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 3m9f_1_A 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 0.000 177.308 177.300 0.014 0.000 1.155 1 P CA 0.000 63.118 63.100 0.031 0.000 0.800 1 P CB 0.000 31.721 31.700 0.035 0.000 0.726 2 Q N 0.739 120.549 119.800 0.018 0.000 2.325 2 Q HA 0.672 5.018 4.340 0.010 0.000 0.262 2 Q C -1.121 174.889 176.000 0.017 0.000 0.968 2 Q CA -0.629 55.181 55.803 0.013 0.000 0.877 2 Q CB 0.970 29.718 28.738 0.017 0.000 1.253 2 Q HN 0.392 nan 8.270 nan 0.000 0.448 3 I N 3.959 124.533 120.570 0.007 0.000 2.355 3 I HA 0.243 4.418 4.170 0.010 0.000 0.288 3 I C 0.565 176.681 176.117 -0.002 0.000 0.999 3 I CA -0.599 60.707 61.300 0.010 0.000 1.163 3 I CB 1.797 39.798 38.000 0.003 0.000 1.316 3 I HN 0.711 nan 8.210 nan 0.000 0.454 4 T N 3.965 118.529 114.554 0.016 0.000 2.788 4 T HA 0.429 4.785 4.350 0.010 0.000 0.280 4 T C 0.519 175.186 174.700 -0.056 0.000 0.984 4 T CA -0.449 61.631 62.100 -0.033 0.000 0.972 4 T CB 1.057 69.928 68.868 0.006 0.000 1.039 4 T HN 0.502 nan 8.240 nan 0.000 0.530 5 L N -0.279 120.835 121.223 -0.181 0.000 2.959 5 L HA 0.325 4.671 4.340 0.010 0.000 0.259 5 L C 1.394 178.195 176.870 -0.115 0.000 1.185 5 L CA -0.556 54.195 54.840 -0.148 0.000 0.998 5 L CB -0.161 41.786 42.059 -0.186 0.000 1.337 5 L HN 0.772 nan 8.230 nan 0.000 0.555 6 W N 0.891 122.185 121.300 -0.009 0.000 2.342 6 W HA -0.138 4.527 4.660 0.010 0.000 0.297 6 W C 1.079 177.592 176.519 -0.010 0.000 1.213 6 W CA 0.210 57.549 57.345 -0.010 0.000 1.251 6 W CB 0.067 29.523 29.460 -0.006 0.000 1.136 6 W HN 0.191 nan 8.180 nan 0.000 0.526 7 Q N -0.921 119.005 119.800 0.210 0.000 2.378 7 Q HA 0.357 4.703 4.340 0.010 0.000 0.276 7 Q C -0.257 175.779 176.000 0.060 0.000 1.083 7 Q CA -0.942 54.930 55.803 0.115 0.000 0.856 7 Q CB 0.851 29.647 28.738 0.097 0.000 1.383 7 Q HN -0.113 nan 8.270 nan 0.000 0.458 8 R N 2.110 122.633 120.500 0.039 0.000 2.537 8 R HA 0.056 4.402 4.340 0.010 0.000 0.281 8 R C -1.882 174.428 176.300 0.017 0.000 0.988 8 R CA -0.805 55.306 56.100 0.018 0.000 1.077 8 R CB -0.150 30.158 30.300 0.012 0.000 0.932 8 R HN 0.370 nan 8.270 nan 0.000 0.409 9 P HA 0.060 nan 4.420 nan 0.000 0.244 9 P C -0.703 176.600 177.300 0.004 0.000 1.769 9 P CA 0.196 63.299 63.100 0.005 0.000 1.102 9 P CB 0.108 31.804 31.700 -0.007 0.000 1.937 10 L N 3.237 124.466 121.223 0.010 0.000 2.292 10 L HA 0.469 4.815 4.340 0.010 0.000 0.284 10 L C 0.897 177.773 176.870 0.010 0.000 1.065 10 L CA -0.771 54.074 54.840 0.008 0.000 0.806 10 L CB 1.478 43.543 42.059 0.009 0.000 1.175 10 L HN 0.124 nan 8.230 nan 0.000 0.431 11 V N -0.576 119.343 119.914 0.008 0.000 3.102 11 V HA 0.622 4.748 4.120 0.010 0.000 0.312 11 V C -0.075 176.026 176.094 0.011 0.000 1.135 11 V CA -0.658 61.650 62.300 0.012 0.000 1.022 11 V CB 1.951 33.782 31.823 0.014 0.000 1.056 11 V HN 0.636 nan 8.190 nan 0.000 0.436 12 T N 4.198 118.761 114.554 0.015 0.000 2.817 12 T HA 0.670 5.026 4.350 0.010 0.000 0.293 12 T C 0.029 174.738 174.700 0.015 0.000 0.964 12 T CA 0.111 62.218 62.100 0.012 0.000 1.085 12 T CB 0.585 69.460 68.868 0.012 0.000 0.921 12 T HN 0.977 nan 8.240 nan 0.000 0.502 13 I N -0.462 120.113 120.570 0.009 0.000 2.846 13 I HA 0.758 4.934 4.170 0.010 0.000 0.307 13 I C -0.649 175.470 176.117 0.003 0.000 1.053 13 I CA -1.221 60.085 61.300 0.009 0.000 1.050 13 I CB 2.161 40.163 