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 1d4k_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVIEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEIXGHK AIGTVLVGPT PVNIIGRNLL TQIGXTLNF 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 0.000 177.302 177.300 0.004 0.000 1.155 1 P CA 0.000 63.111 63.100 0.018 0.000 0.800 1 P CB 0.000 31.716 31.700 0.027 0.000 0.726 2 Q N 1.181 120.989 119.800 0.014 0.000 2.278 2 Q HA 0.615 4.879 4.340 -0.127 0.000 0.257 2 Q C -0.944 175.068 176.000 0.020 0.000 0.928 2 Q CA -0.579 55.233 55.803 0.015 0.000 0.932 2 Q CB 0.752 29.503 28.738 0.023 0.000 1.221 2 Q HN 0.395 nan 8.270 nan 0.000 0.434 3 I N 4.195 124.772 120.570 0.011 0.000 2.382 3 I HA 0.243 4.337 4.170 -0.127 0.000 0.286 3 I C 0.370 176.489 176.117 0.004 0.000 1.002 3 I CA -0.773 60.535 61.300 0.013 0.000 1.135 3 I CB 1.773 39.773 38.000 0.000 0.000 1.288 3 I HN 0.687 nan 8.210 nan 0.000 0.448 4 T N 3.570 118.141 114.554 0.028 0.000 2.828 4 T HA 0.440 4.714 4.350 -0.127 0.000 0.290 4 T C 0.476 175.123 174.700 -0.088 0.000 1.019 4 T CA -0.582 61.509 62.100 -0.015 0.000 1.031 4 T CB 1.295 70.240 68.868 0.129 0.000 1.001 4 T HN 0.467 nan 8.240 nan 0.000 0.531 5 L N 0.176 121.229 121.223 -0.283 0.000 2.928 5 L HA 0.320 4.584 4.340 -0.127 0.000 0.246 5 L C 1.008 177.704 176.870 -0.291 0.000 1.239 5 L CA -0.554 54.128 54.840 -0.263 0.000 1.035 5 L CB -0.352 41.546 42.059 -0.269 0.000 1.360 5 L HN 0.770 nan 8.230 nan 0.000 0.529 6 W N 0.837 122.132 121.300 -0.009 0.000 2.402 6 W HA -0.024 4.560 4.660 -0.125 0.000 0.286 6 W C 1.168 177.681 176.519 -0.010 0.000 1.221 6 W CA 0.352 57.691 57.345 -0.010 0.000 1.257 6 W CB 0.185 29.641 29.460 -0.006 0.000 1.120 6 W HN 0.003 nan 8.180 nan 0.000 0.551 7 K N -0.002 120.502 120.400 0.174 0.000 2.306 7 K HA 0.420 4.664 4.320 -0.127 0.000 0.236 7 K C -0.109 176.515 176.600 0.039 0.000 1.013 7 K CA -1.111 55.235 56.287 0.098 0.000 0.857 7 K CB 1.403 33.959 32.500 0.093 0.000 1.214 7 K HN -0.346 nan 8.250 nan 0.000 0.449 8 R N 2.148 122.662 120.500 0.023 0.000 2.489 8 R HA 0.056 4.320 4.340 -0.127 0.000 0.287 8 R C -1.944 174.357 176.300 0.002 0.000 1.053 8 R CA -1.210 54.892 56.100 0.002 0.000 1.036 8 R CB -0.013 30.287 30.300 0.001 0.000 0.966 8 R HN 0.318 nan 8.270 nan 0.000 0.432 9 P HA 0.017 nan 4.420 nan 0.000 0.235 9 P C -0.673 176.623 177.300 -0.006 0.000 1.765 9 P CA 0.309 63.404 63.100 -0.009 0.000 1.034 9 P CB 0.018 31.705 31.700 -0.022 0.000 1.984 10 L N 2.398 123.622 121.223 0.001 0.000 2.290 10 L HA 0.354 4.618 4.340 -0.127 0.000 0.284 10 L C 0.873 177.746 176.870 0.004 0.000 1.078 10 L CA -0.689 54.152 54.840 0.001 0.000 0.815 10 L CB 1.385 43.446 42.059 0.003 0.000 1.162 10 L HN 0.079 nan 8.230 nan 0.000 0.435 11 V N -0.348 119.567 119.914 0.003 0.000 3.074 11 V HA 0.611 4.655 4.120 -0.127 0.000 0.314 11 V C -0.032 176.066 176.094 0.006 0.000 1.117 11 V CA -0.669 61.635 62.300 0.007 0.000 1.014 11 V CB 1.921 33.748 31.823 0.007 0.000 1.057 11 V HN 0.604 nan 8.190 nan 0.000 0.438 12 T N 4.437 118.998 114.554 0.010 0.000 2.780 12 T HA 0.655 4.929 4.350 -0.127 0.000 0.294 12 T C 0.040 