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 2zdi_1_C DATA FIRST_RESID 4 DATA SEQUENCE MAQNNKELEK LAYEYQVLQA QAQILAQNLE LLNLAKAEVQ TVRETLENLK DATA SEQUENCE KIEEEKPEIL VPIGAGSFLK GVIVDKNNAI VSVGSGYAVE RSIDEAISFL DATA SEQUENCE EKRLKEYDEA IKKTQGALAE LEKRIGEVAR KAQEVQQKQS MTSFKVKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.303 176.300 0.004 0.000 1.140 4 M CA 0.000 55.303 55.300 0.005 0.000 0.988 4 M CB 0.000 32.603 32.600 0.005 0.000 1.302 5 A N 0.395 123.217 122.820 0.004 0.000 2.267 5 A HA 0.510 4.831 4.320 0.002 0.000 0.213 5 A C 1.836 179.422 177.584 0.004 0.000 1.192 5 A CA 1.902 53.941 52.037 0.004 0.000 0.851 5 A CB -0.469 18.533 19.000 0.003 0.000 0.881 5 A HN 1.689 nan 8.150 nan 0.000 0.494 6 Q N -1.203 118.599 119.800 0.004 0.000 2.402 6 Q HA 0.061 4.402 4.340 0.002 0.000 0.206 6 Q C 1.550 177.553 176.000 0.005 0.000 0.919 6 Q CA 1.358 57.164 55.803 0.004 0.000 0.923 6 Q CB -1.500 27.241 28.738 0.004 0.000 1.048 6 Q HN 0.924 nan 8.270 nan 0.000 0.515 7 N N 0.192 118.895 118.700 0.005 0.000 2.392 7 N HA -0.000 4.741 4.740 0.002 0.000 0.177 7 N C 1.737 177.249 175.510 0.004 0.000 1.066 7 N CA 1.274 54.327 53.050 0.005 0.000 0.895 7 N CB -0.718 37.772 38.487 0.005 0.000 0.988 7 N HN 0.864 nan 8.380 nan 0.000 0.457 8 N N -0.096 118.606 118.700 0.003 0.000 2.373 8 N HA 0.163 4.904 4.740 0.002 0.000 0.181 8 N C 2.009 177.520 175.510 0.003 0.000 1.082 8 N CA 1.253 54.305 53.050 0.002 0.000 0.885 8 N CB -0.549 37.940 38.487 0.002 0.000 0.977 8 N HN 0.855 nan 8.380 nan 0.000 0.462 9 K N -0.188 120.215 120.400 0.004 0.000 2.314 9 K HA 0.383 4.704 4.320 0.002 0.000 0.198 9 K C 2.083 178.687 176.600 0.007 0.000 1.045 9 K CA 1.289 57.579 56.287 0.005 0.000 0.988 9 K CB -0.984 31.519 32.500 0.005 0.000 0.783 9 K HN 0.732 nan 8.250 nan 0.000 0.484 10 E N -0.116 120.088 120.200 0.006 0.000 2.250 10 E HA 0.390 4.741 4.350 0.002 0.000 0.192 10 E C 2.274 178.877 176.600 0.006 0.000 0.986 10 E CA 0.963 57.367 56.400 0.007 0.000 0.849 10 E CB -0.840 28.864 29.700 0.006 0.000 0.797 10 E HN 0.799 nan 8.360 nan 0.000 0.482 11 L N -0.078 121.147 121.223 0.003 0.000 2.492 11 L HA 0.576 4.917 4.340 0.002 0.000 0.223 11 L C 2.409 179.278 176.870 -0.002 0.000 1.132 11 L CA 2.024 56.863 54.840 -0.001 0.000 0.850 11 L CB -1.204 40.852 42.059 -0.005 0.000 0.966 11 L HN 0.650 nan 8.230 nan 0.000 0.454 12 E N -0.333 119.868 120.200 0.003 0.000 2.364 12 E HA -0.018 4.333 4.350 0.002 0.000 0.196 12 E C 2.178 178.787 176.600 0.015 0.000 0.990 12 E CA 0.750 57.154 56.400 0.006 0.000 0.886 12 E CB -0.050 29.653 29.700 0.006 0.000 0.866 12 E HN 0.649 nan 8.360 nan 0.000 0.493 13 K N 0.101 120.510 120.400 0.015 0.000 2.217 13 K HA 0.202 4.523 4.320 0.002 0.000 0.202 13 K C 1.838 178.457 176.600 0.031 0.000 1.051 13 K CA 0.649 56.949 56.287 0.021 0.000 0.952 13 K CB -0.305 32.205 32.500 0.017 0.000 0.736 13 K HN 0.403 nan 8.250 nan 0.000 0.453 14 L N -0.611 120.629 121.223 0.029 0.000 2.131 14 L HA 0.058 4.400 4.340 0.002 0.000 0.206 14 L C 2.082 178.991 176.870 0.065 0.000 1.087 14 L CA 0.994 55.860 54.840 0.043 0.000 0.767 14 L CB -0.369 41.707 42.059 0.028 0.000 0.917 14 L HN 0.151 nan 8.230 nan 0.000 0.441 15 A N -1.263 121.577 122.820 0.034 0.000 2.206 15 A HA -0.076 4.246 4.320 0.002 0.000 0.211 15 A C 2.152 179.784 177.584 0.080 0.000 1.158 15 A CA 1.251 53.304 52.037 0.026 0.000 0.761 15 A CB -0.905 18.077 19.000 -0.030 0.000 0.801 15 A HN 0.482 nan 8.150 nan 0.000 0.473 16 Y N -0.881 119.462 120.300 0.071 0.000 2.389 16 Y HA 0.118 4.670 4.550 0.002 0.000 0.292 16 Y C 1.932 177.880 175.900 0.079 0.000 1.117 16 Y CA 0.928 59.069 58.100 0.068 0.000 1.195 16 Y CB -0.500 37.985 38.460 0.041 0.000 1.076 16 Y HN 0.525 nan 8.280 nan 0.000 0.548 17 E N -0.948 119.299 120.200 0.078 0.000 2.418 17 E HA -0.108 4.243 4.350 0.002 0.000 0.197 17 E C 1.685 178.334 176.600 0.081 0.000 1.026 17 E CA 1.032 57.469 56.400 0.062 0.000 0.862 17 E CB -0.249 29.481 29.700 0.050 0.000 0.799 17 E HN 0.863 nan 8.360 nan 0.000 0.518 18 Y N 1.228 121.528 120.300 0.001 0.000 2.220 18 Y HA -0.247 4.303 4.550 0.001 0.000 0.291 18 Y C 2.669 178.569 175.900 0.001 0.000 1.129 18 Y CA 2.217 60.318 58.100 0.000 0.000 1.161 18 Y CB -0.272 38.188 38.460 0.000 0.000 0.997 18 Y HN 0.034 nan 8.280 nan 0.000 0.522 19 Q N -0.524 119.359 119.800 0.140 0.000 2.378 19 Q HA 0.072 4.414 4.340 0.002 0.000 0.205 19 Q C 2.026 178.017 176.000 -0.016 0.000 0.954 19 Q CA 1.445 57.279 55.803 0.052 0.000 0.901 19 Q CB -0.979 27.821 28.738 0.102 0.000 0.981 19 Q HN 0.475 nan 8.270 nan 0.000 0.483 20 V N -0.458 119.449 119.914 -0.012 0.000 2.599 20 V HA 0.023 4.145 4.120 0.002 0.000 0.245 20 V C 2.232 178.297 176.094 -0.049 0.000 1.046 20 V CA 1.159 63.447 62.300 -0.020 0.000 1.065 20 V CB 0.112 31.935 31.823 -0.001 0.000 0.703 20 V HN 0.621 nan 8.190 nan 0.000 0.464 21 L N 0.235 121.412 121.223 -0.077 0.000 2.341 21 L HA -0.007 4.335 4.340 0.002 0.000 0.214 21 L C 2.533 179.313 176.870 -0.149 0.000 1.115 21 L CA 1.353 56.136 54.840 -0.096 0.000 0.820 21 L CB -0.232 41.776 42.059 -0.086 0.000 0.944 21 L HN 0.453 nan 8.230 nan 0.000 0.452 22 Q N -0.890 118.775 