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 1cte_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPESFDAREQ WSNcPTIAQI RDQGScGSCW AFGAVEAMSD RIcIHTNGRV DATA SEQUENCE NVEVSAEDLL TccGIQcGDG cNGGYPSGAW NFWTRKGLVS GGVYNSHIGc DATA SEQUENCE LPYTIPPcEH HVNGARPPcT GEGDTPKcNK McEAGYSTSY KEDKHYGYTS DATA SEQUENCE YSVSDSEKEI MAEIYKNGPV EGAFTVFSDF LTYKSGVYKH EAGDVMGGHA DATA SEQUENCE IRILGWGIEN GVPYWLVANS WNADWGDNGF FKILRGENHC GIESEIVAGI DATA SEQUENCE PRT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.871 176.870 0.002 0.000 1.165 1 L CA 0.000 54.730 54.840 -0.184 0.000 0.813 1 L CB 0.000 41.947 42.059 -0.187 0.000 0.961 2 P HA 0.196 nan 4.420 nan 0.000 0.268 2 P C 0.270 177.746 177.300 0.294 0.000 1.208 2 P CA -0.204 62.998 63.100 0.168 0.000 0.777 2 P CB 0.865 32.679 31.700 0.189 0.000 0.875 3 E N 0.406 120.712 120.200 0.176 0.000 2.171 3 E HA -0.112 4.238 4.350 0.000 0.000 0.197 3 E C 0.576 177.325 176.600 0.248 0.000 0.997 3 E CA 1.349 57.852 56.400 0.172 0.000 0.810 3 E CB -0.229 29.512 29.700 0.068 0.000 0.738 3 E HN 0.638 nan 8.360 nan 0.000 0.467 4 S N -1.098 114.653 115.700 0.084 0.000 2.556 4 S HA 0.656 5.126 4.470 0.000 0.000 0.271 4 S C -1.157 173.192 174.600 -0.419 0.000 1.135 4 S CA -1.126 56.928 58.200 -0.242 0.000 0.858 4 S CB 1.592 64.703 63.200 -0.147 0.000 1.114 4 S HN 0.143 nan 8.310 nan 0.000 0.468 5 F N 1.296 120.602 119.950 -1.073 0.000 2.604 5 F HA 0.583 5.111 4.527 0.000 0.000 0.316 5 F C -2.094 173.344 175.800 -0.603 0.000 1.136 5 F CA -0.360 57.112 58.000 -0.879 0.000 0.989 5 F CB 1.684 39.917 39.000 -1.278 0.000 1.258 5 F HN 0.728 nan 8.300 nan 0.000 0.451 6 D N 4.350 124.130 120.400 -1.033 0.000 2.492 6 D HA 0.483 5.123 4.640 0.000 0.000 0.248 6 D C 0.481 176.219 176.300 -0.936 0.000 1.101 6 D CA 0.091 53.671 54.000 -0.700 0.000 0.840 6 D CB 2.301 42.858 40.800 -0.405 0.000 1.209 6 D HN 0.744 nan 8.370 nan 0.000 0.524 7 A N 4.502 127.051 122.820 -0.452 0.000 2.019 7 A HA -0.146 4.174 4.320 0.000 0.000 0.219 7 A C 1.986 179.595 177.584 0.042 0.000 1.164 7 A CA 1.086 53.111 52.037 -0.020 0.000 0.644 7 A CB -0.105 19.166 19.000 0.450 0.000 0.805 7 A HN 0.632 nan 8.150 nan 0.000 0.449 8 R N -0.317 120.151 120.500 -0.053 0.000 2.075 8 R HA -0.099 4.241 4.340 0.000 0.000 0.232 8 R C 1.906 178.149 176.300 -0.095 0.000 1.126 8 R CA 1.568 57.655 56.100 -0.022 0.000 0.963 8 R CB -0.248 30.026 30.300 -0.044 0.000 0.858 8 R HN 0.645 nan 8.270 nan 0.000 0.435 9 E N -0.072 119.994 120.200 -0.224 0.000 2.285 9 E HA -0.188 4.162 4.350 0.000 0.000 0.194 9 E C 1.828 178.243 176.600 -0.308 0.000 0.997 9 E CA 0.697 56.952 56.400 -0.243 0.000 0.845 9 E CB 0.202 29.732 29.700 -0.282 0.000 0.782 9 E HN 0.191 nan 8.360 nan 0.000 0.491 10 Q N -0.426 119.097 119.800 -0.461 0.000 2.259 10 Q HA -0.040 4.300 4.340 0.000 0.000 0.201 10 Q C 0.136 175.767 176.000 -0.615 0.000 0.938 10 Q CA 0.687 56.067 55.803 -0.704 0.000 0.872 10 Q CB 0.510 28.520 28.738 -1.214 0.000 0.971 10 Q HN 0.189 nan 8.270 nan 0.000 0.494 11 W N 1.597 122.854 121.300 -0.072 0.000 1.817 11 W HA 0.324 4.984 4.660 0.001 0.000 0.289 11 W C 0.731 177.235 176.519 -0.024 0.000 0.841 11 W CA 0.127 57.458 57.345 -0.022 0.000 2.216 11 W CB 0.171 29.641 29.460 0.016 0.000 2.396 11 W HN 0.322 nan 8.180 nan 0.000 0.421 12 S N -0.426 115.331 115.700 0.095 0.000 2.423 12 S HA -0.284 4.186 4.470 0.000 0.000 0.231 12 S C 1.449 176.090 174.600 0.069 0.000 1.014 12 S CA 1.625 59.858 58.200 0.055 0.000 0.965 12 S CB -0.577 62.623 63.200 -0.001 0.000 0.785 12 S HN 0.547 nan 8.310 nan 0.000 0.495 13 N N 0.156 118.906 118.700 0.084 0.000 2.430 13 N HA -0.068 4.672 4.740 0.000 0.000 0.186 13 N C -0.103 175.456 175.510 0.080 0.000 1.032 13 N CA 0.926 54.022 53.050 0.077 0.000 0.893 13 N CB -0.608 37.928 38.487 0.082 0.000 0.957 13 N HN 0.325 nan 8.380 nan 0.000 0.442 14 c N 1.547 120.211 118.600 0.106 0.000 2.225 14 c HA 0.368 4.938 4.570 0.000 0.000 0.323 14 c C -1.207 172.925 174.090 0.071 0.000 1.164 14 c CA -1.212 55.166 56.329 0.081 0.000 1.565 14 c CB 1.087 43.648 42.510 0.085 0.000 2.124 14 c HN 0.413 nan 8.230 nan 0.000 0.461 15 P HA -0.015 nan 4.420 nan 0.000 0.245 15 P C 1.496 178.826 177.300 0.049 0.000 1.199 15 P CA 0.968 64.100 63.100 0.053 0.000 0.807 15 P CB -0.081 31.645 31.700 0.043 0.000 1.002 16 T N -0.796 113.774 114.554 0.027 0.000 2.737 16 T HA -0.195 4.155 4.350 0.000 0.000 0.269 16 T C 1.932 176.656 174.700 0.041 0.000 1.040 16 T CA 1.114 63.220 62.100 0.011 0.000 1.142 16 T CB -1.482 67.366 68.868 -0.033 0.000 0.861 16 T HN 0.020 nan 8.240 nan 0.000 0.456 17 I N 2.134 122.744 120.570 0.066 0.000 2.185 17 I HA -0.234 3.936 4.170 0.000 0.000 0.246 17 I C 3.018 179.239 176.117 0.175 0.000 1.088 17 I CA 1.774 63.143 61.300 0.114 0.000 1.347 17 I CB -0.720 37.364 38.000 0.141 0.000 1.041 17 I HN 0.408 nan 8.210 nan 0.000 0.415 18 A N -0.160 122.760 122.820 0.166 0.000 2.251 18 A HA -0.028 4.292 4.320 0.000 0.000 0.209 18 A C 1.229 178.961 177.584 0.247 0.000 1.187 18 A CA -0.061 52.126 52.037 0.251 0.000 0.823 18 A CB -0.352 18.741 19.000 0.155 0.000 0.846 18 A HN 0.513 nan 8.150 nan 0.000 0.486 19 Q N 0.767 120.645 119.800 0.129 0.000 2.288 19 Q HA 0.394 4.734 4.340 0.000 0.000 0.254 19 Q C -1.149 174.840 176.000 -0.018 0.000 0.932 19 Q CA -0.325 55.515 55.803 0.062 0.000 0.902 19 Q CB 0.531 29.287 28.738 0.030 0.000 1.203 19 Q HN 0.242 nan 8.270 nan 0.000 0.415 20 I N 4.959 125.498 120.570 -0.051 0.000 2.354 20 I HA 0.370 4.540 4.170 0.000 0.000 0.292 20 I C 0.382 176.469 176.117 -0.050 0.000 0.989 20 I CA -0.363 60.856 61.300 -0.135 0.000 1.188 20 I CB 1.223 39.114 38.000 -0.181 0.000 1.342 20 I HN 0.779 nan 8.210 nan 0.000 0.457 21 R N 3.573 124.046 120.500 -0.045 0.000 2.719 21 R HA 0.553 4.893 4.340 0.000 0.000 0.233 21 R C -0.833 175.404 176.300 -0.105 0.000 1.257 21 R CA -0.869 55.223 56.100 -0.014 0.000 1.109 21 R CB 1.201 31.567 30.300 0.110 0.000 1.447 21 R HN 0.404 nan 8.270 nan 0.000 0.537 22 D N 0.753 121.065 120.400 -0.147 0.000 2.542 22 D HA 0.032 4.672 4.640 0.000 0.000 0.252 22 D C 0.454 176.489 176.300 -0.442 0.000 1.222 22 D CA -0.366 53.519 54.000 -0.192 0.000 0.895 22 D CB 1.611 42.413 40.800 0.003 0.000 1.207 22 D HN 0.590 nan 8.370 nan 0.000 0.558 23 Q N 2.789 122.106 119.800 -0.806 0.000 2.436 23 Q HA 0.164 4.504 4.340 0.000 0.000 0.209 23 Q C 1.068 177.031 176.000 -0.062 0.000 0.965 23 Q CA 0.599 55.867 55.803 -0.892 0.000 0.910 23 Q CB 0.042 28.192 28.738 -0.981 0.000 0.980 23 Q HN 0.567 nan 8.270 nan 0.000 0.491 24 G N 1.198 110.018 108.800 0.032 0.000 2.598 24 G HA2 -0.291 3.670 3.960 0.000 0.000 0.244 24 G HA3 -0.291 3.670 3.960 0.000 0.000 0.244 24 G C -0.312 174.566 174.900 -0.036 0.000 1.302 24 G CA -0.070 45.024 45.100 -0.009 0.000 0.903 24 G HN 0.362 nan 8.290 nan 0.000 0.575 25 S N -0.100 115.534 115.700 -0.110 0.000 4.069 25 S HA 0.436 4.906 4.470 0.000 0.000 0.192 25 S C -0.008 174.562 174.600 -0.050 0.000 1.441 25 S CA 0.555 58.690 58.200 -0.108 0.000 0.994 25 S CB -0.352 62.765 63.200 -0.139 0.000 1.456 25 S HN 1.504 nan 8.310 nan 0.000 0.458 26 c N 1.286 119.883 118.600 -0.005 0.000 2.817 26 c HA 0.601 5.171 4.570 0.000 0.000 0.385 26 c C 0.714 174.824 174.090 0.035 0.000 1.050 26 c CA -0.734 55.612 56.329 0.029 0.000 1.245 26 c CB 0.040 42.596 42.510 0.078 0.000 1.706 26 c HN 0.651 nan 8.230 nan 0.000 0.488 27 G N 4.449 113.275 108.800 0.043 0.000 2.852 27 G HA2 0.375 4.335 3.960 0.000 0.000 0.280 27 G HA3 0.375 4.335 3.960 0.000 0.000 0.280 27 G C 0.690 175.656 174.900 0.110 0.000 0.731 27 G CA 0.470 45.602 45.100 0.054 0.000 2.037 27 G HN 1.379 nan 8.290 nan 0.000 0.560 28 S N -0.542 115.165 115.700 0.011 0.000 2.843 28 S HA 0.046 4.516 4.470 0.000 0.000 0.249 28 S C 1.767 176.234 174.600 -0.221 0.000 1.047 28 S CA -0.206 57.863 58.200 -0.217 0.000 1.042 28 S CB -0.420 62.699 63.200 -0.136 0.000 0.936 28 S HN 0.456 nan 8.310 nan 0.000 0.531 29 C N 2.272 121.554 119.300 -0.031 0.000 2.369 29 C HA -0.203 4.257 4.460 0.000 0.000 0.273 29 C C 2.833 177.860 174.990 0.061 0.000 1.172 29 C CA 1.543 60.577 59.018 0.027 0.000 1.791 29 C CB -1.814 25.980 27.740 0.091 0.000 2.086 29 C HN 0.966 nan 8.230 nan 0.000 0.459 30 W N 2.167 123.500 121.300 0.054 0.000 2.338 30 W HA -0.078 4.582 4.660 0.000 0.000 0.304 30 W C 2.281 178.799 176.519 -0.001 0.000 1.212 30 W CA 1.325 58.686 57.345 0.026 0.000 1.264 30 W CB -1.537 27.910 29.460 -0.021 0.000 1.142 30 W HN 0.378 nan 8.180 nan 0.000 0.512 31 A N 0.925 123.238 122.820 -0.846 0.000 1.898 31 A HA -0.083 4.237 4.320 0.000 0.000 0.216 31 A C 1.903 179.110 177.584 -0.629 0.000 1.181 31 A CA 1.554 53.026 52.037 -0.943 0.000 0.620 31 A CB -1.347 16.814 19.000 -1.398 0.000 0.819 31 A HN 0.213 nan 8.150 nan 0.000 0.442 32 F N 0.318 120.003 119.950 -0.441 0.000 