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 2ren_1_A DATA FIRST_RESID 4 DATA SEQUENCE GNTTSSVILT NYMDTQYYGE IGIGTPPQTF KVVFDTGSSN VWVPSSKcSX DATA SEQUENCE XXTAcVYHKL FDASDSSSYK HNGTELTLRY STGTVSGFLS QDIITVGGIT DATA SEQUENCE VTQMFGEVTE MPALPFMLAE FDGVVGMGFI EQAIGRVTPI FDNIISQGVL DATA SEQUENCE KEDVFSFYYN RDXXXXXSLG GQIVLGGSDP QHYEGNFHYI NLIKTGVWQI DATA SEQUENCE QMKGVSVGSS TLLcEDGcLA LVDTGASYIS GSTSSIEKLM EALGAKKRLF DATA SEQUENCE DYVVKcNEGP TLPDISFHLG GKEYTLTSAD YVFXXXXXXX XXcTLAIHAM DATA SEQUENCE DIPPPTGPTW ALGATFIRKF YTEFDRRNNR IGFALAR 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 4 G C 0.000 174.905 174.900 0.008 0.000 0.946 4 G CA 0.000 45.104 45.100 0.007 0.000 0.502 5 N N 2.130 120.836 118.700 0.010 0.000 2.402 5 N HA 0.426 5.162 4.740 -0.007 0.000 0.252 5 N C 0.166 175.688 175.510 0.020 0.000 1.118 5 N CA 0.393 53.451 53.050 0.013 0.000 0.945 5 N CB 0.940 39.435 38.487 0.014 0.000 1.147 5 N HN 0.073 nan 8.380 nan 0.000 0.495 6 T N 1.276 115.842 114.554 0.020 0.000 2.899 6 T HA 0.484 4.830 4.350 -0.007 0.000 0.284 6 T C -0.014 174.711 174.700 0.042 0.000 1.004 6 T CA -0.168 61.948 62.100 0.027 0.000 1.043 6 T CB 0.753 69.632 68.868 0.019 0.000 1.013 6 T HN 0.293 nan 8.240 nan 0.000 0.518 7 T N 2.200 116.780 114.554 0.044 0.000 3.187 7 T HA 0.404 4.750 4.350 -0.007 0.000 0.328 7 T C -0.547 174.179 174.700 0.043 0.000 0.951 7 T CA -0.740 61.392 62.100 0.055 0.000 1.049 7 T CB 0.858 69.761 68.868 0.058 0.000 1.015 7 T HN 0.497 nan 8.240 nan 0.000 0.461 8 S N 1.849 117.572 115.700 0.039 0.000 2.608 8 S HA 0.788 5.254 4.470 -0.007 0.000 0.291 8 S C -0.074 174.531 174.600 0.008 0.000 1.146 8 S CA -0.878 57.334 58.200 0.020 0.000 1.043 8 S CB 1.825 65.032 63.200 0.010 0.000 1.037 8 S HN 0.562 nan 8.310 nan 0.000 0.520 9 S N 1.039 116.740 115.700 0.001 0.000 2.532 9 S HA 0.666 5.132 4.470 -0.007 0.000 0.299 9 S C -1.238 173.345 174.600 -0.030 0.000 1.105 9 S CA -0.550 57.646 58.200 -0.006 0.000 1.018 9 S CB 0.646 63.865 63.200 0.031 0.000 1.021 9 S HN 0.487 nan 8.310 nan 0.000 0.483 10 V N 5.627 125.493 119.914 -0.080 0.000 2.531 10 V HA 0.545 4.661 4.120 -0.007 0.000 0.301 10 V C -0.280 175.778 176.094 -0.059 0.000 1.034 10 V CA -0.839 61.408 62.300 -0.089 0.000 0.865 10 V CB 1.437 33.134 31.823 -0.210 0.000 0.995 10 V HN 0.861 nan 8.190 nan 0.000 0.424 11 I N 5.632 126.203 120.570 0.002 0.000 2.385 11 I HA 0.663 4.829 4.170 -0.007 0.000 0.294 11 I C -0.738 175.394 176.117 0.025 0.000 0.988 11 I CA 0.275 61.594 61.300 0.032 0.000 1.265 11 I CB 1.029 39.065 38.000 0.059 0.000 1.388 11 I HN 0.502 nan 8.210 nan 0.000 0.480 12 L N 5.625 126.866 121.223 0.031 0.000 2.334 12 L HA 0.615 4.950 4.340 -0.007 0.000 0.272 12 L C 0.048 176.865 176.870 -0.089 0.000 1.020 12 L CA -0.824 54.017 54.840 0.003 0.000 0.812 12 L CB 1.750 43.870 42.059 0.102 0.000 1.264 12 L HN 0.587 nan 8.230 nan 0.000 0.439 13 T N 0.686 115.062 114.554 -0.298 0.000 2.799 13 T HA 0.193 4.539 4.350 -0.007 0.000 0.286 13 T C -0.160 174.262 174.700 -0.463 0.000 0.973 13 T CA -0.410 61.430 62.100 -0.434 0.000 1.035 13 T CB 0.911 69.356 68.868 -0.705 0.000 0.932 13 T HN 0.411 nan 8.240 nan 0.000 0.469 14 N N 2.291 120.786 118.700 -0.342 0.000 2.589 14 N HA 0.099 4.835 4.740 -0.007 0.000 0.232 14 N C -1.433 173.891 175.510 -0.311 0.000 1.015 14 N CA -0.667 52.073 53.050 -0.517 0.000 0.931 14 N CB -0.001 38.184 38.487 -0.504 0.000 1.150 14 N HN 0.624 nan 8.380 nan 0.000 0.512 15 Y N 6.379 126.487 120.300 -0.321 0.000 2.627 15 Y HA 0.151 4.696 4.550 -0.010 0.000 0.347 15 Y C 0.767 176.559 175.900 -0.180 0.000 1.099 15 Y CA -0.532 57.509 58.100 -0.098 0.000 1.408 15 Y CB -0.207 38.352 38.460 0.164 0.000 1.247 15 Y HN 0.596 nan 8.280 nan 0.000 0.506 16 M N 3.212 122.444 119.600 -0.613 0.000 2.175 16 M HA -0.382 4.094 4.480 -0.007 0.000 0.192 16 M C -0.246 175.857 176.300 -0.329 0.000 0.473 16 M CA 1.401 56.403 55.300 -0.497 0.000 0.414 16 M CB -1.681 30.544 32.600 -0.626 0.000 1.069 16 M HN 0.692 nan 8.290 nan 0.000 0.933 17 D N -1.881 118.323 120.400 -0.327 0.000 3.028 17 D HA -0.231 4.405 4.640 -0.007 0.000 0.211 17 D C 1.222 177.503 176.300 -0.031 0.000 1.136 17 D CA 2.299 56.230 54.000 -0.116 0.000 0.987 17 D CB -1.075 39.809 40.800 0.140 0.000 1.128 17 D HN 0.966 nan 8.370 nan 0.000 0.406 18 T N -3.536 110.931 114.554 -0.146 0.000 3.023 18 T HA 0.136 4.482 4.350 -0.007 0.000 0.249 18 T C 0.735 175.459 174.700 0.039 0.000 1.050 18 T CA 0.113 62.172 62.100 -0.069 0.000 1.088 18 T CB 0.656 69.491 68.868 -0.056 0.000 0.946 18 T HN 0.120 nan 8.240 nan 0.000 0.480 19 Q N 0.448 120.263 119.800 0.025 0.000 2.292 19 Q HA 0.506 4.842 4.340 -0.007 0.000 0.270 19 Q C -2.010 173.986 176.000 -0.007 0.000 1.024 19 Q CA -0.772 55.135 55.803 0.174 0.000 0.768 19 Q CB 2.063 31.038 28.738 0.395 0.000 1.250 19 Q HN 0.410 nan 8.270 nan 0.000 0.447 20 Y N 2.224 122.519 120.300 -0.008 0.000 2.341 20 Y HA 0.497 5.044 4.550 -0.006 0.000 0.338 20 Y C -0.569 175.414 175.900 0.138 0.000 0.965 20 Y CA -0.894 57.122 58.100 -0.139 0.000 1.108 20 Y CB 0.963 39.037 38.460 -0.643 0.000 1.180 20 Y HN 0.517 nan 8.280 nan 0.000 0.458 21 Y N -0.206 120.184 120.300 0.149 0.000 2.677 21 Y HA 1.005 5.550 4.550 -0.007 0.000 0.334 21 Y C -0.300 175.727 175.900 0.213 0.000 1.154 21 Y CA -2.040 56.153 58.100 0.155 0.000 1.070 21 Y CB 1.162 39.674 38.460 0.086 0.000 1.294 21 Y HN 0.669 nan 8.280 nan 0.000 0.475 22 G N -0.399 108.657 108.800 0.427 0.000 2.949 22 G HA2 0.594 4.549 3.960 -0.007 0.000 0.285 22 G HA3 0.594 4.549 3.960 -0.007 0.000 0.285 22 G C -1.907 173.172 174.900 0.298 0.000 1.395 22 G CA -1.143 44.190 45.100 0.390 0.000 0.901 22 G HN 0.641 nan 8.290 nan 0.000 0.519 23 E N -0.734 119.618 120.200 0.253 0.000 2.183 23 E HA 0.561 4.907 4.350 -0.007 0.000 0.271 23 E C -0.694 176.016 176.600 0.184 0.000 0.919 23 E CA -0.529 55.979 56.400 0.181 0.000 0.781 23 E CB 2.280 32.059 29.700 0.130 0.000 1.140 23 E HN 0.548 nan 8.360 nan 0.000 0.402 24 I N -1.229 119.425 120.570 0.140 0.000 2.969 24 I HA 0.793 4.959 4.170 -0.007 0.000 0.307 24 I C -0.339 175.851 176.117 0.122 0.000 1.149 24 I CA -0.886 60.480 61.300 0.109 0.000 1.008 24 I CB 2.313 40.336 38.000 0.038 0.000 1.232 24 I HN 0.470 nan 8.210 nan 0.000 0.435 25 G N 4.683 113.539 108.800 0.092 0.000 2.461 25 G HA2 0.763 4.719 3.960 -0.007 0.000 0.323 25 G HA3 0.763 4.719 3.960 -0.007 0.000 0.323 25 G C -1.158 173.795 174.900 0.088 0.000 1.229 25 G CA -0.741 44.428 45.100 0.114 0.000 0.941 25 G HN 0.618 nan 8.290 nan 0.000 0.477 26 I N 1.723 122.387 120.570 0.157 0.000 2.436 26 I HA 0.685 4.851 4.170 -0.007 0.000 0.289 26 I C 0.708 176.956 176.117 0.217 0.000 1.010 26 I CA -0.011 61.311 61.300 0.038 0.000 1.098 26 I CB 1.795 39.624 38.000 -0.286 0.000 1.266 26 I HN 1.038 nan 8.210 nan 0.000 0.434 27 G N 4.285 113.193 108.800 0.180 0.000 2.627 27 G HA2 -0.132 3.824 3.960 -0.007 0.000 0.214 27 G HA3 -0.132 3.824 3.960 -0.007 0.000 0.214 27 G C -0.553 174.453 174.900 0.175 0.000 1.331 27 G CA -0.691 44.561 45.100 0.252 0.000 0.891 27 G HN 0.561 nan 8.290 nan 0.000 0.539 28 T N 3.392 118.049 114.554 0.172 0.000 2.963 28 T HA 0.645 4.991 4.350 -0.007 0.000 0.328 28 T C -2.438 172.322 174.700 0.099 0.000 1.048 28 T CA -0.396 61.775 62.100 0.118 0.000 1.033 28 T CB 2.307 71.238 68.868 0.105 0.000 1.010 28 T HN 0.656 nan 8.240 nan 0.000 0.469 29 P HA 0.440 nan 4.420 nan 0.000 0.278 29 P C -2.916 174.439 177.300 0.093 0.000 1.258 29 P CA -2.205 60.938 63.100 0.072 0.000 0.811 29 P CB -0.233 31.495 31.700 0.047 0.000 1.063 30 P HA 0.151 nan 4.420 nan 0.000 0.264 30 P C -0.593 176.764 177.300 0.094 0.000 1.193 30 P CA 0.429 63.593 63.100 0.107 0.000 0.763 30 P CB 0.168 31.917 31.700 0.081 0.000 0.810 31 Q N 1.358 121.259 119.800 0.168 0.000 2.303 31 Q HA 0.335 4.671 4.340 -0.007 0.000 0.257 31 Q C -0.178 175.846 176.000 0.041 0.000 0.941 31 Q CA -0.434 55.418 55.803 0.082 0.000 0.931 31 Q CB 0.827 29.682 28.738 0.196 0.000 1.215 31 Q HN 0.421 nan 8.270 nan 0.000 0.437 32 T N 0.741 115.218 114.554 -0.128 0.000 2.771 32 T HA 0.559 4.905 4.350 -0.007 0.000 0.291 32 T C -0.503 174.025 174.700 -0.286 0.000 0.954 32 T CA -0.410 61.646 62.100 -0.073 0.000 1.045 32 T CB 0.280 69.134 68.868 -0.024 0.000 0.917 32 T HN 0.217 nan 8.240 nan 0.000 0.484 33 F N 0.896 120.845 119.950 -0.002 0.000 2.561 33 F HA 0.553 5.076 4.527 -0.008 0.000 0.321 33 F C 0.554 176.343 175.800 -0.018 0.000 1.065 33 F CA -1.320 56.664 58.000 -0.026 0.000 0.934 33 F CB 2.150 41.095 39.000 -0.092 0.000 1.215 33 F HN 0.335 nan 8.300 nan 0.000 0.471 34 K N 2.120 122.635 120.400 0.192 0.000 2.211 34 K HA 0.700 5.016 4.320 -0.007 0.000 0.275 34 K C -1.178 175.456 176.600 0.057 0.000 1.024 34 K CA -0.559 55.835 56.287 0.178 0.000 0.887 34 K CB 1.474 34.088 32.500 0.190 0.000 1.084 34 K HN 0.478 nan 8.250 nan 0.000 0.463 35 V N -0.516 119.395 119.914 -0.005 0.000 3.114 35 V HA 0.538 4.654 4.120 -0.007 0.000 0.308 35 V C -0.668 175.231 176.094 -0.325 0.000 1.168 35 V CA -1.143 60.988 62.300 -0.282 0.000 1.015 35 V CB 1.817 33.317 31.823 -0.539 0.000 1.050 35 V HN 0.332 nan 8.190 nan 0.000 0.433 36 V N 2.380 121.992 119.914 -0.505 0.000 2.509 36 V HA 0.496 4.612 4.120 -0.007 0.000 0.284 36 V C -0.566 175.334 176.094 -0.323 0.000 1.047 36 V CA -0.059 62.026 62.300 -0.359 0.000 0.952 36 V CB 1.256 32.714 31.823 -0.609 0.000 0.988 36 V HN 0.715 nan 8.190 nan 0.000 0.469 37 F N 3.404 123.379 119.950 0.041 0.000 2.391 37 F HA 0.425 4.948 4.527 -0.007 0.000 0.359 37 F C 0.200 176.069 175.800 0.115 0.000 1.122 37 F CA -0.471 57.573 58.000 0.073 0.000 1.120 37 F CB 1.153 40.202 39.000 0.082 0.000 1.142 37 F HN 0.439 nan 8.300 nan 0.000 0.483 38 D N 1.824 122.299 120.400 0.125 0.000 2.440 38 D HA 0.130 4.766 4.640 -0.007 0.000 0.252 38 D C 0.889 177.223 176.300 0.056 0.000 1.180 38 D CA -0.482 53.553 54.000 0.059 0.000 0.894 38 D CB 1.113 41.926 40.800 0.021 0.000 1.111 38 D HN 0.525 nan 8.370 nan 0.000 0.544 39 T N 0.111 114.640 114.554 -0.042 0.000 3.052 39 T HA -0.019 4.327 4.350 -0.007 0.000 0.270 39 T C 1.672 176.527 174.700 0.258 0.000 1.147 39 T CA 0.742 62.857 62.100 0.025 0.000 1.089 39 T CB -0.041 68.617 68.868 -0.350 0.000 0.875 39 T HN 0.364 nan 8.240 nan 0.000 0.541 40 G N 0.586 109.500 108.800 0.190 0.000 2.744 40 G HA2 0.293 4.248 3.960 -0.007 0.000 0.211 40 G HA3 0.293 4.248 3.960 -0.007 0.000 0.211 40 G C 0.541 175.585 174.900 0.239 0.000 1.146 40 G CA 0.258 45.491 45.100 0.223 0.000 0.787 40 G HN 0.725 nan 8.290 nan 0.000 0.534 41 S N -1.457 114.383 115.700 0.233 0.000 2.638 41 S HA 0.641 5.107 4.470 -0.007 0.000 0.302 41 S C 0.295 175.013 174.600 0.197 0.000 1.096 41 S CA -0.109 58.236 58.200 0.243 0.000 0.953 41 S CB 2.138 65.548 63.200 0.350 0.000 1.107 41 S HN -0.122 nan 8.310 nan 0.000 0.503 42 S N 1.083 116.888 115.700 0.175 0.000 2.666 42 S HA 0.380 4.845 4.470 -0.007 0.000 0.239 42 S C -0.448 174.219 174.600 0.112 0.000 1.031 42 S CA -0.395 57.886 58.200 0.135 0.000 1.015 42 S CB -0.205 63.073 