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 2bpz_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG 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 0.013 0.000 1.155 1 P CA 0.000 63.116 63.100 0.027 0.000 0.800 1 P CB 0.000 31.719 31.700 0.031 0.000 0.726 2 Q N 1.175 120.985 119.800 0.017 0.000 2.394 2 Q HA 0.581 4.923 4.340 0.002 0.000 0.259 2 Q C -0.930 175.080 176.000 0.016 0.000 1.021 2 Q CA -0.584 55.227 55.803 0.013 0.000 0.805 2 Q CB 0.638 29.386 28.738 0.017 0.000 1.226 2 Q HN 0.370 nan 8.270 nan 0.000 0.476 3 I N 3.802 124.376 120.570 0.007 0.000 2.353 3 I HA 0.278 4.449 4.170 0.002 0.000 0.293 3 I C 0.588 176.702 176.117 -0.005 0.000 0.992 3 I CA -0.650 60.655 61.300 0.009 0.000 1.268 3 I CB 1.600 39.601 38.000 0.001 0.000 1.387 3 I HN 0.649 nan 8.210 nan 0.000 0.478 4 T N 3.508 118.067 114.554 0.008 0.000 2.927 4 T HA 0.405 4.756 4.350 0.002 0.000 0.281 4 T C 0.228 174.882 174.700 -0.077 0.000 0.998 4 T CA -0.760 61.312 62.100 -0.047 0.000 1.019 4 T CB 1.688 70.567 68.868 0.019 0.000 1.061 4 T HN 0.254 nan 8.240 nan 0.000 0.518 5 L N 0.808 121.899 121.223 -0.220 0.000 2.848 5 L HA 0.394 4.736 4.340 0.002 0.000 0.240 5 L C 0.972 177.751 176.870 -0.151 0.000 1.232 5 L CA -0.576 54.157 54.840 -0.178 0.000 1.031 5 L CB -1.500 40.438 42.059 -0.201 0.000 1.338 5 L HN 0.787 nan 8.230 nan 0.000 0.509 6 W N -0.190 121.107 121.300 -0.005 0.000 2.418 6 W HA -0.040 4.621 4.660 0.002 0.000 0.292 6 W C 1.061 177.576 176.519 -0.007 0.000 1.213 6 W CA 0.020 57.361 57.345 -0.006 0.000 1.283 6 W CB 0.268 29.726 29.460 -0.003 0.000 1.119 6 W HN 0.146 nan 8.180 nan 0.000 0.542 7 Q N -0.874 119.057 119.800 0.217 0.000 2.495 7 Q HA 0.376 4.717 4.340 0.002 0.000 0.283 7 Q C -0.312 175.726 176.000 0.064 0.000 1.097 7 Q CA -0.921 54.955 55.803 0.121 0.000 0.836 7 Q CB 0.979 29.780 28.738 0.105 0.000 1.426 7 Q HN -0.154 nan 8.270 nan 0.000 0.459 8 R N 2.041 122.566 120.500 0.041 0.000 2.522 8 R HA 0.125 4.467 4.340 0.002 0.000 0.284 8 R C -1.908 174.403 176.300 0.017 0.000 1.032 8 R CA -1.093 55.018 56.100 0.019 0.000 1.049 8 R CB 0.016 30.324 30.300 0.013 0.000 0.956 8 R HN 0.385 nan 8.270 nan 0.000 0.422 9 P HA 0.067 nan 4.420 nan 0.000 0.244 9 P C -0.795 176.507 177.300 0.003 0.000 1.769 9 P CA -0.017 63.085 63.100 0.004 0.000 1.102 9 P CB 0.266 31.961 31.700 -0.008 0.000 1.937 10 L N 3.707 124.935 121.223 0.009 0.000 2.312 10 L HA 0.419 4.761 4.340 0.002 0.000 0.281 10 L C 0.929 177.804 176.870 0.009 0.000 1.070 10 L CA -0.610 54.234 54.840 0.007 0.000 0.805 10 L CB 1.491 43.555 42.059 0.008 0.000 1.174 10 L HN 0.128 nan 8.230 nan 0.000 0.434 11 V N -0.186 119.732 119.914 0.007 0.000 3.141 11 V HA 0.739 4.860 4.120 0.002 0.000 0.312 11 V C -0.001 176.099 176.094 0.010 0.000 1.157 11 V CA -0.734 61.572 62.300 0.010 0.000 1.041 11 V CB 1.907 33.735 31.823 0.008 0.000 1.071 11 V HN 0.727 nan 8.190 nan 0.000 0.441 12 T N 3.969 118.532 114.554 0.014 0.000 2.767 12 T HA 0.701 5.052 4.350 0.002 0.000 0.288 12 T C -0.051 174.658 174.700 0.015 0.000 0.963 12 T CA -0.016 62.092 62.100 0.013 0.000 1.019 12 T CB 0.588 69.464 68.868 0.013 0.000 0.923 12 T HN 0.968 nan 8.240 nan 0.000 0.468 13 I N -0.226 120.350 120.570 0.010 0.000 2.693 13 I HA 0.732 4.903 4.170 0.002 0.000 0.303 13 I C -0.620 175.501 176.117 0.007 0.000 1.025 13 I CA -1.131 60.176 61.300 0.011 0.000 