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 1hef_1_E DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEENSLPG 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 0.000 177.311 177.300 0.019 0.000 1.155 1 P CA 0.000 63.114 63.100 0.022 0.000 0.800 1 P CB 0.000 31.707 31.700 0.011 0.000 0.726 2 Q N 0.494 120.308 119.800 0.023 0.000 2.348 2 Q HA 0.596 4.936 4.340 -0.000 0.000 0.265 2 Q C -0.572 175.446 176.000 0.031 0.000 0.998 2 Q CA -0.565 55.256 55.803 0.029 0.000 0.831 2 Q CB 0.901 29.660 28.738 0.036 0.000 1.251 2 Q HN 0.288 nan 8.270 nan 0.000 0.456 3 I N 3.126 123.712 120.570 0.026 0.000 2.339 3 I HA 0.308 4.478 4.170 -0.000 0.000 0.290 3 I C 0.556 176.696 176.117 0.038 0.000 0.994 3 I CA -0.788 60.530 61.300 0.030 0.000 1.191 3 I CB 1.329 39.334 38.000 0.008 0.000 1.343 3 I HN 0.540 nan 8.210 nan 0.000 0.458 4 T N 3.260 117.860 114.554 0.077 0.000 2.874 4 T HA 0.502 4.852 4.350 -0.000 0.000 0.281 4 T C 0.526 175.238 174.700 0.020 0.000 0.994 4 T CA -0.723 61.432 62.100 0.091 0.000 1.015 4 T CB 1.719 70.754 68.868 0.278 0.000 1.028 4 T HN 0.504 nan 8.240 nan 0.000 0.523 5 L N 0.271 121.395 121.223 -0.165 0.000 2.791 5 L HA 0.292 4.632 4.340 -0.000 0.000 0.239 5 L C 1.097 177.807 176.870 -0.268 0.000 1.203 5 L CA -0.537 54.173 54.840 -0.216 0.000 1.002 5 L CB -0.464 41.455 42.059 -0.233 0.000 1.295 5 L HN 0.756 nan 8.230 nan 0.000 0.504 6 W N 0.283 121.575 121.300 -0.013 0.000 2.374 6 W HA -0.057 4.602 4.660 -0.001 0.000 0.288 6 W C 1.446 177.957 176.519 -0.014 0.000 1.218 6 W CA 0.470 57.808 57.345 -0.013 0.000 1.245 6 W CB -0.072 29.382 29.460 -0.010 0.000 1.126 6 W HN 0.204 nan 8.180 nan 0.000 0.545 7 Q N -0.615 119.279 119.800 0.156 0.000 2.445 7 Q HA 0.383 4.723 4.340 -0.000 0.000 0.281 7 Q C -0.100 175.918 176.000 0.030 0.000 1.101 7 Q CA -1.080 54.773 55.803 0.083 0.000 0.833 7 Q CB 1.703 30.491 28.738 0.084 0.000 1.416 7 Q HN -0.193 nan 8.270 nan 0.000 0.451 8 R N 1.784 122.291 120.500 0.013 0.000 2.570 8 R HA 0.095 4.435 4.340 -0.000 0.000 0.277 8 R C -2.034 174.263 176.300 -0.005 0.000 1.039 8 R CA -1.016 55.080 56.100 -0.007 0.000 1.065 8 R CB 0.094 30.388 30.300 -0.010 0.000 0.964 8 R HN 0.321 nan 8.270 nan 0.000 0.428 9 P HA 0.099 nan 4.420 nan 0.000 0.268 9 P C -0.756 176.534 177.300 -0.017 0.000 1.541 9 P CA 0.229 63.321 63.100 -0.014 0.000 1.093 9 P CB 0.336 32.024 31.700 -0.021 0.000 1.551 10 L N 3.740 124.955 121.223 -0.013 0.000 2.309 10 L HA 0.616 4.956 4.340 -0.000 0.000 0.282 10 L C 0.212 177.070 176.870 -0.019 0.000 1.036 10 L CA -0.846 53.985 54.840 -0.016 0.000 0.806 10 L CB 2.103 44.156 42.059 -0.010 0.000 1.220 10 L HN 0.119 nan 8.230 nan 0.000 0.429 11 V N 1.337 121.236 119.914 -0.024 0.000 3.188 11 V HA 0.373 4.493 4.120 -0.000 0.000 0.305 11 V C -0.388 175.690 176.094 -0.028 0.000 1.232 11 V CA -0.425 61.857 62.300 -0.030 0.000 1.043 11 V CB 3.048 34.845 31.823 -0.044 0.000 1.068 11 V HN 0.781 nan 8.190 nan 0.000 0.439 12 T N 5.558 120.096 114.554 -0.026 0.000 2.832 12 T HA 0.556 4.906 4.350 -0.000 0.000 0.296 12 T C -0.210 174.477 174.700 -0.022 0.000 0.968 12 T CA 0.140 62.228 62.100 -0.020 0.000 1.107 12 T CB 0.244 69.103 68.868 -0.014 0.000 0.916 12 T HN 0.654 nan 8.240 nan 0.000 0.517 13 I N 0.099 120.658 120.570 -0.019 0.000 2.689 13 I HA 0.760 4.930 4.170 -0.000 0.000 0.299 13 I C -0.899 175.209 176.117 -0.015 0.000 1.059 13 I CA -1.249 60.041 61.300 -0.017 0.000 1.055 13 I CB 2.369 40.356 38.000 -0.021 0.000 1.243 13 I HN 0.456 nan 8.210 nan 0.000 0.425 14 K N 6.414 126.808 120.400 -0.010 0.000 2.535 14 K HA 0.640 4.960 4.320 -0.000 0.000 0.253 14 K C -1.860 174.731 176.600 -0.014 0.000 0.953 14 K CA -0.540 55.741 56.287 -0.010 0.000 0.863 14 K CB 1.323 33.822 32.500 -0.003 0.000 1.111 14 K HN 0.690 nan 8.250 nan 0.000 0.431 15 I N 1.680 122.235 120.570 -0.025 0.000 2.499 15 I HA 0.437 4.607 4.170 -0.000 0.000 0.288 15 I C 0.530 176.622 176.117 -0.040 0.000 1.048 15 I CA -0.833 60.446 61.300 -0.035 0.000 1.062 15 I CB 1.615 39.582 38.000 -0.054 0.000 1.238 15 I HN 0.669 nan 8.210 nan 0.000 0.426 16 G N 3.840 112.619 108.800 -0.035 0.000 2.395 16 G HA2 0.156 4.116 3.960 -0.000 0.000 0.292 16 G HA3 0.156 4.116 3.960 -0.000 0.000 0.292 16 G C 1.097 175.982 174.900 -0.025 0.000 0.953 16 G CA 0.792 45.873 45.100 -0.032 0.000 1.207 16 G HN 2.229 nan 8.290 nan 0.000 0.503 17 G N -1.411 107.379 108.800 -0.016 0.000 2.175 17 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.265 17 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.265 17 G C 0.319 175.210 174.900 -0.015 0.000 0.979 17 G CA 1.308 46.401 45.100 -0.012 0.000 0.663 17 G HN 1.125 nan 8.290 nan 0.000 0.533 18 Q N -0.895 118.892 119.800 -0.021 0.000 2.345 18 Q HA 0.703 5.043 4.340 -0.000 0.000 0.268 18 Q C -0.682 175.305 176.000 -0.021 0.000 1.054 18 Q CA -1.131 54.658 55.803 -0.023 0.000 0.835 18 Q CB 1.821 30.540 28.738 -0.031 0.000 1.339 18 Q HN 0.095 nan 8.270 nan 0.000 0.447 19 L N 2.278 123.490 121.223 -0.018 0.000 2.296 19 L HA 0.542 4.881 4.340 -0.000 0.000 0.286 19 L C -0.359 176.499 176.870 -0.020 0.000 1.023 19 L CA -0.025 54.805 54.840 -0.016 0.000 0.812 19 L CB 0.981 43.033 42.059 -0.012 0.000 1.223 19 L HN 0.576 nan 8.230 nan 0.000 0.421 20 K N 1.462 121.849 120.400 -0.021 0.000 2.495 20 K HA 0.568 4.888 4.320 -0.000 0.000 0.268 20 K C -1.004 175.583 176.600 -0.021 0.000 1.008 20 K CA -0.798 55.475 56.287 -0.023 0.000 0.882 20 K CB 2.428 34.910 32.500 -0.029 0.000 1.443 20 K HN 0.412 nan 8.250 nan 0.000 0.447 21 E N 0.375 120.562 120.200 -0.021 0.000 2.179 21 E HA 0.658 5.008 4.350 -0.000 0.000 0.275 21 E C -1.415 175.171 176.600 -0.023 0.000 0.945 21 E CA -0.802 55.586 56.400 -0.020 0.000 0.792 21 E CB 1.915 31.605 29.700 -0.017 0.000 1.125 21 E HN 0.552 nan 8.360 nan 0.000 0.397 22 A N 3.314 126.120 122.820 -0.024 0.000 2.498 22 A HA 0.478 4.798 4.320 -0.000 0.000 0.298 22 A C -1.435 176.135 177.584 -0.024 0.000 1.075 22 A CA -0.711 51.312 52.037 -0.024 0.000 0.714 22 A CB 1.290 20.275 19.000 -0.026 0.000 1.299 22 A HN 0.567 nan 8.150 nan 0.000 0.407 23 L N 2.035 123.244 121.223 -0.024 0.000 2.292 23 L HA 0.394 4.734 4.340 -0.000 0.000 0.284 23 L C -1.209 175.646 176.870 -0.025 0.000 1.065 23 L CA -0.671 54.154 54.840 -0.024 0.000 0.806 23 L CB 0.975 43.020 42.059 -0.024 0.000 1.175 23 L HN 0.648 nan 8.230 nan 0.000 0.431 24 L N 5.057 126.264 121.223 -0.026 0.000 2.325 24 L HA 0.223 4.563 4.340 -0.000 0.000 0.284 24 L C -0.128 176.728 176.870 -0.025 0.000 1.089 24 L CA 0.250 55.075 54.840 -0.025 0.000 0.836 24 L CB 0.290 42.333 42.059 -0.028 0.000 1.184 24 L HN 0.463 nan 8.230 nan 0.000 0.444 25 D N 1.110 121.497 120.400 -0.022 0.000 2.460 25 D HA 0.172 4.811 4.640 -0.000 0.000 0.232 25 D C 1.234 177.523 176.300 -0.018 0.000 1.079 25 D CA -0.119 53.867 54.000 -0.023 0.000 0.864 25 D CB 1.151 41.937 40.800 -0.024 0.000 1.048 25 D HN 0.626 nan 8.370 nan 0.000 0.523 26 T N -0.166 114.376 114.554 -0.020 0.000 2.995 26 T HA 0.008 4.358 4.350 -0.000 0.000 0.269 26 T C 1.765 176.456 174.700 -0.015 0.000 1.091 26 T CA 0.655 62.747 62.100 -0.013 0.000 1.128 26 T CB -0.030 68.832 68.868 -0.011 0.000 0.891 26 T HN 0.301 nan 8.240 nan 0.000 0.492 27 G N 0.713 109.500 108.800 -0.022 0.000 2.920 27 G HA2 0.488 4.448 3.960 -0.000 0.000 0.208 27 G HA3 0.488 4.448 3.960 -0.000 0.000 0.208 27 G C 0.369 175.258 174.900 -0.019 0.000 1.159 27 G CA 0.055 45.141 45.100 -0.024 0.000 0.784 27 G HN 0.851 nan 8.290 nan 0.000 0.535 28 A N 0.228 123.039 122.820 -0.015 0.000 2.318 28 A HA 0.557 4.877 4.320 -0.000 0.000 0.317 28 A C 0.576 178.158 177.584 -0.002 0.000 1.159 28 A CA -0.564 51.467 52.037 -0.010 0.000 0.799 28 A CB 1.123 20.116 19.000 -0.012 0.000 1.194 28 A HN 0.048 nan 8.150 nan 0.000 0.479 29 D N 0.921 121.322 120.400 0.002 0.000 2.183 29 D HA -0.025 4.614 4.640 -0.000 0.000 0.203 29 D C -0.119 176.189 176.300 0.012 0.000 0.969 29 D CA 1.395 55.401 54.000 0.009 0.000 0.842 29 D CB 0.290 41.097 40.800 0.013 0.000 0.957 29 D HN 0.631 nan 8.370 nan 0.000 0.484 30 D N -0.227 120.180 120.400 0.012 0.000 2.493 30 D HA 0.252 4.892 4.640 -0.000 0.000 0.239 30 D C -0.438 175.868 176.300 0.010 0.000 1.049 30 D CA -0.378 53.631 54.000 0.016 0.000 1.008 30 D CB 1.693 42.508 40.800 0.025 0.000 1.398 30 D HN -0.270 nan 8.370 nan 0.000 0.513 31 T N 0.485 115.047 114.554 0.013 0.000 2.733 31 T HA 0.386 4.736 4.350 -0.000 0.000 0.294 31 T C -0.312 174.393 174.700 0.009 0.000 0.956 31 T CA -0.502 61.602 62.100 0.007 0.000 0.987 31 T CB 0.926 69.799 68.868 0.009 0.000 0.920 31 T HN 0.136 nan 8.240 nan 0.000 0.470 32 V N 6.619 126.533 119.914 -0.001 0.000 2.482 32 V HA 0.607 4.727 4.120 -0.000 0.000 0.295 32 V C -1.172 174.911 176.094 -0.019 0.000 1.026 32 V CA -0.807 61.490 62.300 -0.004 0.000 0.856 32 V CB 0.895 32.717 31.823 -0.001 0.000 1.001 32 V HN 0.780 nan 8.190 nan 0.000 0.424 33 L N 5.396 126.602 121.223 -0.029 0.000 2.330 33 L HA 0.653 4.993 4.340 -0.000 0.000 0.271 33 L C 0.269 177.109 176.870 -0.049 0.000 1.013 33 L CA -0.902 53.912 54.840 -0.043 0.000 0.816 33 L CB 2.131 44.155 42.059 -0.059 0.000 1.287 33 L HN 0.666 nan 8.230 nan 0.000 0.435 34 E N 0.758 120.928 120.200 -0.048 0.000 2.392 34 E HA 0.087 4.437 4.350 -0.000 0.000 0.259 34 E C -0.636 175.925 176.600 -0.065 0.000 1.108 34 E CA -0.817 55.554 56.400 -0.050 0.000 0.916 34 E CB 0.466 30.142 29.700 -0.041 0.000 0.989 34 E HN 0.270 nan 8.360 nan 0.000 0.432 35 E N 2.713 122.873 120.200 -0.067 0.000 2.868 35 E HA -0.102 4.248 4.350 -0.000 0.000 0.246 35 E C -0.466 176.086 176.600 -0.080 0.000 0.962 35 E CA 0.480 56.831 56.400 -0.082 0.000 0.955 35 E CB -0.293 29.365 29.700 -0.070 0.000 0.903 35 E HN 0.516 nan 8.360 nan 0.000 0.524 36 N N 0.026 118.664 118.700 -0.102 0.000 2.455 36 N HA 0.164 4.904 4.740 -0.000 0.000 0.278 36 N C -1.148 174.298 175.510 -0.107 0.000 1.291 36 N CA -0.824 52.169 53.050 -0.095 0.000 0.780 36 N CB 1.268 39.697 38.487 -0.096 0.000 1.520 36 N HN 0.086 nan 8.380 nan 0.000 0.486 37 S N 0.634 116.286 115.700 -0.081 0.000 2.411 37 S HA 0.449 4.919 4.470 -0.000 0.000 0.304 37 S C -0.754 173.794 174.600 -0.087 0.000 1.098 37 S CA -0.672 57.490 58.200 -0.064 0.000 1.068 