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 1hiv_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEIXGHK 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 0.000 177.304 177.300 0.007 0.000 1.155 1 P CA 0.000 63.112 63.100 0.020 0.000 0.800 1 P CB 0.000 31.713 31.700 0.021 0.000 0.726 2 Q N 1.006 120.814 119.800 0.013 0.000 2.363 2 Q HA 0.556 4.895 4.340 -0.000 0.000 0.265 2 Q C -1.458 174.550 176.000 0.013 0.000 1.032 2 Q CA -0.576 55.233 55.803 0.009 0.000 0.746 2 Q CB 1.441 30.188 28.738 0.015 0.000 1.237 2 Q HN 0.268 nan 8.270 nan 0.000 0.475 3 V N 4.526 124.441 119.914 0.002 0.000 2.364 3 V HA 0.269 4.389 4.120 -0.000 0.000 0.272 3 V C 0.505 176.596 176.094 -0.005 0.000 1.036 3 V CA -0.342 61.962 62.300 0.007 0.000 0.880 3 V CB 1.075 32.897 31.823 -0.002 0.000 0.991 3 V HN 0.951 nan 8.190 nan 0.000 0.460 4 T N 3.453 118.013 114.554 0.011 0.000 2.788 4 T HA 0.484 4.834 4.350 -0.000 0.000 0.287 4 T C 0.482 175.141 174.700 -0.067 0.000 1.007 4 T CA -0.521 61.554 62.100 -0.041 0.000 1.005 4 T CB 0.970 69.859 68.868 0.035 0.000 1.012 4 T HN 0.370 nan 8.240 nan 0.000 0.530 5 L N -0.236 120.865 121.223 -0.203 0.000 2.965 5 L HA 0.313 4.652 4.340 -0.000 0.000 0.254 5 L C 1.150 177.972 176.870 -0.079 0.000 1.220 5 L CA -0.517 54.242 54.840 -0.135 0.000 1.023 5 L CB -0.210 41.748 42.059 -0.170 0.000 1.355 5 L HN 0.778 nan 8.230 nan 0.000 0.545 6 W N 0.425 121.719 121.300 -0.011 0.000 2.363 6 W HA -0.104 4.554 4.660 -0.003 0.000 0.296 6 W C 1.332 177.844 176.519 -0.011 0.000 1.212 6 W CA 0.215 57.553 57.345 -0.011 0.000 1.260 6 W CB 0.241 29.696 29.460 -0.008 0.000 1.131 6 W HN 0.195 nan 8.180 nan 0.000 0.530 7 Q N 0.073 120.013 119.800 0.234 0.000 2.306 7 Q HA 0.366 4.706 4.340 -0.000 0.000 0.269 7 Q C -0.256 175.786 176.000 0.070 0.000 1.053 7 Q CA -1.045 54.832 55.803 0.124 0.000 0.879 7 Q CB 0.443 29.242 28.738 0.101 0.000 1.344 7 Q HN 0.039 nan 8.270 nan 0.000 0.464 8 R N 2.094 122.619 120.500 0.043 0.000 2.489 8 R HA 0.148 4.488 4.340 -0.000 0.000 0.287 8 R C -1.840 174.471 176.300 0.019 0.000 1.053 8 R CA -1.213 54.899 56.100 0.021 0.000 1.036 8 R CB -0.125 30.184 30.300 0.014 0.000 0.966 8 R HN 0.304 nan 8.270 nan 0.000 0.432 9 P HA 0.024 nan 4.420 nan 0.000 0.256 9 P C -0.763 176.539 177.300 0.004 0.000 1.688 9 P CA 0.052 63.156 63.100 0.005 0.000 1.162 9 P CB 0.241 31.937 31.700 -0.007 0.000 1.870 10 L N 4.309 125.538 121.223 0.010 0.000 2.289 10 L HA 0.422 4.761 4.340 -0.000 0.000 0.285 10 L C 0.809 177.684 176.870 0.009 0.000 1.049 10 L CA -0.537 54.307 54.840 0.007 0.000 0.804 10 L CB 1.572 43.636 42.059 0.008 0.000 1.195 10 L HN 0.142 nan 8.230 nan 0.000 0.428 11 V N 0.680 120.597 119.914 0.006 0.000 3.156 11 V HA 0.724 4.844 4.120 -0.000 0.000 0.311 11 V C -0.083 176.016 176.094 0.009 0.000 1.208 11 V CA -0.668 61.638 62.300 0.009 0.000 1.063 11 V CB 2.074 33.901 31.823 0.007 0.000 1.098 11 V HN 0.687 nan 8.190 nan 0.000 0.452 12 T N 3.544 118.105 114.554 0.012 0.000 2.799 12 T HA 0.700 5.050 4.350 -0.000 0.000 0.286 12 T C -0.052 174.656 174.700 0.014 0.000 0.973 12 T CA -0.014 62.093 62.100 0.011 0.000 1.035 12 T CB 0.728 69.603 68.868 0.012 0.000 0.932 12 T HN 0.965 nan 8.240 nan 0.000 0.469 13 I N -0.148 120.428 120.570 0.010 0.000 2.957 13 I HA 0.780 4.949 4.170 -0.000 0.000 0.310 13 I C -0.862 175.259 176.117 0.006 0.000 1.063 13 I CA -1.171 60.135 61.300 0.011 0.000 1.033 13 I CB 2.306 40.310 38.000 0.006 0.000 1.230 13 I HN 0.400 nan 8.210 nan 0.000 0.447 14 K N 4.509 124.913 120.400 0.007 0.000 2.443 14 K HA 0.624 4.944 4.320 -0.000 0.000 0.252 14 K C -2.016 174.582 176.600 -0.003 0.000 0.933 14 K CA -0.730 55.557 56.287 0.001 0.000 0.792 14 K CB 2.656 35.158 32.500 0.004 0.000 1.185 14 K HN 0.853 nan 8.250 nan 0.000 0.425 15 I N 2.937 123.501 120.570 -0.011 0.000 2.540 15 I HA 0.286 4.456 4.170 -0.000 0.000 0.280 15 I C -0.010 176.094 176.117 -0.022 0.000 1.083 15 I CA 0.167 61.456 61.300 -0.018 0.000 1.080 15 I CB 1.251 39.235 38.000 -0.027 0.000 1.205 15 I HN 0.905 nan 8.210 nan 0.000 0.459 16 G N 4.875 113.664 108.800 -0.018 0.000 2.333 16 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.296 16 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.296 16 G C 0.931 175.822 174.900 -0.014 0.000 1.059 16 G CA 0.308 45.398 45.100 -0.017 0.000 1.050 16 G HN 2.011 nan 8.290 nan 0.000 0.508 17 G N -1.431 107.363 108.800 -0.010 0.000 2.225 17 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.267 17 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.267 17 G C 0.176 175.070 174.900 -0.010 0.000 1.024 17 G CA 1.098 46.193 45.100 -0.008 0.000 0.784 17 G HN 1.231 nan 8.290 nan 0.000 0.507 18 Q N -1.018 118.775 119.800 -0.012 0.000 2.331 18 Q HA 0.653 4.993 4.340 -0.000 0.000 0.267 18 Q C -0.459 175.535 176.000 -0.010 0.000 1.006 18 Q CA -0.971 54.824 55.803 -0.013 0.000 0.818 18 Q CB 1.801 30.527 28.738 -0.020 0.000 1.276 18 Q HN 0.179 nan 8.270 nan 0.000 0.450 19 L N 2.774 123.993 121.223 -0.008 0.000 2.325 19 L HA 0.506 4.846 4.340 -0.000 0.000 0.279 19 L C -0.122 176.744 176.870 -0.006 0.000 1.054 19 L CA 0.211 55.048 54.840 -0.005 0.000 0.804 19 L CB 0.857 42.915 42.059 -0.002 0.000 1.200 19 L HN 0.446 nan 8.230 nan 0.000 0.436 20 K N 1.311 121.708 120.400 -0.005 0.000 2.555 20 K HA 0.390 4.710 4.320 -0.000 0.000 0.279 20 K C -1.317 175.281 176.600 -0.003 0.000 0.986 20 K CA -0.951 55.332 56.287 -0.007 0.000 0.880 20 K CB 2.540 35.033 32.500 -0.012 0.000 1.474 20 K HN 0.478 nan 8.250 nan 0.000 0.433 21 E N 0.631 120.829 120.200 -0.004 0.000 2.266 21 E HA 0.571 4.920 4.350 -0.000 0.000 0.277 21 E C -1.493 175.105 176.600 -0.003 0.000 1.018 21 E CA -0.475 55.924 56.400 -0.001 0.000 0.840 21 E CB 1.354 31.053 29.700 -0.002 0.000 1.082 21 E HN 0.624 nan 8.360 nan 0.000 0.395 22 A N 3.728 126.547 122.820 -0.002 0.000 2.574 22 A HA 0.489 4.808 4.320 -0.000 0.000 0.297 22 A C -1.823 175.759 177.584 -0.004 0.000 1.062 22 A CA -0.780 51.255 52.037 -0.004 0.000 0.686 22 A CB 1.144 20.142 19.000 -0.004 0.000 1.285 22 A HN 0.596 nan 8.150 nan 0.000 0.403 23 L N 1.774 122.993 121.223 -0.006 0.000 2.312 23 L HA 0.633 4.972 4.340 -0.000 0.000 0.281 23 L C -0.867 175.997 176.870 -0.009 0.000 1.070 23 L CA -0.300 54.536 54.840 -0.007 0.000 0.805 23 L CB 0.875 42.929 42.059 -0.008 0.000 1.174 23 L HN 0.601 nan 8.230 nan 0.000 0.434 24 L N 4.733 125.950 121.223 -0.011 0.000 2.261 24 L HA 0.372 4.711 4.340 -0.000 0.000 0.289 24 L C -0.827 176.033 176.870 -0.016 0.000 1.059 24 L CA -0.299 54.532 54.840 -0.014 0.000 0.816 24 L CB 0.855 42.903 42.059 -0.018 0.000 