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 3bp6_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLTFYPAWLT VSEGANATFT cSLSNWSEDL MLNWNRLSPS NQTEKQAAFS DATA SEQUENCE NGLSQPVQDA RFQIIQLPNR HDFHMNILDT RRNDSGIYLc GAISLHPKLK DATA SEQUENCE IEESPGAELV VT 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 0.000 174.626 174.600 0.043 0.000 1.055 1 S CA 0.000 58.223 58.200 0.038 0.000 1.107 1 S CB 0.000 63.224 63.200 0.041 0.000 0.593 2 L N 1.941 123.173 121.223 0.016 0.000 2.386 2 L HA 0.844 5.184 4.340 -0.001 0.000 0.271 2 L C 0.325 177.173 176.870 -0.035 0.000 0.993 2 L CA -0.102 54.740 54.840 0.004 0.000 0.819 2 L CB 2.346 44.387 42.059 -0.030 0.000 1.294 2 L HN 1.091 nan 8.230 nan 0.000 0.414 3 T N -1.277 113.241 114.554 -0.061 0.000 2.932 3 T HA 0.763 5.113 4.350 -0.001 0.000 0.289 3 T C -0.953 173.636 174.700 -0.185 0.000 1.039 3 T CA -0.598 61.349 62.100 -0.255 0.000 1.024 3 T CB 1.780 70.381 68.868 -0.445 0.000 1.090 3 T HN 0.236 nan 8.240 nan 0.000 0.496 4 F N 2.411 122.009 119.950 -0.587 0.000 2.828 4 F HA 0.602 5.128 4.527 -0.001 0.000 0.355 4 F C -2.162 173.483 175.800 -0.260 0.000 1.200 4 F CA -1.530 56.272 58.000 -0.330 0.000 1.062 4 F CB 0.937 39.788 39.000 -0.248 0.000 1.351 4 F HN 0.613 nan 8.300 nan 0.000 0.504 5 Y N 5.133 125.392 120.300 -0.068 0.000 2.536 5 Y HA 0.597 5.147 4.550 -0.001 0.000 0.347 5 Y C -2.322 173.583 175.900 0.008 0.000 1.000 5 Y CA -2.971 55.133 58.100 0.006 0.000 1.051 5 Y CB 1.536 40.019 38.460 0.038 0.000 1.259 5 Y HN 0.333 nan 8.280 nan 0.000 0.468 6 P HA 0.135 nan 4.420 nan 0.000 0.274 6 P C -0.045 177.491 177.300 0.394 0.000 1.237 6 P CA 0.050 63.321 63.100 0.285 0.000 0.793 6 P CB 1.260 33.046 31.700 0.145 0.000 0.977 7 A N 2.194 125.253 122.820 0.399 0.000 2.067 7 A HA -0.065 4.254 4.320 -0.001 0.000 0.219 7 A C 0.664 178.511 177.584 0.438 0.000 1.158 7 A CA 0.780 53.044 52.037 0.377 0.000 0.661 7 A CB -0.568 18.631 19.000 0.333 0.000 0.801 7 A HN 0.727 nan 8.150 nan 0.000 0.452 8 W N -0.786 120.638 121.300 0.207 0.000 3.129 8 W HA 0.550 5.210 4.660 -0.001 0.000 0.333 8 W C -2.783 173.830 176.519 0.158 0.000 1.141 8 W CA -1.157 56.303 57.345 0.191 0.000 1.224 8 W CB 1.636 31.166 29.460 0.118 0.000 1.393 8 W HN 0.025 nan 8.180 nan 0.000 0.499 9 L N 5.858 126.900 121.223 -0.302 0.000 2.470 9 L HA 0.559 4.899 4.340 -0.001 0.000 0.268 9 L C -0.607 175.980 176.870 -0.471 0.000 0.964 9 L CA -0.082 54.576 54.840 -0.302 0.000 0.839 9 L CB 2.137 43.961 42.059 -0.393 0.000 1.276 9 L HN 0.410 nan 8.230 nan 0.000 0.403 10 T N 2.709 117.105 114.554 -0.264 0.000 2.812 10 T HA 0.822 5.171 4.350 -0.001 0.000 0.282 10 T C -0.398 174.241 174.700 -0.102 0.000 0.990 10 T CA -0.387 61.610 62.100 -0.172 0.000 0.960 10 T CB 1.341 70.216 68.868 0.012 0.000 0.948 10 T HN 0.900 nan 8.240 nan 0.000 0.438 11 V N -0.308 119.543 119.914 -0.104 0.000 3.130 11 V HA 0.848 4.967 4.120 -0.001 0.000 0.310 11 V C -0.196 175.865 176.094 -0.055 0.000 1.158 11 V CA -1.040 61.209 62.300 -0.085 0.000 1.029 11 V CB 1.721 33.472 31.823 -0.121 0.000 1.057 11 V HN 0.920 nan 8.190 nan 0.000 0.436 12 S N 1.055 116.729 115.700 -0.044 0.000 2.584 12 S HA 0.337 4.807 4.470 -0.001 0.000 0.273 12 S C 0.017 174.596 174.600 -0.035 0.000 1.311 12 S CA -0.447 57.736 58.200 -0.029 0.000 1.034 12 S CB 0.518 63.704 63.200 -0.022 0.000 0.939 12 S HN 0.863 nan 8.310 nan 0.000 0.513 13 E N 0.447 120.633 120.200 -0.024 0.000 2.568 13 E HA 0.146 4.496 4.350 -0.001 0.000 0.262 13 E C 1.182 177.764 176.600 -0.029 0.000 0.961 13 E CA 0.995 57.381 56.400 -0.024 0.000 0.945 13 E CB 0.171 29.864 29.700 -0.012 0.000 0.924 13 E HN 0.983 nan 8.360 nan 0.000 0.467 14 G N 1.917 110.695 108.800 -0.036 0.000 2.234 14 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.235 14 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.235 14 G C 0.385 175.254 174.900 -0.051 0.000 0.997 14 G CA -0.052 45.025 45.100 -0.038 0.000 0.623 14 G HN 0.841 nan 8.290 nan 0.000 0.514 15 A N 0.372 123.155 122.820 -0.062 0.000 2.445 15 A HA 0.524 4.844 4.320 -0.001 0.000 0.242 15 A C 0.402 177.927 177.584 -0.098 0.000 1.075 15 A CA 0.198 52.188 52.037 -0.079 0.000 0.777 15 A CB 0.150 19.096 19.000 -0.090 0.000 1.013 15 A HN 0.416 nan 8.150 nan 0.000 0.493 16 N N 1.417 120.056 118.700 -0.101 0.000 2.500 16 N HA 0.405 5.144 4.740 -0.001 0.000 0.236 16 N C -0.203 175.212 175.510 -0.158 0.000 1.022 16 N CA 0.175 53.156 53.050 -0.116 0.000 0.935 16 N CB 1.445 39.880 38.487 -0.087 0.000 1.147 16 N HN 0.740 nan 8.380 nan 0.000 0.512 17 A N 1.811 124.513 122.820 -0.196 0.000 2.302 17 A HA 0.644 4.964 4.320 -0.001 0.000 0.285 17 A C 0.224 177.608 177.584 -0.333 0.000 1.105 17 A CA -0.112 51.753 52.037 -0.288 0.000 0.816 17 A CB 0.608 19.414 19.000 -0.323 0.000 1.067 17 A HN 0.420 nan 8.150 nan 0.000 0.489 18 T N 1.589 115.860 114.554 -0.471 0.000 2.881 18 T HA 0.589 4.938 4.350 -0.001 0.000 0.290 18 T C -1.115 173.171 174.700 -0.689 0.000 1.000 18 T CA 0.027 61.825 62.100 -0.502 0.000 0.978 18 T CB 0.481 69.019 68.868 -0.550 0.000 0.997 18 T HN 0.360 nan 8.240 nan 0.000 0.443 19 F N 1.228 120.915 119.950 -0.439 0.000 2.507 19 F HA 0.599 5.125 4.527 -0.001 0.000 0.327 19 F C 0.906 176.429 175.800 -0.462 0.000 1.068 19 F CA -0.777 56.862 58.000 -0.601 0.000 0.965 19 F CB 1.869 40.176 39.000 -1.156 0.000 1.192 19 F HN 0.317 nan 8.300 nan 0.000 0.476 20 T N 1.317 115.793 114.554 -0.131 0.000 2.770 20 T HA 0.261 4.610 4.350 -0.001 0.000 0.283 20 T C -1.030 173.740 174.700 0.116 0.000 0.988 20 T CA -0.444 61.694 62.100 0.063 0.000 0.957 20 T CB 0.882 69.837 68.868 0.146 0.000 0.930 20 T HN 0.716 nan 8.240 nan 0.000 0.443 21 c N 4.001 122.752 118.600 0.251 0.000 2.285 21 c HA 0.724 5.293 4.570 -0.001 0.000 0.335 21 c C 0.587 174.821 174.090 0.240 0.000 1.267 21 c CA -0.288 56.220 56.329 0.298 0.000 1.762 21 c CB -0.715 41.906 42.510 0.185 0.000 2.365 21 c HN 0.845 nan 8.230 nan 0.000 0.527 22 S N 5.198 121.002 115.700 0.172 0.000 2.478 22 S HA 0.796 5.265 4.470 -0.001 0.000 0.312 22 S C -1.008 173.697 174.600 0.175 0.000 1.094 22 S CA -0.529 57.780 58.200 0.181 0.000 1.081 22 S CB 0.517 63.804 63.200 0.145 0.000 1.007 22 S HN 0.657 nan 8.310 nan 0.000 0.475 23 L N 4.120 125.494 121.223 0.252 0.000 2.317 23 L HA 0.461 4.801 4.340 -0.001 0.000 0.281 23 L C 1.600 178.651 176.870 0.300 0.000 1.024 23 L CA 0.046 55.036 54.840 0.249 0.000 0.810 23 L CB 1.584 43.822 42.059 0.299 0.000 1.240 23 L HN 0.841 nan 8.230 nan 0.000 0.427 24 S N 1.858 117.688 115.700 0.216 0.000 2.368 24 S HA -0.062 4.407 4.470 -0.001 0.000 0.224 24 S C 0.720 175.504 174.600 0.306 0.000 1.029 24 S CA 0.821 59.140 58.200 0.198 0.000 0.988 24 S CB -0.314 62.959 63.200 0.121 0.000 0.838 24 S HN 0.663 nan 8.310 nan 0.000 0.462 25 N N 0.006 118.889 118.700 0.306 0.000 2.410 25 N HA 0.285 5.024 4.740 -0.001 0.000 0.287 25 N C -1.548 174.087 175.510 0.208 0.000 1.044 25 N CA -0.755 52.487 53.050 0.319 0.000 0.881 25 N CB 1.263 39.853 38.487 0.172 0.000 1.405 25 N HN 0.560 nan 8.380 nan 0.000 0.490 26 W N 4.279 125.465 121.300 -0.190 0.000 2.417 26 W HA 0.647 5.307 4.660 -0.001 0.000 0.317 26 W C -1.376 175.083 176.519 -0.100 0.000 1.121 26 W CA -0.423 56.734 57.345 -0.312 0.000 1.208 26 W CB 1.339 30.316 29.460 -0.806 0.000 1.253 26 W HN 0.391 nan 8.180 nan 0.000 0.533 27 S N 3.445 118.444 115.700 -1.168 0.000 2.569 27 S HA 0.066 4.535 4.470 -0.001 0.000 0.280 27 S C 0.383 174.066 174.600 -1.529 0.000 1.111 27 S CA -0.613 56.951 58.200 -1.060 0.000 0.887 27 S CB 2.208 65.127 63.200 -0.469 0.000 1.095 27 S HN 0.646 nan 8.310 nan 0.000 0.476 28 E N 1.618 121.333 120.200 -0.808 0.000 2.268 28 E HA -0.142 4.207 4.350 -0.001 0.000 0.195 28 E C 1.335 177.772 176.600 -0.273 0.000 0.995 