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 3el0_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPI VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIVGI DATA SEQUENCE GGFVKVRQYD QIPIEICGHK AIGTVLVGPT PANIIGRNLL 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 0.000 177.310 177.300 0.017 0.000 1.155 1 P CA 0.000 63.119 63.100 0.032 0.000 0.800 1 P CB 0.000 31.720 31.700 0.034 0.000 0.726 2 Q N 1.120 120.933 119.800 0.022 0.000 2.257 2 Q HA 0.640 4.989 4.340 0.015 0.000 0.255 2 Q C -0.910 175.102 176.000 0.020 0.000 0.920 2 Q CA -0.530 55.285 55.803 0.019 0.000 0.927 2 Q CB 0.837 29.591 28.738 0.028 0.000 1.229 2 Q HN 0.376 nan 8.270 nan 0.000 0.433 3 I N 4.182 124.756 120.570 0.007 0.000 2.382 3 I HA 0.241 4.420 4.170 0.015 0.000 0.286 3 I C 0.423 176.532 176.117 -0.013 0.000 1.002 3 I CA -0.730 60.573 61.300 0.005 0.000 1.135 3 I CB 1.659 39.655 38.000 -0.006 0.000 1.288 3 I HN 0.713 nan 8.210 nan 0.000 0.448 4 T N 3.654 118.212 114.554 0.007 0.000 2.788 4 T HA 0.456 4.815 4.350 0.015 0.000 0.287 4 T C 0.444 175.062 174.700 -0.137 0.000 1.007 4 T CA -0.505 61.556 62.100 -0.066 0.000 1.005 4 T CB 1.339 70.252 68.868 0.076 0.000 1.012 4 T HN 0.490 nan 8.240 nan 0.000 0.530 5 L N -0.305 120.700 121.223 -0.363 0.000 3.168 5 L HA 0.336 4.685 4.340 0.015 0.000 0.277 5 L C 1.046 177.739 176.870 -0.295 0.000 1.245 5 L CA -0.578 54.085 54.840 -0.294 0.000 1.035 5 L CB -0.154 41.727 42.059 -0.297 0.000 1.399 5 L HN 0.771 nan 8.230 nan 0.000 0.580 6 W N 1.695 122.989 121.300 -0.010 0.000 2.402 6 W HA -0.075 4.594 4.660 0.016 0.000 0.286 6 W C 1.338 177.852 176.519 -0.009 0.000 1.221 6 W CA 0.338 57.677 57.345 -0.009 0.000 1.257 6 W CB 0.119 29.575 29.460 -0.006 0.000 1.120 6 W HN 0.103 nan 8.180 nan 0.000 0.551 7 K N -0.044 120.466 120.400 0.183 0.000 2.395 7 K HA 0.539 4.868 4.320 0.015 0.000 0.245 7 K C -0.320 176.303 176.600 0.040 0.000 1.017 7 K CA -1.077 55.269 56.287 0.097 0.000 0.852 7 K CB 0.923 33.480 32.500 0.094 0.000 1.311 7 K HN -0.265 nan 8.250 nan 0.000 0.452 8 R N 1.392 121.906 120.500 0.025 0.000 2.537 8 R HA 0.028 4.377 4.340 0.015 0.000 0.281 8 R C -1.881 174.422 176.300 0.005 0.000 0.988 8 R CA -0.953 55.150 56.100 0.005 0.000 1.077 8 R CB -0.145 30.158 30.300 0.005 0.000 0.932 8 R HN 0.454 nan 8.270 nan 0.000 0.409 9 P HA 0.070 nan 4.420 nan 0.000 0.237 9 P C -0.564 176.734 177.300 -0.004 0.000 1.788 9 P CA 0.322 63.417 63.100 -0.008 0.000 1.061 9 P CB -0.029 31.657 31.700 -0.024 0.000 1.967 10 I N 2.831 123.404 120.570 0.004 0.000 2.353 10 I HA 0.317 4.496 4.170 0.015 0.000 0.293 10 I C 0.758 176.879 176.117 0.008 0.000 0.992 10 I CA -0.820 60.482 61.300 0.005 0.000 1.268 10 I CB 1.863 39.867 38.000 0.007 0.000 1.387 10 I HN 0.073 nan 8.210 nan 0.000 0.478 11 V N 1.471 121.389 119.914 0.006 0.000 3.130 11 V HA 0.566 4.695 4.120 0.015 0.000 0.310 11 V C -0.198 175.902 176.094 0.011 0.000 1.158 11 V CA -0.607 61.699 62.300 0.010 0.000 1.029 11 V CB 1.776 33.604 31.823 0.008 0.000 1.057 11 V HN 0.612 nan 8.190 nan 0.000 0.436 12 T N 4.085 118.647 114.554 0.014 0.000 2.832 12 T HA 0.622 4.981 4.350 0.015 0.000 0.296 12 T C -0.022 174.686 174.700 0.015 0.000 0.968 12 T CA 0.233 62.341 62.100 0.013 0.000 1.107 12 T CB 0.110 68.987 68.868 0.014 0.000 0.916 12 T HN 0.894 nan 8.240 nan 0.000 0.517 13 I N 0.948 121.524 120.570 0.010 0.000 