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 2wgm_1_c DATA FIRST_RESID 1 DATA SEQUENCE MDMLFAKTVV LAASAVGAGT AMIAGIGPGV GQGYAAGKAV ESVARQPEAK DATA SEQUENCE GDIISTMVLG QAVAESTGIY SLVIALILLY ANPFVGLLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.031 0.000 1.140 1 M CA 0.000 55.225 55.300 -0.125 0.000 0.988 1 M CB 0.000 32.474 32.600 -0.211 0.000 1.302 2 D N 2.945 123.364 120.400 0.032 0.000 2.348 2 D HA 0.334 4.974 4.640 0.000 0.000 0.249 2 D C 0.735 177.090 176.300 0.090 0.000 1.110 2 D CA -0.664 53.375 54.000 0.064 0.000 0.967 2 D CB 0.894 41.744 40.800 0.083 0.000 1.139 2 D HN 0.700 nan 8.370 nan 0.000 0.466 3 M N 0.958 120.599 119.600 0.069 0.000 2.229 3 M HA 0.027 4.507 4.480 0.000 0.000 0.264 3 M C 1.352 177.704 176.300 0.086 0.000 1.063 3 M CA 1.128 56.468 55.300 0.066 0.000 1.114 3 M CB -0.695 31.932 32.600 0.046 0.000 1.387 3 M HN 0.605 nan 8.290 nan 0.000 0.420 4 L N -0.594 120.682 121.223 0.088 0.000 2.056 4 L HA -0.081 4.259 4.340 0.000 0.000 0.207 4 L C 2.128 179.059 176.870 0.103 0.000 1.078 4 L CA 1.850 56.732 54.840 0.070 0.000 0.749 4 L CB -1.121 40.962 42.059 0.040 0.000 0.901 4 L HN 0.431 nan 8.230 nan 0.000 0.433 5 F N -0.296 119.654 119.950 -0.000 0.000 2.134 5 F HA -0.212 4.315 4.527 -0.000 0.000 0.299 5 F C 2.339 178.136 175.800 -0.005 0.000 1.097 5 F CA 1.232 59.230 58.000 -0.003 0.000 1.264 5 F CB -0.081 38.916 39.000 -0.005 0.000 1.001 5 F HN 0.195 nan 8.300 nan 0.000 0.479 6 A N 0.251 123.239 122.820 0.281 0.000 1.877 6 A HA -0.232 4.088 4.320 0.000 0.000 0.216 6 A C 2.126 179.781 177.584 0.119 0.000 1.186 6 A CA 1.911 54.040 52.037 0.152 0.000 0.620 6 A CB -0.662 18.383 19.000 0.075 0.000 0.822 6 A HN 0.398 nan 8.150 nan 0.000 0.443 7 K N -1.017 119.442 120.400 0.098 0.000 2.097 7 K HA -0.090 4.230 4.320 0.000 0.000 0.206 7 K C 2.119 178.754 176.600 0.057 0.000 1.049 7 K CA 1.649 57.979 56.287 0.071 0.000 0.933 7 K CB -0.375 32.158 32.500 0.054 0.000 0.717 7 K HN 0.471 nan 8.250 nan 0.000 0.442 8 T N 0.937 115.521 114.554 0.050 0.000 2.708 8 T HA -0.129 4.221 4.350 0.000 0.000 0.266 8 T C 1.958 176.671 174.700 0.022 0.000 1.037 8 T CA 1.681 63.782 62.100 0.002 0.000 1.146 8 T CB -0.160 68.654 68.868 -0.090 0.000 0.865 8 T HN 0.235 nan 8.240 nan 0.000 0.435 9 V N -0.172 119.790 119.914 0.080 0.000 2.788 9 V HA 0.070 4.190 4.120 0.000 0.000 0.251 9 V C 2.254 178.363 176.094 0.024 0.000 1.068 9 V CA 0.861 63.203 62.300 0.069 0.000 1.090 9 V CB -0.675 31.230 31.823 0.137 0.000 0.710 9 V HN 0.288 nan 8.190 nan 0.000 0.467 10 V N 0.339 120.267 119.914 0.023 0.000 2.358 10 V HA -0.126 3.994 4.120 0.000 0.000 0.246 10 V C 2.559 178.674 176.094 0.034 0.000 1.047 10 V CA 2.451 64.745 62.300 -0.011 0.000 1.035 10 V CB -0.279 31.554 31.823 0.016 0.000 0.658 10 V HN 0.535 nan 8.190 nan 0.000 0.452 11 L N -0.339 120.913 121.223 0.049 0.000 2.109 11 L HA -0.059 4.281 4.340 0.000 0.000 0.207 11 L C 2.694 179.577 176.870 0.022 0.000 1.086 11 L CA 1.330 56.198 54.840 0.046 0.000 0.760 11 L CB -0.762 41.314 42.059 0.029 0.000 0.910 11 L