1.191 24 L HN 0.589 nan 8.230 nan 0.000 0.431 25 D N 1.506 121.897 120.400 -0.016 0.000 2.471 25 D HA 0.129 4.768 4.640 -0.000 0.000 0.245 25 D C 1.063 177.354 176.300 -0.016 0.000 1.116 25 D CA -0.397 53.592 54.000 -0.017 0.000 0.853 25 D CB 1.768 42.558 40.800 -0.018 0.000 1.123 25 D HN 0.560 nan 8.370 nan 0.000 0.540 26 T N 0.007 114.551 114.554 -0.017 0.000 3.035 26 T HA 0.064 4.413 4.350 -0.000 0.000 0.268 26 T C 1.518 176.211 174.700 -0.013 0.000 1.109 26 T CA 0.691 62.784 62.100 -0.012 0.000 1.119 26 T CB 0.064 68.926 68.868 -0.009 0.000 0.900 26 T HN 0.314 nan 8.240 nan 0.000 0.503 27 G N 0.372 109.160 108.800 -0.019 0.000 3.284 27 G HA2 0.548 4.508 3.960 -0.000 0.000 0.236 27 G HA3 0.548 4.508 3.960 -0.000 0.000 0.236 27 G C 0.341 175.227 174.900 -0.023 0.000 1.158 27 G CA -0.028 45.060 45.100 -0.021 0.000 0.774 27 G HN 0.770 nan 8.290 nan 0.000 0.545 28 A N 0.523 123.331 122.820 -0.020 0.000 2.256 28 A HA 0.526 4.845 4.320 -0.000 0.000 0.317 28 A C 0.618 178.195 177.584 -0.011 0.000 1.318 28 A CA -0.494 51.532 52.037 -0.019 0.000 0.894 28 A CB 0.753 19.742 19.000 -0.018 0.000 1.165 28 A HN 0.047 nan 8.150 nan 0.000 0.525 29 D N 1.027 121.421 120.400 -0.010 0.000 2.178 29 D HA -0.049 4.591 4.640 -0.000 0.000 0.202 29 D C 0.137 176.440 176.300 0.005 0.000 0.974 29 D CA 1.529 55.529 54.000 -0.000 0.000 0.841 29 D CB 0.314 41.116 40.800 0.004 0.000 0.953 29 D HN 0.635 nan 8.370 nan 0.000 0.478 30 D N -0.579 119.824 120.400 0.005 0.000 2.450 30 D HA 0.255 4.894 4.640 -0.000 0.000 0.238 30 D C -0.358 175.948 176.300 0.009 0.000 1.020 30 D CA -0.348 53.660 54.000 0.013 0.000 1.010 30 D CB 1.827 42.638 40.800 0.020 0.000 1.342 30 D HN -0.240 nan 8.370 nan 0.000 0.530 31 T N 0.615 115.179 114.554 0.017 0.000 2.799 31 T HA 0.406 4.756 4.350 -0.000 0.000 0.286 31 T C -0.100 174.610 174.700 0.017 0.000 0.973 31 T CA -0.482 61.626 62.100 0.014 0.000 1.035 31 T CB 1.056 69.935 68.868 0.018 0.000 0.932 31 T HN 0.039 nan 8.240 nan 0.000 0.469 32 V N 5.323 125.242 119.914 0.008 0.000 2.444 32 V HA 0.473 4.592 4.120 -0.000 0.000 0.294 32 V C -0.244 175.850 176.094 -0.000 0.000 1.022 32 V CA -0.849 61.456 62.300 0.007 0.000 0.850 32 V CB 1.330 33.153 31.823 -0.001 0.000 0.992 32 V HN 0.729 nan 8.190 nan 0.000 0.426 33 L N 3.018 124.241 121.223 -0.001 0.000 2.334 33 L HA 0.582 4.921 4.340 -0.000 0.000 0.272 33 L C 0.473 177.330 176.870 -0.021 0.000 1.020 33 L CA -0.805 54.026 54.840 -0.015 0.000 0.812 33 L CB 2.116 44.160 42.059 -0.025 0.000 1.264 33 L HN 0.610 nan 8.230 nan 0.000 0.439 34 E N 0.712 120.896 120.200 -0.026 0.000 2.418 34 E HA -0.038 4.311 4.350 -0.000 0.000 0.261 34 E C -0.353 176.223 176.600 -0.040 0.000 1.070 34 E CA -0.138 56.245 56.400 -0.029 0.000 0.931 34 E CB 0.453 30.136 29.700 -0.028 0.000 0.954 34 E HN 0.320 nan 8.360 nan 0.000 0.439 35 E N 2.133 122.309 120.200 -0.040 0.000 2.708 35 E HA -0.068 4.282 4.350 -0.000 0.000 0.260 35 E C -0.921 175.642 176.600 -0.061 0.000 0.937 35 E CA 1.113 57.482 56.400 -0.052 0.000 0.953 35 E CB 0.265 29.938 29.700 -0.045 0.000 0.915 35 E HN 0.401 nan 8.360 nan 0.000 0.487 36 M N 2.666 122.216 119.600 -0.084 0.000 2.562 36 M HA 0.195 4.675 4.480 -0.000 0.000 0.281 36 M C -1.344 174.882 176.300 -0.123 0.000 1.195 36 M CA -0.385 54.858 55.300 -0.096 0.000 0.888 36 M CB 2.030 34.565 32.600 -0.108 0.000 1.731 36 M HN 0.351 nan 8.290 nan 0.000 0.493 37 S N 3.357 118.996 115.700 -0.102 0.000 2.592 37 S HA 0.454 4.924 4.470 -0.000 0.000 0.305 37 S C -0.794 173.734 174.600 -0.120 0.000 1.118 37 S CA -0.587 57.560 58.200 -0.087 0.000 1.075 37 S CB -0.243 62.934 63.200 -0.038 0.000 1.107 37 S HN 0.342 nan 8.310 nan 0.000 0.503 38 L N 5.415 126.501 121.223 -0.229 0.000 2.312 38 L HA 0.515 4.855 4.340 -0.000 0.000 0.281 38 L C -1.830 174.996 176.870 -0.074 0.000 1.070 38 L CA -2.242 52.426 54.840 -0.287 0.000 0.805 38 L CB -0.029 41.556 42.059 -0.789 0.000 1.174 38 L HN 0.302 nan 8.230 nan 0.000 0.434 39 P HA 0.510 nan 4.420 nan 0.000 0.271 39 P C -0.156 177.258 177.300 0.189 0.000 1.216 39 P CA -0.074 63.079 63.100 0.088 0.000 0.776 39 P CB 1.042 32.773 31.700 0.052 0.000 0.881 40 G N 0.731 109.686 108.800 0.259 0.000 2.357 40 G HA2 0.043 4.003 3.960 -0.000 0.000 0.643 40 G HA3 0.043 4.003 3.960 -0.000 0.000 0.643 40 G C -1.507 173.619 174.900 0.377 0.000 1.358 40 G CA -1.064 44.225 45.100 0.314 0.000 0.986 40 G HN 0.713 nan 8.290 nan 0.000 0.620 41 R N -0.014 120.599 120.500 0.188 0.000 2.428 41 R HA 0.719 5.058 4.340 -0.000 0.000 0.294 41 R C 0.309 176.566 176.300 -0.072 0.000 1.000 41 R CA -0.720 55.355 56.100 -0.042 0.000 0.960 41 R CB 0.708 30.934 30.300 -0.123 0.000 1.076 41 R HN 0.718 nan 8.270 nan 0.000 0.475 42 W N 1.676 122.808 121.300 -0.281 0.000 3.021 42 W HA 0.580 5.240 4.660 0.001 0.000 0.337 42 W C -1.381 174.993 176.519 -0.242 0.000 1.171 42 W CA -1.161 55.899 57.345 -0.475 0.000 1.060 42 W CB 0.301 29.187 29.460 -0.958 0.000 1.472 42 W HN 0.244 nan 8.180 nan 0.000 0.594 43 K N 0.748 121.163 120.400 0.025 0.000 2.378 43 K HA 0.489 4.809 4.320 -0.000 0.000 0.252 43 K C -2.717 174.001 176.600 0.198 0.000 0.931 43 K CA -2.018 54.256 56.287 -0.022 0.000 0.794 43 K CB 1.553 34.039 32.500 -0.022 0.000 1.181 43 K HN -0.100 nan 8.250 nan 0.000 0.425 44 P HA 0.255 nan 4.420 nan 0.000 0.274 44 P C -1.080 176.299 177.300 0.132 0.000 1.231 44 P CA -0.566 62.684 63.100 0.250 0.000 0.790 44 P CB 0.649 32.452 31.700 0.173 0.000 0.951 45 K N 1.118 121.588 120.400 0.117 0.000 2.575 45 K HA 0.552 4.872 4.320 -0.000 0.000 0.279 45 K C -1.485 175.178 176.600 0.104 0.000 0.969 45 K CA -0.646 55.697 56.287 0.094 0.000 0.868 45 K CB 1.543 34.095 32.500 0.087 0.000 1.457 45 K HN 0.358 nan 8.250 nan 0.000 0.426 46 M N 4.231 123.907 119.600 0.126 0.000 2.181 46 M HA 0.373 4.852 4.480 -0.000 0.000 0.323 46 M C -0.820 175.662 176.300 0.304 0.000 1.004 46 M CA -1.040 54.381 55.300 0.201 0.000 0.941 46 M CB 1.161 33.861 32.600 0.168 0.000 1.579 46 M HN 0.485 nan 8.290 nan 0.000 0.427 47 I N 0.531 121.234 120.570 0.222 0.000 2.562 47 I HA 1.005 5.175 4.170 -0.000 0.000 0.301 47 I C 0.072 176.045 176.117 -0.240 0.000 1.003 47 I CA -0.399 60.940 61.300 0.066 0.000 1.127 47 I CB 1.629 39.633 38.000 0.007 0.000 1.304 47 I HN 0.578 nan 8.210 nan 0.000 0.446 48 G N 1.450 109.860 108.800 -0.649 0.000 2.537 48 G HA2 0.881 4.841 3.960 -0.000 0.000 0.308 48 G HA3 0.881 4.841 3.960 -0.000 0.000 0.308 48 G C -0.681 173.891 174.900 -0.548 0.000 1.237 48 G CA -0.528 43.859 45.100 -1.188 0.000 0.968 48 G HN 1.198 nan 8.290 nan 0.000 0.481 49 G N -1.071 107.454 108.800 -0.457 0.000 2.364 49 G HA2 0.365 4.325 3.960 -0.000 0.000 0.286 49 G HA3 0.365 4.325 3.960 -0.000 0.000 0.286 49 G C -0.968 173.834 174.900 -0.163 0.000 1.241 49 G CA -0.963 43.998 45.100 -0.231 0.000 0.887 49 G HN 0.721 nan 8.290 nan 0.000 0.484 50 I N 1.891 122.401 120.570 -0.100 0.000 2.741 50 I HA 0.281 4.451 4.170 -0.000 0.000 0.288 50 I C 1.638 177.721 176.117 -0.056 0.000 1.192 50 I CA 2.254 63.517 61.300 -0.062 0.000 1.426 50 I CB 0.654 38.627 38.000 -0.044 0.000 1.367 50 I HN 1.563 nan 8.210 nan 0.000 0.563 51 G N 3.609 112.390 108.800 -0.032 0.000 2.258 51 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.233 51 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.233 51 G C 0.536 175.440 174.900 0.006 0.000 1.006 51 G CA -0.211 44.881 45.100 -0.012 0.000 0.620 51 G HN 1.546 nan 8.290 nan 0.000 0.511 52 G N -1.212 107.579 108.800 -0.015 0.000 2.297 52 G HA2 0.403 4.363 3.960 -0.000 0.000 0.209 52 G HA3 0.403 4.363 3.960 -0.000 0.000 0.209 52 G C -0.604 174.259 174.900 -0.062 0.000 1.267 52 G CA -0.088 45.060 45.100 0.081 0.000 1.127 52 G HN 1.131 nan 8.290 nan 0.000 0.498 53 F N 0.686 120.639 119.950 0.005 0.000 2.556 53 F HA 0.847 5.374 4.527 -0.000 0.000 0.327 53 F C 0.883 176.686 175.800 0.006 0.000 1.059 53 F CA -0.372 57.631 58.000 0.006 0.000 0.953 53 F CB 1.925 40.929 39.000 0.008 0.000 1.227 53 F HN 0.676 nan 8.300 nan 0.000 0.478 54 I N -1.234 119.434 120.570 0.164 0.000 3.042 54 I HA 0.562 4.732 4.170 -0.000 0.000 0.310 54 I C -1.139 175.045 176.117 0.111 0.000 1.117 54 I CA -1.119 60.245 61.300 0.105 0.000 1.003 54 I CB 2.105 40.132 38.000 0.044 0.000 1.228 54 I HN 0.335 nan 8.210 nan 0.000 0.443 55 K N 2.852 123.298 120.400 0.077 0.000 2.172 55 K HA 0.684 5.004 4.320 -0.000 0.000 0.276 55 K C -0.882 175.742 176.600 0.040 0.000 1.013 55 K CA -0.486 55.842 56.287 0.068 0.000 0.913 55 K CB 1.679 34.214 32.500 0.059 0.000 1.055 55 K HN 0.692 nan 8.250 nan 0.000 0.461 56 V N 0.627 120.568 119.914 0.045 0.000 3.167 56 V HA 0.643 4.762 4.120 -0.000 0.000 0.310 56 V C -1.051 175.046 176.094 0.005 0.000 1.207 56 V CA -1.283 61.024 62.300 0.012 0.000 1.059 56 V CB 1.862 33.704 31.823 0.032 0.000 1.079 56 V HN 0.751 nan 8.190 nan 0.000 0.446 57 R N 1.015 121.482 120.500 -0.055 0.000 2.445 57 R HA 0.556 4.896 4.340 -0.000 0.000 0.308 57 R C -0.922 175.376 176.300 -0.002 0.000 0.961 57 R CA -0.521 55.511 56.100 -0.114 0.000 0.862 57 R CB 2.134 32.074 30.300 -0.600 0.000 1.144 57 R HN 0.882 nan 8.270 nan 0.000 0.447 58 Q N 3.095 122.909 119.800 0.022 0.000 2.314 58 Q HA 0.263 4.603 4.340 -0.000 0.000 0.259 58 Q C -1.486 174.471 176.000 -0.071 0.000 0.951 58 Q CA -0.456 55.372 55.803 0.042 0.000 0.909 58 Q CB 0.827 29.604 28.738 0.065 0.000 1.236 58 Q HN 0.514 nan 8.270 nan 0.000 0.444 59 Y N 1.763 122.136 120.300 0.121 0.000 2.429 59 Y HA 0.369 4.918 4.550 -0.002 0.000 0.342 59 Y C -0.330 175.617 175.900 0.077 0.000 1.004 59 Y CA -0.801 57.370 58.100 0.118 0.000 1.075 59 Y CB 1.736 40.247 38.460 0.086 0.000 1.214 59 Y HN 0.581 nan 8.280 nan 0.000 0.455 60 D N 2.006 122.527 120.400 0.201 0.000 2.269 60 D HA 0.237 4.876 4.640 -0.000 0.000 0.244 60 D C -0.584 175.782 176.300 0.111 0.000 0.992 60 D CA -0.287 53.786 54.000 0.123 0.000 0.894 60 D CB 1.398 42.247 40.800 0.081 0.000 1.248 