28 E CA 1.401 57.558 56.400 -0.406 0.000 0.836 28 E CB 0.131 29.785 29.700 -0.078 0.000 0.763 28 E HN 0.671 nan 8.360 nan 0.000 0.491 29 D N -0.521 119.719 120.400 -0.268 0.000 2.348 29 D HA -0.088 4.551 4.640 -0.001 0.000 0.211 29 D C 0.421 176.629 176.300 -0.153 0.000 0.998 29 D CA -0.039 53.882 54.000 -0.132 0.000 0.873 29 D CB -0.105 40.672 40.800 -0.038 0.000 0.925 29 D HN 0.195 nan 8.370 nan 0.000 0.524 30 L N 0.675 121.730 121.223 -0.280 0.000 2.514 30 L HA 0.118 4.457 4.340 -0.001 0.000 0.280 30 L C 0.620 177.484 176.870 -0.010 0.000 1.223 30 L CA 0.443 55.182 54.840 -0.169 0.000 0.864 30 L CB 0.489 42.419 42.059 -0.215 0.000 1.118 30 L HN -0.097 nan 8.230 nan 0.000 0.494 31 M N 4.622 124.229 119.600 0.012 0.000 2.311 31 M HA 0.407 4.887 4.480 -0.001 0.000 0.325 31 M C -1.112 175.215 176.300 0.045 0.000 1.061 31 M CA -0.726 54.610 55.300 0.059 0.000 0.957 31 M CB 2.385 34.995 32.600 0.017 0.000 1.646 31 M HN 0.304 nan 8.290 nan 0.000 0.434 32 L N 4.119 125.386 121.223 0.073 0.000 2.333 32 L HA 0.579 4.919 4.340 -0.001 0.000 0.280 32 L C -1.187 175.695 176.870 0.021 0.000 1.004 32 L CA -0.127 54.697 54.840 -0.027 0.000 0.820 32 L CB 1.242 43.165 42.059 -0.227 0.000 1.247 32 L HN 0.574 nan 8.230 nan 0.000 0.416 33 N N 3.470 122.171 118.700 0.002 0.000 2.370 33 N HA 0.412 5.152 4.740 -0.001 0.000 0.303 33 N C -1.826 173.747 175.510 0.106 0.000 1.103 33 N CA -0.308 52.779 53.050 0.062 0.000 0.848 33 N CB 1.632 40.136 38.487 0.028 0.000 1.235 33 N HN 0.559 nan 8.380 nan 0.000 0.496 34 W N 2.018 123.290 121.300 -0.047 0.000 2.361 34 W HA 0.454 5.114 4.660 -0.001 0.000 0.314 34 W C -1.022 175.482 176.519 -0.026 0.000 1.041 34 W CA -0.960 56.357 57.345 -0.046 0.000 1.241 34 W CB -0.160 29.347 29.460 0.078 0.000 1.279 34 W HN 0.475 nan 8.180 nan 0.000 0.436 35 N N 3.736 122.597 118.700 0.267 0.000 2.384 35 N HA 0.528 5.267 4.740 -0.001 0.000 0.301 35 N C -1.072 174.489 175.510 0.086 0.000 1.133 35 N CA -0.945 52.142 53.050 0.062 0.000 0.853 35 N CB 2.151 40.632 38.487 -0.010 0.000 1.241 35 N HN 0.355 nan 8.380 nan 0.000 0.502 36 R N 1.686 122.124 120.500 -0.104 0.000 2.664 36 R HA 0.476 4.816 4.340 -0.001 0.000 0.286 36 R C -1.178 174.980 176.300 -0.237 0.000 0.967 36 R CA -0.598 55.309 56.100 -0.321 0.000 0.933 36 R CB 0.832 30.858 30.300 -0.456 0.000 1.146 36 R HN 0.471 nan 8.270 nan 0.000 0.468 37 L N 3.236 124.309 121.223 -0.251 0.000 2.326 37 L HA 0.279 4.618 4.340 -0.001 0.000 0.278 37 L C 0.657 177.442 176.870 -0.141 0.000 1.092 37 L CA -0.447 54.303 54.840 -0.151 0.000 0.810 37 L CB 1.637 43.632 42.059 -0.106 0.000 1.153 37 L HN 0.824 nan 8.230 nan 0.000 0.439 38 S N 2.689 118.329 115.700 -0.100 0.000 2.655 38 S HA 0.319 4.789 4.470 -0.001 0.000 0.265 38 S C -1.825 172.741 174.600 -0.056 0.000 1.240 38 S CA -1.078 57.075 58.200 -0.079 0.000 0.986 38 S CB 0.870 64.031 63.200 -0.064 0.000 0.985 38 S HN 0.441 nan 8.310 nan 0.000 0.562 39 P HA -0.016 nan 4.420 nan 0.000 0.221 39 P C 0.966 178.254 177.300 -0.020 0.000 1.145 39 P CA 1.161 64.246 63.100 -0.025 0.000 0.795 39 P CB -0.179 31.510 31.700 -0.019 0.000 0.775 40 S N -2.337 113.348 115.700 -0.025 0.000 2.582 40 S HA 0.154 4.623 4.470 -0.001 0.000 0.234 40 S C 0.462 175.047 174.600 -0.024 0.000 0.961 40 S CA -0.315 57.872 58.200 -0.021 0.000 0.953 40 S CB -1.347 61.841 63.200 -0.021 0.000 0.800 40 S HN 0.127 nan 8.310 nan 0.000 0.471 41 N N 0.219 118.901 118.700 -0.030 0.000 2.741 41 N HA -0.193 4.547 4.740 -0.001 0.000 0.250 41 N C -0.314 175.173 175.510 -0.039 0.000 1.115 41 N CA 0.624 53.654 53.050 -0.033 0.000 0.724 41 N CB -1.025 37.449 38.487 -0.021 0.000 1.090 41 N HN 0.526 nan 8.380 nan 0.000 0.558 42 Q N 1.532 121.306 119.800 -0.044 0.000 2.340 42 Q HA 0.264 4.603 4.340 -0.001 0.000 0.249 42 Q C 0.039 176.002 176.000 -0.062 0.000 0.957 42 Q CA 0.008 55.782 55.803 -0.048 0.000 