63.200 0.129 0.000 0.981 42 S HN 0.745 nan 8.310 nan 0.000 0.547 43 N N 0.667 119.451 118.700 0.140 0.000 2.404 43 N HA 0.563 5.299 4.740 -0.007 0.000 0.297 43 N C -0.968 174.620 175.510 0.130 0.000 1.163 43 N CA -0.560 52.574 53.050 0.141 0.000 0.864 43 N CB 1.963 40.558 38.487 0.180 0.000 1.247 43 N HN 0.038 nan 8.380 nan 0.000 0.510 44 V N 1.228 121.202 119.914 0.101 0.000 2.667 44 V HA 0.869 4.985 4.120 -0.007 0.000 0.308 44 V C -1.540 174.632 176.094 0.131 0.000 1.048 44 V CA -0.430 61.864 62.300 -0.010 0.000 0.928 44 V CB 1.074 32.833 31.823 -0.106 0.000 1.004 44 V HN 0.807 nan 8.190 nan 0.000 0.444 45 W N 5.831 127.080 121.300 -0.086 0.000 3.248 45 W HA 0.757 5.412 4.660 -0.008 0.000 0.311 45 W C -2.035 174.358 176.519 -0.211 0.000 1.258 45 W CA -0.433 56.859 57.345 -0.088 0.000 1.191 45 W CB 0.956 30.389 29.460 -0.046 0.000 1.389 45 W HN 1.074 nan 8.180 nan 0.000 0.561 46 V N -1.549 118.500 119.914 0.225 0.000 3.204 46 V HA 0.663 4.779 4.120 -0.007 0.000 0.298 46 V C -3.125 173.116 176.094 0.244 0.000 1.328 46 V CA -2.576 59.706 62.300 -0.031 0.000 1.035 46 V CB 1.920 33.299 31.823 -0.741 0.000 1.095 46 V HN 0.348 nan 8.190 nan 0.000 0.442 47 P HA 0.375 nan 4.420 nan 0.000 0.275 47 P C -0.425 177.038 177.300 0.271 0.000 1.227 47 P CA 0.291 63.532 63.100 0.235 0.000 0.781 47 P CB 0.937 32.782 31.700 0.242 0.000 0.906 48 S N 0.727 116.566 115.700 0.232 0.000 2.722 48 S HA 0.297 4.763 4.470 -0.007 0.000 0.292 48 S C 1.169 175.901 174.600 0.220 0.000 1.135 48 S CA 0.003 58.381 58.200 0.296 0.000 1.003 48 S CB 0.739 64.119 63.200 0.300 0.000 1.067 48 S HN 0.362 nan 8.310 nan 0.000 0.546 49 S N 0.471 116.276 115.700 0.175 0.000 2.603 49 S HA 0.082 4.547 4.470 -0.007 0.000 0.229 49 S C 0.940 175.604 174.600 0.107 0.000 0.972 49 S CA -0.019 58.240 58.200 0.099 0.000 0.935 49 S CB -0.481 62.731 63.200 0.020 0.000 0.769 49 S HN 0.727 nan 8.310 nan 0.000 0.536 50 K N 0.257 120.756 120.400 0.165 0.000 2.444 50 K HA 0.181 4.497 4.320 -0.007 0.000 0.193 50 K C 0.355 177.040 176.600 0.142 0.000 1.024 50 K CA -0.147 56.237 56.287 0.162 0.000 1.077 50 K CB -0.327 32.311 32.500 0.231 0.000 0.833 50 K HN 0.406 nan 8.250 nan 0.000 0.517 51 c N 2.518 121.198 118.600 0.135 0.000 2.632 51 c HA 0.137 4.703 4.570 -0.007 0.000 0.415 51 c C 1.601 175.743 174.090 0.086 0.000 1.332 51 c CA -0.121 56.274 56.329 0.110 0.000 1.874 51 c CB -0.279 42.300 42.510 0.114 0.000 2.596 51 c HN 0.500 nan 8.230 nan 0.000 0.590 57 A N -0.187 122.666 122.820 0.055 0.000 2.028 57 A HA 0.271 4.587 4.320 -0.007 0.000 0.207 57 A C 1.602 179.305 177.584 0.199 0.000 1.396 57 A CA 0.442 52.517 52.037 0.064 0.000 1.257 57 A CB -1.798 17.221 19.000 0.032 0.000 0.752 57 A HN 0.849 nan 8.150 nan 0.000 0.549 58 c N -2.473 116.246 118.600 0.198 0.000 2.558 58 c HA 0.028 4.593 4.570 -0.007 0.000 0.288 58 c C 2.510 176.699 174.090 0.165 0.000 1.338 58 c CA 0.644 57.087 56.329 0.190 0.000 1.760 58 c CB -0.754 41.841 42.510 0.142 0.000 2.159 58 c HN 0.555 nan 8.230 nan 0.000 0.518 59 V N 0.368 120.395 119.914 0.188 0.000 2.317 59 V HA -0.283 3.833 4.120 -0.007 0.000 0.251 59 V C 1.862 177.890 176.094 -0.110 0.000 1.065 59 V CA 2.262 64.610 62.300 0.080 0.000 1.049 59 V CB -0.824 31.114 31.823 0.192 0.000 0.651 59 V HN 0.580 nan 8.190 nan 0.000 0.450 60 Y N -1.294 118.917 120.300 -0.149 0.000 2.511 60 Y HA 0.196 4.741 4.550 -0.008 0.000 0.279 60 Y C 1.053 176.696 175.900 -0.428 0.000 1.157 60 Y CA -0.087 57.834 58.100 -0.298 0.000 1.300 60 Y CB -0.296 37.926 38.460 -0.397 0.000 1.052 60 Y HN 0.442 nan 8.280 nan 0.000 0.529 61 H N -1.680 117.451 119.070 0.101 0.000 2.865 61 H HA 0.352 4.904 4.556 -0.006 0.000 0.372 61 H C -0.543 174.815 175.328 0.050 0.000 1.173 61 H CA -1.653 54.428 56.048 0.055 0.000 1.147 61 H CB 1.200 31.005 29.762 0.072 0.000 1.805 61 H HN -0.281 nan 8.280 nan 0.000 0.553 62 K N 1.710 122.218 120.400 0.179 0.000 2.451 62 K HA 0.118 4.434 4.320 -0.007 0.000 0.280 62 K C -1.137 175.598 176.600 0.226 0.000 1.020 62 K CA 0.086 56.398 56.287 0.042 0.000 1.008 62 K CB 0.134 32.496 32.500 -0.231 0.000 0.917 62 K HN 0.410 nan 8.250 nan 0.000 0.478 63 L N 5.907 127.243 121.223 0.189 0.000 2.296 63 L HA 0.369 4.704 4.340 -0.007 0.000 0.286 63 L C -0.159 176.929 176.870 0.362 0.000 1.023 63 L CA -1.159 53.856 54.840 0.292 0.000 0.812 63 L CB 0.819 42.971 42.059 0.155 0.000 1.223 63 L HN 0.657 nan 8.230 nan 0.000 0.421 64 F N 3.761 123.986 119.950 0.458 0.000 2.504 64 F HA 0.148 4.670 4.527 -0.008 0.000 0.369 64 F C 0.116 176.059 175.800 0.238 0.000 1.082 64 F CA -0.079 58.204 58.000 0.472 0.000 1.216 64 F CB 0.471 39.682 39.000 0.351 0.000 1.108 64 F HN 0.390 nan 8.300 nan 0.000 0.554 65 D N 5.482 125.328 120.400 -0.924 0.000 2.446 65 D HA 0.334 4.970 4.640 -0.007 0.000 0.251 65 D C 0.713 176.504 176.300 -0.848 0.000 1.137 65 D CA -0.034 53.546 54.000 -0.699 0.000 0.890 65 D CB 1.455 42.075 40.800 -0.300 0.000 1.071 65 D HN 0.700 nan 8.370 nan 0.000 0.528 66 A N 2.529 124.799 122.820 -0.917 0.000 2.032 66 A HA -0.174 4.142 4.320 -0.007 0.000 0.221 66 A C 1.765 179.086 177.584 -0.437 0.000 1.165 66 A CA 1.825 53.435 52.037 -0.711 0.000 0.645 66 A CB -0.427 17.889 19.000 -1.139 0.000 0.807 66 A HN 0.556 nan 8.150 nan 0.000 0.453 67 S N -1.160 114.353 115.700 -0.310 0.000 2.786 67 S HA 0.073 4.538 4.470 -0.007 0.000 0.223 67 S C 0.194 174.725 174.600 -0.116 0.000 0.956 67 S CA 0.489 58.586 58.200 -0.172 0.000 0.961 67 S CB -0.124 63.003 63.200 -0.121 0.000 0.784 67 S HN 0.508 nan 8.310 nan 0.000 0.519 68 D N 0.941 121.263 120.400 -0.129 0.000 2.650 68 D HA 0.243 4.879 4.640 -0.007 0.000 0.265 68 D C -0.810 175.491 176.300 0.001 0.000 1.339 68 D CA 0.060 54.023 54.000 -0.063 0.000 0.816 68 D CB 0.989 41.739 40.800 -0.084 0.000 1.091 68 D HN 0.336 nan 8.370 nan 0.000 0.483 69 S N -0.304 115.415 115.700 0.031 0.000 2.720 69 S HA 0.164 4.630 4.470 -0.007 0.000 0.278 69 S C 0.656 175.355 174.600 0.166 0.000 1.172 69 S CA -0.365 57.920 58.200 0.141 0.000 1.019 69 S CB 1.719 65.089 63.200 0.282 0.000 1.049 69 S HN -0.121 nan 8.310 nan 0.000 0.483 70 S N 2.308 118.092 115.700 0.140 0.000 2.555 70 S HA 0.007 4.473 4.470 -0.007 0.000 0.230 70 S C 1.390 176.080 174.600 0.150 0.000 0.978 70 S CA 1.084 59.359 58.200 0.125 0.000 0.934 70 S CB -0.095 63.162 63.200 0.094 0.000 0.766 70 S HN 0.844 nan 8.310 nan 0.000 0.533 71 S N -0.472 115.347 115.700 0.198 0.000 2.749 71 S HA 0.288 4.754 4.470 -0.007 0.000 0.246 71 S C -0.205 174.540 174.600 0.242 0.000 1.023 71 S CA -0.694 57.618 58.200 0.186 0.000 1.012 71 S CB -0.285 63.008 63.200 0.154 0.000 0.942 71 S HN 0.425 nan 8.310 nan 0.000 0.531 72 Y N 3.538 123.942 120.300 0.173 0.000 2.359 72 Y HA 0.485 5.031 4.550 -0.007 0.000 0.330 72 Y C -0.267 175.734 175.900 0.167 0.000 1.143 72 Y CA -0.047 58.181 58.100 0.213 0.000 1.318 72 Y CB 0.569 39.187 38.460 0.263 0.000 1.234 72 Y HN 0.096 nan 8.280 nan 0.000 0.522 73 K N 7.001 127.171 120.400 -0.382 0.000 2.690 73 K HA 0.133 4.449 4.320 -0.007 0.000 0.243 73 K C -1.105 175.245 176.600 -0.416 0.000 0.982 73 K CA -0.639 55.538 56.287 -0.184 0.000 0.955 73 K CB 0.882 33.346 32.500 -0.060 0.000 1.185 73 K HN 0.983 nan 8.250 nan 0.000 0.467 74 H N 0.232 118.977 119.070 -0.541 0.000 2.836 74 H HA 0.140 4.691 4.556 -0.007 0.000 0.368 74 H C 0.079 175.306 175.328 -0.168 0.000 1.164 74 H CA 0.037 55.867 56.048 -0.363 0.000 1.425 74 H CB 1.155 30.930 29.762 0.022 0.000 1.414 74 H HN 0.589 nan 8.280 nan 0.000 0.614 75 N N 0.923 119.425 118.700 -0.329 0.000 2.909 75 N HA 0.054 4.790 4.740 -0.007 0.000 0.243 75 N C 1.371 176.781 175.510 -0.166 0.000 1.018 75 N CA 0.707 53.577 53.050 -0.300 0.000 1.068 75 N CB 0.492 38.870 38.487 -0.182 0.000 1.651 75 N HN 0.973 nan 8.380 nan 0.000 0.509 76 G N 0.720 109.556 108.800 0.060 0.000 2.205 76 G HA2 -0.239 3.717 3.960 -0.007 0.000 0.261 76 G HA3 -0.239 3.717 3.960 -0.007 0.000 0.261 76 G C 0.061 175.008 174.900 0.078 0.000 0.980 76 G CA 0.939 46.087 45.100 0.079 0.000 0.632 76 G HN 0.470 nan 8.290 nan 0.000 0.533 77 T N 2.101 116.686 114.554 0.052 0.000 2.902 77 T HA 0.421 4.766 4.350 -0.007 0.000 0.301 77 T C 0.581 175.326 174.700 0.074 0.000 1.012 77 T CA 0.537 62.655 62.100 0.031 0.000 1.151 77 T CB 1.014 69.879 68.868 -0.005 0.000 0.946 77 T HN 0.473 nan 8.240 nan 0.000 0.542 78 E N 1.730 121.963 120.200 0.055 0.000 2.371 78 E HA 0.553 4.899 4.350 -0.007 0.000 0.257 78 E C -0.438 176.177 176.600 0.026 0.000 1.134 78 E CA -0.631 55.807 56.400 0.064 0.000 0.919 78 E CB 0.320 30.047 29.700 0.045 0.000 1.025 78 E HN 0.433 nan 8.360 nan 0.000 0.438 79 L N -2.362 118.870 121.223 0.014 0.000 2.643 79 L HA 0.522 4.858 4.340 -0.007 0.000 0.257 79 L C -1.050 175.793 176.870 -0.045 0.000 0.922 79 L CA -0.778 54.050 54.840 -0.020 0.000 0.909 79 L CB 1.001 43.045 42.059 -0.025 0.000 1.424 79 L HN 0.354 nan 8.230 nan 0.000 0.422 80 T N 3.035 117.556 114.554 -0.055 0.000 2.833 80 T HA 0.783 5.128 4.350 -0.007 0.000 0.297 80 T C -0.302 174.336 174.700 -0.103 0.000 1.015 80 T CA -0.247 61.808 62.100 -0.075 0.000 0.963 80 T CB 0.985 69.823 68.868 -0.049 0.000 0.955 80 T HN 0.575 nan 8.240 nan 0.000 0.449 81 L N 3.644 124.779 121.223 -0.147 0.000 2.265 81 L HA 0.612 4.948 4.340 -0.007 0.000 0.289 81 L C 0.446 177.131 176.870 -0.308 0.000 1.033 81 L CA -0.893 53.821 54.840 -0.210 0.000 0.814 81 L CB 0.962 42.941 42.059 -0.132 0.000 1.203 81 L HN 0.559 nan 8.230 nan 0.000 0.423 82 R N 2.712 122.979 120.500 -0.389 0.000 2.338 82 R HA 0.582 4.917 4.340 -0.007 0.000 0.317 82 R C -1.503 174.530 176.300 -0.444 0.000 0.968 82 R CA -0.345 55.569 56.100 -0.310 0.000 0.849 82 R CB 0.872 31.094 30.300 -0.131 0.000 1.128 82 R HN 0.384 nan 8.270 nan 0.000 0.448 83 Y N 1.064 121.428 120.300 0.106 0.000 2.587 83 Y HA 0.225 4.771 4.550 -0.007 0.000 0.337 83 Y C 1.559 177.511 175.900 0.087 0.000 1.065 83 Y CA -0.517 57.653 58.100 0.117 0.000 1.126 83 Y CB 2.191 40.756 38.460 0.176 0.000 1.279 83 Y HN 0.821 nan 8.280 nan 0.000 0.489 84 S N -1.409 114.458 115.700 0.279 0.000 2.469 84 S HA -0.124 4.342 4.470 -0.007 0.000 0.238 84 S C 0.823 175.514 174.600 0.151 0.000 0.998 84 S CA 1.922 60.227 58.200 0.174 0.000 0.957 84 S CB -0.518 62.777 63.200 0.158 0.000 0.764 84 S HN 0.822 nan 8.310 nan 0.000 0.514 85 T N -0.283 114.375 114.554 0.174 0.000 3.098 85 T HA 0.462 4.808 4.350 -0.007 0.000 0.246 85 T C 0.986 175.712 174.700 0.045 0.000 0.983 85 T CA 0.276 62.423 62.100 0.078 0.000 1.094 85 T CB -0.055 68.829 68.868 0.026 0.000 1.035 85 T HN 0.532 nan 8.240 nan 0.000 0.456 86 G N 0.211 109.102 108.800 0.152 0.000 2.938 86 G HA2 0.623 4.579 3.960 -0.007 0.000 0.258 86 G HA3 0.623 4.579 3.960 -0.007 0.000 0.258 86 G C -1.261 173.847 174.900 0.347 0.000 1.356 86 G CA -0.392 44.834 45.100 0.210 0.000 1.052 86 G HN 0.178 nan 8.290 nan 0.000 0.550 87 T N -1.328 113.443 114.554 0.362 0.000 3.225 87 T HA 0.519 4.865 4.350 -0.007 0.000 0.356 87 T C -1.490 173.311 174.700 0.168 0.000 1.460 87 T CA -0.193 62.033 62.100 