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 2g27_1_B DATA FIRST_RESID 3 DATA SEQUENCE SSVILTNYMD TQYYGEIGIG TPPQTFKVVF DTGSSNVWVP SSKcSRLYTA DATA SEQUENCE cVYHKLFDAS DSSSYKHNGT ELTLRYSTGT VSGFLSQDII TVGGITVTQM DATA SEQUENCE FGEVTEMPAL PFMLAEFDGV VGMGFIEQAI GRVTPIFDNI ISQGVLKEDV DATA SEQUENCE FSFYYNRDSX XXLGGQIVLG GSDPQHYEGN FHYINLIKTG VWQIQMKGVS DATA SEQUENCE VGSSTLLcED GcLALVDTGA SYISGSTSSI EKLMEALGAK KRLFDYVVKc DATA SEQUENCE NEGPTLPDIS FHLGGKEYTL TSADYVFQES YSSKKLcTLA IHAMDIPPPT DATA SEQUENCE GPTWALGATF IRKFYTEFDR RNNRIGFALA R 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.608 174.600 0.013 0.000 1.055 3 S CA 0.000 58.217 58.200 0.028 0.000 1.107 3 S CB 0.000 63.211 63.200 0.019 0.000 0.593 4 S N 3.040 118.744 115.700 0.007 0.000 2.745 4 S HA 0.909 5.379 4.470 -0.000 0.000 0.292 4 S C -0.482 174.087 174.600 -0.052 0.000 1.133 4 S CA -0.432 57.757 58.200 -0.019 0.000 0.998 4 S CB 1.678 64.892 63.200 0.024 0.000 1.087 4 S HN 1.785 nan 8.310 nan 0.000 0.551 5 V N 1.503 121.359 119.914 -0.097 0.000 2.653 5 V HA 0.460 4.580 4.120 -0.000 0.000 0.298 5 V C -1.663 174.385 176.094 -0.077 0.000 1.097 5 V CA -0.803 61.437 62.300 -0.099 0.000 0.908 5 V CB 1.259 32.955 31.823 -0.212 0.000 1.024 5 V HN 0.925 nan 8.190 nan 0.000 0.435 6 I N 7.452 128.016 120.570 -0.010 0.000 2.533 6 I HA 0.265 4.435 4.170 -0.000 0.000 0.284 6 I C 0.363 176.479 176.117 -0.002 0.000 1.109 6 I CA 0.639 61.946 61.300 0.011 0.000 1.412 6 I CB 0.682 38.701 38.000 0.032 0.000 1.396 6 I HN 0.470 nan 8.210 nan 0.000 0.543 7 L N 5.807 127.024 121.223 -0.011 0.000 2.360 7 L HA 0.500 4.840 4.340 -0.000 0.000 0.271 7 L C 0.195 176.986 176.870 -0.132 0.000 1.057 7 L CA -0.583 54.228 54.840 -0.049 0.000 0.803 7 L CB 1.274 43.339 42.059 0.010 0.000 1.207 7 L HN 0.485 nan 8.230 nan 0.000 0.445 8 T N 1.426 115.772 114.554 -0.345 0.000 2.779 8 T HA 0.185 4.535 4.350 -0.000 0.000 0.280 8 T C -0.242 174.139 174.700 -0.530 0.000 0.987 8 T CA -0.478 61.356 62.100 -0.443 0.000 0.966 8 T CB 0.836 69.314 68.868 -0.650 0.000 0.933 8 T HN 0.525 nan 8.240 nan 0.000 0.442 9 N N 2.581 121.071 118.700 -0.350 0.000 2.426 9 N HA 0.205 4.945 4.740 -0.000 0.000 0.257 9 N C -1.322 174.029 175.510 -0.266 0.000 1.002 9 N CA -0.472 52.265 53.050 -0.520 0.000 0.942 9 N CB 0.533 38.762 38.487 -0.431 0.000 1.112 9 N HN 0.560 nan 8.380 nan 0.000 0.499 10 Y N 6.176 126.277 120.300 -0.332 0.000 2.595 10 Y HA 0.245 4.795 4.550 -0.000 0.000 0.336 10 Y C 0.307 176.116 175.900 -0.151 0.000 0.996 10 Y CA -0.428 57.605 58.100 -0.111 0.000 1.260 10 Y CB 0.119 38.638 38.460 0.099 0.000 1.108 10 Y HN 0.702 nan 8.280 nan 0.000 0.509 11 M N 4.621 123.917 119.600 -0.508 0.000 2.503 11 M HA -0.369 4.111 4.480 -0.000 0.000 0.199 11 M C 0.014 176.163 176.300 -0.252 0.000 0.466 11 M CA 1.425 56.450 55.300 -0.459 0.000 0.510 11 M CB -1.195 30.961 32.600 -0.740 0.000 1.858 11 M HN 0.740 nan 8.290 nan 0.000 0.799 12 D N -2.227 118.047 120.400 -0.210 0.000 3.059 12 D HA -0.187 4.453 4.640 -0.000 0.000 0.213 12 D C 1.061 177.416 176.300 0.091 0.000 1.144 12 D CA 2.088 56.101 54.000 0.022 0.000 0.975 12 D CB -1.136 39.872 40.800 0.346 0.000 1.125 12 D HN 0.845 nan 8.370 nan 0.000 0.412 13 T N -4.132 110.367 114.554 -0.091 0.000 3.003 13 T HA 0.251 4.601 4.350 -0.000 0.000 0.261 13 T C 0.492 175.184 174.700 -0.014 0.000 1.003 13 T CA -0.211 61.859 62.100 -0.050 0.000 0.917 13 T CB 0.750 69.577 68.868 -0.068 0.000 1.084 13 T HN 0.121 nan 8.240 nan 0.000 0.522 14 Q N 0.460 120.211 119.800 -0.082 0.000 2.309 14 Q HA 0.408 4.748 4.340 -0.000 0.000 0.254 14 Q C -2.068 173.830 176.000 -0.171 0.000 0.938 14 Q CA -0.592 55.250 55.803 0.064 0.000 0.789 14 Q CB 2.007 30.971 28.738 0.377 0.000 1.313 14 Q HN 0.423 nan 8.270 nan 0.000 0.438 15 Y N 2.427 122.664 120.300 -0.105 0.000 2.328 15 Y HA 0.492 5.042 4.550 -0.000 0.000 0.333 15 Y C -0.734 175.110 175.900 -0.093 0.000 0.958 15 Y CA -0.867 57.056 58.100 -0.296 0.000 1.167 15 Y CB 1.079 38.990 38.460 -0.914 0.000 1.151 15 Y HN 0.475 nan 8.280 nan 0.000 0.470 16 Y N 0.123 120.404 120.300 -0.031 0.000 2.544 16 Y HA 0.933 5.483 4.550 -0.000 0.000 0.342 16 Y C -0.426 175.550 175.900 0.127 0.000 1.062 16 Y CA -1.879 56.217 58.100 -0.006 0.000 1.023 16 Y CB 1.128 39.456 38.460 -0.221 0.000 1.308 16 Y HN 0.649 nan 8.280 nan 0.000 0.457 17 G N 0.976 109.995 108.800 0.366 0.000 2.735 17 G HA2 0.629 4.589 3.960 -0.000 0.000 0.301 17 G HA3 0.629 4.589 3.960 -0.000 0.000 0.301 17 G C -1.508 173.610 174.900 0.362 0.000 1.279 17 G CA -1.167 44.116 45.100 0.304 0.000 1.019 17 G HN 0.846 nan 8.290 nan 0.000 0.497 18 E N -1.347 119.015 120.200 0.270 0.000 2.235 18 E HA 0.682 5.032 4.350 -0.000 0.000 0.265 18 E C -0.123 176.608 176.600 0.218 0.000 0.940 18 E CA -0.893 55.647 56.400 0.234 0.000 0.819 18 E CB 2.081 31.888 29.700 0.179 0.000 1.206 18 E HN 0.715 nan 8.360 nan 0.000 0.409 19 I N -2.512 118.163 120.570 0.174 0.000 3.145 19 I HA 0.899 5.069 4.170 -0.000 0.000 0.313 19 I C -0.197 175.985 176.117 0.108 0.000 1.122 19 I CA -1.486 59.890 61.300 0.128 0.000 0.987 19 I CB 2.339 40.378 38.000 0.064 0.000 1.236 19 I HN 0.593 nan 8.210 nan 0.000 0.453 20 G N 2.923 111.756 108.800 0.056 0.000 2.452 20 G HA2 0.777 4.737 3.960 -0.000 0.000 0.324 20 G HA3 0.777 4.737 3.960 -0.000 0.000 0.324 20 G C -1.170 173.719 174.900 -0.018 0.000 1.214 20 G CA -0.744 44.383 45.100 0.045 0.000 0.947 20 G HN 0.605 nan 8.290 nan 0.000 0.478 21 I N 1.326 121.894 120.570 -0.004 0.000 2.548 21 I HA 0.620 4.790 4.170 -0.000 0.000 0.287 21 I C 0.493 176.605 176.117 -0.008 0.000 1.103 21 I CA -0.247 60.967 61.300 -0.142 0.000 1.049 21 I CB 1.878 39.609 38.000 -0.449 0.000 1.232 21 I HN 1.100 nan 8.210 nan 0.000 0.429 22 G N 4.103 112.911 108.800 0.014 0.000 2.685 22 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.387 22 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.387 22 G C -0.657 174.312 174.900 0.114 0.000 1.324 22 G CA -0.804 44.380 45.100 0.141 0.000 0.878 22 G HN 0.558 nan 8.290 nan 0.000 0.527 23 T N 2.993 117.627 114.554 0.134 0.000 2.892 23 T HA 0.624 4.974 4.350 -0.000 0.000 0.311 23 T C -2.524 172.231 174.700 0.093 0.000 1.033 23 T CA -0.621 61.536 62.100 0.095 0.000 0.991 23 T CB 2.060 70.979 68.868 0.084 0.000 0.981 23 T HN 0.533 nan 8.240 nan 0.000 0.457 24 P HA 0.266 nan 4.420 nan 0.000 0.272 24 P C -2.490 174.858 177.300 0.079 0.000 1.230 24 P CA -1.516 61.622 63.100 0.063 0.000 0.788 24 P CB -0.202 31.526 31.700 0.047 0.000 0.949 25 P HA 0.092 nan 4.420 nan 0.000 0.271 25 P C -0.868 176.471 177.300 0.065 0.000 1.218 25 P CA 0.098 63.237 63.100 0.065 0.000 0.780 25 P CB 0.628 32.351 31.700 0.038 0.000 0.901 26 Q N 0.671 120.528 119.800 0.094 0.000 2.372 26 Q HA 0.272 4.612 4.340 -0.000 0.000 0.259 26 Q C -0.328 175.631 176.000 -0.068 0.000 0.993 26 Q CA -0.370 55.452 55.803 0.033 0.000 0.854 26 Q CB 1.021 29.867 28.738 0.181 0.000 1.231 26 Q HN 0.371 nan 8.270 nan 0.000 0.462 27 T N 3.196 117.659 114.554 -0.152 0.000 2.870 27 T HA 0.299 4.649 4.350 -0.000 0.000 0.300 27 T C -0.612 173.884 174.700 -0.340 0.000 0.989 27 T CA 0.383 62.410 62.100 -0.122 0.000 1.139 27 T CB 0.150 68.987 68.868 -0.052 0.000 0.920 27 T HN 0.230 nan 8.240 nan 0.000 0.537 28 F N 1.516 121.477 119.950 0.019 0.000 2.551 28 F HA 0.433 4.960 4.527 -0.000 0.000 0.316 28 F C 0.458 176.297 175.800 0.065 0.000 1.089 28 F CA -1.209 56.809 58.000 0.029 0.000 0.915 28 F CB 1.832 40.818 39.000 -0.025 0.000 1.186 28 F HN 0.255 nan 8.300 nan 0.000 0.456 29 K N 2.963 123.534 120.400 0.286 0.000 2.285 29 K HA 0.587 4.907 4.320 -0.000 0.000 0.286 29 K C -0.857 175.900 176.600 0.261 0.000 1.072 29 K CA -0.452 56.011 56.287 0.293 0.000 0.913 29 K CB 1.094 33.749 32.500 0.257 0.000 1.067 29 K HN 0.460 nan 8.250 nan 0.000 0.479 30 V N -0.278 119.727 119.914 0.152 0.000 3.040 30 V HA 0.576 4.696 4.120 -0.000 0.000 0.312 30 V C -0.720 175.192 176.094 -0.303 0.000 1.115 30 V CA -1.040 61.226 62.300 -0.057 0.000 0.998 30 V CB 2.010 33.684 31.823 -0.249 0.000 1.042 30 V HN 0.316 nan 8.190 nan 0.000 0.433 31 V N 3.142 122.779 119.914 -0.462 0.000 2.394 31 V HA 0.493 4.613 4.120 -0.000 0.000 0.282 31 V C -0.621 175.297 176.094 -0.293 0.000 1.031 31 V CA -0.190 61.857 62.300 -0.422 0.000 0.881 31 V CB 1.185 32.567 31.823 -0.734 0.000 0.982 31 V HN 0.729 nan 8.190 nan 0.000 0.451 32 F N 3.789 123.801 119.950 0.104 0.000 2.404 32 F HA 0.334 4.861 4.527 -0.000 0.000 0.359 32 F C 0.417 176.312 175.800 0.158 0.000 1.134 32 F CA -0.621 57.475 58.000 0.160 0.000 1.160 32 F CB 0.523 39.664 39.000 0.235 0.000 1.186 32 F HN 0.456 nan 8.300 nan 0.000 0.526 33 D N 1.867 122.348 120.400 0.134 0.000 2.414 33 D HA 0.138 4.778 4.640 -0.000 0.000 0.232 33 D C 0.973 177.273 176.300 -0.000 0.000 1.070 33 D CA -0.468 53.563 54.000 0.053 0.000 0.839 33 D CB 1.094 41.940 40.800 0.077 0.000 1.079 33 D HN 0.518 nan 8.370 nan 0.000 0.521 34 T N 0.143 114.607 114.554 -0.149 0.000 3.160 34 T HA 0.093 4.443 4.350 -0.000 0.000 0.257 34 T C 1.642 176.427 174.700 0.141 0.000 1.147 34 T CA 0.366 62.375 62.100 -0.152 0.000 1.064 34 T CB 0.093 68.535 68.868 -0.709 0.000 0.949 34 T HN 0.339 nan 8.240 nan 0.000 0.526 35 G N 1.011 109.876 108.800 0.108 0.000 2.838 35 G HA2 0.327 4.287 3.960 -0.000 0.000 0.210 35 G HA3 0.327 4.287 3.960 -0.000 0.000 0.210 35 G C 0.577 175.587 174.900 0.184 0.000 1.153 35 G CA 0.263 45.463 45.100 0.166 0.000 0.778 35 G HN 0.763 nan 8.290 nan 0.000 0.539 36 S N -1.693 114.113 115.700 0.176 0.000 2.704 36 S HA 0.656 5.126 4.470 -0.000 0.000 0.296 36 S C 0.193 174.889 174.600 0.160 0.000 1.138 36 S CA -0.014 58.303 58.200 0.195 0.000 0.875 36 S CB 2.026 65.374 63.200 0.247 0.000 1.151 36 S HN -0.063 nan 8.310 nan 0.000 0.500 37 S N 0.174 115.950 115.700 0.126 0.000 2.733 37 S HA 0.338 4.808 4.470 -0.000 0.000 0.247 37 S C -0.281 174.271 174.600 -0.081 0.000 1.043 37 S CA -0.441 57.786 58.200 0.044 0.000 1.066 37 S CB -0.317 62.917 63.200 0.058 0.000 1.045 37 S HN 0.731 nan 8.310 nan 0.000 0.586 38 N N 0.843 119.429 118.700 -0.190 0.000 2.472 38 N HA 0.542 5.282 4.740 -0.000 0.000 0.289 38 N C -1.114 174.109 175.510 -0.479 0.000 1.156 38 N CA -0.525 52.189 53.050 -0.560 0.000 0.940 38 N CB 1.269 38.959 38.487 -1.328 0.000 1.200 38 N HN -0.126 nan 8.380 nan 0.000 0.511 39 V N 1.807 121.425 119.914 -0.493 0.000 2.350 39 V HA 0.356 4.476 4.120 -0.000 0.000 0.276 39 V C -0.696 175.212 176.094 -0.310 0.000 1.028 39 V CA -0.514 61.619 62.300 -0.280 0.000 0.860 39 V CB 0.069 31.773 31.823 -0.197 0.000 0.990 39 V HN 0.519 nan 8.190 nan 0.000 0.453 40 W N 4.401 125.615 121.300 -0.143 0.000 2.781 40 W HA 0.825 5.485 4.660 -0.000 0.000 0.345 40 W C -0.565 175.809 176.519 -0.242 0.000 1.085 40 W CA -0.590 56.651 57.345 -0.175 0.000 1.198 40 W CB 2.318 31.658 29.460 -0.200 0.000 1.423 40 W HN 0.472 nan 8.180 nan 0.000 0.532 41 V N -0.675 119.246 119.914 0.010 0.000 3.242 41 V HA 0.539 4.659 4.120 -0.000 0.000 0.298 41 V C -3.005 173.045 176.094 -0.073 0.000 1.352 41 V CA -2.892 59.289 62.300 -0.198 0.000 1.052 41 V CB 1.740 33.168 31.823 -0.657 0.000 1.101 41 V HN 0.215 nan 8.190 nan 0.000 0.446 42 P HA 0.380 nan 4.420 nan 0.000 0.281 42 P C -0.371 177.024 177.300 0.159 0.000 1.252 42 P CA 0.323 63.449 63.100 0.044 0.000 0.778 42 P CB 1.175 32.924 31.700 0.083 0.000 0.895 43 S N 1.760 117.540 115.700 0.134 0.000 2.632 43 S HA 0.181 4.651 4.470 -0.000 0.000 0.271 43 S C 1.436 176.132 174.600 0.159 0.000 1.260 43 S CA -0.064 58.252 