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 2o8v_1_B DATA FIRST_RESID 1 DATA SEQUENCE SDKIIHLTDD SFDTDVLKAD GAILVDFWAE WCGPAKMIAP ILDEIADEYQ DATA SEQUENCE GKLTVAKLNI DQNPGTAPKY GIRGIPTLLL FKNGEVAATK VGALSKGQLK DATA SEQUENCE EFLDANLA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.519 174.600 -0.135 0.000 1.055 1 S CA 0.000 58.148 58.200 -0.087 0.000 1.107 1 S CB 0.000 63.142 63.200 -0.097 0.000 0.593 2 D N 2.017 122.328 120.400 -0.149 0.000 2.280 2 D HA 0.733 5.369 4.640 -0.007 0.000 0.236 2 D C -0.738 175.614 176.300 0.087 0.000 1.082 2 D CA 0.096 54.012 54.000 -0.141 0.000 0.834 2 D CB 1.667 42.307 40.800 -0.267 0.000 1.100 2 D HN 0.327 nan 8.370 nan 0.000 0.486 3 K N 2.791 123.202 120.400 0.020 0.000 2.756 3 K HA 0.514 4.830 4.320 -0.007 0.000 0.218 3 K C -1.699 174.864 176.600 -0.063 0.000 1.057 3 K CA -0.331 55.992 56.287 0.060 0.000 1.056 3 K CB 0.272 32.781 32.500 0.015 0.000 1.235 3 K HN 0.402 nan 8.250 nan 0.000 0.547 4 I N 1.139 121.594 120.570 -0.192 0.000 3.437 4 I HA 0.375 4.541 4.170 -0.007 0.000 0.319 4 I C -1.230 174.708 176.117 -0.298 0.000 1.259 4 I CA -0.939 60.211 61.300 -0.251 0.000 0.927 4 I CB 1.499 39.323 38.000 -0.294 0.000 1.322 4 I HN 0.377 nan 8.210 nan 0.000 0.473 5 I N 4.439 124.876 120.570 -0.221 0.000 2.577 5 I HA 0.049 4.215 4.170 -0.007 0.000 0.299 5 I C -0.374 175.634 176.117 -0.181 0.000 1.157 5 I CA 0.114 61.328 61.300 -0.142 0.000 1.418 5 I CB -0.777 37.158 38.000 -0.109 0.000 1.467 5 I HN 0.240 nan 8.210 nan 0.000 0.624 6 H N 7.071 126.145 119.070 0.008 0.000 2.722 6 H HA 0.357 4.910 4.556 -0.006 0.000 0.328 6 H C 0.078 175.427 175.328 0.034 0.000 1.067 6 H CA -0.060 56.017 56.048 0.049 0.000 1.447 6 H CB 1.181 30.994 29.762 0.086 0.000 1.469 6 H HN 0.437 nan 8.280 nan 0.000 0.544 7 L N 1.977 123.287 121.223 0.145 0.000 2.365 7 L HA 0.447 4.783 4.340 -0.007 0.000 0.267 7 L C 0.894 177.849 176.870 0.143 0.000 1.033 7 L CA -0.621 54.285 54.840 0.110 0.000 0.802 7 L CB 1.775 43.873 42.059 0.065 0.000 1.267 7 L HN 0.684 nan 8.230 nan 0.000 0.457 8 T N -5.118 109.535 114.554 0.164 0.000 2.787 8 T HA 0.254 4.600 4.350 -0.007 0.000 0.297 8 T C 0.079 174.870 174.700 0.151 0.000 1.221 8 T CA -0.747 61.422 62.100 0.116 0.000 1.006 8 T CB 1.550 70.462 68.868 0.073 0.000 1.328 8 T HN 0.428 nan 8.240 nan 0.000 0.509 9 D N 0.375 120.801 120.400 0.043 0.000 2.178 9 D HA -0.042 4.594 4.640 -0.007 0.000 0.202 9 D C 1.173 177.520 176.300 0.079 0.000 0.974 9 D CA 1.303 55.300 54.000 -0.005 0.000 0.841 9 D CB -0.125 40.649 40.800 -0.045 0.000 0.953 9 D HN 0.587 nan 8.370 nan 0.000 0.478 10 D N -0.037 120.408 120.400 0.075 0.000 2.097 10 D HA -0.108 4.528 4.640 -0.007 0.000 0.197 10 D C 2.150 178.508 176.300 0.097 0.000 0.984 10 D CA 1.469 55.512 54.000 0.072 0.000 0.826 10 D CB -0.207 40.622 40.800 0.048 0.000 0.973 10 D HN 0.142 nan 8.370 nan 0.000 0.460 11 S N -0.644 115.121 115.700 0.109 0.000 2.489 11 S HA -0.060 4.406 4.470 -0.007 0.000 0.228 11 S C 1.823 176.480 174.600 0.095 0.000 0.995 11 S CA -0.109 58.140 58.200 0.082 0.000 0.934 11 S CB -0.590 62.641 63.200 0.053 0.000 0.771 11 S HN 0.091 nan 8.310 nan 0.000 0.522 12 F N 3.056 122.995 119.950 -0.019 0.000 2.120 12 F HA -0.141 4.384 4.527 -0.003 0.000 0.300 12 F C 2.244 178.030 175.800 -0.024 0.000 1.095 12 F CA 1.815 59.798 58.000 -0.028 0.000 1.249 12 F CB -0.669 38.349 39.000 0.030 0.000 0.995 12 F HN 0.269 nan 8.300 nan 0.000 0.480 13 D N -1.212 119.295 120.400 0.178 0.000 2.097 13 D HA -0.149 4.487 4.640 -0.007 0.000 0.195 13 D C 2.045 178.360 176.300 0.024 0.000 0.989 13 D CA 2.096 56.158 54.000 0.102 0.000 0.827 13 D CB -0.192 40.666 40.800 0.096 0.000 0.966 13 D HN 0.231 nan 8.370 nan 0.000 0.456 14 T