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 3ipr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLGIVIATHG ALSDGAKDAA TVIMGATENI ETVNLNSGDD VQALGGQIKT DATA SEQUENCE AIENVQQGDG VLVMVDLLSA SPYNQAVLVI NELEPALQKK IFVVSGTNLP DATA SEQUENCE MVLEAINHQL LGTPIAEAAQ AIVAQGKESV QAWDISM 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 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 L N 3.035 124.267 121.223 0.015 0.000 2.525 2 L HA 0.556 4.896 4.340 0.000 0.000 0.278 2 L C 0.138 177.020 176.870 0.020 0.000 1.218 2 L CA 1.234 56.084 54.840 0.017 0.000 0.878 2 L CB 0.699 42.771 42.059 0.022 0.000 1.127 2 L HN 0.690 nan 8.230 nan 0.000 0.492 3 G N 5.988 114.800 108.800 0.022 0.000 2.389 3 G HA2 0.620 4.580 3.960 0.000 0.000 0.317 3 G HA3 0.620 4.580 3.960 0.000 0.000 0.317 3 G C -0.914 174.002 174.900 0.027 0.000 1.137 3 G CA -0.611 44.502 45.100 0.022 0.000 0.870 3 G HN 0.670 nan 8.290 nan 0.000 0.496 4 I N 0.946 121.531 120.570 0.025 0.000 2.533 4 I HA 0.344 4.514 4.170 0.000 0.000 0.290 4 I C -0.831 175.300 176.117 0.024 0.000 1.056 4 I CA -0.962 60.356 61.300 0.029 0.000 1.057 4 I CB 2.615 40.633 38.000 0.029 0.000 1.240 4 I HN 0.082 nan 8.210 nan 0.000 0.423 5 V N 7.105 127.035 119.914 0.026 0.000 2.443 5 V HA 0.447 4.567 4.120 0.000 0.000 0.293 5 V C -0.152 175.957 176.094 0.024 0.000 1.021 5 V CA -0.387 61.925 62.300 0.020 0.000 0.848 5 V CB 1.967 33.798 31.823 0.014 0.000 0.998 5 V HN 0.469 nan 8.190 nan 0.000 0.424 6 I N 4.482 125.066 120.570 0.023 0.000 2.321 6 I HA 0.723 4.893 4.170 0.000 0.000 0.291 6 I C 0.380 176.510 176.117 0.021 0.000 0.998 6 I CA -0.265 61.051 61.300 0.028 0.000 1.227 6 I CB 1.562 39.579 38.000 0.029 0.000 1.368 6 I HN 0.660 nan 8.210 nan 0.000 0.466 7 A N 4.987 127.821 122.820 0.023 0.000 2.330 7 A HA 0.885 5.205 4.320 0.000 0.000 0.313 7 A C -0.188 177.403 177.584 0.011 0.000 1.124 7 A CA -0.378 51.662 52.037 0.006 0.000 0.774 7 A CB 1.347 20.342 19.000 -0.008 0.000 1.198 7 A HN 0.739 nan 8.150 nan 0.000 0.465 8 T N -0.616 113.935 114.554 -0.005 0.000 2.762 8 T HA 0.604 4.954 4.350 0.000 0.000 0.301 8 T C -0.730 173.953 174.700 -0.029 0.000 1.299 8 T CA -0.740 61.372 62.100 0.021 0.000 1.005 8 T CB 0.402 69.321 68.868 0.085 0.000 1.377 8 T HN 0.607 nan 8.240 nan 0.000 0.504 9 H N 0.080 119.165 119.070 0.024 0.000 2.652 9 H HA 0.591 5.147 4.556 0.000 0.000 0.349 9 H C 1.428 176.766 175.328 0.016 0.000 1.099 9 H CA 1.366 57.426 56.048 0.020 0.000 1.417 9 H CB 0.292 30.065 29.762 0.018 0.000 1.457 9 H HN 1.275 nan 8.280 nan 0.000 0.568 10 G N 0.971 109.843 108.800 0.118 0.000 2.641 10 G HA2 -0.223 3.737 3.960 0.000 0.000 0.254 10 G HA3 -0.223 3.737 3.960 0.000 0.000 0.254 10 G C 0.794 175.724 174.900 0.050 0.000 1.315 10 G CA 0.104 45.247 45.100 0.073 0.000 0.907 10 G HN 0.955 nan 8.290 nan 0.000 0.572 11 A N -0.946 121.898 122.820 0.040 0.000 2.302 11 A HA 0.473 4.793 4.320 0.000 0.000 0.219 11 A C 2.205 179.808 177.584 0.032 0.000 1.243 11 A CA 1.505 53.560 52.037 0.030 0.000 0.856 11 A CB -0.183 18.831 19.000 0.023 0.000 0.893 11 A HN 1.697 nan 8.150 nan 0.000 0.491 12 L N 0.878 122.127 121.223 0.042 0.000 2.081 12 L HA -0.210 4.130 4.340 0.000 0.000 0.212 12 L C 2.639 179.531 176.870 0.036 0.000 1.080 12 L CA 2.861 57.726 54.840 0.042 0.000 0.754 12 L CB -0.668 41.425 42.059 0.058 0.000 0.893 12 L HN 0.507 nan 8.230 nan 0.000 0.433 13 S N -1.745 113.976 115.700 0.035 0.000 2.368 13 S HA -0.176 4.294 4.470 0.000 0.000 0.224 13 S C 1.759 176.372 174.600 0.022 0.000 1.029 13 S CA 1.091 59.308 58.200 0.029 0.000 0.988 13 S CB -0.822 62.392 63.200 0.024 0.000 0.838 13 S HN 0.539 nan 8.310 nan 0.000 0.462 14 D N 1.957 122.369 120.400 0.020 0.000 2.144 14 D HA -0.004 4.636 4.640 0.000 0.000 0.200 14 D C 2.186 178.495 176.300 0.015 0.000 0.978 14 D CA 1.364 55.374 54.000 0.015 0.000 0.833 14 D CB -0.818 39.990 40.800 0.014 0.000 0.961 14 D HN 0.582 nan 8.370 nan 0.000 0.470 15 G N 1.089 109.900 108.800 0.018 0.000 2.402 15 G HA2 -0.160 3.800 3.960 0.000 0.000 0.216 15 G HA3 -0.160 3.800 3.960 0.000 0.000 0.216 15 G C 1.765 176.674 174.900 0.016 0.000 1.162 15 G CA 1.127 46.237 45.100 0.016 0.000 0.777 15 G HN 0.363 nan 8.290 nan 0.000 0.539 16 A N 0.700 123.532 122.820 0.019 0.000 1.908 16 A HA -0.045 4.275 4.320 0.000 0.000 0.218 16 A C 2.208 179.801 177.584 0.015 0.000 1.181 16 A CA 2.169 54.217 52.037 0.019 0.000 0.627 16 A CB -0.405 18.610 19.000 0.025 0.000 0.818 16 A HN 0.417 nan 8.150 nan 0.000 0.445 17 K N -0.485 119.924 120.400 0.015 0.000 2.148 17 K HA -0.198 4.122 4.320 0.000 0.000 0.204 17 K C 1.717 178.323 176.600 0.009 0.000 1.050 17 K CA 1.625 57.919 56.287 0.012 0.000 0.942 17 K CB -0.188 32.320 32.500 0.012 0.000 0.724 17 K HN 0.457 