REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1qqc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MILDADYITE DGKPVIRVFK KEKGEFKIDY DRDFEPYIYA LLKDDSAIED DATA SEQUENCE IKKITAERHG TTVRVTRAER VKKKFLGRPV EVWKLYFTHP QDVPAIRDKI DATA SEQUENCE REHPAVVDIY EYDIPFAKRY LIDRGLIPME GDEELRMLAF DIETLYHEGE DATA SEQUENCE EFGEGPILMI SYADEEGARV ITWKNIDLPY VESVSTEKEM IKRFLKVIQE DATA SEQUENCE KDPDVLITYN GDNFDFAYLK KRSEMLGVKF ILGRDGSEPK IQRMGDRFAV DATA SEQUENCE EVKGRIHFDL YPVIRRTINL PTYTLETVYE PVFGQPKEKV YAEEIARAWE DATA SEQUENCE SGEGLERVAR YSMEDAKATY ELGKEFFPME AQLSRLVGQS LWDVSRSSTG DATA SEQUENCE NLVEWFLLRK AYERNDVAPN KPDERELARR TESYAXXXXK EPEKGLWENI DATA SEQUENCE VYLDYKSLYP SIIITHNVSP DTLNREGcRE YDVAPQVGHR FcKDFPGFIP DATA SEQUENCE SLLGDLLEER QKVKKKMKAT VDPIERKLLD YRQRAIKILA NSYYGYYAYA DATA SEQUENCE NARWYCRECA ESVTAWGRQY IETTMREIEE KFGFKVLYAD TDGFFATIPG DATA SEQUENCE ADAETVKNKA KEFLNYINPR LPGLLELEYE GFYRRGFFVT KKKYAVIDEE DATA SEQUENCE DKITTRGLEI VRRDWSEIAK ETQARVLEAI LKHGDVEEAV RIVKEVTEKL DATA SEQUENCE SRHEVPPEKL VIYEXXXXXX XXXXXXGPHV AVAKRLAARG IKIRPGTVIS DATA SEQUENCE YIVLKGPGRV GDRAIPFDEF DPAKHRYDAE YYIENQVLPA VERILRAFGY DATA SEQUENCE RKEDLR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.325 55.300 0.042 0.000 0.988 1 M CB 0.000 32.635 32.600 0.059 0.000 1.302 2 I N 5.846 126.439 120.570 0.037 0.000 2.452 2 I HA 0.075 4.241 4.170 -0.006 0.000 0.287 2 I C 0.705 176.866 176.117 0.073 0.000 1.079 2 I CA -0.108 61.218 61.300 0.044 0.000 1.387 2 I CB 0.953 38.964 38.000 0.018 0.000 1.404 2 I HN 0.805 nan 8.210 nan 0.000 0.522 3 L N 4.422 125.716 121.223 0.118 0.000 2.202 3 L HA 0.206 4.542 4.340 -0.006 0.000 0.205 3 L C 0.431 177.373 176.870 0.121 0.000 1.083 3 L CA 0.760 55.679 54.840 0.132 0.000 0.790 3 L CB -0.079 42.085 42.059 0.175 0.000 0.942 3 L HN 0.668 nan 8.230 nan 0.000 0.452 4 D N -2.086 118.414 120.400 0.166 0.000 2.804 4 D HA 0.582 5.219 4.640 -0.006 0.000 0.309 4 D C -1.942 174.500 176.300 0.236 0.000 1.311 4 D CA 0.034 54.125 54.000 0.153 0.000 0.765 4 D CB 1.433 42.285 40.800 0.086 0.000 1.293 4 D HN -0.003 nan 8.370 nan 0.000 0.434 5 A N 0.641 123.559 122.820 0.163 0.000 2.549 5 A HA 0.759 5.076 4.320 -0.006 0.000 0.297 5 A C -1.432 176.215 177.584 0.104 0.000 1.061 5 A CA -0.164 51.936 52.037 0.106 0.000 0.690 5 A CB 1.800 20.798 19.000 -0.003 0.000 1.287 5 A HN 0.655 nan 8.150 nan 0.000 0.402 6 D N -1.139 119.318 120.400 0.095 0.000 3.236 6 D HA 0.641 5.277 4.640 -0.006 0.000 0.325 6 D C -0.794 175.606 176.300 0.166 0.000 1.352 6 D CA 0.068 54.140 54.000 0.121 0.000 0.979 6 D CB 0.467 41.327 40.800 0.099 0.000 1.410 6 D HN 1.285 nan 8.370 nan 0.000 0.588 7 Y N -1.238 119.093 120.300 0.051 0.000 2.641 7 Y HA 0.662 5.209 4.550 -0.006 0.000 0.333 7 Y C -1.432 174.525 175.900 0.095 0.000 1.174 7 Y CA -1.264 56.879 58.100 0.071 0.000 1.057 7 Y CB 0.801 39.368 38.460 0.179 0.000 1.322 7 Y HN 0.680 nan 8.280 nan 0.000 0.457 8 I N -0.678 120.001 120.570 0.181 0.000 3.322 8 I HA 0.958 5.124 4.170 -0.006 0.000 0.313 8 I C -1.205 175.079 176.117 0.279 0.000 1.129 8 I CA -1.229 60.130 61.300 0.099 0.000 0.963 8 I CB 2.616 40.672 38.000 0.094 0.000 1.273 8 I HN 0.688 nan 8.210 nan 0.000 0.473 9 T N 1.015 115.693 114.554 0.206 0.000 2.921 9 T HA 0.434 4.780 4.350 -0.006 0.000 0.297 9 T C -1.072 173.710 174.700 0.136 0.000 1.013 9 T CA -0.546 61.694 62.100 0.234 0.000 0.990 9 T CB 1.607 70.653 68.868 0.296 0.000 1.023 9 T HN 0.606 nan 8.240 nan 0.000 0.447 10 E N 2.022 122.294 120.200 0.120 0.000 2.218 10 E HA 0.310 4.656 4.350 -0.006 0.000 0.263 10 E C -0.908 175.730 176.600 0.064 0.000 0.879 10 E CA -0.886 55.558 56.400 0.074 0.000 0.762 10 E CB 1.352 31.087 29.700 0.057 0.000 1.166 10 E HN 0.587 nan 8.360 nan 0.000 0.415 11 D N 2.279 122.707 120.400 0.046 0.000 2.751 11 D HA -0.212 4.424 4.640 -0.006 0.000 0.233 11 D C 0.903 177.227 176.300 0.039 0.000 1.149 11 D CA 1.733 55.754 54.000 0.036 0.000 0.682 11 D CB -1.226 39.592 40.800 0.031 0.000 1.068 11 D HN 1.047 nan 8.370 nan 0.000 0.429 12 G N -0.916 107.906 108.800 0.037 0.000 2.179 12 G HA2 -0.355 3.602 3.960 -0.006 0.000 0.260 12 G HA3 -0.355 3.602 3.960 -0.006 0.000 0.260 12 G C 0.225 175.190 174.900 0.108 0.000 0.977 12 G CA 0.691 45.801 45.100 0.015 0.000 0.641 12 G HN 0.500 nan 8.290 nan 0.000 0.533 13 K N 1.376 121.861 120.400 0.142 0.000 2.270 13 K HA 0.526 4.843 4.320 -0.006 0.000 0.255 13 K C -2.587 174.132 176.600 0.200 0.000 0.936 13 K CA -2.028 54.358 56.287 0.165 0.000 0.809 13 K CB 2.983 35.546 32.500 0.104 0.000 1.131 13 K HN 0.067 nan 8.250 nan 0.000 0.427 14 P HA 0.141 nan 4.420 nan 0.000 0.278 14 P C -0.767 176.667 177.300 0.223 0.000 1.238 14 P CA -0.409 62.783 63.100 0.153 0.000 0.794 14 P CB 1.101 32.657 31.700 -0.241 0.000 0.955 15 V N 4.316 124.402 119.914 0.286 0.000 2.524 15 V HA 0.218 4.334 4.120 -0.006 0.000 0.297 15 V C 0.454 176.663 176.094 0.191 0.000 1.035 15 V CA -0.783 61.647 62.300 0.216 0.000 0.867 15 V CB 1.723 33.668 31.823 0.204 0.000 1.004 15 V HN 0.454 nan 8.190 nan 0.000 0.426 16 I N 4.792 125.374 120.570 0.021 0.000 2.575 16 I HA 0.401 4.567 4.170 -0.006 0.000 0.285 16 I C 0.502 176.454 176.117 -0.275 0.000 1.085 16 I CA 0.112 61.287 61.300 -0.208 0.000 1.403 16 I CB 1.046 38.607 38.000 -0.732 0.000 1.409 16 I HN 0.559 nan 8.210 nan 0.000 0.557 17 R N 4.710 124.997 120.500 -0.354 0.000 2.476 17 R HA 0.560 4.896 4.340 -0.006 0.000 0.305 17 R C -1.245 174.664 176.300 -0.652 0.000 0.965 17 R CA -0.687 55.026 56.100 -0.644 0.000 0.867 17 R CB 2.295 32.141 30.300 -0.756 0.000 1.176 17 R HN 0.299 nan 8.270 nan 0.000 0.447 18 V N 4.903 124.438 119.914 -0.631 0.000 2.357 18 V HA 0.366 4.482 4.120 -0.006 0.000 0.284 18 V C -0.582 175.218 176.094 -0.490 0.000 1.018 18 V CA -0.646 61.417 62.300 -0.395 0.000 0.841 18 V CB 0.908 32.608 31.823 -0.206 0.000 0.991 18 V HN 0.534 nan 8.190 nan 0.000 0.437 19 F N 4.435 124.296 119.950 -0.149 0.000 2.421 19 F HA 0.517 5.040 4.527 -0.006 0.000 0.358 19 F C 0.693 176.431 175.800 -0.102 0.000 1.115 19 F CA -0.249 57.665 58.000 -0.145 0.000 1.160 19 F CB 0.656 39.695 39.000 0.066 0.000 1.123 19 F HN 0.323 nan 8.300 nan 0.000 0.508 20 K N 2.153 122.503 120.400 -0.083 0.000 2.295 20 K HA 0.542 4.859 4.320 -0.006 0.000 0.239 20 K C -0.618 176.007 176.600 0.040 0.000 0.991 20 K CA -1.357 54.917 56.287 -0.021 0.000 0.845 20 K CB 1.871 34.322 32.500 -0.081 0.000 1.197 20 K HN 0.154 nan 8.250 nan 0.000 0.441 21 K N 2.971 123.428 120.400 0.095 0.000 2.723 21 K HA 0.120 4.437 4.320 -0.006 0.000 0.229 21 K C -1.679 174.970 176.600 0.082 0.000 1.022 21 K CA -0.224 56.150 56.287 0.146 0.000 1.045 21 K CB 0.759 33.370 32.500 0.183 0.000 1.227 21 K HN 0.805 nan 8.250 nan 0.000 0.516 22 E N 2.376 122.609 120.200 0.055 0.000 2.224 22 E HA 0.381 4.728 4.350 -0.006 0.000 0.265 22 E C -0.847 175.776 176.600 0.039 0.000 0.878 22 E CA -0.846 55.578 56.400 0.039 0.000 0.759 22 E CB 1.325 31.036 29.700 0.018 0.000 1.164 22 E HN 0.294 nan 8.360 nan 0.000 0.414 23 K N 1.867 122.290 120.400 0.038 0.000 3.148 23 K HA -0.297 4.019 4.320 -0.006 0.000 0.267 23 K C 0.699 177.323 176.600 0.040 0.000 0.996 23 K CA 0.657 56.965 56.287 0.035 0.000 0.737 23 K CB -1.790 30.726 32.500 0.026 0.000 1.308 23 K HN 1.154 nan 8.250 nan 0.000 0.470 24 G N -0.213 108.617 108.800 0.050 0.000 2.399 24 G HA2 -0.326 3.630 3.960 -0.006 0.000 0.216 24 G HA3 -0.326 3.630 3.960 -0.006 0.000 0.216 24 G C -0.181 174.763 174.900 0.072 0.000 1.096 24 G CA 0.343 45.475 45.100 0.053 0.000 0.650 24 G HN 0.582 nan 8.290 nan 0.000 0.512 25 E N 0.224 120.471 120.200 0.079 0.000 2.244 25 E HA 0.677 5.024 4.350 -0.006 0.000 0.266 25 E C -0.775 175.923 176.600 0.162 0.000 0.914 25 E CA -1.273 55.196 56.400 0.114 0.000 0.794 25 E CB 2.116 31.871 29.700 0.091 0.000 1.210 25 E HN 0.279 nan 8.360 nan 0.000 0.414 26 F N 1.793 121.762 119.950 0.032 0.000 2.471 26 F HA 0.331 4.854 4.527 -0.006 0.000 0.353 26 F C -0.366 175.459 175.800 0.041 0.000 1.113 26 F CA 0.173 58.199 58.000 0.044 0.000 1.262 26 F CB 0.619 39.649 39.000 0.049 0.000 1.146 26 F HN 0.390 nan 8.300 nan 0.000 0.578 27 K N 6.183 126.187 120.400 -0.659 0.000 2.512 27 K HA 0.628 4.944 4.320 -0.006 0.000 0.263 27 K C -1.555 174.596 176.600 -0.748 0.000 0.966 27 K CA -0.864 55.108 56.287 -0.526 0.000 0.851 27 K CB 2.660 35.015 32.500 -0.241 0.000 1.395 27 K HN 0.516 nan 8.250 nan 0.000 0.440 28 I N 1.843 122.110 120.570 -0.503 0.000 2.503 28 I HA 0.183 4.349 4.170 -0.006 0.000 0.282 28 I C -1.102 174.731 176.117 -0.473 0.000 1.059 28 I CA -0.807 60.133 61.300 -0.599 0.000 1.081 28 I CB 1.723 39.360 38.000 -0.605 0.000 1.210 28 I HN 0.384 nan 8.210 nan 0.000 0.450 29 D N 5.822 125.959 120.400 -0.439 0.000 2.264 29 D HA 0.300 4.936 4.640 -0.006 0.000 0.250 29 D C -0.777 175.298 176.300 -0.375 0.000 1.113 29 D CA 0.313 54.157 54.000 -0.260 0.000 0.871 29 D CB 1.379 42.078 40.800 -0.168 0.000 1.167 29 D HN 0.220 nan 8.370 nan 0.000 0.447 30 Y N 0.496 120.711 120.300 -0.142 0.000 2.457 30 Y HA 0.345 4.892 4.550 -0.006 0.000 0.333 30 Y C 0.481 176.325 175.900 -0.094 0.000 1.119 30 Y CA -0.696 57.325 58.100 -0.132 0.000 1.143 30 Y CB 1.569 39.974 38.460 -0.093 0.000 1.230 30 Y HN 0.145 nan 8.280 nan 0.000 0.469 31 D N 1.036 121.469 120.400 0.055 0.000 2.616 31 D HA 0.251 4.888 4.640 -0.006 0.000 0.238 31 D C -0.292 176.050 176.300 0.071 0.000 1.354 31 D CA -0.468 53.554 54.000 0.037 0.000 0.970 31 D CB 1.052 41.826 40.800 -0.044 0.000 1.369 31 D HN 0.660 nan 8.370 nan 0.000 0.585 32 R N 1.523 122.083 120.500 0.100 0.000 2.317 32 R HA 0.145 4.481 4.340 -0.006 0.000 0.208 32 R C -0.140 176.241 176.300 0.135 0.000 0.914 32 R CA 0.166 56.334 56.100 0.113 0.000 1.060 32 R CB 0.760 31.110 30.300 0.082 0.000 1.015 32 R HN 0.202 nan 8.270 nan 0.000 0.498 33 D N -0.064 120.432 120.400 0.161 0.000 2.559 33 D HA 0.028 4.665 4.640 -0.006 0.000 0.234 33 D C -0.787 175.684 176.300 0.285 0.000 1.226 33 D CA -0.042 54.067 54.000 0.182 0.000 0.830 33 D CB 0.178 41.061 40.800 0.138 0.000 1.028 33 D HN -0.003 nan 8.370 nan 0.000 0.492 34 F N 1.942 121.987 119.950 0.159 0.000 2.399 34 F HA 0.334 4.857 4.527 -0.006 0.000 0.334 34 F C 0.093 176.078 175.800 0.309 0.000 1.097 34 F CA -0.828 57.298 58.000 0.210 0.000 1.076 34 F CB 1.071 40.156 39.000 0.140 0.000 1.162 34 F HN -0.273 nan 8.300 nan 0.000 0.495 35 E N 6.435 126.437 120.200 -0.330 0.000 2.187 35 E HA 0.355 4.701 4.350 -0.006 0.000 0.268 35 E C -2.535 173.976 176.600 -0.148 0.000 0.896 35 E CA -2.111 54.235 56.400 -0.090 0.000 0.766 35 E CB 1.712 31.485 29.700 0.122 0.000 1.142 35 E HN 0.365 nan 8.360 nan 0.000 0.408 36 P HA 0.120 nan 4.420 nan 0.000 0.274 36 P C -1.359 176.012 177.300 0.118 0.000 1.237 36 P CA -0.034 63.056 63.100 -0.018 0.000 0.793 36 P CB 0.301 31.924 31.700 -0.128 0.000 0.977 37 Y N -0.397 119.920 120.300 0.027 0.000 2.779 37 Y HA 0.724 5.270 4.550 -0.006 0.000 0.340 37 Y C -1.292 174.566 175.900 -0.069 0.000 1.252 37 Y CA -1.524 56.528 58.100 -0.080 0.000 1.072 37 Y CB 0.368 38.488 38.460 -0.567 0.000 1.343 37 Y HN 0.444 nan 8.280 nan 0.000 0.450 38 I N -1.848 118.847 120.570 0.208 0.000 3.458 38 I HA 0.807 4.973 4.170 -0.006 0.000 0.316 38 I C -2.091 173.980 176.117 -0.077 0.000 1.202 38 I CA -1.522 59.861 61.300 0.139 0.000 0.929 38 I CB 2.776 40.929 38.000 0.255 0.000 1.340 38 I HN 0.685 nan 8.210 nan 0.000 0.481 39 Y N 0.748 121.235 120.300 0.311 0.000 2.570 39 Y HA 0.873 5.420 4.550 -0.006 0.000 0.345 39 Y C -0.122 175.940 175.900 0.270 0.000 1.014 39 Y CA -0.832 57.420 58.100 0.254 0.000 1.063 39 Y CB 2.341 40.942 38.460 0.234 0.000 1.272 39 Y HN 0.847 nan 8.280 nan 0.000 0.477 40 A N 1.943 125.015 122.820 0.420 0.000 2.488 40 A HA 0.642 4.959 4.320 -0.006 0.000 0.298 40 A C -2.352 175.401 177.584 0.282 0.000 1.044 40 A CA -0.574 51.640 52.037 0.295 0.000 0.693 40 A CB 1.352 20.456 19.000 0.173 0.000 1.272 40 A HN 0.616 nan 8.150 nan 0.000 0.402 41 L N 2.996 124.356 121.223 0.227 0.000 2.262 41 L HA 0.685 5.022 4.340 -0.006 0.000 0.288 41 L C -1.413 175.529 176.870 0.121 0.000 1.035 41 L CA -0.335 54.604 54.840 0.166 0.000 0.820 41 L CB 0.549 42.688 42.059 0.134 0.000 1.204 41 L HN 0.551 nan 8.230 nan 0.000 0.424 42 L N 5.174 126.484 121.223 0.144 0.000 2.309 42 L HA 0.441 4.777 4.340 -0.006 0.000 0.282 42 L C 1.363 178.275 176.870 0.070 0.000 1.036 42 L CA -0.064 54.817 54.840 0.067 0.000 0.806 42 L CB 1.215 43.279 42.059 0.009 0.000 1.220 42 L HN 0.540 nan 8.230 nan 0.000 0.429 43 K N 0.561 120.986 120.400 0.042 0.000 2.360 43 K HA -0.100 4.216 4.320 -0.006 0.000 0.201 43 K C -0.311 176.318 176.600 0.048 0.000 1.046 43 K CA 1.148 57.462 56.287 0.044 0.000 0.940 43 K CB -0.027 32.496 32.500 0.038 0.000 0.748 43 K HN 0.664 nan 8.250 nan 0.000 0.465 44 D N -1.175 119.253 120.400 0.047 0.000 2.795 44 D HA 0.036 4.673 4.640 -0.006 0.000 0.206 44 D C -0.273 176.054 176.300 0.045 0.000 1.278 44 D CA -0.370 53.661 54.000 0.053 0.000 0.839 44 D CB 1.151 41.971 40.800 0.034 0.000 1.700 44 D HN -0.185 nan 8.370 nan 0.000 0.549 45 D N 1.250 121.716 120.400 0.110 0.000 2.220 45 D HA -0.227 4.409 4.640 -0.006 0.000 0.198 45 D C 1.867 178.130 176.300 -0.061 0.000 1.001 45 D CA 1.754 55.831 54.000 0.128 0.000 0.875 45 D CB -0.133 40.832 40.800 0.274 0.000 0.921 45 D HN 0.488 nan 8.370 nan 0.000 0.454 46 S N 0.703 116.386 115.700 -0.029 0.000 2.440 46 S HA -0.130 4.336 4.470 -0.006 0.000 0.240 46 S C 2.043 176.578 174.600 -0.109 0.000 1.014 46 S CA 1.151 59.317 58.200 -0.057 0.000 0.980 46 S CB -0.244 62.945 63.200 -0.018 0.000 0.775 46 S HN 0.309 nan 8.310 nan 0.000 0.499 47 A N 2.153 124.889 122.820 -0.139 0.000 2.119 47 A HA 0.212 4.528 4.320 -0.006 0.000 0.217 47 A C 2.123 179.536 177.584 -0.285 0.000 1.153 47 A CA 0.824 52.762 52.037 -0.165 0.000 0.692 47 A CB -0.944 17.960 19.000 -0.159 0.000 0.799 47 A HN 0.849 nan 8.150 nan 0.000 0.458 48 I N -2.665 117.638 120.570 -0.445 0.000 2.208 48 I HA -0.193 3.973 4.170 -0.006 0.000 0.245 48 I C 1.625 177.549 176.117 -0.322 0.000 1.097 48 I CA 1.748 62.721 61.300 -0.546 0.000 1.363 48 I CB -0.577 36.843 38.000 -0.968 0.000 1.051 48 I HN 0.049 nan 8.210 nan 0.000 0.413 49 E N 1.012 121.070 120.200 -0.236 0.000 2.401 49 E HA -0.208 4.138 4.350 -0.006 0.000 0.199 49 E C 1.538 178.082 176.600 -0.093 0.000 1.023 49 E CA 0.996 57.313 56.400 -0.138 0.000 0.859 49 E CB -0.386 29.256 29.700 -0.097 0.000 0.780 49 E HN 0.668 nan 8.360 nan 0.000 0.523 50 D N 0.195 120.541 120.400 -0.090 0.000 2.269 50 D HA 0.027 4.663 4.640 -0.006 0.000 0.220 50 D C 2.052 178.335 176.300 -0.027 0.000 0.962 50 D CA 0.137 54.128 54.000 -0.016 0.000 0.884 50 D CB 0.198 41.044 40.800 0.077 0.000 1.023 50 D HN 0.127 nan 8.370 nan 0.000 0.484 51 I N 1.013 121.512 120.570 -0.118 0.000 2.361 51 I HA -0.208 3.959 4.170 -0.006 0.000 0.251 51 I C 2.181 178.244 176.117 -0.090 0.000 1.133 51 I CA 0.860 62.081 61.300 -0.132 0.000 1.413 51 I CB -0.095 37.755 38.000 -0.251 0.000 1.073 51 I HN -0.090 nan 8.210 nan 0.000 0.424 52 K N 0.922 121.257 120.400 -0.109 0.000 2.442 52 K HA -0.132 4.185 4.320 -0.006 0.000 0.198 52 K C 1.450 178.021 176.600 -0.047 0.000 1.044 52 K CA 0.895 57.130 56.287 -0.086 0.000 0.948 52 K CB -0.021 32.424 32.500 -0.091 0.000 0.762 52 K HN 0.372 nan 8.250 nan 0.000 0.472 53 K N 0.293 120.675 120.400 -0.030 0.000 2.358 53 K HA 0.201 4.518 4.320 -0.006 0.000 0.197 53 K C 0.375 176.979 176.600 0.007 0.000 1.025 53 K CA -0.132 56.148 56.287 -0.010 0.000 1.104 53 K CB 0.509 33.003 32.500 -0.010 0.000 0.855 53 K HN 0.031 nan 8.250 nan 0.000 0.531 54 I N 1.246 121.827 120.570 0.017 0.000 2.754 54 I HA -0.035 4.131 4.170 -0.006 0.000 0.285 54 I C 0.590 176.730 176.117 0.039 0.000 1.166 54 I CA 0.565 61.885 61.300 0.034 0.000 1.417 54 I CB 0.974 39.003 38.000 0.049 0.000 1.382 54 I HN -0.028 nan 8.210 nan 0.000 0.588 55 T N 3.493 118.069 114.554 0.036 0.000 2.816 55 T HA 0.816 5.163 4.350 -0.006 0.000 0.299 55 T C -1.296 173.422 174.700 0.030 0.000 1.230 55 T CA -0.268 61.856 62.100 0.039 0.000 1.007 55 T CB 1.745 70.630 68.868 0.027 0.000 1.289 55 T HN 0.814 nan 8.240 nan 0.000 0.508 56 A N 1.531 124.369 122.820 0.029 0.000 2.529 56 A HA 0.870 5.186 4.320 -0.006 0.000 0.296 56 A C -1.651 175.938 177.584 0.009 0.000 1.205 56 A CA -0.692 51.353 52.037 0.013 0.000 0.671 56 A CB 1.390 20.392 19.000 0.004 0.000 1.301 56 A HN 0.745 nan 8.150 nan 0.000 0.450 57 E N -0.547 119.652 120.200 -0.000 0.000 2.340 57 E HA 0.622 4.968 4.350 -0.006 0.000 0.273 57 E C -1.041 175.550 176.600 -0.014 0.000 0.891 57 E CA -0.677 55.722 56.400 -0.002 0.000 0.757 57 E CB 2.756 32.461 29.700 0.008 0.000 1.231 57 E HN 0.559 nan 8.360 nan 0.000 0.439 58 R N 1.536 122.020 120.500 -0.026 0.000 2.564 58 R HA 0.288 4.624 4.340 -0.006 0.000 0.284 58 R C -0.866 175.436 176.300 0.004 0.000 1.031 58 R CA -0.293 55.766 56.100 -0.069 0.000 0.904 58 R CB 0.661 30.850 30.300 -0.185 0.000 1.199 58 R HN 0.884 nan 8.270 nan 0.000 0.443 59 H N 2.741 121.797 119.070 -0.024 0.000 2.791 59 H HA -0.210 4.342 4.556 -0.006 0.000 0.302 59 H C 0.862 176.179 175.328 -0.018 0.000 1.198 59 H CA 0.623 56.656 56.048 -0.025 0.000 1.145 59 H CB -0.747 28.991 29.762 -0.040 0.000 1.385 59 H HN 1.147 nan 8.280 nan 0.000 0.409 60 G N -0.530 108.327 108.800 0.095 0.000 2.189 60 G HA2 -0.353 3.603 3.960 -0.006 0.000 0.267 60 G HA3 -0.353 3.603 3.960 -0.006 0.000 0.267 60 G C 0.339 175.262 174.900 0.039 0.000 0.975 60 G CA 0.929 46.059 45.100 0.050 0.000 0.644 60 G HN 0.520 nan 8.290 nan 0.000 0.537 61 T N 1.190 115.770 114.554 0.044 0.000 2.925 61 T HA 0.590 4.936 4.350 -0.006 0.000 0.285 61 T C 0.407 175.116 174.700 0.016 0.000 1.021 61 T CA 0.194 62.310 62.100 0.027 0.000 1.042 61 T CB 1.614 70.498 68.868 0.027 0.000 1.037 61 T HN 0.181 nan 8.240 nan 0.000 0.481 62 T N 2.260 116.823 114.554 0.015 0.000 2.919 62 T HA 0.398 4.744 4.350 -0.006 0.000 0.302 62 T C -0.103 174.611 174.700 0.022 0.000 1.031 62 T CA -0.371 61.739 62.100 0.017 0.000 1.127 62 T CB 0.490 69.368 68.868 0.016 0.000 0.952 62 T HN 0.283 nan 8.240 nan 0.000 0.540 63 V N 4.815 124.748 119.914 0.031 0.000 2.495 63 V HA 0.574 4.690 4.120 -0.006 0.000 0.298 63 V C 0.200 176.346 176.094 0.087 0.000 1.031 63 V CA -0.779 61.556 62.300 0.058 0.000 0.871 63 V CB 1.697 33.550 31.823 0.050 0.000 0.988 63 V HN 0.768 nan 8.190 nan 0.000 0.432 64 R N 2.379 122.943 120.500 0.106 0.000 2.922 64 R HA 0.712 5.048 4.340 -0.006 0.000 0.256 64 R C -1.477 174.861 176.300 0.063 0.000 1.138 64 R CA -0.983 55.169 56.100 0.085 0.000 0.995 64 R CB 2.194 32.512 30.300 0.030 0.000 1.226 64 R HN 0.424 nan 8.270 nan 0.000 0.481 65 V N 1.544 121.427 119.914 -0.051 0.000 2.530 65 V HA 0.047 4.164 4.120 -0.006 0.000 0.282 65 V C 0.952 176.936 176.094 -0.184 0.000 1.048 65 V CA 0.304 62.442 62.300 -0.270 0.000 0.997 65 V CB 1.340 33.029 31.823 -0.224 0.000 0.987 65 V HN 0.865 nan 8.190 nan 0.000 0.477 66 T N 4.959 119.378 114.554 -0.224 0.000 2.706 66 T HA 0.112 4.458 4.350 -0.006 0.000 0.255 66 T C 0.786 175.443 174.700 -0.071 0.000 1.048 66 T CA 0.979 63.020 62.100 -0.099 0.000 1.153 66 T CB 0.055 68.887 68.868 -0.060 0.000 0.865 66 T HN 0.583 nan 8.240 nan 0.000 0.414 67 R N -0.443 120.036 120.500 -0.036 0.000 2.855 67 R HA 0.774 5.110 4.340 -0.006 0.000 0.266 67 R C -1.702 174.670 176.300 0.120 0.000 1.034 67 R CA -0.886 55.222 56.100 0.014 0.000 0.944 67 R CB 2.098 32.361 30.300 -0.062 0.000 1.219 67 R HN 0.305 nan 8.270 nan 0.000 0.474 68 A N 1.176 124.091 122.820 0.158 0.000 2.459 68 A HA 0.482 4.798 4.320 -0.006 0.000 0.296 68 A C -1.524 176.281 177.584 0.369 0.000 1.039 68 A CA -0.779 51.409 52.037 0.252 0.000 0.698 68 A CB 1.497 20.588 19.000 0.151 0.000 1.261 68 A HN 0.785 nan 8.150 nan 0.000 0.405 69 E N 1.809 122.243 120.200 0.391 0.000 2.308 69 E HA 0.523 4.869 4.350 -0.006 0.000 0.275 69 E C -0.650 175.873 176.600 -0.128 0.000 0.890 69 E CA -0.968 55.553 56.400 0.201 0.000 0.754 69 E CB 1.960 31.741 29.700 0.134 0.000 1.207 69 E HN 0.644 nan 8.360 nan 0.000 0.426 70 R N 2.280 122.353 120.500 -0.712 0.000 2.442 70 R HA 0.360 4.697 4.340 -0.006 0.000 0.291 70 R C -1.167 174.813 176.300 -0.534 0.000 1.069 70 R CA -0.177 55.184 56.100 -1.232 0.000 1.022 70 R CB 0.826 30.245 30.300 -1.469 0.000 0.976 70 R HN 0.458 nan 8.270 nan 0.000 0.443 71 V N 4.520 124.178 119.914 -0.426 0.000 2.925 71 V HA 0.312 4.428 4.120 -0.006 0.000 0.311 71 V C -0.763 175.202 176.094 -0.214 0.000 1.104 71 V CA -0.984 61.177 62.300 -0.231 0.000 0.954 71 V CB 2.434 34.193 31.823 -0.107 0.000 1.022 71 V HN 0.770 nan 8.190 nan 0.000 0.427 72 K N 3.509 123.808 120.400 -0.168 0.000 2.211 72 K HA 0.687 5.003 4.320 -0.006 0.000 0.275 72 K C -0.763 175.747 176.600 -0.149 0.000 1.024 72 K CA -0.556 55.641 56.287 -0.150 0.000 0.887 72 K CB 1.478 33.906 32.500 -0.120 0.000 1.084 72 K HN 0.530 nan 8.250 nan 0.000 0.463 73 K N 1.765 122.071 120.400 -0.157 0.000 2.430 73 K HA 0.404 4.720 4.320 -0.006 0.000 0.268 73 K C -1.157 175.372 176.600 -0.119 0.000 1.043 73 K CA -1.049 55.141 56.287 -0.161 0.000 0.899 73 K CB 1.929 34.284 32.500 -0.241 0.000 1.472 73 K HN 0.266 nan 8.250 nan 0.000 0.451 74 K N 1.092 121.430 120.400 -0.102 0.000 2.323 74 K HA 0.427 4.743 4.320 -0.006 0.000 0.259 74 K C -1.575 175.023 176.600 -0.004 0.000 0.947 74 K CA -0.566 55.682 56.287 -0.065 0.000 0.819 74 K CB 1.325 33.771 32.500 -0.089 0.000 1.109 74 K HN 0.331 nan 8.250 nan 0.000 0.429 75 F N 4.479 124.332 119.950 -0.161 0.000 2.539 75 F HA 0.273 4.796 4.527 -0.006 0.000 0.328 75 F C -0.564 175.185 175.800 -0.084 0.000 1.148 75 F CA -1.135 56.769 58.000 -0.160 0.000 0.940 75 F CB 0.792 39.668 39.000 -0.208 0.000 1.194 75 F HN 0.435 nan 8.300 nan 0.000 0.438 76 L N 5.912 126.837 121.223 -0.496 0.000 3.795 76 L HA -0.126 4.210 4.340 -0.006 0.000 0.489 76 L C 1.118 177.935 176.870 -0.088 0.000 1.259 76 L CA 1.043 55.709 54.840 -0.290 0.000 0.765 76 L CB -1.828 40.001 42.059 -0.383 0.000 1.519 76 L HN 1.088 nan 8.230 nan 0.000 0.842 77 G N 0.501 109.252 108.800 -0.081 0.000 2.341 77 G HA2 -0.351 3.606 3.960 -0.006 0.000 0.292 77 G HA3 -0.351 3.606 3.960 -0.006 0.000 0.292 77 G C 0.480 175.309 174.900 -0.117 0.000 1.021 77 G CA 0.677 45.706 45.100 -0.118 0.000 0.905 77 G HN 0.654 nan 8.290 nan 0.000 0.508 78 R N -0.469 119.993 120.500 -0.064 0.000 2.512 78 R HA 0.332 4.668 4.340 -0.006 0.000 0.291 78 R C -3.036 173.253 176.300 -0.019 0.000 1.097 78 R CA -1.868 54.215 56.100 -0.029 0.000 0.940 78 R CB 2.079 32.397 30.300 0.028 0.000 1.198 78 R HN 0.061 nan 8.270 nan 0.000 0.429 79 P HA 0.097 nan 4.420 nan 0.000 0.269 79 P C -0.928 176.348 177.300 -0.039 0.000 1.209 79 P CA -0.341 62.729 63.100 -0.051 0.000 0.776 79 P CB 0.906 32.571 31.700 -0.059 0.000 0.876 80 V N 1.482 121.359 119.914 -0.062 0.000 3.225 80 V HA 0.277 4.394 4.120 -0.006 0.000 0.293 80 V C -1.541 174.488 176.094 -0.109 0.000 1.405 80 V CA -0.671 61.587 62.300 -0.071 0.000 1.038 80 V CB 2.362 34.143 31.823 -0.069 0.000 1.123 80 V HN 0.431 nan 8.190 nan 0.000 0.447 81 E N 2.050 122.190 120.200 -0.100 0.000 2.204 81 E HA 0.729 5.076 4.350 -0.006 0.000 0.276 81 E C -1.166 175.361 176.600 -0.122 0.000 0.974 81 E CA -0.466 55.853 56.400 -0.136 0.000 0.815 81 E CB 2.161 31.783 29.700 -0.130 0.000 1.119 81 E HN 0.851 nan 8.360 nan 0.000 0.393 82 V N -0.744 119.066 119.914 -0.173 0.000 3.188 82 V HA 0.577 4.693 4.120 -0.006 0.000 0.305 82 V C -1.740 174.281 176.094 -0.121 0.000 1.232 82 V CA -1.173 61.094 62.300 -0.053 0.000 1.043 82 V CB 1.319 33.116 31.823 -0.043 0.000 1.068 82 V HN 0.612 nan 8.190 nan 0.000 0.439 83 W N 0.984 122.337 121.300 0.090 0.000 2.429 83 W HA 0.668 5.324 4.660 -0.006 0.000 0.314 83 W C 0.207 176.793 176.519 0.111 0.000 1.062 83 W CA -0.433 56.959 57.345 0.080 0.000 1.211 83 W CB 1.623 31.100 29.460 0.029 0.000 1.305 83 W HN 0.680 nan 8.180 nan 0.000 0.476 84 K N 4.637 125.159 120.400 0.202 0.000 2.284 84 K HA 0.402 4.718 4.320 -0.006 0.000 0.287 84 K C -0.861 175.648 176.600 -0.151 0.000 1.081 84 K CA -0.286 55.935 56.287 -0.110 0.000 0.910 84 K CB 0.200 32.535 32.500 -0.276 0.000 1.088 84 K HN 0.542 nan 8.250 nan 0.000 0.478 85 L N 5.688 126.812 121.223 -0.164 0.000 2.282 85 L HA 0.354 4.691 4.340 -0.006 0.000 0.288 85 L C -0.593 176.063 176.870 -0.357 0.000 1.033 85 L CA -1.009 53.724 54.840 -0.179 0.000 0.807 85 L CB 0.438 42.439 42.059 -0.096 0.000 1.209 85 L HN 0.534 nan 8.230 nan 0.000 0.423 86 Y N 2.461 122.569 120.300 -0.320 0.000 2.432 86 Y HA 0.646 5.192 4.550 -0.006 0.000 0.322 86 Y C -0.096 175.380 175.900 -0.707 0.000 1.246 86 Y CA -0.304 57.643 58.100 -0.254 0.000 1.268 86 Y CB 1.226 39.622 38.460 -0.107 0.000 1.276 86 Y HN 0.271 nan 8.280 nan 0.000 0.499 87 F N -2.042 118.003 119.950 0.158 0.000 2.824 87 F HA 0.384 4.907 4.527 -0.006 0.000 0.330 87 F C 0.826 176.641 175.800 0.026 0.000 1.175 87 F CA -0.864 57.170 58.000 0.057 0.000 0.974 87 F CB 1.190 40.188 39.000 -0.003 0.000 1.430 87 F HN 0.287 nan 8.300 nan 0.000 0.507 88 T N -2.272 112.417 114.554 0.224 0.000 3.004 88 T HA 0.017 4.364 4.350 -0.006 0.000 0.243 88 T C -0.564 174.162 174.700 0.042 0.000 1.020 88 T CA 0.968 63.133 62.100 0.109 0.000 1.145 88 T CB -0.165 68.763 68.868 0.100 0.000 0.876 88 T HN 0.453 nan 8.240 nan 0.000 0.449 89 H N 1.582 120.608 119.070 -0.074 0.000 2.538 89 H HA 0.326 4.879 4.556 -0.006 0.000 0.353 89 H C -1.929 173.213 175.328 -0.308 0.000 1.109 89 H CA -2.133 53.788 56.048 -0.212 0.000 1.192 89 H CB 2.235 31.915 29.762 -0.137 0.000 1.555 89 H HN -0.200 nan 8.280 nan 0.000 0.518 90 P HA -0.229 nan 4.420 nan 0.000 0.216 90 P C 0.925 178.051 177.300 -0.289 0.000 1.150 90 P CA 1.195 63.890 63.100 -0.675 0.000 0.843 90 P CB 0.517 31.599 31.700 -1.029 0.000 0.787 91 Q N -0.226 119.554 119.800 -0.033 0.000 2.437 91 Q HA -0.103 4.233 4.340 -0.006 0.000 0.210 91 Q C 1.542 177.515 176.000 -0.044 0.000 0.972 91 