174.746 174.700 0.010 0.000 0.949 12 T CA 0.070 62.175 62.100 0.008 0.000 1.074 12 T CB 0.364 69.237 68.868 0.009 0.000 0.910 12 T HN 0.907 nan 8.240 nan 0.000 0.501 13 I N 0.367 120.940 120.570 0.004 0.000 2.910 13 I HA 0.786 4.880 4.170 -0.127 0.000 0.310 13 I C -0.374 175.743 176.117 -0.001 0.000 1.043 13 I CA -1.535 59.768 61.300 0.005 0.000 1.053 13 I CB 2.149 40.149 38.000 0.001 0.000 1.242 13 I HN 0.396 nan 8.210 nan 0.000 0.452 14 R N 4.262 124.761 120.500 -0.001 0.000 2.451 14 R HA 0.724 4.988 4.340 -0.127 0.000 0.307 14 R C -1.900 174.393 176.300 -0.013 0.000 0.965 14 R CA -0.598 55.498 56.100 -0.007 0.000 0.865 14 R CB 1.697 31.995 30.300 -0.004 0.000 1.174 14 R HN 0.910 nan 8.270 nan 0.000 0.455 15 I N 3.189 123.745 120.570 -0.023 0.000 2.607 15 I HA 0.387 4.481 4.170 -0.127 0.000 0.290 15 I C 0.380 176.469 176.117 -0.046 0.000 1.129 15 I CA 0.069 61.348 61.300 -0.036 0.000 1.042 15 I CB 1.988 39.961 38.000 -0.046 0.000 1.242 15 I HN 0.889 nan 8.210 nan 0.000 0.421 16 G N 4.603 113.374 108.800 -0.049 0.000 2.249 16 G HA2 -0.137 3.747 3.960 -0.127 0.000 0.273 16 G HA3 -0.137 3.747 3.960 -0.127 0.000 0.273 16 G C 1.050 175.930 174.900 -0.034 0.000 1.036 16 G CA 0.538 45.607 45.100 -0.051 0.000 0.824 16 G HN 2.064 nan 8.290 nan 0.000 0.504 17 G N -1.982 106.803 108.800 -0.025 0.000 2.234 17 G HA2 -0.281 3.603 3.960 -0.127 0.000 0.260 17 G HA3 -0.281 3.603 3.960 -0.127 0.000 0.260 17 G C 0.354 175.243 174.900 -0.018 0.000 0.987 17 G CA 1.166 46.255 45.100 -0.018 0.000 0.625 17 G HN 1.175 nan 8.290 nan 0.000 0.532 18 Q N -0.197 119.589 119.800 -0.023 0.000 2.230 18 Q HA 0.692 4.956 4.340 -0.127 0.000 0.253 18 Q C 0.094 176.083 176.000 -0.019 0.000 0.919 18 Q CA -0.577 55.213 55.803 -0.021 0.000 0.908 18 Q CB 1.681 30.402 28.738 -0.028 0.000 1.245 18 Q HN 0.366 nan 8.270 nan 0.000 0.437 19 L N 2.564 123.779 121.223 -0.014 0.000 2.289 19 L HA 0.488 4.752 4.340 -0.127 0.000 0.285 19 L C -0.030 176.833 176.870 -0.012 0.000 1.049 19 L CA -0.260 54.574 54.840 -0.010 0.000 0.804 19 L CB 0.664 42.719 42.059 -0.007 0.000 1.195 19 L HN 0.437 nan 8.230 nan 0.000 0.428 20 K N 2.484 122.877 120.400 -0.011 0.000 2.509 20 K HA 0.473 4.717 4.320 -0.127 0.000 0.266 20 K C -1.219 175.377 176.600 -0.008 0.000 0.987 20 K CA -0.944 55.336 56.287 -0.012 0.000 0.868 20 K CB 2.757 35.246 32.500 -0.018 0.000 1.421 20 K HN 0.462 nan 8.250 nan 0.000 0.444 21 E N 0.707 120.902 120.200 -0.008 0.000 2.175 21 E HA 0.515 4.789 4.350 -0.127 0.000 0.278 21 E C -1.299 175.297 176.600 -0.007 0.000 0.969 21 E CA -0.521 55.876 56.400 -0.005 0.000 0.796 21 E CB 1.847 31.545 29.700 -0.004 0.000 1.104 21 E HN 0.592 nan 8.360 nan 0.000 0.395 22 A N 3.261 126.077 122.820 -0.006 0.000 2.498 22 A HA 0.518 4.762 4.320 -0.127 0.000 0.298 22 A C -1.509 176.070 177.584 -0.009 0.000 1.075 22 A CA -0.729 51.303 52.037 -0.009 0.000 0.714 22 A CB 1.199 20.193 19.000 -0.009 0.000 1.299 22 A HN 0.512 nan 8.150 nan 0.000 0.407 23 L N 1.711 122.927 121.223 -0.012 0.000 2.276 23 L HA 0.484 4.748 4.340 -0.127 0.000 0.286 23 L C -0.640 176.220 176.870 -0.016 0.000 1.061 23 L CA -0.180 54.652 54.840 -0.014 0.000 0.807 23 L CB 0.601 42.651 42.059 -0.016 0.000 1.177 23 L HN 0.584 nan 8.230 nan 0.000 0.429 24 L N 5.257 126.469 121.223 -0.018 0.000 2.433 24 L HA 0.221 4.485 4.340 -0.127 0.000 0.284 24 L C -0.303 176.552 176.870 -0.025 0.000 1.120 24 L CA -0.007 54.820 54.840 -0.021 0.000 0.879 24 L CB -0.002 42.043 42.059 -0.023 0.000 1.232 24 L HN 0.586 nan 8.230 nan 0.000 0.454 25 D N 2.098 122.483 120.400 -0.024 0.000 2.427 25 D HA 0.102 4.666 4.640 -0.127 0.000 0.226 25 D C 1.234 177.519 176.300 -0.026 0.000 1.076 25 D CA -0.283 53.701 54.000 -0.027 0.000 0.849 25 D CB 1.603 42.387 40.800 -0.026 0.000 1.052 25 D HN 0.553 nan 8.370 nan 0.000 0.515 26 T N -0.212 114.325 114.554 -0.029 0.000 3.055 26 T HA 0.055 4.329 4.350 -0.127 0.000 0.265 26 T C 1.603 176.288 174.700 -0.025 0.000 1.111 26 T CA 0.504 62.590 62.100 -0.024 0.000 1.118 26 T CB 0.188 69.041 68.868 -0.024 0.000 0.909 26 T HN 0.292 nan 8.240 nan 0.000 0.501 27 G N 0.567 109.349 108.800 -0.031 0.000 3.042 27 G HA2 0.522 4.406 3.960 -0.127 0.000 0.212 27 G HA3 0.522 4.406 3.960 -0.127 0.000 0.212 27 G C 0.427 175.308 174.900 -0.032 0.000 1.166 27 G CA 0.018 45.098 45.100 -0.032 0.000 0.767 27 G HN 0.788 nan 8.290 nan 0.000 0.546 28 A N 0.467 123.270 122.820 -0.028 0.000 2.260 28 A HA 0.525 4.769 4.320 -0.127 0.000 0.314 28 A C 0.720 178.292 177.584 -0.019 0.000 1.257 28 A CA -0.493 51.528 52.037 -0.028 0.000 0.871 28 A CB 0.843 19.827 19.000 -0.026 0.000 1.166 28 A HN 0.058 nan 8.150 nan 0.000 0.522 29 D N 1.047 121.436 120.400 -0.019 0.000 2.144 29 D HA -0.058 4.506 4.640 -0.127 0.000 0.200 29 D C 0.046 176.345 176.300 -0.003 0.000 0.978 29 D CA 1.502 55.496 54.000 -0.009 0.000 0.833 29 D CB 0.288 41.083 40.800 -0.007 0.000 0.961 29 D HN 0.633 nan 8.370 nan 0.000 0.470 30 D N -0.455 119.943 120.400 -0.004 0.000 2.467 30 D HA 0.257 4.821 4.640 -0.127 0.000 0.245 30 D C -0.377 175.925 176.300 0.002 0.000 1.038 30 D CA -0.328 53.675 54.000 0.005 0.000 1.038 30 D CB 1.584 42.392 40.800 0.013 0.000 1.278 30 D HN -0.264 nan 8.370 nan 0.000 0.564 31 T N 0.544 115.104 114.554 0.011 0.000 2.749 31 T HA 0.378 4.652 4.350 -0.127 0.000 0.287 31 T C -0.461 174.246 174.700 0.012 0.000 0.970 31 T CA -0.461 61.644 62.100 0.008 0.000 0.980 31 T CB 0.987 69.862 68.868 0.012 0.000 0.924 31 T HN 0.097 nan 8.240 nan 0.000 0.456 32 V N 6.976 126.891 119.914 0.002 0.000 2.483 32 V HA 0.698 4.742 4.120 -0.127 0.000 0.297 32 V C -0.540 175.549 176.094 -0.007 0.000 1.027 32 V CA -1.035 61.266 62.300 0.002 0.000 0.855 32 V CB 0.737 32.557 31.823 -0.004 0.000 0.995 32 V HN 0.837 nan 8.190 nan 0.000 0.424 33 I N 2.766 123.331 120.570 -0.009 0.000 2.562 33 I HA 0.684 4.778 4.170 -0.127 0.000 0.301 33 I C 0.128 176.229 176.117 -0.027 0.000 1.003 33 I CA -0.737 60.550 61.300 -0.022 0.000 1.127 33 I CB 1.762 39.741 38.000 -0.034 0.000 1.304 33 I HN 0.546 nan 8.210 nan 0.000 0.446 34 E N 3.120 123.302 120.200 -0.030 0.000 2.418 34 E HA 0.030 4.304 4.350 -0.127 0.000 0.261 34 E C -0.436 176.139 176.600 -0.042 0.000 1.070 34 E CA -0.311 56.070 56.400 -0.031 0.000 0.931 34 E CB 0.400 30.083 29.700 -0.028 0.000 0.954 34 E