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 2bog_1_X DATA FIRST_RESID 1 DATA SEQUENCE NDSPFYVNPN MSSAEWVRNN PNDPRTPVIR DRIASVPQGT WFAHHNPGQI DATA SEQUENCE TGQVDALMSA AQAAGKIPIL VVSNAPGRDc XXXXXXGAPS HSAYRSWIDE DATA SEQUENCE FAAGLKNRPA YIIVEPDLIS LMSScMQHVQ QEVLETMAYA GKALKAGSSQ DATA SEQUENCE ARIYFDAGHS AWHSPAQMAS WLQQADISNS AHGIATNTSN YRWTADEVAY DATA SEQUENCE AKAVLSAIGN PSLRAVIDTS RNGNGPAGNE WcDPSGRAIG TPSTTNTGDP DATA SEQUENCE MIDAFLWIKL PGEADGcIAG AGQFVPQAAY EMAIAA 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.500 175.510 -0.017 0.000 1.280 1 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 1 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 2 D N 0.657 121.044 120.400 -0.021 0.000 2.289 2 D HA 0.021 4.802 4.640 0.236 0.000 0.207 2 D C 0.495 176.773 176.300 -0.037 0.000 0.966 2 D CA 0.689 54.674 54.000 -0.025 0.000 0.868 2 D CB 0.095 40.884 40.800 -0.019 0.000 0.943 2 D HN 0.412 nan 8.370 nan 0.000 0.514 3 S N 1.503 117.184 115.700 -0.030 0.000 2.593 3 S HA 0.119 4.731 4.470 0.236 0.000 0.269 3 S C -1.697 172.833 174.600 -0.116 0.000 1.334 3 S CA -0.953 57.223 58.200 -0.041 0.000 1.015 3 S CB 1.936 65.167 63.200 0.053 0.000 0.912 3 S HN -0.139 nan 8.310 nan 0.000 0.541 4 P HA 0.181 nan 4.420 nan 0.000 0.245 4 P C -0.413 176.611 177.300 -0.459 0.000 1.212 4 P CA 0.195 63.050 63.100 -0.409 0.000 0.774 4 P CB -0.212 31.145 31.700 -0.571 0.000 0.999 5 F N -0.388 119.529 119.950 -0.054 0.000 2.377 5 F HA 0.313 4.979 4.527 0.232 0.000 0.328 5 F C 0.969 176.806 175.800 0.061 0.000 1.094 5 F CA -1.233 56.749 58.000 -0.030 0.000 1.093 5 F CB 0.049 39.006 39.000 -0.071 0.000 1.214 5 F HN -0.188 nan 8.300 nan 0.000 0.518 6 Y N 1.808 122.209 120.300 0.169 0.000 2.335 6 Y HA 0.458 5.148 4.550 0.235 0.000 0.331 6 Y C -0.555 175.406 175.900 0.101 0.000 1.094 6 Y CA -0.943 57.218 58.100 0.103 0.000 1.253 6 Y CB 0.656 39.179 38.460 0.104 0.000 1.203 6 Y HN 0.263 nan 8.280 nan 0.000 0.508 7 V N 7.396 127.078 119.914 -0.387 0.000 2.348 7 V HA 0.111 4.373 4.120 0.236 0.000 0.270 7 V C -0.035 175.548 176.094 -0.851 0.000 1.037 7 V CA -0.967 61.083 62.300 -0.416 0.000 0.872 7 V CB 0.516 32.215 31.823 -0.208 0.000 1.002 7 V HN 0.739 nan 8.190 nan 0.000 0.464 8 N N 7.599 125.914 118.700 -0.642 0.000 2.405 8 N HA 0.224 5.106 4.740 0.236 0.000 0.260 8 N C -1.656 173.741 175.510 -0.187 0.000 1.152 8 N CA -1.899 50.874 53.050 -0.461 0.000 0.948 8 N CB 1.826 40.292 38.487 -0.036 0.000 1.111 8 N HN 0.262 nan 8.380 nan 0.000 0.485 9 P HA -0.001 nan 4.420 nan 0.000 0.225 9 P C 0.087 177.380 177.300 -0.011 0.000 1.148 9 P CA 1.090 64.159 63.100 -0.052 0.000 0.779 9 P CB 0.197 31.887 31.700 -0.016 0.000 0.780 10 N N -0.726 117.985 118.700 0.018 0.000 2.461 10 N HA 0.060 4.942 4.740 0.236 0.000 0.188 10 N C 0.838 176.362 175.510 0.023 0.000 1.134 10 N CA -0.224 52.846 53.050 0.034 0.000 0.878 10 N CB -0.295 38.232 38.487 0.066 0.000 0.972 10 N HN 0.275 nan 8.380 nan 0.000 0.456 11 M N -0.566 119.038 119.600 0.007 0.000 2.245 11 M HA 0.205 4.827 4.480 0.236 0.000 0.330 11 M C 0.860 177.133 176.300 -0.046 0.000 1.098 11 M CA 0.219 55.521 55.300 0.002 0.000 1.172 11 M CB 0.895 33.507 32.600 0.019 0.000 1.467 11 M HN -0.225 nan 8.290 nan 0.000 0.454 12 S N 1.250 116.915 115.700 -0.057 0.000 2.399 12 S HA -0.153 4.459 4.470 0.236 0.000 0.231 12 S C 1.932 176.306 174.600 -0.377 0.000 1.022 12 S CA 1.778 59.916 58.200 -0.104 0.000 0.983 12 S CB -0.477 62.722 63.200 -0.001 0.000 0.803 12 S HN 0.941 nan 8.310 nan 0.000 0.480 13 S N 2.242 117.590 115.700 -0.588 0.000 2.383 13 S HA 0.046 4.658 4.470 0.236 0.000 0.227 13 S C 2.047 176.461 174.600 -0.309 0.000 1.026 13 S CA 0.803 58.430 58.200 -0.954 0.000 0.981 13 S CB -0.568 62.278 63.200 -0.590 0.000 0.818 13 S HN 0.505 nan 8.310 nan 0.000 0.472 14 A N 1.851 124.584 122.820 -0.146 0.000 1.898 14 A HA -0.060 4.401 4.320 0.236 0.000 0.216 14 A C 2.193 179.760 177.584 -0.028 0.000 1.181 14 A CA 1.535 53.544 52.037 -0.048 0.000 0.620 14 A CB -0.867 18.110 19.000 -0.038 0.000 0.819 14 A HN 0.693 nan 8.150 nan 0.000 0.442 15 E N -1.501 118.677 120.200 -0.037 0.000 2.077 15 E HA -0.258 4.234 4.350 0.236 0.000 0.193 15 E C 1.790 178.393 176.600 0.006 0.000 0.989 15 E CA 1.434 57.827 56.400 -0.012 0.000 0.800 15 E CB -0.303 29.399 29.700 0.004 0.000 0.746 15 E HN 0.761 nan 8.360 nan 0.000 0.452 16 W N 0.441 121.648 121.300 -0.156 0.000 2.358 16 W HA -0.212 4.590 4.660 0.237 0.000 0.303 16 W C 2.002 178.499 176.519 -0.035 0.000 1.208 16 W CA 1.600 58.897 57.345 -0.080 0.000 1.274 16 W CB -0.366 29.033 29.460 -0.102 0.000 1.138 16 W HN -0.079 nan 8.180 nan 0.000 0.515 17 V N 1.381 121.378 119.914 0.138 0.000 2.332 17 V HA -0.337 3.924 4.120 0.236 0.000 0.248 17 V C 2.464 178.469 176.094 -0.147 0.000 1.055 17 V CA 2.356 64.663 62.300 0.011 0.000 1.038 17 V CB -0.870 31.029 31.823 0.127 0.000 0.651 17 V HN 0.182 nan 8.190 nan 0.000 0.450 18 R N 0.059 120.498 120.500 -0.102 0.000 2.096 18 R HA -0.144 4.338 4.340 0.236 0.000 0.235 18 R C 1.967 178.171 176.300 -0.160 0.000 1.127 18 R CA 1.868 57.906 56.100 -0.104 0.000 0.968 18 R CB -0.420 29.843 30.300 -0.062 0.000 0.861 18 R HN 0.636 nan 8.270 nan 0.000 0.440 19 N N -0.097 118.467 118.700 -0.227 0.000 2.463 19 N HA -0.042 4.840 4.740 0.236 0.000 0.181 19 N C -0.281 175.010 175.510 -0.365 0.000 1.078 19 N CA 0.427 53.326 53.050 -0.250 0.000 0.902 19 N CB 0.246 38.601 38.487 -0.220 0.000 0.970 19 N HN 0.167 nan 8.380 nan 0.000 0.451 20 N N -0.196 118.179 118.700 -0.543 0.000 2.642 20 N HA 0.120 5.001 4.740 0.236 0.000 0.308 20 N C -2.174 173.093 175.510 -0.405 0.000 1.914 20 N CA -0.973 51.710 53.050 -0.612 0.000 0.893 20 N CB 1.291 39.012 38.487 -1.278 0.000 1.322 20 N HN 0.091 nan 8.380 nan 0.000 0.490 21 P HA -0.137 nan 4.420 nan 0.000 0.220 21 P C 0.092 177.338 177.300 -0.090 0.000 1.148 21 P CA 1.298 64.317 63.100 -0.134 0.000 0.803 21 P CB 0.275 31.918 31.700 -0.095 0.000 0.782 22 N N -0.715 117.928 118.700 -0.096 0.000 2.336 22 N HA -0.008 4.874 4.740 0.236 0.000 0.189 22 N C 0.642 176.130 175.510 -0.038 0.000 1.113 22 N CA -0.287 52.731 53.050 -0.054 0.000 0.858 22 N CB 0.033 38.491 38.487 -0.049 0.000 0.970 22 N HN 0.141 nan 8.380 nan 0.000 0.471 23 D N 1.870 122.239 120.400 -0.052 0.000 2.414 23 D HA -0.004 4.778 4.640 0.236 0.000 0.242 23 D C -1.354 174.971 176.300 0.042 0.000 1.129 23 D CA -1.520 52.489 54.000 0.014 0.000 0.885 23 D CB 1.381 42.225 40.800 0.074 0.000 1.198 23 D HN 0.085 nan 8.370 nan 0.000 0.437 24 P HA -0.077 nan 4.420 nan 0.000 0.225 24 P C 0.786 178.059 177.300 -0.045 0.000 1.148 24 P CA 0.812 63.901 63.100 -0.017 0.000 0.779 24 P CB 0.296 31.965 31.700 -0.053 0.000 0.780 25 R N -1.134 119.329 120.500 -0.061 0.000 2.297 25 R HA 0.114 4.596 4.340 0.236 0.000 0.197 25 R C 2.093 178.527 176.300 0.224 0.000 0.943 25 R CA 0.633 56.668 56.100 -0.109 0.000 1.038 25 R CB -0.642 29.482 30.300 -0.293 0.000 0.957 25 R HN 0.117 nan 8.270 nan 0.000 0.484 26 T N 1.591 116.305 114.554 0.265 0.000 2.746 26 T HA -0.052 4.440 4.350 0.236 0.000 0.267 26 T C -1.049 173.786 174.700 0.225 0.000 1.039 26 T CA 1.074 63.362 62.100 0.313 0.000 1.142 26 T CB -0.691 68.276 68.868 0.165 0.000 0.866 26 T HN 0.136 nan 8.240 nan 0.000 0.444 27 P HA -0.048 nan 4.420 nan 0.000 0.215 27 P C 1.658 179.059 177.300 0.169 0.000 1.157 27 P CA 0.654 63.838 63.100 0.140 0.000 0.874 27 P CB -0.176 31.592 31.700 0.113 0.000 0.790 28 V N -0.594 119.455 119.914 0.225 0.000 2.307 28 V HA -0.212 4.050 4.120 0.236 0.000 0.245 28 V C 2.363 178.594 176.094 0.228 0.000 1.045 28 V CA 1.575 64.011 62.300 0.227 0.000 1.024 28 V CB -1.016 30.987 31.823 0.301 0.000 0.651 28 V HN 0.035 nan 8.190 nan 0.000 0.449 29 I N -0.313 120.431 120.570 0.290 0.000 2.226 29 I HA -0.273 4.039 4.170 0.236 0.000 0.245 29 I C 2.738 178.995 176.117 0.233 0.000 1.100 29 I CA 1.813 63.281 61.300 0.280 0.000 1.374 29 I CB -0.453 37.748 38.000 0.335 0.000 1.057 29 I HN 0.243 nan 8.210 nan 0.000 0.413 30 R N 0.993 121.622 120.500 0.215 0.000 2.080 30 R HA -0.209 4.273 4.340 0.236 0.000 0.236 30 R C 1.744 178.113 176.300 0.115 0.000 1.137 30 R CA 2.237 58.427 56.100 0.149 0.000 0.943 30 R CB -0.164 30.211 30.300 0.124 0.000 0.846 30 R HN 0.302 nan 8.270 nan 0.000 0.431 31 D N -0.550 119.918 120.400 0.115 0.000 2.249 31 D HA -0.044 4.737 4.640 0.236 0.000 0.205 31 D C 1.736 178.087 176.300 0.086 0.000 0.962 31 D CA 0.919 54.969 54.000 0.084 0.000 0.860 31 D CB 0.115 40.962 40.800 0.078 0.000 0.955 31 D HN 0.321 nan 8.370 nan 0.000 0.505 32 R N -0.637 119.938 120.500 0.125 0.000 2.254 32 R HA 0.330 4.812 4.340 0.236 0.000 0.193 32 R C 1.673 178.121 176.300 0.247 0.000 0.929 32 R CA 0.178 56.370 56.100 0.152 0.000 1.038 32 R CB 1.144 31.534 30.300 0.150 0.000 1.009 32 R HN 0.177 nan 8.270 nan 0.000 0.512 33 I N -0.755 119.967 120.570 0.253 0.000 3.650 33 I HA 0.122 4.434 4.170 0.236 0.000 0.261 33 I C 1.922 178.190 176.117 0.251 0.000 1.154 33 I CA 0.332 61.858 61.300 0.377 0.000 1.418 33 I CB -0.022 38.182 38.000 0.339 0.000 1.539 33 I HN -0.043 nan 8.210 nan 0.000 0.449 34 A N 0.775 123.691 122.820 0.159 0.000 2.121 34 A HA -0.128 4.333 4.320 0.236 0.000 0.218 34 A C 2.186 179.794 177.584 0.040 0.000 1.154 34 A CA 1.763 53.850 52.037 0.084 0.000 0.679 34 A CB -0.611 18.425 19.000 0.061 0.000 0.795 34 A HN 0.520 nan 8.150 nan 0.000 0.458 35 S N -1.191 114.529 115.700 0.034 0.000 2.593 35 S HA 0.241 4.853 4.470 0.236 0.000 0.217 35 S C 0.309 174.871 174.600 -0.064 0.000 0.966 35 S CA 0.044 58.237 58.200 -0.012 0.000 0.914 35 S CB -0.327 62.872 63.200 -0.002 0.000 0.776 35 S HN 0.084 