HN 0.343 nan 8.230 nan 0.000 0.437 12 A N 0.262 123.087 122.820 0.009 0.000 1.902 12 A HA -0.183 4.137 4.320 0.000 0.000 0.217 12 A C 2.510 180.095 177.584 0.001 0.000 1.181 12 A CA 1.767 53.803 52.037 -0.001 0.000 0.623 12 A CB -0.669 18.326 19.000 -0.007 0.000 0.818 12 A HN 0.392 nan 8.150 nan 0.000 0.443 13 A N -0.857 121.962 122.820 -0.002 0.000 1.969 13 A HA -0.016 4.304 4.320 0.000 0.000 0.218 13 A C 2.385 179.978 177.584 0.015 0.000 1.169 13 A CA 1.899 53.929 52.037 -0.011 0.000 0.635 13 A CB -0.645 18.323 19.000 -0.053 0.000 0.810 13 A HN 0.435 nan 8.150 nan 0.000 0.445 14 S N -0.340 115.387 115.700 0.045 0.000 2.387 14 S HA 0.060 4.530 4.470 0.000 0.000 0.226 14 S C 2.282 176.908 174.600 0.043 0.000 1.026 14 S CA 0.927 59.180 58.200 0.090 0.000 0.972 14 S CB -0.314 62.967 63.200 0.134 0.000 0.814 14 S HN 0.769 nan 8.310 nan 0.000 0.477 15 A N 1.129 123.959 122.820 0.016 0.000 1.902 15 A HA -0.037 4.283 4.320 0.000 0.000 0.217 15 A C 2.304 179.890 177.584 0.005 0.000 1.181 15 A CA 1.422 53.458 52.037 -0.002 0.000 0.623 15 A CB -0.882 18.110 19.000 -0.012 0.000 0.818 15 A HN 0.336 nan 8.150 nan 0.000 0.443 16 V N -0.087 119.831 119.914 0.008 0.000 2.343 16 V HA -0.171 3.949 4.120 0.000 0.000 0.247 16 V C 2.809 178.913 176.094 0.017 0.000 1.051 16 V CA 1.973 64.278 62.300 0.008 0.000 1.036 16 V CB -1.379 30.446 31.823 0.004 0.000 0.654 16 V HN 0.617 nan 8.190 nan 0.000 0.451 17 G N -0.563 108.253 108.800 0.027 0.000 2.422 17 G HA2 -0.187 3.773 3.960 0.000 0.000 0.218 17 G HA3 -0.187 3.773 3.960 0.000 0.000 0.218 17 G C 1.746 176.669 174.900 0.040 0.000 1.146 17 G CA 1.036 46.160 45.100 0.040 0.000 0.769 17 G HN 0.603 nan 8.290 nan 0.000 0.547 18 A N 0.855 123.695 122.820 0.034 0.000 1.898 18 A HA 0.216 4.536 4.320 0.000 0.000 0.216 18 A C 2.710 180.307 177.584 0.022 0.000 1.181 18 A CA 1.960 54.014 52.037 0.027 0.000 0.620 18 A CB -1.031 17.976 19.000 0.012 0.000 0.819 18 A HN 0.493 nan 8.150 nan 0.000 0.442 19 G N -1.033 107.776 108.800 0.015 0.000 2.418 19 G HA2 -0.157 3.803 3.960 0.000 0.000 0.217 19 G HA3 -0.157 3.803 3.960 0.000 0.000 0.217 19 G C 1.554 176.464 174.900 0.017 0.000 1.158 19 G CA 1.662 46.770 45.100 0.013 0.000 0.771 19 G HN 0.425 nan 8.290 nan 0.000 0.545 20 T N 1.566 116.131 114.554 0.019 0.000 2.821 20 T HA 0.045 4.395 4.350 0.000 0.000 0.267 20 T C 2.804 177.519 174.700 0.025 0.000 1.046 20 T CA 1.382 63.494 62.100 0.020 0.000 1.139 20 T CB -0.315 68.565 68.868 0.020 0.000 0.871 20 T HN 0.369 nan 8.240 nan 0.000 0.454 21 A N 1.759 124.598 122.820 0.031 0.000 1.972 21 A HA -0.043 4.277 4.320 0.000 0.000 0.219 21 A C 2.156 179.761 177.584 0.035 0.000 1.169 21 A CA 1.193 53.253 52.037 0.038 0.000 0.635 21 A CB -0.520 18.508 19.000 0.046 0.000 0.810 21 A HN 0.310 nan 8.150 nan 0.000 0.446 22 M N -0.266 119.351 119.600 0.029 0.000 2.549 22 M HA 0.046 4.526 4.480 0.000 0.000 0.260 22 M C 1.736 178.048 176.300 0.020 0.000 1.076 22 M CA 0.591 55.906 55.300 0.025 0.000 1.090 22 M CB -1.224 31.389 32.600 0.022 0.000 1.418 22 M HN 0.432 nan 