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 1a8g_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMNLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.318 177.300 0.030 0.000 1.155 1 P CA 0.000 63.126 63.100 0.043 0.000 0.800 1 P CB 0.000 31.727 31.700 0.045 0.000 0.726 2 Q N 0.296 120.116 119.800 0.034 0.000 2.282 2 Q HA 0.740 5.080 4.340 0.000 0.000 0.260 2 Q C -0.530 175.494 176.000 0.041 0.000 0.964 2 Q CA -0.082 55.742 55.803 0.035 0.000 0.880 2 Q CB 1.728 30.490 28.738 0.041 0.000 1.286 2 Q HN 0.325 nan 8.270 nan 0.000 0.445 3 I N 1.680 122.273 120.570 0.038 0.000 2.499 3 I HA 0.402 4.572 4.170 0.000 0.000 0.288 3 I C -0.056 176.088 176.117 0.045 0.000 1.048 3 I CA -0.857 60.469 61.300 0.043 0.000 1.062 3 I CB 2.137 40.151 38.000 0.023 0.000 1.238 3 I HN 0.641 nan 8.210 nan 0.000 0.426 4 T N 3.009 117.612 114.554 0.082 0.000 2.912 4 T HA 0.582 4.932 4.350 0.000 0.000 0.280 4 T C 0.322 175.007 174.700 -0.026 0.000 0.989 4 T CA -0.710 61.430 62.100 0.067 0.000 0.995 4 T CB 1.660 70.696 68.868 0.279 0.000 1.077 4 T HN 0.488 nan 8.240 nan 0.000 0.531 5 L N -0.040 121.028 121.223 -0.260 0.000 2.965 5 L HA 0.321 4.661 4.340 0.000 0.000 0.254 5 L C 0.966 177.625 176.870 -0.352 0.000 1.220 5 L CA -0.537 54.137 54.840 -0.276 0.000 1.023 5 L CB -0.239 41.649 42.059 -0.284 0.000 1.355 5 L HN 0.764 nan 8.230 nan 0.000 0.545 6 W N 0.508 121.804 121.300 -0.006 0.000 2.425 6 W HA -0.031 4.629 4.660 -0.001 0.000 0.277 6 W C 1.108 177.623 176.519 -0.007 0.000 1.231 6 W CA 0.287 57.628 57.345 -0.007 0.000 1.248 6 W CB 0.031 29.489 29.460 -0.004 0.000 1.117 6 W HN 0.203 nan 8.180 nan 0.000 0.568 7 Q N -0.654 119.234 119.800 0.147 0.000 2.484 7 Q HA 0.348 4.688 4.340 0.000 0.000 0.285 7 Q C -0.170 175.848 176.000 0.032 0.000 1.097 7 Q CA -1.206 54.648 55.803 0.087 0.000 0.802 7 Q CB 1.731 30.526 28.738 0.094 0.000 1.444 7 Q HN -0.198 nan 8.270 nan 0.000 0.429 8 R N 2.433 122.943 120.500 0.017 0.000 2.486 8 R HA 0.007 4.347 4.340 0.000 0.000 0.303 8 R C -1.977 174.325 176.300 0.003 0.000 0.958 8 R CA -0.567 55.533 56.100 0.000 0.000 1.077 8 R CB -0.181 30.119 30.300 -0.000 0.000 0.921 8 R HN 0.301 nan 8.270 nan 0.000 0.406 9 P HA 0.050 nan 4.420 nan 0.000 0.249 9 P C -0.413 176.885 177.300 -0.003 0.000 1.737 9 P CA 0.268 63.366 63.100 -0.003 0.000 1.128 9 P CB 0.120 31.812 31.700 -0.014 0.000 1.942 10 L N 2.449 123.674 121.223 0.004 0.000 2.375 10 L HA 0.559 4.899 4.340 0.000 0.000 0.271 10 L C 0.595 177.468 176.870 0.005 0.000 1.107 10 L CA -0.672 54.169 54.840 0.002 0.000 0.806 10 L CB 1.695 43.757 42.059 0.005 0.000 1.146 10 L HN 0.075 nan 8.230 nan 0.000 0.447 11 V N 0.969 120.884 119.914 0.002 0.000 3.147 11 V HA 0.397 4.517 4.120 0.000 0.000 0.306 11 V C -0.421 175.677 176.094 0.007 0.000 1.209 11 V CA -0.352 61.951 62.300 0.006 0.000 1.023 11 V CB 2.942 34.766 31.823 0.001 0.000 1.059 11 V HN 0.817 nan 8.190 nan 0.000 0.435 12 T N 6.214 120.775 114.554 0.012 0.000 2.780 12 T HA 0.579 4.929 4.350 0.000 0.000 0.294 12 T C -0.112 174.595 174.700 0.012 0.000 0.949 12 T CA 0.096 62.202 62.100 0.010 0.000 1.074 12 T CB 0.334 69.209 68.868 0.012 0.000 0.910 12 T HN 0.667 nan 8.240 nan 0.000 0.501 13 I N -0.194 120.380 120.570 0.006 0.000 2.863 13 I HA 0.772 4.942 4.170 0.000 0.000 0.311 13 I C -0.467 175.651 176.117 0.002 0.000 1.026 13 I CA -1.313 59.991 61.300 