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 2dwe_1_C DATA FIRST_RESID 22 DATA SEQUENCE SALHWRAAGA ATVLLVIVLL AGSYLAVLAE RGAPGAQLIT YPRALWWSVE DATA SEQUENCE TATTVGYGDL YPVTLWGRCV AVVVMVAGIT SFGLVTAALA TWFVGREQER DATA SEQUENCE RGH 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 22 S HA 0.000 nan 4.470 nan 0.000 0.327 22 S C 0.000 174.600 174.600 -0.000 0.000 1.055 22 S CA 0.000 58.206 58.200 0.010 0.000 1.107 22 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 23 A N 3.396 126.211 122.820 -0.009 0.000 2.425 23 A HA 0.530 4.850 4.320 -0.000 0.000 0.242 23 A C 1.372 178.816 177.584 -0.233 0.000 1.077 23 A CA -0.273 51.670 52.037 -0.157 0.000 0.781 23 A CB 0.080 18.835 19.000 -0.409 0.000 1.020 23 A HN 1.399 nan 8.150 nan 0.000 0.494 24 L N 1.688 122.812 121.223 -0.165 0.000 1.989 24 L HA -0.201 4.139 4.340 -0.000 0.000 0.211 24 L C 2.377 179.153 176.870 -0.158 0.000 1.071 24 L CA 3.168 57.946 54.840 -0.104 0.000 0.749 24 L CB -1.424 40.619 42.059 -0.027 0.000 0.890 24 L HN 0.964 nan 8.230 nan 0.000 0.431 25 H N -3.633 115.304 119.070 -0.222 0.000 2.390 25 H HA -0.221 4.335 4.556 -0.000 0.000 0.298 25 H C 1.884 177.044 175.328 -0.281 0.000 1.106 25 H CA 1.946 57.791 56.048 -0.338 0.000 1.297 25 H CB -1.299 28.126 29.762 -0.561 0.000 1.375 25 H HN 0.519 nan 8.280 nan 0.000 0.509 26 W N 0.970 122.048 121.300 -0.370 0.000 2.418 26 W HA 0.017 4.677 4.660 -0.000 0.000 0.292 26 W C 2.240 178.662 176.519 -0.162 0.000 1.213 26 W CA -0.328 56.871 57.345 -0.242 0.000 1.283 26 W CB 0.154 29.422 29.460 -0.318 0.000 1.119 26 W HN 0.021 nan 8.180 nan 0.000 0.542 27 R N 0.458 120.988 120.500 0.049 0.000 2.092 27 R HA -0.052 4.288 4.340 -0.000 0.000 0.231 27 R C 2.186 178.489 176.300 0.005 0.000 1.119 27 R CA 1.476 57.586 56.100 0.016 0.000 0.970 27 R CB -1.596 28.696 30.300 -0.014 0.000 0.864 27 R HN 0.200 nan 8.270 nan 0.000 0.440 28 A N 1.056 123.870 122.820 -0.009 0.000 1.898 28 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 28 A C 2.362 179.943 177.584 -0.005 0.000 1.181 28 A CA 1.747 53.776 52.037 -0.014 0.000 0.620 28 A CB -0.623 18.363 19.000 -0.024 0.000 0.819 28 A HN 0.313 nan 8.150 nan 0.000 0.442 29 A N -0.272 122.566 122.820 0.029 0.000 1.851 29 A HA 0.079 4.399 4.320 -0.000 0.000 0.216 29 A C 2.478 180.067 177.584 0.008 0.000 1.195 29 A CA 2.153 54.215 52.037 0.042 0.000 0.622 29 A CB -1.588 17.511 19.000 0.165 0.000 0.831 29 A HN 0.767 nan 8.150 nan 0.000 0.444 30 G N -0.531 108.282 108.800 0.023 0.000 2.514 30 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.217 30 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.217 30 G C 1.834 176.718 174.900 -0.026 0.000 1.198 30 G CA 2.049 47.143 45.100 -0.009 0.000 0.780 30 G HN 0.945 nan 8.290 nan 0.000 0.565 31 A N 1.215 124.022 122.820 -0.021 0.000 1.892 31 A HA 0.099 4.419 4.320 -0.000 0.000 0.218 31 A C 2.865 180.425 177.584 -0.040 0.000 1.188 31 A CA 2.815 54.835 52.037 -0.027 0.000 0.631 31 A CB -0.999 17.988 19.000 -0.022 0.000 0.822 31 A HN 1.033 nan 8.150 nan 0.000 0.447 32 A N -1.248 121.543 122.820 -0.048 0.000 1.908 32 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 32 A C 2.309 179.832 177.584 -0.101 0.000 1.181 32 A CA 2.418 54.411 52.037 -0.072 0.000 0.627 32 A CB -1.295 17.656 19.000 -0.082 0.000 0.818 32 A HN 0.464 nan 8.150 nan 0.000 0.445 33 T N -0.665 113.828 114.554 -0.102 0.000 2.821 33 T HA -0.078 4.272 4.350 -0.000 0.000 0.267 33 T C 1.861 176.513 174.700 -0.079 0.000 1.046 33 T CA 1.398 63.427 62.100 -0.118 0.000 1.139 33 T CB -0.319 68.491 68.868 -0.098 0.000 0.871 33 T HN 0.150 nan 8.240 nan 0.000 0.454 34 V N 1.746 121.627 119.914 -0.056 0.000 2.307 34 V HA -0.098 4.022 4.120 -0.000 0.000 0.245 34 V C 2.438 178.510 176.094 -0.037 0.000 1.045 34 V CA 1.485 63.761 62.300 -0.040 0.000 1.024 34 V CB -0.642 31.162 31.823 -0.032 0.000 0.651 34 V HN 0.459 nan 8.190 nan 0.000 0.449 35 L N -0.667 120.532 121.223 -0.040 0.000 2.131 35 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 35 L C 2.442 179.292 176.870 -0.034 0.000 1.092 35 L CA 1.077 55.898 54.840 -0.032 0.000 0.759 35 L CB -0.775 41.265 42.059 -0.031 0.000 0.903 35 L HN 0.343 nan 8.230 nan 0.000 0.435 36 L N -0.219 120.970 121.223 -0.057 0.000 2.056 36 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 36 L C 2.374 179.223 176.870 -0.035 0.000 1.078 36 L CA 1.572 56.375 54.840 -0.061 0.000 0.749 36 L CB -0.419 41.566 42.059 -0.123 0.000 0.901 36 L HN -0.082 nan 8.230 nan 0.000 0.433 37 V N 0.071 119.965 119.914 -0.033 0.000 2.490 37 V HA -0.275 3.845 4.120 -0.000 0.000 0.250 37 V C 2.552 178.648 176.094 0.003 0.000 1.061 37 V CA 1.450 63.745 62.300 -0.009 0.000 1.064 37 V CB -0.651 31.166 31.823 -0.009 0.000 0.670 37 V HN 0.376 nan 8.190 nan 0.000 0.461 38 I N -0.278 120.290 120.570 -0.005 0.000 2.163 38 I HA -0.161 4.009 4.170 -0.000 0.000 0.240 38 I C 2.521 178.649 176.117 0.018 0.000 1.081 38 I CA 1.432 62.733 61.300 0.002 0.000 1.353 38 I CB -1.319 36.677 38.000 -0.006 0.000 1.054 38 I HN 0.152 nan 8.210 nan 0.000 0.407 39 V N 1.306 121.230 119.914 0.016 0.000 2.324 39 V HA -0.275 3.845 4.120 -0.000 0.000 0.250 39 V C 2.688 178.813 176.094 0.051 0.000 1.060 39 V CA 1.548 63.867 62.300 0.032 0.000 1.042 39 V CB -0.545 31.288 31.823 0.017 0.000 0.650 39 V HN 0.335 nan 8.190 nan 0.000 0.450 40 L N -0.965 120.279 121.223 0.035 0.000 2.012 40 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 40 L C 2.412 179.343 176.870 0.103 0.000 1.073 40 L CA 1.691 56.561 54.840 0.050 0.000 0.748 40 L CB -0.633 41.449 42.059 0.038 0.000 0.891 40 L HN 0.305 nan 8.230 nan 0.000 0.431 41 L N -0.429 120.846 121.223 0.087 0.000 2.005 41 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 41 L C 2.924 179.875 176.870 0.134 0.000 1.072 41 L CA 1.232 56.133 54.840 0.101 0.000 0.744 41 L CB -0.821 41.266 42.059 0.047 0.000 0.895 41 L HN 0.230 nan 8.230 nan 0.000 0.433 42 A N 0.446 123.329 122.820 0.104 0.000 1.902 42 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 42 A C 2.408 180.126 177.584 0.223 0.000 1.181 42 A CA 1.784 53.899 52.037 0.131 0.000 0.623 42 A CB -1.332 17.716 19.000 0.081 0.000 0.818 42 A HN 0.454 nan 8.150 nan 0.000 0.443 43 G N -0.676 108.247 108.800 0.205 0.000 2.418 43 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.217 43 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.217 43 G C 1.825 176.946 174.900 0.368 0.000 1.158 43 G CA 1.348 46.612 45.100 0.273 0.000 0.771 43 G HN 0.494 nan 8.290 nan 0.000 0.545 44 S N -0.294 115.618 115.700 0.352 0.000 2.356 44 S HA -0.157 4.313 4.470 -0.000 0.000 0.223 44 S C 1.969 176.805 174.600 0.394 0.000 1.032 44 S CA 1.319 59.756 58.200 0.396 0.000 1.005 44 S CB -0.477 62.934 63.200 0.353 0.000 0.867 44 S HN 0.530 nan 8.310 nan 0.000 0.449 45 Y N 2.123 122.572 120.300 0.248 0.000 2.145 45 Y HA -0.061 4.489 4.550 -0.000 0.000 0.286 45 Y C 1.910 177.943 175.900 0.221 0.000 1.145 45 Y CA 1.330 59.581 58.100 0.252 0.000 1.148 45 Y CB -0.363 38.145 38.460 0.081 0.000 0.981 45 Y HN 0.126 nan 8.280 nan 0.000 0.507 46 L N -0.437 120.950 121.223 0.273 0.000 2.141 46 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 46 L C 2.750 179.655 176.870 0.057 0.000 1.094 46 L CA 0.915 55.840 54.840 0.141 0.000 0.763 46 L CB -0.904 41.273 42.059 0.197 0.000 0.908 46 L HN 0.335 nan 8.230 nan 0.000 0.437 47 A N -0.162 