119.800 -0.224 0.000 2.425 22 Q HA 0.224 4.566 4.340 0.002 0.000 0.204 22 Q C 1.870 177.792 176.000 -0.131 0.000 0.933 22 Q CA 0.875 56.530 55.803 -0.245 0.000 0.939 22 Q CB -0.247 28.229 28.738 -0.436 0.000 1.044 22 Q HN 0.652 nan 8.270 nan 0.000 0.513 23 A N -0.389 122.376 122.820 -0.091 0.000 1.956 23 A HA 0.299 4.620 4.320 0.002 0.000 0.212 23 A C 2.354 179.913 177.584 -0.043 0.000 1.188 23 A CA 1.473 53.479 52.037 -0.052 0.000 0.675 23 A CB -0.291 18.689 19.000 -0.033 0.000 0.845 23 A HN 0.752 nan 8.150 nan 0.000 0.455 24 Q N -0.776 118.996 119.800 -0.046 0.000 2.515 24 Q HA 0.479 4.821 4.340 0.002 0.000 0.212 24 Q C 1.545 177.521 176.000 -0.039 0.000 0.970 24 Q CA 1.442 57.223 55.803 -0.036 0.000 0.941 24 Q CB -0.903 27.815 28.738 -0.032 0.000 0.998 24 Q HN 1.058 nan 8.270 nan 0.000 0.518 25 A N -1.730 121.059 122.820 -0.052 0.000 2.431 25 A HA 0.460 4.782 4.320 0.002 0.000 0.239 25 A C 2.078 179.637 177.584 -0.042 0.000 1.230 25 A CA 1.132 53.139 52.037 -0.049 0.000 0.928 25 A CB 0.112 19.070 19.000 -0.069 0.000 1.006 25 A HN 0.665 nan 8.150 nan 0.000 0.520 26 Q N 0.334 120.111 119.800 -0.038 0.000 2.269 26 Q HA 0.139 4.481 4.340 0.002 0.000 0.201 26 Q C 1.889 177.878 176.000 -0.019 0.000 0.946 26 Q CA 1.264 57.050 55.803 -0.028 0.000 0.877 26 Q CB -1.081 27.642 28.738 -0.026 0.000 0.963 26 Q HN 1.113 nan 8.270 nan 0.000 0.472 27 I N -3.060 117.500 120.570 -0.018 0.000 2.439 27 I HA -0.025 4.147 4.170 0.002 0.000 0.251 27 I C 2.278 178.390 176.117 -0.010 0.000 1.139 27 I CA 0.866 62.159 61.300 -0.012 0.000 1.438 27 I CB -0.177 37.817 38.000 -0.011 0.000 1.085 27 I HN 0.232 nan 8.210 nan 0.000 0.427 28 L N 1.485 122.700 121.223 -0.013 0.000 2.156 28 L HA -0.037 4.305 4.340 0.002 0.000 0.208 28 L C 2.986 179.851 176.870 -0.008 0.000 1.095 28 L CA 1.165 55.999 54.840 -0.010 0.000 0.770 28 L CB -0.548 41.503 42.059 -0.014 0.000 0.914 28 L HN 0.371 nan 8.230 nan 0.000 0.439 29 A N -0.744 122.069 122.820 -0.011 0.000 2.014 29 A HA -0.210 4.111 4.320 0.002 0.000 0.218 29 A C 2.236 179.816 177.584 -0.006 0.000 1.163 29 A CA 1.226 53.257 52.037 -0.009 0.000 0.652 29 A CB -0.322 18.671 19.000 -0.012 0.000 0.808 29 A HN 0.479 nan 8.150 nan 0.000 0.449 30 Q N 0.002 119.798 119.800 -0.006 0.000 2.049 30 Q HA -0.175 4.166 4.340 0.002 0.000 0.198 30 Q C 1.308 177.308 176.000 0.000 0.000 0.971 30 Q CA 1.645 57.446 55.803 -0.004 0.000 0.833 30 Q CB -0.165 28.571 28.738 -0.004 0.000 0.896 30 Q HN 0.591 nan 8.270 nan 0.000 0.434 31 N N 0.634 119.336 118.700 0.003 0.000 2.396 31 N HA -0.096 4.646 4.740 0.002 0.000 0.180 31 N C 1.541 177.059 175.510 0.014 0.000 1.028 31 N CA 0.586 53.643 53.050 0.010 0.000 0.893 31 N CB -0.057 38.438 38.487 0.012 0.000 0.967 31 N HN 0.282 nan 8.380 nan 0.000 0.440 32 L N 0.529 121.756 121.223 0.007 0.000 2.341 32 L HA 0.046 4.388 4.340 0.002 0.000 0.214 32 L C 1.804 178.674 176.870 -0.000 0.000 1.115 32 L CA 0.827 55.671 54.840 0.007 0.000 0.820 32 L CB 0.131 42.191 42.059 0.003 0.000 0.944 32 L HN -0.035 nan 8.230 nan 0.000 0.452 33 E N -0.120 120.078 120.200 -0.004 0.000 2.285 33 E HA -0.096 4.256 4.350 0.002 0.000 0.194 33 E C 2.156 178.746 176.600 -0.016 0.000 0.997 33 E CA 0.759 57.153 56.400 -0.011 0.000 0.845 33 E CB 0.182 29.876 29.700 -0.010 0.000 0.782 33 E HN 0.528 nan 8.360 nan 0.000 0.491 34 L N -0.254 120.964 121.223 -0.008 0.000 2.127 34 L HA -0.116 4.226 4.340 0.002 0.000 0.203 34 L C 2.197 179.052 176.870 -0.025 0.000 1.080 34 L CA 0.314 55.148 54.840 -0.010 0.000 0.768 34 L CB -0.340 41.725 42.059 0.010 0.000 0.924 34 L HN 0.122 nan 8.230 nan 0.000 0.444 35 L N 1.071 122.296 121.223 0.004 0.000 1.994 35 L HA -0.203 4.138 4.340 0.002 0.000 0.208 35 L C 2.390 179.210 176.870 -0.083 0.000 1.071 35 L CA 1.849 56.699 54.840 0.018 0.000 0.745 35 L CB -1.291 40.822 42.059 0.090 0.000 0.892 35 L HN 0.486 nan 8.230 nan 0.000 0.431 36 N N -0.591 118.078 118.700 -0.051 0.000 2.519 36 N HA -0.183 4.558 4.740 0.002 0.000 0.186 36 N C 1.652 177.100 175.510 -0.103 0.000 1.062 36 N CA 1.183 54.192 53.050 -0.068 0.000 0.910 36 N CB -0.639 37.827 38.487 -0.035 0.000 0.958 36 N HN 0.385 nan 8.380 nan 0.000 0.445 37 L N -0.422 120.733 121.223 -0.112 0.000 2.145 37 L HA 0.196 4.538 4.340 0.002 0.000 0.201 37 L C 2.520 179.279 176.870 -0.185 0.000 1.075 37 L CA 0.853 55.624 54.840 -0.115 0.000 0.773 37 L CB -0.530 41.483 42.059 -0.076 0.000 0.936 37 L HN 0.229 nan 8.230 nan 0.000 0.451 38 A N 0.360 123.015 122.820 -0.275 0.000 1.908 38 A HA -0.272 4.049 4.320 0.002 0.000 0.218 38 A C 2.335 179.530 177.584 -0.649 0.000 1.181 38 A CA 2.069 53.835 52.037 -0.451 0.000 0.627 38 A CB -0.462 18.195 19.000 -0.572 0.000 0.818 38 A HN 0.333 nan 8.150 nan 0.000 0.445 39 K N -0.300 119.686 120.400 -0.690 0.000 2.097 39 K HA -0.045 4.276 4.320 0.002 0.000 0.206 39 K C 2.019 178.491 176.600 -0.212 0.000 1.049 39 K CA 1.175 57.192 56.287 -0.451 0.000 0.933 39 K CB -0.304 32.059 32.500 -0.228 0.000 0.717 39 K HN 0.357 nan 8.250 nan 0.000 0.442 40 A N 1.169 123.886 122.820 -0.172 0.000 2.014 40 A HA -0.162 4.159 4.320 0.002 0.000 0.218 40 A C 1.959 179.492 177.584 -0.087 0.000 1.163 40 A CA 