0.006 0.000 1.077 13 I CB 2.051 40.051 38.000 -0.001 0.000 1.262 13 I HN 0.379 nan 8.210 nan 0.000 0.461 14 K N 3.845 124.245 120.400 0.001 0.000 2.545 14 K HA 0.638 4.958 4.320 0.000 0.000 0.252 14 K C -2.024 174.570 176.600 -0.010 0.000 0.948 14 K CA -0.530 55.755 56.287 -0.004 0.000 0.827 14 K CB 1.445 33.945 32.500 -0.000 0.000 1.128 14 K HN 0.682 nan 8.250 nan 0.000 0.429 15 I N 2.270 122.829 120.570 -0.020 0.000 2.478 15 I HA 0.379 4.549 4.170 0.000 0.000 0.287 15 I C 0.631 176.724 176.117 -0.040 0.000 1.042 15 I CA -0.625 60.656 61.300 -0.032 0.000 1.067 15 I CB 1.814 39.787 38.000 -0.045 0.000 1.233 15 I HN 0.737 nan 8.210 nan 0.000 0.431 16 G N 3.923 112.698 108.800 -0.042 0.000 2.366 16 G HA2 0.131 4.091 3.960 0.000 0.000 0.299 16 G HA3 0.131 4.091 3.960 0.000 0.000 0.299 16 G C 1.041 175.922 174.900 -0.032 0.000 1.020 16 G CA 0.652 45.725 45.100 -0.045 0.000 1.026 16 G HN 2.050 nan 8.290 nan 0.000 0.512 17 G N -1.934 106.854 108.800 -0.022 0.000 2.184 17 G HA2 -0.246 3.714 3.960 0.000 0.000 0.264 17 G HA3 -0.246 3.714 3.960 0.000 0.000 0.264 17 G C 0.202 175.093 174.900 -0.015 0.000 0.975 17 G CA 1.162 46.253 45.100 -0.015 0.000 0.642 17 G HN 1.192 nan 8.290 nan 0.000 0.536 18 Q N -0.665 119.124 119.800 -0.019 0.000 2.365 18 Q HA 0.686 5.026 4.340 0.000 0.000 0.269 18 Q C -0.694 175.297 176.000 -0.014 0.000 1.061 18 Q CA -1.076 54.716 55.803 -0.017 0.000 0.816 18 Q CB 1.830 30.554 28.738 -0.024 0.000 1.325 18 Q HN 0.097 nan 8.270 nan 0.000 0.446 19 L N 2.638 123.855 121.223 -0.010 0.000 2.292 19 L HA 0.509 4.849 4.340 0.000 0.000 0.284 19 L C -0.307 176.558 176.870 -0.008 0.000 1.065 19 L CA 0.266 55.102 54.840 -0.007 0.000 0.806 19 L CB 0.964 43.021 42.059 -0.004 0.000 1.175 19 L HN 0.551 nan 8.230 nan 0.000 0.431 20 K N 1.273 121.669 120.400 -0.007 0.000 2.495 20 K HA 0.546 4.866 4.320 0.000 0.000 0.268 20 K C -1.148 175.449 176.600 -0.005 0.000 1.008 20 K CA -0.750 55.532 56.287 -0.008 0.000 0.882 20 K CB 2.233 34.725 32.500 -0.013 0.000 1.443 20 K HN 0.484 nan 8.250 nan 0.000 0.447 21 E N 0.566 120.763 120.200 -0.005 0.000 2.171 21 E HA 0.607 4.957 4.350 0.000 0.000 0.271 21 E C -1.401 175.196 176.600 -0.006 0.000 0.916 21 E CA -0.897 55.501 56.400 -0.003 0.000 0.774 21 E CB 1.974 31.673 29.700 -0.001 0.000 1.128 21 E HN 0.531 nan 8.360 nan 0.000 0.403 22 A N 3.123 125.939 122.820 -0.006 0.000 2.413 22 A HA 0.451 4.771 4.320 0.000 0.000 0.307 22 A C -1.135 176.443 177.584 -0.010 0.000 1.087 22 A CA -0.741 51.290 52.037 -0.010 0.000 0.750 22 A CB 1.262 20.256 19.000 -0.011 0.000 1.296 22 A HN 0.539 nan 8.150 nan 0.000 0.423 23 L N 2.676 123.891 121.223 -0.013 0.000 2.283 23 L HA 0.296 4.637 4.340 0.000 0.000 0.287 23 L C -1.032 175.826 176.870 -0.019 0.000 1.073 23 L CA -0.513 54.318 54.840 -0.015 0.000 0.822 23 L CB 0.327 42.375 42.059 -0.017 0.000 1.186 23 L HN 0.598 nan 8.230 nan 0.000 0.436 24 L N 5.680 126.892 121.223 -0.020 0.000 2.515 24 L HA 0.127 4.467 4.340 0.000 0.000 0.281 24 L C 0.134 176.988 176.870 -0.026 0.000 1.131 24 L CA 0.434 55.259 54.840 -0.024 0.000 0.905 24 L CB -0.269 41.774 42.059 -0.026 0.000 1.246 24 L HN 0.492 nan 8.230 nan 0.000 0.463 25 D N 1.159 121.543 120.400 -0.027 0.000 2.472 25 D HA 0.140 4.780 4.640 0.000 0.000 0.234 25 D C 1.360 177.644 176.300 -0.028 0.000 1.088 25 D CA -0.103 53.879 54.000 -0.029 0.000 0.882 25 D CB 