2.084 32 F HA 0.007 4.534 4.527 0.000 0.000 0.296 32 F C 2.711 178.365 175.800 -0.244 0.000 1.111 32 F CA 1.306 59.101 58.000 -0.342 0.000 1.224 32 F CB -0.997 37.813 39.000 -0.317 0.000 0.991 32 F HN 0.271 nan 8.300 nan 0.000 0.471 33 G N -0.709 108.088 108.800 -0.006 0.000 2.462 33 G HA2 -0.170 3.790 3.960 0.000 0.000 0.220 33 G HA3 -0.170 3.790 3.960 0.000 0.000 0.220 33 G C 1.785 176.686 174.900 0.002 0.000 1.121 33 G CA 0.915 46.027 45.100 0.020 0.000 0.758 33 G HN 0.481 nan 8.290 nan 0.000 0.559 34 A N 0.601 123.357 122.820 -0.107 0.000 1.832 34 A HA 0.112 4.432 4.320 0.000 0.000 0.214 34 A C 2.687 179.879 177.584 -0.655 0.000 1.204 34 A CA 2.346 54.153 52.037 -0.383 0.000 0.606 34 A CB -0.948 17.749 19.000 -0.504 0.000 0.849 34 A HN 0.857 nan 8.150 nan 0.000 0.445 35 V N -1.474 118.078 119.914 -0.603 0.000 2.626 35 V HA -0.187 3.933 4.120 0.000 0.000 0.252 35 V C 1.810 177.619 176.094 -0.475 0.000 1.067 35 V CA 2.279 64.204 62.300 -0.625 0.000 1.081 35 V CB -1.101 30.353 31.823 -0.616 0.000 0.686 35 V HN 0.610 nan 8.190 nan 0.000 0.468 36 E N 1.793 121.782 120.200 -0.351 0.000 2.051 36 E HA -0.121 4.229 4.350 0.000 0.000 0.192 36 E C 2.394 178.885 176.600 -0.180 0.000 0.991 36 E CA 1.599 57.870 56.400 -0.214 0.000 0.799 36 E CB -0.463 29.167 29.700 -0.116 0.000 0.748 36 E HN 0.710 nan 8.360 nan 0.000 0.449 37 A N 0.847 123.573 122.820 -0.157 0.000 1.968 37 A HA -0.127 4.193 4.320 0.000 0.000 0.217 37 A C 2.143 179.627 177.584 -0.167 0.000 1.169 37 A CA 1.123 53.134 52.037 -0.045 0.000 0.638 37 A CB -0.408 18.709 19.000 0.195 0.000 0.812 37 A HN 0.119 nan 8.150 nan 0.000 0.446 38 M N -0.317 118.961 119.600 -0.536 0.000 2.117 38 M HA -0.126 4.354 4.480 0.000 0.000 0.262 38 M C 2.397 178.464 176.300 -0.387 0.000 1.065 38 M CA 1.675 56.544 55.300 -0.719 0.000 1.114 38 M CB -0.447 31.325 32.600 -1.379 0.000 1.361 38 M HN 0.366 nan 8.290 nan 0.000 0.408 39 S N 0.792 116.285 115.700 -0.345 0.000 2.351 39 S HA -0.180 4.290 4.470 0.000 0.000 0.220 39 S C 1.461 175.974 174.600 -0.144 0.000 1.035 39 S CA 1.725 59.786 58.200 -0.232 0.000 1.031 39 S CB -0.659 62.416 63.200 -0.208 0.000 0.928 39 S HN 0.440 nan 8.310 nan 0.000 0.433 40 D N 1.004 121.334 120.400 -0.116 0.000 2.157 40 D HA -0.157 4.483 4.640 0.000 0.000 0.191 40 D C 2.091 178.323 176.300 -0.113 0.000 1.004 40 D CA 1.350 55.299 54.000 -0.085 0.000 0.854 40 D CB -0.330 40.441 40.800 -0.048 0.000 0.936 40 D HN 0.327 nan 8.370 nan 0.000 0.446 41 R N -0.158 120.288 120.500 -0.090 0.000 2.090 41 R HA 0.093 4.433 4.340 0.000 0.000 0.228 41 R C 2.625 178.941 176.300 0.026 0.000 1.110 41 R CA 0.326 56.398 56.100 -0.047 0.000 0.973 41 R CB -0.145 30.189 30.300 0.055 0.000 0.869 41 R HN 0.230 nan 8.270 nan 0.000 0.440 42 I N -0.000 120.595 120.570 0.043 0.000 2.118 42 I HA -0.436 3.734 4.170 0.000 0.000 0.241 42 I C 2.690 178.845 176.117 0.063 0.000 1.070 42 I CA 1.194 62.551 61.300 0.094 0.000 1.327 42 I CB -0.520 37.501 38.000 0.033 0.000 1.034 42 I HN 0.337 nan 8.210 nan 0.000 0.405 43 c N 1.275 119.870 118.600 -0.008 0.000 2.429 43 c HA -0.151 4.420 4.570 0.000 0.000 0.277 43 c C 2.775 176.843 174.090 -0.038 0.000 1.262 43 c CA 0.861 57.182 56.329 -0.014 0.000 1.733 43 c CB -0.900 41.595 42.510 -0.026 0.000 2.010 43 c HN 0.391 nan 8.230 nan 0.000 0.483 44 I N -0.292 120.197 120.570 -0.135 0.000 2.202 44 I HA -0.163 4.007 4.170 0.000 0.000 0.242 44 I C 2.518 178.584 176.117 -0.084 0.000 1.091 44 I CA 1.952 63.078 61.300 -0.290 0.000 1.368 44 I CB -0.739 36.825 38.000 -0.727 0.000 1.058 44 I HN 0.448 nan 8.210 nan 0.000 0.410 45 H N 1.191 120.203 119.070 -0.097 0.000 2.387 45 H HA -0.170 4.386 4.556 0.000 0.000 0.299 45 H C 2.057 177.388 175.328 0.004 0.000 1.099 45 H CA 2.093 58.131 56.048 -0.017 0.000 1.315 45 H CB -0.150 29.630 29.762 0.029 0.000 1.380 45 H HN 0.362 nan 8.280 nan 0.000 0.513 46 T N -3.085 111.472 114.554 0.006 0.000 3.188 46 T HA 0.106 4.456 4.350 0.000 0.000 0.250 46 T C 0.528 175.217 174.700 -0.018 0.000 1.077 46 T CA 0.313 62.385 62.100 -0.046 0.000 0.967 46 T CB -0.494 68.386 68.868 0.020 0.000 1.006 46 T HN 0.523 nan 8.240 nan 0.000 0.552 47 N N 0.661 119.362 118.700 0.002 0.000 2.713 47 N HA -0.205 4.535 4.740 0.000 0.000 0.251 47 N C 1.076 176.616 175.510 0.050 0.000 1.117 47 N CA 1.225 54.300 53.050 0.041 0.000 0.770 47 N CB -1.450 37.057 38.487 0.033 0.000 1.137 47 N HN 0.848 nan 8.380 nan 0.000 0.566 48 G N -1.642 107.180 108.800 0.038 0.000 2.238 48 G HA2 -0.318 3.642 3.960 0.000 0.000 0.217 48 G HA3 -0.318 3.642 3.960 0.000 0.000 0.217 48 G C 1.085 176.006 174.900 0.036 0.000 0.996 48 G CA 0.278 45.404 45.100 0.042 0.000 0.632 48 G HN 0.209 nan 8.290 nan 0.000 0.503 49 R N 0.420 120.939 120.500 0.031 0.000 2.113 49 R HA -0.057 4.283 4.340 0.000 0.000 0.244 49 R C 1.386 177.710 176.300 0.040 0.000 1.142 49 R CA 1.685 57.803 56.100 0.031 0.000 0.953 49 R CB -1.250 29.064 30.300 0.023 0.000 0.860 49 R HN 0.600 nan 8.270 nan 0.000 0.438 50 V N 2.371 122.314 119.914 0.048 0.000 2.364 50 V HA 0.216 4.336 4.120 0.000 0.000 0.272 50 V C -0.133 175.983 176.094 0.035 0.000 1.036 50 V CA -0.889 61.447 62.300 0.061 0.000 0.880 50 V CB 1.225 33.107 31.823 0.098 0.000 0.991 50 V HN 0.160 nan 8.190 nan 0.000 0.460 51 N N 4.777 123.493 118.700 0.028 0.000 2.664 51 N HA 0.493 5.233 4.740 0.000 0.000 0.257 51 N C -0.955 174.548 175.510 -0.013 0.000 1.108 51 N CA -0.310 52.742 53.050 0.004 0.000 0.822 51 N CB 1.518 40.015 38.487 0.017 0.000 1.199 51 N HN 0.539 nan 8.380 nan 0.000 0.529 52 V N -0.507 119.365 119.914 -0.069 0.000 3.046 52 V HA 0.643 4.763 4.120 0.000 0.000 0.316 52 V C 0.164 176.174 176.094 -0.139 0.000 1.104 52 V CA -1.025 61.211 62.300 -0.106 0.000 1.006 52 V CB 1.935 33.627 31.823 -0.218 0.000 1.058 52 V HN 0.392 nan 8.190 nan 0.000 0.440 53 E N 1.177 121.303 120.200 -0.124 0.000 2.046 53 E HA 0.469 4.819 4.350 0.000 0.000 0.279 53 E C -0.865 175.611 176.600 -0.207 0.000 0.989 53 E CA -0.486 55.825 56.400 -0.149 0.000 0.798 53 E CB 1.740 31.380 29.700 -0.100 0.000 1.086 53 E HN 0.634 nan 8.360 nan 0.000 0.399 54 V N 3.049 122.796 119.914 -0.278 0.000 2.655 54 V HA -0.050 4.070 4.120 0.000 0.000 0.300 54 V C 0.626 176.541 176.094 -0.297 0.000 1.044 54 V CA 0.068 62.179 62.300 -0.314 0.000 1.095 54 V CB 1.389 32.968 31.823 -0.408 0.000 0.952 54 V HN 0.574 nan 8.190 nan 0.000 0.485 55 S N 3.641 119.196 115.700 -0.243 0.000 2.505 55 S HA 0.394 4.864 4.470 0.000 0.000 0.276 55 S C 1.125 175.546 174.600 -0.298 0.000 1.274 55 S CA -0.116 57.954 58.200 -0.216 0.000 1.053 55 S CB 1.126 64.250 63.200 -0.126 0.000 0.919 55 S HN 0.956 nan 8.310 nan 0.000 0.490 56 A N 4.221 126.795 122.820 -0.411 0.000 2.016 56 A HA 0.082 4.402 4.320 0.000 0.000 0.217 56 A C 1.901 179.317 177.584 -0.279 0.000 1.162 56 A CA 1.249 52.909 52.037 -0.629 0.000 0.662 56 A CB -0.621 17.566 19.000 -1.356 0.000 0.812 56 A HN 0.872 nan 8.150 nan 0.000 0.450 57 E N 0.489 120.676 120.200 -0.021 0.000 2.051 57 E HA -0.212 4.138 4.350 0.000 0.000 0.192 57 E C 1.635 178.251 176.600 0.027 0.000 0.991 57 E CA 1.498 57.958 56.400 0.100 0.000 0.799 57 E CB -0.220 29.558 29.700 0.130 0.000 0.748 57 E HN 0.480 nan 8.360 nan 0.000 0.449 58 D N -0.588 119.823 120.400 0.018 0.000 2.116 58 D HA -0.179 4.461 4.640 0.000 0.000 0.193 58 D C 1.885 178.229 176.300 0.072 0.000 0.998 58 D CA 1.072 55.127 54.000 0.091 0.000 0.836 58 D CB -0.197 40.656 40.800 0.088 0.000 0.951 58 D HN 0.259 nan 8.370 nan 0.000 0.449 59 L N 0.002 121.206 121.223 -0.033 0.000 2.044 59 L HA 0.011 4.351 4.340 0.000 0.000 0.205 59 L C 2.239 179.057 176.870 -0.087 0.000 1.075 59 L CA 1.266 56.063 54.840 -0.072 0.000 0.747 59 L CB -0.914 41.040 42.059 -0.174 0.000 0.903 59 L HN 0.161 nan 8.230 nan 0.000 0.435 60 L N -0.580 120.534 121.223 -0.182 0.000 2.081 60 L HA -0.198 4.142 4.340 0.000 0.000 0.212 60 L C 2.345 179.249 176.870 0.056 0.000 1.080 60 L CA 2.656 57.433 54.840 -0.105 0.000 0.754 60 L CB -0.936 41.046 42.059 -0.128 0.000 0.893 60 L HN 0.643 nan 8.230 nan 0.000 0.433 61 T N -5.737 108.836 114.554 0.032 0.000 3.039 61 T HA -0.032 4.318 4.350 0.000 0.000 0.250 61 T C 1.647 176.368 174.700 0.035 0.000 1.052 61 T CA 0.778 62.904 62.100 0.043 0.000 1.125 61 T CB -0.992 67.900 68.868 0.040 0.000 0.908 61 T HN 0.365 nan 8.240 nan 0.000 0.473 62 c N 0.797 119.414 118.600 0.028 0.000 2.906 62 c HA 0.442 5.012 4.570 0.000 0.000 0.274 62 c C 2.812 176.811 174.090 -0.151 0.000 1.257 62 c CA -0.820 55.539 56.329 0.050 0.000 1.695 62 c CB -1.773 40.890 42.510 0.255 0.000 1.958 62 c HN 0.798 nan 8.230 nan 0.000 0.619 63 c N 0.805 119.162 118.600 -0.405 0.000 2.476 63 c HA 0.416 4.986 4.570 0.000 0.000 0.278 63 c C 1.831 175.741 174.090 -0.300 0.000 1.274 63 c CA 1.789 57.631 56.329 -0.813 0.000 1.713 63 c CB -1.354 40.808 