1.474 53.451 52.037 -0.099 0.000 0.652 40 A CB -0.404 18.549 19.000 -0.078 0.000 0.808 40 A HN 0.599 nan 8.150 nan 0.000 0.449 41 E N 0.009 120.141 120.200 -0.113 0.000 2.046 41 E HA -0.114 4.237 4.350 0.002 0.000 0.190 41 E C 1.800 178.366 176.600 -0.057 0.000 0.982 41 E CA 1.380 57.734 56.400 -0.077 0.000 0.800 41 E CB -0.113 29.538 29.700 -0.082 0.000 0.756 41 E HN 0.286 nan 8.360 nan 0.000 0.449 42 V N 1.289 121.153 119.914 -0.083 0.000 2.332 42 V HA -0.290 3.831 4.120 0.002 0.000 0.248 42 V C 2.438 178.522 176.094 -0.016 0.000 1.055 42 V CA 2.147 64.429 62.300 -0.030 0.000 1.038 42 V CB -0.615 31.202 31.823 -0.010 0.000 0.651 42 V HN 0.332 nan 8.190 nan 0.000 0.450 43 Q N -0.983 118.798 119.800 -0.032 0.000 2.226 43 Q HA -0.191 4.151 4.340 0.002 0.000 0.204 43 Q C 2.393 178.387 176.000 -0.010 0.000 0.975 43 Q CA 1.903 57.696 55.803 -0.018 0.000 0.866 43 Q CB -0.197 28.526 28.738 -0.025 0.000 0.915 43 Q HN 0.621 nan 8.270 nan 0.000 0.440 44 T N -0.887 113.659 114.554 -0.014 0.000 2.978 44 T HA -0.021 4.330 4.350 0.002 0.000 0.262 44 T C 1.649 176.353 174.700 0.006 0.000 1.063 44 T CA 0.576 62.673 62.100 -0.005 0.000 1.140 44 T CB 0.174 69.037 68.868 -0.009 0.000 0.886 44 T HN 0.057 nan 8.240 nan 0.000 0.470 45 V N 1.494 121.413 119.914 0.009 0.000 2.667 45 V HA 0.003 4.124 4.120 0.002 0.000 0.252 45 V C 2.525 178.636 176.094 0.028 0.000 1.065 45 V CA 1.545 63.859 62.300 0.023 0.000 1.083 45 V CB -0.636 31.207 31.823 0.032 0.000 0.692 45 V HN 0.377 nan 8.190 nan 0.000 0.468 46 R N 0.623 121.137 120.500 0.023 0.000 2.075 46 R HA -0.108 4.233 4.340 0.002 0.000 0.226 46 R C 2.453 178.764 176.300 0.019 0.000 1.114 46 R CA 1.564 57.678 56.100 0.025 0.000 0.972 46 R CB -0.262 30.049 30.300 0.019 0.000 0.869 46 R HN 0.572 nan 8.270 nan 0.000 0.437 47 E N 0.092 120.300 120.200 0.013 0.000 2.058 47 E HA -0.212 4.140 4.350 0.002 0.000 0.194 47 E C 1.752 178.360 176.600 0.013 0.000 0.997 47 E CA 1.843 58.249 56.400 0.010 0.000 0.801 47 E CB -1.531 28.172 29.700 0.005 0.000 0.746 47 E HN 0.510 nan 8.360 nan 0.000 0.450 48 T N -0.489 114.074 114.554 0.016 0.000 2.867 48 T HA -0.037 4.315 4.350 0.002 0.000 0.268 48 T C 2.081 176.793 174.700 0.020 0.000 1.057 48 T CA 1.250 63.361 62.100 0.018 0.000 1.136 48 T CB -0.354 68.526 68.868 0.020 0.000 0.874 48 T HN 0.378 nan 8.240 nan 0.000 0.466 49 L N 0.120 121.358 121.223 0.024 0.000 2.044 49 L HA 0.021 4.363 4.340 0.002 0.000 0.205 49 L C 2.856 179.739 176.870 0.022 0.000 1.075 49 L CA 1.587 56.443 54.840 0.026 0.000 0.747 49 L CB -0.509 41.571 42.059 0.035 0.000 0.903 49 L HN 0.366 nan 8.230 nan 0.000 0.435 50 E N 0.029 120.240 120.200 0.020 0.000 2.153 50 E HA -0.191 4.160 4.350 0.002 0.000 0.194 50 E C 1.788 178.396 176.600 0.013 0.000 0.988 50 E CA 0.925 57.335 56.400 0.017 0.000 0.811 50 E CB -0.018 29.691 29.700 0.015 0.000 0.746 50 E HN 0.454 nan 8.360 nan 0.000 0.466 51 N N 0.705 119.412 118.700 0.012 0.000 2.250 51 N HA -0.101 4.640 4.740 0.002 0.000 0.181 51 N C 1.752 177.268 175.510 0.010 0.000 1.017 51 N CA 0.414 53.470 53.050 0.010 0.000 0.866 51 N CB -0.173 38.319 38.487 0.009 0.000 0.985 51 N HN 0.100 nan 8.380 nan 0.000 0.429 52 L N 1.632 122.863 121.223 0.013 0.000 2.131 52 L HA -0.034 4.307 4.340 0.002 0.000 0.210 52 L C 1.891 178.769 176.870 0.012 0.000 1.092 52 L CA 1.674 56.522 54.840 0.013 0.000 0.759 52 L CB -0.349 41.720 42.059 0.016 0.000 0.903 52 L HN 0.017 nan 8.230 nan 0.000 0.435 53 K N -0.616 119.792 120.400 0.013 0.000 2.283 53 K HA -0.154 4.168 4.320 0.002 0.000 0.202 53 K C 1.769 178.375 176.600 0.010 0.000 1.048 53 K CA 1.179 57.473 56.287 0.012 0.000 0.948 53 K CB 0.101 32.610 32.500 0.014 0.000 0.742 53 K HN 0.389 nan 8.250 nan 0.000 0.458 54 K N 0.256 120.661 120.400 0.009 0.000 2.284 54 K HA 0.114 4.435 4.320 0.002 0.000 0.198 54 K C 0.787 177.390 176.600 0.005 0.000 1.048 54 K CA -0.020 56.271 56.287 0.007 0.000 0.987 54 K CB 0.228 32.732 32.500 0.006 0.000 0.800 54 K HN 0.142 nan 8.250 nan 0.000 0.486 55 I N 2.355 122.928 120.570 0.006 0.000 2.578 55 I HA -0.099 4.073 4.170 0.002 0.000 0.286 55 I C 1.131 177.250 176.117 0.004 0.000 1.126 55 I CA 0.286 61.589 61.300 0.004 0.000 1.380 55 I CB 0.644 38.647 38.000 0.005 0.000 1.408 55 I HN 0.253 nan 8.210 nan 0.000 0.532 56 E N 5.532 125.734 120.200 0.003 0.000 2.204 56 E HA -0.133 4.219 4.350 0.002 0.000 0.194 56 E C 0.204 176.806 176.600 0.003 0.000 0.989 56 E CA 0.451 56.852 56.400 0.003 0.000 0.824 56 E CB 0.175 29.877 29.700 0.002 0.000 0.756 56 E HN 0.723 nan 8.360 nan 0.000 0.477 57 E N 1.012 121.214 120.200 0.003 0.000 2.502 57 E HA -0.113 4.239 4.350 0.002 0.000 0.261 57 E C 0.820 177.422 176.600 0.003 0.000 0.974 57 E CA 0.115 56.517 56.400 0.002 0.000 0.936 57 E CB 0.691 30.392 29.700 0.002 0.000 0.926 57 E HN 0.273 nan 8.360 nan 0.000 0.459 58 E N 3.781 123.983 120.200 0.003 0.000 1.969 58 E HA -0.225 4.127 4.350 0.002 0.000 0.222 58 E C -0.088 176.515 176.600 0.005 0.000 0.996 58 E CA 1.332 57.734 56.400 0.004 0.000 0.886 58 E CB -0.049 29.653 29.700 0.003 0.000 0.810 58 E HN 0.278 nan 8.360 nan 0.000 0.545 59 K N 1.824 122.227 120.400 0.005 0.000 2.354 59 