0.882 42 Q CB 0.835 29.545 28.738 -0.046 0.000 1.235 42 Q HN 0.276 nan 8.270 nan 0.000 0.439 43 T N 1.027 115.546 114.554 -0.059 0.000 2.897 43 T HA 0.505 4.854 4.350 -0.001 0.000 0.294 43 T C -0.452 174.201 174.700 -0.078 0.000 1.004 43 T CA -0.739 61.320 62.100 -0.069 0.000 1.106 43 T CB 0.703 69.536 68.868 -0.058 0.000 0.949 43 T HN 0.594 nan 8.240 nan 0.000 0.520 44 E N 1.228 121.369 120.200 -0.099 0.000 2.244 44 E HA 0.263 4.612 4.350 -0.001 0.000 0.260 44 E C -0.774 175.746 176.600 -0.134 0.000 0.884 44 E CA -0.815 55.516 56.400 -0.114 0.000 0.777 44 E CB 2.080 31.699 29.700 -0.136 0.000 1.197 44 E HN 0.610 nan 8.360 nan 0.000 0.416 45 K N 2.641 122.971 120.400 -0.116 0.000 2.379 45 K HA 0.015 4.334 4.320 -0.001 0.000 0.284 45 K C 0.538 177.018 176.600 -0.201 0.000 1.044 45 K CA 0.212 56.431 56.287 -0.114 0.000 0.974 45 K CB 0.630 33.087 32.500 -0.072 0.000 0.962 45 K HN 0.467 nan 8.250 nan 0.000 0.474 46 Q N 1.768 121.404 119.800 -0.274 0.000 2.387 46 Q HA 0.219 4.558 4.340 -0.001 0.000 0.212 46 Q C -0.116 175.701 176.000 -0.305 0.000 0.925 46 Q CA 0.524 56.011 55.803 -0.527 0.000 0.901 46 Q CB 0.936 29.052 28.738 -1.037 0.000 1.020 46 Q HN 0.651 nan 8.270 nan 0.000 0.545 47 A N -0.308 122.471 122.820 -0.068 0.000 2.601 47 A HA 0.791 5.110 4.320 -0.001 0.000 0.291 47 A C -1.728 175.965 177.584 0.181 0.000 1.075 47 A CA -0.045 52.058 52.037 0.110 0.000 0.671 47 A CB 1.073 20.238 19.000 0.275 0.000 1.277 47 A HN 0.111 nan 8.150 nan 0.000 0.417 48 A N -0.191 122.738 122.820 0.182 0.000 2.498 48 A HA 0.851 5.170 4.320 -0.001 0.000 0.298 48 A C -1.621 176.109 177.584 0.244 0.000 1.075 48 A CA -0.398 51.743 52.037 0.174 0.000 0.714 48 A CB 1.162 20.216 19.000 0.090 0.000 1.299 48 A HN 1.782 nan 8.150 nan 0.000 0.407 49 F N 1.478 121.471 119.950 0.071 0.000 2.499 49 F HA 0.675 5.202 4.527 -0.001 0.000 0.333 49 F C -0.229 175.632 175.800 0.101 0.000 1.138 49 F CA 0.147 58.206 58.000 0.097 0.000 0.945 49 F CB 1.865 40.920 39.000 0.091 0.000 1.181 49 F HN 0.492 nan 8.300 nan 0.000 0.435 50 S N 4.135 119.700 115.700 -0.225 0.000 2.541 50 S HA 0.295 4.764 4.470 -0.001 0.000 0.271 50 S C -0.796 173.675 174.600 -0.214 0.000 1.133 50 S CA -1.092 57.051 58.200 -0.095 0.000 0.876 50 S CB 1.719 64.900 63.200 -0.032 0.000 1.105 50 S HN 0.681 nan 8.310 nan 0.000 0.470 51 N N 1.235 119.898 118.700 -0.062 0.000 2.716 51 N HA -0.212 4.528 4.740 -0.001 0.000 0.250 51 N C 0.868 176.311 175.510 -0.111 0.000 1.033 51 N CA 1.469 54.495 53.050 -0.040 0.000 0.727 51 N CB -1.475 36.991 38.487 -0.035 0.000 0.950 51 N HN 1.476 nan 8.380 nan 0.000 0.541 52 G N -1.761 106.918 108.800 -0.201 0.000 2.168 52 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.263 52 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.263 52 G C -0.080 174.533 174.900 -0.479 0.000 0.977 52 G CA 0.690 45.660 45.100 -0.216 0.000 0.659 52 G HN 0.460 nan 8.290 nan 0.000 0.533 53 L N 0.597 121.384 121.223 -0.726 0.000 2.365 53 L HA 0.664 5.003 4.340 -0.001 0.000 0.273 53 L C 0.438 177.063 176.870 -0.408 0.000 1.000 53 L CA -0.808 53.787 54.840 -0.408 0.000 0.819 53 L CB 2.182 44.137 42.059 -0.174 0.000 1.284 53 L HN 0.131 nan 8.230 nan 0.000 0.418 54 S N 2.254 117.953 115.700 -0.002 0.000 2.523 54 S HA 0.396 4.865 4.470 -0.001 0.000 0.275 54 S C -0.610 174.065 174.600 0.125 0.000 1.281 54 S CA -0.384 57.947 58.200 0.219 0.000 1.050 54 S CB 0.485 63.905 63.200 0.365 0.000 0.937 54 S HN 0.594 nan 8.310 nan 0.000 0.492 55 Q N 5.023 124.899 119.800 0.127 0.000 2.337 55 Q HA 0.403 4.743 4.340 -0.001 0.000 0.264 55 Q C -2.558 173.501 176.000 0.099 0.000 1.007 55 Q CA -1.814 54.039 55.803 0.084 0.000 0.727 55 Q CB 2.152 30.915 28.738 0.041 0.000 1.256 55 Q HN 0.491 nan 8.270 nan 0.000 0.467 56 P HA 0.037 nan 4.420 nan 0.000 0.278 56 P C 0.210 177.519 177.300 0.016 0.000 1.238 56 P CA -0.281 62.863 63.100 