8.290 nan 0.000 0.486 23 I N 0.223 120.805 120.570 0.019 0.000 2.530 23 I HA -0.247 3.923 4.170 0.000 0.000 0.257 23 I C 2.365 178.491 176.117 0.015 0.000 1.179 23 I CA 0.844 62.153 61.300 0.016 0.000 1.440 23 I CB -0.562 37.447 38.000 0.015 0.000 1.087 23 I HN 0.214 nan 8.210 nan 0.000 0.440 24 A N 1.022 123.854 122.820 0.020 0.000 2.070 24 A HA -0.123 4.197 4.320 0.000 0.000 0.220 24 A C 2.411 179.999 177.584 0.007 0.000 1.159 24 A CA 1.602 53.650 52.037 0.018 0.000 0.656 24 A CB -1.190 17.827 19.000 0.029 0.000 0.800 24 A HN 0.472 nan 8.150 nan 0.000 0.453 25 G N 0.122 108.926 108.800 0.006 0.000 2.479 25 G HA2 -0.190 3.770 3.960 0.000 0.000 0.220 25 G HA3 -0.190 3.770 3.960 0.000 0.000 0.220 25 G C 1.394 176.294 174.900 0.000 0.000 1.115 25 G CA 0.975 46.075 45.100 0.000 0.000 0.757 25 G HN 0.533 nan 8.290 nan 0.000 0.560 26 I N 1.223 121.795 120.570 0.004 0.000 2.194 26 I HA -0.179 3.991 4.170 0.000 0.000 0.246 26 I C 3.053 179.171 176.117 0.002 0.000 1.093 26 I CA 1.140 62.442 61.300 0.004 0.000 1.355 26 I CB -0.517 37.486 38.000 0.005 0.000 1.046 26 I HN 0.257 nan 8.210 nan 0.000 0.413 27 G N 1.602 110.402 108.800 -0.001 0.000 2.511 27 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 27 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 27 G C -0.563 174.334 174.900 -0.005 0.000 1.218 27 G CA 0.793 45.890 45.100 -0.004 0.000 0.788 27 G HN 0.299 nan 8.290 nan 0.000 0.560 28 P HA -0.047 nan 4.420 nan 0.000 0.218 28 P C 2.067 179.368 177.300 0.001 0.000 1.148 28 P CA 1.679 64.772 63.100 -0.012 0.000 0.822 28 P CB -0.430 31.254 31.700 -0.028 0.000 0.784 29 G N -0.347 108.455 108.800 0.003 0.000 2.421 29 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 29 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 29 G C 1.609 176.522 174.900 0.022 0.000 1.171 29 G CA 0.777 45.883 45.100 0.010 0.000 0.775 29 G HN 0.156 nan 8.290 nan 0.000 0.543 30 V N 1.464 121.391 119.914 0.021 0.000 2.244 30 V HA -0.032 4.088 4.120 0.000 0.000 0.244 30 V C 3.163 179.291 176.094 0.056 0.000 1.042 30 V CA 2.094 64.413 62.300 0.032 0.000 1.006 30 V CB -1.164 30.668 31.823 0.015 0.000 0.641 30 V HN 0.429 nan 8.190 nan 0.000 0.446 31 G N -1.095 107.728 108.800 0.039 0.000 2.421 31 G HA2 -0.273 3.687 3.960 0.000 0.000 0.216 31 G HA3 -0.273 3.687 3.960 0.000 0.000 0.216 31 G C 1.512 176.474 174.900 0.104 0.000 1.171 31 G CA 0.834 45.968 45.100 0.057 0.000 0.775 31 G HN 0.560 nan 8.290 nan 0.000 0.543 32 Q N -0.044 119.794 119.800 0.062 0.000 2.172 32 Q HA 0.038 4.378 4.340 0.000 0.000 0.200 32 Q C 2.803 178.835 176.000 0.054 0.000 0.964 32 Q CA 0.817 56.651 55.803 0.051 0.000 0.855 32 Q CB -0.220 28.531 28.738 0.022 0.000 0.918 32 Q HN 0.458 nan 8.270 nan 0.000 0.444 33 G N 0.090 108.927 108.800 0.061 0.000 2.408 33 G HA2 -0.299 3.661 3.960 0.000 0.000 0.217 33 G HA3 -0.299 3.661 3.960 0.000 0.000 0.217 33 G C 1.168 176.103 174.900 0.059 0.000 1.150 33 G CA 0.613 45.741 45.100 0.048 0.000 0.776 33 G HN 0.380 nan 8.290 nan 0.000 0.542 34 Y N 2.005 122.302 120.300 -0.005 0.000 