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 1vsp_1_K DATA FIRST_RESID 1 DATA SEQUENCE MLMPRRMKYR KQQRGRLKGA TKGGDYVAFG DFGLVALEPA WITAQQIEAA DATA SEQUENCE RVAMVRHFRR GGKIFIRIFP DKPYTKKPLE VRMGKGKGNV EGYVAVVKPG DATA SEQUENCE RVMFEVAGVT EEQAMEALRI AGHKLPIKTK IVRRDAY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 L N 1.937 123.163 121.223 0.004 0.000 1.096 2 L HA -0.136 4.204 4.340 -0.000 0.000 0.399 2 L C -0.284 176.589 176.870 0.005 0.000 1.003 2 L CA 0.794 55.636 54.840 0.005 0.000 1.217 2 L CB -0.831 41.231 42.059 0.005 0.000 0.817 2 L HN 0.866 nan 8.230 nan 0.000 0.447 3 M N 0.886 120.490 119.600 0.006 0.000 1.784 3 M HA 0.196 4.676 4.480 -0.000 0.000 0.334 3 M C -1.219 175.085 176.300 0.007 0.000 0.867 3 M CA 0.428 55.732 55.300 0.006 0.000 1.132 3 M CB -1.094 31.510 32.600 0.005 0.000 2.208 3 M HN 0.682 nan 8.290 nan 0.000 0.787 4 P HA 0.011 nan 4.420 nan 0.000 0.220 4 P C 0.003 177.306 177.300 0.004 0.000 1.253 4 P CA 0.632 63.735 63.100 0.005 0.000 0.739 4 P CB 0.131 31.834 31.700 0.004 0.000 0.708 5 R N -2.492 118.008 120.500 0.001 0.000 3.519 5 R HA 0.752 5.092 4.340 -0.000 0.000 0.259 5 R C -1.516 174.774 176.300 -0.016 0.000 0.988 5 R CA -0.918 55.179 56.100 -0.004 0.000 0.836 5 R CB 0.789 31.086 30.300 -0.005 0.000 1.632 5 R HN 0.167 nan 8.270 nan 0.000 0.406 6 R N 0.800 121.276 120.500 -0.040 0.000 3.776 6 R HA 0.243 4.583 4.340 -0.000 0.000 0.314 6 R C -2.077 174.126 176.300 -0.163 0.000 0.920 6 R CA 0.186 56.245 56.100 -0.068 0.000 1.117 6 R CB -0.106 30.169 30.300 -0.041 0.000 1.365 6 R HN 0.826 nan 8.270 nan 0.000 0.437 7 M N 2.897 122.366 119.600 -0.218 0.000 2.571 7 M HA 0.432 4.912 4.480 -0.000 0.000 0.179 7 M C -1.218 174.896 176.300 -0.309 0.000 1.009 7 M CA -0.869 54.131 55.300 -0.500 0.000 0.864 7 M CB 1.474 33.708 32.600 -0.609 0.000 3.064 7 M HN 0.344 nan 8.290 nan 0.000 0.364 8 K N 0.325 120.614 120.400 -0.184 0.000 6.951 8 K HA -0.253 4.067 4.320 -0.000 0.000 0.575 8 K C -0.001 176.648 176.600 0.082 0.000 2.580 8 K CA 1.231 57.520 56.287 0.004 0.000 2.030 8 K CB -1.076 31.454 32.500 0.049 0.000 2.303 8 K HN 0.931 nan 8.250 nan 0.000 0.183 9 Y N 1.040 121.330 120.300 -0.018 0.000 2.193 9 Y HA -0.182 4.368 4.550 -0.000 0.000 0.285 9 Y C 1.386 177.286 175.900 0.000 0.000 1.166 9 Y CA 1.845 59.941 58.100 -0.007 0.000 1.181 9 Y CB 0.028 38.489 38.460 0.002 0.000 0.976 9 Y HN 0.523 nan 8.280 nan 0.000 0.520 10 R N -0.405 119.803 120.500 -0.486 0.000 2.868 10 R HA 0.177 4.517 4.340 -0.000 0.000 0.094 10 R C 1.961 178.146 176.300 -0.192 0.000 0.704 10 R CA 0.489 56.302 56.100 -0.479 0.000 0.526 10 R CB -0.556 29.241 30.300 -0.839 0.000 0.443 10 R HN 0.225 nan 8.270 nan 0.000 0.332 11 K N 1.200 121.500 120.400 -0.168 0.000 2.202 11 K HA 0.042 4.362 4.320 -0.000 0.000 0.201 11 K C 0.048 176.673 176.600 0.042 0.000 1.051 11 K CA 0.885 57.151 56.287 -0.035 0.000 0.977 11 K CB -0.054 32.422 32.500 -0.041 0.000 0.792 11 K HN 0.228 nan 8.250 nan 0.000 0.469 12 Q N 1.750 121.595 119.800 0.075 0.000 2.385 12 Q HA -0.217 4.123 4.340 -0.000 0.000 0.311 12 Q C -0.847 175.202 176.000 0.082 0.000 1.259 12 Q CA 1.423 57.297 55.803 0.118 0.000 0.921 12 Q CB -1.786 27.049 28.738 0.161 0.000 1.209 12 Q HN 0.563 nan 8.270 nan 0.000 0.473 13 Q N -1.800 118.030 119.800 0.051 0.000 0.503 13 Q HA -0.195 4.145 4.340 -0.000 0.000 0.219 13 Q C -0.293 175.714 176.000 0.012 0.000 1.105 13 Q CA 1.608 57.427 55.803 0.027 0.000 0.198 13 Q CB -0.438 28.316 28.738 0.027 0.000 5.618 13 Q HN 0.560 nan 8.270 nan 0.000 0.294 14 R N 0.096 120.588 120.500 -0.013 0.000 2.754 14 R HA 0.700 5.040 4.340 -0.000 0.000 0.255 14 R C -0.555 175.708 176.300 -0.061 0.000 1.723 14 R CA 0.214 56.289 56.100 -0.042 0.000 1.596 14 R CB 0.246 30.522 30.300 -0.040 0.000 1.424 14 R HN 1.126 nan 8.270 nan 0.000 0.662 15 G N 1.390 110.150 108.800 -0.066 0.000 2.476 15 G HA2 0.443 4.403 3.960 -0.000 0.000 0.309 15 G HA3 0.443 4.403 3.960 -0.000 0.000 0.309 15 G C -1.698 173.162 174.900 -0.067 0.000 1.575 15 G CA -0.596 44.460 45.100 -0.073 0.000 0.913 15 G HN 0.473 nan 8.290 nan 0.000 0.623 16 R N 0.849 121.297 120.500 -0.086 0.000 3.270 16 R HA 0.812 5.152 4.340 -0.000 0.000 0.252 16 R C -0.189 176.065 176.300 -0.077 0.000 1.331 16 R CA -0.333 55.724 56.100 -0.072 0.000 1.028 16 R CB 0.612 30.862 30.300 -0.084 0.000 1.450 16 R HN 0.805 nan 8.270 nan 0.000 0.471 17 L N -2.507 118.675 121.223 -0.067 0.000 3.291 17 L HA 0.660 5.000 4.340 -0.000 0.000 0.223 17 L C -0.799 176.049 176.870 -0.037 0.000 1.945 17 L CA -0.485 54.324 54.840 -0.052 0.000 2.049 17 L CB -1.003 41.047 42.059 -0.015 0.000 2.006 17 L HN 0.801 nan 8.230 nan 0.000 0.571 18 K N -1.037 119.386 120.400 0.038 0.000 2.305 18 K HA 0.865 5.185 4.320 -0.000 0.000 