Q CA 1.010 56.847 55.803 0.057 0.000 0.903 91 Q CB -0.724 28.115 28.738 0.168 0.000 0.967 91 Q HN 0.333 nan 8.270 nan 0.000 0.486 92 D N -0.240 120.114 120.400 -0.077 0.000 2.117 92 D HA -0.115 4.521 4.640 -0.006 0.000 0.197 92 D C 1.987 178.104 176.300 -0.305 0.000 0.987 92 D CA 0.656 54.569 54.000 -0.146 0.000 0.829 92 D CB -0.088 40.660 40.800 -0.086 0.000 0.961 92 D HN 0.007 nan 8.370 nan 0.000 0.460 93 V N 1.384 121.024 119.914 -0.457 0.000 2.231 93 V HA -0.234 3.883 4.120 -0.006 0.000 0.248 93 V C -0.641 175.298 176.094 -0.259 0.000 1.054 93 V CA 2.030 64.019 62.300 -0.519 0.000 1.015 93 V CB -1.485 30.090 31.823 -0.414 0.000 0.638 93 V HN 0.191 nan 8.190 nan 0.000 0.444 94 P HA -0.112 nan 4.420 nan 0.000 0.221 94 P C 1.177 178.430 177.300 -0.078 0.000 1.145 94 P CA 1.743 64.798 63.100 -0.074 0.000 0.795 94 P CB -0.080 31.601 31.700 -0.032 0.000 0.775 95 A N -1.995 120.767 122.820 -0.097 0.000 2.220 95 A HA 0.160 4.477 4.320 -0.006 0.000 0.211 95 A C 1.853 179.397 177.584 -0.066 0.000 1.176 95 A CA 0.408 52.403 52.037 -0.070 0.000 0.834 95 A CB -0.739 18.225 19.000 -0.060 0.000 0.868 95 A HN 0.218 nan 8.150 nan 0.000 0.488 96 I N -0.929 119.584 120.570 -0.095 0.000 4.456 96 I HA 0.048 4.214 4.170 -0.006 0.000 0.329 96 I C 2.253 178.337 176.117 -0.055 0.000 1.313 96 I CA 0.380 61.651 61.300 -0.049 0.000 1.205 96 I CB -0.023 37.983 38.000 0.010 0.000 1.179 96 I HN 0.398 nan 8.210 nan 0.000 0.419 97 R N 0.772 121.202 120.500 -0.117 0.000 2.080 97 R HA -0.209 4.128 4.340 -0.006 0.000 0.236 97 R C 1.292 177.503 176.300 -0.149 0.000 1.137 97 R CA 2.066 58.080 56.100 -0.143 0.000 0.943 97 R CB -1.076 29.089 30.300 -0.225 0.000 0.846 97 R HN 0.285 nan 8.270 nan 0.000 0.431 98 D N 1.316 121.632 120.400 -0.140 0.000 2.133 98 D HA -0.178 4.459 4.640 -0.006 0.000 0.192 98 D C 1.843 178.098 176.300 -0.076 0.000 1.001 98 D CA 1.766 55.694 54.000 -0.120 0.000 0.844 98 D CB -0.198 40.549 40.800 -0.087 0.000 0.944 98 D HN 0.419 nan 8.370 nan 0.000 0.447 99 K N 0.506 120.879 120.400 -0.045 0.000 2.020 99 K HA -0.120 4.196 4.320 -0.006 0.000 0.212 99 K C 2.429 179.034 176.600 0.007 0.000 1.050 99 K CA 0.856 57.135 56.287 -0.013 0.000 0.929 99 K CB -0.238 32.263 32.500 0.002 0.000 0.714 99 K HN 0.178 nan 8.250 nan 0.000 0.443 100 I N 1.459 122.030 120.570 0.001 0.000 2.248 100 I HA -0.315 3.851 4.170 -0.006 0.000 0.248 100 I C 2.348 178.460 176.117 -0.008 0.000 1.107 100 I CA 1.485 62.790 61.300 0.008 0.000 1.373 100 I CB -0.413 37.593 38.000 0.011 0.000 1.055 100 I HN 0.267 nan 8.210 nan 0.000 0.418 101 R N 0.932 121.401 120.500 -0.052 0.000 2.310 101 R HA 0.063 4.399 4.340 -0.006 0.000 0.202 101 R C 0.941 177.226 176.300 -0.025 0.000 0.933 101 R CA 0.401 56.464 56.100 -0.062 0.000 1.054 101 R CB -0.201 30.015 30.300 -0.141 0.000 0.985 101 R HN 0.382 nan 8.270 nan 0.000 0.489 102 E N 0.825 121.025 120.200 -0.000 0.000 2.465 102 E HA 0.021 4.368 4.350 -0.006 0.000 0.195 102 E C -0.451 176.172 176.600 0.037 0.000 1.028 102 E CA -0.244 56.158 56.400 0.002 0.000 0.899 102 E CB 0.250 29.938 29.700 -0.020 0.000 1.032 102 E HN 0.305 nan 8.360 nan 0.000 0.468 103 H N 2.226 121.272 119.070 -0.041 0.000 2.629 103 H HA 0.076 4.628 4.556 -0.006 0.000 0.357 103 H C -1.496 173.812 175.328 -0.032 0.000 1.121 103 H CA -1.760 54.267 56.048 -0.035 0.000 1.406 103 H CB 1.471 31.211 29.762 -0.037 0.000 1.456 103 H HN -0.101 nan 8.280 nan 0.000 0.579 104 P HA -0.095 nan 4.420 nan 0.000 0.216 104 P C 0.725 178.146 177.300 0.201 0.000 1.153 104 P CA 1.392 64.548 63.100 0.094 0.000 0.848 104 P CB 0.004 31.679 31.700 -0.042 0.000 0.787 105 A N -0.021 123.037 122.820 0.397 0.000 2.265 105 A HA 0.204 4.520 4.320 -0.006 0.000 0.213 105 A C 0.811 178.414 177.584 0.031 0.000 1.255 105 A CA 0.163 52.291 52.037 0.152 0.000 0.862 105 A CB -0.796 18.272 19.000 0.113 0.000 0.852 105 A HN 0.096 nan 8.150 nan 0.000 0.484 106 V N 0.481 120.429 119.914 0.056 0.000 2.334 106 V HA 0.106 4.222 4.120 -0.006 0.000 0.281 106 V C 1.319 177.422 176.094 0.014 0.000 1.016 106 V CA -0.265 62.035 62.300 0.001 0.000 0.832 106 V CB 1.421 33.227 31.823 -0.030 0.000 0.999 106 V HN 0.251 nan 8.190 nan 0.000 0.439 107 V N 3.101 123.028 119.914 0.021 0.000 2.270 107 V HA 0.006 4.123 4.120 -0.006 0.000 0.245 107 V C 0.751 176.835 176.094 -0.017 0.000 1.043 107 V CA 1.763 64.074 62.300 0.019 0.000 1.014 107 V CB -0.186 31.661 31.823 0.040 0.000 0.645 107 V HN 0.965 nan 8.190 nan 0.000 0.447 108 D N -2.232 118.148 120.400 -0.033 0.000 2.764 108 D HA 0.357 4.993 4.640 -0.006 0.000 0.293 108 D C -1.603 174.580 176.300 -0.196 0.000 1.287 108 D CA -0.451 53.445 54.000 -0.175 0.000 0.768 108 D CB 1.897 42.504 40.800 -0.321 0.000 1.288 108 D HN 0.184 nan 8.370 nan 0.000 0.426 109 I N -1.308 119.060 120.570 -0.338 0.000 2.740 109 I HA 0.708 4.875 4.170 -0.006 0.000 0.303 109 I C -1.276 174.727 176.117 -0.191 0.000 1.044 109 I CA -0.717 60.505 61.300 -0.130 0.000 1.064 109 I CB 1.979 39.910 38.000 -0.116 0.000 1.249 109 I HN 0.207 nan 8.210 nan 0.000 0.433 110 Y N 0.664 121.192 120.300 0.379 0.000 2.576 110 Y HA 0.389 4.936 4.550 -0.006 0.000 0.346 110 Y C -0.082 176.045 175.900 0.378 0.000 1.018 110 Y CA -0.892 57.427 58.100 0.365 0.000 1.050 110 Y CB 1.482 40.062 38.460 0.199 0.000 1.280 110 Y HN 0.710 nan 8.280 nan 0.000 0.474 111 E N 0.563 120.926 120.200 0.271 0.000 2.210 111 E HA -0.286 4.060 4.350 -0.006 0.000 0.201 111 E C -0.836 175.818 176.600 0.090 0.000 1.339 111 E CA 0.800 57.290 56.400 0.150 0.000 0.699 111 E CB -1.507 28.432 29.700 0.399 0.000 1.126 111 E HN 0.763 nan 8.360 nan 0.000 0.355 112 Y N -1.285 119.073 120.300 0.096 0.000 2.467 112 Y HA 0.283 4.830 4.550 -0.006 0.000 0.250 112 Y C 0.784 176.688 175.900 0.006 0.000 1.155 112 Y CA -0.075 58.036 58.100 0.020 0.000 1.249 112 Y CB 0.323 38.779 38.460 -0.006 0.000 1.146 112 Y HN 0.038 nan 8.280 nan 0.000 0.524 113 D N -0.105 120.213 120.400 -0.135 0.000 2.720 113 D HA 0.164 4.800 4.640 -0.006 0.000 0.285 113 D C -0.387 175.943 176.300 0.050 0.000 1.359 113 D CA -0.073 53.918 54.000 -0.014 0.000 0.818 113 D CB -0.222 40.550 40.800 -0.047 0.000 1.108 113 D HN 0.145 nan 8.370 nan 0.000 0.474 114 I N 1.763 122.378 120.570 0.075 0.000 2.297 114 I HA 0.309 4.475 4.170 -0.006 0.000 0.291 114 I C -2.129 174.090 176.117 0.169 0.000 1.033 114 I CA -2.200 59.203 61.300 0.173 0.000 1.253 114 I CB 0.563 38.663 38.000 0.167 0.000 1.396 114 I HN -0.243 nan 8.210 nan 0.000 0.476 115 P HA -0.032 nan 4.420 nan 0.000 0.262 115 P C 0.893 178.324 177.300 0.218 0.000 1.182 115 P CA -0.015 63.212 63.100 0.212 0.000 0.761 115 P CB 0.484 32.316 31.700 0.220 0.000 0.795 116 F N 3.899 123.869 119.950 0.033 0.000 2.085 116 F HA -0.343 4.180 4.527 -0.006 0.000 0.299 116 F C 2.120 177.962 175.800 0.070 0.000 1.096 116 F CA 2.407 60.398 58.000 -0.014 0.000 1.227 116 F CB -0.842 37.977 39.000 -0.301 0.000 0.983 116 F HN 0.386 nan 8.300 nan 0.000 0.482 117 A N -0.695 122.176 122.820 0.084 0.000 1.968 117 A HA -0.130 4.186 4.320 -0.006 0.000 0.217 117 A C 2.222 179.770 177.584 -0.061 0.000 1.169 117 A CA 1.415 53.425 52.037 -0.045 0.000 0.638 117 A CB -0.489 18.548 19.000 0.061 0.000 0.812 117 A HN 0.447 nan 8.150 nan 0.000 0.446 118 K N -0.658 119.711 120.400 -0.051 0.000 2.103 118 K HA -0.111 4.205 4.320 -0.006 0.000 0.204 118 K C 2.250 178.782 176.600 -0.113 0.000 1.052 118 K CA 1.239 57.439 56.287 -0.145 0.000 0.945 118 K CB -0.117 32.226 32.500 -0.262 0.000 0.722 118 K HN 0.313 nan 8.250 nan 0.000 0.443 119 R N 0.988 121.469 120.500 -0.031 0.000 2.091 119 R HA -0.203 4.134 4.340 -0.006 0.000 0.238 119 R C 1.989 178.219 176.300 -0.116 0.000 1.136 119 R CA 1.569 57.672 56.100 0.004 0.000 0.959 119 R CB -1.000 29.361 30.300 0.103 0.000 0.856 119 R HN 0.297 nan 8.270 nan 0.000 0.437 120 Y N 0.422 120.456 120.300 -0.443 0.000 2.163 120 Y HA -0.091 4.456 4.550 -0.006 0.000 0.288 120 Y C 1.849 177.417 175.900 -0.554 0.000 1.136 120 Y CA 1.989 59.546 58.100 -0.905 0.000 1.147 120 Y CB -0.239 37.623 38.460 -0.997 0.000 0.987 120 Y HN 0.056 nan 8.280 nan 0.000 0.509 121 L N -0.368 120.683 121.223 -0.287 0.000 2.042 121 L HA -0.267 4.069 4.340 -0.006 0.000 0.210 121 L C 2.413 179.096 176.870 -0.312 0.000 1.076 121 L CA 1.626 56.298 54.840 -0.280 0.000 0.749 121 L CB -0.602 41.364 42.059 -0.155 0.000 0.893 121 L HN 0.306 nan 8.230 nan 0.000 0.432 122 I N -0.212 120.193 120.570 -0.275 0.000 2.252 122 I HA -0.264 3.903 4.170 -0.006 0.000 0.245 122 I C 1.926 177.793 176.117 -0.417 0.000 1.102 122 I CA 1.279 62.428 61.300 -0.252 0.000 1.385 122 I CB -0.318 37.582 38.000 -0.167 0.000 1.064 122 I HN 0.249 nan 8.210 nan 0.000 0.414 123 D N 0.377 120.452 120.400 -0.542 0.000 2.183 123 D HA -0.079 4.557 4.640 -0.006 0.000 0.203 123 D C 2.069 178.155 176.300 -0.356 0.000 0.969 123 D CA 0.766 54.381 54.000 -0.642 0.000 0.842 123 D CB -0.101 40.509 40.800 -0.317 0.000 0.957 123 D HN 0.059 nan 8.370 nan 0.000 0.484 124 R N -0.070 120.119 120.500 -0.519 0.000 2.310 124 R HA 0.207 4.544 4.340 -0.006 0.000 0.202 124 R C 1.035 177.167 176.300 -0.280 0.000 0.933 124 R CA 0.460 56.286 56.100 -0.456 0.000 1.054 124 R CB -0.285 29.511 30.300 -0.840 0.000 0.985 124 R HN 0.186 nan 8.270 nan 0.000 0.489 125 G N 1.709 110.368 108.800 -0.234 0.000 2.249 125 G HA2 -0.271 3.686 3.960 -0.006 0.000 0.273 125 G HA3 -0.271 3.686 3.960 -0.006 0.000 0.273 125 G C 0.028 174.852 174.900 -0.127 0.000 1.036 125 G CA 0.177 45.199 45.100 -0.130 0.000 0.824 125 G HN 0.228 nan 8.290 nan 0.000 0.504 126 L N -0.416 120.703 121.223 -0.173 0.000 2.350 126 L HA 0.634 4.971 4.340 -0.006 0.000 0.275 126 L C 0.797 177.615 176.870 -0.087 0.000 1.099 126 L CA -0.685 54.081 54.840 -0.123 0.000 0.808 126 L CB 1.268 43.244 42.059 -0.137 0.000 1.149 126 L HN 0.065 nan 8.230 nan 0.000 0.442 127 I N 4.440 124.978 120.570 -0.053 0.000 2.448 127 I HA 0.293 4.460 4.170 -0.006 0.000 0.281 127 I C -2.056 174.049 176.117 -0.019 0.000 1.027 127 I CA -1.883 59.397 61.300 -0.034 0.000 1.111 127 I CB 1.932 39.922 38.000 -0.018 0.000 1.236 127 I HN 0.390 nan 8.210 nan 0.000 0.452 128 P HA 0.083 nan 4.420 nan 0.000 0.272 128 P C -0.040 177.261 177.300 0.002 0.000 1.230 128 P CA -0.047 63.052 63.100 -0.002 0.000 0.788 128 P CB 0.706 32.403 31.700 -0.004 0.000 0.949 129 M N -0.699 118.911 119.600 0.016 0.000 2.253 129 M HA -0.186 4.290 4.480 -0.006 0.000 0.195 129 M C 0.652 176.962 176.300 0.017 0.000 0.512 129 M CA 0.872 56.183 55.300 0.019 0.000 0.442 129 M CB -2.622 29.969 32.600 -0.015 0.000 1.189 129 M HN 0.646 nan 8.290 nan 0.000 0.923 130 E N -0.701 119.511 120.200 0.021 0.000 2.330 130 E HA 0.224 4.570 4.350 -0.006 0.000 0.200 130 E C 1.603 178.217 176.600 0.024 0.000 0.922 130 E CA 0.723 57.134 56.400 0.018 0.000 0.935 130 E CB 0.397 30.104 29.700 0.011 0.000 0.917 130 E HN 0.664 nan 8.360 nan 0.000 0.491 131 G N 0.589 109.406 108.800 0.029 0.000 2.311 131 G HA2 -0.174 3.782 3.960 -0.006 0.000 0.274 131 G HA3 -0.174 3.782 3.960 -0.006 0.000 0.274 131 G C 0.385 175.306 174.900 0.034 0.000 1.511 131 G CA 0.744 45.862 45.100 0.030 0.000 1.041 131 G HN 0.309 nan 8.290 nan 0.000 0.527 132 D N -1.156 119.266 120.400 0.036 0.000 2.740 132 D HA 0.104 4.740 4.640 -0.006 0.000 0.305 132 D C 0.070 176.394 176.300 0.039 0.000 1.583 132 D CA -0.244 53.778 54.000 0.037 0.000 0.790 132 D CB -0.057 40.761 40.800 0.030 0.000 1.187 132 D HN 0.407 nan 8.370 nan 0.000 0.447 133 E N 0.459 120.686 120.200 0.045 0.000 2.349 133 E HA 0.249 4.595 4.350 -0.006 0.000 0.262 133 E C -0.263 176.362 176.600 0.042 0.000 1.088 133 E CA -0.348 56.078 56.400 0.044 0.000 0.899 133 E CB 1.102 30.833 29.700 0.050 0.000 1.044 133 E HN 0.245 nan 8.360 nan 0.000 0.420 134 E N 2.248 122.468 120.200 0.033 0.000 2.092 134 E HA 0.340 4.686 4.350 -0.006 0.000 0.271 134 E C -0.738 175.871 176.600 0.015 0.000 0.919 134 E CA -0.269 56.143 56.400 0.020 0.000 0.760 134 E CB 0.800 30.514 29.700 0.023 0.000 1.106 134 E HN 0.201 nan 8.360 nan 0.000 0.408 135 L N 3.242 124.457 121.223 -0.012 0.000 2.295 135 L HA 0.454 4.790 4.340 -0.006 0.000 0.285 135 L C 0.473 177.323 176.870 -0.033 0.000 1.035 135 L CA -0.961 53.868 54.840 -0.019 0.000 0.806 135 L CB 1.170 43.205 42.059 -0.039 0.000 1.214 135 L HN 0.414 nan 8.230 nan 0.000 0.426 136 R N 3.704 124.206 120.500 0.003 0.000 2.347 136 R HA 0.449 4.786 4.340 -0.006 0.000 0.304 136 R C -0.524 175.801 176.300 0.042 0.000 1.072 136 R CA 0.099 56.216 56.100 0.029 0.000 0.980 136 R CB 0.770 31.088 30.300 0.029 0.000 0.986 136 R HN 0.560 nan 8.270 nan 0.000 0.448 137 M N 3.367 123.027 119.600 0.100 0.000 2.724 137 M HA 0.617 5.093 4.480 -0.006 0.000 0.310 137 M C -0.841 175.653 176.300 0.323 0.000 1.217 137 M CA -1.042 54.356 55.300 0.163 0.000 0.894 137 M CB 2.099 34.740 32.600 0.070 0.000 1.719 137 M HN 0.491 nan 8.290 nan 0.000 0.479 138 L N 0.621 122.062 121.223 0.363 0.000 2.735 138 L HA 0.755 5.092 4.340 -0.006 0.000 0.258 138 L C -1.866 175.264 176.870 0.434 0.000 0.920 138 L CA -0.349 54.715 54.840 0.374 0.000 0.958 138 L CB 1.535 43.727 42.059 0.222 0.000 1.499 138 L HN 0.925 nan 8.230 nan 0.000 0.441 139 A N 3.086 126.174 122.820 0.446 0.000 2.261 139 A HA 0.999 5.315 4.320 -0.006 0.000 0.323 139 A C -1.128 176.712 177.584 0.427 0.000 1.107 139 A CA -0.287 51.972 52.037 0.370 0.000 0.883 139 A CB 1.222 20.389 19.000 0.279 0.000 1.251 139 A HN 1.057 nan 8.150 nan 0.000 0.502 140 F N -1.392 118.674 119.950 0.193 0.000 2.725 140 F HA 0.733 5.256 4.527 -0.006 0.000 0.309 140 F C -1.648 174.176 175.800 0.040 0.000 1.132 140 F CA -0.929 57.144 58.000 0.122 0.000 0.957 140 F CB 1.250 40.348 39.000 0.164 0.000 1.286 140 F HN 0.574 nan 8.300 nan 0.000 0.440 141 D N 2.226 122.678 120.400 0.088 0.000 2.661 141 D HA 0.601 5.237 4.640 -0.006 0.000 0.228 141 D C -1.444 174.888 176.300 0.054 0.000 1.210 141 D CA -0.320 53.669 54.000 -0.018 0.000 0.826 141 D CB 2.882 43.616 40.800 -0.111 0.000 1.542 141 D HN 0.899 nan 8.370 nan 0.000 0.447 142 I N -1.262 119.363 120.570 0.092 0.000 2.846 142 I HA 0.765 4.931 4.170 -0.006 0.000 0.307 142 I C -0.920 175.259 176.117 0.105 0.000 1.053 142 I CA -0.784 60.573 61.300 0.095 0.000 1.050 142 I CB 2.406 40.486 38.000 0.134 0.000 1.239 142 I HN 0.085 nan 8.210 nan 0.000 0.439 143 E N 2.290 122.547 120.200 0.095 0.000 2.241 143 E HA 0.516 4.862 4.350 -0.006 0.000 0.263 143 E C -1.486 175.188 176.600 0.124 0.000 0.882 143 E CA -0.334 56.129 56.400 0.105 0.000 0.769 143 E CB 2.144 31.905 29.700 0.101 0.000 1.185 143 E HN 0.747 nan 8.360 nan 0.000 0.415 144 T N 2.440 117.057 114.554 0.106 0.000 2.855 144 T HA 0.601 4.948 4.350 -0.006 0.000 0.281 144 T C -0.156 174.608 174.700 0.107 0.000 1.007 144 T CA -0.457 61.701 62.100 0.097 0.000 1.009 144 T CB 1.058 69.886 68.868 -0.067 0.000 0.983 144 T HN 0.539 nan 8.240 nan 0.000 0.455 145 L N 1.422 122.726 121.223 0.135 0.000 2.462 145 L HA 0.638 4.975 4.340 -0.006 0.000 0.272 145 L C 0.769 177.702 176.870 0.104 0.000 1.166 145 L CA -0.938 53.971 54.840 0.116 0.000 0.880 145 L CB -1.753 40.383 42.059 0.128 0.000 1.142 145 L HN 1.091 nan 8.230 nan 0.000 0.473 146 Y N 0.477 120.829 120.300 0.087 0.000 2.605 146 Y HA 0.440 4.987 4.550 -0.006 0.000 0.336 146 Y C 1.037 176.985 175.900 0.081 0.000 1.111 146 Y CA 0.235 58.385 58.100 0.084 0.000 1.422 146 Y CB -0.995 37.507 38.460 0.070 0.000 1.193 146 Y HN 1.771 nan 8.280 nan 0.000 0.526 147 H N 1.952 121.077 119.070 0.091 0.000 2.421 147 H HA 0.571 5.123 4.556 -0.006 0.000 0.241 147 H C 1.212 176.586 175.328 0.076 0.000 1.428 147 H CA 0.822 56.919 56.048 0.082 0.000 1.136 147 H CB -0.849 28.966 29.762 0.088 0.000 1.612 147 H HN 1.718 nan 8.280 nan 0.000 0.537 148 E N 0.534 120.774 120.200 0.067 0.000 2.984 148 E HA -0.290 4.057 4.350 -0.006 0.000 0.204 148 E C 2.062 178.700 176.600 0.064 0.000 0.887 148 E CA 2.256 58.691 56.400 0.059 0.000 1.571 148 E CB -1.724 28.004 29.700 0.047 0.000 1.568 148 E HN 1.836 nan 8.360 nan 0.000 0.437 149 G N 1.659 110.494 108.800 0.057 0.000 2.526 149 G HA2 0.478 4.434 3.960 -0.006 0.000 0.293 149 G HA3 0.478 4.434 3.960 -0.006 0.000 0.293 149 G C 0.343 175.287 174.900 0.073 0.000 0.882 149 G CA 1.215 46.350 45.100 0.058 0.000 1.656 149 G HN 1.185 nan 8.290 nan 0.000 0.474 150 E N 0.718 120.971 120.200 0.089 0.000 2.392 150 E HA 0.624 4.971 4.350 -0.006 0.000 0.259 150 E C 0.531 177.203 176.600 0.120 0.000 1.108 150 E CA 0.082 56.556 56.400 0.123 0.000 0.916 150 E CB 0.351 30.145 29.700 0.155 0.000 0.989 150 E HN 1.350 nan 8.360 nan 0.000 0.432 151 E N 0.764 121.054 120.200 0.150 0.000 3.850 151 E HA 0.376 4.722 4.350 -0.006 0.000 0.168 151 E C -0.010 176.698 176.600 0.180 0.000 1.035 151 E CA -0.228 56.251 56.400 0.133 0.000 1.528 151 E CB -0.932 28.815 29.700 0.078 0.000 1.154 151 E HN 1.349 nan 8.360 nan 0.000 0.383 152 F N 0.643 120.648 119.950 0.091 0.000 1.876 152 F HA 0.044 4.567 4.527 -0.006 0.000 0.441 152 F C 1.553 177.417 175.800 0.107 0.000 0.892 152 F CA 2.695 60.780 58.000 0.141 0.000 0.922 152 F CB -0.583 38.485 39.000 0.114 0.000 0.713 152 F HN 0.932 nan 8.300 nan 0.000 0.496 153 G N 1.645 110.254 108.800 -0.319 0.000 2.905 153 G HA2 0.067 4.024 3.960 -0.006 0.000 0.196 153 G HA3 0.067 4.024 3.960 -0.006 0.000 0.196 153 G C 0.054 174.767 174.900 -0.310 0.000 1.044 153 G CA 0.055 44.827 45.100 -0.547 0.000 0.778 153 G HN 1.166 nan 8.290 nan 0.000 0.474 154 E N 0.887 121.029 120.200 -0.097 0.000 2.104 154 E HA 0.623 4.969 4.350 -0.006 0.000 0.278 154 E C 0.732 177.356 176.600 0.040 0.000 1.127 154 E CA 0.392 56.772 56.400 -0.033 0.000 0.897 154 E CB -0.007 29.695 29.700 0.005 0.000 1.043 154 E HN 2.314 nan 8.360 nan 0.000 0.410 155 G N 3.840 112.660 108.800 0.033 0.000 2.693 155 G HA2 0.180 4.136 3.960 -0.006 0.000 0.290 155 G HA3 0.180 4.136 3.960 -0.006 0.000 0.290 155 G C -2.421 172.559 174.900 0.133 0.000 1.378 155 G CA -0.310 44.852 45.100 0.104 0.000 1.120 155 G HN 0.592 nan 8.290 nan 0.000 0.609 156 P HA 0.165 nan 4.420 nan 0.000 0.272 156 P C 0.164 177.590 177.300 0.210 0.000 1.239 156 P CA -0.037 63.117 63.100 0.090 0.000 0.807 156 P CB 0.942 32.699 31.700 0.095 0.000 0.951 157 I N 1.220 121.885 120.570 0.160 0.000 2.307 157 I HA 0.072 4.238 4.170 -0.006 0.000 0.287 157 I C 1.866 178.197 176.117 0.356 0.000 1.054 157 I CA -0.458 60.971 61.300 0.215 0.000 1.218 157 I CB 0.413 38.483 38.000 0.116 0.000 1.398 157 I HN 0.233 nan 8.210 nan 0.000 0.475 158 L N 5.515 126.950 121.223 0.353 0.000 2.012 158 L HA -0.073 4.263 4.340 -0.006 0.000 0.210 158 L C 0.824 177.843 176.870 0.249 0.000 1.073 158 L CA 1.636 56.675 54.840 0.331 0.000 0.748 158 L CB -0.344 41.807 42.059 0.153 0.000 0.891 158 L HN 0.566 nan 8.230 nan 0.000 0.431 159 M N -1.443 118.258 119.600 0.169 0.000 2.683 159 M HA 0.512 4.988 4.480 -0.006 0.000 0.274 159 M C -1.389 174.944 176.300 0.055 0.000 1.272 159 M CA -0.452 54.913 55.300 0.109 0.000 0.833 159 M CB 3.694 36.334 32.600 0.067 0.000 1.708 159 M HN -0.116 nan 8.290 nan 0.000 0.463 160 I N 1.773 122.346 120.570 0.006 0.000 2.637 160 I HA 0.397 4.563 4.170 -0.006 0.000 0.285 160 I C -1.336 174.737 176.117 -0.073 0.000 1.222 160 I CA 0.031 61.286 61.300 -0.076 0.000 1.067 160 I CB 1.334 39.204 38.000 -0.216 0.000 1.279 160 I HN 0.832 nan 8.210 nan 0.000 0.441 161 S N 6.075 121.742 115.700 -0.054 0.000 2.568 161 S HA 0.796 5.262 4.470 -0.006 0.000 0.302 161 S C -0.845 173.794 174.600 0.066 0.000 1.082 161 S CA -0.581 57.575 58.200 -0.074 0.000 1.009 161 S CB 1.800 64.922 63.200 -0.131 0.000 1.069 161 S HN 0.647 nan 8.310 nan 0.000 0.500 162 Y N -1.244 119.072 120.300 0.026 0.000 2.662 162 Y HA 0.939 5.485 4.550 -0.006 0.000 0.335 162 Y C -0.672 175.244 175.900 0.026 0.000 1.066 162 Y CA -1.585 56.572 58.100 0.095 0.000 1.116 162 Y CB 1.064 39.622 38.460 0.163 0.000 1.308 162 Y HN 0.996 nan 8.280 nan 0.000 0.502 163 A N 1.449 124.419 122.820 0.249 0.000 2.465 163 A HA 0.565 4.881 4.320 -0.006 0.000 0.292 163 A C -2.029 175.413 177.584 -0.238 0.000 1.041 163 A CA -0.405 51.631 52.037 -0.001 0.000 0.718 163 A CB 1.506 20.506 19.000 -0.000 0.000 1.266 163 A HN 0.846 nan 8.150 nan 0.000 0.403 164 D N 0.916 121.087 120.400 -0.381 0.000 2.570 164 D HA 0.233 4.870 4.640 -0.006 0.000 0.244 164 D C 0.270 176.258 176.300 -0.520 0.000 1.178 164 D CA -0.395 53.273 54.000 -0.554 0.000 0.881 164 D CB 1.643 42.369 40.800 -0.124 0.000 1.453 164 D HN 0.392 nan 8.370 nan 0.000 0.447 165 E N 0.449 120.426 120.200 -0.371 0.000 2.233 165 E HA -0.216 4.130 4.350 -0.006 0.000 0.199 165 E C 0.299 176.863 176.600 -0.061 0.000 1.004 165 E CA 0.949 57.293 56.400 -0.094 0.000 0.819 165 E CB 0.144 29.873 29.700 0.048 0.000 0.738 165 E HN 0.472 nan 8.360 nan 0.000 0.478 166 E N 0.217 120.379 120.200 -0.063 0.000 2.127 166 E HA 0.302 4.648 4.350 -0.006 0.000 0.262 166 E C 0.317 176.907 176.600 -0.016 0.000 1.144 166 E CA 0.135 56.525 56.400 -0.017 0.000 1.144 166 E CB -0.389 29.317 29.700 0.010 0.000 1.297 166 E HN 0.217 nan 8.360 nan 0.000 0.469 167 G N 2.051 110.828 108.800 -0.038 0.000 2.553 167 G HA2 -0.056 3.901 3.960 -0.006 0.000 0.242 167 G HA3 -0.056 3.901 3.960 -0.006 0.000 0.242 167 G C -0.401 174.445 174.900 -0.090 0.000 1.277 167 G CA -0.457 44.616 45.100 -0.044 0.000 0.910 167 G HN 1.104 nan 8.290 nan 0.000 0.576 168 A N -0.674 122.075 122.820 -0.118 0.000 2.458 168 A HA 0.696 5.013 4.320 -0.006 0.000 0.304 168 A C -0.238 177.163 177.584 -0.306 0.000 1.026 168 A CA 0.467 52.379 52.037 -0.209 0.000 1.021 168 A CB 0.606 19.491 19.000 -0.193 0.000 1.479 168 A HN 1.042 nan 8.150 nan 0.000 0.385 169 R N 0.281 120.480 120.500 -0.503 0.000 2.943 169 R HA 0.889 5.226 4.340 -0.006 0.000 0.246 169 R C -0.951 175.078 176.300 -0.453 0.000 1.201 169 R CA -0.959 54.895 56.100 -0.409 0.000 1.056 169 R CB 2.073 32.191 30.300 -0.302 0.000 1.243 169 R HN 0.418 nan 8.270 nan 0.000 0.498 170 V N 1.395 121.217 119.914 -0.153 0.000 2.841 170 V HA 0.418 4.535 4.120 -0.006 0.000 0.310 170 V C -1.110 174.993 176.094 0.014 0.000 1.090 170 V CA -0.842 61.419 62.300 -0.064 0.000 0.930 170 V CB 2.088 33.946 31.823 0.058 0.000 1.014 170 V HN 0.533 nan 8.190 nan 0.000 0.425 171 I N 4.248 124.844 120.570 0.043 0.000 2.433 171 I HA 0.866 5.032 4.170 -0.006 0.000 0.292 171 I C 0.009 176.191 176.117 0.108 0.000 1.001 171 I CA 0.380 61.737 61.300 0.095 0.000 1.119 171 I CB 1.987 40.076 38.000 0.149 0.000 1.289 171 I HN 0.917 nan 8.210 nan 0.000 0.438 172 T N 3.550 118.176 114.554 0.121 0.000 2.843 172 T HA 0.403 4.749 4.350 -0.006 0.000 0.302 172 T C -0.412 174.421 174.700 0.221 0.000 1.232 172 T CA -0.649 61.550 62.100 0.165 0.000 1.009 172 T CB 1.237 70.140 68.868 0.059 0.000 1.254 172 T HN 0.748 nan 8.240 nan 0.000 0.504 173 W N 0.771 122.078 121.300 0.013 0.000 3.151 173 W HA 0.562 5.218 4.660 -0.006 0.000 0.424 173 W C -0.608 175.914 176.519 0.006 0.000 1.012 173 W CA -0.938 56.413 57.345 0.011 0.000 2.018 173 W CB -0.986 28.481 29.460 0.012 0.000 1.087 173 W HN 0.545 nan 8.180 nan 0.000 0.740 174 K N 0.912 121.196 120.400 -0.193 0.000 2.372 174 K HA 0.292 4.608 4.320 -0.006 0.000 0.251 174 K C -0.695 175.830 176.600 -0.125 0.000 1.055 174 K CA -1.122 55.004 56.287 -0.268 0.000 0.879 174 K CB 1.255 33.508 32.500 -0.410 0.000 1.384 174 K HN -0.304 nan 8.250 nan 0.000 0.465 175 N N 1.585 120.215 118.700 -0.117 0.000 2.419 175 N HA 0.460 5.197 4.740 -0.006 0.000 0.277 175 N C -1.346 174.111 175.510 -0.088 0.000 1.006 175 N CA -0.156 52.847 53.050 -0.078 0.000 0.923 175 N CB 0.630 39.079 38.487 -0.062 0.000 1.140 175 N HN 0.443 nan 8.380 nan 0.000 0.488 176 I N 1.298 121.819 120.570 -0.083 0.000 2.649 176 I HA 0.118 4.285 4.170 -0.006 0.000 0.289 176 I C -0.823 175.228 176.117 -0.110 0.000 1.222 176 I CA -0.803 60.439 61.300 -0.097 0.000 1.046 176 I CB 2.474 40.411 38.000 -0.104 0.000 1.272 176 I HN 0.275 nan 8.210 nan 0.000 0.425 177 D N 8.260 128.594 120.400 -0.111 0.000 2.380 177 D HA 0.625 5.261 4.640 -0.006 0.000 0.230 177 D C -1.222 174.975 176.300 -0.173 0.000 1.154 177 D CA 0.142 54.071 54.000 -0.118 0.000 0.859 177 D CB 0.851 41.600 40.800 -0.084 0.000 1.045 177 D HN 0.412 nan 8.370 nan 0.000 0.495 178 L N 4.510 125.590 121.223 -0.237 0.000 2.556 178 L HA 0.268 4.604 4.340 -0.006 0.000 0.257 178 L C -1.729 174.947 176.870 -0.323 0.000 0.955 178 L CA -1.370 53.245 54.840 -0.376 0.000 0.850 178 L CB 2.879 44.486 42.059 -0.753 0.000 1.398 178 L HN 0.166 nan 8.230 nan 0.000 0.412 179 P HA -0.119 nan 4.420 nan 0.000 0.239 179 P C 0.244 177.536 177.300 -0.014 0.000 1.184 179 P CA 1.066 64.116 63.100 -0.083 0.000 0.760 179 P CB 0.002 31.696 31.700 -0.009 0.000 0.884 180 Y N -2.866 117.418 120.300 -0.026 0.000 2.499 180 Y HA 0.413 4.959 4.550 -0.006 0.000 0.253 180 Y C 0.387 176.254 175.900 -0.054 0.000 1.105 180 Y CA -1.129 56.945 58.100 -0.043 0.000 1.240 180 Y CB -0.466 37.961 38.460 -0.054 0.000 1.289 180 Y HN -0.373 nan 8.280 nan 0.000 0.534 181 V N 2.106 121.946 119.914 -0.123 0.000 3.170 181 V HA 0.372 4.488 4.120 -0.006 0.000 0.309 181 V C -0.244 175.847 176.094 -0.006 0.000 1.071 181 V CA -0.676 61.605 62.300 -0.031 0.000 1.063 181 V CB 1.606 33.343 31.823 -0.145 0.000 1.123 181 V HN 0.150 nan 8.190 nan 0.000 0.464 182 E N 0.862 121.076 120.200 0.023 0.000 2.275 182 E HA 0.523 4.869 4.350 -0.006 0.000 0.270 182 E C -1.412 175.215 176.600 0.046 0.000 0.882 182 E CA -0.398 56.026 56.400 0.040 0.000 0.758 182 E CB 2.177 31.922 29.700 0.075 0.000 1.195 182 E HN 0.582 nan 8.360 nan 0.000 0.419 183 S N 0.955 116.679 115.700 0.041 0.000 2.482 183 S HA 0.765 5.232 4.470 -0.006 0.000 0.303 183 S C -0.283 174.362 174.600 0.074 0.000 1.091 183 S CA -0.631 57.600 58.200 0.050 0.000 1.057 183 S CB 1.758 64.968 63.200 0.015 0.000 1.031 183 S HN 0.259 nan 8.310 nan 0.000 0.485 184 V N 1.066 121.048 119.914 0.115 0.000 3.181 184 V HA 0.491 4.608 4.120 -0.006 0.000 0.308 184 V C 1.317 