2.603 13 I HA 0.761 4.940 4.170 0.015 0.000 0.300 13 I C -0.278 175.843 176.117 0.007 0.000 1.017 13 I CA -1.333 59.973 61.300 0.010 0.000 1.098 13 I CB 1.920 39.924 38.000 0.007 0.000 1.279 13 I HN 0.393 nan 8.210 nan 0.000 0.437 14 R N 4.728 125.232 120.500 0.007 0.000 2.494 14 R HA 0.776 5.125 4.340 0.015 0.000 0.305 14 R C -1.737 174.560 176.300 -0.004 0.000 0.959 14 R CA -0.655 55.445 56.100 0.001 0.000 0.864 14 R CB 1.991 32.293 30.300 0.002 0.000 1.159 14 R HN 0.750 nan 8.270 nan 0.000 0.446 15 I N 3.508 124.071 120.570 -0.012 0.000 2.500 15 I HA 0.535 4.714 4.170 0.015 0.000 0.286 15 I C 0.333 176.435 176.117 -0.026 0.000 1.063 15 I CA 0.412 61.700 61.300 -0.021 0.000 1.062 15 I CB 0.698 38.681 38.000 -0.030 0.000 1.223 15 I HN 1.008 nan 8.210 nan 0.000 0.435 16 G N 4.627 113.412 108.800 -0.025 0.000 2.366 16 G HA2 0.096 4.065 3.960 0.015 0.000 0.299 16 G HA3 0.096 4.065 3.960 0.015 0.000 0.299 16 G C 1.647 176.534 174.900 -0.022 0.000 1.020 16 G CA 0.906 45.990 45.100 -0.026 0.000 1.026 16 G HN 2.853 nan 8.290 nan 0.000 0.512 17 G N -2.033 106.758 108.800 -0.016 0.000 2.199 17 G HA2 -0.258 3.711 3.960 0.015 0.000 0.254 17 G HA3 -0.258 3.711 3.960 0.015 0.000 0.254 17 G C 0.312 175.205 174.900 -0.012 0.000 0.982 17 G CA 0.868 45.961 45.100 -0.013 0.000 0.632 17 G HN 1.042 nan 8.290 nan 0.000 0.529 18 Q N -0.226 119.565 119.800 -0.015 0.000 2.241 18 Q HA 0.686 5.035 4.340 0.015 0.000 0.254 18 Q C -0.002 175.993 176.000 -0.009 0.000 0.917 18 Q CA 0.291 56.087 55.803 -0.013 0.000 0.919 18 Q CB 1.708 30.435 28.738 -0.018 0.000 1.237 18 Q HN 1.049 nan 8.270 nan 0.000 0.434 19 L N 2.134 123.354 121.223 -0.005 0.000 2.353 19 L HA 0.546 4.895 4.340 0.015 0.000 0.270 19 L C -0.373 176.497 176.870 -0.001 0.000 1.003 19 L CA -0.669 54.170 54.840 -0.002 0.000 0.862 19 L CB 0.729 42.788 42.059 -0.000 0.000 1.221 19 L HN 0.564 nan 8.230 nan 0.000 0.430 20 K N 1.008 121.408 120.400 -0.000 0.000 2.316 20 K HA 0.873 5.202 4.320 0.015 0.000 0.234 20 K C -0.964 175.638 176.600 0.003 0.000 1.054 20 K CA -0.868 55.419 56.287 0.001 0.000 0.879 20 K CB 2.446 34.946 32.500 -0.001 0.000 1.252 20 K HN 0.788 nan 8.250 nan 0.000 0.471 21 E N 0.090 120.292 120.200 0.004 0.000 2.227 21 E HA 0.620 4.979 4.350 0.015 0.000 0.268 21 E C -1.334 175.268 176.600 0.003 0.000 0.907 21 E CA -0.857 55.546 56.400 0.005 0.000 0.786 21 E CB 2.204 31.907 29.700 0.005 0.000 1.191 21 E HN 0.612 nan 8.360 nan 0.000 0.411 22 A N 2.591 125.412 122.820 0.003 0.000 2.589 22 A HA 0.465 4.793 4.320 0.015 0.000 0.296 22 A C -1.310 176.273 177.584 -0.002 0.000 1.062 22 A CA -0.691 51.346 52.037 0.001 0.000 0.686 22 A CB 0.953 19.953 19.000 0.001 0.000 1.282 22 A HN 0.537 nan 8.150 nan 0.000 0.404 23 L N 1.877 123.098 121.223 -0.005 0.000 2.331 23 L HA 0.285 4.634 4.340 0.015 0.000 0.278 23 L C -0.379 176.484 176.870 -0.013 0.000 1.106 23 L CA -0.339 54.495 54.840 -0.009 0.000 0.824 23 L CB 0.832 42.884 42.059 -0.012 0.000 1.142 23 L HN 0.610 nan 8.230 nan 0.000 0.443 24 L N 4.107 125.320 121.223 -0.017 0.000 2.407 24 L HA 0.146 4.495 4.340 0.015 0.000 0.282 24 L C -0.286 176.568 176.870 -0.026 0.000 1.110 24 L CA 0.131 54.957 54.840 -0.023 0.000 0.863 24 L CB 0.055 42.097 42.059 -0.028 0.000 1.207 24 L HN 0.517 nan 8.230 nan 0.000 0.454 25 D N 1.819 122.205 120.400 -0.024 0.000 2.454 25 D HA 0.114 4.763 4.640 