nan 8.310 nan 0.000 0.523 36 V N 3.683 123.540 119.914 -0.095 0.000 2.439 36 V HA 0.416 4.677 4.120 0.236 0.000 0.282 36 V C -2.515 173.491 176.094 -0.147 0.000 1.039 36 V CA -2.288 59.858 62.300 -0.257 0.000 0.913 36 V CB 1.097 32.490 31.823 -0.716 0.000 0.983 36 V HN 0.148 nan 8.190 nan 0.000 0.460 37 P HA 0.192 nan 4.420 nan 0.000 0.264 37 P C -0.722 176.599 177.300 0.036 0.000 1.193 37 P CA 0.222 63.312 63.100 -0.016 0.000 0.763 37 P CB 0.350 32.092 31.700 0.070 0.000 0.810 38 Q N 0.903 120.778 119.800 0.124 0.000 2.495 38 Q HA 0.576 5.058 4.340 0.236 0.000 0.287 38 Q C 0.187 176.327 176.000 0.232 0.000 1.078 38 Q CA -1.089 54.855 55.803 0.236 0.000 0.793 38 Q CB 1.824 30.745 28.738 0.305 0.000 1.459 38 Q HN 0.456 nan 8.270 nan 0.000 0.422 39 G N 0.450 109.419 108.800 0.282 0.000 2.414 39 G HA2 0.216 4.318 3.960 0.236 0.000 0.236 39 G HA3 0.216 4.318 3.960 0.236 0.000 0.236 39 G C -0.593 174.523 174.900 0.361 0.000 1.293 39 G CA 0.074 45.335 45.100 0.268 0.000 0.869 39 G HN 0.354 nan 8.290 nan 0.000 0.556 40 T N 2.152 116.886 114.554 0.300 0.000 2.758 40 T HA 0.328 4.820 4.350 0.236 0.000 0.285 40 T C -0.775 174.042 174.700 0.194 0.000 0.981 40 T CA -0.117 62.148 62.100 0.275 0.000 0.965 40 T CB 0.713 69.732 68.868 0.252 0.000 0.927 40 T HN 0.462 nan 8.240 nan 0.000 0.448 41 W N 2.616 123.851 121.300 -0.108 0.000 2.438 41 W HA 0.606 5.406 4.660 0.233 0.000 0.324 41 W C -0.673 175.649 176.519 -0.329 0.000 1.119 41 W CA -1.159 56.156 57.345 -0.050 0.000 1.221 41 W CB 0.439 29.896 29.460 -0.005 0.000 1.253 41 W HN 0.528 nan 8.180 nan 0.000 0.555 42 F N 2.575 122.788 119.950 0.438 0.000 2.434 42 F HA 0.479 5.147 4.527 0.235 0.000 0.367 42 F C 0.632 176.664 175.800 0.386 0.000 1.093 42 F CA -0.722 57.570 58.000 0.486 0.000 1.085 42 F CB 1.004 40.425 39.000 0.701 0.000 1.322 42 F HN 0.516 nan 8.300 nan 0.000 0.452 43 A N 2.075 125.028 122.820 0.223 0.000 2.589 43 A HA 0.369 4.830 4.320 0.236 0.000 0.283 43 A C -0.453 176.987 177.584 -0.240 0.000 1.187 43 A CA -0.095 51.938 52.037 -0.007 0.000 0.957 43 A CB -0.483 18.494 19.000 -0.038 0.000 1.175 43 A HN 0.744 nan 8.150 nan 0.000 0.532 44 H N -1.098 118.083 119.070 0.184 0.000 2.572 44 H HA 0.415 5.113 4.556 0.237 0.000 0.359 44 H C -0.731 174.607 175.328 0.017 0.000 1.134 44 H CA -0.628 55.488 56.048 0.113 0.000 1.187 44 H CB 1.123 30.985 29.762 0.167 0.000 1.597 44 H HN 0.358 nan 8.280 nan 0.000 0.524 45 H N 3.125 122.172 119.070 -0.039 0.000 3.109 45 H HA 0.107 4.804 4.556 0.236 0.000 0.266 45 H C -0.382 174.975 175.328 0.049 0.000 1.334 45 H CA -0.931 54.985 56.048 -0.221 0.000 1.456 45 H CB -0.119 29.529 29.762 -0.189 0.000 1.587 45 H HN 0.594 nan 8.280 nan 0.000 0.500 46 N N 5.201 123.928 118.700 0.045 0.000 2.757 46 N HA 0.174 5.055 4.740 0.236 0.000 0.296 46 N C -3.222 172.401 175.510 0.188 0.000 1.874 46 N CA -1.949 51.182 53.050 0.136 0.000 0.885 46 N CB 0.657 39.298 38.487 0.256 0.000 1.242 46 N HN 0.307 nan 8.380 nan 0.000 0.488 47 P HA 0.147 nan 4.420 nan 0.000 0.266 47 P C 1.031 178.357 177.300 0.043 0.000 1.195 47 P CA 1.140 64.292 63.100 0.087 0.000 0.768 47 P CB 0.743 32.440 31.700 -0.004 0.000 0.838 48 G N 3.089 111.910 108.800 0.036 0.000 2.299 48 G HA2 -0.293 3.809 3.960 0.236 0.000 0.237 48 G HA3 -0.293 3.809 3.960 0.236 0.000 0.237 48 G C 0.913 175.825 174.900 0.019 0.000 1.027 48 G CA 0.419 45.531 45.100 0.019 0.000 0.619 48 G HN 0.509 nan 8.290 nan 0.000 0.513 49 Q N -0.671 119.156 119.800 0.045 0.000 2.378 49 Q HA 0.498 4.980 4.340 0.236 0.000 0.229 49 Q C 2.231 178.256 176.000 0.041 0.000 0.882 49 Q CA 0.601 56.435 55.803 0.051 0.000 0.936 49 Q CB 0.153 28.941 28.738 0.084 0.000 1.092 49 Q HN 0.530 nan 8.270 nan 0.000 0.535 50 I N 0.339 120.931 120.570 0.036 0.000 2.286 50 I HA -0.231 4.081 4.170 0.236 0.000 0.248 50 I C 1.554 177.530 176.117 -0.235 0.000 1.115 50 I CA 1.618 62.884 61.300 -0.056 0.000 1.392 50 I CB -0.296 37.617 38.000 -0.145 0.000 1.065 50 I HN 0.140 nan 8.210 nan 0.000 0.418 51 T N 0.191 114.623 114.554 -0.205 0.000 2.708 51 T HA -0.119 4.373 4.350 0.236 0.000 0.266 51 T C 1.820 176.406 174.700 -0.191 0.000 1.037 51 T CA 1.466 63.427 62.100 -0.232 0.000 1.146 51 T CB -1.080 67.697 68.868 -0.153 0.000 0.865 51 T HN 0.558 nan 8.240 nan 0.000 0.435 52 G N 0.794 109.529 108.800 -0.108 0.000 2.422 52 G HA2 -0.206 3.896 3.960 0.236 0.000 0.218 52 G HA3 -0.206 3.896 3.960 0.236 0.000 0.218 52 G C 1.525 176.391 174.900 -0.057 0.000 1.146 52 G CA 0.527 45.586 45.100 -0.068 0.000 0.769 52 G HN 0.487 nan 8.290 nan 0.000 0.547 53 Q N -0.247 119.530 119.800 -0.038 0.000 2.046 53 Q HA -0.046 4.435 4.340 0.236 0.000 0.200 53 Q C 2.867 178.838 176.000 -0.048 0.000 0.975 53 Q CA 1.307 57.136 55.803 0.043 0.000 0.836 53 Q CB -0.241 28.620 28.738 0.204 0.000 0.896 53 Q HN 0.384 nan 8.270 nan 0.000 0.428 54 V N 1.492 121.216 119.914 -0.317 0.000 2.295 54 V HA -0.256 4.005 4.120 0.236 0.000 0.246 54 V C 2.002 177.934 176.094 -0.270 0.000 1.049 54 V CA 2.028 64.023 62.300 -0.509 0.000 1.024 54 V CB -0.559 30.665 31.823 -0.999 0.000 0.648 54 V HN 0.390 nan 8.190 nan 0.000 0.447 55 D N 0.286 120.557 120.400 -0.214 0.000 2.123 55 D HA -0.162 4.620 4.640 0.236 0.000 0.196 55 D C 2.161 178.410 176.300 -0.085 0.000 0.992 55 D CA 1.750 55.667 54.000 -0.137 0.000 0.833 55 D CB -0.129 40.604 40.800 -0.112 0.000 0.954 55 D HN 0.370 nan 8.370 nan 0.000 0.455 56 A N 0.578 123.367 122.820 -0.052 0.000 1.877 56 A HA -0.129 4.333 4.320 0.236 0.000 0.216 56 A C 2.507 180.088 177.584 -0.005 0.000 1.186 56 A CA 1.415 53.446 52.037 -0.011 0.000 0.620 56 A CB -0.988 18.026 19.000 0.024 0.000 0.822 56 A HN 0.406 nan 8.150 nan 0.000 0.443 57 L N -1.054 120.177 121.223 0.013 0.000 2.017 57 L HA -0.188 4.293 4.340 0.236 0.000 0.208 57 L C 2.599 179.397 176.870 -0.120 0.000 1.073 57 L CA 1.594 56.447 54.840 0.023 0.000 0.745 57 L CB -0.237 41.908 42.059 0.143 0.000 0.894 57 L HN 0.310 nan 8.230 nan 0.000 0.432 58 M N -0.993 118.539 119.600 -0.114 0.000 2.159 58 M HA -0.177 4.444 4.480 0.236 0.000 0.263 58 M C 2.434 178.649 176.300 -0.141 0.000 1.063 58 M CA 1.457 56.674 55.300 -0.139 0.000 1.110 58 M CB -1.234 31.299 32.600 -0.113 0.000 1.374 58 M HN 0.252 nan 8.290 nan 0.000 0.411 59 S N 0.911 116.548 115.700 -0.104 0.000 2.356 59 S HA -0.044 4.567 4.470 0.236 0.000 0.223 59 S C 2.123 176.671 174.600 -0.087 0.000 1.032 59 S CA 1.314 59.467 58.200 -0.079 0.000 1.005 59 S CB -0.327 62.843 63.200 -0.049 0.000 0.867 59 S HN 0.573 nan 8.310 nan 0.000 0.449 60 A N 1.582 124.345 122.820 -0.095 0.000 1.902 60 A HA 0.109 4.571 4.320 0.236 0.000 0.217 60 A C 2.352 179.825 177.584 -0.185 0.000 1.181 60 A CA 1.728 53.725 52.037 -0.065 0.000 0.623 60 A CB -1.099 17.923 19.000 0.037 0.000 0.818 60 A HN 0.511 nan 8.150 nan 0.000 0.443 61 A N -1.067 121.443 122.820 -0.517 0.000 1.902 61 A HA -0.182 4.280 4.320 0.236 0.000 0.217 61 A C 2.154 179.606 177.584 -0.220 0.000 1.181 61 A CA 2.064 53.702 52.037 -0.665 0.000 0.623 61 A CB -0.508 17.976 19.000 -0.859 0.000 0.818 61 A HN 0.538 nan 8.150 nan 0.000 0.443 62 Q N -0.269 119.436 119.800 -0.159 0.000 2.119 62 Q HA -0.006 4.475 4.340 0.236 0.000 0.201 62 Q C 2.046 178.017 176.000 -0.048 0.000 0.972 62 Q CA 1.935 57.689 55.803 -0.082 0.000 0.847 62 Q CB -0.548 28.148 28.738 -0.069 0.000 0.903 62 Q HN 0.570 nan 8.270 nan 0.000 0.433 63 A N 0.038 122.834 122.820 -0.041 0.000 1.972 63 A HA -0.050 4.411 4.320 0.236 0.000 0.219 63 A C 2.175 179.766 177.584 0.010 0.000 1.169 63 A CA 1.658 53.689 52.037 -0.011 0.000 0.635 63 A CB -0.933 18.067 19.000 -0.000 0.000 0.810 63 A HN 0.481 nan 8.150 nan 0.000 0.446 64 A N -1.649 121.188 122.820 0.028 0.000 2.167 64 A HA 0.375 4.836 4.320 0.236 0.000 0.214 64 A C 1.871 179.479 177.584 0.040 0.000 1.151 64 A CA 1.285 53.363 52.037 0.069 0.000 0.735 64 A CB -1.012 18.095 19.000 0.178 0.000 0.802 64 A HN 1.926 nan 8.150 nan 0.000 0.467 65 G N -0.824 107.980 108.800 0.007 0.000 2.221 65 G HA2 -0.225 3.876 3.960 0.236 0.000 0.265 65 G HA3 -0.225 3.876 3.960 0.236 0.000 0.265 65 G C -0.020 174.872 174.900 -0.014 0.000 1.041 65 G CA 0.673 45.767 45.100 -0.010 0.000 0.807 65 G HN 0.445 nan 8.290 nan 0.000 0.502 66 K N -0.828 119.577 120.400 0.008 0.000 2.340 66 K HA 0.721 5.183 4.320 0.236 0.000 0.244 66 K C -0.298 176.308 176.600 0.010 0.000 0.973 66 K CA -1.158 55.145 56.287 0.027 0.000 0.828 66 K CB 1.839 34.438 32.500 0.164 0.000 1.226 66 K HN 0.071 nan 8.250 nan 0.000 0.437 67 I N 3.938 124.512 120.570 0.006 0.000 2.312 67 I HA 0.218 4.530 4.170 0.236 0.000 0.290 67 I C -2.096 174.152 176.117 0.218 0.000 1.008 67 I CA -1.978 59.354 61.300 0.053 0.000 1.226 67 I CB 1.310 39.280 38.000 -0.050 0.000 1.371 67 I HN 0.251 nan 8.210 nan 0.000 0.468 68 P HA 0.312 nan 4.420 nan 0.000 0.277 68 P C -0.601 176.873 177.300 0.290 0.000 1.240 68 P CA -0.297 62.974 63.100 0.284 0.000 0.798 68 P CB 1.125 32.928 31.700 0.172 0.000 0.979 69 I N 2.705 123.440 120.570 0.275 0.000 2.304 69 I HA 0.285 4.596 4.170 0.236 0.000 0.291 69 I C 0.309 176.577 176.117 0.253 0.000 1.018 69 I CA -0.448 60.984 61.300 0.221 0.000 1.260 69 I CB 0.371 38.433 38.000 0.103 0.000 1.390 69 I HN 0.059 nan 8.210 nan 0.000 0.475 70 L N 6.921 128.304 121.223 0.267 0.000 2.334 70 L HA 0.697 5.179 4.340 0.236 0.000 0.276 70 L C -0.701 176.269 176.870 0.167 0.000 1.014 70 L CA -1.052 53.987 54.840 0.331 0.000 0.815 70 L CB 2.101 44.416 42.059 0.427 0.000 1.268 70 L HN 0.236 nan 8.230 nan 0.000 0.428 71 V N 2.807 122.776 119.914 0.093 0.000 2.483 71 V HA 0.375 4.636 4.120 0.236 0.000 0.297 71 V C -0.169 175.943 176.094 0.029 0.000 1.027 