177.506 176.094 0.159 0.000 1.214 184 V CA -0.700 61.670 62.300 0.118 0.000 1.053 184 V CB 1.742 33.634 31.823 0.115 0.000 1.069 184 V HN 0.864 nan 8.190 nan 0.000 0.441 185 S N 0.658 116.432 115.700 0.124 0.000 2.531 185 S HA -0.161 4.305 4.470 -0.006 0.000 0.235 185 S C 0.972 175.699 174.600 0.212 0.000 1.061 185 S CA 2.630 60.910 58.200 0.133 0.000 1.250 185 S CB -0.149 63.097 63.200 0.076 0.000 1.183 185 S HN 1.040 nan 8.310 nan 0.000 0.413 186 T N -0.819 113.797 114.554 0.103 0.000 2.905 186 T HA 0.389 4.736 4.350 -0.006 0.000 0.283 186 T C 1.042 175.585 174.700 -0.262 0.000 1.031 186 T CA 0.131 62.199 62.100 -0.052 0.000 1.002 186 T CB 1.452 70.225 68.868 -0.159 0.000 1.200 186 T HN 0.599 nan 8.240 nan 0.000 0.560 187 E N 0.718 120.428 120.200 -0.816 0.000 2.153 187 E HA -0.162 4.184 4.350 -0.006 0.000 0.194 187 E C 1.462 177.879 176.600 -0.305 0.000 0.988 187 E CA 1.057 57.032 56.400 -0.708 0.000 0.811 187 E CB -0.096 29.053 29.700 -0.918 0.000 0.746 187 E HN 0.390 nan 8.360 nan 0.000 0.466 188 K N 1.043 121.285 120.400 -0.264 0.000 2.026 188 K HA -0.108 4.208 4.320 -0.006 0.000 0.208 188 K C 2.033 178.590 176.600 -0.071 0.000 1.048 188 K CA 1.592 57.792 56.287 -0.146 0.000 0.929 188 K CB -0.090 32.334 32.500 -0.128 0.000 0.713 188 K HN 0.171 nan 8.250 nan 0.000 0.439 189 E N 0.176 120.343 120.200 -0.054 0.000 2.347 189 E HA -0.107 4.239 4.350 -0.006 0.000 0.196 189 E C 1.819 178.440 176.600 0.035 0.000 1.008 189 E CA 0.603 57.004 56.400 0.001 0.000 0.852 189 E CB -0.185 29.525 29.700 0.016 0.000 0.783 189 E HN 0.415 nan 8.360 nan 0.000 0.505 190 M N 0.242 119.856 119.600 0.023 0.000 2.134 190 M HA -0.049 4.427 4.480 -0.006 0.000 0.262 190 M C 2.090 178.454 176.300 0.107 0.000 1.076 190 M CA 1.222 56.569 55.300 0.077 0.000 1.143 190 M CB 0.031 32.672 32.600 0.068 0.000 1.346 190 M HN -0.019 nan 8.290 nan 0.000 0.421 191 I N 0.528 121.137 120.570 0.065 0.000 2.286 191 I HA -0.310 3.856 4.170 -0.006 0.000 0.248 191 I C 2.114 178.322 176.117 0.151 0.000 1.115 191 I CA 1.338 62.717 61.300 0.130 0.000 1.392 191 I CB -0.437 37.582 38.000 0.032 0.000 1.065 191 I HN 0.344 nan 8.210 nan 0.000 0.418 192 K N 0.004 120.452 120.400 0.080 0.000 2.155 192 K HA -0.122 4.194 4.320 -0.006 0.000 0.203 192 K C 2.308 178.947 176.600 0.065 0.000 1.052 192 K CA 0.572 56.892 56.287 0.054 0.000 0.948 192 K CB -0.102 32.414 32.500 0.026 0.000 0.728 192 K HN 0.078 nan 8.250 nan 0.000 0.448 193 R N 1.149 121.710 120.500 0.102 0.000 2.073 193 R HA -0.077 4.259 4.340 -0.006 0.000 0.234 193 R C 1.929 178.328 176.300 0.164 0.000 1.134 193 R CA 1.334 57.504 56.100 0.116 0.000 0.952 193 R CB -0.820 29.562 30.300 0.136 0.000 0.850 193 R HN 0.275 nan 8.270 nan 0.000 0.433 194 F N 0.970 120.940 119.950 0.033 0.000 2.091 194 F HA -0.261 4.262 4.527 -0.006 0.000 0.299 194 F C 2.018 177.791 175.800 -0.044 0.000 1.103 194 F CA 1.322 59.330 58.000 0.013 0.000 1.228 194 F CB -0.114 38.907 39.000 0.036 0.000 0.984 194 F HN -0.019 nan 8.300 nan 0.000 0.477 195 L N 0.554 121.643 121.223 -0.224 0.000 2.046 195 L HA -0.256 4.080 4.340 -0.006 0.000 0.208 195 L C 2.471 179.186 176.870 -0.258 0.000 1.077 195 L CA 1.743 56.358 54.840 -0.375 0.000 0.747 195 L CB -0.770 41.177 42.059 -0.187 0.000 0.896 195 L HN 0.154 nan 8.230 nan 0.000 0.432 196 K N 0.027 120.351 120.400 -0.126 0.000 2.211 196 K HA -0.123 4.193 4.320 -0.006 0.000 0.203 196 K C 1.886 178.421 176.600 -0.108 0.000 1.050 196 K CA 0.823 57.055 56.287 -0.092 0.000 0.945 196 K CB 0.162 32.642 32.500 -0.033 0.000 0.732 196 K HN 0.098 nan 8.250 nan 0.000 0.451 197 V N 1.452 121.290 119.914 -0.125 0.000 2.229 197 V HA -0.254 3.862 4.120 -0.006 0.000 0.243 197 V C 2.252 178.216 176.094 -0.215 0.000 1.042 197 V CA 1.756 63.960 62.300 -0.159 0.000 1.000 197 V CB -0.346 31.351 31.823 -0.209 0.000 0.637 197 V HN 0.300 nan 8.190 nan 0.000 0.446 198 I N 0.008 120.400 120.570 -0.296 0.000 2.194 198 I HA -0.376 3.790 4.170 -0.006 0.000 0.246 198 I C 2.720 178.709 176.117 -0.214 0.000 1.093 198 I CA 2.131 63.263 61.300 -0.280 0.000 1.355 198 I CB -0.480 37.276 38.000 -0.406 0.000 1.046 198 I HN 0.447 nan 8.210 nan 0.000 0.413 199 Q N 0.993 120.665 119.800 -0.213 0.000 2.197 199 Q HA -0.261 4.076 4.340 -0.006 0.000 0.207 199 Q C 1.926 177.856 176.000 -0.116 0.000 0.984 199 Q CA 1.823 57.530 55.803 -0.160 0.000 0.869 199 Q CB 0.078 28.730 28.738 -0.143 0.000 0.906 199 Q HN 0.590 nan 8.270 nan 0.000 0.426 200 E N 0.039 120.174 120.200 -0.109 0.000 2.021 200 E HA -0.126 4.221 4.350 -0.006 0.000 0.189 200 E C 2.030 178.589 176.600 -0.067 0.000 0.980 200 E CA 1.063 57.418 56.400 -0.075 0.000 0.803 200 E CB 0.082 29.744 29.700 -0.064 0.000 0.766 200 E HN 0.266 nan 8.360 nan 0.000 0.449 201 K N 0.562 120.913 120.400 -0.082 0.000 2.103 201 K HA -0.091 4.226 4.320 -0.006 0.000 0.204 201 K C 0.070 176.634 176.600 -0.060 0.000 1.052 201 K CA 0.850 57.100 56.287 -0.061 0.000 0.945 201 K CB -0.042 32.418 32.500 -0.067 0.000 0.722 201 K HN 0.021 nan 8.250 nan 0.000 0.443 202 D N 0.698 121.044 120.400 -0.089 0.000 2.956 202 D HA -0.077 4.559 4.640 -0.006 0.000 0.240 202 D C -2.719 173.534 176.300 -0.080 0.000 1.141 202 D CA -0.105 53.833 54.000 -0.103 0.000 0.820 202 D CB -0.350 40.390 40.800 -0.100 0.000 0.988 202 D HN 0.042 nan 8.370 nan 0.000 0.417 203 P HA 0.150 nan 4.420 nan 0.000 0.271 203 P C 0.442 177.730 177.300 -0.021 0.000 1.216 203 P CA -0.370 62.725 63.100 -0.008 0.000 0.776 203 P CB 0.678 32.405 31.700 0.045 0.000 0.881 204 D N 0.465 120.868 120.400 0.005 0.000 2.213 204 D HA 0.018 4.654 4.640 -0.006 0.000 0.205 204 D C 0.148 176.486 176.300 0.063 0.000 0.961 204 D CA 1.200 55.207 54.000 0.012 0.000 0.853 204 D CB 0.400 41.222 40.800 0.036 0.000 0.967 204 D HN 0.096 nan 8.370 nan 0.000 0.496 205 V N 2.090 122.060 119.914 0.093 0.000 2.525 205 V HA 0.290 4.407 4.120 -0.006 0.000 0.299 205 V C -0.263 175.984 176.094 0.256 0.000 1.034 205 V CA -0.638 61.766 62.300 0.174 0.000 0.863 205 V CB 2.416 34.299 31.823 0.101 0.000 0.999 205 V HN -0.055 nan 8.190 nan 0.000 0.423 206 L N 5.978 127.422 121.223 0.367 0.000 2.282 206 L HA 0.616 4.952 4.340 -0.006 0.000 0.288 206 L C -0.527 176.676 176.870 0.556 0.000 1.033 206 L CA -0.334 54.796 54.840 0.483 0.000 0.807 206 L CB 1.538 43.948 42.059 0.585 0.000 1.209 206 L HN 0.487 nan 8.230 nan 0.000 0.423 207 I N 2.676 123.520 120.570 0.457 0.000 2.412 207 I HA 0.564 4.730 4.170 -0.006 0.000 0.296 207 I C 0.269 176.485 176.117 0.165 0.000 0.987 207 I CA -0.240 61.266 61.300 0.343 0.000 1.180 207 I CB 2.039 40.215 38.000 0.294 0.000 1.340 207 I HN 0.645 nan 8.210 nan 0.000 0.455 208 T N 1.657 116.269 114.554 0.097 0.000 2.787 208 T HA 0.462 4.808 4.350 -0.006 0.000 0.297 208 T C -1.531 173.184 174.700 0.025 0.000 1.221 208 T CA -0.755 61.326 62.100 -0.032 0.000 1.006 208 T CB 1.788 70.641 68.868 -0.025 0.000 1.328 208 T HN 0.392 nan 8.240 nan 0.000 0.509 209 Y N 1.645 121.885 120.300 -0.100 0.000 2.326 209 Y HA 0.484 5.031 4.550 -0.006 0.000 0.331 209 Y C 0.725 176.603 175.900 -0.037 0.000 0.962 209 Y CA -0.372 57.682 58.100 -0.077 0.000 1.167 209 Y CB 0.999 39.403 38.460 -0.094 0.000 1.148 209 Y HN 1.094 nan 8.280 nan 0.000 0.463 210 N N 2.425 120.951 118.700 -0.290 0.000 2.714 210 N HA -0.198 4.538 4.740 -0.006 0.000 0.250 210 N C 1.042 176.605 175.510 0.088 0.000 1.117 210 N CA 1.174 54.107 53.050 -0.196 0.000 0.719 210 N CB -0.982 37.320 38.487 -0.308 0.000 1.081 210 N HN 0.994 nan 8.380 nan 0.000 0.557 211 G N -0.780 108.141 108.800 0.201 0.000 2.559 211 G HA2 -0.195 3.761 3.960 -0.006 0.000 0.216 211 G HA3 -0.195 3.761 3.960 -0.006 0.000 0.216 211 G C 1.043 176.297 174.900 0.590 0.000 1.126 211 G CA 0.912 46.260 45.100 0.414 0.000 0.778 211 G HN 0.507 nan 8.290 nan 0.000 0.543 212 D N 0.311 120.978 120.400 0.445 0.000 2.277 212 D HA -0.014 4.622 4.640 -0.006 0.000 0.208 212 D C 1.540 178.027 176.300 0.313 0.000 0.962 212 D CA 0.532 54.769 54.000 0.395 0.000 0.865 212 D CB 0.168 41.120 40.800 0.252 0.000 0.939 212 D HN 0.236 nan 8.370 nan 0.000 0.510 213 N N -1.175 117.676 118.700 0.251 0.000 2.171 213 N HA 0.054 4.790 4.740 -0.006 0.000 0.212 213 N C 0.514 176.181 175.510 0.261 0.000 1.184 213 N CA -0.051 53.121 53.050 0.203 0.000 0.888 213 N CB 1.339 39.890 38.487 0.107 0.000 1.038 213 N HN 0.161 nan 8.380 nan 0.000 0.517 214 F N 0.850 120.897 119.950 0.163 0.000 1.901 214 F HA 0.251 4.774 4.527 -0.006 0.000 0.239 214 F C 1.231 177.189 175.800 0.263 0.000 1.133 214 F CA 0.132 58.258 58.000 0.209 0.000 1.271 214 F CB -0.040 39.025 39.000 0.107 0.000 1.652 214 F HN -0.284 nan 8.300 nan 0.000 0.543 215 D N 0.832 121.423 120.400 0.318 0.000 2.149 215 D HA -0.222 4.414 4.640 -0.006 0.000 0.194 215 D C 2.098 178.425 176.300 0.046 0.000 1.001 215 D CA 2.198 56.285 54.000 0.145 0.000 0.849 215 D CB -0.412 40.509 40.800 0.201 0.000 0.939 215 D HN 0.309 nan 8.370 nan 0.000 0.449 216 F N 0.962 121.039 119.950 0.212 0.000 2.335 216 F HA 0.084 4.607 4.527 -0.006 0.000 0.296 216 F C 2.456 178.307 175.800 0.084 0.000 1.091 216 F CA 0.448 58.567 58.000 0.200 0.000 1.399 216 F CB -0.068 39.067 39.000 0.225 0.000 1.067 216 F HN -0.131 nan 8.300 nan 0.000 0.520 217 A N -1.882 121.084 122.820 0.244 0.000 2.235 217 A HA -0.073 4.243 4.320 -0.006 0.000 0.208 217 A C 1.318 178.937 177.584 0.059 0.000 1.172 217 A CA 0.809 52.942 52.037 0.159 0.000 0.786 217 A CB -0.775 18.345 19.000 0.200 0.000 0.804 217 A HN 0.490 nan 8.150 nan 0.000 0.479 218 Y N -1.173 118.981 120.300 -0.243 0.000 2.569 218 Y HA 0.258 4.805 4.550 -0.006 0.000 0.278 218 Y C 1.696 177.382 175.900 -0.357 0.000 1.130 218 Y CA 0.490 58.331 58.100 -0.432 0.000 1.280 218 Y CB -0.030 38.026 38.460 -0.674 0.000 1.379 218 Y HN 0.130 nan 8.280 nan 0.000 0.508 219 L N 0.998 122.080 121.223 -0.236 0.000 2.270 219 L HA -0.284 4.052 4.340 -0.006 0.000 0.217 219 L C 2.336 178.850 176.870 -0.594 0.000 1.107 219 L CA 1.770 56.328 54.840 -0.471 0.000 0.772 219 L CB -0.278 41.375 42.059 -0.677 0.000 0.902 219 L HN 0.229 nan 8.230 nan 0.000 0.439 220 K N 0.441 120.620 120.400 -0.367 0.000 2.020 220 K HA -0.173 4.143 4.320 -0.006 0.000 0.206 220 K C 2.205 178.667 176.600 -0.229 0.000 1.038 220 K CA 0.927 57.083 56.287 -0.218 0.000 0.947 220 K CB -0.004 32.481 32.500 -0.025 0.000 0.744 220 K HN -0.021 nan 8.250 nan 0.000 0.442 221 K N 0.304 120.544 120.400 -0.266 0.000 2.034 221 K HA -0.185 4.131 4.320 -0.006 0.000 0.214 221 K C 1.911 178.307 176.600 -0.340 0.000 1.051 221 K CA 2.250 58.361 56.287 -0.293 0.000 0.931 221 K CB -0.204 32.068 32.500 -0.379 0.000 0.715 221 K HN 0.152 nan 8.250 nan 0.000 0.446 222 R N 0.447 120.659 120.500 -0.480 0.000 2.849 222 R HA 0.057 4.394 4.340 -0.006 0.000 0.238 222 R C 1.256 177.377 176.300 -0.298 0.000 1.403 222 R CA 1.003 56.854 56.100 -0.416 0.000 1.303 222 R CB -0.735 29.247 30.300 -0.531 0.000 1.191 222 R HN 0.296 nan 8.270 nan 0.000 0.533 223 S N -1.307 114.246 115.700 -0.245 0.000 2.648 223 S HA 0.037 4.503 4.470 -0.006 0.000 0.270 223 S C 1.177 175.707 174.600 -0.117 0.000 1.082 223 S CA 0.357 58.451 58.200 -0.178 0.000 1.116 223 S CB 0.357 63.441 63.200 -0.193 0.000 1.040 223 S HN 0.690 nan 8.310 nan 0.000 0.572 224 E N 1.615 121.744 120.200 -0.119 0.000 2.208 224 E HA -0.049 4.297 4.350 -0.006 0.000 0.193 224 E C 1.940 178.490 176.600 -0.083 0.000 0.988 224 E CA 1.364 57.716 56.400 -0.081 0.000 0.828 224 E CB -0.102 29.552 29.700 -0.076 0.000 0.763 224 E HN 0.720 nan 8.360 nan 0.000 0.478 225 M N -1.073 118.461 119.600 -0.110 0.000 2.545 225 M HA 0.113 4.589 4.480 -0.006 0.000 0.264 225 M C 1.406 177.646 176.300 -0.100 0.000 1.155 225 M CA 0.625 55.864 55.300 -0.101 0.000 1.162 225 M CB -0.042 32.489 32.600 -0.115 0.000 1.330 225 M HN -0.039 nan 8.290 nan 0.000 0.479 226 L N 2.111 123.262 121.223 -0.120 0.000 2.622 226 L HA 0.241 4.577 4.340 -0.006 0.000 0.233 226 L C 1.212 178.032 176.870 -0.083 0.000 1.156 226 L CA 1.077 55.847 54.840 -0.116 0.000 0.866 226 L CB -1.160 40.813 42.059 -0.143 0.000 0.980 226 L HN 0.715 nan 8.230 nan 0.000 0.448 227 G N -0.256 108.502 108.800 -0.070 0.000 2.295 227 G HA2 -0.203 3.754 3.960 -0.006 0.000 0.287 227 G HA3 -0.203 3.754 3.960 -0.006 0.000 0.287 227 G C -0.041 174.838 174.900 -0.036 0.000 1.055 227 G CA 0.325 45.396 45.100 -0.048 0.000 0.922 227 G HN 0.163 nan 8.290 nan 0.000 0.503 228 V N -0.857 119.037 119.914 -0.033 0.000 2.864 228 V HA 0.593 4.709 4.120 -0.006 0.000 0.314 228 V C 0.277 176.384 176.094 0.021 0.000 1.073 228 V CA -1.190 61.105 62.300 -0.008 0.000 0.956 228 V CB 2.199 34.019 31.823 -0.006 0.000 1.023 228 V HN 0.274 nan 8.190 nan 0.000 0.435 229 K N 2.607 123.029 120.400 0.036 0.000 2.299 229 K HA 0.371 4.687 4.320 -0.006 0.000 0.268 229 K C -0.850 175.813 176.600 0.105 0.000 1.075 229 K CA -0.443 55.876 56.287 0.054 0.000 0.936 229 K CB 0.768 33.277 32.500 0.016 0.000 1.228 229 K HN 0.543 nan 8.250 nan 0.000 0.454 230 F N 5.619 125.542 119.950 -0.045 0.000 2.650 230 F HA 0.069 4.593 4.527 -0.006 0.000 0.338 230 F C -0.299 175.468 175.800 -0.055 0.000 1.311 230 F CA -0.824 57.147 58.000 -0.049 0.000 1.106 230 F CB -0.116 38.873 39.000 -0.018 0.000 1.500 230 F HN 0.312 nan 8.300 nan 0.000 0.670 231 I N 7.221 127.648 120.570 -0.239 0.000 2.315 231 I HA 0.140 4.306 4.170 -0.006 0.000 0.291 231 I C 0.553 176.418 176.117 -0.419 0.000 1.006 231 I CA -0.175 60.957 61.300 -0.280 0.000 1.265 231 I CB 1.251 39.159 38.000 -0.154 0.000 1.387 231 I HN 0.592 nan 8.210 nan 0.000 0.475 232 L N 4.260 125.229 121.223 -0.422 0.000 2.854 232 L HA 0.281 4.617 4.340 -0.006 0.000 0.249 232 L C 1.309 178.018 176.870 -0.267 0.000 1.091 232 L CA 0.054 54.655 54.840 -0.398 0.000 0.935 232 L CB 0.565 42.340 42.059 -0.474 0.000 1.367 232 L HN 0.693 nan 8.230 nan 0.000 0.524 233 G N -0.005 108.663 108.800 -0.221 0.000 2.398 233 G HA2 0.107 4.063 3.960 -0.006 0.000 0.246 233 G HA3 0.107 4.063 3.960 -0.006 0.000 0.246 233 G C 0.535 175.343 174.900 -0.153 0.000 1.289 233 G CA -0.260 44.731 45.100 -0.182 0.000 0.869 233 G HN 0.167 nan 8.290 nan 0.000 0.543 234 R N 0.709 121.099 120.500 -0.184 0.000 2.397 234 R HA -0.086 4.251 4.340 -0.006 0.000 0.213 234 R C 1.191 177.499 176.300 0.013 0.000 1.102 234 R CA 1.298 57.298 56.100 -0.167 0.000 1.040 234 R CB 0.251 30.285 30.300 -0.443 0.000 0.844 234 R HN 0.724 nan 8.270 nan 0.000 0.478 235 D N -1.756 118.670 120.400 0.044 0.000 2.398 235 D HA 0.058 4.695 4.640 -0.006 0.000 0.210 235 D C 1.021 177.345 176.300 0.040 0.000 1.094 235 D CA 0.614 54.678 54.000 0.105 0.000 0.839 235 D CB 0.470 41.373 40.800 0.172 0.000 0.963 235 D HN 0.135 nan 8.370 nan 0.000 0.506 236 G N 0.529 109.319 108.800 -0.016 0.000 2.141 236 G HA2 -0.258 3.698 3.960 -0.006 0.000 0.242 236 G HA3 -0.258 3.698 3.960 -0.006 0.000 0.242 236 G C 0.367 175.240 174.900 -0.045 0.000 0.982 236 G CA 0.462 45.541 45.100 -0.036 0.000 0.662 236 G HN 0.797 nan 8.290 nan 0.000 0.527 237 S N -0.970 114.699 115.700 -0.051 0.000 2.738 237 S HA 0.776 5.243 4.470 -0.006 0.000 0.284 237 S C -0.023 174.524 174.600 -0.088 0.000 1.146 237 S CA -0.487 57.682 58.200 -0.051 0.000 0.997 237 S CB 2.055 65.232 63.200 -0.037 0.000 1.081 237 S HN 0.379 nan 8.310 nan 0.000 0.553 238 E N 1.531 121.692 120.200 -0.064 0.000 2.248 238 E HA 0.405 4.751 4.350 -0.006 0.000 0.272 238 E C -2.399 174.160 176.600 -0.068 0.000 1.008 238 E CA -2.523 53.839 56.400 -0.064 0.000 0.856 238 E CB 0.611 30.322 29.700 0.018 0.000 1.120 238 E HN 0.520 nan 8.360 nan 0.000 0.397 239 P HA -0.086 nan 4.420 nan 0.000 0.264 239 P C -0.931 176.328 177.300 -0.068 0.000 1.183 239 P CA 0.395 63.427 63.100 -0.113 0.000 0.763 239 P CB 0.467 32.098 31.700 -0.114 0.000 0.807 240 K N 4.549 124.886 120.400 -0.105 0.000 2.250 240 K HA 0.271 4.587 4.320 -0.006 0.000 0.280 240 K C -0.040 176.556 176.600 -0.007 0.000 1.098 240 K CA -0.555 55.699 56.287 -0.056 0.000 0.916 240 K CB -0.244 32.202 32.500 -0.091 0.000 1.209 240 K HN 0.433 nan 8.250 nan 0.000 0.461 241 I N 5.481 126.081 120.570 0.050 0.000 2.389 241 I HA -0.011 4.156 4.170 -0.006 0.000 0.295 241 I C 0.514 176.750 176.117 0.198 0.000 1.117 241 I CA 0.047 61.425 61.300 0.129 0.000 1.317 241 I CB 0.514 38.583 38.000 0.114 0.000 1.431 241 I HN 0.583 nan 8.210 nan 0.000 0.521 242 Q N 5.902 125.849 119.800 0.246 0.000 2.199 242 Q HA 0.615 4.951 4.340 -0.006 0.000 0.205 242 Q C -0.622 175.572 176.000 0.323 0.000 1.001 242 Q CA -1.053 54.901 55.803 0.253 0.000 1.019 242 Q CB 1.219 30.081 28.738 0.208 0.000 1.132 242 Q HN 0.468 nan 8.270 nan 0.000 0.530 243 R N -0.193 120.407 120.500 0.166 0.000 2.513 243 R HA 0.425 4.761 4.340 -0.006 0.000 0.301 243 R C -0.287 175.989 176.300 -0.040 0.000 0.968 243 R CA -0.433 55.619 56.100 -0.080 0.000 0.872 243 R CB 0.714 30.873 30.300 -0.234 0.000 1.177 243 R HN 0.490 nan 8.270 nan 0.000 0.444 244 M N 0.670 120.223 119.600 -0.078 0.000 2.247 244 M HA 0.358 4.834 4.480 -0.006 0.000 0.191 244 M C 1.431 177.697 176.300 -0.056 0.000 1.331 244 M CA 1.244 56.537 55.300 -0.011 0.000 1.215 244 M CB -0.881 31.724 32.600 0.009 0.000 0.979 244 M HN 0.773 nan 8.290 nan 0.000 0.451 245 G N -0.461 108.296 108.800 -0.071 0.000 3.142 245 G HA2 -0.079 3.878 3.960 -0.006 0.000 0.178 245 G HA3 -0.079 3.878 3.960 -0.006 0.000 0.178 245 G C 0.622 175.453 174.900 -0.115 0.000 1.941 245 G CA 0.314 45.377 45.100 -0.061 0.000 0.902 245 G HN 0.517 nan 8.290 nan 0.000 0.517 246 D N -0.468 119.875 120.400 -0.094 0.000 2.369 246 D HA 0.158 4.794 4.640 -0.006 0.000 0.211 246 D C 1.175 177.393 176.300 -0.137 0.000 1.077 246 D CA -0.062 53.877 54.000 -0.101 0.000 0.842 246 D CB 0.546 41.328 40.800 -0.031 0.000 0.947 246 D HN 0.191 nan 8.370 nan 0.000 0.509 247 R N -1.053 119.356 120.500 -0.151 0.000 3.173 247 R HA 0.541 4.877 4.340 -0.006 0.000 0.225 247 R C -0.487 175.635 176.300 -0.297 0.000 1.587 247 R CA -0.647 55.430 56.100 -0.039 0.000 1.033 247 R CB 0.679 31.033 30.300 0.090 0.000 1.804 247 R HN -0.180 nan 8.270 nan 0.000 0.526 248 F N -0.962 119.029 119.950 0.067 0.000 2.664 248 F HA 0.751 5.274 4.527 -0.006 0.000 0.329 248 F C -0.421 175.452 175.800 0.122 0.000 1.090 248 F CA -0.973 57.087 58.000 0.101 0.000 0.978 248 F CB 1.858 40.924 39.000 0.110 0.000 1.378 248 F HN 0.528 nan 8.300 nan 0.000 0.495 249 A N 0.332 123.381 122.820 0.381 0.000 2.549 249 A HA 0.795 5.112 4.320 -0.006 0.000 0.297 249 A C -1.998 175.857 177.584 0.452 0.000 1.061 249 A CA -0.684 51.562 52.037 0.349 0.000 0.690 249 A CB 1.457 20.597 19.000 0.233 0.000 1.287 249 A HN 0.490 nan 8.150 nan 0.000 0.402 250 V N 1.157 121.355 119.914 0.474 0.000 2.628 250 V HA 0.610 4.726 4.120 -0.006 0.000 0.306 250 V C -0.008 176.331 176.094 0.408 0.000 1.045 250 V CA -0.462 62.008 62.300 0.282 0.000 0.905 250 V CB 1.736 33.484 31.823 -0.125 0.000 0.997 250 V HN 0.986 nan 8.190 nan 0.000 0.436 251 E N 2.039 122.268 120.200 0.049 0.000 2.256 251 E HA 0.738 5.084 4.350 -0.006 0.000 0.267 251 E C -1.841 174.625 176.600 -0.223 0.000 0.892 251 E CA -0.585 55.726 56.400 -0.148 0.000 0.775 251 E CB 2.377 31.760 29.700 -0.529 0.000 1.207 251 E HN 0.439 nan 8.360 nan 0.000 0.420 252 V N 5.041 124.838 119.914 -0.195 0.000 2.385 252 V HA 0.202 4.318 4.120 -0.006 0.000 0.277 252 V C -0.601 175.340 176.094 -0.256 0.000 1.012 252 V CA -1.088 61.093 62.300 -0.197 0.000 0.832 252 V CB 1.132 32.891 31.823 -0.107 0.000 1.028 252 V HN 0.604 nan 8.190 nan 0.000 0.436 253 K N 2.811 123.036 120.400 -0.292 0.000 2.543 253 K HA 0.140 4.457 4.320 -0.006 0.000 0.279 253 K C 1.470 177.794 176.600 -0.461 0.000 1.001 253 K CA 1.140 57.178 56.287 -0.415 0.000 1.088 253 K CB -0.035 32.338 32.500 -0.211 0.000 0.863 253 K HN 1.172 nan 8.250 nan 0.000 0.488 254 G N 2.767 111.060 108.800 -0.845 0.000 2.320 254 G HA2 -0.329 3.627 3.960 -0.006 0.000 0.242 254 G HA3 -0.329 3.627 3.960 -0.006 0.000 0.242 254 G C 0.465 175.167 174.900 -0.329 0.000 1.033 254 G CA 0.440 45.260 45.100 -0.465 0.000 0.620 254 G HN 0.564 nan 8.290 nan 0.000 0.517 255 R N -0.610 119.723 120.500 -0.279 0.000 2.893 255 R HA 0.854 5.190 4.340 -0.006 0.000 0.223 255 R C -0.264 176.025 176.300 -0.018 0.000 1.433 255 R CA -0.778 55.254 56.100 -0.113 0.000 1.063 255 R CB 0.788 31.049 30.300 -0.065 0.000 1.758 255 R HN 0.211 nan 8.270 nan 0.000 0.524 256 I N 1.237 121.879 120.570 0.121 0.000 2.497 256 I HA 0.138 4.305 4.170 -0.006 0.000 0.284 256 I C -1.085 175.271 176.117 0.400 0.000 1.060 256 I CA -0.706 60.740 61.300 0.244 0.000 1.071 256 I CB 1.681 39.823 38.000 0.237 0.000 1.216 256 I HN 0.510 nan 8.210 nan 0.000 0.442 257 H N 7.173 126.480 119.070 0.395 0.000 2.846 257 H HA 0.257 4.810 4.556 -0.006 0.000 0.278 257 H C -1.516 174.095 175.328 0.471 0.000 1.117 257 H CA -0.274 56.040 56.048 0.443 0.000 1.406 257 H CB 0.410 30.411 29.762 0.399 0.000 1.445 257 H HN 0.444 nan 8.280 nan 0.000 0.469 258 F N 5.801 125.793 119.950 0.070 0.000 2.335 258 F HA 0.163 4.686 4.527 -0.006 0.000 0.365 258 F C -0.151 175.547 175.800 -0.170 0.000 1.122 258 F CA -0.961 57.008 58.000 -0.051 0.000 1.151 258 F CB 0.390 39.489 39.000 0.165 0.000 1.282 258 F HN 0.498 nan 8.300 nan 0.000 0.513 259 D N 6.924 127.080 120.400 -0.408 0.000 2.347 259 D HA 0.124 4.761 4.640 -0.006 0.000 0.235 259 D C 1.085 177.070 176.300 -0.526 0.000 1.149 259 D CA -0.101 53.665 54.000 -0.391 0.000 0.850 259 D CB 1.178 41.815 40.800 -0.272 0.000 1.061 259 D HN 0.653 nan 8.370 nan 0.000 0.487 260 L N 3.928 124.807 121.223 -0.573 0.000 2.042 260 L HA -0.234 4.102 4.340 -0.006 0.000 0.210 260 L C 1.994 178.588 176.870 -0.460 0.000 1.076 260 L CA 0.966 55.446 54.840 -0.599 0.000 0.749 260 L CB -0.586 41.253 42.059 -0.367 0.000 0.893 260 L HN 0.537 nan 8.230 nan 0.000 0.432 261 Y N 1.281 121.223 120.300 -0.596 0.000 2.029 261 Y HA -0.301 4.245 4.550 -0.006 0.000 0.269 261 Y C -0.245 175.413 175.900 -0.403 0.000 1.201 261 Y CA 2.529 60.274 58.100 -0.592 0.000 1.115 261 Y CB -1.712 36.376 38.460 -0.621 0.000 0.945 261 Y HN 0.126 nan 8.280 nan 0.000 0.497 262 P HA -0.220 nan 4.420 nan 0.000 0.214 262 P C 1.992 179.092 177.300 -0.334 0.000 1.163 262 P CA 2.551 65.443 63.100 -0.346 0.000 0.889 262 P CB -0.115 31.469 31.700 -0.194 0.000 0.790 263 V N -0.147 119.605 119.914 -0.270 0.000 2.233 263 V HA -0.265 3.852 4.120 -0.006 0.000 0.247 263 V C 2.379 178.352 176.094 -0.201 0.000 1.050 263 V CA 1.889 64.089 62.300 -0.166 0.000 1.010 263 V CB -1.293 30.463 31.823 -0.111 0.000 0.637 263 V HN 0.054 nan 8.190 nan 0.000 0.444 264 I N -0.327 120.030 120.570 -0.355 0.000 2.315 264 I HA -0.255 3.911 4.170 -0.006 0.000 0.251 264 I C 2.474 178.441 176.117 -0.250 0.000 1.125 264 I CA 1.536 62.668 61.300 -0.281 0.000 1.392 264 I CB -0.357 37.456 38.000 -0.311 0.000 1.065 264 I HN 0.218 nan 8.210 nan 0.000 0.424 265 R N 1.265 121.431 120.500 -0.558 0.000 2.346 265 R HA -0.029 4.307 4.340 -0.006 0.000 0.225 265 R C 1.847 177.944 176.300 -0.338 0.000 0.987 265 R CA 0.263 55.898 56.100 -0.774 0.000 1.106 265 R CB 0.019 29.669 30.300 -1.083 0.000 1.090 265 R HN 0.404 nan 8.270 nan 0.000 0.502 266 R N -2.623 117.783 120.500 -0.157 0.000 2.702 266 R HA 0.096 4.432 4.340 -0.006 0.000 0.223 266 R C 0.461 176.786 176.300 0.042 0.000 0.953 266 R CA 0.250 56.321 56.100 -0.049 0.000 1.068 266 R CB 0.210 30.468 30.300 -0.069 0.000 1.600 266 R HN 0.006 nan 8.270 nan 0.000 0.602 267 T N 0.947 115.559 114.554 0.096 0.000 3.044 267 T HA 0.391 4.737 4.350 -0.006 0.000 0.255 267 T C 0.671 175.484 174.700 0.188 0.000 1.073 267 T CA 0.486 62.691 62.100 0.175 0.000 1.125 267 T CB 0.281 69.347 68.868 0.329 0.000 0.908 267 T HN 0.072 nan 8.240 nan 0.000 0.480 268 I N 2.360 123.059 120.570 0.215 0.000 2.436 268 I HA 0.336 4.502 4.170 -0.006 0.000 0.289 268 I C -0.583 175.666 176.117 0.221 0.000 1.010 268 I CA -0.931 60.489 61.300 0.201 0.000 1.098 268 I CB 1.607 39.747 38.000 0.234 0.000 1.266 268 I HN 0.026 nan 8.210 nan 0.000 0.434 269 N N 8.453 127.220 118.700 0.111 0.000 2.422 269 N HA 0.584 5.321 4.740 -0.006 0.000 0.266 269 N C -1.522 173.922 175.510 -0.111 0.000 1.007 269 N CA -0.043 53.053 53.050 0.077 0.000 0.941 269 N CB 1.094 39.614 38.487 0.055 0.000 1.115 269 N HN 0.542 nan 8.380 nan 0.000 0.492 270 L N 3.813 124.810 121.223 -0.376 0.000 2.469 270 L HA 0.465 4.801 4.340 -0.006 0.000 0.256 270 L C -1.309 175.264 176.870 -0.496 0.000 1.006 270 L CA -1.513 53.005 54.840 -0.537 0.000 0.832 270 L CB 2.595 44.193 42.059 -0.770 0.000 1.421 270 L HN 0.342 nan 8.230 nan 0.000 0.410 271 P HA -0.068 nan 4.420 nan 0.000 0.213 271 P C 0.253 177.497 177.300 -0.093 0.000 1.170 271 P CA 1.281 64.306 63.100 -0.126 0.000 0.893 271 P CB 0.062 31.715 31.700 -0.078 0.000 0.784 272 T N -2.583 111.892 114.554 -0.132 0.000 2.890 272 T HA 0.479 4.825 4.350 -0.006 0.000 0.295 272 T C -0.725 173.955 174.700 -0.034 0.000 0.993 272 T CA -0.822 61.282 62.100 0.006 0.000 0.979 272 T CB 0.441 69.333 68.868 0.041 0.000 0.967 272 T HN -0.139 nan 8.240 nan 0.000 0.441 273 Y N 1.642 121.986 120.300 0.073 0.000 2.301 273 Y HA 0.663 5.209 4.550 -0.006 0.000 0.325 273 Y C 1.068 177.052 175.900 0.141 0.000 1.203 273 Y CA -0.509 57.651 58.100 0.100 0.000 1.255 273 Y CB 1.515 40.043 38.460 0.113 0.000 1.232 273 Y HN 0.793 nan 8.280 nan 0.000 0.501 274 T N 2.898 117.615 114.554 0.272 0.000 2.977 274 T HA 0.072 4.419 4.350 -0.006 0.000 0.345 274 T C 0.401 175.113 174.700 0.021 0.000 1.562 274 T CA -0.872 61.328 62.100 0.167 0.000 1.090 274 T CB 1.477 70.384 68.868 0.064 0.000 1.383 274 T HN 0.562 nan 8.240 nan 0.000 0.484 275 L N 2.312 123.394 121.223 -0.235 0.000 2.034 275 L HA -0.157 4.179 4.340 -0.006 0.000 0.217 275 L C 2.361 179.108 176.870 -0.206 0.000 1.077 275 L CA 2.334 56.857 54.840 -0.528 0.000 0.769 275 L CB -0.683 40.961 42.059 -0.692 0.000 0.890 275 L HN 0.862 nan 8.230 nan 0.000 0.435 276 E N -1.837 118.294 120.200 -0.115 0.000 2.208 276 E HA -0.114 4.232 4.350 -0.006 0.000 0.193 276 E C 1.880 178.488 176.600 0.014 0.000 0.988 276 E CA 1.222 57.605 56.400 -0.028 0.000 0.828 276 E CB -0.793 28.884 29.700 -0.039 0.000 0.763 276 E HN 0.423 nan 8.360 nan 0.000 0.478 277 T N 2.290 116.841 114.554 -0.006 0.000 2.564 277 T HA -0.097 4.249 4.350 -0.006 0.000 0.259 277 T C 2.158 176.854 174.700 -0.006 0.000 1.087 277 T CA 1.950 64.044 62.100 -0.010 0.000 1.184 277 T CB -0.521 68.345 68.868 -0.003 0.000 0.864 277 T HN 0.011 nan 8.240 nan 0.000 0.403 278 V N 0.719 120.651 119.914 0.030 0.000 2.636 278 V HA -0.200 3.917 4.120 -0.006 0.000 0.258 278 V C 2.010 178.104 176.094 -0.001 0.000 1.092 278 V CA 1.594 63.921 62.300 0.045 0.000 1.110 278 V CB -0.928 30.972 31.823 0.129 0.000 0.685 278 V HN 0.497 nan 8.190 nan 0.000 0.481 279 Y N 0.726 120.934 120.300 -0.153 0.000 2.395 279 Y HA -0.083 4.463 4.550 -0.006 0.000 0.293 279 Y C 2.476 178.188 175.900 -0.313 0.000 1.123 279 Y CA 1.762 59.709 58.100 -0.254 0.000 1.227 279 Y CB 0.056 38.395 38.460 -0.201 0.000 1.012 279 Y HN 0.386 nan 8.280 nan 0.000 0.552 280 E N 0.326 120.384 120.200 -0.236 0.000 2.051 280 E HA -0.104 4.242 4.350 -0.006 0.000 0.189 280 E C -0.632 175.816 176.600 -0.255 0.000 0.979 280 E CA 0.986 57.235 56.400 -0.253 0.000 0.803 280 E CB -0.625 29.013 29.700 -0.103 0.000 0.761 280 E HN 0.336 nan 8.360 nan 0.000 0.451 281 P HA -0.080 nan 4.420 nan 0.000 0.223 281 P C 1.404 178.624 177.300 -0.134 0.000 1.151 281 P CA 0.797 63.822 63.100 -0.125 0.000 0.787 281 P CB 0.213 31.866 31.700 -0.078 0.000 0.788 282 V N -0.196 119.571 119.914 -0.245 0.000 2.379 282 V HA -0.120 3.996 4.120 -0.006 0.000 0.245 282 V C 1.610 177.612 176.094 -0.153 0.000 1.044 282 V CA 1.975 64.145 62.300 -0.216 0.000 1.036 282 V CB -1.068 30.576 31.823 -0.298 0.000 0.664 282 V HN 0.164 nan 8.190 nan 0.000 0.453 283 F N -1.579 118.270 119.950 -0.168 0.000 2.438 283 F HA 0.737 5.261 4.527 -0.006 0.000 0.381 283 F C 0.388 176.097 175.800 -0.153 0.000 1.448 283 F CA -0.266 57.648 58.000 -0.143 0.000 1.070 283 F CB 0.085 39.019 39.000 -0.109 0.000 1.432 283 F HN 0.112 nan 8.300 nan 0.000 0.504 284 G N 0.884 109.683 108.800 -0.002 0.000 2.905 284 G HA2 -0.033 3.923 3.960 -0.006 0.000 0.199 284 G HA3 -0.033 3.923 3.960 -0.006 0.000 0.199 284 G C -0.220 174.670 174.900 -0.015 0.000 1.370 284 G CA 0.140 45.252 45.100 0.021 0.000 0.966 284 G HN 0.782 nan 8.290 nan 0.000 0.522 285 Q N 0.745 120.524 119.800 -0.036 0.000 2.553 285 Q HA 0.721 5.057 4.340 -0.006 0.000 0.293 285 Q C -3.099 172.934 176.000 0.054 0.000 1.038 285 Q CA -2.000 53.812 55.803 0.016 0.000 0.777 285 Q CB 2.786 31.570 28.738 0.077 0.000 1.487 285 Q HN 0.340 nan 8.270 nan 0.000 0.426 286 P HA 0.100 nan 4.420 nan 0.000 0.273 286 P C -1.203 176.200 177.300 0.172 0.000 1.250 286 P CA -0.034 63.135 63.100 0.114 0.000 0.793 286 P CB 1.162 32.895 31.700 0.055 0.000 1.011 287 K N -0.313 120.155 120.400 0.114 0.000 2.466 287 K HA 0.345 4.661 4.320 -0.006 0.000 0.277 287 K C -1.087 175.532 176.600 0.031 0.000 1.039 287 K CA -0.611 55.716 56.287 0.066 0.000 0.904 287 K CB 1.793 34.292 32.500 -0.002 0.000 1.506 287 K HN 0.304 nan 8.250 nan 0.000 0.441 288 E N 1.613 121.828 120.200 0.025 0.000 2.238 288 E HA 0.439 4.786 4.350 -0.006 0.000 0.267 288 E C -1.112 175.371 176.600 -0.196 0.000 0.887 288 E CA -0.638 55.743 56.400 -0.031 0.000 0.769 288 E CB 2.149 31.868 29.700 0.032 0.000 1.187 288 E HN 0.431 nan 8.360 nan 0.000 0.416 289 K N 0.387 120.613 120.400 -0.291 0.000 2.578 289 K HA 0.441 4.757 4.320 -0.006 0.000 0.287 289 K C -1.541 174.761 176.600 -0.496 0.000 1.010 289 K CA -0.845 55.091 56.287 -0.585 0.000 0.889 289 K CB 1.915 34.162 32.500 -0.423 0.000 1.514 289 K HN 0.284 nan 8.250 nan 0.000 0.424 290 V N 1.336 120.847 119.914 -0.671 0.000 3.148 290 V HA -0.194 3.922 4.120 -0.006 0.000 0.443 290 V C -1.449 174.466 176.094 -0.299 0.000 0.681 290 V CA 0.113 62.184 62.300 -0.381 0.000 1.967 290 V CB -1.467 30.254 31.823 -0.170 0.000 2.445 290 V HN 0.724 nan 8.190 nan 0.000 0.490 291 Y N 1.707 121.910 120.300 -0.162 0.000 2.487 291 Y HA 0.754 5.300 4.550 -0.006 0.000 0.337 291 Y C 0.680 176.538 175.900 -0.071 0.000 1.076 291 Y CA -0.445 57.573 58.100 -0.135 0.000 1.115 291 Y CB 2.126 40.473 38.460 -0.188 0.000 1.235 291 Y HN 0.691 nan 8.280 nan 0.000 0.468 292 A N 0.564 123.468 122.820 0.140 0.000 2.704 292 A HA 0.171 4.487 4.320 -0.006 0.000 0.260 292 A C 0.822 178.428 177.584 0.035 0.000 1.144 292 A CA -0.261 51.817 52.037 0.069 0.000 0.985 292 A CB -0.007 19.021 19.000 0.048 0.000 1.256 292 A HN 0.883 nan 8.150 nan 0.000 0.598 293 E N 0.268 120.477 120.200 0.016 0.000 2.268 293 E HA -0.084 4.262 4.350 -0.006 0.000 0.195 293 E C 2.000 178.549 176.600 -0.085 0.000 0.995 293 E CA 0.944 57.289 56.400 -0.090 0.000 0.836 293 E CB -0.016 29.512 29.700 -0.286 0.000 0.763 293 E HN 0.777 nan 8.360 nan 0.000 0.491 294 E N 1.111 121.293 120.200 -0.031 0.000 2.153 294 E HA -0.158 4.189 4.350 -0.006 0.000 0.194 294 E C 2.114 178.710 176.600 -0.007 0.000 0.988 294 E CA 1.385 57.780 56.400 -0.008 0.000 0.811 294 E CB -1.316 28.413 29.700 0.048 0.000 0.746 294 E HN 0.375 nan 8.360 nan 0.000 0.466 295 I N 0.862 121.434 120.570 0.002 0.000 2.252 295 I HA 0.345 4.511 4.170 -0.006 0.000 0.245 295 I C 3.002 179.111 176.117 -0.013 0.000 1.102 295 I CA 2.241 63.543 61.300 0.004 0.000 1.385 295 I CB -1.462 36.545 38.000 0.013 0.000 1.064 295 I HN 0.598 nan 8.210 nan 0.000 0.414 296 A N 0.526 123.330 122.820 -0.026 0.000 1.902 296 A HA -0.086 4.230 4.320 -0.006 0.000 0.217 296 A C 2.668 180.224 177.584 -0.047 0.000 1.181 296 A CA 2.877 54.892 52.037 -0.035 0.000 0.623 296 A CB -1.019 17.954 19.000 -0.045 0.000 0.818 296 A HN 0.991 nan 8.150 nan 0.000 0.443 297 R N -0.649 119.815 120.500 -0.060 0.000 2.115 297 R HA 0.234 4.571 4.340 -0.006 0.000 0.230 297 R C 2.430 178.689 176.300 -0.068 0.000 1.111 297 R CA 1.977 58.033 56.100 -0.072 0.000 0.976 297 R CB -1.600 28.650 30.300 -0.084 0.000 0.870 297 R HN 0.874 nan 8.270 nan 0.000 0.445 298 A N -1.019 121.773 122.820 -0.048 0.000 1.929 298 A HA 0.138 4.454 4.320 -0.006 0.000 0.216 298 A C 2.688 180.251 177.584 -0.036 0.000 1.176 298 A CA 1.815 53.828 52.037 -0.040 0.000 0.628 298 A CB -1.090 17.904 19.000 -0.011 0.000 0.816 298 A HN 1.191 nan 8.150 nan 0.000 0.444 299 W N -0.635 120.648 121.300 -0.029 0.000 2.523 299 W HA 0.444 5.101 4.660 -0.006 0.000 0.278 299 W C 1.079 177.580 176.519 -0.030 0.000 1.236 299 W CA 1.168 58.499 57.345 -0.023 0.000 1.306 299 W CB -0.776 28.675 29.460 -0.016 0.000 1.101 299 W HN 0.764 nan 8.180 nan 0.000 0.577 300 E N -0.263 119.913 120.200 -0.040 0.000 2.221 300 E HA 0.486 4.832 4.350 -0.006 0.000 0.268 300 E C 0.707 177.273 176.600 -0.057 0.000 0.933 300 E CA 0.076 56.450 56.400 -0.043 0.000 0.809 300 E CB 1.428 31.103 29.700 -0.041 0.000 1.190 300 E HN 0.245 nan 8.360 nan 0.000 0.406 301 S N 0.506 116.171 115.700 -0.057 0.000 2.452 301 S HA 0.136 4.602 4.470 -0.006 0.000 0.225 301 S C 2.157 176.714 174.600 -0.071 0.000 1.057 301 S CA 1.675 59.832 58.200 -0.072 0.000 0.949 301 S CB -0.560 62.602 63.200 -0.064 0.000 0.836 301 S HN 1.034 nan 8.310 nan 0.000 0.518 302 G N 1.000 109.766 108.800 -0.057 0.000 2.812 302 G HA2 -0.130 3.826 3.960 -0.006 0.000 0.218 302 G HA3 -0.130 3.826 3.960 -0.006 0.000 0.218 302 G C 0.700 175.565 174.900 -0.059 0.000 1.287 302 G CA 1.212 46.281 45.100 -0.053 0.000 0.796 302 G HN 0.608 nan 8.290 nan 0.000 0.649 303 E N -4.156 116.010 120.200 -0.057 0.000 2.245 303 E HA 0.456 4.802 4.350 -0.006 0.000 0.199 303 E C 0.908 177.467 176.600 -0.068 0.000 0.951 303 E CA -0.268 56.095 56.400 -0.061 0.000 0.866 303 E CB 0.774 30.442 29.700 -0.052 0.000 2.026 303 E HN 0.580 nan 8.360 nan 0.000 0.436 304 G N 0.938 109.696 108.800 -0.069 0.000 2.990 304 G HA2 -0.374 3.582 3.960 -0.006 0.000 0.225 304 G HA3 -0.374 3.582 3.960 -0.006 0.000 0.225 304 G C 1.018 175.854 174.900 -0.108 0.000 1.304 304 G CA 0.715 45.763 45.100 -0.088 0.000 0.816 304 G HN 0.484 nan 8.290 nan 0.000 0.528 305 L N 0.798 121.964 121.223 -0.096 0.000 1.997 305 L HA 0.025 4.362 4.340 -0.006 0.000 0.216 305 L C 2.309 179.131 176.870 -0.079 0.000 1.074 305 L CA 3.036 57.819 54.840 -0.094 0.000 0.763 305 L CB -0.470 41.533 42.059 -0.093 0.000 0.890 305 L HN 0.521 nan 8.230 nan 0.000 0.434 306 E N -0.585 119.572 120.200 -0.072 0.000 2.463 306 E HA -0.252 4.094 4.350 -0.006 0.000 0.201 306 E C 2.132 178.710 176.600 -0.037 0.000 1.045 306 E CA 0.560 56.924 56.400 -0.061 0.000 0.872 306 E CB 0.084 29.745 29.700 -0.065 0.000 0.797 306 E HN 0.486 nan 8.360 nan 0.000 0.538 307 R N -0.624 119.845 120.500 -0.053 0.000 2.123 307 R HA -0.005 4.331 4.340 -0.006 0.000 0.209 307 R C 1.999 178.271 176.300 -0.046 0.000 1.078 307 R CA 0.576 56.650 56.100 -0.043 0.000 1.028 307 R CB 0.173 30.422 30.300 -0.084 0.000 0.939 307 R HN 0.046 nan 8.270 nan 0.000 0.463 308 V N 1.859 121.703 119.914 -0.117 0.000 2.568 308 V HA -0.210 3.906 4.120 -0.006 0.000 0.253 308 V C 2.456 178.598 176.094 0.079 0.000 1.072 308 V CA 1.795 64.033 62.300 -0.103 0.000 1.084 308 V CB -0.633 31.103 31.823 -0.146 0.000 0.676 308 V HN 0.489 nan 8.190 nan 0.000 0.469 309 A N 0.113 122.973 122.820 0.067 0.000 1.877 309 A HA -0.195 4.122 4.320 -0.006 0.000 0.216 309 A C 2.391 180.103 177.584 0.215 0.000 1.186 309 A CA 1.442 53.560 52.037 0.135 0.000 0.620 309 A CB -0.442 18.620 19.000 0.105 0.000 0.822 309 A HN 0.402 nan 8.150 nan 0.000 0.443 310 R N -1.402 119.232 120.500 0.225 0.000 2.096 310 R HA -0.206 4.131 4.340 -0.006 0.000 0.240 310 R C 2.061 178.456 176.300 0.159 0.000 1.139 310 R CA 1.794 58.014 56.100 0.200 0.000 0.952 310 R CB -1.274 29.128 30.300 0.170 0.000 0.854 310 R HN 0.816 nan 8.270 nan 0.000 0.436 311 Y N 1.687 122.031 120.300 0.072 0.000 2.102 311 Y HA -0.344 4.202 4.550 -0.006 0.000 0.280 311 Y C 2.460 178.381 175.900 0.035 0.000 1.178 311 Y CA 1.884 60.054 58.100 0.117 0.000 1.146 311 Y CB -0.047 38.589 38.460 0.293 0.000 0.968 311 Y HN 0.023 nan 8.280 nan 0.000 0.504 312 S N 1.262 116.916 115.700 -0.076 0.000 2.380 312 S HA -0.341 4.125 4.470 -0.006 0.000 0.217 312 S C 1.999 176.464 174.600 -0.226 0.000 1.036 312 S CA 1.979 60.037 58.200 -0.237 0.000 1.050 312 S CB -0.789 62.357 63.200 -0.091 0.000 1.016 312 S HN 0.704 nan 8.310 nan 0.000 0.419 313 M N 1.246 120.725 119.600 -0.201 0.000 2.331 313 M HA -0.152 4.324 4.480 -0.006 0.000 0.260 313 M C 1.581 177.736 176.300 -0.243 0.000 1.072 313 M CA 1.754 56.877 55.300 -0.295 0.000 1.065 313 M CB -0.437 31.821 32.600 -0.569 0.000 1.392 313 M HN 0.207 nan 8.290 nan 0.000 0.427 314 E N 0.830 120.911 120.200 -0.198 0.000 2.076 314 E HA -0.142 4.204 4.350 -0.006 0.000 0.190 314 E C 1.556 178.015 176.600 -0.235 0.000 0.979 314 E CA 1.233 57.529 56.400 -0.173 0.000 0.807 314 E CB 0.038 29.692 29.700 -0.076 0.000 0.761 314 E HN 0.591 nan 8.360 nan 0.000 0.454 315 D N 0.582 120.800 120.400 -0.303 0.000 2.104 315 D HA -0.154 4.482 4.640 -0.006 0.000 0.194 315 D C 1.825 177.989 176.300 -0.226 0.000 0.994 315 D CA 1.347 55.147 54.000 -0.335 0.000 0.830 315 D CB -0.308 40.217 40.800 -0.458 0.000 0.959 315 D HN 0.164 nan 8.370 nan 0.000 0.452 316 A N 0.437 123.146 122.820 -0.184 0.000 1.940 316 A HA -0.227 4.090 4.320 -0.006 0.000 0.219 316 A C 2.090 179.658 177.584 -0.026 0.000 1.176 316 A CA 1.868 53.851 52.037 -0.089 0.000 0.631 316 A CB -0.407 18.533 19.000 -0.100 0.000 0.814 316 A HN 0.178 nan 8.150 nan 0.000 0.446 317 K N -0.802 119.557 120.400 -0.068 0.000 2.098 317 K HA 0.164 4.481 4.320 -0.006 0.000 0.203 317 K C 2.104 178.730 176.600 0.043 0.000 1.051 317 K CA 0.836 57.131 56.287 0.014 0.000 0.957 317 K CB -0.253 32.230 32.500 -0.028 0.000 0.738 317 K HN 0.322 nan 8.250 nan 0.000 0.447 318 A N 0.418 123.149 122.820 -0.148 0.000 2.076 318 A HA -0.133 4.183 4.320 -0.006 0.000 0.220 318 A C 1.964 179.520 177.584 -0.046 0.000 1.160 318 A CA 2.051 53.901 52.037 -0.313 0.000 0.653 318 A CB -0.719 17.831 19.000 -0.751 0.000 0.801 318 A HN 0.381 nan 8.150 nan 0.000 0.455 319 T N -2.196 112.348 114.554 -0.017 0.000 2.852 319 T HA -0.058 4.289 4.350 -0.006 0.000 0.256 319 T C 1.779 176.572 174.700 0.155 0.000 1.038 319 T CA 1.299 63.426 62.100 0.046 0.000 1.141 319 T CB -0.391 68.485 68.868 0.013 0.000 0.869 319 T HN 0.547 nan 8.240 nan 0.000 0.439 320 Y N 2.151 122.503 120.300 0.088 0.000 2.333 320 Y HA -0.092 4.455 4.550 -0.006 0.000 0.290 320 Y C 2.010 178.016 175.900 0.177 0.000 1.144 320 Y CA 1.218 59.397 58.100 0.130 0.000 1.228 320 Y CB -0.089 38.436 38.460 0.108 0.000 0.985 320 Y HN 0.317 nan 8.280 nan 0.000 0.542 321 E N -0.835 119.492 120.200 0.211 0.000 2.415 321 E HA 0.021 4.367 4.350 -0.006 0.000 0.197 321 E C 1.950 178.759 176.600 0.348 0.000 1.007 321 E CA 0.306 56.841 56.400 0.225 0.000 0.890 321 E CB 0.115 30.032 29.700 0.360 0.000 0.891 321 E HN 0.458 nan 8.360 nan 0.000 0.496 322 L N 0.283 121.722 121.223 0.360 0.000 2.162 322 L HA 0.045 4.381 4.340 -0.006 0.000 0.205 322 L C 2.468 179.575 176.870 0.395 0.000 1.086 322 L CA 0.949 56.041 54.840 0.419 0.000 0.778 322 L CB -0.323 41.895 42.059 0.264 0.000 0.928 322 L HN 0.197 nan 8.230 nan 0.000 0.446 323 G N -0.178 108.754 108.800 0.220 0.000 2.422 323 G HA2 -0.262 3.694 3.960 -0.006 0.000 0.218 323 G HA3 -0.262 3.694 3.960 -0.006 0.000 0.218 323 G C 1.636 176.737 174.900 0.335 0.000 1.140 323 G CA 0.377 45.643 45.100 0.276 0.000 0.775 323 G HN 0.232 nan 8.290 nan 0.000 0.545 324 K N 0.134 120.599 120.400 0.110 0.000 2.432 324 K HA 0.011 4.327 4.320 -0.006 0.000 0.196 324 K C 2.074 178.765 176.600 0.151 0.000 1.038 324 K CA 0.915 57.214 56.287 0.020 0.000 0.986 324 K CB 0.111 32.510 32.500 -0.169 0.000 0.782 324 K HN 0.294 nan 8.250 nan 0.000 0.485 325 E N -0.719 119.653 120.200 0.286 0.000 2.251 325 E HA -0.002 4.345 4.350 -0.006 0.000 0.194 325 E C 0.481 177.142 176.600 0.102 0.000 0.964 325 E CA 0.811 57.336 56.400 0.207 0.000 0.868 325 E CB 0.161 30.026 29.700 0.275 0.000 0.828 325 E HN 0.224 nan 8.360 nan 0.000 0.481 326 F N -0.892 119.180 119.950 0.203 0.000 2.678 326 F HA 0.261 4.785 4.527 -0.006 0.000 0.305 326 F C 1.161 177.087 175.800 0.210 0.000 1.090 326 F CA -0.414 57.705 58.000 0.199 0.000 1.272 326 F CB -0.179 38.951 39.000 0.217 0.000 1.060 326 F HN 0.014 nan 8.300 nan 0.000 0.576 327 F N 2.369 122.455 119.950 0.228 0.000 2.113 327 F HA 0.006 4.530 4.527 -0.006 0.000 0.297 327 F C -0.635 175.065 175.800 -0.166 0.000 1.103 327 F CA 1.163 59.145 58.000 -0.031 0.000 1.248 327 F CB -1.336 37.628 39.000 -0.061 0.000 0.999 327 F HN -0.115 nan 8.300 nan 0.000 0.475 328 P HA -0.237 nan 4.420 nan 0.000 0.214 328 P C 2.037 179.080 177.300 -0.428 0.000 1.163 328 P CA 1.748 64.604 63.100 -0.406 0.000 0.889 328 P CB -0.105 31.050 31.700 -0.908 0.000 0.790 329 M N -0.918 118.467 119.600 -0.359 0.000 2.159 329 M HA -0.145 4.332 4.480 -0.006 0.000 0.263 329 M C 1.792 178.027 176.300 -0.107 0.000 1.063 329 M CA 1.753 56.996 55.300 -0.095 0.000 1.110 329 M CB -1.423 31.207 32.600 0.049 0.000 1.374 329 M HN -0.019 nan 8.290 nan 0.000 0.411 330 E N -0.175 119.919 120.200 -0.176 0.000 2.152 330 E HA -0.034 4.312 4.350 -0.006 0.000 0.192 330 E C 2.055 178.455 176.600 -0.332 0.000 0.983 330 E CA 1.261 57.525 56.400 -0.227 0.000 0.818 330 E CB -0.348 29.189 29.700 -0.272 0.000 0.758 330 E HN 0.469 nan 8.360 nan 0.000 0.467 331 A N 1.347 123.888 122.820 -0.465 0.000 1.898 331 A HA -0.160 4.156 4.320 -0.006 0.000 0.216 331 A C 2.110 179.588 177.584 -0.176 0.000 1.181 331 A CA 1.029 52.834 52.037 -0.387 0.000 0.620 331 A CB -0.192 18.572 19.000 -0.395 0.000 0.819 331 A HN 0.050 nan 8.150 nan 0.000 0.442 332 Q N -0.208 119.518 119.800 -0.124 0.000 2.172 332 Q HA 0.006 4.342 4.340 -0.006 0.000 0.200 332 Q C 2.089 178.069 176.000 -0.032 0.000 0.964 332 Q CA 0.943 56.720 55.803 -0.042 0.000 0.855 332 Q CB -0.470 28.275 28.738 0.012 0.000 0.918 332 Q HN 0.716 nan 8.270 nan 0.000 0.444 333 L N 0.151 121.344 121.223 -0.049 0.000 2.083 333 L HA -0.164 4.172 4.340 -0.006 0.000 0.209 333 L C 2.367 179.226 176.870 -0.019 0.000 1.083 333 L CA 0.918 55.741 54.840 -0.028 0.000 0.752 333 L CB -0.341 41.700 42.059 -0.029 0.000 0.899 333 L HN 0.097 nan 8.230 nan 0.000 0.433 334 S N -0.482 115.186 115.700 -0.054 0.000 2.348 334 S HA -0.219 4.247 4.470 -0.006 0.000 0.221 334 S C 2.048 176.641 174.600 -0.013 0.000 1.033 334 S CA 1.365 59.539 58.200 -0.043 0.000 1.010 334 S CB -0.295 62.854 63.200 -0.085 0.000 0.891 334 S HN 0.361 nan 8.310 nan 0.000 0.442 335 R N 0.691 121.183 120.500 -0.014 0.000 2.081 335 R HA -0.073 4.264 4.340 -0.006 0.000 0.235 335 R C 2.348 178.673 176.300 0.041 0.000 1.131 335 R CA 1.259 57.364 56.100 0.008 0.000 0.960 335 R CB -0.447 29.857 30.300 0.006 0.000 0.856 335 R HN 0.355 nan 8.270 nan 0.000 0.436 336 L N 0.561 121.813 121.223 0.048 0.000 2.046 336 L HA -0.102 4.235 4.340 -0.006 0.000 0.208 336 L C 2.004 178.994 176.870 0.200 0.000 1.077 336 L CA 1.517 56.413 54.840 0.093 0.000 0.747 336 L CB -0.192 41.886 42.059 0.032 0.000 0.896 336 L HN 0.016 nan 8.230 nan 0.000 0.432 337 V N -0.077 119.935 119.914 0.163 0.000 2.788 337 V HA 0.199 4.315 4.120 -0.006 0.000 0.251 337 V C 1.702 177.893 176.094 0.161 0.000 1.068 337 V CA 1.004 63.450 62.300 0.243 0.000 1.090 337 V CB -0.684 31.247 31.823 0.180 0.000 0.710 337 V HN 0.748 nan 8.190 nan 0.000 0.467 338 G N -0.043 108.797 108.800 0.067 0.000 2.132 338 G HA2 -0.169 3.787 3.960 -0.006 0.000 0.228 338 G HA3 -0.169 3.787 3.960 -0.006 0.000 0.228 338 G C -0.059 174.795 174.900 -0.077 0.000 1.000 338 G CA 0.092 45.191 45.100 -0.001 0.000 0.693 338 G HN 0.448 nan 8.290 nan 0.000 0.515 339 Q N -0.275 119.470 119.800 -0.091 0.000 2.544 339 Q HA 0.690 5.026 4.340 -0.006 0.000 0.291 339 Q C 0.518 176.468 176.000 -0.083 0.000 1.068 339 Q CA -0.034 55.668 55.803 -0.169 0.000 0.785 339 Q CB 1.511 30.039 28.738 -0.351 0.000 1.481 339 Q HN 0.799 nan 8.270 nan 0.000 0.430 340 S N -0.181 115.486 115.700 -0.055 0.000 2.584 340 S HA 0.070 4.536 4.470 -0.006 0.000 0.270 340 S C 1.036 175.651 174.600 0.025 0.000 1.346 340 S CA -0.412 57.796 58.200 0.014 0.000 1.018 340 S CB 0.393 63.638 63.200 0.075 0.000 0.899 340 S HN 0.610 nan 8.310 nan 0.000 0.542 341 L N 1.422 122.651 121.223 0.009 0.000 2.201 341 L HA 0.145 4.481 4.340 -0.006 0.000 0.212 341 L C 1.825 178.701 176.870 0.010 0.000 1.105 341 L CA 1.385 56.185 54.840 -0.067 0.000 0.775 341 L CB -1.072 40.871 42.059 -0.193 0.000 0.913 341 L HN 0.921 nan 8.230 nan 0.000 0.440 342 W N 0.854 122.132 121.300 -0.035 0.000 2.333 342 W HA -0.227 4.429 4.660 -0.006 0.000 0.316 342 W C 2.209 178.743 176.519 0.024 0.000 1.215 342 W CA 2.194 59.546 57.345 0.012 0.000 1.278 342 W CB -0.136 29.336 29.460 0.019 0.000 1.154 342 W HN 0.219 nan 8.180 nan 0.000 0.486 343 D N -0.401 120.149 120.400 0.249 0.000 2.123 343 D HA -0.161 4.475 4.640 -0.006 0.000 0.200 343 D C 2.301 178.621 176.300 0.033 0.000 0.976 343 D CA 1.808 55.890 54.000 0.137 0.000 0.831 343 D CB -0.664 40.263 40.800 0.212 0.000 0.974 343 D HN 0.135 nan 8.370 nan 0.000 0.469 344 V N 1.855 121.783 119.914 0.024 0.000 2.343 344 V HA -0.211 3.905 4.120 -0.006 0.000 0.247 344 V C 2.586 178.670 176.094 -0.016 0.000 1.051 344 V CA 1.955 64.268 62.300 0.020 0.000 1.036 344 V CB -0.650 31.169 31.823 -0.007 0.000 0.654 344 V HN 0.246 nan 8.190 nan 0.000 0.451 345 S N 0.114 115.782 115.700 -0.054 0.000 2.507 345 S HA -0.093 4.373 4.470 -0.006 0.000 0.235 345 S C 1.707 176.265 174.600 -0.069 0.000 0.988 345 S CA 0.859 59.047 58.200 -0.019 0.000 0.944 345 S CB -0.323 62.925 63.200 0.080 0.000 0.762 345 S HN 0.648 nan 8.310 nan 0.000 0.526 346 R N 1.227 121.649 120.500 -0.129 0.000 2.472 346 R HA 0.258 4.594 4.340 -0.006 0.000 0.279 346 R C 0.178 176.434 176.300 -0.073 0.000 0.953 346 R CA 0.308 56.312 56.100 -0.159 0.000 1.088 346 R CB 0.738 30.845 30.300 -0.323 0.000 1.197 346 R HN 0.558 nan 8.270 nan 0.000 0.536 347 S N -0.134 115.557 115.700 -0.015 0.000 2.664 347 S HA 0.466 4.933 4.470 -0.006 0.000 0.304 347 S C 0.267 174.870 174.600 0.005 0.000 1.099 347 S CA -0.787 57.430 58.200 0.029 0.000 1.003 347 S CB 1.932 65.202 63.200 0.117 0.000 1.092 347 S HN 0.123 nan 8.310 nan 0.000 0.525 348 S N 0.158 115.854 115.700 -0.006 0.000 2.632 348 S HA 0.292 4.758 4.470 -0.006 0.000 0.267 348 S C 1.480 176.047 174.600 -0.056 0.000 1.276 348 S CA 0.049 58.225 58.200 -0.041 0.000 0.998 348 S CB 0.350 63.510 63.200 -0.067 0.000 0.953 348 S HN 1.136 nan 8.310 nan 0.000 0.547 349 T N -1.239 113.276 114.554 -0.065 0.000 2.833 349 T HA -0.007 4.339 4.350 -0.006 0.000 0.269 349 T C 1.994 176.622 174.700 -0.119 0.000 1.054 349 T CA 1.277 63.338 62.100 -0.065 0.000 1.135 349 T CB -1.477 67.366 68.868 -0.042 0.000 0.869 349 T HN 0.864 nan 8.240 nan 0.000 0.466 350 G N 1.960 110.625 108.800 -0.225 0.000 2.476 350 G HA2 -0.276 3.680 3.960 -0.006 0.000 0.218 350 G HA3 -0.276 3.680 3.960 -0.006 0.000 0.218 350 G C 1.765 176.548 174.900 -0.195 0.000 1.164 350 G CA 0.805 45.694 45.100 -0.351 0.000 0.768 350 G HN 0.508 nan 8.290 nan 0.000 0.560 351 N N 0.336 118.932 118.700 -0.172 0.000 2.244 351 N HA -0.000 4.736 4.740 -0.006 0.000 0.183 351 N C 2.320 177.794 175.510 -0.059 0.000 1.016 351 N CA 0.556 53.528 53.050 -0.130 0.000 0.866 351 N CB -0.151 38.303 38.487 -0.055 0.000 0.980 351 N HN 0.308 nan 8.380 nan 0.000 0.430 352 L N 0.351 121.584 121.223 0.016 0.000 2.046 352 L HA -0.115 4.221 4.340 -0.006 0.000 0.208 352 L C 2.284 179.177 176.870 0.038 0.000 1.077 352 L CA 0.830 55.729 54.840 0.098 0.000 0.747 352 L CB -0.557 41.525 42.059 0.038 0.000 0.896 352 L HN -0.049 nan 8.230 nan 0.000 0.432 353 V N -0.004 119.828 119.914 -0.136 0.000 2.295 353 V HA -0.302 3.815 4.120 -0.006 0.000 0.246 353 V C 2.471 178.414 176.094 -0.252 0.000 1.049 353 V CA 2.009 64.108 62.300 -0.336 0.000 1.024 353 V CB -0.429 30.953 31.823 -0.734 0.000 0.648 353 V HN 0.429 nan 8.190 nan 0.000 0.447 354 E N -0.532 119.552 120.200 -0.194 0.000 2.033 354 E HA -0.281 4.066 4.350 -0.006 0.000 0.199 354 E C 1.976 178.619 176.600 0.072 0.000 1.011 354 E CA 2.386 58.753 56.400 -0.055 0.000 0.815 354 E CB -0.395 29.250 29.700 -0.091 0.000 0.755 354 E HN 0.662 nan 8.360 nan 0.000 0.451 355 W N -0.660 120.712 121.300 0.120 0.000 2.331 355 W HA -0.216 4.440 4.660 -0.006 0.000 0.291 355 W C 2.104 178.697 176.519 0.124 0.000 1.214 355 W CA 0.312 57.730 57.345 0.122 0.000 1.228 355 W CB -0.307 29.215 29.460 0.104 0.000 1.135 355 W HN 0.184 nan 8.180 nan 0.000 0.537 356 F N 0.277 120.329 119.950 0.170 0.000 2.163 356 F HA -0.111 4.412 4.527 -0.006 0.000 0.297 356 F C 2.058 177.867 175.800 0.015 0.000 1.094 356 F CA 1.575 59.611 58.000 0.060 0.000 1.290 356 F CB -0.541 38.443 39.000 -0.026 0.000 1.017 356 F HN -0.275 nan 8.300 nan 0.000 0.483 357 L N -0.344 120.900 121.223 0.035 0.000 2.093 357 L HA -0.200 4.137 4.340 -0.006 0.000 0.208 357 L C 2.376 179.276 176.870 0.049 0.000 1.085 357 L CA 0.950 55.707 54.840 -0.138 0.000 0.755 357 L CB -0.766 41.068 42.059 -0.376 0.000 0.904 357 L HN 0.195 nan 8.230 nan 0.000 0.435 358 L N -0.500 120.878 121.223 0.257 0.000 2.131 358 L HA -0.207 4.130 4.340 -0.006 0.000 0.210 358 L C 2.811 179.847 176.870 0.277 0.000 1.092 358 L CA 1.135 56.205 54.840 0.384 0.000 0.759 358 L CB -0.459 41.867 42.059 0.445 0.000 0.903 358 L HN 0.245 nan 8.230 nan 0.000 0.435 359 R N 0.056 120.644 120.500 0.147 0.000 2.062 359 R HA -0.119 4.217 4.340 -0.006 0.000 0.229 359 R C 2.376 178.708 176.300 0.053 0.000 1.128 359 R CA 0.989 57.133 56.100 0.073 0.000 0.960 359 R CB 0.112 30.384 30.300 -0.046 0.000 0.855 359 R HN 0.085 nan 8.270 nan 0.000 0.432 360 K N 0.359 120.707 120.400 -0.087 0.000 2.057 360 K HA -0.058 4.258 4.320 -0.006 0.000 0.207 360 K C 1.963 178.652 176.600 0.149 0.000 1.049 360 K CA 1.345 57.596 56.287 -0.059 0.000 0.931 360 K CB -0.405 31.954 32.500 -0.236 0.000 0.714 360 K HN 0.246 nan 8.250 nan 0.000 0.440 361 A N 0.484 123.454 122.820 0.250 0.000 1.908 361 A HA -0.228 4.089 4.320 -0.006 0.000 0.218 361 A C 2.212 179.920 177.584 0.208 0.000 1.181 361 A CA 1.603 53.798 52.037 0.263 0.000 0.627 361 A CB -0.820 18.412 19.000 0.387 0.000 0.818 361 A HN 0.384 nan 8.150 nan 0.000 0.445 362 Y N 0.610 120.994 120.300 0.139 0.000 2.145 362 Y HA -0.183 4.363 4.550 -0.006 0.000 0.286 362 Y C 2.274 178.218 175.900 0.073 0.000 1.145 362 Y CA 2.193 60.365 58.100 0.120 0.000 1.148 362 Y CB -0.406 38.134 38.460 0.135 0.000 0.981 362 Y HN 0.474 nan 8.280 nan 0.000 0.507 363 E N -0.149 120.126 120.200 0.125 0.000 2.130 363 E HA -0.241 4.106 4.350 -0.006 0.000 0.196 363 E C 1.540 178.110 176.600 -0.050 0.000 0.998 363 E CA 1.529 57.942 56.400 0.021 0.000 0.806 363 E CB -0.118 29.609 29.700 0.045 0.000 0.738 363 E HN 0.499 nan 8.360 nan 0.000 0.459 364 R N 0.301 120.796 120.500 -0.009 0.000 2.507 364 R HA 0.104 4.440 4.340 -0.006 0.000 0.298 364 R C 0.144 176.412 176.300 -0.053 0.000 0.999 364 R CA -0.075 56.020 56.100 -0.009 0.000 1.082 364 R CB 0.111 30.458 30.300 0.078 0.000 1.246 364 R HN 0.032 nan 8.270 nan 0.000 0.553 365 N N 1.957 120.587 118.700 -0.117 0.000 2.727 365 N HA -0.189 4.547 4.740 -0.006 0.000 0.249 365 N C -1.462 173.987 175.510 -0.102 0.000 1.048 365 N CA 0.722 53.690 53.050 -0.138 0.000 0.714 365 N CB -0.896 37.506 38.487 -0.141 0.000 0.959 365 N HN 0.284 nan 8.380 nan 0.000 0.544 366 D N 0.040 120.401 120.400 -0.066 0.000 2.303 366 D HA 0.262 4.899 4.640 -0.006 0.000 0.236 366 D C -0.170 176.115 176.300 -0.024 0.000 1.068 366 D CA -0.402 53.544 54.000 -0.089 0.000 0.830 366 D CB 1.772 42.441 40.800 -0.217 0.000 1.109 366 D HN -0.020 nan 8.370 nan 0.000 0.496 367 V N 2.283 122.169 119.914 -0.048 0.000 2.637 367 V HA 0.300 4.416 4.120 -0.006 0.000 0.296 367 V C 0.378 176.511 176.094 0.064 0.000 1.046 367 V CA -0.210 62.053 62.300 -0.062 0.000 1.066 367 V CB 1.282 32.936 