58.200 0.194 0.000 1.010 43 S CB 0.269 63.588 63.200 0.198 0.000 0.965 43 S HN 0.434 nan 8.310 nan 0.000 0.534 44 S N 2.687 118.462 115.700 0.125 0.000 2.481 44 S HA 0.062 4.532 4.470 -0.000 0.000 0.231 44 S C 1.159 175.797 174.600 0.064 0.000 0.996 44 S CA 0.364 58.608 58.200 0.072 0.000 0.942 44 S CB -0.320 62.884 63.200 0.007 0.000 0.768 44 S HN 0.765 nan 8.310 nan 0.000 0.520 45 K N 0.414 120.872 120.400 0.095 0.000 2.459 45 K HA 0.152 4.472 4.320 -0.000 0.000 0.193 45 K C 0.506 177.165 176.600 0.098 0.000 1.030 45 K CA -0.010 56.331 56.287 0.089 0.000 1.026 45 K CB -0.235 32.338 32.500 0.121 0.000 0.809 45 K HN 0.457 nan 8.250 nan 0.000 0.504 46 c N 3.843 122.505 118.600 0.103 0.000 2.619 46 c HA 0.093 4.663 4.570 -0.000 0.000 0.389 46 c C 0.875 175.051 174.090 0.144 0.000 1.314 46 c CA -0.971 55.419 56.329 0.100 0.000 1.678 46 c CB -1.518 41.030 42.510 0.063 0.000 2.398 46 c HN 0.453 nan 8.230 nan 0.000 0.582 47 S N 6.970 122.790 115.700 0.200 0.000 2.558 47 S HA 0.096 4.566 4.470 -0.000 0.000 0.287 47 S C 1.014 175.726 174.600 0.187 0.000 1.321 47 S CA -0.264 58.040 58.200 0.174 0.000 1.048 47 S CB 0.567 63.870 63.200 0.170 0.000 0.844 47 S HN 0.841 nan 8.310 nan 0.000 0.512 48 R N 1.289 121.828 120.500 0.066 0.000 2.323 48 R HA 0.165 4.505 4.340 -0.000 0.000 0.198 48 R C 0.955 177.237 176.300 -0.031 0.000 0.988 48 R CA 0.214 56.331 56.100 0.027 0.000 1.041 48 R CB -1.161 29.127 30.300 -0.020 0.000 0.926 48 R HN 0.688 nan 8.270 nan 0.000 0.476 49 L N 0.540 121.686 121.223 -0.130 0.000 2.675 49 L HA 0.035 4.375 4.340 -0.000 0.000 0.239 49 L C -0.291 176.296 176.870 -0.472 0.000 1.151 49 L CA 0.362 55.023 54.840 -0.298 0.000 0.905 49 L CB -0.231 41.602 42.059 -0.377 0.000 1.057 49 L HN 0.011 nan 8.230 nan 0.000 0.435 50 Y N -1.305 119.007 120.300 0.019 0.000 2.447 50 Y HA 0.120 4.670 4.550 -0.000 0.000 0.325 50 Y C 1.707 177.639 175.900 0.052 0.000 0.976 50 Y CA -1.012 57.111 58.100 0.039 0.000 1.280 50 Y CB 0.747 39.228 38.460 0.035 0.000 1.104 50 Y HN 0.042 nan 8.280 nan 0.000 0.486 51 T N -1.226 113.427 114.554 0.166 0.000 2.751 51 T HA -0.361 3.989 4.350 -0.000 0.000 0.268 51 T C 2.148 176.987 174.700 0.233 0.000 1.045 51 T CA 1.540 63.746 62.100 0.175 0.000 1.142 51 T CB -0.181 68.796 68.868 0.182 0.000 0.851 51 T HN 0.683 nan 8.240 nan 0.000 0.474 52 A N 0.208 123.184 122.820 0.259 0.000 2.076 52 A HA -0.039 4.281 4.320 -0.000 0.000 0.220 52 A C 2.333 180.102 177.584 0.309 0.000 1.160 52 A CA 1.356 53.564 52.037 0.285 0.000 0.653 52 A CB -1.015 18.113 19.000 0.214 0.000 0.801 52 A HN 0.716 nan 8.150 nan 0.000 0.455 53 c N -1.375 117.354 118.600 0.215 0.000 2.974 53 c HA 0.311 4.881 4.570 -0.000 0.000 0.282 53 c C 1.940 176.065 174.090 0.057 0.000 1.292 53 c CA 0.112 56.536 56.329 0.158 0.000 1.710 53 c CB -0.674 41.914 42.510 0.131 0.000 2.036 53 c HN 0.423 nan 8.230 nan 0.000 0.629 54 V N -1.003 118.883 119.914 -0.046 0.000 3.174 54 V HA 0.013 4.133 4.120 -0.000 0.000 0.254 54 V C 1.051 176.784 176.094 -0.603 0.000 1.120 54 V CA 1.318 63.401 62.300 -0.362 0.000 1.114 54 V CB -0.562 30.911 31.823 -0.585 0.000 0.756 54 V HN 0.578 nan 8.190 nan 0.000 0.467 55 Y N -1.891 118.360 120.300 -0.083 0.000 2.588 55 Y HA 0.426 4.976 4.550 -0.000 0.000 0.247 55 Y C 0.857 176.595 175.900 -0.269 0.000 1.157 55 Y CA -0.781 57.210 58.100 -0.183 0.000 1.215 55 Y CB 0.013 38.324 38.460 -0.248 0.000 1.245 55 Y HN 0.294 nan 8.280 nan 0.000 0.534 56 H N -0.051 119.068 119.070 0.083 0.000 2.544 56 H HA 0.377 4.933 4.556 -0.000 0.000 0.342 56 H C -0.309 175.057 175.328 0.063 0.000 1.185 56 H CA -1.105 54.979 56.048 0.060 0.000 1.264 56 H CB 1.169 30.959 29.762 0.047 0.000 1.607 56 H HN -0.132 nan 8.280 nan 0.000 0.550 57 K N 1.397 121.931 120.400 0.225 0.000 2.270 57 K HA 0.283 4.603 4.320 -0.000 0.000 0.276 57 K C -1.207 175.581 176.600 0.313 0.000 1.023 57 K CA -0.181 56.176 56.287 0.117 0.000 0.955 57 K CB 0.370 32.784 32.500 -0.144 0.000 0.975 57 K HN 0.362 nan 8.250 nan 0.000 0.471 58 L N 4.966 126.344 121.223 0.259 0.000 2.356 58 L HA 0.408 4.748 4.340 -0.000 0.000 0.277 58 L C -0.241 176.909 176.870 0.468 0.000 0.996 58 L CA -0.962 54.084 54.840 0.345 0.000 0.822 58 L CB 1.194 43.365 42.059 0.187 0.000 1.256 58 L HN 0.588 nan 8.230 nan 0.000 0.413 59 F N 3.120 123.339 119.950 0.449 0.000 2.578 59 F HA 0.042 4.569 4.527 -0.000 0.000 0.376 59 F C 0.456 176.394 175.800 0.229 0.000 1.085 59 F CA 0.041 58.301 58.000 0.433 0.000 1.260 59 F CB 0.637 39.825 39.000 0.313 0.000 1.095 59 F HN 0.528 nan 8.300 nan 0.000 0.573 60 D N 5.872 126.116 120.400 -0.260 0.000 2.458 60 D HA 0.255 4.895 4.640 -0.000 0.000 0.258 60 D C 0.809 176.658 176.300 -0.751 0.000 1.134 60 D CA 0.098 53.856 54.000 -0.403 0.000 0.915 60 D CB 1.426 42.146 40.800 -0.134 0.000 1.028 60 D HN 0.751 nan 8.370 nan 0.000 0.508 61 A N 2.387 124.567 122.820 -1.067 0.000 1.997 61 A HA -0.222 4.098 4.320 -0.000 0.000 0.221 61 A C 1.879 179.105 177.584 -0.596 0.000 1.172 61 A CA 2.001 53.443 52.037 -0.992 0.000 0.645 61 A CB -0.409 17.943 19.000 -1.079 0.000 0.813 61 A HN 0.535 nan 8.150 nan 0.000 0.454 62 S N -1.376 114.090 115.700 -0.391 0.000 2.786 62 S HA 0.052 4.522 4.470 -0.000 0.000 0.223 62 S C 0.285 174.815 174.600 -0.116 0.000 0.956 62 S CA 0.713 58.782 58.200 -0.219 0.000 0.961 62 S CB -0.137 62.969 63.200 -0.157 0.000 0.784 62 S HN 0.513 nan 8.310 nan 0.000 0.519 63 D N 0.364 120.708 120.400 -0.093 0.000 2.525 63 D HA 0.165 4.805 4.640 -0.000 0.000 0.231 63 D C -0.399 175.940 176.300 0.066 0.000 1.216 63 D CA 0.001 53.997 54.000 -0.006 0.000 0.813 63 D CB 0.903 41.704 40.800 0.002 0.000 1.108 63 D HN 0.375 nan 8.370 nan 0.000 0.524 64 S N 0.475 116.242 115.700 0.111 0.000 2.410 64 S HA 0.202 4.672 4.470 -0.000 0.000 0.304 64 S C 1.341 176.053 174.600 0.188 0.000 1.095 64 S CA -0.359 57.966 58.200 0.208 0.000 1.089 64 S CB 0.847 64.278 63.200 0.386 0.000 0.968 64 S HN -0.094 nan 8.310 nan 0.000 0.480 65 S N 3.434 119.216 115.700 0.135 0.000 2.420 65 S HA -0.126 4.344 4.470 -0.000 0.000 0.237 65 S C 1.838 176.519 174.600 0.136 0.000 1.023 65 S CA 1.691 59.959 58.200 0.113 0.000 0.991 65 S CB -0.185 63.064 63.200 0.082 0.000 0.792 65 S HN 0.918 nan 8.310 nan 0.000 0.488 66 S N -0.467 115.329 115.700 0.160 0.000 2.535 66 S HA 0.192 4.662 4.470 -0.000 0.000 0.214 66 S C 0.443 175.161 174.600 0.197 0.000 0.980 66 S CA -0.636 57.653 58.200 0.148 0.000 0.907 66 S CB -0.522 62.743 63.200 0.108 0.000 0.790 66 S HN 0.510 nan 8.310 nan 0.000 0.510 67 Y N 3.034 123.433 120.300 0.164 0.000 2.709 67 Y HA 0.278 4.828 4.550 -0.000 0.000 0.348 67 Y C 0.174 176.170 175.900 0.160 0.000 1.267 67 Y CA 0.342 58.572 58.100 0.217 0.000 1.486 67 Y CB 0.357 38.961 38.460 0.240 0.000 1.356 67 Y HN 0.154 nan 8.280 nan 0.000 0.639 68 K N 3.116 123.009 120.400 -0.846 0.000 2.527 68 K HA 0.203 4.523 4.320 -0.000 0.000 0.260 68 K C -1.709 174.428 176.600 -0.771 0.000 0.937 68 K CA -0.892 55.092 56.287 -0.504 0.000 0.826 68 K CB 1.059 33.433 32.500 -0.210 0.000 1.359 68 K HN 0.801 nan 8.250 nan 0.000 0.434 69 H N 2.368 121.272 119.070 -0.276 0.000 2.488 69 H HA 0.413 4.969 4.556 -0.000 0.000 0.347 69 H C -1.121 174.174 175.328 -0.055 0.000 1.174 69 H CA 0.226 56.229 56.048 -0.075 0.000 1.307 69 H CB 1.467 31.299 29.762 0.118 0.000 1.517 69 H HN 0.679 nan 8.280 nan 0.000 0.554 70 N N 1.882 120.459 118.700 -0.205 0.000 5.160 70 N HA -0.020 4.720 4.740 -0.000 0.000 0.154 70 N C -0.953 174.475 175.510 -0.136 0.000 1.159 70 N CA 0.090 53.134 53.050 -0.011 0.000 1.002 70 N CB -0.049 38.399 38.487 -0.065 0.000 1.603 70 N HN 0.839 nan 8.380 nan 0.000 0.997 71 G N 1.500 110.313 108.800 0.022 0.000 3.814 71 G HA2 0.119 4.079 3.960 -0.000 0.000 0.293 71 G HA3 0.119 4.079 3.960 -0.000 0.000 0.293 71 G C 0.085 175.072 174.900 0.145 0.000 1.243 71 G CA -0.001 45.173 45.100 0.123 0.000 1.053 71 G HN 0.424 nan 8.290 nan 0.000 0.562 72 T N 1.560 116.164 114.554 0.082 0.000 2.758 72 T HA 0.079 4.429 4.350 -0.000 0.000 0.281 72 T C 0.590 175.339 174.700 0.082 0.000 0.963 72 T CA 0.242 62.377 62.100 0.058 0.000 1.201 72 T CB 0.833 69.709 68.868 0.013 0.000 0.906 72 T HN 0.393 nan 8.240 nan 0.000 0.528 73 E N 2.788 123.042 120.200 0.090 0.000 2.459 73 E HA 0.191 4.541 4.350 -0.000 0.000 0.264 73 E C -0.577 176.071 176.600 0.081 0.000 1.055 73 E CA 0.321 56.784 56.400 0.105 0.000 0.957 73 E CB 0.301 30.046 29.700 0.076 0.000 0.952 73 E HN 0.485 nan 8.360 nan 0.000 0.448 74 L N 2.279 123.560 121.223 0.097 0.000 2.408 74 L HA 0.543 4.883 4.340 -0.000 0.000 0.268 74 L C -0.535 176.400 176.870 0.108 0.000 0.986 74 L CA -0.736 54.169 54.840 0.108 0.000 0.820 74 L CB 2.525 44.668 42.059 0.139 0.000 1.303 74 L HN 0.386 nan 8.230 nan 0.000 0.411 75 T N 3.807 118.425 114.554 0.106 0.000 2.916 75 T HA 0.678 5.028 4.350 -0.000 0.000 0.298 75 T C -1.191 173.555 174.700 0.077 0.000 1.031 75 T CA -0.502 61.640 62.100 0.070 0.000 0.993 75 T CB 1.863 70.764 68.868 0.054 0.000 1.045 75 T HN 0.136 nan 8.240 nan 0.000 0.454 76 L N 3.825 125.063 121.223 0.025 0.000 2.439 76 L HA 0.499 4.839 4.340 -0.000 0.000 0.270 76 L C -0.022 176.878 176.870 0.051 0.000 0.972 76 L CA -0.853 54.005 54.840 0.029 0.000 0.836 76 L CB 1.824 43.829 42.059 -0.089 0.000 1.255 76 L HN 0.668 nan 8.230 nan 0.000 0.404 77 R N 2.891 123.442 120.500 0.084 0.000 2.825 77 R HA 0.163 4.503 4.340 -0.000 0.000 0.261 77 R C -0.677 175.703 176.300 0.133 0.000 1.341 77 R CA -0.521 55.633 56.100 0.089 0.000 1.353 77 R CB -0.466 29.872 30.300 0.062 0.000 1.191 77 R HN 0.512 nan 8.270 nan 0.000 0.590 78 Y N 3.357 123.672 120.300 0.026 0.000 2.736 78 Y HA 0.016 4.566 4.550 -0.000 0.000 0.339 78 Y C -0.007 175.913 175.900 0.033 0.000 1.301 78 Y CA -0.735 57.389 58.100 0.040 0.000 1.676 78 Y CB -0.165 38.343 38.460 0.080 0.000 1.725 78 Y HN 0.731 nan 8.280 nan 0.000 0.466 79 S N 2.581 118.165 115.700 -0.193 0.000 4.130 79 S HA -0.316 4.154 4.470 -0.000 0.000 0.224 79 S C 0.692 175.176 174.600 -0.193 0.000 0.681 79 S CA 1.119 59.191 58.200 -0.214 0.000 1.328 79 S CB -1.712 61.306 63.200 -0.302 0.000 1.885 79 S HN 1.405 nan 8.310 nan 0.000 0.366 80 T N 0.464 114.987 114.554 -0.051 0.000 5.397 80 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 80 T C 0.714 175.468 174.700 0.090 0.000 2.216 80 T CA 1.325 63.430 62.100 0.008 0.000 3.795 80 T CB -1.809 67.049 68.868 -0.017 0.000 0.358 80 T HN 2.322 nan 8.240 nan 0.000 0.928 81 G N 1.635 110.504 108.800 0.114 0.000 2.428 81 G HA2 0.419 4.379 3.960 -0.000 0.000 0.293 81 G HA3 0.419 4.379 3.960 -0.000 0.000 0.293 81 G C 1.035 176.005 174.900 0.116 0.000 1.059 81 G CA 0.761 45.984 45.100 0.205 0.000 1.194 81 G HN 0.747 nan 8.290 nan 0.000 0.435 82 T N 0.658 115.271 114.554 0.098 0.000 2.898 82 T HA 0.028 4.378 4.350 -0.000 0.000 0.241 82 T C 1.409 176.098 174.700 -0.017 0.000 1.024 82 T CA 0.592 62.720 62.100 0.048 0.000 1.174 82 T CB -0.601 68.306 68.868 0.065 0.000 0.873 82 T HN 1.438 nan 8.240 nan 0.000 0.422 83 V N 2.232 122.091 119.914 -0.092 0.000 4.391 83 V HA -0.069 4.051 4.120 -0.000 0.000 0.414 83 V C -0.574 175.414 176.094 -0.177 0.000 1.205 83 V CA 0.866 63.023 62.300 -0.239 0.000 1.719 83 V CB -0.997 30.587 31.823 -0.399 0.000 1.774 83 V HN 0.845 nan 8.190 nan 0.000 0.466 84 S N 4.239 119.836 115.700 -0.171 0.000 2.569 84 S HA 1.012 5.482 4.470 -0.000 0.000 0.280 84 S C 0.113 174.697 174.600 -0.028 0.000 1.111 84 S CA -0.079 58.083 58.200 -0.063 0.000 0.887 84 S CB 2.058 65.246 63.200 -0.021 0.000 