38.000 0.005 0.000 1.239 13 I HN 0.346 nan 8.210 nan 0.000 0.439 14 K N 5.055 125.456 120.400 0.003 0.000 2.376 14 K HA 0.694 5.020 4.320 0.010 0.000 0.257 14 K C -1.843 174.752 176.600 -0.008 0.000 0.939 14 K CA -0.709 55.575 56.287 -0.004 0.000 0.809 14 K CB 2.214 34.713 32.500 -0.001 0.000 1.121 14 K HN 0.825 nan 8.250 nan 0.000 0.425 15 I N 2.090 122.649 120.570 -0.018 0.000 2.680 15 I HA 0.297 4.473 4.170 0.010 0.000 0.291 15 I C 0.313 176.406 176.117 -0.040 0.000 1.244 15 I CA 0.059 61.342 61.300 -0.028 0.000 1.042 15 I CB 1.842 39.821 38.000 -0.035 0.000 1.277 15 I HN 0.851 nan 8.210 nan 0.000 0.423 16 G N 4.659 113.433 108.800 -0.044 0.000 2.321 16 G HA2 -0.128 3.838 3.960 0.010 0.000 0.287 16 G HA3 -0.128 3.838 3.960 0.010 0.000 0.287 16 G C 1.054 175.933 174.900 -0.036 0.000 1.018 16 G CA 0.626 45.697 45.100 -0.049 0.000 0.855 16 G HN 2.163 nan 8.290 nan 0.000 0.507 17 G N -2.124 106.661 108.800 -0.025 0.000 2.155 17 G HA2 -0.239 3.727 3.960 0.010 0.000 0.257 17 G HA3 -0.239 3.727 3.960 0.010 0.000 0.257 17 G C 0.157 175.045 174.900 -0.019 0.000 0.983 17 G CA 1.094 46.182 45.100 -0.019 0.000 0.676 17 G HN 1.210 nan 8.290 nan 0.000 0.528 18 Q N -0.695 119.091 119.800 -0.023 0.000 2.342 18 Q HA 0.701 5.047 4.340 0.010 0.000 0.267 18 Q C -0.022 175.968 176.000 -0.017 0.000 1.038 18 Q CA -0.812 54.978 55.803 -0.022 0.000 0.832 18 Q CB 2.074 30.795 28.738 -0.029 0.000 1.323 18 Q HN 0.303 nan 8.270 nan 0.000 0.448 19 L N 2.529 123.745 121.223 -0.013 0.000 2.292 19 L HA 0.491 4.837 4.340 0.010 0.000 0.284 19 L C -0.229 176.635 176.870 -0.010 0.000 1.065 19 L CA -0.151 54.684 54.840 -0.009 0.000 0.806 19 L CB 0.726 42.781 42.059 -0.006 0.000 1.175 19 L HN 0.458 nan 8.230 nan 0.000 0.431 20 K N 2.140 122.535 120.400 -0.008 0.000 2.509 20 K HA 0.408 4.734 4.320 0.010 0.000 0.266 20 K C -1.236 175.362 176.600 -0.004 0.000 0.987 20 K CA -0.875 55.406 56.287 -0.009 0.000 0.868 20 K CB 2.755 35.247 32.500 -0.014 0.000 1.421 20 K HN 0.436 nan 8.250 nan 0.000 0.444 21 E N 0.947 121.144 120.200 -0.004 0.000 2.191 21 E HA 0.597 4.953 4.350 0.010 0.000 0.278 21 E C -1.576 175.022 176.600 -0.003 0.000 0.972 21 E CA -0.607 55.792 56.400 -0.001 0.000 0.804 21 E CB 1.404 31.104 29.700 -0.000 0.000 1.110 21 E HN 0.619 nan 8.360 nan 0.000 0.394 22 A N 3.825 126.645 122.820 -0.001 0.000 2.556 22 A HA 0.502 4.828 4.320 0.010 0.000 0.294 22 A C -1.770 175.813 177.584 -0.002 0.000 1.091 22 A CA -0.789 51.246 52.037 -0.003 0.000 0.704 22 A CB 1.365 20.363 19.000 -0.004 0.000 1.300 22 A HN 0.564 nan 8.150 nan 0.000 0.406 23 L N 1.510 122.730 121.223 -0.005 0.000 2.265 23 L HA 0.508 4.853 4.340 0.010 0.000 0.288 23 L C -0.630 176.235 176.870 -0.009 0.000 1.058 23 L CA -0.227 54.609 54.840 -0.006 0.000 0.809 23 L CB 0.546 42.600 42.059 -0.008 0.000 1.179 23 L HN 0.576 nan 8.230 nan 0.000 0.429 24 L N 5.200 126.417 121.223 -0.010 0.000 2.385 24 L HA 0.240 4.586 4.340 0.010 0.000 0.281 24 L C -0.359 176.501 176.870 -0.017 0.000 1.106 24 L CA 0.074 54.906 54.840 -0.014 0.000 0.856 24 L CB 0.164 42.213 42.059 -0.017 0.000 1.186 24 L HN 0.597 nan 8.230 nan 0.000 0.453 25 D N 2.085 122.475 120.400 -0.016 0.000 2.420 25 D HA 0.096 4.742 4.640 0.010 0.000 0.255 25 D C 1.146 177.435 176.300 -0.018 0.000 1.185 25 D CA -0.383 53.606 54.000 -0.018 0.000 0.904 25 D CB 1.419 42.208 40.800 -0.018 0.000 1.102 25 D HN 0.570 nan 8.370 nan 0.000 0.534 26 T N -0.327 114.215 114.554 -0.019 0.000 3.007 26 T HA 0.014 4.370 4.350 0.010 0.000 0.270 26 T C 1.781 176.471 174.700 -0.016 0.000 1.107 26 T CA 0.846 62.937 62.100 -0.015 0.000 1.118 26 T CB 0.057 68.917 68.868 -0.013 0.000 0.889 26 T HN 0.285 nan 8.240 nan 0.000 0.506 27 G N 1.020 109.807 108.800 -0.022 0.000 2.572 27 G HA2 0.410 4.376 3.960 0.010 0.000 0.216 27 G HA3 0.410 4.376 3.960 0.010 0.000 0.216 27 G C 0.624 175.509 174.900 -0.024 0.000 1.133 27 G CA 0.083 45.168 45.100 -0.024 0.000 0.791 27 G HN 0.823 nan 8.290 nan 0.000 0.538 28 A N 0.775 123.583 122.820 -0.021 0.000 2.302 28 A HA 0.460 4.786 4.320 0.010 0.000 0.295 28 A C 0.879 178.457 177.584 -0.011 0.000 1.235 28 A CA -0.355 51.670 52.037 -0.020 0.000 0.876 28 A CB 0.501 19.491 19.000 -0.018 0.000 1.133 28 A HN 0.084 nan 8.150 nan 0.000 0.533 29 D N 1.075 121.469 120.400 -0.009 0.000 2.149 29 D HA -0.072 4.574 4.640 0.010 0.000 0.198 29 D C -0.010 176.293 176.300 0.006 0.000 0.990 29 D CA 1.640 55.640 54.000 0.000 0.000 0.839 29 D CB 0.213 41.016 40.800 0.005 0.000 0.948 29 D HN 0.618 nan 8.370 nan 0.000 0.460 30 D N -0.818 119.586 120.400 0.006 0.000 2.419 30 D HA 0.226 4.872 4.640 0.010 0.000 0.234 30 D C -0.425 175.882 176.300 0.012 0.000 1.014 30 D CA -0.357 53.652 54.000 0.015 0.000 0.919 30 D CB 1.656 42.471 40.800 0.024 0.000 1.366 30 D HN -0.270 nan 8.370 nan 0.000 0.490 31 T N 0.666 115.231 114.554 0.019 0.000 2.794 31 T HA 0.408 4.764 4.350 0.010 0.000 0.296 31 T C -0.008 174.705 174.700 0.022 0.000 0.949 31 T CA -0.344 61.766 62.100 0.016 0.000 1.101 31 T CB 0.558 69.437 68.868 0.019 0.000 0.905 31 T HN 0.048 nan 8.240 nan 0.000 0.516 32 V N 5.554 125.475 119.914 0.012 0.000 2.525 32 V HA 0.492 4.618 4.120 0.010 0.000 0.299 32 V C -0.351 175.744 176.094 0.003 0.000 1.034 32 V CA -0.898 61.409 62.300 0.012 0.000 0.863 32 V CB 1.514 33.341 31.823 0.006 0.000 0.999 32 V HN 0.725 nan 8.190 nan 0.000 0.423 33 L N 2.835 124.059 121.223 0.002 0.000 2.342 33 L HA 0.605 4.951 4.340 0.010 0.000 0.271 33 L C 0.519 177.380 176.870 -0.016 0.000 1.008 33 L CA -0.775 54.058 54.840 -0.011 0.000 0.818 33 L CB 2.091 44.137 42.059 -0.022 0.000 1.296 33 L HN 0.614 nan 8.230 nan 0.000 0.427 34 E N 1.215 121.404 120.200 -0.019 0.000 2.442 34 E HA -0.004 4.352 4.350 0.010 0.000 0.260 34 E C -0.424 176.156 176.600 -0.032 0.000 1.148 34 E CA -0.370 56.016 56.400 -0.022 0.000 0.976 34 E CB 0.476 30.163 29.700 -0.020 0.000 0.967 34 E HN 0.353 nan 8.360 nan 0.000 0.454 35 E N 1.449 121.628 120.200 -0.034 0.000 2.529 35 E HA -0.030 4.326 4.350 0.010 0.000 0.259 35 E C 0.079 176.646 176.600 -0.054 0.000 0.966 35 E CA 0.922 57.294 56.400 -0.046 0.000 0.937 35 E CB 0.220 29.895 29.700 -0.042 0.000 0.923 35 E HN 0.412 nan 8.360 nan 0.000 0.468 36 M N 0.955 120.510 119.600 -0.075 0.000 2.895 36 M HA 0.367 4.853 4.480 0.010 0.000 0.271 36 M C -1.262 174.961 176.300 -0.128 0.000 1.174 36 M CA -1.040 54.206 55.300 -0.089 0.000 0.816 36 M CB 1.627 34.172 32.600 -0.093 0.000 1.647 36 M HN 0.075 nan 8.290 nan 0.000 0.506 37 N N 0.588 119.213 118.700 -0.125 0.000 2.473 37 N HA 0.822 5.568 4.740 0.010 0.000 0.291 37 N C -1.992 173.375 175.510 -0.238 0.000 1.083 37 N CA -0.330 52.633 53.050 -0.146 0.000 0.951 37 N CB 1.297 39.740 38.487 -0.074 0.000 1.164 37 N HN 