HN 0.476 nan 8.360 nan 0.000 0.439 35 E N 2.281 122.455 120.200 -0.043 0.000 2.652 35 E HA -0.079 4.195 4.350 -0.127 0.000 0.255 35 E C 0.009 176.576 176.600 -0.056 0.000 0.952 35 E CA 1.033 57.400 56.400 -0.055 0.000 0.947 35 E CB 0.095 29.763 29.700 -0.053 0.000 0.912 35 E HN 0.411 nan 8.360 nan 0.000 0.489 36 M N -0.962 118.595 119.600 -0.071 0.000 2.833 36 M HA 0.359 4.763 4.480 -0.127 0.000 0.270 36 M C -0.702 175.544 176.300 -0.089 0.000 1.209 36 M CA -0.765 54.491 55.300 -0.073 0.000 0.826 36 M CB 1.137 33.689 32.600 -0.080 0.000 1.657 36 M HN 0.137 nan 8.290 nan 0.000 0.492 37 N N 1.697 120.354 118.700 -0.073 0.000 2.420 37 N HA 0.680 5.344 4.740 -0.127 0.000 0.249 37 N C -1.515 173.923 175.510 -0.119 0.000 1.033 37 N CA -0.459 52.556 53.050 -0.058 0.000 0.944 37 N CB 0.677 39.155 38.487 -0.015 0.000 1.113 37 N HN 0.575 nan 8.380 nan 0.000 0.502 38 L N 2.163 123.255 121.223 -0.218 0.000 2.346 38 L HA 0.540 4.804 4.340 -0.127 0.000 0.276 38 L C -2.092 174.705 176.870 -0.121 0.000 1.006 38 L CA -1.820 52.794 54.840 -0.376 0.000 0.817 38 L CB 2.417 43.866 42.059 -1.017 0.000 1.272 38 L HN 0.442 nan 8.230 nan 0.000 0.421 39 P HA 0.330 nan 4.420 nan 0.000 0.269 39 P C -0.123 177.310 177.300 0.221 0.000 1.215 39 P CA 0.245 63.401 63.100 0.093 0.000 0.780 39 P CB 0.733 32.461 31.700 0.045 0.000 0.898 40 G N -0.908 108.031 108.800 0.231 0.000 2.707 40 G HA2 0.273 4.157 3.960 -0.127 0.000 0.686 40 G HA3 0.273 4.157 3.960 -0.127 0.000 0.686 40 G C -0.453 174.613 174.900 0.276 0.000 1.315 40 G CA -0.431 44.811 45.100 0.237 0.000 0.832 40 G HN 0.618 nan 8.290 nan 0.000 0.573 41 K N 0.443 120.913 120.400 0.117 0.000 2.295 41 K HA 0.629 4.873 4.320 -0.127 0.000 0.270 41 K C 0.563 177.111 176.600 -0.086 0.000 1.011 41 K CA 0.813 57.077 56.287 -0.038 0.000 0.953 41 K CB 0.461 32.903 32.500 -0.097 0.000 0.956 41 K HN 1.834 nan 8.250 nan 0.000 0.477 42 W N -1.625 119.489 121.300 -0.310 0.000 2.962 42 W HA 0.746 5.322 4.660 -0.140 0.000 0.341 42 W C -0.413 175.944 176.519 -0.270 0.000 1.155 42 W CA -0.879 56.150 57.345 -0.528 0.000 1.165 42 W CB 0.604 29.450 29.460 -1.023 0.000 1.435 42 W HN 0.790 nan 8.180 nan 0.000 0.546 43 K N 2.106 122.547 120.400 0.068 0.000 2.292 43 K HA 0.650 4.894 4.320 -0.127 0.000 0.257 43 K C -3.074 173.679 176.600 0.256 0.000 0.940 43 K CA -1.750 54.551 56.287 0.024 0.000 0.811 43 K CB 1.080 33.573 32.500 -0.011 0.000 1.120 43 K HN 0.289 nan 8.250 nan 0.000 0.428 44 P HA 0.390 nan 4.420 nan 0.000 0.271 44 P C -0.401 176.990 177.300 0.151 0.000 1.216 44 P CA -0.013 63.268 63.100 0.302 0.000 0.771 44 P CB 1.071 32.915 31.700 0.239 0.000 0.864 45 K N 2.023 122.500 120.400 0.129 0.000 2.509 45 K HA 0.797 5.041 4.320 -0.127 0.000 0.266 45 K C -1.142 175.516 176.600 0.097 0.000 0.987 45 K CA -0.631 55.714 56.287 0.096 0.000 0.868 45 K CB 1.509 34.061 32.500 0.087 0.000 1.421 45 K HN 0.368 nan 8.250 nan 0.000 0.444 46 M N 2.690 122.358 119.600 0.113 0.000 2.197 46 M HA 0.538 4.942 4.480 -0.127 0.000 0.301 46 M C -0.649 175.787 176.300 0.227 0.000 0.987 46 M CA -0.920 54.483 55.300 0.171 0.000 0.921 46 M CB 0.719 33.418 32.600 0.165 0.000 