1.095 84 S HN 1.773 nan 8.310 nan 0.000 0.476 85 G N 0.793 109.635 108.800 0.070 0.000 2.488 85 G HA2 0.634 4.594 3.960 -0.000 0.000 0.301 85 G HA3 0.634 4.594 3.960 -0.000 0.000 0.301 85 G C -2.051 172.964 174.900 0.191 0.000 1.339 85 G CA -0.732 44.445 45.100 0.128 0.000 0.803 85 G HN 0.695 nan 8.290 nan 0.000 0.482 86 F N -0.894 119.041 119.950 -0.023 0.000 2.577 86 F HA 0.852 5.379 4.527 -0.000 0.000 0.318 86 F C -0.180 175.526 175.800 -0.156 0.000 1.065 86 F CA -1.673 56.286 58.000 -0.069 0.000 0.929 86 F CB 0.915 39.874 39.000 -0.068 0.000 1.237 86 F HN 0.480 nan 8.300 nan 0.000 0.468 87 L N 1.674 122.802 121.223 -0.158 0.000 2.473 87 L HA 0.477 4.817 4.340 -0.000 0.000 0.265 87 L C 0.354 176.952 176.870 -0.452 0.000 1.243 87 L CA 0.412 55.052 54.840 -0.334 0.000 0.822 87 L CB 0.778 42.717 42.059 -0.200 0.000 1.101 87 L HN 0.931 nan 8.230 nan 0.000 0.507 88 S N -1.057 114.284 115.700 -0.600 0.000 2.656 88 S HA 0.359 4.829 4.470 -0.000 0.000 0.265 88 S C -1.662 172.598 174.600 -0.567 0.000 1.132 88 S CA -0.735 57.075 58.200 -0.650 0.000 0.819 88 S CB 1.825 64.506 63.200 -0.864 0.000 1.119 88 S HN 0.582 nan 8.310 nan 0.000 0.476 89 Q N 0.546 120.134 119.800 -0.354 0.000 2.377 89 Q HA 0.664 5.004 4.340 -0.000 0.000 0.279 89 Q C -2.363 173.720 176.000 0.139 0.000 1.049 89 Q CA -0.491 55.291 55.803 -0.035 0.000 0.825 89 Q CB 2.044 30.711 28.738 -0.118 0.000 1.401 89 Q HN 0.680 nan 8.270 nan 0.000 0.404 90 D N 0.856 121.380 120.400 0.207 0.000 2.926 90 D HA 0.213 4.853 4.640 -0.000 0.000 0.282 90 D C -1.351 174.952 176.300 0.004 0.000 1.201 90 D CA -0.435 53.643 54.000 0.131 0.000 0.735 90 D CB 0.988 41.922 40.800 0.222 0.000 1.257 90 D HN 0.630 nan 8.370 nan 0.000 0.428 91 I N -0.041 120.519 120.570 -0.017 0.000 2.365 91 I HA 0.546 4.716 4.170 -0.000 0.000 0.291 91 I C -0.148 175.902 176.117 -0.112 0.000 1.004 91 I CA -0.486 60.783 61.300 -0.051 0.000 1.311 91 I CB 0.763 38.754 38.000 -0.016 0.000 1.401 91 I HN 0.200 nan 8.210 nan 0.000 0.491 92 I N 5.001 125.488 120.570 -0.139 0.000 2.493 92 I HA 0.363 4.533 4.170 -0.000 0.000 0.298 92 I C 0.053 176.123 176.117 -0.078 0.000 0.998 92 I CA -0.463 60.740 61.300 -0.162 0.000 1.137 92 I CB 2.182 40.048 38.000 -0.224 0.000 1.310 92 I HN 0.605 nan 8.210 nan 0.000 0.445 93 T N 5.081 119.608 114.554 -0.045 0.000 2.794 93 T HA 0.525 4.875 4.350 -0.000 0.000 0.280 93 T C -0.472 174.240 174.700 0.020 0.000 0.987 93 T CA -0.422 61.673 62.100 -0.009 0.000 0.993 93 T CB 1.464 70.335 68.868 0.005 0.000 0.939 93 T HN 0.236 nan 8.240 nan 0.000 0.449 94 V N 2.527 122.458 119.914 0.027 0.000 2.419 94 V HA 0.591 4.711 4.120 -0.000 0.000 0.287 94 V C 0.864 176.975 176.094 0.028 0.000 1.017 94 V CA -0.714 61.622 62.300 0.059 0.000 0.844 94 V CB 1.144 33.018 31.823 0.085 0.000 1.011 94 V HN 1.177 nan 8.190 nan 0.000 0.429 95 G N 3.459 112.276 108.800 0.028 0.000 2.356 95 G HA2 0.072 4.032 3.960 -0.000 0.000 0.296 95 G HA3 0.072 4.032 3.960 -0.000 0.000 0.296 95 G C 1.269 176.177 174.900 0.012 0.000 1.022 95 G CA 1.083 46.190 45.100 0.011 0.000 0.961 95 G HN 2.281 nan 8.290 nan 0.000 0.510 96 G N -1.313 107.496 108.800 0.015 0.000 2.299 96 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.237 96 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.237 96 G C 0.606 175.509 174.900 0.005 0.000 1.027 96 G CA 0.347 45.454 45.100 0.011 0.000 0.619 96 G HN 1.268 nan 8.290 nan 0.000 0.513 97 I N 2.629 123.200 120.570 0.002 0.000 2.474 97 I HA 0.476 4.646 4.170 -0.000 0.000 0.287 97 I C 0.860 176.970 176.117 -0.011 0.000 1.048 97 I CA 0.585 61.880 61.300 -0.008 0.000 1.383 97 I CB 1.420 39.412 38.000 -0.013 0.000 1.412 97 I HN 0.365 nan 8.210 nan 0.000 0.531 98 T N 3.797 118.340 114.554 -0.018 0.000 2.861 98 T HA 0.701 5.051 4.350 -0.000 0.000 0.287 98 T C -0.884 173.796 174.700 -0.034 0.000 1.003 98 T CA -0.763 61.323 62.100 -0.024 0.000 0.977 98 T CB 1.945 70.803 68.868 -0.016 0.000 0.996 98 T HN 0.367 nan 8.240 nan 0.000 0.448 99 V N 2.061 121.949 119.914 -0.044 0.000 2.932 99 V HA 0.579 4.699 4.120 -0.000 0.000 0.307 99 V C -0.320 175.743 176.094 -0.051 0.000 1.147 99 V CA -0.542 61.728 62.300 -0.050 0.000 0.951 99 V CB 2.594 34.379 31.823 -0.063 0.000 1.031 99 V HN 1.163 nan 8.190 nan 0.000 0.426 100 T N 5.218 119.747 114.554 -0.041 0.000 2.751 100 T HA 0.344 4.694 4.350 -0.000 0.000 0.290 100 T C -0.358 174.320 174.700 -0.037 0.000 0.919 100 T CA 0.493 62.573 62.100 -0.033 0.000 1.136 100 T CB 0.449 69.303 68.868 -0.023 0.000 0.875 100 T HN 0.711 nan 8.240 nan 0.000 0.532 101 Q N 3.318 123.097 119.800 -0.034 0.000 2.387 101 Q HA 0.668 5.008 4.340 -0.000 0.000 0.273 101 Q C -1.002 175.030 176.000 0.055 0.000 1.089 101 Q CA -0.866 54.921 55.803 -0.026 0.000 0.824 101 Q CB 1.632 30.327 28.738 -0.070 0.000 1.367 101 Q HN 0.586 nan 8.270 nan 0.000 0.443 102 M N 4.206 123.813 119.600 0.012 0.000 2.088 102 M HA 0.551 5.031 4.480 -0.000 0.000 0.346 102 M C -1.673 174.614 176.300 -0.022 0.000 1.111 102 M CA -0.386 54.901 55.300 -0.022 0.000 1.017 102 M CB 0.405 32.943 32.600 -0.104 0.000 1.568 102 M HN 0.534 nan 8.290 nan 0.000 0.445 103 F N 2.423 122.198 119.950 -0.291 0.000 2.593 103 F HA 0.979 5.506 4.527 -0.000 0.000 0.320 103 F C -0.160 175.396 175.800 -0.406 0.000 1.060 103 F CA -1.802 55.969 58.000 -0.381 0.000 0.940 103 F CB 0.758 39.531 39.000 -0.378 0.000 1.268 103 F HN 0.521 nan 8.300 nan 0.000 0.475 104 G N 0.977 109.452 108.800 -0.542 0.000 2.343 104 G HA2 0.478 4.438 3.960 -0.000 0.000 0.319 104 G HA3 0.478 4.438 3.960 -0.000 0.000 0.319 104 G C -1.260 173.447 174.900 -0.321 0.000 1.126 104 G CA -0.728 44.050 45.100 -0.537 0.000 0.889 104 G HN 0.706 nan 8.290 nan 0.000 0.457 105 E N 1.590 121.450 120.200 -0.566 0.000 2.167 105 E HA 0.252 4.602 4.350 -0.000 0.000 0.284 105 E C -0.187 176.304 176.600 -0.183 0.000 1.016 105 E CA -0.501 55.691 56.400 -0.348 0.000 0.817 105 E CB 2.181 31.540 29.700 -0.568 0.000 1.080 105 E HN 0.197 nan 8.360 nan 0.000 0.397 106 V N 3.104 122.999 119.914 -0.032 0.000 2.686 106 V HA 0.001 4.121 4.120 -0.000 0.000 0.295 106 V C 1.389 177.465 176.094 -0.030 0.000 1.055 106 V CA 0.463 62.722 62.300 -0.068 0.000 1.050 106 V CB 1.158 32.858 31.823 -0.205 0.000 0.984 106 V HN 0.920 nan 8.190 nan 0.000 0.482 107 T N -0.063 114.466 114.554 -0.041 0.000 2.978 107 T HA 0.244 4.594 4.350 -0.000 0.000 0.248 107 T C 0.213 174.805 174.700 -0.181 0.000 1.018 107 T CA 0.174 62.269 62.100 -0.008 0.000 1.026 107 T CB 0.142 69.062 68.868 0.088 0.000 1.032 107 T HN 0.819 nan 8.240 nan 0.000 0.485 108 E N 1.479 121.440 120.200 -0.398 0.000 2.343 108 E HA 0.551 4.901 4.350 -0.000 0.000 0.286 108 E C -1.009 175.118 176.600 -0.789 0.000 0.915 108 E CA -1.106 54.689 56.400 -1.008 0.000 0.784 108 E CB 1.714 31.016 29.700 -0.663 0.000 1.251 108 E HN 0.524 nan 8.360 nan 0.000 0.407 109 M N 0.216 119.296 119.600 -0.868 0.000 2.413 109 M HA 0.573 5.053 4.480 -0.000 0.000 0.287 109 M C -3.079 173.216 176.300 -0.008 0.000 1.186 109 M CA -2.070 53.005 55.300 -0.374 0.000 0.927 109 M CB 2.122 34.402 32.600 -0.533 0.000 1.715 109 M HN 0.099 nan 8.290 nan 0.000 0.478 110 P HA 0.014 nan 4.420 nan 0.000 0.269 110 P C 0.209 177.678 177.300 0.283 0.000 1.200 110 P CA 0.580 63.845 63.100 0.275 0.000 0.779 110 P CB 0.455 32.324 31.700 0.282 0.000 0.841 111 A N 2.730 125.664 122.820 0.189 0.000 1.835 111 A HA -0.083 4.237 4.320 -0.000 0.000 0.215 111 A C 0.932 178.559 177.584 0.071 0.000 1.199 111 A CA 1.276 53.396 52.037 0.138 0.000 0.615 111 A CB -1.102 17.953 19.000 0.092 0.000 0.838 111 A HN 0.486 nan 8.150 nan 0.000 0.444 112 L N 0.497 121.726 121.223 0.010 0.000 2.305 112 L HA 0.253 4.593 4.340 -0.000 0.000 0.281 112 L C -1.574 175.132 176.870 -0.273 0.000 1.085 112 L CA -1.379 53.400 54.840 -0.102 0.000 0.813 112 L CB 1.496 43.515 42.059 -0.067 0.000 1.157 112 L HN 0.276 nan 8.230 nan 0.000 0.436 113 P HA 0.074 nan 4.420 nan 0.000 0.282 113 P C 1.124 178.174 177.300 -0.416 0.000 1.327 113 P CA 0.071 62.923 63.100 -0.414 0.000 0.949 113 P CB 0.311 31.823 31.700 -0.313 0.000 1.445 114 F N -0.614 119.281 119.950 -0.092 0.000 2.481 114 F HA -0.088 4.439 4.527 -0.000 0.000 0.297 114 F C 2.326 178.076 175.800 -0.083 0.000 1.095 114 F CA 0.694 58.579 58.000 -0.192 0.000 1.465 114 F CB -0.788 38.078 39.000 -0.223 0.000 1.098 114 F HN -0.102 nan 8.300 nan 0.000 0.585 115 M N -0.607 119.037 119.600 0.074 0.000 2.501 115 M HA 0.078 4.558 4.480 -0.000 0.000 0.261 115 M C 1.806 178.122 176.300 0.028 0.000 1.129 115 M CA 0.995 56.363 55.300 0.114 0.000 1.126 115 M CB -0.159 32.493 32.600 0.086 0.000 1.359 115 M HN 0.260 nan 8.290 nan 0.000 0.471 116 L N -0.364 120.837 121.223 -0.036 0.000 2.446 116 L HA 0.172 4.512 4.340 -0.000 0.000 0.219 116 L C 1.119 177.940 176.870 -0.083 0.000 1.116 116 L CA -0.338 54.473 54.840 -0.048 0.000 0.844 116 L CB -0.515 41.523 42.059 -0.034 0.000 0.970 116 L HN 0.051 nan 8.230 nan 0.000 0.457 117 A N 0.753 123.466 122.820 -0.178 0.000 2.438 117 A HA 0.066 4.386 4.320 -0.000 0.000 0.280 117 A C 1.162 178.560 177.584 -0.310 0.000 1.160 117 A CA -0.223 51.551 52.037 -0.438 0.000 0.821 117 A CB 0.071 18.384 19.000 -1.144 0.000 1.101 117 A HN 0.197 nan 8.150 nan 0.000 0.515 118 E N 1.682 121.725 120.200 -0.262 0.000 2.401 118 E HA -0.091 4.259 4.350 -0.000 0.000 0.199 118 E C 0.072 176.489 176.600 -0.306 0.000 1.023 118 E CA 0.661 56.861 56.400 -0.333 0.000 0.859 118 E CB -0.300 29.100 29.700 -0.500 0.000 0.780 118 E HN 0.783 nan 8.360 nan 0.000 0.523 119 F N -0.874 118.813 119.950 -0.438 0.000 2.457 119 F HA 0.414 4.941 4.527 -0.000 0.000 0.330 119 F C 0.974 176.717 175.800 -0.094 0.000 1.069 119 F CA -1.302 56.455 58.000 -0.405 0.000 1.009 119 F CB 0.507 39.160 39.000 -0.579 0.000 1.276 119 F HN -0.399 nan 8.300 nan 0.000 0.492 120 D N -0.141 120.337 120.400 0.130 0.000 2.183 120 D HA 0.284 4.924 4.640 -0.000 0.000 0.205 120 D C 0.901 177.163 176.300 -0.064 0.000 0.962 120 D CA 1.348 55.380 54.000 0.052 0.000 0.849 120 D CB 0.248 41.276 40.800 0.380 0.000 0.978 120 D HN 0.785 nan 8.370 nan 0.000 0.488 121 G N -0.916 107.972 108.800 0.146 0.000 2.650 121 G HA2 0.486 4.446 3.960 -0.000 0.000 0.310 121 G HA3 0.486 4.446 3.960 -0.000 0.000 0.310 121 G C -1.745 173.284 174.900 0.214 0.000 1.270 121 G CA -0.411 44.745 45.100 0.093 0.000 0.810 121 G HN -0.043 nan 8.290 nan 0.000 0.493 122 V N -0.521 119.459 119.914 0.110 0.000 2.823 122 V HA 0.647 4.767 4.120 -0.000 0.000 0.312 122 V C -0.599 175.462 176.094 -0.055 0.000 1.072 122 V CA -0.674 61.656 62.300 0.049 0.000 0.937 122 V CB 2.079 34.000 31.823 0.163 0.000 1.013 122 V HN 0.593 nan 8.190 nan 0.000 0.430 123 V N 2.989 122.787 119.914 -0.193 0.000 2.284 123 V HA 0.490 4.610 4.120 -0.000 0.000 0.274 123 V C 0.810 176.874 176.094 -0.051 0.000 1.023 123 V CA -0.471 61.719 62.300 -0.183 0.000 0.808 123 V CB 1.267 32.882 31.823 -0.346 0.000 1.035 123 V HN 1.016 nan 8.190 nan 0.000 0.445 124 G N 5.221 114.014 108.800 -0.012 0.000 2.340 124 G HA2 0.279 4.239 3.960 -0.000 0.000 0.245 124 G HA3 0.279 4.239 3.960 -0.000 0.000 0.245 124 G C 0.481 175.380 174.900 -0.001 0.000 1.294 124 G CA -0.221 44.896 45.100 0.029 0.000 0.896 124 G HN 0.530 nan 8.290 nan 0.000 0.522 125 M N 2.820 122.417 119.600 -0.006 0.000 2.484 125 M HA 0.210 4.690 4.480 -0.000 0.000 0.307 125 M C 1.131 177.486 176.300 0.091 0.000 1.149 125 M CA -0.646 54.576 55.300 -0.130 0.000 0.972 125 M CB 0.421 32.832 32.600 -0.314 0.000 1.400 125 M HN 0.526 nan 