0.015 0.000 0.247 25 D C 1.170 177.455 176.300 -0.025 0.000 1.129 25 D CA -0.398 53.587 54.000 -0.026 0.000 0.877 25 D CB 1.521 42.307 40.800 -0.023 0.000 1.082 25 D HN 0.542 nan 8.370 nan 0.000 0.537 26 T N -0.179 114.358 114.554 -0.028 0.000 3.007 26 T HA 0.015 4.374 4.350 0.015 0.000 0.270 26 T C 1.744 176.430 174.700 -0.024 0.000 1.107 26 T CA 0.747 62.833 62.100 -0.023 0.000 1.118 26 T CB 0.043 68.897 68.868 -0.023 0.000 0.889 26 T HN 0.306 nan 8.240 nan 0.000 0.506 27 G N 0.796 109.578 108.800 -0.029 0.000 2.813 27 G HA2 0.458 4.427 3.960 0.015 0.000 0.209 27 G HA3 0.458 4.427 3.960 0.015 0.000 0.209 27 G C 0.504 175.387 174.900 -0.029 0.000 1.150 27 G CA 0.068 45.149 45.100 -0.031 0.000 0.785 27 G HN 0.823 nan 8.290 nan 0.000 0.535 28 A N 0.493 123.298 122.820 -0.025 0.000 2.260 28 A HA 0.527 4.856 4.320 0.015 0.000 0.314 28 A C 0.679 178.254 177.584 -0.015 0.000 1.257 28 A CA -0.452 51.572 52.037 -0.022 0.000 0.871 28 A CB 0.817 19.805 19.000 -0.019 0.000 1.166 28 A HN 0.033 nan 8.150 nan 0.000 0.522 29 D N 0.930 121.321 120.400 -0.014 0.000 2.117 29 D HA -0.052 4.597 4.640 0.015 0.000 0.197 29 D C 0.131 176.431 176.300 -0.001 0.000 0.987 29 D CA 1.695 55.691 54.000 -0.007 0.000 0.829 29 D CB 0.284 41.081 40.800 -0.005 0.000 0.961 29 D HN 0.642 nan 8.370 nan 0.000 0.460 30 D N -1.200 119.201 120.400 0.000 0.000 2.523 30 D HA 0.233 4.882 4.640 0.015 0.000 0.236 30 D C -0.659 175.647 176.300 0.009 0.000 1.094 30 D CA -0.360 53.645 54.000 0.008 0.000 0.942 30 D CB 2.181 42.990 40.800 0.015 0.000 1.447 30 D HN -0.235 nan 8.370 nan 0.000 0.479 31 T N 0.704 115.267 114.554 0.016 0.000 2.780 31 T HA 0.408 4.767 4.350 0.015 0.000 0.294 31 T C -0.133 174.582 174.700 0.025 0.000 0.949 31 T CA -0.375 61.735 62.100 0.016 0.000 1.074 31 T CB 0.853 69.731 68.868 0.018 0.000 0.910 31 T HN 0.034 nan 8.240 nan 0.000 0.501 32 V N 5.605 125.531 119.914 0.020 0.000 2.443 32 V HA 0.481 4.610 4.120 0.015 0.000 0.293 32 V C -0.343 175.764 176.094 0.023 0.000 1.021 32 V CA -0.829 61.487 62.300 0.026 0.000 0.848 32 V CB 1.365 33.199 31.823 0.019 0.000 0.998 32 V HN 0.726 nan 8.190 nan 0.000 0.424 33 L N 2.823 124.065 121.223 0.031 0.000 2.330 33 L HA 0.620 4.969 4.340 0.015 0.000 0.271 33 L C 0.363 177.249 176.870 0.027 0.000 1.013 33 L CA -0.612 54.241 54.840 0.022 0.000 0.816 33 L CB 2.219 44.286 42.059 0.014 0.000 1.287 33 L HN 0.585 nan 8.230 nan 0.000 0.435 34 E N 1.464 121.675 120.200 0.018 0.000 2.374 34 E HA 0.057 4.416 4.350 0.015 0.000 0.260 34 E C -0.514 176.098 176.600 0.018 0.000 1.101 34 E CA -0.461 55.950 56.400 0.019 0.000 0.907 34 E CB 0.824 30.531 29.700 0.013 0.000 1.014 34 E HN 0.611 nan 8.360 nan 0.000 0.427 35 E N 2.506 122.720 120.200 0.022 0.000 3.556 35 E HA -0.194 4.165 4.350 0.015 0.000 0.291 35 E C -0.278 176.328 176.600 0.011 0.000 0.761 35 E CA 0.658 57.072 56.400 0.023 0.000 1.045 35 E CB -0.803 28.909 29.700 0.019 0.000 0.825 35 E HN 0.339 nan 8.360 nan 0.000 0.541 36 M N 0.927 120.532 119.600 0.008 0.000 2.426 36 M HA 0.367 4.856 4.480 0.015 0.000 0.289 36 M C -1.457 174.817 176.300 -0.044 0.000 1.168 36 M CA -1.049 54.239 55.300 -0.020 0.000 0.933 36 M CB 1.827 34.404 32.600 -0.040 0.000 1.750 36 M HN 0.117 nan 8.290 nan 0.000 0.494 37 N N 2.865 121.537 118.700 -0.047 0.000 2.411 37 N HA 0.539 5.288 4.740 0.015 0.000 0.259 37 N C -1.574 173.836 