0.074 0.000 0.794 56 P CB 1.685 33.446 31.700 0.102 0.000 0.955 57 V N 2.567 122.458 119.914 -0.039 0.000 2.283 57 V HA -0.186 3.934 4.120 -0.001 0.000 0.243 57 V C 2.009 178.073 176.094 -0.050 0.000 1.039 57 V CA 2.563 64.828 62.300 -0.057 0.000 1.016 57 V CB -1.005 30.756 31.823 -0.103 0.000 0.650 57 V HN 0.771 nan 8.190 nan 0.000 0.449 58 Q N -1.793 117.967 119.800 -0.066 0.000 1.988 58 Q HA 0.206 4.546 4.340 -0.001 0.000 0.202 58 Q C -0.473 175.521 176.000 -0.011 0.000 0.760 58 Q CA -0.067 55.711 55.803 -0.040 0.000 0.940 58 Q CB 0.678 29.383 28.738 -0.055 0.000 1.214 58 Q HN 0.462 nan 8.270 nan 0.000 0.432 59 D N 0.695 121.099 120.400 0.007 0.000 2.473 59 D HA 0.426 5.066 4.640 -0.001 0.000 0.253 59 D C 0.086 176.494 176.300 0.181 0.000 1.233 59 D CA -0.247 53.817 54.000 0.107 0.000 0.908 59 D CB 1.865 42.772 40.800 0.178 0.000 1.170 59 D HN 0.182 nan 8.370 nan 0.000 0.558 60 A N 4.102 126.997 122.820 0.125 0.000 2.216 60 A HA -0.085 4.235 4.320 -0.001 0.000 0.214 60 A C 1.833 179.491 177.584 0.123 0.000 1.160 60 A CA 0.670 52.778 52.037 0.119 0.000 0.725 60 A CB -0.187 18.860 19.000 0.077 0.000 0.784 60 A HN 0.592 nan 8.150 nan 0.000 0.472 61 R N -1.497 119.075 120.500 0.119 0.000 2.237 61 R HA 0.007 4.346 4.340 -0.001 0.000 0.219 61 R C -0.581 175.670 176.300 -0.081 0.000 1.080 61 R CA 0.364 56.462 56.100 -0.003 0.000 0.995 61 R CB -0.166 30.079 30.300 -0.091 0.000 0.875 61 R HN 0.520 nan 8.270 nan 0.000 0.462 62 F N 1.793 121.741 119.950 -0.003 0.000 2.404 62 F HA 0.189 4.716 4.527 -0.001 0.000 0.359 62 F C 0.296 176.215 175.800 0.197 0.000 1.134 62 F CA -0.135 57.862 58.000 -0.006 0.000 1.160 62 F CB 0.787 39.593 39.000 -0.324 0.000 1.186 62 F HN -0.170 nan 8.300 nan 0.000 0.526 63 Q N 4.175 124.247 119.800 0.455 0.000 2.356 63 Q HA 0.611 4.950 4.340 -0.001 0.000 0.270 63 Q C -0.922 175.338 176.000 0.434 0.000 1.058 63 Q CA -0.831 55.198 55.803 0.378 0.000 0.802 63 Q CB 3.240 32.115 28.738 0.228 0.000 1.303 63 Q HN 0.567 nan 8.270 nan 0.000 0.444 64 I N 3.205 124.015 120.570 0.401 0.000 2.378 64 I HA 0.447 4.616 4.170 -0.001 0.000 0.291 64 I C -0.594 175.674 176.117 0.252 0.000 0.992 64 I CA -0.620 60.870 61.300 0.316 0.000 1.154 64 I CB 1.272 39.488 38.000 0.360 0.000 1.315 64 I HN 0.424 nan 8.210 nan 0.000 0.448 65 I N 5.844 126.485 120.570 0.118 0.000 2.418 65 I HA 0.259 4.428 4.170 -0.001 0.000 0.287 65 I C -0.165 175.816 176.117 -0.225 0.000 1.008 65 I CA -0.576 60.732 61.300 0.013 0.000 1.104 65 I CB 1.813 39.832 38.000 0.031 0.000 1.264 65 I HN 0.586 nan 8.210 nan 0.000 0.438 66 Q N 6.363 125.888 119.800 -0.459 0.000 2.304 66 Q HA 0.425 4.764 4.340 -0.001 0.000 0.260 66 Q C -1.011 174.612 176.000 -0.628 0.000 0.965 66 Q CA -0.408 54.851 55.803 -0.906 0.000 0.898 66 Q CB 1.048 29.198 28.738 -0.980 0.000 1.196 66 Q HN 0.584 nan 8.270 nan 0.000 0.402 67 L N 5.385 126.184 121.223 -0.707 0.000 2.456 67 L HA 0.214 4.554 4.340 -0.001 0.000 0.257 67 L C -1.520 175.106 176.870 -0.407 0.000 1.162 67 L CA -1.969 52.580 54.840 -0.486 0.000 0.808 67 L CB 0.172 41.949 42.059 -0.470 0.000 1.136 67 L HN 0.624 nan 8.230 nan 0.000 0.466 68 P HA -0.164 nan 4.420 nan 0.000 0.217 68 P C 0.755 177.937 177.300 -0.196 0.000 1.148 68 P CA 1.166 64.144 63.100 -0.203 0.000 0.828 68 P CB -0.067 31.549 31.700 -0.139 0.000 0.783 69 N N -0.600 117.980 118.700 -0.199 0.000 2.521 69 N HA -0.083 4.657 4.740 -0.001 0.000 0.188 69 N C 0.663 176.106 175.510 -0.111 0.000 1.146 69 N CA 0.379 53.355 53.050 -0.124 0.000 0.893 69 N CB -0.573 37.859 38.487 -0.092 0.000 0.975 69 N HN 0.013 nan 8.380 nan 0.000 0.451 70 R N -1.572 118.699 120.500 -0.382 0.000 4.002 70 R HA -0.248 4.091 4.340 -0.001 0.000 0.443 70 R C 0.205 175.972 176.300 -0.889 0.000 0.770 70 R CA 2.148 57.783 56.100 -0.774 0.000 1.648 70 R CB -2.066 27.801 30.300 -0.722 0.000 2.287 70 R HN 0.508 nan 