42.510 -0.580 0.000 2.039 63 c HN 0.779 nan 8.230 nan 0.000 0.484 64 G N 0.124 108.846 108.800 -0.130 0.000 2.484 64 G HA2 -0.238 3.722 3.960 0.000 0.000 0.225 64 G HA3 -0.238 3.722 3.960 0.000 0.000 0.225 64 G C 0.275 175.143 174.900 -0.054 0.000 1.250 64 G CA 0.133 45.203 45.100 -0.049 0.000 0.926 64 G HN 0.639 nan 8.290 nan 0.000 0.581 65 I N 1.308 121.865 120.570 -0.021 0.000 2.439 65 I HA -0.005 4.165 4.170 0.000 0.000 0.251 65 I C 2.698 178.807 176.117 -0.015 0.000 1.139 65 I CA 2.593 63.885 61.300 -0.014 0.000 1.438 65 I CB -0.356 37.647 38.000 0.004 0.000 1.085 65 I HN 0.673 nan 8.210 nan 0.000 0.427 66 Q N -0.669 119.123 119.800 -0.013 0.000 2.364 66 Q HA -0.200 4.140 4.340 0.000 0.000 0.209 66 Q C 1.751 177.744 176.000 -0.012 0.000 0.977 66 Q CA 1.622 57.426 55.803 0.002 0.000 0.885 66 Q CB -0.133 28.630 28.738 0.042 0.000 0.941 66 Q HN 0.576 nan 8.270 nan 0.000 0.464 67 c N -0.623 117.899 118.600 -0.130 0.000 2.912 67 c HA 0.481 5.051 4.570 0.000 0.000 0.274 67 c C 1.235 174.965 174.090 -0.599 0.000 1.248 67 c CA 0.288 56.381 56.329 -0.394 0.000 1.694 67 c CB -0.166 41.978 42.510 -0.610 0.000 2.024 67 c HN 0.834 nan 8.230 nan 0.000 0.605 68 G N 0.786 109.425 108.800 -0.268 0.000 2.456 68 G HA2 -0.109 3.851 3.960 0.000 0.000 0.204 68 G HA3 -0.109 3.851 3.960 0.000 0.000 0.204 68 G C -1.173 173.601 174.900 -0.210 0.000 1.193 68 G CA 0.171 45.110 45.100 -0.269 0.000 1.220 68 G HN 0.192 nan 8.290 nan 0.000 0.565 69 D N 0.897 121.155 120.400 -0.237 0.000 2.749 69 D HA 0.569 5.209 4.640 0.000 0.000 0.338 69 D C 1.044 177.371 176.300 0.044 0.000 1.236 69 D CA 1.822 55.781 54.000 -0.069 0.000 0.845 69 D CB 0.039 40.818 40.800 -0.036 0.000 1.080 69 D HN 1.658 nan 8.370 nan 0.000 0.497 70 G N 0.515 109.419 108.800 0.174 0.000 2.622 70 G HA2 -0.406 3.554 3.960 0.000 0.000 0.307 70 G HA3 -0.406 3.554 3.960 0.000 0.000 0.307 70 G C 1.396 176.496 174.900 0.334 0.000 1.226 70 G CA 0.295 45.582 45.100 0.313 0.000 0.997 70 G HN 0.491 nan 8.290 nan 0.000 0.551 71 c N 1.208 119.914 118.600 0.176 0.000 2.539 71 c HA 0.207 4.777 4.570 0.000 0.000 0.271 71 c C 2.123 176.282 174.090 0.116 0.000 1.412 71 c CA 1.052 57.461 56.329 0.134 0.000 1.729 71 c CB -1.990 40.561 42.510 0.069 0.000 1.739 71 c HN 0.564 nan 8.230 nan 0.000 0.570 72 N N 0.206 118.974 118.700 0.113 0.000 2.230 72 N HA 0.380 5.120 4.740 0.000 0.000 0.202 72 N C 0.493 176.037 175.510 0.057 0.000 1.119 72 N CA 0.597 53.687 53.050 0.065 0.000 0.851 72 N CB 0.469 38.975 38.487 0.032 0.000 0.990 72 N HN 0.509 nan 8.380 nan 0.000 0.497 73 G N -1.219 107.655 108.800 0.123 0.000 2.459 73 G HA2 0.359 4.319 3.960 0.000 0.000 0.685 73 G HA3 0.359 4.319 3.960 0.000 0.000 0.685 73 G C -0.591 174.131 174.900 -0.296 0.000 1.303 73 G CA -0.713 44.416 45.100 0.047 0.000 0.907 73 G HN 0.405 nan 8.290 nan 0.000 0.632 74 G N -1.333 107.042 108.800 -0.708 0.000 2.488 74 G HA2 0.720 4.680 3.960 0.000 0.000 0.301 74 G HA3 0.720 4.680 3.960 0.000 0.000 0.301 74 G C -1.849 172.286 174.900 -1.275 0.000 1.339 74 G CA -0.585 43.580 45.100 -1.558 0.000 0.803 74 G HN 1.192 nan 8.290 nan 0.000 0.482 75 Y N 0.124 120.058 120.300 -0.611 0.000 2.328 75 Y HA 0.430 4.980 4.550 0.000 0.000 0.336 75 Y C -1.607 174.255 175.900 -0.064 0.000 0.960 75 Y CA -1.911 56.056 58.100 -0.222 0.000 1.134 75 Y CB 2.530 40.885 38.460 -0.174 0.000 1.166 75 Y HN 0.275 nan 8.280 nan 0.000 0.464 76 P HA -0.225 nan 4.420 nan 0.000 0.216 76 P C 1.421 178.956 177.300 0.392 0.000 1.153 76 P CA 2.364 65.669 63.100 0.342 0.000 0.858 76 P CB 0.234 32.096 31.700 0.270 0.000 0.789 77 S N -1.543 114.307 115.700 0.250 0.000 2.428 77 S HA -0.020 4.450 4.470 0.000 0.000 0.230 77 S C 2.277 177.023 174.600 0.243 0.000 1.014 77 S CA 1.083 59.410 58.200 0.211 0.000 0.957 77 S CB -1.717 61.538 63.200 0.091 0.000 0.784 77 S HN 0.197 nan 8.310 nan 0.000 0.499 78 G N 1.843 110.763 108.800 0.200 0.000 2.402 78 G HA2 0.065 4.025 3.960 0.000 0.000 0.216 78 G HA3 0.065 4.025 3.960 0.000 0.000 0.216 78 G C 1.633 176.682 174.900 0.248 0.000 1.162 78 G CA 0.753 45.953 45.100 0.167 0.000 0.777 78 G HN 0.705 nan 8.290 nan 0.000 0.539 79 A N 0.630 123.623 122.820 0.288 0.000 1.859 79 A HA -0.148 4.172 4.320 0.000 0.000 0.217 79 A C 2.174 179.965 177.584 0.346 0.000 1.198 79 A CA 1.816 54.046 52.037 0.322 0.000 0.629 79 A CB -0.925 18.260 19.000 0.308 0.000 0.830 79 A HN 0.505 nan 8.150 nan 0.000 0.446 80 W N 0.117 121.551 121.300 0.222 0.000 2.465 80 W HA -0.024 4.636 4.660 -0.000 0.000 0.268 80 W C 2.259 178.965 176.519 0.313 0.000 1.242 80 W CA 0.904 58.417 57.345 0.280 0.000 1.248 80 W CB -0.574 28.980 29.460 0.157 0.000 1.118 80 W HN 0.457 nan 8.180 nan 0.000 0.587 81 N N -0.362 118.607 118.700 0.449 0.000 2.080 81 N HA -0.199 4.541 4.740 0.000 0.000 0.189 81 N C 1.761 177.474 175.510 0.339 0.000 1.036 81 N CA 1.393 54.630 53.050 0.313 0.000 0.846 81 N CB -0.575 38.053 38.487 0.235 0.000 1.015 81 N HN 0.008 nan 8.380 nan 0.000 0.423 82 F N 1.170 121.241 119.950 0.203 0.000 2.065 82 F HA -0.255 4.272 4.527 0.000 0.000 0.298 82 F C 2.179 178.113 175.800 0.224 0.000 1.112 82 F CA 1.630 59.739 58.000 0.182 0.000 1.212 82 F CB -0.609 38.492 39.000 0.169 0.000 0.975 82 F HN 0.222 nan 8.300 nan 0.000 0.476 83 W N 1.786 123.180 121.300 0.157 0.000 2.290 83 W HA -0.337 4.323 4.660 0.000 0.000 0.318 83 W C 2.755 179.269 176.519 -0.009 0.000 1.248 83 W CA 3.461 60.786 57.345 -0.033 0.000 1.263 83 W CB -1.139 28.297 29.460 -0.039 0.000 1.147 83 W HN 0.239 nan 8.180 nan 0.000 0.494 84 T N -1.920 112.636 114.554 0.003 0.000 2.995 84 T HA -0.033 4.318 4.350 0.000 0.000 0.269 84 T C 1.870 176.543 174.700 -0.045 0.000 1.091 84 T CA 1.352 63.361 62.100 -0.152 0.000 1.128 84 T CB -0.235 68.593 68.868 -0.066 0.000 0.891 84 T HN 0.270 nan 8.240 nan 0.000 0.492 85 R N 0.344 120.831 120.500 -0.021 0.000 2.087 85 R HA 0.287 4.627 4.340 0.000 0.000 0.213 85 R C 2.278 178.559 176.300 -0.032 0.000 1.137 85 R CA 0.321 56.406 56.100 -0.026 0.000 1.022 85 R CB 0.068 30.373 30.300 0.009 0.000 0.920 85 R HN 0.152 nan 8.270 nan 0.000 0.451 86 K N 0.242 120.473 120.400 -0.282 0.000 2.352 86 K HA 0.167 4.487 4.320 0.000 0.000 0.194 86 K C 0.620 176.976 176.600 -0.407 0.000 1.038 86 K CA 0.626 56.685 56.287 -0.381 0.000 1.023 86 K CB 0.805 32.728 32.500 -0.962 0.000 0.840 86 K HN 0.368 nan 8.250 nan 0.000 0.519 87 G N 1.471 109.970 108.800 -0.502 0.000 2.846 87 G HA2 -0.252 3.708 3.960 0.000 0.000 0.660 87 G HA3 -0.252 3.708 3.960 0.000 0.000 0.660 87 G C -0.823 173.868 174.900 -0.347 0.000 1.464 87 G CA -0.662 44.003 45.100 -0.725 0.000 0.891 87 G HN 0.143 nan 8.290 nan 0.000 0.552 88 L N -0.126 121.025 121.223 -0.121 0.000 2.401 88 L HA 0.693 5.033 4.340 0.000 0.000 0.266 88 L C 0.931 177.754 176.870 -0.077 0.000 0.991 88 L CA -1.291 53.517 54.840 -0.054 0.000 0.818 88 L CB 2.062 44.116 42.059 -0.010 0.000 1.321 88 L HN 0.996 nan 8.230 nan 0.000 0.413 89 V N -0.695 119.131 119.914 -0.146 0.000 3.134 89 V HA 0.515 4.636 4.120 0.000 0.000 0.313 89 V C 0.559 176.618 176.094 -0.059 0.000 1.069 89 V CA -0.544 61.696 62.300 -0.101 0.000 1.048 89 V CB 1.505 33.175 31.823 -0.254 0.000 1.119 89 V HN 0.756 nan 8.190 nan 0.000 0.461 90 S N 0.742 116.427 115.700 -0.026 0.000 2.568 90 S HA 0.603 5.073 4.470 0.000 0.000 0.282 90 S C 0.281 174.788 174.600 -0.155 0.000 1.338 90 S CA 0.450 58.595 58.200 -0.092 0.000 1.045 90 S CB 0.614 63.802 63.200 -0.020 0.000 0.873 90 S HN 1.647 nan 8.310 nan 0.000 0.516 91 G N 0.904 109.625 108.800 -0.132 0.000 2.455 91 G HA2 0.512 4.472 3.960 0.000 0.000 0.298 91 G HA3 0.512 4.472 3.960 0.000 0.000 0.298 91 G C -0.177 174.679 174.900 -0.073 0.000 1.349 91 G CA -0.351 44.685 45.100 -0.105 0.000 1.220 91 G HN 0.891 nan 8.290 nan 0.000 0.598 92 G N -0.060 108.717 108.800 -0.038 0.000 2.525 92 G HA2 0.666 4.626 3.960 0.000 0.000 0.276 92 G HA3 0.666 4.626 3.960 0.000 0.000 0.276 92 G C 0.949 175.862 174.900 0.021 0.000 1.388 92 G CA 0.281 45.373 45.100 -0.013 0.000 1.050 92 G HN 1.713 nan 8.290 nan 0.000 0.520 93 V N -2.424 117.518 119.914 0.047 0.000 3.546 93 V HA 0.355 4.475 4.120 0.000 0.000 0.296 93 V C 0.607 176.801 176.094 0.166 0.000 1.082 93 V CA -1.158 61.214 62.300 0.119 0.000 1.086 93 V CB 0.206 32.095 31.823 0.110 0.000 1.174 93 V HN 0.582 nan 8.190 nan 0.000 0.464 94 Y N 1.889 122.244 120.300 0.091 0.000 2.712 94 Y HA 0.085 4.635 4.550 0.000 0.000 0.333 94 Y C 1.378 177.252 175.900 -0.044 0.000 1.225 94 Y CA 1.192 59.314 58.100 0.036 0.000 1.499 94 Y CB -0.490 38.012 38.460 0.069 0.000 1.288 94 Y HN 1.099 nan 8.280 nan 0.000 0.575 95 N N 1.033 119.382 118.700 -0.585 0.000 2.717 95 N HA -0.344 4.396 4.740 0.000 0.000 0.248 95 N C 1.091 176.390 175.510 -0.353 0.000 1.099 95 N CA 1.538 54.234 53.050 -0.590 0.000 0.843 95 N CB -1.207 36.992 