175.510 -0.167 0.000 1.103 37 N CA 0.029 53.045 53.050 -0.057 0.000 0.954 37 N CB 0.496 38.974 38.487 -0.015 0.000 1.085 37 N HN 0.707 nan 8.380 nan 0.000 0.485 38 L N 4.209 125.205 121.223 -0.379 0.000 2.334 38 L HA 0.608 4.957 4.340 0.015 0.000 0.270 38 L C -1.715 174.965 176.870 -0.317 0.000 1.018 38 L CA -1.778 52.744 54.840 -0.529 0.000 0.811 38 L CB 1.607 43.013 42.059 -1.089 0.000 1.271 38 L HN 0.385 nan 8.230 nan 0.000 0.443 39 P HA 0.392 nan 4.420 nan 0.000 0.276 39 P C -0.047 177.305 177.300 0.087 0.000 1.252 39 P CA 0.145 63.233 63.100 -0.020 0.000 0.802 39 P CB 1.188 32.876 31.700 -0.021 0.000 1.035 40 G N -1.376 107.495 108.800 0.118 0.000 2.698 40 G HA2 0.203 4.172 3.960 0.015 0.000 0.225 40 G HA3 0.203 4.172 3.960 0.015 0.000 0.225 40 G C -0.346 174.657 174.900 0.172 0.000 1.345 40 G CA -0.205 44.976 45.100 0.135 0.000 0.871 40 G HN 0.713 nan 8.290 nan 0.000 0.540 41 K N -1.681 118.781 120.400 0.105 0.000 2.368 41 K HA 0.578 4.907 4.320 0.015 0.000 0.282 41 K C 0.610 177.176 176.600 -0.057 0.000 1.035 41 K CA 1.294 57.600 56.287 0.031 0.000 0.973 41 K CB -0.090 32.416 32.500 0.010 0.000 0.957 41 K HN 2.187 nan 8.250 nan 0.000 0.474 42 W N -0.410 120.777 121.300 -0.188 0.000 2.509 42 W HA 0.712 5.381 4.660 0.015 0.000 0.351 42 W C 0.334 176.713 176.519 -0.234 0.000 1.107 42 W CA -0.615 56.469 57.345 -0.435 0.000 1.264 42 W CB 0.285 29.390 29.460 -0.592 0.000 1.312 42 W HN 1.250 nan 8.180 nan 0.000 0.608 43 K N 3.148 123.412 120.400 -0.228 0.000 2.541 43 K HA 0.719 5.048 4.320 0.015 0.000 0.250 43 K C -2.746 173.785 176.600 -0.114 0.000 0.950 43 K CA -1.603 54.607 56.287 -0.128 0.000 0.805 43 K CB 1.048 33.498 32.500 -0.084 0.000 1.166 43 K HN 0.555 nan 8.250 nan 0.000 0.430 44 P HA 0.170 nan 4.420 nan 0.000 0.265 44 P C -0.718 176.560 177.300 -0.036 0.000 1.187 44 P CA 0.046 63.113 63.100 -0.055 0.000 0.766 44 P CB 0.509 32.184 31.700 -0.042 0.000 0.820 45 K N 2.087 122.477 120.400 -0.017 0.000 2.562 45 K HA 0.494 4.823 4.320 0.015 0.000 0.267 45 K C -1.420 175.203 176.600 0.038 0.000 0.938 45 K CA -0.672 55.619 56.287 0.007 0.000 0.840 45 K CB 1.299 33.805 32.500 0.009 0.000 1.390 45 K HN 0.309 nan 8.250 nan 0.000 0.428 46 M N 5.262 124.904 119.600 0.069 0.000 2.243 46 M HA 0.456 4.945 4.480 0.015 0.000 0.324 46 M C -0.359 176.127 176.300 0.309 0.000 1.031 46 M CA -0.727 54.670 55.300 0.162 0.000 0.949 46 M CB 0.931 33.564 32.600 0.055 0.000 1.615 46 M HN 0.571 nan 8.290 nan 0.000 0.430 47 I N 0.561 121.313 120.570 0.304 0.000 2.608 47 I HA 0.692 4.871 4.170 0.015 0.000 0.295 47 I C -0.568 175.466 176.117 -0.139 0.000 1.049 47 I CA -1.186 60.194 61.300 0.134 0.000 1.063 47 I CB 2.112 40.139 38.000 0.044 0.000 1.248 47 I HN 0.376 nan 8.210 nan 0.000 0.424 48 V N 4.970 124.636 119.914 -0.414 0.000 2.583 48 V HA 0.839 4.968 4.120 0.015 0.000 0.287 48 V C 0.419 176.290 176.094 -0.372 0.000 1.051 48 V CA 0.660 62.488 62.300 -0.786 0.000 1.010 48 V CB 0.903 32.275 31.823 -0.752 0.000 0.988 48 V HN 1.078 nan 8.190 nan 0.000 0.478 49 G N 4.930 113.527 108.800 -0.337 0.000 2.798 49 G HA2 0.534 4.503 3.960 0.015 0.000 0.286 49 G HA3 0.534 4.503 3.960 0.015 0.000 0.286 49 G C -0.750 174.053 174.900 -0.161 0.000 1.389 49 G CA -1.163 43.826 45.100 -0.184 0.000 0.894 49 G HN 0.788 nan 8.290 nan 0.000 0.488 50 I N 1.506 122.015 120.570 -0.100 0.000 2.664 50 I HA 