0.210 0.000 1.126 87 T CB 1.781 70.703 68.868 0.090 0.000 1.321 87 T HN 0.600 nan 8.240 nan 0.000 0.478 88 V N 2.482 122.389 119.914 -0.013 0.000 3.120 88 V HA 0.895 5.011 4.120 -0.007 0.000 0.303 88 V C -1.088 174.867 176.094 -0.231 0.000 1.238 88 V CA -0.854 61.301 62.300 -0.242 0.000 1.008 88 V CB 2.607 34.025 31.823 -0.676 0.000 1.064 88 V HN 1.116 nan 8.190 nan 0.000 0.434 89 S N 0.717 116.286 115.700 -0.218 0.000 2.565 89 S HA 1.010 5.475 4.470 -0.007 0.000 0.269 89 S C -0.270 174.269 174.600 -0.102 0.000 1.153 89 S CA -0.073 58.046 58.200 -0.134 0.000 0.835 89 S CB 2.142 65.305 63.200 -0.061 0.000 1.122 89 S HN 1.700 nan 8.310 nan 0.000 0.462 90 G N 0.334 109.108 108.800 -0.043 0.000 2.565 90 G HA2 0.601 4.556 3.960 -0.007 0.000 0.142 90 G HA3 0.601 4.556 3.960 -0.007 0.000 0.142 90 G C -1.835 173.161 174.900 0.160 0.000 1.181 90 G CA -0.091 45.037 45.100 0.046 0.000 1.066 90 G HN 1.490 nan 8.290 nan 0.000 0.530 91 F N -1.238 118.699 119.950 -0.022 0.000 2.645 91 F HA 0.848 5.371 4.527 -0.007 0.000 0.310 91 F C -1.135 174.620 175.800 -0.075 0.000 1.102 91 F CA -1.490 56.488 58.000 -0.036 0.000 0.952 91 F CB 1.349 40.342 39.000 -0.011 0.000 1.326 91 F HN 0.478 nan 8.300 nan 0.000 0.456 92 L N 2.355 123.571 121.223 -0.013 0.000 2.410 92 L HA 0.548 4.884 4.340 -0.007 0.000 0.273 92 L C -0.055 176.705 176.870 -0.183 0.000 1.152 92 L CA 0.895 55.640 54.840 -0.160 0.000 0.855 92 L CB 0.743 42.752 42.059 -0.083 0.000 1.129 92 L HN 0.815 nan 8.230 nan 0.000 0.463 93 S N 2.896 118.278 115.700 -0.530 0.000 2.667 93 S HA 0.630 5.095 4.470 -0.007 0.000 0.292 93 S C -1.215 172.925 174.600 -0.766 0.000 1.126 93 S CA -0.595 57.213 58.200 -0.653 0.000 0.881 93 S CB 1.997 64.757 63.200 -0.733 0.000 1.132 93 S HN 0.629 nan 8.310 nan 0.000 0.492 94 Q N 1.252 120.707 119.800 -0.575 0.000 2.305 94 Q HA 0.552 4.888 4.340 -0.007 0.000 0.271 94 Q C -2.097 173.884 176.000 -0.032 0.000 1.046 94 Q CA -0.434 55.213 55.803 -0.259 0.000 0.798 94 Q CB 1.693 30.315 28.738 -0.194 0.000 1.286 94 Q HN 0.692 nan 8.270 nan 0.000 0.435 95 D N 1.920 122.451 120.400 0.219 0.000 2.809 95 D HA 0.288 4.923 4.640 -0.007 0.000 0.336 95 D C -1.224 175.178 176.300 0.170 0.000 1.367 95 D CA -0.434 53.724 54.000 0.263 0.000 0.815 95 D CB 1.304 42.375 40.800 0.452 0.000 1.381 95 D HN 0.534 nan 8.370 nan 0.000 0.471 96 I N 1.998 122.644 120.570 0.127 0.000 2.325 96 I HA 0.346 4.512 4.170 -0.007 0.000 0.291 96 I C 0.239 176.363 176.117 0.013 0.000 1.019 96 I CA -0.412 60.928 61.300 0.066 0.000 1.302 96 I CB 0.332 38.374 38.000 0.071 0.000 1.401 96 I HN 0.253 nan 8.210 nan 0.000 0.485 97 I N 5.421 125.977 120.570 -0.023 0.000 2.566 97 I HA 0.340 4.506 4.170 -0.007 0.000 0.303 97 I C 0.339 176.452 176.117 -0.007 0.000 0.983 97 I CA 0.208 61.472 61.300 -0.060 0.000 1.235 97 I CB 1.879 39.817 38.000 -0.103 0.000 1.386 97 I HN 0.514 nan 8.210 nan 0.000 0.494 98 T N 4.775 119.333 114.554 0.008 0.000 2.890 98 T HA 0.545 4.890 4.350 -0.007 0.000 0.295 98 T C -1.172 173.553 174.700 0.042 0.000 0.993 98 T CA -0.521 61.596 62.100 0.028 0.000 0.979 98 T CB 1.349 70.240 68.868 0.037 0.000 0.967 98 T HN 0.400 nan 8.240 nan 0.000 0.441 99 V N 2.507 122.446 119.914 0.043 0.000 2.524 99 V HA 0.700 4.815 4.120 -0.007 0.000 0.297 99 V C 0.662 176.776 176.094 0.033 0.000 1.035 99 V CA 0.333 62.672 62.300 0.065 0.000 0.867 99 V CB 0.843 32.725 31.823 0.098 0.000 1.004 99 V HN 1.211 nan 8.190 nan 0.000 0.426 100 G N 4.503 113.322 108.800 0.031 0.000 2.416 100 G HA2 0.040 3.996 3.960 -0.007 0.000 0.301 100 G HA3 0.040 3.996 3.960 -0.007 0.000 0.301 100 G C 1.369 176.279 174.900 0.017 0.000 0.985 100 G CA 0.988 46.096 45.100 0.012 0.000 0.934 100 G HN 2.750 nan 8.290 nan 0.000 0.513 101 G N -1.665 107.149 108.800 0.024 0.000 2.171 101 G HA2 -0.144 3.812 3.960 -0.007 0.000 0.238 101 G HA3 -0.144 3.812 3.960 -0.007 0.000 0.238 101 G C 0.061 174.971 174.900 0.017 0.000 1.039 101 G CA 0.222 45.334 45.100 0.021 0.000 0.759 101 G HN 1.286 nan 8.290 nan 0.000 0.501 102 I N 1.091 121.671 120.570 0.016 0.000 2.498 102 I HA 0.545 4.711 4.170 -0.007 0.000 0.290 102 I C 0.209 176.334 176.117 0.012 0.000 1.032 102 I CA -0.247 61.059 61.300 0.009 0.000 1.073 102 I CB 2.125 40.129 38.000 0.006 0.000 1.251 102 I HN 0.300 nan 8.210 nan 0.000 0.426 103 T N 3.457 118.016 114.554 0.008 0.000 2.841 103 T HA 0.715 5.061 4.350 -0.007 0.000 0.285 103 T C -0.987 173.715 174.700 0.004 0.000 0.991 103 T CA -0.700 61.407 62.100 0.012 0.000 0.966 103 T CB 2.009 70.889 68.868 0.021 0.000 0.962 103 T HN 0.411 nan 8.240 nan 0.000 0.438 104 V N 2.799 122.714 119.914 0.002 0.000 2.962 104 V HA 0.737 4.853 4.120 -0.007 0.000 0.313 104 V C -0.562 175.536 176.094 0.007 0.000 1.099 104 V CA -0.533 61.764 62.300 -0.005 0.000 0.971 104 V CB 2.645 34.458 31.823 -0.016 0.000 1.028 104 V HN 1.127 nan 8.190 nan 0.000 0.430 105 T N 4.802 119.361 114.554 0.010 0.000 2.733 105 T HA 0.517 4.863 4.350 -0.007 0.000 0.294 105 T C -0.641 174.074 174.700 0.026 0.000 0.956 105 T CA -0.090 62.025 62.100 0.025 0.000 0.987 105 T CB 0.949 69.829 68.868 0.020 0.000 0.920 105 T HN 0.619 nan 8.240 nan 0.000 0.470 106 Q N 2.520 122.353 119.800 0.055 0.000 2.377 106 Q HA 0.522 4.858 4.340 -0.007 0.000 0.271 106 Q C -0.662 175.414 176.000 0.127 0.000 1.077 106 Q CA -0.742 55.107 55.803 0.076 0.000 0.820 106 Q CB 1.637 30.415 28.738 0.067 0.000 1.347 106 Q HN 0.590 nan 8.270 nan 0.000 0.444 107 M N 3.716 123.355 119.600 0.066 0.000 2.277 107 M HA 0.504 4.980 4.480 -0.007 0.000 0.350 107 M C -0.705 175.630 176.300 0.059 0.000 1.180 107 M CA -0.394 54.891 55.300 -0.025 0.000 1.103 107 M CB 0.409 32.978 32.600 -0.051 0.000 1.577 107 M HN 0.600 nan 8.290 nan 0.000 0.459 108 F N -0.576 119.305 119.950 -0.114 0.000 2.668 108 F HA 0.809 5.332 4.527 -0.007 0.000 0.309 108 F C -0.370 175.350 175.800 -0.135 0.000 1.117 108 F CA -1.402 56.523 58.000 -0.125 0.000 0.951 108 F CB 0.804 39.686 39.000 -0.197 0.000 1.323 108 F HN 0.535 nan 8.300 nan 0.000 0.451 109 G N 0.532 109.344 108.800 0.020 0.000 2.332 109 G HA2 0.471 4.427 3.960 -0.007 0.000 0.310 109 G HA3 0.471 4.427 3.960 -0.007 0.000 0.310 109 G C -1.336 173.507 174.900 -0.095 0.000 1.123 109 G CA -0.577 44.447 45.100 -0.125 0.000 0.873 109 G HN 0.730 nan 8.290 nan 0.000 0.460 110 E N 1.713 121.644 120.200 -0.448 0.000 2.046 110 E HA 0.224 4.570 4.350 -0.007 0.000 0.279 110 E C -0.331 176.061 176.600 -0.348 0.000 0.989 110 E CA -0.381 55.787 56.400 -0.387 0.000 0.798 110 E CB 1.597 30.868 29.700 -0.714 0.000 1.086 110 E HN 0.192 nan 8.360 nan 0.000 0.399 111 V N 3.857 123.720 119.914 -0.085 0.000 2.470 111 V HA -0.008 4.108 4.120 -0.007 0.000 0.276 111 V C 1.056 177.142 176.094 -0.014 0.000 1.040 111 V CA 0.561 62.795 62.300 -0.110 0.000 1.008 111 V CB 1.179 32.867 31.823 -0.226 0.000 0.990 111 V HN 0.747 nan 8.190 nan 0.000 0.477 112 T N 4.236 118.794 114.554 0.006 0.000 3.023 112 T HA 0.222 4.567 4.350 -0.007 0.000 0.253 112 T C 0.176 174.904 174.700 0.047 0.000 1.038 112 T CA 0.264 62.416 62.100 0.087 0.000 0.962 112 T CB 0.025 69.011 68.868 0.198 0.000 1.018 112 T HN 0.783 nan 8.240 nan 0.000 0.521 113 E N 0.642 120.834 120.200 -0.013 0.000 2.313 113 E HA 0.438 4.784 4.350 -0.007 0.000 0.280 113 E C -1.385 175.174 176.600 -0.068 0.000 0.898 113 E CA -0.082 56.310 56.400 -0.014 0.000 0.803 113 E CB 2.124 31.825 29.700 0.002 0.000 1.286 113 E HN 0.155 nan 8.360 nan 0.000 0.401 114 M N 3.448 123.032 119.600 -0.027 0.000 2.327 114 M HA 0.453 4.929 4.480 -0.007 0.000 0.298 114 M C -2.559 173.804 176.300 0.106 0.000 1.065 114 M CA -2.120 53.176 55.300 -0.006 0.000 0.916 114 M CB 2.245 34.822 32.600 -0.039 0.000 1.630 114 M HN 0.223 nan 8.290 nan 0.000 0.442 115 P HA 0.187 nan 4.420 nan 0.000 0.276 115 P C -0.202 177.192 177.300 0.157 0.000 1.230 115 P CA -0.184 63.011 63.100 0.159 0.000 0.776 115 P CB 0.797 32.590 31.700 0.156 0.000 0.888 116 A N 2.985 125.848 122.820 0.072 0.000 2.255 116 A HA 0.019 4.335 4.320 -0.007 0.000 0.206 116 A C 1.531 179.104 177.584 -0.018 0.000 1.193 116 A CA 0.829 52.877 52.037 0.018 0.000 0.794 116 A CB -0.966 18.031 19.000 -0.005 0.000 0.794 116 A HN 0.549 nan 8.150 nan 0.000 0.481 117 L N -0.805 120.412 121.223 -0.009 0.000 2.541 117 L HA 0.109 4.444 4.340 -0.007 0.000 0.187 117 L C -0.354 176.467 176.870 -0.081 0.000 1.098 117 L CA 0.287 55.098 54.840 -0.047 0.000 0.846 117 L CB -0.535 41.505 42.059 -0.032 0.000 1.151 117 L HN 0.136 nan 8.230 nan 0.000 0.492 118 P HA -0.151 nan 4.420 nan 0.000 0.215 118 P C 1.495 178.603 177.300 -0.320 0.000 1.157 118 P CA 1.627 64.570 63.100 -0.262 0.000 0.863 118 P CB -0.022 31.430 31.700 -0.414 0.000 0.787 119 F N -0.817 119.123 119.950 -0.018 0.000 2.407 119 F HA -0.008 4.516 4.527 -0.006 0.000 0.299 119 F C 2.596 178.360 175.800 -0.060 0.000 1.097 119 F CA 0.733 58.711 58.000 -0.037 0.000 1.422 119 F CB -1.171 37.851 39.000 0.037 0.000 1.067 119 F HN -0.152 nan 8.300 nan 0.000 0.539 120 M N -0.021 119.583 119.600 0.006 0.000 2.117 120 M HA -0.081 4.395 4.480 -0.007 0.000 0.262 120 M C 0.469 176.654 176.300 -0.191 0.000 1.065 120 M CA 1.939 57.117 55.300 -0.203 0.000 1.114 120 M CB -0.607 31.828 32.600 -0.274 0.000 1.361 120 M HN -0.049 nan 8.290 nan 0.000 0.408 121 L N 0.701 121.846 121.223 -0.130 0.000 2.701 121 L HA 0.563 4.898 4.340 -0.007 0.000 0.237 121 L C -0.579 176.202 176.870 -0.147 0.000 1.204 121 L CA -0.180 54.587 54.840 -0.121 0.000 1.109 121 L CB -0.155 41.862 42.059 -0.070 0.000 1.409 121 L HN 0.207 nan 8.230 nan 0.000 0.428 122 A N -0.063 122.628 122.820 -0.215 0.000 2.499 122 A HA 0.521 4.837 4.320 -0.007 0.000 0.280 122 A C 0.796 178.108 177.584 -0.453 0.000 1.135 122 A CA -0.473 51.294 52.037 -0.449 0.000 0.744 122 A CB 0.785 19.342 19.000 -0.738 0.000 1.213 122 A HN 0.328 nan 8.150 nan 0.000 0.434 123 E N 1.089 120.995 120.200 -0.489 0.000 2.401 123 E HA -0.073 4.273 4.350 -0.007 0.000 0.199 123 E C 0.121 176.385 176.600 -0.560 0.000 1.023 123 E CA 0.856 56.953 56.400 -0.504 0.000 0.859 123 E CB -0.306 29.021 29.700 -0.621 0.000 0.780 123 E HN 0.731 nan 8.360 nan 0.000 0.523 124 F N -0.914 118.722 119.950 -0.523 0.000 2.399 124 F HA 0.403 4.926 4.527 -0.006 0.000 0.328 124 F C 0.830 176.374 175.800 -0.428 0.000 1.084 124 F CA -1.080 56.626 58.000 -0.490 0.000 1.053 124 F CB 0.940 39.648 39.000 -0.486 0.000 1.209 124 F HN -0.368 nan 8.300 nan 0.000 0.502 125 D N 0.699 120.971 120.400 -0.213 0.000 2.277 125 D HA 0.260 4.896 4.640 -0.007 0.000 0.209 125 D C 0.768 176.826 176.300 -0.405 0.000 0.970 125 D CA 0.984 54.779 54.000 -0.341 0.000 0.874 125 D CB 0.870 41.732 40.800 0.104 0.000 0.982 125 D HN 0.821 nan 8.370 nan 0.000 0.504 126 G N -0.317 108.212 108.800 -0.452 0.000 2.561 126 G HA2 0.457 4.412 3.960 -0.007 0.000 0.310 126 G HA3 0.457 4.412 3.960 -0.007 0.000 0.310 126 G C -1.788 172.487 174.900 -1.042 0.000 1.292 126 G CA -0.361 44.007 45.100 -1.220 0.000 0.811 126 G HN -0.047 nan 8.290 nan 0.000 0.482 127 V N -0.549 118.558 119.914 -1.345 0.000 2.841 127 V HA 0.648 4.764 4.120 -0.007 0.000 0.310 127 V C -0.680 175.052 176.094 -0.604 0.000 1.090 127 V CA -0.692 61.098 62.300 -0.851 0.000 0.930 127 V CB 2.026 33.408 31.823 -0.735 0.000 1.014 127 V HN 0.652 nan 8.190 nan 0.000 0.425 128 V N 2.907 122.532 119.914 -0.482 0.000 2.326 128 V HA 0.651 4.767 4.120 -0.007 0.000 0.281 128 V C 0.668 176.662 176.094 -0.165 0.000 1.015 128 V CA -0.307 61.796 62.300 -0.328 0.000 0.823 128 V CB 1.480 33.047 31.823 -0.428 0.000 1.009 128 V HN 0.998 nan 8.190 nan 0.000 0.436 129 G N 3.214 111.982 108.800 -0.053 0.000 2.395 129 G HA2 0.490 4.446 3.960 -0.007 0.000 0.283 129 G HA3 0.490 4.446 3.960 -0.007 0.000 0.283 129 G C 0.087 175.004 174.900 0.027 0.000 1.178 129 G CA -0.543 44.575 45.100 0.030 0.000 0.837 129 G HN 0.624 nan 8.290 nan 0.000 0.518 130 M N 2.388 122.013 119.600 0.042 0.000 2.493 130 M HA 0.273 4.748 4.480 -0.007 0.000 0.244 130 M C 1.288 177.717 176.300 0.215 0.000 1.182 130 M CA -0.309 54.975 55.300 -0.027 0.000 0.981 130 M CB 0.102 32.592 32.600 -0.184 0.000 1.551 130 M HN 0.562 nan 8.290 nan 0.000 0.476 131 G N -0.720 108.218 108.800 0.230 0.000 2.616 131 G HA2 0.373 4.329 3.960 -0.007 0.000 0.268 131 G HA3 0.373 4.329 3.960 -0.007 0.000 0.268 131 G C -0.768 174.156 174.900 0.039 0.000 1.213 131 G CA -0.593 44.668 45.100 0.268 0.000 0.926 131 G HN 0.206 nan 8.290 nan 0.000 0.523 132 F N -0.657 119.282 119.950 -0.018 0.000 2.375 132 F HA 0.301 4.824 4.527 -0.007 0.000 0.333 132 F C 1.686 177.477 175.800 -0.014 0.000 1.104 132 F CA -0.652 57.309 58.000 -0.064 0.000 1.149 132 F CB 1.424 40.317 39.000 -0.179 0.000 1.190 132 F HN 0.334 nan 8.300 nan 0.000 0.533 133 I N 1.048 121.710 120.570 0.153 0.000 2.300 133 I HA -0.334 3.832 4.170 -0.007 0.000 0.252 133 I C 1.657 177.827 176.117 0.087 0.000 1.119 133 I CA 1.532 62.888 61.300 0.093 0.000 1.384 133 I CB 0.052 38.088 38.000 0.060 0.000 1.062 133 I HN 0.660 nan 8.210 nan 0.000 0.426 134 E N 0.488 120.748 120.200 0.099 0.000 2.333 134 E HA -0.208 4.138 4.350 -0.007 0.000 0.198 134 E C 1.615 178.246 176.600 0.051 0.000 1.007 134 E CA 0.809 57.240 56.400 0.052 0.000 0.845 134 E CB -0.104 29.605 29.700 0.014 0.000 0.766 134 E HN 0.581 nan 8.360 nan 0.000 0.507 135 Q N -0.814 119.036 119.800 0.084 0.000 2.247 135 Q HA 0.318 4.654 4.340 -0.007 0.000 0.211 135 Q C -0.078 175.964 176.000 0.070 0.000 0.861 135 Q CA 0.066 55.916 55.803 0.077 0.000 0.949 135 Q CB 0.846 29.656 28.738 0.120 0.000 1.115 135 Q HN 0.120 nan 8.270 nan 0.000 0.507 136 A N 1.821 124.680 122.820 0.065 0.000 2.354 136 A HA 0.315 4.631 4.320 -0.007 0.000 0.281 136 A C 0.082 177.684 177.584 0.031 0.000 1.174 136 A CA -0.407 51.663 52.037 0.054 0.000 0.828 136 A CB 0.069 19.100 19.000 0.052 0.000 1.099 136 A HN 0.086 nan 8.150 nan 0.000 0.516 137 I N 2.832 123.416 120.570 0.024 0.000 2.494 137 I HA 0.288 4.454 4.170 -0.007 0.000 0.289 137 I C 1.464 177.583 176.117 0.004 0.000 1.106 137 I CA 1.415 62.717 61.300 0.004 0.000 1.369 137 I CB -0.464 37.529 38.000 -0.011 0.000 1.410 137 I HN 1.070 nan 8.210 nan 0.000 0.523 138 G N 6.434 115.234 108.800 -0.000 0.000 2.175 138 G HA2 -0.331 3.625 3.960 -0.007 0.000 0.244 138 G HA3 -0.331 3.625 3.960 -0.007 0.000 0.244 138 G C 0.595 175.495 174.900 -0.001 0.000 0.982 138 G CA 0.022 45.119 45.100 -0.004 0.000 0.641 138 G HN 0.685 nan 8.290 nan 0.000 0.527 139 R N -2.225 118.279 120.500 0.008 0.000 3.264 139 R HA -0.113 4.222 4.340 -0.007 0.000 0.251 139 R C 0.335 176.641 176.300 0.009 0.000 0.971 139 R CA 0.873 56.981 56.100 0.013 0.000 0.658 139 R CB -2.858 27.447 30.300 0.009 0.000 1.095 139 R HN 1.386 nan 8.270 nan 0.000 0.443 140 V N -1.515 118.407 119.914 0.013 0.000 2.408 140 V HA 0.262 4.377 4.120 -0.007 0.000 0.267 140 V C 1.009 177.115 176.094 0.018 0.000 1.047 140 V CA -0.610 61.694 62.300 0.008 0.000 0.937 140 V CB 1.490 33.315 31.823 0.005 0.000 0.999 140 V HN 0.338 nan 8.190 nan 0.000 0.472 141 T N 8.384 122.945 114.554 0.011 0.000 2.609 141 T HA 0.041 4.387 4.350 -0.007 0.000 0.257 141 T C -1.725 172.987 174.700 0.019 0.000 1.032 141 T CA -0.041 62.066 62.100 0.012 0.000 1.244 141 T CB -0.499 68.369 68.868 0.000 0.000 1.003 141 T HN 0.730 nan 8.240 nan 0.000 0.507 142 P HA 0.099 nan 4.420 nan 0.000 0.268 142 P C 1.228 178.546 177.300 0.030 0.000 1.208 142 P CA -0.441 62.681 63.100 0.036 0.000 0.777 142 P CB 0.829 32.556 31.700 0.045 0.000 0.875 143 I N 1.553 122.142 120.570 0.031 0.000 2.194 143 I HA -0.312 3.853 4.170 -0.007 0.000 0.246 143 I C 2.025 178.170 176.117 0.046 0.000 1.093 143 I CA 1.635 62.951 61.300 0.026 0.000 1.355 143 I CB -0.275 37.737 38.000 0.020 0.000 1.046 143 I HN 0.177 nan 8.210 nan 0.000 0.413 144 F N 1.805 121.691 119.950 -0.105 0.000 2.186 144 F HA -0.234 4.289 4.527 -0.007 0.000 0.299 144 F C 2.072 177.836 175.800 -0.061 0.000 1.090 144 F CA 1.866 59.797 58.000 -0.114 0.000 1.307 144 F CB -0.457 38.440 39.000 -0.173 0.000 1.019 144 F HN 0.205 nan 8.300 nan 0.000 0.489 145 D N -0.494 119.901 120.400 -0.008 0.000 2.178 145 D HA -0.200 4.436 4.640 -0.007 0.000 0.201 145 D C 2.012 178.241 176.300 -0.119 0.000 0.980 145 D CA 1.001 54.960 54.000 -0.069 0.000 0.842 145 D CB -0.599 40.190 40.800 -0.019 0.000 0.948 145 D HN 0.251 nan 8.370 nan 0.000 0.472 146 N N 0.920 119.564 118.700 -0.094 0.000 2.135 146 N HA -0.070 4.665 4.740 -0.007 0.000 0.186 146 N C 1.842 177.275 175.510 -0.128 0.000 1.027 146 N CA 0.486 53.486 53.050 -0.082 0.000 0.849 146 N CB 0.025 38.488 38.487 -0.040 0.000 1.002 146 N HN 0.289 nan 8.380 nan 0.000 0.425 147 I N 0.624 121.083 120.570 -0.184 0.000 3.176 147 I HA -0.054 4.111 4.170 -0.007 0.000 0.275 147 I C 1.637 177.568 176.117 -0.310 0.000 1.298 147 I CA 0.705 61.879 61.300 -0.209 0.000 1.445 147 I CB -0.485 37.422 38.000 -0.155 0.000 1.075 147 I HN 0.085 nan 8.210 nan 0.000 0.482 148 I N -2.025 118.311 120.570 -0.390 0.000 3.035 148 I HA 0.025 4.191 4.170 -0.007 0.000 0.271 148 I C 2.231 178.240 176.117 -0.179 0.000 1.190 148 I CA 0.394 61.484 61.300 -0.351 0.000 1.472 148 I CB -0.429 37.322 38.000 -0.414 0.000 1.116 148 I HN -0.031 nan 8.210 nan 0.000 0.443 149 S N 0.928 116.540 115.700 -0.147 0.000 2.399 149 S HA -0.127 4.339 4.470 -0.007 0.000 0.231 149 S C 1.935 176.491 174.600 -0.073 0.000 1.022 149 S CA 1.171 59.318 58.200 -0.088 0.000 0.983 149 S CB -0.326 62.831 63.200 -0.071 0.000 0.803 149 S HN 0.480 nan 8.310 nan 0.000 0.480 150 Q N 0.351 120.102 119.800 -0.082 0.000 2.488 150 Q HA 0.024 4.360 4.340 -0.007 0.000 0.211 150 Q C 1.377 177.346 176.000 -0.052 0.000 0.967 150 Q CA 0.600 56.367 55.803 -0.059 0.000 0.926 150 Q CB -0.560 28.144 28.738 -0.056 0.000 0.992 150 Q HN 0.648 nan 8.270 nan 0.000 0.506 151 G N 0.741 109.503 108.800 -0.064 0.000 2.296 151 G HA2 -0.302 3.654 3.960 -0.007 0.000 0.282 151 G HA3 -0.302 3.654 3.960 -0.007 0.000 0.282 151 G C 0.834 175.711 174.900 -0.038 0.000 1.014 151 G CA 0.732 45.802 45.100 -0.050 0.000 0.812 151 G HN 0.423 nan 8.290 nan 0.000 0.508 152 V N -3.667 116.222 119.914 -0.040 0.000 3.052 152 V HA 0.528 4.644 4.120 -0.007 0.000 0.254 152 V C 1.381 177.468 176.094 -0.012 0.000 1.100 152 V CA 0.447 62.733 62.300 -0.023 0.000 1.112 152 V CB -0.097 31.713 31.823 -0.022 0.000 0.738 152 V HN 0.191 nan 8.190 nan 0.000 0.469 153 L N 0.938 122.150 121.223 -0.019 0.000 2.395 153 L HA 0.354 4.690 4.340 -0.007 0.000 0.269 153 L C 1.697 178.579 176.870 0.020 0.000 1.133 153 L CA 0.428 55.273 54.840 0.010 0.000 0.812 153 L CB 0.735 42.802 42.059 0.014 0.000 1.125 153 L HN 0.045 nan 8.230 nan 0.000 0.452 154 K N 1.068 121.491 120.400 0.039 0.000 2.147 154 K HA -0.047 4.269 4.320 -0.007 0.000 0.205 154 K C -0.509 176.116 176.600 0.042 0.000 1.049 154 K CA 1.310 57.620 56.287 0.039 0.000 0.936 154 K CB 0.328 32.856 32.500 0.047 0.000 0.722 154 K HN 0.683 nan 8.250 nan 0.000 0.446 155 E N 0.126 120.364 120.200 0.062 0.000 2.378 155 E HA 0.101 4.447 4.350 -0.007 0.000 0.283 155 E C -1.739 174.943 176.600 0.137 0.000 0.979 155 E CA -0.605 55.839 56.400 0.072 0.000 0.795 155 E CB 1.368 31.105 29.700 0.062 0.000 1.221 155 E HN 0.004 nan 8.360 nan 0.000 0.428 156 D N 2.400 122.887 120.400 0.146 0.000 2.713 156 D HA 0.165 4.801 4.640 -0.007 0.000 0.229 156 D C -0.194 176.358 176.300 0.421 0.000 1.136 156 D CA 0.285 54.447 54.000 0.270 0.000 1.010 156 D CB 0.376 41.270 40.800 0.158 0.000 1.084 156 D HN 0.260 nan 8.370 nan 0.000 0.495 157 V N -1.244 118.921 119.914 0.417 0.000 3.114 157 V HA 0.884 4.999 4.120 -0.007 0.000 0.308 157 V C -1.408 174.842 176.094 0.260 0.000 1.168 157 V CA -1.219 61.214 62.300 0.221 0.000 1.015 157 V CB 2.441 34.291 31.823 0.044 0.000 1.050 157 V HN 0.086 nan 8.190 nan 0.000 0.433 158 F N 0.408 120.302 119.950 -0.095 0.000 2.615 158 F HA 0.926 5.449 4.527 -0.007 0.000 0.312 158 F C -0.655 175.107 175.800 -0.062 0.000 1.119 158 F CA -0.562 57.335 58.000 -0.171 0.000 0.979 158 F CB 1.306 40.039 39.000 -0.444 0.000 1.266 158 F HN 0.575 nan 8.300 nan 0.000 0.444 159 S N 2.222 117.894 115.700 -0.048 0.000 2.664 159 S HA 0.836 5.302 4.470 -0.007 0.000 0.304 159 S C -1.633 172.914 174.600 -0.089 0.000 1.099 159 S CA -0.576 57.577 58.200 -0.077 0.000 1.003 159 S CB 1.610 64.831 63.200 0.034 0.000 1.092 159 S HN 0.510 nan 8.310 nan 0.000 0.525 160 F N 1.302 120.977 119.950 -0.459 0.000 2.581 160 F HA 0.423 4.946 4.527 -0.008 0.000 0.311 160 F C -1.002 174.545 175.800 -0.422 0.000 1.113 160 F CA -0.830 56.941 58.000 -0.382 0.000 0.935 160 F CB 1.482 40.204 39.000 -0.463 0.000 1.232 160 F HN 0.592 nan 8.300 nan 0.000 0.445 161 Y N 4.086 124.343 120.300 -0.071 0.000 2.331 161 Y HA 0.597 5.144 4.550 -0.006 0.000 0.334 161 Y C -2.011 173.987 175.900 0.163 0.000 0.960 161 Y CA -1.277 56.853 58.100 0.049 0.000 1.130 161 Y CB 0.695 39.233 38.460 0.130 0.000 1.164 161 Y HN 0.451 nan 8.280 nan 0.000 0.458 162 Y N 5.054 125.049 120.300 -0.508 0.000 2.335 162 Y HA 0.347 4.894 4.550 -0.006 0.000 0.338 162 Y C -0.022 175.452 175.900 -0.710 0.000 0.977 162 Y CA -1.365 56.353 58.100 -0.637 0.000 1.114 162 Y CB 1.408 39.398 38.460 -0.784 0.000 1.182 162 Y HN 0.667 nan 8.280 nan 0.000 0.463 163 N N 2.116 120.626 118.700 -0.318 0.000 2.472 163 N HA 0.320 5.055 4.740 -0.007 0.000 0.289 163 N C -0.739 174.794 175.510 0.039 0.000 1.156 163 N CA -0.725 52.158 53.050 -0.278 0.000 0.940 163 N CB 1.009 39.370 38.487 -0.209 0.000 1.200 163 N HN 0.546 nan 8.380 nan 0.000 0.511 164 R N 1.138 121.650 120.500 0.021 0.000 2.316 164 R HA 0.104 4.440 4.340 -0.007 0.000 0.314 164 R C -0.438 175.882 176.300 0.035 0.000 1.069 164 R CA -0.214 55.918 56.100 0.053 0.000 0.959 164 R CB 0.272 30.599 30.300 0.044 0.000 0.987 164 R HN 0.593 nan 8.270 nan 0.000 0.446 172 L N 2.368 123.653 121.223 0.103 0.000 2.195 172 L HA 0.476 4.811 4.340 -0.007 0.000 0.222 172 L C 1.609 178.509 176.870 0.049 0.000 1.132 172 L CA 0.499 55.399 54.840 0.099 0.000 1.159 172 L CB 0.138 42.305 42.059 0.180 0.000 2.382 172 L HN 0.820 nan 8.230 nan 0.000 0.523 173 G N -0.199 