1.086 13 I CB 2.114 40.119 38.000 0.007 0.000 1.268 13 I HN 0.349 nan 8.210 nan 0.000 0.440 14 K N 6.427 126.832 120.400 0.007 0.000 2.323 14 K HA 0.659 4.980 4.320 0.002 0.000 0.259 14 K C -1.851 174.747 176.600 -0.003 0.000 0.947 14 K CA -0.743 55.545 56.287 0.001 0.000 0.819 14 K CB 2.233 34.734 32.500 0.003 0.000 1.109 14 K HN 0.878 nan 8.250 nan 0.000 0.429 15 I N 2.256 122.819 120.570 -0.011 0.000 2.644 15 I HA 0.287 4.458 4.170 0.002 0.000 0.291 15 I C 0.240 176.339 176.117 -0.030 0.000 1.180 15 I CA 0.076 61.363 61.300 -0.020 0.000 1.040 15 I CB 1.745 39.730 38.000 -0.024 0.000 1.255 15 I HN 0.889 nan 8.210 nan 0.000 0.422 16 G N 4.748 113.527 108.800 -0.035 0.000 2.305 16 G HA2 -0.135 3.826 3.960 0.002 0.000 0.287 16 G HA3 -0.135 3.826 3.960 0.002 0.000 0.287 16 G C 1.053 175.936 174.900 -0.029 0.000 1.036 16 G CA 0.605 45.680 45.100 -0.040 0.000 0.887 16 G HN 2.142 nan 8.290 nan 0.000 0.505 17 G N -2.111 106.677 108.800 -0.020 0.000 2.184 17 G HA2 -0.259 3.702 3.960 0.002 0.000 0.264 17 G HA3 -0.259 3.702 3.960 0.002 0.000 0.264 17 G C 0.227 175.119 174.900 -0.014 0.000 0.975 17 G CA 1.179 46.270 45.100 -0.015 0.000 0.642 17 G HN 1.214 nan 8.290 nan 0.000 0.536 18 Q N -0.574 119.216 119.800 -0.017 0.000 2.312 18 Q HA 0.709 5.051 4.340 0.002 0.000 0.263 18 Q C -0.081 175.913 176.000 -0.011 0.000 0.995 18 Q CA -0.735 55.060 55.803 -0.014 0.000 0.853 18 Q CB 2.017 30.743 28.738 -0.019 0.000 1.300 18 Q HN 0.300 nan 8.270 nan 0.000 0.448 19 L N 2.845 124.064 121.223 -0.007 0.000 2.264 19 L HA 0.471 4.813 4.340 0.002 0.000 0.289 19 L C -0.297 176.570 176.870 -0.004 0.000 1.044 19 L CA -0.228 54.609 54.840 -0.004 0.000 0.807 19 L CB 0.738 42.796 42.059 -0.001 0.000 1.192 19 L HN 0.448 nan 8.230 nan 0.000 0.425 20 K N 2.415 122.813 120.400 -0.004 0.000 2.400 20 K HA 0.490 4.811 4.320 0.002 0.000 0.246 20 K C -1.085 175.514 176.600 -0.001 0.000 0.995 20 K CA -0.859 55.426 56.287 -0.004 0.000 0.840 20 K CB 2.699 35.195 32.500 -0.007 0.000 1.293 20 K HN 0.399 nan 8.250 nan 0.000 0.445 21 E N 0.663 120.863 120.200 -0.001 0.000 2.179 21 E HA 0.595 4.947 4.350 0.002 0.000 0.275 21 E C -1.607 174.992 176.600 -0.000 0.000 0.945 21 E CA -0.652 55.748 56.400 0.001 0.000 0.792 21 E CB 1.532 31.233 29.700 0.002 0.000 1.125 21 E HN 0.626 nan 8.360 nan 0.000 0.397 22 A N 4.188 127.008 122.820 0.000 0.000 2.556 22 A HA 0.505 4.827 4.320 0.002 0.000 0.294 22 A C -1.535 176.048 177.584 -0.003 0.000 1.091 22 A CA -0.730 51.306 52.037 -0.002 0.000 0.704 22 A CB 1.190 20.189 19.000 -0.003 0.000 1.300 22 A HN 0.664 nan 8.150 nan 0.000 0.406 23 L N 1.310 122.530 121.223 -0.006 0.000 2.312 23 L HA 0.427 4.768 4.340 0.002 0.000 0.281 23 L C -0.827 176.036 176.870 -0.011 0.000 1.070 23 L CA -0.659 54.176 54.840 -0.008 0.000 0.805 23 L CB 1.033 43.086 42.059 -0.010 0.000 1.174 23 L HN 0.653 nan 8.230 nan 0.000 0.434 24 L N 4.383 125.598 121.223 -0.013 0.000 2.312 24 L HA 0.210 4.551 4.340 0.002 0.000 0.287 24 L C -0.446 176.412 176.870 -0.020 0.000 1.091 24 L CA -0.146 54.684 54.840 -0.017 0.000 0.846 24 L CB 0.376 42.423 42.059 -0.020 0.000 1.219 24 L HN 0.483 nan 8.230 nan 0.000 0.439 25 D N 1.852 122.240 120.400 -0.019 0.000 2.427 25 D HA 0.101 4.742 4.640 0.002 0.000 0.226 25 D C 1.289 177.576 176.300 -0.022 0.000 1.076 25 D CA -0.307 53.680 54.000 -0.022 0.000 0.849 25 D CB 