0.243 4.422 4.170 0.015 0.000 0.284 50 I C 1.492 177.575 176.117 -0.056 0.000 1.154 50 I CA 1.906 63.163 61.300 -0.072 0.000 1.402 50 I CB 0.409 38.379 38.000 -0.050 0.000 1.395 50 I HN 1.035 nan 8.210 nan 0.000 0.545 51 G N 3.894 112.666 108.800 -0.046 0.000 2.176 51 G HA2 -0.047 3.922 3.960 0.015 0.000 0.232 51 G HA3 -0.047 3.922 3.960 0.015 0.000 0.232 51 G C 0.293 175.195 174.900 0.003 0.000 0.986 51 G CA -0.286 44.804 45.100 -0.016 0.000 0.643 51 G HN 1.316 nan 8.290 nan 0.000 0.522 52 G N -1.594 107.193 108.800 -0.022 0.000 2.341 52 G HA2 0.534 4.503 3.960 0.015 0.000 0.293 52 G HA3 0.534 4.503 3.960 0.015 0.000 0.293 52 G C -1.242 173.648 174.900 -0.016 0.000 1.298 52 G CA -0.413 44.720 45.100 0.054 0.000 0.868 52 G HN 0.765 nan 8.290 nan 0.000 0.540 53 F N -0.049 119.900 119.950 -0.002 0.000 2.422 53 F HA 0.642 5.178 4.527 0.014 0.000 0.333 53 F C 0.782 176.582 175.800 -0.001 0.000 1.095 53 F CA -0.523 57.476 58.000 -0.002 0.000 1.038 53 F CB 2.153 41.151 39.000 -0.003 0.000 1.156 53 F HN 0.420 nan 8.300 nan 0.000 0.483 54 V N 3.597 123.603 119.914 0.153 0.000 2.435 54 V HA 0.467 4.596 4.120 0.015 0.000 0.290 54 V C -0.587 175.573 176.094 0.111 0.000 1.030 54 V CA -0.841 61.519 62.300 0.100 0.000 0.881 54 V CB 1.425 33.275 31.823 0.046 0.000 0.983 54 V HN 0.779 nan 8.190 nan 0.000 0.445 55 K N 5.105 125.553 120.400 0.079 0.000 2.297 55 K HA 0.624 4.953 4.320 0.015 0.000 0.286 55 K C -0.580 176.045 176.600 0.041 0.000 1.053 55 K CA -0.355 55.965 56.287 0.056 0.000 0.940 55 K CB 1.254 33.774 32.500 0.034 0.000 1.019 55 K HN 0.961 nan 8.250 nan 0.000 0.475 56 V N 1.161 121.095 119.914 0.034 0.000 3.102 56 V HA 0.616 4.745 4.120 0.015 0.000 0.312 56 V C -0.928 175.163 176.094 -0.004 0.000 1.135 56 V CA -1.293 61.024 62.300 0.027 0.000 1.022 56 V CB 1.765 33.611 31.823 0.038 0.000 1.056 56 V HN 0.754 nan 8.190 nan 0.000 0.436 57 R N 1.778 122.270 120.500 -0.013 0.000 2.265 57 R HA 0.485 4.834 4.340 0.015 0.000 0.319 57 R C -0.564 175.650 176.300 -0.144 0.000 1.006 57 R CA -0.442 55.583 56.100 -0.125 0.000 0.880 57 R CB 1.556 31.750 30.300 -0.178 0.000 1.077 57 R HN 0.881 nan 8.270 nan 0.000 0.454 58 Q N 3.474 123.156 119.800 -0.198 0.000 2.303 58 Q HA 0.205 4.554 4.340 0.015 0.000 0.257 58 Q C -1.417 174.445 176.000 -0.231 0.000 0.941 58 Q CA -0.417 55.317 55.803 -0.116 0.000 0.931 58 Q CB 0.730 29.433 28.738 -0.059 0.000 1.215 58 Q HN 0.534 nan 8.270 nan 0.000 0.437 59 Y N 1.995 122.300 120.300 0.009 0.000 2.429 59 Y HA 0.347 4.905 4.550 0.013 0.000 0.342 59 Y C -0.102 175.803 175.900 0.007 0.000 1.004 59 Y CA -0.833 57.272 58.100 0.008 0.000 1.075 59 Y CB 1.632 40.096 38.460 0.007 0.000 1.214 59 Y HN 0.563 nan 8.280 nan 0.000 0.455 60 D N 2.138 122.635 120.400 0.161 0.000 2.268 60 D HA 0.165 4.814 4.640 0.015 0.000 0.249 60 D C -0.361 175.989 176.300 0.085 0.000 1.008 60 D CA -0.265 53.791 54.000 0.094 0.000 0.939 60 D CB 1.395 42.230 40.800 0.057 0.000 1.170 60 D HN 0.487 nan 8.370 nan 0.000 0.468 61 Q N 0.238 120.072 119.800 0.056 0.000 2.478 61 Q HA -0.150 4.199 4.340 0.015 0.000 0.286 61 Q C -0.738 175.280 176.000 0.030 0.000 1.299 61 Q CA 0.610 56.436 55.803 0.038 0.000 0.826 61 Q CB -1.143 27.615 28.738 0.035 0.000 1.199 61 Q HN 0.441 nan 8.270 nan 0.000 0.451 62 I N 1.570 122.157 120.570 0.028 0.000 2.312 62 I HA 0.275 4.454 4.170 0.015 0.000 0.290 