108.628 108.800 0.045 0.000 2.493 173 G HA2 -0.007 3.949 3.960 -0.007 0.000 0.206 173 G HA3 -0.007 3.949 3.960 -0.007 0.000 0.206 173 G C 0.463 175.390 174.900 0.045 0.000 1.109 173 G CA -0.063 45.035 45.100 -0.003 0.000 0.689 173 G HN 0.929 nan 8.290 nan 0.000 0.516 174 G N -1.132 107.705 108.800 0.062 0.000 2.349 174 G HA2 0.670 4.626 3.960 -0.007 0.000 0.294 174 G HA3 0.670 4.626 3.960 -0.007 0.000 0.294 174 G C -1.787 173.203 174.900 0.151 0.000 1.380 174 G CA 0.776 45.921 45.100 0.075 0.000 0.811 174 G HN 1.043 nan 8.290 nan 0.000 0.519 175 Q N -0.507 119.399 119.800 0.177 0.000 2.507 175 Q HA 0.402 4.738 4.340 -0.007 0.000 0.248 175 Q C -2.105 173.864 176.000 -0.052 0.000 0.941 175 Q CA -0.689 55.174 55.803 0.101 0.000 1.003 175 Q CB 2.385 31.253 28.738 0.217 0.000 1.517 175 Q HN 0.908 nan 8.270 nan 0.000 0.443 176 I N 3.215 123.615 120.570 -0.284 0.000 2.377 176 I HA 0.614 4.779 4.170 -0.007 0.000 0.293 176 I C -1.496 174.457 176.117 -0.274 0.000 0.987 176 I CA -0.577 60.391 61.300 -0.554 0.000 1.185 176 I CB 1.500 38.881 38.000 -1.032 0.000 1.341 176 I HN 0.405 nan 8.210 nan 0.000 0.455 177 V N 8.095 127.913 119.914 -0.159 0.000 2.588 177 V HA 0.455 4.570 4.120 -0.007 0.000 0.304 177 V C -0.395 175.708 176.094 0.014 0.000 1.042 177 V CA -0.560 61.733 62.300 -0.012 0.000 0.877 177 V CB 1.887 33.778 31.823 0.113 0.000 0.996 177 V HN 0.578 nan 8.190 nan 0.000 0.425 178 L N 4.037 125.284 121.223 0.040 0.000 2.317 178 L HA 0.775 5.111 4.340 -0.007 0.000 0.281 178 L C 1.142 178.119 176.870 0.178 0.000 1.024 178 L CA 0.646 55.575 54.840 0.149 0.000 0.810 178 L CB 1.679 43.804 42.059 0.111 0.000 1.240 178 L HN 0.898 nan 8.230 nan 0.000 0.427 179 G N 1.764 110.716 108.800 0.253 0.000 2.241 179 G HA2 -0.139 3.817 3.960 -0.007 0.000 0.244 179 G HA3 -0.139 3.817 3.960 -0.007 0.000 0.244 179 G C 0.288 175.269 174.900 0.135 0.000 0.998 179 G CA -0.010 45.198 45.100 0.181 0.000 0.621 179 G HN 1.175 nan 8.290 nan 0.000 0.519 180 G N -1.568 107.312 108.800 0.132 0.000 2.694 180 G HA2 0.749 4.705 3.960 -0.007 0.000 0.246 180 G HA3 0.749 4.705 3.960 -0.007 0.000 0.246 180 G C -0.947 174.047 174.900 0.157 0.000 1.205 180 G CA 0.828 46.000 45.100 0.121 0.000 0.891 180 G HN 1.251 nan 8.290 nan 0.000 0.515 181 S N -0.414 115.417 115.700 0.218 0.000 2.556 181 S HA 0.573 5.039 4.470 -0.007 0.000 0.271 181 S C -2.117 172.693 174.600 0.349 0.000 1.135 181 S CA -0.566 57.862 58.200 0.380 0.000 0.858 181 S CB 2.202 65.684 63.200 0.470 0.000 1.114 181 S HN 0.637 nan 8.310 nan 0.000 0.468 182 D N 2.311 122.930 120.400 0.366 0.000 2.427 182 D HA 0.373 5.009 4.640 -0.007 0.000 0.226 182 D C -1.384 174.875 176.300 -0.068 0.000 1.076 182 D CA -2.293 51.798 54.000 0.153 0.000 0.849 182 D CB 1.385 42.297 40.800 0.187 0.000 1.052 182 D HN 0.094 nan 8.370 nan 0.000 0.515 183 P HA -0.206 nan 4.420 nan 0.000 0.218 183 P C 1.102 178.016 177.300 -0.644 0.000 1.148 183 P CA 1.033 63.714 63.100 -0.699 0.000 0.822 183 P CB 0.172 31.642 31.700 -0.384 0.000 0.784 184 Q N -1.217 118.303 119.800 -0.467 0.000 2.500 184 Q HA -0.142 4.194 4.340 -0.007 0.000 0.213 184 Q C 0.902 176.541 176.000 -0.602 0.000 0.974 184 Q CA 1.053 56.547 55.803 -0.514 0.000 0.918 184 Q CB -0.689 27.749 28.738 -0.499 0.000 0.980 184 Q HN 0.406 nan 8.270 nan 0.000 0.505 185 H N -0.448 118.357 119.070 -0.441 0.000 2.592 185 H HA 0.199 4.751 4.556 -0.007 0.000 0.279 185 H C -0.754 174.356 175.328 -0.364 0.000 1.089 185 H CA -0.068 55.682 56.048 -0.497 0.000 1.150 185 H CB 0.169 29.539 29.762 -0.653 0.000 1.575 185 H HN 0.401 nan 8.280 nan 0.000 0.547 186 Y N -0.746 119.343 120.300 -0.352 0.000 2.625 186 Y HA 0.572 5.117 4.550 -0.007 0.000 0.338 186 Y C -0.972 174.780 175.900 -0.247 0.000 1.123 186 Y CA -1.512 56.383 58.100 -0.341 0.000 1.046 186 Y CB 1.496 39.582 38.460 -0.623 0.000 1.299 186 Y HN -0.000 nan 8.280 nan 0.000 0.464 187 E N 1.699 121.888 120.200 -0.017 0.000 2.343 187 E HA 0.612 4.957 4.350 -0.007 0.000 0.278 187 E C -0.069 176.549 176.600 0.030 0.000 0.910 187 E CA -0.510 55.845 56.400 -0.074 0.000 0.757 187 E CB 1.947 31.598 29.700 -0.082 0.000 1.218 187 E HN 1.677 nan 8.360 nan 0.000 0.435 188 G N 2.499 111.306 108.800 0.011 0.000 2.484 188 G HA2 -0.186 3.770 3.960 -0.007 0.000 0.225 188 G HA3 -0.186 3.770 3.960 -0.007 0.000 0.225 188 G C -0.982 173.948 174.900 0.051 0.000 1.250 188 G CA -0.169 44.946 45.100 0.025 0.000 0.926 188 G HN 0.686 nan 8.290 nan 0.000 0.581 189 N N -0.775 117.931 118.700 0.010 0.000 2.262 189 N HA 0.662 5.398 4.740 -0.007 0.000 0.295 189 N C -0.873 174.595 175.510 -0.071 0.000 1.161 189 N CA -0.559 52.498 53.050 0.012 0.000 0.767 189 N CB 1.436 39.988 38.487 0.108 0.000 1.499 189 N HN 0.294 nan 8.380 nan 0.000 0.476 190 F N 0.686 120.637 119.950 0.002 0.000 2.459 190 F HA 0.120 4.643 4.527 -0.007 0.000 0.346 190 F C 0.982 176.743 175.800 -0.066 0.000 1.128 190 F CA 0.333 58.233 58.000 -0.166 0.000 1.268 190 F CB 0.375 39.139 39.000 -0.394 0.000 1.161 190 F HN 0.423 nan 8.300 nan 0.000 0.583 191 H N 2.182 121.238 119.070 -0.024 0.000 2.689 191 H HA 0.428 4.980 4.556 -0.007 0.000 0.346 191 H C -1.733 173.515 175.328 -0.132 0.000 1.037 191 H CA -0.808 55.281 56.048 0.067 0.000 1.234 191 H CB 0.581 30.431 29.762 0.146 0.000 1.572 191 H HN 0.416 nan 8.280 nan 0.000 0.524 192 Y N 4.210 124.267 120.300 -0.406 0.000 2.387 192 Y HA 0.455 5.001 4.550 -0.007 0.000 0.330 192 Y C -0.486 175.133 175.900 -0.468 0.000 1.133 192 Y CA -0.982 56.896 58.100 -0.370 0.000 1.152 192 Y CB 0.951 39.253 38.460 -0.264 0.000 1.215 192 Y HN 0.469 nan 8.280 nan 0.000 0.466 193 I N 1.988 122.470 120.570 -0.148 0.000 2.509 193 I HA 0.292 4.457 4.170 -0.007 0.000 0.293 193 I C -0.552 175.539 176.117 -0.044 0.000 1.020 193 I CA -1.497 59.755 61.300 -0.081 0.000 1.088 193 I CB 1.553 39.544 38.000 -0.015 0.000 1.267 193 I HN 0.541 nan 8.210 nan 0.000 0.430 194 N N 3.559 122.248 118.700 -0.019 0.000 2.524 194 N HA 0.451 5.187 4.740 -0.007 0.000 0.283 194 N C -0.791 174.722 175.510 0.005 0.000 1.142 194 N CA -0.616 52.433 53.050 -0.003 0.000 0.984 194 N CB 0.668 39.151 38.487 -0.007 0.000 1.155 194 N HN 0.326 nan 8.380 nan 0.000 0.467 195 L N 2.519 123.753 121.223 0.019 0.000 2.525 195 L HA 0.035 4.371 4.340 -0.007 0.000 0.278 195 L C 1.323 178.173 176.870 -0.033 0.000 1.218 195 L CA 0.703 55.543 54.840 -0.001 0.000 0.878 195 L CB 0.161 42.199 42.059 -0.035 0.000 1.127 195 L HN 0.694 nan 8.230 nan 0.000 0.492 196 I N 2.479 123.029 120.570 -0.035 0.000 2.439 196 I HA -0.108 4.058 4.170 -0.007 0.000 0.251 196 I C 0.804 176.885 176.117 -0.060 0.000 1.139 196 I CA 0.778 62.059 61.300 -0.033 0.000 1.438 196 I CB -0.075 37.916 38.000 -0.015 0.000 1.085 196 I HN 0.675 nan 8.210 nan 0.000 0.427 197 K N 0.048 120.386 120.400 -0.103 0.000 2.569 197 K HA 0.200 4.516 4.320 -0.007 0.000 0.259 197 K C -1.059 175.390 176.600 -0.253 0.000 0.932 197 K CA -0.626 55.579 56.287 -0.137 0.000 0.833 197 K CB 1.157 33.592 32.500 -0.110 0.000 1.340 197 K HN -0.225 nan 8.250 nan 0.000 0.429 198 T N 1.060 115.445 114.554 -0.281 0.000 2.813 198 T HA 0.448 4.794 4.350 -0.007 0.000 0.297 198 T C 1.152 175.510 174.700 -0.569 0.000 1.036 198 T CA 1.235 63.033 62.100 -0.503 0.000 1.044 198 T CB 0.803 69.499 68.868 -0.286 0.000 0.993 198 T HN 0.974 nan 8.240 nan 0.000 0.535 199 G N -0.141 108.050 108.800 -1.014 0.000 2.307 199 G HA2 -0.178 3.778 3.960 -0.007 0.000 0.210 199 G HA3 -0.178 3.778 3.960 -0.007 0.000 0.210 199 G C -0.077 174.415 174.900 -0.680 0.000 1.005 199 G CA -0.082 44.673 45.100 -0.575 0.000 0.634 199 G HN 1.064 nan 8.290 nan 0.000 0.496 200 V N -2.846 116.544 119.914 -0.874 0.000 3.007 200 V HA 0.709 4.825 4.120 -0.007 0.000 0.311 200 V C -0.424 175.419 176.094 -0.418 0.000 1.120 200 V CA -1.148 60.889 62.300 -0.439 0.000 0.980 200 V CB 1.789 33.522 31.823 -0.151 0.000 1.033 200 V HN 0.301 nan 8.190 nan 0.000 0.429 201 W N 2.001 123.347 121.300 0.077 0.000 1.714 201 W HA 0.556 5.211 4.660 -0.007 0.000 0.363 201 W C 0.383 176.953 176.519 0.085 0.000 0.724 201 W CA 0.003 57.478 57.345 0.218 0.000 1.804 201 W CB 0.598 30.310 29.460 0.420 0.000 1.900 201 W HN 0.660 nan 8.180 nan 0.000 0.296 202 Q N 2.439 122.357 119.800 0.197 0.000 2.337 202 Q HA 0.439 4.775 4.340 -0.007 0.000 0.270 202 Q C -0.542 175.493 176.000 0.058 0.000 1.043 202 Q CA -0.861 55.005 55.803 0.105 0.000 0.794 202 Q CB 1.421 30.193 28.738 0.056 0.000 1.281 202 Q HN 0.303 nan 8.270 nan 0.000 0.446 203 I N -0.173 120.421 120.570 0.040 0.000 3.100 203 I HA 0.535 4.701 4.170 -0.007 0.000 0.312 203 I C -0.719 175.406 176.117 0.012 0.000 1.063 203 I CA -1.100 60.209 61.300 0.015 0.000 1.031 203 I CB 1.334 39.336 38.000 0.003 0.000 1.243 203 I HN 0.640 nan 8.210 nan 0.000 0.483 204 Q N 1.870 121.675 119.800 0.009 0.000 2.290 204 Q HA 0.610 4.946 4.340 -0.007 0.000 0.259 204 Q C -0.947 175.058 176.000 0.008 0.000 0.941 204 Q CA -0.488 55.327 55.803 0.020 0.000 0.912 204 Q CB 1.295 30.048 28.738 0.025 0.000 1.244 204 Q HN 0.796 nan 8.270 nan 0.000 0.441 205 M N 3.601 123.213 119.600 0.021 0.000 2.336 205 M HA 0.403 4.879 4.480 -0.007 0.000 0.342 205 M C -1.110 175.223 176.300 0.054 0.000 1.128 205 M CA -0.224 55.079 55.300 0.006 0.000 1.016 205 M CB 1.111 33.687 32.600 -0.041 0.000 1.665 205 M HN 0.520 nan 8.290 nan 0.000 0.445 206 K N 3.708 124.165 120.400 0.095 0.000 2.847 206 K HA 0.556 4.871 4.320 -0.007 0.000 0.213 206 K C -0.657 176.020 176.600 0.128 0.000 1.174 206 K CA 0.067 56.452 56.287 0.164 0.000 1.095 206 K CB 0.653 33.342 32.500 0.315 0.000 1.581 206 K HN 0.992 nan 8.250 nan 0.000 0.514 207 G N -0.281 108.544 108.800 0.043 0.000 2.690 207 G HA2 -0.163 3.792 3.960 -0.007 0.000 0.686 207 G HA3 -0.163 3.792 3.960 -0.007 0.000 0.686 207 G C -1.064 173.748 174.900 -0.147 0.000 1.277 207 G CA -1.040 44.044 45.100 -0.027 0.000 0.799 207 G HN 0.138 nan 8.290 nan 0.000 0.613 208 V N 0.656 120.449 119.914 -0.202 0.000 2.409 208 V HA 0.587 4.703 4.120 -0.007 0.000 0.290 208 V C 0.409 176.343 176.094 -0.266 0.000 1.017 208 V CA -0.394 61.668 62.300 -0.397 0.000 0.841 208 V CB 1.601 33.116 31.823 -0.513 0.000 1.003 208 V HN 1.125 nan 8.190 nan 0.000 0.426 209 S N 3.625 119.170 115.700 -0.259 0.000 2.411 209 S HA 0.241 4.706 4.470 -0.007 0.000 0.304 209 S C 0.437 174.939 174.600 -0.163 0.000 1.098 209 S CA -0.448 57.654 58.200 -0.163 0.000 1.068 209 S CB 0.990 64.118 63.200 -0.119 0.000 1.032 209 S HN 0.508 nan 8.310 nan 0.000 0.511 210 V N 3.805 123.643 119.914 -0.126 0.000 3.099 210 V HA 0.446 4.562 4.120 -0.007 0.000 0.387 210 V C 1.237 177.303 176.094 -0.047 0.000 1.358 210 V CA 0.632 62.873 62.300 -0.098 0.000 1.528 210 V CB -1.143 30.631 31.823 -0.081 0.000 1.342 210 V HN 1.089 nan 8.190 nan 0.000 0.513 211 G N 0.098 108.872 108.800 -0.042 0.000 2.680 211 G HA2 0.202 4.157 3.960 -0.007 0.000 0.092 211 G HA3 0.202 4.157 3.960 -0.007 0.000 0.092 211 G C 0.119 175.006 174.900 -0.021 0.000 1.097 211 G CA 0.648 45.737 45.100 -0.018 0.000 1.368 211 G HN 0.198 