N -0.406 114.152 114.554 0.007 0.000 2.781 14 T HA -0.049 4.297 4.350 -0.007 0.000 0.252 14 T C 1.199 175.861 174.700 -0.064 0.000 1.039 14 T CA 1.015 63.104 62.100 -0.019 0.000 1.147 14 T CB -0.367 68.498 68.868 -0.005 0.000 0.865 14 T HN 0.080 nan 8.240 nan 0.000 0.423 15 D N 0.678 121.025 120.400 -0.090 0.000 2.309 15 D HA -0.001 4.635 4.640 -0.007 0.000 0.212 15 D C 1.739 177.896 176.300 -0.238 0.000 0.968 15 D CA 0.557 54.474 54.000 -0.139 0.000 0.882 15 D CB 0.100 40.823 40.800 -0.129 0.000 0.918 15 D HN 0.262 nan 8.370 nan 0.000 0.503 16 V N -0.495 119.225 119.914 -0.323 0.000 3.264 16 V HA 0.046 4.162 4.120 -0.007 0.000 0.217 16 V C 2.275 178.174 176.094 -0.324 0.000 1.236 16 V CA -0.097 61.906 62.300 -0.495 0.000 1.287 16 V CB -0.217 31.006 31.823 -0.999 0.000 1.241 16 V HN -0.009 nan 8.190 nan 0.000 0.518 17 L N 0.152 121.244 121.223 -0.218 0.000 2.265 17 L HA -0.087 4.249 4.340 -0.007 0.000 0.215 17 L C 1.607 178.480 176.870 0.005 0.000 1.117 17 L CA 1.634 56.461 54.840 -0.022 0.000 0.782 17 L CB -0.310 41.798 42.059 0.082 0.000 0.914 17 L HN 0.311 nan 8.230 nan 0.000 0.441 18 K N -0.473 119.910 120.400 -0.028 0.000 2.537 18 K HA 0.329 4.645 4.320 -0.007 0.000 0.206 18 K C 0.033 176.618 176.600 -0.026 0.000 1.041 18 K CA -0.313 55.968 56.287 -0.010 0.000 1.090 18 K CB 0.997 33.497 32.500 -0.001 0.000 0.833 18 K HN 0.071 nan 8.250 nan 0.000 0.493 19 A N 1.365 124.156 122.820 -0.049 0.000 2.309 19 A HA 0.170 4.486 4.320 -0.007 0.000 0.298 19 A C -0.779 176.791 177.584 -0.023 0.000 1.165 19 A CA -0.373 51.633 52.037 -0.051 0.000 0.821 19 A CB 0.406 19.350 19.000 -0.093 0.000 1.102 19 A HN 0.205 nan 8.150 nan 0.000 0.500 20 D N 1.587 121.977 120.400 -0.017 0.000 2.453 20 D HA 0.491 5.127 4.640 -0.007 0.000 0.223 20 D C 0.635 176.932 176.300 -0.005 0.000 1.183 20 D CA 1.689 55.685 54.000 -0.006 0.000 0.933 20 D CB -0.160 40.637 40.800 -0.005 0.000 1.038 20 D HN 1.000 nan 8.370 nan 0.000 0.513 21 G N 1.637 110.438 108.800 0.002 0.000 2.320 21 G HA2 0.409 4.365 3.960 -0.007 0.000 0.274 21 G HA3 0.409 4.365 3.960 -0.007 0.000 0.274 21 G C -1.296 173.613 174.900 0.015 0.000 1.324 21 G CA -0.362 44.740 45.100 0.005 0.000 0.957 21 G HN 0.610 nan 8.290 nan 0.000 0.481 22 A N -0.470 122.358 122.820 0.014 0.000 2.290 22 A HA 0.812 5.128 4.320 -0.007 0.000 0.310 22 A C -0.586 177.008 177.584 0.017 0.000 1.202 22 A CA -0.264 51.788 52.037 0.025 0.000 0.837 22 A CB 0.431 19.440 19.000 0.014 0.000 1.139 22 A HN 1.168 nan 8.150 nan 0.000 0.509 23 I N 2.255 122.852 120.570 0.045 0.000 2.499 23 I HA 0.351 4.517 4.170 -0.007 0.000 0.288 23 I C -0.693 175.469 176.117 0.076 0.000 1.048 23 I CA -0.364 60.939 61.300 0.006 0.000 1.062 23 I CB 1.939 39.878 38.000 -0.101 0.000 1.238 23 I HN 0.525 nan 8.210 nan 0.000 0.426 24 L N 7.895 129.135 121.223 0.029 0.000 2.265 24 L HA 0.646 4.982 4.340 -0.007 0.000 0.289 24 L C -0.766 176.127 176.870 0.039 0.000 1.033 24 L CA -0.237 54.650 54.840 0.077 0.000 0.814 24 L CB 1.123 43.206 42.059 0.039 0.000 1.203 24 L HN 0.386 nan 8.230 nan 0.000 0.423 25 V N 4.120 124.101 119.914 0.111 0.000 2.427 25 V HA 0.347 4.463 4.120 -0.007 0.000 0.286 25 V C -0.529 175.612 176.094 0.079 0.000 1.034 25 V CA -0.577 61.724 62.300 0.001 0.000 0.893 25 V CB 1.598 33.381 31.823 -0.066 0.000 0.982 25 V HN 0.775 nan 8.190 nan 0.000 0.452 26 D N 3.583 123.982 120.400 -0.002 0.000 2.472 26 D HA 0.364 5.000 4.640 -0.007 0.000 0.234 26 D C -0.711 175.696 176.300 0.179 0.000 1.088 26 D CA -0.367 53.697 54.000 0.107 0.000 0.882 26 D CB 0.388 41.209 40.800 0.035 0.000 1.037 26 D HN 0.277 nan 8.370 nan 0.000 0.520 27 F N 5.009 125.078 119.950 0.197 0.000 2.462 27 F HA 0.270 4.793 4.527 -0.007 0.000 0.360 