122.706 122.820 0.081 0.000 1.877 47 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 47 A C 2.355 179.862 177.584 -0.127 0.000 1.186 47 A CA 1.730 53.733 52.037 -0.058 0.000 0.620 47 A CB -0.824 18.058 19.000 -0.196 0.000 0.822 47 A HN 0.160 nan 8.150 nan 0.000 0.443 48 V N -0.268 119.573 119.914 -0.121 0.000 2.343 48 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 48 V C 2.499 178.480 176.094 -0.189 0.000 1.051 48 V CA 1.996 64.166 62.300 -0.216 0.000 1.036 48 V CB -0.753 30.843 31.823 -0.378 0.000 0.654 48 V HN 0.585 nan 8.190 nan 0.000 0.451 49 L N 0.576 121.689 121.223 -0.183 0.000 2.127 49 L HA -0.095 4.245 4.340 -0.000 0.000 0.211 49 L C 2.278 179.093 176.870 -0.091 0.000 1.089 49 L CA 2.349 57.089 54.840 -0.166 0.000 0.757 49 L CB -0.778 41.149 42.059 -0.220 0.000 0.899 49 L HN 0.246 nan 8.230 nan 0.000 0.434 50 A N -1.606 121.182 122.820 -0.053 0.000 1.975 50 A HA -0.006 4.314 4.320 -0.000 0.000 0.215 50 A C 2.099 179.687 177.584 0.006 0.000 1.170 50 A CA 0.822 52.873 52.037 0.024 0.000 0.656 50 A CB -0.263 18.800 19.000 0.104 0.000 0.821 50 A HN 0.442 nan 8.150 nan 0.000 0.449 51 E N 0.434 120.592 120.200 -0.069 0.000 2.122 51 E HA -0.002 4.348 4.350 -0.000 0.000 0.190 51 E C 0.411 176.959 176.600 -0.085 0.000 0.977 51 E CA 0.099 56.443 56.400 -0.093 0.000 0.820 51 E CB -0.171 29.427 29.700 -0.168 0.000 0.770 51 E HN 0.475 nan 8.360 nan 0.000 0.462 52 R N 0.199 120.639 120.500 -0.099 0.000 2.585 52 R HA 0.138 4.478 4.340 -0.000 0.000 0.275 52 R C 1.024 177.294 176.300 -0.051 0.000 1.018 52 R CA 0.989 57.037 56.100 -0.087 0.000 1.072 52 R CB 0.256 30.497 30.300 -0.100 0.000 0.953 52 R HN 0.356 nan 8.270 nan 0.000 0.419 53 G N 0.933 109.708 108.800 -0.042 0.000 2.259 53 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 53 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 53 G C -0.070 174.820 174.900 -0.017 0.000 1.001 53 G CA -0.145 44.941 45.100 -0.022 0.000 0.627 53 G HN 0.818 nan 8.290 nan 0.000 0.501 54 A N 1.602 124.407 122.820 -0.026 0.000 2.253 54 A HA 0.754 5.074 4.320 -0.000 0.000 0.316 54 A C -1.995 175.568 177.584 -0.035 0.000 1.327 54 A CA -1.176 50.846 52.037 -0.024 0.000 0.917 54 A CB 0.510 19.494 19.000 -0.025 0.000 1.162 54 A HN 0.133 nan 8.150 nan 0.000 0.535 55 P HA 0.247 nan 4.420 nan 0.000 0.264 55 P C 1.196 178.476 177.300 -0.032 0.000 1.183 55 P CA 1.912 64.995 63.100 -0.028 0.000 0.763 55 P CB 0.713 32.402 31.700 -0.018 0.000 0.807 56 G N 1.568 110.345 108.800 -0.039 0.000 2.199 56 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.254 56 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.254 56 G C 0.482 175.337 174.900 -0.074 0.000 0.982 56 G CA 0.008 45.082 45.100 -0.044 0.000 0.632 56 G HN 0.867 nan 8.290 nan 0.000 0.529 57 A N -0.222 122.546 122.820 -0.085 0.000 2.462 57 A HA 0.642 4.962 4.320 -0.000 0.000 0.243 57 A C 1.038 178.532 177.584 -0.150 0.000 1.076 57 A CA 1.325 53.285 52.037 -0.128 0.000 0.773 57 A CB 0.353 19.282 19.000 -0.119 0.000 1.010 57 A HN 0.520 nan 8.150 nan 0.000 0.493 58 Q N 0.582 120.258 119.800 -0.207 0.000 2.280 58 Q HA 0.131 4.471 4.340 -0.000 0.000 0.244 58 Q C 0.010 175.890 176.000 -0.199 0.000 0.847 58 Q CA -0.207 55.484 55.803 -0.188 0.000 0.945 58 Q CB 0.357 28.973 28.738 -0.203 0.000 1.115 58 Q HN 0.631 nan 8.270 nan 0.000 0.513 59 L N 2.533 123.592 121.223 -0.272 0.000 2.533 59 L HA 0.173 4.513 4.340 -0.000 0.000 0.239 59 L C 0.406 177.124 176.870 -0.254 0.000 1.376 59 L CA 0.506 55.162 54.840 -0.306 0.000 1.240 59 L CB -0.327 41.411 42.059 -0.535 0.000 1.487 59 L HN 0.206 nan 8.230 nan 0.000 0.419 60 I N -2.059 118.388 120.570 -0.205 0.000 4.081 60 I HA 0.354 4.524 4.170 -0.000 0.000 0.333 60 I C -0.137 175.809 176.117 -0.285 0.000 1.413 60 I CA -0.109 61.056 61.300 -0.225 0.000 1.110 60 I CB 0.138 38.033 38.000 -0.176 0.000 1.082 60 I HN 0.318 nan 8.210 nan 0.000 0.402 61 T N -3.597 110.801 114.554 -0.260 0.000 2.900 61 T HA 0.462 4.812 4.350 -0.000 0.000 0.295 61 T C 0.312 174.863 174.700 -0.247 0.000 1.044 61 T CA -0.520 61.397 62.100 -0.306 0.000 0.995 61 T CB 1.595 70.388 68.868 -0.125 0.000 1.072 61 T HN 0.144 nan 8.240 nan 0.000 0.473 62 Y N 1.028 121.359 120.300 0.051 0.000 2.114 62 Y HA 0.002 4.552 4.550 -0.000 0.000 0.284 62 Y C -0.597 175.377 175.900 0.124 0.000 1.143 62 Y CA 1.299 59.454 58.100 0.092 0.000 1.135 62 Y CB -2.016 36.503 38.460 0.099 0.000 0.980 62 Y HN 0.504 nan 8.280 nan 0.000 0.499 63 P HA -0.267 nan 4.420 nan 0.000 0.214 63 P C 1.162 178.596 177.300 0.224 0.000 1.169 63 P CA 2.562 65.779 63.100 0.195 0.000 0.908 63 P CB -0.179 31.598 31.700 0.129 0.000 0.791 64 R N -0.440 120.179 120.500 0.199 0.000 2.148 64 R HA 0.085 4.425 4.340 -0.000 0.000 0.223 64 R C 2.114 178.638 176.300 0.372 0.000 1.088 64 R CA 1.420 57.695 56.100 0.292 0.000 0.985 64 R CB -1.354 29.074 30.300 0.213 0.000 0.880 64 R HN 0.031 nan 8.270 nan 0.000 0.451 65 A N 2.057 125.044 122.820 0.277 0.000 1.933 65 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 65 A C 2.163 180.026 177.584 0.464 0.000 1.175 65 A CA 1.218 53.462 52.037 0.345 0.000 0.628 65 A CB -0.446 18.691 19.000 0.228 0.000 0.814 65 A HN 0.340 nan 8.150 nan 0.000 0.444 66 L N -0.757 120.690 121.223 0.373 0.000 2.131 66 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 66 L C 2.189 179.262 176.870 0.338 0.000 1.092 66 L CA 1.997 57.028 54.840 0.319 0.000 0.759 66 L CB -0.723 41.496 42.059 0.266 0.000 0.903 66 L HN 0.720 nan 8.230 nan 0.000 0.435 67 W N -1.063 120.348 121.300 0.185 0.000 2.381 67 W HA -0.261 4.399 4.660 -0.000 0.000 0.301 67 W C 2.174 178.796 176.519 0.171 0.000 1.205 67 W CA 0.931 58.370 57.345 0.157 0.000 1.285 67 W CB -0.694 28.858 29.460 0.153 0.000 1.133 67 W HN 0.447 nan 8.180 nan 0.000 0.521 68 W N 2.928 124.203 121.300 -0.042 0.000 2.358 68 W HA -0.253 4.407 4.660 -0.000 0.000 0.303 68 W C 2.855 179.292 176.519 -0.138 0.000 1.208 68 W CA 3.573 60.808 57.345 -0.183 0.000 1.274 68 W CB -0.802 28.642 29.460 -0.028 0.000 1.138 68 W HN -0.064 nan 8.180 nan 0.000 0.515 69 S N 0.029 115.515 115.700 -0.357 0.000 2.382 69 S HA -0.223 4.247 4.470 -0.000 0.000 0.228 69 S C 1.784 176.105 174.600 -0.464 0.000 1.027 69 S CA 1.768 59.578 58.200 -0.650 0.000 0.991 69 S CB -1.139 61.997 63.200 -0.107 0.000 0.823 69 S HN 0.159 nan 8.310 nan 0.000 0.469 70 V N 3.770 123.529 119.914 -0.258 0.000 2.295 70 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 70 V C 2.780 178.677 176.094 -0.328 0.000 1.049 70 V CA 2.151 64.344 62.300 -0.178 0.000 1.024 70 V CB -1.045 30.782 31.823 0.007 0.000 0.648 70 V HN 0.811 nan 8.190 nan 0.000 0.447 71 E N -0.350 119.510 120.200 -0.568 0.000 2.478 71 E HA -0.135 4.215 4.350 -0.000 0.000 0.198 71 E C 1.757 178.053 176.600 -0.507 0.000 1.046 71 E CA 1.390 57.430 56.400 -0.601 0.000 0.870 71 E CB -0.323 28.880 29.700 -0.828 0.000 0.818 71 E HN 0.549 nan 8.360 nan 0.000 0.527 72 T N 0.690 114.897 114.554 -0.579 0.000 2.953 72 T HA 0.139 4.489 4.350 -0.000 0.000 0.247 72 T C 2.031 176.540 174.700 -0.319 0.000 1.029 72 T CA 0.728 62.521 62.100 -0.512 0.000 1.144 72 T CB -0.032 68.327 68.868 -0.847 0.000 0.870 72 T HN 0.342 nan 8.240 nan 0.000 0.446 73 A N 1.964 124.618 122.820 -0.277 0.000 1.972 73 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 73 A C 2.438 180.005 177.584 -0.028 0.000 1.169 73 A CA 2.058 54.034 52.037 -0.102 0.000 0.635 73 A CB -1.034 17.944 19.000 -0.037 0.000 0.810 73 A HN 0.600 nan 8.150 nan 0.000 0.446 74 T N -3.909 110.572 114.554 -0.122 0.000 3.100 74 T HA 0.145 4.495 4.350 -0.000 0.000 0.253 74 T C 1.067 175.619 174.700 -0.247 0.000 1.118 74 T CA 1.557 63.527 62.100 -0.216 0.000 1.058 74 T CB -0.654 68.062 68.868 -0.252 0.000 0.953 74 T HN 1.487 nan 8.240 nan 0.000 0.515 75 T N -1.536 112.888 114.554 -0.217 0.000 6.974 75 T HA -0.270 4.080 4.350 -0.000 0.000 0.287 75 T C 1.145 175.700 174.700 -0.241 0.000 2.146 75 T CA 0.766 62.746 62.100 -0.199 0.000 3.451 75 T CB -2.718 66.060 68.868 -0.149 0.000 1.630 75 T HN 0.370 nan 8.240 nan 0.000 1.173 76 V N 1.747 121.467 119.914 -0.323 0.000 2.407 76 V HA 0.171 4.291 4.120 -0.000 0.000 0.248 76 V C 2.547 178.361 176.094 -0.466 0.000 1.055 76 V CA 1.796 63.837 62.300 -0.433 0.000 1.049 76 V CB -1.513 29.948 31.823 -0.604 0.000 0.662 76 V HN 1.736 nan 8.190 nan 0.000 0.455 77 G N -0.479 108.080 108.800 -0.402 0.000 2.266 77 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.269 77 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.269 77 G C 0.280 175.091 174.900 -0.149 0.000 0.863 77 G CA 0.974 45.929 45.100 -0.242 0.000 1.268 77 G HN 0.580 nan 8.290 nan 0.000 0.426 78 Y N -0.155 120.136 120.300 -0.015 0.000 2.193 78 Y HA 0.029 4.579 4.550 -0.000 0.000 0.285 78 Y C 2.651 178.606 175.900 0.093 0.000 1.166 78 Y CA 1.531 59.662 58.100 0.051 0.000 1.181 78 Y CB 0.070 38.590 38.460 0.100 0.000 0.976 78 Y HN 1.100 nan 8.280 nan 0.000 0.520 79 G N -0.343 108.636 108.800 0.298 0.000 2.179 79 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.220 79 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.220 79 G C 0.579 175.709 174.900 0.383 0.000 0.990 79 G CA 0.422 45.718 45.100 0.326 0.000 0.646 79 G HN 0.477 nan 8.290 nan 0.000 0.517 80 D N 0.072 120.668 120.400 0.327 0.000 2.277 80 D HA 0.181 4.821 4.640 -0.000 0.000 0.208 80 D C 1.055 177.455 176.300 0.167 0.000 0.962 80 D CA 0.810 54.956 54.000 0.243 0.000 0.865 80 D CB 0.251 41.209 40.800 0.264 0.000 0.939 80 D HN 0.545 nan 8.370 nan 0.000 0.510 81 L N -0.517 120.838 121.223 0.219 0.000 2.505 81 L HA 0.514 4.854 4.340 -0.000 0.000 0.259 81 L C -1.631 175.345 176.870 0.176 0.000 0.952 81 L CA -1.410 53.452 54.840 0.036 0.000 0.840 81 L CB 2.203 44.346 42.059 0.141 0.000 1.358 81 L HN 0.044 nan 8.230 nan 0.000 0.409 82 Y N 1.146 121.426 120.300 -0.033 0.000 2.638 82 Y HA 0.626 5.176 4.550 -0.000 0.000 0.334 82 Y C -3.151 172.623 175.900 -0.210 0.000 1.182 82 Y CA -2.128 55.948 58.100 -0.039 0.000 1.102 82 Y CB 0.540 39.065 38.460 0.108 0.000 1.343 82 Y HN 0.275 nan 8.280 nan 0.000 0.463 83 P HA 0.262 nan 4.420 nan 0.000 0.277 83 P C 0.300 177.635 177.300 0.057 0.000 1.240 83 P CA -0.275 62.740 63.100 -0.141 0.000 0.798 83 P CB 2.420 34.018 31.700 -0.170 0.000 0.979 84 V N -1.569 118.342 119.914 -0.005 0.000 3.556 84 V HA 0.163 4.283 4.120 -0.000 0.000 0.287 84 V C 0.866 176.959 176.094 -0.002 0.000 1.422 84 V CA 0.479 62.803 62.300 0.040 0.000 1.038 84 V CB -0.629 31.213 31.823 0.032 0.000 0.850 84 V HN 0.661 nan 8.190 nan 0.000 0.437 85 T N -1.967 112.574 114.554 -0.022 0.000 2.934 85 T HA 0.542 4.892 4.350 -0.000 0.000 0.283 85 T C 0.850 175.508 174.700 -0.071 0.000 1.005 85 T CA 0.061 62.142 62.100 -0.033 0.000 1.041 85 T CB 2.343 71.218 68.868 0.011 0.000 1.042 85 T HN 0.125 nan 8.240 nan 0.000 0.505 86 L N 0.443 121.557 121.223 -0.181 0.000 2.012 86 L HA 0.108 4.448 4.340 -0.000 0.000 0.210 86 L C 2.141 178.822 176.870 -0.315 0.000 1.073 86 L CA 1.545 56.186 54.840 -0.331 0.000 0.748 86 L CB -1.246 40.466 42.059 -0.578 0.000 0.891 86 L HN 0.867 nan 8.230 