0.268 18 K C -0.310 176.374 176.600 0.140 0.000 1.034 18 K CA -0.176 56.190 56.287 0.131 0.000 0.879 18 K CB 2.105 34.709 32.500 0.173 0.000 1.506 18 K HN 0.925 nan 8.250 nan 0.000 0.425 19 G N -1.052 107.857 108.800 0.183 0.000 2.591 19 G HA2 0.423 4.383 3.960 -0.000 0.000 0.104 19 G HA3 0.423 4.383 3.960 -0.000 0.000 0.104 19 G C -0.500 174.466 174.900 0.110 0.000 1.097 19 G CA 0.364 45.540 45.100 0.126 0.000 1.076 19 G HN 1.303 nan 8.290 nan 0.000 0.485 20 A N -2.949 119.921 122.820 0.083 0.000 2.011 20 A HA 0.460 4.780 4.320 -0.000 0.000 0.183 20 A C 1.806 179.419 177.584 0.047 0.000 2.000 20 A CA 1.835 53.901 52.037 0.047 0.000 1.623 20 A CB -1.201 17.815 19.000 0.027 0.000 1.510 20 A HN 2.617 nan 8.150 nan 0.000 0.297 21 T N 0.155 114.740 114.554 0.051 0.000 5.768 21 T HA -0.382 3.968 4.350 -0.000 0.000 0.343 21 T C 0.636 175.361 174.700 0.042 0.000 0.895 21 T CA 2.489 64.618 62.100 0.049 0.000 2.102 21 T CB -2.157 66.748 68.868 0.061 0.000 2.397 21 T HN 1.528 nan 8.240 nan 0.000 1.010 22 K N -0.148 120.272 120.400 0.034 0.000 3.193 22 K HA -0.203 4.117 4.320 -0.000 0.000 0.294 22 K C 1.783 178.404 176.600 0.036 0.000 1.185 22 K CA 0.707 57.011 56.287 0.029 0.000 0.866 22 K CB -2.312 30.204 32.500 0.026 0.000 1.227 22 K HN 1.250 nan 8.250 nan 0.000 0.467 23 G N 0.090 108.917 108.800 0.046 0.000 2.674 23 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.375 23 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.375 23 G C 0.784 175.716 174.900 0.054 0.000 1.175 23 G CA 1.496 46.630 45.100 0.056 0.000 0.925 23 G HN 1.389 nan 8.290 nan 0.000 0.606 24 G N -1.212 107.621 108.800 0.054 0.000 2.250 24 G HA2 0.569 4.529 3.960 -0.000 0.000 0.196 24 G HA3 0.569 4.529 3.960 -0.000 0.000 0.196 24 G C -0.482 174.457 174.900 0.065 0.000 1.308 24 G CA 0.913 46.048 45.100 0.058 0.000 1.207 24 G HN 3.176 nan 8.290 nan 0.000 0.505 25 D N -3.250 117.200 120.400 0.083 0.000 3.974 25 D HA 0.312 4.952 4.640 -0.000 0.000 0.322 25 D C -1.572 174.817 176.300 0.149 0.000 1.087 25 D CA -0.376 53.681 54.000 0.094 0.000 0.879 25 D CB -0.522 40.319 40.800 0.069 0.000 2.066 25 D HN 1.344 nan 8.370 nan 0.000 0.577 26 Y N 2.084 122.381 120.300 -0.006 0.000 2.341 26 Y HA 0.509 5.059 4.550 -0.000 0.000 0.338 26 Y C 1.878 177.781 175.900 0.004 0.000 0.965 26 Y CA 0.129 58.224 58.100 -0.007 0.000 1.108 26 Y CB 1.297 39.740 38.460 -0.028 0.000 1.180 26 Y HN 0.893 nan 8.280 nan 0.000 0.458 27 V N 2.259 121.875 119.914 -0.497 0.000 2.401 27 V HA -0.327 3.793 4.120 -0.000 0.000 0.187 27 V C 0.525 176.579 176.094 -0.066 0.000 0.887 27 V CA 1.706 63.836 62.300 -0.283 0.000 1.374 27 V CB -1.943 29.681 31.823 -0.331 0.000 0.921 27 V HN 1.670 nan 8.190 nan 0.000 0.491 28 A N -2.737 120.083 122.820 -0.000 0.000 4.887 28 A HA 0.721 5.041 4.320 -0.000 0.000 0.228 28 A C 0.000 177.674 177.584 0.150 0.000 0.933 28 A CA 0.294 52.355 52.037 0.041 0.000 0.598 28 A CB -0.177 18.850 19.000 0.046 0.000 1.909 28 A HN 1.347 nan 8.150 nan 0.000 0.946 29 F N -1.300 118.545 119.950 -0.176 0.000 2.532 29 F HA 0.333 4.860 4.527 -0.000 0.000 0.372 29 F C 1.402 176.996 175.800 -0.342 0.000 0.806 29 F CA 0.232 58.092 58.000 -0.234 0.000 0.992 29 F CB 0.444 39.303 39.000 -0.236 0.000 0.990 29 F HN 0.956 nan 8.300 nan 0.000 0.632 30 G N 0.625 109.149 108.800 -0.460 0.000 2.616 30 G HA2 0.191 4.151 3.960 -0.000 0.000 0.268 30 G HA3 0.191 4.151 3.960 -0.000 0.000 0.268 30 G C -0.332 174.597 174.900 0.048 0.000 1.213 30 G CA 0.078 44.864 45.100 -0.523 0.000 0.926 30 G HN 0.116 nan 8.290 nan 0.000 0.523 31 D N -0.434 120.138 120.400 0.285 0.000 2.003 31 D HA -0.053 4.587 4.640 -0.000 0.000 0.251 31 D C 0.964 177.373 176.300 0.182 0.000 1.063 31 D CA 0.958 55.061 54.000 0.171 0.000 0.968 31 D CB -0.216 40.684 40.800 0.167 0.000 1.349 31 D HN 0.230 nan 8.370 nan 0.000 0.514 32 F N -0.231 119.812 119.950 0.156 0.000 2.646 32 F HA 0.319 4.846 4.527 -0.000 0.000 0.321 32 F C 1.163 177.058 175.800 0.159 0.000 1.241 32 F CA 1.131 59.206 58.000 0.126 0.000 1.365 32 F CB 0.290 39.353 39.000 0.106 0.000 1.143 32 F HN 0.041 nan 8.300 nan 0.000 0.601 33 G N 1.551 110.618 108.800 0.445 0.000 2.659 33 G HA2 0.542 4.502 3.960 -0.000 0.000 0.291 33 G HA3 0.542 4.502 3.960 -0.000 0.000 0.291 33 G C -2.105 172.939 174.900 0.240 0.000 1.379 33 G CA -0.718 44.550 45.100 0.281 0.000 1.254 33 G HN 0.538 nan 8.290 nan 0.000 0.590 34 L N 3.208 124.549 121.223 0.196 0.000 2.316 34 L HA 0.582 4.922 4.340 -0.000 0.000 0.280 34 L C 0.730 177.647 176.870 0.078 0.000 1.006 34 L CA -1.211 53.703 54.840 0.124 0.000 0.836 34 L CB 1.635 43.754 42.059 0.101 0.000 1.221 34 L HN 0.530 nan 8.230 nan 0.000 0.418 35 V N 0.725 120.670 119.914 0.053 0.000 3.295 35 V HA 0.901 5.021 4.120 -0.000 