62 I C -1.927 174.192 176.117 0.002 0.000 1.008 62 I CA -2.234 59.069 61.300 0.004 0.000 1.226 62 I CB 1.108 39.104 38.000 -0.007 0.000 1.371 62 I HN -0.148 nan 8.210 nan 0.000 0.468 63 P HA 0.379 nan 4.420 nan 0.000 0.276 63 P C -0.573 176.725 177.300 -0.003 0.000 1.243 63 P CA -0.024 63.076 63.100 0.000 0.000 0.768 63 P CB 0.667 32.367 31.700 -0.001 0.000 0.856 64 I N 1.910 122.483 120.570 0.006 0.000 2.498 64 I HA 0.316 4.495 4.170 0.015 0.000 0.290 64 I C 0.414 176.542 176.117 0.019 0.000 1.032 64 I CA -0.885 60.419 61.300 0.007 0.000 1.073 64 I CB 2.335 40.339 38.000 0.007 0.000 1.251 64 I HN 0.254 nan 8.210 nan 0.000 0.426 65 E N 6.716 126.927 120.200 0.019 0.000 2.200 65 E HA 0.519 4.878 4.350 0.015 0.000 0.283 65 E C -1.216 175.408 176.600 0.040 0.000 1.015 65 E CA -0.437 55.982 56.400 0.032 0.000 0.819 65 E CB 1.096 30.810 29.700 0.022 0.000 1.081 65 E HN 0.453 nan 8.360 nan 0.000 0.397 66 I N 4.661 125.271 120.570 0.066 0.000 2.439 66 I HA 0.158 4.337 4.170 0.015 0.000 0.283 66 I C -0.211 175.968 176.117 0.104 0.000 1.023 66 I CA -0.859 60.476 61.300 0.057 0.000 1.100 66 I CB 1.346 39.363 38.000 0.029 0.000 1.238 66 I HN 0.740 nan 8.210 nan 0.000 0.445 67 C N 4.955 124.307 119.300 0.087 0.000 4.268 67 C HA -0.165 4.304 4.460 0.015 0.000 0.299 67 C C 1.614 176.723 174.990 0.199 0.000 1.429 67 C CA 0.692 59.784 59.018 0.123 0.000 2.018 67 C CB -2.569 25.238 27.740 0.111 0.000 1.277 67 C HN 1.327 nan 8.230 nan 0.000 0.767 68 G N -1.236 107.632 108.800 0.114 0.000 2.179 68 G HA2 -0.235 3.734 3.960 0.015 0.000 0.260 68 G HA3 -0.235 3.734 3.960 0.015 0.000 0.260 68 G C -0.130 174.742 174.900 -0.046 0.000 0.977 68 G CA 0.544 45.660 45.100 0.027 0.000 0.641 68 G HN 0.881 nan 8.290 nan 0.000 0.533 69 H N 0.489 119.560 119.070 0.001 0.000 2.458 69 H HA 0.388 4.946 4.556 0.004 0.000 0.330 69 H C -0.050 175.279 175.328 0.001 0.000 1.111 69 H CA -0.461 55.588 56.048 0.001 0.000 1.245 69 H CB 1.168 30.932 29.762 0.002 0.000 1.456 69 H HN 0.166 nan 8.280 nan 0.000 0.488 70 K N 2.039 122.493 120.400 0.090 0.000 2.267 70 K HA 0.484 4.813 4.320 0.015 0.000 0.282 70 K C -0.460 176.175 176.600 0.057 0.000 1.078 70 K CA -0.424 55.895 56.287 0.053 0.000 0.903 70 K CB 1.171 33.685 32.500 0.022 0.000 1.111 70 K HN 0.514 nan 8.250 nan 0.000 0.475 71 A N 4.123 126.971 122.820 0.046 0.000 2.337 71 A HA 0.797 5.126 4.320 0.015 0.000 0.331 71 A C -0.634 176.964 177.584 0.024 0.000 1.137 71 A CA -0.846 51.212 52.037 0.034 0.000 0.807 71 A CB 0.759 19.777 19.000 0.030 0.000 1.250 71 A HN 0.710 nan 8.150 nan 0.000 0.468 72 I N 0.912 121.495 120.570 0.021 0.000 2.610 72 I HA 0.651 4.830 4.170 0.015 0.000 0.289 72 I C 0.324 176.453 176.117 0.021 0.000 1.163 72 I CA -0.262 61.049 61.300 0.019 0.000 1.044 72 I CB 2.148 40.158 38.000 0.017 0.000 1.251 72 I HN 0.999 nan 8.210 nan 0.000 0.424 73 G N 3.381 112.195 108.800 0.024 0.000 2.364 73 G HA2 0.259 4.228 3.960 0.015 0.000 0.286 73 G HA3 0.259 4.228 3.960 0.015 0.000 0.286 73 G C -1.212 173.712 174.900 0.040 0.000 1.241 73 G CA -0.473 44.644 45.100 0.028 0.000 0.887 73 G HN 0.349 nan 8.290 nan 0.000 0.484 74 T N 0.489 115.068 114.554 0.042 0.000 2.851 74 T HA 0.504 4.863 4.350 0.015 0.000 0.298 74 T C -0.169 174.569 174.700 0.063 0.000 0.977 74 T CA 0.106 62.241 62.100 0.058 0.000 1.126 74 T CB 1.241 70.135 68.868 0.045 0.000 0.916 74 T