38.487 -0.480 0.000 1.155 95 N HN 0.682 nan 8.380 nan 0.000 0.580 96 S N -1.252 114.320 115.700 -0.212 0.000 2.419 96 S HA -0.191 4.279 4.470 0.000 0.000 0.233 96 S C 0.746 175.352 174.600 0.010 0.000 1.016 96 S CA 1.250 59.418 58.200 -0.053 0.000 0.974 96 S CB -0.505 62.691 63.200 -0.006 0.000 0.786 96 S HN 0.556 nan 8.310 nan 0.000 0.492 97 H N 0.647 119.715 119.070 -0.003 0.000 2.684 97 H HA -0.171 4.385 4.556 0.000 0.000 0.309 97 H C 0.122 175.481 175.328 0.053 0.000 1.102 97 H CA 1.118 57.177 56.048 0.019 0.000 1.147 97 H CB -2.254 27.517 29.762 0.014 0.000 1.391 97 H HN 0.793 nan 8.280 nan 0.000 0.398 98 I N -1.450 119.177 120.570 0.094 0.000 2.428 98 I HA 0.578 4.748 4.170 0.000 0.000 0.296 98 I C 1.070 177.227 176.117 0.066 0.000 0.985 98 I CA 0.982 62.343 61.300 0.101 0.000 1.260 98 I CB 1.761 39.801 38.000 0.067 0.000 1.389 98 I HN 0.306 nan 8.210 nan 0.000 0.484 99 G N 4.054 112.937 108.800 0.137 0.000 2.804 99 G HA2 -0.313 3.647 3.960 0.000 0.000 0.230 99 G HA3 -0.313 3.647 3.960 0.000 0.000 0.230 99 G C 0.566 175.094 174.900 -0.620 0.000 1.386 99 G CA -0.179 44.877 45.100 -0.072 0.000 0.875 99 G HN 1.365 nan 8.290 nan 0.000 0.557 100 c N -0.932 117.026 118.600 -1.070 0.000 2.432 100 c HA 0.339 4.910 4.570 0.000 0.000 0.277 100 c C 1.494 175.383 174.090 -0.335 0.000 1.249 100 c CA 1.592 57.317 56.329 -1.005 0.000 1.725 100 c CB -1.351 40.792 42.510 -0.612 0.000 2.028 100 c HN 0.643 nan 8.230 nan 0.000 0.477 101 L N 2.139 123.247 121.223 -0.191 0.000 2.489 101 L HA 0.357 4.697 4.340 0.000 0.000 0.257 101 L C -2.181 174.667 176.870 -0.036 0.000 1.215 101 L CA -1.503 53.302 54.840 -0.059 0.000 0.915 101 L CB 1.449 43.516 42.059 0.013 0.000 1.146 101 L HN 0.173 nan 8.230 nan 0.000 0.494 102 P HA -0.144 nan 4.420 nan 0.000 0.271 102 P C -0.893 176.474 177.300 0.112 0.000 1.233 102 P CA -0.014 63.095 63.100 0.016 0.000 0.795 102 P CB 0.708 32.387 31.700 -0.036 0.000 0.936 103 Y N 0.688 121.000 120.300 0.021 0.000 2.335 103 Y HA 0.152 4.702 4.550 0.000 0.000 0.331 103 Y C 1.605 177.610 175.900 0.175 0.000 1.094 103 Y CA 0.511 58.656 58.100 0.075 0.000 1.253 103 Y CB 0.416 38.944 38.460 0.113 0.000 1.203 103 Y HN 0.344 nan 8.280 nan 0.000 0.508 104 T N 3.278 117.718 114.554 -0.189 0.000 3.163 104 T HA 0.347 4.697 4.350 0.000 0.000 0.252 104 T C 0.036 174.604 174.700 -0.220 0.000 1.056 104 T CA 0.009 62.072 62.100 -0.061 0.000 0.947 104 T CB -0.829 67.982 68.868 -0.094 0.000 1.016 104 T HN 0.386 nan 8.240 nan 0.000 0.554 105 I N 3.078 123.241 120.570 -0.679 0.000 2.406 105 I HA 0.460 4.630 4.170 0.000 0.000 0.290 105 I C -2.500 173.253 176.117 -0.608 0.000 0.999 105 I CA -2.901 58.030 61.300 -0.614 0.000 1.124 105 I CB 2.372 40.000 38.000 -0.620 0.000 1.289 105 I HN -0.069 nan 8.210 nan 0.000 0.441 106 P HA 0.396 nan 4.420 nan 0.000 0.278 106 P C -2.712 174.336 177.300 -0.420 0.000 1.258 106 P CA -2.056 60.431 63.100 -1.021 0.000 0.811 106 P CB 0.171 31.340 31.700 -0.886 0.000 1.063 107 P HA 0.134 nan 4.420 nan 0.000 0.272 107 P C -0.464 176.738 177.300 -0.164 0.000 1.230 107 P CA 0.198 63.224 63.100 -0.123 0.000 0.788 107 P CB 0.248 31.928 31.700 -0.033 0.000 0.949 108 c N -1.198 117.284 118.600 -0.196 0.000 3.306 108 c HA 0.437 5.007 4.570 0.000 0.000 0.335 108 c C -1.152 172.702 174.090 -0.392 0.000 1.382 108 c CA -0.919 55.232 56.329 -0.296 0.000 1.254 108 c CB 1.304 43.591 42.510 -0.371 0.000 1.555 108 c HN 0.405 nan 8.230 nan 0.000 0.463 109 E N 1.277 121.261 120.200 -0.360 0.000 2.052 109 E HA 0.222 4.572 4.350 0.000 0.000 0.283 109 E C -0.420 175.898 176.600 -0.470 0.000 1.071 109 E CA 0.104 56.333 56.400 -0.285 0.000 0.851 109 E CB 0.217 29.816 29.700 -0.169 0.000 1.066 109 E HN 0.659 nan 8.360 nan 0.000 0.396 110 H N 4.105 122.943 119.070 -0.386 0.000 2.914 110 H HA 0.086 4.642 4.556 0.000 0.000 0.264 110 H C -0.007 174.954 175.328 -0.611 0.000 1.433 110 H CA -0.260 55.301 56.048 -0.812 0.000 1.342 110 H CB -0.084 28.921 29.762 -1.262 0.000 1.582 110 H HN 0.550 nan 8.280 nan 0.000 0.525 111 H N -0.471 118.501 119.070 -0.164 0.000 2.886 111 H HA -0.144 4.412 4.556 0.000 0.000 0.294 111 H C -0.224 175.145 175.328 0.069 0.000 1.246 111 H CA 0.790 56.815 56.048 -0.038 0.000 1.142 111 H CB -2.099 27.660 29.762 -0.005 0.000 1.358 111 H HN 0.434 nan 8.280 nan 0.000 0.406 112 V N -2.639 117.314 119.914 0.065 0.000 2.932 112 V HA 0.435 4.555 4.120 0.000 0.000 0.307 112 V C 0.367 176.465 176.094 0.007 0.000 1.147 112 V CA -1.228 61.111 62.300 0.064 0.000 0.951 112 V CB 2.535 34.418 31.823 0.100 0.000 1.031 112 V HN 0.142 nan 8.190 nan 0.000 0.426 113 N N 2.436 121.139 118.700 0.005 0.000 2.605 113 N HA 0.584 5.324 4.740 0.000 0.000 0.258 113 N C 0.168 175.673 175.510 -0.009 0.000 1.156 113 N CA 0.960 54.005 53.050 -0.009 0.000 1.008 113 N CB 0.582 39.066 38.487 -0.005 0.000 1.354 113 N HN 1.182 nan 8.380 nan 0.000 0.509 114 G N 0.407 109.197 108.800 -0.016 0.000 3.262 114 G HA2 0.622 4.582 3.960 0.000 0.000 0.229 114 G HA3 0.622 4.582 3.960 0.000 0.000 0.229 114 G C 0.083 174.971 174.900 -0.021 0.000 1.280 114 G CA -0.038 45.055 45.100 -0.011 0.000 0.951 114 G HN 0.416 nan 8.290 nan 0.000 0.589 115 A N -1.072 121.738 122.820 -0.016 0.000 2.197 115 A HA 0.393 4.713 4.320 0.000 0.000 0.210 115 A C 1.393 178.960 177.584 -0.027 0.000 1.180 115 A CA 0.000 52.026 52.037 -0.018 0.000 0.846 115 A CB 0.004 18.999 19.000 -0.007 0.000 0.884 115 A HN 0.430 nan 8.150 nan 0.000 0.487 116 R N 0.744 121.223 120.500 -0.035 0.000 2.679 116 R HA 0.282 4.622 4.340 0.000 0.000 0.269 116 R C -2.517 173.734 176.300 -0.081 0.000 1.076 116 R CA -1.684 54.384 56.100 -0.053 0.000 1.160 116 R CB -0.077 30.185 30.300 -0.064 0.000 1.054 116 R HN 0.138 nan 8.270 nan 0.000 0.507 117 P HA 0.062 nan 4.420 nan 0.000 0.268 117 P C -2.457 174.749 177.300 -0.157 0.000 1.205 117 P CA -1.285 61.751 63.100 -0.107 0.000 0.771 117 P CB -0.085 31.555 31.700 -0.099 0.000 0.858 118 P HA 0.005 nan 4.420 nan 0.000 0.269 118 P C -0.218 176.934 177.300 -0.246 0.000 1.209 118 P CA -0.008 62.964 63.100 -0.214 0.000 0.776 118 P CB 0.282 31.880 31.700 -0.169 0.000 0.876 119 c N 2.178 120.570 118.600 -0.347 0.000 2.637 119 c HA 0.231 4.801 4.570 0.000 0.000 0.418 119 c C 1.253 175.188 174.090 -0.260 0.000 1.319 119 c CA 0.195 56.300 56.329 -0.373 0.000 1.949 119 c CB -0.626 41.510 42.510 -0.623 0.000 2.639 119 c HN 0.599 nan 8.230 nan 0.000 0.594 120 T N 1.298 115.730 114.554 -0.203 0.000 3.400 120 T HA 0.522 4.872 4.350 0.000 0.000 0.364 120 T C 0.838 175.470 174.700 -0.112 0.000 1.636 120 T CA 0.316 62.333 62.100 -0.139 0.000 1.211 120 T CB -0.022 68.776 68.868 -0.116 0.000 1.180 120 T HN 1.445 nan 8.240 nan 0.000 0.730 121 G N 2.271 111.006 108.800 -0.108 0.000 2.578 121 G HA2 0.023 3.983 3.960 0.000 0.000 0.313 121 G HA3 0.023 3.983 3.960 0.000 0.000 0.313 121 G C 0.074 174.928 174.900 -0.077 0.000 1.324 121 G CA 0.216 45.268 45.100 -0.079 0.000 0.955 121 G HN 1.265 nan 8.290 nan 0.000 0.541 122 E N -0.759 119.413 120.200 -0.046 0.000 2.280 122 E HA 0.710 5.060 4.350 0.000 0.000 0.261 122 E C 0.889 177.469 176.600 -0.033 0.000 1.088 122 E CA 0.573 56.953 56.400 -0.032 0.000 0.915 122 E CB 0.910 nan 29.700 nan 0.000 1.141 122 E HN 1.943 nan 8.360 nan 0.000 0.433 123 G N -1.020 107.766 108.800 -0.023 0.000 3.099 123 G HA2 0.495 4.455 3.960 0.000 0.000 0.151 123 G HA3 0.495 4.455 3.960 0.000 0.000 0.151 123 G C -1.127 173.764 174.900 -0.015 0.000 1.265 123 G CA 0.255 45.336 45.100 -0.031 0.000 0.981 123 G HN 0.604 nan 8.290 nan 0.000 0.601 124 D N -0.776 119.613 120.400 -0.018 0.000 2.788 124 D HA 0.471 5.111 4.640 0.000 0.000 0.247 124 D C -0.380 175.918 176.300 -0.004 0.000 1.236 124 D CA -0.298 53.698 54.000 -0.007 0.000 0.898 124 D CB 1.314 42.106 40.800 -0.013 0.000 1.401 124 D HN 0.283 nan 8.370 nan 0.000 0.549 125 T N 3.911 118.475 114.554 0.017 0.000 2.905 125 T HA 0.145 4.495 4.350 0.000 0.000 0.299 125 T C -2.088 172.615 174.700 0.006 0.000 1.024 125 T CA -0.710 61.405 62.100 0.026 0.000 1.151 125 T CB 0.444 69.344 68.868 0.053 0.000 0.987 125 T HN 0.262 nan 8.240 nan 0.000 0.535 126 P HA 0.138 nan 4.420 nan 0.000 0.271 126 P C 0.026 177.326 177.300 0.001 0.000 1.233 126 P CA -0.650 62.442 63.100 -0.013 0.000 0.789 126 P CB 0.489 32.170 31.700 -0.031 0.000 0.951 127 K N 0.332 120.729 120.400 -0.004 0.000 2.138 127 K HA 0.190 4.510 4.320 0.000 0.000 0.251 127 K C -0.169 176.432 176.600 0.000 0.000 1.015 127 K CA -0.423 55.863 56.287 -0.000 0.000 0.917 127 K CB -0.226 32.270 32.500 -0.006 0.000 1.021 127 K HN 0.431 nan 8.250 nan 0.000 0.485 128 c N 3.383 121.985 118.600 0.003 0.000 2.227 128 c HA 0.241 4.811 4.570 0.000 0.000 0.333 128 c C -0.587 173.479 174.090 -0.041 0.000 1.145 128 c CA -0.752 55.578 56.329 0.001 0.000 1.643 128 c CB -1.917 