27 F C 0.394 176.298 175.800 0.175 0.000 1.134 27 F CA -0.326 57.779 58.000 0.175 0.000 1.148 27 F CB 0.198 39.270 39.000 0.120 0.000 1.147 27 F HN 0.317 nan 8.300 nan 0.000 0.550 28 W N 2.388 123.718 121.300 0.049 0.000 3.021 28 W HA 0.919 5.574 4.660 -0.007 0.000 0.337 28 W C -1.696 174.734 176.519 -0.150 0.000 1.171 28 W CA -1.898 55.406 57.345 -0.068 0.000 1.060 28 W CB 1.294 30.711 29.460 -0.072 0.000 1.472 28 W HN 0.537 nan 8.180 nan 0.000 0.594 29 A N 0.351 122.976 122.820 -0.324 0.000 2.594 29 A HA 0.413 4.729 4.320 -0.007 0.000 0.295 29 A C 0.247 177.601 177.584 -0.383 0.000 1.071 29 A CA -0.216 51.382 52.037 -0.732 0.000 0.685 29 A CB 1.887 20.196 19.000 -1.152 0.000 1.285 29 A HN 0.704 nan 8.150 nan 0.000 0.405 30 E N 0.661 120.677 120.200 -0.307 0.000 2.204 30 E HA -0.137 4.209 4.350 -0.007 0.000 0.195 30 E C 1.414 178.083 176.600 0.114 0.000 0.990 30 E CA 2.617 59.071 56.400 0.089 0.000 0.821 30 E CB -0.043 29.728 29.700 0.119 0.000 0.750 30 E HN 0.775 nan 8.360 nan 0.000 0.477 31 W N -1.172 120.179 121.300 0.085 0.000 2.640 31 W HA 0.212 4.869 4.660 -0.005 0.000 0.268 31 W C 0.433 177.001 176.519 0.082 0.000 1.263 31 W CA -0.323 57.064 57.345 0.069 0.000 1.344 31 W CB -1.279 28.202 29.460 0.035 0.000 1.093 31 W HN 0.007 nan 8.180 nan 0.000 0.603 32 C N 4.406 123.563 119.300 -0.237 0.000 2.595 32 C HA 0.421 4.877 4.460 -0.007 0.000 0.374 32 C C 2.319 177.310 174.990 0.003 0.000 1.250 32 C CA 0.702 59.648 59.018 -0.121 0.000 1.595 32 C CB -0.916 26.607 27.740 -0.362 0.000 2.257 32 C HN 0.499 nan 8.230 nan 0.000 0.568 33 G N 6.937 115.778 108.800 0.068 0.000 2.491 33 G HA2 -0.164 3.792 3.960 -0.007 0.000 0.218 33 G HA3 -0.164 3.792 3.960 -0.007 0.000 0.218 33 G C -0.094 174.820 174.900 0.024 0.000 1.180 33 G CA 1.147 46.279 45.100 0.053 0.000 0.774 33 G HN 0.700 nan 8.290 nan 0.000 0.562 34 P HA 0.001 nan 4.420 nan 0.000 0.225 34 P C 1.645 178.940 177.300 -0.009 0.000 1.148 34 P CA 1.616 64.719 63.100 0.004 0.000 0.779 34 P CB 0.024 31.730 31.700 0.009 0.000 0.780 35 A N 1.089 123.906 122.820 -0.005 0.000 1.878 35 A HA -0.065 4.251 4.320 -0.007 0.000 0.213 35 A C 2.193 179.752 177.584 -0.042 0.000 1.192 35 A CA 1.010 53.050 52.037 0.005 0.000 0.619 35 A CB -0.696 18.340 19.000 0.061 0.000 0.837 35 A HN 0.102 nan 8.150 nan 0.000 0.446 36 K N -0.618 119.763 120.400 -0.031 0.000 2.288 36 K HA 0.009 4.325 4.320 -0.007 0.000 0.201 36 K C 1.929 178.481 176.600 -0.080 0.000 1.048 36 K CA 1.103 57.337 56.287 -0.087 0.000 0.956 36 K CB -0.239 32.244 32.500 -0.027 0.000 0.746 36 K HN 0.590 nan 8.250 nan 0.000 0.461 37 M N 1.528 121.100 119.600 -0.047 0.000 2.229 37 M HA -0.087 4.389 4.480 -0.007 0.000 0.264 37 M C 1.851 178.119 176.300 -0.053 0.000 1.063 37 M CA 1.556 56.833 55.300 -0.039 0.000 1.114 37 M CB 0.006 32.594 32.600 -0.020 0.000 1.387 37 M HN 0.165 nan 8.290 nan 0.000 0.420 38 I N -3.017 117.512 120.570 -0.068 0.000 3.793 38 I HA 0.250 4.416 4.170 -0.007 0.000 0.315 38 I C 2.001 178.054 176.117 -0.106 0.000 1.275 38 I CA 0.467 61.722 61.300 -0.075 0.000 1.214 38 I CB -0.657 37.303 38.000 -0.067 0.000 1.018 38 I HN 0.107 nan 8.210 nan 0.000 0.439 39 A N 3.375 126.109 122.820 -0.143 0.000 1.892 39 A HA -0.076 4.240 4.320 -0.007 0.000 0.218 39 A C 0.496 178.001 177.584 -0.132 0.000 1.188 39 A CA 2.024 53.949 52.037 -0.188 0.000 0.631 39 A CB -2.039 16.817 19.000 -0.239 0.000 0.822 39 A HN 0.458 nan 8.150 nan 0.000 0.447 40 P HA -0.110 nan 4.420 nan 0.000 0.218 40 P C 1.517 178.783 177.300 -0.056 0.000 1.149 40 P CA 1.055 64.114 63.100 -0.068 0.000 0.817 40 P CB -0.187 31.483 31.700 -0.050 0.000 0.785 41 I N -0.594 119.942 120.570 -0.057 0.000 2.252 41 I HA -0.196 3.970 4.170 -0.007 0.000 0.245 