HN 0.616 nan 8.240 nan 0.000 0.529 75 V N 5.010 124.983 119.914 0.099 0.000 2.588 75 V HA 0.449 4.578 4.120 0.015 0.000 0.304 75 V C -0.202 175.984 176.094 0.154 0.000 1.042 75 V CA -0.920 61.440 62.300 0.099 0.000 0.877 75 V CB 1.697 33.563 31.823 0.072 0.000 0.996 75 V HN 0.712 nan 8.190 nan 0.000 0.425 76 L N 4.725 126.013 121.223 0.108 0.000 2.322 76 L HA 0.734 5.083 4.340 0.015 0.000 0.279 76 L C -0.716 176.225 176.870 0.119 0.000 1.036 76 L CA -0.840 54.064 54.840 0.107 0.000 0.807 76 L CB 1.869 43.964 42.059 0.060 0.000 1.226 76 L HN 0.334 nan 8.230 nan 0.000 0.433 77 V N 1.629 121.630 119.914 0.145 0.000 2.531 77 V HA 0.929 5.058 4.120 0.015 0.000 0.301 77 V C 0.252 176.399 176.094 0.090 0.000 1.034 77 V CA -0.289 62.091 62.300 0.134 0.000 0.865 77 V CB 1.411 33.367 31.823 0.221 0.000 0.995 77 V HN 1.004 nan 8.190 nan 0.000 0.424 78 G N 4.884 113.722 108.800 0.063 0.000 2.441 78 G HA2 0.522 4.491 3.960 0.015 0.000 0.294 78 G HA3 0.522 4.491 3.960 0.015 0.000 0.294 78 G C -3.278 171.643 174.900 0.036 0.000 1.393 78 G CA -0.799 44.330 45.100 0.047 0.000 0.796 78 G HN 0.389 nan 8.290 nan 0.000 0.494 79 P HA 0.198 nan 4.420 nan 0.000 0.244 79 P C 0.018 177.330 177.300 0.020 0.000 1.723 79 P CA 0.367 63.481 63.100 0.024 0.000 1.110 79 P CB 0.002 31.716 31.700 0.024 0.000 1.972 80 T N 2.117 116.682 114.554 0.018 0.000 2.799 80 T HA 0.316 4.675 4.350 0.015 0.000 0.286 80 T C -1.315 173.390 174.700 0.007 0.000 0.973 80 T CA -2.131 59.975 62.100 0.011 0.000 1.035 80 T CB 0.588 69.463 68.868 0.010 0.000 0.932 80 T HN -0.006 nan 8.240 nan 0.000 0.469 81 P HA 0.083 nan 4.420 nan 0.000 0.218 81 P C -0.330 176.970 177.300 0.001 0.000 1.146 81 P CA 0.677 63.778 63.100 0.001 0.000 0.820 81 P CB 0.215 31.913 31.700 -0.004 0.000 0.778 82 A N -1.705 121.115 122.820 0.000 0.000 2.574 82 A HA 0.452 4.781 4.320 0.015 0.000 0.297 82 A C -0.956 176.629 177.584 0.001 0.000 1.062 82 A CA -0.741 51.296 52.037 0.000 0.000 0.686 82 A CB 0.759 19.758 19.000 -0.003 0.000 1.285 82 A HN -0.220 nan 8.150 nan 0.000 0.403 83 N N 1.290 119.992 118.700 0.003 0.000 2.447 83 N HA 0.274 5.023 4.740 0.015 0.000 0.263 83 N C -0.669 174.841 175.510 0.001 0.000 1.226 83 N CA 0.509 53.562 53.050 0.003 0.000 0.906 83 N CB 0.356 38.845 38.487 0.003 0.000 1.060 83 N HN 0.477 nan 8.380 nan 0.000 0.468 84 I N 3.572 124.143 120.570 0.001 0.000 2.466 84 I HA 0.299 4.478 4.170 0.015 0.000 0.289 84 I C -0.310 175.806 176.117 -0.001 0.000 1.026 84 I CA -0.606 60.693 61.300 -0.003 0.000 1.078 84 I CB 1.829 39.826 38.000 -0.005 0.000 1.249 84 I HN 0.194 nan 8.210 nan 0.000 0.429 85 I N 5.577 126.144 120.570 -0.005 0.000 2.291 85 I HA 0.348 4.527 4.170 0.015 0.000 0.290 85 I C 0.931 177.043 176.117 -0.009 0.000 1.050 85 I CA -0.076 61.221 61.300 -0.005 0.000 1.245 85 I CB 0.546 38.540 38.000 -0.009 0.000 1.405 85 I HN 0.569 nan 8.210 nan 0.000 0.478 86 G N 5.766 114.563 108.800 -0.005 0.000 2.537 86 G HA2 0.355 4.324 3.960 0.015 0.000 0.297 86 G HA3 0.355 4.324 3.960 0.015 0.000 0.297 86 G C 0.904 175.800 174.900 -0.007 0.000 1.310 86 G CA -0.504 44.592 45.100 -0.007 0.000 1.027 86 G HN 0.560 nan 8.290 nan 0.000 0.505 87 R N 0.112 120.607 120.500 -0.007 0.000 2.120 87 R HA -0.125 4.224 4.340 0.015 0.000 0.234 87 R C 2.446 178.744 176.300 -0.003 0.000 1.123 87 R CA 1.363 57.459 56.100 -0.007 0.000 0.975 87 R CB -0.198 