40.610 42.510 0.029 0.000 2.185 128 c HN 0.557 nan 8.230 nan 0.000 0.497 129 N N 4.935 123.598 118.700 -0.061 0.000 2.414 129 N HA 0.140 4.880 4.740 0.000 0.000 0.256 129 N C -0.370 174.985 175.510 -0.258 0.000 1.029 129 N CA -0.097 52.885 53.050 -0.113 0.000 0.948 129 N CB 1.139 39.584 38.487 -0.071 0.000 1.102 129 N HN 0.662 nan 8.380 nan 0.000 0.496 130 K N 2.610 122.764 120.400 -0.410 0.000 3.006 130 K HA 0.289 4.610 4.320 0.000 0.000 0.262 130 K C -0.253 175.916 176.600 -0.718 0.000 1.289 130 K CA 0.261 55.940 56.287 -1.014 0.000 1.245 130 K CB -0.083 31.935 32.500 -0.803 0.000 1.614 130 K HN 0.420 nan 8.250 nan 0.000 0.322 131 M N 0.300 119.677 119.600 -0.371 0.000 2.322 131 M HA 0.217 4.697 4.480 0.000 0.000 0.286 131 M C -0.690 175.632 176.300 0.036 0.000 1.111 131 M CA -0.719 54.528 55.300 -0.087 0.000 0.941 131 M CB 1.993 34.561 32.600 -0.054 0.000 1.671 131 M HN 0.195 nan 8.290 nan 0.000 0.470 132 c N 1.224 119.899 118.600 0.125 0.000 2.639 132 c HA 0.176 4.746 4.570 0.000 0.000 0.360 132 c C 0.500 174.647 174.090 0.094 0.000 1.351 132 c CA -0.418 55.977 56.329 0.111 0.000 2.408 132 c CB -0.010 42.602 42.510 0.170 0.000 2.517 132 c HN 0.846 nan 8.230 nan 0.000 0.696 133 E N 1.284 121.533 120.200 0.081 0.000 2.324 133 E HA 0.414 4.764 4.350 0.000 0.000 0.271 133 E C -0.207 176.483 176.600 0.151 0.000 1.028 133 E CA -0.266 56.197 56.400 0.105 0.000 0.890 133 E CB 0.562 30.324 29.700 0.104 0.000 1.004 133 E HN 0.698 nan 8.360 nan 0.000 0.431 134 A N 3.693 126.578 122.820 0.107 0.000 2.550 134 A HA 0.317 4.637 4.320 0.000 0.000 0.263 134 A C 1.319 178.958 177.584 0.091 0.000 1.065 134 A CA 0.662 52.752 52.037 0.088 0.000 0.786 134 A CB -0.997 18.036 19.000 0.055 0.000 0.985 134 A HN 1.185 nan 8.150 nan 0.000 0.518 135 G N 1.062 109.916 108.800 0.090 0.000 2.336 135 G HA2 -0.190 3.771 3.960 0.000 0.000 0.194 135 G HA3 -0.190 3.771 3.960 0.000 0.000 0.194 135 G C 0.062 175.014 174.900 0.086 0.000 0.999 135 G CA 0.081 45.223 45.100 0.071 0.000 0.669 135 G HN 1.050 nan 8.290 nan 0.000 0.482 136 Y N 3.567 123.892 120.300 0.041 0.000 2.402 136 Y HA 0.419 4.970 4.550 0.000 0.000 0.333 136 Y C 1.943 177.865 175.900 0.037 0.000 1.076 136 Y CA 0.350 58.477 58.100 0.045 0.000 1.299 136 Y CB 1.099 39.594 38.460 0.058 0.000 1.197 136 Y HN 0.266 nan 8.280 nan 0.000 0.517 137 S N 1.423 116.704 115.700 -0.699 0.000 2.380 137 S HA -0.217 4.253 4.470 0.000 0.000 0.229 137 S C 0.909 175.332 174.600 -0.294 0.000 1.050 137 S CA 1.782 59.706 58.200 -0.460 0.000 1.100 137 S CB -1.112 61.810 63.200 -0.463 0.000 0.984 137 S HN 0.817 nan 8.310 nan 0.000 0.434 138 T N -0.742 113.610 114.554 -0.338 0.000 2.944 138 T HA 0.609 4.959 4.350 0.000 0.000 0.284 138 T C -0.050 174.777 174.700 0.212 0.000 1.010 138 T CA -0.750 61.362 62.100 0.020 0.000 1.025 138 T CB 1.633 70.561 68.868 0.100 0.000 1.079 138 T HN 0.109 nan 8.240 nan 0.000 0.516 139 S N 0.205 116.001 115.700 0.159 0.000 2.579 139 S HA 0.178 4.648 4.470 0.000 0.000 0.275 139 S C 0.678 175.416 174.600 0.230 0.000 1.345 139 S CA -0.556 57.757 58.200 0.187 0.000 1.031 139 S CB -0.143 63.137 63.200 0.134 0.000 0.892 139 S HN 0.767 nan 8.310 nan 0.000 0.529 140 Y N 3.435 123.788 120.300 0.089 0.000 1.997 140 Y HA -0.341 4.209 4.550 0.000 0.000 0.265 140 Y C 2.270 178.190 175.900 0.033 0.000 1.193 140 Y CA 2.675 60.802 58.100 0.045 0.000 1.106 140 Y CB -0.450 38.032 38.460 0.037 0.000 0.940 140 Y HN 0.707 nan 8.280 nan 0.000 0.494 141 K N -0.060 120.474 120.400 0.224 0.000 2.020 141 K HA -0.204 4.116 4.320 0.000 0.000 0.212 141 K C 1.844 178.456 176.600 0.020 0.000 1.050 141 K CA 2.002 58.349 56.287 0.100 0.000 0.929 141 K CB -0.196 32.392 32.500 0.147 0.000 0.714 141 K HN 0.320 nan 8.250 nan 0.000 0.443 142 E N 0.363 120.594 120.200 0.051 0.000 2.338 142 E HA -0.157 4.193 4.350 0.000 0.000 0.197 142 E C 0.897 177.486 176.600 -0.019 0.000 1.007 142 E CA 0.910 57.326 56.400 0.025 0.000 0.849 142 E CB -0.143 29.585 29.700 0.047 0.000 0.774 142 E HN 0.330 nan 8.360 nan 0.000 0.506 143 D N 0.246 120.628 120.400 -0.030 0.000 2.328 143 D HA -0.015 4.625 4.640 0.000 0.000 0.221 143 D C -0.160 175.980 176.300 -0.267 0.000 1.072 143 D CA 0.074 54.027 54.000 -0.079 0.000 0.850 143 D CB 0.237 41.059 40.800 0.038 0.000 0.922 143 D HN -0.197 nan 8.370 nan 0.000 0.516 144 K N 0.936 121.147 120.400 -0.315 0.000 2.368 144 K HA 0.121 4.441 4.320 0.000 0.000 0.282 144 K C -0.136 176.160 176.600 -0.507 0.000 1.035 144 K CA -0.047 55.977 56.287 -0.438 0.000 0.973 144 K CB 0.563 32.739 32.500 -0.540 0.000 0.957 144 K HN 0.349 nan 8.250 nan 0.000 0.474 145 H N 3.001 121.895 119.070 -0.295 0.000 2.481 145 H HA 0.225 4.781 4.556 0.000 0.000 0.333 145 H C -0.617 174.576 175.328 -0.225 0.000 1.066 145 H CA -0.508 55.462 56.048 -0.129 0.000 1.209 145 H CB 0.814 30.604 29.762 0.046 0.000 1.445 145 H HN 0.428 nan 8.280 nan 0.000 0.488 146 Y N 0.472 120.758 120.300 -0.024 0.000 2.387 146 Y HA 0.338 4.888 4.550 0.000 0.000 0.336 146 Y C 1.056 176.458 175.900 -0.830 0.000 1.067 146 Y CA -0.702 57.170 58.100 -0.380 0.000 1.114 146 Y CB 1.765 40.072 38.460 -0.256 0.000 1.208 146 Y HN 0.733 nan 8.280 nan 0.000 0.458 147 G N 1.098 108.966 108.800 -1.553 0.000 2.476 147 G HA2 0.089 4.049 3.960 0.000 0.000 0.269 147 G HA3 0.089 4.049 3.960 0.000 0.000 0.269 147 G C -0.285 174.281 174.900 -0.556 0.000 1.195 147 G CA -0.118 43.907 45.100 -1.793 0.000 0.843 147 G HN 0.779 nan 8.290 nan 0.000 0.545 148 Y N 1.277 121.313 120.300 -0.441 0.000 2.205 148 Y HA 0.174 4.725 4.550 0.000 0.000 0.292 148 Y C 1.602 177.437 175.900 -0.108 0.000 1.119 148 Y CA 1.394 59.375 58.100 -0.200 0.000 1.117 148 Y CB 0.083 38.473 38.460 -0.117 0.000 1.037 148 Y HN 0.586 nan 8.280 nan 0.000 0.510 149 T N -0.487 114.029 114.554 -0.063 0.000 2.907 149 T HA 0.626 4.976 4.350 0.000 0.000 0.292 149 T C -0.532 174.224 174.700 0.095 0.000 1.043 149 T CA -0.362 61.701 62.100 -0.061 0.000 1.003 149 T CB 1.758 70.633 68.868 0.012 0.000 1.084 149 T HN 0.389 nan 8.240 nan 0.000 0.483 150 S N 1.260 117.018 115.700 0.097 0.000 2.566 150 S HA 0.894 5.364 4.470 0.000 0.000 0.298 150 S C -1.253 173.344 174.600 -0.006 0.000 1.083 150 S CA -0.869 57.337 58.200 0.010 0.000 0.978 150 S CB 1.076 64.400 63.200 0.207 0.000 1.073 150 S HN 1.244 nan 8.310 nan 0.000 0.491 151 Y N -1.821 118.441 120.300 -0.064 0.000 2.624 151 Y HA 0.739 5.289 4.550 0.000 0.000 0.334 151 Y C -0.880 174.936 175.900 -0.141 0.000 1.155 151 Y CA -1.256 56.795 58.100 -0.082 0.000 1.046 151 Y CB 0.504 38.924 38.460 -0.065 0.000 1.316 151 Y HN 0.588 nan 8.280 nan 0.000 0.457 152 S N 1.187 116.941 115.700 0.090 0.000 2.525 152 S HA 0.608 5.078 4.470 0.000 0.000 0.278 152 S C -0.614 174.033 174.600 0.078 0.000 1.234 152 S CA -0.811 57.399 58.200 0.016 0.000 1.058 152 S CB 1.339 64.538 63.200 -0.002 0.000 0.983 152 S HN 0.523 nan 8.310 nan 0.000 0.495 153 V N 3.187 123.117 119.914 0.027 0.000 2.407 153 V HA 0.272 4.392 4.120 0.000 0.000 0.278 153 V C 0.503 176.595 176.094 -0.003 0.000 1.037 153 V CA -0.656 61.661 62.300 0.028 0.000 0.900 153 V CB 1.283 33.115 31.823 0.016 0.000 0.983 153 V HN 0.928 nan 8.190 nan 0.000 0.459 154 S N 2.655 118.354 115.700 -0.002 0.000 2.573 154 S HA -0.006 4.464 4.470 0.000 0.000 0.277 154 S C 0.587 175.187 174.600 -0.001 0.000 1.346 154 S CA -0.251 57.946 58.200 -0.004 0.000 1.034 154 S CB 0.202 63.398 63.200 -0.006 0.000 0.879 154 S HN 0.875 nan 8.310 nan 0.000 0.528 155 D N 2.044 122.447 120.400 0.005 0.000 2.641 155 D HA 0.003 4.643 4.640 0.000 0.000 0.241 155 D C -0.556 175.759 176.300 0.026 0.000 1.182 155 D CA 0.529 54.541 54.000 0.020 0.000 1.329 155 D CB -0.496 40.319 40.800 0.025 0.000 1.139 155 D HN 0.338 nan 8.370 nan 0.000 0.492 156 S N 2.157 117.874 115.700 0.029 0.000 2.736 156 S HA 0.115 4.585 4.470 0.000 0.000 0.285 156 S C 0.840 175.468 174.600 0.047 0.000 1.163 156 S CA -0.778 57.437 58.200 0.024 0.000 1.025 156 S CB 1.525 64.726 63.200 0.001 0.000 1.030 156 S HN 0.392 nan 8.310 nan 0.000 0.486 157 E N 3.938 124.174 120.200 0.060 0.000 2.049 157 E HA -0.230 4.120 4.350 0.000 0.000 0.198 157 E C 2.171 178.766 176.600 -0.008 0.000 1.007 157 E CA 2.077 58.528 56.400 0.084 0.000 0.809 157 E CB -0.182 29.503 29.700 -0.024 0.000 0.749 157 E HN 0.747 nan 8.360 nan 0.000 0.450 158 K N 1.000 121.356 120.400 -0.074 0.000 2.148 158 K HA -0.157 4.163 4.320 0.000 0.000 0.204 158 K C 1.801 178.351 176.600 -0.084 0.000 1.050 158 K CA 1.561 57.775 56.287 -0.122 0.000 0.942 158 K CB -0.627 31.810 32.500 -0.105 0.000 0.724 158 K HN 0.330 nan 8.250 nan 0.000 0.446 159 E N -0.386 119.791 120.200 -0.037 0.000 2.047 159 E HA -0.037 4.313 4.350 0.000 0.000 0.191 159 E C 2.069 178.666 176.600 -0.005 0.000 0.987 159 E CA 1.078 57.465 56.400 -0.022 0.000 0.799 159 E CB -0.148 