1.553 42.339 40.800 -0.022 0.000 1.052 25 D HN 0.553 nan 8.370 nan 0.000 0.515 26 T N -0.139 114.401 114.554 -0.024 0.000 2.995 26 T HA 0.016 4.367 4.350 0.002 0.000 0.269 26 T C 1.699 176.387 174.700 -0.021 0.000 1.091 26 T CA 0.667 62.755 62.100 -0.020 0.000 1.128 26 T CB 0.083 68.939 68.868 -0.019 0.000 0.891 26 T HN 0.298 nan 8.240 nan 0.000 0.492 27 G N 0.731 109.515 108.800 -0.027 0.000 2.880 27 G HA2 0.483 4.444 3.960 0.002 0.000 0.209 27 G HA3 0.483 4.444 3.960 0.002 0.000 0.209 27 G C 0.502 175.385 174.900 -0.028 0.000 1.157 27 G CA 0.044 45.127 45.100 -0.028 0.000 0.779 27 G HN 0.808 nan 8.290 nan 0.000 0.539 28 A N 0.594 123.398 122.820 -0.026 0.000 2.260 28 A HA 0.519 4.840 4.320 0.002 0.000 0.308 28 A C 0.698 178.271 177.584 -0.017 0.000 1.254 28 A CA -0.459 51.562 52.037 -0.025 0.000 0.874 28 A CB 0.734 19.719 19.000 -0.025 0.000 1.153 28 A HN 0.057 nan 8.150 nan 0.000 0.527 29 D N 1.069 121.460 120.400 -0.015 0.000 2.123 29 D HA -0.049 4.593 4.640 0.002 0.000 0.200 29 D C 0.177 176.476 176.300 -0.001 0.000 0.976 29 D CA 1.448 55.444 54.000 -0.006 0.000 0.831 29 D CB 0.206 41.004 40.800 -0.003 0.000 0.974 29 D HN 0.652 nan 8.370 nan 0.000 0.469 30 D N -0.236 120.162 120.400 -0.002 0.000 2.442 30 D HA 0.252 4.894 4.640 0.002 0.000 0.254 30 D C -0.325 175.977 176.300 0.004 0.000 1.069 30 D CA -0.238 53.766 54.000 0.006 0.000 1.017 30 D CB 1.545 42.352 40.800 0.011 0.000 1.172 30 D HN -0.234 nan 8.370 nan 0.000 0.561 31 T N 0.746 115.307 114.554 0.012 0.000 2.756 31 T HA 0.391 4.742 4.350 0.002 0.000 0.290 31 T C -0.212 174.498 174.700 0.016 0.000 0.985 31 T CA -0.508 61.599 62.100 0.011 0.000 0.955 31 T CB 0.853 69.731 68.868 0.016 0.000 0.930 31 T HN 0.042 nan 8.240 nan 0.000 0.451 32 V N 5.412 125.330 119.914 0.006 0.000 2.448 32 V HA 0.580 4.702 4.120 0.002 0.000 0.295 32 V C -0.682 175.414 176.094 0.004 0.000 1.025 32 V CA -0.900 61.404 62.300 0.007 0.000 0.859 32 V CB 1.524 33.344 31.823 -0.006 0.000 0.988 32 V HN 0.565 nan 8.190 nan 0.000 0.431 33 L N 3.194 124.422 121.223 0.009 0.000 2.323 33 L HA 0.573 4.914 4.340 0.002 0.000 0.265 33 L C 0.300 177.168 176.870 -0.003 0.000 1.012 33 L CA -0.572 54.269 54.840 0.001 0.000 0.820 33 L CB 1.942 44.002 42.059 0.001 0.000 1.334 33 L HN 0.654 nan 8.230 nan 0.000 0.427 34 E N 1.029 121.223 120.200 -0.009 0.000 2.390 34 E HA 0.084 4.436 4.350 0.002 0.000 0.261 34 E C -0.489 176.102 176.600 -0.016 0.000 1.076 34 E CA -0.577 55.815 56.400 -0.013 0.000 0.905 34 E CB 0.397 30.088 29.700 -0.014 0.000 0.984 34 E HN 0.290 nan 8.360 nan 0.000 0.427 35 E N 2.320 122.508 120.200 -0.021 0.000 2.966 35 E HA -0.122 4.230 4.350 0.002 0.000 0.254 35 E C -0.090 176.494 176.600 -0.027 0.000 0.923 35 E CA 1.154 57.538 56.400 -0.027 0.000 0.960 35 E CB -0.093 29.589 29.700 -0.031 0.000 0.901 35 E HN 0.425 nan 8.360 nan 0.000 0.525 36 M N -0.725 118.856 119.600 -0.031 0.000 2.790 36 M HA 0.327 4.808 4.480 0.002 0.000 0.272 36 M C -1.003 175.262 176.300 -0.058 0.000 1.168 36 M CA -0.971 54.303 55.300 -0.043 0.000 0.829 36 M CB 1.752 34.321 32.600 -0.052 0.000 1.675 36 M HN 0.127 nan 8.290 nan 0.000 0.505 37 S N 1.648 117.307 115.700 -0.067 0.000 2.457 37 S HA 0.804 5.275 4.470 0.002 0.000 0.289 37 S C -0.774 173.717 174.600 -0.182 0.000 1.163 37 S CA -0.721 57.432 58.200 -0.077 0.000 1.078 37 S CB 0.718 63.904 63.200 -0.024 