0.990 41.773 40.800 -0.029 0.000 1.037 25 D HN 0.612 nan 8.370 nan 0.000 0.520 26 T N -0.124 114.414 114.554 -0.027 0.000 2.897 26 T HA -0.084 4.266 4.350 0.000 0.000 0.271 26 T C 1.679 176.365 174.700 -0.024 0.000 1.084 26 T CA 0.821 62.908 62.100 -0.022 0.000 1.123 26 T CB -0.096 68.762 68.868 -0.017 0.000 0.865 26 T HN 0.327 nan 8.240 nan 0.000 0.496 27 G N 0.528 109.310 108.800 -0.030 0.000 3.262 27 G HA2 0.532 4.492 3.960 0.000 0.000 0.228 27 G HA3 0.532 4.492 3.960 0.000 0.000 0.228 27 G C 0.253 175.131 174.900 -0.036 0.000 1.197 27 G CA -0.045 45.035 45.100 -0.033 0.000 0.819 27 G HN 0.827 nan 8.290 nan 0.000 0.531 28 A N 0.294 123.094 122.820 -0.033 0.000 2.304 28 A HA 0.549 4.870 4.320 0.000 0.000 0.314 28 A C 0.485 178.051 177.584 -0.030 0.000 1.187 28 A CA -0.561 51.455 52.037 -0.035 0.000 0.810 28 A CB 1.000 19.981 19.000 -0.032 0.000 1.183 28 A HN 0.056 nan 8.150 nan 0.000 0.487 29 D N 0.891 121.272 120.400 -0.032 0.000 2.277 29 D HA -0.000 4.640 4.640 0.000 0.000 0.208 29 D C -0.169 176.120 176.300 -0.018 0.000 0.962 29 D CA 1.355 55.341 54.000 -0.024 0.000 0.865 29 D CB 0.371 41.156 40.800 -0.025 0.000 0.939 29 D HN 0.560 nan 8.370 nan 0.000 0.510 30 D N -0.494 119.892 120.400 -0.022 0.000 2.490 30 D HA 0.255 4.895 4.640 0.000 0.000 0.232 30 D C -0.481 175.810 176.300 -0.014 0.000 1.053 30 D CA -0.321 53.670 54.000 -0.015 0.000 0.914 30 D CB 1.991 42.782 40.800 -0.016 0.000 1.431 30 D HN -0.285 nan 8.370 nan 0.000 0.483 31 T N 0.590 115.141 114.554 -0.005 0.000 2.733 31 T HA 0.371 4.721 4.350 0.000 0.000 0.294 31 T C -0.324 174.376 174.700 -0.000 0.000 0.956 31 T CA -0.451 61.647 62.100 -0.004 0.000 0.987 31 T CB 0.882 69.751 68.868 0.002 0.000 0.920 31 T HN 0.083 nan 8.240 nan 0.000 0.470 32 V N 6.455 126.364 119.914 -0.008 0.000 2.444 32 V HA 0.569 4.689 4.120 0.000 0.000 0.294 32 V C -1.218 174.870 176.094 -0.011 0.000 1.022 32 V CA -0.905 61.391 62.300 -0.008 0.000 0.850 32 V CB 1.270 33.082 31.823 -0.018 0.000 0.992 32 V HN 0.622 nan 8.190 nan 0.000 0.426 33 L N 5.608 126.826 121.223 -0.008 0.000 2.331 33 L HA 0.571 4.911 4.340 0.000 0.000 0.275 33 L C 0.633 177.492 176.870 -0.019 0.000 1.022 33 L CA -0.282 54.549 54.840 -0.015 0.000 0.812 33 L CB 1.987 44.034 42.059 -0.020 0.000 1.257 33 L HN 0.920 nan 8.230 nan 0.000 0.435 34 E N 1.876 122.063 120.200 -0.021 0.000 2.442 34 E HA 0.010 4.360 4.350 0.000 0.000 0.260 34 E C -0.486 176.099 176.600 -0.026 0.000 1.148 34 E CA -0.616 55.770 56.400 -0.022 0.000 0.976 34 E CB 0.593 30.281 29.700 -0.019 0.000 0.967 34 E HN 0.312 nan 8.360 nan 0.000 0.454 35 E N 1.338 121.522 120.200 -0.027 0.000 2.529 35 E HA 0.010 4.360 4.350 0.000 0.000 0.259 35 E C 0.015 176.598 176.600 -0.028 0.000 0.966 35 E CA 0.784 57.167 56.400 -0.029 0.000 0.937 35 E CB 0.279 29.962 29.700 -0.028 0.000 0.923 35 E HN 0.521 nan 8.360 nan 0.000 0.468 36 M N 1.021 120.602 119.600 -0.032 0.000 2.732 36 M HA 0.340 4.820 4.480 0.000 0.000 0.272 36 M C -0.544 175.730 176.300 -0.044 0.000 1.203 36 M CA -1.018 54.259 55.300 -0.038 0.000 0.841 36 M CB 1.217 33.788 32.600 -0.049 0.000 1.685 36 M HN -0.072 nan 8.290 nan 0.000 0.492 37 N N 2.220 120.897 118.700 -0.039 0.000 2.434 37 N HA 0.269 5.009 4.740 0.000 0.000 0.273 37 N C -1.803 173.657 175.510 -0.083 0.000 1.210 37 N CA 0.087 53.118 53.050 -0.032 0.000 0.992 37 N CB 0.047 38.525 38.487 -0.016 0.000 1.355 37 N HN 0.532 nan 8.380 nan 0.000 0.495 38 L N 5.303 126.438 121.223 -0.147 0.000 2.307 38 L HA 0.545 4.885 4.340 0.000 0.000 0.284 38 L C -1.760 175.043 176.870 -0.111 0.000 1.023 38 L CA -1.916 52.749 54.840 -0.290 0.000 0.810 38 L CB 1.135 42.662 42.059 -0.887 0.000 1.231 38 L HN 0.372 nan 8.230 nan 0.000 0.423 39 P HA 0.486 nan 4.420 nan 0.000 0.271 39 P C -0.095 177.283 177.300 0.131 0.000 1.216 39 P CA 0.129 63.263 63.100 0.056 0.000 0.771 39 P CB 1.563 33.279 31.700 0.027 0.000 0.864 40 G N 2.217 111.161 108.800 0.239 0.000 2.369 40 G HA2 0.091 4.051 3.960 0.000 0.000 0.295 40 G HA3 0.091 4.051 3.960 0.000 0.000 0.295 40 G C -1.580 173.502 174.900 0.304 0.000 1.298 40 G CA -1.088 44.193 45.100 0.302 0.000 0.940 40 G HN 0.540 nan 8.290 nan 0.000 0.536 41 R N 0.785 121.393 120.500 0.182 0.000 2.229 41 R HA 0.519 4.859 4.340 0.000 0.000 0.332 41 R C 0.055 176.302 176.300 -0.088 0.000 0.989 41 R CA -0.613 55.457 56.100 -0.050 0.000 0.842 41 R CB 1.101 31.368 30.300 -0.054 0.000 1.119 41 R HN 0.644 nan 8.270 nan 0.000 0.456 42 W N 1.828 122.963 121.300 -0.274 0.000 2.736 42 W HA 0.628 5.288 4.660 0.001 0.000 0.355 42 W C -1.041 175.321 176.519 -0.262 0.000 1.102 42 W CA -1.250 55.801 57.345 -0.490 0.000 1.164 42 W CB 0.589 29.409 29.460 -1.066 0.000 1.422 42 W HN 0.148 nan 8.180 nan 0.000 0.572 43 K N 1.281 121.794 120.400 0.188 0.000 2.208 43 K HA 0.524 4.844 4.320 0.000 0.000 0.247 43 K C -2.487 174.328 176.600 0.358 0.000 0.953 43 K CA -1.790 54.596 56.287 0.165 0.000 0.837 43 K CB 1.272 33.809 32.500 0.062 0.000 1.131 43 K HN 0.013 nan 8.250 nan 0.000 0.431 44 P HA 0.263 nan 4.420 nan 0.000 0.274 44 P C -1.242 176.125 177.300 0.113 0.000 1.256 44 P CA -0.635 62.599 63.100 0.223 0.000 0.795 44 P CB 0.638 32.470 31.700 0.221 0.000 1.038 45 K N -0.068 120.375 120.400 0.072 0.000 2.685 45 K HA 0.502 4.822 4.320 0.000 0.000 0.290 45 K C -1.837 174.807 176.600 0.073 0.000 1.018 45 K CA -0.616 55.712 56.287 0.068 0.000 0.860 45 K CB 1.101 33.635 32.500 0.055 0.000 1.498 45 K HN 0.344 nan 8.250 nan 0.000 0.390 46 M N 3.740 123.409 119.600 0.114 0.000 2.326 46 M HA 0.490 4.970 4.480 0.000 0.000 0.306 46 M C -0.730 175.666 176.300 0.160 0.000 1.054 46 M CA -0.782 54.629 55.300 0.185 0.000 0.922 46 M CB 1.683 34.459 32.600 0.293 0.000 1.632 46 M HN 0.491 nan 8.290 nan 0.000 0.436 47 I N -0.389 120.201 120.570 0.034 0.000 2.797 47 I HA 1.024 5.194 4.170 0.000 0.000 0.307 47 I C 0.079 175.919 176.117 -0.461 0.000 1.033 47 I CA -0.917 60.294 61.300 -0.149 0.000 1.071 47 I CB 1.934 39.869 38.000 -0.109 0.000 1.255 47 I HN 0.633 nan 8.210 nan 0.000 0.445 48 G N 0.748 109.141 108.800 -0.679 0.000 2.453 48 G HA2 0.794 4.754 3.960 0.000 0.000 0.323 48 G HA3 0.794 4.754 3.960 0.000 0.000 0.323 48 G C -0.766 173.896 174.900 -0.396 0.000 1.198 48 G CA -0.661 43.899 45.100 -0.900 0.000 0.959 48 G HN 1.077 nan 8.290 nan 0.000 0.482 49 G N -0.689 107.941 108.800 -0.283 0.000 2.782 49 G HA2 0.481 4.441 3.960 0.000 0.000 0.304 49 G HA3 0.481 4.441 3.960 0.000 0.000 0.304 49 G C 0.712 175.553 174.900 -0.098 0.000 1.315 49 G CA -0.020 44.991 45.100 -0.148 0.000 0.791 49 G HN 0.974 nan 8.290 nan 0.000 0.519 50 I N -1.815 118.720 120.570 -0.058 0.000 2.439 50 I HA 0.252 4.422 4.170 0.000 0.000 0.251 50 I C 1.985 178.096 176.117 -0.010 0.000 1.139 50 I CA 1.745 63.026 61.300 -0.032 0.000 1.438 50 I CB -0.180 37.805 38.000 -0.025 0.000 1.085 50 I HN 0.446 nan 8.210 nan 0.000 0.427 51 G N -0.187 108.610 108.800 -0.005 0.000 3.284 51 G HA2 0.592 4.552 3.960 0.000 0.000 0.236 51 G HA3 0.592 4.552 3.960 0.000 0.000 0.236 51 G C 0.529 175.453 174.900 0.039 0.000 1.158 51 G CA 0.275 45.384 45.100 0.014 0.000 0.774 51 G HN 0.900 nan 8.290 nan 0.000 0.545 52 G N -0.901 107.931 108.800 0.054 0.000 2.346 52 G HA2 0.237 4.197 3.960 0.000 0.000 0.294 52 G HA3 0.237 4.197 3.960 0.000 0.000 0.294 52 G C -1.353 173.631 174.900 0.140 0.000 1.294 52 G CA -1.174 44.010 45.100 0.140 0.000 0.962 52 G HN 0.058 nan 8.290 nan 0.000 0.508 53 F N 0.561 120.507 119.950 -0.006 0.000 2.399 53 F HA 0.804 5.330 4.527 -0.001 0.000 0.328 53 F C 1.198 176.992 175.800 -0.009 0.000 1.084 53 F CA -0.436 57.560 58.000 -0.007 0.000 1.053 53 F CB 1.565 40.562 39.000 -0.005 0.000 1.209 53 F HN 0.599 nan 8.300 nan 0.000 0.502 54 I N -1.025 119.624 120.570 0.130 0.000 3.108 54 I HA 0.654 4.824 4.170 0.000 0.000 0.312 54 I C -1.409 174.756 176.117 0.080 0.000 1.095 54 I CA -1.340 60.008 61.300 0.080 0.000 1.000 54 I CB 2.337 40.350 38.000 0.022 0.000 1.229 54 I HN 0.332 nan 8.210 nan 0.000 0.454 55 K N 2.532 122.957 120.400 0.043 0.000 2.185 55 K HA 0.696 5.016 4.320 0.000 0.000 0.269 55 K C -0.797 175.788 176.600 -0.025 0.000 0.987 55 K CA -0.598 55.703 56.287 0.023 0.000 0.865 55 K CB 2.053 34.560 32.500 0.012 0.000 1.090 55 K HN 0.583 nan 8.250 nan 0.000 0.450 56 V N -0.510 119.382 119.914 -0.038 0.000 3.130 56 V HA 0.620 4.740 4.120 0.000 0.000 0.310 56 V C -0.981 175.036 176.094 -0.128 0.000 1.158 56 V CA -1.376 60.876 62.300 -0.079 0.000 1.029 56 V CB 1.982 33.783 31.823 -0.036 0.000 1.057 56 V HN 0.664 nan 8.190 nan 0.000 0.436 57 R N 1.356 121.718 120.500 -0.230 0.000 2.407 57 R HA 0.591 4.931 4.340 0.000 0.000 0.303 57 R C -0.814 175.407 176.300 -0.133 0.000 0.981 57 R CA -0.550 55.349 56.100 -0.335 0.000 0.905 57 R CB 1.473 31.208 30.300 -0.942 0.000 1.099 57 R HN 0.785 nan 8.270 nan 0.000 0.459 58 Q N 2.780 122.565 119.800 -0.025 0.000 2.303 58 Q HA 0.254 4.594 4.340 0.000 0.000 0.257 58 Q C -1.187 174.828 176.000 0.026 0.000 0.941 58 Q CA -0.297 55.533 55.803 0.046 0.000 0.931 58 Q CB 1.307 30.084 28.738 0.065 0.000 1.215 58 Q HN 0.498 nan 8.270 nan 0.000 0.437 59 Y N 1.320 121.689 120.300 0.116 0.000 2.328 59 Y HA 0.246 4.796 4.550 -0.000 0.000 0.336 59 Y C -0.076 175.867 175.900 0.071 0.000 0.960 59 Y CA -0.944 57.227 58.100 0.117 0.000 1.134 59 Y CB 1.358 39.879 38.460 0.103 0.000 1.166 59 Y HN 0.509 nan 8.280 nan 0.000 0.464 60 D N 2.335 122.865 120.400 0.216 0.000 2.294 60 D HA 0.129 4.769 4.640 0.000 0.000 0.250 60 D C -0.232 176.135 176.300 0.112 0.000 1.058 60 D CA -0.385 53.694 54.000 0.131 0.000 0.950 60 D CB 0.949 41.802 40.800 0.089 0.000 1.158 60 D HN 0.546 nan 8.370 nan 0.000 0.453 61 Q N 0.100 119.946 119.800 0.075 0.000 2.437 61 Q HA -0.175 4.165 4.340 0.000 0.000 0.354 61 Q C -0.645 175.384 176.000 0.048 0.000 1.402 61 Q CA 0.388 56.223 55.803 0.054 0.000 1.020 61 Q CB -0.719 28.047 28.738 0.046 0.000 1.220 61 Q HN 0.332 nan 8.270 nan 0.000 0.368 62 I N 1.492 122.089 120.570 0.044 0.000 2.315 62 I HA 0.198 4.368 4.170 0.000 0.000 0.291 62 I C 0.493 176.616 176.117 0.010 0.000 1.006 62 I CA -0.799 60.511 61.300 0.017 0.000 1.265 62 I CB 0.828 38.828 