71 V CA -0.800 61.358 62.300 -0.237 0.000 0.855 71 V CB 2.078 33.223 31.823 -1.130 0.000 0.995 71 V HN 0.516 nan 8.190 nan 0.000 0.424 72 V N 1.642 121.566 119.914 0.016 0.000 2.394 72 V HA 0.848 5.110 4.120 0.236 0.000 0.282 72 V C 0.175 176.362 176.094 0.155 0.000 1.031 72 V CA -0.116 62.293 62.300 0.180 0.000 0.881 72 V CB 1.575 33.439 31.823 0.069 0.000 0.982 72 V HN 0.832 nan 8.190 nan 0.000 0.451 73 S N 3.901 119.743 115.700 0.236 0.000 2.440 73 S HA 0.390 5.002 4.470 0.236 0.000 0.142 73 S C 0.185 174.835 174.600 0.083 0.000 1.578 73 S CA -0.294 57.997 58.200 0.152 0.000 1.260 73 S CB -0.415 62.938 63.200 0.255 0.000 1.407 73 S HN 1.024 nan 8.310 nan 0.000 0.392 74 N N 1.275 119.998 118.700 0.039 0.000 2.116 74 N HA 0.243 5.125 4.740 0.236 0.000 0.230 74 N C 0.126 175.527 175.510 -0.182 0.000 1.326 74 N CA -0.064 52.918 53.050 -0.113 0.000 0.867 74 N CB 0.769 38.961 38.487 -0.492 0.000 1.174 74 N HN 0.504 nan 8.380 nan 0.000 0.506 75 A N 1.811 124.363 122.820 -0.446 0.000 2.304 75 A HA 0.602 5.064 4.320 0.236 0.000 0.301 75 A C -2.477 174.807 177.584 -0.500 0.000 1.132 75 A CA -1.137 50.386 52.037 -0.857 0.000 0.819 75 A CB 0.398 18.701 19.000 -1.162 0.000 1.094 75 A HN 0.104 nan 8.150 nan 0.000 0.492 76 P HA 0.446 nan 4.420 nan 0.000 0.274 76 P C 0.844 177.962 177.300 -0.303 0.000 1.237 76 P CA 1.018 63.853 63.100 -0.440 0.000 0.793 76 P CB 1.045 32.379 31.700 -0.609 0.000 0.977 77 G N 1.143 109.825 108.800 -0.197 0.000 2.551 77 G HA2 -0.179 3.923 3.960 0.236 0.000 0.186 77 G HA3 -0.179 3.923 3.960 0.236 0.000 0.186 77 G C 1.215 176.037 174.900 -0.130 0.000 1.002 77 G CA -0.264 44.757 45.100 -0.132 0.000 0.723 77 G HN 0.435 nan 8.290 nan 0.000 0.481 78 R N 0.991 121.413 120.500 -0.129 0.000 2.081 78 R HA -0.018 4.463 4.340 0.236 0.000 0.235 78 R C 2.387 178.641 176.300 -0.078 0.000 1.131 78 R CA 1.924 57.962 56.100 -0.104 0.000 0.960 78 R CB -0.276 29.968 30.300 -0.094 0.000 0.856 78 R HN 0.641 nan 8.270 nan 0.000 0.436 79 D N -0.105 120.250 120.400 -0.074 0.000 2.137 79 D HA -0.086 4.696 4.640 0.236 0.000 0.202 79 D C 0.844 177.120 176.300 -0.040 0.000 0.970 79 D CA 0.567 54.536 54.000 -0.051 0.000 0.837 79 D CB -0.390 40.382 40.800 -0.047 0.000 0.981 79 D HN 0.102 nan 8.370 nan 0.000 0.475 88 A N 0.414 123.016 122.820 -0.363 0.000 2.407 88 A HA 0.650 5.112 4.320 0.236 0.000 0.248 88 A C -0.657 176.672 177.584 -0.426 0.000 1.082 88 A CA -0.539 51.101 52.037 -0.662 0.000 0.785 88 A CB 0.379 19.039 19.000 -0.567 0.000 1.020 88 A HN 0.449 nan 8.150 nan 0.000 0.489 89 P HA 0.014 nan 4.420 nan 0.000 0.237 89 P C 0.083 177.277 177.300 -0.176 0.000 1.178 89 P CA 1.248 64.230 63.100 -0.197 0.000 0.766 89 P CB -0.014 31.624 31.700 -0.102 0.000 0.876 90 S N -2.828 112.742 115.700 -0.217 0.000 2.615 90 S HA 0.240 4.852 4.470 0.236 0.000 0.268 90 S C 0.702 175.178 174.600 -0.208 0.000 1.146 90 S CA -0.772 57.319 58.200 -0.182 0.000 0.818 90 S CB 0.321 63.477 63.200 -0.073 0.000 1.111 90 S HN -0.082 nan 8.310 nan 0.000 0.465 91 H N 1.244 120.260 119.070 -0.089 0.000 2.353 91 H HA -0.004 4.694 4.556 0.235 0.000 0.300 91 H C 2.105 177.421 175.328 -0.020 0.000 1.090 91 H CA 2.056 58.065 56.048 -0.064 0.000 1.327 91 H CB -0.297 29.400 29.762 -0.109 0.000 1.383 91 H HN 0.631 nan 8.280 nan 0.000 0.508 92 S N 0.523 116.262 115.700 0.065 0.000 2.368 92 S HA -0.138 4.474 4.470 0.236 0.000 0.225 92 S C 2.466 177.085 174.600 0.032 0.000 1.030 92 S CA 0.939 59.146 58.200 0.011 0.000 0.999 92 S CB -0.232 62.971 63.200 0.005 0.000 0.844 92 S HN 0.539 nan 8.310 nan 0.000 0.459 93 A N 0.350 123.193 122.820 0.038 0.000 1.898 93 A HA -0.106 4.356 4.320 0.236 0.000 0.216 93 A C 1.943 179.621 177.584 0.156 0.000 1.181 93 A CA 1.500 53.588 52.037 0.084 0.000 0.620 93 A CB -0.933 18.066 19.000 -0.003 0.000 0.819 93 A HN 0.591 nan 8.150 nan 0.000 0.442 94 Y N 0.652 120.930 120.300 -0.036 0.000 2.181 94 Y HA -0.224 4.467 4.550 0.235 0.000 0.288 94 Y C 2.481 178.506 175.900 0.209 0.000 1.146 94 Y CA 2.135 60.270 58.100 0.059 0.000 1.164 94 Y CB -0.244 38.176 38.460 -0.066 0.000 0.982 94 Y HN 0.265 nan 8.280 nan 0.000 0.515 95 R N -0.832 119.744 120.500 0.126 0.000 2.096 95 R HA -0.155 4.327 4.340 0.236 0.000 0.235 95 R C 2.707 179.029 176.300 0.038 0.000 1.127 95 R CA 1.378 57.454 56.100 -0.040 0.000 0.968 95 R CB -0.597 29.430 30.300 -0.455 0.000 0.861 95 R HN 0.284 nan 8.270 nan 0.000 0.440 96 S N -0.060 115.683 115.700 0.071 0.000 2.402 96 S HA -0.176 4.436 4.470 0.236 0.000 0.229 96 S C 1.604 176.298 174.600 0.157 0.000 1.021 96 S CA 0.867 59.137 58.200 0.117 0.000 0.974 96 S CB -0.180 63.089 63.200 0.115 0.000 0.800 96 S HN 0.568 nan 8.310 nan 0.000 0.484 97 W N 1.196 122.491 121.300 -0.009 0.000 2.381 97 W HA 0.041 4.842 4.660 0.234 0.000 0.301 97 W C 1.746 178.221 176.519 -0.073 0.000 1.205 97 W CA 0.877 58.213 57.345 -0.016 0.000 1.285 97 W CB -0.444 29.054 29.460 0.064 0.000 1.133 97 W HN 0.333 nan 8.180 nan 0.000 0.521 98 I N 1.048 121.566 120.570 -0.086 0.000 2.394 98 I HA -0.253 4.059 4.170 0.236 0.000 0.251 98 I C 1.867 177.915 176.117 -0.115 0.000 1.136 98 I CA 1.848 62.990 61.300 -0.263 0.000 1.425 98 I CB -0.585 37.278 38.000 -0.229 0.000 1.079 98 I HN -0.095 nan 8.210 nan 0.000 0.425 99 D N 0.481 120.886 120.400 0.008 0.000 2.117 99 D HA -0.183 4.598 4.640 0.236 0.000 0.197 99 D C 2.065 178.333 176.300 -0.053 0.000 0.987 99 D CA 1.251 55.263 54.000 0.020 0.000 0.829 99 D CB -0.097 40.761 40.800 0.097 0.000 0.961 99 D HN 0.495 nan 8.370 nan 0.000 0.460 100 E N -0.312 119.829 120.200 -0.099 0.000 2.110 100 E HA -0.157 4.334 4.350 0.236 0.000 0.193 100 E C 1.946 178.401 176.600 -0.241 0.000 0.988 100 E CA 0.335 56.644 56.400 -0.152 0.000 0.804 100 E CB -0.173 29.434 29.700 -0.155 0.000 0.745 100 E HN 0.216 nan 8.360 nan 0.000 0.458 101 F N 1.732 121.353 119.950 -0.548 0.000 2.069 101 F HA -0.215 4.453 4.527 0.236 0.000 0.298 101 F C 2.284 177.863 175.800 -0.369 0.000 1.113 101 F CA 1.584 59.221 58.000 -0.605 0.000 1.214 101 F CB -0.439 38.029 39.000 -0.888 0.000 0.978 101 F HN -0.062 nan 8.300 nan 0.000 0.474 102 A N 0.269 123.117 122.820 0.047 0.000 1.933 102 A HA -0.065 4.397 4.320 0.236 0.000 0.218 102 A C 2.362 179.906 177.584 -0.065 0.000 1.175 102 A CA 1.659 53.711 52.037 0.025 0.000 0.628 102 A CB -1.569 17.431 19.000 -0.001 0.000 0.814 102 A HN 0.509 nan 8.150 nan 0.000 0.444 103 A N -0.630 122.133 122.820 -0.096 0.000 2.070 103 A HA 0.128 4.590 4.320 0.236 0.000 0.220 103 A C 2.192 179.697 177.584 -0.131 0.000 1.159 103 A CA 1.690 53.668 52.037 -0.098 0.000 0.656 103 A CB -1.016 17.930 19.000 -0.089 0.000 0.800 103 A HN 0.739 nan 8.150 nan 0.000 0.453 104 G N -0.744 107.931 108.800 -0.208 0.000 2.712 104 G HA2 0.098 4.200 3.960 0.236 0.000 0.212 104 G HA3 0.098 4.200 3.960 0.236 0.000 0.212 104 G C 1.363 176.145 174.900 -0.198 0.000 1.142 104 G CA 0.555 45.514 45.100 -0.235 0.000 0.789 104 G HN 0.446 nan 8.290 nan 0.000 0.535 105 L N -0.353 120.775 121.223 -0.159 0.000 2.109 105 L HA 0.041 4.523 4.340 0.236 0.000 0.207 105 L C 1.090 177.917 176.870 -0.071 0.000 1.086 105 L CA 0.490 55.268 54.840 -0.103 0.000 0.760 105 L CB -0.191 41.842 42.059 -0.043 0.000 0.910 105 L HN 0.035 nan 8.230 nan 0.000 0.437 106 K N 1.049 121.410 120.400 -0.065 0.000 3.156 106 K HA -0.302 4.160 4.320 0.236 0.000 0.266 106 K C 0.179 176.757 176.600 -0.035 0.000 0.966 106 K CA 1.015 57.272 56.287 -0.050 0.000 0.719 106 K CB -2.645 29.822 32.500 -0.054 0.000 1.333 106 K HN 0.728 nan 8.250 nan 0.000 0.468 107 N N -0.636 118.048 118.700 -0.026 0.000 2.741 107 N HA -0.239 4.643 4.740 0.236 0.000 0.250 107 N C -0.618 174.885 175.510 -0.010 0.000 1.115 107 N CA 0.984 54.025 53.050 -0.015 0.000 0.724 107 N CB -0.057 38.420 38.487 -0.017 0.000 1.090 107 N HN 0.475 nan 8.380 nan 0.000 0.558 108 R N 0.469 120.962 120.500 -0.011 0.000 2.643 108 R HA 0.492 4.974 4.340 0.236 0.000 0.272 108 R C -2.273 174.040 176.300 0.021 0.000 0.995 108 R CA -1.414 54.681 56.100 -0.008 0.000 1.032 108 R CB 0.946 31.228 30.300 -0.029 0.000 1.126 108 R HN 0.084 nan 8.270 nan 0.000 0.505 109 P HA 0.265 nan 4.420 nan 0.000 0.277 109 P C -1.452 175.925 177.300 0.127 0.000 1.240 109 P CA -0.266 62.888 63.100 0.089 0.000 0.798 109 P CB 1.461 33.208 31.700 0.078 0.000 0.979 110 A N 1.822 124.779 122.820 0.229 0.000 2.582 110 A HA 0.482 4.943 4.320 0.236 0.000 0.297 110 A C -1.844 176.043 177.584 0.504 0.000 1.059 110 A CA -0.527 51.690 52.037 0.300 0.000 0.705 110 A CB 0.667 19.798 19.000 0.220 0.000 1.279 110 A HN 0.310 nan 8.150 nan 0.000 0.404 111 Y N 1.533 121.992 120.300 0.265 0.000 2.367 111 Y HA 0.551 5.239 4.550 0.230 0.000 0.342 111 Y C 0.229 176.290 175.900 0.269 0.000 0.979 111 Y CA -1.020 57.277 58.100 0.329 0.000 1.161 111 Y CB 0.912 39.551 38.460 0.299 0.000 1.155 111 Y HN 0.453 nan 8.280 nan 0.000 0.503 112 I N 5.645 126.437 120.570 0.370 0.000 2.355 112 I HA 0.284 4.595 4.170 0.236 0.000 0.288 112 I C -0.728 175.528 176.117 0.233 0.000 0.999 112 I CA -0.731 60.714 61.300 0.243 0.000 1.163 112 I CB 1.250 39.346 38.000 0.159 0.000 1.316 112 I HN 0.276 nan 8.210 nan 0.000 0.454 113 I N 7.363 128.021 120.570 0.146 0.000 2.297 113 I HA 0.217 4.528 4.170 0.236 0.000 0.291 113 I C 0.151 176.295 176.117 0.044 0.000 1.033 113 I CA -0.603 60.759 61.300 0.103 0.000 1.253 113 I CB 1.172 39.162 38.000 -0.016 0.000 1.396 113 I HN 0.172 nan 8.210 nan 0.000 0.476 114 V N 7.092 127.072 119.914 0.111 0.000 2.348 114 V HA 0.228 4.489 4.120 0.236 0.000 0.270 114 V C 0.296 176.395 176.094 0.007 0.000 1.037 114 V CA -0.526 61.818 62.300 0.073 0.000 0.872 114 V CB 0.123 