29.545 29.700 -0.013 0.000 0.752 159 E HN 0.591 nan 8.360 nan 0.000 0.449 160 I N 0.584 121.160 120.570 0.011 0.000 2.286 160 I HA -0.295 3.875 4.170 0.000 0.000 0.248 160 I C 2.450 178.593 176.117 0.045 0.000 1.115 160 I CA 0.996 62.302 61.300 0.010 0.000 1.392 160 I CB -0.098 37.885 38.000 -0.028 0.000 1.065 160 I HN 0.174 nan 8.210 nan 0.000 0.418 161 M N -0.028 119.567 119.600 -0.009 0.000 2.117 161 M HA -0.174 4.306 4.480 0.000 0.000 0.262 161 M C 2.465 178.728 176.300 -0.062 0.000 1.065 161 M CA 1.937 57.083 55.300 -0.257 0.000 1.114 161 M CB -0.453 31.676 32.600 -0.784 0.000 1.361 161 M HN 0.304 nan 8.290 nan 0.000 0.408 162 A N -0.287 122.507 122.820 -0.043 0.000 2.014 162 A HA -0.161 4.160 4.320 0.000 0.000 0.218 162 A C 1.902 179.567 177.584 0.134 0.000 1.163 162 A CA 1.801 53.859 52.037 0.034 0.000 0.652 162 A CB -0.503 18.495 19.000 -0.003 0.000 0.808 162 A HN 0.455 nan 8.150 nan 0.000 0.449 163 E N 0.529 120.799 120.200 0.116 0.000 2.072 163 E HA -0.087 4.263 4.350 0.000 0.000 0.190 163 E C 1.649 178.368 176.600 0.199 0.000 0.982 163 E CA 1.312 57.798 56.400 0.143 0.000 0.803 163 E CB -0.387 29.380 29.700 0.113 0.000 0.755 163 E HN 0.610 nan 8.360 nan 0.000 0.453 164 I N -0.100 120.613 120.570 0.238 0.000 2.315 164 I HA -0.225 3.945 4.170 0.000 0.000 0.248 164 I C 2.058 178.368 176.117 0.322 0.000 1.117 164 I CA 1.175 62.670 61.300 0.325 0.000 1.404 164 I CB -0.316 37.966 38.000 0.470 0.000 1.071 164 I HN 0.203 nan 8.210 nan 0.000 0.419 165 Y N 1.798 122.111 120.300 0.022 0.000 2.200 165 Y HA -0.242 4.308 4.550 -0.000 0.000 0.290 165 Y C 2.422 178.421 175.900 0.165 0.000 1.137 165 Y CA 1.711 59.668 58.100 -0.239 0.000 1.163 165 Y CB 0.050 38.409 38.460 -0.169 0.000 0.988 165 Y HN -0.107 nan 8.280 nan 0.000 0.518 166 K N 0.033 120.635 120.400 0.338 0.000 2.116 166 K HA -0.004 4.316 4.320 0.000 0.000 0.203 166 K C 1.241 177.994 176.600 0.255 0.000 1.052 166 K CA 1.455 57.910 56.287 0.280 0.000 0.952 166 K CB 0.026 32.669 32.500 0.238 0.000 0.729 166 K HN 0.283 nan 8.250 nan 0.000 0.446 167 N N -0.993 117.834 118.700 0.212 0.000 2.210 167 N HA 0.172 4.912 4.740 0.000 0.000 0.203 167 N C 0.124 175.602 175.510 -0.053 0.000 1.175 167 N CA 0.832 53.944 53.050 0.104 0.000 0.894 167 N CB 1.592 40.168 38.487 0.148 0.000 1.041 167 N HN 0.202 nan 8.380 nan 0.000 0.506 168 G N 1.305 110.115 108.800 0.017 0.000 2.525 168 G HA2 -0.148 3.812 3.960 0.000 0.000 0.685 168 G HA3 -0.148 3.812 3.960 0.000 0.000 0.685 168 G C -3.008 171.985 174.900 0.154 0.000 1.290 168 G CA -1.161 43.898 45.100 -0.069 0.000 0.915 168 G HN -0.086 nan 8.290 nan 0.000 0.548 169 P HA 0.321 nan 4.420 nan 0.000 0.269 169 P C 0.417 177.787 177.300 0.117 0.000 1.200 169 P CA 0.735 63.941 63.100 0.176 0.000 0.779 169 P CB 0.615 32.403 31.700 0.146 0.000 0.841 170 V N -1.489 118.471 119.914 0.077 0.000 3.040 170 V HA 0.549 4.669 4.120 0.000 0.000 0.312 170 V C -0.421 175.689 176.094 0.027 0.000 1.115 170 V CA -1.108 61.189 62.300 -0.006 0.000 0.998 170 V CB 1.989 33.758 31.823 -0.091 0.000 1.042 170 V HN 0.452 nan 8.190 nan 0.000 0.433 171 E N 0.802 121.029 120.200 0.045 0.000 2.313 171 E HA 0.674 5.024 4.350 0.000 0.000 0.272 171 E C 0.009 176.598 176.600 -0.018 0.000 1.038 171 E CA 0.136 56.593 56.400 0.094 0.000 0.863 171 E CB 1.505 31.386 29.700 0.301 0.000 1.060 171 E HN 1.209 nan 8.360 nan 0.000 0.402 172 G N 1.016 109.815 108.800 -0.002 0.000 2.766 172 G HA2 0.768 4.728 3.960 0.000 0.000 0.288 172 G HA3 0.768 4.728 3.960 0.000 0.000 0.288 172 G C -1.625 173.306 174.900 0.052 0.000 1.408 172 G CA -0.228 44.853 45.100 -0.031 0.000 0.852 172 G HN 0.683 nan 8.290 nan 0.000 0.487 173 A N -1.010 121.856 122.820 0.076 0.000 2.606 173 A HA 0.930 5.250 4.320 0.000 0.000 0.293 173 A C -1.325 176.397 177.584 0.230 0.000 1.082 173 A CA -0.557 51.573 52.037 0.155 0.000 0.685 173 A CB 1.251 20.292 19.000 0.069 0.000 1.284 173 A HN 2.162 nan 8.150 nan 0.000 0.408 174 F N -1.158 118.723 119.950 -0.114 0.000 2.693 174 F HA 0.715 5.242 4.527 0.000 0.000 0.309 174 F C -0.501 175.162 175.800 -0.230 0.000 1.129 174 F CA -0.718 57.210 58.000 -0.120 0.000 0.948 174 F CB 1.117 40.087 39.000 -0.050 0.000 1.315 174 F HN 0.450 nan 8.300 nan 0.000 0.447 175 T N 2.555 116.854 114.554 -0.427 0.000 2.832 175 T HA 0.484 4.834 4.350 0.000 0.000 0.296 175 T C -0.355 173.784 174.700 -0.935 0.000 0.968 175 T CA -0.433 61.280 62.100 -0.644 0.000 1.107 175 T CB 1.337 69.943 68.868 -0.436 0.000 0.916 175 T HN 0.519 nan 8.240 nan 0.000 0.517 176 V N 4.685 123.996 119.914 -1.005 0.000 2.370 176 V HA 0.420 4.540 4.120 0.000 0.000 0.279 176 V C -0.431 175.197 176.094 -0.778 0.000 1.029 176 V CA -0.771 61.024 62.300 -0.841 0.000 0.870 176 V CB 0.171 31.637 31.823 -0.595 0.000 0.984 176 V HN 0.701 nan 8.190 nan 0.000 0.451 177 F N 1.899 121.816 119.950 -0.056 0.000 2.399 177 F HA 0.325 4.852 4.527 0.000 0.000 0.328 177 F C 1.901 177.831 175.800 0.216 0.000 1.084 177 F CA -0.249 57.799 58.000 0.079 0.000 1.053 177 F CB 1.397 40.454 39.000 0.095 0.000 1.209 177 F HN 0.510 nan 8.300 nan 0.000 0.502 178 S N 0.368 116.271 115.700 0.339 0.000 2.409 178 S HA -0.302 4.168 4.470 0.000 0.000 0.237 178 S C 1.551 176.344 174.600 0.321 0.000 1.060 178 S CA 1.912 60.270 58.200 0.264 0.000 1.052 178 S CB -0.551 62.779 63.200 0.217 0.000 0.871 178 S HN 0.841 nan 8.310 nan 0.000 0.465 179 D N 0.285 120.961 120.400 0.461 0.000 2.371 179 D HA -0.071 4.569 4.640 0.000 0.000 0.221 179 D C 1.414 178.059 176.300 0.574 0.000 0.986 179 D CA 0.223 54.502 54.000 0.465 0.000 0.899 179 D CB -0.436 40.636 40.800 0.453 0.000 0.902 179 D HN 0.459 nan 8.370 nan 0.000 0.530 180 F N 1.527 121.700 119.950 0.373 0.000 2.234 180 F HA 0.114 4.641 4.527 0.000 0.000 0.296 180 F C 1.989 177.979 175.800 0.317 0.000 1.089 180 F CA 0.627 58.692 58.000 0.108 0.000 1.343 180 F CB -0.239 38.684 39.000 -0.128 0.000 1.040 180 F HN -0.151 nan 8.300 nan 0.000 0.498 181 L N 0.097 121.463 121.223 0.238 0.000 2.261 181 L HA -0.172 4.168 4.340 0.000 0.000 0.216 181 L C 1.588 178.665 176.870 0.345 0.000 1.114 181 L CA 1.742 56.745 54.840 0.272 0.000 0.777 181 L CB -1.245 40.819 42.059 0.009 0.000 0.910 181 L HN 0.369 nan 8.230 nan 0.000 0.440 182 T N -5.146 109.522 114.554 0.190 0.000 3.266 182 T HA 0.080 4.430 4.350 0.000 0.000 0.278 182 T C 0.034 174.734 174.700 -0.000 0.000 1.010 182 T CA -0.507 61.646 62.100 0.089 0.000 0.909 182 T CB -0.519 68.401 68.868 0.086 0.000 1.122 182 T HN 0.118 nan 8.240 nan 0.000 0.536 183 Y N 2.464 122.669 120.300 -0.157 0.000 2.610 183 Y HA 0.302 4.852 4.550 0.000 0.000 0.332 183 Y C 0.929 176.587 175.900 -0.403 0.000 1.201 183 Y CA 0.169 58.133 58.100 -0.226 0.000 1.465 183 Y CB 0.752 39.034 38.460 -0.297 0.000 1.283 183 Y HN -0.106 nan 8.280 nan 0.000 0.563 184 K N 2.852 122.668 120.400 -0.973 0.000 2.424 184 K HA 0.240 4.560 4.320 0.000 0.000 0.200 184 K C -0.353 175.756 176.600 -0.819 0.000 1.279 184 K CA 0.940 56.804 56.287 -0.705 0.000 0.918 184 K CB 0.139 32.403 32.500 -0.393 0.000 1.287 184 K HN 0.715 nan 8.250 nan 0.000 0.502 185 S N -1.668 113.421 115.700 -1.019 0.000 2.671 185 S HA 0.594 5.064 4.470 0.000 0.000 0.270 185 S C 0.246 174.666 174.600 -0.299 0.000 1.166 185 S CA -0.297 57.569 58.200 -0.556 0.000 0.868 185 S CB 1.068 64.127 63.200 -0.236 0.000 1.190 185 S HN 0.535 nan 8.310 nan 0.000 0.494 186 G N -0.559 108.215 108.800 -0.044 0.000 2.698 186 G HA2 -0.022 3.938 3.960 0.000 0.000 0.233 186 G HA3 -0.022 3.938 3.960 0.000 0.000 0.233 186 G C -0.654 174.370 174.900 0.206 0.000 1.352 186 G CA -0.386 44.739 45.100 0.042 0.000 0.879 186 G HN 1.756 nan 8.290 nan 0.000 0.567 187 V N 0.918 120.936 119.914 0.173 0.000 2.334 187 V HA 0.377 4.497 4.120 0.000 0.000 0.267 187 V C 0.350 176.631 176.094 0.312 0.000 1.040 187 V CA -0.297 62.144 62.300 0.235 0.000 0.866 187 V CB 0.879 32.799 31.823 0.161 0.000 1.019 187 V HN 0.819 nan 8.190 nan 0.000 0.468 188 Y N 5.600 126.121 120.300 0.370 0.000 2.745 188 Y HA 0.132 4.682 4.550 0.000 0.000 0.335 188 Y C 0.500 176.512 175.900 0.186 0.000 1.212 188 Y CA 0.461 58.776 58.100 0.359 0.000 1.535 188 Y CB 0.145 38.865 38.460 0.433 0.000 1.220 188 Y HN 0.607 nan 8.280 nan 0.000 0.531 189 K N 6.028 126.153 120.400 -0.458 0.000 2.450 189 K HA 0.156 4.476 4.320 0.000 0.000 0.257 189 K C -1.222 175.095 176.600 -0.471 0.000 0.953 189 K CA -1.006 54.964 56.287 -0.529 0.000 0.844 189 K CB 0.464 32.813 32.500 -0.251 0.000 1.103 189 K HN 0.821 nan 8.250 nan 0.000 0.429 190 H N 3.487 122.415 119.070 -0.236 0.000 3.187 190 H HA -0.034 4.522 4.556 0.000 0.000 0.286 190 H C 0.031 175.356 175.328 -0.006 0.000 0.944 190 H CA 1.001 57.035 56.048 -0.023 0.000 1.429 190 H CB 0.758 30.657 29.762 0.230 0.000 1.483 190 H HN 0.678 nan 8.280 nan 0.000 0.555 191 E N 3.413 123.301 