31.823 -0.282 0.000 0.968 367 V HN 0.652 nan 8.190 nan 0.000 0.483 368 A N 8.104 130.956 122.820 0.053 0.000 2.310 368 A HA 0.771 5.088 4.320 -0.006 0.000 0.299 368 A C -2.467 175.087 177.584 -0.050 0.000 1.147 368 A CA -1.551 50.417 52.037 -0.116 0.000 0.818 368 A CB 0.549 19.536 19.000 -0.023 0.000 1.096 368 A HN 0.713 nan 8.150 nan 0.000 0.495 369 P HA 0.197 nan 4.420 nan 0.000 0.274 369 P C -0.499 176.771 177.300 -0.049 0.000 1.246 369 P CA -0.526 62.545 63.100 -0.048 0.000 0.795 369 P CB 0.591 32.072 31.700 -0.364 0.000 1.006 370 N N 0.508 119.231 118.700 0.039 0.000 2.482 370 N HA 0.231 4.967 4.740 -0.006 0.000 0.279 370 N C 0.031 175.507 175.510 -0.056 0.000 1.182 370 N CA -0.481 52.546 53.050 -0.038 0.000 0.969 370 N CB 0.679 39.164 38.487 -0.002 0.000 1.201 370 N HN 0.287 nan 8.380 nan 0.000 0.523 371 K N 0.762 121.118 120.400 -0.074 0.000 2.180 371 K HA 0.267 4.584 4.320 -0.006 0.000 0.251 371 K C -2.140 174.422 176.600 -0.063 0.000 1.014 371 K CA -0.985 55.261 56.287 -0.068 0.000 0.913 371 K CB -0.137 32.323 32.500 -0.065 0.000 1.008 371 K HN 0.330 nan 8.250 nan 0.000 0.490 372 P HA 0.037 nan 4.420 nan 0.000 0.279 372 P C -1.183 176.069 177.300 -0.080 0.000 1.239 372 P CA -0.397 62.635 63.100 -0.114 0.000 0.789 372 P CB 0.605 32.188 31.700 -0.196 0.000 0.933 373 D N 0.328 120.691 120.400 -0.062 0.000 2.478 373 D HA 0.069 4.705 4.640 -0.006 0.000 0.269 373 D C 0.991 177.255 176.300 -0.061 0.000 1.232 373 D CA -0.421 53.553 54.000 -0.044 0.000 1.059 373 D CB 0.109 40.890 40.800 -0.031 0.000 1.104 373 D HN 0.330 nan 8.370 nan 0.000 0.566 374 E N -0.581 119.590 120.200 -0.048 0.000 2.086 374 E HA -0.265 4.082 4.350 -0.006 0.000 0.200 374 E C 2.024 178.587 176.600 -0.061 0.000 1.012 374 E CA 1.439 57.808 56.400 -0.052 0.000 0.812 374 E CB -0.051 29.626 29.700 -0.038 0.000 0.743 374 E HN 0.381 nan 8.360 nan 0.000 0.453 375 R N 0.505 120.972 120.500 -0.055 0.000 2.075 375 R HA -0.068 4.268 4.340 -0.006 0.000 0.226 375 R C 2.329 178.585 176.300 -0.075 0.000 1.114 375 R CA 1.018 57.084 56.100 -0.057 0.000 0.972 375 R CB -0.136 30.139 30.300 -0.043 0.000 0.869 375 R HN 0.222 nan 8.270 nan 0.000 0.437 376 E N 0.940 121.090 120.200 -0.083 0.000 2.058 376 E HA -0.229 4.117 4.350 -0.006 0.000 0.194 376 E C 1.912 178.413 176.600 -0.166 0.000 0.997 376 E CA 1.130 57.462 56.400 -0.113 0.000 0.801 376 E CB -0.190 29.443 29.700 -0.112 0.000 0.746 376 E HN 0.079 nan 8.360 nan 0.000 0.450 377 L N 0.929 122.053 121.223 -0.165 0.000 2.191 377 L HA -0.103 4.234 4.340 -0.006 0.000 0.212 377 L C 2.104 178.877 176.870 -0.162 0.000 1.103 377 L CA 1.738 56.460 54.840 -0.197 0.000 0.769 377 L CB -0.545 41.416 42.059 -0.163 0.000 0.908 377 L HN 0.049 nan 8.230 nan 0.000 0.438 378 A N -0.358 122.391 122.820 -0.118 0.000 1.873 378 A HA -0.178 4.139 4.320 -0.006 0.000 0.215 378 A C 2.401 179.929 177.584 -0.094 0.000 1.186 378 A CA 1.552 53.534 52.037 -0.092 0.000 0.616 378 A CB -0.440 18.520 19.000 -0.067 0.000 0.823 378 A HN 0.479 nan 8.150 nan 0.000 0.442 379 R N -0.436 120.006 120.500 -0.096 0.000 2.070 379 R HA -0.089 4.247 4.340 -0.006 0.000 0.233 379 R C 2.017 178.258 176.300 -0.099 0.000 1.137 379 R CA 1.486 57.538 56.100 -0.081 0.000 0.945 379 R CB -0.397 29.863 30.300 -0.067 0.000 0.845 379 R HN 0.437 nan 8.270 nan 0.000 0.430 380 R N 0.831 121.234 120.500 -0.161 0.000 2.447 380 R HA -0.086 4.250 4.340 -0.006 0.000 0.215 380 R C 1.436 177.656 176.300 -0.134 0.000 1.130 380 R CA 1.378 57.365 56.100 -0.189 0.000 1.075 380 R CB -0.419 29.584 30.300 -0.496 0.000 0.824 380 R HN 0.441 nan 8.270 nan 0.000 0.484 381 T N -3.194 111.288 114.554 -0.121 0.000 3.086 381 T HA 0.025 4.372 4.350 -0.006 0.000 0.250 381 T C 0.562 175.193 174.700 -0.114 0.000 1.074 381 T CA -0.304 61.732 62.100 -0.108 0.000 0.988 381 T CB 0.272 69.087 68.868 -0.089 0.000 0.988 381 T HN 0.155 nan 8.240 nan 0.000 0.530 382 E N 3.365 123.491 120.200 -0.124 0.000 1.932 382 E HA 0.277 4.623 4.350 -0.006 0.000 0.275 382 E C 0.300 176.749 176.600 -0.253 0.000 1.159 382 E CA -0.488 55.831 56.400 -0.134 0.000 0.905 382 E CB 0.285 29.930 29.700 -0.092 0.000 1.059 382 E HN 0.579 nan 8.360 nan 0.000 0.400 383 S N 3.299 118.854 115.700 -0.241 0.000 2.580 383 S HA -0.063 4.403 4.470 -0.006 0.000 0.261 383 S C 0.528 174.915 174.600 -0.356 0.000 1.366 383 S CA -0.053 57.937 58.200 -0.349 0.000 0.996 383 S CB 0.362 63.483 63.200 -0.131 0.000 0.902 383 S HN 0.531 nan 8.310 nan 0.000 0.566 384 Y N 0.550 120.870 120.300 0.034 0.000 2.314 384 Y HA 0.519 5.066 4.550 -0.006 0.000 0.294 384 Y C 1.457 177.381 175.900 0.040 0.000 1.139 384 Y CA 0.504 58.624 58.100 0.034 0.000 1.162 384 Y CB -0.802 37.676 38.460 0.031 0.000 1.121 384 Y HN 0.935 nan 8.280 nan 0.000 0.529 391 E N 1.724 121.905 120.200 -0.032 0.000 2.415 391 E HA 0.308 4.655 4.350 -0.006 0.000 0.262 391 E C -2.084 174.514 176.600 -0.003 0.000 1.038 391 E CA -1.369 55.032 56.400 0.001 0.000 0.921 391 E CB 0.687 30.402 29.700 0.024 0.000 0.950 391 E HN 0.422 nan 8.360 nan 0.000 0.438 392 P HA 0.110 nan 4.420 nan 0.000 0.279 392 P C -0.176 177.182 177.300 0.097 0.000 1.239 392 P CA -0.339 62.820 63.100 0.098 0.000 0.789 392 P CB 0.664 32.561 31.700 0.329 0.000 0.933 393 E N 2.006 122.222 120.200 0.027 0.000 2.438 393 E HA 0.032 4.378 4.350 -0.006 0.000 0.261 393 E C -0.005 176.751 176.600 0.261 0.000 1.103 393 E CA 0.466 56.920 56.400 0.090 0.000 0.959 393 E CB 0.498 30.141 29.700 -0.095 0.000 0.958 393 E HN 0.378 nan 8.360 nan 0.000 0.447 394 K N -0.090 120.497 120.400 0.313 0.000 2.166 394 K HA 0.635 4.952 4.320 -0.006 0.000 0.245 394 K C 0.271 177.071 176.600 0.333 0.000 0.967 394 K CA -0.406 56.033 56.287 0.253 0.000 0.863 394 K CB 1.704 34.267 32.500 0.105 0.000 1.107 394 K HN 0.719 nan 8.250 nan 0.000 0.436 395 G N 0.461 109.311 108.800 0.084 0.000 2.610 395 G HA2 -0.150 3.806 3.960 -0.006 0.000 0.304 395 G HA3 -0.150 3.806 3.960 -0.006 0.000 0.304 395 G C -1.720 173.273 174.900 0.156 0.000 1.309 395 G CA -0.982 44.112 45.100 -0.011 0.000 0.906 395 G HN 0.375 nan 8.290 nan 0.000 0.521 396 L N -0.060 121.208 121.223 0.075 0.000 2.295 396 L HA 0.826 5.162 4.340 -0.006 0.000 0.285 396 L C -0.882 175.931 176.870 -0.094 0.000 1.035 396 L CA -0.417 54.543 54.840 0.199 0.000 0.806 396 L CB 0.965 43.169 42.059 0.242 0.000 1.214 396 L HN 0.731 nan 8.230 nan 0.000 0.426 397 W N 3.237 124.632 121.300 0.159 0.000 2.929 397 W HA 0.612 5.268 4.660 -0.007 0.000 0.345 397 W C -0.352 176.219 176.519 0.087 0.000 1.151 397 W CA -0.476 56.945 57.345 0.127 0.000 1.111 397 W CB 1.110 30.668 29.460 0.163 0.000 1.449 397 W HN 0.491 nan 8.180 nan 0.000 0.572 398 E N 0.115 120.504 120.200 0.315 0.000 2.429 398 E HA 0.464 4.810 4.350 -0.006 0.000 0.276 398 E C -0.919 175.778 176.600 0.160 0.000 0.953 398 E CA -1.110 55.397 56.400 0.180 0.000 0.787 398 E CB 1.335 31.110 29.700 0.125 0.000 1.307 398 E HN 0.366 nan 8.360 nan 0.000 0.458 399 N N 0.257 118.997 118.700 0.068 0.000 2.648 399 N HA -0.143 4.594 4.740 -0.006 0.000 0.265 399 N C -1.295 174.213 175.510 -0.003 0.000 1.100 399 N CA 0.864 53.965 53.050 0.085 0.000 0.715 399 N CB -1.337 37.333 38.487 0.306 0.000 0.881 399 N HN 0.544 nan 8.380 nan 0.000 0.548 400 I N 0.010 120.405 120.570 -0.292 0.000 2.378 400 I HA 0.423 4.589 4.170 -0.006 0.000 0.291 400 I C 0.585 176.736 176.117 0.058 0.000 0.992 400 I CA -1.048 60.253 61.300 0.001 0.000 1.154 400 I CB 1.829 39.905 38.000 0.127 0.000 1.315 400 I HN -0.182 nan 8.210 nan 0.000 0.448 401 V N 5.832 125.918 119.914 0.285 0.000 2.713 401 V HA 0.313 4.429 4.120 -0.006 0.000 0.307 401 V C -1.068 175.158 176.094 0.219 0.000 1.052 401 V CA -0.703 61.770 62.300 0.287 0.000 0.967 401 V CB 1.966 33.982 31.823 0.322 0.000 1.019 401 V HN 0.516 nan 8.190 nan 0.000 0.459 402 Y N 4.051 124.292 120.300 -0.098 0.000 2.326 402 Y HA 0.617 5.163 4.550 -0.006 0.000 0.331 402 Y C -0.780 174.811 175.900 -0.516 0.000 0.962 402 Y CA -0.940 56.924 58.100 -0.394 0.000 1.167 402 Y CB 1.276 39.489 38.460 -0.413 0.000 1.148 402 Y HN 0.476 nan 8.280 nan 0.000 0.463 403 L N 6.204 126.685 121.223 -1.237 0.000 2.265 403 L HA 0.331 4.668 4.340 -0.006 0.000 0.289 403 L C -0.567 175.568 176.870 -1.225 0.000 1.033 403 L CA -0.652 53.527 54.840 -1.102 0.000 0.814 403 L CB 1.168 42.552 42.059 -1.125 0.000 1.203 403 L HN 0.624 nan 8.230 nan 0.000 0.423 404 D N 1.826 121.758 120.400 -0.779 0.000 2.225 404 D HA 0.234 4.870 4.640 -0.006 0.000 0.249 404 D C -1.174 174.912 176.300 -0.355 0.000 1.052 404 D CA 0.026 53.716 54.000 -0.517 0.000 0.909 404 D CB 0.904 41.559 40.800 -0.242 0.000 1.186 404 D HN 0.222 nan 8.370 nan 0.000 0.431 405 Y N 1.792 121.941 120.300 -0.251 0.000 2.330 405 Y HA 0.216 4.762 4.550 -0.006 0.000 0.336 405 Y C 0.429 176.217 175.900 -0.185 0.000 1.036 405 Y CA -0.945 57.032 58.100 -0.204 0.000 1.125 405 Y CB 1.334 39.679 38.460 -0.192 0.000 1.194 405 Y HN 0.204 nan 8.280 nan 0.000 0.469 406 K N 3.069 123.509 120.400 0.068 0.000 2.263 406 K HA 0.172 4.488 4.320 -0.006 0.000 0.282 406 K C -0.092 176.446 176.600 -0.105 0.000 1.089 406 K CA 0.084 56.346 56.287 -0.043 0.000 0.907 406 K CB 0.412 32.877 32.500 -0.058 0.000 1.148 406 K HN 0.859 nan 8.250 nan 0.000 0.470 407 S N 3.041 118.662 115.700 -0.133 0.000 3.682 407 S HA -0.152 4.314 4.470 -0.006 0.000 0.354 407 S C 0.839 175.295 174.600 -0.240 0.000 1.034 407 S CA 0.405 58.503 58.200 -0.171 0.000 1.084 407 S CB -1.272 61.835 63.200 -0.154 0.000 0.903 407 S HN 0.781 nan 8.310 nan 0.000 0.470 408 L N 0.967 121.986 121.223 -0.339 0.000 1.965 408 L HA -0.207 4.129 4.340 -0.006 0.000 0.226 408 L C 1.931 178.613 176.870 -0.313 0.000 1.083 408 L CA 2.457 57.008 54.840 -0.483 0.000 0.790 408 L CB -0.792 40.832 42.059 -0.726 0.000 0.898 408 L HN 0.576 nan 8.230 nan 0.000 0.439 409 Y N 0.178 120.328 120.300 -0.249 0.000 2.089 409 Y HA -0.074 4.473 4.550 -0.006 0.000 0.282 409 Y C -0.178 175.624 175.900 -0.164 0.000 1.139 409 Y CA 0.946 58.913 58.100 -0.222 0.000 1.123 409 Y CB -2.832 35.429 38.460 -0.333 0.000 0.980 409 Y HN 0.327 nan 8.280 nan 0.000 0.493 410 P HA -0.173 nan 4.420 nan 0.000 0.219 410 P C 1.852 179.060 177.300 -0.153 0.000 1.146 410 P CA 2.008 65.044 63.100 -0.106 0.000 0.808 410 P CB 0.031 31.631 31.700 -0.166 0.000 0.779 411 S N -0.245 115.352 115.700 -0.171 0.000 2.356 411 S HA -0.109 4.357 4.470 -0.006 0.000 0.223 411 S C 2.019 176.468 174.600 -0.253 0.000 1.032 411 S CA 0.873 58.937 58.200 -0.225 0.000 1.005 411 S CB -0.902 62.138 63.200 -0.266 0.000 0.867 411 S HN 0.004 nan 8.310 nan 0.000 0.449 412 I N 1.170 121.617 120.570 -0.205 0.000 2.315 412 I HA -0.122 4.044 4.170 -0.006 0.000 0.248 412 I C 2.173 178.165 176.117 -0.208 0.000 1.117 412 I CA 0.983 62.160 61.300 -0.204 0.000 1.404 412 I CB -0.339 37.651 38.000 -0.017 0.000 1.071 412 I HN 0.343 nan 8.210 nan 0.000 0.419 413 I N 0.818 121.315 120.570 -0.121 0.000 2.163 413 I HA -0.314 3.852 4.170 -0.006 0.000 0.243 413 I C 2.461 178.488 176.117 -0.149 0.000 1.085 413 I CA 1.769 63.011 61.300 -0.096 0.000 1.347 413 I CB -0.256 37.734 38.000 -0.017 0.000 1.044 413 I HN 0.170 nan 8.210 nan 0.000 0.408 414 I N 0.173 120.634 120.570 -0.182 0.000 2.163 414 I HA -0.244 3.922 4.170 -0.006 0.000 0.240 414 I C 2.579 178.557 176.117 -0.232 0.000 1.081 414 I CA 1.550 62.740 61.300 -0.185 0.000 1.353 414 I CB -0.791 37.095 38.000 -0.190 0.000 1.054 414 I HN 0.193 nan 8.210 nan 0.000 0.407 415 T N -0.622 113.735 114.554 -0.328 0.000 2.699 415 T HA -0.257 4.090 4.350 -0.006 0.000 0.268 415 T C 1.546 175.913 174.700 -0.554 0.000 1.036 415 T CA 1.818 63.643 62.100 -0.458 0.000 1.147 415 T CB -0.506 67.995 68.868 -0.613 0.000 0.862 415 T HN 0.469 nan 8.240 nan 0.000 0.446 416 H N 0.096 118.947 119.070 -0.365 0.000 2.539 416 H HA 0.289 4.841 4.556 -0.006 0.000 0.269 416 H C 0.766 175.956 175.328 -0.230 0.000 0.980 416 H CA -0.208 55.601 56.048 -0.398 0.000 1.152 416 H CB 0.101 29.318 29.762 -0.909 0.000 1.407 416 H HN 0.186 nan 8.280 nan 0.000 0.564 417 N N 0.547 119.177 118.700 -0.117 0.000 2.727 417 N HA -0.174 4.562 4.740 -0.006 0.000 0.251 417 N C -1.367 174.137 175.510 -0.010 0.000 1.040 417 N CA 0.222 53.246 53.050 -0.042 0.000 0.712 417 N CB -1.228 37.252 38.487 -0.011 0.000 0.912 417 N HN 0.053 nan 8.380 nan 0.000 0.545 418 V N 0.799 120.636 119.914 -0.128 0.000 2.389 418 V HA 0.569 4.685 4.120 -0.006 0.000 0.264 418 V C 0.693 176.823 176.094 0.060 0.000 1.049 418 V CA 0.173 62.309 62.300 -0.273 0.000 0.932 418 V CB 1.058 32.588 31.823 -0.488 0.000 1.011 418 V HN 0.449 nan 8.190 nan 0.000 0.475 419 S N 5.131 120.953 115.700 0.204 0.000 2.570 419 S HA 0.549 5.015 4.470 -0.006 0.000 0.270 419 S C -2.343 172.404 174.600 0.246 0.000 1.149 419 S CA -0.928 57.434 58.200 0.271 0.000 0.837 419 S CB 2.380 65.764 63.200 0.306 0.000 1.124 419 S HN 0.406 nan 8.310 nan 0.000 0.465 420 P HA -0.048 nan 4.420 nan 0.000 0.220 420 P C 0.564 177.960 177.300 0.161 0.000 1.148 420 P CA 0.947 64.142 63.100 0.158 0.000 0.803 420 P CB -0.038 31.797 31.700 0.226 0.000 0.782 421 D N -1.709 118.826 120.400 0.225 0.000 2.349 421 D HA -0.030 4.606 4.640 -0.006 0.000 0.224 421 D C 0.868 177.330 176.300 0.270 0.000 1.029 421 D CA 0.970 55.097 54.000 0.211 0.000 0.879 421 D CB -0.675 40.261 40.800 0.227 0.000 0.906 421 D HN 0.236 nan 8.370 nan 0.000 0.528 422 T N -2.716 111.981 114.554 0.238 0.000 3.043 422 T HA 0.191 4.538 4.350 -0.006 0.000 0.272 422 T C 0.788 175.535 174.700 0.078 0.000 0.990 422 T CA -0.568 61.639 62.100 0.178 0.000 0.897 422 T CB 0.092 69.061 68.868 0.169 0.000 1.111 422 T HN 0.062 nan 8.240 nan 0.000 0.529 423 L N 2.982 124.222 121.223 0.029 0.000 2.513 423 L HA 0.184 4.520 4.340 -0.006 0.000 0.272 423 L C -0.324 176.417 176.870 -0.215 0.000 1.187 423 L CA 0.119 54.825 54.840 -0.225 0.000 0.895 423 L CB -0.100 41.870 42.059 -0.149 0.000 1.147 423 L HN 0.360 nan 8.230 nan 0.000 0.483 424 N N 4.484 122.986 118.700 -0.331 0.000 2.700 424 N HA -0.220 4.516 4.740 -0.006 0.000 0.265 424 N C -0.356 175.078 175.510 -0.127 0.000 0.975 424 N CA 0.873 53.787 53.050 -0.226 0.000 0.800 424 N CB -0.668 37.718 38.487 -0.169 0.000 0.908 424 N HN 0.589 nan 8.380 nan 0.000 0.551 425 R N 0.902 121.348 120.500 -0.090 0.000 2.441 425 R HA 0.212 4.548 4.340 -0.006 0.000 0.284 425 R C 0.518 176.807 176.300 -0.018 0.000 1.070 425 R CA -0.410 55.683 56.100 -0.012 0.000 1.047 425 R CB 1.129 31.467 30.300 0.063 0.000 1.016 425 R HN 0.273 nan 8.270 nan 0.000 0.477 426 E N 0.260 120.466 120.200 0.009 0.000 2.338 426 E HA 0.143 4.490 4.350 -0.006 0.000 0.272 426 E C 0.663 177.286 176.600 0.038 0.000 1.029 426 E CA 0.266 56.672 56.400 0.009 0.000 0.872 426 E CB 0.843 30.551 29.700 0.013 0.000 1.015 426 E HN 0.859 nan 8.360 nan 0.000 0.417 427 G N 2.512 111.334 108.800 0.037 0.000 2.153 427 G HA2 -0.328 3.628 3.960 -0.006 0.000 0.252 427 G HA3 -0.328 3.628 3.960 -0.006 0.000 0.252 427 G C 0.303 175.256 174.900 0.089 0.000 0.994 427 G CA 0.099 45.235 45.100 0.061 0.000 0.698 427 G HN 0.668 nan 8.290 nan 0.000 0.521 428 c N 0.807 119.465 118.600 0.097 0.000 2.648 428 c HA 0.568 5.134 4.570 -0.006 0.000 0.415 428 c C 2.014 176.226 174.090 0.204 0.000 1.366 428 c CA -0.275 56.140 56.329 0.144 0.000 1.756 428 c CB 0.160 42.753 42.510 0.139 0.000 2.549 428 c HN 0.485 nan 8.230 nan 0.000 0.597 429 R N 2.430 123.017 120.500 0.144 0.000 2.173 429 R HA 0.175 4.511 4.340 -0.006 0.000 0.208 429 R C 0.519 176.836 176.300 0.027 0.000 1.035 429 R CA 0.601 56.758 56.100 0.096 0.000 1.004 429 R CB -0.216 30.118 30.300 0.057 0.000 0.917 429 R HN 0.848 nan 8.270 nan 0.000 0.462 430 E N 0.098 120.316 120.200 0.030 0.000 2.263 430 E HA 0.343 4.689 4.350 -0.006 0.000 0.268 430 E C -1.587 175.014 176.600 0.002 0.000 0.884 430 E CA -0.773 55.564 56.400 -0.105 0.000 0.766 430 E CB 1.386 31.048 29.700 -0.063 0.000 1.196 430 E HN -0.014 nan 8.360 nan 0.000 0.416 431 Y N 0.531 120.853 120.300 0.037 0.000 2.624 431 Y HA 0.551 5.097 4.550 -0.006 0.000 0.334 431 Y C -1.362 174.612 175.900 0.122 0.000 1.155 431 Y CA -1.369 56.772 58.100 0.069 0.000 1.046 431 Y CB 0.851 39.339 38.460 0.045 0.000 1.316 431 Y HN 0.206 nan 8.280 nan 0.000 0.457 432 D N 0.751 121.413 120.400 0.436 0.000 2.268 432 D HA 0.648 5.284 4.640 -0.006 0.000 0.249 432 D C -1.045 175.560 176.300 0.507 0.000 1.008 432 D CA -0.442 53.821 54.000 0.438 0.000 0.939 432 D CB 2.467 43.552 40.800 0.476 0.000 1.170 432 D HN 0.488 nan 8.370 nan 0.000 0.468 433 V N 1.001 121.140 119.914 0.374 0.000 2.448 433 V HA 0.575 4.692 4.120 -0.006 0.000 0.295 433 V C 0.091 176.080 176.094 -0.174 0.000 1.025 433 V CA -1.139 61.261 62.300 0.167 0.000 0.859 433 V CB 1.456 33.329 31.823 0.083 0.000 0.988 433 V HN 0.698 nan 8.190 nan 0.000 0.431 434 A N 7.039 129.673 122.820 -0.311 0.000 2.451 434 A HA 0.517 4.833 4.320 -0.006 0.000 0.266 434 A C -1.292 175.879 177.584 -0.688 0.000 1.119 434 A CA -0.786 50.688 52.037 -0.939 0.000 0.786 434 A CB -0.119 18.691 19.000 -0.316 0.000 1.061 434 A HN 0.716 nan 8.150 nan 0.000 0.503 435 P HA -0.296 nan 4.420 nan 0.000 0.241 435 P C 1.073 178.183 177.300 -0.317 0.000 0.841 435 P CA 2.038 64.823 63.100 -0.526 0.000 1.115 435 P CB 0.027 31.405 31.700 -0.537 0.000 0.725 436 Q N -1.735 117.915 119.800 -0.249 0.000 2.378 436 Q HA 0.027 4.363 4.340 -0.006 0.000 0.205 436 Q C 1.372 177.264 176.000 -0.181 0.000 0.954 436 Q CA 0.471 56.169 55.803 -0.176 0.000 0.901 436 Q CB -0.223 28.439 28.738 -0.126 0.000 0.981 436 Q HN 0.075 nan 8.270 nan 0.000 0.483 437 V N 0.784 120.568 119.914 -0.216 0.000 3.331 437 V HA 0.132 4.248 4.120 -0.006 0.000 0.332 437 V C 1.239 177.080 176.094 -0.421 0.000 1.341 437 V CA 0.653 62.796 62.300 -0.263 0.000 1.218 437 V CB -0.342 31.408 31.823 -0.123 0.000 1.152 437 V HN 0.555 nan 8.190 nan 0.000 0.445 438 G N 0.784 109.400 108.800 -0.305 0.000 2.405 438 G HA2 -0.314 3.642 3.960 -0.006 0.000 0.330 438 G HA3 -0.314 3.642 3.960 -0.006 0.000 0.330 438 G C 0.417 175.172 174.900 -0.241 0.000 0.950 438 G CA 0.835 45.778 45.100 -0.261 0.000 0.735 438 G HN 0.620 nan 8.290 nan 0.000 0.516 439 H N 0.125 119.117 119.070 -0.129 0.000 2.928 439 H HA 0.229 4.781 4.556 -0.006 0.000 0.338 439 H C 1.025 176.191 175.328 -0.269 0.000 1.047 439 H CA 0.241 56.157 56.048 -0.220 0.000 1.435 439 H CB 0.456 30.109 29.762 -0.182 0.000 1.428 439 H HN 0.320 nan 8.280 nan 0.000 0.590 440 R N 3.030 123.352 120.500 -0.297 0.000 2.294 440 R HA 0.281 4.617 4.340 -0.006 0.000 0.319 440 R C -0.699 175.337 176.300 -0.439 0.000 0.984 440 R CA -0.500 55.445 56.100 -0.259 0.000 0.861 440 R CB 0.761 30.802 30.300 -0.431 0.000 1.104 440 R HN 0.311 nan 8.270 nan 0.000 0.451 441 F N 1.730 121.768 119.950 0.148 0.000 2.426 441 F HA 0.248 4.771 4.527 -0.006 0.000 0.348 441 F C 0.562 176.425 175.800 0.106 0.000 1.124 441 F CA -0.828 57.242 58.000 0.117 0.000 1.008 441 F CB 1.197 40.292 39.000 0.157 0.000 1.139 441 F HN 0.437 nan 8.300 nan 0.000 0.452 442 c N 4.133 122.798 118.600 0.109 0.000 2.653 442 c HA 0.157 4.723 4.570 -0.006 0.000 0.421 442 c C 1.184 175.212 174.090 -0.103 0.000 1.334 442 c CA -0.243 56.090 56.329 0.006 0.000 1.885 442 c CB -0.384 42.047 42.510 -0.131 0.000 2.645 442 c HN 0.883 nan 8.230 nan 0.000 0.601 443 K N 2.582 122.936 120.400 -0.076 0.000 2.537 443 K HA 0.100 4.417 4.320 -0.006 0.000 0.206 443 K C 0.446 176.955 176.600 -0.152 0.000 1.041 443 K CA -0.125 56.094 56.287 -0.113 0.000 1.090 443 K CB 0.287 32.776 32.500 -0.017 0.000 0.833 443 K HN 0.644 nan 8.250 nan 0.000 0.493 444 D N 0.915 121.170 120.400 -0.242 0.000 2.371 444 D HA -0.022 4.614 4.640 -0.006 0.000 0.221 444 D C 0.078 176.401 176.300 0.038 0.000 0.986 444 D CA 0.873 54.830 54.000 -0.071 0.000 0.899 444 D CB 0.136 40.968 40.800 0.054 0.000 0.902 444 D HN 0.180 nan 8.370 nan 0.000 0.530 445 F N -2.358 117.629 119.950 0.062 0.000 2.744 445 F HA 0.475 4.998 4.527 -0.006 0.000 0.311 445 F C -3.123 172.713 175.800 0.061 0.000 1.144 445 F CA -2.703 55.328 58.000 0.053 0.000 0.938 445 F CB 0.142 39.173 39.000 0.052 0.000 1.292 445 F HN -0.401 nan 8.300 nan 0.000 0.444 446 P HA 0.336 nan 4.420 nan 0.000 0.268 446 P C -0.012 177.481 177.300 0.322 0.000 1.205 446 P CA 0.182 63.406 63.100 0.207 0.000 0.771 446 P CB 0.785 32.573 31.700 0.147 0.000 0.858 447 G N 1.748 110.673 108.800 0.207 0.000 2.444 447 G HA2 0.138 4.094 3.960 -0.006 0.000 0.268 447 G HA3 0.138 4.094 3.960 -0.006 0.000 0.268 447 G C 0.393 175.442 174.900 0.249 0.000 1.203 447 G CA -0.420 44.842 45.100 0.270 0.000 0.835 447 G HN 0.403 nan 8.290 nan 0.000 0.543 448 F N 2.636 122.672 119.950 0.144 0.000 2.024 448 F HA -0.220 4.304 4.527 -0.006 0.000 0.296 448 F C 2.309 178.127 175.800 0.030 0.000 1.137 448 F CA 1.841 59.880 58.000 0.065 0.000 1.200 448 F CB -0.338 38.689 39.000 0.045 0.000 0.954 448 F HN 0.315 nan 8.300 nan 0.000 0.497 449 I N 0.471 120.969 120.570 -0.119 0.000 2.127 449 I HA -0.215 3.952 4.170 -0.006 0.000 0.241 449 I C -0.616 175.424 176.117 -0.130 0.000 1.075 449 I CA 1.832 63.018 61.300 -0.189 0.000 1.334 449 I CB -1.942 36.125 38.000 0.111 0.000 1.040 449 I HN 0.110 nan 8.210 nan 0.000 0.405 450 P HA -0.178 nan 4.420 nan 0.000 0.216 450 P C 1.904 179.139 177.300 -0.109 0.000 1.157 450 P CA 1.961 65.020 63.100 -0.068 0.000 0.880 450 P CB -0.036 31.656 31.700 -0.013 0.000 0.791 451 S N -0.766 114.881 115.700 -0.087 0.000 2.359 451 S HA -0.139 4.327 4.470 -0.006 0.000 0.224 451 S C 1.864 176.389 174.600 -0.125 0.000 1.035 451 S CA 1.213 59.362 58.200 -0.085 0.000 1.018 451 S CB -1.215 61.957 63.200 -0.046 0.000 0.876 451 S HN 0.116 nan 8.310 nan 0.000 0.448 452 L N 0.912 122.023 121.223 -0.187 0.000 2.046 452 L HA -0.075 4.262 4.340 -0.006 0.000 0.208 452 L C 2.409 179.195 176.870 -0.140 0.000 1.077 452 L CA 1.029 55.788 54.840 -0.134 0.000 0.747 452 L CB -0.572 41.392 42.059 -0.158 0.000 0.896 452 L HN 0.279 nan 8.230 nan 0.000 0.432 453 L N -0.220 120.842 121.223 -0.268 0.000 2.046 453 L HA -0.144 4.193 4.340 -0.006 0.000 0.208 453 L C 2.584 179.295 176.870 -0.265 0.000 1.077 453 L CA 1.461 56.051 54.840 -0.416 0.000 0.747 453 L CB -0.816 40.939 42.059 -0.507 0.000 0.896 453 L HN 0.332 nan 8.230 nan 0.000 0.432 454 G N -0.623 108.062 108.800 -0.192 0.000 2.418 454 G HA2 -0.268 3.688 3.960 -0.006 0.000 0.217 454 G HA3 -0.268 3.688 3.960 -0.006 0.000 0.217 454 G C 1.127 175.956 174.900 -0.119 0.000 1.158 454 G CA 0.839 45.850 45.100 -0.148 0.000 0.771 454 G HN 0.340 nan 8.290 nan 0.000 0.545 455 D N 0.413 120.755 120.400 -0.097 0.000 2.144 455 D HA -0.042 4.594 4.640 -0.006 0.000 0.200 455 D C 2.634 178.897 176.300 -0.062 0.000 0.978 455 D CA 0.356 54.319 54.000 -0.062 0.000 0.833 455 D CB -0.128 40.653 40.800 -0.032 0.000 0.961 455 D HN 0.288 nan 8.370 nan 0.000 0.470 456 L N 0.423 121.592 121.223 -0.090 0.000 1.994 456 L HA -0.147 4.190 4.340 -0.006 0.000 0.208 456 L C 2.637 179.433 176.870 -0.123 0.000 1.071 456 L CA 0.766 55.539 54.840 -0.111 0.000 0.745 456 L CB -0.388 41.548 42.059 -0.205 0.000 0.892 456 L HN 0.026 nan 8.230 nan 0.000 0.431 457 L N -0.089 121.045 121.223 -0.149 0.000 2.012 457 L HA -0.236 4.100 4.340 -0.006 0.000 0.210 457 L C 2.620 179.429 176.870 -0.101 0.000 1.073 457 L CA 1.806 56.565 54.840 -0.134 0.000 0.748 457 L CB -0.753 41.215 42.059 -0.151 0.000 0.891 457 L HN 0.456 nan 8.230 nan 0.000 0.431 458 E N -0.667 119.479 120.200 -0.090 0.000 2.347 458 E HA -0.191 4.155 4.350 -0.006 0.000 0.196 458 E C 1.791 178.356 176.600 -0.058 0.000 1.008 458 E CA 0.476 56.832 56.400 -0.072 0.000 0.852 458 E CB -0.126 29.535 29.700 -0.066 0.000 0.783 458 E HN 0.427 nan 8.360 nan 0.000 0.505 459 E N 1.871 122.037 120.200 -0.057 0.000 2.076 459 E HA -0.126 4.220 4.350 -0.006 0.000 0.190 459 E C 2.109 178.682 176.600 -0.045 0.000 0.979 459 E CA 0.530 56.906 56.400 -0.041 0.000 0.807 459 E CB -0.074 29.608 29.700 -0.031 0.000 0.761 459 E HN 0.256 nan 8.360 nan 0.000 0.454 460 R N 0.627 121.091 120.500 -0.059 0.000 2.091 460 R HA -0.160 4.177 4.340 -0.006 0.000 0.238 460 R C 2.253 178.520 176.300 -0.054 0.000 1.136 460 R CA 1.670 57.734 56.100 -0.060 0.000 0.959 460 R CB -0.024 30.230 30.300 -0.076 0.000 0.856 460 R HN 0.203 nan 8.270 nan 0.000 0.437 461 Q N -0.191 119.574 119.800 -0.058 0.000 2.224 461 Q HA -0.135 4.201 4.340 -0.006 0.000 0.203 461 Q C 1.843 177.817 176.000 -0.043 0.000 0.970 461 Q CA 1.390 57.161 55.803 -0.053 0.000 0.865 461 Q CB 0.159 28.862 28.738 -0.059 0.000 0.922 461 Q HN 0.351 nan 8.270 nan 0.000 0.445 462 K N -0.230 120.147 120.400 -0.039 0.000 2.167 462 K HA -0.045 4.271 4.320 -0.006 0.000 0.203 462 K C 1.958 178.542 176.600 -0.026 0.000 1.052 462 K CA 0.839 57.107 56.287 -0.031 0.000 0.956 462 K CB 0.211 32.695 32.500 -0.026 0.000 0.735 462 K HN 0.006 nan 8.250 nan 0.000 0.451 463 V N 1.875 121.773 119.914 -0.027 0.000 2.548 463 V HA -0.195 3.921 4.120 -0.006 0.000 0.249 463 V C 1.985 178.063 176.094 -0.027 0.000 1.055 463 V CA 1.554 63.841 62.300 -0.023 0.000 1.065 463 V CB -0.348 31.462 31.823 -0.022 0.000 0.681 463 V HN 0.251 nan 8.190 nan 0.000 0.462 464 K N 0.237 120.616 120.400 -0.035 0.000 2.057 464 K HA -0.145 4.171 4.320 -0.006 0.000 0.206 464 K C 2.259 178.840 176.600 -0.033 0.000 1.050 464 K CA 1.245 57.509 56.287 -0.038 0.000 0.935 464 K CB -0.180 32.293 32.500 -0.044 0.000 0.715 464 K HN 0.425 nan 8.250 nan 0.000 0.439 465 K N 1.081 121.462 120.400 -0.031 0.000 2.063 465 K HA -0.187 4.129 4.320 -0.006 0.000 0.208 465 K C 2.161 178.748 176.600 -0.022 0.000 1.048 465 K CA 1.327 57.598 56.287 -0.027 0.000 0.928 465 K CB -0.070 32.414 32.500 -0.026 0.000 0.713 465 K HN 0.055 nan 8.250 nan 0.000 0.442 466 K N 1.111 121.499 120.400 -0.020 0.000 2.097 466 K HA -0.103 4.213 4.320 -0.006 0.000 0.206 466 K C 2.171 178.762 176.600 -0.014 0.000 1.049 466 K CA 1.127 57.405 56.287 -0.015 0.000 0.933 466 K CB 0.009 32.503 32.500 -0.011 0.000 0.717 466 