0.702 nan 8.380 nan 0.000 0.480 38 L N 2.897 123.893 121.223 -0.379 0.000 2.409 38 L HA 0.617 4.963 4.340 0.010 0.000 0.262 38 L C -2.112 174.633 176.870 -0.207 0.000 0.992 38 L CA -1.947 52.617 54.840 -0.460 0.000 0.817 38 L CB 2.413 43.891 42.059 -0.968 0.000 1.350 38 L HN 0.541 nan 8.230 nan 0.000 0.411 39 P HA 0.317 nan 4.420 nan 0.000 0.272 39 P C 0.137 177.556 177.300 0.200 0.000 1.223 39 P CA 0.403 63.543 63.100 0.066 0.000 0.784 39 P CB 1.122 32.845 31.700 0.038 0.000 0.923 40 G N 1.526 110.456 108.800 0.216 0.000 2.615 40 G HA2 -0.160 3.806 3.960 0.010 0.000 0.218 40 G HA3 -0.160 3.806 3.960 0.010 0.000 0.218 40 G C -0.670 174.401 174.900 0.286 0.000 1.339 40 G CA -0.763 44.467 45.100 0.217 0.000 0.884 40 G HN 0.710 nan 8.290 nan 0.000 0.559 41 R N 0.035 120.636 120.500 0.168 0.000 2.531 41 R HA 0.548 4.894 4.340 0.010 0.000 0.273 41 R C 0.215 176.531 176.300 0.028 0.000 1.070 41 R CA 0.412 56.533 56.100 0.035 0.000 1.112 41 R CB 0.923 31.195 30.300 -0.047 0.000 1.049 41 R HN 0.808 nan 8.270 nan 0.000 0.508 42 W N 0.717 121.866 121.300 -0.251 0.000 3.118 42 W HA 0.499 5.165 4.660 0.010 0.000 0.328 42 W C -1.483 174.876 176.519 -0.266 0.000 1.239 42 W CA -1.108 55.949 57.345 -0.480 0.000 1.176 42 W CB 0.911 29.729 29.460 -1.070 0.000 1.433 42 W HN 0.537 nan 8.180 nan 0.000 0.562 43 K N 1.516 121.940 120.400 0.040 0.000 2.477 43 K HA 0.630 4.956 4.320 0.010 0.000 0.255 43 K C -2.888 173.856 176.600 0.241 0.000 0.952 43 K CA -1.839 54.445 56.287 -0.004 0.000 0.826 43 K CB 2.745 35.200 32.500 -0.076 0.000 1.331 43 K HN 0.024 nan 8.250 nan 0.000 0.437 44 P HA 0.133 nan 4.420 nan 0.000 0.274 44 P C -1.327 176.041 177.300 0.113 0.000 1.231 44 P CA -0.227 63.004 63.100 0.217 0.000 0.790 44 P CB 0.960 32.775 31.700 0.190 0.000 0.951 45 K N 1.654 122.115 120.400 0.101 0.000 2.546 45 K HA 0.485 4.811 4.320 0.010 0.000 0.264 45 K C -1.133 175.524 176.600 0.095 0.000 0.937 45 K CA -0.722 55.615 56.287 0.084 0.000 0.833 45 K CB 1.538 34.087 32.500 0.081 0.000 1.378 45 K HN 0.311 nan 8.250 nan 0.000 0.432 46 M N 5.196 124.862 119.600 0.111 0.000 2.268 46 M HA 0.431 4.916 4.480 0.010 0.000 0.344 46 M C -0.296 176.172 176.300 0.281 0.000 1.106 46 M CA -0.724 54.687 55.300 0.186 0.000 1.010 46 M CB 0.814 33.492 32.600 0.130 0.000 1.649 46 M HN 0.591 nan 8.290 nan 0.000 0.443 47 I N -0.315 120.414 120.570 0.264 0.000 2.646 47 I HA 1.035 5.211 4.170 0.010 0.000 0.299 47 I C -0.105 175.943 176.117 -0.115 0.000 1.036 47 I CA -0.703 60.678 61.300 0.134 0.000 1.074 47 I CB 2.359 40.383 38.000 0.039 0.000 1.258 47 I HN 0.629 nan 8.210 nan 0.000 0.430 48 G N 1.789 110.264 108.800 -0.541 0.000 2.730 48 G HA2 0.877 4.843 3.960 0.010 0.000 0.289 48 G HA3 0.877 4.843 3.960 0.010 0.000 0.289 48 G C -0.630 173.892 174.900 -0.629 0.000 1.341 48 G CA -0.524 43.788 45.100 -1.312 0.000 0.932 48 G HN 1.246 nan 8.290 nan 0.000 0.481 49 G N -1.217 107.257 108.800 -0.544 0.000 2.564 49 G HA2 0.232 4.198 3.960 0.010 0.000 0.139 49 G HA3 0.232 4.198 3.960 0.010 0.000 0.139 49 G C -0.820 173.966 174.900 -0.190 0.000 1.147 49 G CA -0.766 44.164 45.100 -0.282 0.000 1.031 49 G HN 0.750 nan 8.290 nan 0.000 0.482 50 I N 2.450 122.949 120.570 -0.118 0.000 2.668 50 I HA 0.293 4.469 4.170 0.010 0.000 0.285 50 I C 1.673 177.750 176.117 -0.068 0.000 1.168 50 I CA 2.207 63.462 61.300 -0.075 0.000 1.424 