1.569 46 M HN 0.808 nan 8.290 nan 0.000 0.431 47 I N -0.233 120.443 120.570 0.177 0.000 2.693 47 I HA 1.048 5.142 4.170 -0.127 0.000 0.303 47 I C -0.016 176.004 176.117 -0.162 0.000 1.025 47 I CA -0.819 60.514 61.300 0.056 0.000 1.086 47 I CB 2.341 40.341 38.000 0.000 0.000 1.268 47 I HN 0.629 nan 8.210 nan 0.000 0.440 48 G N 1.850 110.347 108.800 -0.506 0.000 2.524 48 G HA2 0.744 4.628 3.960 -0.127 0.000 0.310 48 G HA3 0.744 4.628 3.960 -0.127 0.000 0.310 48 G C -0.758 173.846 174.900 -0.492 0.000 1.279 48 G CA -0.517 43.987 45.100 -0.992 0.000 0.974 48 G HN 1.088 nan 8.290 nan 0.000 0.484 49 G N -0.402 108.175 108.800 -0.372 0.000 3.107 49 G HA2 0.520 4.404 3.960 -0.127 0.000 0.233 49 G HA3 0.520 4.404 3.960 -0.127 0.000 0.233 49 G C -0.887 173.915 174.900 -0.163 0.000 1.168 49 G CA -0.822 44.153 45.100 -0.208 0.000 0.801 49 G HN 0.655 nan 8.290 nan 0.000 0.605 50 I N 1.604 122.114 120.570 -0.102 0.000 2.337 50 I HA 0.430 4.524 4.170 -0.127 0.000 0.291 50 I C 1.212 177.297 176.117 -0.054 0.000 1.046 50 I CA 1.298 62.557 61.300 -0.069 0.000 1.324 50 I CB 0.932 38.902 38.000 -0.050 0.000 1.409 50 I HN 0.997 nan 8.210 nan 0.000 0.494 51 G N 4.104 112.880 108.800 -0.040 0.000 2.380 51 G HA2 -0.007 3.878 3.960 -0.127 0.000 0.197 51 G HA3 -0.007 3.878 3.960 -0.127 0.000 0.197 51 G C 0.296 175.194 174.900 -0.003 0.000 1.001 51 G CA -0.215 44.873 45.100 -0.019 0.000 0.668 51 G HN 1.214 nan 8.290 nan 0.000 0.483 52 G N -1.205 107.578 108.800 -0.028 0.000 2.350 52 G HA2 0.500 4.384 3.960 -0.127 0.000 0.282 52 G HA3 0.500 4.384 3.960 -0.127 0.000 0.282 52 G C -1.355 173.516 174.900 -0.049 0.000 1.314 52 G CA -0.306 44.812 45.100 0.029 0.000 0.915 52 G HN 0.828 nan 8.290 nan 0.000 0.499 53 F N 0.669 120.620 119.950 0.001 0.000 2.425 53 F HA 0.796 5.330 4.527 0.011 0.000 0.331 53 F C 1.001 176.803 175.800 0.002 0.000 1.085 53 F CA -0.404 57.597 58.000 0.003 0.000 1.028 53 F CB 1.789 40.791 39.000 0.004 0.000 1.177 53 F HN 0.583 nan 8.300 nan 0.000 0.487 54 I N -1.065 119.605 120.570 0.167 0.000 2.934 54 I HA 0.832 4.926 4.170 -0.127 0.000 0.306 54 I C -0.801 175.379 176.117 0.105 0.000 1.110 54 I CA -1.232 60.129 61.300 0.101 0.000 1.019 54 I CB 1.592 39.615 38.000 0.038 0.000 1.227 54 I HN 0.477 nan 8.210 nan 0.000 0.434 55 K N 3.748 124.190 120.400 0.070 0.000 2.211 55 K HA 0.779 5.023 4.320 -0.127 0.000 0.275 55 K C -0.584 176.033 176.600 0.028 0.000 1.024 55 K CA -0.152 56.171 56.287 0.060 0.000 0.887 55 K CB 1.071 33.601 32.500 0.051 0.000 1.084 55 K HN 1.005 nan 8.250 nan 0.000 0.463 56 V N -1.384 118.550 119.914 0.033 0.000 3.074 56 V HA 0.750 4.794 4.120 -0.127 0.000 0.314 56 V C -0.525 175.561 176.094 -0.013 0.000 1.117 56 V CA -1.490 60.809 62.300 -0.001 0.000 1.014 56 V CB 1.985 33.820 31.823 0.021 0.000 1.057 56 V HN 0.794 nan 8.190 nan 0.000 0.438 57 R N 1.670 122.113 120.500 -0.094 0.000 2.229 57 R HA 0.464 4.728 4.340 -0.127 0.000 0.332 57 R C -0.453 175.843 176.300 -0.007 0.000 0.989 57 R CA -0.319 55.677 56.100 -0.173 0.000 0.842 57 R CB 1.470 31.349 30.300 -0.701 0.000 1.119 57 R HN 0.869 nan 8.270 nan 0.000 0.456 58 Q N 3.573 123.414 