8.290 nan 0.000 0.508 126 G N -0.050 108.858 108.800 0.179 0.000 2.547 126 G HA2 0.522 4.482 3.960 -0.000 0.000 0.291 126 G HA3 0.522 4.482 3.960 -0.000 0.000 0.291 126 G C -0.717 174.259 174.900 0.127 0.000 1.211 126 G CA -0.488 44.805 45.100 0.322 0.000 0.950 126 G HN 0.124 nan 8.290 nan 0.000 0.504 127 F N -0.440 119.515 119.950 0.008 0.000 2.459 127 F HA 0.184 4.711 4.527 -0.000 0.000 0.346 127 F C 1.782 177.575 175.800 -0.011 0.000 1.128 127 F CA -0.423 57.550 58.000 -0.046 0.000 1.268 127 F CB 1.034 39.930 39.000 -0.173 0.000 1.161 127 F HN 0.287 nan 8.300 nan 0.000 0.583 128 I N 1.273 121.933 120.570 0.150 0.000 2.800 128 I HA -0.260 3.910 4.170 -0.000 0.000 0.266 128 I C 1.466 177.627 176.117 0.073 0.000 1.249 128 I CA 1.113 62.460 61.300 0.079 0.000 1.458 128 I CB -0.086 37.944 38.000 0.050 0.000 1.093 128 I HN 0.680 nan 8.210 nan 0.000 0.466 129 E N 0.397 120.658 120.200 0.101 0.000 2.150 129 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 129 E C 1.642 178.272 176.600 0.050 0.000 0.985 129 E CA 0.908 57.338 56.400 0.050 0.000 0.814 129 E CB -0.003 29.701 29.700 0.006 0.000 0.752 129 E HN 0.485 nan 8.360 nan 0.000 0.466 130 Q N -0.350 119.498 119.800 0.080 0.000 2.320 130 Q HA 0.283 4.623 4.340 -0.000 0.000 0.201 130 Q C -0.203 175.842 176.000 0.074 0.000 0.910 130 Q CA 0.130 55.983 55.803 0.083 0.000 0.946 130 Q CB 0.425 29.233 28.738 0.117 0.000 1.062 130 Q HN 0.123 nan 8.270 nan 0.000 0.503 131 A N 1.935 124.781 122.820 0.043 0.000 2.438 131 A HA 0.199 4.519 4.320 -0.000 0.000 0.280 131 A C 0.255 177.832 177.584 -0.011 0.000 1.160 131 A CA -0.371 51.662 52.037 -0.006 0.000 0.821 131 A CB -0.125 18.856 19.000 -0.033 0.000 1.101 131 A HN 0.142 nan 8.150 nan 0.000 0.515 132 I N 2.509 123.076 120.570 -0.005 0.000 2.741 132 I HA 0.102 4.272 4.170 -0.000 0.000 0.288 132 I C 1.530 177.627 176.117 -0.033 0.000 1.192 132 I CA 2.127 63.443 61.300 0.027 0.000 1.426 132 I CB -0.415 37.662 38.000 0.128 0.000 1.367 132 I HN 1.080 nan 8.210 nan 0.000 0.563 133 G N 6.192 114.987 108.800 -0.009 0.000 2.195 133 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.246 133 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.246 133 G C 1.042 175.922 174.900 -0.033 0.000 0.984 133 G CA 0.526 45.610 45.100 -0.027 0.000 0.633 133 G HN 0.824 nan 8.290 nan 0.000 0.525 134 R N -1.764 118.719 120.500 -0.029 0.000 3.954 134 R HA -0.191 4.148 4.340 -0.000 0.000 0.422 134 R C 0.594 176.869 176.300 -0.041 0.000 1.091 134 R CA 0.938 57.023 56.100 -0.024 0.000 1.168 134 R CB -2.163 28.129 30.300 -0.014 0.000 1.752 134 R HN 0.978 nan 8.270 nan 0.000 0.547 135 V N 1.622 121.494 119.914 -0.070 0.000 2.901 135 V HA -0.002 4.118 4.120 -0.000 0.000 0.307 135 V C 1.128 177.178 176.094 -0.074 0.000 1.084 135 V CA 1.161 63.407 62.300 -0.089 0.000 1.184 135 V CB 1.299 33.036 31.823 -0.143 0.000 0.941 135 V HN 0.231 nan 8.190 nan 0.000 0.493 136 T N 7.008 121.524 114.554 -0.064 0.000 2.851 136 T HA 0.211 4.561 4.350 -0.000 0.000 0.298 136 T C -2.351 172.315 174.700 -0.057 0.000 0.977 136 T CA -0.564 61.508 62.100 -0.048 0.000 1.126 136 T CB 0.893 69.737 68.868 -0.042 0.000 0.916 136 T HN 0.508 nan 8.240 nan 0.000 0.529 137 P HA 0.195 nan 4.420 nan 0.000 0.271 137 P C 1.175 178.463 177.300 -0.020 0.000 1.233 137 P CA -0.227 62.855 63.100 -0.030 0.000 0.764 137 P CB 0.351 32.053 31.700 0.004 0.000 0.825 138 I N 3.461 124.009 120.570 -0.036 0.000 2.227 138 I HA -0.344 3.826 4.170 -0.000 0.000 0.250 138 I C 1.607 177.713 176.117 -0.020 0.000 1.087 138 I CA 1.702 62.981 61.300 -0.035 0.000 1.352 138 I CB -0.111 37.869 38.000 -0.033 0.000 1.043 138 I HN 0.315 nan 8.210 nan 0.000 0.425 139 F N 1.368 121.244 119.950 -0.124 0.000 2.451 139 F HA -0.202 4.325 4.527 -0.000 0.000 0.299 139 F C 1.674 177.428 175.800 -0.076 0.000 1.101 139 F CA 1.649 59.569 58.000 -0.134 0.000 1.436 139 F CB -0.113 38.743 39.000 -0.240 0.000 1.074 139 F HN 0.178 nan 8.300 nan 0.000 0.553 140 D N -0.580 119.772 120.400 -0.080 0.000 2.213 140 D HA -0.091 4.549 4.640 -0.000 0.000 0.205 140 D C 1.663 177.874 176.300 -0.150 0.000 0.961 140 D CA 0.827 54.763 54.000 -0.106 0.000 0.853 140 D CB -0.298 40.490 40.800 -0.020 0.000 0.967 140 D HN 0.174 nan 8.370 nan 0.000 0.496 141 N N -0.204 118.419 118.700 -0.129 0.000 2.409 141 N HA 0.072 4.812 4.740 -0.000 0.000 0.179 141 N C 1.437 176.859 175.510 -0.147 0.000 1.032 141 N CA 0.374 53.356 53.050 -0.114 0.000 0.898 141 N CB 0.161 38.598 38.487 -0.084 0.000 0.971 141 N HN 0.189 nan 8.380 nan 0.000 0.441 142 I N -0.267 120.169 120.570 -0.224 0.000 2.480 142 I HA -0.110 4.060 4.170 -0.000 0.000 0.251 142 I C 1.241 177.193 176.117 -0.275 0.000 1.124 142 I CA 0.393 61.550 61.300 -0.239 0.000 1.444 142 I CB 0.014 37.841 38.000 -0.288 0.000 1.098 142 I HN 0.073 nan 8.210 nan 0.000 0.428 143 I N 0.674 121.013 120.570 -0.385 0.000 2.226 143 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 143 I C 2.576 178.600 176.117 -0.155 0.000 1.100 143 I CA 1.431 62.551 61.300 -0.300 0.000 1.374 143 I CB -1.235 36.579 38.000 -0.310 0.000 1.057 143 I HN 0.101 nan 8.210 nan 0.000 0.413 144 S N 0.776 116.397 115.700 -0.132 0.000 2.469 144 S HA -0.185 4.285 4.470 -0.000 0.000 0.238 144 S C 1.581 176.141 174.600 -0.068 0.000 0.998 144 S CA 0.829 58.980 58.200 -0.081 0.000 0.957 144 S CB -0.372 62.786 63.200 -0.070 0.000 0.764 144 S HN 0.672 nan 8.310 nan 0.000 0.514 145 Q N 0.902 120.655 119.800 -0.079 0.000 2.320 145 Q HA 0.328 4.668 4.340 -0.000 0.000 0.201 145 Q C 0.774 176.744 176.000 -0.050 0.000 0.910 145 Q CA 0.201 55.969 55.803 -0.058 0.000 0.946 145 Q CB -0.414 28.290 28.738 -0.058 0.000 1.062 145 Q HN 0.279 nan 8.270 nan 0.000 0.503 146 G N 1.613 110.379 108.800 -0.057 0.000 2.247 146 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.260 146 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.260 146 G C 0.390 175.271 174.900 -0.033 0.000 0.852 146 G CA 0.562 45.638 45.100 -0.041 0.000 1.281 146 G HN 0.774 nan 8.290 nan 0.000 0.378 147 V N -1.241 118.649 119.914 -0.039 0.000 3.432 147 V HA 0.504 4.624 4.120 -0.000 0.000 0.290 147 V C 0.702 176.790 176.094 -0.010 0.000 1.591 147 V CA -0.051 62.236 62.300 -0.023 0.000 1.069 147 V CB -0.151 31.655 31.823 -0.027 0.000 0.892 147 V HN 0.414 nan 8.190 nan 0.000 0.436 148 L N 1.283 122.500 121.223 -0.010 0.000 2.295 148 L HA 0.535 4.875 4.340 -0.000 0.000 0.285 148 L C 1.398 178.292 176.870 0.041 0.000 1.035 148 L CA -0.464 54.391 54.840 0.025 0.000 0.806 148 L CB 1.637 43.719 42.059 0.039 0.000 1.214 148 L HN 0.018 nan 8.230 nan 0.000 0.426 149 K N 1.334 121.764 120.400 0.051 0.000 2.286 149 K HA -0.085 4.235 4.320 -0.000 0.000 0.203 149 K C -0.046 176.589 176.600 0.058 0.000 1.045 149 K CA 1.263 57.579 56.287 0.049 0.000 0.935 149 K CB 0.118 32.649 32.500 0.053 0.000 0.737 149 K HN 0.588 nan 8.250 nan 0.000 0.460 150 E N -0.424 119.826 120.200 0.082 0.000 2.390 150 E HA 0.037 4.387 4.350 -0.000 0.000 0.280 150 E C -1.596 175.095 176.600 0.152 0.000 0.992 150 E CA -0.516 55.940 56.400 0.093 0.000 0.790 150 E CB 1.670 31.418 29.700 0.080 0.000 1.248 150 E HN -0.123 nan 8.360 nan 0.000 0.447 151 D N 2.085 122.579 120.400 0.157 0.000 2.801 151 D HA 0.196 4.836 4.640 -0.000 0.000 0.232 151 D C -0.842 175.666 176.300 0.347 0.000 1.128 151 D CA 0.152 54.306 54.000 0.257 0.000 1.003 151 D CB -0.307 40.604 40.800 0.186 0.000 1.110 151 D HN 0.287 nan 8.370 nan 0.000 0.477 152 V N -1.294 118.853 119.914 0.390 0.000 3.258 152 V HA 0.818 4.938 4.120 -0.000 0.000 0.299 152 V C -1.214 175.046 176.094 0.276 0.000 1.376 152 V CA -1.285 61.157 62.300 0.235 0.000 1.063 152 V CB 1.812 33.659 31.823 0.040 0.000 1.103 152 V HN 0.049 nan 8.190 nan 0.000 0.451 153 F N -0.923 118.966 119.950 -0.100 0.000 2.628 153 F HA 0.951 5.478 4.527 -0.000 0.000 0.309 153 F C -0.606 175.209 175.800 0.025 0.000 1.108 153 F CA -0.763 57.176 58.000 -0.102 0.000 0.971 153 F CB 1.308 40.110 39.000 -0.329 0.000 1.279 153 F HN 0.584 nan 8.300 nan 0.000 0.441 154 S N 1.654 117.387 115.700 0.054 0.000 2.648 154 S HA 0.810 5.280 4.470 -0.000 0.000 0.305 154 S C -1.660 172.931 174.600 -0.015 0.000 1.094 154 S CA -0.578 57.634 58.200 0.020 0.000 0.983 154 S CB 1.711 65.021 63.200 0.184 0.000 1.101 154 S HN 0.499 nan 8.310 nan 0.000 0.514 155 F N 1.506 121.210 119.950 -0.409 0.000 2.540 155 F HA 0.522 5.049 4.527 -0.000 0.000 0.317 155 F C -0.871 174.452 175.800 -0.794 0.000 1.104 155 F CA -0.748 56.975 58.000 -0.461 0.000 0.913 155 F CB 1.581 40.338 39.000 -0.406 0.000 1.170 155 F HN 0.580 nan 8.300 nan 0.000 0.450 156 Y N 4.249 124.279 120.300 -0.451 0.000 2.346 156 Y HA 0.489 5.039 4.550 -0.000 0.000 0.332 156 Y C -1.978 173.928 175.900 0.010 0.000 0.985 156 Y CA -1.608 56.307 58.100 -0.308 0.000 1.112 156 Y CB 0.864 39.247 38.460 -0.128 0.000 1.170 156 Y HN 0.566 nan 8.280 nan 0.000 0.447 157 Y N 5.694 125.434 120.300 -0.933 0.000 2.328 157 Y HA 0.272 4.822 4.550 -0.000 0.000 0.336 157 Y C 0.152 175.527 175.900 -0.874 0.000 0.960 157 Y CA -1.290 56.254 58.100 -0.926 0.000 1.134 157 Y CB 1.648 39.522 38.460 -0.976 0.000 1.166 157 Y HN 0.615 nan 8.280 nan 0.000 0.464 158 N N 2.498 120.914 118.700 -0.473 0.000 2.434 158 N HA 0.284 5.024 4.740 -0.000 0.000 0.266 158 N C -0.704 174.849 175.510 0.070 0.000 1.223 158 N CA -0.387 52.565 53.050 -0.163 0.000 0.972 158 N CB 0.812 39.293 38.487 -0.010 0.000 1.207 158 N HN 0.628 nan 8.380 nan 0.000 0.525 159 R N 0.489 121.045 120.500 0.094 0.000 2.457 159 R HA 0.191 4.531 4.340 -0.000 0.000 0.284 159 R C -0.261 176.098 176.300 0.098 0.000 1.024 159 R CA -0.600 55.568 56.100 0.112 0.000 1.025 159 R CB 0.420 30.774 30.300 0.091 0.000 1.063 159 R HN 0.546 nan 8.270 nan 0.000 0.493 160 D N 0.152 120.609 120.400 0.095 0.000 2.370 160 D HA 0.051 4.691 4.640 -0.000 0.000 0.235 160 D C -0.287 176.042 176.300 0.049 0.000 1.228 160 D CA 0.883 54.912 54.000 0.048 0.000 0.884 160 D CB 0.796 41.618 40.800 0.037 0.000 1.201 160 D HN 0.299 nan 8.370 nan 0.000 0.456 166 G N 2.479 111.301 108.800 0.037 0.000 2.394 166 G HA2 0.464 4.424 3.960 -0.000 0.000 0.215 166 G HA3 0.464 4.424 3.960 -0.000 0.000 0.215 166 G C 0.588 175.498 174.900 0.018 0.000 1.165 166 G CA 0.819 45.923 45.100 0.006 0.000 0.784 166 G HN 1.405 nan 8.290 nan 0.000 0.535 167 G N -2.044 106.764 108.800 0.013 0.000 2.356 167 G HA2 0.502 4.462 3.960 -0.000 0.000 0.294 167 G HA3 0.502 4.462 3.960 -0.000 0.000 0.294 167 G C -2.022 172.916 174.900 0.063 0.000 1.423 167 G CA -0.284 44.798 45.100 -0.030 0.000 0.806 167 G HN 0.415 nan 8.290 nan 0.000 0.527 168 Q N -0.637 119.216 119.800 0.088 0.000 2.391 168 Q HA 0.636 4.976 4.340 -0.000 0.000 0.279 168 Q C -1.769 174.169 176.000 -0.103 0.000 1.028 168 Q CA -0.788 55.042 55.803 0.046 0.000 0.836 168 Q CB 2.408 31.251 28.738 0.175 0.000 1.414 168 Q HN 0.591 nan 8.270 nan 0.000 0.397 169 I N 2.590 123.002 120.570 -0.262 0.000 2.509 169 I HA 0.482 4.652 4.170 -0.000 0.000 0.293 169 I C -0.774 175.196 176.117 -0.244 0.000 1.020 169 I CA -1.131 59.878 61.300 -0.486 0.000 1.088 169 I CB 2.209 39.648 38.000 -0.935 0.000 1.267 169 I HN 0.336 nan 8.210 nan 0.000 0.430 170 V N 6.748 126.589 119.914 -0.120 0.000 2.378 170 V HA 0.382 4.502 4.120 -0.000 0.000 0.288 170 V C -0.009 176.123 176.094 0.064 0.000 1.016 170 V CA -0.601 61.706 62.300 0.012 0.000 0.840 170 V CB 1.633 33.528 31.823 0.120 0.000 0.994 170 V HN 0.473 nan 8.190 nan 0.000 0.431 171 L N 4.754 126.022 121.223 0.075 0.000 2.281 171 L