2.145 34 Y HA -0.023 4.527 4.550 -0.000 0.000 0.286 34 Y C 2.899 178.796 175.900 -0.004 0.000 1.145 34 Y CA 1.618 59.716 58.100 -0.004 0.000 1.148 34 Y CB -0.358 38.100 38.460 -0.004 0.000 0.981 34 Y HN 0.238 nan 8.280 nan 0.000 0.507 35 A N 0.555 123.411 122.820 0.059 0.000 1.933 35 A HA -0.126 4.194 4.320 0.000 0.000 0.218 35 A C 2.400 179.924 177.584 -0.100 0.000 1.175 35 A CA 1.831 53.852 52.037 -0.027 0.000 0.628 35 A CB -1.486 17.548 19.000 0.057 0.000 0.814 35 A HN 0.639 nan 8.150 nan 0.000 0.444 36 A N -0.491 122.289 122.820 -0.065 0.000 1.933 36 A HA 0.127 4.447 4.320 0.000 0.000 0.218 36 A C 2.382 179.905 177.584 -0.102 0.000 1.175 36 A CA 1.867 53.867 52.037 -0.063 0.000 0.628 36 A CB -1.291 17.689 19.000 -0.033 0.000 0.814 36 A HN 0.711 nan 8.150 nan 0.000 0.444 37 G N -0.351 108.357 108.800 -0.153 0.000 2.408 37 G HA2 -0.169 3.791 3.960 0.000 0.000 0.217 37 G HA3 -0.169 3.791 3.960 0.000 0.000 0.217 37 G C 1.578 176.355 174.900 -0.205 0.000 1.150 37 G CA 0.947 45.945 45.100 -0.170 0.000 0.776 37 G HN 0.405 nan 8.290 nan 0.000 0.542 38 K N 0.981 121.200 120.400 -0.301 0.000 2.155 38 K HA 0.148 4.468 4.320 0.000 0.000 0.203 38 K C 2.796 179.317 176.600 -0.131 0.000 1.052 38 K CA 1.011 57.151 56.287 -0.244 0.000 0.948 38 K CB -0.635 31.684 32.500 -0.301 0.000 0.728 38 K HN 0.261 nan 8.250 nan 0.000 0.448 39 A N 1.167 123.921 122.820 -0.109 0.000 1.933 39 A HA -0.101 4.219 4.320 0.000 0.000 0.218 39 A C 2.499 180.049 177.584 -0.056 0.000 1.175 39 A CA 1.382 53.380 52.037 -0.066 0.000 0.628 39 A CB -0.613 18.357 19.000 -0.051 0.000 0.814 39 A HN 0.044 nan 8.150 nan 0.000 0.444 40 V N 0.032 119.907 119.914 -0.064 0.000 2.343 40 V HA -0.261 3.859 4.120 0.000 0.000 0.247 40 V C 2.530 178.596 176.094 -0.047 0.000 1.051 40 V CA 2.301 64.572 62.300 -0.050 0.000 1.036 40 V CB -0.625 31.168 31.823 -0.050 0.000 0.654 40 V HN 0.794 nan 8.190 nan 0.000 0.451 41 E N -0.297 119.867 120.200 -0.060 0.000 2.153 41 E HA -0.184 4.166 4.350 0.000 0.000 0.194 41 E C 2.254 178.830 176.600 -0.039 0.000 0.988 41 E CA 1.462 57.833 56.400 -0.050 0.000 0.811 41 E CB -0.009 29.653 29.700 -0.063 0.000 0.746 41 E HN 0.568 nan 8.360 nan 0.000 0.466 42 S N -0.177 115.498 115.700 -0.042 0.000 2.406 42 S HA -0.086 4.384 4.470 0.000 0.000 0.224 42 S C 2.026 176.612 174.600 -0.024 0.000 1.030 42 S CA 0.869 59.050 58.200 -0.031 0.000 0.958 42 S CB 0.277 63.458 63.200 -0.032 0.000 0.811 42 S HN 0.421 nan 8.310 nan 0.000 0.489 43 V N 0.268 120.167 119.914 -0.025 0.000 2.667 43 V HA 0.126 4.246 4.120 0.000 0.000 0.252 43 V C 2.172 178.256 176.094 -0.017 0.000 1.065 43 V CA 1.237 63.526 62.300 -0.019 0.000 1.083 43 V CB -1.278 30.533 31.823 -0.019 0.000 0.692 43 V HN 0.367 nan 8.190 nan 0.000 0.468 44 A N 1.055 123.864 122.820 -0.019 0.000 1.898 44 A HA -0.072 4.248 4.320 0.000 0.000 0.216 44 A C 2.453 180.029 177.584 -0.013 0.000 1.181 44 A CA 1.725 53.753 52.037 -0.016 0.000 0.620 44 A CB -0.471 18.519 19.000 -0.018 0.000 0.819 44 A HN 0.550 nan 8.150 nan 0.000 0.442 45 R N -0.623 119.868 