41 I C 2.666 178.751 176.117 -0.054 0.000 1.102 41 I CA 1.157 62.430 61.300 -0.045 0.000 1.385 41 I CB -0.718 37.257 38.000 -0.042 0.000 1.064 41 I HN -0.156 nan 8.210 nan 0.000 0.414 42 L N 0.195 121.371 121.223 -0.078 0.000 2.131 42 L HA -0.217 4.119 4.340 -0.007 0.000 0.210 42 L C 2.181 179.001 176.870 -0.082 0.000 1.092 42 L CA 1.149 55.935 54.840 -0.090 0.000 0.759 42 L CB -0.528 41.460 42.059 -0.119 0.000 0.903 42 L HN 0.299 nan 8.230 nan 0.000 0.435 43 D N -0.068 120.285 120.400 -0.078 0.000 2.117 43 D HA -0.167 4.469 4.640 -0.007 0.000 0.198 43 D C 2.017 178.299 176.300 -0.031 0.000 0.982 43 D CA 1.163 55.126 54.000 -0.062 0.000 0.828 43 D CB 0.172 40.935 40.800 -0.061 0.000 0.967 43 D HN 0.414 nan 8.370 nan 0.000 0.464 44 E N 0.297 120.484 120.200 -0.021 0.000 2.077 44 E HA -0.130 4.216 4.350 -0.007 0.000 0.193 44 E C 2.201 178.824 176.600 0.038 0.000 0.989 44 E CA 0.396 56.800 56.400 0.006 0.000 0.800 44 E CB 0.180 29.884 29.700 0.007 0.000 0.746 44 E HN 0.222 nan 8.360 nan 0.000 0.452 45 I N 1.063 121.645 120.570 0.019 0.000 2.315 45 I HA -0.201 3.965 4.170 -0.007 0.000 0.248 45 I C 2.435 178.598 176.117 0.077 0.000 1.117 45 I CA 1.020 62.341 61.300 0.035 0.000 1.404 45 I CB -1.268 36.656 38.000 -0.126 0.000 1.071 45 I HN 0.033 nan 8.210 nan 0.000 0.419 46 A N 0.376 123.204 122.820 0.013 0.000 1.972 46 A HA -0.219 4.097 4.320 -0.007 0.000 0.219 46 A C 1.999 179.611 177.584 0.046 0.000 1.169 46 A CA 1.911 53.958 52.037 0.016 0.000 0.635 46 A CB -0.520 18.462 19.000 -0.031 0.000 0.810 46 A HN 0.325 nan 8.150 nan 0.000 0.446 47 D N -0.421 120.005 120.400 0.043 0.000 2.103 47 D HA -0.078 4.558 4.640 -0.007 0.000 0.199 47 D C 2.063 178.394 176.300 0.051 0.000 0.978 47 D CA 1.420 55.441 54.000 0.035 0.000 0.829 47 D CB -0.267 40.546 40.800 0.020 0.000 0.981 47 D HN 0.630 nan 8.370 nan 0.000 0.464 48 E N -0.679 119.577 120.200 0.094 0.000 2.072 48 E HA -0.122 4.224 4.350 -0.007 0.000 0.190 48 E C 0.967 177.579 176.600 0.020 0.000 0.982 48 E CA 0.554 56.991 56.400 0.061 0.000 0.803 48 E CB -0.065 29.691 29.700 0.092 0.000 0.755 48 E HN 0.355 nan 8.360 nan 0.000 0.453 49 Y N 1.790 122.079 120.300 -0.019 0.000 2.496 49 Y HA 0.094 4.640 4.550 -0.006 0.000 0.313 49 Y C 0.482 176.368 175.900 -0.023 0.000 1.184 49 Y CA -0.005 58.083 58.100 -0.021 0.000 1.275 49 Y CB -0.358 38.090 38.460 -0.020 0.000 1.103 49 Y HN -0.063 nan 8.280 nan 0.000 0.513 50 Q N -0.261 119.584 119.800 0.075 0.000 2.361 50 Q HA 0.205 4.541 4.340 -0.007 0.000 0.276 50 Q C 1.333 177.342 176.000 0.015 0.000 1.022 50 Q CA 1.233 57.058 55.803 0.035 0.000 0.898 50 Q CB 0.640 29.386 28.738 0.013 0.000 1.246 50 Q HN 0.712 nan 8.270 nan 0.000 0.410 51 G N 2.465 111.272 108.800 0.012 0.000 2.498 51 G HA2 -0.383 3.573 3.960 -0.007 0.000 0.229 51 G HA3 -0.383 3.573 3.960 -0.007 0.000 0.229 51 G C 0.963 175.868 174.900 0.008 0.000 1.156 51 G CA 0.657 45.758 45.100 0.002 0.000 0.680 51 G HN 0.616 nan 8.290 nan 0.000 0.512 52 K N -0.271 120.143 120.400 0.023 0.000 2.078 52 K HA 0.413 4.729 4.320 -0.007 0.000 0.203 52 K C 0.734 177.368 176.600 0.056 0.000 1.043 52 K CA 0.872 57.180 56.287 0.036 0.000 0.960 52 K CB -0.006 32.517 32.500 0.039 0.000 0.761 52 K HN 0.438 nan 8.250 nan 0.000 0.448 53 L N 1.118 122.396 121.223 0.091 0.000 2.346 53 L HA 0.334 4.670 4.340 -0.007 0.000 0.274 53 L C -1.398 175.487 176.870 0.025 0.000 1.007 53 L CA -0.188 54.689 54.840 0.061 0.000 0.818 53 L CB 2.193 44.297 42.059 0.075 0.000 1.284 53 L HN -0.031 nan 8.230 nan 0.000 0.424 54 T N 4.091 118.641 114.554 -0.008 0.000 2.753 54 T HA 0.479 4.825 4.350 -0.007 0.000 0.297 54 T C -0.294 174.373 174.700 -0.056 0.000 0.981 54 T CA -0.394 61.685 62.100 -0.035 0.000 0.956 