8.270 nan 0.000 0.454 71 H N 0.275 119.101 119.070 -0.406 0.000 2.595 71 H HA 0.221 4.776 4.556 -0.001 0.000 0.265 71 H C -0.012 175.274 175.328 -0.070 0.000 0.953 71 H CA 0.530 56.524 56.048 -0.090 0.000 1.197 71 H CB 0.339 30.122 29.762 0.034 0.000 1.438 71 H HN 0.143 nan 8.280 nan 0.000 0.531 72 D N -0.009 120.273 120.400 -0.196 0.000 2.185 72 D HA 0.279 4.919 4.640 -0.001 0.000 0.247 72 D C -0.690 175.328 176.300 -0.470 0.000 1.027 72 D CA -0.212 53.707 54.000 -0.134 0.000 0.861 72 D CB 1.561 42.291 40.800 -0.116 0.000 1.202 72 D HN 0.013 nan 8.370 nan 0.000 0.453 73 F N 0.095 119.953 119.950 -0.154 0.000 2.556 73 F HA 0.262 4.788 4.527 -0.001 0.000 0.314 73 F C 0.523 176.291 175.800 -0.054 0.000 1.106 73 F CA -0.902 56.973 58.000 -0.208 0.000 0.911 73 F CB 1.717 40.572 39.000 -0.243 0.000 1.190 73 F HN 0.169 nan 8.300 nan 0.000 0.448 74 H N 3.138 122.198 119.070 -0.018 0.000 2.668 74 H HA 0.348 4.903 4.556 -0.001 0.000 0.303 74 H C -0.660 174.615 175.328 -0.087 0.000 1.074 74 H CA -0.826 55.186 56.048 -0.060 0.000 1.406 74 H CB 1.205 30.923 29.762 -0.073 0.000 1.442 74 H HN 0.377 nan 8.280 nan 0.000 0.482 75 M N 4.018 123.540 119.600 -0.130 0.000 2.055 75 M HA 0.153 4.632 4.480 -0.001 0.000 0.347 75 M C -0.599 175.502 176.300 -0.331 0.000 1.123 75 M CA -0.430 54.543 55.300 -0.546 0.000 1.035 75 M CB 0.346 32.170 32.600 -1.293 0.000 1.484 75 M HN 0.484 nan 8.290 nan 0.000 0.428 76 N N 3.852 122.584 118.700 0.053 0.000 2.400 76 N HA 0.524 5.263 4.740 -0.001 0.000 0.288 76 N C -0.974 174.661 175.510 0.207 0.000 1.024 76 N CA -0.238 52.864 53.050 0.087 0.000 0.894 76 N CB 1.694 40.211 38.487 0.050 0.000 1.173 76 N HN 0.561 nan 8.380 nan 0.000 0.487 77 I N 2.855 123.420 120.570 -0.008 0.000 2.330 77 I HA 0.259 4.428 4.170 -0.001 0.000 0.286 77 I C 0.156 176.144 176.117 -0.215 0.000 1.025 77 I CA -0.596 60.525 61.300 -0.299 0.000 1.197 77 I CB 0.868 38.584 38.000 -0.474 0.000 1.358 77 I HN 0.200 nan 8.210 nan 0.000 0.467 78 L N 5.628 126.745 121.223 -0.177 0.000 2.426 78 L HA 0.147 4.486 4.340 -0.001 0.000 0.271 78 L C 0.573 177.373 176.870 -0.115 0.000 1.169 78 L CA 0.009 54.783 54.840 -0.109 0.000 0.836 78 L CB 0.109 42.133 42.059 -0.058 0.000 1.112 78 L HN 0.658 nan 8.230 nan 0.000 0.465 79 D N 1.631 121.980 120.400 -0.084 0.000 2.812 79 D HA -0.151 4.489 4.640 -0.001 0.000 0.237 79 D C 0.184 176.441 176.300 -0.072 0.000 1.162 79 D CA 0.837 54.799 54.000 -0.064 0.000 0.740 79 D CB -0.289 40.486 40.800 -0.042 0.000 1.000 79 D HN 0.778 nan 8.370 nan 0.000 0.416 80 T N -0.436 114.065 114.554 -0.088 0.000 2.937 80 T HA 0.311 4.660 4.350 -0.001 0.000 0.316 80 T C 0.823 175.500 174.700 -0.039 0.000 1.079 80 T CA -0.085 61.966 62.100 -0.081 0.000 1.131 80 T CB 1.117 69.932 68.868 -0.088 0.000 1.000 80 T HN 0.584 nan 8.240 nan 0.000 0.549 81 R N 1.614 122.105 120.500 -0.014 0.000 2.854 81 R HA 0.549 4.889 4.340 -0.001 0.000 0.271 81 R C 0.927 177.242 176.300 0.024 0.000 0.996 81 R CA -1.286 54.818 56.100 0.008 0.000 0.961 81 R CB 1.398 31.711 30.300 0.021 0.000 1.182 81 R HN 0.536 nan 8.270 nan 0.000 0.479 82 R N 0.577 121.092 120.500 0.024 0.000 2.105 82 R HA -0.189 4.150 4.340 -0.001 0.000 0.239 82 R C 1.529 177.858 176.300 0.048 0.000 1.135 82 R CA 2.255 58.373 56.100 0.030 0.000 0.967 82 R CB -0.505 29.810 30.300 0.025 0.000 0.861 82 R HN 0.682 nan 8.270 nan 0.000 0.442 83 N N 0.721 119.453 118.700 0.053 0.000 2.519 83 N HA -0.136 4.604 4.740 -0.001 0.000 0.186 83 N C 0.643 176.220 175.510 0.112 0.000 1.062 83 N CA 0.990 54.080 53.050 0.067 0.000 0.910 83 N CB 0.054 38.575 38.487 0.058 0.000 0.958 83 N HN 0.134 nan 8.380 nan 0.000 0.445 84 D N -0.711 119.772 120.400 0.139 0.000 2.317 84 D HA -0.007 4.632 4.640 -0.001 0.000 0.211 84 D C -0.035 176.438 176.300 0.289 0.000 0.966 84 D CA 0.416 54.565 54.000 0.248 0.000 0.876 84 D CB -0.185 40.719 40.800 