120.500 -0.014 0.000 2.119 45 R HA 0.019 4.359 4.340 0.000 0.000 0.222 45 R C 0.082 176.376 176.300 -0.010 0.000 1.088 45 R CA 1.039 57.132 56.100 -0.011 0.000 0.984 45 R CB 0.020 30.312 30.300 -0.012 0.000 0.884 45 R HN 0.571 nan 8.270 nan 0.000 0.447 46 Q N -0.136 119.658 119.800 -0.011 0.000 3.075 46 Q HA 0.207 4.547 4.340 0.000 0.000 0.318 46 Q C -2.368 173.626 176.000 -0.009 0.000 0.907 46 Q CA -1.572 54.225 55.803 -0.009 0.000 0.882 46 Q CB 1.703 30.436 28.738 -0.009 0.000 1.386 46 Q HN 0.021 nan 8.270 nan 0.000 0.408 47 P HA -0.214 nan 4.420 nan 0.000 0.220 47 P C 0.547 177.843 177.300 -0.007 0.000 1.144 47 P CA 1.458 64.553 63.100 -0.008 0.000 0.800 47 P CB 0.383 32.079 31.700 -0.007 0.000 0.772 48 E N -0.170 120.027 120.200 -0.006 0.000 2.216 48 E HA 0.029 4.379 4.350 0.000 0.000 0.192 48 E C 1.697 178.294 176.600 -0.005 0.000 0.988 48 E CA 0.929 57.326 56.400 -0.005 0.000 0.834 48 E CB -1.074 28.623 29.700 -0.004 0.000 0.772 48 E HN 0.155 nan 8.360 nan 0.000 0.479 49 A N 1.133 123.949 122.820 -0.006 0.000 2.370 49 A HA 0.097 4.417 4.320 0.000 0.000 0.238 49 A C 1.698 179.278 177.584 -0.007 0.000 1.289 49 A CA 0.035 52.069 52.037 -0.006 0.000 0.885 49 A CB -0.448 18.548 19.000 -0.006 0.000 0.961 49 A HN 0.115 nan 8.150 nan 0.000 0.499 50 K N 0.178 120.574 120.400 -0.008 0.000 2.063 50 K HA -0.149 4.171 4.320 0.000 0.000 0.208 50 K C 1.974 178.570 176.600 -0.008 0.000 1.048 50 K CA 1.652 57.934 56.287 -0.009 0.000 0.928 50 K CB -0.436 32.059 32.500 -0.008 0.000 0.713 50 K HN 0.416 nan 8.250 nan 0.000 0.442 51 G N 1.040 109.836 108.800 -0.006 0.000 2.459 51 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 51 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 51 G C 1.081 175.978 174.900 -0.005 0.000 1.183 51 G CA 1.219 46.316 45.100 -0.005 0.000 0.776 51 G HN 0.337 nan 8.290 nan 0.000 0.552 52 D N 0.369 120.766 120.400 -0.004 0.000 2.144 52 D HA -0.038 4.602 4.640 0.000 0.000 0.199 52 D C 2.547 178.844 176.300 -0.005 0.000 0.984 52 D CA 0.343 54.341 54.000 -0.004 0.000 0.834 52 D CB -0.129 40.670 40.800 -0.003 0.000 0.955 52 D HN 0.371 nan 8.370 nan 0.000 0.465 53 I N 0.432 120.997 120.570 -0.008 0.000 2.179 53 I HA -0.223 3.947 4.170 0.000 0.000 0.242 53 I C 2.326 178.436 176.117 -0.011 0.000 1.088 53 I CA 0.850 62.143 61.300 -0.011 0.000 1.357 53 I CB -0.032 37.959 38.000 -0.015 0.000 1.051 53 I HN -0.037 nan 8.210 nan 0.000 0.409 54 I N 0.101 120.665 120.570 -0.010 0.000 2.406 54 I HA -0.220 3.950 4.170 0.000 0.000 0.249 54 I C 2.725 178.838 176.117 -0.007 0.000 1.122 54 I CA 1.327 62.621 61.300 -0.010 0.000 1.431 54 I CB -0.226 37.769 38.000 -0.009 0.000 1.087 54 I HN 0.296 nan 8.210 nan 0.000 0.424 55 S N -0.282 115.415 115.700 -0.005 0.000 2.383 55 S HA -0.144 4.326 4.470 0.000 0.000 0.227 55 S C 1.948 176.548 174.600 -0.001 0.000 1.026 55 S CA 1.621 59.820 58.200 -0.003 0.000 0.981 55 S CB -0.700 62.499 63.200 -0.002 0.000 0.818 55 S HN 0.321 nan 8.310 nan 0.000 0.472 56 T N 2.153 116.706 114.554 -0.001 0.000 2.857 56 T HA 0.094 4.444 