0.000 0.987 37 S HN 0.662 nan 8.310 nan 0.000 0.482 38 L N 3.789 124.780 121.223 -0.387 0.000 2.362 38 L HA 0.606 4.948 4.340 0.002 0.000 0.271 38 L C -2.119 174.528 176.870 -0.372 0.000 1.002 38 L CA -2.443 52.057 54.840 -0.567 0.000 0.818 38 L CB 2.305 43.662 42.059 -1.170 0.000 1.298 38 L HN 0.516 nan 8.230 nan 0.000 0.420 39 P HA 0.361 nan 4.420 nan 0.000 0.274 39 P C -0.058 177.300 177.300 0.096 0.000 1.237 39 P CA 0.238 63.337 63.100 -0.002 0.000 0.793 39 P CB 1.279 32.975 31.700 -0.007 0.000 0.977 40 G N 0.498 109.400 108.800 0.171 0.000 2.661 40 G HA2 -0.074 3.888 3.960 0.002 0.000 0.685 40 G HA3 -0.074 3.888 3.960 0.002 0.000 0.685 40 G C -0.920 174.169 174.900 0.315 0.000 1.298 40 G CA -0.865 44.364 45.100 0.216 0.000 0.855 40 G HN 0.670 nan 8.290 nan 0.000 0.560 41 R N -0.322 120.289 120.500 0.185 0.000 2.532 41 R HA 0.641 4.982 4.340 0.002 0.000 0.272 41 R C 0.422 176.737 176.300 0.025 0.000 1.032 41 R CA -0.486 55.640 56.100 0.043 0.000 1.089 41 R CB 0.756 30.995 30.300 -0.101 0.000 1.098 41 R HN 0.766 nan 8.270 nan 0.000 0.526 42 W N 0.548 121.730 121.300 -0.196 0.000 2.850 42 W HA 0.647 5.308 4.660 0.002 0.000 0.349 42 W C -0.801 175.588 176.519 -0.216 0.000 1.133 42 W CA -0.982 56.126 57.345 -0.395 0.000 1.117 42 W CB 0.517 29.498 29.460 -0.798 0.000 1.442 42 W HN 0.256 nan 8.180 nan 0.000 0.575 43 K N 1.773 122.251 120.400 0.129 0.000 2.443 43 K HA 0.507 4.828 4.320 0.002 0.000 0.252 43 K C -2.847 173.888 176.600 0.225 0.000 0.933 43 K CA -2.045 54.291 56.287 0.082 0.000 0.792 43 K CB 1.922 34.434 32.500 0.019 0.000 1.185 43 K HN -0.031 nan 8.250 nan 0.000 0.425 44 P HA 0.205 nan 4.420 nan 0.000 0.271 44 P C -1.480 175.886 177.300 0.109 0.000 1.216 44 P CA -0.261 62.970 63.100 0.218 0.000 0.776 44 P CB 0.785 32.611 31.700 0.209 0.000 0.881 45 K N 2.283 122.732 120.400 0.082 0.000 2.551 45 K HA 0.560 4.881 4.320 0.002 0.000 0.269 45 K C -1.431 175.217 176.600 0.080 0.000 0.949 45 K CA -0.695 55.635 56.287 0.071 0.000 0.849 45 K CB 1.351 33.889 32.500 0.062 0.000 1.411 45 K HN 0.314 nan 8.250 nan 0.000 0.432 46 M N 4.726 124.392 119.600 0.110 0.000 2.243 46 M HA 0.422 4.904 4.480 0.002 0.000 0.324 46 M C -0.629 175.832 176.300 0.269 0.000 1.031 46 M CA -0.733 54.681 55.300 0.190 0.000 0.949 46 M CB 0.895 33.601 32.600 0.176 0.000 1.615 46 M HN 0.556 nan 8.290 nan 0.000 0.430 47 I N 0.027 120.726 120.570 0.215 0.000 2.608 47 I HA 1.027 5.198 4.170 0.002 0.000 0.295 47 I C 0.040 175.993 176.117 -0.273 0.000 1.049 47 I CA -0.594 60.731 61.300 0.042 0.000 1.063 47 I CB 2.278 40.268 38.000 -0.017 0.000 1.248 47 I HN 0.632 nan 8.210 nan 0.000 0.424 48 G N 1.667 109.989 108.800 -0.798 0.000 3.015 48 G HA2 0.922 4.883 3.960 0.002 0.000 0.281 48 G HA3 0.922 4.883 3.960 0.002 0.000 0.281 48 G C -0.793 173.719 174.900 -0.647 0.000 1.386 48 G CA -0.599 43.704 45.100 -1.328 0.000 0.959 48 G HN 1.165 nan 8.290 nan 0.000 0.522 49 G N -1.323 107.176 108.800 -0.501 0.000 2.393 49 G HA2 0.531 4.493 3.960 0.002 0.000 0.264 49 G HA3 0.531 4.493 3.960 0.002 0.000 0.264 49 G C -0.962 173.837 174.900 -0.168 0.000 1.221 49 G CA -0.082 44.867 45.100 -0.251 0.000 0.912 49 G HN 1.516 nan 8.290 nan 0.000 0.483 50 I N -0.655 119.855 120.570 -0.101 0.000 2.556 50 I HA 0.591 4.762 4.170 0.002 0.000 0.284 50 I C 1.273 177.357 176.117 -0.056 0.000 1.114 50 I CA 1.537 62.800 61.300 -0.061 0.000 1.418 50 I CB 1.051 39.025 38.000 -0.042 0.000 1.394 50 I HN 2.190 nan 8.210 nan 0.000 0.552 51 G N 2.609 111.391 108.800 -0.030 0.000 2.254 51 G HA2 0.224 4.186 3.960 0.002 0.000 0.225 51 G HA3 0.224 4.186 3.960 0.002 0.000 0.225 51 G C 0.859 175.761 174.900 0.002 0.000 1.003 51 G CA -0.209 44.882 45.100 -0.016 0.000 0.622 51 G HN 2.390 nan 8.290 nan 0.000 0.507 52 G N -1.167 107.624 108.800 -0.016 0.000 2.306 52 G HA2 0.407 4.368 3.960 0.002 0.000 0.262 52 G HA3 0.407 4.368 3.960 0.002 0.000 0.262 52 G C -0.642 174.231 174.900 -0.045 0.000 1.263 52 G CA -0.130 45.010 45.100 0.065 0.000 1.088 52 G HN 1.087 nan 8.290 nan 0.000 0.489 53 F N 0.701 120.649 119.950 -0.002 0.000 2.470 53 F HA 0.837 5.364 4.527 -0.001 0.000 0.329 53 F C 0.992 176.790 175.800 -0.004 0.000 1.072 53 F CA -0.274 57.724 58.000 -0.002 0.000 0.989 53 F CB 1.826 40.825 39.000 -0.001 0.000 1.193 53 F HN 0.646 nan 8.300 nan 0.000 0.481 54 I N -0.619 120.046 120.570 0.159 0.000 2.769 54 I HA 0.535 4.707 4.170 0.002 0.000 0.298 54 I C -1.134 175.037 176.117 0.090 0.000 1.128 54 I CA -1.167 60.187 61.300 0.088 0.000 1.031 54 I CB 2.063 40.078 38.000 0.025 0.000 1.235 54 I HN 0.217 nan 8.210 nan 0.000 0.423 55 K N 4.141 124.575 120.400 0.056 0.000 2.234 55 K HA 0.618 4.940 4.320 0.002 0.000 0.282 55 K C -0.705 175.895 176.600 0.000 0.000 1.039 55 K CA -0.233 56.076 56.287 0.037 0.000 0.928 55 K CB 1.611 34.124 32.500 0.023 0.000 1.039 55 K HN 0.692 nan 8.250 nan 0.000 0.470 56 V N 1.081 120.993 119.914 -0.004 0.000 3.158 56 V HA 0.663 4.785 4.120 0.002 0.000 0.311 56 V C -0.634 175.415 176.094 -0.075 0.000 1.181 56 V CA -1.248 61.028 62.300 -0.039 0.000 1.054 56 V CB 1.975 33.793 31.823 -0.008 0.000 1.085 56 V HN 0.664 nan 8.190 nan 0.000 0.446 57 R N 1.327 121.743 120.500 -0.139 0.000 2.387 57 R HA 0.486 4.827 4.340 0.002 0.000 0.314 57 R C -0.872 175.345 176.300 -0.138 0.000 0.958 57 R CA -0.479 55.482 56.100 -0.232 0.000 0.846 57 R CB 2.043 31.949 30.300 -0.655 0.000 1.147 57 R HN 0.903 nan 8.270 nan 0.000 0.447 58 Q N 3.738 123.502 119.800 -0.060 0.000 2.377 58 Q HA 0.177 4.518 4.340 0.002 0.000 0.249 58 Q C -1.370 174.605 176.000 -0.041 0.000 1.005 58 Q CA -0.368 55.431 55.803 -0.005 0.000 0.912 58 Q CB 0.568 29.329 28.738 0.039 0.000 1.223 58 Q HN 0.513 nan 8.270 nan 0.000 0.459 59 Y N 2.534 122.900 120.300 0.111 0.000 2.328 59 Y HA 0.278 4.829 4.550 0.002 0.000 0.337 59 Y C 0.056 175.999 175.900 0.072 0.000 1.008 59 Y CA -0.599 57.566 58.100 0.109 0.000 1.129 59 Y CB 1.291 39.804 38.460 0.088 0.000 1.185 59 Y HN 0.575 nan 8.280 nan 0.000 0.476 60 D N 2.212 122.735 120.400 0.206 0.000 2.277 60 D HA 0.170 4.811 4.640 0.002 0.000 0.250 60 D C -0.477 175.890 176.300 0.112 0.000 1.032 60 D CA -0.387 53.689 54.000 0.127 0.000 0.947 60 D CB 1.152 42.003 40.800 0.085 0.000 1.159 60 D HN 0.559 nan 8.370 nan 0.000 0.460 61 Q N 0.084 119.931 119.800 0.078 0.000 2.448 61 Q HA -0.171 4.170 4.340 0.002 0.000 0.356 61 Q C -0.591 175.442 176.000 0.054 0.000 1.430 61 Q CA 0.395 56.233 55.803 0.058 0.000 1.011 61 Q CB -0.784 27.983 28.738 0.049 0.000 1.203 61 Q HN 0.322 nan 8.270 nan 0.000 0.351 62 I N 0.756 121.357 120.570 0.051 0.000 2.607 62 I HA 0.402 4.573 4.170 0.002 0.000 0.305 62 I C 0.281 176.411 176.117 0.021 0.000 0.995 62 I CA -0.960 60.358 61.300 0.030 0.000 1.148 62 I CB 1.478 