38.000 -0.000 0.000 1.387 62 I HN 0.258 nan 8.210 nan 0.000 0.475 63 L N 8.407 129.632 121.223 0.004 0.000 2.426 63 L HA 0.393 4.733 4.340 0.000 0.000 0.271 63 L C -0.391 176.479 176.870 -0.000 0.000 1.169 63 L CA 0.678 55.521 54.840 0.006 0.000 0.836 63 L CB 0.228 42.289 42.059 0.005 0.000 1.112 63 L HN 0.372 nan 8.230 nan 0.000 0.465 64 I N 3.993 124.567 120.570 0.006 0.000 2.569 64 I HA 0.291 4.461 4.170 0.000 0.000 0.290 64 I C -0.918 175.209 176.117 0.016 0.000 1.088 64 I CA -0.669 60.633 61.300 0.004 0.000 1.047 64 I CB 2.070 40.072 38.000 0.003 0.000 1.237 64 I HN 0.590 nan 8.210 nan 0.000 0.421 65 E N 6.308 126.519 120.200 0.018 0.000 2.035 65 E HA 0.489 4.839 4.350 0.000 0.000 0.271 65 E C -1.331 175.294 176.600 0.042 0.000 0.953 65 E CA -0.481 55.939 56.400 0.033 0.000 0.777 65 E CB 0.819 30.533 29.700 0.023 0.000 1.104 65 E HN 0.400 nan 8.360 nan 0.000 0.408 66 I N 4.388 124.994 120.570 0.060 0.000 2.304 66 I HA 0.168 4.338 4.170 0.000 0.000 0.291 66 I C -0.070 176.119 176.117 0.118 0.000 1.018 66 I CA -0.449 60.881 61.300 0.050 0.000 1.260 66 I CB 1.258 39.262 38.000 0.005 0.000 1.390 66 I HN 0.658 nan 8.210 nan 0.000 0.475 67 C N 6.699 126.059 119.300 0.100 0.000 2.977 67 C HA -0.147 4.313 4.460 0.000 0.000 0.252 67 C C 1.798 176.909 174.990 0.201 0.000 1.310 67 C CA 0.903 60.005 59.018 0.139 0.000 2.393 67 C CB -2.399 25.424 27.740 0.139 0.000 1.512 67 C HN 1.317 nan 8.230 nan 0.000 0.453 68 G N 1.039 109.893 108.800 0.090 0.000 2.238 68 G HA2 -0.294 3.666 3.960 0.000 0.000 0.270 68 G HA3 -0.294 3.666 3.960 0.000 0.000 0.270 68 G C -0.193 174.694 174.900 -0.021 0.000 0.977 68 G CA 1.141 46.247 45.100 0.010 0.000 0.639 68 G HN 0.999 nan 8.290 nan 0.000 0.544 69 H N 0.578 119.649 119.070 0.001 0.000 2.527 69 H HA 0.621 5.177 4.556 0.000 0.000 0.321 69 H C 0.478 175.806 175.328 0.000 0.000 1.087 69 H CA -0.259 55.789 56.048 0.001 0.000 1.337 69 H CB 0.971 30.734 29.762 0.002 0.000 1.440 69 H HN 0.283 nan 8.280 nan 0.000 0.490 70 K N 1.632 122.089 120.400 0.095 0.000 2.144 70 K HA 0.724 5.044 4.320 0.000 0.000 0.270 70 K C -0.487 176.147 176.600 0.057 0.000 1.005 70 K CA -0.558 55.765 56.287 0.059 0.000 0.932 70 K CB 1.309 33.829 32.500 0.032 0.000 1.021 70 K HN 0.713 nan 8.250 nan 0.000 0.462 71 A N 2.592 125.435 122.820 0.039 0.000 2.587 71 A HA 0.693 5.013 4.320 0.000 0.000 0.293 71 A C -1.411 176.186 177.584 0.021 0.000 1.087 71 A CA -0.714 51.340 52.037 0.029 0.000 0.692 71 A CB 1.104 20.117 19.000 0.022 0.000 1.291 71 A HN 0.662 nan 8.150 nan 0.000 0.407 72 I N 1.236 121.818 120.570 0.020 0.000 2.468 72 I HA 0.601 4.771 4.170 0.000 0.000 0.285 72 I C 0.378 176.509 176.117 0.022 0.000 1.039 72 I CA -0.010 61.302 61.300 0.020 0.000 1.074 72 I CB 2.022 40.035 38.000 0.020 0.000 1.228 72 I HN 0.954 nan 8.210 nan 0.000 0.436 73 G N 3.353 112.168 108.800 0.025 0.000 2.749 73 G HA2 0.439 4.399 3.960 0.000 0.000 0.300 73 G HA3 0.439 4.399 3.960 0.000 0.000 0.300 73 G C -1.238 173.689 174.900 0.044 0.000 1.352 73 G CA -0.352 44.766 45.100 0.030 0.000 0.789 73 G HN 0.271 nan 8.290 nan 0.000 0.509 74 T N 0.471 115.053 114.554 0.047 0.000 2.780 74 T HA 0.518 4.869 4.350 0.000 0.000 0.294 74 T C -0.292 174.446 174.700 0.064 0.000 0.949 74 T CA 0.001 62.141 62.100 0.067 0.000 1.074 74 T CB 1.203 70.105 68.868 0.057 0.000 0.910 74 T HN 0.368 nan 8.240 nan 0.000 0.501 75 