54 T CB 0.862 69.699 68.868 -0.051 0.000 0.936 54 T HN 0.348 nan 8.240 nan 0.000 0.463 55 V N 3.040 122.916 119.914 -0.065 0.000 2.498 55 V HA 0.748 4.864 4.120 -0.007 0.000 0.279 55 V C 0.399 176.417 176.094 -0.126 0.000 1.048 55 V CA -0.484 61.763 62.300 -0.087 0.000 0.967 55 V CB 0.825 32.595 31.823 -0.089 0.000 0.988 55 V HN 1.091 nan 8.190 nan 0.000 0.473 56 A N 5.263 128.000 122.820 -0.138 0.000 2.527 56 A HA 0.910 5.226 4.320 -0.007 0.000 0.293 56 A C -0.819 176.671 177.584 -0.158 0.000 1.117 56 A CA -0.919 51.013 52.037 -0.175 0.000 0.723 56 A CB 1.881 20.762 19.000 -0.199 0.000 1.313 56 A HN 0.730 nan 8.150 nan 0.000 0.411 57 K N 0.206 120.522 120.400 -0.139 0.000 2.482 57 K HA 0.579 4.895 4.320 -0.007 0.000 0.251 57 K C -1.900 174.820 176.600 0.199 0.000 0.936 57 K CA -0.436 55.873 56.287 0.037 0.000 0.791 57 K CB 2.448 34.934 32.500 -0.023 0.000 1.213 57 K HN 0.523 nan 8.250 nan 0.000 0.428 58 L N 2.794 124.100 121.223 0.139 0.000 2.333 58 L HA 0.381 4.717 4.340 -0.007 0.000 0.280 58 L C -0.825 175.954 176.870 -0.153 0.000 1.004 58 L CA -0.298 54.543 54.840 0.001 0.000 0.820 58 L CB 1.464 43.384 42.059 -0.230 0.000 1.247 58 L HN 0.596 nan 8.230 nan 0.000 0.416 59 N N 5.276 123.802 118.700 -0.290 0.000 2.462 59 N HA 0.160 4.896 4.740 -0.007 0.000 0.242 59 N C 1.303 176.605 175.510 -0.347 0.000 1.010 59 N CA -0.283 52.340 53.050 -0.712 0.000 0.939 59 N CB 0.909 38.925 38.487 -0.785 0.000 1.127 59 N HN 0.855 nan 8.380 nan 0.000 0.509 60 I N 0.917 121.329 120.570 -0.264 0.000 2.567 60 I HA -0.172 3.994 4.170 -0.007 0.000 0.257 60 I C 0.961 177.043 176.117 -0.059 0.000 1.184 60 I CA 0.878 62.132 61.300 -0.076 0.000 1.451 60 I CB -0.099 37.908 38.000 0.013 0.000 1.089 60 I HN 0.296 nan 8.210 nan 0.000 0.441 61 D N 1.452 121.781 120.400 -0.117 0.000 2.126 61 D HA -0.201 4.435 4.640 -0.007 0.000 0.190 61 D C 2.073 178.353 176.300 -0.033 0.000 1.001 61 D CA 1.530 55.511 54.000 -0.032 0.000 0.841 61 D CB -0.249 40.508 40.800 -0.071 0.000 0.949 61 D HN 0.517 nan 8.370 nan 0.000 0.446 62 Q N -0.339 119.419 119.800 -0.069 0.000 2.281 62 Q HA 0.126 4.462 4.340 -0.007 0.000 0.215 62 Q C -0.239 175.737 176.000 -0.039 0.000 0.867 62 Q CA 0.147 55.923 55.803 -0.044 0.000 0.940 62 Q CB 0.703 29.415 28.738 -0.043 0.000 1.111 62 Q HN 0.284 nan 8.270 nan 0.000 0.513 63 N N 1.166 119.835 118.700 -0.052 0.000 2.765 63 N HA 0.154 4.890 4.740 -0.007 0.000 0.277 63 N C -2.166 173.323 175.510 -0.034 0.000 1.750 63 N CA -0.927 52.095 53.050 -0.047 0.000 0.827 63 N CB 1.659 40.116 38.487 -0.051 0.000 1.200 63 N HN 0.040 nan 8.380 nan 0.000 0.494 64 P HA -0.013 nan 4.420 nan 0.000 0.219 64 P C 1.513 178.804 177.300 -0.015 0.000 1.154 64 P CA 0.772 63.871 63.100 -0.001 0.000 0.826 64 P CB 0.337 32.039 31.700 0.003 0.000 0.795 65 G N 0.481 109.257 108.800 -0.040 0.000 2.516 65 G HA2 -0.248 3.708 3.960 -0.007 0.000 0.221 65 G HA3 -0.248 3.708 3.960 -0.007 0.000 0.221 65 G C 1.425 176.271 174.900 -0.089 0.000 1.107 65 G CA 1.763 46.828 45.100 -0.058 0.000 0.747 65 G HN 0.422 nan 8.290 nan 0.000 0.567 66 T N -2.053 112.433 114.554 -0.114 0.000 3.051 66 T HA 0.464 4.810 4.350 -0.007 0.000 0.255 66 T C 2.517 177.257 174.700 0.067 0.000 1.085 66 T CA 1.030 63.044 62.100 -0.144 0.000 1.109 66 T CB 0.146 68.653 68.868 -0.602 0.000 0.921 66 T HN 0.254 nan 8.240 nan 0.000 0.488 67 A N 2.995 125.854 122.820 0.065 0.000 1.877 67 A HA 0.125 4.441 4.320 -0.007 0.000 0.216 67 A C 0.190 177.724 177.584 -0.083 0.000 1.186 67 A CA 1.039 53.041 52.037 -0.057 0.000 0.620 67 A CB -1.537 17.459 19.000 -0.007 0.000 0.822 67 A HN 0.430 nan 8.150 nan 0.000 0.443 68 P HA -0.105 nan 4.420 nan 0.000 0.220 68 P C 1.031 178.265 177.300 -0.110 0.000 1.148 