39.492 38.000 0.023 0.000 1.323 62 I HN 0.277 nan 8.210 nan 0.000 0.461 63 L N 6.365 127.594 121.223 0.009 0.000 2.282 63 L HA 0.579 4.920 4.340 0.002 0.000 0.288 63 L C -0.935 175.938 176.870 0.006 0.000 1.033 63 L CA -0.201 54.645 54.840 0.010 0.000 0.807 63 L CB 1.063 43.127 42.059 0.008 0.000 1.209 63 L HN 0.446 nan 8.230 nan 0.000 0.423 64 I N 4.293 124.871 120.570 0.013 0.000 2.545 64 I HA 0.325 4.496 4.170 0.002 0.000 0.292 64 I C -0.338 175.793 176.117 0.022 0.000 1.040 64 I CA -0.588 60.719 61.300 0.012 0.000 1.068 64 I CB 2.636 40.643 38.000 0.012 0.000 1.251 64 I HN 0.612 nan 8.210 nan 0.000 0.424 65 E N 6.849 127.062 120.200 0.021 0.000 2.055 65 E HA 0.427 4.778 4.350 0.002 0.000 0.274 65 E C -1.003 175.623 176.600 0.042 0.000 0.949 65 E CA -0.512 55.908 56.400 0.034 0.000 0.775 65 E CB 0.914 30.628 29.700 0.022 0.000 1.097 65 E HN 0.443 nan 8.360 nan 0.000 0.404 66 I N 4.440 125.048 120.570 0.063 0.000 2.287 66 I HA 0.125 4.296 4.170 0.002 0.000 0.290 66 I C 0.049 176.228 176.117 0.102 0.000 1.069 66 I CA -0.640 60.693 61.300 0.056 0.000 1.237 66 I CB 0.788 38.805 38.000 0.028 0.000 1.418 66 I HN 0.709 nan 8.210 nan 0.000 0.481 67 C N 5.706 125.057 119.300 0.084 0.000 4.300 67 C HA -0.171 4.290 4.460 0.002 0.000 0.304 67 C C 1.684 176.773 174.990 0.166 0.000 1.367 67 C CA 0.740 59.825 59.018 0.112 0.000 2.032 67 C CB -2.293 25.514 27.740 0.112 0.000 1.285 67 C HN 1.263 nan 8.230 nan 0.000 0.737 68 G N -0.930 107.922 108.800 0.086 0.000 2.320 68 G HA2 -0.272 3.689 3.960 0.002 0.000 0.242 68 G HA3 -0.272 3.689 3.960 0.002 0.000 0.242 68 G C -0.196 174.688 174.900 -0.026 0.000 1.033 68 G CA 0.700 45.806 45.100 0.010 0.000 0.620 68 G HN 0.895 nan 8.290 nan 0.000 0.517 69 H N 1.924 120.995 119.070 0.002 0.000 2.767 69 H HA 0.554 5.112 4.556 0.003 0.000 0.316 69 H C 0.710 176.039 175.328 0.002 0.000 1.059 69 H CA 0.283 56.332 56.048 0.002 0.000 1.461 69 H CB 0.750 30.514 29.762 0.003 0.000 1.475 69 H HN 0.322 nan 8.280 nan 0.000 0.531 70 K N 1.949 122.404 120.400 0.092 0.000 2.144 70 K HA 0.696 5.018 4.320 0.002 0.000 0.270 70 K C -0.502 176.137 176.600 0.064 0.000 1.005 70 K CA -0.652 55.670 56.287 0.058 0.000 0.932 70 K CB 1.385 33.902 32.500 0.029 0.000 1.021 70 K HN 0.665 nan 8.250 nan 0.000 0.462 71 A N 2.724 125.572 122.820 0.046 0.000 2.549 71 A HA 0.635 4.956 4.320 0.002 0.000 0.297 71 A C -1.363 176.238 177.584 0.028 0.000 1.061 71 A CA -0.809 51.250 52.037 0.037 0.000 0.690 71 A CB 1.111 20.132 19.000 0.034 0.000 1.287 71 A HN 0.478 nan 8.150 nan 0.000 0.402 72 I N 0.791 121.377 120.570 0.027 0.000 2.509 72 I HA 0.857 5.029 4.170 0.002 0.000 0.293 72 I C 0.569 176.703 176.117 0.028 0.000 1.020 72 I CA -0.127 61.188 61.300 0.026 0.000 1.088 72 I CB 1.054 39.069 38.000 0.025 0.000 1.267 72 I HN 1.145 nan 8.210 nan 0.000 0.430 73 G N 3.412 112.232 108.800 0.033 0.000 2.320 73 G HA2 0.323 4.284 3.960 0.002 0.000 0.296 73 G HA3 0.323 4.284 3.960 0.002 0.000 0.296 73 G C -1.359 173.571 174.900 0.051 0.000 1.306 73 G CA -0.569 44.553 45.100 0.037 0.000 0.836 73 G HN 0.416 nan 8.290 nan 0.000 0.517 74 T N 0.177 114.763 114.554 0.053 0.000 2.884 74 T HA 0.521 4.872 4.350 0.002 0.000 0.298 74 T C -0.208 174.537 174.700 0.074 0.000 0.998 74 T CA 0.008 62.151 62.100 0.071 0.000 1.124 74 T CB 1.342 70.246 68.868 0.060 0.000 0.931 74 T HN 0.649 nan 8.240 nan 