V N 5.282 125.252 119.914 0.094 0.000 2.604 75 V HA 0.503 4.623 4.120 0.000 0.000 0.305 75 V C -0.332 175.844 176.094 0.135 0.000 1.043 75 V CA -0.909 61.440 62.300 0.082 0.000 0.888 75 V CB 1.817 33.670 31.823 0.049 0.000 0.995 75 V HN 0.709 nan 8.190 nan 0.000 0.429 76 L N 4.882 126.159 121.223 0.089 0.000 2.322 76 L HA 0.681 5.021 4.340 0.000 0.000 0.281 76 L C -0.610 176.302 176.870 0.070 0.000 1.014 76 L CA -0.769 54.121 54.840 0.084 0.000 0.815 76 L CB 1.832 43.910 42.059 0.032 0.000 1.247 76 L HN 0.310 nan 8.230 nan 0.000 0.421 77 V N 1.868 121.833 119.914 0.084 0.000 2.547 77 V HA 0.957 5.077 4.120 0.000 0.000 0.299 77 V C 0.451 176.524 176.094 -0.035 0.000 1.040 77 V CA -0.136 62.183 62.300 0.032 0.000 0.913 77 V CB 1.606 33.472 31.823 0.073 0.000 0.992 77 V HN 1.011 nan 8.190 nan 0.000 0.449 78 G N 4.342 113.119 108.800 -0.039 0.000 2.341 78 G HA2 0.406 4.366 3.960 0.000 0.000 0.299 78 G HA3 0.406 4.366 3.960 0.000 0.000 0.299 78 G C -3.241 171.636 174.900 -0.038 0.000 1.274 78 G CA -0.595 44.472 45.100 -0.054 0.000 0.853 78 G HN 0.419 nan 8.290 nan 0.000 0.493 79 P HA 0.242 nan 4.420 nan 0.000 0.218 79 P C 0.179 177.467 177.300 -0.020 0.000 1.793 79 P CA 0.091 63.176 63.100 -0.024 0.000 0.941 79 P CB 0.356 32.044 31.700 -0.020 0.000 1.919 80 T N 1.304 115.845 114.554 -0.022 0.000 2.910 80 T HA 0.221 4.571 4.350 0.000 0.000 0.293 80 T C -0.965 173.724 174.700 -0.018 0.000 1.015 80 T CA -1.863 60.224 62.100 -0.021 0.000 1.094 80 T CB 0.358 69.213 68.868 -0.022 0.000 0.968 80 T HN 0.072 nan 8.240 nan 0.000 0.521 81 P HA 0.072 nan 4.420 nan 0.000 0.222 81 P C 0.014 177.306 177.300 -0.014 0.000 1.153 81 P CA 0.587 63.679 63.100 -0.014 0.000 0.798 81 P CB -0.062 31.630 31.700 -0.012 0.000 0.796 82 V N -2.005 117.900 119.914 -0.016 0.000 2.823 82 V HA 0.457 4.577 4.120 0.000 0.000 0.312 82 V C -0.190 175.894 176.094 -0.017 0.000 1.072 82 V CA -1.452 60.839 62.300 -0.015 0.000 0.937 82 V CB 1.572 33.386 31.823 -0.015 0.000 1.013 82 V HN -0.157 nan 8.190 nan 0.000 0.430 83 N N 1.994 120.685 118.700 -0.015 0.000 2.492 83 N HA 0.504 5.244 4.740 0.000 0.000 0.262 83 N C -0.865 174.635 175.510 -0.017 0.000 1.202 83 N CA 0.234 53.274 53.050 -0.016 0.000 0.926 83 N CB 1.436 39.914 38.487 -0.015 0.000 1.078 83 N HN 0.693 nan 8.380 nan 0.000 0.454 84 I N 2.936 123.496 120.570 -0.018 0.000 2.499 84 I HA 0.267 4.437 4.170 0.000 0.000 0.288 84 I C -0.534 175.572 176.117 -0.018 0.000 1.048 84 I CA -0.643 60.645 61.300 -0.020 0.000 1.062 84 I CB 1.705 39.691 38.000 -0.024 0.000 1.238 84 I HN 0.188 nan 8.210 nan 0.000 0.426 85 I N 5.495 126.054 120.570 -0.019 0.000 2.315 85 I HA 0.493 4.663 4.170 0.000 0.000 0.291 85 I C 0.734 176.839 176.117 -0.020 0.000 1.006 85 I CA -0.125 61.165 61.300 -0.018 0.000 1.265 85 I CB 0.670 38.658 38.000 -0.020 0.000 1.387 85 I HN 0.594 nan 8.210 nan 0.000 0.475 86 G N 5.411 114.201 108.800 -0.018 0.000 2.667 86 G HA2 0.467 4.427 3.960 0.000 0.000 0.310 86 G HA3 0.467 4.427 3.960 0.000 0.000 0.310 86 G C 0.632 175.522 174.900 -0.016 0.000 1.259 86 G CA -0.648 44.441 45.100 -0.019 0.000 1.019 86 G HN 0.566 nan 8.290 nan 0.000 0.496 87 R N 0.127 120.618 120.500 -0.016 0.000 2.293 87 R HA -0.094 4.246 4.340 0.000 0.000 0.219 87 R C 1.901 178.196 176.300 -0.009 0.000 1.091 87 R CA 1.140 57.232 56.100 -0.013 0.000 1.004 87 R CB 0.016 30.309 30.300 -0.012 