37 S CB -0.975 62.207 63.200 -0.031 0.000 1.032 37 S HN 0.483 nan 8.310 nan 0.000 0.511 38 L N 6.819 127.965 121.223 -0.129 0.000 2.341 38 L HA 0.735 5.075 4.340 -0.000 0.000 0.278 38 L C -2.269 174.603 176.870 0.004 0.000 1.005 38 L CA -1.650 53.075 54.840 -0.191 0.000 0.818 38 L CB 1.883 43.616 42.059 -0.543 0.000 1.259 38 L HN 0.546 nan 8.230 nan 0.000 0.418 39 P HA 0.739 nan 4.420 nan 0.000 0.284 39 P C -0.440 177.034 177.300 0.290 0.000 1.258 39 P CA -0.163 63.037 63.100 0.167 0.000 0.824 39 P CB 1.777 33.532 31.700 0.091 0.000 1.038 40 G N 1.535 110.510 108.800 0.292 0.000 2.353 40 G HA2 0.105 4.065 3.960 -0.000 0.000 0.615 40 G HA3 0.105 4.065 3.960 -0.000 0.000 0.615 40 G C -1.256 173.767 174.900 0.204 0.000 1.280 40 G CA -0.949 44.302 45.100 0.252 0.000 1.000 40 G HN 0.805 nan 8.290 nan 0.000 0.516 41 R N -0.315 120.211 120.500 0.042 0.000 2.532 41 R HA 0.854 5.194 4.340 -0.000 0.000 0.272 41 R C 0.191 176.314 176.300 -0.296 0.000 1.032 41 R CA -0.404 55.612 56.100 -0.140 0.000 1.089 41 R CB 0.949 31.146 30.300 -0.171 0.000 1.098 41 R HN 1.127 nan 8.270 nan 0.000 0.526 42 W N -0.723 120.302 121.300 -0.459 0.000 3.118 42 W HA 0.571 5.231 4.660 0.000 0.000 0.328 42 W C -1.558 174.798 176.519 -0.271 0.000 1.239 42 W CA -1.168 55.822 57.345 -0.590 0.000 1.176 42 W CB 0.856 29.704 29.460 -1.020 0.000 1.433 42 W HN 0.515 nan 8.180 nan 0.000 0.562 43 K N 1.942 122.346 120.400 0.007 0.000 2.281 43 K HA 0.581 4.901 4.320 -0.000 0.000 0.242 43 K C -2.562 174.210 176.600 0.286 0.000 0.971 43 K CA -1.815 54.440 56.287 -0.053 0.000 0.834 43 K CB 2.109 34.580 32.500 -0.050 0.000 1.181 43 K HN 0.026 nan 8.250 nan 0.000 0.435 44 P HA 0.173 nan 4.420 nan 0.000 0.279 44 P C -1.255 176.137 177.300 0.154 0.000 1.239 44 P CA -0.259 63.003 63.100 0.270 0.000 0.789 44 P CB 1.090 32.904 31.700 0.190 0.000 0.933 45 K N 2.069 122.555 120.400 0.143 0.000 2.579 45 K HA 0.595 4.915 4.320 -0.000 0.000 0.284 45 K C -1.464 175.191 176.600 0.092 0.000 0.990 45 K CA -0.759 55.588 56.287 0.100 0.000 0.880 45 K CB 1.628 34.186 32.500 0.097 0.000 1.488 45 K HN 0.411 nan 8.250 nan 0.000 0.425 46 M N 4.065 123.717 119.600 0.086 0.000 2.393 46 M HA 0.475 4.955 4.480 -0.000 0.000 0.299 46 M C -0.590 175.776 176.300 0.110 0.000 1.103 46 M CA -1.001 54.361 55.300 0.103 0.000 0.910 46 M CB 1.758 34.423 32.600 0.107 0.000 1.659 46 M HN 0.552 nan 8.290 nan 0.000 0.445 47 I N -0.664 119.971 120.570 0.108 0.000 2.569 47 I HA 1.031 5.201 4.170 -0.000 0.000 0.296 47 I C -0.236 175.924 176.117 0.072 0.000 1.028 47 I CA -0.585 60.764 61.300 0.082 0.000 1.082 47 I CB 2.101 40.127 38.000 0.044 0.000 1.264 47 I HN 0.705 nan 8.210 nan 0.000 0.429 48 G N 2.445 111.261 108.800 0.027 0.000 2.454 48 G HA2 0.806 4.765 3.960 -0.000 0.000 0.329 48 G HA3 0.806 4.765 3.960 -0.000 0.000 0.329 48 G C -0.641 174.167 174.900 -0.154 0.000 1.177 48 G CA -0.539 44.467 45.100 -0.157 0.000 0.951 48 G HN 1.098 nan 8.290 nan 0.000 0.485 49 G N -0.789 107.870 108.800 -0.236 0.000 2.815 49 G HA2 0.470 4.430 3.960 -0.000 0.000 0.305 49 G HA3 0.470 4.430 3.960 -0.000 0.000 0.305 49 G C 0.811 175.602 174.900 -0.182 0.000 1.277 49 G CA 0.084 45.091 45.100 -0.155 0.000 0.795 49 G HN 1.063 nan 8.290 nan 0.000 0.528 50 I N -1.555 118.938 120.570 -0.129 0.000 2.394 50 I HA 0.232 4.402 4.170 -0.000 0.000 0.251 50 I C 2.026 178.059 176.117 -0.139 0.000 1.136 50 I