0.000 0.531 75 V N 4.902 124.882 119.914 0.109 0.000 2.577 75 V HA 0.400 4.521 4.120 0.002 0.000 0.303 75 V C -0.388 175.795 176.094 0.148 0.000 1.042 75 V CA -0.872 61.491 62.300 0.106 0.000 0.872 75 V CB 1.666 33.542 31.823 0.088 0.000 0.998 75 V HN 0.713 nan 8.190 nan 0.000 0.423 76 L N 5.286 126.567 121.223 0.097 0.000 2.275 76 L HA 0.650 4.991 4.340 0.002 0.000 0.288 76 L C -0.501 176.415 176.870 0.077 0.000 1.046 76 L CA -0.733 54.157 54.840 0.084 0.000 0.805 76 L CB 1.664 43.749 42.059 0.043 0.000 1.193 76 L HN 0.321 nan 8.230 nan 0.000 0.426 77 V N 2.542 122.511 119.914 0.092 0.000 2.398 77 V HA 0.912 5.033 4.120 0.002 0.000 0.286 77 V C 0.472 176.560 176.094 -0.011 0.000 1.026 77 V CA -0.134 62.201 62.300 0.059 0.000 0.868 77 V CB 1.282 33.185 31.823 0.134 0.000 0.982 77 V HN 1.002 nan 8.190 nan 0.000 0.443 78 G N 5.111 113.900 108.800 -0.018 0.000 2.490 78 G HA2 0.456 4.417 3.960 0.002 0.000 0.308 78 G HA3 0.456 4.417 3.960 0.002 0.000 0.308 78 G C -3.102 171.782 174.900 -0.027 0.000 1.286 78 G CA -0.533 44.545 45.100 -0.036 0.000 0.825 78 G HN 0.396 nan 8.290 nan 0.000 0.479 79 P HA 0.192 nan 4.420 nan 0.000 0.226 79 P C 0.026 177.317 177.300 -0.016 0.000 1.783 79 P CA 0.357 63.445 63.100 -0.019 0.000 0.980 79 P CB 0.001 31.691 31.700 -0.016 0.000 1.967 80 T N 2.149 116.693 114.554 -0.016 0.000 2.909 80 T HA 0.316 4.667 4.350 0.002 0.000 0.286 80 T C -1.046 173.645 174.700 -0.015 0.000 1.002 80 T CA -2.073 60.017 62.100 -0.017 0.000 1.074 80 T CB 0.851 69.708 68.868 -0.017 0.000 0.984 80 T HN 0.085 nan 8.240 nan 0.000 0.495 81 P HA 0.123 nan 4.420 nan 0.000 0.225 81 P C 0.153 177.446 177.300 -0.012 0.000 1.156 81 P CA 0.419 63.511 63.100 -0.013 0.000 0.787 81 P CB 0.318 32.009 31.700 -0.014 0.000 0.802 82 V N 0.029 119.935 119.914 -0.013 0.000 3.048 82 V HA 0.319 4.441 4.120 0.002 0.000 0.303 82 V C -1.423 174.664 176.094 -0.011 0.000 1.214 82 V CA -1.084 61.210 62.300 -0.011 0.000 0.984 82 V CB 2.246 34.062 31.823 -0.010 0.000 1.054 82 V HN -0.148 nan 8.190 nan 0.000 0.430 83 N N 4.554 123.248 118.700 -0.009 0.000 2.475 83 N HA 0.412 5.154 4.740 0.002 0.000 0.267 83 N C -0.513 174.992 175.510 -0.008 0.000 1.169 83 N CA 0.228 53.273 53.050 -0.008 0.000 0.947 83 N CB 1.056 39.539 38.487 -0.007 0.000 1.061 83 N HN 0.716 nan 8.380 nan 0.000 0.466 84 I N -0.468 120.097 120.570 -0.009 0.000 2.545 84 I HA 0.505 4.676 4.170 0.002 0.000 0.292 84 I C -0.816 175.297 176.117 -0.007 0.000 1.040 84 I CA -0.772 60.522 61.300 -0.010 0.000 1.068 84 I CB 1.521 39.511 38.000 -0.016 0.000 1.251 84 I HN 0.132 nan 8.210 nan 0.000 0.424 85 I N 5.295 125.860 120.570 -0.008 0.000 2.312 85 I HA 0.573 4.744 4.170 0.002 0.000 0.290 85 I C 0.893 177.005 176.117 -0.009 0.000 1.008 85 I CA -0.051 61.245 61.300 -0.006 0.000 1.226 85 I CB 0.578 38.573 38.000 -0.008 0.000 1.371 85 I HN 0.934 nan 8.210 nan 0.000 0.468 86 G N 5.667 114.464 108.800 -0.006 0.000 2.557 86 G HA2 0.376 4.337 3.960 0.002 0.000 0.302 86 G HA3 0.376 4.337 3.960 0.002 0.000 0.302 86 G C 0.880 175.776 174.900 -0.006 0.000 1.311 86 G CA -0.509 44.587 45.100 -0.007 0.000 1.030 86 G HN 0.580 nan 8.290 nan 0.000 0.509 87 R N 0.123 120.620 120.500 -0.006 0.000 2.127 87 R HA -0.141 4.201 4.340 0.002 0.000 0.238 87 R C 2.444 178.743 176.300 -0.000 0.000 1.134 87 R CA 1.503 57.600 56.100 -0.005 0.000 0.975 87 R CB -0.199 