K HA 0.321 4.643 4.320 0.002 0.000 0.257 59 K C -2.562 174.042 176.600 0.006 0.000 1.062 59 K CA -1.954 54.336 56.287 0.006 0.000 0.971 59 K CB 1.506 34.010 32.500 0.006 0.000 1.305 59 K HN 0.057 nan 8.250 nan 0.000 0.449 60 P HA -0.059 nan 4.420 nan 0.000 0.264 60 P C -0.678 176.626 177.300 0.006 0.000 1.193 60 P CA 0.154 63.257 63.100 0.005 0.000 0.763 60 P CB 0.548 32.252 31.700 0.007 0.000 0.810 61 E N 3.144 123.346 120.200 0.004 0.000 2.313 61 E HA 0.385 4.737 4.350 0.002 0.000 0.276 61 E C 0.274 176.877 176.600 0.004 0.000 1.031 61 E CA -0.364 56.038 56.400 0.004 0.000 0.857 61 E CB 0.585 30.285 29.700 -0.000 0.000 1.040 61 E HN 0.418 nan 8.360 nan 0.000 0.408 62 I N -1.505 119.072 120.570 0.011 0.000 3.074 62 I HA 0.440 4.611 4.170 0.002 0.000 0.310 62 I C -1.356 174.777 176.117 0.026 0.000 1.153 62 I CA -1.461 59.849 61.300 0.016 0.000 0.993 62 I CB 1.253 39.269 38.000 0.027 0.000 1.237 62 I HN 0.186 nan 8.210 nan 0.000 0.443 63 L N 3.668 124.911 121.223 0.034 0.000 2.280 63 L HA 0.498 4.839 4.340 0.002 0.000 0.287 63 L C -0.204 176.780 176.870 0.189 0.000 1.023 63 L CA -0.481 54.413 54.840 0.090 0.000 0.819 63 L CB 1.440 43.487 42.059 -0.020 0.000 1.212 63 L HN 0.521 nan 8.230 nan 0.000 0.420 64 V N 6.725 126.748 119.914 0.180 0.000 2.385 64 V HA 0.561 4.683 4.120 0.002 0.000 0.269 64 V C -2.269 173.905 176.094 0.135 0.000 1.043 64 V CA -1.811 60.574 62.300 0.140 0.000 0.906 64 V CB 1.283 33.148 31.823 0.070 0.000 0.995 64 V HN 0.608 nan 8.190 nan 0.000 0.467 65 P HA 0.291 nan 4.420 nan 0.000 0.271 65 P C 0.425 177.606 177.300 -0.198 0.000 1.233 65 P CA 0.102 63.069 63.100 -0.221 0.000 0.764 65 P CB 0.515 32.145 31.700 -0.117 0.000 0.825 66 I N 0.244 120.649 120.570 -0.275 0.000 4.154 66 I HA 0.579 4.751 4.170 0.002 0.000 0.334 66 I C 0.700 176.719 176.117 -0.163 0.000 1.371 66 I CA -0.210 60.995 61.300 -0.158 0.000 1.110 66 I CB 0.382 38.318 38.000 -0.106 0.000 1.085 66 I HN 0.456 nan 8.210 nan 0.000 0.398 67 G N 1.539 110.199 108.800 -0.234 0.000 2.470 67 G HA2 0.306 4.268 3.960 0.002 0.000 0.145 67 G HA3 0.306 4.268 3.960 0.002 0.000 0.145 67 G C -0.957 173.825 174.900 -0.197 0.000 1.223 67 G CA -0.286 44.712 45.100 -0.171 0.000 1.058 67 G HN 0.409 nan 8.290 nan 0.000 0.469 68 A N 0.645 123.388 122.820 -0.128 0.000 2.785 68 A HA 0.567 4.888 4.320 0.002 0.000 0.294 68 A C 1.765 179.293 177.584 -0.093 0.000 1.597 68 A CA 1.572 53.554 52.037 -0.091 0.000 1.283 68 A CB -1.275 17.695 19.000 -0.051 0.000 1.088 68 A HN 2.778 nan 8.150 nan 0.000 0.568 69 G N 1.944 110.674 108.800 -0.115 0.000 2.180 69 G HA2 -0.239 3.722 3.960 0.002 0.000 0.263 69 G HA3 -0.239 3.722 3.960 0.002 0.000 0.263 69 G C 0.347 175.213 174.900 -0.056 0.000 0.989 69 G CA 0.606 45.703 45.100 -0.006 0.000 0.692 69 G HN 1.090 nan 8.290 nan 0.000 0.526 70 S N -0.532 114.958 115.700 -0.351 0.000 2.475 70 S HA 0.856 5.328 4.470 0.002 0.000 0.298 70 S C -0.546 173.686 174.600 -0.614 0.000 1.119 70 S CA -0.443 57.604 58.200 -0.256 0.000 1.085 70 S CB 1.503 64.612 63.200 -0.153 0.000 1.028 70 S HN 0.348 nan 8.310 nan 0.000 0.489 71 F N 0.866 120.816 119.950 0.000 0.000 2.613 71 F HA 0.599 5.127 4.527 0.002 0.000 0.310 71 F C -0.409 175.391 175.800 0.000 0.000 1.085 71 F CA -1.008 56.992 58.000 0.000 0.000 0.945 71 F CB 1.261 40.261 39.000 0.000 0.000 1.298 71 F HN 0.241 nan 8.300 nan 0.000 0.455 72 L N 1.177 122.511 121.223 0.184 0.000 2.323 72 L HA 0.560 4.902 4.340 0.002 0.000 0.265 72 L C -0.725 176.205 176.870 0.100 0.000 1.012 72 L CA -1.145 53.759 54.840 0.107 0.000 0.820 72 L CB 2.383 44.476 42.059 0.057 0.000 1.334 72 L HN 0.509 nan 8.230 nan 0.000 0.427 73 K N 0.247 120.685 120.400 0.063 0.000 2.211 73 K HA 0.627 4.948 4.320 0.002 0.000 0.275 73 K C -0.276 176.345 176.600 0.035 0.000 1.024 73 K CA -0.129 56.185 56.287 0.044 0.000 0.887 73 K CB 1.542 34.060 32.500 0.029 0.000 1.084 73 K HN 0.783 nan 8.250 nan 0.000 0.463 74 G N 0.828 109.647 108.800 0.032 0.000 2.827 74 G HA2 0.605 4.566 3.960 0.002 0.000 0.296 74 G HA3 0.605 4.566 3.960 0.002 0.000 0.296 74 G C -1.787 173.125 174.900 0.020 0.000 1.362 74 G CA -0.509 44.606 45.100 0.026 0.000 0.809 74 G HN 0.485 nan 8.290 nan 0.000 0.522 75 V N 0.156 120.080 119.914 0.017 0.000 2.851 75 V HA 0.621 4.742 4.120 0.002 0.000 0.307 75 V C -0.715 175.388 176.094 0.014 0.000 1.129 75 V CA -1.064 61.244 62.300 0.014 0.000 0.932 75 V CB 1.650 33.480 31.823 0.010 0.000 1.024 75 V HN 1.041 nan 8.190 nan 0.000 0.426 76 I N 6.113 126.692 120.570 0.014 0.000 2.363 76 I HA 0.420 4.592 4.170 0.002 0.000 0.292 76 I C 1.005 177.129 176.117 0.011 0.000 1.075 76 I CA 0.094 61.402 61.300 0.014 0.000 1.333 76 I CB 1.439 39.448 38.000 0.015 0.000 1.415 76 I HN 0.646 nan 8.210 nan 0.000 0.502 77 V N 1.755 121.676 119.914 0.010 0.000 2.649 77 V HA 0.079 4.200 4.120 0.002 0.000 0.248 77 V C 0.713 176.812 176.094 0.008 0.000 1.054 77 V CA 1.116 63.421 62.300 0.009 0.000 1.073 77 V CB -0.452 31.376 31.823 0.008 0.000 0.699 77 V HN 0.848 nan 8.190 nan 0.000 0.463 78 D N 0.765 121.170 120.400 0.009 0.000 2.460 78 D HA 0.210 4.851 4.640 0.002 0.000 0.268 78 D C 1.151 177.457 176.300 0.010 0.000 