nan 8.250 nan 0.000 0.446 18 D N 0.240 120.646 120.400 0.009 0.000 2.097 18 D HA -0.118 4.522 4.640 0.000 0.000 0.197 18 D C 1.729 178.032 176.300 0.005 0.000 0.984 18 D CA 1.611 55.615 54.000 0.007 0.000 0.826 18 D CB -0.102 40.702 40.800 0.007 0.000 0.973 18 D HN 0.273 nan 8.370 nan 0.000 0.460 19 A N 0.420 123.244 122.820 0.006 0.000 1.940 19 A HA -0.026 4.294 4.320 0.000 0.000 0.219 19 A C 2.360 179.945 177.584 0.002 0.000 1.176 19 A CA 2.315 54.355 52.037 0.004 0.000 0.631 19 A CB -1.055 17.948 19.000 0.006 0.000 0.814 19 A HN 0.364 nan 8.150 nan 0.000 0.446 20 A N -1.395 121.427 122.820 0.003 0.000 1.968 20 A HA 0.005 4.325 4.320 0.000 0.000 0.217 20 A C 2.234 179.817 177.584 -0.001 0.000 1.169 20 A CA 2.014 54.052 52.037 0.001 0.000 0.638 20 A CB -0.903 18.099 19.000 0.003 0.000 0.812 20 A HN 0.422 nan 8.150 nan 0.000 0.446 21 T N -0.585 113.969 114.554 0.000 0.000 2.857 21 T HA -0.060 4.290 4.350 0.000 0.000 0.266 21 T C 1.854 176.552 174.700 -0.002 0.000 1.048 21 T CA 1.322 63.421 62.100 -0.001 0.000 1.139 21 T CB -0.248 68.620 68.868 0.001 0.000 0.874 21 T HN 0.133 nan 8.240 nan 0.000 0.455 22 V N 1.428 121.341 119.914 -0.002 0.000 2.343 22 V HA -0.120 4.000 4.120 0.000 0.000 0.247 22 V C 2.314 178.405 176.094 -0.006 0.000 1.051 22 V CA 1.489 63.787 62.300 -0.003 0.000 1.036 22 V CB -0.481 31.340 31.823 -0.003 0.000 0.654 22 V HN 0.489 nan 8.190 nan 0.000 0.451 23 I N -1.476 119.090 120.570 -0.006 0.000 2.333 23 I HA -0.200 3.970 4.170 0.000 0.000 0.246 23 I C 2.282 178.393 176.117 -0.010 0.000 1.106 23 I CA 1.551 62.846 61.300 -0.009 0.000 1.411 23 I CB -0.142 37.852 38.000 -0.009 0.000 1.082 23 I HN 0.288 nan 8.210 nan 0.000 0.420 24 M N -0.638 118.956 119.600 -0.009 0.000 2.435 24 M HA 0.133 4.613 4.480 0.000 0.000 0.265 24 M C 1.493 177.787 176.300 -0.009 0.000 1.104 24 M CA 1.274 56.567 55.300 -0.011 0.000 1.140 24 M CB 0.499 33.093 32.600 -0.011 0.000 1.372 24 M HN 0.352 nan 8.290 nan 0.000 0.456 25 G N -0.565 108.231 108.800 -0.007 0.000 2.349 25 G HA2 -0.052 3.908 3.960 0.000 0.000 0.213 25 G HA3 -0.052 3.908 3.960 0.000 0.000 0.213 25 G C 0.231 175.129 174.900 -0.004 0.000 1.044 25 G CA -0.078 45.018 45.100 -0.006 0.000 0.633 25 G HN 0.968 nan 8.290 nan 0.000 0.506 26 A N -1.437 121.380 122.820 -0.004 0.000 2.564 26 A HA 1.027 5.347 4.320 0.000 0.000 0.291 26 A C -0.264 177.318 177.584 -0.003 0.000 1.102 26 A CA 0.833 52.868 52.037 -0.003 0.000 0.660 26 A CB 0.969 19.967 19.000 -0.003 0.000 1.283 26 A HN 2.003 nan 8.150 nan 0.000 0.430 27 T N -1.802 112.751 114.554 -0.001 0.000 2.843 27 T HA 0.795 5.145 4.350 0.000 0.000 0.302 27 T C -0.941 173.760 174.700 0.002 0.000 1.232 27 T CA -0.509 61.592 62.100 0.000 0.000 1.009 27 T CB 1.997 70.866 68.868 0.003 0.000 1.254 27 T HN 0.950 nan 8.240 nan 0.000 0.504 28 E N 0.194 120.395 120.200 0.003 0.000 2.366 28 E HA 0.485 4.835 4.350 0.000 0.000 0.278 28 E C -0.761 175.842 176.600 0.006 0.000 0.923 28 E CA -0.694 55.708 56.400 0.004 0.000 0.761 28 E CB 1.327 31.029 29.700 0.003 0.000 1.231 28 E HN 0.785 nan 8.360 nan 0.000 0.443 29 N N 1.814 120.518 118.700 0.007 0.000 2.740 29 N HA -0.172 4.568 4.740 0.000 0.000 0.248 29 N C -1.613 173.903 175.510 0.011 0.000 1.062 29 N CA 0.993 54.048 53.050 0.009 0.000 0.704 29 N CB -1.078 37.414 38.487 0.010 0.000 0.968 29 N HN 0.464 nan 8.380 nan 0.000 0.547 30 I N 0.131 120.708 120.570 0.010 0.000 2.439 30 I HA 0.272 4.442 4.170 0.000 0.000 0.285 30 I C 0.099 176.223 176.117 0.011 0.000 1.021 30 I CA -0.736 60.571 61.300 0.012 0.000 1.091 30 I CB 1.689 39.697 38.000 0.013 0.000 1.242 30 I HN -0.044 nan 8.210 nan 0.000 0.439 31 E N 4.012 124.218 120.200 0.011 0.000 2.212 31 E HA 0.535 4.885 4.350 0.000 0.000 0.270 31 E C -0.618 175.988 176.600 0.010 0.000 0.956 31 E CA -0.368 56.037 56.400 0.008 0.000 0.825 31 E CB 2.637 32.341 29.700 0.007 0.000 1.167 31 E HN 0.628 nan 8.360 nan 0.000 0.400 32 T N -1.761 112.797 114.554 0.008 0.000 2.861 32 T HA 0.621 4.971 4.350 0.000 0.000 0.287 32 T C -0.350 174.352 174.700 0.004 0.000 1.003 32 T CA -0.747 61.358 62.100 0.008 0.000 0.977 32 T CB 1.237 70.111 68.868 0.010 0.000 0.996 32 T HN 0.081 nan 8.240 nan 0.000 0.448 33 V N 2.877 122.792 119.914 0.001 0.000 2.680 33 V HA 0.618 4.738 4.120 0.000 0.000 0.309 33 V C -0.829 175.259 176.094 -0.011 0.000 1.052 33 V CA -1.007 61.288 62.300 -0.007 0.000 0.908 33 V CB 2.003 33.818 31.823 -0.015 0.000 1.001 33 V HN 1.043 nan 8.190 nan 0.000 0.431 34 N N 2.949 121.641 118.700 -0.013 0.000 2.258 34 N HA 0.666 5.406 4.740 0.000 0.000 0.299 34 N C -1.373 174.120 175.510 -0.028 0.000 1.047 34 N CA -0.558 52.484 53.050 -0.013 0.000 0.814 34 N CB 2.348 40.837 38.487 0.004 0.000 1.413 34 N HN 0.540 nan 8.380 nan 