HA 0.605 4.945 4.340 -0.000 0.000 0.285 171 L C 1.298 178.299 176.870 0.220 0.000 1.074 171 L CA 0.502 55.466 54.840 0.206 0.000 0.817 171 L CB 0.818 42.979 42.059 0.170 0.000 1.168 171 L HN 0.992 nan 8.230 nan 0.000 0.434 172 G N 2.241 111.223 108.800 0.303 0.000 2.176 172 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.232 172 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.232 172 G C 0.249 175.242 174.900 0.155 0.000 0.986 172 G CA -0.212 45.019 45.100 0.218 0.000 0.643 172 G HN 1.214 nan 8.290 nan 0.000 0.522 173 G N -1.713 107.175 108.800 0.146 0.000 2.320 173 G HA2 0.660 4.620 3.960 -0.000 0.000 0.296 173 G HA3 0.660 4.620 3.960 -0.000 0.000 0.296 173 G C -0.618 174.369 174.900 0.145 0.000 1.306 173 G CA 0.614 45.785 45.100 0.118 0.000 0.836 173 G HN 1.148 nan 8.290 nan 0.000 0.517 174 S N -0.567 115.239 115.700 0.178 0.000 2.718 174 S HA 0.716 5.186 4.470 -0.000 0.000 0.300 174 S C -1.264 173.524 174.600 0.315 0.000 1.117 174 S CA -0.599 57.781 58.200 0.299 0.000 1.002 174 S CB 1.953 65.320 63.200 0.277 0.000 1.092 174 S HN 0.654 nan 8.310 nan 0.000 0.542 175 D N 0.696 121.318 120.400 0.370 0.000 2.454 175 D HA 0.379 5.019 4.640 -0.000 0.000 0.247 175 D C -2.056 174.315 176.300 0.118 0.000 1.129 175 D CA -2.277 51.863 54.000 0.235 0.000 0.877 175 D CB 1.487 42.441 40.800 0.258 0.000 1.082 175 D HN -0.023 nan 8.370 nan 0.000 0.537 176 P HA -0.238 nan 4.420 nan 0.000 0.220 176 P C 1.152 178.056 177.300 -0.660 0.000 1.155 176 P CA 1.522 64.294 63.100 -0.547 0.000 0.880 176 P CB 0.305 31.826 31.700 -0.297 0.000 0.790 177 Q N -2.286 117.253 119.800 -0.435 0.000 2.297 177 Q HA -0.187 4.153 4.340 -0.000 0.000 0.208 177 Q C 1.015 176.659 176.000 -0.593 0.000 0.981 177 Q CA 1.158 56.656 55.803 -0.509 0.000 0.876 177 Q CB -0.501 27.903 28.738 -0.557 0.000 0.921 177 Q HN 0.586 nan 8.270 nan 0.000 0.446 178 H N -1.499 117.390 119.070 -0.301 0.000 2.487 178 H HA 0.142 4.698 4.556 -0.000 0.000 0.290 178 H C -1.019 174.255 175.328 -0.090 0.000 1.081 178 H CA -0.557 55.295 56.048 -0.325 0.000 1.116 178 H CB 0.320 29.787 29.762 -0.492 0.000 1.560 178 H HN 0.180 nan 8.280 nan 0.000 0.548 179 Y N -1.615 118.533 120.300 -0.254 0.000 2.750 179 Y HA 0.422 4.972 4.550 -0.000 0.000 0.335 179 Y C -1.830 173.916 175.900 -0.257 0.000 1.252 179 Y CA -1.688 56.260 58.100 -0.253 0.000 1.064 179 Y CB 1.131 39.301 38.460 -0.483 0.000 1.321 179 Y HN 0.054 nan 8.280 nan 0.000 0.451 180 E N 0.971 121.074 120.200 -0.163 0.000 2.366 180 E HA 0.639 4.989 4.350 -0.000 0.000 0.278 180 E C -0.067 176.473 176.600 -0.099 0.000 0.923 180 E CA -0.892 55.373 56.400 -0.226 0.000 0.761 180 E CB 2.366 31.971 29.700 -0.158 0.000 1.231 180 E HN 1.749 nan 8.360 nan 0.000 0.443 181 G N 2.104 110.834 108.800 -0.117 0.000 2.484 181 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.225 181 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.225 181 G C -1.151 173.724 174.900 -0.043 0.000 1.250 181 G CA -0.226 44.841 45.100 -0.054 0.000 0.926 181 G HN 0.723 nan 8.290 nan 0.000 0.581 182 N N -0.773 117.916 118.700 -0.018 0.000 2.238 182 N HA 0.643 5.383 4.740 -0.000 0.000 0.302 182 N C -0.615 174.864 175.510 -0.052 0.000 1.072 182 N CA -0.697 52.344 53.050 -0.016 0.000 0.792 182 N CB 1.358 39.887 38.487 0.069 0.000 1.425 182 N HN 0.461 nan 8.380 nan 0.000 0.478 183 F N 1.257 121.196 119.950 -0.018 0.000 2.572 183 F HA 0.041 4.568 4.527 -0.000 0.000 0.370 183 F C 1.227 176.886 175.800 -0.235 0.000 1.103 183 F CA 0.492 58.338 58.000 -0.256 0.000 1.286 183 F CB 0.365 38.998 39.000 -0.612 0.000 1.105 183 F HN 0.369 nan 8.300 nan 0.000 0.583 184 H N 4.055 123.081 119.070 -0.073 0.000 2.529 184 H HA 0.404 4.960 4.556 -0.000 0.000 0.348 184 H C -1.453 173.784 175.328 -0.151 0.000 1.152 184 H CA -0.762 55.310 56.048 0.039 0.000 1.202 184 H CB 1.194 31.059 29.762 0.172 0.000 1.562 184 H HN 0.542 nan 8.280 nan 0.000 0.515 185 Y N 2.347 122.541 120.300 -0.177 0.000 2.630 185 Y HA 0.484 5.034 4.550 -0.000 0.000 0.337 185 Y C -0.301 175.593 175.900 -0.011 0.000 1.051 185 Y CA -1.004 57.040 58.100 -0.093 0.000 1.121 185 Y CB 1.464 39.827 38.460 -0.162 0.000 1.299 185 Y HN 0.405 nan 8.280 nan 0.000 0.498 186 I N 0.938 121.576 120.570 0.112 0.000 2.569 186 I HA 0.305 4.475 4.170 -0.000 0.000 0.290 186 I C -1.170 174.971 176.117 0.039 0.000 1.088 186 I CA -0.793 60.553 61.300 0.078 0.000 1.047 186 I CB 1.797 39.824 38.000 0.046 0.000 1.237 186 I HN 0.519 nan 8.210 nan 0.000 0.421 187 N N 5.023 123.743 118.700 0.033 0.000 2.513 187 N HA 0.550 5.290 4.740 -0.000 0.000 0.274 187 N C -0.716 174.804 175.510 0.016 0.000 1.189 187 N CA -0.680 52.381 53.050 0.018 0.000 0.975 187 N CB 0.706 39.193 38.487 -0.000 0.000 1.157 187 N HN 0.409 nan 8.380 nan 0.000 0.465 188 L N 1.848 123.079 121.223 0.013 0.000 2.467 188 L HA 0.037 4.377 4.340 -0.000 0.000 0.270 188 L C 1.338 178.182 176.870 -0.043 0.000 1.205 188 L CA -0.421 54.411 54.840 -0.013 0.000 0.828 188 L CB 0.339 42.352 42.059 -0.076 0.000 1.101 188 L HN 0.581 nan 8.230 nan 0.000 0.479 189 I N 0.596 121.139 120.570 -0.045 0.000 2.315 189 I HA -0.132 4.038 4.170 -0.000 0.000 0.248 189 I C 1.023 177.092 176.117 -0.078 0.000 1.117 189 I CA 1.509 62.781 61.300 -0.047 0.000 1.404 189 I CB -0.909 37.071 38.000 -0.033 0.000 1.071 189 I HN 0.776 nan 8.210 nan 0.000 0.419 190 K N -1.085 119.236 120.400 -0.131 0.000 2.499 190 K HA 0.320 4.640 4.320 -0.000 0.000 0.284 190 K C -0.897 175.520 176.600 -0.307 0.000 1.039 190 K CA -0.694 55.491 56.287 -0.171 0.000 0.873 190 K CB 1.258 33.669 32.500 -0.149 0.000 1.545 190 K HN -0.251 nan 8.250 nan 0.000 0.402 191 T N -0.590 113.749 114.554 -0.359 0.000 2.934 191 T HA 0.527 4.877 4.350 -0.000 0.000 0.283 191 T C 0.787 175.003 174.700 -0.807 0.000 1.005 191 T CA 0.630 62.344 62.100 -0.644 0.000 1.041 191 T CB 1.086 69.722 68.868 -0.388 0.000 1.042 191 T HN 1.019 nan 8.240 nan 0.000 0.505 192 G N 0.180 108.029 108.800 -1.585 0.000 2.213 192 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.236 192 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.236 192 G C -0.096 174.380 174.900 -0.706 0.000 0.991 192 G CA 0.008 44.569 45.100 -0.898 0.000 0.629 192 G HN 0.941 nan 8.290 nan 0.000 0.517 193 V N -1.249 118.129 119.914 -0.893 0.000 2.668 193 V HA 0.531 4.651 4.120 -0.000 0.000 0.304 193 V C -0.247 175.730 176.094 -0.196 0.000 1.071 193 V CA -0.966 61.147 62.300 -0.312 0.000 0.894 193 V CB 1.456 33.194 31.823 -0.142 0.000 1.008 193 V HN 0.315 nan 8.190 nan 0.000 0.425 194 W N 3.448 124.891 121.300 0.237 0.000 1.395 194 W HA 0.442 5.102 4.660 -0.000 0.000 0.451 194 W C 0.637 177.237 176.519 0.135 0.000 0.619 194 W CA 0.081 57.583 57.345 0.262 0.000 2.212 194 W CB 0.237 29.882 29.460 0.308 0.000 1.537 194 W HN 0.657 nan 8.180 nan 0.000 0.275 195 Q N 2.823 122.754 119.800 0.219 0.000 2.394 195 Q HA 0.703 5.043 4.340 -0.000 0.000 0.273 195 Q C -0.664 175.387 176.000 0.085 0.000 1.089 195 Q CA -0.888 54.998 55.803 0.138 0.000 0.812 195 Q CB 2.108 30.898 28.738 0.086 0.000 1.353 195 Q HN 0.437 nan 8.270 nan 0.000 0.438 196 I N -0.883 119.726 120.570 0.066 0.000 2.994 196 I HA 0.512 4.682 4.170 -0.000 0.000 0.306 196 I C -1.078 175.053 176.117 0.022 0.000 1.195 196 I CA -1.250 60.072 61.300 0.036 0.000 1.001 196 I CB 2.194 40.212 38.000 0.030 0.000 1.244 196 I HN 0.579 nan 8.210 nan 0.000 0.437 197 Q N 3.290 123.097 119.800 0.012 0.000 2.337 197 Q HA 0.418 4.758 4.340 -0.000 0.000 0.270 197 Q C -0.979 175.013 176.000 -0.013 0.000 1.002 197 Q CA 0.404 56.210 55.803 0.004 0.000 0.888 197 Q CB 1.005 29.740 28.738 -0.005 0.000 1.222 197 Q HN 0.752 nan 8.270 nan 0.000 0.400 198 M N 3.293 122.881 119.600 -0.019 0.000 2.326 198 M HA 0.432 4.912 4.480 -0.000 0.000 0.306 198 M C -1.370 174.895 176.300 -0.059 0.000 1.054 198 M CA -0.606 54.663 55.300 -0.051 0.000 0.922 198 M CB 1.376 33.918 32.600 -0.096 0.000 1.632 198 M HN 0.448 nan 8.290 nan 0.000 0.436 199 K N 3.771 124.105 120.400 -0.110 0.000 2.360 199 K HA 0.613 4.933 4.320 -0.000 0.000 0.235 199 K C -0.281 176.300 176.600 -0.031 0.000 1.077 199 K CA 0.041 56.246 56.287 -0.135 0.000 1.035 199 K CB 0.854 33.139 32.500 -0.358 0.000 1.623 199 K HN 0.939 nan 8.250 nan 0.000 0.462 200 G N 0.244 109.040 108.800 -0.006 0.000 2.728 200 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.686 200 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.686 200 G C -0.524 174.342 174.900 -0.056 0.000 1.337 200 G CA -0.542 44.561 45.100 0.005 0.000 0.861 200 G HN 0.618 nan 8.290 nan 0.000 0.597 201 V N -0.910 118.923 119.914 -0.135 0.000 2.540 201 V HA 0.929 5.049 4.120 -0.000 0.000 0.302 201 V C 0.326 176.276 176.094 -0.239 0.000 1.035 201 V CA -0.294 61.819 62.300 -0.312 0.000 0.873 201 V CB 1.792 33.300 31.823 -0.526 0.000 0.992 201 V HN 1.366 nan 8.190 nan 0.000 0.428 202 S N 2.775 118.311 115.700 -0.274 0.000 2.651 202 S HA 0.826 5.296 4.470 -0.000 0.000 0.291 202 S C -0.445 174.040 174.600 -0.191 0.000 1.141 202 S CA -0.673 57.419 58.200 -0.181 0.000 1.027 202 S CB 1.889 65.010 63.200 -0.133 0.000 1.043 202 S HN 0.820 nan 8.310 nan 0.000 0.530 203 V N 2.235 122.081 119.914 -0.114 0.000 2.419 203 V HA 0.674 4.794 4.120 -0.000 0.000 0.287 203 V C 0.666 176.735 176.094 -0.042 0.000 1.017 203 V CA 0.493 62.743 62.300 -0.082 0.000 0.844 203 V CB 0.387 32.169 31.823 -0.067 0.000 1.011 203 V HN 1.287 nan 8.190 nan 0.000 0.429 204 G N 5.083 113.869 108.800 -0.023 0.000 2.512 204 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.254 204 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.254 204 G C 0.974 175.859 174.900 -0.025 0.000 1.199 204 G CA 0.616 45.709 45.100 -0.011 0.000 0.941 204 G HN 1.472 nan 8.290 nan 0.000 0.569 205 S N -0.270 115.417 115.700 -0.022 0.000 2.524 205 S HA 0.455 4.925 4.470 -0.000 0.000 0.216 205 S C 1.518 176.100 174.600 -0.030 0.000 0.987 205 S CA 1.221 59.404 58.200 -0.027 0.000 0.909 205 S CB 0.073 63.261 63.200 -0.020 0.000 0.781 205 S HN 1.119 nan 8.310 nan 0.000 0.521 206 S N 1.697 117.381 115.700 -0.027 0.000 2.587 206 S HA 0.381 4.851 4.470 -0.000 0.000 0.252 206 S C 0.256 174.836 174.600 -0.033 0.000 1.282 206 S CA -0.078 58.107 58.200 -0.024 0.000 0.977 206 S CB 0.016 63.205 63.200 -0.019 0.000 1.015 206 S HN 0.474 nan 8.310 nan 0.000 0.557 207 T N 1.649 116.188 114.554 -0.025 0.000 4.341 207 T HA 0.112 4.462 4.350 -0.000 0.000 0.215 207 T C 0.627 175.320 174.700 -0.011 0.000 0.947 207 T CA -0.452 61.632 62.100 -0.026 0.000 1.470 207 T CB -0.067 68.795 68.868 -0.010 0.000 0.786 207 T HN 0.438 nan 8.240 nan 0.000 0.603 208 L N -1.269 119.946 121.223 -0.014 0.000 2.376 208 L HA 0.445 4.785 4.340 -0.000 0.000 0.219 208 L C 0.274 177.158 176.870 0.023 0.000 1.133 208 L CA 1.034 55.876 54.840 0.003 0.000 0.816 208 L CB -1.136 40.924 42.059 0.000 0.000 0.933 208 L HN 0.343 nan 8.230 nan 0.000 0.449 209 L N -0.631 120.608 121.223 0.027 0.000 2.323 209 L HA 0.343 4.683 4.340 -0.000 0.000 0.265 209 L C 0.855 177.785 176.870 0.100 0.000 1.012 209 L CA -0.741 54.152 54.840 0.088 0.000 0.820 209 L CB 2.264 44.418 42.059 0.158 0.000 1.334 209 L HN 0.140 nan 8.230 nan 0.000 0.427 210 c N 1.401 120.107 118.600 0.176 0.000 4.114 210 c HA -0.162 4.408 4.570 -0.000 0.000 0.300 210 c C 0.833 174.977 174.090 0.089 0.000 1.423 210 c CA 0.005 56.441 56.329 0.180 0.000 2.034 210 c CB -2.303 40.352 42.510 0.243 0.000 1.299 210 c HN 0.848 nan 8.230 nan 0.000 0.727 211 E N 0.783 121.023 120.200 0.067 0.000 2.392 211 E HA 0.329 