nan 0.000 0.431 87 W N -0.266 121.037 121.300 0.005 0.000 2.388 87 W HA 0.026 4.686 4.660 -0.000 0.000 0.294 87 W C 2.450 178.977 176.519 0.014 0.000 1.212 87 W CA 0.765 58.117 57.345 0.012 0.000 1.271 87 W CB -0.922 28.541 29.460 0.004 0.000 1.126 87 W HN 0.307 nan 8.180 nan 0.000 0.535 88 G N 0.690 109.585 108.800 0.160 0.000 2.421 88 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 88 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 88 G C 1.493 176.450 174.900 0.095 0.000 1.171 88 G CA 0.912 46.051 45.100 0.066 0.000 0.775 88 G HN 0.169 nan 8.290 nan 0.000 0.543 89 R N -0.752 119.789 120.500 0.069 0.000 2.096 89 R HA -0.044 4.296 4.340 -0.000 0.000 0.235 89 R C 2.682 179.049 176.300 0.113 0.000 1.127 89 R CA 1.241 57.395 56.100 0.089 0.000 0.968 89 R CB -0.678 29.639 30.300 0.029 0.000 0.861 89 R HN 0.378 nan 8.270 nan 0.000 0.440 90 C N -0.281 119.080 119.300 0.101 0.000 2.432 90 C HA -0.078 4.382 4.460 -0.000 0.000 0.277 90 C C 2.646 177.742 174.990 0.177 0.000 1.249 90 C CA 0.574 59.670 59.018 0.130 0.000 1.725 90 C CB -0.597 27.249 27.740 0.178 0.000 2.028 90 C HN 0.317 nan 8.230 nan 0.000 0.477 91 V N 1.267 121.312 119.914 0.219 0.000 2.332 91 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 91 V C 2.692 178.958 176.094 0.287 0.000 1.055 91 V CA 2.264 64.711 62.300 0.245 0.000 1.038 91 V CB -1.239 30.742 31.823 0.264 0.000 0.651 91 V HN 0.618 nan 8.190 nan 0.000 0.450 92 A N -0.351 122.684 122.820 0.357 0.000 1.908 92 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 92 A C 2.397 180.086 177.584 0.175 0.000 1.181 92 A CA 2.235 54.509 52.037 0.394 0.000 0.627 92 A CB -0.727 18.552 19.000 0.464 0.000 0.818 92 A HN 0.354 nan 8.150 nan 0.000 0.445 93 V N -0.419 119.579 119.914 0.139 0.000 2.295 93 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 93 V C 2.586 178.719 176.094 0.065 0.000 1.049 93 V CA 2.012 64.361 62.300 0.081 0.000 1.024 93 V CB -0.782 31.082 31.823 0.069 0.000 0.648 93 V HN 0.392 nan 8.190 nan 0.000 0.447 94 V N -0.233 119.732 119.914 0.084 0.000 2.287 94 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 94 V C 2.422 178.541 176.094 0.042 0.000 1.053 94 V CA 2.018 64.357 62.300 0.066 0.000 1.027 94 V CB -0.535 31.340 31.823 0.086 0.000 0.646 94 V HN 0.416 nan 8.190 nan 0.000 0.447 95 V N -0.465 119.472 119.914 0.039 0.000 2.343 95 V HA -0.348 3.772 4.120 -0.000 0.000 0.247 95 V C 2.356 178.421 176.094 -0.049 0.000 1.051 95 V CA 2.475 64.759 62.300 -0.025 0.000 1.036 95 V CB -0.649 31.107 31.823 -0.111 0.000 0.654 95 V HN 0.463 nan 8.190 nan 0.000 0.451 96 M N -0.626 118.950 119.600 -0.040 0.000 2.067 96 M HA -0.160 4.320 4.480 -0.000 0.000 0.260 96 M C 2.238 178.533 176.300 -0.008 0.000 1.069 96 M CA 1.736 57.012 55.300 -0.040 0.000 1.117 96 M CB -0.633 31.953 32.600 -0.024 0.000 1.334 96 M HN 0.211 nan 8.290 nan 0.000 0.407 97 V N 0.450 120.367 119.914 0.006 0.000 2.343 97 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 97 V C 2.651 178.753 176.094 0.014 0.000 1.051 97 V CA 2.019 64.327 62.300 0.013 0.000 1.036 97 V CB -1.233 30.600 31.823 0.017 0.000 0.654 97 V HN 0.536 nan 8.190 nan 0.000 0.451 98 A N 0.377 123.203 122.820 0.009 0.000 1.933 98 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 98 A C 2.387 179.973 177.584 0.004 0.000 1.175 98 A CA 1.989 54.026 52.037 0.000 0.000 0.628 98 A CB -1.120 17.877 19.000 -0.005 0.000 0.814 98 A HN 0.528 nan 8.150 nan 0.000 0.444 99 G N -0.052 108.766 108.800 0.031 0.000 2.404 99 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.214 99 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.214 99 G C 1.535 176.570 174.900 0.225 0.000 1.189 99 G CA 1.015 