0.000 0.478 35 L N 2.111 123.305 121.223 -0.049 0.000 2.294 35 L HA 0.545 4.885 4.340 0.000 0.000 0.283 35 L C -0.993 175.876 176.870 -0.002 0.000 1.015 35 L CA -0.321 54.484 54.840 -0.059 0.000 0.831 35 L CB 0.203 42.163 42.059 -0.165 0.000 1.217 35 L HN 0.537 nan 8.230 nan 0.000 0.420 36 N N 2.011 120.718 118.700 0.011 0.000 2.485 36 N HA 0.399 5.139 4.740 0.000 0.000 0.280 36 N C -0.626 174.905 175.510 0.036 0.000 1.205 36 N CA -0.663 52.406 53.050 0.031 0.000 0.959 36 N CB 1.398 39.898 38.487 0.022 0.000 1.206 36 N HN 0.586 nan 8.380 nan 0.000 0.545 37 S N -0.288 115.435 115.700 0.039 0.000 2.546 37 S HA 0.294 4.764 4.470 0.000 0.000 0.290 37 S C 1.314 175.929 174.600 0.024 0.000 1.290 37 S CA 0.274 58.495 58.200 0.035 0.000 1.069 37 S CB 0.207 63.425 63.200 0.029 0.000 0.846 37 S HN 0.861 nan 8.310 nan 0.000 0.495 38 G N 2.124 110.937 108.800 0.023 0.000 2.148 38 G HA2 -0.204 3.756 3.960 0.000 0.000 0.254 38 G HA3 -0.204 3.756 3.960 0.000 0.000 0.254 38 G C -0.485 174.423 174.900 0.012 0.000 0.981 38 G CA -0.083 45.026 45.100 0.016 0.000 0.670 38 G HN 0.664 nan 8.290 nan 0.000 0.528 39 D N 0.551 120.959 120.400 0.013 0.000 2.210 39 D HA 0.453 5.093 4.640 0.000 0.000 0.249 39 D C -0.223 176.080 176.300 0.004 0.000 1.062 39 D CA -0.312 53.691 54.000 0.006 0.000 0.891 39 D CB 1.207 42.008 40.800 0.001 0.000 1.186 39 D HN 0.110 nan 8.370 nan 0.000 0.432 40 D N 1.450 121.850 120.400 0.001 0.000 2.316 40 D HA -0.002 4.638 4.640 0.000 0.000 0.245 40 D C 1.404 177.701 176.300 -0.005 0.000 1.171 40 D CA -0.493 53.507 54.000 0.000 0.000 0.856 40 D CB 1.320 42.120 40.800 -0.000 0.000 1.090 40 D HN 0.161 nan 8.370 nan 0.000 0.476 41 V N 2.608 122.519 119.914 -0.004 0.000 2.828 41 V HA -0.174 3.946 4.120 0.000 0.000 0.260 41 V C 1.868 177.955 176.094 -0.011 0.000 1.101 41 V CA 1.219 63.513 62.300 -0.010 0.000 1.123 41 V CB -0.369 31.451 31.823 -0.004 0.000 0.704 41 V HN 0.535 nan 8.190 nan 0.000 0.493 42 Q N 1.220 121.016 119.800 -0.007 0.000 2.170 42 Q HA -0.113 4.227 4.340 0.000 0.000 0.203 42 Q C 2.114 178.107 176.000 -0.011 0.000 0.976 42 Q CA 2.255 58.053 55.803 -0.008 0.000 0.858 42 Q CB -0.224 28.510 28.738 -0.005 0.000 0.907 42 Q HN 0.774 nan 8.270 nan 0.000 0.433 43 A N 0.130 122.943 122.820 -0.011 0.000 2.081 43 A HA -0.027 4.293 4.320 0.000 0.000 0.214 43 A C 1.952 179.525 177.584 -0.017 0.000 1.158 43 A CA 0.381 52.410 52.037 -0.013 0.000 0.724 43 A CB -0.313 18.681 19.000 -0.010 0.000 0.826 43 A HN 0.370 nan 8.150 nan 0.000 0.463 44 L N 0.422 121.631 121.223 -0.022 0.000 2.042 44 L HA -0.065 4.275 4.340 0.000 0.000 0.210 44 L C 2.345 179.197 176.870 -0.030 0.000 1.076 44 L CA 2.189 57.011 54.840 -0.031 0.000 0.749 44 L CB -0.981 41.053 42.059 -0.042 0.000 0.893 44 L HN 0.312 nan 8.230 nan 0.000 0.432 45 G N -1.097 107.686 108.800 -0.028 0.000 2.446 45 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 45 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 45 G C 1.532 176.417 174.900 -0.026 0.000 1.168 45 G CA 0.667 45.749 45.100 -0.030 0.000 0.771 45 G HN 0.591 nan 8.290 nan 0.000 0.551 46 G N 0.103 108.891 108.800 -0.020 0.000 2.422 46 G HA2 -0.158 3.802 3.960 0.000 0.000 0.218 46 G HA3 -0.158 3.802 3.960 0.000 0.000 0.218 46 G C 1.823 176.713 174.900 -0.016 0.000 1.146 46 G CA 1.062 46.152 45.100 -0.017 0.000 0.769 46 G HN 0.534 nan 8.290 nan 0.000 0.547 47 Q N -0.341 119.449 119.800 -0.017 0.000 2.167 47 Q HA 0.115 4.455 4.340 0.000 0.000 0.202 47 Q C 2.528 178.519 176.000 -0.016 0.000 0.970 47 Q CA 0.604 56.398 55.803 -0.015 0.000 0.855 47 Q CB -0.093 28.635 28.738 -0.016 0.000 0.911 47 Q HN 0.493 nan 8.270 nan 0.000 0.438 48 I N 0.709 121.266 120.570 -0.022 0.000 2.353 48 I HA -0.245 3.925 4.170 0.000 0.000 0.248 48 I C 2.457 178.562 176.117 -0.020 0.000 1.119 48 I CA 1.014 62.300 61.300 -0.023 0.000 1.417 48 I CB -0.158 37.822 38.000 -0.033 0.000 1.078 48 I HN 0.168 nan 8.210 nan 0.000 0.421 49 K N 0.745 121.133 120.400 -0.020 0.000 2.001 49 K HA -0.146 4.174 4.320 0.000 0.000 0.208 49 K C 2.073 178.666 176.600 -0.012 0.000 1.048 49 K CA 1.822 58.098 56.287 -0.018 0.000 0.932 49 K CB -0.079 32.410 32.500 -0.018 0.000 0.715 49 K HN 0.116 nan 8.250 nan 0.000 0.437 50 T N 0.997 115.545 114.554 -0.010 0.000 2.665 50 T HA -0.220 4.130 4.350 0.000 0.000 0.268 50 T C 1.839 176.536 174.700 -0.005 0.000 1.035 50 T CA 1.604 63.700 62.100 -0.007 0.000 1.151 50 T CB -0.411 68.453 68.868 -0.007 0.000 0.862 50 T HN 0.455 nan 8.240 nan 0.000 0.438 51 A N 0.991 123.808 122.820 -0.005 0.000 1.877 51 A HA -0.029 4.291 4.320 0.000 0.000 0.216 51 A C 2.317 179.901 177.584 0.000 0.000 1.186 51 A CA 1.312 53.348 52.037 -0.002 0.000 0.620 51 A CB -0.811 18.187 19.000 -0.003 0.000 0.822 51 A HN 