K HN 0.115 nan 8.250 nan 0.000 0.442 467 M N 0.530 120.118 119.600 -0.019 0.000 2.254 467 M HA -0.120 4.356 4.480 -0.006 0.000 0.265 467 M C 1.068 177.354 176.300 -0.022 0.000 1.066 467 M CA 1.585 56.872 55.300 -0.020 0.000 1.123 467 M CB 0.158 32.741 32.600 -0.029 0.000 1.388 467 M HN -0.009 nan 8.290 nan 0.000 0.425 468 K N -0.249 120.137 120.400 -0.024 0.000 2.459 468 K HA 0.113 4.429 4.320 -0.006 0.000 0.193 468 K C 1.329 177.918 176.600 -0.019 0.000 1.030 468 K CA 0.611 56.884 56.287 -0.024 0.000 1.026 468 K CB 0.203 32.687 32.500 -0.027 0.000 0.809 468 K HN 0.373 nan 8.250 nan 0.000 0.504 469 A N 0.704 123.514 122.820 -0.016 0.000 2.324 469 A HA 0.048 4.364 4.320 -0.006 0.000 0.220 469 A C 0.897 178.475 177.584 -0.010 0.000 1.209 469 A CA 0.020 52.049 52.037 -0.013 0.000 0.918 469 A CB 0.438 19.430 19.000 -0.013 0.000 0.959 469 A HN 0.134 nan 8.150 nan 0.000 0.507 470 T N -1.300 113.249 114.554 -0.009 0.000 2.904 470 T HA 0.368 4.714 4.350 -0.006 0.000 0.290 470 T C 0.594 175.291 174.700 -0.004 0.000 1.018 470 T CA 0.323 62.421 62.100 -0.005 0.000 1.075 470 T CB 1.330 70.197 68.868 -0.002 0.000 0.986 470 T HN 0.135 nan 8.240 nan 0.000 0.523 471 V N 2.663 122.576 119.914 -0.002 0.000 3.645 471 V HA 0.248 4.365 4.120 -0.006 0.000 0.275 471 V C 0.564 176.659 176.094 0.002 0.000 1.356 471 V CA 0.071 62.370 62.300 -0.001 0.000 1.051 471 V CB 0.315 32.137 31.823 -0.002 0.000 0.828 471 V HN 0.904 nan 8.190 nan 0.000 0.441 472 D N 1.324 121.727 120.400 0.005 0.000 2.295 472 D HA 0.158 4.794 4.640 -0.006 0.000 0.248 472 D C -1.312 174.995 176.300 0.012 0.000 1.154 472 D CA -1.657 52.349 54.000 0.009 0.000 0.857 472 D CB 2.073 42.880 40.800 0.011 0.000 1.117 472 D HN 0.155 nan 8.370 nan 0.000 0.468 473 P HA -0.185 nan 4.420 nan 0.000 0.217 473 P C 1.780 179.096 177.300 0.026 0.000 1.151 473 P CA 1.045 64.154 63.100 0.016 0.000 0.849 473 P CB 0.450 32.159 31.700 0.015 0.000 0.787 474 I N -0.052 120.535 120.570 0.029 0.000 2.286 474 I HA -0.156 4.010 4.170 -0.006 0.000 0.245 474 I C 2.866 179.009 176.117 0.044 0.000 1.104 474 I CA 1.314 62.638 61.300 0.039 0.000 1.397 474 I CB -0.671 37.350 38.000 0.035 0.000 1.072 474 I HN 0.015 nan 8.210 nan 0.000 0.417 475 E N 1.519 121.738 120.200 0.032 0.000 2.107 475 E HA -0.264 4.082 4.350 -0.006 0.000 0.191 475 E C 2.335 178.953 176.600 0.030 0.000 0.982 475 E CA 0.871 57.290 56.400 0.032 0.000 0.809 475 E CB 0.049 29.762 29.700 0.021 0.000 0.756 475 E HN 0.265 nan 8.360 nan 0.000 0.459 476 R N 1.072 121.584 120.500 0.021 0.000 2.105 476 R HA -0.165 4.171 4.340 -0.006 0.000 0.239 476 R C 2.400 178.707 176.300 0.012 0.000 1.135 476 R CA 1.865 57.969 56.100 0.008 0.000 0.967 476 R CB -0.111 30.188 30.300 -0.001 0.000 0.861 476 R HN 0.002 nan 8.270 nan 0.000 0.442 477 K N 0.066 120.491 120.400 0.041 0.000 2.062 477 K HA -0.135 4.181 4.320 -0.006 0.000 0.205 477 K C 2.004 178.699 176.600 0.159 0.000 1.051 477 K CA 1.201 57.534 56.287 0.078 0.000 0.941 477 K CB -0.143 32.434 32.500 0.128 0.000 0.719 477 K HN 0.198 nan 8.250 nan 0.000 0.440 478 L N 1.860 123.167 121.223 0.140 0.000 1.994 478 L HA -0.136 4.200 4.340 -0.006 0.000 0.208 478 L C 1.981 178.921 176.870 0.117 0.000 1.071 478 L CA 1.598 56.529 54.840 0.152 0.000 0.745 478 L CB -0.551 41.564 42.059 0.093 0.000 0.892 478 L HN 0.206 nan 8.230 nan 0.000 0.431 479 L N -0.421 120.837 121.223 0.059 0.000 2.131 479 L HA -0.205 4.132 4.340 -0.006 0.000 0.210 479 L C 2.251 179.122 176.870 0.003 0.000 1.092 479 L CA 1.456 56.312 54.840 0.027 0.000 0.759 479 L CB -0.725 41.339 42.059 0.008 0.000 0.903 479 L HN 0.397 nan 8.230 nan 0.000 0.435 480 D N -0.682 119.702 120.400 -0.026 0.000 2.097 480 D HA -0.214 4.422 4.640 -0.006 0.000 0.197 480 D C 2.088 178.295 176.300 -0.155 0.000 0.984 480 D CA 1.473 55.399 54.000 -0.122 0.000 0.826 480 D CB -0.050 40.625 40.800 -0.208 0.000 0.973 480 D HN 0.265 nan 8.370 nan 0.000 0.460 481 Y N 0.303 120.594 120.300 -0.015 0.000 2.200 481 Y HA -0.051 4.496 4.550 -0.006 0.000 0.290 481 Y C 2.623 178.509 175.900 -0.023 0.000 1.137 481 Y CA 1.332 59.421 58.100 -0.018 0.000 1.163 481 Y CB -0.229 38.224 38.460 -0.011 0.000 0.988 481 Y HN -0.117 nan 8.280 nan 0.000 0.518 482 R N 0.457 121.037 120.500 0.133 0.000 2.103 482 R HA -0.247 4.089 4.340 -0.006 0.000 0.242 482 R C 2.415 178.727 176.300 0.019 0.000 1.142 482 R CA 1.814 57.952 56.100 0.063 0.000 0.960 482 R CB -0.300 30.028 30.300 0.046 0.000 0.858 482 R HN 0.314 nan 8.270 nan 0.000 0.439 483 Q N 0.830 120.628 119.800 -0.003 0.000 2.119 483 Q HA -0.179 4.158 4.340 -0.006 0.000 0.201 483 Q C 1.839 177.814 176.000 -0.042 0.000 0.972 483 Q CA 1.653 57.436 55.803 -0.033 0.000 0.847 483 Q CB -0.024 28.684 28.738 -0.049 0.000 0.903 483 Q HN 0.422 nan 8.270 nan 0.000 0.433 484 R N -0.251 120.226 120.500 -0.039 0.000 2.115 484 R HA 0.009 4.345 4.340 -0.006 0.000 0.226 484 R C 2.375 178.667 176.300 -0.014 0.000 1.100 484 R CA 0.932 57.010 56.100 -0.036 0.000 0.980 484 R CB -0.279 29.994 30.300 -0.045 0.000 0.875 484 R HN 0.278 nan 8.270 nan 0.000 0.445 485 A N 1.400 124.225 122.820 0.007 0.000 1.902 485 A HA -0.124 4.192 4.320 -0.006 0.000 0.217 485 A C 2.109 179.664 177.584 -0.047 0.000 1.181 485 A CA 1.115 53.149 52.037 -0.005 0.000 0.623 485 A CB -0.452 18.553 19.000 0.008 0.000 0.818 485 A HN 0.170 nan 8.150 nan 0.000 0.443 486 I N -0.501 120.034 120.570 -0.059 0.000 2.335 486 I HA -0.274 3.892 4.170 -0.006 0.000 0.251 486 I C 2.546 178.599 176.117 -0.108 0.000 1.129 486 I CA 1.777 63.017 61.300 -0.100 0.000 1.402 486 I CB -0.239 37.706 38.000 -0.092 0.000 1.069 486 I HN 0.408 nan 8.210 nan 0.000 0.424 487 K N 1.436 121.789 120.400 -0.079 0.000 2.025 487 K HA -0.167 4.149 4.320 -0.006 0.000 0.207 487 K C 2.166 178.731 176.600 -0.058 0.000 1.049 487 K CA 1.462 57.704 56.287 -0.074 0.000 0.933 487 K CB -0.044 32.420 32.500 -0.060 0.000 0.714 487 K HN 0.090 nan 8.250 nan 0.000 0.438 488 I N 1.473 122.019 120.570 -0.040 0.000 2.163 488 I HA -0.301 3.865 4.170 -0.006 0.000 0.243 488 I C 2.276 178.376 176.117 -0.027 0.000 1.085 488 I CA 0.842 62.130 61.300 -0.021 0.000 1.347 488 I CB -0.308 37.688 38.000 -0.007 0.000 1.044 488 I HN 0.209 nan 8.210 nan 0.000 0.408 489 L N 0.539 121.725 121.223 -0.061 0.000 1.994 489 L HA -0.149 4.187 4.340 -0.006 0.000 0.208 489 L C 2.561 179.429 176.870 -0.003 0.000 1.071 489 L CA 2.207 57.003 54.840 -0.074 0.000 0.745 489 L CB -1.022 40.925 42.059 -0.187 0.000 0.892 489 L HN 0.233 nan 8.230 nan 0.000 0.431 490 A N -0.455 122.307 122.820 -0.097 0.000 1.917 490 A HA -0.247 4.070 4.320 -0.006 0.000 0.219 490 A C 1.861 179.417 177.584 -0.047 0.000 1.182 490 A CA 2.065 53.998 52.037 -0.174 0.000 0.633 490 A CB -0.867 17.997 19.000 -0.227 0.000 0.819 490 A HN 0.641 nan 8.150 nan 0.000 0.448 491 N N 0.027 118.722 118.700 -0.007 0.000 2.501 491 N HA 0.051 4.787 4.740 -0.006 0.000 0.195 491 N C 0.825 176.406 175.510 0.119 0.000 1.213 491 N CA 0.756 53.833 53.050 0.046 0.000 0.864 491 N CB 0.151 38.650 38.487 0.021 0.000 0.999 491 N HN 0.420 nan 8.380 nan 0.000 0.454 492 S N -0.794 114.989 115.700 0.139 0.000 2.512 492 S HA 0.136 4.602 4.470 -0.006 0.000 0.216 492 S C 1.129 175.812 174.600 0.138 0.000 1.006 492 S CA -0.392 57.879 58.200 0.118 0.000 0.915 492 S CB 0.127 63.343 63.200 0.027 0.000 0.824 492 S HN 0.274 nan 8.310 nan 0.000 0.497 493 Y N 0.793 121.053 120.300 -0.067 0.000 2.128 493 Y HA -0.183 4.363 4.550 -0.006 0.000 0.284 493 Y C 2.212 178.060 175.900 -0.086 0.000 1.154 493 Y CA 1.084 59.093 58.100 -0.152 0.000 1.149 493 Y CB -0.880 37.426 38.460 -0.256 0.000 0.976 493 Y HN 0.368 nan 8.280 nan 0.000 0.505 494 Y N 0.198 120.538 120.300 0.065 0.000 2.081 494 Y HA -0.228 4.319 4.550 -0.006 0.000 0.280 494 Y C 2.559 178.514 175.900 0.092 0.000 1.163 494 Y CA 1.818 59.949 58.100 0.051 0.000 1.135 494 Y CB -0.908 37.580 38.460 0.046 0.000 0.970 494 Y HN 0.054 nan 8.280 nan 0.000 0.498 495 G N -1.410 107.449 108.800 0.097 0.000 2.432 495 G HA2 -0.355 3.601 3.960 -0.006 0.000 0.219 495 G HA3 -0.355 3.601 3.960 -0.006 0.000 0.219 495 G C 1.584 176.520 174.900 0.061 0.000 1.135 495 G CA 0.928 46.034 45.100 0.010 0.000 0.767 495 G HN 0.615 nan 8.290 nan 0.000 0.550 496 Y N 0.274 120.549 120.300 -0.041 0.000 2.145 496 Y HA -0.155 4.391 4.550 -0.006 0.000 0.286 496 Y C 2.509 178.503 175.900 0.157 0.000 1.145 496 Y CA 1.508 59.607 58.100 -0.002 0.000 1.148 496 Y CB -0.417 37.938 38.460 -0.174 0.000 0.981 496 Y HN 0.320 nan 8.280 nan 0.000 0.507 497 Y N -0.618 119.683 120.300 0.002 0.000 2.241 497 Y HA -0.301 4.246 4.550 -0.006 0.000 0.286 497 Y C 2.293 178.006 175.900 -0.313 0.000 1.166 497 Y CA 0.375 58.389 58.100 -0.143 0.000 1.203 497 Y CB -0.171 38.228 38.460 -0.102 0.000 0.977 497 Y HN 0.304 nan 8.280 nan 0.000 0.529 498 A N -1.658 121.148 122.820 -0.023 0.000 2.387 498 A HA 0.019 4.335 4.320 -0.006 0.000 0.234 498 A C -0.338 177.404 177.584 0.263 0.000 1.253 498 A CA -0.304 51.773 52.037 0.067 0.000 0.894 498 A CB -0.618 18.461 19.000 0.131 0.000 0.963 498 A HN 0.370 nan 8.150 nan 0.000 0.508 499 Y N 1.157 121.487 120.300 0.051 0.000 2.531 499 Y HA 0.383 4.930 4.550 -0.006 0.000 0.347 499 Y C 1.354 177.330 175.900 0.127 0.000 1.024 499 Y CA -0.930 57.196 58.100 0.044 0.000 1.306 499 Y CB 0.392 38.797 38.460 -0.092 0.000 1.149 499 Y HN 0.241 nan 8.280 nan 0.000 0.527 500 A N 4.839 127.489 122.820 -0.282 0.000 1.927 500 A HA -0.290 4.027 4.320 -0.006 0.000 0.220 500 A C 2.067 179.295 177.584 -0.594 0.000 1.185 500 A CA 2.138 53.901 52.037 -0.458 0.000 0.639 500 A CB -0.444 18.338 19.000 -0.363 0.000 0.820 500 A HN 0.844 nan 8.150 nan 0.000 0.451 501 N N 0.025 118.197 118.700 -0.881 0.000 2.383 501 N HA 0.171 4.908 4.740 -0.006 0.000 0.192 501 N C 0.257 175.609 175.510 -0.264 0.000 1.141 501 N CA 0.593 53.298 53.050 -0.574 0.000 0.851 501 N CB -0.160 37.991 38.487 -0.559 0.000 0.976 501 N HN 0.442 nan 8.380 nan 0.000 0.465 502 A N 0.684 123.399 122.820 -0.176 0.000 2.409 502 A HA 0.233 4.549 4.320 -0.006 0.000 0.262 502 A C 1.203 178.845 177.584 0.097 0.000 1.113 502 A CA -0.379 51.701 52.037 0.071 0.000 0.790 502 A CB 0.554 19.374 19.000 -0.301 0.000 1.046 502 A HN 0.289 nan 8.150 nan 0.000 0.496 503 R N 1.847 122.470 120.500 0.206 0.000 2.073 503 R HA -0.100 4.237 4.340 -0.006 0.000 0.234 503 R C 0.438 176.788 176.300 0.083 0.000 1.134 503 R CA 1.548 57.691 56.100 0.073 0.000 0.952 503 R CB 0.020 30.303 30.300 -0.028 0.000 0.850 503 R HN 0.888 nan 8.270 nan 0.000 0.433 504 W N 1.091 122.586 121.300 0.324 0.000 3.221 504 W HA 0.094 4.751 4.660 -0.006 0.000 0.436 504 W C -0.289 176.408 176.519 0.297 0.000 0.913 504 W CA -0.989 56.566 57.345 0.350 0.000 2.004 504 W CB -0.701 29.066 29.460 0.512 0.000 1.007 504 W HN 0.086 nan 8.180 nan 0.000 0.838 505 Y N 0.863 121.259 120.300 0.160 0.000 2.805 505 Y HA 0.006 4.553 4.550 -0.006 0.000 0.337 505 Y C 0.202 176.146 175.900 0.073 0.000 1.252 505 Y CA 0.904 59.032 58.100 0.048 0.000 1.515 505 Y CB 0.686 39.126 38.460 -0.032 0.000 1.305 505 Y HN 0.018 nan 8.280 nan 0.000 0.600 506 C N 8.715 127.672 119.300 -0.571 0.000 3.226 506 C HA 0.294 4.750 4.460 -0.006 0.000 0.365 506 C C 0.957 175.607 174.990 -0.566 0.000 1.027 506 C CA -0.847 57.896 59.018 -0.458 0.000 1.319 506 C CB -0.652 26.851 27.740 -0.396 0.000 1.718 506 C HN 1.146 nan 8.230 nan 0.000 0.554 507 R N 1.800 122.008 120.500 -0.486 0.000 2.115 507 R HA -0.085 4.251 4.340 -0.006 0.000 0.230 507 R C 1.435 177.631 176.300 -0.173 0.000 1.111 507 R CA 2.321 58.291 56.100 -0.218 0.000 0.976 507 R CB 0.181 30.519 30.300 0.064 0.000 0.870 507 R HN 0.787 nan 8.270 nan 0.000 0.445 508 E N -0.131 119.935 120.200 -0.225 0.000 2.150 508 E HA -0.141 4.206 4.350 -0.006 0.000 0.193 508 E C 1.968 178.468 176.600 -0.167 0.000 0.985 508 E CA 1.480 57.667 56.400 -0.355 0.000 0.814 508 E CB -0.233 29.035 29.700 -0.719 0.000 0.752 508 E HN 0.379 nan 8.360 nan 0.000 0.466 509 C N 0.420 119.588 119.300 -0.221 0.000 2.476 509 C HA 0.031 4.488 4.460 -0.006 0.000 0.278 509 C C 2.774 177.641 174.990 -0.205 0.000 1.274 509 C CA 0.572 59.428 59.018 -0.269 0.000 1.713 509 C CB -1.066 26.176 27.740 -0.831 0.000 2.039 509 C HN 0.528 nan 8.230 nan 0.000 0.484 510 A N 1.135 123.786 122.820 -0.283 0.000 1.851 510 A HA -0.246 4.070 4.320 -0.006 0.000 0.216 510 A C 1.995 179.419 177.584 -0.267 0.000 1.195 510 A CA 2.028 53.883 52.037 -0.303 0.000 0.622 510 A CB -0.785 17.896 19.000 -0.532 0.000 0.831 510 A HN 0.711 nan 8.150 nan 0.000 0.444 511 E N -0.105 119.907 120.200 -0.313 0.000 2.118 511 E HA -0.148 4.199 4.350 -0.006 0.000 0.195 511 E C 2.350 178.937 176.600 -0.021 0.000 0.992 511 E CA 1.408 57.698 56.400 -0.183 0.000 0.804 511 E CB -0.198 29.465 29.700 -0.063 0.000 0.741 511 E HN 0.606 nan 8.360 nan 0.000 0.458 512 S N 0.489 116.227 115.700 0.063 0.000 2.356 512 S HA -0.126 4.340 4.470 -0.006 0.000 0.223 512 S C 2.239 176.973 174.600 0.223 0.000 1.032 512 S CA 0.944 59.232 58.200 0.146 0.000 1.005 512 S CB -0.211 63.163 63.200 0.291 0.000 0.867 512 S HN 0.063 nan 8.310 nan 0.000 0.449 513 V N 1.994 122.015 119.914 0.178 0.000 2.469 513 V HA -0.194 3.923 4.120 -0.006 0.000 0.251 513 V C 2.435 178.578 176.094 0.081 0.000 1.064 513 V CA 2.067 64.472 62.300 0.174 0.000 1.066 513 V CB -1.270 30.626 31.823 0.123 0.000 0.667 513 V HN 0.537 nan 8.190 nan 0.000 0.461 514 T N 0.047 114.625 114.554 0.040 0.000 2.857 514 T HA -0.042 4.304 4.350 -0.006 0.000 0.266 514 T C 2.051 176.804 174.700 0.089 0.000 1.048 514 T CA 1.347 63.465 62.100 0.029 0.000 1.139 514 T CB -0.278 68.609 68.868 0.031 0.000 0.874 514 T HN 0.570 nan 8.240 nan 0.000 0.455 515 A N 0.869 123.719 122.820 0.051 0.000 1.898 515 A HA -0.053 4.264 4.320 -0.006 0.000 0.216 515 A C 2.166 179.749 177.584 -0.002 0.000 1.181 515 A CA 0.830 52.852 52.037 -0.026 0.000 0.620 515 A CB -0.861 18.055 19.000 -0.141 0.000 0.819 515 A HN 0.556 nan 8.150 nan 0.000 0.442 516 W N 0.309 121.608 121.300 -0.001 0.000 2.363 516 W HA -0.081 4.575 4.660 -0.006 0.000 0.296 516 W C 2.428 179.016 176.519 0.116 0.000 1.212 516 W CA 1.171 58.517 57.345 0.002 0.000 1.260 516 W CB -1.031 28.478 29.460 0.081 0.000 1.131 516 W HN 0.444 nan 8.180 nan 0.000 0.530 517 G N 0.498 109.539 108.800 0.402 0.000 2.440 517 G HA2 -0.279 3.677 3.960 -0.006 0.000 0.218 517 G HA3 -0.279 3.677 3.960 -0.006 0.000 0.218 517 G C 1.671 176.693 174.900 0.202 0.000 1.154 517 G CA 0.860 46.156 45.100 0.327 0.000 0.767 517 G HN 0.232 nan 8.290 nan 0.000 0.552 518 R N -0.201 120.382 120.500 0.138 0.000 2.148 518 R HA 0.039 4.375 4.340 -0.006 0.000 0.223 518 R C 2.560 178.882 176.300 0.036 0.000 1.088 518 R CA 0.994 57.137 56.100 0.071 0.000 0.985 518 R CB -0.294 30.026 30.300 0.034 0.000 0.880 518 R HN 0.490 nan 8.270 nan 0.000 0.451 519 Q N 0.340 120.140 119.800 -0.001 0.000 2.046 519 Q HA -0.169 4.168 4.340 -0.006 0.000 0.200 519 Q C 1.464 177.431 176.000 -0.055 0.000 0.975 519 Q CA 1.505 57.257 55.803 -0.085 0.000 0.836 519 Q CB -0.048 28.571 28.738 -0.197 0.000 0.896 519 Q HN 0.402 nan 8.270 nan 0.000 0.428 520 Y N 0.480 120.843 120.300 0.106 0.000 2.181 520 Y HA -0.203 4.344 4.550 -0.006 0.000 0.288 520 Y C 2.176 178.159 175.900 0.138 0.000 1.146 520 Y CA 1.178 59.337 58.100 0.097 0.000 1.164 520 Y CB 0.018 38.488 38.460 0.017 0.000 0.982 520 Y HN 0.148 nan 8.280 nan 0.000 0.515 521 I N -0.521 120.213 120.570 0.274 0.000 2.394 521 I HA -0.214 3.952 4.170 -0.006 0.000 0.251 521 I C 2.179 178.346 176.117 0.083 0.000 1.136 521 I CA 0.933 62.391 61.300 0.262 0.000 1.425 521 I CB -0.318 37.798 38.000 0.192 0.000 1.079 521 I HN 0.246 nan 8.210 nan 0.000 0.425 522 E N 0.842 121.068 120.200 0.045 0.000 2.031 522 E HA -0.204 4.142 4.350 -0.006 0.000 0.193 522 E C 2.387 178.982 176.600 -0.007 0.000 0.994 522 E CA 2.241 58.630 56.400 -0.018 0.000 0.800 522 E CB -0.491 29.195 29.700 -0.023 0.000 0.752 522 E HN 0.549 nan 8.360 nan 0.000 0.447 523 T N -1.595 112.984 114.554 0.042 0.000 2.904 523 T HA -0.066 4.280 4.350 -0.006 0.000 0.267 523 T C 1.991 176.751 174.700 0.099 0.000 1.059 523 T CA 1.704 63.841 62.100 0.062 0.000 1.137 523 T CB -0.424 68.488 68.868 0.073 0.000 0.879 523 T HN -0.044 nan 8.240 nan 0.000 0.467 524 T N 2.031 116.668 114.554 0.139 0.000 2.737 524 T HA 0.119 4.465 4.350 -0.006 0.000 0.265 524 T C 1.944 176.692 174.700 0.080 0.000 1.038 524 T CA 1.425 63.639 62.100 0.191 0.000 1.144 524 T CB -0.413 68.609 68.868 0.257 0.000 0.866 524 T HN 0.332 nan 8.240 nan 0.000 0.434 525 M N 0.411 119.917 119.600 -0.156 0.000 2.460 525 M HA 0.007 4.484 4.480 -0.006 0.000 0.263 525 M C 2.404 178.583 176.300 -0.202 0.000 1.071 525 M CA 1.032 56.089 55.300 -0.405 0.000 1.096 525 M CB -0.154 32.096 32.600 -0.584 0.000 1.408 525 M HN 0.078 nan 8.290 nan 0.000 0.463 526 R N 0.155 120.612 120.500 -0.072 0.000 2.127 526 R HA -0.072 4.265 4.340 -0.006 0.000 0.217 526 R C 1.824 178.156 176.300 0.054 0.000 1.074 526 R CA 0.828 56.919 56.100 -0.015 0.000 0.991 526 R CB 0.206 30.511 30.300 0.009 0.000 0.895 526 R HN 0.248 nan 8.270 nan 0.000 0.450 527 E N 1.032 121.308 120.200 0.127 0.000 2.017 527 E HA -0.229 4.117 4.350 -0.006 0.000 0.193 527 E C 1.979 178.712 176.600 0.222 0.000 0.997 527 E CA 1.183 57.744 56.400 0.269 0.000 0.804 527 E CB -0.344 29.619 29.700 0.439 0.000 0.757 527 E HN 0.386 nan 8.360 nan 0.000 0.448 528 I N 1.159 121.691 120.570 -0.064 0.000 2.335 528 I HA -0.286 3.880 4.170 -0.006 0.000 0.251 528 I C 2.048 178.131 176.117 -0.058 0.000 1.129 528 I CA 1.362 62.358 61.300 -0.507 0.000 1.402 528 I CB 0.095 37.321 38.000 -1.289 0.000 1.069 528 I HN 0.115 nan 8.210 nan 0.000 0.424 529 E N 0.176 120.371 120.200 -0.008 0.000 2.060 529 E HA -0.176 4.170 4.350 -0.006 0.000 0.189 529 E C 1.863 178.523 176.600 0.101 0.000 0.974 529 E CA 1.046 57.483 56.400 0.061 0.000 0.808 529 E CB 0.027 29.729 29.700 0.004 0.000 0.768 529 E HN 0.580 nan 8.360 nan 0.000 0.453 530 E N 0.316 120.576 120.200 0.100 0.000 2.371 530 E HA -0.045 4.301 4.350 -0.006 0.000 0.194 530 E C 1.300 177.976 176.600 0.125 0.000 1.012 530 E CA 0.568 57.027 56.400 0.098 0.000 0.860 530 E CB 0.259 30.009 29.700 0.083 0.000 0.811 530 E HN 0.052 nan 8.360 nan 0.000 0.502 531 K N -0.822 119.708 120.400 0.217 0.000 2.450 531 K HA 0.164 4.481 4.320 -0.006 0.000 0.206 531 K C 0.308 177.012 176.600 0.175 0.000 1.148 531 K CA 0.006 56.417 56.287 0.206 0.000 1.014 531 K CB 0.749 33.421 32.500 0.288 0.000 0.966 531 K HN -0.021 nan 8.250 nan 0.000 0.566 532 F N 0.020 120.017 119.950 0.080 0.000 2.798 532 F HA 0.260 4.783 4.527 -0.007 0.000 0.328 532 F C 1.111 177.031 175.800 0.200 0.000 1.098 532 F CA -0.108 57.979 58.000 0.144 0.000 1.172 532 F CB 1.403 40.511 39.000 0.179 0.000 1.072 532 F HN 0.106 nan 8.300 nan 0.000 0.555 533 G N 0.457 109.417 108.800 0.266 0.000 2.153 533 G HA2 -0.325 3.631 3.960 -0.006 0.000 0.252 533 G HA3 -0.325 3.631 3.960 -0.006 0.000 0.252 533 G C 0.236 175.212 174.900 0.128 0.000 0.994 533 G CA -0.086 45.103 45.100 0.149 0.000 0.698 533 G HN 0.175 nan 8.290 nan 0.000 0.521 534 F N 0.002 119.972 119.950 0.033 0.000 2.368 534 F HA 0.671 5.193 4.527 -0.007 0.000 0.308 534 F C 0.946 176.730 175.800 -0.027 0.000 1.198 534 F CA -0.074 57.927 58.000 0.002 0.000 1.130 534 F CB 1.029 39.998 39.000 -0.052 0.000 1.300 534 F HN -0.005 nan 8.300 nan 0.000 0.537 535 K N 1.075 121.566 120.400 0.151 0.000 2.613 535 K HA 0.479 4.795 4.320 -0.006 0.000 0.248 535 K C -1.858 174.711 176.600 -0.051 0.000 0.959 535 K CA -0.469 55.823 56.287 0.008 0.000 0.855 535 K CB 1.315 33.789 32.500 -0.044 0.000 1.143 535 K HN 0.389 nan 8.250 nan 0.000 0.437 536 V N 6.399 126.254 119.914 -0.098 0.000 2.572 536 V HA 0.047 4.164 4.120 -0.006 0.000 0.291 536 V C 1.124 177.079 176.094 -0.232 0.000 1.039 536 V CA 0.155 62.369 62.300 -0.142 0.000 1.055 536 V CB 0.941 32.599 31.823 -0.274 0.000 0.969 536 V HN 0.822 nan 8.190 nan 0.000 0.482 537 L N 4.315 125.374 121.223 -0.272 0.000 2.537 537 L HA 0.374 4.710 4.340 -0.006 0.000 0.224 537 L C 0.035 176.654 176.870 -0.417 0.000 1.065 537 L CA 0.380 54.936 54.840 -0.473 0.000 0.860 537 L CB 0.265 41.882 42.059 -0.737 0.000 1.086 537 L HN 0.663 nan 8.230 nan 0.000 0.482 538 Y N -0.003 120.031 120.300 -0.443 0.000 2.521 538 Y HA 0.651 5.197 4.550 -0.006 0.000 0.332 538 Y C -1.596 174.266 175.900 -0.062 0.000 1.121 538 Y CA -1.077 56.835 58.100 -0.314 0.000 1.037 538 Y CB 1.438 39.546 38.460 -0.587 0.000 1.330 538 Y HN -0.174 nan 8.280 nan 0.000 0.452 539 A N 4.652 127.190 122.820 -0.470 0.000 2.449 539 A HA 0.649 4.965 4.320 -0.006 0.000 0.302 539 A C -1.638 175.754 177.584 -0.320 0.000 1.048 539 A CA -0.592 51.314 52.037 -0.218 0.000 0.708 539 A CB 1.677 20.564 19.000 -0.188 0.000 1.274 539 A HN 0.733 nan 8.150 nan 0.000 0.410 540 D N 0.268 120.653 120.400 -0.024 0.000 2.592 540 D HA 0.427 5.064 4.640 -0.006 0.000 0.259 540 D C 0.988 177.322 176.300 0.058 0.000 1.144 540 D CA -0.143 53.890 54.000 0.054 0.000 1.080 540 D CB 2.033 42.963 40.800 0.217 0.000 1.225 540 D HN 0.405 nan 8.370 nan 0.000 0.619 541 T N 0.011 114.607 114.554 0.071 0.000 2.881 541 T HA -0.106 4.240 4.350 -0.006 0.000 0.270 541 T C 0.443 175.153 174.700 0.017 0.000 1.068 541 T CA 1.287 63.418 62.100 0.053 0.000 1.131 541 T CB 0.074 68.980 68.868 0.064 0.000 0.871 541 T HN 0.296 nan 8.240 nan 0.000 0.479 542 D N -0.223 120.205 120.400 0.047 0.000 3.161 542 D HA 0.292 4.928 4.640 -0.006 0.000 0.287 542 D C 1.181 177.569 176.300 0.146 0.000 1.343 542 D CA 0.560 54.601 54.000 0.068 0.000 1.070 542 D CB -0.281 40.520 40.800 0.001 0.000 1.188 542 D HN 0.363 nan 8.370 nan 0.000 0.409 543 G N -0.817 107.987 108.800 0.007 0.000 2.753 543 G HA2 0.586 4.542 3.960 -0.006 0.000 0.285 543 G HA3 0.586 4.542 3.960 -0.006 0.000 0.285 543 G C -1.120 173.656 174.900 -0.206 0.000 1.344 543 G CA -0.638 44.228 45.100 -0.390 0.000 1.050 543 G HN 0.190 nan 8.290 nan 0.000 0.532 544 F N -3.040 116.505 119.950 -0.676 0.000 2.678 544 F HA 0.714 5.237 4.527 -0.006 0.000 0.308 544 F C -1.895 173.685 175.800 -0.366 0.000 1.118 544 F CA -2.090 55.710 58.000 -0.334 0.000 0.959 544 F CB 1.081 39.943 39.000 -0.230 0.000 1.305 544 F HN 0.325 nan 8.300 nan 0.000 0.443 545 F N 2.036 122.106 119.950 0.199 0.000 2.404 545 F HA 0.841 5.364 4.527 -0.007 0.000 0.339 545 F C 0.475 176.311 175.800 0.060 0.000 1.105 545 F CA -0.176 57.853 58.000 0.048 0.000 1.087 545 F CB 1.604 40.482 39.000 -0.202 0.000 1.143 545 F HN 0.952 nan 8.300 nan 0.000 0.491 546 A N 1.596 124.581 122.820 0.276 0.000 2.602 546 A HA 0.836 5.153 4.320 -0.006 0.000 0.290 546 A C -0.792 177.004 177.584 0.354 0.000 1.114 546 A CA -0.525 51.678 52.037 0.277 0.000 0.683 546 A CB 2.029 21.247 19.000 0.364 0.000 1.281 546 A HN 0.685 nan 8.150 nan 0.000 0.416 547 T N -0.638 114.126 114.554 0.349 0.000 2.718 547 T HA 0.558 4.905 4.350 -0.006 0.000 0.306 547 T C -1.878 172.715 174.700 -0.178 0.000 1.485 547 T CA -0.372 61.832 62.100 0.173 0.000 0.997 547 T CB 0.768 69.730 68.868 0.157 0.000 1.504 547 T HN 0.721 nan 8.240 nan 0.000 0.497 548 I N 4.020 124.368 120.570 -0.369 0.000 2.354 548 I HA 0.355 4.521 4.170 -0.006 0.000 0.286 548 I C -1.992 174.078 176.117 -0.078 0.000 1.007 548 I CA -2.358 58.712 61.300 -0.385 0.000 1.167 548 I CB 2.100 39.779 38.000 -0.536 0.000 1.320 548 I HN 0.460 nan 8.210 nan 0.000 0.458 549 P HA -0.004 nan 4.420 nan 0.000 0.260 549 P C 0.692 178.034 177.300 0.069 0.000 1.185 549 P CA 0.621 63.801 63.100 0.133 0.000 0.763 549 P CB 0.665 32.484 31.700 0.197 0.000 0.776 550 G N 1.889 110.735 108.800 0.076 0.000 2.160 550 G HA2 -0.041 3.915 3.960 -0.006 0.000 0.244 550 G HA3 -0.041 3.915 3.960 -0.006 0.000 0.244 550 G C 0.196 175.117 174.900 0.035 0.000 1.022 550 G CA 0.017 45.145 45.100 0.047 0.000 0.741 550 G HN 0.909 nan 8.290 nan 0.000 0.508 551 A N -0.605 122.238 122.820 0.038 0.000 2.330 551 A HA 0.702 5.018 4.320 -0.006 0.000 0.329 551 A C 0.196 177.816 177.584 0.061 0.000 1.135 551 A CA 0.034 52.089 52.037 0.029 0.000 0.817 551 A CB 1.059 20.055 19.000 -0.007 0.000 1.269 551 A HN 0.382 nan 8.150 nan 0.000 0.469 552 D N 1.051 121.481 120.400 0.050 0.000 2.449 552 D HA 0.205 4.841 4.640 -0.006 0.000 0.236 552 D C 1.437 177.789 176.300 0.088 0.000 1.149 552 D CA 0.677 54.713 54.000 0.059 0.000 0.878 552 D CB 1.310 42.129 40.800 0.032 0.000 1.198 552 D HN 0.513 nan 8.370 nan 0.000 0.446 553 A N 4.554 127.439 122.820 0.110 0.000 1.917 553 A HA -0.206 4.111 4.320 -0.006 0.000 0.219 553 A C 1.845 179.396 177.584 -0.055 0.000 1.182 553 A CA 1.276 53.391 52.037 0.131 0.000 0.633 553 A CB -0.278 18.792 19.000 0.117 0.000 0.819 553 A HN 0.667 nan 8.150 nan 0.000 0.448 554 E N -0.504 119.659 120.200 -0.061 0.000 2.208 554 E HA -0.078 4.268 4.350 -0.006 0.000 0.193 554 E C 2.014 178.605 176.600 -0.016 0.000 0.988 554 E CA 1.399 57.751 56.400 -0.080 0.000 0.828 554 E CB -0.643 29.019 29.700 -0.063 0.000 0.763 554 E HN 0.635 nan 8.360 nan 0.000 0.478 555 T N 0.625 115.191 114.554 0.020 0.000 2.867 555 T HA -0.052 4.295 4.350 -0.006 0.000 0.268 555 T C 2.079 176.830 174.700 0.085 0.000 1.057 555 T CA 0.772 62.897 62.100 0.042 0.000 1.136 555 T CB 0.029 68.916 68.868 0.031 0.000 0.874 555 T HN -0.019 nan 8.240 nan 0.000 0.466 556 V N 1.180 121.164 119.914 0.118 0.000 2.407 556 V HA -0.055 4.061 4.120 -0.006 0.000 0.245 556 V C 2.396 178.683 176.094 0.323 0.000 1.041 556 V CA 1.285 63.720 62.300 0.226 0.000 1.040 556 V CB -0.365 31.652 31.823 0.324 0.000 0.671 556 V HN 0.411 nan 8.190 nan 0.000 0.455 557 K N 0.481 120.982 120.400 0.170 0.000 2.057 557 K HA -0.143 4.173 4.320 -0.006 0.000 0.207 557 K C 2.032 178.679 176.600 0.077 0.000 1.049 557 K CA 1.625 57.982 56.287 0.117 0.000 0.931 557 K CB -0.265 32.164 32.500 -0.119 0.000 0.714 557 K HN 0.444 nan 8.250 nan 0.000 0.440 558 N N 1.054 119.790 118.700 0.059 0.000 2.171 558 N HA -0.136 4.600 4.740 -0.006 0.000 0.184 558 N C 1.715 177.315 175.510 0.150 0.000 1.021 558 N CA 1.032 54.116 53.050 0.056 0.000 0.854 558 N CB -0.091 38.415 38.487 0.032 0.000 0.994 558 N HN 0.030 nan 8.380 nan 0.000 0.426 559 K N 1.456 122.001 120.400 0.241 0.000 2.147 559 K HA 0.059 4.375 4.320 -0.006 0.000 0.205 559 K C 1.763 178.633 176.600 0.450 0.000 1.049 559 K CA 1.014 57.531 56.287 0.382 0.000 0.936 559 K CB -0.332 32.431 32.500 0.437 0.000 0.722 559 K HN 0.142 nan 8.250 nan 0.000 0.446 560 A N 0.610 123.671 122.820 0.402 0.000 1.968 560 A HA -0.099 4.217 4.320 -0.006 0.000 0.217 560 A C 1.679 179.358 177.584 0.158 0.000 1.169 560 A CA 1.210 53.371 52.037 0.208 0.000 0.638 560 A CB -0.275 18.892 19.000 0.279 0.000 0.812 560 A HN 0.129 nan 8.150 nan 0.000 0.446 561 K N 0.309 120.778 120.400 0.115 0.000 2.103 561 K HA -0.079 4.238 4.320 -0.006 0.000 0.204 561 K C 1.649 178.296 176.600 0.077 0.000 1.052 561 K CA 1.298 57.602 56.287 0.030 0.000 0.945 561 K CB -0.364 32.107 32.500 -0.048 0.000 0.722 561 K HN 0.682 nan 8.250 nan 0.000 0.443 562 E N 0.143 120.446 120.200 0.171 0.000 2.110 562 E HA -0.170 4.177 4.350 -0.006 0.000 0.193 562 E C 1.850 178.614 176.600 0.274 0.000 0.988 562 E CA 0.797 57.346 56.400 0.249 0.000 0.804 562 E CB -0.247 29.669 29.700 0.361 0.000 0.745 562 E HN 0.179 nan 8.360 nan 0.000 0.458 563 F N 1.858 121.781 119.950 -0.044 0.000 2.084 563 F HA -0.162 4.361 4.527 -0.007 0.000 0.296 563 F C 1.920 177.594 175.800 -0.211 0.000 1.111 563 F CA 1.213 58.908 58.000 -0.509 0.000 1.224 563 F CB -0.349 38.197 39.000 -0.756 0.000 0.991 563 F HN -0.111 nan 8.300 nan 0.000 0.471 564 L N 0.655 121.723 121.223 -0.258 0.000 1.963 564 L HA -0.325 4.011 4.340 -0.006 0.000 0.220 564 L C 1.428 178.118 176.870 -0.300 0.000 1.076 564 L CA 2.162 56.800 54.840 -0.336 0.000 0.772 564 L CB -1.377 40.597 42.059 -0.142 0.000 0.892 564 L HN 0.348 nan 8.230 nan 0.000 0.435 565 N N -1.389 117.228 118.700 -0.138 0.000 2.482 565 N HA -0.163 4.573 4.740 -0.006 0.000 0.220 565 N C 0.605 176.095 175.510 -0.034 0.000 1.255 565 N CA 0.309 53.302 53.050 -0.095 0.000 0.850 565 N CB -0.232 38.228 38.487 -0.045 0.000 1.127 565 N HN 0.489 nan 8.380 nan 0.000 0.475 566 Y N -1.001 119.165 120.300 -0.224 0.000 2.652 566 Y HA 0.368 4.914 4.550 -0.007 0.000 0.274 566 Y C 1.329 177.084 175.900 -0.242 0.000 1.148 566 Y CA -0.422 57.589 58.100 -0.149 0.000 1.219 566 Y CB -0.067 38.377 38.460 -0.027 0.000 1.337 566 Y HN 0.087 nan 8.280 nan 0.000 0.490 567 I N 1.120 121.205 120.570 -0.809 0.000 2.703 567 I HA -0.006 4.160 4.170 -0.006 0.000 0.259 567 I C 1.574 177.403 176.117 -0.479 0.000 1.151 567 I CA 1.365 62.181 61.300 -0.807 0.000 1.470 567 I CB -0.567 36.863 38.000 -0.950 0.000 1.112 567 I HN 0.296 nan 8.210 nan 0.000 0.437 568 N N 0.775 119.246 118.700 -0.382 0.000 2.120 568 N HA -0.108 4.628 4.740 -0.006 0.000 0.188 568 N C -1.037 174.349 175.510 -0.206 0.000 1.024 568 N CA 1.229 54.129 53.050 -0.249 0.000 0.852 568 N CB -0.825 37.538 38.487 -0.206 0.000 1.003 568 N HN 0.318 nan 8.380 nan 0.000 0.424 569 P HA -0.042 nan 4.420 nan 0.000 0.226 569 P C 0.749 177.953 177.300 -0.160 0.000 1.153 569 P CA 0.925 63.934 63.100 -0.153 0.000 0.777 569 P CB 0.171 31.797 31.700 -0.125 0.000 0.794 570 R N -1.301 119.063 120.500 -0.227 0.000 2.280 570 R HA 0.179 4.516 4.340 -0.006 0.000 0.195 570 R C 0.477 176.706 176.300 -0.119 0.000 0.935 570 R CA 0.030 56.015 56.100 -0.192 0.000 1.033 570 R CB -0.135 29.985 30.300 -0.300 0.000 0.964 570 R HN 0.258 nan 8.270 nan 0.000 0.489 571 L N 3.423 124.569 121.223 -0.129 0.000 2.305 571 L HA 0.275 4.612 4.340 -0.006 0.000 0.281 571 L C -1.852 174.957 176.870 -0.103 0.000 1.085 571 L CA -1.943 52.844 54.840 -0.088 0.000 0.813 571 L CB 0.970 42.959 42.059 -0.116 0.000 1.157 571 L HN -0.110 nan 8.230 nan 0.000 0.436 572 P HA 0.256 nan 4.420 nan 0.000 0.277 572 P C 0.292 177.470 177.300 -0.202 0.000 1.240 572 P CA 0.286 63.320 63.100 -0.109 0.000 0.798 572 P CB 1.515 33.191 31.700 -0.041 0.000 0.979 573 G N 1.904 110.589 108.800 -0.192 0.000 2.528 573 G HA2 -0.279 3.678 3.960 -0.006 0.000 0.262 573 G HA3 -0.279 3.678 3.960 -0.006 0.000 0.262 573 G C 0.225 175.006 174.900 -0.198 0.000 1.200 573 G CA 0.215 45.182 45.100 -0.220 0.000 0.951 573 G HN 0.446 nan 8.290 nan 0.000 0.566 574 L N 0.991 122.084 121.223 -0.217 0.000 2.607 574 L HA 0.426 4.762 4.340 -0.006 0.000 0.228 574 L C 1.318 178.074 176.870 -0.190 0.000 1.123 574 L CA 0.623 55.352 54.840 -0.185 0.000 0.890 574 L CB -0.714 41.239 42.059 -0.176 0.000 1.103 574 L HN 0.684 nan 8.230 nan 0.000 0.468 575 L N -1.275 119.804 121.223 -0.240 0.000 2.426 575 L HA 0.544 4.880 4.340 -0.006 0.000 0.271 575 L C -0.140 176.659 176.870 -0.118 0.000 1.169 575 L CA 0.101 54.809 54.840 -0.220 0.000 0.836 575 L CB 0.038 41.869 42.059 -0.380 0.000 1.112 575 L HN 0.091 nan 8.230 nan 0.000 0.465 576 E N 2.795 122.980 120.200 -0.025 0.000 2.390 576 E HA 0.562 4.908 4.350 -0.006 0.000 0.277 576 E C -1.419 175.167 176.600 -0.023 0.000 0.939 576 E CA -0.858 55.518 56.400 -0.039 0.000 0.769 576 E CB 2.344 31.991 29.700 -0.089 0.000 1.251 576 E HN 0.569 nan 8.360 nan 0.000 0.450 577 L N 1.531 122.639 121.223 -0.191 0.000 2.307 577 L HA 0.451 4.788 4.340 -0.006 0.000 0.282 577 L C -0.296 176.435 176.870 -0.232 0.000 1.051 577 L CA -0.272 54.353 54.840 -0.359 0.000 0.804 577 L CB 1.362 43.160 42.059 -0.436 0.000 1.197 577 L HN 0.540 nan 8.230 nan 0.000 0.431 578 E N 1.805 121.869 120.200 -0.226 0.000 2.234 578 E HA 0.194 4.540 4.350 -0.006 0.000 0.266 578 E C -1.401 175.138 176.600 -0.102 0.000 0.877 578 E CA -0.809 55.517 56.400 -0.124 0.000 0.758 578 E CB 1.698 31.343 29.700 -0.092 0.000 1.170 578 E HN 0.372 nan 8.360 nan 0.000 0.415 579 Y N 3.520 123.734 120.300 -0.142 0.000 2.717 579 Y HA -0.081 4.467 4.550 -0.004 0.000 0.330 579 Y C 0.958 176.820 175.900 -0.063 0.000 1.217 579 Y CA 1.099 59.136 58.100 -0.103 0.000 1.506 579 Y CB 0.760 39.187 38.460 -0.055 0.000 1.268 579 Y HN 0.658 nan 8.280 nan 0.000 0.561 580 E N 3.364 123.326 120.200 -0.397 0.000 2.357 580 E HA 0.260 4.607 4.350 -0.006 0.000 0.202 580 E C 0.156 176.635 176.600 -0.201 0.000 0.855 580 E CA 1.034 57.335 56.400 -0.166 0.000 1.048 580 E CB 0.615 30.330 29.700 0.025 0.000 1.037 580 E HN 0.850 nan 8.360 nan 0.000 0.499 581 G N -0.011 108.555 108.800 -0.389 0.000 2.495 581 G HA2 0.442 4.399 3.960 -0.006 0.000 0.294 581 G HA3 0.442 4.399 3.960 -0.006 0.000 0.294 581 G C -2.052 172.708 174.900 -0.235 0.000 1.397 581 G CA -0.578 44.359 45.100 -0.271 0.000 0.790 581 G HN 0.034 nan 8.290 nan 0.000 0.486 582 F N 0.015 119.676 119.950 -0.481 0.000 2.565 582 F HA 0.824 5.349 4.527 -0.004 0.000 0.313 582 F C -1.681 173.720 175.800 -0.664 0.000 1.091 582 F CA -1.213 56.616 58.000 -0.284 0.000 0.915 582 F CB 2.015 40.994 39.000 -0.036 0.000 1.208 582 F HN 0.447 nan 8.300 nan 0.000 0.453 583 Y N 4.384 124.310 120.300 -0.623 0.000 2.477 583 Y HA 0.443 4.990 4.550 -0.005 0.000 0.347 583 Y C 0.882 176.473 175.900 -0.514 0.000 0.981 583 Y CA -1.034 56.847 58.100 -0.364 0.000 1.033 583 Y CB 1.892 40.235 38.460 -0.195 0.000 1.245 583 Y HN 0.639 nan 8.280 nan 0.000 0.455 584 R N 1.104 121.547 120.500 -0.096 0.000 2.093 584 R HA 0.238 4.574 4.340 -0.006 0.000 0.224 584 R C -0.243 176.061 176.300 0.007 0.000 1.101 584 R CA 1.137 57.223 56.100 -0.023 0.000 0.979 584 R CB 0.388 30.722 30.300 0.057 0.000 0.877 584 R HN 0.731 nan 8.270 nan 0.000 0.441 585 R N -1.718 118.793 120.500 0.020 0.000 2.680 585 R HA 0.495 4.831 4.340 -0.006 0.000 0.269 585 R C -1.276 175.004 176.300 -0.034 0.000 1.026 585 R CA -0.505 55.618 56.100 0.038 0.000 0.889 585 R CB 2.341 32.675 30.300 0.056 0.000 1.241 585 R HN 0.255 nan 8.270 nan 0.000 0.463 586 G N 1.069 109.846 108.800 -0.038 0.000 2.547 586 G HA2 0.563 4.520 3.960 -0.006 0.000 0.291 586 G HA3 0.563 4.520 3.960 -0.006 0.000 0.291 586 G C -1.849 172.882 174.900 -0.281 0.000 1.471 586 G CA -0.811 44.081 45.100 -0.347 0.000 0.798 586 G HN 0.416 nan 8.290 nan 0.000 0.504 587 F N -1.145 118.406 119.950 -0.665 0.000 2.608 587 F HA 0.854 5.377 4.527 -0.006 0.000 0.309 587 F C -1.895 173.382 175.800 -0.872 0.000 1.103 587 F CA -2.301 55.406 58.000 -0.488 0.000 0.954 587 F CB 1.482 40.474 39.000 -0.013 0.000 1.267 587 F HN 0.334 nan 8.300 nan 0.000 0.444 588 F N 2.522 122.562 119.950 0.150 0.000 2.449 588 F HA 0.600 5.123 4.527 -0.007 0.000 0.342 588 F C 0.505 176.423 175.800 0.195 0.000 1.127 588 F CA -0.980 57.063 58.000 0.071 0.000 0.975 588 F CB 1.625 40.615 39.000 -0.016 0.000 1.146 588 F HN 0.424 nan 8.300 nan 0.000 0.444 589 V N 0.569 120.667 119.914 0.308 0.000 2.374 589 V HA 0.018 4.134 4.120 -0.006 0.000 0.241 589 V C 1.010 177.235 176.094 0.219 0.000 1.034 589 V CA 1.734 64.177 62.300 0.238 0.000 1.037 589 V CB -0.270 31.679 31.823 0.211 0.000 0.682 589 V HN 0.918 nan 8.190 nan 0.000 0.463 590 T N -3.562 111.148 114.554 0.259 0.000 2.598 590 T HA 0.295 4.641 4.350 -0.006 0.000 0.289 590 T C 0.490 175.378 174.700 0.312 0.000 1.056 590 T CA -0.582 61.654 62.100 0.227 0.000 1.088 590 T CB 1.514 70.477 68.868 0.159 0.000 1.519 590 T HN -0.042 nan 8.240 nan 0.000 0.488 591 K N 0.500 121.034 120.400 0.223 0.000 2.442 591 K HA 0.088 4.404 4.320 -0.006 0.000 0.198 591 K C 0.750 177.549 176.600 0.332 0.000 1.044 591 K CA 0.964 57.378 56.287 0.211 0.000 0.948 591 K CB -0.064 32.503 32.500 0.112 0.000 0.762 591 K HN 0.376 nan 8.250 nan 0.000 0.472 592 K N 0.281 120.882 120.400 0.335 0.000 2.972 592 K HA 0.156 4.472 4.320 -0.006 0.000 0.187 592 K C -1.150 175.560 176.600 0.184 0.000 1.122 592 K CA -0.040 56.444 56.287 0.328 0.000 1.080 592 K CB 1.008 33.629 32.500 0.202 0.000 0.720 592 K HN -0.112 nan 8.250 nan 0.000 0.429 593 K N 1.257 121.786 120.400 0.216 0.000 2.541 593 K HA 0.373 4.690 4.320 -0.006 0.000 0.250 593 K C -1.306 175.331 176.600 0.062 0.000 0.950 593 K CA -0.859 55.452 56.287 0.040 0.000 0.805 593 K CB 1.560 34.104 32.500 0.075 0.000 1.166 593 K HN 0.052 nan 8.250 nan 0.000 0.430 594 Y N -0.791 119.386 120.300 -0.206 0.000 2.779 594 Y HA 0.747 5.293 4.550 -0.006 0.000 0.340 594 Y C -2.123 173.398 175.900 -0.631 0.000 1.252 594 Y CA -1.429 56.377 58.100 -0.491 0.000 1.072 594 Y CB 1.070 39.169 38.460 -0.601 0.000 1.343 594 Y HN 0.485 nan 8.280 nan 0.000 0.450 595 A N 1.287 123.646 122.820 -0.768 0.000 2.459 595 A HA 0.833 5.149 4.320 -0.006 0.000 0.296 595 A C -1.478 175.668 177.584 -0.731 0.000 1.039 595 A CA -0.219 51.388 52.037 -0.718 0.000 0.698 595 A CB 1.191 19.709 19.000 -0.804 0.000 1.261 595 A HN 1.916 nan 8.150 nan 0.000 0.405 596 V N -0.066 119.587 119.914 -0.434 0.000 3.078 596 V HA 0.860 4.976 4.120 -0.006 0.000 0.311 596 V C -0.621 175.408 176.094 -0.107 0.000 1.138 596 V CA -0.797 61.284 62.300 -0.365 0.000 1.007 596 V CB 1.830 33.303 31.823 -0.583 0.000 1.045 596 V HN 1.029 nan 8.190 nan 0.000 0.432 597 I N 2.706 123.285 120.570 0.016 0.000 2.478 597 I HA 0.530 4.697 4.170 -0.006 0.000 0.287 597 I C -0.431 175.774 176.117 0.148 0.000 1.042 597 I CA -0.293 61.049 61.300 0.071 0.000 1.067 597 I CB 1.634 39.640 38.000 0.010 0.000 1.233 597 I HN 1.102 nan 8.210 nan 0.000 0.431 598 D N 5.081 125.553 120.400 0.119 0.000 2.414 598 D HA 0.042 4.679 4.640 -0.006 0.000 0.259 598 D C 0.651 176.957 176.300 0.010 0.000 1.269 598 D CA -0.051 53.942 54.000 -0.012 0.000 1.028 598 D CB 0.564 41.330 40.800 -0.058 0.000 1.093 598 D HN 0.538 nan 8.370 nan 0.000 0.545 599 E N -1.053 119.159 120.200 0.020 0.000 2.150 599 E HA -0.178 4.168 4.350 -0.006 0.000 0.193 599 E C 1.228 177.844 176.600 0.028 0.000 0.985 599 E CA 0.755 57.191 56.400 0.060 0.000 0.814 599 E CB -0.040 29.719 29.700 0.098 0.000 0.752 599 E HN 0.631 nan 8.360 nan 0.000 0.466 600 E N 0.649 120.857 120.200 0.013 0.000 2.485 600 E HA -0.114 4.232 4.350 -0.006 0.000 0.194 600 E C -0.576 176.025 176.600 0.002 0.000 1.098 600 E CA 0.218 56.622 56.400 0.006 0.000 0.878 600 E CB 0.040 29.742 29.700 0.003 0.000 0.939 600 E HN 0.083 nan 8.360 nan 0.000 0.503 601 D N -0.220 120.182 120.400 0.003 0.000 3.077 601 D HA -0.194 4.443 4.640 -0.006 0.000 0.212 601 D C -0.387 175.911 176.300 -0.003 0.000 1.125 601 D CA 1.058 55.054 54.000 -0.006 0.000 0.970 601 D CB -0.986 39.803 40.800 -0.017 0.000 1.110 601 D HN 0.114 nan 8.370 nan 0.000 0.419 602 K N 1.034 121.437 120.400 0.006 0.000 2.322 602 K HA 0.469 4.785 4.320 -0.006 0.000 0.283 602 K C -0.387 176.220 176.600 0.011 0.000 1.042 602 K CA -0.144 56.146 56.287 0.006 0.000 0.958 602 K CB 0.479 32.985 32.500 0.010 0.000 0.984 602 K HN 0.218 nan 8.250 nan 0.000 0.473 603 I N 3.794 124.357 120.570 -0.011 0.000 2.359 603 I HA 0.257 4.423 4.170 -0.006 0.000 0.294 603 I C -0.235 175.850 176.117 -0.054 0.000 0.987 603 I CA -0.571 60.709 61.300 -0.032 0.000 1.225 603 I CB 2.015 39.989 38.000 -0.044 0.000 1.366 603 I HN 0.569 nan 8.210 nan 0.000 0.466 604 T N 3.548 118.057 114.554 -0.075 0.000 2.876 604 T HA 0.622 4.968 4.350 -0.006 0.000 0.289 604 T C -0.249 174.330 174.700 -0.201 0.000 1.014 604 T CA -0.606 61.430 62.100 -0.106 0.000 0.986 604 T CB 1.934 70.771 68.868 -0.051 0.000 1.021 604 T HN 0.760 nan 8.240 nan 0.000 0.458 605 T N 0.114 114.517 114.554 -0.252 0.000 2.896 605 T HA 0.726 5.072 4.350 -0.006 0.000 0.297 605 T C -1.081 173.346 174.700 -0.454 0.000 1.108 605 T CA -1.081 60.794 62.100 -0.375 0.000 1.004 605 T CB 2.056 70.766 68.868 -0.263 0.000 1.159 605 T HN 0.547 nan 8.240 nan 0.000 0.499 606 R N 0.525 120.637 120.500 -0.646 0.000 2.502 606 R HA 0.531 4.868 4.340 -0.006 0.000 0.300 606 R C 0.795 176.899 176.300 -0.325 0.000 0.984 606 R CA 0.215 55.994 56.100 -0.536 0.000 0.882 606 R CB 0.794 30.595 30.300 -0.832 0.000 1.180 606 R HN 1.462 nan 8.270 nan 0.000 0.444 607 G N 3.563 112.251 108.800 -0.186 0.000 2.225 607 G HA2 -0.251 3.705 3.960 -0.006 0.000 0.267 607 G HA3 -0.251 3.705 3.960 -0.006 0.000 0.267 607 G C 0.155 175.007 174.900 -0.080 0.000 1.024 607 G CA 0.607 45.647 45.100 -0.101 0.000 0.784 607 G HN 0.592 nan 8.290 nan 0.000 0.507 608 L N -1.478 119.683 121.223 -0.104 0.000 2.730 608 L HA 0.315 4.652 4.340 -0.006 0.000 0.236 608 L C 1.652 178.487 176.870 -0.058 0.000 1.061 608 L CA -0.134 54.669 54.840 -0.061 0.000 0.898 608 L CB 0.030 42.056 42.059 -0.057 0.000 1.270 608 L HN 0.270 nan 8.230 nan 0.000 0.500 609 E N 0.881 121.026 120.200 -0.091 0.000 2.421 609 E HA 0.177 4.523 4.350 -0.006 0.000 0.253 609 E C -0.171 176.375 176.600 -0.090 0.000 1.277 609 E CA -0.426 55.916 56.400 -0.098 0.000 0.968 609 E CB 0.896 30.516 29.700 -0.134 0.000 1.040 609 E HN 0.085 nan 8.360 nan 0.000 0.512 610 I N 1.883 122.386 120.570 -0.111 0.000 2.578 610 I HA -0.101 4.066 4.170 -0.006 0.000 0.286 610 I C 0.758 176.817 176.117 -0.097 0.000 1.126 610 I CA 0.010 61.256 61.300 -0.090 0.000 1.380 610 I CB 0.342 38.283 38.000 -0.098 0.000 1.408 610 I HN 0.275 nan 8.210 nan 0.000 0.532 611 V N 6.269 126.156 119.914 -0.045 0.000 3.647 611 V HA 0.085 4.201 4.120 -0.006 0.000 0.279 611 V C 1.514 177.614 176.094 0.011 0.000 1.314 611 V CA 0.154 62.435 62.300 -0.031 0.000 1.125 611 V CB -0.823 30.989 31.823 -0.018 0.000 0.907 611 V HN 0.680 nan 8.190 nan 0.000 0.434 612 R N 0.488 121.014 120.500 0.042 0.000 2.980 612 R HA 0.129 4.466 4.340 -0.006 0.000 0.285 612 R C 1.109 177.500 176.300 0.153 0.000 1.072 612 R CA 0.532 56.693 56.100 0.102 0.000 1.203 612 R CB 0.285 30.672 30.300 0.145 0.000 1.163 612 R HN 0.250 nan 8.270 nan 0.000 0.545 613 R N -0.530 120.071 120.500 0.168 0.000 2.517 613 R HA 0.114 4.450 4.340 -0.006 0.000 0.265 613 R C -0.321 176.080 176.300 0.167 0.000 0.921 613 R CA 0.048 56.252 56.100 0.174 0.000 1.054 613 R CB 0.747 31.116 30.300 0.115 0.000 1.340 613 R HN 0.493 nan 8.270 nan 0.000 0.551 614 D N 1.026 121.517 120.400 0.151 0.000 2.643 614 D HA 0.006 4.642 4.640 -0.006 0.000 0.244 614 D C -0.050 176.266 176.300 0.026 0.000 1.257 614 D CA -0.262 53.776 54.000 0.063 0.000 0.831 614 D CB 0.064 40.928 40.800 0.107 0.000 1.043 614 D HN 0.208 nan 8.370 nan 0.000 0.488 615 W N 2.577 123.875 121.300 -0.004 0.000 2.123 615 W HA 0.310 4.966 4.660 -0.006 0.000 0.351 615 W C 0.066 176.576 176.519 -0.016 0.000 1.292 615 W CA -0.578 56.754 57.345 -0.022 0.000 1.263 615 W CB -0.089 29.354 29.460 -0.028 0.000 1.165 615 W HN -0.127 nan 8.180 nan 0.000 0.590 616 S N -0.042 115.701 115.700 0.072 0.000 2.677 616 S HA 0.213 4.680 4.470 -0.006 0.000 0.304 616 S C 0.595 175.285 174.600 0.151 0.000 1.108 616 S CA -0.474 57.667 58.200 -0.098 0.000 0.944 616 S CB 2.443 65.628 63.200 -0.025 0.000 1.127 616 S HN 0.544 nan 8.310 nan 0.000 0.511 617 E N 0.996 121.221 120.200 0.041 0.000 2.017 617 E HA -0.114 4.232 4.350 -0.006 0.000 0.193 617 E C 1.583 178.267 176.600 0.139 0.000 0.997 617 E CA 1.836 58.330 56.400 0.155 0.000 0.804 617 E CB -0.536 29.188 29.700 0.041 0.000 0.757 617 E HN 0.719 nan 8.360 nan 0.000 0.448 618 I N -0.231 120.388 120.570 0.082 0.000 2.423 618 I HA -0.271 3.895 4.170 -0.006 0.000 0.254 618 I C 1.902 178.065 176.117 0.078 0.000 1.151 618 I CA 1.411 62.750 61.300 0.065 0.000 1.421 618 I CB -0.150 37.877 38.000 0.044 0.000 1.079 618 I HN 0.246 nan 8.210 nan 0.000 0.431 619 A N 0.094 122.978 122.820 0.106 0.000 1.970 619 A HA -0.197 4.120 4.320 -0.006 0.000 0.216 619 A C 2.326 179.959 177.584 0.081 0.000 1.170 619 A CA 1.384 53.471 52.037 0.084 0.000 0.645 619 A CB -0.347 18.702 19.000 0.082 0.000 0.816 619 A HN 0.412 nan 8.150 nan 0.000 0.447 620 K N -0.300 120.178 120.400 0.130 0.000 2.186 620 K HA -0.062 4.255 4.320 -0.006 0.000 0.202 620 K C 1.975 178.589 176.600 0.024 0.000 1.052 620 K CA 1.133 57.456 56.287 0.061 0.000 0.965 620 K CB -0.027 32.516 32.500 0.071 0.000 0.746 620 K HN 0.622 nan 8.250 nan 0.000 0.457 621 E N -0.405 119.824 120.200 0.048 0.000 2.107 621 E HA -0.124 4.222 4.350 -0.006 0.000 0.191 621 E C 1.226 177.831 176.600 0.008 0.000 0.982 621 E CA 1.365 57.779 56.400 0.024 0.000 0.809 621 E CB 0.162 29.881 29.700 0.032 0.000 0.756 621 E HN 0.176 nan 8.360 nan 0.000 0.459 622 T N 0.840 115.400 114.554 0.010 0.000 2.777 622 T HA -0.187 4.159 4.350 -0.006 0.000 0.266 622 T C 1.798 176.490 174.700 -0.014 0.000 1.040 622 T CA 1.376 63.474 62.100 -0.004 0.000 1.141 622 T CB -0.185 68.682 68.868 -0.002 0.000 0.868 622 T HN 0.274 nan 8.240 nan 0.000 0.444 623 Q N 0.591 120.384 119.800 -0.011 0.000 2.170 623 Q HA -0.056 4.280 4.340 -0.006 0.000 0.203 623 Q C 2.350 178.338 176.000 -0.020 0.000 0.976 623 Q CA 1.307 57.099 55.803 -0.018 0.000 0.858 623 Q CB -0.224 28.502 28.738 -0.021 0.000 0.907 623 Q HN 0.545 nan 8.270 nan 0.000 0.433 624 A N 0.774 123.580 122.820 -0.023 0.000 1.968 624 A HA -0.106 4.210 4.320 -0.006 0.000 0.217 624 A C 1.981 179.557 177.584 -0.014 0.000 1.169 624 A CA 1.012 53.036 52.037 -0.023 0.000 0.638 624 A CB -0.253 18.731 19.000 -0.026 0.000 0.812 624 A HN 0.341 nan 8.150 nan 0.000 0.446 625 R N -0.683 119.808 120.500 -0.016 0.000 2.115 625 R HA -0.014 4.322 4.340 -0.006 0.000 0.226 625 R C 1.929 178.210 176.300 -0.032 0.000 1.100 625 R CA 1.196 57.285 56.100 -0.020 0.000 0.980 625 R CB -0.412 29.872 30.300 -0.026 0.000 0.875 625 R HN 0.373 nan 8.270 nan 0.000 0.445 626 V N 1.585 121.474 119.914 -0.040 0.000 2.307 626 V HA -0.204 3.912 4.120 -0.006 0.000 0.245 626 V C 2.237 178.304 176.094 -0.045 0.000 1.045 626 V CA 1.595 63.856 62.300 -0.066 0.000 1.024 626 V CB -0.373 31.409 31.823 -0.068 0.000 0.651 626 V HN 0.285 nan 8.190 nan 0.000 0.449 627 L N -0.375 120.847 121.223 -0.002 0.000 2.201 627 L HA -0.161 4.176 4.340 -0.006 0.000 0.212 627 L C 2.474 179.366 176.870 0.037 0.000 1.105 627 L CA 1.410 56.276 54.840 0.043 0.000 0.775 627 L CB -0.540 41.541 42.059 0.036 0.000 0.913 627 L HN 0.435 nan 8.230 nan 0.000 0.440 628 E N 0.134 120.350 120.200 0.026 0.000 2.112 628 E HA -0.102 4.244 4.350 -0.006 0.000 0.190 628 E C 2.351 179.021 176.600 0.117 0.000 0.979 628 E CA 0.893 57.329 56.400 0.060 0.000 0.814 628 E CB -0.062 29.677 29.700 0.066 0.000 0.762 628 E HN 0.458 nan 8.360 nan 0.000 0.460 629 A N 1.121 123.974 122.820 0.054 0.000 1.930 629 A HA -0.142 4.174 4.320 -0.006 0.000 0.217 629 A C 2.120 179.708 177.584 0.006 0.000 1.175 629 A CA 0.990 53.046 52.037 0.031 0.000 0.627 629 A CB -0.440 18.512 19.000 -0.080 0.000 0.815 629 A HN 0.108 nan 8.150 nan 0.000 0.443 630 I N -0.743 119.795 120.570 -0.053 0.000 2.162 630 I HA -0.175 3.991 4.170 -0.006 0.000 0.238 630 I C 2.376 178.505 176.117 0.020 0.000 1.076 630 I CA 1.049 62.290 61.300 -0.099 0.000 1.353 630 I CB -0.308 37.579 38.000 -0.189 0.000 1.063 630 I HN 0.244 nan 8.210 nan 0.000 0.408 631 L N 0.310 121.574 121.223 0.068 0.000 2.127 631 L HA -0.106 4.231 4.340 -0.006 0.000 0.203 631 L C 2.569 179.442 176.870 0.004 0.000 1.080 631 L CA 1.131 56.005 54.840 0.058 0.000 0.768 631 L CB -0.415 41.670 42.059 0.044 0.000 0.924 631 L HN 0.191 nan 8.230 nan 0.000 0.444 632 K N -0.526 119.861 120.400 -0.021 0.000 2.137 632 K HA -0.104 4.212 4.320 -0.006 0.000 0.202 632 K C 1.656 178.078 176.600 -0.297 0.000 1.052 632 K CA 1.140 57.338 56.287 -0.149 0.000 0.961 632 K CB 0.166 32.559 32.500 -0.178 0.000 0.741 632 K HN 0.347 nan 8.250 nan 0.000 0.452 633 H N -1.644 117.418 119.070 -0.014 0.000 2.740 633 H HA 0.256 4.808 4.556 -0.006 0.000 0.265 633 H C 0.440 175.752 175.328 -0.026 0.000 0.978 633 H CA 0.471 56.508 56.048 -0.020 0.000 1.198 633 H CB 1.359 31.103 29.762 -0.031 0.000 1.467 633 H HN 0.396 nan 8.280 nan 0.000 0.511 634 G N 1.484 110.318 108.800 0.057 0.000 2.338 634 G HA2 -0.265 3.691 3.960 -0.006 0.000 0.296 634 G HA3 -0.265 3.691 3.960 -0.006 0.000 0.296 634 G C -0.574 174.318 174.900 -0.013 0.000 1.040 634 G CA 0.612 45.721 45.100 0.014 0.000 1.004 634 G HN 0.466 nan 8.290 nan 0.000 0.509 635 D N -0.228 120.147 120.400 -0.042 0.000 2.420 635 D HA 0.411 5.047 4.640 -0.006 0.000 0.255 635 D C 1.413 177.610 176.300 -0.170 0.000 1.185 635 D CA -0.380 53.572 54.000 -0.080 0.000 0.904 635 D CB 1.317 42.084 40.800 -0.056 0.000 1.102 635 D HN -0.020 nan 8.370 nan 0.000 0.534 636 V N 3.587 123.370 119.914 -0.220 0.000 2.307 636 V HA -0.173 3.943 4.120 -0.006 0.000 0.245 636 V C 2.140 178.068 176.094 -0.276 0.000 1.045 636 V CA 1.491 63.579 62.300 -0.354 0.000 1.024 636 V CB -0.276 31.337 31.823 -0.350 0.000 0.651 636 V HN 0.538 nan 8.190 nan 0.000 0.449 637 E N -0.152 119.954 120.200 -0.157 0.000 2.265 637 E HA -0.255 4.091 4.350 -0.006 0.000 0.196 637 E C 2.125 178.638 176.600 -0.146 0.000 0.996 637 E CA 1.072 57.395 56.400 -0.128 0.000 0.832 637 E CB -0.023 29.652 29.700 -0.042 0.000 0.756 637 E HN 0.584 nan 8.360 nan 0.000 0.491 638 E N 0.919 121.031 120.200 -0.146 0.000 2.158 638 E HA -0.052 4.295 4.350 -0.006 0.000 0.191 638 E C 1.774 178.280 176.600 -0.157 0.000 0.982 638 E CA 1.048 57.367 56.400 -0.135 0.000 0.823 638 E CB -0.068 29.555 29.700 -0.128 0.000 0.766 638 E HN 0.203 nan 8.360 nan 0.000 0.468 639 A N 0.188 122.887 122.820 -0.202 0.000 1.855 639 A HA -0.110 4.207 4.320 -0.006 0.000 0.215 639 A C 2.449 179.900 177.584 -0.222 0.000 1.191 639 A CA 1.584 53.494 52.037 -0.211 0.000 0.613 639 A CB -0.881 17.955 19.000 -0.275 0.000 0.829 639 A HN 0.175 nan 8.150 nan 0.000 0.442 640 V N 0.235 119.967 119.914 -0.305 0.000 2.392 640 V HA -0.281 3.836 4.120 -0.006 0.000 0.249 640 V C 2.669 178.651 176.094 -0.185 0.000 1.059 640 V CA 2.361 64.465 62.300 -0.327 0.000 1.051 640 V CB -0.848 30.670 31.823 -0.508 0.000 0.658 640 V HN 0.613 nan 8.190 nan 0.000 0.455 641 R N -0.116 120.295 120.500 -0.148 0.000 2.066 641 R HA -0.086 4.251 4.340 -0.006 0.000 0.232 641 R C 2.304 178.555 176.300 -0.082 0.000 1.131 641 R CA 1.649 57.693 56.100 -0.094 0.000 0.955 641 R CB -0.285 29.966 30.300 -0.080 0.000 0.851 641 R HN 0.469 nan 8.270 nan 0.000 0.432 642 I N 0.705 121.220 120.570 -0.093 0.000 2.315 642 I HA -0.261 3.905 4.170 -0.006 0.000 0.251 642 I C 2.064 178.145 176.117 -0.061 0.000 1.125 642 I CA 1.032 62.288 61.300 -0.073 0.000 1.392 642 I CB -0.121 37.831 38.000 -0.079 0.000 1.065 642 I HN 0.039 nan 8.210 nan 0.000 0.424 643 V N 0.627 120.497 119.914 -0.074 0.000 2.809 643 V HA -0.179 3.937 4.120 -0.006 0.000 0.256 643 V C 2.230 178.301 176.094 -0.039 0.000 1.080 643 V CA 1.496 63.762 62.300 -0.057 0.000 1.102 643 V CB -0.643 31.136 31.823 -0.072 0.000 0.705 643 V HN 0.410 nan 8.190 nan 0.000 0.475 644 K N -0.030 120.345 120.400 -0.041 0.000 2.166 644 K HA -0.071 4.246 4.320 -0.006 0.000 0.201 644 K C 2.156 178.746 176.600 -0.017 0.000 1.052 644 K CA 0.838 57.111 56.287 -0.024 0.000 0.969 644 K CB 0.011 32.497 32.500 -0.024 0.000 0.761 644 K HN 0.504 nan 8.250 nan 0.000 0.459 645 E N 1.243 121.429 120.200 -0.022 0.000 2.023 645 E HA -0.198 4.148 4.350 -0.006 0.000 0.196 645 E C 1.921 178.517 176.600 -0.007 0.000 1.003 645 E CA 1.474 57.865 56.400 -0.015 0.000 0.809 645 E CB 0.070 29.757 29.700 -0.021 0.000 0.755 645 E HN -0.021 nan 8.360 nan 0.000 0.449 646 V N 1.283 121.192 119.914 -0.010 0.000 2.332 646 V HA -0.288 3.829 4.120 -0.006 0.000 0.248 646 V C 2.679 178.777 176.094 0.007 0.000 1.055 646 V CA 2.342 64.641 62.300 -0.001 0.000 1.038 646 V CB -1.065 30.755 31.823 -0.004 0.000 0.651 646 V HN 0.591 nan 8.190 nan 0.000 0.450 647 T N -2.394 112.163 114.554 0.005 0.000 3.035 647 T HA -0.129 4.217 4.350 -0.006 0.000 0.268 647 T C 1.634 176.340 174.700 0.010 0.000 1.109 647 T CA 1.282 63.390 62.100 0.012 0.000 1.119 647 T CB -0.061 68.812 68.868 0.009 0.000 0.900 647 T HN 0.420 nan 8.240 nan 0.000 0.503 648 E N 1.747 121.951 120.200 0.006 0.000 2.051 648 E HA 0.053 4.400 4.350 -0.006 0.000 0.189 648 E C 2.195 178.800 176.600 0.009 0.000 0.979 648 E CA 1.055 57.458 56.400 0.005 0.000 0.803 648 E CB -0.104 29.598 29.700 0.003 0.000 0.761 648 E HN 0.526 nan 8.360 nan 0.000 0.451 649 K N -0.110 120.300 120.400 0.017 0.000 2.057 649 K HA -0.116 4.200 4.320 -0.006 0.000 0.207 649 K C 2.009 178.639 