CA 2.250 63.479 61.300 -0.118 0.000 1.425 50 I CB -0.272 37.681 38.000 -0.078 0.000 1.079 50 I HN 0.452 nan 8.210 nan 0.000 0.425 51 G N -0.459 108.255 108.800 -0.143 0.000 2.986 51 G HA2 0.583 4.543 3.960 -0.000 0.000 0.213 51 G HA3 0.583 4.543 3.960 -0.000 0.000 0.213 51 G C 0.622 175.405 174.900 -0.194 0.000 1.156 51 G CA 0.392 45.417 45.100 -0.125 0.000 0.763 51 G HN 0.882 nan 8.290 nan 0.000 0.547 52 G N -0.681 107.892 108.800 -0.379 0.000 2.399 52 G HA2 0.392 4.352 3.960 -0.000 0.000 0.256 52 G HA3 0.392 4.352 3.960 -0.000 0.000 0.256 52 G C -1.677 172.616 174.900 -1.011 0.000 1.236 52 G CA -0.931 43.728 45.100 -0.734 0.000 0.914 52 G HN 0.181 nan 8.290 nan 0.000 0.482 53 F N 0.981 120.933 119.950 0.003 0.000 2.495 53 F HA 0.794 5.321 4.527 -0.001 0.000 0.327 53 F C 0.515 176.319 175.800 0.006 0.000 1.103 53 F CA -1.146 56.857 58.000 0.006 0.000 0.949 53 F CB 1.777 40.781 39.000 0.008 0.000 1.142 53 F HN 0.604 nan 8.300 nan 0.000 0.457 54 I N -0.514 120.138 120.570 0.136 0.000 2.740 54 I HA 0.783 4.953 4.170 -0.000 0.000 0.303 54 I C -1.311 174.861 176.117 0.091 0.000 1.044 54 I CA -1.323 60.029 61.300 0.087 0.000 1.064 54 I CB 2.251 40.272 38.000 0.034 0.000 1.249 54 I HN 0.368 nan 8.210 nan 0.000 0.433 55 K N 4.613 125.056 120.400 0.071 0.000 2.172 55 K HA 0.692 5.012 4.320 -0.000 0.000 0.276 55 K C -0.372 176.255 176.600 0.046 0.000 1.013 55 K CA -0.578 55.751 56.287 0.070 0.000 0.913 55 K CB 1.790 34.332 32.500 0.070 0.000 1.055 55 K HN 0.614 nan 8.250 nan 0.000 0.461 56 V N -1.067 118.881 119.914 0.056 0.000 3.156 56 V HA 0.642 4.762 4.120 -0.000 0.000 0.311 56 V C -0.958 175.171 176.094 0.059 0.000 1.208 56 V CA -1.426 60.892 62.300 0.030 0.000 1.063 56 V CB 1.927 33.777 31.823 0.044 0.000 1.098 56 V HN 0.690 nan 8.190 nan 0.000 0.452 57 R N 0.793 121.310 120.500 0.027 0.000 2.480 57 R HA 0.609 4.949 4.340 -0.000 0.000 0.306 57 R C -1.142 175.293 176.300 0.225 0.000 0.958 57 R CA -0.582 55.589 56.100 0.117 0.000 0.861 57 R CB 1.819 31.926 30.300 -0.322 0.000 1.171 57 R HN 0.852 nan 8.270 nan 0.000 0.445 58 Q N 2.451 122.390 119.800 0.232 0.000 2.241 58 Q HA 0.378 4.718 4.340 -0.000 0.000 0.254 58 Q C -1.150 174.937 176.000 0.145 0.000 0.917 58 Q CA -0.551 55.373 55.803 0.201 0.000 0.919 58 Q CB 1.393 30.213 28.738 0.137 0.000 1.237 58 Q HN 0.486 nan 8.270 nan 0.000 0.434 59 Y N 0.805 121.182 120.300 0.128 0.000 2.361 59 Y HA 0.345 4.895 4.550 -0.001 0.000 0.337 59 Y C -0.793 175.150 175.900 0.072 0.000 0.965 59 Y CA -0.916 57.252 58.100 0.114 0.000 1.091 59 Y CB 1.876 40.394 38.460 0.096 0.000 1.182 59 Y HN 0.623 nan 8.280 nan 0.000 0.450 60 D N 1.902 122.417 120.400 0.192 0.000 2.299 60 D HA 0.312 4.952 4.640 -0.000 0.000 0.243 60 D C -0.392 175.976 176.300 0.113 0.000 0.982 60 D CA -0.334 53.738 54.000 0.119 0.000 0.924 60 D CB 1.132 41.977 40.800 0.074 0.000 1.238 60 D HN 0.452 nan 8.370 nan 0.000 0.484 61 Q N -0.311 119.537 119.800 0.080 0.000 2.494 61 Q HA -0.161 4.178 4.340 -0.000 0.000 0.272 61 Q C -0.562 175.479 176.000 0.069 0.000 1.145 61 Q CA 0.549 56.391 55.803 0.065 0.000 0.943 61 Q CB -1.093 27.681 28.738 0.061 0.000 1.338 61 Q HN 0.385 nan 8.270 nan 0.000 0.492 62 I N 1.222 121.835 120.570 0.073 0.000 2.395 62 I HA 0.211 4.381 4.170 -0.000 0.000 0.289 62 I C 0.657 176.793 176.117 0.032 0.000 1.023 62 I CA -0.929 60.403 61.300 0.053 0.000 1.350 62 I CB 0.754 38.781 