32.036 31.823 0.149 0.000 1.002 114 V HN 0.757 nan 8.190 nan 0.000 0.464 115 E N 3.154 123.345 120.200 -0.014 0.000 2.302 115 E HA -0.153 4.339 4.350 0.236 0.000 0.186 115 E C -2.378 174.202 176.600 -0.035 0.000 1.444 115 E CA -0.009 56.364 56.400 -0.046 0.000 0.671 115 E CB -1.101 28.525 29.700 -0.124 0.000 1.122 115 E HN 0.540 nan 8.360 nan 0.000 0.366 116 P HA -0.082 nan 4.420 nan 0.000 0.260 116 P C 0.415 177.752 177.300 0.061 0.000 1.172 116 P CA 0.664 63.801 63.100 0.061 0.000 0.760 116 P CB 0.441 32.222 31.700 0.134 0.000 0.773 117 D N 0.055 120.491 120.400 0.060 0.000 2.978 117 D HA -0.202 4.580 4.640 0.236 0.000 0.205 117 D C 0.971 177.231 176.300 -0.067 0.000 1.093 117 D CA 0.612 54.642 54.000 0.049 0.000 1.006 117 D CB -1.062 39.844 40.800 0.175 0.000 1.116 117 D HN 0.290 nan 8.370 nan 0.000 0.419 118 L N 0.939 122.094 121.223 -0.113 0.000 1.994 118 L HA -0.028 4.453 4.340 0.236 0.000 0.208 118 L C 2.394 179.099 176.870 -0.275 0.000 1.071 118 L CA 1.693 56.425 54.840 -0.179 0.000 0.745 118 L CB -0.478 41.462 42.059 -0.199 0.000 0.892 118 L HN 0.206 nan 8.230 nan 0.000 0.431 119 I N -1.011 119.367 120.570 -0.320 0.000 2.286 119 I HA -0.277 4.034 4.170 0.236 0.000 0.248 119 I C 2.230 177.951 176.117 -0.660 0.000 1.115 119 I CA 1.378 62.385 61.300 -0.488 0.000 1.392 119 I CB -0.369 37.411 38.000 -0.366 0.000 1.065 119 I HN 0.218 nan 8.210 nan 0.000 0.418 120 S N 0.456 115.835 115.700 -0.535 0.000 2.453 120 S HA 0.028 4.639 4.470 0.236 0.000 0.231 120 S C 1.794 176.187 174.600 -0.345 0.000 1.005 120 S CA 0.898 58.670 58.200 -0.713 0.000 0.949 120 S CB -0.045 62.379 63.200 -1.294 0.000 0.774 120 S HN 0.365 nan 8.310 nan 0.000 0.510 121 L N 1.033 122.142 121.223 -0.190 0.000 2.554 121 L HA 0.243 4.724 4.340 0.236 0.000 0.225 121 L C 2.099 178.898 176.870 -0.119 0.000 1.104 121 L CA 0.161 54.993 54.840 -0.013 0.000 0.866 121 L CB -0.253 41.817 42.059 0.017 0.000 1.047 121 L HN 0.419 nan 8.230 nan 0.000 0.468 122 M N -2.715 116.719 119.600 -0.278 0.000 2.558 122 M HA 0.065 4.686 4.480 0.236 0.000 0.255 122 M C 1.701 177.822 176.300 -0.298 0.000 1.113 122 M CA 1.101 56.226 55.300 -0.291 0.000 1.097 122 M CB -0.162 32.206 32.600 -0.388 0.000 1.426 122 M HN -0.074 nan 8.290 nan 0.000 0.488 123 S N 0.836 116.324 115.700 -0.352 0.000 2.423 123 S HA -0.011 4.600 4.470 0.236 0.000 0.231 123 S C 1.070 175.676 174.600 0.010 0.000 1.014 123 S CA 1.142 59.162 58.200 -0.300 0.000 0.965 123 S CB -0.242 62.811 63.200 -0.245 0.000 0.785 123 S HN 0.630 nan 8.310 nan 0.000 0.495 124 S N 1.076 116.796 115.700 0.034 0.000 2.694 124 S HA 0.447 5.059 4.470 0.236 0.000 0.211 124 S C -0.197 174.410 174.600 0.012 0.000 1.328 124 S CA -0.579 57.656 58.200 0.059 0.000 1.236 124 S CB -0.248 63.007 63.200 0.091 0.000 1.121 124 S HN 0.351 nan 8.310 nan 0.000 0.517 125 c N 1.980 120.569 118.600 -0.019 0.000 3.044 125 c HA 0.638 5.350 4.570 0.236 0.000 0.315 125 c C 0.544 174.626 174.090 -0.013 0.000 1.320 125 c CA -1.512 54.800 56.329 -0.028 0.000 1.582 125 c CB 1.278 43.748 42.510 -0.066 0.000 2.039 125 c HN 0.805 nan 8.230 nan 0.000 0.466 126 M N 1.042 120.639 119.600 -0.006 0.000 2.207 126 M HA 0.285 4.907 4.480 0.236 0.000 0.311 126 M C 0.866 177.175 176.300 0.014 0.000 1.127 126 M CA 0.284 55.592 55.300 0.013 0.000 1.181 126 M CB 0.294 32.907 32.600 0.022 0.000 1.409 126 M HN 0.677 nan 8.290 nan 0.000 0.461 127 Q N 0.220 120.041 119.800 0.036 0.000 2.170 127 Q HA -0.162 4.319 4.340 0.236 0.000 0.203 127 Q C 1.843 177.885 176.000 0.070 0.000 0.976 127 Q CA 2.102 57.930 55.803 0.042 0.000 0.858 127 Q CB -0.367 28.397 28.738 0.044 0.000 0.907 127 Q HN 0.891 nan 8.270 nan 0.000 0.433 128 H N -1.400 117.647 119.070 -0.039 0.000 2.428 128 H HA -0.044 4.654 4.556 0.236 0.000 0.296 128 H C 1.611 176.894 175.328 -0.076 0.000 1.062 128 H CA 1.001 57.018 56.048 -0.052 0.000 1.350 128 H CB 0.535 30.274 29.762 -0.039 0.000 1.403 128 H HN 0.148 nan 8.280 nan 0.000 0.533 129 V N 1.230 121.080 119.914 -0.108 0.000 2.295 129 V HA -0.286 3.975 4.120 0.236 0.000 0.246 129 V C 2.394 178.374 176.094 -0.191 0.000 1.049 129 V CA 1.892 64.087 62.300 -0.174 0.000 1.024 129 V CB -0.542 31.218 31.823 -0.104 0.000 0.648 129 V HN 0.512 nan 8.190 nan 0.000 0.447 130 Q N -0.492 119.220 119.800 -0.146 0.000 2.084 130 Q HA -0.297 4.184 4.340 0.236 0.000 0.202 130 Q C 2.390 178.287 176.000 -0.171 0.000 0.978 130 Q CA 1.947 57.639 55.803 -0.185 0.000 0.844 130 Q CB -0.250 28.401 28.738 -0.145 0.000 0.898 130 Q HN 0.672 nan 8.270 nan 0.000 0.426 131 Q N 0.806 120.546 119.800 -0.100 0.000 2.084 131 Q HA -0.207 4.275 4.340 0.236 0.000 0.202 131 Q C 1.782 177.683 176.000 -0.166 0.000 0.978 131 Q CA 1.260 57.021 55.803 -0.069 0.000 0.844 131 Q CB 0.143 28.907 28.738 0.045 0.000 0.898 131 Q HN 0.407 nan 8.270 nan 0.000 0.426 132 E N -0.575 119.445 120.200 -0.301 0.000 2.072 132 E HA -0.151 4.341 4.350 0.236 0.000 0.191 132 E C 2.104 178.323 176.600 -0.634 0.000 0.985 132 E CA 1.200 57.273 56.400 -0.545 0.000 0.801 132 E CB 0.116 29.315 29.700 -0.834 0.000 0.750 132 E HN 0.205 nan 8.360 nan 0.000 0.452 133 V N 1.637 121.277 119.914 -0.456 0.000 2.287 133 V HA -0.267 3.995 4.120 0.236 0.000 0.248 133 V C 2.339 178.277 176.094 -0.260 0.000 1.053 133 V CA 1.538 63.661 62.300 -0.295 0.000 1.027 133 V CB -0.403 31.273 31.823 -0.246 0.000 0.646 133 V HN 0.263 nan 8.190 nan 0.000 0.447 134 L N -0.594 120.492 121.223 -0.229 0.000 2.141 134 L HA -0.155 4.326 4.340 0.236 0.000 0.209 134 L C 2.502 179.303 176.870 -0.115 0.000 1.094 134 L CA 1.444 56.184 54.840 -0.167 0.000 0.763 134 L CB -0.601 41.396 42.059 -0.104 0.000 0.908 134 L HN 0.375 nan 8.230 nan 0.000 0.437 135 E N -0.474 119.656 120.200 -0.116 0.000 2.106 135 E HA -0.170 4.322 4.350 0.236 0.000 0.192 135 E C 2.107 178.700 176.600 -0.012 0.000 0.984 135 E CA 1.586 57.954 56.400 -0.053 0.000 0.806 135 E CB -0.030 29.626 29.700 -0.074 0.000 0.750 135 E HN 0.365 nan 8.360 nan 0.000 0.458 136 T N 0.819 115.324 114.554 -0.081 0.000 2.821 136 T HA -0.113 4.379 4.350 0.236 0.000 0.267 136 T C 1.763 176.489 174.700 0.044 0.000 1.046 136 T CA 0.840 62.957 62.100 0.029 0.000 1.139 136 T CB 0.001 68.882 68.868 0.022 0.000 0.871 136 T HN 0.076 nan 8.240 nan 0.000 0.454 137 M N 1.166 120.683 119.600 -0.139 0.000 2.086 137 M HA 0.005 4.627 4.480 0.236 0.000 0.261 137 M C 2.857 179.059 176.300 -0.163 0.000 1.067 137 M CA 1.491 56.578 55.300 -0.356 0.000 1.116 137 M CB -1.516 30.679 32.600 -0.676 0.000 1.348 137 M HN 0.299 nan 8.290 nan 0.000 0.407 138 A N -0.686 122.141 122.820 0.012 0.000 1.892 138 A HA -0.253 4.209 4.320 0.236 0.000 0.218 138 A C 2.174 179.864 177.584 0.177 0.000 1.188 138 A CA 1.832 53.976 52.037 0.178 0.000 0.631 138 A CB -1.313 17.761 19.000 0.123 0.000 0.822 138 A HN 0.527 nan 8.150 nan 0.000 0.447 139 Y N 0.396 120.734 120.300 0.063 0.000 2.145 139 Y HA -0.082 4.609 4.550 0.236 0.000 0.286 139 Y C 2.711 178.662 175.900 0.084 0.000 1.145 139 Y CA 1.381 59.523 58.100 0.069 0.000 1.148 139 Y CB -0.490 38.014 38.460 0.074 0.000 0.981 139 Y HN 0.322 nan 8.280 nan 0.000 0.507 140 A N 0.005 123.005 122.820 0.300 0.000 1.902 140 A HA -0.127 4.334 4.320 0.236 0.000 0.217 140 A C 2.481 180.132 177.584 0.112 0.000 1.181 140 A CA 1.818 53.990 52.037 0.225 0.000 0.623 140 A CB -1.717 17.447 19.000 0.274 0.000 0.818 140 A HN 0.588 nan 8.150 nan 0.000 0.443 141 G N -0.284 108.640 108.800 0.207 0.000 2.421 141 G HA2 -0.242 3.860 3.960 0.236 0.000 0.216 141 G HA3 -0.242 3.860 3.960 0.236 0.000 0.216 141 G C 1.675 176.554 174.900 -0.036 0.000 1.171 141 G CA 1.111 46.313 45.100 0.170 0.000 0.775 141 G HN 0.583 nan 8.290 nan 0.000 0.543 142 K N 0.644 121.001 120.400 -0.073 0.000 2.097 142 K HA 0.061 4.522 4.320 0.236 0.000 0.206 142 K C 2.927 179.411 176.600 -0.192 0.000 1.049 142 K CA 0.918 57.113 56.287 -0.154 0.000 0.933 142 K CB -0.207 32.183 32.500 -0.184 0.000 0.717 142 K HN 0.274 nan 8.250 nan 0.000 0.442 143 A N 1.510 124.181 122.820 -0.248 0.000 1.902 143 A HA -0.131 4.330 4.320 0.236 0.000 0.217 143 A C 2.138 179.663 177.584 -0.099 0.000 1.181 143 A CA 1.270 53.180 52.037 -0.211 0.000 0.623 143 A CB -0.604 18.287 19.000 -0.182 0.000 0.818 143 A HN 0.144 nan 8.150 nan 0.000 0.443 144 L N -0.900 120.282 121.223 -0.068 0.000 2.056 144 L HA -0.170 4.311 4.340 0.236 0.000 0.207 144 L C 2.542 179.392 176.870 -0.033 0.000 1.078 144 L CA 1.633 56.456 54.840 -0.029 0.000 0.749 144 L CB -0.419 41.627 42.059 -0.021 0.000 0.901 144 L HN 0.307 nan 8.230 nan 0.000 0.433 145 K N 0.209 120.568 120.400 -0.069 0.000 2.103 145 K HA -0.160 4.302 4.320 0.236 0.000 0.207 145 K C 2.212 178.786 176.600 -0.044 0.000 1.048 145 K CA 1.436 57.686 56.287 -0.061 0.000 0.930 145 K CB -0.303 32.130 32.500 -0.111 0.000 0.716 145 K HN 0.298 nan 8.250 nan 0.000 0.444 146 A N 0.911 123.694 122.820 -0.062 0.000 1.969 146 A HA -0.051 4.411 4.320 0.236 0.000 0.218 146 A C 2.365 179.926 177.584 -0.038 0.000 1.169 146 A CA 1.712 53.717 52.037 -0.054 0.000 0.635 146 A CB -0.930 18.027 19.000 -0.071 0.000 0.810 146 A HN 0.424 nan 8.150 nan 0.000 0.445 147 G N -1.456 107.323 108.800 -0.034 0.000 2.422 147 G HA2 0.176 4.277 3.960 0.236 0.000 0.218 147 G HA3 0.176 4.277 3.960 0.236 0.000 0.218 147 G C 0.617 175.506 174.900 -0.018 0.000 1.140 147 G CA 1.237 46.321 45.100 -0.027 0.000 0.775 147 G HN 0.758 nan 8.290 nan 0.000 0.545 148 S N -1.042 114.656 115.700 -0.005 0.000 2.689 148 S HA 0.366 4.977 4.470 0.236 0.000 0.274 148 S C 1.037 175.647 174.600 0.017 0.000 1.176 148 S CA 0.329 58.532 58.200 0.005 0.000 1.014 148 S CB 1.205 64.416 63.200 0.019 0.000 