0.529 nan 8.150 nan 0.000 0.443 52 I N -0.362 120.207 120.570 -0.002 0.000 2.163 52 I HA -0.302 3.868 4.170 0.000 0.000 0.243 52 I C 2.496 178.615 176.117 0.003 0.000 1.085 52 I CA 1.847 63.148 61.300 0.002 0.000 1.347 52 I CB -0.499 37.499 38.000 -0.003 0.000 1.044 52 I HN 0.455 nan 8.210 nan 0.000 0.408 53 E N 0.638 120.838 120.200 -0.000 0.000 2.153 53 E HA -0.178 4.172 4.350 0.000 0.000 0.194 53 E C 1.581 178.183 176.600 0.002 0.000 0.988 53 E CA 0.839 57.239 56.400 0.000 0.000 0.811 53 E CB -0.123 29.576 29.700 -0.002 0.000 0.746 53 E HN 0.501 nan 8.360 nan 0.000 0.466 54 N N 0.512 119.213 118.700 0.002 0.000 2.515 54 N HA -0.081 4.659 4.740 0.000 0.000 0.185 54 N C 1.516 177.029 175.510 0.005 0.000 1.109 54 N CA 0.919 53.971 53.050 0.003 0.000 0.903 54 N CB 0.783 39.272 38.487 0.002 0.000 0.969 54 N HN 0.186 nan 8.380 nan 0.000 0.450 55 V N -2.614 117.304 119.914 0.007 0.000 3.556 55 V HA 0.214 4.334 4.120 0.000 0.000 0.287 55 V C 0.617 176.718 176.094 0.011 0.000 1.422 55 V CA -0.291 62.014 62.300 0.009 0.000 1.038 55 V CB -0.160 31.671 31.823 0.012 0.000 0.850 55 V HN -0.147 nan 8.190 nan 0.000 0.437 56 Q N 1.913 121.719 119.800 0.010 0.000 2.262 56 Q HA 0.233 4.573 4.340 0.000 0.000 0.272 56 Q C 0.573 176.578 176.000 0.009 0.000 1.076 56 Q CA 0.980 56.790 55.803 0.012 0.000 0.905 56 Q CB 0.866 29.610 28.738 0.010 0.000 1.182 56 Q HN 0.705 nan 8.270 nan 0.000 0.390 57 Q N 3.053 122.859 119.800 0.010 0.000 2.164 57 Q HA 0.265 4.605 4.340 0.000 0.000 0.226 57 Q C 0.377 176.382 176.000 0.008 0.000 0.813 57 Q CA 0.292 56.100 55.803 0.008 0.000 0.978 57 Q CB 1.080 29.823 28.738 0.008 0.000 1.149 57 Q HN 1.018 nan 8.270 nan 0.000 0.489 58 G N 1.153 109.960 108.800 0.010 0.000 2.175 58 G HA2 -0.147 3.813 3.960 0.000 0.000 0.182 58 G HA3 -0.147 3.813 3.960 0.000 0.000 0.182 58 G C 0.100 175.007 174.900 0.011 0.000 1.003 58 G CA 0.051 45.157 45.100 0.010 0.000 0.666 58 G HN 0.274 nan 8.290 nan 0.000 0.506 59 D N 0.665 121.072 120.400 0.012 0.000 2.469 59 D HA 0.454 5.094 4.640 0.000 0.000 0.215 59 D C 1.287 177.595 176.300 0.014 0.000 1.154 59 D CA 1.063 55.069 54.000 0.009 0.000 0.832 59 D CB 1.156 41.960 40.800 0.005 0.000 1.008 59 D HN 1.480 nan 8.370 nan 0.000 0.506 60 G N 0.267 109.083 108.800 0.025 0.000 2.661 60 G HA2 -0.086 3.874 3.960 0.000 0.000 0.685 60 G HA3 -0.086 3.874 3.960 0.000 0.000 0.685 60 G C -1.047 173.879 174.900 0.042 0.000 1.298 60 G CA -0.773 44.353 45.100 0.044 0.000 0.855 60 G HN 0.098 nan 8.290 nan 0.000 0.560 61 V N 0.250 120.202 119.914 0.064 0.000 2.733 61 V HA 0.609 4.729 4.120 0.000 0.000 0.306 61 V C -0.504 175.639 176.094 0.082 0.000 1.084 61 V CA -0.841 61.492 62.300 0.055 0.000 0.905 61 V CB 1.732 33.579 31.823 0.041 0.000 1.010 61 V HN 0.942 nan 8.190 nan 0.000 0.424 62 L N 5.445 126.708 121.223 0.067 0.000 2.259 62 L HA 0.503 4.843 4.340 0.000 0.000 0.288 62 L C -0.122 176.790 176.870 0.070 0.000 1.051 62 L CA 0.046 54.936 54.840 0.083 0.000 0.824 62 L CB 1.406 43.500 42.059 0.059 0.000 1.206 62 L HN 0.493 nan 8.230 nan 0.000 0.429 63 V N 6.703 126.663 119.914 0.076 0.000 2.339 63 V HA 0.288 4.408 4.120 0.000 0.000 0.261 63 V C 0.469 176.602 176.094 0.064 0.000 1.058 63 V CA -0.211 62.118 62.300 0.049 0.000 0.897 63 V CB 0.571 32.405 31.823 0.019 0.000 1.052 63 V HN 0.655 nan 8.190 nan 0.000 0.480 64 M N 6.515 126.152 119.600 0.061 0.000 2.063 64 M HA 0.447 4.927 4.480 0.000 0.000 0.348 64 M C -0.270 176.073 176.300 0.072 0.000 1.180 64 M CA -0.417 54.926 55.300 0.072 0.000 1.059 64 M CB 1.286 33.923 32.600 0.062 0.000 1.544 64 M HN 0.551 nan 8.290 nan 0.000 0.447 65 V N 0.200 120.174 119.914 0.098 0.000 3.093 65 V HA 0.527 4.647 4.120 0.000 0.000 0.320 65 V C 0.364 176.524 176.094 0.110 0.000 1.093 65 V CA -0.540 61.825 62.300 0.108 0.000 1.016 65 V CB 1.589 33.505 31.823 0.155 0.000 1.096 65 V HN 0.846 nan 8.190 nan 0.000 0.452 66 D N 1.143 121.615 120.400 0.120 0.000 2.149 66 D HA 0.078 4.718 4.640 0.000 0.000 0.206 66 D C 0.381 176.739 176.300 0.097 0.000 0.967 66 D CA 0.749 54.817 54.000 0.113 0.000 0.848 66 D CB 0.042 40.932 40.800 0.151 0.000 0.998 66 D HN 0.414 nan 8.370 nan 0.000 0.474 67 L N 0.864 122.163 121.223 0.128 0.000 2.376 67 L HA 0.362 4.702 4.340 0.000 0.000 0.275 67 L C -1.159 175.714 176.870 0.004 0.000 0.987 67 L CA -1.142 53.738 54.840 0.067 0.000 0.828 67 L CB 1.643 43.753 42.059 0.086 0.000 1.249 67 L HN 0.048 nan 8.230 nan 0.000 0.409 68 L N 4.878 126.020 121.223 -0.134 0.000 2.499 68 L HA 0.225 4.565 4.340 0.000 0.000 0.273 68 L C 1.025 177.687 176.870 -0.346 0.000 1.195 68 L CA 1.348 55.927 54.840 -0.434 0.000 0.882 68 L CB 0.462 42.291 42.059 -0.383 0.000 1.133 68 L HN 0.871 nan 8.230 nan 0.000 0.483 69 S N 1.419 116.821 