nan 8.290 nan 0.000 0.619 212 S N -0.833 114.851 115.700 -0.026 0.000 2.976 212 S HA 0.479 4.945 4.470 -0.007 0.000 0.252 212 S C 0.745 175.325 174.600 -0.034 0.000 0.940 212 S CA 1.091 59.274 58.200 -0.029 0.000 1.283 212 S CB -0.124 63.063 63.200 -0.022 0.000 1.194 212 S HN 0.784 nan 8.310 nan 0.000 0.662 213 S N -0.441 115.237 115.700 -0.036 0.000 3.916 213 S HA 0.197 4.662 4.470 -0.007 0.000 0.231 213 S C 0.448 175.024 174.600 -0.039 0.000 1.161 213 S CA -0.155 58.024 58.200 -0.035 0.000 0.938 213 S CB -0.167 63.019 63.200 -0.024 0.000 1.170 213 S HN 0.351 nan 8.310 nan 0.000 0.508 214 T N 3.889 118.421 114.554 -0.037 0.000 2.854 214 T HA 0.275 4.621 4.350 -0.007 0.000 0.336 214 T C -0.674 173.994 174.700 -0.053 0.000 1.095 214 T CA 0.687 62.764 62.100 -0.037 0.000 1.118 214 T CB -0.006 68.841 68.868 -0.034 0.000 1.025 214 T HN 0.115 nan 8.240 nan 0.000 0.549 215 L N 2.711 123.909 121.223 -0.042 0.000 2.580 215 L HA 0.457 4.793 4.340 -0.007 0.000 0.266 215 L C -0.730 176.131 176.870 -0.016 0.000 0.955 215 L CA -0.273 54.539 54.840 -0.046 0.000 0.886 215 L CB 1.568 43.600 42.059 -0.045 0.000 1.263 215 L HN 0.587 nan 8.230 nan 0.000 0.406 216 L N 2.181 123.399 121.223 -0.007 0.000 2.322 216 L HA 0.402 4.738 4.340 -0.007 0.000 0.269 216 L C 1.181 178.097 176.870 0.076 0.000 1.012 216 L CA -0.479 54.399 54.840 0.063 0.000 0.815 216 L CB 2.034 44.180 42.059 0.146 0.000 1.295 216 L HN 0.943 nan 8.230 nan 0.000 0.438 217 c N 1.014 119.691 118.600 0.128 0.000 4.092 217 c HA -0.184 4.382 4.570 -0.007 0.000 0.297 217 c C 0.926 175.057 174.090 0.070 0.000 1.475 217 c CA 0.353 56.761 56.329 0.132 0.000 2.043 217 c CB -2.235 40.425 42.510 0.250 0.000 1.289 217 c HN 0.923 nan 8.230 nan 0.000 0.755 218 E N 0.433 120.656 120.200 0.038 0.000 1.842 218 E HA 0.173 4.519 4.350 -0.007 0.000 0.278 218 E C 0.854 177.471 176.600 0.027 0.000 1.171 218 E CA 0.313 56.721 56.400 0.014 0.000 1.127 218 E CB 0.112 29.808 29.700 -0.006 0.000 1.100 218 E HN 0.763 nan 8.360 nan 0.000 0.456 219 D N 0.995 121.420 120.400 0.042 0.000 1.671 219 D HA 0.108 4.744 4.640 -0.007 0.000 0.578 219 D C -0.049 176.283 176.300 0.053 0.000 1.050 219 D CA 0.890 54.915 54.000 0.043 0.000 1.185 219 D CB 0.484 41.310 40.800 0.044 0.000 2.086 219 D HN 0.488 nan 8.370 nan 0.000 0.429 220 G N 0.367 109.209 108.800 0.069 0.000 2.326 220 G HA2 0.399 4.354 3.960 -0.007 0.000 0.478 220 G HA3 0.399 4.354 3.960 -0.007 0.000 0.478 220 G C -0.615 174.346 174.900 0.103 0.000 1.551 220 G CA -0.321 44.826 45.100 0.078 0.000 0.946 220 G HN 0.741 nan 8.290 nan 0.000 0.671 221 c N 0.178 118.858 118.600 0.132 0.000 3.288 221 c HA 0.885 5.451 4.570 -0.007 0.000 0.318 221 c C -0.805 173.401 174.090 0.194 0.000 1.356 221 c CA -1.240 55.209 56.329 0.201 0.000 1.359 221 c CB 0.983 43.705 42.510 0.354 0.000 1.688 221 c HN 1.004 nan 8.230 nan 0.000 0.467 222 L N 2.029 123.377 121.223 0.207 0.000 2.334 222 L HA 0.764 5.100 4.340 -0.007 0.000 0.275 222 L C 0.495 177.498 176.870 0.223 0.000 1.036 222 L CA -0.130 54.803 54.840 0.156 0.000 0.807 222 L CB 1.604 43.724 42.059 0.102 0.000 1.231 222 L HN 1.134 nan 8.230 nan 0.000 0.438 223 A N 3.963 126.858 122.820 0.125 0.000 2.409 223 A HA 0.590 4.906 4.320 -0.007 0.000 0.300 223 A C -1.035 176.576 177.584 0.044 0.000 1.273 223 A CA -0.504 51.582 52.037 0.082 0.000 0.774 223 A CB 0.525 19.479 19.000 -0.076 0.000 1.144 223 A HN 0.630 nan 8.150 nan 0.000 0.472 224 L N 3.828 125.101 121.223 0.082 0.000 2.281 224 L HA 0.544 4.880 4.340 -0.007 0.000 0.285 224 L C -0.560 176.347 176.870 0.062 0.000 1.074 224 L CA 0.013 54.911 54.840 0.098 0.000 0.817 224 L CB 1.116 43.251 42.059 0.126 0.000 1.168 224 L HN 0.323 nan 8.230 nan 0.000 0.434 225 V N 5.033 124.993 119.914 0.077 0.000 2.364 225 V HA 0.165 4.281 4.120 -0.007 0.000 0.252 225 V C -0.178 175.984 176.094 0.113 0.000 1.075 225 V CA -0.012 62.302 62.300 0.024 0.000 1.033 225 V CB 0.176 31.953 31.823 -0.077 0.000 1.116 225 V HN 0.768 nan 8.190 nan 0.000 0.488 226 D N 3.519 123.950 120.400 0.052 0.000 2.461 226 D HA 0.226 4.862 4.640 -0.007 0.000 0.240 226 D C 1.375 177.666 176.300 -0.016 0.000 1.094 226 D CA -0.088 53.939 54.000 0.045 0.000 0.868 226 D CB 1.862 42.718 40.800 0.092 0.000 1.062 226 D HN 0.571 nan 8.370 nan 0.000 0.530 227 T N 0.043 114.511 114.554 -0.144 0.000 2.833 227 T HA -0.059 4.287 4.350 -0.007 0.000 0.269 227 T C 1.932 176.673 174.700 0.068 0.000 1.054 227 T CA 0.940 62.910 62.100 -0.217 0.000 1.135 227 T CB -0.233 68.210 68.868 -0.708 0.000 0.869 227 T HN 0.327 nan 8.240 nan 0.000 0.466 228 G N 1.543 110.370 108.800 0.044 0.000 2.471 228 G HA2 0.321 4.277 3.960 -0.007 0.000 0.219 228 G HA3 0.321 4.277 3.960 -0.007 0.000 0.219 228 G C 0.665 175.608 174.900 0.071 0.000 1.125 228 G CA 0.224 45.358 45.100 0.057 0.000 0.775 228 G HN 0.893 nan 8.290 nan 0.000 0.548 229 A N 0.342 123.216 122.820 0.090 0.000 2.363 229 A HA 0.558 4.874 4.320 -0.007 0.000 0.270 229 A C 1.520 179.144 177.584 0.066 0.000 1.121 229 A CA 0.383 52.476 52.037 0.093 0.000 0.800 229 A CB 0.774 19.841 19.000 0.112 0.000 1.052 229 A HN 0.259 nan 8.150 nan 0.000 0.493 230 S N 1.060 116.745 115.700 -0.024 0.000 2.425 230 S HA 0.093 4.559 4.470 -0.007 0.000 0.225 230 S C 0.234 174.576 174.600 -0.430 0.000 1.024 230 S CA 0.799 58.839 58.200 -0.267 0.000 0.951 230 S CB -0.323 62.622 63.200 -0.425 0.000 0.796 230 S HN 0.702 nan 8.310 nan 0.000 0.498 231 Y N 0.078 120.433 120.300 0.092 0.000 2.675 231 Y HA 0.628 5.173 4.550 -0.008 0.000 0.328 231 Y C -0.044 175.926 175.900 0.117 0.000 1.092 231 Y CA -1.595 56.563 58.100 0.096 0.000 1.190 231 Y CB 0.546 39.002 38.460 -0.008 0.000 1.350 231 Y HN -0.078 nan 8.280 nan 0.000 0.525 232 I N 1.818 122.576 120.570 0.314 0.000 2.315 232 I HA 0.283 4.448 4.170 -0.007 0.000 0.291 232 I C -0.480 175.822 176.117 0.308 0.000 1.006 232 I CA 0.045 61.483 61.300 0.231 0.000 1.265 232 I CB 0.526 38.628 38.000 0.169 0.000 1.387 232 I HN 0.633 nan 8.210 nan 0.000 0.475 233 S N 4.361 120.244 115.700 0.306 0.000 2.607 233 S HA 0.964 5.430 4.470 -0.007 0.000 0.303 233 S C -0.298 174.462 174.600 0.266 0.000 1.086 233 S CA -0.772 57.588 58.200 0.266 0.000 0.995 233 S CB 2.243 65.558 63.200 0.190 0.000 1.084 233 S HN 0.731 nan 8.310 nan 0.000 0.507 234 G N 0.288 109.030 108.800 -0.097 0.000 2.695 234 G HA2 0.594 4.550 3.960 -0.007 0.000 0.290 234 G HA3 0.594 4.550 3.960 -0.007 0.000 0.290 234 G C -0.630 174.012 174.900 -0.430 0.000 1.410 234 G CA -0.534 44.121 45.100 -0.743 0.000 0.844 234 G HN 1.223 nan 8.290 nan 0.000 0.478 235 S N -0.735 114.675 115.700 -0.484 0.000 2.572 235 S HA 0.277 4.743 4.470 -0.007 0.000 0.279 235 S C 1.760 176.244 174.600 -0.194 0.000 1.341 235 S CA 0.730 58.774 58.200 -0.260 0.000 1.043 235 S CB 1.014 64.072 63.200 -0.237 0.000 0.887 235 S HN 1.093 nan 8.310 nan 0.000 0.516 236 T N 1.151 115.644 114.554 -0.101 0.000 2.653 236 T HA -0.263 4.083 4.350 -0.007 0.000 0.268 236 T C 2.047 176.715 174.700 -0.053 0.000 1.035 236 T CA 1.882 63.953 62.100 -0.049 0.000 1.154 236 T CB -1.295 67.558 68.868 -0.024 0.000 0.862 236 T HN 0.819 nan 8.240 nan 0.000 0.441 237 S N 1.003 116.661 115.700 -0.070 0.000 2.359 237 S HA -0.208 4.258 4.470 -0.007 0.000 0.223 237 S C 2.402 176.960 174.600 -0.071 0.000 1.039 237 S CA 2.001 60.166 58.200 -0.058 0.000 1.042 237 S CB -0.958 62.207 63.200 -0.059 0.000 0.915 237 S HN 0.482 nan 8.310 nan 0.000 0.439 238 S N 0.623 116.242 115.700 -0.135 0.000 2.356 238 S HA 0.021 4.487 4.470 -0.007 0.000 0.223 238 S C 1.821 176.344 174.600 -0.129 0.000 1.032 238 S CA 1.250 59.356 58.200 -0.157 0.000 1.005 238 S CB -0.458 62.524 63.200 -0.364 0.000 0.867 238 S HN 0.507 nan 8.310 nan 0.000 0.449 239 I N 2.340 122.800 120.570 -0.182 0.000 2.454 239 I HA -0.122 4.044 4.170 -0.007 0.000 0.254 239 I C 2.190 178.246 176.117 -0.102 0.000 1.156 239 I CA 1.185 62.397 61.300 -0.147 0.000 1.433 239 I CB -1.248 36.656 38.000 -0.161 0.000 1.082 239 I HN 0.570 nan 8.210 nan 0.000 0.432 240 E N 0.082 120.277 120.200 -0.008 0.000 2.489 240 E HA -0.096 4.250 4.350 -0.007 0.000 0.193 240 E C 1.698 178.317 176.600 0.031 0.000 1.057 240 E CA 0.242 56.683 56.400 0.068 0.000 0.866 240 E CB -0.006 29.761 29.700 0.110 0.000 0.916 240 E HN 0.391 nan 8.360 nan 0.000 0.500 241 K N 0.633 121.035 120.400 0.002 0.000 2.166 241 K HA 0.103 4.419 4.320 -0.007 0.000 0.201 241 K C 2.148 178.749 176.600 0.001 0.000 1.052 241 K CA 0.291 56.582 56.287 0.007 0.000 0.969 241 K CB 0.092 32.597 32.500 0.008 0.000 0.761 241 K HN 0.136 nan 8.250 nan 0.000 0.459 242 L N 0.448 121.664 121.223 -0.012 0.000 2.109 242 L HA -0.114 4.222 4.340 -0.007 0.000 0.207 242 L C 2.267 179.098 176.870 -0.066 0.000 1.086 242 L CA 1.105 55.929 54.840 -0.027 0.000 0.760 242 L CB -0.025 42.044 42.059 0.016 0.000 0.910 242 L HN 0.128 nan 8.230 nan 0.000 0.437 243 M N -0.016 119.517 119.600 -0.112 0.000 2.254 243 M HA -0.152 4.324 4.480 -0.007 0.000 0.265 243 M C 1.938 178.251 176.300 0.021 0.000 1.066 243 M CA 1.505 56.734 55.300 -0.118 0.000 1.123 243 M CB -0.247 32.135 32.600 -0.364 0.000 1.388 243 M HN 0.242 nan 8.290 nan 0.000 0.425 244 E N -0.261 119.960 120.200 0.035 0.000 2.013 244 E HA -0.157 4.188 4.350 -0.007 0.000 0.202 244 E C 0.589 177.208 176.600 0.031 0.000 1.018 244 E CA 1.240 57.667 56.400 0.044 0.000 0.834 244 E CB -0.237 29.483 29.700 0.033 0.000 0.770 244 E HN 0.470 nan 8.360 nan 0.000 0.459 245 A N 0.455 123.285 122.820 0.017 0.000 3.046 245 A HA 0.200 4.516 4.320 -0.007 0.000 0.259 245 A C 0.485 178.079 177.584 0.017 0.000 1.843 245 A CA 0.349 52.394 52.037 0.013 0.000 1.451 245 A CB -0.283 18.719 19.000 0.003 0.000 1.025 245 A HN 0.307 nan 8.150 nan 0.000 0.625 246 L N -1.716 119.526 121.223 0.032 0.000 1.315 246 L HA 0.371 4.707 4.340 -0.007 0.000 0.105 246 L C 1.340 178.249 176.870 0.064 0.000 1.415 246 L CA 1.379 56.248 54.840 0.049 0.000 1.170 246 L CB -0.397 41.683 42.059 0.036 0.000 2.420 246 L HN 0.532 nan 8.230 nan 0.000 0.465 247 G N -1.548 107.294 108.800 0.071 0.000 4.212 247 G HA2 0.519 4.475 3.960 -0.007 0.000 0.199 247 G HA3 0.519 4.475 3.960 -0.007 0.000 0.199 247 G C 0.681 175.633 174.900 0.086 0.000 0.986 247 G CA 1.127 46.273 45.100 0.076 0.000 0.985 247 G HN 1.199 nan 8.290 nan 0.000 0.378 248 A N 0.381 123.271 122.820 0.117 0.000 5.327 248 A HA 0.132 4.448 4.320 -0.007 0.000 0.280 248 A C 0.534 178.215 177.584 0.162 0.000 2.126 248 A CA 1.694 53.831 52.037 0.166 0.000 0.716 248 A CB -1.779 17.290 19.000 0.115 0.000 1.154 248 A HN 1.696 nan 8.150 nan 0.000 0.349 249 K N -1.522 118.931 120.400 0.089 0.000 5.898 249 K HA -0.108 4.208 4.320 -0.007 0.000 0.595 249 K C -0.531 176.025 176.600 -0.073 0.000 1.356 249 K CA 1.145 57.442 56.287 0.017 0.000 1.535 249 K CB -1.193 31.324 32.500 0.029 0.000 1.834 249 K HN 0.921 nan 8.250 nan 0.000 0.372 250 K N 2.630 122.933 120.400 -0.161 0.000 2.451 250 K HA 0.100 4.416 4.320 -0.007 0.000 0.280 250 K C 0.956 177.309 176.600 -0.412 0.000 1.020 250 K CA 0.098 56.145 