1.071 148 S HN 0.398 nan 8.310 nan 0.000 0.478 149 S N 3.930 119.635 115.700 0.009 0.000 2.469 149 S HA -0.089 4.522 4.470 0.236 0.000 0.238 149 S C 1.203 175.815 174.600 0.020 0.000 0.998 149 S CA 0.707 58.916 58.200 0.014 0.000 0.957 149 S CB -0.312 62.888 63.200 -0.000 0.000 0.764 149 S HN 0.806 nan 8.310 nan 0.000 0.514 150 Q N 0.621 120.435 119.800 0.023 0.000 2.424 150 Q HA 0.378 4.860 4.340 0.236 0.000 0.204 150 Q C 0.805 176.842 176.000 0.061 0.000 0.933 150 Q CA 0.356 56.175 55.803 0.028 0.000 0.929 150 Q CB 0.077 28.832 28.738 0.028 0.000 1.037 150 Q HN 0.728 nan 8.270 nan 0.000 0.511 151 A N 1.617 124.486 122.820 0.083 0.000 2.425 151 A HA 0.278 4.739 4.320 0.236 0.000 0.249 151 A C -0.227 177.435 177.584 0.130 0.000 1.084 151 A CA -0.092 52.019 52.037 0.123 0.000 0.781 151 A CB 0.339 19.403 19.000 0.108 0.000 1.019 151 A HN 0.161 nan 8.150 nan 0.000 0.490 152 R N 1.277 121.835 120.500 0.096 0.000 2.295 152 R HA 0.445 4.927 4.340 0.236 0.000 0.324 152 R C -1.464 174.733 176.300 -0.172 0.000 0.968 152 R CA -0.589 55.490 56.100 -0.034 0.000 0.837 152 R CB 1.183 31.236 30.300 -0.412 0.000 1.133 152 R HN 0.546 nan 8.270 nan 0.000 0.450 153 I N 3.928 124.335 120.570 -0.272 0.000 2.336 153 I HA 0.231 4.543 4.170 0.236 0.000 0.292 153 I C -0.769 175.023 176.117 -0.541 0.000 0.991 153 I CA -0.836 60.279 61.300 -0.309 0.000 1.227 153 I CB 0.835 38.650 38.000 -0.308 0.000 1.366 153 I HN 0.429 nan 8.210 nan 0.000 0.466 154 Y N 6.154 126.444 120.300 -0.016 0.000 2.326 154 Y HA 0.470 5.164 4.550 0.241 0.000 0.331 154 Y C -0.313 175.692 175.900 0.176 0.000 0.962 154 Y CA -0.838 57.268 58.100 0.010 0.000 1.167 154 Y CB 0.917 39.388 38.460 0.017 0.000 1.148 154 Y HN 0.251 nan 8.280 nan 0.000 0.463 155 F N 2.025 122.021 119.950 0.076 0.000 2.504 155 F HA 0.044 4.712 4.527 0.235 0.000 0.369 155 F C 0.747 176.590 175.800 0.072 0.000 1.082 155 F CA -1.229 56.798 58.000 0.045 0.000 1.216 155 F CB 0.359 39.365 39.000 0.010 0.000 1.108 155 F HN 0.525 nan 8.300 nan 0.000 0.554 156 D N 2.077 122.596 120.400 0.200 0.000 2.390 156 D HA 0.411 5.192 4.640 0.236 0.000 0.249 156 D C 0.040 176.408 176.300 0.115 0.000 1.144 156 D CA 0.125 54.208 54.000 0.139 0.000 0.880 156 D CB 0.818 41.666 40.800 0.080 0.000 1.182 156 D HN 0.589 nan 8.370 nan 0.000 0.451 157 A N 3.459 126.372 122.820 0.156 0.000 2.631 157 A HA 0.626 5.087 4.320 0.236 0.000 0.294 157 A C 1.056 178.767 177.584 0.212 0.000 1.156 157 A CA 0.306 52.441 52.037 0.165 0.000 0.963 157 A CB -0.393 18.716 19.000 0.181 0.000 1.202 157 A HN 0.950 nan 8.150 nan 0.000 0.523 158 G N 0.575 109.451 108.800 0.127 0.000 2.550 158 G HA2 -0.040 4.061 3.960 0.236 0.000 0.277 158 G HA3 -0.040 4.061 3.960 0.236 0.000 0.277 158 G C -0.070 175.004 174.900 0.290 0.000 1.190 158 G CA 0.953 46.102 45.100 0.081 0.000 0.971 158 G HN 2.263 nan 8.290 nan 0.000 0.559 159 H N -1.735 117.444 119.070 0.181 0.000 2.918 159 H HA 0.761 5.458 4.556 0.234 0.000 0.303 159 H C 0.255 175.220 175.328 -0.604 0.000 1.380 159 H CA 0.246 56.257 56.048 -0.062 0.000 1.134 159 H CB 0.435 30.275 29.762 0.129 0.000 1.842 159 H HN 1.405 nan 8.280 nan 0.000 0.533 160 S N -0.203 115.356 115.700 -0.236 0.000 2.584 160 S HA 0.416 5.027 4.470 0.236 0.000 0.270 160 S C 0.978 175.639 174.600 0.101 0.000 1.346 160 S CA -0.173 57.879 58.200 -0.247 0.000 1.018 160 S CB 0.346 63.564 63.200 0.030 0.000 0.899 160 S HN 2.010 nan 8.310 nan 0.000 0.542 161 A N -0.001 122.857 122.820 0.064 0.000 2.822 161 A HA -0.113 4.349 4.320 0.236 0.000 0.287 161 A C -0.179 177.499 177.584 0.157 0.000 1.479 161 A CA 1.115 53.220 52.037 0.114 0.000 0.779 161 A CB -2.338 16.731 19.000 0.115 0.000 1.022 161 A HN 1.687 nan 8.150 nan 0.000 0.532 162 W N 1.130 122.327 121.300 -0.172 0.000 2.558 162 W HA 0.503 5.301 4.660 0.230 0.000 0.292 162 W C -0.527 175.871 176.519 -0.202 0.000 1.060 162 W CA 0.327 57.489 57.345 -0.304 0.000 1.083 162 W CB -0.248 28.920 29.460 -0.487 0.000 0.910 162 W HN 0.895 nan 8.180 nan 0.000 0.288 163 H N 0.510 119.661 119.070 0.135 0.000 4.681 163 H HA -0.122 4.575 4.556 0.234 0.000 0.273 163 H C 0.389 175.767 175.328 0.084 0.000 0.577 163 H CA 0.972 57.053 56.048 0.054 0.000 0.730 163 H CB -1.042 28.721 29.762 0.001 0.000 0.982 163 H HN 0.436 nan 8.280 nan 0.000 0.312 164 S N 1.998 117.795 115.700 0.163 0.000 2.585 164 S HA 0.256 4.868 4.470 0.236 0.000 0.273 164 S C -1.573 173.102 174.600 0.124 0.000 1.339 164 S CA -0.630 57.643 58.200 0.122 0.000 1.028 164 S CB 2.020 65.242 63.200 0.038 0.000 0.906 164 S HN 0.344 nan 8.310 nan 0.000 0.528 165 P HA -0.088 nan 4.420 nan 0.000 0.216 165 P C 1.572 178.839 177.300 -0.055 0.000 1.150 165 P CA 1.938 65.060 63.100 0.037 0.000 0.843 165 P CB -0.220 31.487 31.700 0.012 0.000 0.787 166 A N -0.489 122.292 122.820 -0.065 0.000 1.902 166 A HA -0.260 4.201 4.320 0.236 0.000 0.217 166 A C 2.422 179.874 177.584 -0.219 0.000 1.181 166 A CA 1.943 53.911 52.037 -0.114 0.000 0.623 166 A CB -1.395 17.550 19.000 -0.090 0.000 0.818 166 A HN 0.128 nan 8.150 nan 0.000 0.443 167 Q N -1.002 118.619 119.800 -0.299 0.000 2.050 167 Q HA -0.169 4.313 4.340 0.236 0.000 0.202 167 Q C 1.963 177.473 176.000 -0.816 0.000 0.980 167 Q CA 2.248 57.660 55.803 -0.651 0.000 0.840 167 Q CB -0.431 27.871 28.738 -0.728 0.000 0.898 167 Q HN 0.532 nan 8.270 nan 0.000 0.424 168 M N -0.149 119.218 119.600 -0.388 0.000 2.117 168 M HA -0.002 4.620 4.480 0.236 0.000 0.262 168 M C 1.873 178.145 176.300 -0.047 0.000 1.065 168 M CA 2.011 57.263 55.300 -0.081 0.000 1.114 168 M CB -0.884 31.768 32.600 0.085 0.000 1.361 168 M HN 0.241 nan 8.290 nan 0.000 0.408 169 A N -1.271 121.489 122.820 -0.100 0.000 1.908 169 A HA -0.183 4.279 4.320 0.236 0.000 0.218 169 A C 2.369 179.917 177.584 -0.060 0.000 1.181 169 A CA 2.321 54.320 52.037 -0.063 0.000 0.627 169 A CB -1.442 17.512 19.000 -0.076 0.000 0.818 169 A HN 0.613 nan 8.150 nan 0.000 0.445 170 S N -1.564 114.044 115.700 -0.154 0.000 2.368 170 S HA -0.170 4.441 4.470 0.236 0.000 0.225 170 S C 1.825 176.411 174.600 -0.023 0.000 1.030 170 S CA 1.440 59.556 58.200 -0.139 0.000 0.999 170 S CB -0.474 62.572 63.200 -0.257 0.000 0.844 170 S HN 0.684 nan 8.310 nan 0.000 0.459 171 W N 1.474 122.738 121.300 -0.060 0.000 2.358 171 W HA 0.041 4.841 4.660 0.233 0.000 0.303 171 W C 2.161 178.658 176.519 -0.036 0.000 1.208 171 W CA 0.317 57.618 57.345 -0.072 0.000 1.274 171 W CB -1.335 28.050 29.460 -0.125 0.000 1.138 171 W HN 0.362 nan 8.180 nan 0.000 0.515 172 L N 0.045 121.401 121.223 0.221 0.000 2.093 172 L HA -0.223 4.259 4.340 0.236 0.000 0.208 172 L C 2.707 179.666 176.870 0.147 0.000 1.085 172 L CA 1.093 56.048 54.840 0.193 0.000 0.755 172 L CB -0.895 41.266 42.059 0.169 0.000 0.904 172 L HN -0.039 nan 8.230 nan 0.000 0.435 173 Q N -0.073 119.780 119.800 0.089 0.000 2.124 173 Q HA -0.235 4.246 4.340 0.236 0.000 0.202 173 Q C 2.172 178.214 176.000 0.069 0.000 0.977 173 Q CA 1.462 57.299 55.803 0.057 0.000 0.850 173 Q CB -0.197 28.554 28.738 0.022 0.000 0.901 173 Q HN 0.635 nan 8.270 nan 0.000 0.429 174 Q N -0.010 119.842 119.800 0.086 0.000 2.167 174 Q HA -0.031 4.450 4.340 0.236 0.000 0.202 174 Q C 1.517 177.561 176.000 0.074 0.000 0.970 174 Q CA 1.119 56.968 55.803 0.077 0.000 0.855 174 Q CB -0.033 28.765 28.738 0.100 0.000 0.911 174 Q HN 0.282 nan 8.270 nan 0.000 0.438 175 A N 1.010 123.890 122.820 0.100 0.000 2.276 175 A HA -0.020 4.441 4.320 0.236 0.000 0.212 175 A C 0.082 177.790 177.584 0.205 0.000 1.230 175 A CA 0.452 52.559 52.037 0.115 0.000 0.844 175 A CB -0.096 18.951 19.000 0.080 0.000 0.860 175 A HN 0.381 nan 8.150 nan 0.000 0.486 176 D N -1.484 118.994 120.400 0.131 0.000 2.723 176 D HA -0.212 4.570 4.640 0.236 0.000 0.236 176 D C 0.466 176.808 176.300 0.069 0.000 1.138 176 D CA 0.878 54.930 54.000 0.086 0.000 0.676 176 D CB -1.828 39.014 40.800 0.071 0.000 1.069 176 D HN 0.572 nan 8.370 nan 0.000 0.430 177 I N -0.515 120.100 120.570 0.074 0.000 2.264 177 I HA -0.295 4.017 4.170 0.236 0.000 0.248 177 I C 1.883 177.880 176.117 -0.201 0.000 1.111 177 I CA 1.637 62.869 61.300 -0.114 0.000 1.382 177 I CB -0.073 37.886 38.000 -0.070 0.000 1.060 177 I HN 0.151 nan 8.210 nan 0.000 0.418 178 S N 1.015 116.652 115.700 -0.105 0.000 2.423 178 S HA -0.072 4.539 4.470 0.236 0.000 0.231 178 S C 1.373 175.906 174.600 -0.113 0.000 1.014 178 S CA 1.049 59.187 58.200 -0.104 0.000 0.965 178 S CB -0.261 62.903 63.200 -0.059 0.000 0.785 178 S HN 0.561 nan 8.310 nan 0.000 0.495 179 N N 0.159 118.799 118.700 -0.100 0.000 2.236 179 N HA 0.216 5.098 4.740 0.236 0.000 0.196 179 N C 0.341 175.771 175.510 -0.134 0.000 1.114 179 N CA 0.207 53.200 53.050 -0.095 0.000 0.859 179 N CB 0.839 39.295 38.487 -0.053 0.000 0.982 179 N HN 0.191 nan 8.380 nan 0.000 0.493 180 S N -0.732 114.849 115.700 -0.198 0.000 2.687 180 S HA 0.493 5.104 4.470 0.236 0.000 0.247 180 S C 0.425 174.742 174.600 -0.472 0.000 1.050 180 S CA -0.379 57.694 58.200 -0.212 0.000 1.063 180 S CB 1.433 64.647 63.200 0.023 0.000 1.039 180 S HN 0.381 nan 8.310 nan 0.000 0.580 181 A N 0.294 122.717 122.820 -0.663 0.000 2.581 181 A HA 0.732 5.194 4.320 0.236 0.000 0.290 181 A C -0.930 176.194 177.584 -0.767 0.000 1.119 181 A CA -0.573 50.932 52.037 -0.886 0.000 0.670 181 A CB 0.409 18.612 19.000 -1.328 0.000 1.280 181 A HN 0.325 nan 8.150 nan 0.000 0.425 182 H N -0.657 118.108 119.070 -0.508 0.000 2.652 182 H HA 0.490 5.187 4.556 0.235 0.000 0.274 182 H C 0.967 176.064 175.328 -0.386 0.000 1.021 182 H CA 0.681 56.463 56.048 -0.443 0.000 1.187 182 H CB 0.962 30.405 29.762 -0.531 0.000 1.505 182 H HN 1.179 nan 8.280 nan 0.000 0.530 183 G N 