4.679 4.350 -0.000 0.000 0.259 211 E C 0.757 177.383 176.600 0.044 0.000 1.108 211 E CA 0.344 56.770 56.400 0.044 0.000 0.916 211 E CB 0.186 29.907 29.700 0.036 0.000 0.989 211 E HN 0.557 nan 8.360 nan 0.000 0.432 212 D N 0.357 120.775 120.400 0.030 0.000 2.746 212 D HA -0.147 4.493 4.640 -0.000 0.000 0.236 212 D C 0.401 176.720 176.300 0.032 0.000 1.129 212 D CA 1.389 55.404 54.000 0.026 0.000 0.691 212 D CB -2.034 38.783 40.800 0.028 0.000 1.077 212 D HN 0.883 nan 8.370 nan 0.000 0.432 213 G N -0.862 107.954 108.800 0.026 0.000 3.085 213 G HA2 0.040 4.000 3.960 -0.000 0.000 0.455 213 G HA3 0.040 4.000 3.960 -0.000 0.000 0.455 213 G C 0.539 175.485 174.900 0.077 0.000 1.592 213 G CA 0.515 45.634 45.100 0.032 0.000 1.083 213 G HN 1.625 nan 8.290 nan 0.000 0.574 214 c N -0.376 118.284 118.600 0.099 0.000 3.306 214 c HA 0.785 5.355 4.570 -0.000 0.000 0.335 214 c C -0.156 174.033 174.090 0.165 0.000 1.382 214 c CA -1.499 54.935 56.329 0.176 0.000 1.254 214 c CB 0.780 43.501 42.510 0.353 0.000 1.555 214 c HN 1.074 nan 8.230 nan 0.000 0.463 215 L N 1.763 123.108 121.223 0.204 0.000 2.357 215 L HA 0.724 5.064 4.340 -0.000 0.000 0.273 215 L C 0.459 177.460 176.870 0.219 0.000 1.080 215 L CA -0.260 54.675 54.840 0.159 0.000 0.803 215 L CB 1.392 43.520 42.059 0.114 0.000 1.174 215 L HN 1.054 nan 8.230 nan 0.000 0.443 216 A N 3.978 126.871 122.820 0.122 0.000 2.375 216 A HA 0.503 4.823 4.320 -0.000 0.000 0.291 216 A C -0.967 176.667 177.584 0.083 0.000 1.160 216 A CA -0.418 51.675 52.037 0.092 0.000 0.747 216 A CB 1.006 19.973 19.000 -0.055 0.000 1.170 216 A HN 0.703 nan 8.150 nan 0.000 0.458 217 L N 4.127 125.420 121.223 0.117 0.000 2.281 217 L HA 0.507 4.847 4.340 -0.000 0.000 0.285 217 L C -0.860 176.084 176.870 0.123 0.000 1.074 217 L CA -0.550 54.375 54.840 0.141 0.000 0.817 217 L CB 1.110 43.257 42.059 0.148 0.000 1.168 217 L HN 0.408 nan 8.230 nan 0.000 0.434 218 V N 4.888 124.907 119.914 0.175 0.000 2.338 218 V HA 0.120 4.240 4.120 -0.000 0.000 0.255 218 V C -0.066 176.117 176.094 0.149 0.000 1.082 218 V CA -0.242 62.156 62.300 0.163 0.000 0.951 218 V CB 0.682 32.640 31.823 0.224 0.000 1.102 218 V HN 0.625 nan 8.190 nan 0.000 0.489 219 D N 3.788 124.237 120.400 0.082 0.000 2.467 219 D HA 0.150 4.790 4.640 -0.000 0.000 0.220 219 D C 1.490 177.768 176.300 -0.036 0.000 1.103 219 D CA -0.073 53.947 54.000 0.034 0.000 0.886 219 D CB 1.714 42.563 40.800 0.081 0.000 1.025 219 D HN 0.615 nan 8.370 nan 0.000 0.514 220 T N -0.162 114.261 114.554 -0.219 0.000 2.962 220 T HA -0.040 4.310 4.350 -0.000 0.000 0.270 220 T C 1.769 176.478 174.700 0.014 0.000 1.088 220 T CA 0.839 62.757 62.100 -0.305 0.000 1.127 220 T CB 0.017 68.252 68.868 -1.055 0.000 0.883 220 T HN 0.295 nan 8.240 nan 0.000 0.493 221 G N 0.958 109.765 108.800 0.012 0.000 2.623 221 G HA2 0.462 4.422 3.960 -0.000 0.000 0.214 221 G HA3 0.462 4.422 3.960 -0.000 0.000 0.214 221 G C 0.605 175.561 174.900 0.093 0.000 1.138 221 G CA 0.117 45.267 45.100 0.083 0.000 0.794 221 G HN 0.848 nan 8.290 nan 0.000 0.535 222 A N -0.093 122.776 122.820 0.082 0.000 2.302 222 A HA 0.641 4.961 4.320 -0.000 0.000 0.285 222 A C 1.455 179.048 177.584 0.015 0.000 1.105 222 A CA 0.148 52.220 52.037 0.059 0.000 0.816 222 A CB 1.085 20.135 19.000 0.082 0.000 1.067 222 A HN 0.082 nan 8.150 nan 0.000 0.489 223 S N -0.298 115.307 115.700 -0.158 0.000 2.371 223 S HA 0.109 4.579 4.470 -0.000 0.000 0.224 223 S C -0.023 174.331 174.600 -0.410 0.000 1.029 223 S CA 1.260 59.203 58.200 -0.428 0.000 0.978 223 S CB -0.335 62.264 63.200 -1.000 0.000 0.833 223 S HN 0.661 nan 8.310 nan 0.000 0.466 224 Y N -0.882 119.505 120.300 0.145 0.000 2.790 224 Y HA 0.565 5.115 4.550 -0.000 0.000 0.323 224 Y C -0.260 175.751 175.900 0.185 0.000 1.230 224 Y CA -1.410 56.800 58.100 0.184 0.000 1.121 224 Y CB 0.484 39.070 38.460 0.210 0.000 1.328 224 Y HN -0.168 nan 8.280 nan 0.000 0.514 225 I N 2.299 123.113 120.570 0.406 0.000 2.396 225 I HA 0.204 4.374 4.170 -0.000 0.000 0.289 225 I C -0.112 176.227 176.117 0.371 0.000 1.056 225 I CA 0.175 61.657 61.300 0.303 0.000 1.365 225 I CB 0.426 38.592 38.000 0.277 0.000 1.407 225 I HN 0.630 nan 8.210 nan 0.000 0.509 226 S N 4.840 120.748 115.700 0.347 0.000 2.568 226 S HA 0.925 5.395 4.470 -0.000 0.000 0.302 226 S C -0.340 174.420 174.600 0.268 0.000 1.082 226 S CA -0.603 57.773 58.200 0.295 0.000 1.009 226 S CB 2.233 65.567 63.200 0.225 0.000 1.069 226 S HN 0.729 nan 8.310 nan 0.000 0.500 227 G N 0.619 109.386 108.800 -0.055 0.000 2.766 227 G HA2 0.618 4.578 3.960 -0.000 0.000 0.288 227 G HA3 0.618 4.578 3.960 -0.000 0.000 0.288 227 G C -0.452 174.134 174.900 -0.524 0.000 1.408 227 G CA -0.470 44.177 45.100 -0.755 0.000 0.852 227 G HN 1.363 nan 8.290 nan 0.000 0.487 228 S N -0.864 114.437 115.700 -0.665 0.000 2.573 228 S HA 0.187 4.657 4.470 -0.000 0.000 0.277 228 S C 1.461 175.934 174.600 -0.212 0.000 1.346 228 S CA 0.801 58.802 58.200 -0.332 0.000 1.034 228 S CB 1.025 64.049 63.200 -0.294 0.000 0.879 228 S HN 0.568 nan 8.310 nan 0.000 0.528 229 T N 3.250 117.747 114.554 -0.095 0.000 2.665 229 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 229 T C 2.088 176.764 174.700 -0.040 0.000 1.035 229 T CA 2.129 64.213 62.100 -0.025 0.000 1.151 229 T CB -0.796 68.080 68.868 0.013 0.000 0.862 229 T HN 0.747 nan 8.240 nan 0.000 0.438 230 S N 1.414 117.077 115.700 -0.061 0.000 2.370 230 S HA -0.111 4.359 4.470 -0.000 0.000 0.226 230 S C 2.508 177.069 174.600 -0.065 0.000 1.033 230 S CA 1.305 59.476 58.200 -0.048 0.000 1.011 230 S CB -0.410 62.763 63.200 -0.046 0.000 0.852 230 S HN 0.471 nan 8.310 nan 0.000 0.457 231 S N 1.675 117.295 115.700 -0.134 0.000 2.345 231 S HA 0.061 4.531 4.470 -0.000 0.000 0.220 231 S C 1.679 176.211 174.600 -0.114 0.000 1.031 231 S CA 0.778 58.894 58.200 -0.140 0.000 0.996 231 S CB -0.350 62.633 63.200 -0.362 0.000 0.882 231 S HN 0.320 nan 8.310 nan 0.000 0.445 232 I N 1.906 122.371 120.570 -0.174 0.000 3.010 232 I HA -0.044 4.126 4.170 -0.000 0.000 0.271 232 I C 2.183 178.164 176.117 -0.227 0.000 1.293 232 I CA 0.999 62.196 61.300 -0.170 0.000 1.452 232 I CB -1.254 36.657 38.000 -0.148 0.000 1.082 232 I HN 0.433 nan 8.210 nan 0.000 0.484 233 E N 0.798 120.939 120.200 -0.098 0.000 2.166 233 E HA -0.075 4.275 4.350 -0.000 0.000 0.192 233 E C 2.017 178.600 176.600 -0.029 0.000 0.967 233 E CA 0.186 56.570 56.400 -0.027 0.000 0.840 233 E CB 0.335 30.071 29.700 0.061 0.000 0.795 233 E HN 0.310 nan 8.360 nan 0.000 0.470 234 K N 0.438 120.823 120.400 -0.025 0.000 2.097 234 K HA -0.119 4.201 4.320 -0.000 0.000 0.205 234 K C 2.204 178.792 176.600 -0.021 0.000 1.050 234 K CA 0.662 56.945 56.287 -0.008 0.000 0.938 234 K CB -0.047 32.458 32.500 0.008 0.000 0.718 234 K HN 0.107 nan 8.250 nan 0.000 0.442 235 L N 1.097 122.296 121.223 -0.039 0.000 1.994 235 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 235 L C 2.129 178.944 176.870 -0.091 0.000 1.071 235 L CA 1.677 56.485 54.840 -0.053 0.000 0.745 235 L CB -0.317 41.720 42.059 -0.036 0.000 0.892 235 L HN 0.135 nan 8.230 nan 0.000 0.431 236 M N -0.573 118.925 119.600 -0.170 0.000 2.149 236 M HA -0.228 4.252 4.480 -0.000 0.000 0.261 236 M C 2.220 178.510 176.300 -0.017 0.000 1.064 236 M CA 1.917 57.124 55.300 -0.155 0.000 1.102 236 M CB -1.311 31.054 32.600 -0.392 0.000 1.369 236 M HN 0.508 nan 8.290 nan 0.000 0.408 237 E N 0.563 120.764 120.200 0.001 0.000 2.072 237 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 237 E C 1.954 178.566 176.600 0.020 0.000 0.985 237 E CA 1.635 58.053 56.400 0.030 0.000 0.801 237 E CB -0.101 29.617 29.700 0.030 0.000 0.750 237 E HN 0.391 nan 8.360 nan 0.000 0.452 238 A N 0.308 123.131 122.820 0.005 0.000 2.015 238 A HA -0.047 4.273 4.320 -0.000 0.000 0.219 238 A C 1.986 179.579 177.584 0.015 0.000 1.163 238 A CA 0.850 52.890 52.037 0.005 0.000 0.646 238 A CB -0.303 18.692 19.000 -0.007 0.000 0.806 238 A HN 0.360 nan 8.150 nan 0.000 0.448 239 L N -1.047 120.185 121.223 0.014 0.000 2.492 239 L HA 0.210 4.550 4.340 -0.000 0.000 0.223 239 L C 1.696 178.604 176.870 0.063 0.000 1.132 239 L CA 1.080 55.948 54.840 0.047 0.000 0.850 239 L CB -0.892 41.192 42.059 0.041 0.000 0.966 239 L HN 0.640 nan 8.230 nan 0.000 0.454 240 G N -0.504 108.327 108.800 0.051 0.000 2.221 240 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.265 240 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.265 240 G C 0.419 175.364 174.900 0.075 0.000 1.041 240 G CA 0.356 45.491 45.100 0.058 0.000 0.807 240 G HN 0.719 nan 8.290 nan 0.000 0.502 241 A N -0.439 122.439 122.820 0.095 0.000 2.312 241 A HA 0.829 5.149 4.320 -0.000 0.000 0.328 241 A C 0.360 178.054 177.584 0.182 0.000 1.158 241 A CA -0.560 51.556 52.037 0.132 0.000 0.821 241 A CB 1.168 20.257 19.000 0.148 0.000 1.170 241 A HN 0.224 nan 8.150 nan 0.000 0.490 242 K N 0.693 121.180 120.400 0.146 0.000 2.168 242 K HA 0.429 4.749 4.320 -0.000 0.000 0.239 242 K C -0.574 176.040 176.600 0.023 0.000 0.999 242 K CA -0.728 55.618 56.287 0.098 0.000 0.900 242 K CB 1.439 33.961 32.500 0.035 0.000 1.111 242 K HN 0.673 nan 8.250 nan 0.000 0.452 243 K N 1.291 121.598 120.400 -0.155 0.000 2.213 243 K HA 0.193 4.513 4.320 -0.000 0.000 0.270 243 K C 0.555 177.034 176.600 -0.203 0.000 1.002 243 K CA -0.285 55.762 56.287 -0.399 0.000 0.868 243 K CB 1.478 33.628 32.500 -0.584 0.000 1.093 243 K HN 0.554 nan 8.250 nan 0.000 0.454 244 R N 3.425 123.833 120.500 -0.153 0.000 1.852 244 R HA 0.186 4.526 4.340 -0.000 0.000 0.161 244 R C 1.518 177.773 176.300 -0.075 0.000 1.756 244 R CA 0.730 56.783 56.100 -0.078 0.000 1.480 244 R CB -0.460 29.820 30.300 -0.033 0.000 0.995 244 R HN 0.735 nan 8.270 nan 0.000 0.490 245 L N -1.279 119.927 121.223 -0.029 0.000 2.121 245 L HA 0.240 4.580 4.340 -0.000 0.000 0.200 245 L C 0.408 177.287 176.870 0.015 0.000 1.132 245 L CA 1.042 55.883 54.840 0.002 0.000 0.782 245 L CB 0.057 42.151 42.059 0.059 0.000 0.940 245 L HN 0.319 nan 8.230 nan 0.000 0.458 246 F N 1.246 121.154 119.950 -0.071 0.000 2.677 246 F HA 0.486 5.013 4.527 -0.000 0.000 0.388 246 F C -1.338 174.424 175.800 -0.063 0.000 1.400 246 F CA -1.220 56.740 58.000 -0.066 0.000 1.162 246 F CB 0.004 38.997 39.000 -0.012 0.000 1.135 246 F HN 0.180 nan 8.300 nan 0.000 0.516 247 D N 0.064 120.531 120.400 0.111 0.000 2.769 247 D HA 0.142 4.782 4.640 -0.000 0.000 0.219 247 D C -1.300 174.961 176.300 -0.064 0.000 1.245 247 D CA -0.192 53.814 54.000 0.010 0.000 0.801 247 D CB 1.640 42.440 40.800 0.000 0.000 1.598 247 D HN -0.171 nan 8.370 nan 0.000 0.485 248 Y N 0.494 120.744 120.300 -0.083 0.000 2.359 248 Y HA 0.370 4.920 4.550 -0.000 0.000 0.334 248 Y C 0.908 176.793 175.900 -0.025 0.000 1.058 248 Y CA -0.436 57.640 58.100 -0.040 0.000 1.244 248 Y CB 1.011 39.449 38.460 -0.038 0.000 1.187 248 Y HN 0.073 nan 8.280 nan 0.000 0.510 249 V N 1.776 121.762 119.914 0.120 0.000 3.113 249 V HA 0.896 5.016 4.120 -0.000 0.000 0.316 249 V C -1.010 175.142 176.094 0.098 0.000 1.125 249 V CA -0.983 61.373 62.300 0.093 0.000 1.026 249 V CB 1.850 33.706 31.823 0.054 0.000 1.080 249 V HN 0.488 nan 8.190 nan 0.000 0.444 250 V N 0.702 120.666 119.914 0.083 0.000 3.078 250 V HA 0.505 4.625 4.120 -0.000 0.000 0.311 250 V C -0.185 175.942 176.094 0.056 0.000 1.138 250 V CA -1.018 61.327 62.300 0.076 0.000 1.007 250 V CB 2.445 34.321 31.823 0.089 0.000 1.045 250 V HN 1.046 nan 8.190 nan 0.000 0.432 251 K N 2.146 122.575 120.400 0.049 0.000 2.484 251 K HA 0.063 4.383 4.320 -0.000 0.000 0.280 251 K