50 I CB 0.588 38.556 38.000 -0.053 0.000 1.377 50 I HN 1.679 nan 8.210 nan 0.000 0.560 51 G N 3.835 112.609 108.800 -0.044 0.000 2.258 51 G HA2 -0.099 3.866 3.960 0.010 0.000 0.233 51 G HA3 -0.099 3.866 3.960 0.010 0.000 0.233 51 G C 0.548 175.442 174.900 -0.009 0.000 1.006 51 G CA -0.149 44.937 45.100 -0.023 0.000 0.620 51 G HN 1.529 nan 8.290 nan 0.000 0.511 52 G N -1.189 107.585 108.800 -0.044 0.000 2.337 52 G HA2 0.368 4.334 3.960 0.010 0.000 0.197 52 G HA3 0.368 4.334 3.960 0.010 0.000 0.197 52 G C -0.470 174.382 174.900 -0.080 0.000 1.238 52 G CA -0.173 44.944 45.100 0.028 0.000 1.119 52 G HN 1.106 nan 8.290 nan 0.000 0.514 53 F N 0.763 120.716 119.950 0.004 0.000 2.507 53 F HA 0.802 5.336 4.527 0.011 0.000 0.327 53 F C 0.959 176.763 175.800 0.005 0.000 1.068 53 F CA -0.448 57.555 58.000 0.006 0.000 0.965 53 F CB 1.926 40.930 39.000 0.007 0.000 1.192 53 F HN 0.635 nan 8.300 nan 0.000 0.476 54 I N -0.628 120.050 120.570 0.180 0.000 2.785 54 I HA 0.551 4.727 4.170 0.010 0.000 0.302 54 I C -1.172 175.017 176.117 0.120 0.000 1.069 54 I CA -1.121 60.247 61.300 0.113 0.000 1.045 54 I CB 2.131 40.161 38.000 0.050 0.000 1.236 54 I HN 0.459 nan 8.210 nan 0.000 0.429 55 K N 4.145 124.595 120.400 0.082 0.000 2.234 55 K HA 0.664 4.990 4.320 0.010 0.000 0.282 55 K C -0.827 175.800 176.600 0.045 0.000 1.039 55 K CA -0.572 55.757 56.287 0.070 0.000 0.928 55 K CB 1.423 33.956 32.500 0.056 0.000 1.039 55 K HN 0.685 nan 8.250 nan 0.000 0.470 56 V N 0.709 120.652 119.914 0.049 0.000 3.102 56 V HA 0.609 4.735 4.120 0.010 0.000 0.312 56 V C -0.936 175.167 176.094 0.015 0.000 1.135 56 V CA -1.287 61.028 62.300 0.024 0.000 1.022 56 V CB 1.763 33.611 31.823 0.041 0.000 1.056 56 V HN 0.770 nan 8.190 nan 0.000 0.436 57 R N 1.659 122.131 120.500 -0.048 0.000 2.265 57 R HA 0.465 4.811 4.340 0.010 0.000 0.319 57 R C -0.555 175.740 176.300 -0.008 0.000 1.006 57 R CA -0.414 55.620 56.100 -0.109 0.000 0.880 57 R CB 1.599 31.569 30.300 -0.550 0.000 1.077 57 R HN 0.887 nan 8.270 nan 0.000 0.454 58 Q N 3.498 123.312 119.800 0.023 0.000 2.331 58 Q HA 0.184 4.530 4.340 0.010 0.000 0.257 58 Q C -1.450 174.529 176.000 -0.036 0.000 0.957 58 Q CA -0.434 55.398 55.803 0.049 0.000 0.923 58 Q CB 0.676 29.454 28.738 0.066 0.000 1.212 58 Q HN 0.513 nan 8.270 nan 0.000 0.443 59 Y N 2.603 122.976 120.300 0.122 0.000 2.331 59 Y HA 0.304 4.860 4.550 0.010 0.000 0.338 59 Y C -0.121 175.827 175.900 0.079 0.000 0.992 59 Y CA -0.763 57.409 58.100 0.120 0.000 1.121 59 Y CB 1.376 39.890 38.460 0.090 0.000 1.184 59 Y HN 0.580 nan 8.280 nan 0.000 0.469 60 D N 2.295 122.812 120.400 0.194 0.000 2.277 60 D HA 0.184 4.830 4.640 0.010 0.000 0.250 60 D C -0.371 175.999 176.300 0.116 0.000 1.032 60 D CA -0.390 53.685 54.000 0.125 0.000 0.947 60 D CB 1.160 42.008 40.800 0.079 0.000 1.159 60 D HN 0.580 nan 8.370 nan 0.000 0.460 61 Q N -0.172 119.677 119.800 0.082 0.000 2.452 61 Q HA -0.165 4.181 4.340 0.010 0.000 0.318 61 Q C -0.614 175.425 176.000 0.066 0.000 1.386 61 Q CA 0.368 56.210 55.803 0.064 0.000 0.872 61 Q CB -0.959 27.813 28.738 0.056 0.000 1.151 61 Q HN 0.334 nan 8.270 nan 0.000 0.417 62 I N 1.328 121.937 120.570 0.065 0.000 2.359 62 I HA 0.254 4.430 4.170 0.010 0.000 0.294 62 I C 0.344 176.477 176.117 0.027 0.000 0.987 62 I CA -0.912 60.415 61.300 0.045 0.000 1.225 62 I CB 1.187 39.210 38.000 0.039 