0.706 109.327 108.800 -0.298 0.000 2.398 183 G HA2 0.168 4.270 3.960 0.236 0.000 0.251 183 G HA3 0.168 4.270 3.960 0.236 0.000 0.251 183 G C -1.591 173.337 174.900 0.047 0.000 1.277 183 G CA -0.363 44.698 45.100 -0.066 0.000 0.927 183 G HN 0.189 nan 8.290 nan 0.000 0.477 184 I N -2.208 118.504 120.570 0.237 0.000 2.892 184 I HA 0.928 5.240 4.170 0.236 0.000 0.306 184 I C -0.126 176.145 176.117 0.256 0.000 1.078 184 I CA -1.353 60.088 61.300 0.235 0.000 1.032 184 I CB 2.238 40.323 38.000 0.141 0.000 1.229 184 I HN 1.202 nan 8.210 nan 0.000 0.435 185 A N 2.474 125.422 122.820 0.213 0.000 2.350 185 A HA 0.855 5.317 4.320 0.236 0.000 0.324 185 A C -0.241 177.453 177.584 0.185 0.000 1.118 185 A CA -0.296 51.825 52.037 0.140 0.000 0.783 185 A CB 1.385 20.454 19.000 0.115 0.000 1.236 185 A HN 0.947 nan 8.150 nan 0.000 0.457 186 T N -0.988 113.685 114.554 0.198 0.000 2.906 186 T HA 0.562 5.054 4.350 0.236 0.000 0.295 186 T C 0.170 175.011 174.700 0.235 0.000 1.075 186 T CA -0.219 62.050 62.100 0.282 0.000 1.005 186 T CB 1.404 70.513 68.868 0.402 0.000 1.136 186 T HN 1.191 nan 8.240 nan 0.000 0.498 187 N N -0.294 118.570 118.700 0.274 0.000 2.878 187 N HA -0.148 4.733 4.740 0.236 0.000 0.247 187 N C -0.224 175.351 175.510 0.109 0.000 1.021 187 N CA 1.341 54.493 53.050 0.170 0.000 0.873 187 N CB -1.787 36.750 38.487 0.084 0.000 1.128 187 N HN 0.915 nan 8.380 nan 0.000 0.571 188 T N 0.502 115.159 114.554 0.172 0.000 2.831 188 T HA 0.209 4.701 4.350 0.236 0.000 0.291 188 T C 0.974 175.757 174.700 0.138 0.000 0.981 188 T CA 0.894 63.092 62.100 0.163 0.000 1.174 188 T CB 0.359 69.343 68.868 0.193 0.000 0.929 188 T HN 0.359 nan 8.240 nan 0.000 0.532 189 S N 1.391 117.130 115.700 0.066 0.000 3.146 189 S HA -0.182 4.430 4.470 0.236 0.000 0.285 189 S C 0.620 175.034 174.600 -0.310 0.000 1.293 189 S CA 1.110 59.271 58.200 -0.065 0.000 1.137 189 S CB -1.329 61.907 63.200 0.060 0.000 1.357 189 S HN 0.866 nan 8.310 nan 0.000 0.678 190 N N -0.834 117.658 118.700 -0.347 0.000 2.823 190 N HA 0.582 5.464 4.740 0.236 0.000 0.324 190 N C -0.105 174.941 175.510 -0.774 0.000 1.336 190 N CA -0.341 52.402 53.050 -0.512 0.000 0.861 190 N CB 0.694 39.011 38.487 -0.283 0.000 1.157 190 N HN 0.198 nan 8.380 nan 0.000 0.585 191 Y N -0.829 119.330 120.300 -0.235 0.000 2.791 191 Y HA 0.329 5.019 4.550 0.234 0.000 0.263 191 Y C 0.040 175.743 175.900 -0.329 0.000 1.089 191 Y CA -0.559 57.377 58.100 -0.272 0.000 1.253 191 Y CB 0.530 38.826 38.460 -0.273 0.000 1.360 191 Y HN 0.052 nan 8.280 nan 0.000 0.569 192 R N 0.454 120.854 120.500 -0.167 0.000 2.679 192 R HA -0.032 4.450 4.340 0.236 0.000 0.268 192 R C -0.548 175.709 176.300 -0.073 0.000 1.044 192 R CA -0.402 55.623 56.100 -0.125 0.000 1.105 192 R CB 0.125 30.393 30.300 -0.055 0.000 0.989 192 R HN 0.278 nan 8.270 nan 0.000 0.447 193 W N 1.077 122.374 121.300 -0.005 0.000 2.231 193 W HA -0.069 4.722 4.660 0.219 0.000 0.341 193 W C 1.737 178.249 176.519 -0.013 0.000 1.298 193 W CA 0.240 57.578 57.345 -0.011 0.000 1.266 193 W CB 0.133 29.594 29.460 0.001 0.000 1.172 193 W HN 0.569 nan 8.180 nan 0.000 0.568 194 T N 2.289 116.984 114.554 0.234 0.000 2.699 194 T HA -0.306 4.186 4.350 0.236 0.000 0.268 194 T C 1.959 176.741 174.700 0.138 0.000 1.036 194 T CA 1.989 64.131 62.100 0.070 0.000 1.147 194 T CB -0.368 68.420 68.868 -0.132 0.000 0.862 194 T HN 0.619 nan 8.240 nan 0.000 0.446 195 A N 1.815 124.730 122.820 0.158 0.000 1.933 195 A HA -0.159 4.302 4.320 0.236 0.000 0.218 195 A C 2.125 179.802 177.584 0.155 0.000 1.175 195 A CA 1.728 53.841 52.037 0.127 0.000 0.628 195 A CB -0.566 18.467 19.000 0.054 0.000 0.814 195 A HN 0.379 nan 8.150 nan 0.000 0.444 196 D N -0.303 120.213 120.400 0.193 0.000 2.144 196 D HA -0.106 4.676 4.640 0.236 0.000 0.200 196 D C 1.835 178.275 176.300 0.234 0.000 0.978 196 D CA 1.076 55.197 54.000 0.201 0.000 0.833 196 D CB -0.200 40.731 40.800 0.219 0.000 0.961 196 D HN 0.427 nan 8.370 nan 0.000 0.470 197 E N 0.502 120.841 120.200 0.232 0.000 2.107 197 E HA -0.061 4.431 4.350 0.236 0.000 0.191 197 E C 2.465 179.234 176.600 0.281 0.000 0.982 197 E CA 0.181 56.748 56.400 0.278 0.000 0.809 197 E CB -0.183 29.650 29.700 0.221 0.000 0.756 197 E HN 0.144 nan 8.360 nan 0.000 0.459 198 V N 1.750 121.804 119.914 0.233 0.000 2.343 198 V HA -0.253 4.009 4.120 0.236 0.000 0.247 198 V C 2.453 178.653 176.094 0.175 0.000 1.051 198 V CA 1.816 64.245 62.300 0.214 0.000 1.036 198 V CB -0.846 31.107 31.823 0.217 0.000 0.654 198 V HN 0.235 nan 8.190 nan 0.000 0.451 199 A N -0.741 122.185 122.820 0.178 0.000 1.877 199 A HA -0.282 4.180 4.320 0.236 0.000 0.216 199 A C 2.184 179.873 177.584 0.176 0.000 1.186 199 A CA 2.216 54.345 52.037 0.154 0.000 0.620 199 A CB -0.819 18.270 19.000 0.149 0.000 0.822 199 A HN 0.645 nan 8.150 nan 0.000 0.443 200 Y N 0.684 121.054 120.300 0.116 0.000 2.145 200 Y HA -0.077 4.607 4.550 0.225 0.000 0.286 200 Y C 2.647 178.613 175.900 0.109 0.000 1.145 200 Y CA 1.289 59.460 58.100 0.118 0.000 1.148 200 Y CB -0.716 37.834 38.460 0.151 0.000 0.981 200 Y HN 0.302 nan 8.280 nan 0.000 0.507 201 A N 0.681 123.502 122.820 0.000 0.000 1.883 201 A HA -0.217 4.245 4.320 0.236 0.000 0.217 201 A C 2.245 179.780 177.584 -0.081 0.000 1.186 201 A CA 2.144 54.132 52.037 -0.082 0.000 0.624 201 A CB -0.620 18.434 19.000 0.089 0.000 0.822 201 A HN 0.539 nan 8.150 nan 0.000 0.444 202 K N -0.453 119.944 120.400 -0.005 0.000 2.148 202 K HA -0.001 4.460 4.320 0.236 0.000 0.204 202 K C 2.280 178.862 176.600 -0.031 0.000 1.050 202 K CA 0.913 57.200 56.287 -0.001 0.000 0.942 202 K CB -0.282 32.239 32.500 0.035 0.000 0.724 202 K HN 0.456 nan 8.250 nan 0.000 0.446 203 A N 1.170 123.962 122.820 -0.048 0.000 1.902 203 A HA -0.116 4.345 4.320 0.236 0.000 0.217 203 A C 2.383 179.904 177.584 -0.105 0.000 1.181 203 A CA 1.324 53.330 52.037 -0.052 0.000 0.623 203 A CB -0.622 18.371 19.000 -0.012 0.000 0.818 203 A HN 0.049 nan 8.150 nan 0.000 0.443 204 V N 0.212 119.997 119.914 -0.215 0.000 2.295 204 V HA -0.267 3.995 4.120 0.236 0.000 0.246 204 V C 2.584 178.615 176.094 -0.106 0.000 1.049 204 V CA 2.012 64.190 62.300 -0.202 0.000 1.024 204 V CB -0.846 30.778 31.823 -0.331 0.000 0.648 204 V HN 0.567 nan 8.190 nan 0.000 0.447 205 L N -0.184 120.988 121.223 -0.084 0.000 2.046 205 L HA -0.170 4.312 4.340 0.236 0.000 0.208 205 L C 2.629 179.478 176.870 -0.035 0.000 1.077 205 L CA 1.728 56.542 54.840 -0.043 0.000 0.747 205 L CB -0.661 41.385 42.059 -0.021 0.000 0.896 205 L HN 0.301 nan 8.230 nan 0.000 0.432 206 S N -0.151 115.529 115.700 -0.033 0.000 2.382 206 S HA -0.135 4.477 4.470 0.236 0.000 0.228 206 S C 2.135 176.718 174.600 -0.028 0.000 1.027 206 S CA 1.180 59.365 58.200 -0.024 0.000 0.991 206 S CB -0.236 62.954 63.200 -0.016 0.000 0.823 206 S HN 0.501 nan 8.310 nan 0.000 0.469 207 A N 0.964 123.760 122.820 -0.039 0.000 2.014 207 A HA 0.091 4.552 4.320 0.236 0.000 0.218 207 A C 1.978 179.537 177.584 -0.041 0.000 1.163 207 A CA 0.748 52.760 52.037 -0.042 0.000 0.652 207 A CB -0.531 18.436 19.000 -0.055 0.000 0.808 207 A HN 0.487 nan 8.150 nan 0.000 0.449 208 I N -1.186 119.361 120.570 -0.039 0.000 2.286 208 I HA -0.017 4.294 4.170 0.236 0.000 0.245 208 I C 1.939 178.040 176.117 -0.026 0.000 1.104 208 I CA 1.226 62.507 61.300 -0.031 0.000 1.397 208 I CB -0.271 37.712 38.000 -0.028 0.000 1.072 208 I HN 0.478 nan 8.210 nan 0.000 0.417 209 G N 1.292 110.078 108.800 -0.025 0.000 2.141 209 G HA2 -0.263 3.838 3.960 0.236 0.000 0.242 209 G HA3 -0.263 3.838 3.960 0.236 0.000 0.242 209 G C 0.104 174.992 174.900 -0.020 0.000 0.982 209 G CA 0.071 45.159 45.100 -0.020 0.000 0.662 209 G HN 0.364 nan 8.290 nan 0.000 0.527 210 N N 0.959 119.646 118.700 -0.023 0.000 2.462 210 N HA 0.423 5.304 4.740 0.236 0.000 0.242 210 N C -0.539 174.959 175.510 -0.020 0.000 1.010 210 N CA -1.943 51.093 53.050 -0.024 0.000 0.939 210 N CB 1.662 40.130 38.487 -0.033 0.000 1.127 210 N HN 0.099 nan 8.380 nan 0.000 0.509 211 P HA -0.070 nan 4.420 nan 0.000 0.230 211 P C 0.870 178.163 177.300 -0.012 0.000 1.158 211 P CA 0.693 63.786 63.100 -0.012 0.000 0.769 211 P CB 0.258 31.952 31.700 -0.010 0.000 0.807 212 S N -1.041 114.649 115.700 -0.017 0.000 2.496 212 S HA 0.035 4.647 4.470 0.236 0.000 0.224 212 S C 1.020 175.609 174.600 -0.018 0.000 0.996 212 S CA -0.175 58.014 58.200 -0.019 0.000 0.927 212 S CB -1.011 62.175 63.200 -0.023 0.000 0.774 212 S HN 0.036 nan 8.310 nan 0.000 0.524 213 L N 2.181 123.392 121.223 -0.019 0.000 2.439 213 L HA 0.435 4.917 4.340 0.236 0.000 0.269 213 L C 0.804 177.683 176.870 0.015 0.000 1.179 213 L CA -0.377 54.452 54.840 -0.018 0.000 0.828 213 L CB 0.343 42.381 42.059 -0.035 0.000 1.106 213 L HN 0.210 nan 8.230 nan 0.000 0.467 214 R N 1.293 121.824 120.500 0.053 0.000 2.905 214 R HA 0.837 5.318 4.340 0.236 0.000 0.260 214 R C -1.145 175.262 176.300 0.179 0.000 1.086 214 R CA -0.964 55.200 56.100 0.106 0.000 0.978 214 R CB 1.958 32.335 30.300 0.129 0.000 1.215 214 R HN 0.672 nan 8.270 nan 0.000 0.480 215 A N 0.570 123.479 122.820 0.147 0.000 2.380 215 A HA 0.704 5.165 4.320 0.236 0.000 0.315 215 A C -0.516 177.083 177.584 0.025 0.000 1.101 215 A CA -0.692 51.420 52.037 0.126 0.000 0.771 215 A CB 1.522 20.584 19.000 0.103 0.000 1.287 215 A HN 0.451 nan 8.150 nan 0.000 0.436 216 V N -0.576 119.278 119.914 -0.101 0.000 2.715 216 V HA 0.847 5.108 4.120 0.236 0.000 0.310 216 V C -0.583 175.541 176.094 0.048 0.000 1.054 216 V CA -0.717 61.511 62.300 -0.121 0.000 0.928 216 V CB 1.319 32.900 31.823 -0.405 0.000 1.007 216 V HN 0.696 nan 8.190 nan 0.000 0.437 217 I N 2.289 122.959 120.570 0.167 0.000 2.498 217 