C 0.941 177.567 176.600 0.044 0.000 1.013 251 K CA -0.020 56.292 56.287 0.042 0.000 1.029 251 K CB 0.366 32.890 32.500 0.040 0.000 0.902 251 K HN 0.820 nan 8.250 nan 0.000 0.481 252 c N 2.492 121.113 118.600 0.034 0.000 2.410 252 c HA -0.116 4.454 4.570 -0.000 0.000 0.281 252 c C 2.305 176.442 174.090 0.079 0.000 1.318 252 c CA 0.897 57.240 56.329 0.023 0.000 1.776 252 c CB -1.170 41.331 42.510 -0.016 0.000 1.942 252 c HN 0.904 nan 8.230 nan 0.000 0.508 253 N N 1.229 119.980 118.700 0.086 0.000 2.300 253 N HA -0.111 4.629 4.740 -0.000 0.000 0.179 253 N C 1.170 176.736 175.510 0.093 0.000 1.016 253 N CA 1.056 54.174 53.050 0.114 0.000 0.876 253 N CB -0.623 37.911 38.487 0.078 0.000 0.979 253 N HN 0.599 nan 8.380 nan 0.000 0.432 254 E N 0.324 120.564 120.200 0.067 0.000 2.481 254 E HA 0.058 4.408 4.350 -0.000 0.000 0.195 254 E C 1.827 178.458 176.600 0.051 0.000 1.047 254 E CA 0.266 56.697 56.400 0.052 0.000 0.867 254 E CB -0.135 29.592 29.700 0.045 0.000 0.858 254 E HN 0.527 nan 8.360 nan 0.000 0.513 255 G N 2.833 111.671 108.800 0.063 0.000 2.513 255 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 255 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 255 G C -0.784 174.121 174.900 0.009 0.000 1.160 255 G CA 0.599 45.721 45.100 0.037 0.000 0.767 255 G HN 0.260 nan 8.290 nan 0.000 0.571 256 P HA 0.021 nan 4.420 nan 0.000 0.230 256 P C 1.818 179.111 177.300 -0.012 0.000 1.158 256 P CA 1.643 64.747 63.100 0.006 0.000 0.769 256 P CB -0.043 31.662 31.700 0.008 0.000 0.807 257 T N -4.222 110.335 114.554 0.005 0.000 3.107 257 T HA 0.122 4.472 4.350 -0.000 0.000 0.249 257 T C 0.684 175.396 174.700 0.019 0.000 1.096 257 T CA -0.040 62.065 62.100 0.009 0.000 1.012 257 T CB -0.633 68.245 68.868 0.017 0.000 0.977 257 T HN -0.074 nan 8.240 nan 0.000 0.527 258 L N 3.483 124.717 121.223 0.018 0.000 2.416 258 L HA 0.319 4.659 4.340 -0.000 0.000 0.272 258 L C -1.697 175.223 176.870 0.083 0.000 1.161 258 L CA -1.808 53.071 54.840 0.066 0.000 0.845 258 L CB -0.047 42.071 42.059 0.098 0.000 1.119 258 L HN 0.137 nan 8.230 nan 0.000 0.464 259 P HA -0.011 nan 4.420 nan 0.000 0.269 259 P C -0.627 176.758 177.300 0.142 0.000 1.217 259 P CA -0.323 62.829 63.100 0.087 0.000 0.783 259 P CB 0.756 32.492 31.700 0.060 0.000 0.898 260 D N 0.550 121.007 120.400 0.095 0.000 2.361 260 D HA 0.294 4.934 4.640 -0.000 0.000 0.239 260 D C 0.210 176.565 176.300 0.090 0.000 1.200 260 D CA 0.443 54.516 54.000 0.123 0.000 0.915 260 D CB 0.247 41.085 40.800 0.063 0.000 1.170 260 D HN 0.260 nan 8.370 nan 0.000 0.444 261 I N 0.735 121.357 120.570 0.086 0.000 2.500 261 I HA 0.152 4.322 4.170 -0.000 0.000 0.286 261 I C -0.717 175.322 176.117 -0.129 0.000 1.063 261 I CA -0.437 60.795 61.300 -0.113 0.000 1.062 261 I CB 1.445 39.297 38.000 -0.246 0.000 1.223 261 I HN 0.238 nan 8.210 nan 0.000 0.435 262 S N 5.144 120.684 115.700 -0.267 0.000 2.526 262 S HA 0.728 5.198 4.470 -0.000 0.000 0.293 262 S C -0.949 173.431 174.600 -0.366 0.000 1.092 262 S CA -0.739 57.376 58.200 -0.141 0.000 0.980 262 S CB 1.674 64.853 63.200 -0.035 0.000 1.048 262 S HN 0.258 nan 8.310 nan 0.000 0.483 263 F N 1.162 121.119 119.950 0.011 0.000 2.427 263 F HA 0.373 4.900 4.527 -0.000 0.000 0.346 263 F C 0.746 176.579 175.800 0.054 0.000 1.120 263 F CA -0.839 57.116 58.000 -0.075 0.000 1.033 263 F CB 0.902 39.772 39.000 -0.216 0.000 1.126 263 F HN 0.785 nan 8.300 nan 0.000 0.462 264 H N 4.829 123.928 119.070 0.048 0.000 2.934 264 H HA 0.421 4.977 4.556 -0.000 0.000 0.273 264 H C -0.824 174.546 175.328 0.071 0.000 1.121 264 H CA -0.320 55.763 56.048 0.057 0.000 1.451 264 H CB 0.409 30.172 29.762 0.002 0.000 1.469 264 H HN 0.553 nan 8.280 nan 0.000 0.476 265 L N 5.341 126.787 121.223 0.371 0.000 2.445 265 L HA 0.295 4.635 4.340 -0.000 0.000 0.252 265 L C 0.450 177.471 176.870 0.253 0.000 1.105 265 L CA -0.510 54.449 54.840 0.198 0.000 0.943 265 L CB 1.137 43.225 42.059 0.048 0.000 1.277 265 L HN 0.982 nan 8.230 nan 0.000 0.465 266 G N 1.066 109.958 108.800 0.155 0.000 2.547 266 G HA2 0.016 3.976 3.960 -0.000 0.000 0.226 266 G HA3 0.016 3.976 3.960 -0.000 0.000 0.226 266 G C 0.932 175.976 174.900 0.240 0.000 0.871 266 G CA 0.315 45.527 45.100 0.186 0.000 1.142 266 G HN 1.098 nan 8.290 nan 0.000 0.362 267 G N 1.595 110.539 108.800 0.240 0.000 3.639 267 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.224 267 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.224 267 G C 0.894 175.850 174.900 0.094 0.000 1.339 267 G CA 1.687 46.909 45.100 0.204 0.000 0.933 267 G HN 1.908 nan 8.290 nan 0.000 0.568 268 K N 1.953 122.314 120.400 -0.065 0.000 2.118 268 K HA 0.547 4.867 4.320 -0.000 0.000 0.264 268 K C -0.281 176.247 176.600 -0.120 0.000 1.000 268 K CA -0.251 55.910 56.287 -0.211 0.000 0.929 268 K CB 0.740 32.945 32.500 -0.491 0.000 1.021 268 K HN 0.170 nan 8.250 nan 0.000 0.463 269 E N 3.286 123.314 120.200 -0.286 0.000 2.092 269 E HA 0.106 4.456 4.350 -0.000 0.000 0.271 269 E C -1.102 175.342 176.600 -0.259 0.000 0.919 269 E CA -0.449 55.833 56.400 -0.196 0.000 0.760 269 E CB 0.735 30.299 29.700 -0.226 0.000 1.106 269 E HN 0.479 nan 8.360 nan 0.000 0.408 270 Y N 1.439 121.723 120.300 -0.027 0.000 2.452 270 Y HA 0.126 4.676 4.550 -0.000 0.000 0.348 270 Y C 0.880 176.946 175.900 0.276 0.000 0.985 270 Y CA -0.047 58.009 58.100 -0.074 0.000 1.214 270 Y CB 0.836 39.046 38.460 -0.417 0.000 1.136 270 Y HN 0.114 nan 8.280 nan 0.000 0.523 271 T N 5.165 119.950 114.554 0.386 0.000 2.907 271 T HA 0.642 4.992 4.350 -0.000 0.000 0.284 271 T C -0.699 174.224 174.700 0.372 0.000 1.004 271 T CA -0.573 61.723 62.100 0.327 0.000 1.063 271 T CB 0.792 69.749 68.868 0.149 0.000 0.992 271 T HN 0.272 nan 8.240 nan 0.000 0.483 272 L N 2.726 124.144 121.223 0.325 0.000 2.409 272 L HA 0.455 4.795 4.340 -0.000 0.000 0.272 272 L C 0.705 177.743 176.870 0.280 0.000 0.980 272 L CA -0.625 54.393 54.840 0.298 0.000 0.826 272 L CB 2.254 44.575 42.059 0.436 0.000 1.268 272 L HN 0.826 nan 8.230 nan 0.000 0.407 273 T N -1.853 112.792 114.554 0.151 0.000 2.847 273 T HA 0.230 4.580 4.350 -0.000 0.000 0.279 273 T C 1.339 175.993 174.700 -0.077 0.000 0.984 273 T CA -0.008 62.137 62.100 0.074 0.000 0.988 273 T CB 1.245 70.113 68.868 -0.000 0.000 1.040 273 T HN 0.621 nan 8.240 nan 0.000 0.528 274 S N 0.475 116.006 115.700 -0.282 0.000 2.419 274 S HA -0.108 4.362 4.470 -0.000 0.000 0.235 274 S C 2.292 176.590 174.600 -0.502 0.000 1.019 274 S CA 0.682 58.399 58.200 -0.805 0.000 0.982 274 S CB -1.176 61.745 63.200 -0.466 0.000 0.789 274 S HN 1.042 nan 8.310 nan 0.000 0.490 275 A N 1.834 124.523 122.820 -0.219 0.000 2.067 275 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 275 A C 1.787 179.305 177.584 -0.110 0.000 1.158 275 A CA 1.454 53.424 52.037 -0.112 0.000 0.661 275 A CB -0.458 18.515 19.000 -0.044 0.000 0.801 275 A HN 0.537 nan 8.150 nan 0.000 0.452 276 D N -1.418 118.918 120.400 -0.106 0.000 2.216 276 D HA -0.026 4.614 4.640 -0.000 0.000 0.208 276 D C 1.394 177.695 176.300 0.002 0.000 0.960 276 D CA 1.505 55.491 54.000 -0.022 0.000 0.861 276 D CB -0.345 40.492 40.800 0.060 0.000 0.985 276 D HN 0.807 nan 8.370 nan 0.000 0.493 277 Y N -0.625 119.650 120.300 -0.042 0.000 2.458 277 Y HA 0.475 5.025 4.550 -0.000 0.000 0.256 277 Y C -0.030 175.774 175.900 -0.160 0.000 1.159 277 Y CA -0.573 57.481 58.100 -0.076 0.000 1.261 277 Y CB 0.056 38.539 38.460 0.037 0.000 1.119 277 Y HN -0.357 nan 8.280 nan 0.000 0.524 278 V N 2.212 121.959 119.914 -0.279 0.000 2.417 278 V HA 0.241 4.361 4.120 -0.000 0.000 0.291 278 V C -0.743 175.246 176.094 -0.175 0.000 1.024 278 V CA -0.965 61.225 62.300 -0.182 0.000 0.861 278 V CB 0.900 32.616 31.823 -0.178 0.000 0.985 278 V HN 0.144 nan 8.190 nan 0.000 0.436 279 F N 3.756 123.724 119.950 0.030 0.000 2.466 279 F HA 0.273 4.800 4.527 -0.000 0.000 0.363 279 F C 1.177 176.933 175.800 -0.072 0.000 1.109 279 F CA -0.038 57.964 58.000 0.005 0.000 1.161 279 F CB 0.698 39.719 39.000 0.035 0.000 1.117 279 F HN 0.439 nan 8.300 nan 0.000 0.539 280 Q N 4.249 124.062 119.800 0.022 0.000 2.771 280 Q HA 0.065 4.405 4.340 -0.000 0.000 0.239 280 Q C 0.816 176.670 176.000 -0.243 0.000 1.231 280 Q CA -0.170 55.491 55.803 -0.236 0.000 1.056 280 Q CB 0.700 29.102 28.738 -0.559 0.000 1.284 280 Q HN 0.663 nan 8.270 nan 0.000 0.558 281 E N 0.684 120.817 120.200 -0.112 0.000 2.160 281 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 281 E C 0.997 177.511 176.600 -0.144 0.000 0.991 281 E CA 0.871 57.216 56.400 -0.092 0.000 0.810 281 E CB 0.337 30.003 29.700 -0.057 0.000 0.742 281 E HN 0.506 nan 8.360 nan 0.000 0.466 282 S N -1.948 113.617 115.700 -0.224 0.000 2.705 282 S HA 0.423 4.893 4.470 -0.000 0.000 0.280 282 S C -0.708 173.657 174.600 -0.393 0.000 1.174 282 S CA -0.738 57.335 58.200 -0.210 0.000 0.823 282 S CB 0.566 63.725 63.200 -0.068 0.000 1.162 282 S HN -0.020 nan 8.310 nan 0.000 0.487 283 Y N 1.136 121.446 120.300 0.018 0.000 2.675 283 Y HA 0.417 4.967 4.550 -0.000 0.000 0.248 283 Y C 1.189 177.096 175.900 0.011 0.000 1.161 283 Y CA -0.032 58.075 58.100 0.013 0.000 1.203 283 Y CB 0.506 38.970 38.460 0.008 0.000 1.262 283 Y HN 0.812 nan 8.280 nan 0.000 0.544 284 S N -0.235 115.531 115.700 0.110 0.000 2.632 284 S HA 0.162 4.632 4.470 -0.000 0.000 0.267 284 S C 1.180 175.815 174.600 0.058 0.000 1.276 284 S CA 0.079 58.324 58.200 0.076 0.000 0.998 284 S CB 1.279 64.508 63.200 0.048 0.000 0.953 284 S HN 0.260 nan 8.310 nan 0.000 0.547 285 S N 0.300 116.028 115.700 0.047 0.000 2.634 285 S HA 0.250 4.720 4.470 -0.000 0.000 0.221 285 S C 0.553 175.170 174.600 0.028 0.000 0.952 285 S CA -0.585 57.637 58.200 0.038 0.000 0.930 285 S CB -0.459 62.761 63.200 0.034 0.000 0.780 285 S HN 0.795 nan 8.310 nan 0.000 0.498 286 K N 0.623 121.038 120.400 0.025 0.000 2.447 286 K HA 0.327 4.647 4.320 -0.000 0.000 0.205 286 K C -0.347 176.262 176.600 0.015 0.000 1.059 286 K CA -0.353 55.945 56.287 0.019 0.000 1.065 286 K CB 0.501 33.011 32.500 0.017 0.000 0.885 286 K HN 0.096 nan 8.250 nan 0.000 0.545 287 K N 1.284 121.694 120.400 0.016 0.000 2.385 287 K HA 0.424 4.744 4.320 -0.000 0.000 0.248 287 K C -0.900 175.707 176.600 0.013 0.000 0.955 287 K CA -1.043 55.250 56.287 0.010 0.000 0.816 287 K CB 2.150 34.651 32.500 0.002 0.000 1.250 287 K HN -0.131 nan 8.250 nan 0.000 0.434 288 L N 1.465 122.695 121.223 0.012 0.000 2.272 288 L HA 0.340 4.680 4.340 -0.000 0.000 0.289 288 L C -0.406 176.478 176.870 0.023 0.000 1.032 288 L CA -0.344 54.508 54.840 0.020 0.000 0.810 288 L CB 1.142 43.213 42.059 0.020 0.000 1.205 288 L HN 0.577 nan 8.230 nan 0.000 0.422 289 c N 1.788 120.409 118.600 0.034 0.000 2.355 289 c HA 0.629 5.198 4.570 -0.000 0.000 0.332 289 c C 0.828 174.975 174.090 0.094 0.000 1.255 289 c CA -0.496 55.864 56.329 0.051 0.000 1.792 289 c CB 1.302 43.829 42.510 0.027 0.000 2.300 289 c HN 0.823 nan 8.230 nan 0.000 0.515 290 T N 4.327 118.966 114.554 0.143 0.000 2.904 290 T HA 0.408 4.758 4.350 -0.000 0.000 0.290 290 T C 0.034 174.907 174.700 0.288 0.000 1.018 290 T CA -0.206 62.010 62.100 0.193 0.000 1.075 290 T CB 0.407 69.394 68.868 0.198 0.000 0.986 290 T HN 0.358 nan 8.240 nan 0.000 0.523 291 L N 1.224 122.570 121.223 0.204 0.000 2.387 291 L HA 0.581 4.921 4.340 -0.000 0.000 0.266 291 L C 0.921 177.906 176.870 0.191 0.000 1.059 291 L CA -0.952 53.990 54.840 0.170 0.000 0.801 291 L CB 1.123 43.264 42.059 0.137 0.000 1.223 291 L HN 0.730 nan 8.230 nan 0.000 0.456 292 A N 2.803 125.651 122.820 0.046 0.000 2.640 