4.350 0.000 0.000 0.266 56 T C 1.708 176.409 174.700 0.002 0.000 1.048 56 T CA 1.364 63.465 62.100 0.002 0.000 1.139 56 T CB -0.370 68.499 68.868 0.002 0.000 0.874 56 T HN 0.456 nan 8.240 nan 0.000 0.455 57 M N 0.886 120.484 119.600 -0.002 0.000 2.117 57 M HA -0.097 4.383 4.480 0.000 0.000 0.262 57 M C 2.099 178.399 176.300 0.000 0.000 1.065 57 M CA 1.573 56.871 55.300 -0.003 0.000 1.114 57 M CB -0.231 32.363 32.600 -0.011 0.000 1.361 57 M HN 0.079 nan 8.290 nan 0.000 0.408 58 V N 0.735 120.648 119.914 -0.002 0.000 2.358 58 V HA -0.268 3.852 4.120 0.000 0.000 0.246 58 V C 2.392 178.486 176.094 -0.001 0.000 1.047 58 V CA 1.490 63.789 62.300 -0.002 0.000 1.035 58 V CB -0.645 31.176 31.823 -0.003 0.000 0.658 58 V HN 0.559 nan 8.190 nan 0.000 0.452 59 L N 0.361 121.585 121.223 0.001 0.000 1.994 59 L HA -0.120 4.220 4.340 0.000 0.000 0.208 59 L C 2.424 179.297 176.870 0.004 0.000 1.071 59 L CA 2.259 57.101 54.840 0.002 0.000 0.745 59 L CB -0.960 41.101 42.059 0.004 0.000 0.892 59 L HN 0.447 nan 8.230 nan 0.000 0.431 60 G N -1.320 107.485 108.800 0.008 0.000 2.422 60 G HA2 -0.263 3.697 3.960 0.000 0.000 0.218 60 G HA3 -0.263 3.697 3.960 0.000 0.000 0.218 60 G C 1.412 176.319 174.900 0.011 0.000 1.146 60 G CA 0.393 45.501 45.100 0.014 0.000 0.769 60 G HN 0.469 nan 8.290 nan 0.000 0.547 61 Q N -0.035 119.770 119.800 0.008 0.000 2.123 61 Q HA 0.098 4.438 4.340 0.000 0.000 0.199 61 Q C 3.024 179.019 176.000 -0.009 0.000 0.966 61 Q CA 0.931 56.736 55.803 0.004 0.000 0.845 61 Q CB -0.185 28.555 28.738 0.003 0.000 0.907 61 Q HN 0.470 nan 8.270 nan 0.000 0.439 62 A N 0.351 123.165 122.820 -0.010 0.000 1.908 62 A HA -0.156 4.164 4.320 0.000 0.000 0.218 62 A C 2.297 179.864 177.584 -0.028 0.000 1.181 62 A CA 1.362 53.388 52.037 -0.018 0.000 0.627 62 A CB -0.738 18.255 19.000 -0.011 0.000 0.818 62 A HN 0.215 nan 8.150 nan 0.000 0.445 63 V N -0.225 119.679 119.914 -0.017 0.000 2.343 63 V HA -0.246 3.874 4.120 0.000 0.000 0.247 63 V C 2.963 179.034 176.094 -0.038 0.000 1.051 63 V CA 1.929 64.217 62.300 -0.020 0.000 1.036 63 V CB -1.087 30.734 31.823 -0.003 0.000 0.654 63 V HN 0.612 nan 8.190 nan 0.000 0.451 64 A N -0.362 122.441 122.820 -0.028 0.000 2.172 64 A HA -0.175 4.145 4.320 0.000 0.000 0.216 64 A C 2.104 179.651 177.584 -0.062 0.000 1.154 64 A CA 1.594 53.611 52.037 -0.033 0.000 0.701 64 A CB -0.380 18.615 19.000 -0.009 0.000 0.789 64 A HN 0.580 nan 8.150 nan 0.000 0.465 65 E N 0.556 120.711 120.200 -0.074 0.000 2.299 65 E HA -0.096 4.254 4.350 0.000 0.000 0.193 65 E C 2.036 178.528 176.600 -0.179 0.000 0.998 65 E CA 1.181 57.525 56.400 -0.094 0.000 0.851 65 E CB -0.282 29.377 29.700 -0.068 0.000 0.795 65 E HN 0.643 nan 8.360 nan 0.000 0.492 66 S N -0.692 114.860 115.700 -0.246 0.000 2.370 66 S HA -0.229 4.241 4.470 0.000 0.000 0.226 66 S C 2.159 176.195 174.600 -0.940 0.000 1.033 66 S CA 1.791 59.687 58.200 -0.507 0.000 1.011 66 S CB -1.282 61.665 63.200 -0.421 0.000 0.852 66 S HN 0.430 nan 8.310 nan 0.000 0.457 67 T N -1.506 112.693 114.554 -0.591 0.000 2.995 67 T HA 0.213 