115.700 -0.497 0.000 3.084 69 S HA -0.202 4.268 4.470 0.000 0.000 0.277 69 S C 0.422 175.063 174.600 0.067 0.000 1.295 69 S CA 0.982 59.121 58.200 -0.101 0.000 1.170 69 S CB -2.024 61.117 63.200 -0.099 0.000 1.412 69 S HN 1.221 nan 8.310 nan 0.000 0.669 70 A N 0.733 123.623 122.820 0.116 0.000 2.239 70 A HA 0.822 5.142 4.320 0.000 0.000 0.303 70 A C 1.397 179.089 177.584 0.180 0.000 1.114 70 A CA 0.440 52.583 52.037 0.176 0.000 0.871 70 A CB 0.162 19.335 19.000 0.289 0.000 1.201 70 A HN 0.308 nan 8.150 nan 0.000 0.506 71 S N 0.550 116.332 115.700 0.136 0.000 2.359 71 S HA -0.118 4.352 4.470 0.000 0.000 0.223 71 S C -0.704 173.898 174.600 0.003 0.000 1.039 71 S CA 2.363 60.589 58.200 0.044 0.000 1.042 71 S CB -1.325 61.871 63.200 -0.007 0.000 0.915 71 S HN 0.652 nan 8.310 nan 0.000 0.439 72 P HA -0.148 nan 4.420 nan 0.000 0.216 72 P C 1.242 178.564 177.300 0.035 0.000 1.153 72 P CA 1.105 64.174 63.100 -0.051 0.000 0.858 72 P CB -0.076 31.566 31.700 -0.096 0.000 0.789 73 Y N 0.659 120.954 120.300 -0.009 0.000 2.145 73 Y HA -0.230 4.320 4.550 0.000 0.000 0.286 73 Y C 2.021 177.918 175.900 -0.004 0.000 1.145 73 Y CA 1.686 59.789 58.100 0.004 0.000 1.148 73 Y CB -0.919 37.554 38.460 0.022 0.000 0.981 73 Y HN -0.138 nan 8.280 nan 0.000 0.507 74 N N 0.185 118.954 118.700 0.114 0.000 2.043 74 N HA -0.201 4.539 4.740 0.000 0.000 0.193 74 N C 1.693 177.155 175.510 -0.080 0.000 1.037 74 N CA 1.740 54.801 53.050 0.019 0.000 0.851 74 N CB -0.606 37.931 38.487 0.084 0.000 1.027 74 N HN 0.461 nan 8.380 nan 0.000 0.422 75 Q N 0.542 120.309 119.800 -0.055 0.000 2.170 75 Q HA 0.061 4.401 4.340 0.000 0.000 0.203 75 Q C 2.033 177.975 176.000 -0.096 0.000 0.976 75 Q CA 1.027 56.792 55.803 -0.063 0.000 0.858 75 Q CB -0.488 28.222 28.738 -0.046 0.000 0.907 75 Q HN 0.402 nan 8.270 nan 0.000 0.433 76 A N 0.382 123.122 122.820 -0.133 0.000 1.858 76 A HA -0.127 4.193 4.320 0.000 0.000 0.216 76 A C 2.455 179.925 177.584 -0.191 0.000 1.190 76 A CA 1.612 53.559 52.037 -0.150 0.000 0.617 76 A CB -0.817 18.083 19.000 -0.167 0.000 0.827 76 A HN 0.199 nan 8.150 nan 0.000 0.443 77 V N 0.219 119.954 119.914 -0.299 0.000 2.332 77 V HA -0.266 3.854 4.120 0.000 0.000 0.248 77 V C 2.569 178.569 176.094 -0.158 0.000 1.055 77 V CA 2.014 64.151 62.300 -0.272 0.000 1.038 77 V CB -0.730 30.877 31.823 -0.360 0.000 0.651 77 V HN 0.557 nan 8.190 nan 0.000 0.450 78 L N -0.897 120.250 121.223 -0.125 0.000 2.141 78 L HA -0.123 4.217 4.340 0.000 0.000 0.209 78 L C 2.423 179.253 176.870 -0.067 0.000 1.094 78 L CA 0.883 55.676 54.840 -0.079 0.000 0.763 78 L CB -0.458 41.567 42.059 -0.057 0.000 0.908 78 L HN 0.201 nan 8.230 nan 0.000 0.437 79 V N 0.123 119.994 119.914 -0.072 0.000 2.379 79 V HA -0.232 3.888 4.120 0.000 0.000 0.245 79 V C 2.288 178.348 176.094 -0.057 0.000 1.044 79 V CA 1.442 63.709 62.300 -0.056 0.000 1.036 79 V CB -0.012 31.780 31.823 -0.051 0.000 0.664 79 V HN 0.283 nan 8.190 nan 0.000 0.453 80 I N 0.242 120.768 120.570 -0.073 0.000 2.208 80 I HA -0.285 3.885 4.170 0.000 0.000 0.245 80 I C 2.334 178.413 176.117 -0.064 0.000 1.097 80 I CA 1.559 62.816 61.300 -0.072 0.000 1.363 80 I CB -0.584 37.357 38.000 -0.099 0.000 1.051 80 I HN 0.390 nan 8.210 nan 0.000 0.413 81 N N 0.702 119.362 118.700 -0.066 0.000 2.272 81 N HA -0.167 4.573 4.740 0.000 0.000 0.185 81 N C 1.024 176.510 175.510 -0.040 0.000 1.014 81 N CA 1.062 54.079 53.050 -0.054 0.000 0.870 81 N CB 0.005 38.461 38.487 -0.051 0.000 0.975 81 N HN 0.404 nan 8.380 nan 0.000 0.433 82 E N 0.548 120.726 120.200 -0.037 0.000 2.423 82 E HA 0.193 4.543 4.350 0.000 0.000 0.198 82 E C -0.036 176.549 176.600 -0.025 0.000 1.038 82 E CA -0.065 56.318 56.400 -0.028 0.000 1.011 82 E CB 0.381 30.066 29.700 -0.026 0.000 1.118 82 E HN 0.339 nan 8.360 nan 0.000 0.451 83 L N 0.951 122.158 121.223 -0.027 0.000 2.313 83 L HA 0.286 4.626 4.340 0.000 0.000 0.268 83 L C 0.627 177.486 176.870 -0.018 0.000 1.010 83 L CA -1.143 53.684 54.840 -0.021 0.000 0.814 83 L CB 1.214 43.260 42.059 -0.022 0.000 1.304 83 L HN -0.111 nan 8.230 nan 0.000 0.441 84 E N 1.399 121.592 120.200 -0.012 0.000 2.529 84 E HA -0.046 4.304 4.350 0.000 0.000 0.259 84 E C -1.885 174.709 176.600 -0.010 0.000 0.966 84 E CA -1.302 55.092 56.400 -0.009 0.000 0.937 84 E CB 0.192 29.889 29.700 -0.005 0.000 0.923 84 E HN 0.308 nan 8.360 nan 0.000 0.468 85 P HA -0.212 nan 4.420 nan 0.000 0.222 85 P C 1.025 178.323 177.300 -0.004 0.000 1.142 85 P CA 1.854 64.948 63.100 -0.011 0.000 0.788 85 P CB 0.230 31.924 31.700 -0.009 0.000 0.767 86 A N 0.162 122.982 122.820 -0.000 0.000 1.845 86 A HA -0.165 4.155 4.320 0.000 0.000 0.215 86 A C 2.104 179.695 177.584 0.012 0.000 1.195 86 A CA 1.897 53.937 52.037 0.006 0.000 0.616 86 A CB -1.607 