46.190 45.100 0.124 0.000 0.789 99 G HN 0.448 nan 8.290 nan 0.000 0.533 100 I N 0.699 121.342 120.570 0.122 0.000 2.163 100 I HA -0.183 3.987 4.170 -0.000 0.000 0.243 100 I C 2.992 179.173 176.117 0.107 0.000 1.085 100 I CA 1.504 62.869 61.300 0.109 0.000 1.347 100 I CB -0.429 37.595 38.000 0.039 0.000 1.044 100 I HN 0.095 nan 8.210 nan 0.000 0.408 101 T N -0.245 114.344 114.554 0.058 0.000 2.777 101 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 101 T C 2.153 176.861 174.700 0.013 0.000 1.040 101 T CA 1.687 63.805 62.100 0.030 0.000 1.141 101 T CB -0.060 68.814 68.868 0.011 0.000 0.868 101 T HN 0.268 nan 8.240 nan 0.000 0.444 102 S N 0.676 116.364 115.700 -0.020 0.000 2.355 102 S HA -0.001 4.469 4.470 -0.000 0.000 0.222 102 S C 1.670 176.185 174.600 -0.142 0.000 1.031 102 S CA 1.059 59.186 58.200 -0.121 0.000 0.993 102 S CB -0.455 62.602 63.200 -0.239 0.000 0.859 102 S HN 0.471 nan 8.310 nan 0.000 0.453 103 F N 1.621 121.565 119.950 -0.010 0.000 2.234 103 F HA 0.014 4.541 4.527 -0.000 0.000 0.299 103 F C 2.564 178.362 175.800 -0.004 0.000 1.087 103 F CA 0.820 58.818 58.000 -0.004 0.000 1.340 103 F CB -0.700 38.293 39.000 -0.011 0.000 1.031 103 F HN 0.306 nan 8.300 nan 0.000 0.500 104 G N -0.230 108.664 108.800 0.157 0.000 2.422 104 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 104 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 104 G C 1.666 176.589 174.900 0.039 0.000 1.140 104 G CA 0.525 45.675 45.100 0.083 0.000 0.775 104 G HN 0.360 nan 8.290 nan 0.000 0.545 105 L N 0.475 121.708 121.223 0.016 0.000 2.093 105 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 105 L C 2.885 179.746 176.870 -0.014 0.000 1.085 105 L CA 0.884 55.715 54.840 -0.014 0.000 0.755 105 L CB -0.097 41.943 42.059 -0.031 0.000 0.904 105 L HN 0.094 nan 8.230 nan 0.000 0.435 106 V N -0.687 119.234 119.914 0.011 0.000 2.343 106 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 106 V C 2.505 178.622 176.094 0.038 0.000 1.051 106 V CA 2.302 64.628 62.300 0.044 0.000 1.036 106 V CB -0.849 31.022 31.823 0.079 0.000 0.654 106 V HN 0.518 nan 8.190 nan 0.000 0.451 107 T N 0.473 115.057 114.554 0.050 0.000 2.720 107 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 107 T C 1.995 176.672 174.700 -0.039 0.000 1.037 107 T CA 1.750 63.867 62.100 0.028 0.000 1.144 107 T CB -0.407 68.489 68.868 0.046 0.000 0.864 107 T HN 0.583 nan 8.240 nan 0.000 0.444 108 A N 0.977 123.765 122.820 -0.053 0.000 2.015 108 A HA 0.292 4.612 4.320 -0.000 0.000 0.219 108 A C 2.558 180.026 177.584 -0.194 0.000 1.163 108 A CA 1.553 53.531 52.037 -0.100 0.000 0.646 108 A CB -0.793 18.160 19.000 -0.077 0.000 0.806 108 A HN 0.501 nan 8.150 nan 0.000 0.448 109 A N -0.232 122.464 122.820 -0.207 0.000 1.929 109 A HA 0.071 4.391 4.320 -0.000 0.000 0.216 109 A C 2.075 179.376 177.584 -0.471 0.000 1.176 109 A CA 1.241 53.038 52.037 -0.401 0.000 0.628 109 A CB -0.469 18.332 19.000 -0.333 0.000 0.816 109 A HN 0.453 nan 8.150 nan 0.000 0.444 110 L N -0.896 120.182 121.223 -0.242 0.000 2.156 110 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 110 L C 2.998 179.516 176.870 -0.586 0.000 1.095 110 L CA 0.848 55.517 54.840 -0.284 0.000 0.770 110 L CB -0.446 41.485 42.059 -0.213 0.000 0.914 110 L HN 0.423 nan 8.230 nan 0.000 0.439 111 A N -0.346 122.270 122.820 -0.340 0.000 1.930 111 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 111 A C 2.355 179.829 177.584 -0.183 0.000 1.175 111 A CA 2.061 53.976 52.037 -0.203 0.000 0.627 111 A CB -0.741 18.203 19.000 -0.093 0.000 0.815 111 A HN 0.345 nan 8.150 nan 0.000 0.443 112 T N -1.673 112.701 114.554 -0.301 0.000 2.821 112 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 