0.000 0.865 87 R HN 0.630 nan 8.270 nan 0.000 0.469 88 N N 0.670 119.366 118.700 -0.007 0.000 2.457 88 N HA -0.113 4.627 4.740 0.000 0.000 0.180 88 N C 1.404 176.914 175.510 -0.001 0.000 1.050 88 N CA 0.995 54.045 53.050 -0.001 0.000 0.906 88 N CB 0.015 38.504 38.487 0.004 0.000 0.968 88 N HN 0.283 nan 8.380 nan 0.000 0.445 89 L N -0.118 121.102 121.223 -0.006 0.000 2.467 89 L HA 0.243 4.583 4.340 0.000 0.000 0.213 89 L C 2.281 179.139 176.870 -0.018 0.000 1.053 89 L CA 0.047 54.882 54.840 -0.008 0.000 0.847 89 L CB -0.144 41.911 42.059 -0.007 0.000 1.075 89 L HN -0.031 nan 8.230 nan 0.000 0.479 90 L N 0.429 121.637 121.223 -0.024 0.000 2.081 90 L HA -0.221 4.119 4.340 0.000 0.000 0.212 90 L C 2.740 179.592 176.870 -0.031 0.000 1.080 90 L CA 2.101 56.920 54.840 -0.034 0.000 0.754 90 L CB -1.041 41.000 42.059 -0.029 0.000 0.893 90 L HN 0.460 nan 8.230 nan 0.000 0.433 91 T N -3.938 110.605 114.554 -0.019 0.000 2.962 91 T HA -0.184 4.166 4.350 0.000 0.000 0.270 91 T C 1.752 176.445 174.700 -0.012 0.000 1.088 91 T CA 0.797 62.889 62.100 -0.014 0.000 1.127 91 T CB -0.119 68.745 68.868 -0.007 0.000 0.883 91 T HN 0.374 nan 8.240 nan 0.000 0.493 92 Q N 0.835 120.629 119.800 -0.011 0.000 2.123 92 Q HA 0.100 4.440 4.340 0.000 0.000 0.199 92 Q C 2.184 178.181 176.000 -0.004 0.000 0.966 92 Q CA 1.319 57.121 55.803 -0.003 0.000 0.845 92 Q CB -0.284 28.455 28.738 0.003 0.000 0.907 92 Q HN 0.857 nan 8.270 nan 0.000 0.439 93 I N -3.431 117.117 120.570 -0.035 0.000 3.749 93 I HA 0.331 4.501 4.170 0.000 0.000 0.314 93 I C 0.798 176.865 176.117 -0.083 0.000 1.278 93 I CA 0.504 61.757 61.300 -0.078 0.000 1.158 93 I CB -0.268 37.608 38.000 -0.207 0.000 1.018 93 I HN 0.133 nan 8.210 nan 0.000 0.435 94 G N 1.063 109.840 108.800 -0.037 0.000 2.176 94 G HA2 -0.315 3.645 3.960 0.000 0.000 0.252 94 G HA3 -0.315 3.645 3.960 0.000 0.000 0.252 94 G C 0.272 175.150 174.900 -0.038 0.000 1.024 94 G CA 0.090 45.175 45.100 -0.025 0.000 0.755 94 G HN 0.621 nan 8.290 nan 0.000 0.507 95 C N 1.823 121.093 119.300 -0.051 0.000 2.593 95 C HA 0.776 5.236 4.460 0.000 0.000 0.409 95 C C 1.212 176.189 174.990 -0.022 0.000 1.304 95 C CA 0.825 59.816 59.018 -0.044 0.000 2.007 95 C CB -0.286 27.421 27.740 -0.054 0.000 2.614 95 C HN 1.086 nan 8.230 nan 0.000 0.585 96 T N 4.464 119.010 114.554 -0.013 0.000 2.901 96 T HA 0.645 4.995 4.350 0.000 0.000 0.293 96 T C -0.942 173.763 174.700 0.008 0.000 1.084 96 T CA -0.861 61.237 62.100 -0.004 0.000 1.008 96 T CB 1.360 70.224 68.868 -0.006 0.000 1.170 96 T HN 0.544 nan 8.240 nan 0.000 0.509 97 L N 1.439 122.677 121.223 0.024 0.000 2.334 97 L HA 0.679 5.019 4.340 0.000 0.000 0.272 97 L C -0.592 176.318 176.870 0.067 0.000 1.020 97 L CA -0.484 54.391 54.840 0.057 0.000 0.812 97 L CB 1.339 43.446 42.059 0.080 0.000 1.264 97 L HN 0.848 nan 8.230 nan 0.000 0.439 98 N N 3.605 122.370 118.700 0.108 0.000 2.324 98 N HA 0.636 5.376 4.740 0.000 0.000 0.285 98 N C -1.598 174.034 175.510 0.205 0.000 1.076 98 N CA -0.239 52.852 53.050 0.070 0.000 0.864 98 N CB 2.615 41.119 38.487 0.027 0.000 1.632 98 N HN 0.491 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.943 119.950 -0.012 0.000 2.286 99 F HA 0.000 4.528 4.527 0.001 0.000 0.279 99 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 99 F CB 0.000 38.988 39.000 -0.020 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574