0.000 1.366 62 I HN 0.120 nan 8.210 nan 0.000 0.466 63 L N 7.404 128.637 121.223 0.017 0.000 2.367 63 L HA 0.401 4.747 4.340 0.010 0.000 0.275 63 L C 0.056 176.930 176.870 0.007 0.000 1.129 63 L CA 0.381 55.229 54.840 0.013 0.000 0.839 63 L CB 0.294 42.359 42.059 0.010 0.000 1.133 63 L HN 0.441 nan 8.230 nan 0.000 0.453 64 I N 1.870 122.447 120.570 0.012 0.000 2.769 64 I HA 0.418 4.594 4.170 0.010 0.000 0.298 64 I C -0.931 175.198 176.117 0.020 0.000 1.128 64 I CA -0.531 60.775 61.300 0.011 0.000 1.031 64 I CB 2.343 40.349 38.000 0.011 0.000 1.235 64 I HN 0.689 nan 8.210 nan 0.000 0.423 65 E N 6.916 127.128 120.200 0.020 0.000 2.165 65 E HA 0.528 4.884 4.350 0.010 0.000 0.266 65 E C -1.628 174.996 176.600 0.040 0.000 0.889 65 E CA -0.602 55.817 56.400 0.032 0.000 0.756 65 E CB 1.467 31.178 29.700 0.019 0.000 1.131 65 E HN 0.494 nan 8.360 nan 0.000 0.411 66 I N 4.572 125.181 120.570 0.066 0.000 2.382 66 I HA 0.191 4.367 4.170 0.010 0.000 0.285 66 I C -0.022 176.158 176.117 0.105 0.000 1.007 66 I CA -0.699 60.637 61.300 0.060 0.000 1.142 66 I CB 1.562 39.584 38.000 0.036 0.000 1.289 66 I HN 0.780 nan 8.210 nan 0.000 0.453 67 C N 5.942 125.292 119.300 0.082 0.000 4.114 67 C HA -0.186 4.280 4.460 0.010 0.000 0.300 67 C C 1.586 176.683 174.990 0.179 0.000 1.423 67 C CA 0.723 59.805 59.018 0.106 0.000 2.034 67 C CB -2.315 25.479 27.740 0.089 0.000 1.299 67 C HN 1.370 nan 8.230 nan 0.000 0.727 68 G N -0.040 108.821 108.800 0.101 0.000 2.159 68 G HA2 -0.226 3.740 3.960 0.010 0.000 0.256 68 G HA3 -0.226 3.740 3.960 0.010 0.000 0.256 68 G C -0.118 174.741 174.900 -0.068 0.000 0.977 68 G CA 0.631 45.739 45.100 0.015 0.000 0.652 68 G HN 1.048 nan 8.290 nan 0.000 0.531 69 H N 0.517 119.588 119.070 0.002 0.000 2.511 69 H HA 0.343 4.900 4.556 0.002 0.000 0.328 69 H C 0.120 175.449 175.328 0.003 0.000 1.044 69 H CA -0.665 55.385 56.048 0.003 0.000 1.212 69 H CB 1.199 30.963 29.762 0.003 0.000 1.428 69 H HN 0.167 nan 8.280 nan 0.000 0.483 70 K N 1.869 122.319 120.400 0.083 0.000 2.298 70 K HA 0.532 4.858 4.320 0.010 0.000 0.280 70 K C -0.373 176.263 176.600 0.059 0.000 1.032 70 K CA -0.303 56.016 56.287 0.053 0.000 0.958 70 K CB 1.116 33.631 32.500 0.025 0.000 0.978 70 K HN 0.613 nan 8.250 nan 0.000 0.472 71 A N 3.146 125.993 122.820 0.045 0.000 2.566 71 A HA 0.717 5.043 4.320 0.010 0.000 0.292 71 A C -1.515 176.086 177.584 0.029 0.000 1.112 71 A CA -0.793 51.266 52.037 0.037 0.000 0.707 71 A CB 1.204 20.225 19.000 0.035 0.000 1.302 71 A HN 0.756 nan 8.150 nan 0.000 0.409 72 I N -0.118 120.469 120.570 0.028 0.000 2.647 72 I HA 0.789 4.965 4.170 0.010 0.000 0.295 72 I C 0.102 176.238 176.117 0.031 0.000 1.078 72 I CA 0.212 61.529 61.300 0.028 0.000 1.048 72 I CB 2.207 40.224 38.000 0.028 0.000 1.239 72 I HN 1.259 nan 8.210 nan 0.000 0.421 73 G N 3.322 112.144 108.800 0.037 0.000 2.321 73 G HA2 0.217 4.183 3.960 0.010 0.000 0.296 73 G HA3 0.217 4.183 3.960 0.010 0.000 0.296 73 G C -1.391 173.542 174.900 0.056 0.000 1.287 73 G CA -0.628 44.497 45.100 0.041 0.000 0.846 73 G HN 0.478 nan 8.290 nan 0.000 0.508 74 T N 0.356 114.945 114.554 0.059 0.000 2.851 74 T HA 0.511 4.867 4.350 0.010 0.000 0.298 74 T C -0.140 174.609 174.700 0.082 0.000 0.977 74 T CA 0.028 62.177 62.100 0.081 0.000 1.126 74 T CB 1.253 70.164 68.868 0.071 0.000 0.916 74 T HN 0.612 nan 8.240 nan 0.000 0.529 75 V