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 1d5a_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 DIETLAHAGA DATA SEQUENCE AAGAGPILMI SYADEEGARV ITWKNIDLPY VESVSTEKEM IKRFLKVIQE DATA SEQUENCE KDPDVLITYN GDNFDFAYLK KRSEMLGVKF ILGRDGSEPK IQRMGDRFAV DATA SEQUENCE EVKGRIHFDL YPVIRRTINL PTYTLETVYE PVFGQPAEKV YAEEIAEAWA DATA SEQUENCE SGEGLERVAR YSMEDAKATY ELGKEFFPME AQLSRLVGQS LWDVSRSSTG DATA SEQUENCE NLVEWFLLRK AYERNDVAPN KPDERELARR TESYAGGYVK 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 VIYEAXXXXX XXXXXXGPHV AXXXXXXXXX XXXAAATVIS 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 0.000 176.326 176.300 0.044 0.000 1.140 1 M CA 0.000 55.322 55.300 0.038 0.000 0.988 1 M CB 0.000 32.635 32.600 0.058 0.000 1.302 2 I N 6.116 126.705 120.570 0.032 0.000 2.471 2 I HA 0.089 4.257 4.170 -0.004 0.000 0.286 2 I C 0.726 176.886 176.117 0.072 0.000 1.079 2 I CA 0.162 61.487 61.300 0.041 0.000 1.398 2 I CB 0.784 38.793 38.000 0.015 0.000 1.403 2 I HN 0.905 nan 8.210 nan 0.000 0.530 3 L N 3.693 124.989 121.223 0.120 0.000 2.316 3 L HA 0.215 4.553 4.340 -0.004 0.000 0.207 3 L C 0.544 177.486 176.870 0.121 0.000 1.070 3 L CA 0.656 55.576 54.840 0.133 0.000 0.820 3 L CB 0.042 42.207 42.059 0.176 0.000 0.992 3 L HN 0.622 nan 8.230 nan 0.000 0.466 4 D N -1.653 118.851 120.400 0.173 0.000 2.809 4 D HA 0.637 5.274 4.640 -0.004 0.000 0.336 4 D C -1.950 174.511 176.300 0.267 0.000 1.367 4 D CA 0.058 54.157 54.000 0.165 0.000 0.815 4 D CB 1.792 42.636 40.800 0.073 0.000 1.381 4 D HN -0.026 nan 8.370 nan 0.000 0.471 5 A N 0.603 123.552 122.820 0.214 0.000 2.577 5 A HA 0.685 5.003 4.320 -0.004 0.000 0.297 5 A C -1.679 175.988 177.584 0.138 0.000 1.060 5 A CA -0.219 51.907 52.037 0.149 0.000 0.697 5 A CB 1.666 20.689 19.000 0.037 0.000 1.281 5 A HN 0.658 nan 8.150 nan 0.000 0.402 6 D N -0.906 119.565 120.400 0.120 0.000 2.946 6 D HA 0.636 5.273 4.640 -0.004 0.000 0.337 6 D C -0.769 175.642 176.300 0.185 0.000 1.332 6 D CA -0.048 54.041 54.000 0.148 0.000 0.935 6 D CB 0.367 41.243 40.800 0.125 0.000 1.440 6 D HN 1.190 nan 8.370 nan 0.000 0.540 7 Y N -1.169 119.185 120.300 0.090 0.000 2.615 7 Y HA 0.770 5.318 4.550 -0.004 0.000 0.341 7 Y C -1.004 174.966 175.900 0.117 0.000 1.089 7 Y CA -1.334 56.834 58.100 0.112 0.000 1.049 7 Y CB 1.377 39.986 38.460 0.248 0.000 1.296 7 Y HN 0.660 nan 8.280 nan 0.000 0.470 8 I N -0.803 119.927 120.570 0.266 0.000 3.174 8 I HA 0.846 5.013 4.170 -0.004 0.000 0.313 8 I C -1.265 175.029 176.117 0.295 0.000 1.155 8 I CA -1.129 60.260 61.300 0.149 0.000 0.977 8 I CB 2.682 40.756 38.000 0.124 0.000 1.248 8 I HN 0.674 nan 8.210 nan 0.000 0.453 9 T N 1.603 116.288 114.554 0.218 0.000 2.807 9 T HA 0.404 4.751 4.350 -0.004 0.000 0.279 9 T C -0.908 173.865 174.700 0.122 0.000 0.993 9 T CA -0.383 61.857 62.100 0.234 0.000 0.970 9 T CB 1.506 70.528 68.868 0.258 0.000 0.950 9 T HN 0.687 nan 8.240 nan 0.000 0.441 10 E N 2.207 122.471 120.200 0.106 0.000 2.216 10 E HA 0.271 4.619 4.350 -0.004 0.000 0.260 10 E C -0.856 175.772 176.600 0.047 0.000 0.880 10 E CA -0.581 55.852 56.400 0.056 0.000 0.765 10 E CB 0.593 30.319 29.700 0.042 0.000 1.174 10 E HN 0.579 nan 8.360 nan 0.000 0.417 11 D N 3.605 124.020 120.400 0.025 0.000 2.751 11 D HA -0.215 4.423 4.640 -0.004 0.000 0.233 11 D C 0.720 177.033 176.300 0.022 0.000 1.149 11 D CA 1.716 55.726 54.000 0.016 0.000 0.682 11 D CB -1.247 39.562 40.800 0.015 0.000 1.068 11 D HN 0.979 nan 8.370 nan 0.000 0.429 12 G N -0.862 107.950 108.800 0.020 0.000 2.179 12 G HA2 -0.363 3.595 3.960 -0.004 0.000 0.260 12 G HA3 -0.363 3.595 3.960 -0.004 0.000 0.260 12 G C 0.256 175.211 174.900 0.092 0.000 0.977 12 G CA 0.745 45.850 45.100 0.008 0.000 0.641 12 G HN 0.489 nan 8.290 nan 0.000 0.533 13 K N 0.793 121.267 120.400 0.123 0.000 2.221 13 K HA 0.521 4.838 4.320 -0.004 0.000 0.258 13 K C -2.828 173.877 176.600 0.174 0.000 0.944 13 K CA -2.163 54.212 56.287 0.145 0.000 0.823 13 K CB 2.294 34.848 32.500 0.091 0.000 1.113 13 K HN -0.034 nan 8.250 nan 0.000 0.431 14 P HA 0.102 nan 4.420 nan 0.000 0.276 14 P C -1.091 176.309 177.300 0.168 0.000 1.235 14 P CA -0.432 62.681 63.100 0.020 0.000 0.772 14 P CB 0.746 32.166 31.700 -0.467 0.000 0.871 15 V N 5.143 125.208 119.914 0.251 0.000 2.482 15 V HA 0.260 4.378 4.120 -0.004 0.000 0.295 15 V C 0.154 176.378 176.094 0.216 0.000 1.026 15 V CA -0.728 61.704 62.300 0.220 0.000 0.856 15 V CB 1.630 33.571 31.823 0.196 0.000 1.001 15 V HN 0.437 nan 8.190 nan 0.000 0.424 16 I N 4.707 125.314 120.570 0.062 0.000 2.588 16 I HA 0.348 4.515 4.170 -0.004 0.000 0.283 16 I C 0.522 176.496 176.117 -0.238 0.000 1.119 16 I CA 0.191 61.383 61.300 -0.180 0.000 1.419 16 I CB 0.925 38.478 38.000 -0.745 0.000 1.394 16 I HN 0.606 nan 8.210 nan 0.000 0.562 17 R N 4.690 125.002 120.500 -0.313 0.000 2.439 17 R HA 0.569 4.906 4.340 -0.004 0.000 0.310 17 R C -1.118 174.784 176.300 -0.664 0.000 0.955 17 R CA -0.618 55.110 56.100 -0.620 0.000 0.853 17 R CB 2.109 32.013 30.300 -0.660 0.000 1.171 17 R HN 0.304 nan 8.270 nan 0.000 0.449 18 V N 4.914 124.433 119.914 -0.658 0.000 2.347 18 V HA 0.356 4.473 4.120 -0.004 0.000 0.280 18 V C -0.622 175.178 176.094 -0.489 0.000 1.021 18 V CA -0.663 61.391 62.300 -0.409 0.000 0.847 18 V CB 0.682 32.378 31.823 -0.211 0.000 0.990 18 V HN 0.550 nan 8.190 nan 0.000 0.444 19 F N 4.458 124.327 119.950 -0.135 0.000 2.424 19 F HA 0.515 5.040 4.527 -0.004 0.000 0.356 19 F C 0.704 176.443 175.800 -0.101 0.000 1.110 19 F CA -0.163 57.761 58.000 -0.126 0.000 1.161 19 F CB 0.602 39.632 39.000 0.049 0.000 1.115 19 F HN 0.329 nan 8.300 nan 0.000 0.507 20 K N 1.820 122.178 120.400 -0.070 0.000 2.352 20 K HA 0.638 4.956 4.320 -0.004 0.000 0.240 20 K C -0.996 175.604 176.600 0.001 0.000 1.017 20 K CA -1.487 54.779 56.287 -0.036 0.000 0.851 20 K CB 2.111 34.553 32.500 -0.096 0.000 1.261 20 K HN 0.200 nan 8.250 nan 0.000 0.451 21 K N 2.058 122.492 120.400 0.058 0.000 2.705 21 K HA 0.177 4.494 4.320 -0.004 0.000 0.238 21 K C -1.719 174.917 176.600 0.059 0.000 0.996 21 K CA -0.108 56.240 56.287 0.102 0.000 1.007 21 K CB 0.874 33.463 32.500 0.148 0.000 1.206 21 K HN 0.485 nan 8.250 nan 0.000 0.488 22 E N 3.061 123.283 120.200 0.036 0.000 2.185 22 E HA 0.280 4.627 4.350 -0.004 0.000 0.261 22 E C -0.970 175.650 176.600 0.034 0.000 0.879 22 E CA -1.118 55.297 56.400 0.026 0.000 0.756 22 E CB 1.352 31.054 29.700 0.003 0.000 1.152 22 E HN 0.279 nan 8.360 nan 0.000 0.416 23 K N 1.690 122.113 120.400 0.037 0.000 4.007 23 K HA -0.227 4.090 4.320 -0.004 0.000 0.279 23 K C 0.674 177.301 176.600 0.045 0.000 0.919 23 K CA 0.954 57.264 56.287 0.037 0.000 0.800 23 K CB -1.733 30.784 32.500 0.028 0.000 1.572 23 K HN 1.044 nan 8.250 nan 0.000 0.443 24 G N -0.141 108.692 108.800 0.056 0.000 2.212 24 G HA2 -0.336 3.622 3.960 -0.004 0.000 0.267 24 G HA3 -0.336 3.622 3.960 -0.004 0.000 0.267 24 G C -0.227 174.719 174.900 0.077 0.000 1.002 24 G CA 0.613 45.751 45.100 0.063 0.000 0.729 24 G HN 0.391 nan 8.290 nan 0.000 0.517 25 E N -0.782 119.467 120.200 0.082 0.000 2.218 25 E HA 0.460 4.807 4.350 -0.004 0.000 0.263 25 E C -0.683 175.993 176.600 0.126 0.000 0.879 25 E CA -0.982 55.475 56.400 0.095 0.000 0.762 25 E CB 1.161 30.893 29.700 0.053 0.000 1.166 25 E HN 0.143 nan 8.360 nan 0.000 0.415 26 F N 3.638 123.609 119.950 0.035 0.000 2.443 26 F HA 0.310 4.834 4.527 -0.004 0.000 0.353 26 F C -0.070 175.756 175.800 0.042 0.000 1.101 26 F CA 0.242 58.270 58.000 0.047 0.000 1.226 26 F CB 0.487 39.518 39.000 0.051 0.000 1.140 26 F HN 0.213 nan 8.300 nan 0.000 0.557 27 K N 5.819 125.709 120.400 -0.849 0.000 2.469 27 K HA 0.668 4.985 4.320 -0.004 0.000 0.268 27 K C -1.606 174.503 176.600 -0.819 0.000 1.027 27 K CA -0.976 54.930 56.287 -0.636 0.000 0.893 27 K CB 2.623 34.947 32.500 -0.293 0.000 1.460 27 K HN 0.537 nan 8.250 nan 0.000 0.449 28 I N 1.621 121.878 120.570 -0.522 0.000 2.560 28 I HA 0.161 4.329 4.170 -0.004 0.000 0.283 28 I C -1.342 174.440 176.117 -0.559 0.000 1.115 28 I CA -0.707 60.221 61.300 -0.620 0.000 1.066 28 I CB 1.879 39.510 38.000 -0.617 0.000 1.221 28 I HN 0.383 nan 8.210 nan 0.000 0.450 29 D N 5.859 125.953 120.400 -0.509 0.000 2.277 29 D HA 0.299 4.937 4.640 -0.004 0.000 0.249 29 D C -0.862 175.155 176.300 -0.471 0.000 1.134 29 D CA 0.203 54.001 54.000 -0.337 0.000 0.863 29 D CB 1.447 42.129 40.800 -0.197 0.000 1.143 29 D HN 0.228 nan 8.370 nan 0.000 0.458 30 Y N 0.799 121.019 120.300 -0.134 0.000 2.387 30 Y HA 0.289 4.837 4.550 -0.004 0.000 0.330 30 Y C 0.606 176.456 175.900 -0.083 0.000 1.133 30 Y CA -0.583 57.444 58.100 -0.121 0.000 1.152 30 Y CB 1.441 39.851 38.460 -0.083 0.000 1.215 30 Y HN 0.155 nan 8.280 nan 0.000 0.466 31 D N 1.622 122.048 120.400 0.044 0.000 2.686 31 D HA 0.298 4.935 4.640 -0.004 0.000 0.249 31 D C -0.133 176.218 176.300 0.086 0.000 1.260 31 D CA -0.512 53.512 54.000 0.041 0.000 0.910 31 D CB 1.202 41.976 40.800 -0.043 0.000 1.323 31 D HN 0.666 nan 8.370 nan 0.000 0.561 32 R N 1.617 122.189 120.500 0.120 0.000 2.334 32 R HA 0.151 4.488 4.340 -0.004 0.000 0.212 32 R C 0.021 176.418 176.300 0.161 0.000 0.897 32 R CA 0.068 56.247 56.100 0.131 0.000 1.056 32 R CB 0.943 31.300 30.300 0.094 0.000 1.046 32 R HN 0.259 nan 8.270 nan 0.000 0.513 33 D N 0.253 120.765 120.400 0.186 0.000 2.427 33 D HA 0.006 4.644 4.640 -0.004 0.000 0.224 33 D C -0.657 175.835 176.300 0.320 0.000 1.157 33 D CA 0.119 54.242 54.000 0.205 0.000 0.828 33 D CB 0.131 41.026 40.800 0.159 0.000 0.974 33 D HN -0.001 nan 8.370 nan 0.000 0.498 34 F N 2.988 123.060 119.950 0.204 0.000 2.408 34 F HA 0.212 4.737 4.527 -0.004 0.000 0.344 34 F C 0.208 176.237 175.800 0.380 0.000 1.112 34 F CA -1.200 56.967 58.000 0.278 0.000 1.096 34 F CB 0.905 40.054 39.000 0.248 0.000 1.129 34 F HN -0.164 nan 8.300 nan 0.000 0.486 35 E N 6.412 126.530 120.200 -0.136 0.000 2.212 35 E HA 0.542 4.890 4.350 -0.004 0.000 0.268 35 E C -3.018 173.572 176.600 -0.017 0.000 0.902 35 E CA -2.518 53.900 56.400 0.028 0.000 0.779 35 E CB 1.592 31.403 29.700 0.185 0.000 1.172 35 E HN 0.276 nan 8.360 nan 0.000 0.409 36 P HA 0.115 nan 4.420 nan 0.000 0.272 36 P C -1.314 176.065 177.300 0.132 0.000 1.230 36 P CA 0.047 63.156 63.100 0.014 0.000 0.788 36 P CB 0.107 31.748 31.700 -0.098 0.000 0.949 37 Y N -0.528 119.782 120.300 0.018 0.000 2.818 37 Y HA 0.740 5.288 4.550 -0.004 0.000 0.341 37 Y C -1.314 174.578 175.900 -0.013 0.000 1.283 37 Y CA -1.479 56.580 58.100 -0.069 0.000 1.075 37 Y CB 0.476 38.564 38.460 -0.621 0.000 1.370 37 Y HN 0.437 nan 8.280 nan 0.000 0.448 38 I N -1.998 118.715 120.570 0.237 0.000 3.334 38 I HA 0.765 4.933 4.170 -0.004 0.000 0.316 38 I C -2.247 173.884 176.117 0.024 0.000 1.251 38 I CA -1.458 59.964 61.300 0.204 0.000 0.929 38 I CB 2.767 40.949 38.000 0.304 0.000 1.317 38 I HN 0.670 nan 8.210 nan 0.000 0.479 39 Y N 1.212 121.701 120.300 0.315 0.000 2.499 39 Y HA 0.869 5.417 4.550 -0.004 0.000 0.347 39 Y C 0.030 176.098 175.900 0.280 0.000 0.987 39 Y CA -0.746 57.503 58.100 0.248 0.000 1.044 39 Y CB 2.305 40.874 38.460 0.183 0.000 1.245 39 Y HN 0.843 nan 8.280 nan 0.000 0.461 40 A N 2.317 125.377 122.820 0.401 0.000 2.414 40 A HA 0.715 5.033 4.320 -0.004 0.000 0.306 40 A C -2.182 175.576 177.584 0.290 0.000 1.054 40 A CA -0.653 51.566 52.037 0.304 0.000 0.724 40 A CB 1.381 20.497 19.000 0.194 0.000 1.267 40 A HN 0.638 nan 8.150 nan 0.000 0.418 41 L N 2.855 124.224 121.223 0.244 0.000 2.276 41 L HA 0.674 5.012 4.340 -0.004 0.000 0.286 41 L C -1.425 175.534 176.870 0.149 0.000 1.024 41 L CA -0.334 54.616 54.840 0.185 0.000 0.826 41 L CB 0.633 42.790 42.059 0.163 0.000 1.211 41 L HN 0.561 nan 8.230 nan 0.000 0.422 42 L N 4.899 126.226 121.223 0.175 0.000 2.334 42 L HA 0.481 4.818 4.340 -0.004 0.000 0.275 42 L C 1.338 178.272 176.870 0.106 0.000 1.036 42 L CA -0.088 54.824 54.840 0.119 0.000 0.807 42 L CB 1.427 43.544 42.059 0.096 0.000 1.231 42 L HN 0.560 nan 8.230 nan 0.000 0.438 43 K N 0.177 120.623 120.400 0.076 0.000 2.097 43 K HA -0.062 4.256 4.320 -0.004 0.000 0.205 43 K C -0.208 176.434 176.600 0.070 0.000 1.050 43 K CA 1.158 57.486 56.287 0.068 0.000 0.938 43 K CB 0.067 32.603 32.500 0.060 0.000 0.718 43 K HN 0.586 nan 8.250 nan 0.000 0.442 44 D N 0.266 120.706 120.400 0.068 0.000 2.593 44 D HA 0.005 4.643 4.640 -0.004 0.000 0.251 44 D C -0.323 176.028 176.300 0.086 0.000 1.140 44 D CA -0.458 53.582 54.000 0.067 0.000 0.855 44 D CB 1.334 42.160 40.800 0.044 0.000 1.267 44 D HN -0.055 nan 8.370 nan 0.000 0.532 45 D N 2.245 122.731 120.400 0.143 0.000 2.407 45 D HA -0.115 4.523 4.640 -0.004 0.000 0.234 45 D C 0.317 176.703 176.300 0.143 0.000 1.029 45 D CA 0.639 54.792 54.000 0.256 0.000 0.937 45 D CB 0.347 41.312 40.800 0.276 0.000 0.882 45 D HN 0.334 nan 8.370 nan 0.000 0.531 46 S N -1.709 114.010 115.700 0.033 0.000 2.733 46 S HA 0.355 4.822 4.470 -0.004 0.000 0.247 46 S C 1.292 175.843 174.600 -0.081 0.000 1.043 46 S CA -0.087 58.099 58.200 -0.024 0.000 1.066 46 S CB 0.889 64.094 63.200 0.008 0.000 1.045 46 S HN 0.176 nan 8.310 nan 0.000 0.586 47 A N 1.511 124.273 122.820 -0.098 0.000 2.327 47 A HA 0.450 4.768 4.320 -0.004 0.000 0.228 47 A C 1.552 178.995 177.584 -0.235 0.000 1.275 47 A CA 0.112 52.083 52.037 -0.111 0.000 0.875 47 A CB -0.880 18.087 19.000 -0.055 0.000 0.925 47 A HN 0.650 nan 8.150 nan 0.000 0.493 48 I N -2.662 117.698 120.570 -0.349 0.000 2.400 48 I HA 0.011 4.179 4.170 -0.004 0.000 0.248 48 I C 1.595 177.506 176.117 -0.343 0.000 1.109 48 I CA 1.080 62.075 61.300 -0.509 0.000 1.425 48 I CB -0.760 36.645 38.000 -0.991 0.000 1.094 48 I HN 0.031 nan 8.210 nan 0.000 0.425 49 E N 1.159 121.209 120.200 -0.249 0.000 2.209 49 E HA -0.274 4.074 4.350 -0.004 0.000 0.196 49 E C 1.593 178.120 176.600 -0.120 0.000 0.993 49 E CA 1.713 58.016 56.400 -0.162 0.000 0.819 49 E CB -0.424 29.210 29.700 -0.110 0.000 0.745 49 E HN 0.676 nan 8.360 nan 0.000 0.477 50 D N -0.101 120.232 120.400 -0.112 0.000 2.234 50 D HA -0.004 4.633 4.640 -0.004 0.000 0.205 50 D C 1.844 178.104 176.300 -0.067 0.000 0.962 50 D CA 0.434 54.404 54.000 -0.050 0.000 0.855 50 D CB 0.119 40.929 40.800 0.017 0.000 0.951 50 D HN 0.114 nan 8.370 nan 0.000 0.500 51 I N -0.018 120.451 120.570 -0.169 0.000 2.480 51 I HA -0.069 4.098 4.170 -0.004 0.000 0.251 51 I C 1.798 177.839 176.117 -0.126 0.000 1.124 51 I CA 0.460 61.650 61.300 -0.184 0.000 1.444 51 I CB -0.070 37.756 38.000 -0.291 0.000 1.098 51 I HN -0.106 nan 8.210 nan 0.000 0.428 52 K N 1.321 121.634 120.400 -0.146 0.000 2.585 52 K HA -0.118 4.200 4.320 -0.004 0.000 0.194 52 K C 1.196 177.753 176.600 -0.072 0.000 1.037 52 K CA 0.774 56.990 56.287 -0.119 0.000 0.964 52 K CB -0.042 32.382 32.500 -0.127 0.000 0.787 52 K HN 0.359 nan 8.250 nan 0.000 0.488 53 K N 0.244 120.613 120.400 -0.051 0.000 2.374 53 K HA 0.157 4.475 4.320 -0.004 0.000 0.202 53 K C 0.136 176.736 176.600 -0.001 0.000 1.040 53 K CA -0.198 56.075 56.287 -0.023 0.000 1.085 53 K CB 0.672 33.162 32.500 -0.018 0.000 0.873 53 K HN -0.033 nan 8.250 nan 0.000 0.539 54 I N 2.916 123.490 120.570 0.006 0.000 2.692 54 I HA -0.010 4.158 4.170 -0.004 0.000 0.284 54 I C 0.954 177.093 176.117 0.038 0.000 1.159 54 I CA 0.719 62.037 61.300 0.030 0.000 1.423 54 I CB 0.282 38.308 38.000 0.042 0.000 1.380 54 I HN 0.153 nan 8.210 nan 0.000 0.580 55 T N 2.128 116.703 114.554 0.035 0.000 2.865 55 T HA 0.936 5.283 4.350 -0.004 0.000 0.294 55 T C -0.626 174.090 174.700 0.027 0.000 1.119 55 T CA -0.673 61.449 62.100 0.037 0.000 1.007 55 T CB 2.481 71.363 68.868 0.023 0.000 1.225 55 T HN 0.880 nan 8.240 nan 0.000 0.515 56 A N 0.593 123.427 122.820 0.022 0.000 2.557 56 A HA 0.838 5.156 4.320 -0.004 0.000 0.292 56 A C -1.737 175.842 177.584 -0.007 0.000 1.139 56 A CA -1.131 50.907 52.037 0.001 0.000 0.665 56 A CB 1.251 20.246 19.000 -0.008 0.000 1.285 56 A HN 1.120 nan 8.150 nan 0.000 0.433 57 E N -0.328 119.856 120.200 -0.028 0.000 2.256 57 E HA 0.678 5.025 4.350 -0.004 0.000 0.268 57 E C -0.927 175.627 176.600 -0.076 0.000 0.877 57 E CA -1.014 55.364 56.400 -0.037 0.000 0.757 57 E CB 1.961 31.642 29.700 -0.030 0.000 1.183 57 E HN 0.726 nan 8.360 nan 0.000 0.418 58 R N 1.621 122.069 120.500 -0.086 0.000 2.531 58 R HA 0.328 4.665 4.340 -0.004 0.000 0.293 58 R C -0.925 175.300 176.300 -0.124 0.000 1.124 58 R CA -0.663 55.322 56.100 -0.193 0.000 0.945 58 R CB 0.260 30.452 30.300 -0.179 0.000 1.195 58 R HN 0.663 nan 8.270 nan 0.000 0.433 59 H N 2.572 121.628 119.070 -0.023 0.000 2.819 59 H HA -0.152 4.401 4.556 -0.004 0.000 0.315 59 H C 1.048 176.362 175.328 -0.023 0.000 1.242 59 H CA 1.488 57.521 56.048 -0.025 0.000 1.157 59 H CB -1.427 28.314 29.762 -0.035 0.000 1.451 59 H HN 1.435 nan 8.280 nan 0.000 0.430 60 G N -0.723 108.114 108.800 0.063 0.000 2.184 60 G HA2 -0.313 3.644 3.960 -0.004 0.000 0.264 60 G HA3 -0.313 3.644 3.960 -0.004 0.000 0.264 60 G C 0.440 175.354 174.900 0.025 0.000 0.975 60 G CA 0.830 45.952 45.100 0.037 0.000 0.642 60 G HN 0.698 nan 8.290 nan 0.000 0.536 61 T N 0.801 115.369 114.554 0.024 0.000 2.925 61 T HA 0.625 4.972 4.350 -0.004 0.000 0.285 61 T C 0.116 174.821 174.700 0.008 0.000 1.021 61 T CA 0.144 62.253 62.100 0.015 0.000 1.042 61 T CB 1.779 70.656 68.868 0.015 0.000 1.037 61 T HN 0.162 nan 8.240 nan 0.000 0.481 62 T N 2.125 116.686 114.554 0.012 0.000 2.767 62 T HA 0.464 4.812 4.350 -0.004 0.000 0.288 62 T C -0.077 174.640 174.700 0.029 0.000 0.963 62 T CA -0.501 61.608 62.100 0.015 0.000 1.019 62 T CB 0.780 69.656 68.868 0.014 0.000 0.923 62 T HN 0.299 nan 8.240 nan 0.000 0.468 63 V N 5.535 125.470 119.914 0.036 0.000 2.407 63 V HA 0.532 4.650 4.120 -0.004 0.000 0.278 63 V C 0.338 176.493 176.094 0.100 0.000 1.037 63 V CA -0.539 61.804 62.300 0.073 0.000 0.900 63 V CB 0.985 32.845 31.823 0.061 0.000 0.983 63 V HN 0.758 nan 8.190 nan 0.000 0.459 64 R N 2.720 123.298 120.500 0.130 0.000 2.836 64 R HA 0.653 4.991 4.340 -0.004 0.000 0.269 64 R C -1.533 174.810 176.300 0.072 0.000 1.010 64 R CA -1.009 55.148 56.100 0.094 0.000 0.930 64 R CB 2.273 32.595 30.300 0.036 0.000 1.218 64 R HN 0.407 nan 8.270 nan 0.000 0.473 65 V N 2.063 121.941 119.914 -0.060 0.000 2.405 65 V HA 0.016 4.133 4.120 -0.004 0.000 0.264 65 V C 0.998 176.981 176.094 -0.184 0.000 1.048 65 V CA 0.387 62.513 62.300 -0.291 0.000 0.966 65 V CB 1.009 32.677 31.823 -0.259 0.000 1.015 65 V HN 0.873 nan 8.190 nan 0.000 0.477 66 T N 5.524 119.970 114.554 -0.180 0.000 2.746 66 T HA -0.047 4.301 4.350 -0.004 0.000 0.267 66 T C 0.730 175.378 174.700 -0.087 0.000 1.039 66 T CA 1.489 63.537 62.100 -0.086 0.000 1.142 66 T CB -0.074 68.770 68.868 -0.041 0.000 0.866 66 T HN 0.835 nan 8.240 nan 0.000 0.444 67 R N -1.006 119.446 120.500 -0.081 0.000 2.765 67 R HA 0.700 5.037 4.340 -0.004 0.000 0.277 67 R C -2.236 174.098 176.300 0.057 0.000 1.028 67 R CA -1.060 55.010 56.100 -0.050 0.000 0.860 67 R CB 0.932 31.163 30.300 -0.115 0.000 1.270 67 R HN 0.079 nan 8.270 nan 0.000 0.484 68 A N 0.908 123.783 122.820 0.092 0.000 2.469 68 A HA 0.752 5.069 4.320 -0.004 0.000 0.299 68 A C -1.354 176.434 177.584 0.341 0.000 1.098 68 A CA -0.739 51.437 52.037 0.232 0.000 0.737 68 A CB 2.096 21.182 19.000 0.144 0.000 1.312 68 A HN 0.743 nan 8.150 nan 0.000 0.414 69 E N 0.343 120.802 120.200 0.432 0.000 2.321 69 E HA 0.336 4.683 4.350 -0.004 0.000 0.278 69 E C -1.067 175.531 176.600 -0.003 0.000 0.902 69 E CA -0.771 55.780 56.400 0.253 0.000 0.758 69 E CB 2.655 32.452 29.700 0.162 0.000 1.213 69 E HN 0.606 nan 8.360 nan 0.000 0.426 70 R N 2.125 122.327 120.500 -0.496 0.000 2.308 70 R HA 0.444 4.782 4.340 -0.004 0.000 0.305 70 R C -1.112 174.921 176.300 -0.446 0.000 1.053 70 R CA -0.212 55.273 56.100 -1.026 0.000 0.957 70 R CB 0.752 30.282 30.300 -1.283 0.000 1.022 70 R HN 0.248 nan 8.270 nan 0.000 0.461 71 V N 4.475 124.176 119.914 -0.353 0.000 2.876 71 V HA 0.332 4.449 4.120 -0.004 0.000 0.312 71 V C -0.711 175.266 176.094 -0.195 0.000 1.085 71 V CA -0.987 61.199 62.300 -0.190 0.000 0.945 71 V CB 2.292 34.080 31.823 -0.058 0.000 1.017 71 V HN 0.746 nan 8.190 nan 0.000 0.428 72 K N 3.802 124.107 120.400 -0.159 0.000 2.234 72 K HA 0.656 4.973 4.320 -0.004 0.000 0.277 72 K C -0.581 175.929 176.600 -0.150 0.000 1.038 72 K CA -0.556 55.642 56.287 -0.149 0.000 0.888 72 K CB 1.550 33.977 32.500 -0.121 0.000 1.091 72 K HN 0.552 nan 8.250 nan 0.000 0.467 73 K N 1.837 122.137 120.400 -0.167 0.000 2.054 73 K HA 0.485 4.803 4.320 -0.004 0.000 0.248 73 K C -0.961 175.554 176.600 -0.141 0.000 1.019 73 K CA -1.039 55.141 56.287 -0.178 0.000 0.855 73 K CB 1.607 33.948 32.500 -0.265 0.000 1.473 73 K HN 0.240 nan 8.250 nan 0.000 0.483 74 K N 0.699 121.022 120.400 -0.128 0.000 2.464 74 K HA 0.436 4.753 4.320 -0.004 0.000 0.253 74 K C -1.848 174.745 176.600 -0.010 0.000 0.933 74 K CA -0.640 55.599 56.287 -0.080 0.000 0.801 74 K CB 1.764 34.205 32.500 -0.098 0.000 1.271 74 K HN 0.309 nan 8.250 nan 0.000 0.430 75 F N 3.953 123.796 119.950 -0.178 0.000 2.539 75 F HA 0.315 4.840 4.527 -0.004 0.000 0.328 75 F C -0.454 175.294 175.800 -0.087 0.000 1.148 75 F CA -1.046 56.853 58.000 -0.168 0.000 0.940 75 F CB 0.801 39.673 39.000 -0.213 0.000 1.194 75 F HN 0.491 nan 8.300 nan 0.000 0.438 76 L N 6.078 127.027 121.223 -0.456 0.000 3.739 76 L HA -0.165 4.172 4.340 -0.004 0.000 0.442 76 L C 1.106 177.909 176.870 -0.112 0.000 1.241 76 L CA 1.623 56.288 54.840 -0.293 0.000 0.819 76 L CB -1.654 40.151 42.059 -0.423 0.000 1.679 76 L HN 1.197 nan 8.230 nan 0.000 0.889 77 G N -1.507 107.229 108.800 -0.106 0.000 4.677 77 G HA2 -0.342 3.615 3.960 -0.004 0.000 0.215 77 G HA3 -0.342 3.615 3.960 -0.004 0.000 0.215 77 G C 0.475 175.281 174.900 -0.157 0.000 1.506 77 G CA 0.001 45.008 45.100 -0.154 0.000 1.016 77 G HN 0.498 nan 8.290 nan 0.000 0.653 78 R N 3.149 123.587 120.500 -0.103 0.000 2.480 78 R HA 0.327 4.665 4.340 -0.004 0.000 0.303 78 R C -2.026 174.251 176.300 -0.039 0.000 0.985 78 R CA -0.212 55.849 56.100 -0.065 0.000 1.051 78 R CB 0.174 30.467 30.300 -0.011 0.000 0.935 78 R HN 0.407 nan 8.270 nan 0.000 0.410 79 P HA 0.039 nan 4.420 nan 0.000 0.271 79 P C -0.641 176.629 177.300 -0.050 0.000 1.218 79 P CA -0.019 63.043 63.100 -0.062 0.000 0.780 79 P CB 1.292 32.949 31.700 -0.071 0.000 0.901 80 V N 1.471 121.339 119.914 -0.076 0.000 3.147 80 V HA 0.338 4.456 4.120 -0.004 0.000 0.306 80 V C -1.106 174.913 176.094 -0.126 0.000 1.209 80 V CA -0.790 61.458 62.300 -0.088 0.000 1.023 80 V CB 2.540 34.301 31.823 -0.103 0.000 1.059 80 V HN 0.439 nan 8.190 nan 0.000 0.435 81 E N 2.754 122.886 120.200 -0.115 0.000 2.166 81 E HA 0.632 4.979 4.350 -0.004 0.000 0.275 81 E C -0.960 175.555 176.600 -0.141 0.000 0.941 81 E CA -0.172 56.140 56.400 -0.146 0.000 0.784 81 E CB 1.937 31.562 29.700 -0.125 0.000 1.115 81 E HN 0.848 nan 8.360 nan 0.000 0.399 82 V N -0.835 118.966 119.914 -0.189 0.000 3.147 82 V HA 0.599 4.717 4.120 -0.004 0.000 0.306 82 V C -1.528 174.491 176.094 -0.124 0.000 1.209 82 V CA -1.202 61.052 62.300 -0.075 0.000 1.023 82 V CB 1.648 33.446 31.823 -0.042 0.000 1.059 82 V HN 0.555 nan 8.190 nan 0.000 0.435 83 W N 1.033 122.392 121.300 0.097 0.000 2.469 83 W HA 0.702 5.360 4.660 -0.004 0.000 0.320 83 W C 0.202 176.786 176.519 0.108 0.000 1.086 83 W CA -0.357 57.038 57.345 0.083 0.000 1.211 83 W CB 1.660 31.140 29.460 0.034 0.000 1.298 83 W HN 0.698 nan 8.180 nan 0.000 0.525 84 K N 4.171 124.713 120.400 0.237 0.000 2.253 84 K HA 0.468 4.786 4.320 -0.004 0.000 0.277 84 K C -1.059 175.523 176.600 -0.031 0.000 1.053 84 K CA -0.372 55.865 56.287 -0.083 0.000 0.892 84 K CB 0.333 32.683 32.500 -0.250 0.000 1.102 84 K HN 0.527 nan 8.250 nan 0.000 0.469 85 L N 5.800 126.957 121.223 -0.110 0.000 2.280 85 L HA 0.368 4.706 4.340 -0.004 0.000 0.287 85 L C -0.779 175.907 176.870 -0.307 0.000 1.023 85 L CA -1.070 53.689 54.840 -0.135 0.000 0.819 85 L CB 0.434 42.415 42.059 -0.130 0.000 1.212 85 L HN 0.544 nan 8.230 nan 0.000 0.420 86 Y N 2.630 122.740 120.300 -0.317 0.000 2.354 86 Y HA 0.593 5.140 4.550 -0.004 0.000 0.322 86 Y C -0.021 175.534 175.900 -0.575 0.000 1.253 86 Y CA -0.258 57.704 58.100 -0.230 0.000 1.272 86 Y CB 1.057 39.462 38.460 -0.092 0.000 1.255 86 Y HN 0.271 nan 8.280 nan 0.000 0.500 87 F N -1.688 118.354 119.950 0.153 0.000 2.764 87 F HA 0.413 4.938 4.527 -0.004 0.000 0.347 87 F C 1.044 176.870 175.800 0.043 0.000 1.151 87 F CA -0.892 57.147 58.000 0.066 0.000 1.021 87 F CB 0.974 39.982 39.000 0.014 0.000 1.438 87 F HN 0.301 nan 8.300 nan 0.000 0.516 88 T N -2.191 112.506 114.554 0.237 0.000 2.901 88 T HA -0.023 4.325 4.350 -0.004 0.000 0.252 88 T C -0.396 174.341 174.700 0.061 0.000 1.035 88 T CA 1.166 63.342 62.100 0.125 0.000 1.142 88 T CB -0.242 68.694 68.868 0.112 0.000 0.869 88 T HN 0.428 nan 8.240 nan 0.000 0.442 89 H N 1.460 120.502 119.070 -0.047 0.000 2.538 89 H HA 0.316 4.870 4.556 -0.004 0.000 0.353 89 H C -1.912 173.252 175.328 -0.274 0.000 1.109 89 H CA -2.159 53.774 56.048 -0.193 0.000 1.192 89 H CB 2.233 31.931 29.762 -0.105 0.000 1.555 89 H HN -0.189 nan 8.280 nan 0.000 0.518 90 P HA -0.203 nan 4.420 nan 0.000 0.219 90 P C 0.826 177.999 177.300 -0.212 0.000 1.146 90 P CA 1.093 63.849 63.100 -0.573 0.000 0.808 90 P CB 0.541 31.686 31.700 -0.924 0.000 0.779 91 Q N -0.154 119.695 119.800 0.081 0.000 2.369 91 Q HA -0.089 4.248 4.340 -0.004 0.000 0.206 91 Q C 1.551 177.560 176.000 0.016 0.000 0.963 91 Q CA 0.958 56.855 55.803 0.158 0.000 0.894 91 Q CB -0.581 28.347 28.738 0.315 0.000 0.965 91 Q HN 0.373 nan 8.270 nan 0.000 0.475 92 D N -0.015 120.364 120.400 -0.035 0.000 2.117 92 D HA -0.108 4.530 4.640 -0.004 0.000 0.198 92 D C 2.053 178.171 176.300 -0.303 0.000 0.982 92 D CA 0.658 54.582 54.000 -0.125 0.000 0.828 92 D CB -0.159 40.598 40.800 -0.072 0.000 0.967 92 D HN 0.021 nan 8.370 nan 0.000 0.464 93 V N 1.736 121.362 119.914 -0.480 0.000 2.250 93 V HA -0.236 3.881 4.120 -0.004 0.000 0.250 93 V C -0.612 175.319 176.094 -0.272 0.000 1.060 93 V CA 2.041 64.012 62.300 -0.549 0.000 1.030 93 V CB -1.594 29.969 31.823 -0.433 0.000 0.643 93 V HN 0.182 nan 8.190 nan 0.000 0.445 94 P HA -0.076 nan 4.420 nan 0.000 0.222 94 P C 1.437 178.675 177.300 -0.103 0.000 1.147 94 P CA 1.661 64.707 63.100 -0.090 0.000 0.790 94 P CB -0.069 31.611 31.700 -0.033 0.000 0.780 95 A N -0.881 121.869 122.820 -0.116 0.000 1.903 95 A HA 0.006 4.324 4.320 -0.004 0.000 0.213 95 A C 1.959 179.491 177.584 -0.087 0.000 1.185 95 A CA 0.902 52.881 52.037 -0.096 0.000 0.628 95 A CB -1.109 17.837 19.000 -0.089 0.000 0.830 95 A HN 0.202 nan 8.150 nan 0.000 0.446 96 I N -0.123 120.384 120.570 -0.104 0.000 3.928 96 I HA 0.059 4.227 4.170 -0.004 0.000 0.335 96 I C 2.123 178.209 176.117 -0.051 0.000 1.325 96 I CA 0.235 61.507 61.300 -0.047 0.000 1.107 96 I CB -0.134 37.888 38.000 0.035 0.000 1.014 96 I HN 0.449 nan 8.210 nan 0.000 0.400 97 R N -0.431 119.996 120.500 -0.123 0.000 2.100 97 R HA -0.044 4.293 4.340 -0.004 0.000 0.220 97 R C 1.121 177.327 176.300 -0.157 0.000 1.091 97 R CA 1.043 57.055 56.100 -0.146 0.000 0.986 97 R CB -0.611 29.543 30.300 -0.244 0.000 0.888 97 R HN 0.252 nan 8.270 nan 0.000 0.444 98 D N 1.591 121.902 120.400 -0.148 0.000 2.178 98 D HA -0.120 4.518 4.640 -0.004 0.000 0.201 98 D C 1.415 177.668 176.300 -0.078 0.000 0.980 98 D CA 1.238 55.160 54.000 -0.129 0.000 0.842 98 D CB 0.016 40.753 40.800 -0.104 0.000 0.948 98 D HN 0.406 nan 8.370 nan 0.000 0.472 99 K N 0.167 120.537 120.400 -0.050 0.000 2.305 99 K HA 0.105 4.423 4.320 -0.004 0.000 0.199 99 K C 2.164 178.772 176.600 0.013 0.000 1.047 99 K CA 0.125 56.404 56.287 -0.015 0.000 0.976 99 K CB 0.427 32.925 32.500 -0.003 0.000 0.765 99 K HN 0.154 nan 8.250 nan 0.000 0.474 100 I N 1.392 121.963 120.570 0.002 0.000 2.617 100 I HA -0.171 3.996 4.170 -0.004 0.000 0.256 100 I C 1.902 178.026 176.117 0.011 0.000 1.167 100 I CA 0.895 62.208 61.300 0.021 0.000 1.469 100 I CB 0.021 38.045 38.000 0.040 0.000 1.098 100 I HN 0.133 nan 8.210 nan 0.000 0.436 101 R N 0.070 120.553 120.500 -0.027 0.000 2.466 101 R HA 0.121 4.459 4.340 -0.004 0.000 0.279 101 R C 1.202 177.495 176.300 -0.011 0.000 0.976 101 R CA 0.187 56.268 56.100 -0.032 0.000 1.081 101 R CB 0.064 30.306 30.300 -0.097 0.000 1.215 101 R HN 0.064 nan 8.270 nan 0.000 0.546 102 E N 0.391 120.599 120.200 0.014 0.000 2.389 102 E HA 0.001 4.349 4.350 -0.004 0.000 0.199 102 E C -0.140 176.486 176.600 0.043 0.000 0.978 102 E CA -0.010 56.395 56.400 0.009 0.000 0.912 102 E CB 0.121 29.816 29.700 -0.009 0.000 0.907 102 E HN 0.355 nan 8.360 nan 0.000 0.494 103 H N 1.691 120.744 119.070 -0.028 0.000 2.897 103 H HA 0.013 4.567 4.556 -0.004 0.000 0.347 103 H C -1.587 173.730 175.328 -0.018 0.000 1.068 103 H CA -0.856 55.178 56.048 -0.023 0.000 1.426 103 H CB 1.254 31.002 29.762 -0.022 0.000 1.410 103 H HN 0.036 nan 8.280 nan 0.000 0.597 104 P HA -0.112 nan 4.420 nan 0.000 0.216 104 P C 0.555 177.980 177.300 0.208 0.000 1.150 104 P CA 1.457 64.593 63.100 0.059 0.000 0.837 104 P CB 0.068 31.712 31.700 -0.093 0.000 0.786 105 A N -0.111 122.989 122.820 0.467 0.000 2.412 105 A HA 0.333 4.650 4.320 -0.004 0.000 0.253 105 A C 0.410 178.039 177.584 0.076 0.000 1.334 105 A CA 0.021 52.177 52.037 0.198 0.000 0.929 105 A CB -0.515 18.575 19.000 0.149 0.000 0.983 105 A HN 0.073 nan 8.150 nan 0.000 0.508 106 V N 0.518 120.495 119.914 0.106 0.000 2.524 106 V HA 0.148 4.265 4.120 -0.004 0.000 0.297 106 V C 1.136 177.261 176.094 0.053 0.000 1.035 106 V CA -0.160 62.172 62.300 0.053 0.000 0.867 106 V CB 1.586 33.420 31.823 0.019 0.000 1.004 106 V HN 0.360 nan 8.190 nan 0.000 0.426 107 V N 0.137 120.082 119.914 0.052 0.000 2.535 107 V HA 0.304 4.421 4.120 -0.004 0.000 0.246 107 V C 0.515 176.611 176.094 0.002 0.000 1.045 107 V CA 1.343 63.665 62.300 0.037 0.000 1.058 107 V CB 0.065 31.920 31.823 0.054 0.000 0.689 107 V HN 0.795 nan 8.190 nan 0.000 0.461 108 D N -0.950 119.449 120.400 -0.002 0.000 2.683 108 D HA 0.437 5.074 4.640 -0.004 0.000 0.246 108 D C -1.469 174.757 176.300 -0.123 0.000 1.238 108 D CA -0.345 53.578 54.000 -0.127 0.000 0.759 108 D CB 2.447 43.080 40.800 -0.279 0.000 1.349 108 D HN 0.436 nan 8.370 nan 0.000 0.426 109 I N -0.945 119.492 120.570 -0.222 0.000 2.603 109 I HA 0.700 4.867 4.170 -0.004 0.000 0.300 109 I C -1.171 174.899 176.117 -0.079 0.000 1.017 109 I CA -0.645 60.649 61.300 -0.010 0.000 1.098 109 I CB 1.714 39.731 38.000 0.029 0.000 1.279 109 I HN 0.169 nan 8.210 nan 0.000 0.437 110 Y N 0.912 121.399 120.300 0.311 0.000 2.633 110 Y HA 0.395 4.942 4.550 -0.004 0.000 0.339 110 Y C 0.057 176.110 175.900 0.255 0.000 1.045 110 Y CA -1.047 57.192 58.100 0.231 0.000 1.098 110 Y CB 1.072 39.576 38.460 0.073 0.000 1.296 110 Y HN 0.682 nan 8.280 nan 0.000 0.494 111 E N 0.708 121.029 120.200 0.201 0.000 2.197 111 E HA -0.284 4.063 4.350 -0.004 0.000 0.184 111 E C -0.971 175.681 176.600 0.086 0.000 1.439 111 E CA 0.843 57.321 56.400 0.130 0.000 0.688 111 E CB -1.334 28.604 29.700 0.397 0.000 1.090 111 E HN 0.713 nan 8.360 nan 0.000 0.341 112 Y N -1.216 119.142 120.300 0.097 0.000 2.612 112 Y HA 0.327 4.875 4.550 -0.004 0.000 0.250 112 Y C 0.479 176.381 175.900 0.005 0.000 1.175 112 Y CA -0.173 57.941 58.100 0.024 0.000 1.205 112 Y CB 0.474 38.936 38.460 0.003 0.000 1.201 112 Y HN 0.044 nan 8.280 nan 0.000 0.532 113 D N -0.142 120.203 120.400 -0.092 0.000 2.760 113 D HA 0.156 4.793 4.640 -0.004 0.000 0.314 113 D C -0.520 175.816 176.300 0.061 0.000 1.464 113 D CA -0.063 53.952 54.000 0.025 0.000 0.797 113 D CB -0.267 40.533 40.800 -0.000 0.000 1.149 113 D HN 0.135 nan 8.370 nan 0.000 0.455 114 I N 1.844 122.466 120.570 0.086 0.000 2.297 114 I HA 0.327 4.495 4.170 -0.004 0.000 0.291 114 I C -2.086 174.161 176.117 0.215 0.000 1.033 114 I CA -2.409 59.009 61.300 0.197 0.000 1.253 114 I CB 0.370 38.484 38.000 0.190 0.000 1.396 114 I HN -0.252 nan 8.210 nan 0.000 0.476 115 P HA -0.083 nan 4.420 nan 0.000 0.263 115 P C 0.891 178.347 177.300 0.260 0.000 1.168 115 P CA 0.147 63.408 63.100 0.269 0.000 0.759 115 P CB 0.493 32.365 31.700 0.287 0.000 0.782 116 F N 4.046 124.050 119.950 0.090 0.000 2.087 116 F HA -0.299 4.226 4.527 -0.004 0.000 0.299 116 F C 2.123 178.009 175.800 0.144 0.000 1.100 116 F CA 2.313 60.337 58.000 0.041 0.000 1.226 116 F CB -0.812 38.042 39.000 -0.244 0.000 0.983 116 F HN 0.376 nan 8.300 nan 0.000 0.479 117 A N -0.415 122.485 122.820 0.132 0.000 1.969 117 A HA -0.162 4.155 4.320 -0.004 0.000 0.218 117 A C 2.202 179.770 177.584 -0.027 0.000 1.169 117 A CA 1.616 53.658 52.037 0.008 0.000 0.635 117 A CB -0.546 18.525 19.000 0.119 0.000 0.810 117 A HN 0.478 nan 8.150 nan 0.000 0.445 118 K N -0.953 119.435 120.400 -0.020 0.000 2.243 118 K HA -0.046 4.272 4.320 -0.004 0.000 0.201 118 K C 2.174 178.723 176.600 -0.085 0.000 1.051 118 K CA 0.991 57.201 56.287 -0.128 0.000 0.970 118 K CB -0.030 32.306 32.500 -0.273 0.000 0.755 118 K HN 0.291 nan 8.250 nan 0.000 0.465 119 R N 0.731 121.234 120.500 0.005 0.000 2.115 119 R HA -0.152 4.185 4.340 -0.004 0.000 0.230 119 R C 1.878 178.143 176.300 -0.059 0.000 1.111 119 R CA 1.359 57.486 56.100 0.045 0.000 0.976 119 R CB -0.786 29.585 30.300 0.117 0.000 0.870 119 R HN 0.250 nan 8.270 nan 0.000 0.445 120 Y N 0.363 120.442 120.300 -0.369 0.000 2.163 120 Y HA -0.052 4.496 4.550 -0.004 0.000 0.288 120 Y C 1.766 177.347 175.900 -0.531 0.000 1.136 120 Y CA 1.866 59.470 58.100 -0.826 0.000 1.147 120 Y CB -0.220 37.703 38.460 -0.896 0.000 0.987 120 Y HN 0.027 nan 8.280 nan 0.000 0.509 121 L N -0.455 120.578 121.223 -0.317 0.000 2.042 121 L HA -0.259 4.078 4.340 -0.004 0.000 0.210 121 L C 2.398 179.078 176.870 -0.318 0.000 1.076 121 L CA 1.521 56.181 54.840 -0.300 0.000 0.749 121 L CB -0.634 41.325 42.059 -0.168 0.000 0.893 121 L HN 0.294 nan 8.230 nan 0.000 0.432 122 I N -0.069 120.337 120.570 -0.274 0.000 2.113 122 I HA -0.301 3.866 4.170 -0.004 0.000 0.238 122 I C 2.133 177.975 176.117 -0.459 0.000 1.070 122 I CA 1.529 62.675 61.300 -0.258 0.000 1.332 122 I CB -0.431 37.479 38.000 -0.151 0.000 1.044 122 I HN 0.231 nan 8.210 nan 0.000 0.402 123 D N 0.614 120.658 120.400 -0.594 0.000 2.123 123 D HA -0.153 4.485 4.640 -0.004 0.000 0.196 123 D C 2.128 178.191 176.300 -0.394 0.000 0.992 123 D CA 1.052 54.621 54.000 -0.719 0.000 0.833 123 D CB -0.176 40.499 40.800 -0.209 0.000 0.954 123 D HN 0.082 nan 8.370 nan 0.000 0.455 124 R N -0.272 119.916 120.500 -0.519 0.000 2.313 124 R HA 0.167 4.505 4.340 -0.004 0.000 0.199 124 R C 1.228 177.365 176.300 -0.271 0.000 0.958 124 R CA 0.615 56.444 56.100 -0.451 0.000 1.047 124 R CB -0.457 29.347 30.300 -0.826 0.000 0.955 124 R HN 0.243 nan 8.270 nan 0.000 0.481 125 G N 1.424 110.091 108.800 -0.221 0.000 2.203 125 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.263 125 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.263 125 G C 0.094 174.921 174.900 -0.122 0.000 1.012 125 G CA 0.230 45.260 45.100 -0.117 0.000 0.749 125 G HN 0.257 nan 8.290 nan 0.000 0.512 126 L N -0.120 120.996 121.223 -0.178 0.000 2.371 126 L HA 0.593 4.931 4.340 -0.004 0.000 0.272 126 L C 0.806 177.618 176.870 -0.097 0.000 1.124 126 L CA -0.537 54.222 54.840 -0.134 0.000 0.816 126 L CB 1.117 43.079 42.059 -0.162 0.000 1.129 126 L HN 0.057 nan 8.230 nan 0.000 0.448 127 I N 4.589 125.122 120.570 -0.062 0.000 2.420 127 I HA 0.290 4.457 4.170 -0.004 0.000 0.282 127 I C -2.109 173.990 176.117 -0.031 0.000 1.019 127 I CA -1.953 59.321 61.300 -0.043 0.000 1.130 127 I CB 1.869 39.854 38.000 -0.025 0.000 1.262 127 I HN 0.372 nan 8.210 nan 0.000 0.454 128 P HA 0.085 nan 4.420 nan 0.000 0.269 128 P C -0.018 177.272 177.300 -0.017 0.000 1.209 128 P CA 0.096 63.187 63.100 -0.015 0.000 0.776 128 P CB 0.906 32.597 31.700 -0.016 0.000 0.876 129 M N -1.931 117.669 119.600 -0.000 0.000 2.705 129 M HA -0.140 4.337 4.480 -0.004 0.000 0.213 129 M C -0.436 175.865 176.300 0.002 0.000 0.480 129 M CA 0.987 56.285 55.300 -0.003 0.000 0.656 129 M CB -2.802 29.768 32.600 -0.050 0.000 2.443 129 M HN 0.497 nan 8.290 nan 0.000 0.703 130 E N 0.198 120.403 120.200 0.009 0.000 2.216 130 E HA 0.669 5.016 4.350 -0.004 0.000 0.279 130 E C 1.087 177.699 176.600 0.020 0.000 0.997 130 E CA 0.364 56.770 56.400 0.010 0.000 0.817 130 E CB 1.361 31.063 29.700 0.003 0.000 1.096 130 E HN 0.538 nan 8.360 nan 0.000 0.393 131 G N 2.927 111.741 108.800 0.023 0.000 2.526 131 G HA2 -0.185 3.773 3.960 -0.004 0.000 0.250 131 G HA3 -0.185 3.773 3.960 -0.004 0.000 0.250 131 G C -1.008 173.916 174.900 0.040 0.000 1.289 131 G CA -0.757 44.360 45.100 0.029 0.000 0.947 131 G HN 0.589 nan 8.290 nan 0.000 0.517 132 D N 1.465 121.890 120.400 0.042 0.000 2.456 132 D HA 0.371 5.009 4.640 -0.004 0.000 0.287 132 D C -0.436 175.897 176.300 0.055 0.000 1.186 132 D CA -0.145 53.886 54.000 0.051 0.000 0.916 132 D CB 0.602 41.428 40.800 0.045 0.000 1.029 132 D HN 0.298 nan 8.370 nan 0.000 0.498 133 E N 1.230 121.469 120.200 0.066 0.000 2.133 133 E HA 0.182 4.530 4.350 -0.004 0.000 0.274 133 E C 0.002 176.648 176.600 0.078 0.000 0.930 133 E CA -0.370 56.072 56.400 0.069 0.000 0.770 133 E CB 1.759 31.503 29.700 0.074 0.000 1.104 133 E HN 0.320 nan 8.360 nan 0.000 0.403 134 E N 3.037 123.278 120.200 0.069 0.000 2.344 134 E HA 0.216 4.564 4.350 -0.004 0.000 0.270 134 E C -0.171 176.468 176.600 0.065 0.000 1.021 134 E CA -0.037 56.403 56.400 0.067 0.000 0.887 134 E CB 0.896 30.632 29.700 0.060 0.000 0.997 134 E HN 0.253 nan 8.360 nan 0.000 0.429 135 L N 3.329 124.584 121.223 0.052 0.000 2.322 135 L HA 0.406 4.744 4.340 -0.004 0.000 0.281 135 L C 0.467 177.346 176.870 0.013 0.000 1.014 135 L CA -0.817 54.047 54.840 0.039 0.000 0.815 135 L CB 1.433 43.513 42.059 0.034 0.000 1.247 135 L HN 0.306 nan 8.230 nan 0.000 0.421 136 R N 3.388 123.907 120.500 0.031 0.000 2.491 136 R HA 0.436 4.773 4.340 -0.004 0.000 0.283 136 R C -0.531 175.792 176.300 0.038 0.000 1.072 136 R CA 0.114 56.239 56.100 0.041 0.000 1.048 136 R CB 0.829 31.152 30.300 0.039 0.000 0.983 136 R HN 0.573 nan 8.270 nan 0.000 0.450 137 M N 2.937 122.593 119.600 0.092 0.000 2.777 137 M HA 0.603 5.080 4.480 -0.004 0.000 0.307 137 M C -0.730 175.711 176.300 0.233 0.000 1.228 137 M CA -0.988 54.395 55.300 0.140 0.000 0.871 137 M CB 1.975 34.649 32.600 0.122 0.000 1.721 137 M HN 0.465 nan 8.290 nan 0.000 0.487 138 L N 0.724 122.114 121.223 0.277 0.000 2.705 138 L HA 0.715 5.053 4.340 -0.004 0.000 0.260 138 L C -1.863 175.217 176.870 0.349 0.000 0.921 138 L CA -0.349 54.652 54.840 0.268 0.000 0.948 138 L CB 1.521 43.691 42.059 0.185 0.000 1.427 138 L HN 0.899 nan 8.230 nan 0.000 0.432 139 A N 3.385 126.421 122.820 0.360 0.000 2.288 139 A HA 0.984 5.301 4.320 -0.004 0.000 0.328 139 A C -1.188 176.607 177.584 0.352 0.000 1.123 139 A CA -0.357 51.854 52.037 0.290 0.000 0.861 139 A CB 1.300 20.452 19.000 0.253 0.000 1.272 139 A HN 0.940 nan 8.150 nan 0.000 0.490 140 F N -0.769 119.281 119.950 0.165 0.000 2.688 140 F HA 0.728 5.253 4.527 -0.004 0.000 0.308 140 F C -1.624 174.198 175.800 0.036 0.000 1.117 140 F CA -1.117 56.946 58.000 0.105 0.000 0.976 140 F CB 1.051 40.164 39.000 0.188 0.000 1.291 140 F HN 0.561 nan 8.300 nan 0.000 0.439 141 D N 2.336 122.856 120.400 0.200 0.000 2.552 141 D HA 0.751 5.389 4.640 -0.004 0.000 0.239 141 D C -1.367 175.003 176.300 0.117 0.000 1.139 141 D CA -0.448 53.603 54.000 0.086 0.000 0.914 141 D CB 2.619 43.388 40.800 -0.052 0.000 1.461 141 D HN 0.916 nan 8.370 nan 0.000 0.462 142 I N -1.622 119.022 120.570 0.122 0.000 2.571 142 I HA 0.576 4.744 4.170 -0.004 0.000 0.289 142 I C -1.266 174.931 176.117 0.133 0.000 1.115 142 I CA -0.698 60.665 61.300 0.106 0.000 1.045 142 I CB 2.203 40.277 38.000 0.123 0.000 1.238 142 I HN 0.118 nan 8.210 nan 0.000 0.424 143 E N 4.778 125.026 120.200 0.079 0.000 2.133 143 E HA 0.482 4.829 4.350 -0.004 0.000 0.274 143 E C -0.558 176.088 176.600 0.075 0.000 0.930 143 E CA -0.665 55.784 56.400 0.081 0.000 0.770 143 E CB 2.250 31.987 29.700 0.062 0.000 1.104 143 E HN 0.635 nan 8.360 nan 0.000 0.403 144 T N 1.909 116.509 114.554 0.076 0.000 2.852 144 T HA 0.253 4.601 4.350 -0.004 0.000 0.281 144 T C 0.060 174.738 174.700 -0.038 0.000 0.993 144 T CA -0.735 61.397 62.100 0.054 0.000 0.933 144 T CB 0.620 69.506 68.868 0.030 0.000 1.187 144 T HN 0.205 nan 8.240 nan 0.000 0.559 145 L N 1.087 122.273 121.223 -0.063 0.000 2.473 145 L HA 0.444 4.781 4.340 -0.004 0.000 0.268 145 L C 0.891 177.639 176.870 -0.203 0.000 1.215 145 L CA 0.209 54.934 54.840 -0.192 0.000 0.823 145 L CB 0.363 42.340 42.059 -0.136 0.000 1.099 145 L HN 0.766 nan 8.230 nan 0.000 0.483 146 A N 2.665 125.238 122.820 -0.412 0.000 2.577 146 A HA 0.266 4.583 4.320 -0.004 0.000 0.280 146 A C -0.272 177.179 177.584 -0.221 0.000 1.331 146 A CA -0.138 51.736 52.037 -0.272 0.000 0.935 146 A CB -1.071 17.823 19.000 -0.175 0.000 1.082 146 A HN 0.861 nan 8.150 nan 0.000 0.525 147 H N -0.746 118.357 119.070 0.054 0.000 2.572 147 H HA 0.793 5.347 4.556 -0.004 0.000 0.359 147 H C -0.118 175.246 175.328 0.061 0.000 1.134 147 H CA -0.239 55.842 56.048 0.056 0.000 1.187 147 H CB 1.917 31.713 29.762 0.057 0.000 1.597 147 H HN 0.436 nan 8.280 nan 0.000 0.524 148 A N 0.926 123.860 122.820 0.189 0.000 2.592 148 A HA 0.495 4.813 4.320 -0.004 0.000 0.300 148 A C 0.116 177.757 177.584 0.094 0.000 0.994 148 A CA -0.062 52.051 52.037 0.128 0.000 0.707 148 A CB 0.272 19.342 19.000 0.117 0.000 1.273 148 A HN 0.909 nan 8.150 nan 0.000 0.413 149 G N -0.782 108.063 108.800 0.076 0.000 2.535 149 G HA2 0.577 4.534 3.960 -0.004 0.000 0.191 149 G HA3 0.577 4.534 3.960 -0.004 0.000 0.191 149 G C 0.629 175.562 174.900 0.054 0.000 1.242 149 G CA 1.336 46.471 45.100 0.059 0.000 0.797 149 G HN 2.124 nan 8.290 nan 0.000 0.863 150 A N -0.507 122.347 122.820 0.058 0.000 2.733 150 A HA 0.685 5.003 4.320 -0.004 0.000 0.232 150 A C 1.121 178.741 177.584 0.061 0.000 1.251 150 A CA 1.007 53.076 52.037 0.053 0.000 1.015 150 A CB 0.128 19.153 19.000 0.042 0.000 1.291 150 A HN 0.949 nan 8.150 nan 0.000 0.595 151 A N 0.752 123.615 122.820 0.072 0.000 3.118 151 A HA 0.601 4.919 4.320 -0.004 0.000 0.256 151 A C 0.934 178.583 177.584 0.109 0.000 1.667 151 A CA 0.560 52.646 52.037 0.082 0.000 1.338 151 A CB -1.040 18.014 19.000 0.088 0.000 1.127 151 A HN 1.182 nan 8.150 nan 0.000 0.634 152 A N -0.339 122.543 122.820 0.104 0.000 2.577 152 A HA 0.546 4.863 4.320 -0.004 0.000 0.280 152 A C 1.248 178.919 177.584 0.145 0.000 1.331 152 A CA 0.570 52.685 52.037 0.129 0.000 0.935 152 A CB -0.187 18.877 19.000 0.107 0.000 1.082 152 A HN 0.954 nan 8.150 nan 0.000 0.525 153 G N -1.920 106.958 108.800 0.129 0.000 2.578 153 G HA2 0.517 4.475 3.960 -0.004 0.000 0.184 153 G HA3 0.517 4.475 3.960 -0.004 0.000 0.184 153 G C 0.254 175.175 174.900 0.036 0.000 1.289 153 G CA 0.860 46.014 45.100 0.090 0.000 0.847 153 G HN 0.999 nan 8.290 nan 0.000 0.880 154 A N -1.613 121.236 122.820 0.049 0.000 2.583 154 A HA 0.902 5.219 4.320 -0.004 0.000 0.289 154 A C 0.410 178.025 177.584 0.052 0.000 1.151 154 A CA 0.237 52.256 52.037 -0.030 0.000 0.695 154 A CB 0.990 19.958 19.000 -0.054 0.000 1.290 154 A HN 1.533 nan 8.150 nan 0.000 0.419 155 G N -0.677 108.130 108.800 0.012 0.000 2.911 155 G HA2 0.440 4.397 3.960 -0.004 0.000 0.103 155 G HA3 0.440 4.397 3.960 -0.004 0.000 0.103 155 G C -2.980 171.944 174.900 0.040 0.000 2.154 155 G CA 0.903 46.044 45.100 0.068 0.000 1.076 155 G HN 1.285 nan 8.290 nan 0.000 0.296 156 P HA 0.809 nan 4.420 nan 0.000 0.298 156 P C -1.907 175.453 177.300 0.101 0.000 1.120 156 P CA -0.625 62.496 63.100 0.036 0.000 1.271 156 P CB 2.870 34.595 31.700 0.040 0.000 1.708 157 I N -0.897 119.704 120.570 0.052 0.000 2.739 157 I HA 0.229 4.396 4.170 -0.004 0.000 0.287 157 I C -1.039 175.133 176.117 0.092 0.000 1.558 157 I CA -0.616 60.748 61.300 0.107 0.000 1.050 157 I CB 1.035 39.086 38.000 0.085 0.000 1.432 157 I HN 0.223 nan 8.210 nan 0.000 0.432 158 L N 6.122 127.391 121.223 0.077 0.000 2.515 158 L HA 0.433 4.770 4.340 -0.004 0.000 0.202 158 L C 0.284 177.289 176.870 0.224 0.000 1.056 158 L CA 0.312 55.217 54.840 0.109 0.000 0.847 158 L CB 0.246 42.160 42.059 -0.242 0.000 1.131 158 L HN 0.664 nan 8.230 nan 0.000 0.484 159 M N -0.717 118.960 119.600 0.129 0.000 2.520 159 M HA 0.524 5.001 4.480 -0.004 0.000 0.283 159 M C -1.683 174.634 176.300 0.029 0.000 1.237 159 M CA -0.547 54.822 55.300 0.115 0.000 0.885 159 M CB 3.031 35.695 32.600 0.107 0.000 1.727 159 M HN -0.184 nan 8.290 nan 0.000 0.468 160 I N 2.457 123.011 120.570 -0.028 0.000 2.406 160 I HA 0.488 4.656 4.170 -0.004 0.000 0.290 160 I C -0.418 175.618 176.117 -0.134 0.000 0.999 160 I CA -0.575 60.623 61.300 -0.170 0.000 1.124 160 I CB 2.336 40.072 38.000 -0.441 0.000 1.289 160 I HN 0.900 nan 8.210 nan 0.000 0.441 161 S N 6.025 121.655 115.700 -0.116 0.000 2.478 161 S HA 0.718 5.185 4.470 -0.004 0.000 0.312 161 S C -0.921 173.658 174.600 -0.035 0.000 1.094 161 S CA -0.672 57.447 58.200 -0.135 0.000 1.081 161 S CB 1.153 64.249 63.200 -0.173 0.000 1.007 161 S HN 0.548 nan 8.310 nan 0.000 0.475 162 Y N 0.387 120.629 120.300 -0.098 0.000 2.512 162 Y HA 0.921 5.469 4.550 -0.004 0.000 0.348 162 Y C -0.606 175.257 175.900 -0.062 0.000 0.990 162 Y CA -1.497 56.592 58.100 -0.019 0.000 1.033 162 Y CB 1.033 39.519 38.460 0.043 0.000 1.259 162 Y HN 0.903 nan 8.280 nan 0.000 0.461 163 A N 2.283 125.156 122.820 0.087 0.000 2.380 163 A HA 0.759 5.076 4.320 -0.004 0.000 0.315 163 A C -1.381 176.032 177.584 -0.285 0.000 1.101 163 A CA -0.342 51.624 52.037 -0.118 0.000 0.771 163 A CB 1.763 20.696 19.000 -0.112 0.000 1.287 163 A HN 0.918 nan 8.150 nan 0.000 0.436 164 D N -1.005 119.078 120.400 -0.529 0.000 2.825 164 D HA 0.182 4.820 4.640 -0.004 0.000 0.327 164 D C -0.193 175.710 176.300 -0.662 0.000 1.277 164 D CA -0.348 53.248 54.000 -0.673 0.000 0.950 164 D CB 1.041 41.739 40.800 -0.171 0.000 1.438 164 D HN 0.340 nan 8.370 nan 0.000 0.526 165 E N 0.160 120.176 120.200 -0.306 0.000 2.418 165 E HA -0.090 4.258 4.350 -0.004 0.000 0.197 165 E C 0.570 177.143 176.600 -0.046 0.000 1.026 165 E CA 0.556 56.918 56.400 -0.062 0.000 0.862 165 E CB 0.225 29.960 29.700 0.060 0.000 0.799 165 E HN 0.431 nan 8.360 nan 0.000 0.518 166 E N 0.105 120.262 120.200 -0.073 0.000 2.437 166 E HA 0.239 4.587 4.350 -0.004 0.000 0.195 166 E C 0.190 176.762 176.600 -0.047 0.000 1.029 166 E CA 0.124 56.507 56.400 -0.029 0.000 0.948 166 E CB 0.111 29.812 29.700 0.002 0.000 1.082 166 E HN 0.192 nan 8.360 nan 0.000 0.456 167 G N 0.179 108.923 108.800 -0.094 0.000 2.566 167 G HA2 0.045 4.003 3.960 -0.004 0.000 0.599 167 G HA3 0.045 4.003 3.960 -0.004 0.000 0.599 167 G C -0.941 173.849 174.900 -0.183 0.000 1.292 167 G CA -0.550 44.483 45.100 -0.111 0.000 0.922 167 G HN 0.401 nan 8.290 nan 0.000 0.514 168 A N 0.216 122.897 122.820 -0.231 0.000 2.375 168 A HA 0.886 5.203 4.320 -0.004 0.000 0.291 168 A C 0.071 177.387 177.584 -0.446 0.000 1.160 168 A CA -0.198 51.638 52.037 -0.336 0.000 0.747 168 A CB 1.313 20.131 19.000 -0.303 0.000 1.170 168 A HN 0.913 nan 8.150 nan 0.000 0.458 169 R N 0.239 120.367 120.500 -0.619 0.000 2.797 169 R HA 0.816 5.153 4.340 -0.004 0.000 0.251 169 R C -0.532 175.473 176.300 -0.491 0.000 1.107 169 R CA -0.588 55.201 56.100 -0.518 0.000 1.084 169 R CB 1.363 31.386 30.300 -0.462 0.000 1.205 169 R HN 0.432 nan 8.270 nan 0.000 0.515 170 V N 1.205 121.008 119.914 -0.186 0.000 2.914 170 V HA 0.556 4.674 4.120 -0.004 0.000 0.314 170 V C -0.507 175.596 176.094 0.015 0.000 1.084 170 V CA -0.740 61.514 62.300 -0.077 0.000 0.963 170 V CB 2.148 33.999 31.823 0.046 0.000 1.025 170 V HN 0.520 nan 8.190 nan 0.000 0.432 171 I N 3.258 123.854 120.570 0.045 0.000 2.476 171 I HA 0.500 4.668 4.170 -0.004 0.000 0.281 171 I C -0.280 175.922 176.117 0.142 0.000 1.040 171 I CA -0.161 61.201 61.300 0.104 0.000 1.094 171 I CB 2.023 40.095 38.000 0.121 0.000 1.219 171 I HN 0.809 nan 8.210 nan 0.000 0.450 172 T N 1.256 115.910 114.554 0.167 0.000 2.907 172 T HA 0.376 4.724 4.350 -0.004 0.000 0.292 172 T C -0.042 174.826 174.700 0.279 0.000 1.043 172 T CA -0.747 61.492 62.100 0.232 0.000 1.003 172 T CB 1.639 70.601 68.868 0.158 0.000 1.084 172 T HN 0.619 nan 8.240 nan 0.000 0.483 173 W N 1.978 123.387 121.300 0.182 0.000 3.314 173 W HA 0.501 5.159 4.660 -0.004 0.000 0.419 173 W C -0.341 176.283 176.519 0.175 0.000 1.021 173 W CA -0.903 56.538 57.345 0.160 0.000 1.935 173 W CB -0.745 28.808 29.460 0.156 0.000 1.008 173 W HN 0.477 nan 8.180 nan 0.000 0.803 174 K N 1.970 122.320 120.400 -0.084 0.000 2.469 174 K HA 0.215 4.532 4.320 -0.004 0.000 0.254 174 K C -0.634 175.888 176.600 -0.130 0.000 0.939 174 K CA -0.529 55.603 56.287 -0.258 0.000 0.812 174 K CB 1.260 33.436 32.500 -0.540 0.000 1.301 174 K HN -0.119 nan 8.250 nan 0.000 0.433 175 N N 4.258 122.874 118.700 -0.140 0.000 2.402 175 N HA 0.237 4.975 4.740 -0.004 0.000 0.259 175 N C -0.485 174.964 175.510 -0.101 0.000 1.167 175 N CA 0.207 53.204 53.050 -0.090 0.000 0.949 175 N CB 0.172 38.613 38.487 -0.077 0.000 1.212 175 N HN 0.415 nan 8.380 nan 0.000 0.493 176 I N 1.026 121.552 120.570 -0.074 0.000 2.571 176 I HA 0.166 4.334 4.170 -0.004 0.000 0.289 176 I C -0.981 175.091 176.117 -0.076 0.000 1.115 176 I CA -0.727 60.527 61.300 -0.077 0.000 1.045 176 I CB 2.273 40.233 38.000 -0.067 0.000 1.238 176 I HN 0.110 nan 8.210 nan 0.000 0.424 177 D N 7.090 127.436 120.400 -0.090 0.000 2.438 177 D HA 0.525 5.162 4.640 -0.004 0.000 0.257 177 D C -0.734 175.472 176.300 -0.156 0.000 1.148 177 D CA -0.080 53.857 54.000 -0.104 0.000 0.902 177 D CB 1.130 41.886 40.800 -0.073 0.000 1.062 177 D HN 0.209 nan 8.370 nan 0.000 0.518 178 L N 2.477 123.546 121.223 -0.258 0.000 2.334 178 L HA 0.469 4.807 4.340 -0.004 0.000 0.272 178 L C -1.054 175.573 176.870 -0.405 0.000 1.020 178 L CA -2.035 52.559 54.840 -0.410 0.000 0.812 178 L CB 1.657 43.273 42.059 -0.739 0.000 1.264 178 L HN 0.140 nan 8.230 nan 0.000 0.439 179 P HA -0.211 nan 4.420 nan 0.000 0.225 179 P C 0.212 177.467 177.300 -0.075 0.000 1.141 179 P CA 1.594 64.602 63.100 -0.154 0.000 0.774 179 P CB -0.090 31.567 31.700 -0.073 0.000 0.760 180 Y N -3.486 116.790 120.300 -0.039 0.000 2.448 180 Y HA 0.385 4.932 4.550 -0.004 0.000 0.257 180 Y C 0.602 176.462 175.900 -0.066 0.000 1.089 180 Y CA -1.156 56.907 58.100 -0.061 0.000 1.245 180 Y CB -0.534 37.875 38.460 -0.085 0.000 1.282 180 Y HN -0.374 nan 8.280 nan 0.000 0.529 181 V N 2.527 122.444 119.914 0.006 0.000 2.953 181 V HA 0.212 4.330 4.120 -0.004 0.000 0.304 181 V C -0.204 175.911 176.094 0.035 0.000 1.073 181 V CA -0.626 61.711 62.300 0.061 0.000 1.064 181 V CB 1.461 33.270 31.823 -0.022 0.000 1.047 181 V HN 0.269 nan 8.190 nan 0.000 0.478 182 E N 1.211 121.446 120.200 0.058 0.000 2.255 182 E HA 0.319 4.666 4.350 -0.004 0.000 0.256 182 E C -1.185 175.460 176.600 0.074 0.000 0.887 182 E CA -0.359 56.079 56.400 0.063 0.000 0.782 182 E CB 1.744 31.496 29.700 0.087 0.000 1.214 182 E HN 0.617 nan 8.360 nan 0.000 0.417 183 S N 2.185 117.918 115.700 0.055 0.000 2.481 183 S HA 0.196 4.663 4.470 -0.004 0.000 0.276 183 S C 0.386 175.045 174.600 0.097 0.000 1.247 183 S CA -0.483 57.756 58.200 0.064 0.000 1.053 183 S CB 0.620 63.837 63.200 0.029 0.000 0.925 183 S HN 0.231 nan 8.310 nan 0.000 0.491 184 V N 2.966 122.970 119.914 0.150 0.000 3.406 184 V HA 