56.287 -0.400 0.000 1.008 250 K CB 0.447 32.802 32.500 -0.241 0.000 0.917 250 K HN 0.416 nan 8.250 nan 0.000 0.478 251 R N 1.747 121.867 120.500 -0.634 0.000 3.794 251 R HA -0.312 4.024 4.340 -0.007 0.000 0.485 251 R C -0.036 176.001 176.300 -0.439 0.000 0.241 251 R CA 1.557 57.319 56.100 -0.563 0.000 1.522 251 R CB -1.355 28.670 30.300 -0.457 0.000 0.988 251 R HN 0.798 nan 8.270 nan 0.000 0.570 252 L N 0.237 121.217 121.223 -0.406 0.000 3.746 252 L HA -0.208 4.128 4.340 -0.007 0.000 0.542 252 L C -0.210 176.628 176.870 -0.052 0.000 1.268 252 L CA 0.919 55.676 54.840 -0.137 0.000 0.818 252 L CB -1.164 40.866 42.059 -0.049 0.000 1.472 252 L HN 0.537 nan 8.230 nan 0.000 0.843 253 F N 0.026 119.945 119.950 -0.051 0.000 2.489 253 F HA -0.246 4.283 4.527 0.005 0.000 0.203 253 F C 1.058 176.854 175.800 -0.007 0.000 1.030 253 F CA 1.328 59.313 58.000 -0.025 0.000 0.877 253 F CB -1.036 37.966 39.000 0.003 0.000 0.855 253 F HN 0.516 nan 8.300 nan 0.000 0.832 254 D N 1.556 121.843 120.400 -0.188 0.000 3.861 254 D HA -0.257 4.378 4.640 -0.007 0.000 0.222 254 D C -0.381 175.877 176.300 -0.069 0.000 1.063 254 D CA 1.309 55.135 54.000 -0.290 0.000 1.163 254 D CB -0.375 40.137 40.800 -0.480 0.000 0.765 254 D HN 0.527 nan 8.370 nan 0.000 0.383 255 Y N -2.171 118.027 120.300 -0.170 0.000 2.685 255 Y HA -0.237 4.309 4.550 -0.006 0.000 0.073 255 Y C 0.266 176.174 175.900 0.012 0.000 1.831 255 Y CA 0.422 58.477 58.100 -0.074 0.000 1.271 255 Y CB -0.616 37.797 38.460 -0.078 0.000 1.918 255 Y HN 0.244 nan 8.280 nan 0.000 0.284 256 V N 5.349 125.345 119.914 0.137 0.000 2.604 256 V HA 0.853 4.968 4.120 -0.007 0.000 0.305 256 V C -0.841 175.328 176.094 0.125 0.000 1.043 256 V CA -0.650 61.730 62.300 0.134 0.000 0.888 256 V CB 2.151 34.029 31.823 0.092 0.000 0.995 256 V HN 0.507 nan 8.190 nan 0.000 0.429 257 V N 6.116 126.108 119.914 0.130 0.000 3.158 257 V HA 0.635 4.751 4.120 -0.007 0.000 0.315 257 V C -0.676 175.469 176.094 0.085 0.000 1.148 257 V CA -1.019 61.344 62.300 0.106 0.000 1.042 257 V CB 2.632 34.524 31.823 0.115 0.000 1.101 257 V HN 0.927 nan 8.190 nan 0.000 0.448 258 K N 1.155 121.597 120.400 0.069 0.000 2.412 258 K HA 0.113 4.428 4.320 -0.007 0.000 0.281 258 K C 0.605 177.236 176.600 0.053 0.000 1.027 258 K CA -0.011 56.309 56.287 0.054 0.000 0.989 258 K CB -0.045 32.482 32.500 0.045 0.000 0.935 258 K HN 0.697 nan 8.250 nan 0.000 0.475 259 c N 2.195 120.824 118.600 0.048 0.000 2.495 259 c HA 0.008 4.573 4.570 -0.007 0.000 0.275 259 c C 2.269 176.378 174.090 0.031 0.000 1.392 259 c CA -0.136 56.220 56.329 0.044 0.000 1.766 259 c CB -0.976 41.562 42.510 0.047 0.000 1.933 259 c HN 0.863 nan 8.230 nan 0.000 0.519 260 N N 0.868 119.585 118.700 0.028 0.000 2.142 260 N HA -0.085 4.651 4.740 -0.007 0.000 0.186 260 N C 0.417 175.938 175.510 0.018 0.000 1.023 260 N CA 0.909 53.971 53.050 0.021 0.000 0.852 260 N CB -0.014 38.485 38.487 0.020 0.000 0.998 260 N HN 0.636 nan 8.380 nan 0.000 0.424 261 E N -0.298 119.915 120.200 0.023 0.000 2.373 261 E HA 0.201 4.546 4.350 -0.007 0.000 0.233 261 E C 0.263 176.877 176.600 0.023 0.000 1.035 261 E CA -0.558 55.855 56.400 0.021 0.000 0.930 261 E CB 1.144 30.859 29.700 0.025 0.000 1.278 261 E HN 0.303 nan 8.360 nan 0.000 0.452 262 G N 1.714 110.521 108.800 0.011 0.000 2.834 262 G HA2 0.011 3.967 3.960 -0.007 0.000 0.204 262 G HA3 0.011 3.967 3.960 -0.007 0.000 0.204 262 G C -1.038 173.844 174.900 -0.030 0.000 1.176 262 G CA 0.026 45.124 45.100 -0.004 0.000 0.818 262 G HN 0.223 nan 8.290 nan 0.000 0.638 263 P HA -0.077 nan 4.420 nan 0.000 0.217 263 P C 1.876 179.161 177.300 -0.024 0.000 1.151 263 P CA 1.778 64.859 63.100 -0.032 0.000 0.849 263 P CB -0.124 31.565 31.700 -0.019 0.000 0.787 264 T N -0.694 113.854 114.554 -0.009 0.000 2.833 264 T HA -0.071 4.275 4.350 -0.007 0.000 0.269 264 T C 0.807 175.514 174.700 0.011 0.000 1.054 264 T CA 0.477 62.578 62.100 0.003 0.000 1.135 264 T CB -0.647 68.227 68.868 0.010 0.000 0.869 264 T HN -0.086 nan 8.240 nan 0.000 0.466 265 L N 2.806 124.037 121.223 0.014 0.000 2.499 265 L HA 0.180 4.516 4.340 -0.007 0.000 0.281 265 L C -1.472 175.427 176.870 0.049 0.000 1.234 265 L CA -1.306 53.561 54.840 0.045 0.000 0.839 265 L CB -0.186 41.912 42.059 0.065 0.000 1.104 265 L HN 0.076 nan 8.230 nan 0.000 0.500 266 P HA 0.188 nan 4.420 nan 0.000 0.279 266 P C -1.074 176.302 177.300 0.126 0.000 1.282 266 P CA -0.628 62.516 63.100 0.073 0.000 0.788 266 P CB 0.580 32.314 31.700 0.055 0.000 1.139 267 D N -0.657 119.801 120.400 0.096 0.000 2.354 267 D HA 0.435 5.071 4.640 -0.007 0.000 0.247 267 D C -0.036 176.332 176.300 0.114 0.000 1.138 267 D CA 0.152 54.231 54.000 0.131 0.000 0.958 267 D CB 0.359 41.206 40.800 0.078 0.000 1.144 267 D HN 0.213 nan 8.370 nan 0.000 0.458 268 I N 0.701 121.355 120.570 0.139 0.000 2.468 268 I HA 0.215 4.381 4.170 -0.007 0.000 0.285 268 I C -0.747 175.385 176.117 0.025 0.000 1.039 268 I CA -0.543 60.751 61.300 -0.010 0.000 1.074 268 I CB 1.584 39.520 38.000 -0.108 0.000 1.228 268 I HN 0.034 nan 8.210 nan 0.000 0.436 269 S N 5.635 121.226 115.700 -0.181 0.000 2.502 269 S HA 0.659 5.125 4.470 -0.007 0.000 0.304 269 S C -0.740 173.625 174.600 -0.392 0.000 1.097 269 S CA -0.483 57.658 58.200 -0.098 0.000 1.045 269 S CB 1.331 64.514 63.200 -0.028 0.000 1.019 269 S HN 0.275 nan 8.310 nan 0.000 0.481 270 F N 2.362 122.325 119.950 0.021 0.000 2.415 270 F HA 0.306 4.829 4.527 -0.008 0.000 0.348 270 F C 0.898 176.738 175.800 0.067 0.000 1.119 270 F CA -0.577 57.392 58.000 -0.052 0.000 1.069 270 F CB 0.819 39.744 39.000 -0.125 0.000 1.124 270 F HN 0.599 nan 8.300 nan 0.000 0.472 271 H N 5.545 124.638 119.070 0.038 0.000 2.741 271 H HA 0.458 5.010 4.556 -0.007 0.000 0.282 271 H C -1.452 173.925 175.328 0.082 0.000 1.122 271 H CA -0.570 55.511 56.048 0.055 0.000 1.293 271 H CB 0.465 30.223 29.762 -0.007 0.000 1.415 271 H HN 0.567 nan 8.280 nan 0.000 0.472 272 L N 4.086 125.254 121.223 -0.092 0.000 2.316 272 L HA 0.264 4.599 4.340 -0.007 0.000 0.280 272 L C 0.978 177.840 176.870 -0.014 0.000 1.006 272 L CA -0.432 54.362 54.840 -0.077 0.000 0.836 272 L CB 1.837 43.803 42.059 -0.154 0.000 1.221 272 L HN 0.864 nan 8.230 nan 0.000 0.418 273 G N 2.288 111.041 108.800 -0.077 0.000 2.357 273 G HA2 0.062 4.017 3.960 -0.007 0.000 0.282 273 G HA3 0.062 4.017 3.960 -0.007 0.000 0.282 273 G C 0.942 175.920 174.900 0.130 0.000 0.910 273 G CA 0.875 46.007 45.100 0.054 0.000 1.267 273 G HN 1.366 nan 8.290 nan 0.000 0.476 274 G N -0.044 108.663 108.800 -0.155 0.000 4.731 274 G HA2 -0.201 3.754 3.960 -0.007 0.000 0.266 274 G HA3 -0.201 3.754 3.960 -0.007 0.000 0.266 274 G C 0.681 175.508 174.900 -0.122 0.000 1.635 274 G CA 0.631 45.680 45.100 -0.084 0.000 1.229 274 G HN 1.075 nan 8.290 nan 0.000 0.663 275 K N 1.565 121.841 120.400 -0.207 0.000 2.234 275 K HA 0.581 4.897 4.320 -0.007 0.000 0.251 275 K C 0.123 176.638 176.600 -0.142 0.000 1.011 275 K CA 0.340 56.482 56.287 -0.241 0.000 0.889 275 K CB 0.504 32.748 32.500 -0.427 0.000 1.011 275 K HN 0.493 nan 8.250 nan 0.000 0.505 276 E N 0.408 120.479 120.200 -0.215 0.000 2.158 276 E HA 0.233 4.579 4.350 -0.007 0.000 0.271 276 E C -1.491 174.913 176.600 -0.327 0.000 0.911 276 E CA -0.414 55.952 56.400 -0.057 0.000 0.767 276 E CB 0.585 30.296 29.700 0.020 0.000 1.120 276 E HN 0.301 nan 8.360 nan 0.000 0.405 277 Y N 2.285 122.588 120.300 0.006 0.000 2.434 277 Y HA 0.315 4.860 4.550 -0.007 0.000 0.341 277 Y C 0.323 176.379 175.900 0.260 0.000 0.965 277 Y CA -0.531 57.541 58.100 -0.048 0.000 1.205 277 Y CB 1.642 39.916 38.460 -0.310 0.000 1.121 277 Y HN 0.312 nan 8.280 nan 0.000 0.507 278 T N 4.290 119.036 114.554 0.321 0.000 2.829 278 T HA 0.749 5.094 4.350 -0.007 0.000 0.280 278 T C -1.094 173.770 174.700 0.273 0.000 0.999 278 T CA -0.666 61.611 62.100 0.296 0.000 0.983 278 T CB 0.477 69.431 68.868 0.143 0.000 0.968 278 T HN 0.356 nan 8.240 nan 0.000 0.446 279 L N 4.488 125.876 121.223 0.276 0.000 2.329 279 L HA 0.603 4.939 4.340 -0.007 0.000 0.279 279 L C 1.038 178.054 176.870 0.244 0.000 1.014 279 L CA -0.656 54.313 54.840 0.215 0.000 0.814 279 L CB 2.002 44.255 42.059 0.324 0.000 1.257 279 L HN 0.917 nan 8.230 nan 0.000 0.424 280 T N -2.256 112.359 114.554 0.101 0.000 2.912 280 T HA 0.315 4.661 4.350 -0.007 0.000 0.280 280 T C 1.311 175.890 174.700 -0.203 0.000 0.989 280 T CA -0.058 62.051 62.100 0.016 0.000 0.995 280 T CB 1.221 70.069 68.868 -0.034 0.000 1.077 280 T HN 0.633 nan 8.240 nan 0.000 0.531 281 S N 1.084 116.590 115.700 -0.323 0.000 2.380 281 S HA -0.211 4.254 4.470 -0.007 0.000 0.229 281 S C 2.351 176.581 174.600 -0.616 0.000 1.043 281 S CA 1.070 58.869 58.200 -0.669 0.000 1.038 281 S CB -1.442 61.584 63.200 -0.289 0.000 0.872 281 S HN 1.150 nan 8.310 nan 0.000 0.456 282 A N 1.740 124.371 122.820 -0.315 0.000 2.225 282 A HA -0.072 4.244 4.320 -0.007 0.000 0.215 282 A C 1.559 179.023 177.584 -0.200 0.000 1.164 282 A CA 1.444 53.355 52.037 -0.209 0.000 0.710 282 A CB -0.465 18.463 19.000 -0.120 0.000 0.780 282 A HN 0.575 nan 8.150 nan 0.000 0.473 283 D N -2.081 118.174 120.400 -0.241 0.000 2.355 283 D HA 0.053 4.689 4.640 -0.007 0.000 0.206 283 D C 1.037 177.287 176.300 -0.084 0.000 1.010 283 D CA 1.102 55.031 54.000 -0.118 0.000 0.875 283 D CB -0.107 40.666 40.800 -0.045 0.000 0.966 283 D HN 0.822 nan 8.370 nan 0.000 0.512 284 Y N -1.199 119.025 120.300 -0.125 0.000 2.563 284 Y HA 0.446 4.991 4.550 -0.008 0.000 0.250 284 Y C -0.108 175.623 175.900 -0.281 0.000 1.126 284 Y CA -0.677 57.304 58.100 -0.198 0.000 1.231 284 Y CB 0.107 38.538 38.460 -0.049 0.000 1.288 284 Y HN -0.350 nan 8.280 nan 0.000 0.537 285 V N 2.490 122.194 119.914 -0.349 0.000 2.398 285 V HA 0.298 4.413 4.120 -0.007 0.000 0.286 285 V C -0.294 175.715 176.094 -0.142 0.000 1.026 285 V CA -0.797 61.402 62.300 -0.168 0.000 0.868 285 V CB 0.709 32.453 31.823 -0.131 0.000 0.982 285 V HN 0.076 nan 8.190 nan 0.000 0.443 297 T N 3.234 117.967 114.554 0.297 0.000 2.907 297 T HA 0.475 4.821 4.350 -0.007 0.000 0.298 297 T C -0.076 174.915 174.700 0.486 0.000 1.017 297 T CA -0.064 62.277 62.100 0.401 0.000 1.118 297 T CB 0.513 69.636 68.868 0.425 0.000 0.948 297 T HN 0.419 nan 8.240 nan 0.000 0.531 298 L N 2.646 124.089 121.223 0.367 0.000 2.307 298 L HA 0.520 4.856 4.340 -0.007 0.000 0.282 298 L C 1.001 178.047 176.870 0.294 0.000 1.051 298 L CA -0.130 54.869 54.840 0.264 0.000 0.804 298 L CB 1.056 43.266 42.059 0.251 0.000 1.197 298 L HN 0.807 nan 8.230 nan 0.000 0.431 299 A N 5.831 128.707 122.820 0.094 0.000 2.268 299 A HA 0.278 4.594 4.320 -0.007 0.000 0.221 299 A C 0.456 178.272 177.584 0.387 0.000 1.287 299 A CA 0.261 52.450 52.037 0.254 0.000 0.902 299 A CB -1.108 17.836 19.000 -0.094 0.000 0.877 299 A HN 0.554 nan 8.150 nan 0.000 0.487 300 I N -0.396 120.352 120.570 0.297 0.000 2.474 300 I HA 0.478 4.644 4.170 -0.007 0.000 0.294 300 I C -0.327 175.958 176.117 0.279 0.000 1.005 300 I CA -0.604 60.833 61.300 0.228 0.000 1.113 300 I CB 1.669 39.691 38.000 0.036 0.000 1.289 300 