0.000 0.308 35 V C 0.447 176.542 176.094 0.001 0.000 1.068 35 V CA -0.344 61.973 62.300 0.029 0.000 1.062 35 V CB 1.477 33.315 31.823 0.025 0.000 1.162 35 V HN 0.782 nan 8.190 nan 0.000 0.456 36 A N 1.787 124.603 122.820 -0.006 0.000 2.326 36 A HA 0.941 5.261 4.320 -0.000 0.000 0.303 36 A C -0.430 177.142 177.584 -0.019 0.000 1.164 36 A CA -0.928 51.095 52.037 -0.024 0.000 0.929 36 A CB 0.872 19.854 19.000 -0.030 0.000 1.363 36 A HN 0.995 nan 8.150 nan 0.000 0.498 37 L N -1.338 119.869 121.223 -0.027 0.000 2.341 37 L HA 0.560 4.900 4.340 -0.000 0.000 0.254 37 L C -0.825 176.023 176.870 -0.036 0.000 1.040 37 L CA -0.887 53.937 54.840 -0.027 0.000 0.837 37 L CB 1.393 43.436 42.059 -0.027 0.000 1.425 37 L HN 0.946 nan 8.230 nan 0.000 0.414 38 E N 1.059 121.235 120.200 -0.039 0.000 7.203 38 E HA -0.141 4.209 4.350 -0.000 0.000 0.437 38 E C -2.510 174.051 176.600 -0.065 0.000 0.425 38 E CA -0.225 56.141 56.400 -0.057 0.000 0.747 38 E CB -0.548 29.108 29.700 -0.074 0.000 0.925 38 E HN 0.313 nan 8.360 nan 0.000 0.314 39 P HA 0.370 nan 4.420 nan 0.000 0.287 39 P C -0.819 176.397 177.300 -0.140 0.000 1.307 39 P CA 0.186 63.247 63.100 -0.066 0.000 0.777 39 P CB 1.665 33.342 31.700 -0.038 0.000 0.883 40 A N 3.808 126.532 122.820 -0.160 0.000 5.810 40 A HA 0.710 5.030 4.320 -0.000 0.000 0.151 40 A C -1.568 175.895 177.584 -0.202 0.000 0.903 40 A CA -0.527 51.277 52.037 -0.389 0.000 1.207 40 A CB 0.515 19.192 19.000 -0.539 0.000 2.339 40 A HN 0.442 nan 8.150 nan 0.000 1.102 41 W N -0.171 121.104 121.300 -0.041 0.000 2.799 41 W HA 0.728 5.388 4.660 -0.000 0.000 0.349 41 W C -0.669 175.807 176.519 -0.072 0.000 1.100 41 W CA -0.962 56.345 57.345 -0.063 0.000 1.174 41 W CB 1.243 30.638 29.460 -0.108 0.000 1.427 41 W HN 0.612 nan 8.180 nan 0.000 0.547 42 I N 1.971 122.636 120.570 0.159 0.000 2.474 42 I HA 0.353 4.523 4.170 -0.000 0.000 0.294 42 I C -0.646 175.503 176.117 0.053 0.000 1.005 42 I CA -0.166 61.178 61.300 0.074 0.000 1.113 42 I CB 2.111 40.145 38.000 0.056 0.000 1.289 42 I HN 0.371 nan 8.210 nan 0.000 0.436 43 T N 6.143 120.717 114.554 0.033 0.000 2.743 43 T HA 0.483 4.833 4.350 -0.000 0.000 0.292 43 T C 1.230 175.954 174.700 0.040 0.000 0.972 43 T CA 0.147 62.262 62.100 0.025 0.000 0.967 43 T CB 0.857 69.729 68.868 0.008 0.000 0.926 43 T HN 0.770 nan 8.240 nan 0.000 0.459 44 A N 4.499 127.354 122.820 0.058 0.000 2.042 44 A HA -0.182 4.138 4.320 -0.000 0.000 0.222 44 A C 2.192 179.808 177.584 0.053 0.000 1.167 44 A CA 1.901 53.977 52.037 0.064 0.000 0.649 44 A CB -0.613 18.427 19.000 0.066 0.000 0.809 44 A HN 0.938 nan 8.150 nan 0.000 0.457 45 Q N -1.311 118.514 119.800 0.042 0.000 2.096 45 Q HA -0.285 4.055 4.340 -0.000 0.000 0.204 45 Q C 2.350 178.366 176.000 0.027 0.000 0.982 45 Q CA 1.870 57.692 55.803 0.032 0.000 0.850 45 Q CB -0.172 28.581 28.738 0.025 0.000 0.901 45 Q HN 0.902 nan 8.270 nan 0.000 0.422 46 Q N 0.685 120.498 119.800 0.022 0.000 2.061 46 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 46 Q C 2.026 178.041 176.000 0.024 0.000 0.984 46 Q CA 1.287 57.097 55.803 0.011 0.000 0.846 46 Q CB -0.132 28.605 28.738 -0.003 0.000 0.902 46 Q HN 0.392 nan 8.270 nan 0.000 0.421 47 I N 0.606 121.205 120.570 0.049 0.000 2.113 47 I HA -0.354 3.816 4.170 -0.000 0.000 0.242 47 I C 2.223 178.404 176.117 0.108 0.000 1.064 47 I CA 1.650 63.011 61.300 0.102 0.000 1.320 47 I CB -0.294 37.798 38.000 0.153 0.000 1.028 47 I HN 0.307 nan 8.210 nan 0.000 0.406 48 E N 0.873 121.117 120.200 0.074 0.000 2.013 48 E HA -0.261 4.089 4.350 -0.000 0.000 0.202 48 E C 2.216 178.839 176.600 0.037 0.000 1.018 48 E CA 1.820 58.252 56.400 0.054 0.000 0.834 48 E CB -0.601 29.120 29.700 0.036 0.000 0.770 48 E HN 0.481 nan 8.360 nan 0.000 0.459 49 A N 0.698 123.531 122.820 0.022 0.000 2.023 49 A HA -0.309 4.011 4.320 -0.000 0.000 0.223 49 A C 2.268 179.852 177.584 -0.001 0.000 1.180 49 A CA 2.647 54.686 52.037 0.004 0.000 0.659 49 A CB -1.053 17.945 19.000 -0.003 0.000 0.817 49 A HN 0.330 nan 8.150 nan 0.000 0.466 50 A N -0.091 122.740 122.820 0.019 0.000 1.826 50 A HA -0.089 4.231 4.320 -0.000 0.000 0.214 50 A C 2.059 179.654 177.584 0.020 0.000 1.212 50 A CA 1.446 53.496 52.037 0.021 0.000 0.605 50 A CB -0.555 18.477 19.000 0.054 0.000 0.861 50 A HN 0.524 nan 8.150 nan 0.000 0.447 51 R N 0.269 120.809 120.500 0.066 0.000 2.316 51 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 51 R C 1.844 178.124 176.300 -0.034 0.000 1.137 51 R CA 1.223 57.344 56.100 0.035 0.000 1.012 51 R CB -1.082 29.251 30.300 0.055 0.000 0.859 51 R HN 0.618 nan 8.270 nan 0.000 0.474 52 V N -1.598 118.297 119.914 -0.032 0.000 2.223 52 V HA -0.149 3.971 4.120 -0.000 0.000 0.244 52 V C 2.187 178.230 176.094 -0.084 0.000 1.045 52 V CA 1.884 