0.360 4.477 4.120 -0.004 0.000 0.305 184 V C 1.221 177.432 176.094 0.195 0.000 1.136 184 V CA -0.493 61.912 62.300 0.174 0.000 1.011 184 V CB 1.645 33.603 31.823 0.225 0.000 1.221 184 V HN 0.936 nan 8.190 nan 0.000 0.454 185 S N -1.157 114.651 115.700 0.180 0.000 2.468 185 S HA 0.180 4.648 4.470 -0.004 0.000 0.226 185 S C 0.556 175.298 174.600 0.238 0.000 1.051 185 S CA 0.142 58.446 58.200 0.173 0.000 0.943 185 S CB 0.307 63.571 63.200 0.105 0.000 0.810 185 S HN 0.753 nan 8.310 nan 0.000 0.509 186 T N 1.448 116.120 114.554 0.197 0.000 2.816 186 T HA 0.316 4.663 4.350 -0.004 0.000 0.299 186 T C 0.455 175.055 174.700 -0.167 0.000 1.230 186 T CA -0.566 61.568 62.100 0.056 0.000 1.007 186 T CB 2.257 71.085 68.868 -0.067 0.000 1.289 186 T HN 0.338 nan 8.240 nan 0.000 0.508 187 E N 1.014 120.685 120.200 -0.881 0.000 2.338 187 E HA -0.091 4.257 4.350 -0.004 0.000 0.197 187 E C 1.686 178.063 176.600 -0.372 0.000 1.007 187 E CA 1.123 56.948 56.400 -0.958 0.000 0.849 187 E CB 0.086 29.014 29.700 -1.287 0.000 0.774 187 E HN 0.546 nan 8.360 nan 0.000 0.506 188 K N 0.376 120.605 120.400 -0.286 0.000 2.167 188 K HA -0.088 4.230 4.320 -0.004 0.000 0.203 188 K C 1.722 178.283 176.600 -0.065 0.000 1.052 188 K CA 0.946 57.139 56.287 -0.156 0.000 0.956 188 K CB 0.241 32.657 32.500 -0.140 0.000 0.735 188 K HN 0.036 nan 8.250 nan 0.000 0.451 189 E N 0.748 120.928 120.200 -0.032 0.000 2.216 189 E HA -0.142 4.206 4.350 -0.004 0.000 0.192 189 E C 1.784 178.420 176.600 0.061 0.000 0.988 189 E CA 0.610 57.024 56.400 0.024 0.000 0.834 189 E CB -0.069 29.660 29.700 0.047 0.000 0.772 189 E HN 0.422 nan 8.360 nan 0.000 0.479 190 M N 0.431 120.074 119.600 0.071 0.000 2.108 190 M HA -0.167 4.311 4.480 -0.004 0.000 0.261 190 M C 1.974 178.351 176.300 0.127 0.000 1.066 190 M CA 1.442 56.815 55.300 0.122 0.000 1.107 190 M CB -0.037 32.652 32.600 0.148 0.000 1.356 190 M HN 0.017 nan 8.290 nan 0.000 0.406 191 I N -0.062 120.562 120.570 0.090 0.000 2.252 191 I HA -0.291 3.877 4.170 -0.004 0.000 0.245 191 I C 2.520 178.719 176.117 0.137 0.000 1.102 191 I CA 1.274 62.660 61.300 0.143 0.000 1.385 191 I CB -0.617 37.418 38.000 0.059 0.000 1.064 191 I HN 0.370 nan 8.210 nan 0.000 0.414 192 K N 1.232 121.674 120.400 0.071 0.000 2.057 192 K HA -0.264 4.054 4.320 -0.004 0.000 0.207 192 K C 2.388 179.016 176.600 0.046 0.000 1.049 192 K CA 1.526 57.836 56.287 0.038 0.000 0.931 192 K CB -0.046 32.465 32.500 0.019 0.000 0.714 192 K HN -0.021 nan 8.250 nan 0.000 0.440 193 R N 0.870 121.419 120.500 0.083 0.000 2.083 193 R HA -0.158 4.179 4.340 -0.004 0.000 0.237 193 R C 2.031 178.409 176.300 0.129 0.000 1.137 193 R CA 1.992 58.148 56.100 0.095 0.000 0.951 193 R CB -1.211 29.160 30.300 0.119 0.000 0.851 193 R HN 0.425 nan 8.270 nan 0.000 0.434 194 F N 0.334 120.266 119.950 -0.030 0.000 2.091 194 F HA -0.228 4.296 4.527 -0.004 0.000 0.299 194 F C 1.701 177.402 175.800 -0.164 0.000 1.103 194 F CA 1.333 59.275 58.000 -0.097 0.000 1.228 194 F CB -0.055 38.905 39.000 -0.068 0.000 0.984 194 F HN 0.051 nan 8.300 nan 0.000 0.477 195 L N 0.429 121.539 121.223 -0.188 0.000 2.131 195 L HA -0.241 4.096 4.340 -0.004 0.000 0.210 195 L C 2.397 179.111 176.870 -0.259 0.000 1.092 195 L CA 1.542 56.164 54.840 -0.363 0.000 0.759 195 L CB -0.608 41.314 42.059 -0.229 0.000 0.903 195 L HN 0.175 nan 8.230 nan 0.000 0.435 196 K N -0.109 120.209 120.400 -0.137 0.000 2.186 196 K HA -0.059 4.258 4.320 -0.004 0.000 0.202 196 K C 2.001 178.535 176.600 -0.111 0.000 1.052 196 K CA 0.505 56.730 56.287 -0.103 0.000 0.965 196 K CB 0.278 32.751 32.500 -0.046 0.000 0.746 196 K HN 0.037 nan 8.250 nan 0.000 0.457 197 V N 1.780 121.628 119.914 -0.109 0.000 2.343 197 V HA -0.267 3.850 4.120 -0.004 0.000 0.247 197 V C 2.221 178.195 176.094 -0.201 0.000 1.051 197 V CA 1.704 63.917 62.300 -0.146 0.000 1.036 197 V CB -0.320 31.369 31.823 -0.222 0.000 0.654 197 V HN 0.330 nan 8.190 nan 0.000 0.451 198 I N -0.346 120.066 120.570 -0.264 0.000 2.394 198 I HA -0.220 3.947 4.170 -0.004 0.000 0.251 198 I C 2.524 178.518 176.117 -0.204 0.000 1.136 198 I CA 1.207 62.349 61.300 -0.263 0.000 1.425 198 I CB -0.259 37.504 38.000 -0.394 0.000 1.079 198 I HN 0.330 nan 8.210 nan 0.000 0.425 199 Q N 1.075 120.757 119.800 -0.197 0.000 2.369 199 Q HA -0.148 4.189 4.340 -0.004 0.000 0.206 199 Q C 1.722 177.659 176.000 -0.105 0.000 0.963 199 Q CA 1.359 57.071 55.803 -0.152 0.000 0.894 199 Q CB 0.091 28.744 28.738 -0.142 0.000 0.965 199 Q HN 0.510 nan 8.270 nan 0.000 0.475 200 E N -0.788 119.355 120.200 -0.095 0.000 2.099 200 E HA -0.015 4.332 4.350 -0.004 0.000 0.191 200 E C 1.662 178.231 176.600 -0.052 0.000 0.962 200 E CA 0.552 56.916 56.400 -0.060 0.000 0.826 200 E CB 0.135 29.808 29.700 -0.044 0.000 0.788 200 E HN 0.221 nan 8.360 nan 0.000 0.461 201 K N 0.739 121.100 120.400 -0.066 0.000 2.228 201 K HA -0.059 4.259 4.320 -0.004 0.000 0.202 201 K C 0.094 176.665 176.600 -0.048 0.000 1.051 201 K CA 0.452 56.712 56.287 -0.046 0.000 0.960 201 K CB 0.123 32.594 32.500 -0.049 0.000 0.743 201 K HN -0.026 nan 8.250 nan 0.000 0.458 202 D N 1.418 121.771 120.400 -0.078 0.000 3.038 202 D HA -0.085 4.552 4.640 -0.004 0.000 0.229 202 D C -2.597 173.661 176.300 -0.069 0.000 1.182 202 D CA 0.085 54.029 54.000 -0.093 0.000 0.852 202 D CB -0.178 40.572 40.800 -0.084 0.000 0.932 202 D HN 0.054 nan 8.370 nan 0.000 0.406 203 P HA 0.134 nan 4.420 nan 0.000 0.272 203 P C 0.597 177.885 177.300 -0.020 0.000 1.223 203 P CA -0.307 62.786 63.100 -0.011 0.000 0.784 203 P CB 0.604 32.321 31.700 0.029 0.000 0.923 204 D N -0.031 120.376 120.400 0.012 0.000 2.338 204 D HA 0.061 4.699 4.640 -0.004 0.000 0.208 204 D C 0.076 176.411 176.300 0.059 0.000 0.997 204 D CA 0.979 54.994 54.000 0.026 0.000 0.880 204 D CB 0.527 41.358 40.800 0.052 0.000 0.980 204 D HN 0.081 nan 8.370 nan 0.000 0.509 205 V N 1.695 121.647 119.914 0.064 0.000 2.638 205 V HA 0.361 4.479 4.120 -0.004 0.000 0.306 205 V C -0.407 175.807 176.094 0.201 0.000 1.052 205 V CA -0.696 61.676 62.300 0.119 0.000 0.885 205 V CB 2.763 34.557 31.823 -0.048 0.000 0.999 205 V HN -0.080 nan 8.190 nan 0.000 0.424 206 L N 5.667 127.080 121.223 0.316 0.000 2.318 206 L HA 0.594 4.932 4.340 -0.004 0.000 0.277 206 L C -0.679 176.451 176.870 0.434 0.000 1.008 206 L CA -0.260 54.823 54.840 0.405 0.000 0.846 206 L CB 1.493 43.857 42.059 0.508 0.000 1.220 206 L HN 0.502 nan 8.230 nan 0.000 0.423 207 I N 2.928 123.689 120.570 0.318 0.000 2.353 207 I HA 0.466 4.634 4.170 -0.004 0.000 0.293 207 I C 0.469 176.611 176.117 0.041 0.000 0.992 207 I CA -0.137 61.295 61.300 0.221 0.000 1.268 207 I CB 1.791 39.918 38.000 0.212 0.000 1.387 207 I HN 0.583 nan 8.210 nan 0.000 0.478 208 T N 2.046 116.606 114.554 0.011 0.000 2.883 208 T HA 0.408 4.755 4.350 -0.004 0.000 0.296 208 T C -1.214 173.475 174.700 -0.019 0.000 1.117 208 T CA -0.712 61.324 62.100 -0.106 0.000 1.006 208 T CB 1.713 70.521 68.868 -0.101 0.000 1.191 208 T HN 0.374 nan 8.240 nan 0.000 0.508 209 Y N 2.661 122.896 120.300 -0.108 0.000 2.587 209 Y HA 0.429 4.976 4.550 -0.004 0.000 0.328 209 Y C 0.972 176.835 175.900 -0.062 0.000 0.980 209 Y CA -0.722 57.324 58.100 -0.091 0.000 1.272 209 Y CB -0.252 38.150 38.460 -0.097 0.000 1.094 209 Y HN 1.009 nan 8.280 nan 0.000 0.503 210 N N 2.795 121.265 118.700 -0.382 0.000 2.818 210 N HA -0.174 4.563 4.740 -0.004 0.000 0.250 210 N C 0.823 176.364 175.510 0.052 0.000 1.108 210 N CA 0.809 53.699 53.050 -0.267 0.000 0.745 210 N CB -0.959 37.206 38.487 -0.537 0.000 1.104 210 N HN 0.999 nan 8.380 nan 0.000 0.557 211 G N -0.322 108.592 108.800 0.190 0.000 2.679 211 G HA2 -0.171 3.786 3.960 -0.004 0.000 0.212 211 G HA3 -0.171 3.786 3.960 -0.004 0.000 0.212 211 G C 1.045 176.286 174.900 0.567 0.000 1.137 211 G CA 0.945 46.261 45.100 0.360 0.000 0.787 211 G HN 0.451 nan 8.290 nan 0.000 0.534 212 D N -0.040 120.638 120.400 0.462 0.000 2.269 212 D HA -0.008 4.630 4.640 -0.004 0.000 0.208 212 D C 1.913 178.391 176.300 0.296 0.000 0.963 212 D CA 0.680 54.918 54.000 0.397 0.000 0.864 212 D CB 0.184 41.121 40.800 0.228 0.000 0.936 212 D HN 0.202 nan 8.370 nan 0.000 0.505 213 N N -1.680 117.174 118.700 0.258 0.000 2.145 213 N HA 0.055 4.793 4.740 -0.004 0.000 0.219 213 N C 0.138 175.817 175.510 0.282 0.000 1.266 213 N CA -0.039 53.161 53.050 0.250 0.000 0.902 213 N CB 1.172 39.770 38.487 0.184 0.000 1.078 213 N HN 0.149 nan 8.380 nan 0.000 0.513 214 F N 1.438 121.449 119.950 0.102 0.000 1.996 214 F HA 0.273 4.798 4.527 -0.004 0.000 0.222 214 F C 1.447 177.312 175.800 0.108 0.000 1.203 214 F CA 0.282 58.316 58.000 0.057 0.000 1.296 214 F CB -0.363 38.626 39.000 -0.019 0.000 1.782 214 F HN -0.286 nan 8.300 nan 0.000 0.334 215 D N 0.890 121.336 120.400 0.077 0.000 2.370 215 D HA -0.302 4.336 4.640 -0.004 0.000 0.190 215 D C 2.229 178.492 176.300 -0.062 0.000 1.019 215 D CA 2.757 56.736 54.000 -0.036 0.000 0.869 215 D CB -0.798 40.065 40.800 0.106 0.000 0.944 215 D HN 0.280 nan 8.370 nan 0.000 0.456 216 F N 1.242 121.245 119.950 0.089 0.000 2.146 216 F HA -0.061 4.463 4.527 -0.004 0.000 0.298 216 F C 2.681 178.440 175.800 -0.069 0.000 1.096 216 F CA 0.901 58.937 58.000 0.060 0.000 1.275 216 F CB -0.616 38.448 39.000 0.107 0.000 1.008 216 F HN -0.066 nan 8.300 nan 0.000 0.480 217 A N -0.798 122.094 122.820 0.121 0.000 1.940 217 A HA -0.260 4.058 4.320 -0.004 0.000 0.219 217 A C 2.045 179.592 177.584 -0.061 0.000 1.176 217 A CA 1.686 53.721 52.037 -0.004 0.000 0.631 217 A CB -1.261 17.730 19.000 -0.015 0.000 0.814 217 A HN 0.436 nan 8.150 nan 0.000 0.446 218 Y N -0.020 120.088 120.300 -0.320 0.000 2.130 218 Y HA -0.027 4.520 4.550 -0.004 0.000 0.287 218 Y C 2.097 177.794 175.900 -0.338 0.000 1.124 218 Y CA 1.445 59.321 58.100 -0.373 0.000 1.118 218 Y CB -0.478 37.619 38.460 -0.605 0.000 0.994 218 Y HN 0.193 nan 8.280 nan 0.000 0.497 219 L N 0.320 121.381 121.223 -0.271 0.000 2.263 219 L HA -0.282 4.055 4.340 -0.004 0.000 0.216 219 L C 2.483 178.943 176.870 -0.684 0.000 1.111 219 L CA 1.663 56.185 54.840 -0.531 0.000 0.773 219 L CB -0.430 41.205 42.059 -0.707 0.000 0.906 219 L HN 0.221 nan 8.230 nan 0.000 0.439 220 K N 0.687 120.823 120.400 -0.441 0.000 1.991 220 K HA -0.196 4.122 4.320 -0.004 0.000 0.208 220 K C 2.245 178.693 176.600 -0.253 0.000 1.038 220 K CA 1.175 57.279 56.287 -0.305 0.000 0.943 220 K CB -0.029 32.397 32.500 -0.125 0.000 0.736 220 K HN 0.018 nan 8.250 nan 0.000 0.440 221 K N 0.662 120.924 120.400 -0.230 0.000 2.009 221 K HA -0.190 4.128 4.320 -0.004 0.000 0.210 221 K C 2.031 178.463 176.600 -0.279 0.000 1.049 221 K CA 1.519 57.676 56.287 -0.216 0.000 0.929 221 K CB -0.121 32.262 32.500 -0.195 0.000 0.714 221 K HN -0.071 nan 8.250 nan 0.000 0.440 222 R N 0.308 120.560 120.500 -0.413 0.000 2.395 222 R HA -0.006 4.331 4.340 -0.004 0.000 0.202 222 R C 1.323 177.427 176.300 -0.328 0.000 1.088 222 R CA 0.906 56.737 56.100 -0.448 0.000 1.090 222 R CB -0.402 29.490 30.300 -0.680 0.000 0.876 222 R HN 0.201 nan 8.270 nan 0.000 0.477 223 S N -1.574 113.960 115.700 -0.277 0.000 2.741 223 S HA 0.126 4.593 4.470 -0.004 0.000 0.245 223 S C 0.907 175.423 174.600 -0.141 0.000 1.083 223 S CA -0.276 57.798 58.200 -0.211 0.000 0.873 223 S CB 0.137 63.189 63.200 -0.247 0.000 0.814 223 S HN 0.455 nan 8.310 nan 0.000 0.476 224 E N 1.541 121.659 120.200 -0.136 0.000 2.418 224 E HA -0.027 4.320 4.350 -0.004 0.000 0.197 224 E C 1.617 178.161 176.600 -0.093 0.000 1.026 224 E CA 1.022 57.366 56.400 -0.094 0.000 0.862 224 E CB -0.181 29.469 29.700 -0.083 0.000 0.799 224 E HN 0.754 nan 8.360 nan 0.000 0.518 225 M N -1.460 118.068 119.600 -0.119 0.000 2.428 225 M HA 0.190 4.667 4.480 -0.004 0.000 0.239 225 M C 0.595 176.831 176.300 -0.106 0.000 1.121 225 M CA 0.570 55.805 55.300 -0.108 0.000 1.019 225 M CB 0.560 33.086 32.600 -0.123 0.000 1.485 225 M HN -0.084 nan 8.290 nan 0.000 0.484 226 L N 1.215 122.371 121.223 -0.112 0.000 3.229 226 L HA 0.504 4.841 4.340 -0.004 0.000 0.286 226 L C 0.774 177.596 176.870 -0.079 0.000 1.239 226 L CA 0.079 54.856 54.840 -0.105 0.000 1.035 226 L CB 0.610 42.587 42.059 -0.136 0.000 1.408 226 L HN 0.540 nan 8.230 nan 0.000 0.593 227 G N 0.689 109.449 108.800 -0.067 0.000 2.359 227 G HA2 -0.179 3.779 3.960 -0.004 0.000 0.298 227 G HA3 -0.179 3.779 3.960 -0.004 0.000 0.298 227 G C -0.298 174.578 174.900 -0.040 0.000 1.030 227 G CA 0.445 45.516 45.100 -0.048 0.000 1.149 227 G HN 0.141 nan 8.290 nan 0.000 0.512 228 V N 0.688 120.579 119.914 -0.038 0.000 2.623 228 V HA 0.381 4.499 4.120 -0.004 0.000 0.304 228 V C 0.256 176.357 176.094 0.013 0.000 1.054 228 V CA -1.219 61.072 62.300 -0.015 0.000 0.882 228 V CB 2.021 33.834 31.823 -0.015 0.000 1.002 228 V HN 0.434 nan 8.190 nan 0.000 0.424 229 K N 4.086 124.498 120.400 0.020 0.000 2.312 229 K HA 0.347 4.664 4.320 -0.004 0.000 0.287 229 K C -0.678 175.975 176.600 0.089 0.000 1.062 229 K CA -0.272 56.037 56.287 0.036 0.000 0.934 229 K CB 0.751 33.251 32.500 0.001 0.000 1.027 229 K HN 0.516 nan 8.250 nan 0.000 0.478 230 F N 5.135 125.038 119.950 -0.079 0.000 2.499 230 F HA 0.225 4.750 4.527 -0.004 0.000 0.353 230 F C -0.582 175.161 175.800 -0.095 0.000 1.196 230 F CA -1.260 56.682 58.000 -0.097 0.000 1.244 230 F CB -0.093 38.859 39.000 -0.079 0.000 1.577 230 F HN 0.330 nan 8.300 nan 0.000 0.614 231 I N 6.086 126.477 120.570 -0.298 0.000 2.301 231 I HA 0.140 4.308 4.170 -0.004 0.000 0.292 231 I C 0.517 176.367 176.117 -0.445 0.000 1.046 231 I CA 0.403 61.525 61.300 -0.298 0.000 1.282 231 I CB 1.139 39.028 38.000 -0.185 0.000 1.409 231 I HN 0.559 nan 8.210 nan 0.000 0.484 232 L N 4.650 125.626 121.223 -0.412 0.000 2.803 232 L HA 0.376 4.713 4.340 -0.004 0.000 0.246 232 L C 1.299 178.016 176.870 -0.255 0.000 1.100 232 L CA -0.088 54.515 54.840 -0.395 0.000 0.919 232 L CB 0.278 42.076 42.059 -0.435 0.000 1.285 232 L HN 0.716 nan 8.230 nan 0.000 0.522 233 G N -0.209 108.469 108.800 -0.203 0.000 2.483 233 G HA2 0.151 4.109 3.960 -0.004 0.000 0.248 233 G HA3 0.151 4.109 3.960 -0.004 0.000 0.248 233 G C 0.447 175.248 174.900 -0.164 0.000 1.248 233 G CA -0.343 44.653 45.100 -0.173 0.000 0.838 233 G HN 0.151 nan 8.290 nan 0.000 0.566 234 R N 0.225 120.606 120.500 -0.197 0.000 2.339 234 R HA -0.004 4.333 4.340 -0.004 0.000 0.199 234 R C 0.568 176.856 176.300 -0.019 0.000 1.018 234 R CA 0.940 56.915 56.100 -0.208 0.000 1.036 234 R CB 0.290 30.264 30.300 -0.544 0.000 0.899 234 R HN 0.684 nan 8.270 nan 0.000 0.473 235 D N -1.516 118.897 120.400 0.021 0.000 2.571 235 D HA 0.080 4.718 4.640 -0.004 0.000 0.239 235 D C 0.857 177.173 176.300 0.028 0.000 1.267 235 D CA 0.122 54.176 54.000 0.090 0.000 0.823 235 D CB 0.398 41.295 40.800 0.163 0.000 1.056 235 D HN 0.105 nan 8.370 nan 0.000 0.494 236 G N 0.903 109.690 108.800 -0.023 0.000 2.166 236 G HA2 -0.331 3.627 3.960 -0.004 0.000 0.260 236 G HA3 -0.331 3.627 3.960 -0.004 0.000 0.260 236 G C 0.531 175.401 174.900 -0.049 0.000 0.986 236 G CA 0.759 45.833 45.100 -0.042 0.000 0.683 236 G HN 0.797 nan 8.290 nan 0.000 0.527 237 S N -1.183 114.487 115.700 -0.051 0.000 2.661 237 S HA 0.669 5.137 4.470 -0.004 0.000 0.265 237 S C 0.050 174.604 174.600 -0.077 0.000 1.225 237 S CA 0.038 58.207 58.200 -0.051 0.000 0.986 237 S CB 2.127 65.302 63.200 -0.042 0.000 1.008 237 S HN 0.533 nan 8.310 nan 0.000 0.565 238 E N 0.929 121.097 120.200 -0.054 0.000 2.212 238 E HA 0.432 4.780 4.350 -0.004 0.000 0.268 238 E C -2.598 173.986 176.600 -0.026 0.000 0.902 238 E CA -2.977 53.403 56.400 -0.034 0.000 0.779 238 E CB 1.194 30.901 29.700 0.011 0.000 1.172 238 E HN 0.502 nan 8.360 nan 0.000 0.409 239 P HA -0.099 nan 4.420 nan 0.000 0.261 239 P C -1.086 176.192 177.300 -0.037 0.000 1.173 239 P CA 0.515 63.598 63.100 -0.028 0.000 0.760 239 P CB 0.428 32.170 31.700 0.069 0.000 0.783 240 K N 3.832 124.181 120.400 -0.085 0.000 2.185 240 K HA 0.445 4.762 4.320 -0.004 0.000 0.269 240 K C -0.039 176.537 176.600 -0.040 0.000 0.987 240 K CA -0.702 55.548 56.287 -0.062 0.000 0.865 240 K CB 0.531 32.979 32.500 -0.086 0.000 1.090 240 K HN 0.375 nan 8.250 nan 0.000 0.450 241 I N 2.726 123.296 120.570 0.000 0.000 3.062 241 I HA 0.397 4.564 4.170 -0.004 0.000 0.316 241 I C -0.876 175.319 176.117 0.132 0.000 1.041 241 I CA -0.922 60.411 61.300 0.055 0.000 1.069 241 I CB 1.874 39.861 38.000 -0.022 0.000 1.300 241 I HN 0.727 nan 8.210 nan 0.000 0.518 242 Q N 0.761 120.723 119.800 0.271 0.000 2.889 242 Q HA 0.357 4.695 4.340 -0.004 0.000 0.262 242 Q C -1.427 174.819 176.000 0.410 0.000 0.966 242 Q CA -0.899 55.099 55.803 0.324 0.000 0.858 242 Q CB 0.344 29.206 28.738 0.206 0.000 1.845 242 Q HN 0.375 nan 8.270 nan 0.000 0.464 243 R N 0.596 121.261 120.500 0.274 0.000 2.491 243 R HA 0.388 4.726 4.340 -0.004 0.000 0.283 243 R C 0.187 176.518 176.300 0.052 0.000 1.072 243 R CA -0.083 56.017 56.100 0.001 0.000 1.048 243 R CB 0.353 30.568 30.300 -0.141 0.000 0.983 243 R HN 0.786 nan 8.270 nan 0.000 0.450 244 M N 0.882 120.483 119.600 0.003 0.000 2.367 244 M HA 0.279 4.756 4.480 -0.004 0.000 0.256 244 M C 0.570 176.869 176.300 -0.002 0.000 1.091 244 M CA 0.911 56.236 55.300 0.041 0.000 1.049 244 M CB 1.149 33.773 32.600 0.039 0.000 1.406 244 M HN 0.791 nan 8.290 nan 0.000 0.498 245 G N -1.055 107.707 108.800 -0.062 0.000 1.960 245 G HA2 -0.093 3.864 3.960 -0.004 0.000 0.066 245 G HA3 -0.093 3.864 3.960 -0.004 0.000 0.066 245 G C -0.125 174.709 174.900 -0.111 0.000 0.709 245 G CA 0.108 45.174 45.100 -0.056 0.000 1.109 245 G HN 0.154 nan 8.290 nan 0.000 0.343 246 D N 1.419 121.766 120.400 -0.089 0.000 2.348 246 D HA 0.219 4.856 4.640 -0.004 0.000 0.211 246 D C 1.293 177.497 176.300 -0.160 0.000 0.998 246 D CA 0.746 54.688 54.000 -0.097 0.000 0.873 246 D CB 0.750 41.529 40.800 -0.035 0.000 0.925 246 D HN 0.294 nan 8.370 nan 0.000 0.524 247 R N -1.131 119.250 120.500 -0.199 0.000 2.962 247 R HA 0.505 4.843 4.340 -0.004 0.000 0.256 247 R C -0.677 175.412 176.300 -0.352 0.000 1.199 247 R CA -0.758 55.208 56.100 -0.223 0.000 1.012 247 R CB 0.900 31.216 30.300 0.027 0.000 1.289 247 R HN -0.189 nan 8.270 nan 0.000 0.462 248 F N -0.315 119.687 119.950 0.086 0.000 2.629 248 F HA 0.825 5.349 4.527 -0.004 0.000 0.386 248 F C -0.041 175.830 175.800 0.118 0.000 1.135 248 F CA -0.976 57.087 58.000 0.104 0.000 1.116 248 F CB 1.083 40.148 39.000 0.108 0.000 1.426 248 F HN 0.503 nan 8.300 nan 0.000 0.501 249 A N 0.008 123.071 122.820 0.404 0.000 2.488 249 A HA 0.732 5.049 4.320 -0.004 0.000 0.298 249 A C -1.890 175.938 177.584 0.407 0.000 1.044 249 A CA -0.639 51.609 52.037 0.351 0.000 0.693 249 A CB 1.281 20.476 19.000 0.324 0.000 1.272 249 A HN 0.450 nan 8.150 nan 0.000 0.402 250 V N 1.588 121.737 119.914 0.392 0.000 2.513 250 V HA 0.608 4.725 4.120 -0.004 0.000 0.299 250 V C 0.063 176.355 176.094 0.329 0.000 1.035 250 V CA -0.423 61.979 62.300 0.170 0.000 0.889 250 V CB 1.618 33.256 31.823 -0.308 0.000 0.988 250 V HN 0.991 nan 8.190 nan 0.000 0.440 251 E N 2.911 123.116 120.200 0.009 0.000 2.256 251 E HA 0.732 5.080 4.350 -0.004 0.000 0.267 251 E C -1.919 174.550 176.600 -0.218 0.000 0.892 251 E CA -0.607 55.673 56.400 -0.199 0.000 0.775 251 E CB 2.396 31.721 29.700 -0.625 0.000 1.207 251 E HN 0.423 nan 8.360 nan 0.000 0.420 252 V N 4.882 124.683 119.914 -0.189 0.000 2.398 252 V HA 0.222 4.340 4.120 -0.004 0.000 0.282 252 V C -0.550 175.404 176.094 -0.234 0.000 1.014 252 V CA -1.076 61.126 62.300 -0.164 0.000 0.838 252 V CB 1.329 33.114 31.823 -0.064 0.000 1.018 252 V HN 0.634 nan 8.190 nan 0.000 0.432 253 K N 2.968 123.204 120.400 -0.272 0.000 2.511 253 K HA 0.234 4.552 4.320 -0.004 0.000 0.280 253 K C 1.395 177.734 176.600 -0.435 0.000 1.008 253 K CA 1.103 57.153 56.287 -0.394 0.000 1.050 253 K CB 0.246 32.613 32.500 -0.222 0.000 0.889 253 K HN 1.156 nan 8.250 nan 0.000 0.484 254 G N 3.095 111.438 108.800 -0.762 0.000 2.317 254 G HA2 -0.301 3.657 3.960 -0.004 0.000 0.227 254 G HA3 -0.301 3.657 3.960 -0.004 0.000 0.227 254 G C 0.404 175.143 174.900 -0.268 0.000 1.042 254 G CA 0.143 44.979 45.100 -0.440 0.000 0.623 254 G HN 0.554 nan 8.290 nan 0.000 0.509 255 R N -0.524 119.837 120.500 -0.232 0.000 2.981 255 R HA 0.839 5.177 4.340 -0.004 0.000 0.228 255 R C -0.333 175.973 176.300 0.011 0.000 1.421 255 R CA -0.823 55.230 56.100 -0.079 0.000 1.073 255 R CB 0.917 31.189 30.300 -0.046 0.000 1.568 255 R HN 0.197 nan 8.270 nan 0.000 0.514 256 I N 1.354 122.011 120.570 0.145 0.000 2.476 256 I HA 0.143 4.310 4.170 -0.004 0.000 0.281 256 I C -0.892 175.476 176.117 0.418 0.000 1.040 256 I CA -0.716 60.748 61.300 0.273 0.000 1.094 256 I CB 1.443 39.618 38.000 0.292 0.000 1.219 256 I HN 0.507 nan 8.210 nan 0.000 0.450 257 H N 7.249 126.562 119.070 0.404 0.000 3.004 257 H HA 0.185 4.739 4.556 -0.004 0.000 0.267 257 H C -1.389 174.200 175.328 0.435 0.000 1.165 257 H CA -0.284 56.011 56.048 0.411 0.000 1.450 257 H CB 0.212 30.177 29.762 0.337 0.000 1.488 257 H HN 0.457 nan 8.280 nan 0.000 0.478 258 F N 5.948 125.964 119.950 0.109 0.000 2.334 258 F HA 0.162 4.687 4.527 -0.004 0.000 0.365 258 F C -0.088 175.629 175.800 -0.139 0.000 1.124 258 F CA -1.053 56.933 58.000 -0.024 0.000 1.166 258 F CB 0.259 39.384 39.000 0.208 0.000 1.355 258 F HN 0.489 nan 8.300 nan 0.000 0.532 259 D N 6.219 126.328 120.400 -0.485 0.000 2.325 259 D HA 0.077 4.714 4.640 -0.004 0.000 0.251 259 D C 1.094 177.015 176.300 -0.632 0.000 1.196 259 D CA 0.040 53.764 54.000 -0.461 0.000 0.866 259 D CB 1.233 41.816 40.800 -0.362 0.000 1.101 259 D HN 0.667 nan 8.370 nan 0.000 0.476 260 L N 4.063 124.914 121.223 -0.620 0.000 2.131 260 L HA -0.206 4.131 4.340 -0.004 0.000 0.210 260 L C 1.935 178.522 176.870 -0.471 0.000 1.092 260 L CA 0.733 55.185 54.840 -0.647 0.000 0.759 260 L CB -0.460 41.394 42.059 -0.343 0.000 0.903 260 L HN 0.546 nan 8.230 nan 0.000 0.435 261 Y N 1.467 121.411 120.300 -0.593 0.000 2.040 261 Y HA -0.245 4.303 4.550 -0.004 0.000 0.275 261 Y C -0.257 175.389 175.900 -0.423 0.000 1.171 261 Y CA 2.029 59.778 58.100 -0.584 0.000 1.123 261 Y CB -1.650 36.404 38.460 -0.676 0.000 0.963 261 Y HN 0.105 nan 8.280 nan 0.000 0.493 262 P HA -0.215 nan 4.420 nan 0.000 0.214 262 P C 2.045 179.124 177.300 -0.368 0.000 1.163 262 P CA 2.451 65.308 63.100 -0.405 0.000 0.889 262 P CB -0.108 31.440 31.700 -0.253 0.000 0.790 263 V N -0.229 119.504 119.914 -0.301 0.000 2.252 263 V HA -0.278 3.840 4.120 -0.004 0.000 0.249 263 V C 2.372 178.323 176.094 -0.238 0.000 1.056 263 V CA 1.875 64.057 62.300 -0.196 0.000 1.022 263 V CB -1.229 30.520 31.823 -0.124 0.000 0.641 263 V HN 0.062 nan 8.190 nan 0.000 0.445 264 I N -0.471 119.844 120.570 -0.426 0.000 2.163 264 I HA -0.287 3.881 4.170 -0.004 0.000 0.243 264 I C 2.574 178.522 176.117 -0.281 0.000 1.085 264 I CA 1.788 62.886 61.300 -0.337 0.000 1.347 264 I CB -0.415 37.378 38.000 -0.345 0.000 1.044 264 I HN 0.175 nan 8.210 nan 0.000 0.408 265 R N 0.578 120.738 120.500 -0.566 0.000 2.346 265 R HA -0.074 4.264 4.340 -0.004 0.000 0.199 265 R C 2.084 178.222 176.300 -0.269 0.000 1.015 265 R CA 0.444 56.166 56.100 -0.631 0.000 1.058 265 R CB -0.041 29.699 30.300 -0.933 0.000 0.921 265 R HN 0.305 nan 8.270 nan 0.000 0.475 266 R N -2.048 118.352 120.500 -0.167 0.000 2.310 266 R HA 0.084 4.421 4.340 -0.004 0.000 0.199 266 R C 0.894 177.200 176.300 0.010 0.000 0.891 266 R CA 0.713 56.771 56.100 -0.070 0.000 1.060 266 R CB 0.497 30.753 30.300 -0.075 0.000 1.188 266 R HN 0.081 nan 8.270 nan 0.000 0.607 267 T N 0.599 115.189 114.554 0.061 0.000 3.010 267 T HA 0.307 4.654 4.350 -0.004 0.000 0.252 267 T C 0.745 175.524 174.700 0.131 0.000 1.047 267 T CA 0.466 62.639 62.100 0.121 0.000 1.140 267 T CB 0.354 69.363 68.868 0.236 0.000 0.885 267 T HN 0.019 nan 8.240 nan 0.000 0.464 268 I N 1.847 122.517 120.570 0.165 0.000 2.493 268 I HA 0.412 4.579 4.170 -0.004 0.000 0.298 268 I C -0.474 175.790 176.117 0.245 0.000 0.998 268 I CA -1.033 60.384 61.300 0.195 0.000 1.137 268 I CB 1.643 39.801 38.000 0.263 0.000 1.310 268 I HN 0.032 nan 8.210 nan 0.000 0.445 269 N N 6.717 125.528 118.700 0.185 0.000 2.342 269 N HA 0.704 5.441 4.740 -0.004 0.000 0.293 269 N C -1.620 173.909 175.510 0.031 0.000 1.026 269 N CA -0.264 52.896 53.050 0.183 0.000 0.857 269 N CB 1.892 40.438 38.487 0.098 0.000 1.256 269 N HN 0.537 nan 8.380 nan 0.000 0.484 270 L N 2.857 123.982 121.223 -0.164 0.000 2.540 270 L HA 0.477 4.815 4.340 -0.004 0.000 0.256 270 L C -1.314 175.318 176.870 -0.397 0.000 1.001 270 L CA -1.371 53.241 54.840 -0.380 0.000 0.843 270 L CB 2.904 44.612 42.059 -0.586 0.000 1.436 270 L HN 0.381 nan 8.230 nan 0.000 0.410 271 P HA -0.061 nan 4.420 nan 0.000 0.217 271 P C 0.066 177.281 177.300 -0.143 0.000 1.150 271 P CA 1.209 64.216 63.100 -0.155 0.000 0.832 271 P CB 0.134 31.755 31.700 -0.131 0.000 0.787 272 T N -3.556 110.850 114.554 -0.247 0.000 3.193 272 T HA 0.440 4.788 4.350 -0.004 0.000 0.332 272 T C -1.167 173.410 174.700 -0.206 0.000 1.208 272 T CA -0.820 61.203 62.100 -0.128 0.000 1.080 272 T CB 0.568 69.434 68.868 -0.004 0.000 1.180 272 T HN -0.141 nan 8.240 nan 0.000 0.469 273 Y N 1.147 121.530 120.300 0.138 0.000 2.334 273 Y HA 0.712 5.259 4.550 -0.004 0.000 0.328 273 Y C 1.003 177.015 175.900 0.187 0.000 1.130 273 Y CA -0.301 57.911 58.100 0.187 0.000 1.163 273 Y CB 2.116 40.754 38.460 0.297 0.000 1.207 273 Y HN 0.868 nan 8.280 nan 0.000 0.471 274 T N 3.168 117.887 114.554 0.274 0.000 2.957 274 T HA 0.074 4.421 4.350 -0.004 0.000 0.336 274 T C 0.315 174.946 174.700 -0.115 0.000 1.462 274 T CA -0.838 61.317 62.100 0.092 0.000 1.073 274 T CB 1.488 70.383 68.868 0.045 0.000 1.319 274 T HN 0.581 nan 8.240 nan 0.000 0.485 275 L N 1.666 