119.800 0.069 0.000 2.296 58 Q HA 0.179 4.443 4.340 -0.127 0.000 0.257 58 Q C -1.318 174.680 176.000 -0.004 0.000 0.942 58 Q CA -0.363 55.484 55.803 0.074 0.000 0.939 58 Q CB 0.666 29.453 28.738 0.082 0.000 1.198 58 Q HN 0.529 nan 8.270 nan 0.000 0.429 59 Y N 2.306 122.677 120.300 0.118 0.000 2.377 59 Y HA 0.327 4.801 4.550 -0.126 0.000 0.339 59 Y C -0.108 175.837 175.900 0.074 0.000 1.011 59 Y CA -0.702 57.465 58.100 0.113 0.000 1.093 59 Y CB 1.591 40.103 38.460 0.087 0.000 1.201 59 Y HN 0.581 nan 8.280 nan 0.000 0.455 60 D N 1.943 122.464 120.400 0.202 0.000 2.272 60 D HA 0.170 4.734 4.640 -0.127 0.000 0.247 60 D C -0.433 175.935 176.300 0.113 0.000 0.990 60 D CA -0.424 53.651 54.000 0.125 0.000 0.931 60 D CB 1.488 42.336 40.800 0.081 0.000 1.195 60 D HN 0.588 nan 8.370 nan 0.000 0.477 61 Q N 0.178 120.026 119.800 0.079 0.000 2.435 61 Q HA -0.177 4.087 4.340 -0.127 0.000 0.312 61 Q C -0.524 175.512 176.000 0.060 0.000 1.333 61 Q CA 0.395 56.234 55.803 0.060 0.000 0.883 61 Q CB -0.652 28.116 28.738 0.051 0.000 1.170 61 Q HN 0.354 nan 8.270 nan 0.000 0.443 62 I N 1.125 121.731 120.570 0.061 0.000 2.325 62 I HA 0.255 4.349 4.170 -0.127 0.000 0.291 62 I C -1.965 174.164 176.117 0.021 0.000 1.019 62 I CA -2.347 58.975 61.300 0.037 0.000 1.302 62 I CB 0.741 38.756 38.000 0.024 0.000 1.401 62 I HN -0.071 nan 8.210 nan 0.000 0.485 63 P HA 0.232 nan 4.420 nan 0.000 0.276 63 P C -0.792 176.510 177.300 0.003 0.000 1.243 63 P CA -0.076 63.030 63.100 0.010 0.000 0.768 63 P CB 0.890 32.594 31.700 0.008 0.000 0.856 64 V N 3.220 123.139 119.914 0.009 0.000 2.638 64 V HA 0.316 4.360 4.120 -0.127 0.000 0.306 64 V C -0.064 176.041 176.094 0.017 0.000 1.052 64 V CA -0.632 61.672 62.300 0.006 0.000 0.885 64 V CB 2.078 33.904 31.823 0.006 0.000 0.999 64 V HN 0.451 nan 8.190 nan 0.000 0.424 65 E N 4.256 124.465 120.200 0.016 0.000 2.081 65 E HA 0.625 4.899 4.350 -0.127 0.000 0.276 65 E C -1.039 175.583 176.600 0.037 0.000 0.950 65 E CA -0.340 56.077 56.400 0.028 0.000 0.776 65 E CB 1.067 30.777 29.700 0.015 0.000 1.094 65 E HN 0.616 nan 8.360 nan 0.000 0.402 69 H N 0.798 119.869 119.070 0.001 0.000 2.467 69 H HA 0.471 4.951 4.556 -0.127 0.000 0.326 69 H C -0.556 174.772 175.328 0.001 0.000 1.094 69 H CA -0.472 55.577 56.048 0.001 0.000 1.253 69 H CB 2.524 32.287 29.762 0.002 0.000 1.439 69 H HN -0.016 nan 8.280 nan 0.000 0.479 70 K N 1.941 122.387 120.400 0.077 0.000 2.205 70 K HA 0.554 4.798 4.320 -0.127 0.000 0.279 70 K C -1.236 175.398 176.600 0.056 0.000 1.027 70 K CA -0.543 55.773 56.287 0.049 0.000 0.932 70 K CB 0.905 33.416 32.500 0.018 0.000 1.032 70 K HN 0.753 nan 8.250 nan 0.000 0.466 71 A N 4.453 127.298 122.820 0.041 0.000 2.515 71 A HA 0.749 4.993 4.320 -0.127 0.000 0.298 71 A C -1.326 176.274 177.584 0.027 0.000 1.059 71 A CA -0.802 51.256 52.037 0.035 0.000 0.698 71 A CB 0.910 19.930 19.000 0.033 0.000 1.289 71 A HN 0.632 nan 8.150 nan 0.000 0.404 72 I N 1.785 122.371 120.570 0.026 0.000 2.476 72 I HA 0.622 4.716 4.170 -0.127 0.000 0.281 72 I C 0.433 176.568 176.117 0.029 0.000 1.040 72 I CA -0.142 61.173 61.300 0.026 0.000 1.094 72 I CB 1.879 39.894 38.000 