112 T C 1.503 176.065 174.700 -0.230 0.000 1.046 112 T CA 1.379 63.257 62.100 -0.369 0.000 1.139 112 T CB -0.302 68.107 68.868 -0.764 0.000 0.871 112 T HN 0.742 nan 8.240 nan 0.000 0.454 113 W N 1.474 122.519 121.300 -0.425 0.000 2.381 113 W HA -0.004 4.656 4.660 -0.000 0.000 0.301 113 W C 1.365 177.958 176.519 0.122 0.000 1.205 113 W CA 0.396 57.694 57.345 -0.079 0.000 1.285 113 W CB -0.666 28.866 29.460 0.120 0.000 1.133 113 W HN 0.145 nan 8.180 nan 0.000 0.521 114 F N -0.167 119.755 119.950 -0.047 0.000 2.146 114 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 114 F C 2.421 178.139 175.800 -0.138 0.000 1.096 114 F CA 1.132 59.009 58.000 -0.206 0.000 1.275 114 F CB -1.566 37.362 39.000 -0.121 0.000 1.008 114 F HN -0.307 nan 8.300 nan 0.000 0.480 115 V N 0.139 120.117 119.914 0.107 0.000 2.295 115 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 115 V C 2.730 178.843 176.094 0.032 0.000 1.049 115 V CA 2.044 64.368 62.300 0.040 0.000 1.024 115 V CB -1.481 30.345 31.823 0.004 0.000 0.648 115 V HN 0.433 nan 8.190 nan 0.000 0.447 116 G N -0.690 108.135 108.800 0.042 0.000 2.440 116 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.218 116 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.218 116 G C 1.751 176.693 174.900 0.070 0.000 1.154 116 G CA 0.996 46.140 45.100 0.074 0.000 0.767 116 G HN 0.426 nan 8.290 nan 0.000 0.552 117 R N 0.078 120.597 120.500 0.031 0.000 2.119 117 R HA 0.002 4.342 4.340 -0.000 0.000 0.222 117 R C 2.361 178.651 176.300 -0.017 0.000 1.088 117 R CA 1.261 57.358 56.100 -0.006 0.000 0.984 117 R CB -0.115 30.117 30.300 -0.114 0.000 0.884 117 R HN 0.325 nan 8.270 nan 0.000 0.447 118 E N 0.727 120.913 120.200 -0.024 0.000 2.204 118 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 118 E C 1.696 178.293 176.600 -0.005 0.000 0.989 118 E CA 1.374 57.755 56.400 -0.031 0.000 0.824 118 E CB 0.087 29.764 29.700 -0.037 0.000 0.756 118 E HN 0.359 nan 8.360 nan 0.000 0.477 119 Q N -0.168 119.647 119.800 0.025 0.000 2.123 119 Q HA -0.127 4.213 4.340 -0.000 0.000 0.199 119 Q C 2.032 178.084 176.000 0.087 0.000 0.966 119 Q CA 1.334 57.177 55.803 0.066 0.000 0.845 119 Q CB -0.006 28.807 28.738 0.125 0.000 0.907 119 Q HN 0.424 nan 8.270 nan 0.000 0.439 120 E N 0.556 120.795 120.200 0.065 0.000 2.031 120 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 120 E C 1.974 178.598 176.600 0.040 0.000 0.994 120 E CA 0.823 57.257 56.400 0.057 0.000 0.800 120 E CB -0.157 29.575 29.700 0.052 0.000 0.752 120 E HN 0.160 nan 8.360 nan 0.000 0.447 121 R N 1.092 121.603 120.500 0.019 0.000 2.241 121 R HA -0.128 4.212 4.340 -0.000 0.000 0.224 121 R C 1.969 178.274 176.300 0.009 0.000 1.101 121 R CA 0.953 57.055 56.100 0.004 0.000 0.995 121 R CB 0.058 30.346 30.300 -0.021 0.000 0.870 121 R HN -0.106 nan 8.270 nan 0.000 0.463 122 R N -0.017 120.497 120.500 0.024 0.000 2.300 122 R HA 0.092 4.432 4.340 -0.000 0.000 0.199 122 R C 0.629 176.967 176.300 0.063 0.000 0.920 122 R CA 0.874 56.991 56.100 0.028 0.000 1.046 122 R CB -0.261 30.046 30.300 0.013 0.000 0.984 122 R HN 0.328 nan 8.270 nan 0.000 0.493 123 G N 0.850 109.689 108.800 0.065 0.000 2.305 123 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.287 123 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.287 123 G C -0.190 174.769 174.900 0.099 0.000 1.036 123 G CA 0.964 46.102 45.100 0.063 0.000 0.887 123 G HN 0.620 nan 8.290 nan 0.000 0.505 124 H N 0.000 119.073 119.070 0.006 0.000 2.539 124 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 124 H CA 0.000 56.052 56.048 0.006 0.000 1.023 124 H CB 0.000 29.764 29.762 0.003 0.000 1.292 124 H HN 0.000 nan 8.280 nan 0.000 0.496