1.153 78 D CA -0.204 53.801 54.000 0.008 0.000 0.929 78 D CB 0.955 41.760 40.800 0.008 0.000 1.015 78 D HN 0.483 nan 8.370 nan 0.000 0.502 79 K N 1.886 122.292 120.400 0.010 0.000 2.442 79 K HA -0.062 4.259 4.320 0.002 0.000 0.198 79 K C 0.470 177.077 176.600 0.012 0.000 1.042 79 K CA 0.809 57.103 56.287 0.011 0.000 0.958 79 K CB 0.224 32.730 32.500 0.010 0.000 0.766 79 K HN 0.081 nan 8.250 nan 0.000 0.474 80 N N 0.408 119.115 118.700 0.010 0.000 2.373 80 N HA 0.018 4.759 4.740 0.002 0.000 0.181 80 N C -0.571 174.945 175.510 0.012 0.000 1.082 80 N CA 0.329 53.385 53.050 0.010 0.000 0.885 80 N CB 0.196 38.688 38.487 0.008 0.000 0.977 80 N HN 0.248 nan 8.380 nan 0.000 0.462 81 N N -0.517 118.190 118.700 0.011 0.000 2.405 81 N HA 0.706 5.448 4.740 0.002 0.000 0.285 81 N C -1.399 174.119 175.510 0.014 0.000 1.262 81 N CA -0.686 52.371 53.050 0.011 0.000 0.773 81 N CB 2.218 40.709 38.487 0.006 0.000 1.490 81 N HN -0.059 nan 8.380 nan 0.000 0.486 82 A N 0.399 123.228 122.820 0.015 0.000 2.488 82 A HA 0.620 4.941 4.320 0.002 0.000 0.298 82 A C -1.453 176.139 177.584 0.013 0.000 1.044 82 A CA -0.495 51.554 52.037 0.020 0.000 0.693 82 A CB 0.450 19.469 19.000 0.032 0.000 1.272 82 A HN 0.559 nan 8.150 nan 0.000 0.402 83 I N 2.262 122.841 120.570 0.014 0.000 2.363 83 I HA 0.309 4.480 4.170 0.002 0.000 0.292 83 I C -0.148 175.980 176.117 0.019 0.000 1.075 83 I CA 0.328 61.633 61.300 0.007 0.000 1.333 83 I CB 1.068 39.074 38.000 0.009 0.000 1.415 83 I HN 0.327 nan 8.210 nan 0.000 0.502 84 V N 4.922 124.836 119.914 0.001 0.000 2.483 84 V HA 0.358 4.479 4.120 0.002 0.000 0.295 84 V C 0.417 176.513 176.094 0.004 0.000 1.035 84 V CA -0.863 61.459 62.300 0.036 0.000 0.896 84 V CB 1.680 33.543 31.823 0.066 0.000 0.986 84 V HN 0.708 nan 8.190 nan 0.000 0.447 85 S N 2.446 118.199 115.700 0.088 0.000 2.488 85 S HA 0.338 4.810 4.470 0.002 0.000 0.278 85 S C 0.832 175.495 174.600 0.105 0.000 1.259 85 S CA 0.199 58.452 58.200 0.089 0.000 1.061 85 S CB 0.731 63.998 63.200 0.110 0.000 0.910 85 S HN 0.911 nan 8.310 nan 0.000 0.491 86 V N 3.752 123.685 119.914 0.031 0.000 3.406 86 V HA 0.497 4.618 4.120 0.002 0.000 0.263 86 V C 1.205 177.375 176.094 0.127 0.000 1.172 86 V CA 0.875 63.184 62.300 0.015 0.000 1.140 86 V CB -1.496 30.286 31.823 -0.069 0.000 0.784 86 V HN 1.329 nan 8.190 nan 0.000 0.467 87 G N -1.643 107.238 108.800 0.135 0.000 2.629 87 G HA2 0.268 4.230 3.960 0.002 0.000 0.686 87 G HA3 0.268 4.230 3.960 0.002 0.000 0.686 87 G C 0.285 175.271 174.900 0.144 0.000 1.232 87 G CA 0.157 45.331 45.100 0.125 0.000 0.803 87 G HN 1.786 nan 8.290 nan 0.000 0.638 88 S N -1.184 114.580 115.700 0.107 0.000 3.635 88 S HA 0.196 4.667 4.470 0.002 0.000 0.328 88 S C 2.513 177.161 174.600 0.080 0.000 1.135 88 S CA 2.190 60.458 58.200 0.113 0.000 0.942 88 S CB -1.318 61.975 63.200 0.155 0.000 0.930 88 S HN 3.143 nan 8.310 nan 0.000 0.512 89 G N -1.244 107.539 108.800 -0.029 0.000 2.141 89 G HA2 -0.257 3.705 3.960 0.002 0.000 0.231 89 G HA3 -0.257 3.705 3.960 0.002 0.000 0.231 89 G C -0.299 174.327 174.900 -0.457 0.000 0.984 89 G CA 0.284 45.236 45.100 -0.247 0.000 0.660 89 G HN 0.918 nan 8.290 nan 0.000 0.525 90 Y N -0.148 120.151 120.300 -0.001 0.000 2.512 90 Y HA 0.734 5.285 4.550 0.002 0.000 0.348 90 Y C 0.248 176.136 175.900 -0.021 0.000 0.990 90 Y CA -0.373 57.719 58.100 -0.013 0.000 1.033 90 Y CB 2.468 40.916 38.460 -0.020 0.000 1.259 90 Y HN 0.723 nan 8.280 nan 0.000 0.461 91 A N 1.604 124.503 122.820 0.131 0.000 2.455 91 A HA 0.774 5.095 4.320 0.002 0.000 0.300 91 A C -1.452 176.139 177.584 0.012 0.000 1.040 91 A CA -0.752 51.311 52.037 0.043 0.000 0.697 91 A CB 1.002 20.019 19.000 0.029 0.000 1.265 91 A HN 0.884 nan 8.150 nan 0.000 0.407 92 V N -0.096 119.784 119.914 -0.057 0.000 2.547 92 V HA 0.709 4.831 4.120 0.002 0.000 0.299 92 V C 0.013 176.069 176.094 -0.064 0.000 1.040 92 V CA -0.666 61.592 62.300 -0.069 0.000 0.913 92 V CB 1.516 33.264 31.823 -0.125 0.000 0.992 92 V HN 0.988 nan 8.190 nan 0.000 0.449 93 E N 4.353 124.530 120.200 -0.038 0.000 2.316 93 E HA 0.399 4.751 4.350 0.002 0.000 0.275 93 E C -0.672 175.908 176.600 -0.033 0.000 1.029 93 E CA -0.603 55.781 56.400 -0.026 0.000 0.871 93 E CB 0.663 30.356 29.700 -0.012 0.000 1.022 93 E HN 0.725 nan 8.360 nan 0.000 0.418 94 R N 1.887 122.373 120.500 -0.024 0.000 2.867 94 R HA 0.270 4.611 4.340 0.002 0.000 0.268 94 R C -0.407 175.893 176.300 -0.000 0.000 1.014 94 R CA -0.775 55.314 56.100 -0.019 0.000 0.946 94 R CB 1.639 31.926 30.300 -0.022 0.000 1.208 94 R HN 0.752 nan 8.270 nan 0.000 0.477 95 S N 0.446 116.149 115.700 0.005 0.000 2.584 95 S HA 0.107 4.578 4.470 0.002 0.000 0.270 95 S C 1.765 176.377 174.600 0.021 0.000 1.346 95 S CA -0.660 57.547 58.200 0.011 0.000 1.018 95 S CB 0.460 63.667 63.200 0.011 0.000 0.899 95 S HN 0.496 nan 8.310 nan 0.000 0.542 96 I N 1.363 121.946 120.570 0.022 0.000 2.185 96 I HA -0.222 3.949 4.170 0.002 0.000 0.246 96 I C 1.944 178.082 176.117 0.035 0.000 1.088 96 I CA 1.784 63.101 61.300 0.028 0.000 1.347 96 I CB -1.393 36.621 38.000 0.023 0.000 1.041 96 I HN 0.719 nan 8.210 nan 0.000 0.415 97 D N 0.610 121.028 120.400 0.030 