60 D HN 0.454 nan 8.370 nan 0.000 0.468 61 Q N 0.217 120.064 119.800 0.079 0.000 2.470 61 Q HA -0.148 4.191 4.340 -0.000 0.000 0.294 61 Q C -0.642 175.394 176.000 0.059 0.000 1.356 61 Q CA 0.598 56.438 55.803 0.062 0.000 0.805 61 Q CB -1.321 27.450 28.738 0.054 0.000 1.157 61 Q HN 0.427 nan 8.270 nan 0.000 0.431 62 I N 0.936 121.541 120.570 0.059 0.000 2.359 62 I HA 0.293 4.463 4.170 -0.000 0.000 0.294 62 I C 0.665 176.797 176.117 0.026 0.000 0.987 62 I CA -1.143 60.180 61.300 0.038 0.000 1.225 62 I CB 1.210 39.226 38.000 0.028 0.000 1.366 62 I HN 0.198 nan 8.210 nan 0.000 0.466 63 L N 8.242 129.475 121.223 0.017 0.000 2.265 63 L HA 0.534 4.874 4.340 -0.000 0.000 0.288 63 L C -0.505 176.370 176.870 0.009 0.000 1.058 63 L CA 0.420 55.269 54.840 0.015 0.000 0.809 63 L CB 0.227 42.294 42.059 0.013 0.000 1.179 63 L HN 0.386 nan 8.230 nan 0.000 0.429 64 I N 3.888 124.467 120.570 0.015 0.000 2.828 64 I HA 0.425 4.594 4.170 -0.000 0.000 0.302 64 I C -0.703 175.428 176.117 0.023 0.000 1.101 64 I CA -0.749 60.559 61.300 0.013 0.000 1.031 64 I CB 2.372 40.378 38.000 0.011 0.000 1.231 64 I HN 0.562 nan 8.210 nan 0.000 0.427 65 E N 5.049 125.263 120.200 0.024 0.000 2.155 65 E HA 0.572 4.921 4.350 -0.000 0.000 0.264 65 E C -1.319 175.310 176.600 0.047 0.000 0.886 65 E CA -0.470 55.953 56.400 0.040 0.000 0.752 65 E CB 1.393 31.110 29.700 0.028 0.000 1.133 65 E HN 0.390 nan 8.360 nan 0.000 0.414 69 H N 0.803 119.875 119.070 0.003 0.000 2.658 69 H HA 0.474 5.030 4.556 -0.000 0.000 0.337 69 H C -0.113 175.217 175.328 0.003 0.000 1.009 69 H CA -0.509 55.541 56.048 0.003 0.000 1.231 69 H CB 1.454 31.218 29.762 0.004 0.000 1.508 69 H HN 0.044 nan 8.280 nan 0.000 0.517 70 K N 1.893 122.346 120.400 0.088 0.000 2.270 70 K HA 0.694 5.014 4.320 -0.000 0.000 0.276 70 K C -0.527 176.110 176.600 0.061 0.000 1.023 70 K CA -0.415 55.905 56.287 0.056 0.000 0.955 70 K CB 1.029 33.546 32.500 0.028 0.000 0.975 70 K HN 0.644 nan 8.250 nan 0.000 0.471 71 A N 3.215 126.062 122.820 0.045 0.000 2.488 71 A HA 0.647 4.967 4.320 -0.000 0.000 0.298 71 A C -1.569 176.033 177.584 0.030 0.000 1.044 71 A CA -0.703 51.355 52.037 0.037 0.000 0.693 71 A CB 0.935 19.955 19.000 0.034 0.000 1.272 71 A HN 0.756 nan 8.150 nan 0.000 0.402 72 I N 1.535 122.122 120.570 0.028 0.000 2.619 72 I HA 0.830 5.000 4.170 -0.000 0.000 0.292 72 I C 0.043 176.179 176.117 0.031 0.000 1.100 72 I CA 0.404 61.721 61.300 0.029 0.000 1.043 72 I CB 2.135 40.151 38.000 0.027 0.000 1.239 72 I HN 1.317 nan 8.210 nan 0.000 0.420 73 G N 3.436 112.258 108.800 0.037 0.000 2.321 73 G HA2 0.230 4.189 3.960 -0.000 0.000 0.296 73 G HA3 0.230 4.189 3.960 -0.000 0.000 0.296 73 G C -1.381 173.552 174.900 0.055 0.000 1.287 73 G CA -0.666 44.459 45.100 0.041 0.000 0.846 73 G HN 0.467 nan 8.290 nan 0.000 0.508 74 T N 0.386 114.974 114.554 0.056 0.000 2.794 74 T HA 0.527 4.876 4.350 -0.000 0.000 0.296 74 T C -0.197 174.547 174.700 0.074 0.000 0.949 74 T CA 0.058 62.202 62.100 0.072 0.000 1.101 74 T CB 1.140 70.045 68.868 0.061 0.000 0.905 74 T HN 0.563 nan 8.240 nan 0.000 0.516 75 V N 5.256 125.235 119.914 0.107 0.000 2.656 75 V HA 0.496 4.616 4.120 -0.000 0.000 0.307 75 V C -0.413 175.766 176.094 0.142 0.000 1.051 75 V CA -0.919 61.441 62.300 0.100 0.000 0.893 75 V CB 1.930 33.800 