N 5.383 125.368 119.914 0.118 0.000 2.444 75 V HA 0.418 4.544 4.120 0.010 0.000 0.294 75 V C -0.116 176.076 176.094 0.164 0.000 1.022 75 V CA -0.883 61.480 62.300 0.105 0.000 0.850 75 V CB 1.490 33.350 31.823 0.063 0.000 0.992 75 V HN 0.714 nan 8.190 nan 0.000 0.426 76 L N 5.044 126.334 121.223 0.112 0.000 2.334 76 L HA 0.724 5.070 4.340 0.010 0.000 0.277 76 L C -0.603 176.323 176.870 0.093 0.000 1.075 76 L CA -0.763 54.146 54.840 0.115 0.000 0.804 76 L CB 1.712 43.815 42.059 0.072 0.000 1.174 76 L HN 0.325 nan 8.230 nan 0.000 0.438 77 V N 1.523 121.498 119.914 0.102 0.000 2.577 77 V HA 0.934 5.060 4.120 0.010 0.000 0.303 77 V C 0.253 176.351 176.094 0.007 0.000 1.042 77 V CA -0.221 62.107 62.300 0.047 0.000 0.872 77 V CB 1.433 33.293 31.823 0.062 0.000 0.998 77 V HN 1.037 nan 8.190 nan 0.000 0.423 78 G N 5.013 113.809 108.800 -0.008 0.000 2.325 78 G HA2 0.425 4.391 3.960 0.010 0.000 0.295 78 G HA3 0.425 4.391 3.960 0.010 0.000 0.295 78 G C -3.133 171.760 174.900 -0.012 0.000 1.274 78 G CA -0.437 44.654 45.100 -0.015 0.000 0.857 78 G HN 0.396 nan 8.290 nan 0.000 0.499 79 P HA 0.202 nan 4.420 nan 0.000 0.218 79 P C 0.225 177.522 177.300 -0.005 0.000 1.793 79 P CA 0.263 63.359 63.100 -0.006 0.000 0.941 79 P CB -0.095 31.603 31.700 -0.002 0.000 1.919 80 T N 2.067 116.616 114.554 -0.008 0.000 2.897 80 T HA 0.242 4.597 4.350 0.010 0.000 0.294 80 T C -1.124 173.569 174.700 -0.011 0.000 1.004 80 T CA -1.798 60.295 62.100 -0.011 0.000 1.106 80 T CB 0.568 69.429 68.868 -0.011 0.000 0.949 80 T HN 0.077 nan 8.240 nan 0.000 0.520 81 P HA 0.147 nan 4.420 nan 0.000 0.237 81 P C 0.020 177.314 177.300 -0.010 0.000 1.178 81 P CA 0.320 63.414 63.100 -0.011 0.000 0.766 81 P CB 0.179 31.873 31.700 -0.011 0.000 0.876 82 V N -0.248 119.659 119.914 -0.011 0.000 2.969 82 V HA 0.349 4.475 4.120 0.010 0.000 0.304 82 V C -1.486 174.601 176.094 -0.011 0.000 1.192 82 V CA -1.087 61.207 62.300 -0.011 0.000 0.962 82 V CB 2.125 33.942 31.823 -0.010 0.000 1.045 82 V HN -0.206 nan 8.190 nan 0.000 0.428 83 N N 5.199 123.892 118.700 -0.010 0.000 2.452 83 N HA 0.382 5.128 4.740 0.010 0.000 0.266 83 N C -0.654 174.851 175.510 -0.009 0.000 1.209 83 N CA 0.492 53.536 53.050 -0.010 0.000 0.929 83 N CB 0.719 39.200 38.487 -0.010 0.000 1.063 83 N HN 0.628 nan 8.380 nan 0.000 0.472 84 I N 3.264 123.829 120.570 -0.008 0.000 2.406 84 I HA 0.273 4.449 4.170 0.010 0.000 0.290 84 I C -0.196 175.918 176.117 -0.005 0.000 0.999 84 I CA -0.771 60.524 61.300 -0.008 0.000 1.124 84 I CB 1.642 39.636 38.000 -0.011 0.000 1.289 84 I HN 0.158 nan 8.210 nan 0.000 0.441 85 I N 5.585 126.152 120.570 -0.005 0.000 2.297 85 I HA 0.348 4.524 4.170 0.010 0.000 0.291 85 I C 0.871 176.985 176.117 -0.005 0.000 1.033 85 I CA 0.033 61.331 61.300 -0.003 0.000 1.253 85 I CB 0.442 38.440 38.000 -0.004 0.000 1.396 85 I HN 0.610 nan 8.210 nan 0.000 0.476 86 G N 5.785 114.584 108.800 -0.001 0.000 2.557 86 G HA2 0.379 4.345 3.960 0.010 0.000 0.302 86 G HA3 0.379 4.345 3.960 0.010 0.000 0.302 86 G C 0.908 175.807 174.900 -0.001 0.000 1.311 86 G CA -0.535 44.563 45.100 -0.002 0.000 1.030 86 G HN 0.566 nan 8.290 nan 0.000 0.509 87 R N 0.129 120.629 120.500 -0.002 0.000 2.127 87 R HA -0.147 4.199 4.340 0.010 0.000 0.238 87 R C 2.420 178.721 176.300 0.003 0.000 1.134 87 R CA 1.501 57.600 56.100 -0.001 0.000 0.975 87 R CB -0.208 30.092 30.300 