64.156 62.300 -0.046 0.000 1.000 52 V CB -1.055 30.750 31.823 -0.030 0.000 0.635 52 V HN 0.254 nan 8.190 nan 0.000 0.445 53 A N -0.144 122.618 122.820 -0.097 0.000 2.014 53 A HA -0.010 4.310 4.320 -0.000 0.000 0.218 53 A C 2.329 179.770 177.584 -0.238 0.000 1.163 53 A CA 1.835 53.800 52.037 -0.121 0.000 0.652 53 A CB -0.589 18.351 19.000 -0.099 0.000 0.808 53 A HN 0.674 nan 8.150 nan 0.000 0.449 54 M N -0.253 119.176 119.600 -0.285 0.000 2.226 54 M HA -0.227 4.253 4.480 -0.000 0.000 0.257 54 M C 1.973 177.716 176.300 -0.928 0.000 1.070 54 M CA 2.581 57.566 55.300 -0.524 0.000 1.087 54 M CB -0.321 32.145 32.600 -0.224 0.000 1.278 54 M HN 0.234 nan 8.290 nan 0.000 0.426 55 V N 0.091 119.752 119.914 -0.420 0.000 2.270 55 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 55 V C 2.406 178.408 176.094 -0.153 0.000 1.043 55 V CA 2.202 64.368 62.300 -0.223 0.000 1.014 55 V CB -0.835 30.954 31.823 -0.057 0.000 0.645 55 V HN 0.525 nan 8.190 nan 0.000 0.447 56 R N -0.463 119.963 120.500 -0.123 0.000 2.280 56 R HA -0.130 4.210 4.340 -0.000 0.000 0.207 56 R C 2.036 178.303 176.300 -0.055 0.000 1.043 56 R CA 1.236 57.301 56.100 -0.057 0.000 1.006 56 R CB -0.890 29.386 30.300 -0.040 0.000 0.885 56 R HN 0.720 nan 8.270 nan 0.000 0.467 57 H N -1.055 117.861 119.070 -0.256 0.000 2.462 57 H HA 0.075 4.631 4.556 -0.000 0.000 0.292 57 H C -0.367 175.010 175.328 0.082 0.000 1.049 57 H CA 1.125 57.061 56.048 -0.186 0.000 1.334 57 H CB 0.072 29.603 29.762 -0.385 0.000 1.404 57 H HN 0.173 nan 8.280 nan 0.000 0.544 58 F N 1.891 121.865 119.950 0.040 0.000 2.344 58 F HA 0.245 4.772 4.527 -0.000 0.000 0.344 58 F C 0.943 176.728 175.800 -0.025 0.000 1.140 58 F CA -1.170 56.825 58.000 -0.008 0.000 1.256 58 F CB 0.590 39.599 39.000 0.015 0.000 1.573 58 F HN 0.072 nan 8.300 nan 0.000 0.547 59 R N 1.631 122.202 120.500 0.118 0.000 2.094 59 R HA -0.235 4.105 4.340 -0.000 0.000 0.239 59 R C 1.944 178.274 176.300 0.050 0.000 1.137 59 R CA 1.891 58.022 56.100 0.051 0.000 0.943 59 R CB -0.944 29.363 30.300 0.012 0.000 0.850 59 R HN 0.479 nan 8.270 nan 0.000 0.433 60 R N 0.359 120.885 120.500 0.044 0.000 2.236 60 R HA 0.083 4.423 4.340 -0.000 0.000 0.208 60 R C 1.427 177.747 176.300 0.033 0.000 1.036 60 R CA 1.613 57.727 56.100 0.024 0.000 1.001 60 R CB 0.040 30.341 30.300 0.002 0.000 0.896 60 R HN 0.435 nan 8.270 nan 0.000 0.464 61 G N -2.371 106.475 108.800 0.076 0.000 4.278 61 G HA2 0.207 4.167 3.960 -0.000 0.000 0.160 61 G HA3 0.207 4.167 3.960 -0.000 0.000 0.160 61 G C 0.877 175.868 174.900 0.151 0.000 2.002 61 G CA -0.026 45.127 45.100 0.088 0.000 1.013 61 G HN 0.847 nan 8.290 nan 0.000 0.315 62 G N 0.530 109.287 108.800 -0.071 0.000 5.064 62 G HA2 0.006 3.966 3.960 -0.000 0.000 0.277 62 G HA3 0.006 3.966 3.960 -0.000 0.000 0.277 62 G C 0.313 175.023 174.900 -0.317 0.000 1.580 62 G CA 1.296 46.099 45.100 -0.494 0.000 1.109 62 G HN 1.829 nan 8.290 nan 0.000 0.695 63 K N -0.046 120.286 120.400 -0.112 0.000 5.060 63 K HA -0.004 4.316 4.320 -0.000 0.000 0.853 63 K C -1.152 175.285 176.600 -0.272 0.000 2.146 63 K CA 0.818 57.017 56.287 -0.147 0.000 1.596 63 K CB -1.010 31.400 32.500 -0.149 0.000 2.929 63 K HN 1.088 nan 8.250 nan 0.000 0.155 64 I N 4.313 124.692 120.570 -0.317 0.000 3.093 64 I HA 0.544 4.714 4.170 -0.000 0.000 0.308 64 I C -0.724 175.066 176.117 -0.546 0.000 1.303 64 I CA -1.122 59.843 61.300 -0.558 0.000 0.975 64 I CB 1.448 39.294 38.000 -0.256 0.000 1.286 64 I HN 0.412 nan 8.210 nan 0.000 0.459 65 F N 4.062 123.978 119.950 -0.057 0.000 2.557 65 F HA 0.842 5.369 4.527 -0.000 0.000 0.336 65 F C -0.355 175.337 175.800 -0.180 0.000 1.058 65 F CA -1.325 56.623 58.000 -0.085 0.000 0.988 65 F CB 0.716 39.721 39.000 0.008 0.000 1.275 65 F HN 0.150 nan 8.300 nan 0.000 0.488 66 I N -0.873 119.743 120.570 0.077 0.000 2.656 66 I HA 0.646 4.816 4.170 -0.000 0.000 0.292 66 I C -1.130 175.095 176.117 0.180 0.000 1.144 66 I CA -1.110 60.197 61.300 0.012 0.000 1.038 66 I CB 2.489 40.234 38.000 -0.425 0.000 1.244 66 I HN 0.749 nan 8.210 nan 0.000 0.420 67 R N 5.902 126.573 120.500 0.286 0.000 2.371 67 R HA 0.855 5.195 4.340 -0.000 0.000 0.312 67 R C -1.498 174.939 176.300 0.227 0.000 0.980 67 R CA -0.355 55.863 56.100 0.197 0.000 0.867 67 R CB 0.817 31.204 30.300 0.145 0.000 1.163 67 R HN 0.879 nan 8.270 nan 0.000 0.492 68 I N 0.709 121.411 120.570 0.221 0.000 3.193 68 I HA 0.617 4.787 4.170 -0.000 0.000 0.318 68 I C -1.683 174.689 176.117 0.425 0.000 1.420 68 I CA -1.350 60.139 61.300 0.316 0.000 0.910 68 I CB 1.041 39.226 38.000 0.310 0.000 1.277 68 I HN 0.490 nan 8.210 nan 0.000 0.516 69 F N -1.583 118.421 119.950 0.090 0.000 2.662 69 F HA 0.761 5.288 4.527 -0.000 0.000 0.319 69 F C -3.194 172.657 175.800 0.086 0.000 1.079 