0.000 2.097 97 D HA -0.167 4.474 4.640 0.002 0.000 0.197 97 D C 2.049 178.377 176.300 0.047 0.000 0.984 97 D CA 1.145 55.166 54.000 0.034 0.000 0.826 97 D CB -0.259 40.557 40.800 0.026 0.000 0.973 97 D HN 0.469 nan 8.370 nan 0.000 0.460 98 E N 1.035 121.260 120.200 0.043 0.000 2.118 98 E HA -0.149 4.202 4.350 0.002 0.000 0.195 98 E C 2.105 178.759 176.600 0.091 0.000 0.992 98 E CA 1.068 57.500 56.400 0.054 0.000 0.804 98 E CB -0.053 29.663 29.700 0.027 0.000 0.741 98 E HN 0.197 nan 8.360 nan 0.000 0.458 99 A N 1.243 124.111 122.820 0.080 0.000 1.855 99 A HA -0.159 4.162 4.320 0.002 0.000 0.215 99 A C 2.211 179.885 177.584 0.150 0.000 1.191 99 A CA 1.070 53.178 52.037 0.119 0.000 0.613 99 A CB -0.598 18.450 19.000 0.079 0.000 0.829 99 A HN 0.129 nan 8.150 nan 0.000 0.442 100 I N -0.580 120.047 120.570 0.095 0.000 2.208 100 I HA -0.245 3.926 4.170 0.002 0.000 0.245 100 I C 2.844 179.007 176.117 0.076 0.000 1.097 100 I CA 1.565 62.910 61.300 0.075 0.000 1.363 100 I CB -0.243 37.786 38.000 0.049 0.000 1.051 100 I HN 0.404 nan 8.210 nan 0.000 0.413 101 S N 0.505 116.257 115.700 0.088 0.000 2.368 101 S HA -0.239 4.232 4.470 0.002 0.000 0.225 101 S C 2.039 176.703 174.600 0.107 0.000 1.030 101 S CA 1.458 59.707 58.200 0.081 0.000 0.999 101 S CB -0.416 62.833 63.200 0.080 0.000 0.844 101 S HN 0.479 nan 8.310 nan 0.000 0.459 102 F N 1.589 121.548 119.950 0.016 0.000 2.186 102 F HA 0.069 4.597 4.527 0.002 0.000 0.299 102 F C 1.796 177.611 175.800 0.025 0.000 1.090 102 F CA 1.184 59.194 58.000 0.017 0.000 1.307 102 F CB -0.153 38.857 39.000 0.017 0.000 1.019 102 F HN 0.175 nan 8.300 nan 0.000 0.489 103 L N 0.097 121.312 121.223 -0.013 0.000 2.093 103 L HA -0.186 4.156 4.340 0.002 0.000 0.208 103 L C 2.239 179.045 176.870 -0.106 0.000 1.085 103 L CA 1.558 56.346 54.840 -0.088 0.000 0.755 103 L CB -0.648 41.435 42.059 0.040 0.000 0.904 103 L HN 0.172 nan 8.230 nan 0.000 0.435 104 E N -0.116 120.051 120.200 -0.056 0.000 2.204 104 E HA -0.186 4.166 4.350 0.002 0.000 0.194 104 E C 2.061 178.616 176.600 -0.074 0.000 0.989 104 E CA 0.765 57.140 56.400 -0.041 0.000 0.824 104 E CB 0.161 29.855 29.700 -0.011 0.000 0.756 104 E HN 0.408 nan 8.360 nan 0.000 0.477 105 K N 0.197 120.515 120.400 -0.136 0.000 2.167 105 K HA 0.029 4.350 4.320 0.002 0.000 0.203 105 K C 2.068 178.535 176.600 -0.221 0.000 1.052 105 K CA 0.444 56.637 56.287 -0.157 0.000 0.956 105 K CB 0.138 32.551 32.500 -0.144 0.000 0.735 105 K HN -0.046 nan 8.250 nan 0.000 0.451 106 R N 0.460 120.757 120.500 -0.337 0.000 2.193 106 R HA 0.000 4.342 4.340 0.002 0.000 0.213 106 R C 1.963 178.228 176.300 -0.060 0.000 1.055 106 R CA 0.453 56.385 56.100 -0.279 0.000 0.995 106 R CB -0.079 30.007 30.300 -0.356 0.000 0.893 106 R HN 0.084 nan 8.270 nan 0.000 0.459 107 L N 1.152 122.367 121.223 -0.013 0.000 2.291 107 L HA -0.063 4.278 4.340 0.002 0.000 0.214 107 L C 1.417 178.323 176.870 0.061 0.000 1.120 107 L CA 1.730 56.619 54.840 0.082 0.000 0.799 107 L CB 0.005 42.079 42.059 0.025 0.000 0.925 107 L HN -0.078 nan 8.230 nan 0.000 0.446 108 K N -1.114 119.282 120.400 -0.006 0.000 2.323 108 K HA 0.036 4.357 4.320 0.002 0.000 0.197 108 K C 1.757 178.338 176.600 -0.033 0.000 1.043 108 K CA 0.484 56.763 56.287 -0.013 0.000 0.997 108 K CB 0.165 32.647 32.500 -0.029 0.000 0.807 108 K HN 0.328 nan 8.250 nan 0.000 0.497 109 E N 0.086 120.232 120.200 -0.090 0.000 2.106 109 E HA -0.170 4.182 4.350 0.002 0.000 0.192 109 E C 1.455 177.957 176.600 -0.164 0.000 0.984 109 E CA 1.203 57.505 56.400 -0.162 0.000 0.806 109 E CB -0.054 29.481 29.700 -0.274 0.000 0.750 109 E HN 0.374 nan 8.360 nan 0.000 0.458 110 Y N 0.974 121.247 120.300 -0.045 0.000 2.263 110 Y HA -0.167 4.384 4.550 0.002 0.000 0.292 110 Y C 2.301 178.185 175.900 -0.027 0.000 1.130 110 Y CA 0.760 58.840 58.100 -0.034 0.000 1.179 110 Y CB 0.141 38.580 38.460 -0.035 0.000 0.998 110 Y HN 0.004 nan 8.280 nan 0.000 0.532 111 D N 0.333 120.806 120.400 0.121 0.000 2.218 111 D HA -0.159 4.482 4.640 0.002 0.000 0.204 111 D C 1.487 177.808 176.300 0.035 0.000 0.976 111 D CA 1.279 55.316 54.000 0.063 0.000 0.853 111 D CB 0.082 40.903 40.800 0.036 0.000 0.939 111 D HN 0.501 nan 8.370 nan 0.000 0.481 112 E N -0.535 119.676 120.200 0.018 0.000 2.216 112 E HA 0.095 4.446 4.350 0.002 0.000 0.192 112 E C 2.003 178.606 176.600 0.005 0.000 0.973 112 E CA 0.405 56.806 56.400 0.002 0.000 0.851 112 E CB 0.161 29.851 29.700 -0.016 0.000 0.804 112 E HN 0.158 nan 8.360 nan 0.000 0.477 113 A N 1.360 124.186 122.820 0.010 0.000 1.969 113 A HA -0.135 4.187 4.320 0.002 0.000 0.218 113 A C 2.120 179.726 177.584 0.036 0.000 1.169 113 A CA 0.858 52.906 52.037 0.018 0.000 0.635 113 A CB -0.506 18.508 19.000 0.023 0.000 0.810 113 A HN 0.116 nan 8.150 nan 0.000 0.445 114 I N -0.444 120.156 120.570 0.051 0.000 2.179 114 I HA -0.287 3.884 4.170 0.002 0.000 0.242 114 I C 2.425 178.555 176.117 0.021 0.000 1.088 114 I CA 1.635 62.959 61.300 0.039 0.000 1.357 114 I CB -0.319 37.705 38.000 0.040 0.000 1.051 114 I HN 0.293 nan 8.210 nan 0.000 0.409 115 K N 0.996 121.405 120.400 0.016 0.000 2.009 115 K HA -0.251 4.070 4.320 0.002 0.000 0.210 115 K C 2.169 178.772 