122.610 121.223 -0.465 0.000 2.189 275 L HA -0.094 4.244 4.340 -0.004 0.000 0.214 275 L C 1.730 178.479 176.870 -0.203 0.000 1.097 275 L CA 2.110 56.578 54.840 -0.619 0.000 0.764 275 L CB -0.605 41.046 42.059 -0.679 0.000 0.900 275 L HN 0.652 nan 8.230 nan 0.000 0.436 276 E N -1.310 118.833 120.200 -0.095 0.000 2.060 276 E HA -0.116 4.232 4.350 -0.004 0.000 0.189 276 E C 1.934 178.574 176.600 0.066 0.000 0.974 276 E CA 1.335 57.739 56.400 0.006 0.000 0.808 276 E CB -0.592 29.116 29.700 0.013 0.000 0.768 276 E HN 0.334 nan 8.360 nan 0.000 0.453 277 T N 0.488 115.067 114.554 0.041 0.000 3.163 277 T HA 0.042 4.390 4.350 -0.004 0.000 0.260 277 T C 1.414 176.164 174.700 0.084 0.000 1.156 277 T CA 0.333 62.459 62.100 0.043 0.000 1.072 277 T CB 0.013 68.882 68.868 0.002 0.000 0.937 277 T HN -0.107 nan 8.240 nan 0.000 0.528 278 V N -0.400 119.594 119.914 0.135 0.000 3.379 278 V HA 0.181 4.298 4.120 -0.004 0.000 0.249 278 V C 1.631 177.886 176.094 0.268 0.000 1.184 278 V CA 0.140 62.563 62.300 0.206 0.000 1.106 278 V CB -0.371 31.594 31.823 0.237 0.000 0.826 278 V HN 0.493 nan 8.190 nan 0.000 0.465 279 Y N 1.786 122.158 120.300 0.119 0.000 2.314 279 Y HA -0.106 4.442 4.550 -0.004 0.000 0.293 279 Y C 2.292 178.344 175.900 0.253 0.000 1.129 279 Y CA 1.734 59.938 58.100 0.174 0.000 1.201 279 Y CB 0.151 38.603 38.460 -0.013 0.000 0.999 279 Y HN 0.383 nan 8.280 nan 0.000 0.541 280 E N -0.251 120.037 120.200 0.148 0.000 2.046 280 E HA -0.123 4.224 4.350 -0.004 0.000 0.190 280 E C -0.563 176.061 176.600 0.040 0.000 0.982 280 E CA 1.121 57.561 56.400 0.066 0.000 0.800 280 E CB -1.064 28.677 29.700 0.067 0.000 0.756 280 E HN 0.378 nan 8.360 nan 0.000 0.449 281 P HA -0.140 nan 4.420 nan 0.000 0.218 281 P C 1.286 178.585 177.300 -0.001 0.000 1.148 281 P CA 1.049 64.169 63.100 0.034 0.000 0.822 281 P CB 0.168 31.907 31.700 0.066 0.000 0.784 282 V N -2.589 117.337 119.914 0.021 0.000 2.500 282 V HA 0.001 4.118 4.120 -0.004 0.000 0.243 282 V C 0.844 176.678 176.094 -0.434 0.000 1.039 282 V CA 1.288 63.484 62.300 -0.173 0.000 1.053 282 V CB -0.621 31.158 31.823 -0.072 0.000 0.695 282 V HN -0.111 nan 8.190 nan 0.000 0.463 283 F N -0.417 119.362 119.950 -0.284 0.000 2.538 283 F HA 0.659 5.183 4.527 -0.004 0.000 0.325 283 F C 1.326 176.984 175.800 -0.237 0.000 1.066 283 F CA -0.513 57.289 58.000 -0.331 0.000 0.946 283 F CB 1.088 39.698 39.000 -0.649 0.000 1.199 283 F HN -0.065 nan 8.300 nan 0.000 0.473 284 G N 0.304 109.119 108.800 0.025 0.000 2.498 284 G HA2 -0.098 3.859 3.960 -0.004 0.000 0.219 284 G HA3 -0.098 3.859 3.960 -0.004 0.000 0.219 284 G C 0.338 175.257 174.900 0.032 0.000 1.119 284 G CA 0.107 45.216 45.100 0.015 0.000 0.766 284 G HN 0.580 nan 8.290 nan 0.000 0.552 285 Q N 0.811 120.637 119.800 0.043 0.000 2.314 285 Q HA 0.270 4.607 4.340 -0.004 0.000 0.258 285 Q C -2.335 173.749 176.000 0.140 0.000 0.954 285 Q CA -1.617 54.243 55.803 0.095 0.000 0.890 285 Q CB 1.218 30.055 28.738 0.165 0.000 1.210 285 Q HN 0.166 nan 8.270 nan 0.000 0.410 286 P HA 0.418 nan 4.420 nan 0.000 0.281 286 P C -1.590 175.788 177.300 0.131 0.000 1.281 286 P CA -0.509 62.658 63.100 0.111 0.000 0.811 286 P CB 0.971 32.707 31.700 0.060 0.000 1.154 287 A N -0.448 122.427 122.820 0.092 0.000 2.566 287 A HA 0.393 4.710 4.320 -0.004 0.000 0.297 287 A C -1.012 176.603 177.584 0.051 0.000 1.059 287 A CA -0.633 51.436 52.037 0.054 0.000 0.691 287 A CB 0.751 19.756 19.000 0.008 0.000 1.282 287 A HN 0.494 nan 8.150 nan 0.000 0.401 288 E N 1.216 121.453 120.200 0.062 0.000 2.383 288 E HA 0.422 4.770 4.350 -0.004 0.000 0.264 288 E C 0.038 176.703 176.600 0.109 0.000 1.050 288 E CA 0.125 56.587 56.400 0.103 0.000 0.896 288 E CB 0.757 30.547 29.700 0.151 0.000 0.982 288 E HN 0.644 nan 8.360 nan 0.000 0.424 289 K N -1.782 118.714 120.400 0.160 0.000 2.491 289 K HA 0.408 4.726 4.320 -0.004 0.000 0.275 289 K C -0.799 175.933 176.600 0.219 0.000 0.982 289 K CA -0.956 55.407 56.287 0.127 0.000 0.794 289 K CB 0.826 33.382 32.500 0.094 0.000 1.488 289 K HN 0.176 nan 8.250 nan 0.000 0.360 290 V N 0.165 120.169 119.914 0.150 0.000 6.110 290 V HA -0.184 3.934 4.120 -0.004 0.000 0.322 290 V C -0.966 175.160 176.094 0.054 0.000 0.518 290 V CA 1.107 63.465 62.300 0.097 0.000 0.655 290 V CB -2.078 29.782 31.823 0.062 0.000 0.283 290 V HN 0.722 nan 8.190 nan 0.000 0.990 291 Y N -0.635 119.537 120.300 -0.213 0.000 2.683 291 Y HA 0.582 5.130 4.550 -0.004 0.000 0.297 291 Y C 1.732 177.582 175.900 -0.082 0.000 1.147 291 Y CA -0.003 57.967 58.100 -0.217 0.000 1.274 291 Y CB 0.154 38.335 38.460 -0.465 0.000 1.143 291 Y HN 0.522 nan 8.280 nan 0.000 0.527 292 A N 0.109 122.969 122.820 0.067 0.000 1.865 292 A HA -0.203 4.115 4.320 -0.004 0.000 0.217 292 A C 2.044 179.647 177.584 0.031 0.000 1.191 292 A CA 2.094 54.158 52.037 0.046 0.000 0.623 292 A CB -0.197 18.827 19.000 0.040 0.000 0.826 292 A HN 0.504 nan 8.150 nan 0.000 0.444 293 E N -0.560 119.655 120.200 0.026 0.000 2.190 293 E HA -0.058 4.289 4.350 -0.004 0.000 0.191 293 E C 1.558 178.177 176.600 0.031 0.000 0.978 293 E CA 0.558 56.985 56.400 0.044 0.000 0.839 293 E CB -0.104 29.626 29.700 0.050 0.000 0.787 293 E HN 0.681 nan 8.360 nan 0.000 0.473 294 E N 0.617 120.798 120.200 -0.032 0.000 2.510 294 E HA -0.122 4.225 4.350 -0.004 0.000 0.202 294 E C 1.554 178.179 176.600 0.040 0.000 1.072 294 E CA 0.363 56.730 56.400 -0.055 0.000 0.883 294 E CB -0.009 29.533 29.700 -0.264 0.000 0.818 294 E HN 0.369 nan 8.360 nan 0.000 0.548 295 I N 0.227 120.840 120.570 0.072 0.000 2.556 295 I HA -0.091 4.076 4.170 -0.004 0.000 0.251 295 I C 2.484 178.683 176.117 0.137 0.000 1.105 295 I CA 0.420 61.785 61.300 0.110 0.000 1.436 295 I CB -0.192 37.840 38.000 0.053 0.000 1.139 295 I HN 0.058 nan 8.210 nan 0.000 0.438 296 A N 1.090 123.970 122.820 0.099 0.000 1.883 296 A HA -0.245 4.072 4.320 -0.004 0.000 0.217 296 A C 2.132 179.868 177.584 0.253 0.000 1.186 296 A CA 1.880 54.061 52.037 0.241 0.000 0.624 296 A CB -0.651 18.677 19.000 0.547 0.000 0.822 296 A HN 0.445 nan 8.150 nan 0.000 0.444 297 E N -0.326 119.978 120.200 0.173 0.000 2.005 297 E HA -0.135 4.212 4.350 -0.004 0.000 0.198 297 E C 2.349 179.019 176.600 0.116 0.000 1.010 297 E CA 1.058 57.530 56.400 0.120 0.000 0.825 297 E CB -0.417 29.326 29.700 0.071 0.000 0.769 297 E HN 0.570 nan 8.360 nan 0.000 0.456 298 A N 1.326 124.214 122.820 0.114 0.000 2.032 298 A HA -0.205 4.113 4.320 -0.004 0.000 0.221 298 A C 1.846 179.500 177.584 0.117 0.000 1.165 298 A CA 1.254 53.351 52.037 0.101 0.000 0.645 298 A CB -0.844 18.228 19.000 0.120 0.000 0.807 298 A HN 0.589 nan 8.150 nan 0.000 0.453 299 W N 0.004 121.310 121.300 0.010 0.000 2.480 299 W HA 0.071 4.728 4.660 -0.004 0.000 0.299 299 W C 2.219 178.733 176.519 -0.009 0.000 1.187 299 W CA 1.201 58.538 57.345 -0.014 0.000 1.347 299 W CB -0.156 29.304 29.460 0.000 0.000 1.121 299 W HN 0.381 nan 8.180 nan 0.000 0.533 300 A N -0.035 122.886 122.820 0.168 0.000 2.119 300 A HA -0.079 4.239 4.320 -0.004 0.000 0.217 300 A C 1.383 178.954 177.584 -0.021 0.000 1.153 300 A CA 1.305 53.387 52.037 0.075 0.000 0.692 300 A CB -0.693 18.394 19.000 0.145 0.000 0.799 300 A HN 0.089 nan 8.150 nan 0.000 0.458 301 S N -0.270 115.418 115.700 -0.021 0.000 2.790 301 S HA 0.442 4.909 4.470 -0.004 0.000 0.202 301 S C 1.485 176.030 174.600 -0.092 0.000 1.383 301 S CA 0.111 58.286 58.200 -0.041 0.000 1.026 301 S CB -0.668 62.530 63.200 -0.003 0.000 1.253 301 S HN 0.723 nan 8.310 nan 0.000 0.489 302 G N 3.266 111.973 108.800 -0.154 0.000 2.946 302 G HA2 -0.375 3.583 3.960 -0.004 0.000 0.290 302 G HA3 -0.375 3.583 3.960 -0.004 0.000 0.290 302 G C 1.050 175.860 174.900 -0.150 0.000 1.077 302 G CA 1.799 46.782 45.100 -0.196 0.000 0.808 302 G HN 0.729 nan 8.290 nan 0.000 0.792 303 E N 0.461 120.604 120.200 -0.095 0.000 2.274 303 E HA 0.066 4.414 4.350 -0.004 0.000 0.194 303 E C 2.530 179.106 176.600 -0.040 0.000 0.996 303 E CA 0.308 56.667 56.400 -0.068 0.000 0.840 303 E CB -0.288 29.381 29.700 -0.051 0.000 0.772 303 E HN 0.451 nan 8.360 nan 0.000 0.491 304 G N 0.823 109.606 108.800 -0.028 0.000 2.916 304 G HA2 -0.113 3.845 3.960 -0.004 0.000 0.205 304 G HA3 -0.113 3.845 3.960 -0.004 0.000 0.205 304 G C 1.224 176.142 174.900 0.029 0.000 1.163 304 G CA 0.052 45.154 45.100 0.003 0.000 0.821 304 G HN 0.129 nan 8.290 nan 0.000 0.515 305 L N -0.637 120.592 121.223 0.010 0.000 2.446 305 L HA 0.128 4.466 4.340 -0.004 0.000 0.219 305 L C 2.360 179.263 176.870 0.057 0.000 1.116 305 L CA 0.231 55.098 54.840 0.046 0.000 0.844 305 L CB -0.085 41.971 42.059 -0.005 0.000 0.970 305 L HN 0.262 nan 8.230 nan 0.000 0.457 306 E N 0.371 120.587 120.200 0.026 0.000 2.331 306 E HA -0.251 4.096 4.350 -0.004 0.000 0.199 306 E C 2.073 178.717 176.600 0.072 0.000 1.008 306 E CA 0.755 57.170 56.400 0.025 0.000 0.843 306 E CB -0.003 29.696 29.700 -0.001 0.000 0.761 306 E HN 0.377 nan 8.360 nan 0.000 0.507 307 R N 0.540 121.100 120.500 0.100 0.000 2.112 307 R HA -0.032 4.305 4.340 -0.004 0.000 0.216 307 R C 2.142 178.565 176.300 0.205 0.000 1.080 307 R CA 0.477 56.666 56.100 0.147 0.000 0.996 307 R CB 0.207 30.596 30.300 0.148 0.000 0.902 307 R HN 0.000 nan 8.270 nan 0.000 0.449 308 V N 1.405 121.448 119.914 0.215 0.000 2.490 308 V HA -0.173 3.944 4.120 -0.004 0.000 0.250 308 V C 2.399 178.609 176.094 0.194 0.000 1.061 308 V CA 1.774 64.222 62.300 0.245 0.000 1.064 308 V CB -0.550 31.422 31.823 0.248 0.000 0.670 308 V HN 0.469 nan 8.190 nan 0.000 0.461 309 A N -0.047 122.879 122.820 0.177 0.000 2.015 309 A HA -0.175 4.142 4.320 -0.004 0.000 0.219 309 A C 2.410 180.140 177.584 0.243 0.000 1.163 309 A CA 1.474 53.637 52.037 0.210 0.000 0.646 309 A CB -0.376 18.746 19.000 0.202 0.000 0.806 309 A HN 0.529 nan 8.150 nan 0.000 0.448 310 R N -2.470 118.154 120.500 0.207 0.000 2.100 310 R HA -0.026 4.311 4.340 -0.004 0.000 0.220 310 R C 2.068 178.364 176.300 -0.007 0.000 1.091 310 R CA 1.200 57.375 56.100 0.125 0.000 0.986 310 R CB -0.417 29.969 30.300 0.144 0.000 0.888 310 R HN 0.624 nan 8.270 nan 0.000 0.444 311 Y N 1.470 121.686 120.300 -0.141 0.000 2.274 311 Y HA -0.186 4.362 4.550 -0.004 0.000 0.290 311 Y C 2.488 178.238 175.900 -0.250 0.000 1.145 311 Y CA 1.195 59.114 58.100 -0.301 0.000 1.203 311 Y CB -0.353 37.770 38.460 -0.561 0.000 0.984 311 Y HN -0.067 nan 8.280 nan 0.000 0.533 312 S N 0.345 115.905 115.700 -0.234 0.000 2.335 312 S HA -0.242 4.226 4.470 -0.004 0.000 0.216 312 S C 2.172 176.572 174.600 -0.334 0.000 1.032 312 S CA 1.836 59.864 58.200 -0.286 0.000 1.000 312 S CB -0.566 62.567 63.200 -0.112 0.000 0.928 312 S HN 0.646 nan 8.310 nan 0.000 0.434 313 M N 0.377 119.768 119.600 -0.347 0.000 2.460 313 M HA 0.049 4.527 4.480 -0.004 0.000 0.263 313 M C 1.651 177.732 176.300 -0.365 0.000 1.071 313 M CA 1.470 56.517 55.300 -0.421 0.000 1.096 313 M CB -0.476 31.720 32.600 -0.673 0.000 1.408 313 M HN 0.247 nan 8.290 nan 0.000 0.463 314 E N 1.626 121.613 120.200 -0.354 0.000 2.007 314 E HA -0.201 4.146 4.350 -0.004 0.000 0.194 314 E C 1.626 177.994 176.600 -0.387 0.000 0.999 314 E CA 1.813 58.007 56.400 -0.345 0.000 0.811 314 E CB -0.212 29.310 29.700 -0.297 0.000 0.762 314 E HN 0.576 nan 8.360 nan 0.000 0.450 315 D N 0.511 120.634 120.400 -0.462 0.000 2.177 315 D HA -0.250 4.387 4.640 -0.004 0.000 0.189 315 D C 1.849 177.990 176.300 -0.264 0.000 1.002 315 D CA 1.849 55.607 54.000 -0.403 0.000 0.845 315 D CB -0.586 39.948 40.800 -0.444 0.000 0.960 315 D HN 0.230 nan 8.370 nan 0.000 0.447 316 A N 0.607 123.295 122.820 -0.219 0.000 1.908 316 A HA -0.226 4.092 4.320 -0.004 0.000 0.218 316 A C 2.070 179.609 177.584 -0.076 0.000 1.181 316 A CA 1.805 53.775 52.037 -0.110 0.000 0.627 316 A CB -0.413 18.519 19.000 -0.113 0.000 0.818 316 A HN 0.023 nan 8.150 nan 0.000 0.445 317 K N 0.001 120.305 120.400 -0.161 0.000 2.026 317 K HA -0.071 4.247 4.320 -0.004 0.000 0.208 317 K C 2.239 178.774 176.600 -0.109 0.000 1.048 317 K CA 1.556 57.772 56.287 -0.119 0.000 0.929 317 K CB -0.710 31.670 32.500 -0.199 0.000 0.713 317 K HN 0.377 nan 8.250 nan 0.000 0.439 318 A N 0.110 122.758 122.820 -0.287 0.000 1.845 318 A HA -0.172 4.145 4.320 -0.004 0.000 0.215 318 A C 2.382 179.893 177.584 -0.121 0.000 1.195 318 A CA 2.705 54.489 52.037 -0.422 0.000 0.616 318 A CB -1.408 17.175 19.000 -0.695 0.000 0.832 318 A HN 0.480 nan 8.150 nan 0.000 0.443 319 T N -2.148 112.355 114.554 -0.085 0.000 2.699 319 T HA -0.251 4.096 4.350 -0.004 0.000 0.268 319 T C 1.751 176.514 174.700 0.104 0.000 1.036 319 T CA 2.107 64.219 62.100 0.020 0.000 1.147 319 T CB -0.447 68.424 68.868 0.004 0.000 0.862 319 T HN 0.532 nan 8.240 nan 0.000 0.446 320 Y N 1.458 121.770 120.300 0.020 0.000 2.274 320 Y HA -0.004 4.544 4.550 -0.004 0.000 0.290 320 Y C 2.209 178.181 175.900 0.121 0.000 1.145 320 Y CA 1.714 59.857 58.100 0.070 0.000 1.203 320 Y CB -0.202 38.285 38.460 0.043 0.000 0.984 320 Y HN 0.423 nan 8.280 nan 0.000 0.533 321 E N -0.362 119.860 120.200 0.038 0.000 2.216 321 E HA -0.097 4.251 4.350 -0.004 0.000 0.192 321 E C 2.108 178.875 176.600 0.279 0.000 0.988 321 E CA 0.897 57.341 56.400 0.073 0.000 0.834 321 E CB -0.060 29.674 29.700 0.058 0.000 0.772 321 E HN 0.474 nan 8.360 nan 0.000 0.479 322 L N 0.164 121.579 121.223 0.320 0.000 2.044 322 L HA -0.019 4.319 4.340 -0.004 0.000 0.205 322 L C 2.572 179.761 176.870 0.531 0.000 1.075 322 L CA 1.174 56.340 54.840 0.544 0.000 0.747 322 L CB -0.526 41.798 42.059 0.442 0.000 0.903 322 L HN 0.196 nan 8.230 nan 0.000 0.435 323 G N -0.441 108.541 108.800 0.303 0.000 2.470 323 G HA2 -0.271 3.686 3.960 -0.004 0.000 0.220 323 G HA3 -0.271 3.686 3.960 -0.004 0.000 0.220 323 G C 1.639 176.743 174.900 0.339 0.000 1.121 323 G CA 0.483 45.803 45.100 0.367 0.000 0.766 323 G HN 0.242 nan 8.290 nan 0.000 0.553 324 K N -0.102 120.364 120.400 0.109 0.000 2.432 324 K HA 0.022 4.340 4.320 -0.004 0.000 0.196 324 K C 2.084 178.767 176.600 0.137 0.000 1.038 324 K CA 0.893 57.191 56.287 0.017 0.000 0.986 324 K CB 0.147 32.533 32.500 -0.189 0.000 0.782 324 K HN 0.292 nan 8.250 nan 0.000 0.485 325 E N -0.624 119.701 120.200 0.208 0.000 2.206 325 E HA 0.014 4.361 4.350 -0.004 0.000 0.195 325 E C 1.054 177.609 176.600 -0.075 0.000 0.935 325 E CA 0.896 57.325 56.400 0.047 0.000 0.875 325 E CB -0.086 29.569 29.700 -0.075 0.000 0.841 325 E HN 0.189 nan 8.360 nan 0.000 0.477 326 F N -0.415 119.630 119.950 0.159 0.000 2.416 326 F HA 0.136 4.661 4.527 -0.004 0.000 0.296 326 F C 1.819 177.693 175.800 0.123 0.000 1.099 326 F CA 0.346 58.439 58.000 0.155 0.000 1.427 326 F CB -0.425 38.737 39.000 0.270 0.000 1.079 326 F HN 0.044 nan 8.300 nan 0.000 0.536 327 F N 2.091 122.179 119.950 0.230 0.000 2.095 327 F HA -0.129 4.395 4.527 -0.004 0.000 0.298 327 F C -0.677 174.971 175.800 -0.254 0.000 1.104 327 F CA 1.590 59.504 58.000 -0.142 0.000 1.232 327 F CB -1.660 37.293 39.000 -0.078 0.000 0.987 327 F HN -0.111 nan 8.300 nan 0.000 0.475 328 P HA -0.210 nan 4.420 nan 0.000 0.218 328 P C 2.032 178.966 177.300 -0.610 0.000 1.148 328 P CA 1.542 64.402 63.100 -0.401 0.000 0.822 328 P CB -0.102 31.275 31.700 -0.539 0.000 0.784 329 M N -0.916 118.284 119.600 -0.666 0.000 2.098 329 M HA -0.110 4.368 4.480 -0.004 0.000 0.262 329 M C 1.850 177.983 176.300 -0.278 0.000 1.072 329 M CA 1.778 56.824 55.300 -0.424 0.000 1.133 329 M CB -1.367 31.068 32.600 -0.274 0.000 1.344 329 M HN -0.076 nan 8.290 nan 0.000 0.414 330 E N 0.266 120.285 120.200 -0.301 0.000 2.110 330 E HA -0.095 4.252 4.350 -0.004 0.000 0.193 330 E C 2.014 178.359 176.600 -0.424 0.000 0.988 330 E CA 1.362 57.564 56.400 -0.330 0.000 0.804 330 E CB -0.484 28.961 29.700 -0.425 0.000 0.745 330 E HN 0.474 nan 8.360 nan 0.000 0.458 331 A N 1.417 123.886 122.820 -0.586 0.000 1.902 331 A HA -0.208 4.109 4.320 -0.004 0.000 0.217 331 A C 2.126 179.559 177.584 -0.251 0.000 1.181 331 A CA 1.293 53.033 52.037 -0.495 0.000 0.623 331 A CB -0.286 18.415 19.000 -0.499 0.000 0.818 331 A HN 0.100 nan 8.150 nan 0.000 0.443 332 Q N -0.451 119.228 119.800 -0.202 0.000 2.123 332 Q HA -0.003 4.335 4.340 -0.004 0.000 0.199 332 Q C 2.183 178.131 176.000 -0.088 0.000 0.966 332 Q CA 0.896 56.637 55.803 -0.103 0.000 0.845 332 Q CB -0.403 28.302 28.738 -0.056 0.000 0.907 332 Q HN 0.717 nan 8.270 nan 0.000 0.439 333 L N 0.370 121.527 121.223 -0.110 0.000 2.017 333 L HA -0.190 4.147 4.340 -0.004 0.000 0.208 333 L C 2.403 179.238 176.870 -0.058 0.000 1.073 333 L CA 1.120 55.914 54.840 -0.076 0.000 0.745 333 L CB -0.403 41.609 42.059 -0.077 0.000 0.894 333 L HN 0.149 nan 8.230 nan 0.000 0.432 334 S N -0.390 115.253 115.700 -0.096 0.000 2.359 334 S HA -0.293 4.174 4.470 -0.004 0.000 0.223 334 S C 1.967 176.541 174.600 -0.044 0.000 1.039 334 S CA 1.772 59.925 58.200 -0.079 0.000 1.042 334 S CB -0.459 62.663 63.200 -0.129 0.000 0.915 334 S HN 0.378 nan 8.310 nan 0.000 0.439 335 R N 0.692 121.163 120.500 -0.050 0.000 2.091 335 R HA -0.090 4.247 4.340 -0.004 0.000 0.238 335 R C 2.307 178.618 176.300 0.018 0.000 1.136 335 R CA 1.332 57.420 56.100 -0.020 0.000 0.959 335 R CB -0.399 29.886 30.300 -0.026 0.000 0.856 335 R HN 0.374 nan 8.270 nan 0.000 0.437 336 L N 0.365 121.601 121.223 0.023 0.000 2.109 336 L HA -0.047 4.291 4.340 -0.004 0.000 0.207 336 L C 1.951 178.932 176.870 0.185 0.000 1.086 336 L CA 1.308 56.191 54.840 0.073 0.000 0.760 336 L CB 0.021 42.084 42.059 0.005 0.000 0.910 336 L HN 0.023 nan 8.230 nan 0.000 0.437 337 V N -0.275 119.724 119.914 0.142 0.000 2.535 337 V HA 0.264 4.381 4.120 -0.004 0.000 0.246 337 V C 1.654 177.839 176.094 0.153 0.000 1.045 337 V CA 0.990 63.428 62.300 0.229 0.000 1.058 337 V CB -0.667 31.247 31.823 0.153 0.000 0.689 337 V HN 0.660 nan 8.190 nan 0.000 0.461 338 G N 0.064 108.894 108.800 0.050 0.000 2.141 338 G HA2 -0.144 3.814 3.960 -0.004 0.000 0.195 338 G HA3 -0.144 3.814 3.960 -0.004 0.000 0.195 338 G C -0.141 174.702 174.900 -0.095 0.000 1.012 338 G CA -0.069 45.023 45.100 -0.015 0.000 0.696 338 G HN 0.427 nan 8.290 nan 0.000 0.508 339 Q N -0.141 119.592 119.800 -0.112 0.000 2.495 339 Q HA 0.672 5.009 4.340 -0.004 0.000 0.287 339 Q C 0.509 176.451 176.000 -0.097 0.000 1.078 339 Q CA -0.052 55.639 55.803 -0.186 0.000 0.793 339 Q CB 1.517 30.032 28.738 -0.371 0.000 1.459 339 Q HN 0.879 nan 8.270 nan 0.000 0.422 340 S N -0.195 115.469 115.700 -0.060 0.000 2.566 340 S HA 0.023 4.491 4.470 -0.004 0.000 0.280 340 S C 1.136 175.745 174.600 0.015 0.000 1.343 340 S CA -0.255 57.951 58.200 0.010 0.000 1.036 340 S CB 0.278 63.526 63.200 0.080 0.000 0.866 340 S HN 0.732 nan 8.310 nan 0.000 0.526 341 L N 1.929 123.146 121.223 -0.010 0.000 2.275 341 L HA 0.058 4.396 4.340 -0.004 0.000 0.215 341 L C 1.964 178.828 176.870 -0.011 0.000 1.119 341 L CA 1.165 55.948 54.840 -0.096 0.000 0.790 341 L CB -0.268 41.636 42.059 -0.258 0.000 0.919 341 L HN 0.951 nan 8.230 nan 0.000 0.443 342 W N 0.923 122.197 121.300 -0.044 0.000 2.355 342 W HA -0.214 4.443 4.660 -0.004 0.000 0.309 342 W C 2.191 178.716 176.519 0.009 0.000 1.206 342 W CA 1.888 59.235 57.345 0.002 0.000 1.284 342 W CB 0.002 29.468 29.460 0.010 0.000 1.145 342 W HN 0.189 nan 8.180 nan 0.000 0.502 343 D N -0.374 120.192 120.400 0.278 0.000 2.123 343 D HA -0.158 4.480 4.640 -0.004 0.000 0.200 343 D C 2.272 178.586 176.300 0.024 0.000 0.976 343 D CA 1.692 55.794 54.000 0.171 0.000 0.831 343 D CB -0.556 40.366 40.800 0.203 0.000 0.974 343 D HN 0.124 nan 8.370 nan 0.000 0.469 344 V N 1.726 121.642 119.914 0.002 0.000 2.427 344 V HA -0.182 3.936 4.120 -0.004 0.000 0.248 344 V C 2.558 178.622 176.094 -0.050 0.000 1.051 344 V CA 1.840 64.136 62.300 -0.007 0.000 1.048 344 V CB -0.486 31.318 31.823 -0.030 0.000 0.666 344 V HN 0.237 nan 8.190 nan 0.000 0.456 345 S N 0.262 115.906 115.700 -0.094 0.000 2.515 345 S HA -0.038 4.429 4.470 -0.004 0.000 0.231 345 S C 1.545 176.064 174.600 -0.135 0.000 0.987 345 S CA 0.548 58.706 58.200 -0.069 0.000 0.936 345 S CB -0.233 62.989 63.200 0.035 0.000 0.766 345 S HN 0.655 nan 8.310 nan 0.000 0.528 346 R N 0.830 121.209 120.500 -0.202 0.000 2.662 346 R HA 0.378 4.715 4.340 -0.004 0.000 0.396 346 R C -0.192 176.041 176.300 -0.113 0.000 1.096 346 R CA -0.066 55.901 56.100 -0.223 0.000 1.081 346 R CB 0.835 30.891 30.300 -0.406 0.000 1.382 346 R HN 0.303 nan 8.270 nan 0.000 0.580 347 S N 0.518 116.185 115.700 -0.054 0.000 2.578 347 S HA 0.416 4.884 4.470 -0.004 0.000 0.301 347 S C 0.185 174.776 174.600 -0.015 0.000 1.091 347 S CA -0.601 57.607 58.200 0.013 0.000 1.032 347 S CB 1.341 64.599 63.200 0.097 0.000 1.064 347 S HN 0.290 nan 8.310 nan 0.000 0.508 348 S N 1.959 117.647 115.700 -0.020 0.000 2.645 348 S HA 0.259 4.727 4.470 -0.004 0.000 0.266 348 S C 1.627 176.188 174.600 -0.065 0.000 1.258 348 S CA 0.182 58.344 58.200 -0.064 0.000 0.990 348 S CB 0.541 63.676 63.200 -0.109 0.000 0.967 348 S HN 0.973 nan 8.310 nan 0.000 0.556 349 T N -1.152 113.353 114.554 -0.082 0.000 2.708 349 T HA -0.007 4.340 4.350 -0.004 0.000 0.266 349 T C 2.068 176.711 174.700 -0.095 0.000 1.037 349 T CA 1.335 63.394 62.100 -0.068 0.000 1.146 349 T CB -1.632 67.207 68.868 -0.049 0.000 0.865 349 T HN 0.878 nan 8.240 nan 0.000 0.435 350 G N 1.878 110.570 108.800 -0.179 0.000 2.469 350 G HA2 -0.279 3.678 3.960 -0.004 0.000 0.219 350 G HA3 -0.279 3.678 3.960 -0.004 0.000 0.219 350 G C 1.783 176.651 174.900 -0.053 0.000 1.150 350 G CA 0.874 45.865 45.100 -0.180 0.000 0.763 350 G HN 0.522 nan 8.290 nan 0.000 0.561 351 N N 0.187 118.829 118.700 -0.097 0.000 2.331 351 N HA 0.035 4.772 4.740 -0.004 0.000 0.180 351 N C 2.304 177.825 175.510 0.018 0.000 1.019 351 N CA 0.424 53.450 53.050 -0.039 0.000 0.881 351 N CB -0.079 38.404 38.487 -0.006 0.000 0.972 351 N HN 0.306 nan 8.380 nan 0.000 0.435 352 L N 0.346 121.601 121.223 0.052 0.000 2.056 352 L HA -0.110 4.227 4.340 -0.004 0.000 0.207 352 L C 2.250 179.156 176.870 0.060 0.000 1.078 352 L CA 0.794 55.704 54.840 0.116 0.000 0.749 352 L CB -0.454 41.629 42.059 0.040 0.000 0.901 352 L HN -0.057 nan 8.230 nan 0.000 0.433 353 V N -0.126 119.717 119.914 -0.120 0.000 2.343 353 V HA -0.304 3.813 4.120 -0.004 0.000 0.247 353 V C 2.422 178.339 176.094 -0.295 0.000 1.051 353 V CA 1.937 64.030 62.300 -0.346 0.000 1.036 353 V CB -0.412 30.943 31.823 -0.780 0.000 0.654 353 V HN 0.468 nan 8.190 nan 0.000 0.451 354 E N -1.209 118.876 120.200 -0.192 0.000 2.106 354 E HA -0.235 4.113 4.350 -0.004 0.000 0.192 354 E C 2.086 178.746 176.600 0.100 0.000 0.984 354 E CA 1.487 57.878 56.400 -0.014 0.000 0.806 354 E CB -0.170 29.590 29.700 0.100 0.000 0.750 354 E HN 0.735 nan 8.360 nan 0.000 0.458 355 W N -0.467 120.912 121.300 0.132 0.000 2.363 355 W HA -0.154 4.503 4.660 -0.004 0.000 0.296 355 W C 2.017 178.610 176.519 0.123 0.000 1.212 355 W CA 0.050 57.475 57.345 0.133 0.000 1.260 355 W CB -0.187 29.341 29.460 0.113 0.000 1.131 355 W HN 0.156 nan 8.180 nan 0.000 0.530 356 F N 0.712 120.778 119.950 0.192 0.000 2.075 356 F HA -0.196 4.329 4.527 -0.004 0.000 0.297 356 F C 2.095 177.915 175.800 0.034 0.000 1.113 356 F CA 1.770 59.813 58.000 0.072 0.000 1.218 356 F CB -0.780 38.208 39.000 -0.020 0.000 0.984 356 F HN -0.279 nan 8.300 nan 0.000 0.472 357 L N -0.293 120.921 121.223 -0.016 0.000 2.046 357 L HA -0.253 4.085 4.340 -0.004 0.000 0.208 357 L C 2.531 179.450 176.870 0.082 0.000 1.077 357 L CA 1.234 55.967 54.840 -0.179 0.000 0.747 357 L CB -0.918 40.866 42.059 -0.460 0.000 0.896 357 L HN 0.231 nan 8.230 nan 0.000 0.432 358 L N -0.357 121.046 121.223 0.301 0.000 2.042 358 L HA -0.247 4.091 4.340 -0.004 0.000 0.210 358 L C 2.861 179.923 176.870 0.319 0.000 1.076 358 L CA 1.395 56.492 54.840 0.429 0.000 0.749 358 L CB -0.434 41.905 42.059 0.466 0.000 0.893 358 L HN 0.246 nan 8.230 nan 0.000 0.432 359 R N 0.106 120.723 120.500 0.196 0.000 2.092 359 R HA -0.187 4.151 4.340 -0.004 0.000 0.231 359 R C 2.259 178.600 176.300 0.068 0.000 1.119 359 R CA 1.350 57.515 56.100 0.108 0.000 0.970 359 R CB 0.046 30.351 30.300 0.007 0.000 0.864 359 R HN 0.013 nan 8.270 nan 0.000 0.440 360 K N 0.113 120.474 120.400 -0.066 0.000 2.103 360 K HA 0.086 4.404 4.320 -0.004 0.000 0.204 360 K C 1.787 178.509 176.600 0.204 0.000 1.052 360 K CA 1.359 57.611 56.287 -0.058 0.000 0.945 360 K CB -0.226 32.089 32.500 -0.307 0.000 0.722 360 K HN 0.291 nan 8.250 nan 0.000 0.443 361 A N -0.443 122.580 122.820 0.338 0.000 1.940 361 A HA -0.211 4.107 4.320 -0.004 0.000 0.219 361 A C 2.139 179.839 177.584 0.193 0.000 1.176 361 A CA 1.565 53.781 52.037 0.298 0.000 0.631 361 A CB -0.848 18.381 19.000 0.381 0.000 0.814 361 A HN 0.456 nan 8.150 nan 0.000 0.446 362 Y N 0.612 121.001 120.300 0.148 0.000 2.200 362 Y HA -0.154 4.394 4.550 -0.004 0.000 0.290 362 Y C 2.241 178.187 175.900 0.077 0.000 1.137 362 Y CA 2.142 60.315 58.100 0.121 0.000 1.163 362 Y CB -0.206 38.335 38.460 0.136 0.000 0.988 362 Y HN 0.467 nan 8.280 nan 0.000 0.518 363 E N -0.371 119.905 120.200 0.127 0.000 2.150 363 E HA -0.155 4.193 4.350 -0.004 0.000 0.193 363 E C 1.664 178.253 176.600 -0.019 0.000 0.985 363 E CA 0.945 57.372 56.400 0.045 0.000 0.814 363 E CB -0.026 29.715 29.700 0.067 0.000 0.752 363 E HN 0.445 nan 8.360 nan 0.000 0.466 364 R N 0.240 120.749 120.500 0.016 0.000 2.393 364 R HA 0.147 4.485 4.340 -0.004 0.000 0.244 364 R C 0.057 176.325 176.300 -0.053 0.000 0.920 364 R CA -0.003 56.106 56.100 0.015 0.000 1.076 364 R CB -0.141 30.233 30.300 0.124 0.000 1.119 364 R HN 0.180 nan 8.270 nan 0.000 0.524 365 N N 1.389 120.014 118.700 -0.125 0.000 2.754 365 N HA -0.163 4.575 4.740 -0.004 0.000 0.248 365 N C -1.251 174.175 175.510 -0.140 0.000 1.093 365 N CA 0.118 53.067 53.050 -0.169 0.000 