69 F CA -1.521 56.522 58.000 0.072 0.000 1.062 69 F CB 1.063 40.099 39.000 0.061 0.000 1.299 69 F HN 0.479 nan 8.300 nan 0.000 0.487 70 P HA 0.150 nan 4.420 nan 0.000 0.271 70 P C -1.024 176.088 177.300 -0.312 0.000 1.244 70 P CA 0.392 63.396 63.100 -0.160 0.000 0.793 70 P CB 1.737 33.298 31.700 -0.231 0.000 0.984 71 D N -1.089 119.321 120.400 0.016 0.000 2.900 71 D HA 0.068 4.708 4.640 -0.000 0.000 0.175 71 D C -0.444 175.925 176.300 0.115 0.000 1.476 71 D CA 0.579 54.530 54.000 -0.082 0.000 1.488 71 D CB 0.840 41.449 40.800 -0.319 0.000 1.426 71 D HN 0.194 nan 8.370 nan 0.000 0.295 72 K N 0.915 121.232 120.400 -0.138 0.000 2.570 72 K HA 0.376 4.696 4.320 -0.000 0.000 0.256 72 K C -2.925 173.295 176.600 -0.633 0.000 0.939 72 K CA -1.539 54.502 56.287 -0.410 0.000 0.833 72 K CB 1.914 34.300 32.500 -0.189 0.000 1.318 72 K HN -0.140 nan 8.250 nan 0.000 0.433 73 P HA -0.121 nan 4.420 nan 0.000 0.276 73 P C -0.519 176.653 177.300 -0.213 0.000 1.286 73 P CA 0.173 62.948 63.100 -0.542 0.000 0.883 73 P CB 0.139 31.608 31.700 -0.385 0.000 1.125 74 Y N -1.602 118.530 120.300 -0.280 0.000 2.679 74 Y HA 0.351 4.901 4.550 -0.000 0.000 0.331 74 Y C 1.626 177.404 175.900 -0.203 0.000 1.183 74 Y CA -0.488 57.460 58.100 -0.253 0.000 1.290 74 Y CB 0.692 39.034 38.460 -0.196 0.000 1.489 74 Y HN 0.187 nan 8.280 nan 0.000 0.583 75 T N -0.353 113.800 114.554 -0.668 0.000 3.205 75 T HA 0.092 4.442 4.350 -0.000 0.000 0.238 75 T C -0.310 174.108 174.700 -0.469 0.000 0.974 75 T CA -0.232 61.556 62.100 -0.519 0.000 1.246 75 T CB -0.218 68.350 68.868 -0.500 0.000 1.007 75 T HN 0.416 nan 8.240 nan 0.000 0.414 76 K N 2.699 122.687 120.400 -0.687 0.000 2.382 76 K HA -0.180 4.140 4.320 -0.000 0.000 0.244 76 K C -0.653 175.838 176.600 -0.181 0.000 1.068 76 K CA 0.605 56.673 56.287 -0.365 0.000 1.150 76 K CB 0.255 32.593 32.500 -0.270 0.000 0.726 76 K HN -0.001 nan 8.250 nan 0.000 0.486 77 K N 4.691 125.013 120.400 -0.131 0.000 2.118 77 K HA 0.162 4.482 4.320 -0.000 0.000 0.264 77 K C -1.834 174.735 176.600 -0.051 0.000 1.000 77 K CA -2.118 54.120 56.287 -0.083 0.000 0.929 77 K CB 0.612 33.068 32.500 -0.074 0.000 1.021 77 K HN 0.398 nan 8.250 nan 0.000 0.463 78 P HA 0.002 nan 4.420 nan 0.000 0.251 78 P C 0.163 177.453 177.300 -0.017 0.000 1.251 78 P CA 0.368 63.455 63.100 -0.021 0.000 0.763 78 P CB 0.195 31.884 31.700 -0.018 0.000 1.067 79 L N -4.039 117.171 121.223 -0.021 0.000 1.326 79 L HA -0.158 4.182 4.340 -0.000 0.000 0.056 79 L C 1.213 178.072 176.870 -0.019 0.000 1.654 79 L CA 0.614 55.444 54.840 -0.016 0.000 1.060 79 L CB -0.969 41.084 42.059 -0.011 0.000 1.955 79 L HN -0.366 nan 8.230 nan 0.000 0.410 80 E N 0.428 120.617 120.200 -0.019 0.000 2.223 80 E HA -0.273 4.077 4.350 -0.000 0.000 0.249 80 E C 1.387 177.975 176.600 -0.020 0.000 1.008 80 E CA 3.785 60.174 56.400 -0.018 0.000 0.975 80 E CB -0.674 29.014 29.700 -0.020 0.000 0.901 80 E HN 0.790 nan 8.360 nan 0.000 0.537 81 V N -4.197 115.702 119.914 -0.026 0.000 5.494 81 V HA 0.271 4.391 4.120 -0.000 0.000 0.112 81 V C -0.448 175.625 176.094 -0.035 0.000 1.167 81 V CA -0.085 62.199 62.300 -0.026 0.000 0.941 81 V CB 0.611 32.422 31.823 -0.021 0.000 1.211 81 V HN 0.417 nan 8.190 nan 0.000 0.673 82 R N 1.005 121.483 120.500 -0.036 0.000 2.979 82 R HA 0.766 5.106 4.340 -0.000 0.000 0.245 82 R C -1.198 175.077 176.300 -0.042 0.000 1.104 82 R CA 0.279 56.352 56.100 -0.044 0.000 1.056 82 R CB 0.882 31.157 30.300 -0.041 0.000 1.265 82 R HN 0.737 nan 8.270 nan 0.000 0.470 83 M N 0.370 119.940 119.600 -0.050 0.000 1.473 83 M HA 0.387 4.867 4.480 -0.000 0.000 0.568 83 M C -0.709 175.558 176.300 -0.055 0.000 2.224 83 M CA 0.835 56.108 55.300 -0.045 0.000 0.525 83 M CB 0.354 32.932 32.600 -0.037 0.000 4.343 83 M HN 0.754 nan 8.290 nan 0.000 0.521 84 G N -0.052 108.716 108.800 -0.052 0.000 3.990 84 G HA2 0.162 4.122 3.960 -0.000 0.000 0.204 84 G HA3 0.162 4.122 3.960 -0.000 0.000 0.204 84 G C 0.294 175.163 174.900 -0.052 0.000 1.420 84 G CA 0.306 45.372 45.100 -0.057 0.000 0.942 84 G HN 0.399 nan 8.290 nan 0.000 0.606 85 K N 0.437 120.813 120.400 -0.041 0.000 2.557 85 K HA -0.236 4.084 4.320 -0.000 0.000 0.101 85 K C 1.298 177.877 176.600 -0.036 0.000 0.727 85 K CA 1.950 58.216 56.287 -0.034 0.000 0.816 85 K CB -1.424 31.058 32.500 -0.030 0.000 0.294 85 K HN 0.807 nan 8.250 nan 0.000 1.060 86 G N 1.572 110.352 108.800 -0.033 0.000 4.956 86 G HA2 0.436 4.396 3.960 -0.000 0.000 0.290 86 G HA3 0.436 4.396 3.960 -0.000 0.000 0.290 86 G C -0.829 174.051 174.900 -0.033 0.000 1.352 86 G CA -0.287 44.794 45.100 -0.032 0.000 0.983 86 G HN 0.121 nan 8.290 nan 0.000 0.581 87 K N -0.756 119.617 120.400 -0.045 0.000 2.502 87 K HA 0.705 5.025 4.320 -0.000 0.000 0.257 87 K C 0.889 177.447 