68 P CA 1.171 64.229 63.100 -0.069 0.000 0.803 68 P CB -0.040 31.628 31.700 -0.055 0.000 0.782 69 K N -1.728 118.570 120.400 -0.170 0.000 2.280 69 K HA -0.112 4.204 4.320 -0.007 0.000 0.202 69 K C 0.531 176.806 176.600 -0.542 0.000 1.047 69 K CA 1.211 57.283 56.287 -0.358 0.000 0.942 69 K CB -0.238 31.983 32.500 -0.466 0.000 0.739 69 K HN 0.310 nan 8.250 nan 0.000 0.457 70 Y N -0.426 119.856 120.300 -0.029 0.000 2.706 70 Y HA 0.248 4.794 4.550 -0.006 0.000 0.255 70 Y C 0.768 176.611 175.900 -0.094 0.000 1.163 70 Y CA -0.426 57.651 58.100 -0.039 0.000 1.174 70 Y CB 0.922 39.369 38.460 -0.022 0.000 1.200 70 Y HN 0.075 nan 8.280 nan 0.000 0.544 71 G N 1.541 110.333 108.800 -0.013 0.000 2.366 71 G HA2 -0.272 3.684 3.960 -0.007 0.000 0.299 71 G HA3 -0.272 3.684 3.960 -0.007 0.000 0.299 71 G C -0.132 174.741 174.900 -0.045 0.000 1.020 71 G CA -0.142 44.942 45.100 -0.027 0.000 1.026 71 G HN 0.204 nan 8.290 nan 0.000 0.512 72 I N 0.251 120.767 120.570 -0.090 0.000 2.452 72 I HA 0.124 4.290 4.170 -0.007 0.000 0.287 72 I C 1.753 177.839 176.117 -0.051 0.000 1.079 72 I CA 0.107 61.337 61.300 -0.117 0.000 1.387 72 I CB 0.759 38.622 38.000 -0.228 0.000 1.404 72 I HN 0.593 nan 8.210 nan 0.000 0.522 73 R N 4.601 125.083 120.500 -0.030 0.000 2.156 73 R HA 0.357 4.693 4.340 -0.007 0.000 0.207 73 R C 0.673 176.985 176.300 0.021 0.000 1.040 73 R CA 0.384 56.482 56.100 -0.003 0.000 1.013 73 R CB 0.215 30.513 30.300 -0.003 0.000 0.931 73 R HN 0.675 nan 8.270 nan 0.000 0.465 74 G N 2.554 111.365 108.800 0.020 0.000 1.985 74 G HA2 0.290 4.246 3.960 -0.007 0.000 0.303 74 G HA3 0.290 4.246 3.960 -0.007 0.000 0.303 74 G C -0.361 174.560 174.900 0.034 0.000 1.730 74 G CA -0.943 44.187 45.100 0.050 0.000 1.057 74 G HN 0.298 nan 8.290 nan 0.000 0.515 75 I N 0.807 121.394 120.570 0.029 0.000 2.993 75 I HA 0.285 4.451 4.170 -0.007 0.000 0.301 75 I C -1.817 174.296 176.117 -0.007 0.000 1.229 75 I CA -1.281 60.026 61.300 0.012 0.000 1.435 75 I CB 0.211 38.180 38.000 -0.051 0.000 1.328 75 I HN 0.196 nan 8.210 nan 0.000 0.584 76 P HA 0.174 nan 4.420 nan 0.000 0.280 76 P C -0.875 176.447 177.300 0.036 0.000 1.300 76 P CA -0.112 63.013 63.100 0.042 0.000 0.785 76 P CB 0.765 32.478 31.700 0.022 0.000 0.874 77 T N 4.653 119.261 114.554 0.090 0.000 2.792 77 T HA 0.442 4.788 4.350 -0.007 0.000 0.280 77 T C 0.144 174.936 174.700 0.154 0.000 0.990 77 T CA -0.462 61.675 62.100 0.061 0.000 0.960 77 T CB 0.903 69.779 68.868 0.013 0.000 0.939 77 T HN 0.206 nan 8.240 nan 0.000 0.439 78 L N 3.971 125.223 121.223 0.048 0.000 2.272 78 L HA 0.489 4.825 4.340 -0.007 0.000 0.289 78 L C -0.619 176.353 176.870 0.169 0.000 1.032 78 L CA -0.963 53.939 54.840 0.104 0.000 0.810 78 L CB 0.936 42.969 42.059 -0.043 0.000 1.205 78 L HN 0.274 nan 8.230 nan 0.000 0.422 79 L N 4.955 126.357 121.223 0.297 0.000 2.298 79 L HA 0.390 4.726 4.340 -0.007 0.000 0.284 79 L C -0.357 176.660 176.870 0.244 0.000 1.013 79 L CA -0.528 54.454 54.840 0.237 0.000 0.824 79 L CB 1.664 43.931 42.059 0.346 0.000 1.221 79 L HN 0.430 nan 8.230 nan 0.000 0.418 80 L N 4.705 125.998 121.223 0.117 0.000 2.265 80 L HA 0.480 4.816 4.340 -0.007 0.000 0.288 80 L C -0.851 175.952 176.870 -0.112 0.000 1.058 80 L CA 0.339 55.218 54.840 0.065 0.000 0.809 80 L CB 0.614 42.643 42.059 -0.049 0.000 1.179 80 L HN 0.215 nan 8.230 nan 0.000 0.429 81 F N 4.289 124.213 119.950 -0.044 0.000 2.480 81 F HA 0.531 5.052 4.527 -0.009 0.000 0.329 81 F C 0.255 176.028 175.800 -0.044 0.000 1.091 81 F CA -0.638 57.332 58.000 -0.049 0.000 0.972 81 F CB 1.629 40.582 39.000 -0.078 0.000 1.150 81 F HN 0.279 nan 8.300 nan 0.000 0.467 82 K N 2.650 123.123 120.400 0.121 0.000 2.621 82 K HA 0.271 4.587 4.320 -0.007 0.000 0.233 