I HA 0.403 4.714 4.170 0.236 0.000 0.290 217 I C -0.893 175.332 176.117 0.180 0.000 1.032 217 I CA -0.411 61.014 61.300 0.209 0.000 1.073 217 I CB 2.014 40.191 38.000 0.295 0.000 1.251 217 I HN 0.690 nan 8.210 nan 0.000 0.426 218 D N 4.436 124.910 120.400 0.124 0.000 2.344 218 D HA 0.082 4.864 4.640 0.236 0.000 0.253 218 D C 0.806 177.129 176.300 0.037 0.000 1.255 218 D CA 0.049 54.106 54.000 0.095 0.000 0.894 218 D CB 0.935 41.775 40.800 0.067 0.000 1.067 218 D HN 0.634 nan 8.370 nan 0.000 0.492 219 T N -0.421 114.190 114.554 0.094 0.000 3.214 219 T HA 0.042 4.533 4.350 0.236 0.000 0.264 219 T C 1.637 176.284 174.700 -0.087 0.000 1.012 219 T CA 0.112 62.229 62.100 0.028 0.000 0.901 219 T CB -0.165 68.742 68.868 0.066 0.000 1.070 219 T HN 0.209 nan 8.240 nan 0.000 0.561 220 S N 2.677 118.173 115.700 -0.340 0.000 2.370 220 S HA -0.109 4.503 4.470 0.236 0.000 0.226 220 S C 1.608 175.751 174.600 -0.761 0.000 1.033 220 S CA 0.453 58.041 58.200 -1.019 0.000 1.011 220 S CB -0.348 62.462 63.200 -0.650 0.000 0.852 220 S HN 0.628 nan 8.310 nan 0.000 0.457 221 R N 1.148 121.388 120.500 -0.433 0.000 2.615 221 R HA 0.238 4.720 4.340 0.236 0.000 0.448 221 R C -0.209 176.006 176.300 -0.143 0.000 1.009 221 R CA 0.200 56.132 56.100 -0.281 0.000 1.111 221 R CB 0.200 30.366 30.300 -0.223 0.000 1.461 221 R HN 0.564 nan 8.270 nan 0.000 0.587 222 N N -0.554 118.037 118.700 -0.182 0.000 2.234 222 N HA 0.014 4.896 4.740 0.236 0.000 0.227 222 N C 1.051 176.420 175.510 -0.235 0.000 1.151 222 N CA 0.015 52.941 53.050 -0.206 0.000 0.865 222 N CB 0.592 38.965 38.487 -0.191 0.000 1.066 222 N HN 0.157 nan 8.380 nan 0.000 0.515 223 G N 0.708 109.421 108.800 -0.144 0.000 2.471 223 G HA2 -0.207 3.895 3.960 0.236 0.000 0.219 223 G HA3 -0.207 3.895 3.960 0.236 0.000 0.219 223 G C 1.010 175.853 174.900 -0.096 0.000 1.125 223 G CA 0.307 45.377 45.100 -0.051 0.000 0.775 223 G HN 0.325 nan 8.290 nan 0.000 0.548 224 N N 0.308 118.824 118.700 -0.306 0.000 2.204 224 N HA 0.274 5.155 4.740 0.236 0.000 0.219 224 N C 1.222 176.129 175.510 -1.006 0.000 1.151 224 N CA 0.605 53.426 53.050 -0.381 0.000 0.867 224 N CB 0.864 39.239 38.487 -0.186 0.000 1.043 224 N HN 0.414 nan 8.380 nan 0.000 0.516 225 G N 1.673 109.508 108.800 -1.607 0.000 2.697 225 G HA2 -0.244 3.858 3.960 0.236 0.000 0.240 225 G HA3 -0.244 3.858 3.960 0.236 0.000 0.240 225 G C -2.822 171.629 174.900 -0.747 0.000 1.346 225 G CA -0.664 43.366 45.100 -1.784 0.000 0.887 225 G HN 0.166 nan 8.290 nan 0.000 0.569 226 P HA 0.574 nan 4.420 nan 0.000 0.280 226 P C -0.705 176.438 177.300 -0.261 0.000 1.272 226 P CA 0.328 63.251 63.100 -0.295 0.000 0.819 226 P CB 1.691 33.279 31.700 -0.186 0.000 1.122 227 A N 1.019 123.671 122.820 -0.279 0.000 2.654 227 A HA 0.621 5.083 4.320 0.236 0.000 0.345 227 A C 0.970 178.450 177.584 -0.174 0.000 1.368 227 A CA 0.151 52.048 52.037 -0.233 0.000 0.895 227 A CB -1.040 17.777 19.000 -0.305 0.000 1.143 227 A HN 0.813 nan 8.150 nan 0.000 0.490 228 G N 2.223 110.955 108.800 -0.112 0.000 2.622 228 G HA2 -0.340 3.762 3.960 0.236 0.000 0.307 228 G HA3 -0.340 3.762 3.960 0.236 0.000 0.307 228 G C 0.503 175.358 174.900 -0.075 0.000 1.226 228 G CA 0.603 45.657 45.100 -0.078 0.000 0.997 228 G HN 0.709 nan 8.290 nan 0.000 0.551 229 N N 2.247 120.906 118.700 -0.069 0.000 2.275 229 N HA 0.177 5.058 4.740 0.236 0.000 0.236 229 N C -0.135 175.352 175.510 -0.040 0.000 1.154 229 N CA 0.206 53.225 53.050 -0.051 0.000 0.866 229 N CB 0.611 39.074 38.487 -0.041 0.000 1.093 229 N HN 0.677 nan 8.380 nan 0.000 0.515 230 E N 1.004 121.138 120.200 -0.110 0.000 2.265 230 E HA -0.037 4.454 4.350 0.236 0.000 0.272 230 E C 0.727 177.255 176.600 -0.121 0.000 1.067 230 E CA -0.175 56.118 56.400 -0.178 0.000 0.900 230 E CB 0.511 30.049 29.700 -0.269 0.000 1.017 230 E HN 0.471 nan 8.360 nan 0.000 0.431 231 W N 2.883 124.132 121.300 -0.085 0.000 2.996 231 W HA 0.171 4.971 4.660 0.233 0.000 0.270 231 W C 0.273 176.833 176.519 0.069 0.000 1.280 231 W CA -0.336 57.029 57.345 0.033 0.000 1.549 231 W CB -0.057 29.391 29.460 -0.019 0.000 1.079 231 W HN 0.300 nan 8.180 nan 0.000 0.629 232 c N 5.316 123.448 118.600 -0.779 0.000 2.206 232 c HA 0.243 4.954 4.570 0.236 0.000 0.324 232 c C 0.427 174.245 174.090 -0.453 0.000 1.120 232 c CA -0.503 55.298 56.329 -0.879 0.000 1.546 232 c CB -1.617 39.888 42.510 -1.675 0.000 2.023 232 c HN 0.287 nan 8.230 nan 0.000 0.448 233 D N 4.524 124.791 120.400 -0.221 0.000 2.689 233 D HA -0.124 4.657 4.640 0.236 0.000 0.237 233 D C -1.806 174.325 176.300 -0.281 0.000 1.148 233 D CA 0.691 54.573 54.000 -0.197 0.000 0.656 233 D CB -0.754 39.932 40.800 -0.189 0.000 1.050 233 D HN 0.565 nan 8.370 nan 0.000 0.426 234 P HA 0.048 nan 4.420 nan 0.000 0.269 234 P C 0.344 177.438 177.300 -0.342 0.000 1.209 234 P CA -0.021 62.830 63.100 -0.416 0.000 0.776 234 P CB 0.813 32.151 31.700 -0.603 0.000 0.876 235 S N 0.318 115.860 115.700 -0.263 0.000 2.645 235 S HA 0.520 5.132 4.470 0.236 0.000 0.266 235 S C 1.204 175.680 174.600 -0.208 0.000 1.258 235 S CA 0.103 58.178 58.200 -0.207 0.000 0.990 235 S CB 0.338 63.441 63.200 -0.161 0.000 0.967 235 S HN 0.930 nan 8.310 nan 0.000 0.556 236 G N 0.437 109.138 108.800 -0.166 0.000 2.148 236 G HA2 -0.209 3.893 3.960 0.236 0.000 0.254 236 G HA3 -0.209 3.893 3.960 0.236 0.000 0.254 236 G C 0.141 174.944 174.900 -0.163 0.000 0.981 236 G CA -0.008 45.005 45.100 -0.146 0.000 0.670 236 G HN 0.683 nan 8.290 nan 0.000 0.528 237 R N 0.103 120.491 120.500 -0.187 0.000 2.583 237 R HA 0.809 5.291 4.340 0.236 0.000 0.268 237 R C 0.411 176.633 176.300 -0.130 0.000 1.101 237 R CA 0.293 56.288 56.100 -0.175 0.000 1.180 237 R CB 0.726 30.929 30.300 -0.162 0.000 1.128 237 R HN 0.921 nan 8.270 nan 0.000 0.568 238 A N 1.381 124.129 122.820 -0.120 0.000 2.401 238 A HA 0.543 5.004 4.320 0.236 0.000 0.310 238 A C 0.164 177.684 177.584 -0.105 0.000 1.075 238 A CA -0.986 50.993 52.037 -0.097 0.000 0.746 238 A CB 0.775 19.736 19.000 -0.064 0.000 1.277 238 A HN 0.772 nan 8.150 nan 0.000 0.425 239 I N 0.543 121.052 120.570 -0.101 0.000 2.872 239 I HA 0.504 4.816 4.170 0.236 0.000 0.291 239 I C 0.621 176.736 176.117 -0.003 0.000 1.216 239 I CA 0.095 61.315 61.300 -0.134 0.000 1.424 239 I CB 0.322 38.280 38.000 -0.070 0.000 1.351 239 I HN 0.569 nan 8.210 nan 0.000 0.592 240 G N 3.630 112.435 108.800 0.008 0.000 2.671 240 G HA2 0.404 4.505 3.960 0.236 0.000 0.275 240 G HA3 0.404 4.505 3.960 0.236 0.000 0.275 240 G C -0.464 174.652 174.900 0.361 0.000 1.368 240 G CA -0.731 44.443 45.100 0.124 0.000 1.044 240 G HN 0.744 nan 8.290 nan 0.000 0.543 241 T N 2.841 117.544 114.554 0.249 0.000 2.866 241 T HA 0.234 4.725 4.350 0.236 0.000 0.293 241 T C -2.128 172.766 174.700 0.324 0.000 1.005 241 T CA -0.059 62.191 62.100 0.251 0.000 1.162 241 T CB 0.816 69.796 68.868 0.187 0.000 0.968 241 T HN 0.163 nan 8.240 nan 0.000 0.530 242 P HA 0.139 nan 4.420 nan 0.000 0.269 242 P C -0.243 176.892 177.300 -0.276 0.000 1.215 242 P CA -0.402 62.425 63.100 -0.455 0.000 0.780 242 P CB 0.372 31.825 31.700 -0.412 0.000 0.898 243 S N 0.917 116.339 115.700 -0.463 0.000 2.702 243 S HA 0.200 4.812 4.470 0.236 0.000 0.314 243 S C 0.452 175.080 174.600 0.047 0.000 1.244 243 S CA 0.633 58.741 58.200 -0.154 0.000 1.058 243 S CB -0.803 62.270 63.200 -0.212 0.000 0.783 243 S HN 0.646 nan 8.310 nan 0.000 0.503 244 T N 0.632 115.276 114.554 0.151 0.000 2.886 244 T HA 0.398 4.890 4.350 0.236 0.000 0.330 244 T C 0.916 175.729 174.700 0.189 0.000 1.488 244 T CA -0.186 62.030 62.100 0.193 0.000 1.054 244 T CB 1.179 70.127 68.868 0.132 0.000 1.348 244 T HN 0.569 nan 8.240 nan 0.000 0.489 245 T N 0.268 114.914 114.554 0.153 0.000 3.100 245 T HA 0.167 4.658 4.350 0.236 0.000 0.253 245 T C 0.587 175.262 174.700 -0.042 0.000 1.118 245 T CA 0.284 62.426 62.100 0.069 0.000 1.058 245 T CB -0.624 68.271 68.868 0.044 0.000 0.953 245 T HN 0.597 nan 8.240 nan 0.000 0.515 246 N N 2.552 121.230 118.700 -0.037 0.000 3.124 246 N HA 0.183 5.064 4.740 0.236 0.000 0.284 246 N C 1.087 176.523 175.510 -0.124 0.000 1.209 246 N CA -0.081 52.945 53.050 -0.041 0.000 1.149 246 N CB 0.614 39.115 38.487 0.023 0.000 1.434 246 N HN 0.486 nan 8.380 nan 0.000 0.529 247 T N -2.875 111.504 114.554 -0.291 0.000 3.057 247 T HA 0.156 4.648 4.350 0.236 0.000 0.254 247 T C 1.666 176.288 174.700 -0.130 0.000 1.094 247 T CA 0.390 62.148 62.100 -0.571 0.000 1.088 247 T CB 0.164 68.567 68.868 -0.774 0.000 0.934 247 T HN 0.375 nan 8.240 nan 0.000 0.497 248 G N 1.116 109.885 108.800 -0.051 0.000 2.155 248 G HA2 -0.210 3.892 3.960 0.236 0.000 0.257 248 G HA3 -0.210 3.892 3.960 0.236 0.000 0.257 248 G C -0.286 174.626 174.900 0.021 0.000 0.983 248 G CA 0.320 45.429 45.100 0.016 0.000 0.676 248 G HN 0.738 nan 8.290 nan 0.000 0.528 249 D N -0.711 119.685 120.400 -0.006 0.000 2.855 249 D HA 0.372 5.154 4.640 0.236 0.000 0.241 249 D C -1.389 174.913 176.300 0.003 0.000 1.277 249 D CA -1.264 52.746 54.000 0.016 0.000 0.918 249 D CB 2.012 42.841 40.800 0.048 0.000 1.462 249 D HN -0.016 nan 8.370 nan 0.000 0.559 250 P HA -0.071 nan 4.420 nan 0.000 0.225 250 P C 1.287 178.597 177.300 0.017 0.000 1.148 250 P CA 0.586 63.692 63.100 0.011 0.000 0.779 250 P CB 0.324 32.031 31.700 0.012 0.000 0.780 251 M N -1.218 118.397 119.600 0.025 0.000 2.541 251 M HA 0.111 4.733 4.480 0.236 0.000 0.252 251 M C 0.739 177.066 176.300 0.045 0.000 1.125 251 M CA 0.174 55.495 55.300 0.034 0.000 1.091 251 M CB -0.316 32.306 32.600 0.036 0.000 1.420 251 M HN -0.141 nan 8.290 nan 0.000 0.486 252 I N 1.003 121.590 120.570 0.029 0.000 2.337 252 I HA 0.157 4.468 4.170 0.236 0.000 0.285 252 I