176.600 -0.069 0.000 0.938 87 K CA 0.089 56.348 56.287 -0.047 0.000 0.819 87 K CB 2.261 34.733 32.500 -0.046 0.000 1.333 87 K HN 0.549 nan 8.250 nan 0.000 0.434 88 G N 1.049 109.813 108.800 -0.061 0.000 2.212 88 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.266 88 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.266 88 G C 0.578 175.441 174.900 -0.061 0.000 0.978 88 G CA 0.968 46.017 45.100 -0.085 0.000 0.632 88 G HN 0.686 nan 8.290 nan 0.000 0.537 89 N N 0.092 118.757 118.700 -0.059 0.000 2.335 89 N HA 0.072 4.812 4.740 -0.000 0.000 0.197 89 N C 1.411 176.896 175.510 -0.042 0.000 1.045 89 N CA 0.937 53.946 53.050 -0.068 0.000 0.928 89 N CB -0.483 37.961 38.487 -0.072 0.000 1.118 89 N HN 0.611 nan 8.380 nan 0.000 0.471 90 V N 2.752 122.657 119.914 -0.015 0.000 1.959 90 V HA 0.057 4.177 4.120 -0.000 0.000 0.242 90 V C 0.364 176.477 176.094 0.032 0.000 1.613 90 V CA 0.736 63.048 62.300 0.020 0.000 1.566 90 V CB -1.376 30.460 31.823 0.021 0.000 1.547 90 V HN 0.589 nan 8.190 nan 0.000 0.503 91 E N 2.935 123.159 120.200 0.040 0.000 2.436 91 E HA 0.168 4.518 4.350 -0.000 0.000 0.167 91 E C 0.030 176.666 176.600 0.059 0.000 0.898 91 E CA 0.521 56.951 56.400 0.050 0.000 1.354 91 E CB 0.192 29.917 29.700 0.042 0.000 1.442 91 E HN 0.681 nan 8.360 nan 0.000 0.671 92 G N 1.224 110.055 108.800 0.051 0.000 2.029 92 G HA2 0.388 4.348 3.960 -0.000 0.000 0.293 92 G HA3 0.388 4.348 3.960 -0.000 0.000 0.293 92 G C -2.212 172.678 174.900 -0.017 0.000 1.362 92 G CA -0.589 44.529 45.100 0.029 0.000 1.226 92 G HN -0.006 nan 8.290 nan 0.000 0.599 93 Y N 2.836 123.119 120.300 -0.028 0.000 2.341 93 Y HA 0.542 5.092 4.550 -0.000 0.000 0.340 93 Y C 0.772 176.634 175.900 -0.063 0.000 0.997 93 Y CA -0.538 57.536 58.100 -0.044 0.000 1.149 93 Y CB 1.691 40.132 38.460 -0.031 0.000 1.171 93 Y HN 0.616 nan 8.280 nan 0.000 0.494 94 V N 1.818 121.747 119.914 0.025 0.000 2.975 94 V HA 1.027 5.147 4.120 -0.000 0.000 0.318 94 V C -0.410 175.683 176.094 -0.002 0.000 1.077 94 V CA -0.784 61.518 62.300 0.004 0.000 1.000 94 V CB 1.367 33.140 31.823 -0.084 0.000 1.066 94 V HN 0.847 nan 8.190 nan 0.000 0.452 95 A N 1.503 124.309 122.820 -0.024 0.000 2.485 95 A HA 0.838 5.158 4.320 -0.000 0.000 0.292 95 A C -0.444 177.140 177.584 -0.001 0.000 1.147 95 A CA -0.787 51.171 52.037 -0.133 0.000 0.750 95 A CB 1.647 20.604 19.000 -0.072 0.000 1.331 95 A HN 1.359 nan 8.150 nan 0.000 0.419 96 V N 0.519 120.465 119.914 0.054 0.000 2.673 96 V HA 0.144 4.264 4.120 -0.000 0.000 0.303 96 V C 0.112 176.306 176.094 0.166 0.000 1.046 96 V CA 0.162 62.572 62.300 0.182 0.000 1.126 96 V CB 1.002 33.019 31.823 0.322 0.000 0.934 96 V HN 0.528 nan 8.190 nan 0.000 0.487 97 V N 5.880 125.876 119.914 0.136 0.000 2.204 97 V HA 0.208 4.328 4.120 -0.000 0.000 0.264 97 V C 0.467 176.601 176.094 0.067 0.000 1.106 97 V CA -0.712 61.640 62.300 0.087 0.000 0.947 97 V CB 0.228 32.079 31.823 0.046 0.000 1.164 97 V HN 0.802 nan 8.190 nan 0.000 0.461 98 K N 4.459 124.907 120.400 0.080 0.000 2.402 98 K HA 0.224 4.544 4.320 -0.000 0.000 0.285 98 K C -2.498 174.124 176.600 0.037 0.000 1.054 98 K CA -1.452 54.873 56.287 0.063 0.000 1.001 98 K CB 0.640 33.185 32.500 0.075 0.000 0.946 98 K HN 0.290 nan 8.250 nan 0.000 0.473 99 P HA -0.060 nan 4.420 nan 0.000 0.262 99 P C 0.618 177.927 177.300 0.015 0.000 1.199 99 P CA 0.762 63.867 63.100 0.009 0.000 0.763 99 P CB 0.683 32.386 31.700 0.004 0.000 0.790 100 G N 2.485 111.291 108.800 0.010 0.000 2.176 100 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.253 100 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.253 100 G C 0.467 175.382 174.900 0.025 0.000 0.979 100 G CA -0.284 44.825 45.100 0.014 0.000 0.641 100 G HN 0.649 nan 8.290 nan 0.000 0.530 101 R N 0.792 121.311 120.500 0.032 0.000 2.485 101 R HA 0.298 4.638 4.340 -0.000 0.000 0.304 101 R C 0.768 177.097 176.300 0.049 0.000 0.934 101 R CA 0.276 56.406 56.100 0.049 0.000 1.102 101 R CB 0.086 30.424 30.300 0.063 0.000 0.906 101 R HN 0.345 nan 8.270 nan 0.000 0.407 102 V N 8.491 128.443 119.914 0.064 0.000 2.416 102 V HA -0.122 3.998 4.120 -0.000 0.000 0.267 102 V C 1.188 177.352 176.094 0.116 0.000 1.007 102 V CA 0.372 62.724 62.300 0.086 0.000 1.102 102 V CB -0.298 31.580 31.823 0.092 0.000 1.035 102 V HN 0.828 nan 8.190 nan 0.000 0.473 103 M N 5.091 124.734 119.600 0.071 0.000 2.111 103 M HA 0.209 4.689 4.480 -0.000 0.000 0.257 103 M C 0.145 176.659 176.300 0.357 0.000 1.096 103 M CA 1.862 57.173 55.300 0.017 0.000 1.117 103 M CB -0.188 32.222 32.600 -0.316 0.000 1.265 103 M HN 0.389 nan 8.290 nan 0.000 0.427 104 F N -0.050 119.969 119.950 0.116 0.000 2.598 104 F HA 0.589 5.116 4.527 -0.000 0.000 0.327 104 F C -0.239 175.686 175.800 0.207 0.000 1.057 104 F CA -2.146 55.950 58.000 0.160 0.000 0.957 104 F CB 0.911 39.982 39.000 0.118 0.000 1.278 104 F HN 0.134 nan 8.300 nan 0.000 0.484 105 E N 0.061 120.592 120.200 0.550 0.000 2.320 105 E HA 0.761 5.111 4.350 -0.000 0.000 0.264 105 E C -1.459 175.431 176.600 0.483 0.000 0.923 105 E CA -1.034 55.707 56.400 0.567 0.000 0.796 105 E CB 2.864 32.922 29.700 0.597 0.000 1.262 105 E HN 0.223 nan 8.360 nan 0.000 0.428 106 V N -0.041 120.136 119.914 0.440 0.000 3.019 106 V HA 0.910 5.030 4.120 -0.000 0.000 0.317 106 V C -0.208 175.955 176.094 0.114 0.000 1.094 106 V CA -0.542 61.820 62.300 0.102 0.000 1.000 106 V CB 1.501 33.350 31.823 0.043 0.000 1.060 106 V HN 0.918 nan 8.190 nan 0.000 0.443 107 A N 0.240 123.002 122.820 -0.098 0.000 2.765 107 A HA 0.841 5.161 4.320 -0.000 0.000 0.305 107 A C 1.159 178.711 177.584 -0.053 0.000 1.229 107 A CA 0.257 52.283 52.037 -0.018 0.000 0.653 107 A CB 0.263 19.189 19.000 -0.124 0.000 1.375 107 A HN 2.078 nan 8.150 nan 0.000 0.540 108 G N -1.028 107.744 108.800 -0.046 0.000 3.678 108 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.256 108 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.256 108 G C 0.980 175.841 174.900 -0.066 0.000 1.999 108 G CA 2.439 47.497 45.100 -0.069 0.000 2.210 108 G HN 2.352 nan 8.290 nan 0.000 0.878 109 V N 0.163 120.007 119.914 -0.116 0.000 2.383 109 V HA 0.721 4.841 4.120 -0.000 0.000 0.275 109 V C 0.864 176.962 176.094 0.006 0.000 1.036 109 V CA 0.022 62.264 62.300 -0.097 0.000 0.889 109 V CB 0.591 32.286 31.823 -0.213 0.000 0.985 109 V HN 1.063 nan 8.190 nan 0.000 0.459 110 T N 1.994 116.589 114.554 0.068 0.000 2.652 110 T HA 0.126 4.476 4.350 -0.000 0.000 0.345 110 T C 0.651 175.485 174.700 0.225 0.000 1.051 110 T CA 0.204 62.420 62.100 0.193 0.000 1.021 110 T CB 0.028 68.966 68.868 0.117 0.000 1.141 110 T HN 0.965 nan 8.240 nan 0.000 0.518 111 E N 0.238 120.647 120.200 0.348 0.000 3.057 111 E HA 0.022 4.372 4.350 -0.000 0.000 0.314 111 E C 0.609 177.281 176.600 0.120 0.000 1.433 111 E CA 0.078 56.640 56.400 0.270 0.000 1.546 111 E CB -0.237 29.700 29.700 0.396 0.000 1.224 111 E HN 0.884 nan 8.360 nan 0.000 0.483 112 E N 0.962 121.207 120.200 0.075 0.000 3.596 112 E HA -0.059 4.290 4.350 -0.000 0.000 0.188 112 E C 1.504 178.149 176.600 0.075 0.000 1.232 112 E CA -0.103 56.334 56.400 0.062 0.000 1.460 112 E CB 0.152 29.880 29.700 0.048 0.000 1.513 112 E HN 0.243 nan 8.360 nan 0.000 0.530 113 Q N 0.517 120.352 119.800 0.059 0.000 2.178 113 Q HA 0.164 4.504 4.340 -0.000 0.000 0.195 113 Q C 2.174 178.235 176.000 0.103 0.000 0.960 113 Q CA 0.786 56.672 55.803 0.139 0.000 0.843 113 Q CB 0.123 28.880 28.738 0.032 0.000 0.927 113 Q HN 0.298 nan 8.270 nan 0.000 0.487 114 A N 1.960 124.733 122.820 -0.080 0.000 1.863 114 A HA -0.329 3.991 4.320 -0.000 0.000 0.218 114 A C 2.103 179.559 177.584 -0.213 0.000 1.233 114 A CA 2.120 54.040 52.037 -0.195 0.000 0.655 114 A CB -1.065 17.734 19.000 -0.334 0.000 0.839 114 A HN 0.510 nan 8.150 nan 0.000 0.454 115 M N -1.377 118.057 119.600 -0.276 0.000 3.267 115 M HA -0.311 4.169 4.480 -0.000 0.000 0.277 115 M C 2.020 178.253 176.300 -0.111 0.000 1.045 115 M CA 2.794 57.966 55.300 -0.213 0.000 1.055 115 M CB -0.488 32.080 32.600 -0.055 0.000 1.224 115 M HN 0.466 nan 8.290 nan 0.000 0.557 116 E N 0.196 120.371 120.200 -0.041 0.000 2.171 116 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 116 E C 1.932 178.455 176.600 -0.127 0.000 0.997 116 E CA 1.461 57.830 56.400 -0.051 0.000 0.810 116 E CB -0.460 29.239 29.700 -0.002 0.000 0.738 116 E HN 0.672 nan 8.360 nan 0.000 0.467 117 A N 1.143 123.904 122.820 -0.097 0.000 1.834 117 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 117 A C 2.186 179.742 177.584 -0.047 0.000 1.203 117 A CA 1.605 53.595 52.037 -0.080 0.000 0.621 117 A CB -0.925 18.341 19.000 0.443 0.000 0.841 117 A HN 0.205 nan 8.150 nan 0.000 0.446 118 L N -0.510 120.699 121.223 -0.023 0.000 2.040 118 L HA -0.305 4.035 4.340 -0.000 0.000 0.228 118 L C 2.578 179.427 176.870 -0.034 0.000 1.092 118 L CA 2.469 57.282 54.840 -0.044 0.000 0.805 118 L CB -1.287 40.678 42.059 -0.157 0.000 0.905 118 L HN 0.351 nan 8.230 nan 0.000 0.443 119 R N -0.426 120.045 120.500 -0.049 0.000 2.177 119 R HA -0.138 4.202 4.340 -0.000 0.000 0.221 119 R C 2.191 178.534 176.300 0.072 0.000 1.110 119 R CA 1.722 57.814 56.100 -0.013 0.000 0.875 119 R CB -1.131 29.135 30.300 -0.056 0.000 0.810 119 R HN 0.254 nan 8.270 nan 0.000 0.437 120 I N 0.228 120.839 120.570 0.068 0.000 2.404 120 I HA -0.458 3.712 4.170 -0.000 0.000 0.236 120 I C 2.258 178.367 176.117 -0.013 0.000 0.953 120 I CA 1.979 63.283 61.300 0.006 0.000 1.253 120 I CB -0.737 37.192 38.000 -0.118 0.000 0.960 120 I HN 0.416 nan 8.210 nan 0.000 0.402 121 A N 