0.699 365 N CB -0.299 38.094 38.487 -0.156 0.000 1.016 365 N HN 0.182 nan 8.380 nan 0.000 0.552 366 D N 0.854 121.186 120.400 -0.114 0.000 2.232 366 D HA 0.188 4.825 4.640 -0.004 0.000 0.242 366 D C -0.076 176.185 176.300 -0.064 0.000 1.093 366 D CA -0.208 53.707 54.000 -0.142 0.000 0.845 366 D CB 2.055 42.652 40.800 -0.338 0.000 1.124 366 D HN 0.083 nan 8.370 nan 0.000 0.467 367 V N 2.680 122.544 119.914 -0.084 0.000 2.572 367 V HA 0.356 4.474 4.120 -0.004 0.000 0.291 367 V C -0.008 176.135 176.094 0.082 0.000 1.039 367 V CA -0.395 61.834 62.300 -0.119 0.000 1.055 367 V CB 0.737 32.328 31.823 -0.386 0.000 0.969 367 V HN 0.615 nan 8.190 nan 0.000 0.482 368 A N 9.777 132.656 122.820 0.098 0.000 2.401 368 A HA 0.672 4.990 4.320 -0.004 0.000 0.259 368 A C -2.097 175.500 177.584 0.022 0.000 1.103 368 A CA -1.262 50.787 52.037 0.020 0.000 0.789 368 A CB 0.134 19.178 19.000 0.074 0.000 1.035 368 A HN 0.825 nan 8.150 nan 0.000 0.491 369 P HA 0.118 nan 4.420 nan 0.000 0.275 369 P C -0.713 176.545 177.300 -0.070 0.000 1.266 369 P CA -0.522 62.609 63.100 0.052 0.000 0.793 369 P CB 0.658 32.178 31.700 -0.300 0.000 1.074 370 N N 0.174 118.874 118.700 0.001 0.000 2.476 370 N HA 0.203 4.941 4.740 -0.004 0.000 0.275 370 N C 0.230 175.671 175.510 -0.114 0.000 1.190 370 N CA -0.456 52.535 53.050 -0.097 0.000 0.977 370 N CB 0.926 39.375 38.487 -0.064 0.000 1.200 370 N HN 0.312 nan 8.380 nan 0.000 0.515 371 K N 0.926 121.248 120.400 -0.129 0.000 2.168 371 K HA 0.296 4.613 4.320 -0.004 0.000 0.258 371 K C -2.112 174.429 176.600 -0.098 0.000 1.010 371 K CA -1.060 55.156 56.287 -0.119 0.000 0.929 371 K CB 0.026 32.462 32.500 -0.107 0.000 0.998 371 K HN 0.319 nan 8.250 nan 0.000 0.479 372 P HA 0.044 nan 4.420 nan 0.000 0.274 372 P C -1.351 175.891 177.300 -0.096 0.000 1.231 372 P CA -0.402 62.614 63.100 -0.140 0.000 0.790 372 P CB 0.529 32.090 31.700 -0.231 0.000 0.951 373 D N -1.041 119.313 120.400 -0.077 0.000 2.332 373 D HA 0.137 4.775 4.640 -0.004 0.000 0.252 373 D C 0.764 177.022 176.300 -0.070 0.000 1.050 373 D CA -0.696 53.271 54.000 -0.055 0.000 0.970 373 D CB 0.417 41.193 40.800 -0.040 0.000 1.141 373 D HN 0.308 nan 8.370 nan 0.000 0.485 374 E N -0.654 119.512 120.200 -0.056 0.000 2.169 374 E HA -0.295 4.052 4.350 -0.004 0.000 0.202 374 E C 1.687 178.249 176.600 -0.063 0.000 1.016 374 E CA 1.010 57.375 56.400 -0.058 0.000 0.817 374 E CB 0.048 29.723 29.700 -0.042 0.000 0.736 374 E HN 0.302 nan 8.360 nan 0.000 0.462 375 R N 0.861 121.327 120.500 -0.057 0.000 2.092 375 R HA -0.112 4.225 4.340 -0.004 0.000 0.226 375 R C 2.176 178.434 176.300 -0.070 0.000 1.140 375 R CA 1.177 57.245 56.100 -0.053 0.000 0.910 375 R CB -0.689 29.585 30.300 -0.043 0.000 0.822 375 R HN 0.127 nan 8.270 nan 0.000 0.433 376 E N 0.950 121.103 120.200 -0.079 0.000 2.097 376 E HA -0.200 4.148 4.350 -0.004 0.000 0.196 376 E C 1.982 178.488 176.600 -0.158 0.000 1.000 376 E CA 0.967 57.303 56.400 -0.107 0.000 0.804 376 E CB -0.358 29.276 29.700 -0.110 0.000 0.740 376 E HN 0.106 nan 8.360 nan 0.000 0.454 377 L N 0.720 121.846 121.223 -0.162 0.000 2.079 377 L HA -0.174 4.164 4.340 -0.004 0.000 0.210 377 L C 2.220 178.993 176.870 -0.162 0.000 1.081 377 L CA 2.204 56.926 54.840 -0.197 0.000 0.752 377 L CB -0.889 41.073 42.059 -0.162 0.000 0.896 377 L HN 0.072 nan 8.230 nan 0.000 0.433 378 A N -0.422 122.329 122.820 -0.115 0.000 1.865 378 A HA -0.290 4.027 4.320 -0.004 0.000 0.217 378 A C 2.563 180.091 177.584 -0.093 0.000 1.191 378 A CA 2.037 54.021 52.037 -0.090 0.000 0.623 378 A CB -0.721 18.240 19.000 -0.065 0.000 0.826 378 A HN 0.518 nan 8.150 nan 0.000 0.444 379 R N -0.400 120.045 120.500 -0.091 0.000 2.083 379 R HA -0.141 4.196 4.340 -0.004 0.000 0.237 379 R C 2.365 178.608 176.300 -0.095 0.000 1.137 379 R CA 1.740 57.794 56.100 -0.076 0.000 0.951 379 R CB -0.272 29.996 30.300 -0.053 0.000 0.851 379 R HN 0.545 nan 8.270 nan 0.000 0.434 380 R N -0.615 119.792 120.500 -0.155 0.000 2.189 380 R HA -0.036 4.301 4.340 -0.004 0.000 0.223 380 R C 1.620 177.840 176.300 -0.132 0.000 1.092 380 R CA 1.569 57.556 56.100 -0.189 0.000 0.989 380 R CB -0.110 29.886 30.300 -0.507 0.000 0.876 380 R HN 0.245 nan 8.270 nan 0.000 0.457 381 T N 0.794 115.269 114.554 -0.132 0.000 3.215 381 T HA 0.018 4.365 4.350 -0.004 0.000 0.254 381 T C 0.288 174.939 174.700 -0.081 0.000 1.149 381 T CA 0.749 62.791 62.100 -0.097 0.000 1.042 381 T CB -0.051 68.763 68.868 -0.090 0.000 0.966 381 T HN 0.289 nan 8.240 nan 0.000 0.534 382 E N 0.867 121.003 120.200 -0.106 0.000 4.176 382 E HA 0.131 4.479 4.350 -0.004 0.000 0.222 382 E C -0.639 175.806 176.600 -0.258 0.000 1.142 382 E CA -0.169 56.136 56.400 -0.159 0.000 1.400 382 E CB 0.738 30.334 29.700 -0.172 0.000 1.206 382 E HN 0.174 nan 8.360 nan 0.000 0.413 383 S N 0.583 116.204 115.700 -0.132 0.000 2.549 383 S HA 0.172 4.639 4.470 -0.004 0.000 0.279 383 S C -0.031 174.504 174.600 -0.108 0.000 1.321 383 S CA -0.372 57.782 58.200 -0.076 0.000 1.054 383 S CB 0.188 63.441 63.200 0.087 0.000 0.899 383 S HN 0.164 nan 8.310 nan 0.000 0.497 384 Y N 2.697 123.023 120.300 0.045 0.000 2.650 384 Y HA 0.315 4.862 4.550 -0.004 0.000 0.331 384 Y C 0.866 176.793 175.900 0.045 0.000 1.165 384 Y CA 0.049 58.173 58.100 0.039 0.000 1.473 384 Y CB -0.148 38.330 38.460 0.031 0.000 1.224 384 Y HN 0.734 nan 8.280 nan 0.000 0.533 385 A N 3.171 126.082 122.820 0.152 0.000 2.288 385 A HA 0.805 5.122 4.320 -0.004 0.000 0.320 385 A C 0.274 177.938 177.584 0.134 0.000 1.217 385 A CA -0.120 51.991 52.037 0.123 0.000 0.840 385 A CB 0.529 19.582 19.000 0.087 0.000 1.179 385 A HN 0.866 nan 8.150 nan 0.000 0.504 386 G N 0.281 109.158 108.800 0.129 0.000 2.617 386 G HA2 0.651 4.609 3.960 -0.004 0.000 0.306 386 G HA3 0.651 4.609 3.960 -0.004 0.000 0.306 386 G C -0.389 174.593 174.900 0.137 0.000 1.360 386 G CA -0.180 44.993 45.100 0.120 0.000 0.983 386 G HN 1.417 nan 8.290 nan 0.000 0.496 387 G N -0.069 108.826 108.800 0.158 0.000 2.417 387 G HA2 0.456 4.413 3.960 -0.004 0.000 0.282 387 G HA3 0.456 4.413 3.960 -0.004 0.000 0.282 387 G C -1.853 173.184 174.900 0.228 0.000 1.388 387 G CA -0.484 44.725 45.100 0.182 0.000 1.276 387 G HN 0.757 nan 8.290 nan 0.000 0.602 388 Y N 3.825 124.163 120.300 0.062 0.000 2.464 388 Y HA 0.601 5.149 4.550 -0.004 0.000 0.326 388 Y C -0.942 174.978 175.900 0.035 0.000 0.969 388 Y CA -1.079 57.048 58.100 0.045 0.000 1.270 388 Y CB 1.477 39.957 38.460 0.033 0.000 1.103 388 Y HN 0.322 nan 8.280 nan 0.000 0.491 389 V N 7.582 127.448 119.914 -0.081 0.000 2.350 389 V HA 0.275 4.393 4.120 -0.004 0.000 0.276 389 V C -0.059 175.846 176.094 -0.316 0.000 1.028 389 V CA -0.880 61.323 62.300 -0.163 0.000 0.860 389 V CB 0.910 32.689 31.823 -0.073 0.000 0.990 389 V HN 0.654 nan 8.190 nan 0.000 0.453 390 K N 3.602 123.739 120.400 -0.439 0.000 2.319 390 K HA 0.249 4.566 4.320 -0.004 0.000 0.265 390 K C 0.237 176.699 176.600 -0.229 0.000 1.000 390 K CA -0.307 55.717 56.287 -0.439 0.000 0.943 390 K CB 0.919 33.191 32.500 -0.381 0.000 0.950 390 K HN 0.634 nan 8.250 nan 0.000 0.485 391 E N 2.974 123.089 120.200 -0.141 0.000 2.383 391 E HA 0.060 4.408 4.350 -0.004 0.000 0.264 391 E C -1.871 174.706 176.600 -0.039 0.000 1.050 391 E CA -1.455 54.919 56.400 -0.045 0.000 0.896 391 E CB 0.396 30.103 29.700 0.012 0.000 0.982 391 E HN 0.404 nan 8.360 nan 0.000 0.424 392 P HA 0.030 nan 4.420 nan 0.000 0.274 392 P C -0.413 176.920 177.300 0.055 0.000 1.260 392 P CA -0.223 62.900 63.100 0.037 0.000 0.793 392 P CB 0.673 32.530 31.700 0.262 0.000 1.048 393 E N 0.684 120.889 120.200 0.008 0.000 2.398 393 E HA 0.100 4.448 4.350 -0.004 0.000 0.263 393 E C 0.183 176.943 176.600 0.265 0.000 1.046 393 E CA 0.181 56.641 56.400 0.100 0.000 0.908 393 E CB 0.637 30.326 29.700 -0.017 0.000 0.963 393 E HN 0.315 nan 8.360 nan 0.000 0.431 394 K N 0.273 120.833 120.400 0.267 0.000 2.087 394 K HA 0.564 4.882 4.320 -0.004 0.000 0.255 394 K C 0.410 177.164 176.600 0.257 0.000 0.988 394 K CA -0.166 56.240 56.287 0.198 0.000 0.915 394 K CB 1.178 33.722 32.500 0.074 0.000 1.043 394 K HN 0.726 nan 8.250 nan 0.000 0.457 395 G N 0.282 109.103 108.800 0.035 0.000 2.610 395 G HA2 -0.160 3.798 3.960 -0.004 0.000 0.304 395 G HA3 -0.160 3.798 3.960 -0.004 0.000 0.304 395 G C -1.898 173.086 174.900 0.139 0.000 1.309 395 G CA -0.871 44.221 45.100 -0.015 0.000 0.906 395 G HN 0.415 nan 8.290 nan 0.000 0.521 396 L N -0.242 121.030 121.223 0.082 0.000 2.296 396 L HA 0.894 5.232 4.340 -0.004 0.000 0.286 396 L C -0.822 176.002 176.870 -0.075 0.000 1.023 396 L CA -0.873 54.088 54.840 0.202 0.000 0.812 396 L CB 0.922 43.123 42.059 0.236 0.000 1.223 396 L HN 0.625 nan 8.230 nan 0.000 0.421 397 W N 3.425 124.835 121.300 0.183 0.000 2.799 397 W HA 0.666 5.324 4.660 -0.005 0.000 0.349 397 W C -0.517 176.069 176.519 0.111 0.000 1.100 397 W CA -0.493 56.942 57.345 0.150 0.000 1.174 397 W CB 1.444 31.018 29.460 0.189 0.000 1.427 397 W HN 0.565 nan 8.180 nan 0.000 0.547 398 E N 0.491 120.897 120.200 0.344 0.000 2.392 398 E HA 0.479 4.827 4.350 -0.004 0.000 0.269 398 E C -0.721 176.007 176.600 0.212 0.000 0.924 398 E CA -1.049 55.482 56.400 0.218 0.000 0.784 398 E CB 1.262 31.058 29.700 0.159 0.000 1.292 398 E HN 0.385 nan 8.360 nan 0.000 0.447 399 N N 0.372 119.146 118.700 0.122 0.000 2.648 399 N HA -0.153 4.584 4.740 -0.004 0.000 0.265 399 N C -1.204 174.350 175.510 0.072 0.000 1.100 399 N CA 0.873 54.019 53.050 0.160 0.000 0.715 399 N CB -1.422 37.309 38.487 0.407 0.000 0.881 399 N HN 0.542 nan 8.380 nan 0.000 0.548 400 I N -0.116 120.324 120.570 -0.217 0.000 2.377 400 I HA 0.401 4.569 4.170 -0.004 0.000 0.293 400 I C 0.618 176.787 176.117 0.087 0.000 0.987 400 I CA -1.054 60.279 61.300 0.054 0.000 1.185 400 I CB 1.738 39.836 38.000 0.164 0.000 1.341 400 I HN -0.187 nan 8.210 nan 0.000 0.455 401 V N 5.951 126.037 119.914 0.287 0.000 2.532 401 V HA 0.268 4.386 4.120 -0.004 0.000 0.295 401 V C -0.986 175.226 176.094 0.196 0.000 1.041 401 V CA -0.702 61.743 62.300 0.241 0.000 0.926 401 V CB 1.767 33.752 31.823 0.271 0.000 0.992 401 V HN 0.496 nan 8.190 nan 0.000 0.457 402 Y N 5.015 125.243 120.300 -0.121 0.000 2.328 402 Y HA 0.620 5.167 4.550 -0.004 0.000 0.333 402 Y C -0.625 174.988 175.900 -0.479 0.000 0.958 402 Y CA -0.936 56.928 58.100 -0.394 0.000 1.167 402 Y CB 1.155 39.350 38.460 -0.441 0.000 1.151 402 Y HN 0.497 nan 8.280 nan 0.000 0.470 403 L N 6.118 126.724 121.223 -1.028 0.000 2.264 403 L HA 0.341 4.679 4.340 -0.004 0.000 0.289 403 L C -0.620 175.479 176.870 -1.285 0.000 1.044 403 L CA -0.652 53.608 54.840 -0.968 0.000 0.807 403 L CB 1.128 42.649 42.059 -0.896 0.000 1.192 403 L HN 0.592 nan 8.230 nan 0.000 0.425 404 D N 2.177 122.045 120.400 -0.887 0.000 2.168 404 D HA 0.260 4.897 4.640 -0.004 0.000 0.246 404 D C -0.877 175.170 176.300 -0.422 0.000 1.050 404 D CA -0.187 53.343 54.000 -0.784 0.000 0.857 404 D CB 0.789 41.316 40.800 -0.454 0.000 1.169 404 D HN 0.196 nan 8.370 nan 0.000 0.453 405 Y N 2.451 122.541 120.300 -0.350 0.000 2.377 405 Y HA 0.270 4.817 4.550 -0.005 0.000 0.330 405 Y C 0.793 176.559 175.900 -0.224 0.000 1.108 405 Y CA -0.764 57.169 58.100 -0.279 0.000 1.308 405 Y CB 0.812 39.109 38.460 -0.272 0.000 1.216 405 Y HN -0.061 nan 8.280 nan 0.000 0.518 406 K N 2.074 122.444 120.400 -0.051 0.000 2.339 406 K HA 0.199 4.516 4.320 -0.004 0.000 0.264 406 K C -0.040 176.485 176.600 -0.125 0.000 0.986 406 K CA -0.455 55.776 56.287 -0.093 0.000 0.866 406 K CB 1.536 33.975 32.500 -0.102 0.000 1.103 406 K HN 0.791 nan 8.250 nan 0.000 0.441 407 S N 1.676 117.303 115.700 -0.121 0.000 3.628 407 S HA -0.168 4.300 4.470 -0.004 0.000 0.373 407 S C 0.979 175.459 174.600 -0.201 0.000 0.968 407 S CA 0.508 58.622 58.200 -0.143 0.000 1.215 407 S CB -1.167 61.946 63.200 -0.146 0.000 0.912 407 S HN 0.665 nan 8.310 nan 0.000 0.495 408 L N 0.882 121.951 121.223 -0.258 0.000 1.961 408 L HA -0.035 4.303 4.340 -0.004 0.000 0.210 408 L C 1.885 178.530 176.870 -0.375 0.000 1.072 408 L CA 2.088 56.682 54.840 -0.410 0.000 0.749 408 L CB -0.621 41.073 42.059 -0.608 0.000 0.889 408 L HN 0.516 nan 8.230 nan 0.000 0.432 409 Y N -0.361 119.827 120.300 -0.187 0.000 2.220 409 Y HA 0.013 4.561 4.550 -0.003 0.000 0.291 409 Y C -0.238 175.581 175.900 -0.136 0.000 1.129 409 Y CA 0.643 58.618 58.100 -0.207 0.000 1.161 409 Y CB -2.404 35.824 38.460 -0.387 0.000 0.997 409 Y HN 0.280 nan 8.280 nan 0.000 0.522 410 P HA -0.191 nan 4.420 nan 0.000 0.215 410 P C 1.922 179.145 177.300 -0.128 0.000 1.157 410 P CA 2.710 65.764 63.100 -0.076 0.000 0.868 410 P CB -0.130 31.496 31.700 -0.123 0.000 0.788 411 S N -1.294 114.305 115.700 -0.168 0.000 2.423 411 S HA -0.109 4.359 4.470 -0.004 0.000 0.231 411 S C 1.967 176.419 174.600 -0.247 0.000 1.014 411 S CA 0.934 59.002 58.200 -0.219 0.000 0.965 411 S CB -1.520 61.525 63.200 -0.257 0.000 0.785 411 S HN 0.040 nan 8.310 nan 0.000 0.495 412 I N 1.030 121.481 120.570 -0.199 0.000 2.353 412 I HA -0.058 4.109 4.170 -0.004 0.000 0.248 412 I C 2.274 178.312 176.117 -0.132 0.000 1.119 412 I CA 1.045 62.245 61.300 -0.167 0.000 1.417 412 I CB -0.264 37.739 38.000 0.005 0.000 1.078 412 I HN 0.302 nan 8.210 nan 0.000 0.421 413 I N 0.536 121.071 120.570 -0.058 0.000 2.286 413 I HA -0.288 3.879 4.170 -0.004 0.000 0.248 413 I C 2.346 178.404 176.117 -0.098 0.000 1.115 413 I CA 1.578 62.863 61.300 -0.024 0.000 1.392 413 I CB -0.138 37.899 38.000 0.061 0.000 1.065 413 I HN 0.156 nan 8.210 nan 0.000 0.418 414 I N -0.030 120.451 120.570 -0.148 0.000 2.193 414 I HA -0.221 3.946 4.170 -0.004 0.000 0.240 414 I C 2.524 178.510 176.117 -0.219 0.000 1.084 414 I CA 1.378 62.579 61.300 -0.165 0.000 1.365 414 I CB -0.562 37.331 38.000 -0.178 0.000 1.064 414 I HN 0.135 nan 8.210 nan 0.000 0.410 415 T N -0.794 113.569 114.554 -0.317 0.000 2.720 415 T HA -0.230 4.117 4.350 -0.004 0.000 0.268 415 T C 1.262 175.607 174.700 -0.592 0.000 1.037 415 T CA 1.649 63.468 62.100 -0.468 0.000 1.144 415 T CB -0.428 68.061 68.868 -0.630 0.000 0.864 415 T HN 0.430 nan 8.240 nan 0.000 0.444 416 H N 0.373 119.214 119.070 -0.381 0.000 2.505 416 H HA 0.326 4.880 4.556 -0.004 0.000 0.289 416 H C 0.791 175.974 175.328 -0.241 0.000 1.052 416 H CA -0.429 55.366 56.048 -0.421 0.000 1.156 416 H CB -0.085 29.077 29.762 -1.000 0.000 1.507 416 H HN 0.108 nan 8.280 nan 0.000 0.548 417 N N 0.686 119.319 118.700 -0.112 0.000 2.701 417 N HA -0.186 4.551 4.740 -0.004 0.000 0.250 417 N C -1.021 174.479 175.510 -0.017 0.000 1.046 417 N CA 0.323 53.349 53.050 -0.040 0.000 0.733 417 N CB -1.240 37.236 38.487 -0.018 0.000 0.973 417 N HN 0.127 nan 8.380 nan 0.000 0.541 418 V N 0.336 120.154 119.914 -0.159 0.000 2.425 418 V HA 0.373 4.491 4.120 -0.004 0.000 0.276 418 V C 0.849 176.946 176.094 0.006 0.000 1.017 418 V CA 0.545 62.616 62.300 -0.382 0.000 1.062 418 V CB 0.733 32.284 31.823 -0.454 0.000 0.997 418 V HN 0.440 nan 8.190 nan 0.000 0.476 419 S N 5.218 121.007 115.700 0.148 0.000 2.588 419 S HA 0.549 5.017 4.470 -0.004 0.000 0.269 419 S C -2.397 172.342 174.600 0.232 0.000 1.157 419 S CA -0.872 57.470 58.200 0.236 0.000 0.824 419 S CB 2.276 65.654 63.200 0.296 0.000 1.126 419 S HN 0.378 nan 8.310 nan 0.000 0.464 420 P HA -0.007 nan 4.420 nan 0.000 0.219 420 P C 0.528 177.926 177.300 0.163 0.000 1.150 420 P CA 0.940 64.131 63.100 0.152 0.000 0.814 420 P CB -0.078 31.747 31.700 0.209 0.000 0.787 421 D N -1.380 119.157 120.400 0.229 0.000 2.336 421 D HA -0.035 4.602 4.640 -0.004 0.000 0.229 421 D C 0.825 177.319 176.300 0.323 0.000 1.061 421 D CA 0.950 55.086 54.000 0.226 0.000 0.875 421 D CB -0.871 40.071 40.800 0.235 0.000 0.904 421 D HN 0.235 nan 8.370 nan 0.000 0.525 422 T N -3.314 111.406 114.554 0.276 0.000 3.058 422 T HA 0.102 4.450 4.350 -0.004 0.000 0.278 422 T C 1.472 176.260 174.700 0.146 0.000 0.974 422 T CA -0.314 61.920 62.100 0.223 0.000 0.893 422 T CB -0.115 68.861 68.868 0.181 0.000 1.138 422 T HN -0.012 nan 8.240 nan 0.000 0.529 423 L N 2.203 123.478 121.223 0.087 0.000 1.976 423 L HA 0.092 4.430 4.340 -0.004 0.000 0.223 423 L C -0.083 176.577 176.870 -0.350 0.000 1.081 423 L CA 1.902 56.628 54.840 -0.191 0.000 0.784 423 L CB -0.655 41.328 42.059 -0.126 0.000 0.896 423 L HN 0.339 nan 8.230 nan 0.000 0.438 424 N N 0.061 118.654 118.700 -0.179 0.000 2.732 424 N HA 0.186 4.924 4.740 -0.004 0.000 0.235 424 N C -1.195 174.259 175.510 -0.092 0.000 1.466 424 N CA -0.245 52.696 53.050 -0.182 0.000 0.751 424 N CB 0.811 39.203 38.487 -0.157 0.000 1.317 424 N HN 0.276 nan 8.380 nan 0.000 0.525 425 R N 0.632 121.100 120.500 -0.054 0.000 2.265 425 R HA 0.216 4.554 4.340 -0.004 0.000 0.314 425 R C 0.070 176.370 176.300 -0.001 0.000 1.053 425 R CA -0.295 55.814 56.100 0.016 0.000 0.931 425 R CB 1.598 31.962 30.300 0.108 0.000 1.024 425 R HN 0.241 nan 8.270 nan 0.000 0.457 426 E N 0.955 121.162 120.200 0.012 0.000 2.257 426 E HA 0.113 4.461 4.350 -0.004 0.000 0.278 426 E C 0.705 177.328 176.600 0.039 0.000 1.049 426 E CA 0.295 56.700 56.400 0.009 0.000 0.876 426 E CB 1.023 30.727 29.700 0.007 0.000 1.035 426 E HN 0.937 nan 8.360 nan 0.000 0.419 427 G N 2.900 111.725 108.800 0.042 0.000 2.159 427 G HA2 -0.276 3.681 3.960 -0.004 0.000 0.227 427 G HA3 -0.276 3.681 3.960 -0.004 0.000 0.227 427 G C 0.385 175.342 174.900 0.095 0.000 0.986 427 G CA -0.121 45.018 45.100 0.064 0.000 0.651 427 G HN 0.663 nan 8.290 nan 0.000 0.523 428 c N 0.821 119.485 118.600 0.107 0.000 2.653 428 c HA 0.566 5.133 4.570 -0.004 0.000 0.421 428 c C 2.057 176.261 174.090 0.190 0.000 1.334 428 c CA 0.278 56.698 56.329 0.151 0.000 1.885 428 c CB 0.003 42.603 42.510 0.150 0.000 2.645 428 c HN 0.554 nan 8.230 nan 0.000 0.601 429 R N 1.334 121.923 120.500 0.149 0.000 2.254 429 R HA 0.170 4.508 4.340 -0.004 0.000 0.195 429 R C 0.300 176.640 176.300 0.066 0.000 0.957 429 R CA 0.490 56.657 56.100 0.111 0.000 1.024 429 R CB 0.227 30.571 30.300 0.072 0.000 0.952 429 R HN 0.789 nan 8.270 nan 0.000 0.484 430 E N 0.067 120.314 120.200 0.079 0.000 2.278 430 E HA 0.218 4.566 4.350 -0.004 0.000 0.272 430 E C -1.778 174.858 176.600 0.060 0.000 0.890 430 E CA -0.776 55.606 56.400 -0.031 0.000 0.770 430 E CB 1.360 31.043 29.700 -0.028 0.000 1.212 430 E HN -0.004 nan 8.360 nan 0.000 0.415 431 Y N 0.588 120.921 120.300 0.054 0.000 2.638 431 Y HA 0.612 5.159 4.550 -0.004 0.000 0.335 431 Y C -1.458 174.534 175.900 0.155 0.000 1.155 431 Y CA -1.321 56.836 58.100 0.094 0.000 1.046 431 Y CB 1.123 39.625 38.460 0.071 0.000 1.303 431 Y HN 0.153 nan 8.280 nan 0.000 0.460 432 D N 1.033 121.716 120.400 0.472 0.000 2.248 432 D HA 0.557 5.194 4.640 -0.004 0.000 0.246 432 D C -1.125 175.553 176.300 0.630 0.000 1.027 432 D CA -0.470 53.835 54.000 0.508 0.000 0.853 432 D CB 2.700 43.845 40.800 0.574 0.000 1.243 432 D HN 0.491 nan 8.370 nan 0.000 0.462 433 V N 1.638 121.836 119.914 0.474 0.000 2.347 433 V HA 0.502 4.620 4.120 -0.004 0.000 0.280 433 V C 0.437 176.474 176.094 -0.095 0.000 1.021 433 V CA -1.063 61.380 62.300 0.237 0.000 0.847 433 V CB 1.129 33.043 31.823 0.152 0.000 0.990 433 V HN 0.723 nan 8.190 nan 0.000 0.444 434 A N 6.959 129.542 122.820 -0.396 0.000 2.548 434 A HA 0.292 4.610 4.320 -0.004 0.000 0.247 434 A C -0.960 176.226 177.584 -0.664 0.000 1.067 434 A CA -0.541 50.831 52.037 -1.108 0.000 0.757 434 A CB -0.162 18.487 19.000 -0.585 0.000 0.996 434 A HN 0.740 nan 8.150 nan 0.000 0.504 435 P HA -0.245 nan 4.420 nan 0.000 0.220 435 P C 1.268 178.414 177.300 -0.256 0.000 1.155 435 P CA 2.223 65.082 63.100 -0.402 0.000 0.880 435 P CB 0.304 31.770 31.700 -0.390 0.000 0.790 436 Q N -1.333 118.320 119.800 -0.244 0.000 2.210 436 Q HA 0.032 4.370 4.340 -0.004 0.000 0.252 436 Q C 1.223 177.112 176.000 -0.185 0.000 0.811 436 Q CA 0.223 55.924 55.803 -0.171 0.000 0.953 436 Q CB 0.561 29.227 28.738 -0.121 0.000 1.136 436 Q HN 0.144 nan 8.270 nan 0.000 0.491 437 V N -3.262 116.513 119.914 -0.232 0.000 3.650 437 V HA 0.445 4.563 4.120 -0.004 0.000 0.271 437 V C 1.360 177.154 176.094 -0.501 0.000 1.281 437 V CA 0.803 62.913 62.300 -0.317 0.000 1.120 437 V CB 0.097 31.786 31.823 -0.224 0.000 0.856 437 V HN 0.346 nan 8.190 nan 0.000 0.443 438 G N 0.530 109.113 108.800 -0.362 0.000 2.228 438 G HA2 -0.309 3.649 3.960 -0.004 0.000 0.270 438 G HA3 -0.309 3.649 3.960 -0.004 0.000 0.270 438 G C 0.237 174.964 174.900 -0.287 0.000 0.976 438 G CA 0.782 45.701 45.100 -0.302 0.000 0.636 438 G HN 0.726 nan 8.290 nan 0.000 0.542 439 H N 0.691 119.669 119.070 -0.153 0.000 3.038 439 H HA 0.229 4.782 4.556 -0.004 0.000 0.338 439 H C 1.119 176.259 175.328 -0.313 0.000 1.041 439 H CA 0.484 56.375 56.048 -0.262 0.000 1.394 439 H CB 0.336 29.935 29.762 -0.273 0.000 1.357 439 H HN 0.410 nan 8.280 nan 0.000 0.600 440 R N 2.615 122.920 120.500 -0.325 0.000 2.338 440 R HA 0.313 4.650 4.340 -0.004 0.000 0.317 440 R C -0.687 175.371 176.300 -0.403 0.000 0.968 440 R CA -0.513 55.435 56.100 -0.254 0.000 0.849 440 R CB 0.870 30.911 30.300 -0.432 0.000 1.128 440 R HN 0.309 nan 8.270 nan 0.000 0.448 441 F N 1.491 121.574 119.950 0.222 0.000 2.444 441 F HA 0.268 4.793 4.527 -0.004 0.000 0.342 441 F C 0.548 176.440 175.800 0.154 0.000 1.121 441 F CA -0.795 57.311 58.000 0.177 0.000 0.997 441 F CB 1.296 40.434 39.000 0.230 0.000 1.130 441 F HN 0.426 nan 8.300 nan 0.000 0.454 442 c N 4.034 122.729 118.600 0.159 0.000 2.637 442 c HA 0.214 4.781 4.570 -0.004 0.000 0.418 442 c C 1.019 175.050 174.090 -0.098 0.000 1.319 442 c CA -0.378 55.966 56.329 0.025 0.000 1.949 442 c CB -0.395 42.039 42.510 -0.126 0.000 2.639 442 c HN 0.897 nan 8.230 nan 0.000 0.594 443 K N 2.808 123.166 120.400 -0.070 0.000 2.506 443 K HA 0.112 4.429 4.320 -0.004 0.000 0.204 443 K C 0.343 176.869 176.600 -0.123 0.000 1.045 443 K CA -0.162 56.065 56.287 -0.101 0.000 1.074 443 K CB 0.434 32.925 32.500 -0.015 0.000 0.842 443 K HN 0.626 nan 8.250 nan 0.000 0.514 444 D N 0.985 121.280 120.400 -0.176 0.000 2.234 444 D HA -0.021 4.616 4.640 -0.004 0.000 0.205 444 D C 0.327 176.662 176.300 0.060 0.000 0.962 444 D CA 0.927 54.915 54.000 -0.021 0.000 0.855 444 D CB 0.155 41.015 40.800 0.101 0.000 0.951 444 D HN 0.199 nan 8.370 nan 0.000 0.500 445 F N -1.408 118.583 119.950 0.068 0.000 2.601 445 F HA 0.604 5.129 4.527 -0.004 0.000 0.309 445 F C -3.064 172.777 175.800 0.069 0.000 1.089 445 F CA -3.193 54.843 58.000 0.060 0.000 0.940 445 F CB 0.557 39.593 39.000 0.059 0.000 1.273 445 F HN -0.404 nan 8.300 nan 0.000 0.450 446 P HA 0.280 nan 4.420 nan 0.000 0.271 446 P C 0.181 177.653 177.300 0.287 0.000 1.226 446 P CA 0.089 63.289 63.100 0.166 0.000 0.765 446 P CB 0.860 32.635 31.700 0.124 0.000 0.835 447 G N 2.111 111.037 108.800 0.209 0.000 2.594 447 G HA2 0.008 3.966 3.960 -0.004 0.000 0.243 447 G HA3 0.008 3.966 3.960 -0.004 0.000 0.243 447 G C 0.438 175.507 174.900 0.281 0.000 1.229 447 G CA -0.389 44.889 45.100 0.297 0.000 0.843 447 G HN 0.384 nan 8.290 nan 0.000 0.578 448 F N 1.317 121.357 119.950 0.150 0.000 2.026 448 F HA -0.139 4.386 4.527 -0.004 0.000 0.296 448 F C 2.455 178.280 175.800 0.042 0.000 1.133 448 F CA 1.605 59.646 58.000 0.069 0.000 1.188 448 F CB -0.273 38.750 39.000 0.038 0.000 0.968 448 F HN 0.336 nan 8.300 nan 0.000 0.476 449 I N 0.245 120.814 120.570 -0.001 0.000 2.202 449 I HA -0.210 3.958 4.170 -0.004 0.000 0.242 449 I C -0.569 175.542 176.117 -0.011 0.000 1.091 449 I CA 1.271 62.536 61.300 -0.058 0.000 1.368 449 I CB -1.830 36.282 38.000 0.186 0.000 1.058 449 I HN 0.124 nan 8.210 nan 0.000 0.410 450 P HA -0.158 nan 4.420 nan 0.000 0.218 450 P C 1.868 179.128 177.300 -0.066 0.000 1.148 450 P CA 1.414 64.507 63.100 -0.013 0.000 0.822 450 P CB 0.069 31.782 31.700 0.021 0.000 0.784 451 S N -1.215 114.456 115.700 -0.048 0.000 2.371 451 S HA -0.054 4.414 4.470 -0.004 0.000 0.224 451 S C 1.716 176.255 174.600 -0.101 0.000 1.029 451 S CA 0.895 59.062 58.200 -0.055 0.000 0.978 451 S CB -0.899 62.296 63.200 -0.009 0.000 0.833 451 S HN -0.006 nan 8.310 nan 0.000 0.466 452 L N 0.869 121.999 121.223 -0.156 0.000 2.156 452 L HA 0.023 4.360 4.340 -0.004 0.000 0.208 452 L C 2.431 179.224 176.870 -0.129 0.000 1.095 452 L CA 0.738 55.509 54.840 -0.114 0.000 0.770 452 L CB -0.408 41.565 42.059 -0.143 0.000 0.914 452 L HN 0.337 nan 8.230 nan 0.000 0.439 453 L N -0.253 120.816 121.223 -0.257 0.000 2.056 453 L HA -0.103 4.235 4.340 -0.004 0.000 0.207 453 L C 2.538 179.238 176.870 -0.282 0.000 1.078 453 L CA 1.469 56.038 54.840 -0.452 0.000 0.749 453 L CB -0.710 41.022 42.059 -0.544 0.000 0.901 453 L HN 0.303 nan 8.230 nan 0.000 0.433 454 G N -0.684 107.998 108.800 -0.196 0.000 2.442 454 G HA2 -0.275 3.682 3.960 -0.004 0.000 0.219 454 G HA3 -0.275 3.682 3.960 -0.004 0.000 0.219 454 G C 1.126 175.952 174.900 -0.124 0.000 1.141 454 G CA 0.839 45.848 45.100 -0.151 0.000 0.763 454 G HN 0.350 nan 8.290 nan 0.000 0.554 455 D N 0.325 120.665 120.400 -0.101 0.000 2.178 455 D HA -0.022 4.615 4.640 -0.004 0.000 0.202 455 D C 2.630 178.885 176.300 -0.074 0.000 0.974 455 D CA 0.345 54.305 54.000 -0.067 0.000 0.841 455 D CB -0.045 40.736 40.800 -0.031 0.000 0.953 455 D HN 0.300 nan 8.370 nan 0.000 0.478 456 L N 0.371 121.527 121.223 -0.112 0.000 2.027 456 L HA -0.096 4.241 4.340 -0.004 0.000 0.206 456 L C 2.519 179.302 176.870 -0.145 0.000 1.074 456 L CA 0.663 55.418 54.840 -0.142 0.000 0.745 456 L CB -0.278 41.633 42.059 -0.247 0.000 0.898 456 L HN 0.015 nan 8.230 nan 0.000 0.433 457 L N -0.574 120.551 121.223 -0.164 0.000 2.201 457 L HA -0.162 4.176 4.340 -0.004 0.000 0.212 457 L C 2.476 179.278 176.870 -0.112 0.000 1.105 457 L CA 0.726 55.480 54.840 -0.144 0.000 0.775 457 L CB -0.458 41.505 42.059 -0.159 0.000 