C 0.713 176.820 176.117 -0.016 0.000 1.041 252 I CA -0.355 60.956 61.300 0.018 0.000 1.199 252 I CB 0.705 38.712 38.000 0.011 0.000 1.370 252 I HN -0.021 nan 8.210 nan 0.000 0.470 253 D N 4.942 125.367 120.400 0.042 0.000 2.117 253 D HA 0.016 4.797 4.640 0.236 0.000 0.197 253 D C 0.797 177.149 176.300 0.087 0.000 0.987 253 D CA 1.256 55.315 54.000 0.099 0.000 0.829 253 D CB 0.620 41.536 40.800 0.193 0.000 0.961 253 D HN 0.681 nan 8.370 nan 0.000 0.460 254 A N -0.989 121.839 122.820 0.013 0.000 2.605 254 A HA 0.484 4.946 4.320 0.236 0.000 0.294 254 A C -1.611 175.970 177.584 -0.004 0.000 1.062 254 A CA -0.705 51.327 52.037 -0.008 0.000 0.682 254 A CB 0.664 19.738 19.000 0.124 0.000 1.278 254 A HN -0.106 nan 8.150 nan 0.000 0.410 255 F N 1.109 121.098 119.950 0.065 0.000 2.405 255 F HA 0.668 5.238 4.527 0.072 0.000 0.355 255 F C 0.155 175.965 175.800 0.016 0.000 1.121 255 F CA -0.907 57.132 58.000 0.065 0.000 1.112 255 F CB 1.013 40.076 39.000 0.105 0.000 1.126 255 F HN 0.371 nan 8.300 nan 0.000 0.481 256 L N 2.002 123.350 121.223 0.208 0.000 2.370 256 L HA 0.427 4.909 4.340 0.236 0.000 0.266 256 L C -1.139 175.921 176.870 0.316 0.000 1.002 256 L CA -0.926 53.962 54.840 0.079 0.000 0.818 256 L CB 2.067 44.086 42.059 -0.066 0.000 1.325 256 L HN 0.457 nan 8.230 nan 0.000 0.418 257 W N 3.546 124.841 121.300 -0.007 0.000 2.365 257 W HA 0.362 5.156 4.660 0.224 0.000 0.371 257 W C 0.785 177.348 176.519 0.073 0.000 1.006 257 W CA -0.786 56.581 57.345 0.036 0.000 1.528 257 W CB -0.181 29.306 29.460 0.045 0.000 1.497 257 W HN 0.447 nan 8.180 nan 0.000 0.367 258 I N 1.412 122.140 120.570 0.263 0.000 2.260 258 I HA -0.124 4.187 4.170 0.236 0.000 0.237 258 I C 1.565 177.978 176.117 0.495 0.000 1.075 258 I CA 0.531 61.988 61.300 0.261 0.000 1.376 258 I CB -0.404 37.691 38.000 0.159 0.000 1.107 258 I HN -0.123 nan 8.210 nan 0.000 0.420 259 K N 1.803 122.455 120.400 0.421 0.000 2.380 259 K HA 0.172 4.633 4.320 0.236 0.000 0.267 259 K C -0.923 175.756 176.600 0.132 0.000 0.990 259 K CA 0.230 56.686 56.287 0.282 0.000 0.946 259 K CB 0.428 32.962 32.500 0.056 0.000 0.937 259 K HN 0.011 nan 8.250 nan 0.000 0.491 260 L N 6.548 127.796 121.223 0.042 0.000 2.262 260 L HA 0.382 4.863 4.340 0.236 0.000 0.288 260 L C -2.164 174.688 176.870 -0.030 0.000 1.035 260 L CA -1.903 52.974 54.840 0.062 0.000 0.820 260 L CB 1.370 43.480 42.059 0.084 0.000 1.204 260 L HN 0.630 nan 8.230 nan 0.000 0.424 261 P HA 0.134 nan 4.420 nan 0.000 0.262 261 P C 0.933 178.252 177.300 0.031 0.000 1.182 261 P CA 0.729 63.732 63.100 -0.162 0.000 0.761 261 P CB 0.894 32.377 31.700 -0.360 0.000 0.795 262 G N 2.027 110.787 108.800 -0.068 0.000 2.258 262 G HA2 -0.223 3.879 3.960 0.236 0.000 0.233 262 G HA3 -0.223 3.879 3.960 0.236 0.000 0.233 262 G C -0.002 174.796 174.900 -0.170 0.000 1.006 262 G CA -0.369 44.608 45.100 -0.205 0.000 0.620 262 G HN 0.558 nan 8.290 nan 0.000 0.511 263 E N 1.491 121.698 120.200 0.011 0.000 2.259 263 E HA 0.545 5.036 4.350 0.236 0.000 0.281 263 E C 0.785 177.329 176.600 -0.093 0.000 1.037 263 E CA 0.094 56.485 56.400 -0.015 0.000 0.854 263 E CB 1.245 30.930 29.700 -0.024 0.000 1.051 263 E HN 0.658 nan 8.360 nan 0.000 0.409 264 A N 3.215 125.977 122.820 -0.097 0.000 2.406 264 A HA 0.003 4.465 4.320 0.236 0.000 0.243 264 A C 0.457 177.998 177.584 -0.072 0.000 1.082 264 A CA -0.265 51.715 52.037 -0.096 0.000 0.786 264 A CB 0.314 19.258 19.000 -0.093 0.000 1.029 264 A HN 0.640 nan 8.150 nan 0.000 0.495 265 D N 0.094 120.468 120.400 -0.044 0.000 2.333 265 D HA 0.236 5.017 4.640 0.236 0.000 0.208 265 D C 1.236 177.568 176.300 0.053 0.000 0.984 265 D CA 1.499 55.520 54.000 0.034 0.000 0.873 265 D CB 0.556 41.411 40.800 0.091 0.000 0.935 265 D HN 1.045 nan 8.370 nan 0.000 0.521 266 G N -0.430 108.351 108.800 -0.031 0.000 2.273 266 G HA2 -0.214 3.888 3.960 0.236 0.000 0.162 266 G HA3 -0.214 3.888 3.960 0.236 0.000 0.162 266 G C 1.081 175.929 174.900 -0.086 0.000 1.006 266 G CA 0.124 45.209 45.100 -0.024 0.000 0.704 266 G HN 0.357 nan 8.290 nan 0.000 0.487 267 c N 0.192 118.703 118.600 -0.148 0.000 2.800 267 c HA 0.368 5.079 4.570 0.236 0.000 0.379 267 c C 2.498 176.507 174.090 -0.135 0.000 1.304 267 c CA 0.981 57.209 56.329 -0.169 0.000 1.960 267 c CB -0.656 41.696 42.510 -0.262 0.000 2.599 267 c HN 0.674 nan 8.230 nan 0.000 0.578 268 I N -0.781 119.710 120.570 -0.131 0.000 3.427 268 I HA 0.493 4.804 4.170 0.236 0.000 0.288 268 I C 0.656 176.716 176.117 -0.095 0.000 1.249 268 I CA 0.628 61.858 61.300 -0.116 0.000 1.421 268 I CB -0.140 37.781 38.000 -0.132 0.000 1.086 268 I HN 0.186 nan 8.210 nan 0.000 0.448 269 A N 0.605 123.374 122.820 -0.084 0.000 2.566 269 A HA 0.634 5.096 4.320 0.236 0.000 0.290 269 A C -0.073 177.484 177.584 -0.045 0.000 1.071 269 A CA -0.150 51.851 52.037 -0.061 0.000 0.658 269 A CB -0.122 18.838 19.000 -0.066 0.000 1.285 269 A HN 0.246 nan 8.150 nan 0.000 0.427 270 G N 0.127 108.911 108.800 -0.025 0.000 2.391 270 G HA2 0.587 4.689 3.960 0.236 0.000 0.234 270 G HA3 0.587 4.689 3.960 0.236 0.000 0.234 270 G C 0.600 175.490 174.900 -0.017 0.000 1.284 270 G CA 0.513 45.606 45.100 -0.011 0.000 0.873 270 G HN 2.006 nan 8.290 nan 0.000 0.549 271 A N 1.121 123.935 122.820 -0.010 0.000 2.540 271 A HA 0.537 4.999 4.320 0.236 0.000 0.239 271 A C 1.725 179.280 177.584 -0.049 0.000 1.061 271 A CA 1.217 53.237 52.037 -0.028 0.000 0.758 271 A CB -0.165 18.829 19.000 -0.010 0.000 0.991 271 A HN 2.628 nan 8.150 nan 0.000 0.502 272 G N 0.666 109.415 108.800 -0.086 0.000 2.241 272 G HA2 -0.213 3.888 3.960 0.236 0.000 0.244 272 G HA3 -0.213 3.888 3.960 0.236 0.000 0.244 272 G C 0.292 175.182 174.900 -0.016 0.000 0.998 272 G CA 0.336 45.382 45.100 -0.089 0.000 0.621 272 G HN 0.873 nan 8.290 nan 0.000 0.519 273 Q N -0.017 119.781 119.800 -0.003 0.000 2.313 273 Q HA 0.438 4.919 4.340 0.236 0.000 0.266 273 Q C -0.153 175.873 176.000 0.043 0.000 0.989 273 Q CA -0.470 55.354 55.803 0.035 0.000 0.890 273 Q CB 0.838 29.584 28.738 0.013 0.000 1.200 273 Q HN 0.360 nan 8.270 nan 0.000 0.396 274 F N 2.894 122.813 119.950 -0.051 0.000 2.467 274 F HA 0.174 4.841 4.527 0.234 0.000 0.362 274 F C -0.362 175.356 175.800 -0.138 0.000 1.090 274 F CA -0.458 57.486 58.000 -0.093 0.000 1.202 274 F CB 0.646 39.607 39.000 -0.066 0.000 1.113 274 F HN 0.157 nan 8.300 nan 0.000 0.541 275 V N 9.850 129.253 119.914 -0.853 0.000 2.304 275 V HA 0.219 4.480 4.120 0.236 0.000 0.278 275 V C -1.576 173.924 176.094 -0.991 0.000 1.018 275 V CA -1.174 60.731 62.300 -0.658 0.000 0.814 275 V CB 1.224 32.816 31.823 -0.385 0.000 1.021 275 V HN 0.669 nan 8.190 nan 0.000 0.440 276 P HA -0.183 nan 4.420 nan 0.000 0.217 276 P C 1.386 178.381 177.300 -0.507 0.000 1.150 276 P CA 1.017 63.521 63.100 -0.993 0.000 0.832 276 P CB 0.637 31.688 31.700 -1.082 0.000 0.787 277 Q N 0.630 120.234 119.800 -0.327 0.000 2.119 277 Q HA -0.065 4.417 4.340 0.236 0.000 0.201 277 Q C 2.212 178.132 176.000 -0.134 0.000 0.972 277 Q CA 1.966 57.677 55.803 -0.153 0.000 0.847 277 Q CB -1.263 27.409 28.738 -0.110 0.000 0.903 277 Q HN 0.150 nan 8.270 nan 0.000 0.433 278 A N 0.199 122.879 122.820 -0.233 0.000 1.898 278 A HA -0.016 4.446 4.320 0.236 0.000 0.216 278 A C 2.280 179.737 177.584 -0.210 0.000 1.181 278 A CA 1.757 53.666 52.037 -0.212 0.000 0.620 278 A CB -1.156 17.698 19.000 -0.244 0.000 0.819 278 A HN 0.500 nan 8.150 nan 0.000 0.442 279 A N -1.303 121.332 122.820 -0.309 0.000 1.877 279 A HA -0.147 4.314 4.320 0.236 0.000 0.216 279 A C 2.170 179.717 177.584 -0.061 0.000 1.186 279 A CA 1.760 53.676 52.037 -0.203 0.000 0.620 279 A CB -0.931 17.909 19.000 -0.266 0.000 0.822 279 A HN 0.731 nan 8.150 nan 0.000 0.443 280 Y N 0.856 121.058 120.300 -0.162 0.000 2.128 280 Y HA -0.216 4.477 4.550 0.238 0.000 0.284 280 Y C 2.269 178.131 175.900 -0.064 0.000 1.154 280 Y CA 2.281 60.333 58.100 -0.081 0.000 1.149 280 Y CB -0.380 38.032 38.460 -0.081 0.000 0.976 280 Y HN 0.498 nan 8.280 nan 0.000 0.505 281 E N -0.122 120.025 120.200 -0.089 0.000 2.085 281 E HA -0.254 4.238 4.350 0.236 0.000 0.194 281 E C 2.193 178.687 176.600 -0.177 0.000 0.994 281 E CA 1.969 58.277 56.400 -0.153 0.000 0.801 281 E CB -0.315 29.336 29.700 -0.081 0.000 0.743 281 E HN 0.736 nan 8.360 nan 0.000 0.453 282 M N -0.954 118.558 119.600 -0.146 0.000 2.419 282 M HA 0.174 4.795 4.480 0.236 0.000 0.264 282 M C 2.252 178.483 176.300 -0.116 0.000 1.082 282 M CA 1.340 56.561 55.300 -0.131 0.000 1.119 282 M CB 0.043 32.565 32.600 -0.130 0.000 1.398 282 M HN -0.014 nan 8.290 nan 0.000 0.453 283 A N 2.546 125.292 122.820 -0.123 0.000 1.897 283 A HA 0.001 4.462 4.320 0.236 0.000 0.215 283 A C 2.243 179.752 177.584 -0.124 0.000 1.181 283 A CA 1.510 53.502 52.037 -0.075 0.000 0.620 283 A CB -0.889 18.091 19.000 -0.032 0.000 0.821 283 A HN 0.769 nan 8.150 nan 0.000 0.443 284 I N -3.295 117.115 120.570 -0.266 0.000 2.928 284 I HA 0.112 4.424 4.170 0.236 0.000 0.266 284 I C 2.076 178.111 176.117 -0.136 0.000 1.234 284 I CA 1.114 62.269 61.300 -0.241 0.000 1.483 284 I CB -0.227 37.525 38.000 -0.412 0.000 1.097 284 I HN 0.150 nan 8.210 nan 0.000 0.455 285 A N 1.521 124.267 122.820 -0.123 0.000 2.119 285 A HA 0.431 4.892 4.320 0.236 0.000 0.217 285 A C 1.708 179.270 177.584 -0.036 0.000 1.153 285 A CA 0.757 52.749 52.037 -0.076 0.000 0.692 285 A CB -0.595 18.354 19.000 -0.085 0.000 0.799 285 A HN 0.592 nan 8.150 nan 0.000 0.458 286 A N 0.000 122.806 122.820 -0.023 0.000 2.254 286 A HA 0.000 4.462 4.320 0.236 0.000 0.244 286 A CA 0.000 52.048 52.037 0.019 0.000 0.836 286 A CB 0.000 19.030 19.000 0.049 0.000 0.831 286 A HN 0.000 nan 8.150 nan 0.000 0.486