17.396 19.000 0.005 0.000 0.832 86 A HN 0.312 nan 8.150 nan 0.000 0.443 87 L N -2.747 118.482 121.223 0.009 0.000 2.270 87 L HA 0.044 4.384 4.340 0.000 0.000 0.210 87 L C 2.406 179.285 176.870 0.015 0.000 1.104 87 L CA 1.650 56.500 54.840 0.017 0.000 0.804 87 L CB -0.777 41.289 42.059 0.012 0.000 0.937 87 L HN 0.504 nan 8.230 nan 0.000 0.450 88 Q N 1.584 121.382 119.800 -0.002 0.000 2.173 88 Q HA -0.235 4.105 4.340 0.000 0.000 0.208 88 Q C 1.641 177.624 176.000 -0.027 0.000 0.989 88 Q CA 2.135 57.925 55.803 -0.022 0.000 0.872 88 Q CB -0.001 28.720 28.738 -0.029 0.000 0.909 88 Q HN 0.626 nan 8.270 nan 0.000 0.420 89 K N -0.464 119.936 120.400 0.001 0.000 2.444 89 K HA 0.032 4.352 4.320 0.000 0.000 0.193 89 K C 0.823 177.489 176.600 0.109 0.000 1.024 89 K CA 0.307 56.606 56.287 0.020 0.000 1.077 89 K CB 0.396 32.911 32.500 0.027 0.000 0.833 89 K HN 0.056 nan 8.250 nan 0.000 0.517 90 K N 0.603 121.070 120.400 0.111 0.000 2.438 90 K HA 0.272 4.592 4.320 0.000 0.000 0.205 90 K C -0.308 176.427 176.600 0.225 0.000 1.033 90 K CA -0.045 56.349 56.287 0.178 0.000 1.089 90 K CB 0.815 33.371 32.500 0.093 0.000 0.857 90 K HN 0.000 nan 8.250 nan 0.000 0.522 91 I N 1.694 122.365 120.570 0.167 0.000 2.355 91 I HA 0.294 4.464 4.170 0.000 0.000 0.288 91 I C -0.848 175.333 176.117 0.106 0.000 0.999 91 I CA -0.775 60.610 61.300 0.141 0.000 1.163 91 I CB 0.797 38.813 38.000 0.026 0.000 1.316 91 I HN -0.171 nan 8.210 nan 0.000 0.454 92 F N 5.437 125.378 119.950 -0.014 0.000 2.480 92 F HA 0.497 5.024 4.527 0.000 0.000 0.329 92 F C 0.067 175.865 175.800 -0.003 0.000 1.091 92 F CA -0.880 57.115 58.000 -0.008 0.000 0.972 92 F CB 1.970 40.968 39.000 -0.004 0.000 1.150 92 F HN -0.039 nan 8.300 nan 0.000 0.467 93 V N 4.269 124.239 119.914 0.093 0.000 2.334 93 V HA 0.434 4.554 4.120 0.000 0.000 0.281 93 V C -0.632 175.556 176.094 0.157 0.000 1.016 93 V CA -0.832 61.515 62.300 0.079 0.000 0.832 93 V CB 1.360 33.156 31.823 -0.045 0.000 0.999 93 V HN 0.575 nan 8.190 nan 0.000 0.439 94 V N 3.252 123.259 119.914 0.155 0.000 2.472 94 V HA 0.911 5.031 4.120 0.000 0.000 0.290 94 V C 0.205 176.389 176.094 0.150 0.000 1.037 94 V CA -0.226 62.164 62.300 0.151 0.000 0.908 94 V CB 1.571 33.466 31.823 0.119 0.000 0.985 94 V HN 0.842 nan 8.190 nan 0.000 0.454 95 S N 2.659 118.441 115.700 0.137 0.000 2.747 95 S HA 0.816 5.286 4.470 0.000 0.000 0.300 95 S C 1.052 175.688 174.600 0.060 0.000 1.121 95 S CA -0.077 58.186 58.200 0.105 0.000 0.995 95 S CB 1.058 64.282 63.200 0.039 0.000 1.113 95 S HN 2.713 nan 8.310 nan 0.000 0.547 96 G N 0.575 109.400 108.800 0.042 0.000 2.203 96 G HA2 -0.242 3.718 3.960 0.000 0.000 0.263 96 G HA3 -0.242 3.718 3.960 0.000 0.000 0.263 96 G C 0.166 175.090 174.900 0.041 0.000 1.012 96 G CA 0.284 45.403 45.100 0.031 0.000 0.749 96 G HN 1.093 nan 8.290 nan 0.000 0.512 97 T N 1.437 116.024 114.554 0.054 0.000 2.800 97 T HA 0.337 4.687 4.350 0.000 0.000 0.283 97 T C 0.670 175.395 174.700 0.042 0.000 0.999 97 T CA 1.041 63.172 62.100 0.052 0.000 1.176 97 T CB 0.319 69.223 68.868 0.060 0.000 0.973 97 T HN 0.961 nan 8.240 nan 0.000 0.519 98 N N 2.722 121.444 118.700 0.036 0.000 2.405 98 N HA 0.282 5.022 4.740 0.000 0.000 0.285 98 N C 0.568 176.093 175.510 0.026 0.000 1.262 98 N CA -1.213 51.854 53.050 0.029 0.000 0.773 98 N CB 0.531 39.033 38.487 0.025 0.000 1.490 98 N HN 0.248 nan 8.380 nan 0.000 0.486 99 L N 0.526 121.761 121.223 0.021 0.000 2.021 99 L HA -0.015 4.325 4.340 0.000 0.000 0.215 99 L C -1.036 175.842 176.870 0.014 0.000 1.074 99 L CA 2.336 57.186 54.840 0.016 0.000 0.760 99 L CB -1.573 40.492 42.059 0.011 0.000 0.889 99 L HN 0.629 nan 8.230 nan 0.000 0.433 100 P HA -0.165 nan 4.420 nan 0.000 0.218 100 P C 1.916 179.227 177.300 0.018 0.000 1.148 100 P CA 1.708 64.815 63.100 0.012 0.000 0.822 100 P CB -0.054 31.654 31.700 0.013 0.000 0.784 101 M N -1.588 118.028 119.600 0.027 0.000 2.156 101 M HA -0.107 4.373 4.480 0.000 0.000 0.264 101 M C 1.938 178.260 176.300 0.038 0.000 1.067 101 M CA 1.414 56.737 55.300 0.038 0.000 1.131 101 M CB -0.770 31.857 32.600 0.044 0.000 1.368 101 M HN -0.227 nan 8.290 nan 0.000 0.416 102 V N 0.751 120.683 119.914 0.030 0.000 2.407 102 V HA -0.252 3.868 4.120 0.000 0.000 0.248 102 V C 2.228 178.332 176.094 0.016 0.000 1.055 102 V CA 1.557 63.873 62.300 0.027 0.000 1.049 102 V CB -0.639 31.198 31.823 0.023 0.000 0.662 102 V HN 0.466 nan 8.190 nan 0.000 0.455 103 L N -0.279 120.948 121.223 0.006 0.000 2.093 103 L HA -0.164 4.176 4.340 0.000 0.000 0.208 103 L C 2.613 179.467 176.870 -0.028 0.000 1.085 103 L CA 1.629 56.463 54.840 -0.011 0.000 0.755 103 L CB -0.518 41.533 42.059 -0.013 0.000 0.904 103 L HN 0.357 nan 8.230 nan 0.000 0.435 104 E N 0.609 120.800 120.200 -0.015 0.000 2.072 104 E HA -0.169 4.181 4.350 0.000 0.000 0.191 104 E C 2.131 178.722 176.600 -0.015 0.000 0.985 104 E CA 1.398 57.777 56.400 -0.036 0.000 0.801 104 E CB -0.061 29.657 29.700 0.030 0.000 0.750 104 E HN 0.349 nan 8.360 nan 0.000 0.452 105 A N 0.646 123.498 122.820 0.054 0.000 1.883 105 A HA -0.167 4.153 4.320 0.000 0.000 0.217 105 A C 2.363 179.973 177.584 0.044 0.000 1.186 105 A CA 1.649 53.740 52.037 0.090 0.000 0.624 105 A CB -0.821 18.218 19.000 0.066 0.000 0.822 105 A HN 0.357 nan 8.150 nan 0.000 0.444 106 I N -0.280 120.293 120.570 0.005 0.000 2.264 106 I HA -0.298 3.872 4.170 0.000 0.000 0.248 106 I C 2.418 178.510 176.117 -0.042 0.000 1.111 106 I CA 1.655 62.950 61.300 -0.010 0.000 1.382 106 I CB -0.475 37.517 38.000 -0.014 0.000 1.060 106 I HN 0.521 nan 8.210 nan 0.000 0.418 107 N N -0.262 118.378 118.700 -0.101 0.000 2.120 107 N HA -0.221 4.519 4.740 0.000 0.000 0.188 107 N C 1.951 177.324 175.510 -0.229 0.000 1.024 107 N CA 0.932 53.871 53.050 -0.184 0.000 0.852 107 N CB 0.070 38.393 38.487 -0.273 0.000 1.003 107 N HN 0.368 nan 8.380 nan 0.000 0.424 108 H N 0.574 119.634 119.070 -0.018 0.000 2.462 108 H HA -0.015 4.541 4.556 0.000 0.000 0.292 108 H C 1.881 177.196 175.328 -0.022 0.000 1.049 108 H CA 0.796 56.829 56.048 -0.025 0.000 1.334 108 H CB 0.043 29.783 29.762 -0.036 0.000 1.404 108 H HN 0.433 nan 8.280 nan 0.000 0.544 109 Q N -0.125 119.713 119.800 0.064 0.000 2.030 109 Q HA -0.136 4.204 4.340 0.000 0.000 0.204 109 Q C 2.153 178.163 176.000 0.018 0.000 0.986 109 Q CA 1.022 56.847 55.803 0.036 0.000 0.843 109 Q CB 0.082 28.832 28.738 0.020 0.000 0.904 109 Q HN 0.201 nan 8.270 nan 0.000 0.420 110 L N 0.258 121.480 121.223 -0.002 0.000 2.046 110 L HA -0.162 4.178 4.340 0.000 0.000 0.208 110 L C 2.163 179.031 176.870 -0.003 0.000 1.077 110 L CA 1.569 56.404 54.840 -0.009 0.000 0.747 110 L CB -0.979 41.066 42.059 -0.024 0.000 0.896 110 L HN 0.265 nan 8.230 nan 0.000 0.432 111 L N -0.874 120.348 121.223 -0.002 0.000 2.275 111 L HA -0.011 4.329 4.340 0.000 0.000 0.215 111 L C 1.617 178.506 176.870 0.031 0.000 1.119 111 L CA 0.861 55.710 54.840 0.015 0.000 0.790 111 L CB -0.606 41.468 42.059 0.025 0.000 0.919 111 L HN 0.566 nan 8.230 nan 0.000 0.443 112 G N -0.243 108.580 108.800 0.038 0.000 2.143 112 G HA2 -0.257 3.703 3.960 0.000 0.000 0.249 112 G HA3 -0.257 3.703 3.960 0.000 0.000 0.249 112 G C 0.361 175.276 174.900 0.027 0.000 0.981 112 G CA 0.285 45.400 45.100 0.026 0.000 0.665 112 G HN 0.265 nan 8.290 nan 0.000 0.528 113 T N 2.581 117.171 114.554 0.060 0.000 2.933 113 T HA 0.370 4.720 4.350 0.000 0.000 0.306 113 T C -1.740 172.930 174.700 -0.049 0.000 1.045 113 T CA 0.239 62.357 62.100 0.029 0.000 1.143 113 T CB 0.897 69.836 68.868 0.119 0.000 1.003 113 T HN 0.163 nan 8.240 nan 0.000 0.540 114 P HA 0.166 nan 4.420 nan 0.000 0.267 114 P C 1.160 178.347 177.300 -0.189 0.000 1.205 114 P CA -0.228 62.811 63.100 -0.100 0.000 0.765 114 P CB 0.406 32.056 31.700 -0.084 0.000 0.828 115 I N 3.215 123.668 120.570 -0.194 0.000 2.185 115 I HA -0.375 3.795 4.170 0.000 0.000 0.246 115 I C 1.796 177.536 176.117 -0.629 0.000 1.088 115 I CA 1.998 63.104 61.300 -0.324 0.000 1.347 115 I CB -0.187 37.682 38.000 -0.219 0.000 1.041 115 I HN 0.402 nan 8.210 nan 0.000 0.415 116 A N 0.133 122.580 122.820 -0.621 0.000 1.883 116 A HA -0.318 4.002 4.320 0.000 0.000 0.217 116 A C 2.290 179.603 177.584 -0.451 0.000 1.186 116 A CA 2.094 53.694 52.037 -0.729 0.000 0.624 116 A CB -0.804 18.043 19.000 -0.255 0.000 0.822 116 A HN 0.676 nan 8.150 nan 0.000 0.444 117 E N -0.212 119.800 120.200 -0.313 0.000 2.150 117 E HA -0.047 4.303 4.350 0.000 0.000 0.193 117 E C 2.007 178.382 176.600 -0.375 0.000 0.985 117 E CA 0.931 57.178 56.400 -0.255 0.000 0.814 117 E CB -0.246 29.343 29.700 -0.185 0.000 0.752 117 E HN 0.525 nan 8.360 nan 0.000 0.466 118 A N 1.444 123.959 122.820 -0.508 0.000 1.873 118 A HA -0.018 4.302 4.320 0.000 0.000 0.215 118 A C 2.481 179.818 177.584 -0.412 0.000 1.186 118 A CA 1.599 53.190 52.037 -0.742 0.000 0.616 118 A CB -0.921 17.736 19.000 -0.572 0.000 0.823 118 A HN 0.414 nan 8.150 nan 0.000 0.442 119 A N -0.392 122.204 122.820 -0.374 0.000 1.903 119 A HA -0.305 4.015 4.320 0.000 0.000 0.219 119 A C 2.138 179.664 177.584 -0.096 0.000 1.191 119 A CA 2.005 53.912 52.037 -0.217 0.000 0.638 119 A CB -0.749 18.042 19.000 -0.348 0.000 0.823 119 A HN 0.682 nan 8.150 nan 0.000 0.451 120 Q N -0.880 118.848 119.800 -0.120 0.000 2.084 120 Q HA -0.069 4.271 4.340 0.000 0.000 0.202 120 Q C 2.464 178.446 176.000 -0.029 0.000 0.978 120 Q CA 1.311 57.087 55.803 -0.044 0.000 0.844 120 Q CB -0.420 28.290 28.738 -0.047 0.000 0.898 120 Q HN 0.694 nan 8.270 nan 0.000 0.426 121 A N 1.079 123.860 