0.821 123.625 122.820 -0.026 0.000 1.837 121 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 121 A C 2.442 180.012 177.584 -0.023 0.000 1.210 121 A CA 2.372 54.396 52.037 -0.022 0.000 0.632 121 A CB -1.669 17.335 19.000 0.007 0.000 0.843 121 A HN 0.513 nan 8.150 nan 0.000 0.448 122 G N -2.011 106.777 108.800 -0.020 0.000 2.450 122 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.220 122 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.220 122 G C 1.465 176.390 174.900 0.042 0.000 1.130 122 G CA 1.241 46.328 45.100 -0.022 0.000 0.760 122 G HN 0.844 nan 8.290 nan 0.000 0.557 123 H N 0.488 119.522 119.070 -0.059 0.000 2.543 123 H HA -0.051 4.505 4.556 -0.000 0.000 0.286 123 H C 2.424 177.722 175.328 -0.049 0.000 1.037 123 H CA 1.313 57.331 56.048 -0.051 0.000 1.250 123 H CB 0.315 30.044 29.762 -0.054 0.000 1.373 123 H HN 0.482 nan 8.280 nan 0.000 0.580 124 K N 0.243 120.643 120.400 0.001 0.000 2.141 124 K HA 0.049 4.369 4.320 -0.000 0.000 0.202 124 K C 0.640 177.213 176.600 -0.045 0.000 1.045 124 K CA 0.170 56.417 56.287 -0.067 0.000 0.971 124 K CB -0.276 32.181 32.500 -0.071 0.000 0.795 124 K HN 0.040 nan 8.250 nan 0.000 0.459 125 L N 2.077 123.278 121.223 -0.036 0.000 2.332 125 L HA 0.086 4.426 4.340 -0.000 0.000 0.219 125 L C -1.613 175.238 176.870 -0.033 0.000 1.199 125 L CA -0.537 54.279 54.840 -0.040 0.000 0.830 125 L CB -0.456 41.571 42.059 -0.054 0.000 1.192 125 L HN 0.271 nan 8.230 nan 0.000 0.571 126 P HA 0.210 nan 4.420 nan 0.000 0.228 126 P C -0.646 176.631 177.300 -0.038 0.000 1.764 126 P CA 0.376 63.452 63.100 -0.039 0.000 0.929 126 P CB -0.175 31.495 31.700 -0.050 0.000 1.675 127 I N -4.288 116.265 120.570 -0.028 0.000 3.439 127 I HA 0.551 4.721 4.170 -0.000 0.000 0.319 127 I C -1.506 174.603 176.117 -0.013 0.000 1.294 127 I CA -1.386 59.898 61.300 -0.027 0.000 1.028 127 I CB 1.192 39.168 38.000 -0.040 0.000 1.243 127 I HN -0.379 nan 8.210 nan 0.000 0.436 128 K N 0.048 120.437 120.400 -0.019 0.000 2.551 128 K HA 0.565 4.885 4.320 -0.000 0.000 0.269 128 K C -1.507 175.079 176.600 -0.023 0.000 0.949 128 K CA -0.588 55.689 56.287 -0.016 0.000 0.849 128 K CB 2.677 35.166 32.500 -0.017 0.000 1.411 128 K HN 0.731 nan 8.250 nan 0.000 0.432 129 T N 0.746 115.287 114.554 -0.023 0.000 2.918 129 T HA 0.543 4.893 4.350 -0.000 0.000 0.286 129 T C -0.874 173.826 174.700 -0.001 0.000 1.026 129 T CA -0.500 61.591 62.100 -0.015 0.000 1.031 129 T CB 0.874 69.730 68.868 -0.021 0.000 1.046 129 T HN 0.316 nan 8.240 nan 0.000 0.479 130 K N 1.516 121.930 120.400 0.023 0.000 2.213 130 K HA 0.538 4.858 4.320 -0.000 0.000 0.254 130 K C 0.199 176.852 176.600 0.088 0.000 1.062 130 K CA -0.825 55.487 56.287 0.041 0.000 0.884 130 K CB 0.721 33.237 32.500 0.027 0.000 1.437 130 K HN 0.805 nan 8.250 nan 0.000 0.464 131 I N -2.019 118.607 120.570 0.093 0.000 3.322 131 I HA 0.445 4.615 4.170 -0.000 0.000 0.296 131 I C 0.573 176.753 176.117 0.105 0.000 1.101 131 I CA -0.565 60.816 61.300 0.134 0.000 1.166 131 I CB 0.628 38.685 38.000 0.095 0.000 1.475 131 I HN 0.179 nan 8.210 nan 0.000 0.665 132 V N 0.670 120.632 119.914 0.080 0.000 3.870 132 V HA 0.657 4.777 4.120 -0.000 0.000 0.310 132 V C -0.399 175.672 176.094 -0.039 0.000 1.501 132 V CA 0.130 62.449 62.300 0.031 0.000 0.934 132 V CB 1.892 33.758 31.823 0.072 0.000 1.140 132 V HN 1.247 nan 8.190 nan 0.000 0.476 133 R N 0.164 120.628 120.500 -0.059 0.000 3.790 133 R HA 0.305 4.645 4.340 -0.000 0.000 0.090 133 R C 0.770 177.034 176.300 -0.059 0.000 0.468 133 R CA 0.440 56.492 56.100 -0.080 0.000 0.432 133 R CB -0.460 29.810 30.300 -0.050 0.000 0.543 133 R HN 0.538 nan 8.270 nan 0.000 0.330 134 R N 0.705 121.188 120.500 -0.027 0.000 3.815 134 R HA 0.220 4.560 4.340 -0.000 0.000 0.133 134 R C -0.172 176.146 176.300 0.030 0.000 1.740 134 R CA 1.305 57.405 56.100 0.001 0.000 1.270 134 R CB -0.438 29.863 30.300 0.002 0.000 1.340 134 R HN 0.560 nan 8.270 nan 0.000 0.449 135 D N -0.846 119.569 120.400 0.025 0.000 4.510 135 D HA -0.236 4.404 4.640 -0.000 0.000 0.134 135 D C -0.544 175.790 176.300 0.056 0.000 0.756 135 D CA 2.795 56.807 54.000 0.021 0.000 1.077 135 D CB -1.679 39.111 40.800 -0.017 0.000 0.597 135 D HN 0.442 nan 8.370 nan 0.000 0.579 136 A N 0.301 123.151 122.820 0.050 0.000 2.708 136 A HA 0.604 4.924 4.320 -0.000 0.000 0.293 136 A C -0.185 177.507 177.584 0.179 0.000 1.303 136 A CA 0.609 52.680 52.037 0.057 0.000 0.949 136 A CB -0.529 18.492 19.000 0.035 0.000 1.121 136 A HN 0.529 nan 8.150 nan 0.000 0.542 137 Y N 0.000 120.327 120.300 0.045 0.000 2.660 137 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 137 Y CA 0.000 58.158 58.100 0.096 0.000 1.940 137 Y CB 0.000 38.584 38.460 0.207 0.000 1.050 137 Y HN 0.000 nan 8.280 nan 0.000 0.758