0.174 0.000 0.927 84 D HN 0.097 nan 8.370 nan 0.000 0.519 85 S N 0.308 116.106 115.700 0.164 0.000 2.544 85 S HA 0.434 4.904 4.470 -0.001 0.000 0.290 85 S C 0.743 175.418 174.600 0.124 0.000 1.276 85 S CA 0.241 58.522 58.200 0.134 0.000 1.075 85 S CB 1.051 64.288 63.200 0.062 0.000 0.849 85 S HN 0.424 nan 8.310 nan 0.000 0.494 86 G N 2.009 110.894 108.800 0.141 0.000 2.317 86 G HA2 0.358 4.317 3.960 -0.001 0.000 0.293 86 G HA3 0.358 4.317 3.960 -0.001 0.000 0.293 86 G C -1.774 173.123 174.900 -0.005 0.000 1.287 86 G CA -1.027 44.073 45.100 -0.001 0.000 0.850 86 G HN 0.584 nan 8.290 nan 0.000 0.515 87 I N 0.753 121.225 120.570 -0.164 0.000 2.354 87 I HA 0.547 4.716 4.170 -0.001 0.000 0.292 87 I C -0.888 175.092 176.117 -0.229 0.000 0.989 87 I CA -0.647 60.612 61.300 -0.068 0.000 1.188 87 I CB 1.447 39.443 38.000 -0.007 0.000 1.342 87 I HN 0.442 nan 8.210 nan 0.000 0.457 88 Y N 6.307 126.662 120.300 0.091 0.000 2.562 88 Y HA 0.761 5.310 4.550 -0.001 0.000 0.343 88 Y C -0.325 175.593 175.900 0.031 0.000 1.025 88 Y CA -1.051 57.148 58.100 0.164 0.000 1.082 88 Y CB 1.927 40.661 38.460 0.458 0.000 1.264 88 Y HN 0.234 nan 8.280 nan 0.000 0.478 89 L N 0.196 121.399 121.223 -0.032 0.000 2.622 89 L HA 0.770 5.110 4.340 -0.001 0.000 0.258 89 L C -1.037 175.426 176.870 -0.678 0.000 0.996 89 L CA -1.406 53.127 54.840 -0.512 0.000 0.858 89 L CB 0.849 42.782 42.059 -0.210 0.000 1.449 89 L HN 0.816 nan 8.230 nan 0.000 0.411 90 c N -0.949 117.125 118.600 -0.875 0.000 2.454 90 c HA 1.044 5.614 4.570 -0.001 0.000 0.336 90 c C 0.465 174.391 174.090 -0.274 0.000 1.189 90 c CA 0.107 56.117 56.329 -0.531 0.000 1.877 90 c CB 0.765 42.924 42.510 -0.585 0.000 2.348 90 c HN 1.360 nan 8.230 nan 0.000 0.508 91 G N 0.321 109.021 108.800 -0.168 0.000 2.682 91 G HA2 0.847 4.807 3.960 -0.001 0.000 0.300 91 G HA3 0.847 4.807 3.960 -0.001 0.000 0.300 91 G C -1.160 173.690 174.900 -0.083 0.000 1.391 91 G CA -0.146 44.889 45.100 -0.108 0.000 0.990 91 G HN 1.610 nan 8.290 nan 0.000 0.501 92 A N 1.479 124.260 122.820 -0.065 0.000 2.401 92 A HA 0.854 5.174 4.320 -0.001 0.000 0.310 92 A C -1.104 176.455 177.584 -0.041 0.000 1.075 92 A CA -0.702 51.307 52.037 -0.047 0.000 0.746 92 A CB 1.617 20.598 19.000 -0.033 0.000 1.277 92 A HN 1.046 nan 8.150 nan 0.000 0.425 93 I N 1.588 122.133 120.570 -0.042 0.000 2.509 93 I HA 0.622 4.792 4.170 -0.001 0.000 0.293 93 I C -0.226 175.848 176.117 -0.073 0.000 1.020 93 I CA -0.268 60.999 61.300 -0.054 0.000 1.088 93 I CB 2.143 40.110 38.000 -0.055 0.000 1.267 93 I HN 0.760 nan 8.210 nan 0.000 0.430 94 S N 6.529 122.178 115.700 -0.086 0.000 2.526 94 S HA 0.521 4.990 4.470 -0.001 0.000 0.293 94 S C -0.156 174.346 174.600 -0.162 0.000 1.092 94 S CA -0.768 57.361 58.200 -0.118 0.000 0.980 94 S CB 2.194 65.338 63.200 -0.093 0.000 1.048 94 S HN 0.540 nan 8.310 nan 0.000 0.483 95 L N 1.015 122.067 121.223 -0.286 0.000 2.470 95 L HA 0.394 4.733 4.340 -0.001 0.000 0.219 95 L C 0.062 176.631 176.870 -0.501 0.000 1.071 95 L CA 0.971 55.537 54.840 -0.457 0.000 0.850 95 L CB -1.003 40.636 42.059 -0.700 0.000 1.040 95 L HN 0.808 nan 8.230 nan 0.000 0.475 96 H N -1.760 117.285 119.070 -0.041 0.000 2.538 96 H HA 0.366 4.922 4.556 -0.001 0.000 0.353 96 H C -1.493 173.813 175.328 -0.037 0.000 1.109 96 H CA -1.563 54.464 56.048 -0.036 0.000 1.192 96 H CB 0.995 30.734 29.762 -0.039 0.000 1.555 96 H HN -0.218 nan 8.280 nan 0.000 0.518 97 P HA 0.020 nan 4.420 nan 0.000 0.218 97 P C 0.362 177.700 177.300 0.063 0.000 1.152 97 P CA 1.040 64.195 63.100 0.091 0.000 0.826 97 P CB 0.345 32.071 31.700 0.043 0.000 0.790 98 K N -0.121 120.290 120.400 0.019 0.000 2.258 98 K HA 0.520 4.839 4.320 -0.001 0.000 0.236 98 K C -0.637 175.939 176.600 -0.039 0.000 1.008 98 K CA -1.001 55.283 56.287 -0.005 0.000 0.869 98 K CB -0.145 32.353 32.500 -0.003 0.000 1.171 98 K HN 0.071 nan 8.250 nan 