82 K C -1.032 175.614 176.600 0.077 0.000 0.972 82 K CA -0.712 55.614 56.287 0.065 0.000 0.988 82 K CB 0.875 33.382 32.500 0.013 0.000 1.187 82 K HN 0.664 nan 8.250 nan 0.000 0.471 83 N N 1.807 120.552 118.700 0.075 0.000 2.746 83 N HA -0.203 4.533 4.740 -0.007 0.000 0.250 83 N C 0.646 176.212 175.510 0.093 0.000 1.055 83 N CA 1.303 54.390 53.050 0.061 0.000 0.699 83 N CB -1.184 37.328 38.487 0.041 0.000 0.919 83 N HN 1.031 nan 8.380 nan 0.000 0.548 84 G N -1.278 107.602 108.800 0.134 0.000 2.377 84 G HA2 -0.380 3.576 3.960 -0.007 0.000 0.250 84 G HA3 -0.380 3.576 3.960 -0.007 0.000 0.250 84 G C -0.100 175.000 174.900 0.334 0.000 1.039 84 G CA 0.734 45.946 45.100 0.187 0.000 0.625 84 G HN 0.582 nan 8.290 nan 0.000 0.526 85 E N 0.645 120.979 120.200 0.224 0.000 2.227 85 E HA 0.481 4.827 4.350 -0.007 0.000 0.282 85 E C 0.321 176.925 176.600 0.007 0.000 1.015 85 E CA -0.649 55.839 56.400 0.147 0.000 0.823 85 E CB 2.150 31.895 29.700 0.076 0.000 1.081 85 E HN 0.219 nan 8.360 nan 0.000 0.396 86 V N 2.666 122.469 119.914 -0.185 0.000 2.572 86 V HA 0.089 4.205 4.120 -0.007 0.000 0.291 86 V C 0.826 176.760 176.094 -0.266 0.000 1.039 86 V CA 0.366 62.327 62.300 -0.565 0.000 1.055 86 V CB 0.709 32.189 31.823 -0.572 0.000 0.969 86 V HN 0.915 nan 8.190 nan 0.000 0.482 87 A N 4.323 126.988 122.820 -0.258 0.000 2.054 87 A HA 0.792 5.108 4.320 -0.007 0.000 0.221 87 A C 1.012 178.539 177.584 -0.095 0.000 1.587 87 A CA 0.757 52.714 52.037 -0.134 0.000 0.664 87 A CB -0.220 18.709 19.000 -0.118 0.000 1.248 87 A HN 1.126 nan 8.150 nan 0.000 0.527 88 A N -1.789 120.991 122.820 -0.066 0.000 2.387 88 A HA 0.694 5.010 4.320 -0.007 0.000 0.303 88 A C -0.421 177.261 177.584 0.163 0.000 1.145 88 A CA 0.114 52.190 52.037 0.064 0.000 0.801 88 A CB 1.225 20.298 19.000 0.121 0.000 1.342 88 A HN 0.702 nan 8.150 nan 0.000 0.440 89 T N -0.061 114.607 114.554 0.189 0.000 2.991 89 T HA 0.560 4.906 4.350 -0.007 0.000 0.303 89 T C -1.280 173.397 174.700 -0.038 0.000 1.015 89 T CA -0.470 61.686 62.100 0.093 0.000 1.007 89 T CB 0.863 69.739 68.868 0.014 0.000 1.034 89 T HN 0.792 nan 8.240 nan 0.000 0.446 90 K N 3.910 124.146 120.400 -0.273 0.000 2.244 90 K HA 0.735 5.051 4.320 -0.007 0.000 0.260 90 K C -1.337 175.123 176.600 -0.233 0.000 0.951 90 K CA -0.626 55.405 56.287 -0.426 0.000 0.826 90 K CB 1.426 33.314 32.500 -1.021 0.000 1.108 90 K HN 0.426 nan 8.250 nan 0.000 0.433 91 V N 3.353 123.175 119.914 -0.154 0.000 2.483 91 V HA 0.870 4.986 4.120 -0.007 0.000 0.295 91 V C 0.413 176.459 176.094 -0.080 0.000 1.035 91 V CA 0.011 62.258 62.300 -0.088 0.000 0.896 91 V CB 0.629 32.420 31.823 -0.053 0.000 0.986 91 V HN 1.016 nan 8.190 nan 0.000 0.447 92 G N 3.161 111.929 108.800 -0.053 0.000 2.707 92 G HA2 0.324 4.280 3.960 -0.007 0.000 0.686 92 G HA3 0.324 4.280 3.960 -0.007 0.000 0.686 92 G C -0.211 174.657 174.900 -0.052 0.000 1.315 92 G CA -0.377 44.699 45.100 -0.041 0.000 0.832 92 G HN 1.655 nan 8.290 nan 0.000 0.573 93 A N -0.083 122.716 122.820 -0.035 0.000 2.454 93 A HA 0.710 5.026 4.320 -0.007 0.000 0.260 93 A C 0.424 177.980 177.584 -0.046 0.000 1.106 93 A CA 0.916 52.930 52.037 -0.038 0.000 0.780 93 A CB -0.021 18.965 19.000 -0.023 0.000 1.044 93 A HN 2.159 nan 8.150 nan 0.000 0.498 94 L N 1.251 122.441 121.223 -0.056 0.000 2.301 94 L HA 0.864 5.200 4.340 -0.007 0.000 0.264 94 L C 0.381 177.230 176.870 -0.034 0.000 1.016 94 L CA -0.899 53.910 54.840 -0.052 0.000 0.821 94 L CB 0.779 42.789 42.059 -0.081 0.000 1.346 94 L HN 0.593 nan 8.230 nan 0.000 0.429 95 S N -0.884 114.804 115.700 -0.021 0.000 2.652 95 S HA 0.367 4.833 4.470 -0.007 0.000 0.270 95 S C 0.849 175.447 174.600 -0.004 0.000 1.243 95 S CA -0.278 57.916 58.200 -0.010 0.000 