I HN 0.235 nan 8.210 nan 0.000 0.436 301 H N 2.822 121.920 119.070 0.047 0.000 2.977 301 H HA 0.795 5.346 4.556 -0.008 0.000 0.350 301 H C -0.707 174.645 175.328 0.040 0.000 1.238 301 H CA -0.726 55.335 56.048 0.021 0.000 1.124 301 H CB 1.875 31.599 29.762 -0.063 0.000 1.866 301 H HN 0.620 nan 8.280 nan 0.000 0.550 302 A N 1.065 123.978 122.820 0.155 0.000 2.294 302 A HA 0.755 5.071 4.320 -0.007 0.000 0.330 302 A C -0.547 177.084 177.584 0.078 0.000 1.133 302 A CA -0.549 51.524 52.037 0.061 0.000 0.836 302 A CB 0.694 19.718 19.000 0.040 0.000 1.190 302 A HN 0.653 nan 8.150 nan 0.000 0.492 303 M N 2.263 121.878 119.600 0.025 0.000 3.572 303 M HA 0.056 4.532 4.480 -0.007 0.000 0.379 303 M C -1.593 174.711 176.300 0.007 0.000 1.514 303 M CA -0.324 55.004 55.300 0.047 0.000 0.671 303 M CB 0.547 33.206 32.600 0.097 0.000 3.041 303 M HN 0.835 nan 8.290 nan 0.000 0.465 304 D N 3.268 123.660 120.400 -0.014 0.000 2.581 304 D HA 0.124 4.760 4.640 -0.007 0.000 0.238 304 D C -0.276 176.025 176.300 0.000 0.000 1.145 304 D CA 0.938 54.920 54.000 -0.029 0.000 0.866 304 D CB 1.207 41.989 40.800 -0.030 0.000 1.151 304 D HN 0.457 nan 8.370 nan 0.000 0.500 305 I N 4.639 125.207 120.570 -0.002 0.000 2.404 305 I HA 0.215 4.381 4.170 -0.007 0.000 0.293 305 I C -2.094 174.032 176.117 0.014 0.000 0.992 305 I CA -2.104 59.209 61.300 0.022 0.000 1.149 305 I CB 2.131 40.155 38.000 0.041 0.000 1.315 305 I HN 0.079 nan 8.210 nan 0.000 0.446 306 P HA 0.262 nan 4.420 nan 0.000 0.277 306 P C -2.686 174.621 177.300 0.013 0.000 1.240 306 P CA -1.930 61.178 63.100 0.012 0.000 0.798 306 P CB 0.108 31.816 31.700 0.013 0.000 0.979 307 P HA 0.089 nan 4.420 nan 0.000 0.269 307 P C -1.566 175.737 177.300 0.006 0.000 1.209 307 P CA -1.157 61.946 63.100 0.005 0.000 0.776 307 P CB -0.377 31.324 31.700 0.002 0.000 0.876 308 P HA -0.139 nan 4.420 nan 0.000 0.215 308 P C 1.193 178.498 177.300 0.008 0.000 1.157 308 P CA 1.759 64.861 63.100 0.003 0.000 0.859 308 P CB -0.591 31.108 31.700 -0.002 0.000 0.786 309 T N -0.775 113.790 114.554 0.017 0.000 2.674 309 T HA 0.015 4.360 4.350 -0.007 0.000 0.265 309 T C 1.534 176.254 174.700 0.032 0.000 1.039 309 T CA 1.257 63.375 62.100 0.030 0.000 1.150 309 T CB -1.280 67.617 68.868 0.049 0.000 0.864 309 T HN 0.234 nan 8.240 nan 0.000 0.427 310 G N 2.512 111.329 108.800 0.029 0.000 2.616 310 G HA2 0.477 4.432 3.960 -0.007 0.000 0.268 310 G HA3 0.477 4.432 3.960 -0.007 0.000 0.268 310 G C -2.891 172.016 174.900 0.012 0.000 1.213 310 G CA -1.474 43.638 45.100 0.021 0.000 0.926 310 G HN 0.171 nan 8.290 nan 0.000 0.523 311 P HA 0.327 nan 4.420 nan 0.000 0.282 311 P C -0.354 176.947 177.300 0.001 0.000 1.274 311 P CA 0.120 63.212 63.100 -0.013 0.000 0.770 311 P CB 1.508 33.192 31.700 -0.027 0.000 0.867 312 T N 2.330 116.882 114.554 -0.003 0.000 2.843 312 T HA 0.529 4.874 4.350 -0.007 0.000 0.302 312 T C -1.540 173.183 174.700 0.038 0.000 1.232 312 T CA -0.577 61.552 62.100 0.050 0.000 1.009 312 T CB 0.469 69.389 68.868 0.087 0.000 1.254 312 T HN 0.089 nan 8.240 nan 0.000 0.504 313 W N 1.286 122.603 121.300 0.028 0.000 2.332 313 W HA 0.705 5.360 4.660 -0.007 0.000 0.351 313 W C 0.035 176.558 176.519 0.008 0.000 1.195 313 W CA -0.381 56.981 57.345 0.030 0.000 1.334 313 W CB 1.074 30.557 29.460 0.038 0.000 1.206 313 W HN 0.771 nan 8.180 nan 0.000 0.637 314 A N 2.470 125.473 122.820 0.305 0.000 2.499 314 A HA 0.555 4.871 4.320 -0.007 0.000 0.280 314 A C -1.451 176.174 177.584 0.068 0.000 1.135 314 A CA -0.718 51.410 52.037 0.151 0.000 0.744 314 A CB 0.094 19.184 19.000 0.150 0.000 1.213 314 A HN 0.600 nan 8.150 nan 0.000 0.434 315 L N 3.610 124.778 121.223 -0.092 0.000 2.312 315 L HA 0.492 4.827 4.340 -0.007 0.000 0.287 315 L C 1.079 177.913 176.870 -0.059 0.000 1.091 315 L CA -0.157 54.536 54.840 -0.245 0.000 0.846 315 L CB 0.668 42.275 42.059 -0.753 0.000 1.219 315 L HN 0.802 nan 8.230 nan 0.000 0.439 316 G N 1.162 109.987 108.800 0.042 0.000 2.736 316 G HA2 0.487 4.443 3.960 -0.007 0.000 0.229 316 G HA3 0.487 4.443 3.960 -0.007 0.000 0.229 316 G C 0.969 175.938 174.900 0.115 0.000 1.380 316 G CA 0.162 45.310 45.100 0.081 0.000 1.040 316 G HN 0.579 nan 8.290 nan 0.000 0.568 317 A N -0.786 122.122 122.820 0.145 0.000 1.894 317 A HA -0.186 4.130 4.320 -0.007 0.000 0.220 317 A C 2.459 180.126 177.584 0.138 0.000 1.237 317 A CA 3.409 55.557 52.037 0.185 0.000 0.660 317 A CB -1.645 17.430 19.000 0.124 0.000 0.835 317 A HN 0.676 nan 8.150 nan 0.000 0.461 318 T N -1.206 113.422 114.554 0.124 0.000 2.721 318 T HA -0.234 4.111 4.350 -0.007 0.000 0.268 318 T C 1.584 176.345 174.700 0.102 0.000 1.038 318 T CA 1.804 63.974 62.100 0.117 0.000 1.145 318 T CB -0.449 68.509 68.868 0.149 0.000 0.858 318 T HN 0.483 nan 8.240 nan 0.000 0.459 319 F N 1.385 121.312 119.950 -0.039 0.000 2.074 319 F HA 0.093 4.616 4.527 -0.008 0.000 0.293 319 F C 2.055 177.838 175.800 -0.028 0.000 1.116 319 F CA 0.760 58.714 58.000 -0.076 0.000 1.212 319 F CB -0.354 38.519 39.000 -0.212 0.000 0.998 319 F HN 0.019 nan 8.300 nan 0.000 0.471 320 I N 0.267 120.905 120.570 0.113 0.000 2.236 320 I HA -0.379 3.787 4.170 -0.007 0.000 0.249 320 I C 2.561 178.630 176.117 -0.080 0.000 1.102 320 I CA 1.390 62.679 61.300 -0.018 0.000 1.365 320 I CB -0.660 37.202 38.000 -0.230 0.000 1.051 320 I HN 0.141 nan 8.210 nan 0.000 0.420 321 R N 0.829 121.294 120.500 -0.059 0.000 2.113 321 R HA -0.268 4.068 4.340 -0.007 0.000 0.244 321 R C 2.319 178.530 176.300 -0.147 0.000 1.142 321 R CA 2.066 58.122 56.100 -0.073 0.000 0.953 321 R CB -0.201 30.085 30.300 -0.023 0.000 0.860 321 R HN 0.181 nan 8.270 nan 0.000 0.438 322 K N -0.863 119.347 120.400 -0.317 0.000 2.186 322 K HA 0.024 4.339 4.320 -0.007 0.000 0.202 322 K C -0.457 175.586 176.600 -0.927 0.000 1.052 322 K CA 0.796 56.701 56.287 -0.637 0.000 0.965 322 K CB 0.421 32.413 32.500 -0.846 0.000 0.746 322 K HN -0.086 nan 8.250 nan 0.000 0.457 323 F N 0.388 120.187 119.950 -0.252 0.000 2.499 323 F HA 0.234 4.756 4.527 -0.007 0.000 0.333 323 F C -0.765 175.089 175.800 0.090 0.000 1.138 323 F CA -1.410 56.524 58.000 -0.111 0.000 0.945 323 F CB 0.836 39.677 39.000 -0.265 0.000 1.181 323 F HN -0.155 nan 8.300 nan 0.000 0.435 324 Y N 3.002 123.448 120.300 0.244 0.000 2.650 324 Y HA 0.288 4.834 4.550 -0.007 0.000 0.331 324 Y C 0.125 176.184 175.900 0.265 0.000 1.165 324 Y CA 0.360 58.605 58.100 0.242 0.000 1.473 324 Y CB 0.301 38.895 38.460 0.223 0.000 1.224 324 Y HN 0.581 nan 8.280 nan 0.000 0.533 325 T N 6.906 121.377 114.554 -0.138 0.000 2.829 325 T HA 0.254 4.600 4.350 -0.007 0.000 0.280 325 T C -1.081 173.363 174.700 -0.427 0.000 0.999 325 T CA -0.891 61.066 62.100 -0.238 0.000 0.983 325 T CB 1.281 69.923 68.868 -0.377 0.000 0.968 325 T HN 0.641 nan 8.240 nan 0.000 0.446 326 E N 2.170 122.045 120.200 -0.541 0.000 2.145 326 E HA 0.437 4.783 4.350 -0.007 0.000 0.270 326 E C -1.352 174.798 176.600 -0.751 0.000 0.906 326 E CA -0.669 55.396 56.400 -0.559 0.000 0.761 326 E CB 0.669 29.933 29.700 -0.727 0.000 1.116 326 E HN 0.407 nan 8.360 nan 0.000 0.408 327 F N 2.959 122.388 119.950 -0.870 0.000 2.404 327 F HA 0.235 4.757 4.527 -0.007 0.000 0.354 327 F C 0.194 175.671 175.800 -0.538 0.000 1.122 327 F CA -0.776 56.598 58.000 -1.043 0.000 1.080 327 F CB 1.201 39.010 39.000 -1.983 0.000 1.131 327 F HN 0.348 nan 8.300 nan 0.000 0.471 328 D N 2.997 123.413 120.400 0.026 0.000 2.441 328 D HA 0.276 4.912 4.640 -0.007 0.000 0.231 328 D C 1.035 177.537 176.300 0.337 0.000 1.073 328 D CA -0.347 53.736 54.000 0.137 0.000 0.850 328 D CB 0.866 41.671 40.800 0.010 0.000 1.062 328 D HN 0.283 nan 8.370 nan 0.000 0.524 329 R N 2.663 123.390 120.500 0.378 0.000 2.090 329 R HA -0.049 4.287 4.340 -0.007 0.000 0.228 329 R C 1.688 178.109 176.300 0.202 0.000 1.110 329 R CA 0.605 56.913 56.100 0.346 0.000 0.973 329 R CB -0.167 30.410 30.300 0.463 0.000 0.869 329 R HN 0.340 nan 8.270 nan 0.000 0.440 330 R N 1.408 121.996 120.500 0.147 0.000 2.120 330 R HA -0.053 4.283 4.340 -0.007 0.000 0.234 330 R C 0.725 177.051 176.300 0.045 0.000 1.123 330 R CA 1.644 57.790 56.100 0.076 0.000 0.975 330 R CB -0.197 30.129 30.300 0.043 0.000 0.866 330 R HN 0.166 nan 8.270 nan 0.000 0.446 331 N N 0.210 118.934 118.700 0.040 0.000 2.159 331 N HA 0.072 4.808 4.740 -0.007 0.000 0.217 331 N C -0.826 174.704 175.510 0.034 0.000 1.223 331 N CA 0.017 53.070 53.050 0.005 0.000 0.896 331 N CB 0.172 38.620 38.487 -0.066 0.000 1.064 331 N HN 0.198 nan 8.380 nan 0.000 0.518 332 N N 2.052 120.812 118.700 0.101 0.000 2.642 332 N HA -0.204 4.532 4.740 -0.007 0.000 0.269 332 N C -0.404 175.180 175.510 0.123 0.000 1.073 332 N CA 0.766 53.898 53.050 0.137 0.000 0.748 332 N CB -0.480 38.043 38.487 0.061 0.000 0.894 332 N HN 0.586 nan 8.380 nan 0.000 0.548 333 R N -0.590 120.006 120.500 0.160 0.000 2.846 333 R HA 0.817 5.153 4.340 -0.007 0.000 0.263 333 R C -1.081 175.255 176.300 0.060 0.000 1.080 333 R CA -0.855 55.300 56.100 0.092 0.000 0.961 333 R CB 1.332 31.651 30.300 0.031 0.000 1.231 333 R HN 0.050 nan 8.270 nan 0.000 0.465 334 I N 0.046 120.526 120.570 -0.149 0.000 2.619 334 I HA 0.519 4.685 4.170 -0.007 0.000 0.292 334 I C -0.306 175.377 176.117 -0.722 0.000 1.100 334 I CA -0.858 60.090 61.300 -0.587 0.000 1.043 334 I CB 2.558 40.041 38.000 -0.863 0.000 1.239 334 I HN 0.873 nan 8.210 nan 0.000 0.420 335 G N 4.435 112.660 108.800 -0.959 0.000 2.453 335 G HA2 0.856 4.812 3.960 -0.007 0.000 0.323 335 G HA3 0.856 4.812 3.960 -0.007 0.000 0.323 335 G C -1.433 172.986 174.900 -0.803 0.000 1.198 335 G CA -0.393 43.986 45.100 -1.201 0.000 0.959 335 G HN 0.352 nan 8.290 nan 0.000 0.482 336 F N -0.307 119.630 119.950 -0.022 0.000 2.601 336 F HA 0.809 5.332 4.527 -0.007 0.000 0.309 336 F C 0.242 176.032 175.800 -0.017 0.000 1.089 336 F CA -1.041 56.989 58.000 0.051 0.000 0.940 336 F CB 2.320 41.236 39.000 -0.140 0.000 1.273 336 F HN 0.766 nan 8.300 nan 0.000 0.450 337 A N 1.312 124.212 122.820 0.135 0.000 2.594 337 A HA 0.768 5.084 4.320 -0.007 0.000 0.291 337 A C -1.919 175.828 177.584 0.272 0.000 1.105 337 A CA -0.893 51.080 52.037 -0.106 0.000 0.694 337 A CB 1.576 20.103 19.000 -0.788 0.000 1.291 337 A HN 0.821 nan 8.150 nan 0.000 0.410 338 L N 1.603 122.947 121.223 0.200 0.000 2.462 338 L HA 0.512 4.847 4.340 -0.007 0.000 0.272 338 L C 0.822 177.764 176.870 0.120 0.000 1.166 338 L CA 0.639 55.577 54.840 0.163 0.000 0.880 338 L CB 0.587 42.700 42.059 0.091 0.000 1.142 338 L HN 0.946 nan 8.230 nan 0.000 0.473 339 A N 6.068 128.945 122.820 0.095 0.000 2.407 339 A HA 0.679 4.994 4.320 -0.007 0.000 0.248 339 A C 0.070 177.726 177.584 0.120 0.000 1.082 339 A CA -0.058 52.100 52.037 0.202 0.000 0.785 339 A CB 0.301 19.416 19.000 0.192 0.000 1.020 339 A HN 0.924 nan 8.150 nan 0.000 0.489 340 R N 0.000 120.585 120.500 0.142 0.000 2.786 340 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 340 R CA 0.000 56.149 56.100 0.081 0.000 0.921 340 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 340 R HN 0.000 nan 8.270 nan 0.000 0.535