0.000 0.447 99 L N 1.178 122.373 121.223 -0.047 0.000 2.416 99 L HA 0.424 4.763 4.340 -0.001 0.000 0.272 99 L C 0.213 177.055 176.870 -0.047 0.000 1.161 99 L CA 0.183 54.985 54.840 -0.063 0.000 0.845 99 L CB 0.656 42.681 42.059 -0.056 0.000 1.119 99 L HN 0.800 nan 8.230 nan 0.000 0.464 100 K N 6.000 126.369 120.400 -0.053 0.000 2.588 100 K HA 0.467 4.786 4.320 -0.001 0.000 0.250 100 K C -1.766 174.809 176.600 -0.041 0.000 0.972 100 K CA -0.508 55.756 56.287 -0.039 0.000 0.821 100 K CB 1.167 33.648 32.500 -0.033 0.000 1.249 100 K HN 0.588 nan 8.250 nan 0.000 0.442 101 I N 3.255 123.805 120.570 -0.034 0.000 2.433 101 I HA 0.354 4.524 4.170 -0.001 0.000 0.292 101 I C -0.470 175.629 176.117 -0.029 0.000 1.001 101 I CA -0.677 60.602 61.300 -0.035 0.000 1.119 101 I CB 2.032 40.011 38.000 -0.036 0.000 1.289 101 I HN 0.551 nan 8.210 nan 0.000 0.438 102 E N 5.155 125.336 120.200 -0.031 0.000 2.288 102 E HA 0.513 4.863 4.350 -0.001 0.000 0.268 102 E C -1.274 175.300 176.600 -0.044 0.000 0.885 102 E CA -0.840 55.543 56.400 -0.028 0.000 0.767 102 E CB 2.948 32.638 29.700 -0.016 0.000 1.220 102 E HN 0.502 nan 8.360 nan 0.000 0.427 103 E N 0.840 121.012 120.200 -0.047 0.000 2.256 103 E HA 0.292 4.641 4.350 -0.001 0.000 0.267 103 E C -0.854 175.703 176.600 -0.071 0.000 0.892 103 E CA -0.639 55.719 56.400 -0.070 0.000 0.775 103 E CB 2.027 31.689 29.700 -0.063 0.000 1.207 103 E HN 0.508 nan 8.360 nan 0.000 0.420 104 S N 1.921 117.553 115.700 -0.113 0.000 2.632 104 S HA 0.437 4.906 4.470 -0.001 0.000 0.267 104 S C -2.378 172.182 174.600 -0.067 0.000 1.276 104 S CA -1.263 56.879 58.200 -0.097 0.000 0.998 104 S CB 0.678 63.791 63.200 -0.144 0.000 0.953 104 S HN 0.159 nan 8.310 nan 0.000 0.547 105 P HA 0.273 nan 4.420 nan 0.000 0.271 105 P C 0.369 177.691 177.300 0.037 0.000 1.233 105 P CA -0.105 63.002 63.100 0.012 0.000 0.789 105 P CB -0.055 31.668 31.700 0.039 0.000 0.951 106 G N -0.076 108.759 108.800 0.058 0.000 2.569 106 G HA2 0.484 4.444 3.960 -0.001 0.000 0.249 106 G HA3 0.484 4.444 3.960 -0.001 0.000 0.249 106 G C -0.920 174.073 174.900 0.155 0.000 1.216 106 G CA -0.092 45.064 45.100 0.093 0.000 0.845 106 G HN 0.612 nan 8.290 nan 0.000 0.568 107 A N 0.785 123.703 122.820 0.164 0.000 2.414 107 A HA 0.710 5.029 4.320 -0.001 0.000 0.306 107 A C -0.492 177.148 177.584 0.094 0.000 1.054 107 A CA -0.653 51.435 52.037 0.084 0.000 0.724 107 A CB 1.776 20.633 19.000 -0.239 0.000 1.267 107 A HN 0.696 nan 8.150 nan 0.000 0.418 108 E N 1.285 121.608 120.200 0.205 0.000 2.175 108 E HA 0.520 4.870 4.350 -0.001 0.000 0.278 108 E C -1.460 175.197 176.600 0.095 0.000 0.969 108 E CA -0.583 55.914 56.400 0.162 0.000 0.796 108 E CB 1.187 31.002 29.700 0.191 0.000 1.104 108 E HN 0.578 nan 8.360 nan 0.000 0.395 109 L N 5.294 126.640 121.223 0.205 0.000 2.307 109 L HA 0.461 4.800 4.340 -0.001 0.000 0.284 109 L C -1.544 175.250 176.870 -0.127 0.000 1.023 109 L CA -0.630 54.274 54.840 0.107 0.000 0.810 109 L CB 1.671 43.964 42.059 0.390 0.000 1.231 109 L HN 0.390 nan 8.230 nan 0.000 0.423 110 V N 5.882 125.609 119.914 -0.312 0.000 2.444 110 V HA 0.497 4.617 4.120 -0.001 0.000 0.294 110 V C -0.570 175.458 176.094 -0.109 0.000 1.022 110 V CA -0.665 61.513 62.300 -0.203 0.000 0.850 110 V CB 1.832 33.497 31.823 -0.263 0.000 0.992 110 V HN 0.525 nan 8.190 nan 0.000 0.426 111 V N 4.603 124.494 119.914 -0.038 0.000 2.384 111 V HA 0.591 4.711 4.120 -0.001 0.000 0.287 111 V C 0.533 176.625 176.094 -0.005 0.000 1.020 111 V CA -0.312 61.972 62.300 -0.026 0.000 0.850 111 V CB 1.804 33.621 31.823 -0.010 0.000 0.987 111 V HN 1.017 nan 8.190 nan 0.000 0.436 112 T N 0.000 114.551 114.554 -0.005 0.000 3.816 112 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 112 T CA 0.000 62.106 62.100 0.010 0.000 1.349 112 T CB 0.000 68.879 68.868 0.019 0.000 0.612 112 T HN 0.000 nan 8.240 nan 0.000 0.658