0.025 0.000 1.219 72 I HN 0.922 nan 8.210 nan 0.000 0.450 73 G N 3.170 111.990 108.800 0.034 0.000 2.634 73 G HA2 0.403 4.287 3.960 -0.127 0.000 0.309 73 G HA3 0.403 4.287 3.960 -0.127 0.000 0.309 73 G C -1.149 173.783 174.900 0.052 0.000 1.299 73 G CA -0.428 44.695 45.100 0.039 0.000 0.798 73 G HN 0.249 nan 8.290 nan 0.000 0.490 74 T N 0.428 115.015 114.554 0.055 0.000 2.870 74 T HA 0.473 4.747 4.350 -0.127 0.000 0.300 74 T C -0.241 174.503 174.700 0.074 0.000 0.989 74 T CA 0.163 62.308 62.100 0.074 0.000 1.139 74 T CB 1.118 70.025 68.868 0.065 0.000 0.920 74 T HN 0.463 nan 8.240 nan 0.000 0.537 75 V N 5.348 125.326 119.914 0.108 0.000 2.531 75 V HA 0.415 4.459 4.120 -0.127 0.000 0.301 75 V C -0.195 175.988 176.094 0.147 0.000 1.034 75 V CA -0.886 61.469 62.300 0.092 0.000 0.865 75 V CB 1.636 33.489 31.823 0.049 0.000 0.995 75 V HN 0.717 nan 8.190 nan 0.000 0.424 76 L N 5.096 126.378 121.223 0.099 0.000 2.307 76 L HA 0.681 4.945 4.340 -0.127 0.000 0.282 76 L C -0.579 176.338 176.870 0.078 0.000 1.051 76 L CA -0.775 54.126 54.840 0.102 0.000 0.804 76 L CB 1.747 43.841 42.059 0.059 0.000 1.197 76 L HN 0.327 nan 8.230 nan 0.000 0.431 77 V N 2.015 121.982 119.914 0.088 0.000 2.448 77 V HA 0.915 4.959 4.120 -0.127 0.000 0.295 77 V C 0.360 176.438 176.094 -0.027 0.000 1.025 77 V CA -0.238 62.078 62.300 0.026 0.000 0.859 77 V CB 1.304 33.157 31.823 0.050 0.000 0.988 77 V HN 1.000 nan 8.190 nan 0.000 0.431 78 G N 4.864 113.645 108.800 -0.032 0.000 2.489 78 G HA2 0.501 4.385 3.960 -0.127 0.000 0.305 78 G HA3 0.501 4.385 3.960 -0.127 0.000 0.305 78 G C -3.174 171.707 174.900 -0.031 0.000 1.311 78 G CA -0.689 44.387 45.100 -0.040 0.000 0.813 78 G HN 0.391 nan 8.290 nan 0.000 0.480 79 P HA 0.175 nan 4.420 nan 0.000 0.241 79 P C -0.046 177.245 177.300 -0.016 0.000 1.760 79 P CA 0.489 63.578 63.100 -0.019 0.000 1.081 79 P CB -0.004 31.688 31.700 -0.014 0.000 1.975 80 T N 2.073 116.616 114.554 -0.018 0.000 2.867 80 T HA 0.383 4.657 4.350 -0.127 0.000 0.282 80 T C -1.526 173.164 174.700 -0.017 0.000 1.000 80 T CA -2.243 59.846 62.100 -0.018 0.000 1.042 80 T CB 0.990 69.846 68.868 -0.019 0.000 0.973 80 T HN -0.044 nan 8.240 nan 0.000 0.465 81 P HA 0.071 nan 4.420 nan 0.000 0.218 81 P C -0.139 177.152 177.300 -0.015 0.000 1.148 81 P CA 0.454 63.545 63.100 -0.015 0.000 0.822 81 P CB 0.263 31.954 31.700 -0.015 0.000 0.784 82 V N -1.164 118.741 119.914 -0.016 0.000 3.120 82 V HA 0.313 4.357 4.120 -0.127 0.000 0.303 82 V C -1.427 174.657 176.094 -0.017 0.000 1.238 82 V CA -1.149 61.142 62.300 -0.016 0.000 1.008 82 V CB 2.179 33.993 31.823 -0.014 0.000 1.064 82 V HN -0.223 nan 8.190 nan 0.000 0.434 83 N N 4.481 123.171 118.700 -0.016 0.000 2.468 83 N HA 0.373 5.037 4.740 -0.127 0.000 0.265 83 N C -0.702 174.799 175.510 -0.015 0.000 1.199 83 N CA 0.473 53.513 53.050 -0.016 0.000 0.928 83 N CB 0.711 39.188 38.487 -0.017 0.000 1.059 83 N HN 0.560 nan 8.380 nan 0.000 0.467 84 I N 3.021 123.582 120.570 -0.015 0.000 2.465 84 I HA 0.298 4.392 4.170 -0.127 0.000 0.291 84 I C -0.265 175.845 176.117 -0.011 0.000 1.014 84 I CA -0.751 60.540 61.300 -0.015 0.000 1.093 84 I CB 1.784 