0.913 457 L HN 0.274 nan 8.230 nan 0.000 0.440 458 E N 0.419 120.559 120.200 -0.100 0.000 2.216 458 E HA -0.176 4.171 4.350 -0.004 0.000 0.192 458 E C 2.041 178.602 176.600 -0.067 0.000 0.988 458 E CA 0.892 57.244 56.400 -0.080 0.000 0.834 458 E CB 0.085 29.741 29.700 -0.072 0.000 0.772 458 E HN 0.207 nan 8.360 nan 0.000 0.479 459 E N 0.371 120.533 120.200 -0.064 0.000 2.107 459 E HA -0.126 4.221 4.350 -0.004 0.000 0.191 459 E C 2.054 178.621 176.600 -0.055 0.000 0.982 459 E CA 0.539 56.910 56.400 -0.050 0.000 0.809 459 E CB -0.079 29.598 29.700 -0.038 0.000 0.756 459 E HN 0.219 nan 8.360 nan 0.000 0.459 460 R N 0.343 120.801 120.500 -0.070 0.000 2.081 460 R HA -0.126 4.211 4.340 -0.004 0.000 0.235 460 R C 2.174 178.435 176.300 -0.065 0.000 1.131 460 R CA 1.144 57.202 56.100 -0.070 0.000 0.960 460 R CB 0.097 30.346 30.300 -0.085 0.000 0.856 460 R HN 0.058 nan 8.270 nan 0.000 0.436 461 Q N 0.632 120.391 119.800 -0.069 0.000 2.170 461 Q HA -0.193 4.144 4.340 -0.004 0.000 0.203 461 Q C 1.832 177.799 176.000 -0.055 0.000 0.976 461 Q CA 1.403 57.167 55.803 -0.065 0.000 0.858 461 Q CB -0.153 28.543 28.738 -0.070 0.000 0.907 461 Q HN 0.370 nan 8.270 nan 0.000 0.433 462 K N 0.400 120.770 120.400 -0.051 0.000 2.155 462 K HA -0.054 4.264 4.320 -0.004 0.000 0.203 462 K C 1.909 178.486 176.600 -0.039 0.000 1.052 462 K CA 0.689 56.951 56.287 -0.043 0.000 0.948 462 K CB 0.293 32.770 32.500 -0.038 0.000 0.728 462 K HN -0.017 nan 8.250 nan 0.000 0.448 463 V N 1.769 121.659 119.914 -0.041 0.000 2.453 463 V HA -0.171 3.946 4.120 -0.004 0.000 0.247 463 V C 1.993 178.061 176.094 -0.043 0.000 1.048 463 V CA 1.633 63.910 62.300 -0.038 0.000 1.049 463 V CB -0.295 31.506 31.823 -0.036 0.000 0.672 463 V HN 0.313 nan 8.190 nan 0.000 0.457 464 K N -0.092 120.280 120.400 -0.048 0.000 2.097 464 K HA -0.110 4.207 4.320 -0.004 0.000 0.205 464 K C 2.255 178.826 176.600 -0.048 0.000 1.050 464 K CA 0.861 57.117 56.287 -0.051 0.000 0.938 464 K CB -0.159 32.308 32.500 -0.055 0.000 0.718 464 K HN 0.317 nan 8.250 nan 0.000 0.442 465 K N 1.385 121.758 120.400 -0.045 0.000 2.009 465 K HA -0.182 4.135 4.320 -0.004 0.000 0.210 465 K C 2.060 178.637 176.600 -0.038 0.000 1.049 465 K CA 1.288 57.551 56.287 -0.041 0.000 0.929 465 K CB -0.247 32.230 32.500 -0.039 0.000 0.714 465 K HN 0.139 nan 8.250 nan 0.000 0.440 466 K N 1.363 121.741 120.400 -0.036 0.000 2.057 466 K HA -0.129 4.189 4.320 -0.004 0.000 0.207 466 K C 2.272 178.850 176.600 -0.037 0.000 1.049 466 K CA 1.659 57.926 56.287 -0.033 0.000 0.931 466 K CB -0.083 32.399 32.500 -0.029 0.000 0.714 466 K HN 0.209 nan 8.250 nan 0.000 0.440 467 M N -0.923 118.652 119.600 -0.043 0.000 2.557 467 M HA -0.012 4.465 4.480 -0.004 0.000 0.259 467 M C 1.131 177.401 176.300 -0.050 0.000 1.086 467 M CA 1.367 56.637 55.300 -0.050 0.000 1.096 467 M CB 0.139 32.700 32.600 -0.064 0.000 1.424 467 M HN -0.121 nan 8.290 nan 0.000 0.488 468 K N 0.646 121.018 120.400 -0.046 0.000 2.356 468 K HA 0.262 4.579 4.320 -0.004 0.000 0.195 468 K C 1.734 178.311 176.600 -0.037 0.000 1.037 468 K CA 0.664 56.925 56.287 -0.043 0.000 1.014 468 K CB 0.234 32.708 32.500 -0.043 0.000 0.815 468 K HN 0.474 nan 8.250 nan 0.000 0.507 469 A N 0.911 123.710 122.820 -0.035 0.000 2.220 469 A HA 0.035 4.353 4.320 -0.004 0.000 0.211 469 A C 0.989 178.557 177.584 -0.027 0.000 1.176 469 A CA 0.197 52.217 52.037 -0.030 0.000 0.834 469 A CB 0.259 19.243 19.000 -0.028 0.000 0.868 469 A HN 0.134 nan 8.150 nan 0.000 0.488 470 T N -1.321 113.215 114.554 -0.030 0.000 2.913 470 T HA 0.390 4.737 4.350 -0.004 0.000 0.287 470 T C 0.786 175.469 174.700 -0.027 0.000 1.008 470 T CA 0.050 62.134 62.100 -0.027 0.000 1.067 470 T CB 1.170 70.021 68.868 -0.029 0.000 0.996 470 T HN -0.001 nan 8.240 nan 0.000 0.513 471 V N 2.370 122.270 119.914 -0.022 0.000 3.621 471 V HA 0.189 4.307 4.120 -0.004 0.000 0.263 471 V C 0.897 176.979 176.094 -0.020 0.000 1.272 471 V CA 0.069 62.357 62.300 -0.021 0.000 1.080 471 V CB 0.328 32.141 31.823 -0.016 0.000 0.816 471 V HN 0.840 nan 8.190 nan 0.000 0.451 472 D N 2.238 122.626 120.400 -0.019 0.000 2.346 472 D HA 0.059 4.697 4.640 -0.004 0.000 0.260 472 D C -1.176 175.110 176.300 -0.023 0.000 1.252 472 D CA -1.635 52.355 54.000 -0.016 0.000 0.895 472 D CB 1.869 42.662 40.800 -0.011 0.000 1.097 472 D HN 0.164 nan 8.370 nan 0.000 0.489 473 P HA -0.144 nan 4.420 nan 0.000 0.218 473 P C 1.727 179.007 177.300 -0.034 0.000 1.148 473 P CA 0.847 63.929 63.100 -0.030 0.000 0.822 473 P CB 0.488 32.176 31.700 -0.020 0.000 0.784 474 I N -0.527 120.033 120.570 -0.017 0.000 2.406 474 I HA -0.098 4.070 4.170 -0.004 0.000 0.249 474 I C 2.759 178.867 176.117 -0.016 0.000 1.122 474 I CA 0.968 62.264 61.300 -0.007 0.000 1.431 474 I CB -0.554 37.454 38.000 0.013 0.000 1.087 474 I HN -0.101 nan 8.210 nan 0.000 0.424 475 E N 1.336 121.525 120.200 -0.017 0.000 2.047 475 E HA -0.248 4.100 4.350 -0.004 0.000 0.191 475 E C 2.229 178.802 176.600 -0.046 0.000 0.987 475 E CA 1.231 57.619 56.400 -0.020 0.000 0.799 475 E CB -0.117 29.573 29.700 -0.016 0.000 0.752 475 E HN 0.356 nan 8.360 nan 0.000 0.449 476 R N 1.302 121.767 120.500 -0.058 0.000 2.105 476 R HA -0.163 4.175 4.340 -0.004 0.000 0.239 476 R C 2.294 178.509 176.300 -0.141 0.000 1.135 476 R CA 2.145 58.194 56.100 -0.085 0.000 0.967 476 R CB -0.194 30.061 30.300 -0.075 0.000 0.861 476 R HN -0.051 nan 8.270 nan 0.000 0.442 477 K N -0.024 120.276 120.400 -0.165 0.000 2.103 477 K HA -0.119 4.199 4.320 -0.004 0.000 0.204 477 K C 2.007 178.367 176.600 -0.400 0.000 1.052 477 K CA 1.184 57.281 56.287 -0.318 0.000 0.945 477 K CB -0.111 32.243 32.500 -0.242 0.000 0.722 477 K HN 0.251 nan 8.250 nan 0.000 0.443 478 L N 1.291 122.432 121.223 -0.137 0.000 2.027 478 L HA -0.074 4.264 4.340 -0.004 0.000 0.206 478 L C 1.849 178.713 176.870 -0.010 0.000 1.074 478 L CA 1.497 56.343 54.840 0.011 0.000 0.745 478 L CB -0.322 41.767 42.059 0.049 0.000 0.898 478 L HN 0.184 nan 8.230 nan 0.000 0.433 479 L N -0.297 120.896 121.223 -0.050 0.000 2.191 479 L HA -0.201 4.136 4.340 -0.004 0.000 0.212 479 L C 2.196 179.028 176.870 -0.063 0.000 1.103 479 L CA 1.403 56.218 54.840 -0.042 0.000 0.769 479 L CB -0.764 41.267 42.059 -0.048 0.000 0.908 479 L HN 0.417 nan 8.230 nan 0.000 0.438 480 D N -0.501 119.817 120.400 -0.137 0.000 2.103 480 D HA -0.201 4.436 4.640 -0.004 0.000 0.199 480 D C 2.149 178.408 176.300 -0.069 0.000 0.978 480 D CA 1.384 55.292 54.000 -0.153 0.000 0.829 480 D CB -0.120 40.520 40.800 -0.266 0.000 0.981 480 D HN 0.298 nan 8.370 nan 0.000 0.464 481 Y N 0.278 120.548 120.300 -0.050 0.000 2.128 481 Y HA -0.210 4.338 4.550 -0.004 0.000 0.284 481 Y C 2.739 178.607 175.900 -0.053 0.000 1.154 481 Y CA 1.198 59.266 58.100 -0.053 0.000 1.149 481 Y CB -0.192 38.239 38.460 -0.048 0.000 0.976 481 Y HN -0.067 nan 8.280 nan 0.000 0.505 482 R N 0.980 121.554 120.500 0.123 0.000 2.105 482 R HA -0.260 4.078 4.340 -0.004 0.000 0.239 482 R C 2.176 178.480 176.300 0.006 0.000 1.135 482 R CA 2.028 58.154 56.100 0.044 0.000 0.967 482 R CB -0.151 30.164 30.300 0.025 0.000 0.861 482 R HN 0.460 nan 8.270 nan 0.000 0.442 483 Q N -0.272 119.524 119.800 -0.006 0.000 2.245 483 Q HA -0.057 4.281 4.340 -0.004 0.000 0.201 483 Q C 1.645 177.629 176.000 -0.028 0.000 0.955 483 Q CA 1.187 56.972 55.803 -0.029 0.000 0.870 483 Q CB -0.158 28.555 28.738 -0.042 0.000 0.945 483 Q HN 0.266 nan 8.270 nan 0.000 0.461 484 R N 0.273 120.771 120.500 -0.003 0.000 2.148 484 R HA 0.150 4.488 4.340 -0.004 0.000 0.223 484 R C 2.182 178.475 176.300 -0.013 0.000 1.088 484 R CA 1.003 57.102 56.100 -0.001 0.000 0.985 484 R CB -0.318 30.002 30.300 0.033 0.000 0.880 484 R HN 0.431 nan 8.270 nan 0.000 0.451 485 A N 1.157 123.969 122.820 -0.014 0.000 1.929 485 A HA -0.071 4.247 4.320 -0.004 0.000 0.216 485 A C 2.067 179.609 177.584 -0.070 0.000 1.176 485 A CA 0.924 52.938 52.037 -0.039 0.000 0.628 485 A CB -0.290 18.686 19.000 -0.039 0.000 0.816 485 A HN 0.139 nan 8.150 nan 0.000 0.444 486 I N -0.447 120.078 120.570 -0.076 0.000 2.252 486 I HA -0.237 3.931 4.170 -0.004 0.000 0.245 486 I C 2.514 178.563 176.117 -0.113 0.000 1.102 486 I CA 1.692 62.923 61.300 -0.116 0.000 1.385 486 I CB -0.279 37.656 38.000 -0.108 0.000 1.064 486 I HN 0.388 nan 8.210 nan 0.000 0.414 487 K N 1.792 122.144 120.400 -0.080 0.000 2.032 487 K HA -0.198 4.119 4.320 -0.004 0.000 0.209 487 K C 2.135 178.705 176.600 -0.051 0.000 1.048 487 K CA 1.636 57.882 56.287 -0.068 0.000 0.927 487 K CB -0.111 32.361 32.500 -0.048 0.000 0.712 487 K HN 0.245 nan 8.250 nan 0.000 0.441 488 I N 0.961 121.506 120.570 -0.042 0.000 2.179 488 I HA -0.288 3.880 4.170 -0.004 0.000 0.242 488 I C 2.414 178.513 176.117 -0.031 0.000 1.088 488 I CA 0.691 61.976 61.300 -0.025 0.000 1.357 488 I CB -0.265 37.721 38.000 -0.023 0.000 1.051 488 I HN 0.234 nan 8.210 nan 0.000 0.409 489 L N 1.188 122.370 121.223 -0.069 0.000 2.017 489 L HA -0.126 4.212 4.340 -0.004 0.000 0.208 489 L C 2.549 179.419 176.870 -0.000 0.000 1.073 489 L CA 2.167 56.959 54.840 -0.080 0.000 0.745 489 L CB -0.826 41.110 42.059 -0.205 0.000 0.894 489 L HN 0.184 nan 8.230 nan 0.000 0.432 490 A N -0.620 122.144 122.820 -0.094 0.000 1.933 490 A HA -0.190 4.128 4.320 -0.004 0.000 0.218 490 A C 1.939 179.510 177.584 -0.021 0.000 1.175 490 A CA 1.740 53.680 52.037 -0.162 0.000 0.628 490 A CB -0.744 18.110 19.000 -0.245 0.000 0.814 490 A HN 0.602 nan 8.150 nan 0.000 0.444 491 N N 0.007 118.719 118.700 0.019 0.000 2.515 491 N HA 0.004 4.741 4.740 -0.004 0.000 0.185 491 N C 1.353 176.949 175.510 0.143 0.000 1.109 491 N CA 0.966 54.065 53.050 0.081 0.000 0.903 491 N CB -0.046 38.478 38.487 0.061 0.000 0.969 491 N HN 0.405 nan 8.380 nan 0.000 0.450 492 S N -0.328 115.454 115.700 0.136 0.000 2.478 492 S HA 0.068 4.535 4.470 -0.004 0.000 0.222 492 S C 1.248 175.924 174.600 0.127 0.000 1.008 492 S CA -0.108 58.155 58.200 0.105 0.000 0.928 492 S CB -0.028 63.181 63.200 0.016 0.000 0.781 492 S HN 0.292 nan 8.310 nan 0.000 0.518 493 Y N 0.884 121.148 120.300 -0.059 0.000 2.081 493 Y HA -0.246 4.301 4.550 -0.004 0.000 0.280 493 Y C 2.274 178.125 175.900 -0.081 0.000 1.163 493 Y CA 1.397 59.419 58.100 -0.130 0.000 1.135 493 Y CB -1.078 37.263 38.460 -0.198 0.000 0.970 493 Y HN 0.360 nan 8.280 nan 0.000 0.498 494 Y N 0.244 120.585 120.300 0.068 0.000 2.053 494 Y HA -0.254 4.294 4.550 -0.004 0.000 0.277 494 Y C 2.540 178.475 175.900 0.057 0.000 1.159 494 Y CA 1.776 59.896 58.100 0.035 0.000 1.125 494 Y CB -0.996 37.462 38.460 -0.004 0.000 0.969 494 Y HN 0.059 nan 8.280 nan 0.000 0.492 495 G N -1.408 107.337 108.800 -0.091 0.000 2.432 495 G HA2 -0.358 3.599 3.960 -0.004 0.000 0.219 495 G HA3 -0.358 3.599 3.960 -0.004 0.000 0.219 495 G C 1.612 176.508 174.900 -0.008 0.000 1.135 495 G CA 0.917 45.919 45.100 -0.163 0.000 0.767 495 G HN 0.616 nan 8.290 nan 0.000 0.550 496 Y N 0.313 120.565 120.300 -0.081 0.000 2.224 496 Y HA -0.154 4.393 4.550 -0.004 0.000 0.289 496 Y C 2.478 178.471 175.900 0.155 0.000 1.146 496 Y CA 1.420 59.519 58.100 -0.002 0.000 1.182 496 Y CB -0.319 38.044 38.460 -0.161 0.000 0.983 496 Y HN 0.347 nan 8.280 nan 0.000 0.524 497 Y N -0.903 119.437 120.300 0.066 0.000 2.207 497 Y HA -0.251 4.296 4.550 -0.004 0.000 0.287 497 Y C 2.331 178.107 175.900 -0.207 0.000 1.156 497 Y CA 0.373 58.437 58.100 -0.060 0.000 1.182 497 Y CB -0.168 38.285 38.460 -0.011 0.000 0.979 497 Y HN 0.255 nan 8.280 nan 0.000 0.521 498 A N -1.464 121.373 122.820 0.027 0.000 2.345 498 A HA 0.003 4.320 4.320 -0.004 0.000 0.225 498 A C -0.287 177.431 177.584 0.224 0.000 1.243 498 A CA -0.267 51.795 52.037 0.042 0.000 0.875 498 A CB -0.714 18.253 19.000 -0.055 0.000 0.929 498 A HN 0.390 nan 8.150 nan 0.000 0.502 499 Y N 1.134 121.458 120.300 0.041 0.000 2.539 499 Y HA 0.420 4.967 4.550 -0.004 0.000 0.352 499 Y C 1.268 177.179 175.900 0.019 0.000 1.004 499 Y CA -1.157 56.941 58.100 -0.004 0.000 1.278 499 Y CB 0.298 38.702 38.460 -0.094 0.000 1.136 499 Y HN 0.209 nan 8.280 nan 0.000 0.528 500 A N 4.561 127.211 122.820 -0.283 0.000 1.958 500 A HA -0.313 4.005 4.320 -0.004 0.000 0.221 500 A C 1.925 179.084 177.584 -0.707 0.000 1.178 500 A CA 2.210 53.940 52.037 -0.511 0.000 0.642 500 A CB -0.611 18.184 19.000 -0.340 0.000 0.816 500 A HN 0.913 nan 8.150 nan 0.000 0.453 501 N N -0.687 117.362 118.700 -1.085 0.000 2.322 501 N HA 0.306 5.044 4.740 -0.004 0.000 0.194 501 N C 0.244 175.394 175.510 -0.600 0.000 1.126 501 N CA 0.141 52.713 53.050 -0.797 0.000 0.845 501 N CB -0.127 37.952 38.487 -0.679 0.000 0.976 501 N HN 0.477 nan 8.380 nan 0.000 0.475 502 A N 0.660 123.131 122.820 -0.583 0.000 2.401 502 A HA 0.200 4.518 4.320 -0.004 0.000 0.259 502 A C 1.047 178.579 177.584 -0.088 0.000 1.103 502 A CA -0.384 51.520 52.037 -0.221 0.000 0.789 502 A CB 0.537 19.240 19.000 -0.495 0.000 1.035 502 A HN 0.395 nan 8.150 nan 0.000 0.491 503 R N 1.724 122.256 120.500 0.053 0.000 2.062 503 R HA -0.067 4.270 4.340 -0.004 0.000 0.229 503 R C 0.311 176.580 176.300 -0.052 0.000 1.128 503 R CA 1.249 57.312 56.100 -0.063 0.000 0.960 503 R CB 0.040 30.233 30.300 -0.179 0.000 0.855 503 R HN 0.877 nan 8.270 nan 0.000 0.432 504 W N 1.470 122.930 121.300 0.267 0.000 3.040 504 W HA 0.118 4.776 4.660 -0.004 0.000 0.444 504 W C -0.245 176.428 176.519 0.257 0.000 0.793 504 W CA -1.102 56.433 57.345 0.316 0.000 2.104 504 W CB -0.680 29.086 29.460 0.511 0.000 1.060 504 W HN 0.068 nan 8.180 nan 0.000 0.842 505 Y N 0.839 121.199 120.300 0.100 0.000 2.683 505 Y HA 0.042 4.590 4.550 -0.004 0.000 0.340 505 Y C 0.207 176.140 175.900 0.055 0.000 1.245 505 Y CA 0.698 58.808 58.100 0.017 0.000 1.485 505 Y CB 0.760 39.172 38.460 -0.081 0.000 1.328 505 Y HN 0.043 nan 8.280 nan 0.000 0.603 506 C N 8.727 127.653 119.300 -0.624 0.000 3.212 506 C HA 0.275 4.732 4.460 -0.004 0.000 0.367 506 C C 1.018 175.620 174.990 -0.647 0.000 0.979 506 C CA -0.764 57.937 59.018 -0.528 0.000 1.283 506 C CB -0.882 26.614 27.740 -0.406 0.000 1.644 506 C HN 1.149 nan 8.230 nan 0.000 0.575 507 R N 1.693 121.753 120.500 -0.733 0.000 2.120 507 R HA -0.119 4.219 4.340 -0.004 0.000 0.234 507 R C 1.432 177.602 176.300 -0.217 0.000 1.123 507 R CA 2.474 58.328 56.100 -0.410 0.000 0.975 507 R CB 0.161 30.353 30.300 -0.180 0.000 0.866 507 R HN 0.801 nan 8.270 nan 0.000 0.446 508 E N 0.037 120.078 120.200 -0.264 0.000 2.110 508 E HA -0.161 4.186 4.350 -0.004 0.000 0.193 508 E C 2.069 178.608 176.600 -0.102 0.000 0.988 508 E CA 1.695 57.881 56.400 -0.356 0.000 0.804 508 E CB -0.272 28.957 29.700 -0.786 0.000 0.745 508 E HN 0.385 nan 8.360 nan 0.000 0.458 509 C N 0.555 119.780 119.300 -0.126 0.000 2.453 509 C HA -0.022 4.435 4.460 -0.004 0.000 0.277 509 C C 2.826 177.818 174.990 0.004 0.000 1.262 509 C CA 0.671 59.631 59.018 -0.096 0.000 1.718 509 C CB -1.107 26.255 27.740 -0.630 0.000 2.031 509 C HN 0.530 nan 8.230 nan 0.000 0.480 510 A N 0.324 123.127 122.820 -0.029 0.000 1.908 510 A HA -0.250 4.068 4.320 -0.004 0.000 0.218 510 A C 2.128 179.807 177.584 0.159 0.000 1.181 510 A CA 2.004 54.102 52.037 0.103 0.000 0.627 510 A CB -0.687 18.289 19.000 -0.040 0.000 0.818 510 A HN 0.717 nan 8.150 nan 0.000 0.445 511 E N -0.334 119.933 120.200 0.111 0.000 2.106 511 E HA -0.113 4.235 4.350 -0.004 0.000 0.192 511 E C 2.084 178.791 176.600 0.179 0.000 0.984 511 E CA 1.161 57.647 56.400 0.144 0.000 0.806 511 E CB -0.015 29.770 29.700 0.140 0.000 0.750 511 E HN 0.581 nan 8.360 nan 0.000 0.458 512 S N -0.247 115.590 115.700 0.227 0.000 2.387 512 S HA -0.091 4.377 4.470 -0.004 0.000 0.226 512 S C 1.979 176.758 174.600 0.299 0.000 1.026 512 S CA 0.755 59.085 58.200 0.216 0.000 0.972 512 S CB 0.069 63.501 63.200 0.388 0.000 0.814 512 S HN 0.120 nan 8.310 nan 0.000 0.477 513 V N 1.905 122.024 119.914 0.342 0.000 2.343 513 V HA -0.167 3.951 4.120 -0.004 0.000 0.247 513 V C 2.490 178.780 176.094 0.327 0.000 1.051 513 V CA 2.004 64.534 62.300 0.382 0.000 1.036 513 V CB -1.272 30.751 31.823 0.335 0.000 0.654 513 V HN 0.496 nan 8.190 nan 0.000 0.451 514 T N 0.466 115.178 114.554 0.264 0.000 2.746 514 T HA -0.154 4.193 4.350 -0.004 0.000 0.267 514 T C 2.038 176.879 174.700 0.236 0.000 1.039 514 T CA 1.645 63.889 62.100 0.241 0.000 1.142 514 T CB -0.387 68.620 68.868 0.233 0.000 0.866 514 T HN 0.570 nan 8.240 nan 0.000 0.444 515 A N 0.532 123.449 122.820 0.162 0.000 1.930 515 A HA -0.047 4.271 4.320 -0.004 0.000 0.217 515 A C 2.160 179.793 177.584 0.082 0.000 1.175 515 A CA 0.811 52.883 52.037 0.059 0.000 0.627 515 A CB -0.770 18.186 19.000 -0.074 0.000 0.815 515 A HN 0.562 nan 8.150 nan 0.000 0.443 516 W N 0.195 121.565 121.300 0.116 0.000 2.388 516 W HA -0.042 4.616 4.660 -0.004 0.000 0.294 516 W C 2.435 179.108 176.519 0.257 0.000 1.212 516 W CA 1.077 58.504 57.345 0.138 0.000 1.271 516 W CB -1.055 28.517 29.460 0.187 0.000 1.126 516 W HN 0.433 nan 8.180 nan 0.000 0.535 517 G N 0.271 109.350 108.800 0.465 0.000 2.440 517 G HA2 -0.296 3.662 3.960 -0.004 0.000 0.218 517 G HA3 -0.296 3.662 3.960 -0.004 0.000 0.218 517 G C 1.713 176.721 174.900 0.179 0.000 1.154 517 G CA 1.099 46.370 45.100 0.286 0.000 0.767 517 G HN 0.180 nan 8.290 nan 0.000 0.552 518 R N 0.290 120.893 120.500 0.172 0.000 2.081 518 R HA -0.107 4.231 4.340 -0.004 0.000 0.235 518 R C 2.554 178.890 176.300 0.059 0.000 1.131 518 R CA 1.889 58.048 56.100 0.097 0.000 0.960 518 R CB -0.433 29.923 30.300 0.093 0.000 0.856 518 R HN 0.540 nan 8.270 nan 0.000 0.436 519 Q N -0.630 119.201 119.800 0.053 0.000 2.119 519 Q HA -0.197 4.140 4.340 -0.004 0.000 0.201 519 Q C 1.572 177.531 176.000 -0.067 0.000 0.972 519 Q CA 1.606 57.386 55.803 -0.039 0.000 0.847 519 Q CB -0.140 28.532 28.738 -0.111 0.000 0.903 519 Q HN 0.465 nan 8.270 nan 0.000 0.433 520 Y N 0.197 120.527 120.300 0.050 0.000 2.133 520 Y HA -0.213 4.334 4.550 -0.004 0.000 0.287 520 Y C 2.264 178.135 175.900 -0.050 0.000 1.134 520 Y CA 0.889 58.990 58.100 0.001 0.000 1.133 520 Y CB -0.030 38.409 38.460 -0.036 0.000 0.987 520 Y HN 0.175 nan 8.280 nan 0.000 0.502 521 I N 0.426 121.029 120.570 0.055 0.000 2.264 521 I HA -0.254 3.913 4.170 -0.004 0.000 0.248 521 I C 2.021 178.143 176.117 0.009 0.000 1.111 521 I CA 1.524 62.802 61.300 -0.036 0.000 1.382 521 I CB -1.243 36.651 38.000 -0.177 0.000 1.060 521 I HN 0.401 nan 8.210 nan 0.000 0.418 522 E N 0.308 120.505 120.200 -0.004 0.000 2.150 522 E HA -0.188 4.160 4.350 -0.004 0.000 0.193 522 E C 2.168 178.759 176.600 -0.016 0.000 0.985 522 E CA 1.822 58.204 56.400 -0.030 0.000 0.814 522 E CB -0.025 29.658 29.700 -0.028 0.000 0.752 522 E HN 0.616 nan 8.360 nan 0.000 0.466 523 T N -1.785 112.777 114.554 0.014 0.000 2.942 523 T HA -0.082 4.265 4.350 -0.004 0.000 0.265 523 T C 2.107 176.857 174.700 0.084 0.000 1.062 523 T CA 1.459 63.581 62.100 0.036 0.000 1.139 523 T CB -0.271 68.618 68.868 0.035 0.000 0.883 523 T HN -0.084 nan 8.240 nan 0.000 0.468 524 T N 1.184 115.805 114.554 0.112 0.000 2.759 524 T HA 0.051 4.398 4.350 -0.004 0.000 0.269 524 T C 1.879 176.665 174.700 0.144 0.000 1.042 524 T CA 1.526 63.755 62.100 0.215 0.000 1.140 524 T CB -0.431 68.580 68.868 0.239 0.000 0.864 524 T HN 0.441 nan 8.240 nan 0.000 0.455 525 M N -0.077 119.485 119.600 -0.062 0.000 2.287 525 M HA 0.101 4.579 4.480 -0.004 0.000 0.266 525 M C 2.399 178.576 176.300 -0.205 0.000 1.079 525 M CA 0.953 56.053 55.300 -0.333 0.000 1.146 525 M CB -0.163 32.160 32.600 -0.461 0.000 1.374 525 M HN -0.024 nan 8.290 nan 0.000 0.435 526 R N 0.756 121.203 120.500 -0.089 0.000 2.280 526 R HA -0.090 4.248 4.340 -0.004 0.000 0.207 526 R C 1.249 177.564 176.300 0.025 0.000 1.043 526 R CA 1.107 57.183 56.100 -0.040 0.000 1.006 526 R CB 0.028 30.317 30.300 -0.019 0.000 0.885 526 R HN 0.396 nan 8.270 nan 0.000 0.467 527 E N 0.550 120.798 120.200 0.079 0.000 2.075 527 E HA -0.081 4.267 4.350 -0.004 0.000 0.190 527 E C 1.964 178.668 176.600 0.173 0.000 0.969 527 E CA 0.409 56.935 56.400 0.210 0.000 0.815 527 E CB -0.273 29.656 29.700 0.382 0.000 0.776 527 E HN 0.305 nan 8.360 nan 0.000 0.457 528 I N 1.487 121.973 120.570 -0.141 0.000 2.423 528 I HA -0.289 3.878 4.170 -0.004 0.000 0.254 528 I C 1.809 177.871 176.117 -0.092 0.000 1.151 528 I CA 1.409 62.337 61.300 -0.620 0.000 1.421 528 I CB 0.156 37.431 38.000 -1.208 0.000 1.079 528 I HN 0.104 nan 8.210 nan 0.000 0.431 529 E N 0.124 120.303 120.200 -0.035 0.000 2.102 529 E HA -0.146 4.201 4.350 -0.004 0.000 0.190 529 E C 1.827 178.481 176.600 0.090 0.000 0.971 529 E CA 0.842 57.269 56.400 0.046 0.000 0.821 529 E CB 0.038 29.723 29.700 -0.025 0.000 0.777 529 E HN 0.568 nan 8.360 nan 0.000 0.460 530 E N 0.563 120.815 120.200 0.087 0.000 2.371 530 E HA -0.048 4.299 4.350 -0.004 0.000 0.194 530 E C 1.285 177.935 176.600 0.083 0.000 1.012 530 E CA 0.591 57.036 56.400 0.076 0.000 0.860 530 E CB 0.227 29.965 29.700 0.064 0.000 0.811 530 E HN 0.080 nan 8.360 nan 0.000 0.502 531 K N -0.688 119.811 120.400 0.165 0.000 2.412 531 K HA 0.161 4.479 4.320 -0.004 0.000 0.202 531 K C 0.355 176.845 176.600 -0.184 0.000 1.102 531 K CA 0.035 56.337 56.287 0.026 0.000 1.027 531 K CB 0.720 33.261 32.500 0.068 0.000 0.931 531 K HN -0.005 nan 8.250 nan 0.000 0.557 532 F N 0.111 120.107 119.950 0.077 0.000 2.798 532 F HA 0.267 4.791 4.527 -0.006 0.000 0.328 532 F C 1.147 177.040 175.800 0.155 0.000 1.098 532 F CA -0.184 57.915 58.000 0.164 0.000 1.172 532 F CB 1.183 40.366 39.000 0.304 0.000 1.072 532 F HN 0.099 nan 8.300 nan 0.000 0.555 533 G N 0.657 109.585 108.800 0.213 0.000 2.168 533 G HA2 -0.338 3.619 3.960 -0.004 0.000 0.257 533 G HA3 -0.338 3.619 3.960 -0.004 0.000 0.257 533 G C 0.207 175.153 174.900 0.077 0.000 0.997 533 G CA -0.045 45.112 45.100 0.096 0.000 0.708 533 G HN 0.208 nan 8.290 nan 0.000 0.520 534 F N 0.027 119.994 119.950 0.028 0.000 2.378 534 F HA 0.597 5.121 4.527 -0.006 0.000 0.319 534 F C 0.910 176.671 175.800 -0.065 0.000 1.155 534 F CA 0.216 58.207 58.000 -0.015 0.000 1.157 534 F CB 1.048 40.004 39.000 -0.073 0.000 1.252 534 F HN 0.062 nan 8.300 nan 0.000 0.550 535 K N 1.280 121.756 120.400 0.125 0.000 2.463 535 K HA 0.546 4.864 4.320 -0.004 0.000 0.255 535 K C -1.871 174.648 176.600 -0.135 0.000 0.942 535 K CA -0.586 55.678 56.287 -0.038 0.000 0.814 535 K CB 1.401 33.855 32.500 -0.077 0.000 1.122 535 K HN 0.414 nan 8.250 nan 0.000 0.425 536 V N 6.716 126.500 119.914 -0.217 0.000 2.508 536 V HA 0.079 4.196 4.120 -0.004 0.000 0.281 536 V C 1.070 176.961 176.094 -0.339 0.000 1.041 536 V CA -0.090 62.026 62.300 -0.306 0.000 1.016 536 V CB 0.851 32.408 31.823 -0.443 0.000 0.984 536 V HN 0.840 nan 8.190 nan 0.000 0.478 537 L N 4.458 125.445 121.223 -0.394 0.000 2.470 537 L HA 0.357 4.695 4.340 -0.004 0.000 0.219 537 L C 0.146 176.722 176.870 -0.490 0.000 1.071 537 L CA 0.452 54.952 54.840 -0.567 0.000 0.850 537 L CB 0.185 41.726 42.059 -0.863 0.000 1.040 537 L HN 0.671 nan 8.230 nan 0.000 0.475 538 Y N 0.131 120.124 120.300 -0.512 0.000 2.474 538 Y HA 0.638 5.186 4.550 -0.004 0.000 0.326 538 Y C -1.673 174.196 175.900 -0.052 0.000 1.160 538 Y CA -0.978 56.919 58.100 -0.338 0.000 1.056 538 Y CB 1.377 39.466 38.460 -0.618 0.000 1.330 538 Y HN -0.162 nan 8.280 nan 0.000 0.447 539 A N 4.605 127.049 122.820 -0.627 0.000 2.488 539 A HA 0.727 5.045 4.320 -0.004 0.000 0.298 539 A C -1.761 175.584 177.584 -0.397 0.000 1.044 539 A CA -0.182 51.700 52.037 -0.258 0.000 0.693 539 A CB 1.421 20.368 19.000 -0.089 0.000 1.272 539 A HN 0.831 nan 8.150 nan 0.000 0.402 540 D N -0.589 119.778 120.400 -0.054 0.000 2.867 540 D HA 0.467 5.104 4.640 -0.004 0.000 0.308 540 D C 0.823 177.258 176.300 0.226 0.000 1.202 540 D CA 0.445 54.481 54.000 0.059 0.000 1.035 540 D CB 0.026 40.935 40.800 0.181 0.000 1.427 540 D HN 0.430 nan 8.370 nan 0.000 0.570 541 T N -3.521 111.181 114.554 0.247 0.000 3.160 541 T HA 0.054 4.402 4.350 -0.004 0.000 0.257 541 T C 0.292 175.170 174.700 0.296 0.000 1.147 541 T CA 0.705 62.998 62.100 0.322 0.000 1.064 541 T CB -0.261 68.801 68.868 0.324 0.000 0.949 541 T HN 0.297 nan 8.240 nan 0.000 0.526 542 D N 0.898 121.338 120.400 0.067 0.000 2.379 542 D HA 0.333 4.970 4.640 -0.004 0.000 0.218 542 D C 1.153 176.843 176.300 -1.018 0.000 1.006 542 D CA 0.804 54.675 54.000 -0.214 0.000 0.893 542 D CB 0.880 41.673 40.800 -0.011 0.000 1.019 542 D HN 0.613 nan 8.370 nan 0.000 0.503 543 G N 0.193 108.393 108.800 -1.001 0.000 2.342 543 G HA2 0.407 4.364 3.960 -0.004 0.000 0.297 543 G HA3 0.407 4.364 3.960 -0.004 0.000 0.297 543 G C -1.934 172.652 174.900 -0.523 0.000 1.313 543 G CA -0.813 43.413 45.100 -1.457 0.000 0.830 543 G HN 0.043 nan 8.290 nan 0.000 0.506 544 F N -1.589 118.004 119.950 -0.594 0.000 2.599 544 F HA 0.894 5.418 4.527 -0.005 0.000 0.311 544 F C -1.617 173.994 175.800 -0.316 0.000 1.076 544 F CA -2.584 55.271 58.000 -0.242 0.000 0.937 544 F CB 1.249 40.179 39.000 -0.118 0.000 1.282 544 F HN 0.373 nan 8.300 nan 0.000 0.460 545 F N 1.706 121.810 119.950 0.258 0.000 2.422 545 F HA 0.849 5.374 4.527 -0.004 0.000 0.333 545 F C 0.335 176.155 175.800 0.035 0.000 1.095 545 F CA -0.489 57.567 58.000 0.093 0.000 1.038 545 F CB 1.845 40.735 39.000 -0.183 0.000 1.156 545 F HN 0.954 nan 8.300 nan 0.000 0.483 546 A N 1.475 124.457 122.820 0.271 0.000 2.609 546 A HA 0.823 5.141 4.320 -0.004 0.000 0.291 546 A C -0.933 176.851 177.584 0.333 0.000 1.096 546 A CA -0.588 51.569 52.037 0.200 0.000 0.684 546 A CB 2.035 21.145 19.000 0.184 0.000 1.282 546 A HN 0.657 nan 8.150 nan 0.000 0.412 547 T N -0.390 114.357 114.554 0.322 0.000 2.762 547 T HA 0.627 4.974 4.350 -0.004 0.000 0.301 547 T C -1.716 173.003 174.700 0.032 0.000 1.299 547 T CA -0.364 61.894 