4.563 4.350 0.000 0.000 0.269 67 T C 1.958 176.549 174.700 -0.182 0.000 1.091 67 T CA 0.898 62.766 62.100 -0.386 0.000 1.128 67 T CB -0.997 67.833 68.868 -0.064 0.000 0.891 67 T HN 0.482 nan 8.240 nan 0.000 0.492 68 G N 2.039 110.738 108.800 -0.168 0.000 2.418 68 G HA2 -0.060 3.900 3.960 0.000 0.000 0.217 68 G HA3 -0.060 3.900 3.960 0.000 0.000 0.217 68 G C 1.442 176.298 174.900 -0.074 0.000 1.158 68 G CA 0.647 45.696 45.100 -0.084 0.000 0.771 68 G HN 0.454 nan 8.290 nan 0.000 0.545 69 I N 0.213 120.696 120.570 -0.145 0.000 2.315 69 I HA -0.059 4.111 4.170 0.000 0.000 0.248 69 I C 2.492 178.637 176.117 0.047 0.000 1.117 69 I CA 0.504 61.761 61.300 -0.072 0.000 1.404 69 I CB -1.225 36.713 38.000 -0.103 0.000 1.071 69 I HN 0.138 nan 8.210 nan 0.000 0.419 70 Y N 1.216 121.523 120.300 0.012 0.000 2.145 70 Y HA -0.135 4.415 4.550 -0.000 0.000 0.286 70 Y C 3.007 178.915 175.900 0.014 0.000 1.145 70 Y CA 0.809 58.916 58.100 0.011 0.000 1.148 70 Y CB -1.439 37.027 38.460 0.010 0.000 0.981 70 Y HN 0.088 nan 8.280 nan 0.000 0.507 71 S N 0.000 115.800 115.700 0.166 0.000 2.368 71 S HA -0.149 4.321 4.470 0.000 0.000 0.225 71 S C 2.107 176.752 174.600 0.076 0.000 1.030 71 S CA 1.115 59.375 58.200 0.101 0.000 0.999 71 S CB -0.679 62.561 63.200 0.067 0.000 0.844 71 S HN 0.337 nan 8.310 nan 0.000 0.459 72 L N 1.710 122.972 121.223 0.064 0.000 2.042 72 L HA -0.041 4.299 4.340 0.000 0.000 0.210 72 L C 2.119 179.031 176.870 0.070 0.000 1.076 72 L CA 1.602 56.476 54.840 0.057 0.000 0.749 72 L CB -0.677 41.407 42.059 0.042 0.000 0.893 72 L HN 0.129 nan 8.230 nan 0.000 0.432 73 V N -0.454 119.511 119.914 0.085 0.000 2.358 73 V HA -0.244 3.876 4.120 0.000 0.000 0.246 73 V C 2.491 178.623 176.094 0.064 0.000 1.047 73 V CA 1.383 63.731 62.300 0.079 0.000 1.035 73 V CB -0.474 31.406 31.823 0.095 0.000 0.658 73 V HN 0.353 nan 8.190 nan 0.000 0.452 74 I N 0.652 121.260 120.570 0.065 0.000 2.226 74 I HA -0.193 3.977 4.170 0.000 0.000 0.245 74 I C 2.673 178.815 176.117 0.042 0.000 1.100 74 I CA 1.938 63.265 61.300 0.045 0.000 1.374 74 I CB -1.552 36.479 38.000 0.052 0.000 1.057 74 I HN 0.309 nan 8.210 nan 0.000 0.413 75 A N 0.646 123.495 122.820 0.049 0.000 1.930 75 A HA -0.126 4.194 4.320 0.000 0.000 0.217 75 A C 2.363 179.970 177.584 0.039 0.000 1.175 75 A CA 1.153 53.213 52.037 0.039 0.000 0.627 75 A CB -0.716 18.307 19.000 0.039 0.000 0.815 75 A HN 0.405 nan 8.150 nan 0.000 0.443 76 L N -0.791 120.477 121.223 0.076 0.000 2.217 76 L HA -0.056 4.284 4.340 0.000 0.000 0.211 76 L C 2.315 179.260 176.870 0.125 0.000 1.107 76 L CA 0.584 55.510 54.840 0.143 0.000 0.783 76 L CB -0.354 41.806 42.059 0.168 0.000 0.919 76 L HN 0.368 nan 8.230 nan 0.000 0.442 77 I N -0.301 120.306 120.570 0.061 0.000 2.202 77 I HA -0.292 3.878 4.170 0.000 0.000 0.242 77 I C 2.328 178.439 176.117 -0.009 0.000 1.091 77 I CA 1.289 62.603 61.300 0.023 0.000 1.368 77 I CB -0.110 37.881 38.000 -0.015 0.000 1.058 77 I HN 0.187 nan 8.210 nan 0.000 0.410 78 L N 0.072 121.287 121.223 -0.013 0.000 2.131 78 L HA -0.202 4.138 