176.600 0.005 0.000 1.049 115 K CA 1.561 57.853 56.287 0.008 0.000 0.929 115 K CB -0.296 32.207 32.500 0.005 0.000 0.714 115 K HN 0.234 nan 8.250 nan 0.000 0.440 116 K N 0.905 121.308 120.400 0.005 0.000 2.020 116 K HA -0.175 4.146 4.320 0.002 0.000 0.212 116 K C 1.835 178.437 176.600 0.002 0.000 1.050 116 K CA 2.147 58.435 56.287 0.001 0.000 0.929 116 K CB -0.258 32.242 32.500 -0.000 0.000 0.714 116 K HN 0.059 nan 8.250 nan 0.000 0.443 117 T N 0.842 115.400 114.554 0.006 0.000 2.962 117 T HA -0.112 4.239 4.350 0.002 0.000 0.270 117 T C 1.748 176.449 174.700 0.002 0.000 1.088 117 T CA 1.139 63.242 62.100 0.005 0.000 1.127 117 T CB -0.016 68.859 68.868 0.011 0.000 0.883 117 T HN 0.400 nan 8.240 nan 0.000 0.493 118 Q N -0.020 119.782 119.800 0.003 0.000 2.389 118 Q HA 0.085 4.426 4.340 0.002 0.000 0.204 118 Q C 2.299 178.298 176.000 -0.001 0.000 0.944 118 Q CA 0.674 56.477 55.803 0.001 0.000 0.908 118 Q CB -0.005 28.735 28.738 0.003 0.000 1.002 118 Q HN 0.564 nan 8.270 nan 0.000 0.493 119 G N -0.629 108.171 108.800 -0.001 0.000 2.595 119 G HA2 0.028 3.989 3.960 0.002 0.000 0.213 119 G HA3 0.028 3.989 3.960 0.002 0.000 0.213 119 G C 1.230 176.127 174.900 -0.005 0.000 1.141 119 G CA 0.530 45.629 45.100 -0.003 0.000 0.806 119 G HN 0.352 nan 8.290 nan 0.000 0.530 120 A N 0.487 123.304 122.820 -0.005 0.000 1.970 120 A HA 0.252 4.574 4.320 0.002 0.000 0.216 120 A C 2.139 179.716 177.584 -0.012 0.000 1.170 120 A CA 0.968 53.000 52.037 -0.008 0.000 0.645 120 A CB -0.223 18.773 19.000 -0.007 0.000 0.816 120 A HN 0.371 nan 8.150 nan 0.000 0.447 121 L N -0.680 120.537 121.223 -0.011 0.000 2.376 121 L HA 0.126 4.467 4.340 0.002 0.000 0.219 121 L C 2.348 179.209 176.870 -0.014 0.000 1.133 121 L CA 1.490 56.321 54.840 -0.015 0.000 0.816 121 L CB -0.462 41.589 42.059 -0.012 0.000 0.933 121 L HN 0.317 nan 8.230 nan 0.000 0.449 122 A N -0.933 121.881 122.820 -0.010 0.000 1.855 122 A HA -0.145 4.176 4.320 0.002 0.000 0.213 122 A C 2.284 179.863 177.584 -0.008 0.000 1.195 122 A CA 1.193 53.225 52.037 -0.007 0.000 0.610 122 A CB -0.625 18.373 19.000 -0.004 0.000 0.837 122 A HN 0.478 nan 8.150 nan 0.000 0.444 123 E N -0.115 120.080 120.200 -0.008 0.000 2.268 123 E HA -0.097 4.255 4.350 0.002 0.000 0.195 123 E C 1.749 178.341 176.600 -0.013 0.000 0.995 123 E CA 0.556 56.951 56.400 -0.008 0.000 0.836 123 E CB -0.113 29.582 29.700 -0.007 0.000 0.763 123 E HN 0.621 nan 8.360 nan 0.000 0.491 124 L N 0.265 121.476 121.223 -0.020 0.000 2.179 124 L HA -0.063 4.278 4.340 0.002 0.000 0.208 124 L C 1.930 178.777 176.870 -0.039 0.000 1.096 124 L CA 0.841 55.661 54.840 -0.033 0.000 0.779 124 L CB -0.150 41.885 42.059 -0.041 0.000 0.922 124 L HN 0.093 nan 8.230 nan 0.000 0.443 125 E N -0.112 120.072 120.200 -0.028 0.000 2.482 125 E HA -0.169 4.182 4.350 0.002 0.000 0.196 125 E C 1.860 178.458 176.600 -0.004 0.000 1.047 125 E CA 0.283 56.671 56.400 -0.020 0.000 0.869 125 E CB 0.277 29.969 29.700 -0.012 0.000 0.836 125 E HN 0.320 nan 8.360 nan 0.000 0.520 126 K N 1.002 121.400 120.400 -0.004 0.000 2.202 126 K HA 0.015 4.336 4.320 0.002 0.000 0.201 126 K C 1.802 178.407 176.600 0.009 0.000 1.051 126 K CA 0.321 56.610 56.287 0.005 0.000 0.977 126 K CB 0.278 32.779 32.500 0.002 0.000 0.792 126 K HN -0.083 nan 8.250 nan 0.000 0.469 127 R N 0.854 121.355 120.500 0.001 0.000 2.236 127 R HA 0.039 4.380 4.340 0.002 0.000 0.208 127 R C 2.216 178.526 176.300 0.017 0.000 1.036 127 R CA 1.040 57.143 56.100 0.005 0.000 1.001 127 R CB -0.173 30.123 30.300 -0.006 0.000 0.896 127 R HN 0.414 nan 8.270 nan 0.000 0.464 128 I N -4.033 116.542 120.570 0.009 0.000 2.703 128 I HA 0.209 4.381 4.170 0.002 0.000 0.259 128 I C 2.026 178.219 176.117 0.127 0.000 1.151 128 I CA 1.067 62.396 61.300 0.049 0.000 1.470 128 I CB -0.433 37.527 38.000 -0.066 0.000 1.112 128 I HN -0.059 nan 8.210 nan 0.000 0.437 129 G N 1.142 109.987 108.800 0.074 0.000 2.422 129 G HA2 -0.138 3.823 3.960 0.002 0.000 0.218 129 G HA3 -0.138 3.823 3.960 0.002 0.000 0.218 129 G C 1.471 176.404 174.900 0.056 0.000 1.140 129 G CA 0.607 45.747 45.100 0.067 0.000 0.775 129 G HN 0.542 nan 8.290 nan 0.000 0.545 130 E N -0.498 119.731 120.200 0.048 0.000 2.442 130 E HA 0.137 4.488 4.350 0.002 0.000 0.195 130 E C 2.235 178.862 176.600 0.045 0.000 1.030 130 E CA -0.212 56.210 56.400 0.037 0.000 0.869 130 E CB 0.552 30.267 29.700 0.026 0.000 0.857 130 E HN 0.300 nan 8.360 nan 0.000 0.505 131 V N 0.606 120.563 119.914 0.072 0.000 2.685 131 V HA 0.002 4.124 4.120 0.002 0.000 0.244 131 V C 1.987 178.128 176.094 0.077 0.000 1.054 131 V CA 1.447 63.798 62.300 0.085 0.000 1.076 131 V CB 0.278 32.176 31.823 0.125 0.000 0.725 131 V HN 0.250 nan 8.190 nan 0.000 0.467 132 A N 0.061 122.938 122.820 0.094 0.000 2.206 132 A HA -0.089 4.232 4.320 0.002 0.000 0.211 132 A C 2.258 179.843 177.584 0.003 0.000 1.158 132 A CA 1.270 53.316 52.037 0.014 0.000 0.761 132 A CB -0.397 18.612 19.000 0.015 0.000 0.801 132 A HN 0.515 nan 8.150 nan 0.000 0.473 133 R N -0.403 120.109 120.500 0.021 0.000 2.146 133 R HA 0.118 4.460 4.340 0.002 0.000 0.206 133 R C 1.560 177.864 176.300 0.007 0.000 1.049 133 R CA 0.839 56.945 