292 A HA 0.466 4.786 4.320 -0.000 0.000 0.282 292 A C 0.273 178.012 177.584 0.259 0.000 1.357 292 A CA -0.037 52.065 52.037 0.109 0.000 0.946 292 A CB -0.601 18.301 19.000 -0.162 0.000 1.065 292 A HN 0.544 nan 8.150 nan 0.000 0.541 293 I N 1.206 121.898 120.570 0.204 0.000 2.583 293 I HA 0.245 4.415 4.170 -0.000 0.000 0.276 293 I C -0.984 175.234 176.117 0.170 0.000 1.089 293 I CA -0.625 60.810 61.300 0.224 0.000 1.103 293 I CB 0.730 38.801 38.000 0.118 0.000 1.209 293 I HN 0.182 nan 8.210 nan 0.000 0.484 294 H N 3.160 122.234 119.070 0.007 0.000 2.483 294 H HA 0.668 5.224 4.556 -0.000 0.000 0.338 294 H C 0.238 175.642 175.328 0.127 0.000 1.152 294 H CA -0.552 55.531 56.048 0.058 0.000 1.264 294 H CB 1.430 31.210 29.762 0.030 0.000 1.510 294 H HN 0.604 nan 8.280 nan 0.000 0.530 295 A N 2.725 125.691 122.820 0.244 0.000 2.327 295 A HA 0.569 4.889 4.320 -0.000 0.000 0.283 295 A C -0.277 177.408 177.584 0.168 0.000 1.127 295 A CA -0.485 51.645 52.037 0.156 0.000 0.810 295 A CB 0.189 19.276 19.000 0.144 0.000 1.066 295 A HN 0.723 nan 8.150 nan 0.000 0.492 296 M N 2.328 121.984 119.600 0.093 0.000 2.322 296 M HA 0.291 4.771 4.480 -0.000 0.000 0.285 296 M C -2.181 174.133 176.300 0.023 0.000 1.119 296 M CA -0.544 54.805 55.300 0.082 0.000 0.953 296 M CB 1.966 34.628 32.600 0.104 0.000 1.701 296 M HN 0.612 nan 8.290 nan 0.000 0.479 297 D N 6.268 126.681 120.400 0.021 0.000 2.412 297 D HA 0.444 5.084 4.640 -0.000 0.000 0.224 297 D C -0.534 175.769 176.300 0.004 0.000 1.093 297 D CA 0.090 54.087 54.000 -0.005 0.000 0.850 297 D CB 1.082 41.881 40.800 -0.002 0.000 1.046 297 D HN 0.564 nan 8.370 nan 0.000 0.507 298 I N 4.540 125.114 120.570 0.006 0.000 2.331 298 I HA 0.228 4.398 4.170 -0.000 0.000 0.292 298 I C -1.912 174.216 176.117 0.018 0.000 0.998 298 I CA -1.868 59.446 61.300 0.024 0.000 1.267 298 I CB 1.522 39.550 38.000 0.047 0.000 1.386 298 I HN 0.010 nan 8.210 nan 0.000 0.476 299 P HA 0.310 nan 4.420 nan 0.000 0.274 299 P C -2.682 174.633 177.300 0.026 0.000 1.246 299 P CA -1.655 61.456 63.100 0.018 0.000 0.795 299 P CB -0.025 31.685 31.700 0.017 0.000 1.006 300 P HA 0.098 nan 4.420 nan 0.000 0.270 300 P C -1.307 176.009 177.300 0.026 0.000 1.223 300 P CA -0.650 62.463 63.100 0.021 0.000 0.785 300 P CB -0.646 31.063 31.700 0.015 0.000 0.923 301 P HA -0.017 nan 4.420 nan 0.000 0.240 301 P C 0.789 178.101 177.300 0.021 0.000 1.190 301 P CA 0.928 64.038 63.100 0.017 0.000 0.781 301 P CB -0.004 31.701 31.700 0.010 0.000 0.931 302 T N -0.677 113.896 114.554 0.032 0.000 2.777 302 T HA 0.046 4.396 4.350 -0.000 0.000 0.266 302 T C 1.281 176.008 174.700 0.045 0.000 1.040 302 T CA 1.500 63.626 62.100 0.042 0.000 1.141 302 T CB -0.482 68.425 68.868 0.064 0.000 0.868 302 T HN 0.244 nan 8.240 nan 0.000 0.444 303 G N 1.700 110.524 108.800 0.040 0.000 2.667 303 G HA2 0.573 4.533 3.960 -0.000 0.000 0.310 303 G HA3 0.573 4.533 3.960 -0.000 0.000 0.310 303 G C -2.885 172.026 174.900 0.019 0.000 1.259 303 G CA -1.591 43.529 45.100 0.032 0.000 1.019 303 G HN 0.012 nan 8.290 nan 0.000 0.496 304 P HA 0.231 nan 4.420 nan 0.000 0.281 304 P C -0.047 177.257 177.300 0.007 0.000 1.252 304 P CA 0.029 63.124 63.100 -0.008 0.000 0.778 304 P CB 1.555 33.233 31.700 -0.036 0.000 0.895 305 T N 1.026 115.592 114.554 0.020 0.000 2.628 305 T HA 0.566 4.916 4.350 -0.000 0.000 0.223 305 T C -0.738 174.006 174.700 0.073 0.000 0.959 305 T CA -0.364 61.794 62.100 0.095 0.000 1.113 305 T CB 0.442 69.391 68.868 0.134 0.000 2.140 305 T HN 0.406 nan 8.240 nan 0.000 0.516 306 W N -0.342 120.978 121.300 0.034 0.000 3.137 306 W HA 0.664 5.324 4.660 -0.000 0.000 0.324 306 W C -1.513 175.017 176.519 0.017 0.000 1.253 306 W CA -0.877 56.489 57.345 0.034 0.000 1.183 306 W CB 1.946 31.423 29.460 0.027 0.000 1.424 306 W HN 0.858 nan 8.180 nan 0.000 0.566 307 A N 2.786 125.789 122.820 0.304 0.000 2.353 307 A HA 0.767 5.087 4.320 -0.000 0.000 0.299 307 A C -1.540 176.100 177.584 0.092 0.000 1.089 307 A CA -0.696 51.441 52.037 0.167 0.000 0.736 307 A CB 0.749 19.842 19.000 0.156 0.000 1.195 307 A HN 0.601 nan 8.150 nan 0.000 0.447 308 L N 3.965 125.163 121.223 -0.041 0.000 2.282 308 L HA 0.455 4.795 4.340 -0.000 0.000 0.287 308 L C 1.061 177.955 176.870 0.040 0.000 1.075 308 L CA -0.271 54.467 54.840 -0.169 0.000 0.839 308 L CB 0.733 42.434 42.059 -0.597 0.000 1.219 308 L HN 0.902 nan 8.230 nan 0.000 0.434 309 G N 1.345 110.216 108.800 0.118 0.000 2.695 309 G HA2 0.411 4.371 3.960 -0.000 0.000 0.213 309 G HA3 0.411 4.371 3.960 -0.000 0.000 0.213 309 G C 1.009 176.010 174.900 0.169 0.000 1.406 309 G CA 0.267 45.449 45.100 0.136 0.000 1.049 309 G HN 0.598 nan 8.290 nan 0.000 0.573 310 A N -1.249 121.688 122.820 0.195 0.000 1.978 310 A HA -0.043 4.277 4.320 -0.000 0.000 0.220 310 A C 2.422 180.132 177.584 0.211 0.000 1.170 310 A CA 2.660 54.851 52.037 0.257 0.000 0.636 310 A CB -1.135 18.042 19.000 0.295 0.000 0.810 310 A HN 0.530 nan 8.150 nan 0.000 0.448 311 T N -1.073 113.626 114.554 0.243 0.000 2.684 311 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 311 T C 1.603 176.411 174.700 0.181 0.000 1.036 311 T CA 1.744 63.988 62.100 0.240 0.000 1.148 311 T CB -0.359 68.699 68.868 0.316 0.000 0.863 311 T HN 0.515 nan 8.240 nan 0.000 0.436 312 F N 1.009 120.969 119.950 0.016 0.000 2.234 312 F HA 0.180 4.707 4.527 -0.000 0.000 0.296 312 F C 1.870 177.649 175.800 -0.035 0.000 1.089 312 F CA 0.530 58.491 58.000 -0.064 0.000 1.343 312 F CB -0.252 38.601 39.000 -0.244 0.000 1.040 312 F HN 0.078 nan 8.300 nan 0.000 0.498 313 I N -0.282 120.279 120.570 -0.015 0.000 2.439 313 I HA -0.215 3.955 4.170 -0.000 0.000 0.251 313 I C 2.481 178.499 176.117 -0.165 0.000 1.139 313 I CA 0.913 62.129 61.300 -0.141 0.000 1.438 313 I CB -0.537 37.301 38.000 -0.270 0.000 1.085 313 I HN -0.001 nan 8.210 nan 0.000 0.427 314 R N 1.502 121.944 120.500 -0.096 0.000 2.117 314 R HA -0.266 4.074 4.340 -0.000 0.000 0.243 314 R C 2.252 178.479 176.300 -0.122 0.000 1.143 314 R CA 1.998 58.055 56.100 -0.072 0.000 0.968 314 R CB -0.099 30.207 30.300 0.009 0.000 0.863 314 R HN 0.254 nan 8.270 nan 0.000 0.444 315 K N -1.093 119.153 120.400 -0.257 0.000 2.098 315 K HA 0.003 4.323 4.320 -0.000 0.000 0.203 315 K C -0.440 175.721 176.600 -0.732 0.000 1.051 315 K CA 0.770 56.759 56.287 -0.496 0.000 0.957 315 K CB 0.242 32.349 32.500 -0.655 0.000 0.738 315 K HN -0.016 nan 8.250 nan 0.000 0.447 316 F N 0.854 120.609 119.950 -0.326 0.000 2.444 316 F HA 0.251 4.778 4.527 -0.000 0.000 0.342 316 F C -0.412 175.388 175.800 -0.000 0.000 1.121 316 F CA -1.344 56.534 58.000 -0.204 0.000 0.997 316 F CB 0.952 39.635 39.000 -0.528 0.000 1.130 316 F HN -0.088 nan 8.300 nan 0.000 0.454 317 Y N 2.530 122.958 120.300 0.213 0.000 2.425 317 Y HA 0.344 4.894 4.550 -0.000 0.000 0.331 317 Y C 0.096 176.158 175.900 0.271 0.000 1.157 317 Y CA 0.058 58.300 58.100 0.237 0.000 1.372 317 Y CB 0.601 39.219 38.460 0.263 0.000 1.253 317 Y HN 0.581 nan 8.280 nan 0.000 0.536 318 T N 6.675 121.248 114.554 0.031 0.000 2.863 318 T HA 0.284 4.634 4.350 -0.000 0.000 0.285 318 T C -1.290 173.155 174.700 -0.425 0.000 1.009 318 T CA -0.917 61.090 62.100 -0.155 0.000 0.989 318 T CB 1.324 69.970 68.868 -0.369 0.000 1.004 318 T HN 0.639 nan 8.240 nan 0.000 0.455 319 E N 2.295 122.056 120.200 -0.732 0.000 2.216 319 E HA 0.392 4.742 4.350 -0.000 0.000 0.260 319 E C -1.420 174.607 176.600 -0.955 0.000 0.880 319 E CA -0.680 55.273 56.400 -0.745 0.000 0.765 319 E CB 0.755 29.887 29.700 -0.948 0.000 1.174 319 E HN 0.439 nan 8.360 nan 0.000 0.417 320 F N 3.097 122.491 119.950 -0.926 0.000 2.390 320 F HA 0.191 4.718 4.527 -0.000 0.000 0.361 320 F C 0.510 175.923 175.800 -0.644 0.000 1.124 320 F CA -0.724 56.587 58.000 -1.148 0.000 1.149 320 F CB 0.817 38.395 39.000 -2.370 0.000 1.160 320 F HN 0.332 nan 8.300 nan 0.000 0.501 321 D N 3.650 124.006 120.400 -0.073 0.000 2.456 321 D HA 0.159 4.799 4.640 -0.000 0.000 0.219 321 D C 1.262 177.736 176.300 0.289 0.000 1.126 321 D CA -0.116 53.925 54.000 0.069 0.000 0.890 321 D CB 0.586 41.371 40.800 -0.025 0.000 1.025 321 D HN 0.312 nan 8.370 nan 0.000 0.511 322 R N 2.875 123.582 120.500 0.344 0.000 2.090 322 R HA -0.061 4.279 4.340 -0.000 0.000 0.228 322 R C 1.917 178.348 176.300 0.218 0.000 1.110 322 R CA 0.661 56.971 56.100 0.349 0.000 0.973 322 R CB -0.208 30.326 30.300 0.391 0.000 0.869 322 R HN 0.472 nan 8.270 nan 0.000 0.440 323 R N 0.922 121.521 120.500 0.165 0.000 2.080 323 R HA -0.106 4.234 4.340 -0.000 0.000 0.236 323 R C 0.970 177.303 176.300 0.055 0.000 1.137 323 R CA 2.170 58.327 56.100 0.095 0.000 0.943 323 R CB -0.141 30.197 30.300 0.064 0.000 0.846 323 R HN 0.130 nan 8.270 nan 0.000 0.431 324 N N 0.518 119.232 118.700 0.023 0.000 2.336 324 N HA 0.066 4.806 4.740 -0.000 0.000 0.189 324 N C -0.788 174.730 175.510 0.014 0.000 1.113 324 N CA 0.231 53.269 53.050 -0.020 0.000 0.858 324 N CB 0.162 38.582 38.487 -0.111 0.000 0.970 324 N HN 0.301 nan 8.380 nan 0.000 0.471 325 N N 1.242 119.994 118.700 0.087 0.000 2.686 325 N HA -0.233 4.507 4.740 -0.000 0.000 0.261 325 N C -0.748 174.823 175.510 0.102 0.000 1.001 325 N CA 0.366 53.486 53.050 0.116 0.000 0.764 325 N CB -0.422 38.087 38.487 0.036 0.000 0.898 325 N HN 0.490 nan 8.380 nan 0.000 0.544 326 R N -0.122 120.463 120.500 0.140 0.000 2.855 326 R HA 0.750 5.090 4.340 -0.000 0.000 0.266 326 R C -1.275 175.098 176.300 0.122 0.000 1.034 326 R CA -0.755 55.399 56.100 0.091 0.000 0.944 326 R CB 1.401 31.686 30.300 -0.024 0.000 1.219 326 R HN 0.040 nan 8.270 nan 0.000 0.474 327 I N 0.653 121.218 120.570 -0.008 0.000 2.466 327 I HA 0.419 4.589 4.170 -0.000 0.000 0.289 327 I C -0.066 175.730 176.117 -0.533 0.000 1.026 327 I CA -0.965 60.132 61.300 -0.339 0.000 1.078 327 I CB 2.375 40.103 38.000 -0.453 0.000 1.249 327 I HN 0.875 nan 8.210 nan 0.000 0.429 328 G N 5.263 113.616 108.800 -0.745 0.000 2.417 328 G HA2 0.756 4.716 3.960 -0.000 0.000 0.334 328 G HA3 0.756 4.716 3.960 -0.000 0.000 0.334 328 G C -1.296 173.135 174.900 -0.781 0.000 1.150 328 G CA -0.359 44.146 45.100 -0.991 0.000 0.923 328 G HN 0.439 nan 8.290 nan 0.000 0.485 329 F N 0.554 120.451 119.950 -0.088 0.000 2.562 329 F HA 0.600 5.127 4.527 -0.000 0.000 0.319 329 F C 0.240 176.209 175.800 0.281 0.000 1.154 329 F CA -0.886 57.188 58.000 0.125 0.000 0.931 329 F CB 2.808 41.757 39.000 -0.085 0.000 1.198 329 F HN 0.677 nan 8.300 nan 0.000 0.444 330 A N 4.381 127.484 122.820 0.471 0.000 2.381 330 A HA 0.510 4.830 4.320 -0.000 0.000 0.299 330 A C -0.996 176.766 177.584 0.296 0.000 1.049 330 A CA -0.712 51.412 52.037 0.144 0.000 0.715 330 A CB 1.522 20.153 19.000 -0.615 0.000 1.222 330 A HN 0.769 nan 8.150 nan 0.000 0.428 331 L N 2.938 124.311 121.223 0.251 0.000 2.810 331 L HA 0.122 4.462 4.340 -0.000 0.000 0.279 331 L C 0.779 177.690 176.870 0.068 0.000 1.144 331 L CA 0.844 55.718 54.840 0.057 0.000 0.998 331 L CB -0.765 41.292 42.059 -0.005 0.000 1.342 331 L HN 0.913 nan 8.230 nan 0.000 0.473 332 A N 7.677 130.536 122.820 0.065 0.000 2.407 332 A HA 0.543 4.863 4.320 -0.000 0.000 0.248 332 A C 0.458 178.131 177.584 0.149 0.000 1.082 332 A CA -0.144 52.032 52.037 0.232 0.000 0.785 332 A CB 0.450 19.633 19.000 0.306 0.000 1.020 332 A HN 0.947 nan 8.150 nan 0.000 0.489 333 R N 0.000 120.615 120.500 0.191 0.000 2.786 333 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 333 R CA 0.000 56.170 56.100 0.117 0.000 0.921 333 R CB 0.000 30.302 30.300 0.003 0.000 0.687 333 R HN 0.000 nan 8.270 nan 0.000 0.535