122.820 -0.065 0.000 1.908 121 A HA -0.195 4.125 4.320 0.000 0.000 0.218 121 A C 2.050 179.675 177.584 0.069 0.000 1.181 121 A CA 1.281 53.330 52.037 0.019 0.000 0.627 121 A CB -0.666 18.371 19.000 0.062 0.000 0.818 121 A HN 0.317 nan 8.150 nan 0.000 0.445 122 I N -0.645 119.956 120.570 0.052 0.000 2.252 122 I HA -0.184 3.986 4.170 0.000 0.000 0.245 122 I C 2.300 178.449 176.117 0.052 0.000 1.102 122 I CA 0.957 62.300 61.300 0.072 0.000 1.385 122 I CB -0.298 37.743 38.000 0.069 0.000 1.064 122 I HN 0.148 nan 8.210 nan 0.000 0.414 123 V N 1.108 121.047 119.914 0.042 0.000 2.407 123 V HA -0.284 3.836 4.120 0.000 0.000 0.248 123 V C 2.705 178.821 176.094 0.037 0.000 1.055 123 V CA 1.948 64.275 62.300 0.044 0.000 1.049 123 V CB -0.944 30.908 31.823 0.048 0.000 0.662 123 V HN 0.478 nan 8.190 nan 0.000 0.455 124 A N -1.013 121.827 122.820 0.033 0.000 1.845 124 A HA -0.243 4.078 4.320 0.000 0.000 0.215 124 A C 2.212 179.815 177.584 0.031 0.000 1.195 124 A CA 1.669 53.724 52.037 0.030 0.000 0.616 124 A CB -0.578 18.439 19.000 0.028 0.000 0.832 124 A HN 0.476 nan 8.150 nan 0.000 0.443 125 Q N -0.504 119.319 119.800 0.037 0.000 2.014 125 Q HA -0.196 4.144 4.340 0.000 0.000 0.207 125 Q C 2.268 178.285 176.000 0.029 0.000 0.993 125 Q CA 1.964 57.786 55.803 0.033 0.000 0.850 125 Q CB -1.236 27.525 28.738 0.038 0.000 0.916 125 Q HN 0.643 nan 8.270 nan 0.000 0.417 126 G N 1.387 110.208 108.800 0.034 0.000 2.631 126 G HA2 -0.341 3.619 3.960 0.000 0.000 0.219 126 G HA3 -0.341 3.619 3.960 0.000 0.000 0.219 126 G C 1.513 176.429 174.900 0.027 0.000 1.214 126 G CA 1.574 46.693 45.100 0.031 0.000 0.785 126 G HN 0.360 nan 8.290 nan 0.000 0.596 127 K N 0.077 120.493 120.400 0.026 0.000 2.020 127 K HA -0.145 4.175 4.320 0.000 0.000 0.212 127 K C 2.422 179.035 176.600 0.022 0.000 1.050 127 K CA 1.525 57.825 56.287 0.023 0.000 0.929 127 K CB -0.209 32.304 32.500 0.022 0.000 0.714 127 K HN 0.311 nan 8.250 nan 0.000 0.443 128 E N 0.985 121.198 120.200 0.022 0.000 2.267 128 E HA -0.137 4.213 4.350 0.000 0.000 0.197 128 E C 1.609 178.222 176.600 0.022 0.000 0.998 128 E CA 1.496 57.909 56.400 0.021 0.000 0.830 128 E CB -0.033 29.680 29.700 0.020 0.000 0.751 128 E HN 0.316 nan 8.360 nan 0.000 0.491 129 S N -1.255 114.458 115.700 0.021 0.000 2.562 129 S HA 0.074 4.544 4.470 0.000 0.000 0.221 129 S C 0.544 175.159 174.600 0.024 0.000 0.975 129 S CA -0.137 58.076 58.200 0.020 0.000 0.918 129 S CB 0.248 63.459 63.200 0.018 0.000 0.772 129 S HN -0.013 nan 8.310 nan 0.000 0.531 130 V N 3.646 123.575 119.914 0.025 0.000 2.334 130 V HA 0.440 4.560 4.120 0.000 0.000 0.267 130 V C -0.148 175.965 176.094 0.032 0.000 1.040 130 V CA -0.450 61.866 62.300 0.027 0.000 0.866 130 V CB 0.187 32.024 31.823 0.023 0.000 1.019 130 V HN 0.667 nan 8.190 nan 0.000 0.468 131 Q N 4.145 123.970 119.800 0.042 0.000 2.590 131 Q HA 0.904 5.244 4.340 0.000 0.000 0.295 131 Q C -1.122 174.922 176.000 0.073 0.000 0.973 131 Q CA -1.094 54.741 55.803 0.053 0.000 0.768 131 Q CB 2.599 31.373 28.738 0.060 0.000 1.479 131 Q HN 0.584 nan 8.270 nan 0.000 0.419 132 A N 0.412 123.280 122.820 0.081 0.000 2.356 132 A HA 0.823 5.143 4.320 0.000 0.000 0.323 132 A C -2.061 175.621 177.584 0.164 0.000 1.119 132 A CA -0.546 51.551 52.037 0.101 0.000 0.790 132 A CB 1.203 20.231 19.000 0.048 0.000 1.273 132 A HN 0.717 nan 8.150 nan 0.000 0.452 133 W N 1.898 123.198 121.300 0.000 0.000 3.032 133 W HA 0.604 5.264 4.660 -0.000 0.000 0.335 133 W C -1.457 175.062 176.519 -0.000 0.000 1.154 133 W CA -0.258 57.087 57.345 -0.000 0.000 1.204 133 W CB 1.664 31.124 29.460 0.000 0.000 1.416 133 W HN 0.863 nan 8.180 nan 0.000 0.521 134 D N 3.889 123.527 120.400 -1.271 0.000 2.583 134 D HA 0.106 4.746 4.640 0.000 0.000 0.248 134 D C 0.159 175.469 176.300 -1.650 0.000 1.209 134 D CA -0.640 52.655 54.000 -1.176 0.000 0.848 134 D CB 1.599 42.094 40.800 -0.508 0.000 1.431 134 D HN 0.367 nan 8.370 nan 0.000 0.436 135 I N 1.623 121.591 120.570 -1.003 0.000 2.502 135 I HA -0.240 3.930 4.170 0.000 0.000 0.258 135 I C 2.199 178.119 176.117 -0.329 0.000 1.172 135 I CA 1.792 62.768 61.300 -0.540 0.000 1.430 135 I CB -0.590 37.297 38.000 -0.188 0.000 1.086 135 I HN 0.542 nan 8.210 nan 0.000 0.440 136 S N -1.007 114.487 115.700 -0.344 0.000 2.607 136 S HA 0.065 4.535 4.470 0.000 0.000 0.224 136 S C 0.854 175.358 174.600 -0.160 0.000 0.969 136 S CA -0.077 58.005 58.200 -0.196 0.000 0.927 136 S CB -0.371 62.729 63.200 -0.165 0.000 0.772 136 S HN 0.350 nan 8.310 nan 0.000 0.533 137 M N 0.000 119.465 119.600 -0.225 0.000 2.572 137 M HA 0.000 4.480 4.480 0.000 0.000 0.227 137 M CA 0.000 55.261 55.300 -0.064 0.000 0.988 137 M CB 0.000 32.544 32.600 -0.093 0.000 1.302 137 M HN 0.000 nan 8.290 nan 0.000 0.411