31.823 0.078 0.000 0.999 75 V HN 0.703 nan 8.190 nan 0.000 0.426 76 L N 4.842 126.125 121.223 0.101 0.000 2.296 76 L HA 0.642 4.982 4.340 -0.000 0.000 0.286 76 L C -0.629 176.287 176.870 0.077 0.000 1.023 76 L CA -0.793 54.105 54.840 0.098 0.000 0.812 76 L CB 1.756 43.852 42.059 0.062 0.000 1.223 76 L HN 0.296 nan 8.230 nan 0.000 0.421 77 V N 2.505 122.473 119.914 0.090 0.000 2.370 77 V HA 0.854 4.974 4.120 -0.000 0.000 0.283 77 V C 0.474 176.562 176.094 -0.011 0.000 1.023 77 V CA -0.139 62.181 62.300 0.034 0.000 0.857 77 V CB 1.154 33.015 31.823 0.064 0.000 0.985 77 V HN 0.970 nan 8.190 nan 0.000 0.443 78 G N 5.210 113.998 108.800 -0.019 0.000 2.663 78 G HA2 0.560 4.519 3.960 -0.000 0.000 0.299 78 G HA3 0.560 4.519 3.960 -0.000 0.000 0.299 78 G C -2.948 171.938 174.900 -0.023 0.000 1.372 78 G CA -0.748 44.337 45.100 -0.025 0.000 0.781 78 G HN 0.375 nan 8.290 nan 0.000 0.491 79 P HA 0.151 nan 4.420 nan 0.000 0.246 79 P C 0.489 177.781 177.300 -0.014 0.000 1.686 79 P CA 0.086 63.176 63.100 -0.017 0.000 0.867 79 P CB -0.793 30.899 31.700 -0.013 0.000 1.733 80 T N -0.676 113.870 114.554 -0.015 0.000 2.918 80 T HA 0.192 4.542 4.350 -0.000 0.000 0.302 80 T C -1.111 173.580 174.700 -0.014 0.000 1.045 80 T CA -1.352 60.739 62.100 -0.014 0.000 1.114 80 T CB 0.340 69.200 68.868 -0.015 0.000 0.965 80 T HN 0.058 nan 8.240 nan 0.000 0.540 81 P HA 0.142 nan 4.420 nan 0.000 0.224 81 P C 0.343 177.636 177.300 -0.011 0.000 1.157 81 P CA 0.363 63.456 63.100 -0.011 0.000 0.799 81 P CB 0.308 32.002 31.700 -0.010 0.000 0.809 82 V N -0.004 119.903 119.914 -0.012 0.000 3.078 82 V HA 0.401 4.521 4.120 -0.000 0.000 0.311 82 V C -1.144 174.943 176.094 -0.012 0.000 1.138 82 V CA -1.208 61.086 62.300 -0.011 0.000 1.007 82 V CB 2.262 34.080 31.823 -0.009 0.000 1.045 82 V HN -0.151 nan 8.190 nan 0.000 0.432 83 N N 3.976 122.669 118.700 -0.012 0.000 2.497 83 N HA 0.430 5.170 4.740 -0.000 0.000 0.271 83 N C -0.806 174.698 175.510 -0.009 0.000 1.142 83 N CA 0.250 53.293 53.050 -0.011 0.000 0.965 83 N CB 1.135 39.615 38.487 -0.012 0.000 1.077 83 N HN 0.549 nan 8.380 nan 0.000 0.462 84 I N 3.331 123.895 120.570 -0.009 0.000 2.418 84 I HA 0.288 4.458 4.170 -0.000 0.000 0.287 84 I C -0.207 175.907 176.117 -0.006 0.000 1.008 84 I CA -0.722 60.573 61.300 -0.009 0.000 1.104 84 I CB 1.539 39.532 38.000 -0.012 0.000 1.264 84 I HN 0.162 nan 8.210 nan 0.000 0.438 85 I N 5.464 126.030 120.570 -0.006 0.000 2.315 85 I HA 0.400 4.570 4.170 -0.000 0.000 0.291 85 I C 0.861 176.975 176.117 -0.006 0.000 1.006 85 I CA 0.064 61.361 61.300 -0.004 0.000 1.265 85 I CB 0.706 38.702 38.000 -0.006 0.000 1.387 85 I HN 0.615 nan 8.210 nan 0.000 0.475 86 G N 5.584 114.383 108.800 -0.002 0.000 2.642 86 G HA2 0.391 4.350 3.960 -0.000 0.000 0.291 86 G HA3 0.391 4.350 3.960 -0.000 0.000 0.291 86 G C 0.866 175.765 174.900 -0.002 0.000 1.345 86 G CA -0.542 44.556 45.100 -0.003 0.000 1.043 86 G HN 0.564 nan 8.290 nan 0.000 0.528 87 R N 0.139 120.638 120.500 -0.002 0.000 2.117 87 R HA -0.158 4.182 4.340 -0.000 0.000 0.243 87 R C 2.464 178.766 176.300 0.003 0.000 1.143 87 R CA 1.639 57.739 56.100 -0.001 0.000 0.968 87 R CB -0.206 30.095 30.300 0.000 0.000 0.863 87 R HN 0.706 nan 8.270 nan 0.000 0.444 88 N N 1.104 119.808 118.700 0.008 0.000 2.205 88 N HA -0.197 4.543 