30.098 30.300 -0.006 0.000 0.866 87 R HN 0.722 nan 8.270 nan 0.000 0.446 88 N N 1.314 120.015 118.700 0.001 0.000 2.205 88 N HA -0.202 4.547 4.740 0.015 0.000 0.186 88 N C 1.517 177.031 175.510 0.006 0.000 1.015 88 N CA 1.517 54.571 53.050 0.006 0.000 0.862 88 N CB -0.212 38.281 38.487 0.011 0.000 0.986 88 N HN 0.302 nan 8.380 nan 0.000 0.429 89 L N -0.257 120.967 121.223 0.003 0.000 2.470 89 L HA 0.215 4.564 4.340 0.015 0.000 0.219 89 L C 2.476 179.341 176.870 -0.008 0.000 1.071 89 L CA -0.015 54.827 54.840 0.002 0.000 0.850 89 L CB -0.159 41.903 42.059 0.005 0.000 1.040 89 L HN -0.015 nan 8.230 nan 0.000 0.475 90 L N 0.352 121.566 121.223 -0.015 0.000 2.079 90 L HA -0.192 4.157 4.340 0.015 0.000 0.210 90 L C 2.827 179.681 176.870 -0.027 0.000 1.081 90 L CA 1.993 56.816 54.840 -0.028 0.000 0.752 90 L CB -0.953 41.091 42.059 -0.026 0.000 0.896 90 L HN 0.456 nan 8.230 nan 0.000 0.433 91 T N -3.410 111.136 114.554 -0.015 0.000 2.788 91 T HA -0.234 4.125 4.350 0.015 0.000 0.268 91 T C 1.769 176.466 174.700 -0.006 0.000 1.044 91 T CA 1.010 63.104 62.100 -0.010 0.000 1.139 91 T CB -0.321 68.545 68.868 -0.003 0.000 0.867 91 T HN 0.370 nan 8.240 nan 0.000 0.454 92 Q N 1.012 120.811 119.800 -0.001 0.000 2.124 92 Q HA 0.023 4.372 4.340 0.015 0.000 0.202 92 Q C 2.394 178.404 176.000 0.017 0.000 0.977 92 Q CA 1.544 57.354 55.803 0.011 0.000 0.850 92 Q CB -0.496 28.252 28.738 0.016 0.000 0.901 92 Q HN 0.858 nan 8.270 nan 0.000 0.429 93 I N -3.991 116.574 120.570 -0.009 0.000 3.684 93 I HA 0.325 4.503 4.170 0.015 0.000 0.304 93 I C 0.825 176.899 176.117 -0.072 0.000 1.278 93 I CA 0.588 61.865 61.300 -0.039 0.000 1.272 93 I CB -0.020 37.890 38.000 -0.149 0.000 1.029 93 I HN 0.164 nan 8.210 nan 0.000 0.458 94 G N 1.325 110.103 108.800 -0.035 0.000 2.149 94 G HA2 -0.291 3.678 3.960 0.015 0.000 0.235 94 G HA3 -0.291 3.678 3.960 0.015 0.000 0.235 94 G C 0.193 175.067 174.900 -0.044 0.000 1.018 94 G CA 0.027 45.111 45.100 -0.026 0.000 0.728 94 G HN 0.570 nan 8.290 nan 0.000 0.508 95 C N 2.204 121.470 119.300 -0.057 0.000 2.576 95 C HA 0.766 5.235 4.460 0.015 0.000 0.401 95 C C 1.222 176.194 174.990 -0.029 0.000 1.314 95 C CA 0.758 59.744 59.018 -0.054 0.000 1.855 95 C CB -0.596 27.107 27.740 -0.062 0.000 2.537 95 C HN 1.032 nan 8.230 nan 0.000 0.578 96 T N 4.731 119.272 114.554 -0.021 0.000 2.916 96 T HA 0.618 4.977 4.350 0.015 0.000 0.292 96 T C -0.759 173.945 174.700 0.007 0.000 1.055 96 T CA -0.815 61.281 62.100 -0.006 0.000 1.009 96 T CB 1.018 69.882 68.868 -0.007 0.000 1.118 96 T HN 0.584 nan 8.240 nan 0.000 0.497 97 L N 1.957 123.198 121.223 0.030 0.000 2.312 97 L HA 0.544 4.893 4.340 0.015 0.000 0.281 97 L C -0.312 176.617 176.870 0.099 0.000 1.070 97 L CA -0.763 54.120 54.840 0.073 0.000 0.805 97 L CB 0.968 43.093 42.059 0.110 0.000 1.174 97 L HN 0.756 nan 8.230 nan 0.000 0.434 98 N N 3.221 121.998 118.700 0.129 0.000 2.371 98 N HA 0.688 5.437 4.740 0.015 0.000 0.291 98 N C -1.201 174.431 175.510 0.203 0.000 1.053 98 N CA -0.477 52.621 53.050 0.079 0.000 0.870 98 N CB 1.888 40.390 38.487 0.024 0.000 1.503 98 N HN 0.412 nan 8.380 nan 0.000 0.485 99 F N 0.000 119.932 119.950 -0.030 0.000 2.286 99 F HA 0.000 4.535 4.527 0.013 0.000 0.279 99 F CA 0.000 57.982 58.000 -0.029 0.000 1.383 99 F CB 0.000 38.976 39.000 -0.040 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574