4.340 0.000 0.000 0.210 78 L C 2.333 179.175 176.870 -0.047 0.000 1.092 78 L CA 1.155 55.987 54.840 -0.013 0.000 0.759 78 L CB -0.317 41.759 42.059 0.028 0.000 0.903 78 L HN 0.296 nan 8.230 nan 0.000 0.435 79 L N -2.447 118.712 121.223 -0.107 0.000 2.202 79 L HA -0.094 4.246 4.340 0.000 0.000 0.205 79 L C 1.595 178.238 176.870 -0.378 0.000 1.083 79 L CA 1.137 55.794 54.840 -0.305 0.000 0.790 79 L CB -0.135 41.611 42.059 -0.523 0.000 0.942 79 L HN 0.241 nan 8.230 nan 0.000 0.452 80 Y N -1.408 118.893 120.300 0.001 0.000 2.471 80 Y HA 0.400 4.950 4.550 0.000 0.000 0.249 80 Y C 1.038 176.932 175.900 -0.010 0.000 1.116 80 Y CA -0.045 58.054 58.100 -0.002 0.000 1.240 80 Y CB 0.882 39.341 38.460 -0.001 0.000 1.251 80 Y HN -0.003 nan 8.280 nan 0.000 0.527 81 A N 0.446 123.328 122.820 0.104 0.000 3.045 81 A HA 0.140 4.460 4.320 0.000 0.000 0.244 81 A C -0.646 176.925 177.584 -0.022 0.000 0.917 81 A CA -0.511 51.550 52.037 0.041 0.000 1.075 81 A CB -0.365 18.655 19.000 0.035 0.000 1.202 81 A HN 0.196 nan 8.150 nan 0.000 0.486 82 N N 1.708 120.393 118.700 -0.026 0.000 2.411 82 N HA 0.064 4.804 4.740 0.000 0.000 0.265 82 N C -1.747 173.686 175.510 -0.128 0.000 1.266 82 N CA -0.363 52.642 53.050 -0.074 0.000 0.889 82 N CB 1.247 39.731 38.487 -0.005 0.000 1.069 82 N HN 0.153 nan 8.380 nan 0.000 0.476 83 P HA 0.115 nan 4.420 nan 0.000 0.251 83 P C 0.564 177.705 177.300 -0.265 0.000 1.223 83 P CA 0.545 63.455 63.100 -0.316 0.000 0.796 83 P CB 0.110 31.541 31.700 -0.448 0.000 1.068 84 F N 0.061 120.017 119.950 0.009 0.000 2.317 84 F HA -0.070 4.457 4.527 0.000 0.000 0.293 84 F C 2.376 178.182 175.800 0.011 0.000 1.085 84 F CA 0.394 58.399 58.000 0.009 0.000 1.390 84 F CB -0.857 38.148 39.000 0.008 0.000 1.077 84 F HN -0.284 nan 8.300 nan 0.000 0.517 85 V N -1.272 118.747 119.914 0.175 0.000 2.469 85 V HA -0.152 3.968 4.120 0.000 0.000 0.251 85 V C 2.146 178.286 176.094 0.076 0.000 1.064 85 V CA 2.125 64.491 62.300 0.109 0.000 1.066 85 V CB -1.770 30.097 31.823 0.074 0.000 0.667 85 V HN 0.331 nan 8.190 nan 0.000 0.461 86 G N -0.049 108.786 108.800 0.058 0.000 2.511 86 G HA2 0.038 3.998 3.960 0.000 0.000 0.217 86 G HA3 0.038 3.998 3.960 0.000 0.000 0.217 86 G C 1.454 176.382 174.900 0.047 0.000 1.133 86 G CA 0.604 45.727 45.100 0.040 0.000 0.792 86 G HN 0.545 nan 8.290 nan 0.000 0.539 87 L N 0.192 121.458 121.223 0.072 0.000 2.492 87 L HA 0.274 4.614 4.340 0.000 0.000 0.223 87 L C 0.709 177.617 176.870 0.063 0.000 1.132 87 L CA -0.149 54.735 54.840 0.073 0.000 0.850 87 L CB -0.149 41.978 42.059 0.112 0.000 0.966 87 L HN 0.080 nan 8.230 nan 0.000 0.454 88 L N 1.122 122.384 121.223 0.066 0.000 2.369 88 L HA 0.306 4.646 4.340 0.000 0.000 0.279 88 L C 1.109 178.000 176.870 0.036 0.000 1.108 88 L CA 0.092 54.962 54.840 0.050 0.000 0.852 88 L CB -0.067 42.026 42.059 0.056 0.000 1.169 88 L HN 0.265 nan 8.230 nan 0.000 0.452 89 G N 0.000 108.815 108.800 0.026 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.111 45.100 0.019 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925