0.999 95 S CB 1.069 64.267 63.200 -0.003 0.000 0.973 95 S HN 0.832 nan 8.310 nan 0.000 0.544 96 K N 1.049 121.449 120.400 0.001 0.000 2.074 96 K HA -0.121 4.195 4.320 -0.007 0.000 0.209 96 K C 2.018 178.634 176.600 0.027 0.000 1.048 96 K CA 1.649 57.942 56.287 0.010 0.000 0.926 96 K CB -1.154 31.355 32.500 0.014 0.000 0.713 96 K HN 0.832 nan 8.250 nan 0.000 0.444 97 G N 0.491 109.308 108.800 0.027 0.000 2.404 97 G HA2 -0.257 3.699 3.960 -0.007 0.000 0.215 97 G HA3 -0.257 3.699 3.960 -0.007 0.000 0.215 97 G C 1.283 176.210 174.900 0.046 0.000 1.174 97 G CA 0.527 45.649 45.100 0.038 0.000 0.780 97 G HN 0.398 nan 8.290 nan 0.000 0.537 98 Q N -0.678 119.143 119.800 0.035 0.000 2.226 98 Q HA -0.011 4.325 4.340 -0.007 0.000 0.204 98 Q C 2.420 178.467 176.000 0.078 0.000 0.975 98 Q CA 0.737 56.566 55.803 0.045 0.000 0.866 98 Q CB -0.155 28.591 28.738 0.015 0.000 0.915 98 Q HN 0.420 nan 8.270 nan 0.000 0.440 99 L N 0.946 122.204 121.223 0.058 0.000 2.072 99 L HA -0.102 4.234 4.340 -0.007 0.000 0.205 99 L C 1.883 178.810 176.870 0.095 0.000 1.079 99 L CA 1.778 56.670 54.840 0.088 0.000 0.752 99 L CB -0.243 41.826 42.059 0.016 0.000 0.906 99 L HN -0.060 nan 8.230 nan 0.000 0.436 100 K N -0.293 120.139 120.400 0.053 0.000 2.032 100 K HA -0.201 4.115 4.320 -0.007 0.000 0.209 100 K C 1.955 178.609 176.600 0.091 0.000 1.048 100 K CA 2.034 58.364 56.287 0.071 0.000 0.927 100 K CB -0.148 32.435 32.500 0.138 0.000 0.712 100 K HN 0.456 nan 8.250 nan 0.000 0.441 101 E N 0.015 120.273 120.200 0.096 0.000 2.085 101 E HA -0.221 4.125 4.350 -0.007 0.000 0.194 101 E C 1.851 178.506 176.600 0.091 0.000 0.994 101 E CA 1.341 57.792 56.400 0.086 0.000 0.801 101 E CB -0.235 29.514 29.700 0.082 0.000 0.743 101 E HN 0.260 nan 8.360 nan 0.000 0.453 102 F N 1.553 121.495 119.950 -0.013 0.000 2.126 102 F HA -0.186 4.338 4.527 -0.004 0.000 0.299 102 F C 1.760 177.543 175.800 -0.027 0.000 1.096 102 F CA 1.358 59.345 58.000 -0.022 0.000 1.255 102 F CB -0.200 38.780 39.000 -0.033 0.000 0.997 102 F HN -0.096 nan 8.300 nan 0.000 0.479 103 L N 0.015 121.061 121.223 -0.295 0.000 1.993 103 L HA -0.189 4.147 4.340 -0.007 0.000 0.206 103 L C 2.412 179.164 176.870 -0.198 0.000 1.074 103 L CA 1.491 56.099 54.840 -0.387 0.000 0.746 103 L CB -1.042 40.833 42.059 -0.306 0.000 0.896 103 L HN 0.042 nan 8.230 nan 0.000 0.435 104 D N 0.583 120.969 120.400 -0.022 0.000 2.126 104 D HA -0.259 4.377 4.640 -0.007 0.000 0.190 104 D C 2.161 178.443 176.300 -0.029 0.000 1.001 104 D CA 1.823 55.846 54.000 0.039 0.000 0.841 104 D CB -0.212 40.637 40.800 0.082 0.000 0.949 104 D HN 0.365 nan 8.370 nan 0.000 0.446 105 A N 0.773 123.561 122.820 -0.054 0.000 1.917 105 A HA -0.251 4.065 4.320 -0.007 0.000 0.219 105 A C 1.992 179.524 177.584 -0.087 0.000 1.182 105 A CA 2.143 54.147 52.037 -0.055 0.000 0.633 105 A CB -0.668 18.309 19.000 -0.038 0.000 0.819 105 A HN 0.243 nan 8.150 nan 0.000 0.448 106 N N -0.619 117.983 118.700 -0.164 0.000 2.336 106 N HA 0.137 4.873 4.740 -0.007 0.000 0.177 106 N C 1.552 176.990 175.510 -0.120 0.000 1.018 106 N CA 0.719 53.669 53.050 -0.166 0.000 0.878 106 N CB -0.242 38.076 38.487 -0.280 0.000 0.997 106 N HN 0.414 nan 8.380 nan 0.000 0.433 107 L N 0.840 121.993 121.223 -0.116 0.000 1.955 107 L HA -0.121 4.215 4.340 -0.007 0.000 0.213 107 L C 1.093 177.944 176.870 -0.032 0.000 1.072 107 L CA 0.868 55.674 54.840 -0.056 0.000 0.755 107 L CB -0.838 41.216 42.059 -0.009 0.000 0.888 107 L HN 0.209 nan 8.230 nan 0.000 0.432 108 A N 0.000 122.806 122.820 -0.023 0.000 2.254 108 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 108 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 108 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486