30.099 30.300 -0.003 0.000 0.865 87 R HN 0.712 nan 8.270 nan 0.000 0.447 88 N N 1.303 120.006 118.700 0.004 0.000 2.104 88 N HA -0.203 4.538 4.740 0.002 0.000 0.190 88 N C 1.656 177.171 175.510 0.008 0.000 1.024 88 N CA 1.543 54.598 53.050 0.009 0.000 0.853 88 N CB -0.389 38.107 38.487 0.015 0.000 1.008 88 N HN 0.282 nan 8.380 nan 0.000 0.424 89 L N -0.032 121.195 121.223 0.006 0.000 2.354 89 L HA 0.182 4.524 4.340 0.002 0.000 0.212 89 L C 2.523 179.390 176.870 -0.005 0.000 1.091 89 L CA 0.064 54.907 54.840 0.005 0.000 0.828 89 L CB -0.173 41.890 42.059 0.008 0.000 0.973 89 L HN 0.032 nan 8.230 nan 0.000 0.461 90 L N -0.026 121.191 121.223 -0.012 0.000 2.083 90 L HA -0.187 4.154 4.340 0.002 0.000 0.209 90 L C 2.813 179.668 176.870 -0.026 0.000 1.083 90 L CA 1.872 56.697 54.840 -0.024 0.000 0.752 90 L CB -0.917 41.128 42.059 -0.023 0.000 0.899 90 L HN 0.449 nan 8.230 nan 0.000 0.433 91 T N -3.560 110.986 114.554 -0.013 0.000 2.788 91 T HA -0.200 4.152 4.350 0.002 0.000 0.268 91 T C 1.807 176.503 174.700 -0.007 0.000 1.044 91 T CA 0.756 62.851 62.100 -0.009 0.000 1.139 91 T CB -0.254 68.613 68.868 -0.001 0.000 0.867 91 T HN 0.244 nan 8.240 nan 0.000 0.454 92 Q N 1.531 121.331 119.800 -0.001 0.000 2.226 92 Q HA 0.068 4.409 4.340 0.002 0.000 0.204 92 Q C 2.379 178.386 176.000 0.012 0.000 0.975 92 Q CA 1.110 56.919 55.803 0.010 0.000 0.866 92 Q CB -0.574 28.174 28.738 0.018 0.000 0.915 92 Q HN 0.903 nan 8.270 nan 0.000 0.440 93 I N -4.002 116.554 120.570 -0.024 0.000 3.861 93 I HA 0.392 4.564 4.170 0.002 0.000 0.329 93 I C 0.694 176.743 176.117 -0.114 0.000 1.321 93 I CA 0.399 61.650 61.300 -0.083 0.000 1.126 93 I CB -0.207 37.666 38.000 -0.212 0.000 1.018 93 I HN 0.101 nan 8.210 nan 0.000 0.407 94 G N 1.773 110.543 108.800 -0.051 0.000 2.246 94 G HA2 -0.314 3.648 3.960 0.002 0.000 0.273 94 G HA3 -0.314 3.648 3.960 0.002 0.000 0.273 94 G C 0.188 175.054 174.900 -0.056 0.000 1.055 94 G CA 0.175 45.252 45.100 -0.039 0.000 0.851 94 G HN 0.622 nan 8.290 nan 0.000 0.500 95 C N 1.749 121.010 119.300 -0.064 0.000 2.585 95 C HA 0.801 5.262 4.460 0.002 0.000 0.406 95 C C 1.169 176.140 174.990 -0.031 0.000 1.312 95 C CA 0.708 59.692 59.018 -0.057 0.000 1.924 95 C CB -0.394 27.309 27.740 -0.060 0.000 2.578 95 C HN 1.055 nan 8.230 nan 0.000 0.580 96 T N 4.365 118.905 114.554 -0.023 0.000 2.906 96 T HA 0.632 4.984 4.350 0.002 0.000 0.295 96 T C -1.000 173.702 174.700 0.004 0.000 1.075 96 T CA -0.853 61.242 62.100 -0.008 0.000 1.005 96 T CB 1.446 70.308 68.868 -0.010 0.000 1.136 96 T HN 0.532 nan 8.240 nan 0.000 0.498 97 L N 2.161 123.399 121.223 0.025 0.000 2.313 97 L HA 0.600 4.941 4.340 0.002 0.000 0.283 97 L C -0.761 176.163 176.870 0.091 0.000 1.013 97 L CA -0.474 54.402 54.840 0.061 0.000 0.816 97 L CB 0.989 43.097 42.059 0.081 0.000 1.236 97 L HN 0.749 nan 8.230 nan 0.000 0.419 98 N N 4.786 123.547 118.700 0.102 0.000 2.265 98 N HA 0.728 5.469 4.740 0.002 0.000 0.300 98 N C -1.275 174.352 175.510 0.194 0.000 1.148 98 N CA -0.195 52.891 53.050 0.061 0.000 0.772 98 N CB 2.692 41.177 38.487 -0.003 0.000 1.434 98 N HN 0.515 nan 8.380 nan 0.000 0.481 99 F N 0.000 119.928 119.950 -0.037 0.000 2.286 99 F HA 0.000 4.529 4.527 0.003 0.000 0.279 99 F CA 0.000 57.975 58.000 -0.041 0.000 1.383 99 F CB 0.000 38.970 39.000 -0.049 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574