120.200 -0.520 0.000 2.391 191 E HA 0.295 4.645 4.350 0.000 0.000 0.206 191 E C 0.024 176.311 176.600 -0.522 0.000 0.851 191 E CA 0.656 56.787 56.400 -0.447 0.000 1.059 191 E CB 0.799 30.394 29.700 -0.176 0.000 1.065 191 E HN 0.608 nan 8.360 nan 0.000 0.512 192 A N -0.086 122.487 122.820 -0.413 0.000 2.583 192 A HA 0.763 5.083 4.320 0.000 0.000 0.289 192 A C -0.318 177.346 177.584 0.132 0.000 1.151 192 A CA -0.192 51.747 52.037 -0.163 0.000 0.695 192 A CB 1.583 20.561 19.000 -0.037 0.000 1.290 192 A HN 0.188 nan 8.150 nan 0.000 0.419 193 G N -0.039 108.870 108.800 0.181 0.000 2.587 193 G HA2 0.285 4.245 3.960 0.000 0.000 0.686 193 G HA3 0.285 4.245 3.960 0.000 0.000 0.686 193 G C -1.099 174.027 174.900 0.377 0.000 1.236 193 G CA -0.230 45.048 45.100 0.296 0.000 0.820 193 G HN 0.966 nan 8.290 nan 0.000 0.645 194 D N -0.409 120.184 120.400 0.322 0.000 2.372 194 D HA 0.395 5.035 4.640 0.000 0.000 0.243 194 D C 1.288 177.834 176.300 0.411 0.000 1.121 194 D CA 0.058 54.248 54.000 0.316 0.000 0.898 194 D CB 1.190 42.095 40.800 0.174 0.000 1.202 194 D HN 0.500 nan 8.370 nan 0.000 0.428 195 V N 2.670 122.772 119.914 0.315 0.000 3.139 195 V HA -0.015 4.105 4.120 0.000 0.000 0.307 195 V C 1.163 177.169 176.094 -0.147 0.000 1.095 195 V CA 0.533 62.721 62.300 -0.186 0.000 1.160 195 V CB 0.625 32.349 31.823 -0.166 0.000 1.003 195 V HN 0.627 nan 8.190 nan 0.000 0.489 196 M N 1.007 120.439 119.600 -0.280 0.000 2.114 196 M HA 0.462 4.942 4.480 0.000 0.000 0.325 196 M C 0.643 176.861 176.300 -0.138 0.000 0.946 196 M CA 0.766 55.992 55.300 -0.123 0.000 1.137 196 M CB 1.379 33.954 32.600 -0.042 0.000 2.041 196 M HN 0.920 nan 8.290 nan 0.000 0.692 197 G N 0.433 109.020 108.800 -0.354 0.000 2.339 197 G HA2 0.282 4.242 3.960 0.000 0.000 0.381 197 G HA3 0.282 4.242 3.960 0.000 0.000 0.381 197 G C -0.991 173.441 174.900 -0.779 0.000 1.400 197 G CA -0.620 44.203 45.100 -0.460 0.000 1.002 197 G HN 0.308 nan 8.290 nan 0.000 0.633 198 G N -0.232 108.138 108.800 -0.716 0.000 2.370 198 G HA2 0.581 4.541 3.960 0.000 0.000 0.272 198 G HA3 0.581 4.541 3.960 0.000 0.000 0.272 198 G C -0.681 173.621 174.900 -0.997 0.000 1.208 198 G CA -0.267 44.406 45.100 -0.710 0.000 0.856 198 G HN 0.684 nan 8.290 nan 0.000 0.500 199 H N 0.399 119.235 119.070 -0.391 0.000 2.679 199 H HA 0.552 5.108 4.556 0.000 0.000 0.360 199 H C 0.222 175.517 175.328 -0.055 0.000 1.105 199 H CA -0.489 55.424 56.048 -0.225 0.000 1.196 199 H CB 1.882 31.465 29.762 -0.299 0.000 1.636 199 H HN 0.734 nan 8.280 nan 0.000 0.531 200 A N 3.019 125.926 122.820 0.145 0.000 2.425 200 A HA 0.523 4.843 4.320 0.000 0.000 0.249 200 A C 0.033 177.689 177.584 0.120 0.000 1.084 200 A CA 0.065 52.191 52.037 0.148 0.000 0.781 200 A CB -0.417 18.692 19.000 0.183 0.000 1.019 200 A HN 0.561 nan 8.150 nan 0.000 0.490 201 I N -1.501 119.136 120.570 0.111 0.000 3.263 201 I HA 0.695 4.865 4.170 0.000 0.000 0.314 201 I C -0.448 175.685 176.117 0.027 0.000 1.269 201 I CA -1.030 60.305 61.300 0.060 0.000 0.942 201 I CB 1.815 39.868 38.000 0.088 0.000 1.305 201 I HN 0.671 nan 8.210 nan 0.000 0.474 202 R N 1.856 122.354 120.500 -0.003 0.000 2.387 202 R HA 0.830 5.170 4.340 0.000 0.000 0.314 202 R C -1.668 174.622 176.300 -0.016 0.000 0.958 202 R CA -0.535 55.572 56.100 0.011 0.000 0.846 202 R CB 1.092 31.407 30.300 0.024 0.000 1.147 202 R HN 0.785 nan 8.270 nan 0.000 0.447 203 I N 6.447 127.006 120.570 -0.018 0.000 2.412 203 I HA 0.248 4.418 4.170 0.000 0.000 0.296 203 I C 0.454 176.645 176.117 0.124 0.000 0.987 203 I CA -0.724 60.569 61.300 -0.011 0.000 1.180 203 I CB 1.830 39.726 38.000 -0.174 0.000 1.340 203 I HN 0.702 nan 8.210 nan 0.000 0.455 204 L N 2.697 124.052 121.223 0.220 0.000 3.519 204 L HA 0.825 5.165 4.340 0.000 0.000 0.323 204 L C 0.035 177.115 176.870 0.350 0.000 1.289 204 L CA -0.254 54.760 54.840 0.291 0.000 1.039 204 L CB 0.559 42.762 42.059 0.241 0.000 1.438 204 L HN 0.711 nan 8.230 nan 0.000 0.619 205 G N -0.536 108.534 108.800 0.450 0.000 2.313 205 G HA2 0.419 4.379 3.960 0.000 0.000 0.296 205 G HA3 0.419 4.379 3.960 0.000 0.000 0.296 205 G C -2.522 172.767 174.900 0.649 0.000 1.356 205 G CA -0.113 45.246 45.100 0.432 0.000 0.833 205 G HN 0.546 nan 8.290 nan 0.000 0.552 206 W N -1.219 120.254 121.300 0.288 0.000 2.988 206 W HA 0.909 5.570 4.660 0.000 0.000 0.355 206 W C 0.107 176.462 176.519 -0.273 0.000 1.233 206 W CA -0.797 56.527 57.345 -0.035 0.000 1.176 206 W CB 1.066 30.422 29.460 -0.174 0.000 1.477 206 W HN 1.847 nan 8.180 nan 0.000 0.582 207 G N 0.109 108.576 108.800 -0.555 0.000 2.340 207 G HA2 0.504 4.464 3.960 0.000 0.000 0.299 207 G HA3 0.504 4.464 3.960 0.000 0.000 0.299 207 G C -2.330 172.148 174.900 -0.703 0.000 1.291 207 G CA -0.980 43.816 45.100 -0.506 0.000 0.841 207 G HN 0.760 nan 8.290 nan 0.000 0.500 208 I N 0.523 120.989 120.570 -0.173 0.000 2.466 208 I HA 0.503 4.673 4.170 0.000 0.000 0.289 208 I C -0.703 175.565 176.117 0.252 0.000 1.026 208 I CA -0.550 60.760 61.300 0.018 0.000 1.078 208 I CB 1.716 39.718 38.000 0.003 0.000 1.249 208 I HN 0.743 nan 8.210 nan 0.000 0.429 209 E N 6.676 127.082 120.200 0.343 0.000 2.207 209 E HA 0.316 4.666 4.350 0.000 0.000 0.250 209 E C -0.714 175.961 176.600 0.124 0.000 0.890 209 E CA -0.324 56.212 56.400 0.226 0.000 0.749 209 E CB 0.470 30.276 29.700 0.177 0.000 1.193 209 E HN 0.537 nan 8.360 nan 0.000 0.423 210 N N 3.731 122.478 118.700 0.079 0.000 2.756 210 N HA -0.215 4.525 4.740 0.000 0.000 0.248 210 N C 0.567 176.105 175.510 0.047 0.000 1.062 210 N CA 1.512 54.592 53.050 0.050 0.000 0.696 210 N CB -1.376 37.135 38.487 0.040 0.000 0.946 210 N HN 0.983 nan 8.380 nan 0.000 0.548 211 G N -2.993 105.835 108.800 0.046 0.000 2.299 211 G HA2 -0.341 3.619 3.960 0.000 0.000 0.237 211 G HA3 -0.341 3.619 3.960 0.000 0.000 0.237 211 G C 0.025 174.944 174.900 0.032 0.000 1.027 211 G CA 0.220 45.338 45.100 0.030 0.000 0.619 211 G HN 0.616 nan 8.290 nan 0.000 0.513 212 V N 4.337 124.287 119.914 0.060 0.000 2.432 212 V HA 0.472 4.592 4.120 0.000 0.000 0.271 212 V C -1.352 174.796 176.094 0.090 0.000 1.046 212 V CA -1.187 61.154 62.300 0.067 0.000 0.945 212 V CB 1.333 33.209 31.823 0.088 0.000 0.992 212 V HN 0.329 nan 8.190 nan 0.000 0.471 213 P HA 0.342 nan 4.420 nan 0.000 0.279 213 P C -1.463 175.766 177.300 -0.118 0.000 1.239 213 P CA 0.012 63.026 63.100 -0.142 0.000 0.789 213 P CB 0.898 32.473 31.700 -0.208 0.000 0.933 214 Y N -0.612 119.616 120.300 -0.119 0.000 2.677 214 Y HA 0.721 5.271 4.550 -0.000 0.000 0.334 214 Y C -1.650 174.202 175.900 -0.080 0.000 1.154 214 Y CA -1.663 56.391 58.100 -0.076 0.000 1.070 214 Y CB 0.757 39.258 38.460 0.068 0.000 1.294 214 Y HN 0.284 nan 8.280 nan 0.000 0.475 215 W N 2.135 123.632 121.300 0.328 0.000 2.520 215 W HA 0.608 5.268 4.660 0.000 0.000 0.323 215 W C -1.073 175.637 176.519 0.317 0.000 1.062 215 W CA -0.963 56.540 57.345 0.264 0.000 1.215 215 W CB 1.924 31.454 29.460 0.116 0.000 1.340 215 W HN 0.512 nan 8.180 nan 0.000 0.516 216 L N 4.715 126.271 121.223 0.555 0.000 2.281 216 L HA 0.574 4.915 4.340 0.000 0.000 0.285 216 L C -0.629 176.305 176.870 0.107 0.000 1.074 216 L CA -0.237 54.776 54.840 0.287 0.000 0.817 216 L CB 0.187 42.405 42.059 0.264 0.000 1.168 216 L HN 0.228 nan 8.230 nan 0.000 0.434 217 V N 4.302 124.120 119.914 -0.161 0.000 2.823 217 V HA 0.818 4.938 4.120 0.000 0.000 0.312 217 V C -0.127 175.873 176.094 -0.157 0.000 1.072 217 V CA -0.635 61.430 62.300 -0.392 0.000 0.937 217 V CB 1.696 32.809 31.823 -1.184 0.000 1.013 217 V HN 0.923 nan 8.190 nan 0.000 0.430 218 A N 2.671 125.463 122.820 -0.047 0.000 2.258 218 A HA 0.680 5.000 4.320 0.000 0.000 0.316 218 A C -0.238 177.318 177.584 -0.046 0.000 1.279 218 A CA -0.420 51.557 52.037 -0.100 0.000 0.876 218 A CB 0.420 19.331 19.000 -0.148 0.000 1.170 218 A HN 0.738 nan 8.150 nan 0.000 0.520 219 N N 0.870 119.586 118.700 0.027 0.000 2.434 219 N HA 0.357 5.097 4.740 0.000 0.000 0.266 219 N C 0.413 175.773 175.510 -0.250 0.000 1.223 219 N CA 0.218 53.179 53.050 -0.147 0.000 0.972 219 N CB 1.256 39.525 38.487 -0.363 0.000 1.207 219 N HN 0.555 nan 8.380 nan 0.000 0.525 220 S N 0.270 115.731 115.700 -0.399 0.000 2.457 220 S HA 0.274 4.745 4.470 0.000 0.000 0.237 220 S C -0.508 173.907 174.600 -0.309 0.000 1.213 220 S CA -0.714 57.280 58.200 -0.343 0.000 1.218 220 S CB -0.536 62.413 63.200 -0.418 0.000 0.922 220 S HN 0.520 nan 8.310 nan 0.000 0.488 221 W N 2.383 123.389 121.300 -0.490 0.000 2.764 221 W HA 0.509 5.169 4.660 0.000 0.000 0.427 221 W C 0.673 177.145 176.519 -0.078 0.000 0.896 221 W CA -1.617 55.342 57.345 -0.643 0.000 2.307 221 W CB -1.376 27.619 29.460 -0.774 0.000 1.192 221 W HN 0.478 nan 8.180 nan 0.000 0.731 222 N N -0.121 118.654 118.700 0.125 0.000 6.259 222 N HA -0.241 4.499 4.740 0.000 0.000 0.399 222 N C 0.821 