0.000 0.000 0.865 87 R HN 0.718 nan 8.270 nan 0.000 0.447 88 N N 1.230 119.935 118.700 0.008 0.000 2.205 88 N HA -0.200 4.546 4.740 0.010 0.000 0.186 88 N C 1.503 177.021 175.510 0.012 0.000 1.015 88 N CA 1.510 54.567 53.050 0.013 0.000 0.862 88 N CB -0.211 38.288 38.487 0.020 0.000 0.986 88 N HN 0.311 nan 8.380 nan 0.000 0.429 89 L N -0.279 120.950 121.223 0.009 0.000 2.425 89 L HA 0.226 4.572 4.340 0.010 0.000 0.215 89 L C 2.428 179.297 176.870 -0.002 0.000 1.065 89 L CA -0.048 54.797 54.840 0.008 0.000 0.842 89 L CB -0.120 41.945 42.059 0.011 0.000 1.033 89 L HN -0.030 nan 8.230 nan 0.000 0.474 90 L N 0.294 121.512 121.223 -0.008 0.000 2.081 90 L HA -0.226 4.120 4.340 0.010 0.000 0.212 90 L C 2.818 179.674 176.870 -0.022 0.000 1.080 90 L CA 2.069 56.897 54.840 -0.020 0.000 0.754 90 L CB -1.108 40.940 42.059 -0.019 0.000 0.893 90 L HN 0.467 nan 8.230 nan 0.000 0.433 91 T N -3.711 110.836 114.554 -0.011 0.000 2.788 91 T HA -0.189 4.167 4.350 0.010 0.000 0.268 91 T C 1.821 176.517 174.700 -0.007 0.000 1.044 91 T CA 0.772 62.867 62.100 -0.009 0.000 1.139 91 T CB -0.211 68.656 68.868 -0.001 0.000 0.867 91 T HN 0.257 nan 8.240 nan 0.000 0.454 92 Q N 1.325 121.125 119.800 -0.001 0.000 2.224 92 Q HA 0.124 4.470 4.340 0.010 0.000 0.203 92 Q C 2.431 178.437 176.000 0.011 0.000 0.970 92 Q CA 1.082 56.891 55.803 0.010 0.000 0.865 92 Q CB -0.454 28.295 28.738 0.018 0.000 0.922 92 Q HN 0.902 nan 8.270 nan 0.000 0.445 93 I N -3.983 116.577 120.570 -0.017 0.000 3.793 93 I HA 0.346 4.522 4.170 0.010 0.000 0.315 93 I C 0.793 176.848 176.117 -0.103 0.000 1.275 93 I CA 0.631 61.895 61.300 -0.060 0.000 1.214 93 I CB -0.078 37.839 38.000 -0.138 0.000 1.018 93 I HN 0.122 nan 8.210 nan 0.000 0.439 94 G N 1.583 110.350 108.800 -0.054 0.000 2.182 94 G HA2 -0.297 3.669 3.960 0.010 0.000 0.248 94 G HA3 -0.297 3.669 3.960 0.010 0.000 0.248 94 G C 0.191 175.054 174.900 -0.061 0.000 1.042 94 G CA 0.073 45.146 45.100 -0.045 0.000 0.775 94 G HN 0.593 nan 8.290 nan 0.000 0.501 95 C N 1.996 121.256 119.300 -0.067 0.000 2.585 95 C HA 0.790 5.256 4.460 0.010 0.000 0.406 95 C C 1.185 176.155 174.990 -0.034 0.000 1.312 95 C CA 0.769 59.750 59.018 -0.061 0.000 1.924 95 C CB -0.433 27.270 27.740 -0.062 0.000 2.578 95 C HN 1.104 nan 8.230 nan 0.000 0.580 96 T N 4.660 119.199 114.554 -0.026 0.000 2.906 96 T HA 0.611 4.967 4.350 0.010 0.000 0.295 96 T C -0.813 173.890 174.700 0.005 0.000 1.075 96 T CA -0.802 61.291 62.100 -0.010 0.000 1.005 96 T CB 1.011 69.871 68.868 -0.014 0.000 1.136 96 T HN 0.596 nan 8.240 nan 0.000 0.498 97 L N 2.171 123.411 121.223 0.029 0.000 2.312 97 L HA 0.558 4.904 4.340 0.010 0.000 0.281 97 L C -0.318 176.608 176.870 0.092 0.000 1.070 97 L CA -0.719 54.164 54.840 0.073 0.000 0.805 97 L CB 0.855 42.982 42.059 0.112 0.000 1.174 97 L HN 0.722 nan 8.230 nan 0.000 0.434 98 N N 3.114 121.886 118.700 0.120 0.000 2.295 98 N HA 0.748 5.494 4.740 0.010 0.000 0.293 98 N C -1.165 174.470 175.510 0.209 0.000 1.040 98 N CA -0.501 52.590 53.050 0.069 0.000 0.840 98 N CB 1.978 40.470 38.487 0.009 0.000 1.468 98 N HN 0.426 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.927 119.950 -0.039 0.000 2.286 99 F HA 0.000 4.531 4.527 0.007 0.000 0.279 99 F CA 0.000 57.975 58.000 -0.041 0.000 1.383 99 F CB 0.000 38.969 39.000 -0.051 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574