4.740 -0.000 0.000 0.186 88 N C 1.503 177.020 175.510 0.012 0.000 1.015 88 N CA 1.556 54.613 53.050 0.013 0.000 0.862 88 N CB -0.222 38.276 38.487 0.019 0.000 0.986 88 N HN 0.309 nan 8.380 nan 0.000 0.429 89 L N -0.448 120.780 121.223 0.009 0.000 2.500 89 L HA 0.240 4.580 4.340 -0.000 0.000 0.219 89 L C 2.443 179.313 176.870 -0.000 0.000 1.057 89 L CA -0.053 54.792 54.840 0.009 0.000 0.854 89 L CB -0.126 41.940 42.059 0.012 0.000 1.078 89 L HN -0.040 nan 8.230 nan 0.000 0.480 90 L N 0.373 121.592 121.223 -0.007 0.000 2.046 90 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 90 L C 2.873 179.732 176.870 -0.019 0.000 1.077 90 L CA 2.051 56.880 54.840 -0.019 0.000 0.747 90 L CB -1.013 41.034 42.059 -0.019 0.000 0.896 90 L HN 0.454 nan 8.230 nan 0.000 0.432 91 T N -3.072 111.477 114.554 -0.008 0.000 2.746 91 T HA -0.256 4.093 4.350 -0.000 0.000 0.267 91 T C 1.726 176.425 174.700 -0.000 0.000 1.039 91 T CA 1.108 63.205 62.100 -0.005 0.000 1.142 91 T CB -0.436 68.433 68.868 0.001 0.000 0.866 91 T HN 0.386 nan 8.240 nan 0.000 0.444 92 Q N 1.028 120.832 119.800 0.006 0.000 2.364 92 Q HA 0.058 4.398 4.340 -0.000 0.000 0.209 92 Q C 2.207 178.222 176.000 0.025 0.000 0.977 92 Q CA 1.242 57.056 55.803 0.017 0.000 0.885 92 Q CB -0.557 28.195 28.738 0.023 0.000 0.941 92 Q HN 0.881 nan 8.270 nan 0.000 0.464 93 I N -5.401 115.169 120.570 -0.001 0.000 4.018 93 I HA 0.423 4.593 4.170 -0.000 0.000 0.337 93 I C 0.881 176.961 176.117 -0.061 0.000 1.327 93 I CA 0.407 61.692 61.300 -0.024 0.000 1.100 93 I CB 0.549 38.477 38.000 -0.118 0.000 1.025 93 I HN 0.101 nan 8.210 nan 0.000 0.396 94 G N 1.400 110.180 108.800 -0.032 0.000 2.141 94 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.242 94 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.242 94 G C 0.287 175.158 174.900 -0.048 0.000 0.982 94 G CA 0.015 45.097 45.100 -0.030 0.000 0.662 94 G HN 0.551 nan 8.290 nan 0.000 0.527 95 C N 2.516 121.780 119.300 -0.059 0.000 2.632 95 C HA 0.713 5.173 4.460 -0.000 0.000 0.415 95 C C 1.237 176.209 174.990 -0.030 0.000 1.332 95 C CA 1.011 59.997 59.018 -0.053 0.000 1.874 95 C CB -0.629 27.074 27.740 -0.061 0.000 2.596 95 C HN 1.070 nan 8.230 nan 0.000 0.590 96 T N 4.616 119.156 114.554 -0.023 0.000 2.901 96 T HA 0.613 4.963 4.350 -0.000 0.000 0.293 96 T C -0.900 173.800 174.700 0.000 0.000 1.084 96 T CA -0.834 61.259 62.100 -0.012 0.000 1.008 96 T CB 1.023 69.881 68.868 -0.017 0.000 1.170 96 T HN 0.582 nan 8.240 nan 0.000 0.509 97 L N 1.925 123.160 121.223 0.020 0.000 2.295 97 L HA 0.566 4.905 4.340 -0.000 0.000 0.285 97 L C -0.516 176.395 176.870 0.068 0.000 1.035 97 L CA -0.807 54.068 54.840 0.059 0.000 0.806 97 L CB 1.162 43.286 42.059 0.108 0.000 1.214 97 L HN 0.723 nan 8.230 nan 0.000 0.426 98 N N 3.215 121.966 118.700 0.085 0.000 2.258 98 N HA 0.748 5.488 4.740 -0.000 0.000 0.299 98 N C -1.117 174.498 175.510 0.174 0.000 1.047 98 N CA -0.467 52.610 53.050 0.045 0.000 0.814 98 N CB 2.069 40.558 38.487 0.003 0.000 1.413 98 N HN 0.387 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.927 119.950 -0.038 0.000 2.286 99 F HA 0.000 4.528 4.527 0.002 0.000 0.279 99 F CA 0.000 57.976 58.000 -0.040 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.048 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574