176.441 175.510 0.184 0.000 1.019 222 N CA 1.368 54.502 53.050 0.140 0.000 2.057 222 N CB -0.607 37.977 38.487 0.162 0.000 0.704 222 N HN 0.117 nan 8.380 nan 0.000 0.552 223 A N 0.290 123.194 122.820 0.141 0.000 2.218 223 A HA -0.039 4.281 4.320 0.000 0.000 0.209 223 A C 1.188 178.867 177.584 0.157 0.000 1.168 223 A CA 1.552 53.676 52.037 0.145 0.000 0.804 223 A CB -0.185 18.883 19.000 0.113 0.000 0.834 223 A HN 0.691 nan 8.150 nan 0.000 0.482 224 D N -2.196 118.301 120.400 0.161 0.000 2.349 224 D HA -0.036 4.604 4.640 0.000 0.000 0.224 224 D C 0.283 176.675 176.300 0.153 0.000 1.029 224 D CA -0.256 53.820 54.000 0.127 0.000 0.879 224 D CB -0.375 40.481 40.800 0.093 0.000 0.906 224 D HN 0.543 nan 8.370 nan 0.000 0.528 225 W N 1.676 123.052 121.300 0.127 0.000 2.417 225 W HA 0.473 5.133 4.660 0.000 0.000 0.317 225 W C 0.997 177.621 176.519 0.176 0.000 1.121 225 W CA 1.026 58.471 57.345 0.166 0.000 1.208 225 W CB 1.032 30.653 29.460 0.269 0.000 1.253 225 W HN 0.279 nan 8.180 nan 0.000 0.533 226 G N 4.128 112.243 108.800 -1.143 0.000 2.539 226 G HA2 -0.342 3.618 3.960 0.000 0.000 0.256 226 G HA3 -0.342 3.618 3.960 0.000 0.000 0.256 226 G C -0.534 174.222 174.900 -0.240 0.000 1.233 226 G CA 0.374 44.905 45.100 -0.948 0.000 0.936 226 G HN 0.731 nan 8.290 nan 0.000 0.571 227 D N 2.055 122.502 120.400 0.078 0.000 2.524 227 D HA 0.383 5.023 4.640 0.000 0.000 0.222 227 D C 0.929 177.383 176.300 0.257 0.000 1.142 227 D CA 0.142 54.224 54.000 0.136 0.000 0.973 227 D CB -1.203 39.720 40.800 0.205 0.000 1.025 227 D HN 0.494 nan 8.370 nan 0.000 0.519 228 N N 2.510 121.328 118.700 0.196 0.000 2.780 228 N HA -0.170 4.570 4.740 0.000 0.000 0.248 228 N C 1.037 176.732 175.510 0.308 0.000 1.102 228 N CA 1.139 54.342 53.050 0.256 0.000 0.697 228 N CB -1.347 37.322 38.487 0.302 0.000 1.028 228 N HN 0.695 nan 8.380 nan 0.000 0.554 229 G N -2.089 106.885 108.800 0.291 0.000 2.253 229 G HA2 -0.339 3.621 3.960 0.000 0.000 0.251 229 G HA3 -0.339 3.621 3.960 0.000 0.000 0.251 229 G C 0.104 175.182 174.900 0.297 0.000 0.998 229 G CA 0.527 45.793 45.100 0.276 0.000 0.621 229 G HN 0.393 nan 8.290 nan 0.000 0.524 230 F N 0.388 120.552 119.950 0.357 0.000 2.457 230 F HA 0.803 5.331 4.527 0.000 0.000 0.330 230 F C 0.522 176.610 175.800 0.481 0.000 1.069 230 F CA -0.467 57.729 58.000 0.328 0.000 1.009 230 F CB 1.254 40.353 39.000 0.165 0.000 1.276 230 F HN 0.243 nan 8.300 nan 0.000 0.492 231 F N -1.451 118.699 119.950 0.333 0.000 2.686 231 F HA 0.707 5.234 4.527 0.000 0.000 0.311 231 F C -1.835 173.992 175.800 0.045 0.000 1.128 231 F CA -1.514 56.479 58.000 -0.010 0.000 0.946 231 F CB 1.431 40.118 39.000 -0.521 0.000 1.336 231 F HN 0.219 nan 8.300 nan 0.000 0.457 232 K N 2.279 122.778 120.400 0.166 0.000 2.207 232 K HA 0.741 5.061 4.320 0.000 0.000 0.255 232 K C -1.515 175.290 176.600 0.342 0.000 0.941 232 K CA -0.853 55.506 56.287 0.120 0.000 0.825 232 K CB 2.880 35.269 32.500 -0.184 0.000 1.119 232 K HN 0.803 nan 8.250 nan 0.000 0.430 233 I N 2.603 123.397 120.570 0.374 0.000 2.582 233 I HA 0.219 4.389 4.170 0.000 0.000 0.292 233 I C -0.600 175.729 176.117 0.353 0.000 1.066 233 I CA -1.162 60.402 61.300 0.441 0.000 1.053 233 I CB 1.277 39.556 38.000 0.465 0.000 1.241 233 I HN 0.593 nan 8.210 nan 0.000 0.421 234 L N 6.900 128.231 121.223 0.179 0.000 2.720 234 L HA -0.039 4.301 4.340 0.000 0.000 0.289 234 L C 0.070 177.022 176.870 0.136 0.000 1.232 234 L CA 1.025 55.902 54.840 0.061 0.000 0.915 234 L CB 0.012 41.946 42.059 -0.208 0.000 1.184 234 L HN 0.745 nan 8.230 nan 0.000 0.491 235 R N 3.227 123.697 120.500 -0.050 0.000 2.604 235 R HA 0.541 4.881 4.340 0.000 0.000 0.287 235 R C 0.717 176.926 176.300 -0.151 0.000 0.970 235 R CA 0.387 56.315 56.100 -0.288 0.000 0.946 235 R CB 1.404 31.081 30.300 -1.037 0.000 1.127 235 R HN 0.801 nan 8.270 nan 0.000 0.473 236 G N 2.306 111.083 108.800 -0.037 0.000 2.213 236 G HA2 -0.274 3.686 3.960 0.000 0.000 0.236 236 G HA3 -0.274 3.686 3.960 0.000 0.000 0.236 236 G C -0.060 174.876 174.900 0.059 0.000 0.991 236 G CA 0.431 45.520 45.100 -0.019 0.000 0.629 236 G HN 0.702 nan 8.290 nan 0.000 0.517 237 E N 0.301 120.575 120.200 0.123 0.000 3.846 237 E HA 0.320 4.670 4.350 0.000 0.000 0.216 237 E C 0.525 177.236 176.600 0.185 0.000 1.092 237 E CA -0.083 56.399 56.400 0.137 0.000 1.370 237 E CB -0.804 28.974 29.700 0.130 0.000 1.227 237 E HN 0.382 nan 8.360 nan 0.000 0.442 238 N N 2.002 120.818 118.700 0.193 0.000 2.685 238 N HA -0.252 4.488 4.740 0.000 0.000 0.251 238 N C -0.391 175.253 175.510 0.222 0.000 1.020 238 N CA 0.223 53.388 53.050 0.192 0.000 0.762 238 N CB -0.739 37.820 38.487 0.121 0.000 0.958 238 N HN 0.533 nan 8.380 nan 0.000 0.539 239 H N 0.097 119.286 119.070 0.197 0.000 3.070 239 H HA -0.038 4.518 4.556 0.000 0.000 0.313 239 H C 1.196 176.691 175.328 0.277 0.000 0.997 239 H CA 1.497 57.681 56.048 0.226 0.000 1.438 239 H CB 0.384 30.293 29.762 0.245 0.000 1.455 239 H HN 0.514 nan 8.280 nan 0.000 0.575 240 C N 3.111 122.453 119.300 0.071 0.000 4.184 240 C HA -0.222 4.238 4.460 0.000 0.000 0.295 240 C C 1.669 176.778 174.990 0.199 0.000 1.477 240 C CA 1.051 60.188 59.018 0.199 0.000 2.037 240 C CB -2.554 25.442 27.740 0.427 0.000 1.282 240 C HN 1.206 nan 8.230 nan 0.000 0.783 241 G N -0.956 107.940 108.800 0.159 0.000 2.148 241 G HA2 -0.317 3.643 3.960 0.000 0.000 0.254 241 G HA3 -0.317 3.643 3.960 0.000 0.000 0.254 241 G C 0.510 175.496 174.900 0.143 0.000 0.981 241 G CA 0.434 45.608 45.100 0.122 0.000 0.670 241 G HN 0.874 nan 8.290 nan 0.000 0.528 242 I N 0.656 121.348 120.570 0.203 0.000 2.315 242 I HA -0.033 4.137 4.170 0.000 0.000 0.251 242 I C 1.964 178.089 176.117 0.013 0.000 1.125 242 I CA 2.363 63.740 61.300 0.128 0.000 1.392 242 I CB -0.032 38.068 38.000 0.167 0.000 1.065 242 I HN 0.414 nan 8.210 nan 0.000 0.424 243 E N -1.118 119.132 120.200 0.083 0.000 2.437 243 E HA 0.095 4.445 4.350 0.000 0.000 0.189 243 E C 1.799 178.411 176.600 0.020 0.000 1.054 243 E CA 0.175 56.599 56.400 0.041 0.000 0.874 243 E CB 0.202 29.992 29.700 0.150 0.000 1.011 243 E HN 0.330 nan 8.360 nan 0.000 0.474 244 S N 0.381 116.095 115.700 0.023 0.000 2.499 244 S HA 0.077 4.548 4.470 0.000 0.000 0.225 244 S C 0.674 175.274 174.600 -0.000 0.000 1.050 244 S CA 0.197 58.407 58.200 0.018 0.000 0.928 244 S CB 0.325 63.543 63.200 0.030 0.000 0.803 244 S HN 0.121 nan 8.310 nan 0.000 0.506 245 E N 1.432 121.628 120.200 -0.006 0.000 3.659 245 E HA 0.272 4.622 4.350 0.000 0.000 0.217 245 E C -1.127 175.449 176.600 -0.040 0.000 1.141 245 E CA -0.095 56.298 56.400 -0.012 0.000 1.340 245 E CB 0.485 30.191 29.700 0.011 0.000 1.295 245 E HN 0.238 nan 8.360 nan 0.000 0.434 246 I N 2.111 122.639 120.570 -0.071 0.000 2.312 246 I HA 0.254 4.424 4.170 0.000 0.000 0.291 246 I C 0.086 176.107 176.117 -0.161 0.000 1.031 246 I CA -0.504 60.724 61.300 -0.120 0.000 1.293 246 I CB 0.750 38.672 38.000 -0.130 0.000 1.403 246 I HN -0.038 nan 8.210 nan 0.000 0.484 247 V N 5.367 125.123 119.914 -0.264 0.000 2.864 247 V HA 0.978 5.098 4.120 0.000 0.000 0.314 247 V C 0.203 175.718 176.094 -0.966 0.000 1.073 247 V CA -0.480 61.510 62.300 -0.516 0.000 0.956 247 V CB 1.867 33.389 31.823 -0.502 0.000 1.023 247 V HN 0.983 nan 8.190 nan 0.000 0.435 248 A N 1.528 123.528 122.820 -1.365 0.000 2.457 248 A HA 1.018 5.338 4.320 0.000 0.000 0.305 248 A C -0.395 176.285 177.584 -1.506 0.000 1.110 248 A CA -0.127 50.946 52.037 -1.607 0.000 0.616 248 A CB 1.251 19.821 19.000 -0.717 0.000 1.371 248 A HN 2.117 nan 8.150 nan 0.000 0.525 249 G N -0.973 107.307 108.800 -0.867 0.000 2.377 249 G HA2 0.566 4.526 3.960 0.000 0.000 0.297 249 G HA3 0.566 4.526 3.960 0.000 0.000 0.297 249 G C -1.882 173.213 174.900 0.324 0.000 1.547 249 G CA -0.508 44.538 45.100 -0.090 0.000 0.833 249 G HN 0.885 nan 8.290 nan 0.000 0.583 250 I N 1.110 121.887 120.570 0.345 0.000 2.433 250 I HA 0.406 4.577 4.170 0.000 0.000 0.292 250 I C -2.370 173.798 176.117 0.085 0.000 1.001 250 I CA -2.756 58.676 61.300 0.220 0.000 1.119 250 I CB 1.757 39.892 38.000 0.224 0.000 1.289 250 I HN 0.112 nan 8.210 nan 0.000 0.438 251 P HA 0.219 nan 4.420 nan 0.000 0.271 251 P C -0.262 176.903 177.300 -0.223 0.000 1.216 251 P CA -0.443 62.606 63.100 -0.085 0.000 0.776 251 P CB 0.635 32.365 31.700 0.049 0.000 0.881 252 R N 1.961 122.389 120.500 -0.120 0.000 2.537 252 R HA 0.218 4.558 4.340 0.000 0.000 0.280 252 R C 0.264 176.611 176.300 0.079 0.000 1.058 252 R CA 0.364 56.442 56.100 -0.036 0.000 1.057 252 R CB 0.054 30.351 30.300 -0.006 0.000 0.973 252 R HN 0.444 nan 8.270 nan 0.000 0.438 253 T N 0.000 114.607 114.554 0.088 0.000 3.816 253 T HA 0.000 4.350 4.350 0.000 0.000 0.228 253 T CA 0.000 62.165 62.100 0.108 0.000 1.349 253 T CB 0.000 68.896 68.868 0.046 0.000 0.612 253 T HN 0.000 nan 8.240 nan 0.000 0.658