38.000 0.044 0.000 1.409 62 I HN 0.172 nan 8.210 nan 0.000 0.507 63 L N 8.536 129.772 121.223 0.022 0.000 2.326 63 L HA 0.554 4.894 4.340 -0.000 0.000 0.278 63 L C -0.524 176.351 176.870 0.008 0.000 1.092 63 L CA 0.462 55.312 54.840 0.017 0.000 0.810 63 L CB 0.359 42.428 42.059 0.016 0.000 1.153 63 L HN 0.409 nan 8.230 nan 0.000 0.439 64 I N 3.993 124.570 120.570 0.012 0.000 2.802 64 I HA 0.355 4.525 4.170 -0.000 0.000 0.298 64 I C -0.876 175.253 176.117 0.020 0.000 1.176 64 I CA -0.675 60.629 61.300 0.007 0.000 1.025 64 I CB 2.283 40.284 38.000 0.002 0.000 1.243 64 I HN 0.537 nan 8.210 nan 0.000 0.424 65 E N 6.072 126.282 120.200 0.017 0.000 2.149 65 E HA 0.452 4.802 4.350 -0.000 0.000 0.255 65 E C -1.062 175.550 176.600 0.020 0.000 0.888 65 E CA -0.462 55.957 56.400 0.032 0.000 0.742 65 E CB 2.086 31.804 29.700 0.031 0.000 1.164 65 E HN 0.397 nan 8.360 nan 0.000 0.422 66 I N 1.867 122.452 120.570 0.024 0.000 2.297 66 I HA 0.078 4.247 4.170 -0.000 0.000 0.291 66 I C 0.556 176.630 176.117 -0.071 0.000 1.033 66 I CA -0.495 60.791 61.300 -0.023 0.000 1.253 66 I CB 1.013 38.995 38.000 -0.029 0.000 1.396 66 I HN 0.656 nan 8.210 nan 0.000 0.476 67 C N 6.374 125.635 119.300 -0.066 0.000 3.727 67 C HA -0.186 4.274 4.460 -0.000 0.000 0.293 67 C C 1.739 176.724 174.990 -0.008 0.000 1.339 67 C CA 0.729 59.696 59.018 -0.085 0.000 2.150 67 C CB -2.332 25.299 27.740 -0.181 0.000 1.383 67 C HN 1.304 nan 8.230 nan 0.000 0.614 68 G N 0.584 109.429 108.800 0.075 0.000 2.302 68 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.263 68 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.263 68 G C -0.162 174.903 174.900 0.276 0.000 0.995 68 G CA 0.905 46.100 45.100 0.158 0.000 0.622 68 G HN 1.075 nan 8.290 nan 0.000 0.538 69 H N 1.365 120.436 119.070 0.002 0.000 2.668 69 H HA 0.579 5.135 4.556 -0.000 0.000 0.303 69 H C 0.670 176.000 175.328 0.002 0.000 1.074 69 H CA -0.289 55.761 56.048 0.003 0.000 1.406 69 H CB 0.775 30.539 29.762 0.004 0.000 1.442 69 H HN 0.386 nan 8.280 nan 0.000 0.482 70 K N 1.674 122.138 120.400 0.106 0.000 2.144 70 K HA 0.756 5.076 4.320 -0.000 0.000 0.270 70 K C -0.359 176.274 176.600 0.056 0.000 1.005 70 K CA -0.654 55.668 56.287 0.059 0.000 0.932 70 K CB 1.429 33.948 32.500 0.031 0.000 1.021 70 K HN 0.715 nan 8.250 nan 0.000 0.462 71 A N 2.300 125.146 122.820 0.043 0.000 2.608 71 A HA 0.629 4.949 4.320 -0.000 0.000 0.292 71 A C -1.490 176.111 177.584 0.030 0.000 1.066 71 A CA -0.790 51.269 52.037 0.038 0.000 0.676 71 A CB 1.077 20.103 19.000 0.044 0.000 1.277 71 A HN 0.598 nan 8.150 nan 0.000 0.413 72 I N 0.571 121.158 120.570 0.029 0.000 2.545 72 I HA 0.763 4.933 4.170 -0.000 0.000 0.292 72 I C 0.521 176.658 176.117 0.032 0.000 1.040 72 I CA -0.346 60.972 61.300 0.030 0.000 1.068 72 I CB 2.243 40.260 38.000 0.028 0.000 1.251 72 I HN 1.155 nan 8.210 nan 0.000 0.424 73 G N 3.012 111.835 108.800 0.038 0.000 2.341 73 G HA2 0.263 4.223 3.960 -0.000 0.000 0.299 73 G HA3 0.263 4.223 3.960 -0.000 0.000 0.299 73 G C -1.351 173.582 174.900 0.055 0.000 1.274 73 G CA -0.539 44.586 45.100 0.042 0.000 0.853 73 G HN 0.382 nan 8.290 nan 0.000 0.493 74 T N 0.442 115.030 114.554 0.057 0.000 2.832 74 T HA 0.530 4.880 4.350 -0.000 0.000 0.296 74 T C -0.192 174.548 174.700 0.066 0.000 0.968 74 T CA -0.054 62.090 62.100 0.074 0.000 1.107 74 T CB 1.288 70.197 68.868 0.068 0.000 0.916 74 T HN 0.734 