62.100 0.263 0.000 1.005 547 T CB 0.874 69.867 68.868 0.208 0.000 1.377 547 T HN 0.624 nan 8.240 nan 0.000 0.504 548 I N 4.067 124.541 120.570 -0.159 0.000 2.371 548 I HA 0.335 4.502 4.170 -0.004 0.000 0.282 548 I C -2.053 174.061 176.117 -0.005 0.000 1.031 548 I CA -2.290 58.859 61.300 -0.253 0.000 1.180 548 I CB 1.915 39.655 38.000 -0.433 0.000 1.336 548 I HN 0.440 nan 8.210 nan 0.000 0.467 549 P HA -0.029 nan 4.420 nan 0.000 0.258 549 P C 0.573 177.932 177.300 0.097 0.000 1.187 549 P CA 0.620 63.828 63.100 0.181 0.000 0.767 549 P CB 0.487 32.325 31.700 0.230 0.000 0.770 550 G N 2.103 110.962 108.800 0.098 0.000 2.368 550 G HA2 0.082 4.039 3.960 -0.004 0.000 0.290 550 G HA3 0.082 4.039 3.960 -0.004 0.000 0.290 550 G C -0.041 174.885 174.900 0.044 0.000 1.098 550 G CA -0.083 45.053 45.100 0.060 0.000 1.073 550 G HN 0.889 nan 8.290 nan 0.000 0.511 551 A N 0.202 123.054 122.820 0.054 0.000 2.520 551 A HA 0.782 5.099 4.320 -0.004 0.000 0.298 551 A C -0.081 177.544 177.584 0.067 0.000 1.051 551 A CA 0.010 52.070 52.037 0.038 0.000 0.690 551 A CB 1.100 20.100 19.000 -0.000 0.000 1.281 551 A HN 1.249 nan 8.150 nan 0.000 0.402 552 D N 1.260 121.692 120.400 0.054 0.000 2.400 552 D HA 0.376 5.013 4.640 -0.004 0.000 0.238 552 D C 1.248 177.599 176.300 0.084 0.000 1.157 552 D CA 0.201 54.239 54.000 0.064 0.000 0.889 552 D CB 0.910 41.732 40.800 0.036 0.000 1.199 552 D HN 0.651 nan 8.370 nan 0.000 0.436 553 A N 1.400 124.277 122.820 0.095 0.000 1.948 553 A HA -0.253 4.065 4.320 -0.004 0.000 0.220 553 A C 1.976 179.520 177.584 -0.067 0.000 1.177 553 A CA 1.312 53.388 52.037 0.065 0.000 0.636 553 A CB -0.639 18.353 19.000 -0.012 0.000 0.815 553 A HN 0.649 nan 8.150 nan 0.000 0.449 554 E N -0.446 119.721 120.200 -0.054 0.000 2.106 554 E HA -0.097 4.250 4.350 -0.004 0.000 0.192 554 E C 2.087 178.689 176.600 0.004 0.000 0.984 554 E CA 1.582 57.949 56.400 -0.055 0.000 0.806 554 E CB -0.946 28.729 29.700 -0.041 0.000 0.750 554 E HN 0.607 nan 8.360 nan 0.000 0.458 555 T N 1.137 115.707 114.554 0.027 0.000 2.821 555 T HA -0.070 4.278 4.350 -0.004 0.000 0.267 555 T C 2.133 176.880 174.700 0.079 0.000 1.046 555 T CA 1.049 63.174 62.100 0.043 0.000 1.139 555 T CB -0.106 68.775 68.868 0.022 0.000 0.871 555 T HN -0.027 nan 8.240 nan 0.000 0.454 556 V N 1.364 121.341 119.914 0.104 0.000 2.323 556 V HA -0.132 3.986 4.120 -0.004 0.000 0.244 556 V C 2.431 178.736 176.094 0.352 0.000 1.041 556 V CA 1.453 63.868 62.300 0.192 0.000 1.025 556 V CB -0.452 31.546 31.823 0.291 0.000 0.656 556 V HN 0.442 nan 8.190 nan 0.000 0.451 557 K N 0.385 120.934 120.400 0.248 0.000 1.985 557 K HA -0.170 4.148 4.320 -0.004 0.000 0.210 557 K C 2.110 178.827 176.600 0.195 0.000 1.047 557 K CA 1.738 58.179 56.287 0.258 0.000 0.932 557 K CB -0.398 32.118 32.500 0.026 0.000 0.716 557 K HN 0.410 nan 8.250 nan 0.000 0.439 558 N N 1.158 119.925 118.700 0.112 0.000 2.104 558 N HA -0.183 4.555 4.740 -0.004 0.000 0.190 558 N C 1.674 177.301 175.510 0.195 0.000 1.024 558 N CA 1.192 54.301 53.050 0.098 0.000 0.853 558 N CB -0.100 38.425 38.487 0.063 0.000 1.008 558 N HN 0.206 nan 8.380 nan 0.000 0.424 559 K N 0.665 121.231 120.400 0.278 0.000 2.217 559 K HA 0.072 4.390 4.320 -0.004 0.000 0.202 559 K C 1.896 178.829 176.600 0.554 0.000 1.051 559 K CA 0.742 57.283 56.287 0.423 0.000 0.952 559 K CB 0.073 32.808 32.500 0.392 0.000 0.736 559 K HN 0.095 nan 8.250 nan 0.000 0.453 560 A N 1.456 124.605 122.820 0.549 0.000 1.872 560 A HA -0.132 4.186 4.320 -0.004 0.000 0.214 560 A C 1.765 179.512 177.584 0.271 0.000 1.187 560 A CA 1.307 53.567 52.037 0.372 0.000 0.614 560 A CB -0.242 19.028 19.000 0.450 0.000 0.826 560 A HN 0.208 nan 8.150 nan 0.000 0.442 561 K N -0.405 120.129 120.400 0.224 0.000 2.209 561 K HA -0.172 4.146 4.320 -0.004 0.000 0.204 561 K C 1.947 178.612 176.600 0.109 0.000 1.048 561 K CA 1.420 57.766 56.287 0.098 0.000 0.940 561 K CB -0.074 32.409 32.500 -0.029 0.000 0.729 561 K HN 0.705 nan 8.250 nan 0.000 0.451 562 E N 0.176 120.490 120.200 0.190 0.000 2.216 562 E HA -0.148 4.200 4.350 -0.004 0.000 0.192 562 E C 1.655 178.395 176.600 0.233 0.000 0.988 562 E CA 0.423 56.969 56.400 0.243 0.000 0.834 562 E CB 0.025 29.934 29.700 0.349 0.000 0.772 562 E HN 0.233 nan 8.360 nan 0.000 0.479 563 F N 1.172 121.063 119.950 -0.099 0.000 2.163 563 F HA -0.064 4.460 4.527 -0.005 0.000 0.297 563 F C 1.645 177.361 175.800 -0.141 0.000 1.094 563 F CA 1.029 58.727 58.000 -0.503 0.000 1.290 563 F CB -0.222 38.323 39.000 -0.757 0.000 1.017 563 F HN -0.035 nan 8.300 nan 0.000 0.483 564 L N 0.753 121.825 121.223 -0.251 0.000 1.932 564 L HA -0.315 4.022 4.340 -0.004 0.000 0.217 564 L C 2.116 178.833 176.870 -0.254 0.000 1.077 564 L CA 2.104 56.768 54.840 -0.293 0.000 0.765 564 L CB -1.347 40.658 42.059 -0.090 0.000 0.888 564 L HN 0.292 nan 8.230 nan 0.000 0.433 565 N N -0.792 117.839 118.700 -0.115 0.000 2.651 565 N HA -0.276 4.462 4.740 -0.004 0.000 0.193 565 N C 1.416 176.878 175.510 -0.080 0.000 1.149 565 N CA 1.195 54.190 53.050 -0.091 0.000 0.933 565 N CB -0.597 37.868 38.487 -0.038 0.000 0.974 565 N HN 0.525 nan 8.380 nan 0.000 0.448 566 Y N -0.094 120.093 120.300 -0.188 0.000 2.301 566 Y HA 0.274 4.821 4.550 -0.006 0.000 0.295 566 Y C 1.864 177.641 175.900 -0.206 0.000 1.119 566 Y CA 0.605 58.629 58.100 -0.127 0.000 1.162 566 Y CB -0.110 38.338 38.460 -0.019 0.000 1.046 566 Y HN 0.135 nan 8.280 nan 0.000 0.538 567 I N -0.256 119.900 120.570 -0.689 0.000 3.035 567 I HA -0.098 4.069 4.170 -0.004 0.000 0.271 567 I C 1.527 177.379 176.117 -0.442 0.000 1.190 567 I CA 0.750 61.633 61.300 -0.696 0.000 1.472 567 I CB -0.270 37.327 38.000 -0.673 0.000 1.116 567 I HN 0.298 nan 8.210 nan 0.000 0.443 568 N N 1.449 119.926 118.700 -0.372 0.000 2.094 568 N HA -0.167 4.570 4.740 -0.004 0.000 0.191 568 N C -1.112 174.263 175.510 -0.225 0.000 1.023 568 N CA 1.434 54.329 53.050 -0.258 0.000 0.857 568 N CB -0.678 37.682 38.487 -0.211 0.000 1.013 568 N HN 0.341 nan 8.380 nan 0.000 0.426 569 P HA -0.078 nan 4.420 nan 0.000 0.223 569 P C 0.829 178.013 177.300 -0.193 0.000 1.151 569 P CA 0.897 63.882 63.100 -0.191 0.000 0.787 569 P CB 0.132 31.723 31.700 -0.182 0.000 0.788 570 R N -0.718 119.634 120.500 -0.247 0.000 2.310 570 R HA 0.147 4.485 4.340 -0.004 0.000 0.202 570 R C 0.171 176.395 176.300 -0.127 0.000 0.933 570 R CA 0.045 56.023 56.100 -0.202 0.000 1.054 570 R CB -0.274 29.853 30.300 -0.288 0.000 0.985 570 R HN 0.205 nan 8.270 nan 0.000 0.489 571 L N 2.946 124.085 121.223 -0.139 0.000 2.307 571 L HA 0.410 4.748 4.340 -0.004 0.000 0.282 571 L C -1.908 174.881 176.870 -0.134 0.000 1.051 571 L CA -2.270 52.505 54.840 -0.107 0.000 0.804 571 L CB 1.530 43.501 42.059 -0.147 0.000 1.197 571 L HN 0.016 nan 8.230 nan 0.000 0.431 572 P HA 0.181 nan 4.420 nan 0.000 0.271 572 P C 0.275 177.424 177.300 -0.251 0.000 1.218 572 P CA 0.394 63.394 63.100 -0.167 0.000 0.780 572 P CB 1.190 32.816 31.700 -0.125 0.000 0.901 573 G N 2.159 110.824 108.800 -0.224 0.000 2.598 573 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.244 573 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.244 573 G C 0.171 174.949 174.900 -0.203 0.000 1.302 573 G CA 0.038 45.000 45.100 -0.230 0.000 0.903 573 G HN 0.439 nan 8.290 nan 0.000 0.575 574 L N 0.804 121.905 121.223 -0.202 0.000 2.611 574 L HA 0.403 4.740 4.340 -0.004 0.000 0.229 574 L C 1.489 178.247 176.870 -0.187 0.000 1.137 574 L CA 0.512 55.247 54.840 -0.176 0.000 0.901 574 L CB -0.393 41.570 42.059 -0.160 0.000 1.098 574 L HN 0.638 nan 8.230 nan 0.000 0.456 575 L N -1.010 120.076 121.223 -0.228 0.000 2.331 575 L HA 0.546 4.883 4.340 -0.004 0.000 0.278 575 L C -0.381 176.365 176.870 -0.207 0.000 1.106 575 L CA 0.070 54.769 54.840 -0.234 0.000 0.824 575 L CB 0.820 42.690 42.059 -0.314 0.000 1.142 575 L HN 0.113 nan 8.230 nan 0.000 0.443 576 E N 3.927 124.023 120.200 -0.174 0.000 2.446 576 E HA 0.570 4.917 4.350 -0.004 0.000 0.276 576 E C -1.427 175.095 176.600 -0.132 0.000 0.969 576 E CA -0.966 55.340 56.400 -0.157 0.000 0.800 576 E CB 2.601 32.215 29.700 -0.143 0.000 1.341 576 E HN 0.601 nan 8.360 nan 0.000 0.460 577 L N 1.186 122.330 121.223 -0.132 0.000 2.325 577 L HA 0.504 4.842 4.340 -0.004 0.000 0.278 577 L C -0.263 176.533 176.870 -0.124 0.000 1.023 577 L CA -0.449 54.318 54.840 -0.122 0.000 0.811 577 L CB 1.360 43.353 42.059 -0.111 0.000 1.249 577 L HN 0.433 nan 8.230 nan 0.000 0.431 578 E N 0.850 120.963 120.200 -0.145 0.000 2.266 578 E HA 0.199 4.547 4.350 -0.004 0.000 0.268 578 E C -1.602 174.949 176.600 -0.081 0.000 0.879 578 E CA -0.859 55.488 56.400 -0.089 0.000 0.762 578 E CB 2.692 32.345 29.700 -0.079 0.000 1.199 578 E HN 0.373 nan 8.360 nan 0.000 0.422 579 Y N 3.345 123.584 120.300 -0.102 0.000 2.674 579 Y HA -0.056 4.494 4.550 -0.001 0.000 0.354 579 Y C 1.238 177.118 175.900 -0.034 0.000 1.089 579 Y CA 0.580 58.645 58.100 -0.059 0.000 1.444 579 Y CB 0.283 38.735 38.460 -0.013 0.000 1.187 579 Y HN 0.583 nan 8.280 nan 0.000 0.523 580 E N 3.923 124.003 120.200 -0.201 0.000 2.190 580 E HA 0.175 4.523 4.350 -0.004 0.000 0.191 580 E C 0.371 176.959 176.600 -0.022 0.000 0.978 580 E CA 1.035 57.412 56.400 -0.039 0.000 0.839 580 E CB 0.239 29.985 29.700 0.076 0.000 0.787 580 E HN 0.881 nan 8.360 nan 0.000 0.473 581 G N -0.179 108.479 108.800 -0.237 0.000 2.325 581 G HA2 0.292 4.250 3.960 -0.004 0.000 0.297 581 G HA3 0.292 4.250 3.960 -0.004 0.000 0.297 581 G C -2.009 172.745 174.900 -0.242 0.000 1.448 581 G CA -0.604 44.379 45.100 -0.195 0.000 0.838 581 G HN 0.059 nan 8.290 nan 0.000 0.579 582 F N 0.507 120.205 119.950 -0.420 0.000 2.508 582 F HA 0.861 5.387 4.527 -0.002 0.000 0.325 582 F C -1.315 174.144 175.800 -0.569 0.000 1.090 582 F CA -1.138 56.724 58.000 -0.230 0.000 0.945 582 F CB 1.701 40.707 39.000 0.009 0.000 1.156 582 F HN 0.456 nan 8.300 nan 0.000 0.463 583 Y N 4.669 124.525 120.300 -0.741 0.000 2.442 583 Y HA 0.411 4.958 4.550 -0.003 0.000 0.344 583 Y C 0.785 176.319 175.900 -0.611 0.000 0.976 583 Y CA -1.107 56.727 58.100 -0.442 0.000 1.040 583 Y CB 1.580 39.915 38.460 -0.209 0.000 1.228 583 Y HN 0.605 nan 8.280 nan 0.000 0.451 584 R N 1.658 122.091 120.500 -0.112 0.000 2.073 584 R HA 0.092 4.430 4.340 -0.004 0.000 0.234 584 R C -0.236 176.080 176.300 0.027 0.000 1.134 584 R CA 1.760 57.869 56.100 0.015 0.000 0.952 584 R CB 0.186 30.549 30.300 0.104 0.000 0.850 584 R HN 0.799 nan 8.270 nan 0.000 0.433 585 R N -2.680 117.841 120.500 0.035 0.000 2.781 585 R HA 0.624 4.962 4.340 -0.004 0.000 0.269 585 R C -1.015 175.275 176.300 -0.017 0.000 1.025 585 R CA -0.548 55.587 56.100 0.059 0.000 0.914 585 R CB 2.148 32.494 30.300 0.077 0.000 1.236 585 R HN 0.307 nan 8.270 nan 0.000 0.465 586 G N 0.635 109.426 108.800 -0.014 0.000 2.461 586 G HA2 0.500 4.457 3.960 -0.004 0.000 0.293 586 G HA3 0.500 4.457 3.960 -0.004 0.000 0.293 586 G C -1.856 172.894 174.900 -0.250 0.000 1.528 586 G CA -0.820 44.080 45.100 -0.335 0.000 0.806 586 G HN 0.413 nan 8.290 nan 0.000 0.537 587 F N -1.142 118.416 119.950 -0.653 0.000 2.601 587 F HA 0.884 5.408 4.527 -0.004 0.000 0.309 587 F C -1.905 173.314 175.800 -0.969 0.000 1.089 587 F CA -2.511 55.211 58.000 -0.464 0.000 0.940 587 F CB 1.584 40.582 39.000 -0.003 0.000 1.273 587 F HN 0.337 nan 8.300 nan 0.000 0.450 588 F N 2.319 122.378 119.950 0.181 0.000 2.445 588 F HA 0.579 5.104 4.527 -0.004 0.000 0.348 588 F C 0.495 176.404 175.800 0.182 0.000 1.125 588 F CA -0.977 57.081 58.000 0.097 0.000 0.983 588 F CB 1.466 40.477 39.000 0.018 0.000 1.198 588 F HN 0.430 nan 8.300 nan 0.000 0.436 589 V N 0.615 120.699 119.914 0.282 0.000 2.239 589 V HA -0.011 4.106 4.120 -0.004 0.000 0.242 589 V C 0.966 177.186 176.094 0.210 0.000 1.038 589 V CA 1.819 64.243 62.300 0.206 0.000 1.002 589 V CB -0.157 31.770 31.823 0.174 0.000 0.641 589 V HN 0.829 nan 8.190 nan 0.000 0.449 590 T N -3.307 111.396 114.554 0.248 0.000 2.665 590 T HA 0.270 4.618 4.350 -0.004 0.000 0.303 590 T C 0.508 175.402 174.700 0.323 0.000 1.334 590 T CA -0.287 61.955 62.100 0.236 0.000 1.011 590 T CB 1.424 70.385 68.868 0.154 0.000 1.573 590 T HN 0.202 nan 8.240 nan 0.000 0.492 591 K N 0.439 120.978 120.400 0.231 0.000 2.113 591 K HA -0.259 4.059 4.320 -0.004 0.000 0.224 591 K C 0.740 177.581 176.600 0.403 0.000 0.975 591 K CA 2.371 58.794 56.287 0.227 0.000 0.973 591 K CB -0.256 32.334 32.500 0.150 0.000 0.867 591 K HN 0.413 nan 8.250 nan 0.000 0.470 592 K N 0.540 121.136 120.400 0.327 0.000 3.278 592 K HA 0.166 4.484 4.320 -0.004 0.000 0.200 592 K C -1.534 175.136 176.600 0.118 0.000 1.107 592 K CA -0.097 56.395 56.287 0.343 0.000 0.923 592 K CB 0.555 33.204 32.500 0.249 0.000 0.787 592 K HN -0.014 nan 8.250 nan 0.000 0.481 593 K N 1.483 121.965 120.400 0.136 0.000 2.578 593 K HA 0.313 4.631 4.320 -0.004 0.000 0.250 593 K C -1.438 175.144 176.600 -0.030 0.000 0.955 593 K CA -0.895 55.355 56.287 -0.062 0.000 0.825 593 K CB 1.410 33.926 32.500 0.027 0.000 1.151 593 K HN 0.130 nan 8.250 nan 0.000 0.432 594 Y N -0.767 119.382 120.300 -0.251 0.000 2.750 594 Y HA 0.773 5.320 4.550 -0.004 0.000 0.335 594 Y C -1.990 173.485 175.900 -0.709 0.000 1.252 594 Y CA -1.500 56.267 58.100 -0.555 0.000 1.064 594 Y CB 1.088 39.103 38.460 -0.742 0.000 1.321 594 Y HN 0.470 nan 8.280 nan 0.000 0.451 595 A N 1.024 123.322 122.820 -0.870 0.000 2.459 595 A HA 0.828 5.145 4.320 -0.004 0.000 0.296 595 A C -1.447 175.631 177.584 -0.844 0.000 1.039 595 A CA -0.202 51.344 52.037 -0.818 0.000 0.698 595 A CB 1.186 19.635 19.000 -0.918 0.000 1.261 595 A HN 1.899 nan 8.150 nan 0.000 0.405 596 V N -0.110 119.488 119.914 -0.526 0.000 3.130 596 V HA 0.893 5.010 4.120 -0.004 0.000 0.310 596 V C -0.570 175.423 176.094 -0.168 0.000 1.158 596 V CA -0.835 61.202 62.300 -0.438 0.000 1.029 596 V CB 1.857 33.270 31.823 -0.683 0.000 1.057 596 V HN 1.146 nan 8.190 nan 0.000 0.436 597 I N 2.150 122.719 120.570 -0.003 0.000 2.569 597 I HA 0.536 4.704 4.170 -0.004 0.000 0.290 597 I C -0.654 175.569 176.117 0.177 0.000 1.088 597 I CA -0.309 61.032 61.300 0.068 0.000 1.047 597 I CB 1.901 39.898 38.000 -0.005 0.000 1.237 597 I HN 1.108 nan 8.210 nan 0.000 0.421 598 D N 5.081 125.569 120.400 0.148 0.000 2.425 598 D HA 0.066 4.704 4.640 -0.004 0.000 0.274 598 D C 0.513 176.836 176.300 0.037 0.000 1.242 598 D CA -0.003 54.003 54.000 0.010 0.000 1.060 598 D CB 0.457 41.215 40.800 -0.071 0.000 1.112 598 D HN 0.557 nan 8.370 nan 0.000 0.561 599 E N -1.109 119.119 120.200 0.047 0.000 2.418 599 E HA -0.078 4.270 4.350 -0.004 0.000 0.197 599 E C 1.137 177.766 176.600 0.048 0.000 1.026 599 E CA 0.538 56.989 56.400 0.084 0.000 0.862 599 E CB 0.045 29.813 29.700 0.113 0.000 0.799 599 E HN 0.489 nan 8.360 nan 0.000 0.518 600 E N 0.383 120.600 120.200 0.028 0.000 2.479 600 E HA -0.029 4.319 4.350 -0.004 0.000 0.193 600 E C -0.602 176.006 176.600 0.013 0.000 1.049 600 E CA 0.070 56.481 56.400 0.018 0.000 0.870 600 E CB 0.343 30.049 29.700 0.010 0.000 0.944 600 E HN 0.112 nan 8.360 nan 0.000 0.492 601 D N 0.925 121.335 120.400 0.017 0.000 2.914 601 D HA -0.128 4.510 4.640 -0.004 0.000 0.226 601 D C -0.539 175.756 176.300 -0.010 0.000 1.112 601 D CA 0.713 54.714 54.000 0.002 0.000 0.778 601 D CB -0.862 39.935 40.800 -0.005 0.000 1.095 601 D HN -0.054 nan 8.370 nan 0.000 0.436 602 K N 0.768 121.169 120.400 0.002 0.000 2.240 602 K HA 0.559 4.876 4.320 -0.004 0.000 0.271 602 K C -0.809 175.787 176.600 -0.007 0.000 1.018 602 K CA -0.640 55.643 56.287 -0.006 0.000 0.874 602 K CB 0.543 33.045 32.500 0.003 0.000 1.098 602 K HN 0.040 nan 8.250 nan 0.000 0.458 603 I N 3.381 123.926 120.570 -0.042 0.000 2.342 603 I HA 0.212 4.380 4.170 -0.004 0.000 0.291 603 I C -0.090 175.974 176.117 -0.088 0.000 1.010 603 I CA 0.178 61.435 61.300 -0.071 0.000 1.308 603 I CB 1.633 39.576 38.000 -0.096 0.000 1.400 603 I HN 0.529 nan 8.210 nan 0.000 0.488 604 T N 4.976 119.465 114.554 -0.108 0.000 2.788 604 T HA 0.488 4.836 4.350 -0.004 0.000 0.296 604 T C 0.288 174.856 174.700 -0.220 0.000 1.009 604 T CA -0.747 61.276 62.100 -0.129 0.000 0.949 604 T CB 0.680 69.501 68.868 -0.078 0.000 0.946 604 T HN 0.745 nan 8.240 nan 0.000 0.453 605 T N 0.977 115.384 114.554 -0.244 0.000 2.922 605 T HA 0.777 5.125 4.350 -0.004 0.000 0.281 605 T C -0.329 174.129 174.700 -0.403 0.000 1.005 605 T CA -1.131 60.771 62.100 -0.330 0.000 0.982 605 T CB 1.681 70.398 68.868 -0.251 0.000 1.158 605 T HN 0.542 nan 8.240 nan 0.000 0.566 606 R N -0.656 119.556 120.500 -0.478 0.000 2.879 606 R HA 0.450 4.788 4.340 -0.004 0.000 0.291 606 R C 0.404 176.501 176.300 -0.338 0.000 1.246 606 R CA 0.445 56.260 56.100 -0.474 0.000 1.083 606 R CB 0.316 30.127 30.300 -0.814 0.000 1.274 606 R HN 1.437 nan 8.270 nan 0.000 0.393 607 G N 3.598 112.281 108.800 -0.195 0.000 2.160 607 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.251 607 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.251 607 G C 0.280 175.142 174.900 -0.064 0.000 1.008 607 G CA 0.192 45.231 45.100 -0.102 0.000 0.724 607 G HN 0.438 nan 8.290 nan 0.000 0.514 608 L N -0.048 121.123 121.223 -0.087 0.000 2.612 608 L HA 0.323 4.660 4.340 -0.004 0.000 0.230 608 L C 0.616 177.478 176.870 -0.013 0.000 1.140 608 L CA 1.225 56.049 54.840 -0.027 0.000 0.896 608 L CB -0.978 41.071 42.059 -0.017 0.000 1.065 608 L HN 0.689 nan 8.230 nan 0.000 0.447 609 E N -0.848 119.338 120.200 -0.023 0.000 2.287 609 E HA 0.389 4.737 4.350 -0.004 0.000 0.274 609 E C -0.335 176.350 176.600 0.142 0.000 0.896 609 E CA -0.620 55.795 56.400 0.026 0.000 0.788 609 E CB 0.879 30.464 29.700 -0.193 0.000 1.244 609 E HN -0.053 nan 8.360 nan 0.000 0.408 610 I N 1.633 122.349 120.570 0.244 0.000 3.017 610 I HA -0.096 4.072 4.170 -0.004 0.000 0.310 610 I C 0.617 176.928 176.117 0.323 0.000 1.220 610 I CA -0.153 61.284 61.300 0.229 0.000 1.450 610 I CB 0.272 38.375 38.000 0.172 0.000 1.317 610 I HN 0.544 nan 8.210 nan 0.000 0.570 611 V N 4.808 124.842 119.914 0.200 0.000 2.390 611 V HA 0.296 4.413 4.120 -0.004 0.000 0.260 611 V C 0.310 176.525 176.094 0.202 0.000 1.043 611 V CA -0.247 62.175 62.300 0.203 0.000 1.047 611 V CB -0.618 31.278 31.823 0.121 0.000 1.066 611 V HN 0.660 nan 8.190 nan 0.000 0.481 612 R N 3.763 124.478 120.500 0.359 0.000 2.892 612 R HA 0.650 4.987 4.340 -0.004 0.000 0.265 612 R C 0.250 176.695 176.300 0.241 0.000 1.025 612 R CA -0.947 55.247 56.100 0.156 0.000 0.982 612 R CB 2.414 32.486 30.300 -0.380 0.000 1.185 612 R HN 0.576 nan 8.270 nan 0.000 0.484 613 R N 0.647 121.204 120.500 0.096 0.000 2.508 613 R HA 0.085 4.422 4.340 -0.004 0.000 0.300 613 R C -0.703 175.655 176.300 0.096 0.000 0.970 613 R CA 0.088 56.264 56.100 0.128 0.000 1.102 613 R CB 0.520 30.877 30.300 0.094 0.000 1.246 613 R HN 0.581 nan 8.270 nan 0.000 0.539 614 D N -0.592 119.800 120.400 -0.013 0.000 2.346 614 D HA 0.093 4.731 4.640 -0.004 0.000 0.255 614 D C -0.902 175.259 176.300 -0.232 0.000 1.276 614 D CA -0.456 53.506 54.000 -0.064 0.000 0.941 614 D CB 0.095 40.864 40.800 -0.052 0.000 1.199 614 D HN -0.113 nan 8.370 nan 0.000 0.537 615 W N 1.247 122.530 121.300 -0.028 0.000 2.799 615 W HA 0.484 5.142 4.660 -0.004 0.000 0.349 615 W C 0.658 177.153 176.519 -0.041 0.000 1.100 615 W CA -0.666 56.652 57.345 -0.045 0.000 1.174 615 W CB 1.928 31.361 29.460 -0.044 0.000 1.427 615 W HN 0.260 nan 8.180 nan 0.000 0.547 616 S N -0.389 115.435 115.700 0.206 0.000 2.730 616 S HA 0.278 4.746 4.470 -0.004 0.000 0.284 616 S C 0.796 175.476 174.600 0.134 0.000 1.153 616 S CA -0.296 57.981 58.200 0.128 0.000 0.995 616 S CB 1.811 65.073 63.200 0.103 0.000 1.058 616 S HN 0.553 nan 8.310 nan 0.000 0.552 617 E N 0.253 120.508 120.200 0.092 0.000 2.046 617 E HA -0.087 4.260 4.350 -0.004 0.000 0.190 617 E C 1.614 178.240 176.600 0.043 0.000 0.982 617 E CA 1.131 57.560 56.400 0.049 0.000 0.800 617 E CB -0.546 29.168 29.700 0.023 0.000 0.756 617 E HN 0.638 nan 8.360 nan 0.000 0.449 618 I N 0.630 121.236 120.570 0.060 0.000 2.208 618 I HA -0.220 3.948 4.170 -0.004 0.000 0.245 618 I C 2.050 178.204 176.117 0.061 0.000 1.097 618 I CA 1.756 63.089 61.300 0.053 0.000 1.363 618 I CB -0.735 37.306 38.000 0.069 0.000 1.051 618 I HN 0.227 nan 8.210 nan 0.000 0.413 619 A N 0.117 122.998 122.820 0.101 0.000 1.855 619 A HA -0.213 4.105 4.320 -0.004 0.000 0.215 619 A C 2.341 179.956 177.584 0.051 0.000 1.191 619 A CA 1.827 53.939 52.037 0.125 0.000 0.613 619 A CB -0.632 18.532 19.000 0.273 0.000 0.829 619 A HN 0.442 nan 8.150 nan 0.000 0.442 620 K N -0.472 119.944 120.400 0.026 0.000 2.063 620 K HA -0.204 4.114 4.320 -0.004 0.000 0.208 620 K C 2.123 178.677 176.600 -0.075 0.000 1.048 620 K CA 1.613 57.849 56.287 -0.085 0.000 0.928 620 K CB -0.156 32.296 32.500 -0.079 0.000 0.713 620 K HN 0.707 nan 8.250 nan 0.000 0.442 621 E N 0.360 120.539 120.200 -0.036 0.000 2.106 621 E HA -0.131 4.216 4.350 -0.004 0.000 0.192 621 E C 1.515 178.095 176.600 -0.034 0.000 0.984 621 E CA 1.255 57.633 56.400 -0.036 0.000 0.806 621 E CB 0.190 29.879 29.700 -0.019 0.000 0.750 621 E HN 0.204 nan 8.360 nan 0.000 0.458 622 T N 0.712 115.253 114.554 -0.021 0.000 2.777 622 T HA -0.183 4.165 4.350 -0.004 0.000 0.266 622 T C 1.810 176.486 174.700 -0.040 0.000 1.040 622 T CA 1.302 63.389 62.100 -0.022 0.000 1.141 622 T CB -0.200 68.667 68.868 -0.002 0.000 0.868 622 T HN 0.249 nan 8.240 nan 0.000 0.444 623 Q N 0.711 120.480 119.800 -0.052 0.000 2.096 623 Q HA -0.117 4.220 4.340 -0.004 0.000 0.204 623 Q C 2.480 178.436 176.000 -0.074 0.000 0.982 623 Q CA 1.540 57.302 55.803 -0.068 0.000 0.850 623 Q CB -0.301 28.372 28.738 -0.109 0.000 0.901 623 Q HN 0.542 nan 8.270 nan 0.000 0.422 624 A N 0.827 123.598 122.820 -0.083 0.000 1.972 624 A HA -0.193 4.125 4.320 -0.004 0.000 0.219 624 A C 2.063 179.604 177.584 -0.073 0.000 1.169 624 A CA 1.495 53.482 52.037 -0.082 0.000 0.635 624 A CB -0.523 18.427 19.000 -0.084 0.000 0.810 624 A HN 0.377 nan 8.150 nan 0.000 0.446 625 R N -0.699 119.765 120.500 -0.061 0.000 2.153 625 R HA 0.005 4.342 4.340 -0.004 0.000 0.218 625 R C 1.751 178.013 176.300 -0.064 0.000 1.072 625 R CA 1.177 57.244 56.100 -0.054 0.000 0.990 625 R CB -0.155 30.124 30.300 -0.036 0.000 0.889 625 R HN 0.324 nan 8.270 nan 0.000 0.452 626 V N 0.934 120.807 119.914 -0.068 0.000 2.453 626 V HA -0.188 3.930 4.120 -0.004 0.000 0.247 626 V C 2.195 178.237 176.094 -0.086 0.000 1.048 626 V CA 1.374 63.623 62.300 -0.086 0.000 1.049 626 V CB -0.205 31.570 31.823 -0.079 0.000 0.672 626 V HN 0.321 nan 8.190 nan 0.000 0.457 627 L N -0.251 120.937 121.223 -0.058 0.000 2.072 627 L HA -0.151 4.187 4.340 -0.004 0.000 0.205 627 L C 2.589 179.416 176.870 -0.071 0.000 1.079 627 L CA 1.805 56.630 54.840 -0.024 0.000 0.752 627 L CB -0.472 41.571 42.059 -0.028 0.000 0.906 627 L HN 0.404 nan 8.230 nan 0.000 0.436 628 E N 0.402 120.534 120.200 -0.113 0.000 2.110 628 E HA -0.254 4.094 4.350 -0.004 0.000 0.193 628 E C 2.175 178.602 176.600 -0.289 0.000 0.988 628 E CA 1.209 57.493 56.400 -0.194 0.000 0.804 628 E CB 0.036 29.627 29.700 -0.182 0.000 0.745 628 E HN 0.455 nan 8.360 nan 0.000 0.458 629 A N 0.988 123.704 122.820 -0.173 0.000 1.877 629 A HA -0.173 4.145 4.320 -0.004 0.000 0.216 629 A C 2.143 179.673 177.584 -0.091 0.000 1.186 629 A CA 1.514 53.503 52.037 -0.081 0.000 0.620 629 A CB -0.581 18.395 19.000 -0.040 0.000 0.822 629 A HN 0.327 nan 8.150 nan 0.000 0.443 630 I N -0.647 119.842 120.570 -0.135 0.000 2.162 630 I HA -0.205 3.963 4.170 -0.004 0.000 0.238 630 I C 2.405 178.494 176.117 -0.046 0.000 1.076 630 I CA 1.156 62.362 61.300 -0.156 0.000 1.353 630 I CB -0.372 37.473 38.000 -0.258 0.000 1.063 630 I HN 0.254 nan 8.210 nan 0.000 0.408 631 L N 0.370 121.590 121.223 -0.006 0.000 2.095 631 L HA -0.133 4.204 4.340 -0.004 0.000 0.204 631 L C 2.573 179.422 176.870 -0.035 0.000 1.080 631 L CA 1.244 56.090 54.840 0.009 0.000 0.759 631 L CB -0.456 41.597 42.059 -0.010 0.000 0.914 631 L HN 0.194 nan 8.230 nan 0.000 0.439 632 K N -0.569 119.755 120.400 -0.126 0.000 2.137 632 K HA -0.073 4.244 4.320 -0.004 0.000 0.202 632 K C 1.767 178.325 176.600 -0.070 0.000 1.052 632 K CA 1.010 57.201 56.287 -0.159 0.000 0.961 632 K CB 0.112 32.417 32.500 -0.324 0.000 0.741 632 K HN 0.427 nan 8.250 nan 0.000 0.452 633 H N -1.792 117.268 119.070 -0.017 0.000 2.654 633 H HA 0.200 4.754 4.556 -0.004 0.000 0.264 633 H C 0.669 175.980 175.328 -0.028 0.000 0.954 633 H CA 0.070 56.104 56.048 -0.023 0.000 1.199 633 H CB 1.029 30.768 29.762 -0.038 0.000 1.446 633 H HN 0.445 nan 8.280 nan 0.000 0.516 634 G N 1.725 110.564 108.800 0.065 0.000 2.225 634 G HA2 -0.276 3.681 3.960 -0.004 0.000 0.267 634 G HA3 -0.276 3.681 3.960 -0.004 0.000 0.267 634 G C -0.319 174.573 174.900 -0.012 0.000 1.024 634 G CA 0.641 45.754 45.100 0.020 0.000 0.784 634 G HN 0.490 nan 8.290 nan 0.000 0.507 635 D N 0.090 120.476 120.400 -0.024 0.000 2.458 635 D HA 0.437 5.074 4.640 -0.004 0.000 0.258 635 D C 1.560 177.777 176.300 -0.139 0.000 1.134 635 D CA -0.347 53.621 54.000 -0.055 0.000 0.915 635 D CB 1.096 41.886 40.800 -0.016 0.000 1.028 635 D HN -0.013 nan 8.370 nan 0.000 0.508 636 V N 3.445 123.239 119.914 -0.200 0.000 2.343 636 V HA -0.205 3.913 4.120 -0.004 0.000 0.247 636 V C 2.280 178.223 176.094 -0.253 0.000 1.051 636 V CA 1.539 63.639 62.300 -0.332 0.000 1.036 636 V CB -0.243 31.375 31.823 -0.342 0.000 0.654 636 V HN 0.529 nan 8.190 nan 0.000 0.451 637 E N -0.081 120.037 120.200 -0.137 0.000 2.058 637 E HA -0.312 4.036 4.350 -0.004 0.000 0.194 637 E C 2.239 178.753 176.600 -0.144 0.000 0.997 637 E CA 1.597 57.928 56.400 -0.115 0.000 0.801 637 E CB -0.152 29.525 29.700 -0.037 0.000 0.746 637 E HN 