176.600 0.051 0.000 1.049 649 K CA 1.125 57.431 56.287 0.033 0.000 0.931 649 K CB -0.229 32.292 32.500 0.035 0.000 0.714 649 K HN 0.107 nan 8.250 nan 0.000 0.440 650 L N 0.733 121.984 121.223 0.046 0.000 2.362 650 L HA -0.050 4.287 4.340 -0.006 0.000 0.219 650 L C 2.047 178.931 176.870 0.023 0.000 1.134 650 L CA 1.370 56.256 54.840 0.076 0.000 0.807 650 L CB -0.161 41.925 42.059 0.046 0.000 0.927 650 L HN -0.001 nan 8.230 nan 0.000 0.447 651 S N -1.131 114.550 115.700 -0.031 0.000 2.524 651 S HA 0.133 4.599 4.470 -0.006 0.000 0.216 651 S C 1.489 175.997 174.600 -0.153 0.000 0.987 651 S CA -0.059 58.085 58.200 -0.094 0.000 0.909 651 S CB -0.059 63.122 63.200 -0.031 0.000 0.781 651 S HN 0.475 nan 8.310 nan 0.000 0.521 652 R N 0.829 121.276 120.500 -0.088 0.000 2.696 652 R HA 0.245 4.582 4.340 -0.006 0.000 0.355 652 R C -0.592 175.715 176.300 0.011 0.000 1.138 652 R CA -0.309 55.775 56.100 -0.027 0.000 1.059 652 R CB -0.082 30.227 30.300 0.015 0.000 1.380 652 R HN 0.404 nan 8.270 nan 0.000 0.578 653 H N 0.365 119.403 119.070 -0.054 0.000 2.404 653 H HA -0.201 4.351 4.556 -0.006 0.000 0.323 653 H C 0.163 175.498 175.328 0.013 0.000 1.029 653 H CA 1.024 56.936 56.048 -0.227 0.000 1.111 653 H CB -0.929 28.577 29.762 -0.427 0.000 1.524 653 H HN 0.576 nan 8.280 nan 0.000 0.394 654 E N -0.569 119.751 120.200 0.199 0.000 2.413 654 E HA 0.093 4.439 4.350 -0.006 0.000 0.203 654 E C 0.704 177.415 176.600 0.186 0.000 0.957 654 E CA -0.005 56.493 56.400 0.163 0.000 0.950 654 E CB 0.827 30.583 29.700 0.093 0.000 0.957 654 E HN 0.070 nan 8.360 nan 0.000 0.497 655 V N 4.047 124.093 119.914 0.221 0.000 2.540 655 V HA 0.007 4.123 4.120 -0.006 0.000 0.297 655 V C -2.223 173.922 176.094 0.085 0.000 1.024 655 V CA -1.027 61.327 62.300 0.090 0.000 1.105 655 V CB 0.073 31.868 31.823 -0.048 0.000 0.938 655 V HN 0.027 nan 8.190 nan 0.000 0.482 656 P HA 0.096 nan 4.420 nan 0.000 0.257 656 P C -2.012 175.296 177.300 0.013 0.000 1.189 656 P CA -0.781 62.360 63.100 0.069 0.000 0.780 656 P CB 0.049 31.780 31.700 0.050 0.000 0.772 657 P HA -0.222 nan 4.420 nan 0.000 0.223 657 P C 0.907 178.177 177.300 -0.051 0.000 1.140 657 P CA 1.340 64.438 63.100 -0.004 0.000 0.783 657 P CB -0.033 31.820 31.700 0.254 0.000 0.759 658 E N -0.178 120.032 120.200 0.017 0.000 2.072 658 E HA -0.118 4.228 4.350 -0.006 0.000 0.190 658 E C 1.453 177.940 176.600 -0.189 0.000 0.982 658 E CA 0.881 57.254 56.400 -0.046 0.000 0.803 658 E CB -0.318 29.412 29.700 0.049 0.000 0.755 658 E HN 0.341 nan 8.360 nan 0.000 0.453 659 K N 0.646 120.971 120.400 -0.124 0.000 2.555 659 K HA 0.019 4.335 4.320 -0.006 0.000 0.193 659 K C 1.376 177.901 176.600 -0.125 0.000 1.032 659 K CA 0.380 56.603 56.287 -0.106 0.000 1.004 659 K CB 0.154 32.622 32.500 -0.054 0.000 0.804 659 K HN 0.152 nan 8.250 nan 0.000 0.496 660 L N 0.467 121.566 121.223 -0.206 0.000 2.616 660 L HA 0.103 4.439 4.340 -0.006 0.000 0.229 660 L C 0.342 177.154 176.870 -0.096 0.000 1.110 660 L CA -0.273 54.506 54.840 -0.102 0.000 0.884 660 L CB 0.295 42.083 42.059 -0.453 0.000 1.115 660 L HN -0.140 nan 8.230 nan 0.000 0.481 661 V N 1.902 121.597 119.914 -0.364 0.000 2.740 661 V HA 0.076 4.192 4.120 -0.006 0.000 0.303 661 V C 0.123 175.916 176.094 -0.503 0.000 1.054 661 V CA 0.179 62.150 62.300 -0.549 0.000 1.106 661 V CB 1.647 32.930 31.823 -0.899 0.000 0.957 661 V HN 0.147 nan 8.190 nan 0.000 0.486 662 I N 3.325 123.490 120.570 -0.675 0.000 2.865 662 I HA 0.596 4.762 4.170 -0.006 0.000 0.302 662 I C -1.821 173.712 176.117 -0.973 0.000 1.140 662 I CA -0.848 60.038 61.300 -0.690 0.000 1.021 662 I CB 2.599 40.293 38.000 -0.510 0.000 1.233 662 I HN 0.539 nan 8.210 nan 0.000 0.427 663 Y N 4.463 124.400 120.300 -0.605 0.000 2.331 663 Y HA 0.531 5.077 4.550 -0.006 0.000 0.334 663 Y C 0.184 175.928 175.900 -0.260 0.000 0.960 663 Y CA -0.458 57.385 58.100 -0.429 0.000 1.130 663 Y CB 1.001 39.269 38.460 -0.321 0.000 1.164 663 Y HN 0.686 nan 8.280 nan 0.000 0.458 678 P HA -0.130 nan 4.420 nan 0.000 0.216 678 P C 0.991 178.041 177.300 -0.415 0.000 1.153 678 P CA 1.120 63.978 63.100 -0.403 0.000 0.844 678 P CB 0.245 31.594 31.700 -0.585 0.000 0.787 679 H N 0.054 119.008 119.070 -0.193 0.000 2.326 679 H HA -0.030 4.522 4.556 -0.006 0.000 0.301 679 H C 2.233 177.509 175.328 -0.087 0.000 1.081 679 H CA 1.012 56.983 56.048 -0.128 0.000 1.334 679 H CB -1.083 28.652 29.762 -0.045 0.000 1.385 679 H HN -0.057 nan 8.280 nan 0.000 0.504 680 V N 1.354 121.299 119.914 0.052 0.000 2.546 680 V HA -0.273 3.843 4.120 -0.006 0.000 0.254 680 V C 2.675 178.759 176.094 -0.016 0.000 1.076 680 V CA 1.469 63.779 62.300 0.018 0.000 1.087 680 V CB -0.993 30.833 31.823 0.006 0.000 0.674 680 V HN 0.467 nan 8.190 nan 0.000 0.470 681 A N -0.011 122.773 122.820 -0.061 0.000 1.843 681 A HA -0.099 4.218 4.320 -0.006 0.000 0.213 681 A C 2.301 179.849 177.584 -0.060 0.000 1.202 681 A CA 1.635 53.627 52.037 -0.076 0.000 0.607 681 A CB -0.690 18.233 19.000 -0.129 0.000 0.847 681 A HN 0.323 nan 8.150 nan 0.000 0.445 682 V N 0.365 120.231 119.914 -0.081 0.000 2.546 682 V HA -0.266 3.851 4.120 -0.006 0.000 0.254 682 V C 2.748 178.849 176.094 0.011 0.000 1.076 682 V CA 1.765 64.047 62.300 -0.029 0.000 1.087 682 V CB -1.412 30.417 31.823 0.009 0.000 0.674 682 V HN 0.583 nan 8.190 nan 0.000 0.470 683 A N -0.790 122.039 122.820 0.015 0.000 2.239 683 A HA -0.072 4.244 4.320 -0.006 0.000 0.209 683 A C 2.221 179.813 177.584 0.013 0.000 1.171 683 A CA 1.153 53.203 52.037 0.022 0.000 0.768 683 A CB -0.245 18.771 19.000 0.026 0.000 0.790 683 A HN 0.613 nan 8.150 nan 0.000 0.478 684 K N -0.823 119.579 120.400 0.004 0.000 2.161 684 K HA 0.127 4.443 4.320 -0.006 0.000 0.205 684 K C 1.656 178.259 176.600 0.005 0.000 1.035 684 K CA 0.270 56.558 56.287 0.003 0.000 0.970 684 K CB -0.007 32.491 32.500 -0.004 0.000 0.866 684 K HN 0.217 nan 8.250 nan 0.000 0.461 685 R N 0.799 121.300 120.500 0.002 0.000 2.339 685 R HA 0.001 4.337 4.340 -0.006 0.000 0.199 685 R C 1.437 177.745 176.300 0.013 0.000 1.018 685 R CA 0.387 56.491 56.100 0.007 0.000 1.036 685 R CB 0.041 30.343 30.300 0.003 0.000 0.899 685 R HN 0.082 nan 8.270 nan 0.000 0.473 686 L N -0.943 120.290 121.223 0.016 0.000 2.445 686 L HA 0.253 4.589 4.340 -0.006 0.000 0.207 686 L C 1.828 178.709 176.870 0.019 0.000 1.053 686 L CA 0.952 55.805 54.840 0.022 0.000 0.841 686 L CB -0.073 42.004 42.059 0.029 0.000 1.074 686 L HN -0.031 nan 8.230 nan 0.000 0.479 687 A N -0.756 122.074 122.820 0.017 0.000 2.239 687 A HA 0.263 4.579 4.320 -0.006 0.000 0.209 687 A C 2.095 179.686 177.584 0.013 0.000 1.171 687 A CA 1.088 53.134 52.037 0.015 0.000 0.768 687 A CB -0.673 18.335 19.000 0.014 0.000 0.790 687 A HN 0.419 nan 8.150 nan 0.000 0.478 688 A N 0.244 123.071 122.820 0.012 0.000 1.871 688 A HA 0.048 4.364 4.320 -0.006 0.000 0.211 688 A C 1.941 179.531 177.584 0.010 0.000 1.207 688 A CA 0.574 52.618 52.037 0.010 0.000 0.620 688 A CB -0.271 18.735 19.000 0.011 0.000 0.860 688 A HN 0.440 nan 8.150 nan 0.000 0.450 689 R N -0.317 120.190 120.500 0.012 0.000 2.366 689 R HA 0.103 4.439 4.340 -0.006 0.000 0.201 689 R C 0.984 177.290 176.300 0.010 0.000 1.057 689 R CA 0.476 56.583 56.100 0.011 0.000 1.086 689 R CB -0.489 29.819 30.300 0.013 0.000 0.914 689 R HN 0.728 nan 8.270 nan 0.000 0.476 690 G N 1.197 110.003 108.800 0.011 0.000 2.176 690 G HA2 -0.220 3.736 3.960 -0.006 0.000 0.252 690 G HA3 -0.220 3.736 3.960 -0.006 0.000 0.252 690 G C -0.035 174.872 174.900 0.013 0.000 1.024 690 G CA -0.292 44.814 45.100 0.010 0.000 0.755 690 G HN 0.186 nan 8.290 nan 0.000 0.507 691 I N 0.840 121.419 120.570 0.015 0.000 2.328 691 I HA 0.321 4.487 4.170 -0.006 0.000 0.287 691 I C 0.741 176.870 176.117 0.021 0.000 1.012 691 I CA -0.830 60.481 61.300 0.019 0.000 1.195 691 I CB 1.016 39.029 38.000 0.022 0.000 1.350 691 I HN 0.086 nan 8.210 nan 0.000 0.464 692 K N 6.220 126.632 120.400 0.021 0.000 2.154 692 K HA 0.583 4.899 4.320 -0.006 0.000 0.264 692 K C -0.390 176.224 176.600 0.023 0.000 1.008 692 K CA -0.488 55.812 56.287 0.022 0.000 0.937 692 K CB 2.088 34.602 32.500 0.022 0.000 1.002 692 K HN 0.519 nan 8.250 nan 0.000 0.469 693 I N 1.541 122.124 120.570 0.022 0.000 2.534 693 I HA 0.312 4.478 4.170 -0.006 0.000 0.288 693 I C -0.779 175.347 176.117 0.016 0.000 1.077 693 I CA -0.550 60.762 61.300 0.021 0.000 1.051 693 I CB 1.219 39.233 38.000 0.023 0.000 1.234 693 I HN 0.639 nan 8.210 nan 0.000 0.425 694 R N 6.422 126.930 120.500 0.013 0.000 3.307 694 R HA 0.554 4.891 4.340 -0.006 0.000 0.227 694 R C -1.602 174.698 176.300 0.000 0.000 1.645 694 R CA -1.059 55.048 56.100 0.010 0.000 1.015 694 R CB 0.023 30.334 30.300 0.018 0.000 1.832 694 R HN 0.456 nan 8.270 nan 0.000 0.533 695 P HA -0.058 nan 4.420 nan 0.000 0.223 695 P C 0.465 177.756 177.300 -0.015 0.000 1.151 695 P CA 1.143 64.236 63.100 -0.011 0.000 0.787 695 P CB 0.144 31.841 31.700 -0.005 0.000 0.788 696 G N -0.097 108.695 108.800 -0.015 0.000 4.294 696 G HA2 0.314 4.271 3.960 -0.006 0.000 0.301 696 G HA3 0.314 4.271 3.960 -0.006 0.000 0.301 696 G C -0.178 174.704 174.900 -0.030 0.000 1.321 696 G CA -0.069 45.017 45.100 -0.025 0.000 1.190 696 G HN 0.163 nan 8.290 nan 0.000 0.600 697 T N -0.691 113.852 114.554 -0.019 0.000 2.927 697 T HA 0.385 4.731 4.350 -0.006 0.000 0.286 697 T C 0.013 174.714 174.700 0.001 0.000 1.040 697 T CA -0.591 61.501 62.100 -0.013 0.000 1.010 697 T CB 2.294 71.164 68.868 0.003 0.000 1.177 697 T HN -0.132 nan 8.240 nan 0.000 0.546 698 V N 2.072 121.992 119.914 0.010 0.000 2.403 698 V HA 0.258 4.374 4.120 -0.006 0.000 0.265 698 V C -0.105 176.016 176.094 0.046 0.000 1.034 698 V CA 0.118 62.440 62.300 0.036 0.000 1.036 698 V CB -0.272 31.573 31.823 0.037 0.000 1.032 698 V HN 0.636 nan 8.190 nan 0.000 0.478 699 I N 6.219 126.819 120.570 0.049 0.000 2.495 699 I HA 0.381 4.548 4.170 -0.006 0.000 0.277 699 I C 0.168 176.200 176.117 -0.141 0.000 1.045 699 I CA -0.046 61.287 61.300 0.055 0.000 1.135 699 I CB 1.092 39.203 38.000 0.186 0.000 1.241 699 I HN 0.634 nan 8.210 nan 0.000 0.469 700 S N 6.632 122.183 115.700 -0.248 0.000 2.438 700 S HA 0.646 5.112 4.470 -0.006 0.000 0.316 700 S C -0.662 173.719 174.600 -0.365 0.000 1.084 700 S CA -0.495 57.310 58.200 -0.657 0.000 1.107 700 S CB 0.891 63.647 63.200 -0.742 0.000 0.981 700 S HN 0.601 nan 8.310 nan 0.000 0.466 701 Y N 1.210 121.335 120.300 -0.292 0.000 2.876 701 Y HA 0.832 5.378 4.550 -0.006 0.000 0.317 701 Y C -0.930 174.862 175.900 -0.180 0.000 1.369 701 Y CA -2.059 55.941 58.100 -0.168 0.000 1.101 701 Y CB 0.901 39.283 38.460 -0.130 0.000 1.346 701 Y HN 0.676 nan 8.280 nan 0.000 0.505 702 I N 1.019 121.734 120.570 0.241 0.000 2.722 702 I HA 0.533 4.700 4.170 -0.006 0.000 0.292 702 I C -1.656 174.547 176.117 0.142 0.000 1.267 702 I CA -1.080 60.302 61.300 0.136 0.000 1.036 702 I CB 2.050 40.035 38.000 -0.025 0.000 1.281 702 I HN 0.568 nan 8.210 nan 0.000 0.423 703 V N 7.304 127.326 119.914 0.179 0.000 2.583 703 V HA 0.372 4.489 4.120 -0.006 0.000 0.287 703 V C 0.292 176.475 176.094 0.148 0.000 1.051 703 V CA -0.117 62.202 62.300 0.032 0.000 1.010 703 V CB 1.149 32.835 31.823 -0.228 0.000 0.988 703 V HN 0.498 nan 8.190 nan 0.000 0.478 704 L N 3.240 124.507 121.223 0.073 0.000 2.271 704 L HA 0.616 4.952 4.340 -0.006 0.000 0.265 704 L C 0.020 176.957 176.870 0.113 0.000 1.013 704 L CA -1.050 53.873 54.840 0.139 0.000 0.820 704 L CB 1.600 43.725 42.059 0.109 0.000 1.352 704 L HN 0.473 nan 8.230 nan 0.000 0.443 705 K N 0.109 120.585 120.400 0.127 0.000 2.258 705 K HA 0.568 4.884 4.320 -0.006 0.000 0.284 705 K C -0.493 176.144 176.600 0.061 0.000 1.051 705 K CA -0.139 56.208 56.287 0.101 0.000 0.923 705 K CB 1.131 33.691 32.500 0.099 0.000 1.046 705 K HN 0.766 nan 8.250 nan 0.000 0.474 706 G N 2.672 111.498 108.800 0.044 0.000 2.695 706 G HA2 0.305 4.262 3.960 -0.006 0.000 0.290 706 G HA3 0.305 4.262 3.960 -0.006 0.000 0.290 706 G C -2.199 172.713 174.900 0.020 0.000 1.410 706 G CA -0.995 44.120 45.100 0.025 0.000 0.844 706 G HN 0.564 nan 8.290 nan 0.000 0.478 707 P HA 0.154 nan 4.420 nan 0.000 0.274 707 P C 0.639 177.944 177.300 0.008 0.000 1.370 707 P CA 0.837 63.943 63.100 0.011 0.000 0.760 707 P CB 0.154 31.858 31.700 0.007 0.000 1.308 708 G N -0.476 108.329 108.800 0.008 0.000 2.871 708 G HA2 0.317 4.273 3.960 -0.006 0.000 0.282 708 G HA3 0.317 4.273 3.960 -0.006 0.000 0.282 708 G C -0.684 174.222 174.900 0.010 0.000 1.212 708 G CA -0.741 44.362 45.100 0.005 0.000 0.812 708 G HN -0.124 nan 8.290 nan 0.000 0.547 709 R N -0.206 120.298 120.500 0.006 0.000 2.740 709 R HA 0.024 4.360 4.340 -0.006 0.000 0.263 709 R C 1.679 177.991 176.300 0.021 0.000 0.997 709 R CA -0.035 56.073 56.100 0.014 0.000 1.108 709 R CB 0.267 30.571 30.300 0.007 0.000 0.969 709 R HN 0.233 nan 8.270 nan 0.000 0.431 710 V N 1.004 120.946 119.914 0.048 0.000 3.026 710 V HA -0.111 4.006 4.120 -0.006 0.000 0.265 710 V C 1.585 177.727 176.094 0.080 0.000 1.121 710 V CA 2.219 64.567 62.300 0.082 0.000 1.142 710 V CB -0.407 31.485 31.823 0.117 0.000 0.730 710 V HN 0.914 nan 8.190 nan 0.000 0.503 711 G N -0.846 107.968 108.800 0.023 0.000 4.379 711 G HA2 0.279 4.236 3.960 -0.006 0.000 0.290 711 G HA3 0.279 4.236 3.960 -0.006 0.000 0.290 711 G C -0.168 174.610 174.900 -0.204 0.000 1.065 711 G CA -0.168 44.863 45.100 -0.114 0.000 0.833 711 G HN 0.434 nan 8.290 nan 0.000 0.512 712 D N -0.259 120.053 120.400 -0.147 0.000 2.469 712 D HA 0.160 4.796 4.640 -0.006 0.000 0.215 712 D C 0.884 177.086 176.300 -0.163 0.000 1.154 712 D CA -0.118 53.787 54.000 -0.158 0.000 0.832 712 D CB 0.759 41.504 40.800 -0.091 0.000 1.008 712 D HN 0.158 nan 8.370 nan 0.000 0.506 713 R N 1.295 121.699 120.500 -0.159 0.000 2.352 713 R HA 0.717 5.053 4.340 -0.006 0.000 0.304 713 R C -1.354 174.853 176.300 -0.156 0.000 1.104 713 R CA -0.285 55.739 56.100 -0.127 0.000 0.991 713 R CB 0.657 30.923 30.300 -0.058 0.000 1.140 713 R HN 0.036 nan 8.270 nan 0.000 0.540 714 A N 4.699 127.391 122.820 -0.213 0.000 2.479 714 A HA 0.818 5.135 4.320 -0.006 0.000 0.296 714 A C -0.780 176.714 177.584 -0.149 0.000 1.121 714 A CA -0.895 51.013 52.037 -0.215 0.000 0.743 714 A CB 1.349 20.082 19.000 -0.446 0.000 1.323 714 A HN 0.724 nan 8.150 nan 0.000 0.415 715 I N -2.843 117.683 120.570 -0.073 0.000 3.006 715 I HA 0.615 4.781 4.170 -0.006 0.000 0.306 715 I C -3.105 173.039 176.117 0.046 0.000 1.250 715 I CA -2.864 58.414 61.300 -0.037 0.000 0.996 715 I CB 2.123 40.065 38.000 -0.097 0.000 1.261 715 I HN 0.246 nan 8.210 nan 0.000 0.442 716 P HA 0.005 nan 4.420 nan 0.000 0.264 716 P C 0.140 177.505 177.300 0.108 0.000 1.183 716 P CA 0.110 63.261 63.100 0.085 0.000 0.763 716 P CB 0.211 31.945 31.700 0.057 0.000 0.807 717 F N 3.331 123.245 119.950 -0.061 0.000 2.307 717 F HA -0.232 4.291 4.527 -0.006 0.000 0.301 717 F C 1.560 177.375 175.800 0.025 0.000 1.076 717 F CA 1.647 59.602 58.000 -0.075 0.000 1.383 717 F CB -0.384 38.527 39.000 -0.149 0.000 1.055 717 F HN 0.313 nan 8.300 nan 0.000 0.526 718 D N 0.442 120.842 120.400 0.000 0.000 2.088 718 D HA -0.204 4.433 4.640 -0.006 0.000 0.191 718 D C 0.647 176.915 176.300 -0.054 0.000 0.992 718 D CA 1.450 55.421 54.000 -0.049 0.000 0.831 718 D CB -0.614 40.192 40.800 0.009 0.000 0.973 718 D HN 0.435 nan 8.370 nan 0.000 0.447 719 E N 0.191 120.394 120.200 0.005 0.000 1.858 719 E HA 0.153 4.499 4.350 -0.006 0.000 0.278 719 E C -0.657 176.013 176.600 0.116 0.000 1.172 719 E CA -0.133 56.294 56.400 0.045 0.000 1.127 719 E CB -0.397 29.325 29.700 0.036 0.000 1.084 719 E HN 0.074 nan 8.360 nan 0.000 0.455 720 F N 2.171 122.076 119.950 -0.074 0.000 2.607 720 F HA 0.267 4.791 4.527 -0.006 0.000 0.322 720 F C -1.494 174.324 175.800 0.030 0.000 1.176 720 F CA -1.313 56.685 58.000 -0.003 0.000 0.977 720 F CB 1.771 40.645 39.000 -0.210 0.000 1.242 720 F HN 0.022 nan 8.300 nan 0.000 0.465 721 D N 7.589 127.660 120.400 -0.549 0.000 2.629 721 D HA 0.452 5.088 4.640 -0.006 0.000 0.250 721 D C -2.167 173.713 176.300 -0.699 0.000 1.126 721 D CA -2.267 51.422 54.000 -0.519 0.000 0.852 721 D CB 2.672 43.284 40.800 -0.314 0.000 1.335 721 D HN 0.243 nan 8.370 nan 0.000 0.518 722 P HA 0.028 nan 4.420 nan 0.000 0.261 722 P C 0.086 177.252 177.300 -0.224 0.000 1.297 722 P CA 0.414 63.332 63.100 -0.304 0.000 0.757 722 P CB 0.225 31.853 31.700 -0.120 0.000 1.149 723 A N -1.072 121.585 122.820 -0.272 0.000 2.710 723 A HA 0.152 4.469 4.320 -0.006 0.000 0.212 723 A C 1.781 179.213 177.584 -0.253 0.000 1.358 723 A CA -0.089 51.821 52.037 -0.211 0.000 1.048 723 A CB 0.100 19.003 19.000 -0.162 0.000 1.345 723 A HN 0.109 nan 8.150 nan 0.000 0.583 724 K N -0.296 119.880 120.400 -0.374 0.000 2.399 724 K HA 0.177 4.493 4.320 -0.006 0.000 0.196 724 K C -0.524 175.693 176.600 -0.639 0.000 1.103 724 K CA 0.090 56.073 56.287 -0.506 0.000 0.986 724 K CB 0.344 32.466 32.500 -0.629 0.000 0.952 724 K HN 0.497 nan 8.250 nan 0.000 0.541 725 H N 0.511 119.456 119.070 -0.208 0.000 2.679 725 H HA 0.403 4.956 4.556 -0.006 0.000 0.360 725 H C -0.496 174.800 175.328 -0.053 0.000 1.105 725 H CA -0.785 55.206 56.048 -0.095 0.000 1.196 725 H CB 1.501 31.257 29.762 -0.010 0.000 1.636 725 H HN -0.038 nan 8.280 nan 0.000 0.531 726 R N 1.390 121.971 120.500 0.136 0.000 2.875 726 R HA 0.318 4.655 4.340 -0.006 0.000 0.251 726 R C -0.709 175.724 176.300 0.221 0.000 1.123 726 R CA -1.020 55.091 56.100 0.019 0.000 1.064 726 R CB 0.852 31.006 30.300 -0.243 0.000 1.205 726 R HN 0.621 nan 8.270 nan 0.000 0.503 727 Y N -1.912 118.525 120.300 0.228 0.000 2.377 727 Y HA 0.347 4.894 4.550 -0.006 0.000 0.339 727 Y C -0.039 176.022 175.900 0.269 0.000 1.011 727 Y CA -1.663 56.566 58.100 0.213 0.000 1.093 727 Y CB 0.800 39.303 38.460 0.072 0.000 1.201 727 Y HN 0.432 nan 8.280 nan 0.000 0.455 728 D N 3.507 124.179 120.400 0.454 0.000 2.426 728 D HA 0.033 4.669 4.640 -0.006 0.000 0.271 728 D C 1.209 177.806 176.300 0.495 0.000 1.376 728 D CA 0.800 55.042 54.000 0.403 0.000 1.149 728 D CB 0.694 41.688 40.800 0.322 0.000 1.118 728 D HN 0.900 nan 8.370 nan 0.000 0.529 729 A N 3.946 126.993 122.820 0.380 0.000 1.948 729 A HA -0.229 4.087 4.320 -0.006 0.000 0.220 729 A C 1.993 179.723 177.584 0.243 0.000 1.177 729 A CA 1.595 53.778 52.037 0.242 0.000 0.636 729 A CB -0.294 18.605 19.000 -0.168 0.000 0.815 729 A HN 0.669 nan 8.150 nan 0.000 0.449 730 E N -2.037 118.294 120.200 0.217 0.000 2.285 730 E HA -0.174 4.173 4.350 -0.006 0.000 0.194 730 E C 1.675 178.396 176.600 0.202 0.000 0.997 730 E CA 0.778 57.281 56.400 0.171 0.000 0.845 730 E CB -0.235 29.541 29.700 0.128 0.000 0.782 730 E HN 0.742 nan 8.360 nan 0.000 0.491 731 Y N -0.051 120.359 120.300 0.184 0.000 2.181 731 Y HA -0.273 4.273 4.550 -0.006 0.000 0.288 731 Y C 1.404 177.328 175.900 0.040 0.000 1.146 731 Y CA 1.840 60.002 58.100 0.103 0.000 1.164 731 Y CB -0.330 38.196 38.460 0.109 0.000 0.982 731 Y HN 0.096 nan 8.280 nan 0.000 0.515 732 Y N -0.245 120.082 120.300 0.045 0.000 2.220 732 Y HA -0.173 4.374 4.550 -0.006 0.000 0.291 732 Y C 2.470 178.311 175.900 -0.098 0.000 1.129 732 Y CA 1.552 59.610 58.100 -0.069 0.000 1.161 732 Y CB -0.608 37.854 38.460 0.004 0.000 0.997 732 Y HN 0.110 nan 8.280 nan 0.000 0.522 733 I N -0.642 119.994 120.570 0.111 0.000 2.315 733 I HA -0.226 3.940 4.170 -0.006 0.000 0.248 733 I C 2.080 178.184 176.117 -0.022 0.000 1.117 733 I CA 1.505 62.830 61.300 0.041 0.000 1.404 733 I CB -0.061 37.970 38.000 0.052 0.000 1.071 733 I HN 0.163 nan 8.210 nan 0.000 0.419 734 E N 0.655 120.822 120.200 -0.055 0.000 2.094 734 E HA -0.115 4.231 4.350 -0.006 0.000 0.193 734 E C 1.804 178.308 176.600 -0.160 0.000 0.950 734 E CA 0.640 56.994 56.400 -0.078 0.000 0.842 734 E CB -0.133 29.544 29.700 -0.039 0.000 0.816 734 E HN 0.215 nan 8.360 nan 0.000 0.465 735 N N -0.013 118.496 118.700 -0.318 0.000 2.142 735 N HA -0.172 4.564 4.740 -0.006 0.000 0.186 735 N C 1.721 177.026 175.510 -0.343 0.000 1.023 735 N CA 1.762 54.573 53.050 -0.399 0.000 0.852 735 N CB 0.075 38.103 38.487 -0.764 0.000 0.998 735 N HN 0.090 nan 8.380 nan 0.000 0.424 736 Q N -0.999 118.563 119.800 -0.398 0.000 2.252 736 Q HA 0.216 4.552 4.340 -0.006 0.000 0.195 736 Q C 2.014 177.951 176.000 -0.105 0.000 0.974 736 Q CA 0.591 56.246 55.803 -0.247 0.000 0.846 736 Q CB 0.078 28.628 28.738 -0.313 0.000 0.943 736 Q HN 0.128 nan 8.270 nan 0.000 0.516 737 V N 1.218 121.090 119.914 -0.070 0.000 2.261 737 V HA -0.270 3.846 4.120 -0.006 0.000 0.246 737 V C 2.220 178.301 176.094 -0.021 0.000 1.047 737 V CA 1.669 63.959 62.300 -0.018 0.000 1.015 737 V CB -0.572 31.259 31.823 0.013 0.000 0.642 737 V HN 0.354 nan 8.190 nan 0.000 0.446 738 L N 0.639 121.845 121.223 -0.029 0.000 2.005 738 L HA -0.068 4.268 4.340 -0.006 0.000 0.207 738 L C -0.090 176.770 176.870 -0.016 0.000 1.072 738 L CA 1.523 56.352 54.840 -0.019 0.000 0.744 738 L CB -1.893 40.157 42.059 -0.015 0.000 0.895 738 L HN 0.355 nan 8.230 nan 0.000 0.433 739 P HA -0.122 nan 4.420 nan 0.000 0.242 739 P C 0.658 177.952 177.300 -0.009 0.000 1.198 739 P CA 1.247 64.338 63.100 -0.016 0.000 0.756 739 P CB 0.090 31.773 31.700 -0.028 0.000 0.911 740 A N -0.225 122.589 122.820 -0.010 0.000 2.303 740 A HA 0.209 4.525 4.320 -0.006 0.000 0.217 740 A C 1.661 179.244 177.584 -0.003 0.000 1.205 740 A CA 0.656 52.691 52.037 -0.005 0.000 0.875 740 A CB -0.139 18.861 19.000 0.000 0.000 0.910 740 A HN 0.192 nan 8.150 nan 0.000 0.501 741 V N -5.093 114.820 119.914 -0.002 0.000 3.392 741 V HA 0.202 4.318 4.120 -0.006 0.000 0.285 741 V C 1.167 177.267 176.094 0.010 0.000 1.582 741 V CA 0.588 62.887 62.300 -0.001 0.000 1.034 741 V CB -0.383 31.428 31.823 -0.020 0.000 0.846 741 V HN 0.290 nan 8.190 nan 0.000 0.431 742 E N 1.408 121.617 120.200 0.015 0.000 2.058 742 E HA -0.278 4.068 4.350 -0.006 0.000 0.194 742 E C 2.162 178.790 176.600 0.047 0.000 0.997 742 E CA 1.988 58.405 56.400 0.029 0.000 0.801 742 E CB -0.099 29.615 29.700 0.024 0.000 0.746 742 E HN 0.510 nan 8.360 nan 0.000 0.450 743 R N 1.077 121.605 120.500 0.047 0.000 2.096 743 R HA -0.087 4.250 4.340 -0.006 0.000 0.235 743 R C 2.123 178.476 176.300 0.088 0.000 1.127 743 R CA 1.041 57.178 56.100 0.063 0.000 0.968 743 R CB -0.346 29.988 30.300 0.057 0.000 0.861 743 R HN 0.177 nan 8.270 nan 0.000 0.440 744 I N -0.074 120.552 120.570 0.093 0.000 2.179 744 I HA -0.280 3.887 4.170 -0.006 0.000 0.242 744 I C 1.851 178.044 176.117 0.126 0.000 1.088 744 I CA 1.276 62.651 61.300 0.125 0.000 1.357 744 I CB -0.230 37.836 38.000 0.110 0.000 1.051 744 I HN 0.164 nan 8.210 nan 0.000 0.409 745 L N 0.050 121.327 121.223 0.091 0.000 2.291 745 L HA -0.083 4.253 4.340 -0.006 0.000 0.214 745 L C 2.587 179.588 176.870 0.218 0.000 1.120 745 L CA 0.406 55.326 54.840 0.134 0.000 0.799 745 L CB -0.587 41.474 42.059 0.003 0.000 0.925 745 L HN 0.237 nan 8.230 nan 0.000 0.446 746 R N 1.184 121.767 120.500 0.139 0.000 2.189 746 R HA -0.091 4.246 4.340 -0.006 0.000 0.223 746 R C 1.921 178.265 176.300 0.073 0.000 1.092 746 R CA 1.313 57.479 56.100 0.111 0.000 0.989 746 R CB -0.150 30.194 30.300 0.074 0.000 0.876 746 R HN 0.331 nan 8.270 nan 0.000 0.457 747 A N -0.824 122.021 122.820 0.043 0.000 2.067 747 A HA 0.006 4.322 4.320 -0.006 0.000 0.217 747 A C 1.185 178.581 177.584 -0.314 0.000 1.156 747 A CA 0.445 52.406 52.037 -0.128 0.000 0.683 747 A CB -0.196 18.686 19.000 -0.197 0.000 0.808 747 A HN 0.256 nan 8.150 nan 0.000 0.455 748 F N -0.754 119.201 119.950 0.009 0.000 2.641 748 F HA 0.391 4.914 4.527 -0.006 0.000 0.302 748 F C 1.694 177.557 175.800 0.105 0.000 1.098 748 F CA 0.563 58.594 58.000 0.053 0.000 1.318 748 F CB 0.447 39.472 39.000 0.042 0.000 1.035 748 F HN 0.321 nan 8.300 nan 0.000 0.551 749 G N -1.036 107.842 108.800 0.130 0.000 2.176 749 G HA2 -0.284 3.672 3.960 -0.006 0.000 0.232 749 G HA3 -0.284 3.672 3.960 -0.006 0.000 0.232 749 G C -0.074 174.726 174.900 -0.166 0.000 0.986 749 G CA -0.492 44.577 45.100 -0.051 0.000 0.643 749 G HN 0.261 nan 8.290 nan 0.000 0.522 750 Y N 0.287 120.613 120.300 0.042 0.000 2.432 750 Y HA 0.841 5.387 4.550 -0.006 0.000 0.322 750 Y C 1.172 177.084 175.900 0.020 0.000 1.246 750 Y CA -0.749 57.366 58.100 0.026 0.000 1.268 750 Y CB 0.898 39.371 38.460 0.021 0.000 1.276 750 Y HN 0.145 nan 8.280 nan 0.000 0.499 751 R N 0.017 120.618 120.500 0.167 0.000 2.888 751 R HA 0.294 4.631 4.340 -0.006 0.000 0.264 751 R C 1.005 177.359 176.300 0.089 0.000 1.045 751 R CA -1.047 55.111 56.100 0.098 0.000 0.962 751 R CB 1.860 32.191 30.300 0.052 0.000 1.210 751 R HN 0.720 nan 8.270 nan 0.000 0.479 752 K N 0.759 121.194 120.400 0.058 0.000 2.071 752 K HA -0.304 4.013 4.320 -0.006 0.000 0.217 752 K C 0.982 177.607 176.600 0.042 0.000 1.054 752 K CA 2.302 58.614 56.287 0.042 0.000 0.937 752 K CB -0.230 32.288 32.500 0.030 0.000 0.719 752 K HN 0.552 nan 8.250 nan 0.000 0.454 753 E N 0.987 121.212 120.200 0.043 0.000 2.209 753 E HA -0.142 4.204 4.350 -0.006 0.000 0.196 753 E C 0.797 177.427 176.600 0.050 0.000 0.993 753 E CA 1.173 57.597 56.400 0.039 0.000 0.819 753 E CB -0.124 29.595 29.700 0.032 0.000 0.745 753 E HN 0.443 nan 8.360 nan 0.000 0.477 754 D N 0.092 120.539 120.400 0.078 0.000 2.434 754 D HA 0.064 4.700 4.640 -0.006 0.000 0.232 754 D C 1.003 177.348 176.300 0.075 0.000 1.166 754 D CA 0.366 54.429 54.000 0.104 0.000 0.830 754 D CB 0.437 41.364 40.800 0.212 0.000 0.960 754 D HN 0.235 nan 8.370 nan 0.000 0.497 755 L N -0.882 120.366 121.223 0.042 0.000 2.840 755 L HA 0.215 4.551 4.340 -0.006 0.000 0.249 755 L C 1.087 177.961 176.870 0.006 0.000 1.119 755 L CA -0.179 54.668 54.840 0.011 0.000 0.930 755 L CB 0.544 42.607 42.059 0.006 0.000 1.295 755 L HN -0.225 nan 8.230 nan 0.000 0.534 756 R N 0.000 120.509 120.500 0.015 0.000 2.786 756 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 756 R CA 0.000 56.108 56.100 0.013 0.000 0.921 756 R CB 0.000 30.310 30.300 0.016 0.000 0.687 756 R HN 0.000 nan 8.270 nan 0.000 0.535