nan 8.240 nan 0.000 0.517 75 V N 4.940 124.907 119.914 0.088 0.000 2.525 75 V HA 0.424 4.544 4.120 -0.000 0.000 0.299 75 V C -0.350 175.810 176.094 0.111 0.000 1.034 75 V CA -0.901 61.439 62.300 0.066 0.000 0.863 75 V CB 1.637 33.472 31.823 0.020 0.000 0.999 75 V HN 0.741 nan 8.190 nan 0.000 0.423 76 L N 5.023 126.290 121.223 0.073 0.000 2.282 76 L HA 0.689 5.029 4.340 -0.000 0.000 0.288 76 L C -0.593 176.301 176.870 0.040 0.000 1.033 76 L CA -0.759 54.133 54.840 0.086 0.000 0.807 76 L CB 1.892 43.990 42.059 0.065 0.000 1.209 76 L HN 0.387 nan 8.230 nan 0.000 0.423 77 V N 2.090 122.033 119.914 0.048 0.000 2.513 77 V HA 0.956 5.076 4.120 -0.000 0.000 0.299 77 V C 0.415 176.481 176.094 -0.047 0.000 1.035 77 V CA -0.283 61.999 62.300 -0.031 0.000 0.889 77 V CB 1.330 33.103 31.823 -0.083 0.000 0.988 77 V HN 0.998 nan 8.190 nan 0.000 0.440 78 G N 4.288 113.056 108.800 -0.053 0.000 2.341 78 G HA2 0.457 4.417 3.960 -0.000 0.000 0.299 78 G HA3 0.457 4.417 3.960 -0.000 0.000 0.299 78 G C -3.222 171.654 174.900 -0.040 0.000 1.274 78 G CA -0.521 44.550 45.100 -0.049 0.000 0.853 78 G HN 0.455 nan 8.290 nan 0.000 0.493 79 P HA 0.249 nan 4.420 nan 0.000 0.231 79 P C -0.234 177.053 177.300 -0.021 0.000 1.811 79 P CA 0.328 63.413 63.100 -0.024 0.000 1.051 79 P CB 0.374 32.064 31.700 -0.016 0.000 1.951 80 T N 2.268 116.807 114.554 -0.025 0.000 2.895 80 T HA 0.460 4.810 4.350 -0.000 0.000 0.283 80 T C -1.519 173.166 174.700 -0.025 0.000 1.014 80 T CA -2.249 59.836 62.100 -0.025 0.000 1.037 80 T CB 1.160 70.013 68.868 -0.025 0.000 1.006 80 T HN -0.028 nan 8.240 nan 0.000 0.468 81 P HA 0.108 nan 4.420 nan 0.000 0.223 81 P C 0.045 177.331 177.300 -0.023 0.000 1.151 81 P CA 0.536 63.622 63.100 -0.023 0.000 0.787 81 P CB -0.134 31.552 31.700 -0.023 0.000 0.788 82 V N -4.392 115.507 119.914 -0.025 0.000 3.114 82 V HA 0.518 4.638 4.120 -0.000 0.000 0.308 82 V C -0.767 175.311 176.094 -0.026 0.000 1.168 82 V CA -1.389 60.896 62.300 -0.025 0.000 1.015 82 V CB 1.825 33.634 31.823 -0.024 0.000 1.050 82 V HN -0.253 nan 8.190 nan 0.000 0.433 83 N N 1.952 120.636 118.700 -0.027 0.000 2.430 83 N HA 0.551 5.291 4.740 -0.000 0.000 0.265 83 N C -0.859 174.636 175.510 -0.025 0.000 1.100 83 N CA 0.129 53.163 53.050 -0.028 0.000 0.961 83 N CB 1.312 39.781 38.487 -0.030 0.000 1.075 83 N HN 0.694 nan 8.380 nan 0.000 0.478 84 I N 3.199 123.756 120.570 -0.023 0.000 2.378 84 I HA 0.305 4.475 4.170 -0.000 0.000 0.291 84 I C -0.124 175.983 176.117 -0.017 0.000 0.992 84 I CA -0.735 60.553 61.300 -0.020 0.000 1.154 84 I CB 1.619 39.607 38.000 -0.019 0.000 1.315 84 I HN 0.164 nan 8.210 nan 0.000 0.448 85 I N 5.613 126.172 120.570 -0.017 0.000 2.307 85 I HA 0.375 4.545 4.170 -0.000 0.000 0.289 85 I C 0.776 176.887 176.117 -0.010 0.000 1.021 85 I CA -0.003 61.289 61.300 -0.013 0.000 1.224 85 I CB 0.558 38.549 38.000 -0.016 0.000 1.376 85 I HN 0.608 nan 8.210 nan 0.000 0.470 86 G N 5.439 114.237 108.800 -0.004 0.000 2.557 86 G HA2 0.384 4.344 3.960 -0.000 0.000 0.302 86 G HA3 0.384 4.344 3.960 -0.000 0.000 0.302 86 G C 0.891 175.794 174.900 0.004 0.000 1.311 86 G CA -0.533 44.566 45.100 -0.001 0.000 1.030 86 G HN 0.554 nan 8.290 nan 0.000 0.509 87 R N 0.049 120.552 120.500 0.006 0.000 2.139 87 R HA -0.171 4.169 4.340 -0.000 0.000 0.243 87 R C 2.476 178.784 176.300 0.014 0.000 1.145 87 R CA 1.694 57.800 56.100 0.010 0.000 0.976 87 R CB -0.173 30.133 30.300 0.010 0.000 0.866 87 R HN 0.718 nan 8.270 nan 0.000 0.449 88 N N 1.153 119.863 118.700 0.016 0.000 2.205 88 N HA -0.192 4.548 4.740 -0.000 0.000 0.186 88 N C 1.625 177.147 175.510 0.021 0.000 1.015 88 N CA 1.530 54.592 53.050 0.020 0.000 0.862 88 N CB -0.358 38.143 38.487 0.024 0.000 0.986 88 N HN 0.288 nan 8.380 nan 0.000 0.429 89 L N 0.006 121.240 121.223 0.018 0.000 2.145 89 L HA 0.134 4.474 4.340 -0.000 0.000 0.201 89 L C 2.592 179.473 176.870 0.019 0.000 1.075 89 L CA 0.238 55.089 54.840 0.019 0.000 0.773 89 L CB -0.471 41.597 42.059 0.015 0.000 0.936 89 L HN -0.011 nan 8.230 nan 0.000 0.451 90 L N 0.291 121.522 121.223 0.014 0.000 2.089 90 L HA -0.246 4.094 4.340 -0.000 0.000 0.213 90 L C 2.840 179.723 176.870 0.022 0.000 1.079 90 L CA 2.017 56.865 54.840 0.013 0.000 0.758 90 L CB -1.212 40.851 42.059 0.007 0.000 0.891 90 L HN 0.501 nan 8.230 nan 0.000 0.433 91 T N -3.473 111.094 114.554 0.022 0.000 2.777 91 T HA -0.222 4.128 4.350 -0.000 0.000 0.266 91 T C 1.787 176.506 174.700 0.031 0.000 1.040 91 T CA 1.029 63.144 62.100 0.024 0.000 1.141 91 T CB -0.388 68.492 68.868 0.021 0.000 0.868 91 T HN 0.373 nan 8.240 nan 0.000 0.444 92 Q N 1.083 120.903 119.800 0.032 0.000 2.135 92 Q HA -0.025 4.314 4.340 -0.000 0.000 0.204 92 Q C 2.334 178.367 176.000 0.056 0.000 0.981 92 Q CA 1.628 57.454 55.803 0.038 0.000 0.856 92 Q CB -0.554 28.206 28.738 0.037 0.000 0.902 92 Q HN 0.859 nan 8.270 nan 0.000 0.425 93 I N -3.201 117.413 120.570 0.073 0.000 3.810 93 I HA 0.321 4.491 4.170 -0.000 0.000 0.322 93 I C 0.692 176.882 176.117 0.123 0.000 1.288 93 I CA 0.445 61.825 61.300 0.132 0.000 1.143 93 I CB -0.234 37.853 38.000 0.144 0.000 1.012 93 I HN 0.164 nan 8.210 nan 0.000 0.423 94 G N 1.703 110.545 108.800 0.071 0.000 2.249 94 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.273 94 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.273 94 G C 0.271 175.200 174.900 0.048 0.000 1.036 94 G CA 0.235 45.368 45.100 0.054 0.000 0.824 94 G HN 0.647 nan 8.290 nan 0.000 0.504 95 C N 1.964 121.287 119.300 0.038 0.000 2.576 95 C HA 0.775 5.235 4.460 -0.000 0.000 0.401 95 C C 1.196 176.200 174.990 0.023 0.000 1.314 95 C CA 0.646 59.679 59.018 0.025 0.000 1.855 95 C CB -0.659 27.088 27.740 0.011 0.000 2.537 95 C HN 1.061 nan 8.230 nan 0.000 0.578 96 T N 4.591 119.159 114.554 0.024 0.000 2.887 96 T HA 0.642 4.992 4.350 -0.000 0.000 0.292 96 T C -0.962 173.760 174.700 0.036 0.000 1.087 96 T CA -0.907 61.210 62.100 0.028 0.000 1.009 96 T CB 1.319 70.201 68.868 0.025 0.000 1.203 96 T HN 0.483 nan 8.240 nan 0.000 0.518 97 L N 2.160 123.414 121.223 0.053 0.000 2.295 97 L HA 0.578 4.918 4.340 -0.000 0.000 0.285 97 L C -0.541 176.399 176.870 0.117 0.000 1.035 97 L CA -0.532 54.361 54.840 0.087 0.000 0.806 97 L CB 0.875 42.994 42.059 0.099 0.000 1.214 97 L HN 0.795 nan 8.230 nan 0.000 0.426 98 N N 5.130 123.914 118.700 0.139 0.000 2.225 98 N HA 0.716 5.456 4.740 -0.000 0.000 0.298 98 N C -1.282 174.379 175.510 0.251 0.000 1.076 98 N CA -0.348 52.770 53.050 0.113 0.000 0.792 98 N CB 2.720 41.235 38.487 0.046 0.000 1.498 98 N HN 0.476 nan 8.380 nan 0.000 0.474 99 F N 0.000 119.946 119.950 -0.007 0.000 2.286 99 F HA 0.000 4.527 4.527 0.001 0.000 0.279 99 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 99 F CB 0.000 38.989 39.000 -0.019 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574