56.100 0.011 0.000 1.029 133 R CB -0.199 30.111 30.300 0.017 0.000 0.949 133 R HN 0.331 nan 8.270 nan 0.000 0.471 134 K N 0.124 120.532 120.400 0.013 0.000 2.217 134 K HA 0.058 4.380 4.320 0.002 0.000 0.202 134 K C 1.788 178.390 176.600 0.003 0.000 1.051 134 K CA 1.097 57.390 56.287 0.010 0.000 0.952 134 K CB 0.227 32.736 32.500 0.016 0.000 0.736 134 K HN 0.225 nan 8.250 nan 0.000 0.453 135 A N 0.814 123.632 122.820 -0.002 0.000 1.997 135 A HA -0.062 4.260 4.320 0.002 0.000 0.212 135 A C 2.217 179.786 177.584 -0.024 0.000 1.178 135 A CA 1.077 53.106 52.037 -0.014 0.000 0.698 135 A CB -0.503 18.483 19.000 -0.024 0.000 0.842 135 A HN 0.318 nan 8.150 nan 0.000 0.458 136 Q N -1.078 118.706 119.800 -0.027 0.000 2.291 136 Q HA 0.034 4.375 4.340 0.002 0.000 0.205 136 Q C 1.755 177.742 176.000 -0.020 0.000 0.970 136 Q CA 2.111 57.897 55.803 -0.029 0.000 0.876 136 Q CB -1.266 27.454 28.738 -0.030 0.000 0.935 136 Q HN 0.942 nan 8.270 nan 0.000 0.455 137 E N -0.455 119.738 120.200 -0.013 0.000 2.318 137 E HA 0.394 4.746 4.350 0.002 0.000 0.193 137 E C 2.206 178.802 176.600 -0.006 0.000 0.998 137 E CA 1.005 57.400 56.400 -0.008 0.000 0.859 137 E CB -0.712 28.985 29.700 -0.004 0.000 0.812 137 E HN 1.045 nan 8.360 nan 0.000 0.492 138 V N -0.173 119.737 119.914 -0.007 0.000 2.871 138 V HA 0.153 4.274 4.120 0.002 0.000 0.256 138 V C 2.497 178.587 176.094 -0.006 0.000 1.082 138 V CA 2.417 64.714 62.300 -0.004 0.000 1.105 138 V CB -0.839 30.982 31.823 -0.003 0.000 0.713 138 V HN 0.577 nan 8.190 nan 0.000 0.473 139 Q N -0.919 118.873 119.800 -0.012 0.000 2.269 139 Q HA 0.047 4.388 4.340 0.002 0.000 0.201 139 Q C 2.056 178.048 176.000 -0.012 0.000 0.946 139 Q CA 2.084 57.879 55.803 -0.014 0.000 0.877 139 Q CB -0.807 27.917 28.738 -0.023 0.000 0.963 139 Q HN 0.997 nan 8.270 nan 0.000 0.472 140 Q N 0.179 119.971 119.800 -0.014 0.000 2.049 140 Q HA 0.047 4.388 4.340 0.002 0.000 0.198 140 Q C 2.433 178.430 176.000 -0.005 0.000 0.971 140 Q CA 2.337 58.131 55.803 -0.015 0.000 0.833 140 Q CB -1.102 27.625 28.738 -0.018 0.000 0.896 140 Q HN 0.921 nan 8.270 nan 0.000 0.434 141 K N -0.007 120.393 120.400 0.001 0.000 2.555 141 K HA 0.235 4.556 4.320 0.002 0.000 0.193 141 K C 2.125 178.734 176.600 0.016 0.000 1.032 141 K CA 1.530 57.823 56.287 0.010 0.000 1.004 141 K CB -1.004 31.501 32.500 0.009 0.000 0.804 141 K HN 0.838 nan 8.250 nan 0.000 0.496 142 Q N -0.927 118.880 119.800 0.012 0.000 2.339 142 Q HA 0.360 4.702 4.340 0.002 0.000 0.205 142 Q C 2.434 178.450 176.000 0.026 0.000 0.925 142 Q CA 1.326 57.138 55.803 0.016 0.000 0.898 142 Q CB -0.523 28.220 28.738 0.008 0.000 1.013 142 Q HN 0.848 nan 8.270 nan 0.000 0.504 143 S N -0.810 114.904 115.700 0.023 0.000 2.593 143 S HA 0.312 4.783 4.470 0.002 0.000 0.217 143 S C 1.842 176.488 174.600 0.077 0.000 0.966 143 S CA 0.840 59.062 58.200 0.036 0.000 0.914 143 S CB 0.041 63.242 63.200 0.002 0.000 0.776 143 S HN 0.366 nan 8.310 nan 0.000 0.523 144 M N -0.028 119.617 119.600 0.076 0.000 2.653 144 M HA 0.184 4.665 4.480 0.002 0.000 0.259 144 M C 2.484 178.857 176.300 0.121 0.000 1.244 144 M CA 1.450 56.826 55.300 0.126 0.000 1.163 144 M CB -1.535 31.113 32.600 0.080 0.000 1.309 144 M HN 0.402 nan 8.290 nan 0.000 0.509 145 T N -0.764 113.832 114.554 0.071 0.000 2.929 145 T HA -0.093 4.259 4.350 0.002 0.000 0.271 145 T C 2.156 176.885 174.700 0.048 0.000 1.085 145 T CA 2.166 64.295 62.100 0.049 0.000 1.125 145 T CB -0.277 68.610 68.868 0.031 0.000 0.874 145 T HN 0.321 nan 8.240 nan 0.000 0.494 146 S N -0.939 114.804 115.700 0.071 0.000 2.427 146 S HA 0.254 4.725 4.470 0.002 0.000 0.224 146 S C 0.581 175.234 174.600 0.089 0.000 1.047 146 S CA -0.380 57.860 58.200 0.066 0.000 0.953 146 S CB -0.337 62.905 63.200 0.069 0.000 0.824 146 S HN 0.490 nan 8.310 nan 0.000 0.502 147 F N 2.976 122.925 119.950 -0.003 0.000 2.496 147 F HA 0.479 5.008 4.527 0.002 0.000 0.344 147 F C 0.054 175.853 175.800 -0.003 0.000 1.155 147 F CA 0.801 58.799 58.000 -0.003 0.000 1.302 147 F CB 0.283 39.281 39.000 -0.003 0.000 1.159 147 F HN 0.277 nan 8.300 nan 0.000 0.595 148 K N 4.335 123.959 120.400 -1.293 0.000 2.570 148 K HA 0.588 4.909 4.320 0.002 0.000 0.256 148 K C -1.631 174.328 176.600 -1.068 0.000 0.939 148 K CA -0.335 55.367 56.287 -0.976 0.000 0.833 148 K CB 0.273 32.535 32.500 -0.396 0.000 1.318 148 K HN 0.733 nan 8.250 nan 0.000 0.433 149 V N 3.458 122.958 119.914 -0.691 0.000 2.599 149 V HA 0.168 4.289 4.120 0.002 0.000 0.300 149 V C 0.882 176.854 176.094 -0.204 0.000 1.034 149 V CA -0.206 61.912 62.300 -0.304 0.000 1.115 149 V CB 0.094 31.859 31.823 -0.096 0.000 0.934 149 V HN 0.922 nan 8.190 nan 0.000 0.485 150 K N 4.652 124.977 120.400 -0.125 0.000 2.118 150 K HA 0.513 4.835 4.320 0.002 0.000 0.264 150 K C -0.054 176.513 176.600 -0.055 0.000 1.000 150 K CA -0.826 55.407 56.287 -0.089 0.000 0.929 150 K CB 0.893 33.360 32.500 -0.056 0.000 1.021 150 K HN 0.587 nan 8.250 nan 0.000 0.463 151 K N 0.000 120.370 120.400 -0.050 0.000 2.780 151 K HA 0.000 4.321 4.320 0.002 0.000 0.191 151 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 151 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543