0.605 nan 8.360 nan 0.000 0.450 638 E N 0.952 121.085 120.200 -0.112 0.000 2.118 638 E HA -0.180 4.167 4.350 -0.004 0.000 0.195 638 E C 1.730 178.260 176.600 -0.118 0.000 0.992 638 E CA 1.389 57.734 56.400 -0.091 0.000 0.804 638 E CB -0.195 29.474 29.700 -0.052 0.000 0.741 638 E HN 0.247 nan 8.360 nan 0.000 0.458 639 A N -0.289 122.428 122.820 -0.172 0.000 2.121 639 A HA -0.048 4.270 4.320 -0.004 0.000 0.218 639 A C 2.276 179.726 177.584 -0.223 0.000 1.154 639 A CA 1.310 53.231 52.037 -0.193 0.000 0.679 639 A CB -0.199 18.647 19.000 -0.257 0.000 0.795 639 A HN 0.206 nan 8.150 nan 0.000 0.458 640 V N -0.559 119.186 119.914 -0.282 0.000 2.500 640 V HA -0.107 4.010 4.120 -0.004 0.000 0.243 640 V C 2.479 178.472 176.094 -0.167 0.000 1.039 640 V CA 1.642 63.755 62.300 -0.311 0.000 1.053 640 V CB -0.724 30.799 31.823 -0.500 0.000 0.695 640 V HN 0.649 nan 8.190 nan 0.000 0.463 641 R N 0.326 120.750 120.500 -0.127 0.000 2.091 641 R HA -0.161 4.176 4.340 -0.004 0.000 0.238 641 R C 2.248 178.511 176.300 -0.061 0.000 1.136 641 R CA 1.899 57.955 56.100 -0.074 0.000 0.959 641 R CB -0.344 29.921 30.300 -0.058 0.000 0.856 641 R HN 0.453 nan 8.270 nan 0.000 0.437 642 I N 0.140 120.669 120.570 -0.069 0.000 2.052 642 I HA -0.335 3.832 4.170 -0.004 0.000 0.235 642 I C 2.361 178.450 176.117 -0.046 0.000 1.046 642 I CA 1.591 62.860 61.300 -0.051 0.000 1.308 642 I CB -0.556 37.411 38.000 -0.054 0.000 1.031 642 I HN 0.052 nan 8.210 nan 0.000 0.395 643 V N 0.922 120.799 119.914 -0.062 0.000 2.277 643 V HA -0.379 3.739 4.120 -0.004 0.000 0.253 643 V C 2.492 178.569 176.094 -0.028 0.000 1.067 643 V CA 2.082 64.355 62.300 -0.045 0.000 1.047 643 V CB -0.857 30.930 31.823 -0.060 0.000 0.649 643 V HN 0.401 nan 8.190 nan 0.000 0.447 644 K N -0.420 119.959 120.400 -0.035 0.000 2.032 644 K HA -0.273 4.044 4.320 -0.004 0.000 0.209 644 K C 2.277 178.871 176.600 -0.009 0.000 1.048 644 K CA 1.916 58.193 56.287 -0.017 0.000 0.927 644 K CB -0.302 32.187 32.500 -0.018 0.000 0.712 644 K HN 0.641 nan 8.250 nan 0.000 0.441 645 E N 0.865 121.056 120.200 -0.014 0.000 2.097 645 E HA -0.218 4.130 4.350 -0.004 0.000 0.196 645 E C 1.865 178.465 176.600 0.001 0.000 1.000 645 E CA 1.527 57.923 56.400 -0.007 0.000 0.804 645 E CB 0.085 29.779 29.700 -0.011 0.000 0.740 645 E HN 0.050 nan 8.360 nan 0.000 0.454 646 V N 0.963 120.877 119.914 0.000 0.000 2.358 646 V HA -0.252 3.865 4.120 -0.004 0.000 0.246 646 V C 2.731 178.836 176.094 0.018 0.000 1.047 646 V CA 2.204 64.510 62.300 0.010 0.000 1.035 646 V CB -0.963 30.866 31.823 0.009 0.000 0.658 646 V HN 0.590 nan 8.190 nan 0.000 0.452 647 T N -1.844 112.719 114.554 0.015 0.000 2.904 647 T HA -0.179 4.168 4.350 -0.004 0.000 0.267 647 T C 1.714 176.422 174.700 0.012 0.000 1.059 647 T CA 1.472 63.585 62.100 0.021 0.000 1.137 647 T CB -0.195 68.684 68.868 0.018 0.000 0.879 647 T HN 0.405 nan 8.240 nan 0.000 0.467 648 E N 1.768 121.972 120.200 0.007 0.000 2.051 648 E HA -0.060 4.288 4.350 -0.004 0.000 0.192 648 E C 2.209 178.808 176.600 -0.002 0.000 0.991 648 E CA 1.372 57.773 56.400 0.002 0.000 0.799 648 E CB -0.163 29.538 29.700 0.002 0.000 0.748 648 E HN 0.605 nan 8.360 nan 0.000 0.449 649 K N -0.385 120.020 120.400 0.009 0.000 2.116 649 K HA -0.043 4.274 4.320 -0.004 0.000 0.203 649 K C 1.977 178.594 176.600 0.028 0.000 1.052 649 K CA 0.811 57.109 56.287 0.019 0.000 0.952 649 K CB -0.166 32.352 32.500 0.030 0.000 0.729 649 K HN 0.114 nan 8.250 nan 0.000 0.446 650 L N 0.897 122.142 121.223 0.036 0.000 2.450 650 L HA -0.060 4.278 4.340 -0.004 0.000 0.224 650 L C 1.947 178.830 176.870 0.023 0.000 1.149 650 L CA 1.394 56.277 54.840 0.071 0.000 0.816 650 L CB -0.213 41.887 42.059 0.069 0.000 0.932 650 L HN -0.010 nan 8.230 nan 0.000 0.449 651 S N -1.351 114.310 115.700 -0.065 0.000 2.503 651 S HA 0.117 4.585 4.470 -0.004 0.000 0.215 651 S C 1.806 176.197 174.600 -0.347 0.000 1.003 651 S CA -0.051 58.043 58.200 -0.177 0.000 0.910 651 S CB -0.032 63.126 63.200 -0.070 0.000 0.790 651 S HN 0.533 nan 8.310 nan 0.000 0.514 652 R N 0.094 120.463 120.500 -0.218 0.000 2.334 652 R HA 0.238 4.576 4.340 -0.004 0.000 0.216 652 R C -0.372 175.884 176.300 -0.073 0.000 0.905 652 R CA 0.140 56.161 56.100 -0.132 0.000 1.064 652 R CB 0.060 30.347 30.300 -0.021 0.000 1.046 652 R HN 0.403 nan 8.270 nan 0.000 0.508 653 H N 0.067 119.162 119.070 0.041 0.000 2.882 653 H HA -0.110 4.444 4.556 -0.004 0.000 0.314 653 H C -0.515 174.886 175.328 0.121 0.000 1.270 653 H CA 0.700 56.753 56.048 0.008 0.000 1.165 653 H CB -1.910 27.699 29.762 -0.256 0.000 1.436 653 H HN 0.492 nan 8.280 nan 0.000 0.431 654 E N 0.114 120.443 120.200 0.214 0.000 2.585 654 E HA 0.292 4.639 4.350 -0.004 0.000 0.206 654 E C 0.023 176.717 176.600 0.156 0.000 1.007 654 E CA -0.069 56.425 56.400 0.158 0.000 1.028 654 E CB 1.265 31.020 29.700 0.091 0.000 1.087 654 E HN 0.045 nan 8.360 nan 0.000 0.455 655 V N 2.463 122.509 119.914 0.220 0.000 2.409 655 V HA 0.275 4.392 4.120 -0.004 0.000 0.291 655 V C -2.243 173.914 176.094 0.105 0.000 1.020 655 V CA -2.282 60.081 62.300 0.106 0.000 0.848 655 V CB 1.450 33.272 31.823 -0.001 0.000 0.990 655 V HN 0.052 nan 8.190 nan 0.000 0.430 656 P HA 0.150 nan 4.420 nan 0.000 0.268 656 P C -2.138 175.216 177.300 0.090 0.000 1.208 656 P CA -0.936 62.240 63.100 0.126 0.000 0.777 656 P CB 0.199 31.961 31.700 0.104 0.000 0.875 657 P HA -0.135 nan 4.420 nan 0.000 0.222 657 P C 0.896 178.248 177.300 0.087 0.000 1.147 657 P CA 1.276 64.507 63.100 0.218 0.000 0.790 657 P CB -0.033 32.049 31.700 0.636 0.000 0.780 658 E N 0.061 120.319 120.200 0.097 0.000 2.150 658 E HA -0.130 4.218 4.350 -0.004 0.000 0.193 658 E C 1.130 177.686 176.600 -0.074 0.000 0.985 658 E CA 0.900 57.271 56.400 -0.047 0.000 0.814 658 E CB -0.288 29.440 29.700 0.046 0.000 0.752 658 E HN 0.346 nan 8.360 nan 0.000 0.466 659 K N 0.351 120.728 120.400 -0.039 0.000 2.500 659 K HA 0.187 4.505 4.320 -0.004 0.000 0.206 659 K C 0.697 177.269 176.600 -0.047 0.000 1.034 659 K CA 0.021 56.288 56.287 -0.033 0.000 1.179 659 K CB 0.553 33.042 32.500 -0.019 0.000 0.884 659 K HN 0.083 nan 8.250 nan 0.000 0.493 660 L N 0.217 121.388 121.223 -0.087 0.000 3.217 660 L HA 0.174 4.512 4.340 -0.004 0.000 0.288 660 L C -0.058 176.825 176.870 0.022 0.000 1.202 660 L CA -0.249 54.569 54.840 -0.038 0.000 1.027 660 L CB 1.063 42.883 42.059 -0.397 0.000 1.427 660 L HN -0.153 nan 8.230 nan 0.000 0.600 661 V N 1.566 121.399 119.914 -0.135 0.000 2.811 661 V HA 0.150 4.268 4.120 -0.004 0.000 0.302 661 V C 0.215 176.193 176.094 -0.194 0.000 1.063 661 V CA 0.243 62.366 62.300 -0.295 0.000 1.088 661 V CB 1.695 33.203 31.823 -0.524 0.000 0.982 661 V HN 0.097 nan 8.190 nan 0.000 0.485 662 I N 4.146 124.468 120.570 -0.414 0.000 2.466 662 I HA 0.298 4.465 4.170 -0.004 0.000 0.279 662 I C -1.327 174.441 176.117 -0.582 0.000 1.033 662 I CA -0.454 60.624 61.300 -0.369 0.000 1.123 662 I CB 1.100 38.866 38.000 -0.390 0.000 1.237 662 I HN 0.518 nan 8.210 nan 0.000 0.460 663 Y N 4.571 124.697 120.300 -0.290 0.000 2.595 663 Y HA 0.271 4.818 4.550 -0.004 0.000 0.347 663 Y C 0.740 176.550 175.900 -0.149 0.000 1.025 663 Y CA -0.523 57.441 58.100 -0.228 0.000 1.295 663 Y CB 0.169 38.547 38.460 -0.136 0.000 1.147 663 Y HN 0.515 nan 8.280 nan 0.000 0.515 664 E N 2.474 122.636 120.200 -0.063 0.000 2.319 664 E HA 0.562 4.909 4.350 -0.004 0.000 0.268 664 E C 0.380 177.024 176.600 0.074 0.000 1.050 664 E CA -0.248 56.172 56.400 0.033 0.000 0.878 664 E CB 0.892 30.644 29.700 0.087 0.000 1.066 664 E HN 0.789 nan 8.360 nan 0.000 0.406 678 P HA 0.062 nan 4.420 nan 0.000 0.290 678 P C -0.095 176.950 177.300 -0.425 0.000 1.584 678 P CA 0.489 63.304 63.100 -0.474 0.000 0.813 678 P CB -0.548 30.921 31.700 -0.385 0.000 1.775 679 H N -1.289 117.682 119.070 -0.166 0.000 2.551 679 H HA 0.184 4.738 4.556 -0.004 0.000 0.271 679 H C 0.503 175.748 175.328 -0.139 0.000 0.984 679 H CA 0.142 56.114 56.048 -0.126 0.000 1.164 679 H CB 0.773 30.487 29.762 -0.081 0.000 1.437 679 H HN 0.075 nan 8.280 nan 0.000 0.550 680 V N 1.408 121.265 119.914 -0.094 0.000 2.378 680 V HA 0.687 4.804 4.120 -0.004 0.000 0.288 680 V C 0.093 176.065 176.094 -0.202 0.000 1.016 680 V CA -0.587 61.649 62.300 -0.106 0.000 0.840 680 V CB 1.242 33.023 31.823 -0.070 0.000 0.994 680 V HN 0.390 nan 8.190 nan 0.000 0.431 695 A N -0.350 122.496 122.820 0.043 0.000 2.293 695 A HA 0.826 5.143 4.320 -0.004 0.000 0.302 695 A C 1.270 178.860 177.584 0.010 0.000 1.119 695 A CA 0.282 52.340 52.037 0.036 0.000 0.823 695 A CB 0.361 19.388 19.000 0.045 0.000 1.097 695 A HN 2.237 nan 8.150 nan 0.000 0.491 696 A N 0.651 123.473 122.820 0.003 0.000 2.969 696 A HA -0.069 4.248 4.320 -0.004 0.000 0.252 696 A C 0.495 178.052 177.584 -0.046 0.000 1.377 696 A CA 1.247 53.263 52.037 -0.036 0.000 0.859 696 A CB -2.526 16.420 19.000 -0.090 0.000 1.077 696 A HN 1.500 nan 8.150 nan 0.000 0.671 697 T N -0.668 113.884 114.554 -0.003 0.000 2.916 697 T HA 0.575 4.922 4.350 -0.004 0.000 0.292 697 T C -0.106 174.618 174.700 0.040 0.000 1.055 697 T CA -0.157 61.947 62.100 0.008 0.000 1.009 697 T CB 2.132 71.009 68.868 0.015 0.000 1.118 697 T HN 0.742 nan 8.240 nan 0.000 0.497 698 V N 2.959 122.903 119.914 0.048 0.000 2.348 698 V HA 0.469 4.586 4.120 -0.004 0.000 0.270 698 V C -0.071 176.065 176.094 0.069 0.000 1.037 698 V CA -0.593 61.749 62.300 0.070 0.000 0.872 698 V CB 0.682 32.555 31.823 0.083 0.000 1.002 698 V HN 0.715 nan 8.190 nan 0.000 0.464 699 I N 4.854 125.461 120.570 0.062 0.000 2.562 699 I HA 0.677 4.845 4.170 -0.004 0.000 0.301 699 I C 0.193 176.259 176.117 -0.086 0.000 1.003 699 I CA -0.095 61.235 61.300 0.049 0.000 1.127 699 I CB 2.172 40.252 38.000 0.133 0.000 1.304 699 I HN 0.712 nan 8.210 nan 0.000 0.446 700 S N 6.171 121.790 115.700 -0.135 0.000 2.482 700 S HA 0.775 5.242 4.470 -0.004 0.000 0.303 700 S C -0.994 173.492 174.600 -0.189 0.000 1.091 700 S CA -0.468 57.479 58.200 -0.421 0.000 1.057 700 S CB 1.665 64.569 63.200 -0.492 0.000 1.031 700 S HN 0.686 nan 8.310 nan 0.000 0.485 701 Y N -0.029 120.147 120.300 -0.208 0.000 2.750 701 Y HA 0.765 5.313 4.550 -0.004 0.000 0.335 701 Y C -1.693 174.133 175.900 -0.123 0.000 1.252 701 Y CA -1.756 56.277 58.100 -0.112 0.000 1.064 701 Y CB 0.738 39.148 38.460 -0.083 0.000 1.321 701 Y HN 0.856 nan 8.280 nan 0.000 0.451 702 I N 1.553 122.245 120.570 0.203 0.000 2.722 702 I HA 0.636 4.803 4.170 -0.004 0.000 0.295 702 I C -1.420 174.749 176.117 0.088 0.000 1.161 702 I CA -1.244 60.099 61.300 0.071 0.000 1.032 702 I CB 2.063 39.869 38.000 -0.324 0.000 1.244 702 I HN 0.646 nan 8.210 nan 0.000 0.421 703 V N 7.492 127.535 119.914 0.216 0.000 2.555 703 V HA 0.217 4.334 4.120 -0.004 0.000 0.286 703 V C 0.159 176.349 176.094 0.161 0.000 1.044 703 V CA -0.133 62.224 62.300 0.095 0.000 1.026 703 V CB 1.017 32.812 31.823 -0.046 0.000 0.981 703 V HN 0.453 nan 8.190 nan 0.000 0.480 704 L N 5.068 126.339 121.223 0.079 0.000 2.282 704 L HA 0.459 4.796 4.340 -0.004 0.000 0.288 704 L C 0.495 177.430 176.870 0.108 0.000 1.033 704 L CA -0.563 54.363 54.840 0.143 0.000 0.807 704 L CB 1.261 43.384 42.059 0.106 0.000 1.209 704 L HN 0.562 nan 8.230 nan 0.000 0.423 705 K N 2.807 123.291 120.400 0.141 0.000 2.165 705 K HA 0.322 4.639 4.320 -0.004 0.000 0.270 705 K C 0.100 176.739 176.600 0.066 0.000 1.091 705 K CA 0.028 56.379 56.287 0.106 0.000 1.019 705 K CB 0.100 32.660 32.500 0.100 0.000 1.101 705 K HN 0.841 nan 8.250 nan 0.000 0.397 706 G N 3.287 112.117 108.800 0.049 0.000 2.846 706 G HA2 0.360 4.317 3.960 -0.004 0.000 0.299 706 G HA3 0.360 4.317 3.960 -0.004 0.000 0.299 706 G C -2.701 172.214 174.900 0.026 0.000 1.242 706 G CA -0.831 44.291 45.100 0.037 0.000 0.800 706 G HN 0.421 nan 8.290 nan 0.000 0.538 707 P HA 0.394 nan 4.420 nan 0.000 0.272 707 P C 0.330 177.640 177.300 0.015 0.000 1.243 707 P CA 1.390 64.501 63.100 0.019 0.000 0.803 707 P CB 0.159 31.870 31.700 0.018 0.000 0.974 708 G N 0.736 109.549 108.800 0.021 0.000 3.445 708 G HA2 -0.175 3.783 3.960 -0.004 0.000 0.680 708 G HA3 -0.175 3.783 3.960 -0.004 0.000 0.680 708 G C 0.829 175.744 174.900 0.024 0.000 0.972 708 G CA 0.100 45.217 45.100 0.029 0.000 0.798 708 G HN 0.839 nan 8.290 nan 0.000 0.461 709 R N 2.429 122.948 120.500 0.033 0.000 2.075 709 R HA 0.001 4.338 4.340 -0.004 0.000 0.230 709 R C 2.335 178.653 176.300 0.030 0.000 1.140 709 R CA 1.843 57.962 56.100 0.032 0.000 0.928 709 R CB -0.851 29.469 30.300 0.035 0.000 0.834 709 R HN 0.729 nan 8.270 nan 0.000 0.429 710 V N 0.803 120.738 119.914 0.034 0.000 2.230 710 V HA -0.303 3.814 4.120 -0.004 0.000 0.256 710 V C 1.849 177.942 176.094 -0.001 0.000 1.064 710 V CA 2.265 64.578 62.300 0.021 0.000 1.050 710 V CB -1.169 30.669 31.823 0.026 0.000 0.666 710 V HN 0.788 nan 8.190 nan 0.000 0.457 711 G N -1.702 107.057 108.800 -0.068 0.000 3.340 711 G HA2 0.499 4.457 3.960 -0.004 0.000 0.176 711 G HA3 0.499 4.457 3.960 -0.004 0.000 0.176 711 G C -1.564 173.247 174.900 -0.148 0.000 1.103 711 G CA -0.040 44.988 45.100 -0.119 0.000 0.779 711 G HN 0.368 nan 8.290 nan 0.000 0.673 712 D N 0.548 120.790 120.400 -0.263 0.000 2.990 712 D HA 0.282 4.919 4.640 -0.004 0.000 0.227 712 D C -0.595 175.586 176.300 -0.198 0.000 1.249 712 D CA -0.621 53.274 54.000 -0.175 0.000 0.891 712 D CB 2.074 42.794 40.800 -0.134 0.000 1.647 712 D HN 0.063 nan 8.370 nan 0.000 0.530 713 R N 1.085 121.517 120.500 -0.114 0.000 2.543 713 R HA 0.293 4.631 4.340 -0.004 0.000 0.348 713 R C 0.204 176.428 176.300 -0.127 0.000 0.981 713 R CA -0.039 55.996 56.100 -0.109 0.000 1.019 713 R CB -0.398 29.875 30.300 -0.045 0.000 0.944 713 R HN 0.417 nan 8.270 nan 0.000 0.425 714 A N 4.373 127.069 122.820 -0.207 0.000 2.296 714 A HA 0.619 4.936 4.320 -0.004 0.000 0.264 714 A C 0.646 178.148 177.584 -0.137 0.000 1.097 714 A CA -0.572 51.357 52.037 -0.181 0.000 0.811 714 A CB 0.508 19.339 19.000 -0.281 0.000 1.072 714 A HN 0.786 nan 8.150 nan 0.000 0.495 715 I N -2.959 117.571 120.570 -0.067 0.000 2.934 715 I HA 0.636 4.804 4.170 -0.004 0.000 0.306 715 I C -2.996 173.151 176.117 0.050 0.000 1.110 715 I CA -2.978 58.303 61.300 -0.031 0.000 1.019 715 I CB 2.083 40.042 38.000 -0.069 0.000 1.227 715 I HN 0.269 nan 8.210 nan 0.000 0.434 716 P HA -0.021 nan 4.420 nan 0.000 0.269 716 P C 0.045 177.431 177.300 0.142 0.000 1.211 716 P CA 0.062 63.234 63.100 0.120 0.000 0.781 716 P CB 0.249 32.001 31.700 0.087 0.000 0.877 717 F N 1.738 121.676 119.950 -0.021 0.000 2.494 717 F HA -0.168 4.357 4.527 -0.004 0.000 0.298 717 F C 1.330 177.182 175.800 0.086 0.000 1.106 717 F CA 1.529 59.518 58.000 -0.018 0.000 1.452 717 F CB -0.339 38.602 39.000 -0.098 0.000 1.085 717 F HN 0.223 nan 8.300 nan 0.000 0.569 718 D N 0.351 120.766 120.400 0.024 0.000 2.087 718 D HA -0.155 4.482 4.640 -0.004 0.000 0.201 718 D C 1.477 177.760 176.300 -0.029 0.000 0.980 718 D CA 1.356 55.333 54.000 -0.038 0.000 0.849 718 D CB -0.666 40.146 40.800 0.020 0.000 1.001 718 D HN 0.420 nan 8.370 nan 0.000 0.452 719 E N -0.000 120.214 120.200 0.025 0.000 2.495 719 E HA -0.069 4.279 4.350 -0.004 0.000 0.204 719 E C -0.104 176.540 176.600 0.074 0.000 1.163 719 E CA -0.228 56.197 56.400 0.043 0.000 0.922 719 E CB -0.375 29.347 29.700 0.036 0.000 0.918 719 E HN 0.114 nan 8.360 nan 0.000 0.537 720 F N 2.068 121.948 119.950 -0.118 0.000 2.371 720 F HA 0.186 4.710 4.527 -0.004 0.000 0.363 720 F C -0.355 175.452 175.800 0.012 0.000 1.122 720 F CA -1.523 56.426 58.000 -0.086 0.000 1.129 720 F CB 0.719 39.641 39.000 -0.130 0.000 1.173 720 F HN -0.256 nan 8.300 nan 0.000 0.489 721 D N 8.665 128.919 120.400 -0.245 0.000 2.427 721 D HA 0.333 4.971 4.640 -0.004 0.000 0.226 721 D C -1.898 174.073 176.300 -0.548 0.000 1.076 721 D CA -2.382 51.423 54.000 -0.324 0.000 0.849 721 D CB 1.456 42.154 40.800 -0.171 0.000 1.052 721 D HN 0.272 nan 8.370 nan 0.000 0.515 722 P HA -0.044 nan 4.420 nan 0.000 0.250 722 P C 0.236 177.406 177.300 -0.218 0.000 1.239 722 P CA 0.398 63.281 63.100 -0.362 0.000 0.756 722 P CB 0.258 31.866 31.700 -0.152 0.000 1.013 723 A N -1.058 121.624 122.820 -0.230 0.000 2.551 723 A HA 0.238 4.556 4.320 -0.004 0.000 0.252 723 A C 1.731 179.192 177.584 -0.204 0.000 1.199 723 A CA -0.064 51.869 52.037 -0.173 0.000 0.972 723 A CB 0.152 19.072 19.000 -0.133 0.000 1.153 723 A HN 0.125 nan 8.150 nan 0.000 0.559 724 K N -0.920 119.308 120.400 -0.287 0.000 2.598 724 K HA 0.153 4.471 4.320 -0.004 0.000 0.214 724 K C -0.600 175.729 176.600 -0.452 0.000 1.575 724 K CA -0.129 55.939 56.287 -0.365 0.000 1.042 724 K CB 0.483 32.717 32.500 -0.442 0.000 1.338 724 K HN 0.451 nan 8.250 nan 0.000 0.590 725 H N 1.038 119.975 119.070 -0.220 0.000 2.499 725 H HA 0.419 4.972 4.556 -0.004 0.000 0.340 725 H C -0.490 174.785 175.328 -0.088 0.000 1.148 725 H CA -0.486 55.480 56.048 -0.138 0.000 1.215 725 H CB 1.406 31.088 29.762 -0.134 0.000 1.529 725 H HN -0.040 nan 8.280 nan 0.000 0.510 726 R N 2.222 122.804 120.500 0.137 0.000 2.562 726 R HA 0.195 4.533 4.340 -0.004 0.000 0.298 726 R C -0.772 175.611 176.300 0.138 0.000 0.961 726 R CA -0.972 55.116 56.100 -0.019 0.000 0.881 726 R CB 1.016 31.224 30.300 -0.153 0.000 1.159 726 R HN 0.570 nan 8.270 nan 0.000 0.450 727 Y N -1.394 118.992 120.300 0.142 0.000 2.334 727 Y HA 0.346 4.893 4.550 -0.004 0.000 0.328 727 Y C 0.182 176.190 175.900 0.181 0.000 1.130 727 Y CA -1.583 56.601 58.100 0.139 0.000 1.163 727 Y CB 0.749 39.211 38.460 0.003 0.000 1.207 727 Y HN 0.435 nan 8.280 nan 0.000 0.471 728 D N 3.003 123.693 120.400 0.483 0.000 2.357 728 D HA 0.073 4.710 4.640 -0.004 0.000 0.265 728 D C 0.989 177.655 176.300 0.610 0.000 1.334 728 D CA 0.624 54.899 54.000 0.459 0.000 0.984 728 D CB 0.986 42.022 40.800 0.393 0.000 1.077 728 D HN 0.887 nan 8.370 nan 0.000 0.514 729 A N 4.007 127.129 122.820 0.504 0.000 2.070 729 A HA -0.166 4.151 4.320 -0.004 0.000 0.220 729 A C 1.681 179.441 177.584 0.293 0.000 1.159 729 A CA 1.000 53.264 52.037 0.378 0.000 0.656 729 A CB -0.090 18.908 19.000 -0.003 0.000 0.800 729 A HN 0.639 nan 8.150 nan 0.000 0.453 730 E N -2.259 118.109 120.200 0.280 0.000 2.423 730 E HA 0.168 4.516 4.350 -0.004 0.000 0.198 730 E C 0.497 177.242 176.600 0.242 0.000 1.038 730 E CA -0.288 56.236 56.400 0.206 0.000 1.011 730 E CB 0.004 29.792 29.700 0.147 0.000 1.118 730 E HN 0.696 nan 8.360 nan 0.000 0.451 731 Y N -1.255 119.172 120.300 0.211 0.000 2.638 731 Y HA 0.123 4.671 4.550 -0.004 0.000 0.275 731 Y C 0.485 176.406 175.900 0.035 0.000 1.122 731 Y CA 0.300 58.464 58.100 0.105 0.000 1.266 731 Y CB 0.355 38.888 38.460 0.122 0.000 1.317 731 Y HN 0.066 nan 8.280 nan 0.000 0.501 732 Y N 0.122 120.440 120.300 0.029 0.000 2.490 732 Y HA 0.174 4.722 4.550 -0.004 0.000 0.281 732 Y C 1.647 177.510 175.900 -0.060 0.000 1.174 732 Y CA 0.673 58.737 58.100 -0.061 0.000 1.295 732 Y CB 0.048 38.520 38.460 0.020 0.000 1.062 732 Y HN 0.165 nan 8.280 nan 0.000 0.522 733 I N -1.574 119.055 120.570 0.098 0.000 3.300 733 I HA -0.012 4.156 4.170 -0.004 0.000 0.279 733 I C 1.896 178.013 176.117 0.000 0.000 1.172 733 I CA 0.513 61.846 61.300 0.055 0.000 1.431 733 I CB 0.424 38.467 38.000 0.072 0.000 1.240 733 I HN -0.068 nan 8.210 nan 0.000 0.453 734 E N 1.133 121.318 120.200 -0.024 0.000 2.216 734 E HA -0.100 4.248 4.350 -0.004 0.000 0.192 734 E C 1.507 178.043 176.600 -0.106 0.000 0.973 734 E CA 0.918 57.294 56.400 -0.040 0.000 0.851 734 E CB 0.143 29.839 29.700 -0.008 0.000 0.804 734 E HN 0.367 nan 8.360 nan 0.000 0.477 735 N N -1.293 117.269 118.700 -0.231 0.000 2.220 735 N HA 0.017 4.755 4.740 -0.004 0.000 0.195 735 N C 1.329 176.565 175.510 -0.457 0.000 1.123 735 N CA 0.218 53.057 53.050 -0.352 0.000 0.874 735 N CB 0.327 38.543 38.487 -0.450 0.000 0.995 735 N HN -0.075 nan 8.380 nan 0.000 0.498 736 Q N -0.810 118.756 119.800 -0.390 0.000 2.579 736 Q HA 0.308 4.646 4.340 -0.004 0.000 0.198 736 Q C 1.468 177.439 176.000 -0.049 0.000 0.769 736 Q CA 0.707 56.324 55.803 -0.309 0.000 0.861 736 Q CB -0.199 28.294 28.738 -0.409 0.000 1.227 736 Q HN 0.100 nan 8.270 nan 0.000 0.615 737 V N 1.483 121.390 119.914 -0.011 0.000 2.427 737 V HA -0.171 3.947 4.120 -0.004 0.000 0.248 737 V C 2.227 178.351 176.094 0.050 0.000 1.051 737 V CA 1.517 63.848 62.300 0.052 0.000 1.048 737 V CB -0.518 31.335 31.823 0.050 0.000 0.666 737 V HN 0.314 nan 8.190 nan 0.000 0.456 738 L N 0.614 121.850 121.223 0.022 0.000 2.023 738 L HA -0.049 4.289 4.340 -0.004 0.000 0.205 738 L C 0.141 177.041 176.870 0.051 0.000 1.073 738 L CA 1.500 56.357 54.840 0.028 0.000 0.745 738 L CB -1.874 40.194 42.059 0.014 0.000 0.900 738 L HN 0.341 nan 8.230 nan 0.000 0.435 739 P HA -0.173 nan 4.420 nan 0.000 0.226 739 P C 1.051 178.467 177.300 0.194 0.000 1.146 739 P CA 1.654 64.803 63.100 0.082 0.000 0.773 739 P CB 0.117 31.823 31.700 0.009 0.000 0.772 740 A N 0.176 123.129 122.820 0.221 0.000 1.975 740 A HA 0.023 4.340 4.320 -0.004 0.000 0.215 740 A C 2.095 179.721 177.584 0.071 0.000 1.170 740 A CA 1.505 53.669 52.037 0.212 0.000 0.656 740 A CB -0.854 18.275 19.000 0.216 0.000 0.821 740 A HN 0.207 nan 8.150 nan 0.000 0.449 741 V N -3.728 116.222 119.914 0.060 0.000 3.605 741 V HA 0.141 4.258 4.120 -0.004 0.000 0.284 741 V C 1.388 177.508 176.094 0.043 0.000 1.386 741 V CA 0.732 63.051 62.300 0.031 0.000 1.053 741 V CB -0.389 31.437 31.823 0.004 0.000 0.857 741 V HN 0.433 nan 8.190 nan 0.000 0.436 742 E N 1.278 121.512 120.200 0.057 0.000 2.072 742 E HA -0.353 3.995 4.350 -0.004 0.000 0.218 742 E C 2.246 178.887 176.600 0.069 0.000 1.051 742 E CA 2.406 58.842 56.400 0.061 0.000 0.880 742 E CB -0.282 29.455 29.700 0.061 0.000 0.783 742 E HN 0.416 nan 8.360 nan 0.000 0.473 743 R N 0.621 121.164 120.500 0.071 0.000 2.103 743 R HA -0.146 4.191 4.340 -0.004 0.000 0.242 743 R C 2.188 178.541 176.300 0.089 0.000 1.142 743 R CA 1.356 57.502 56.100 0.077 0.000 0.960 743 R CB -0.456 29.890 30.300 0.077 0.000 0.858 743 R HN 0.283 nan 8.270 nan 0.000 0.439 744 I N -0.429 120.198 120.570 0.094 0.000 2.133 744 I HA -0.264 3.904 4.170 -0.004 0.000 0.238 744 I C 1.944 178.136 176.117 0.125 0.000 1.074 744 I CA 1.185 62.548 61.300 0.105 0.000 1.342 744 I CB -0.279 37.777 38.000 0.092 0.000 1.053 744 I HN 0.111 nan 8.210 nan 0.000 0.404 745 L N 0.134 121.415 121.223 0.096 0.000 2.201 745 L HA -0.136 4.201 4.340 -0.004 0.000 0.212 745 L C 2.649 179.664 176.870 0.242 0.000 1.105 745 L CA 0.581 55.509 54.840 0.146 0.000 0.775 745 L CB -0.570 41.502 42.059 0.022 0.000 0.913 745 L HN 0.229 nan 8.230 nan 0.000 0.440 746 R N 0.934 121.523 120.500 0.148 0.000 2.115 746 R HA -0.051 4.287 4.340 -0.004 0.000 0.230 746 R C 2.069 178.403 176.300 0.056 0.000 1.111 746 R CA 1.429 57.595 56.100 0.110 0.000 0.976 746 R CB -0.457 29.888 30.300 0.074 0.000 0.870 746 R HN 0.316 nan 8.270 nan 0.000 0.445 747 A N -1.013 121.809 122.820 0.003 0.000 2.209 747 A HA -0.031 4.286 4.320 -0.004 0.000 0.212 747 A C 1.102 178.426 177.584 -0.433 0.000 1.158 747 A CA 0.621 52.542 52.037 -0.192 0.000 0.742 747 A CB -0.344 18.501 19.000 -0.259 0.000 0.790 747 A HN 0.264 nan 8.150 nan 0.000 0.472 748 F N -1.559 118.380 119.950 -0.019 0.000 2.661 748 F HA 0.400 4.924 4.527 -0.004 0.000 0.306 748 F C 1.683 177.509 175.800 0.044 0.000 1.094 748 F CA 0.541 58.554 58.000 0.021 0.000 1.254 748 F CB 0.718 39.737 39.000 0.032 0.000 1.040 748 F HN 0.307 nan 8.300 nan 0.000 0.562 749 G N -0.811 108.039 108.800 0.083 0.000 2.195 749 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.224 749 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.224 749 G C -0.122 174.675 174.900 -0.171 0.000 0.990 749 G CA -0.570 44.478 45.100 -0.086 0.000 0.639 749 G HN 0.229 nan 8.290 nan 0.000 0.514 750 Y N 1.401 121.728 120.300 0.045 0.000 2.310 750 Y HA 0.745 5.293 4.550 -0.004 0.000 0.326 750 Y C 1.250 177.165 175.900 0.025 0.000 1.151 750 Y CA -0.523 57.595 58.100 0.030 0.000 1.195 750 Y CB 0.793 39.269 38.460 0.026 0.000 1.210 750 Y HN 0.145 nan 8.280 nan 0.000 0.483 751 R N 1.159 121.748 120.500 0.148 0.000 2.856 751 R HA 0.364 4.702 4.340 -0.004 0.000 0.258 751 R C 0.883 177.241 176.300 0.097 0.000 1.066 751 R CA -1.070 55.087 56.100 0.095 0.000 1.045 751 R CB 1.240 31.571 30.300 0.052 0.000 1.178 751 R HN 0.644 nan 8.270 nan 0.000 0.499 752 K N 1.230 121.671 120.400 0.068 0.000 2.218 752 K HA -0.227 4.091 4.320 -0.004 0.000 0.205 752 K C 1.338 177.969 176.600 0.053 0.000 1.046 752 K CA 1.693 58.013 56.287 0.055 0.000 0.933 752 K CB 0.063 32.587 32.500 0.041 0.000 0.728 752 K HN 0.542 nan 8.250 nan 0.000 0.454 753 E N 0.952 121.184 120.200 0.053 0.000 2.077 753 E HA -0.171 4.177 4.350 -0.004 0.000 0.193 753 E C 1.244 177.879 176.600 0.059 0.000 0.989 753 E CA 1.044 57.472 56.400 0.047 0.000 0.800 753 E CB -0.051 29.672 29.700 0.039 0.000 0.746 753 E HN 0.336 nan 8.360 nan 0.000 0.452 754 D N 0.237 120.690 120.400 0.088 0.000 2.363 754 D HA -0.015 4.623 4.640 -0.004 0.000 0.226 754 D C 1.626 177.987 176.300 0.101 0.000 1.020 754 D CA 0.587 54.661 54.000 0.124 0.000 0.892 754 D CB 0.331 41.271 40.800 0.233 0.000 0.900 754 D HN 0.228 nan 8.370 nan 0.000 0.531 755 L N -0.334 120.930 121.223 0.068 0.000 2.575 755 L HA 0.156 4.494 4.340 -0.004 0.000 0.228 755 L C 1.295 178.179 176.870 0.022 0.000 1.075 755 L CA -0.029 54.829 54.840 0.030 0.000 0.867 755 L CB 0.319 42.393 42.059 0.024 0.000 1.097 755 L HN -0.225 nan 8.230 nan 0.000 0.485 756 R N 0.000 120.518 120.500 0.030 0.000 2.786 756 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 756 R CA 0.000 56.115 56.100 0.025 0.000 0.921 756 R CB 0.000 30.316 30.300 0.027 0.000 0.687 756 R HN 0.000 nan 8.270 nan 0.000 0.535