39.774 38.000 -0.018 0.000 1.267 84 I HN 0.155 nan 8.210 nan 0.000 0.431 85 I N 5.400 125.963 120.570 -0.012 0.000 2.307 85 I HA 0.363 4.457 4.170 -0.127 0.000 0.289 85 I C 0.801 176.912 176.117 -0.011 0.000 1.021 85 I CA 0.030 61.324 61.300 -0.009 0.000 1.224 85 I CB 0.674 38.668 38.000 -0.009 0.000 1.376 85 I HN 0.620 nan 8.210 nan 0.000 0.470 86 G N 5.704 114.500 108.800 -0.007 0.000 2.537 86 G HA2 0.369 4.253 3.960 -0.127 0.000 0.297 86 G HA3 0.369 4.253 3.960 -0.127 0.000 0.297 86 G C 0.889 175.785 174.900 -0.006 0.000 1.310 86 G CA -0.511 44.584 45.100 -0.009 0.000 1.027 86 G HN 0.570 nan 8.290 nan 0.000 0.505 87 R N 0.153 120.649 120.500 -0.006 0.000 2.159 87 R HA -0.136 4.128 4.340 -0.127 0.000 0.237 87 R C 2.382 178.682 176.300 0.000 0.000 1.131 87 R CA 1.423 57.520 56.100 -0.004 0.000 0.982 87 R CB -0.168 30.130 30.300 -0.004 0.000 0.868 87 R HN 0.702 nan 8.270 nan 0.000 0.453 88 N N 1.200 119.903 118.700 0.005 0.000 2.149 88 N HA -0.194 4.470 4.740 -0.127 0.000 0.188 88 N C 1.561 177.077 175.510 0.010 0.000 1.019 88 N CA 1.466 54.522 53.050 0.010 0.000 0.857 88 N CB -0.260 38.236 38.487 0.016 0.000 0.997 88 N HN 0.297 nan 8.380 nan 0.000 0.426 89 L N -0.182 121.046 121.223 0.008 0.000 2.408 89 L HA 0.217 4.481 4.340 -0.127 0.000 0.215 89 L C 2.443 179.313 176.870 0.001 0.000 1.081 89 L CA 0.006 54.851 54.840 0.008 0.000 0.840 89 L CB -0.107 41.958 42.059 0.009 0.000 1.002 89 L HN 0.006 nan 8.230 nan 0.000 0.468 90 L N 0.105 121.324 121.223 -0.006 0.000 2.083 90 L HA -0.180 4.084 4.340 -0.127 0.000 0.209 90 L C 2.804 179.665 176.870 -0.016 0.000 1.083 90 L CA 1.949 56.779 54.840 -0.017 0.000 0.752 90 L CB -0.876 41.172 42.059 -0.018 0.000 0.899 90 L HN 0.439 nan 8.230 nan 0.000 0.433 91 T N -3.596 110.954 114.554 -0.007 0.000 2.867 91 T HA -0.198 4.076 4.350 -0.127 0.000 0.268 91 T C 1.752 176.452 174.700 0.000 0.000 1.057 91 T CA 0.844 62.942 62.100 -0.004 0.000 1.136 91 T CB -0.232 68.636 68.868 0.001 0.000 0.874 91 T HN 0.368 nan 8.240 nan 0.000 0.466 92 Q N 1.049 120.853 119.800 0.006 0.000 2.124 92 Q HA 0.040 4.305 4.340 -0.127 0.000 0.202 92 Q C 2.350 178.363 176.000 0.020 0.000 0.977 92 Q CA 1.518 57.331 55.803 0.015 0.000 0.850 92 Q CB -0.437 28.313 28.738 0.021 0.000 0.901 92 Q HN 0.846 nan 8.270 nan 0.000 0.429 93 I N -3.085 117.488 120.570 0.005 0.000 3.812 93 I HA 0.330 4.424 4.170 -0.127 0.000 0.320 93 I C 0.787 176.872 176.117 -0.052 0.000 1.276 93 I CA 0.145 61.439 61.300 -0.009 0.000 1.164 93 I CB -0.491 37.472 38.000 -0.061 0.000 1.009 93 I HN 0.071 nan 8.210 nan 0.000 0.431 97 L N 1.974 123.217 121.223 0.033 0.000 2.289 97 L HA 0.592 4.856 4.340 -0.127 0.000 0.285 97 L C -0.096 176.839 176.870 0.109 0.000 1.049 97 L CA -0.800 54.086 54.840 0.076 0.000 0.804 97 L CB 0.998 43.120 42.059 0.105 0.000 1.195 97 L HN 0.648 nan 8.230 nan 0.000 0.428 98 N N 4.212 122.990 118.700 0.132 0.000 2.225 98 N HA 0.683 5.347 4.740 -0.127 0.000 0.298 98 N C -1.204 174.446 175.510 0.233 0.000 1.076 98 N CA -0.315 52.789 53.050 0.090 0.000 0.792 98 N CB 2.898 41.397 38.487 0.021 0.000 1.498 98 N HN 0.390 nan 8.380 nan 0.000 0.474 99 F N 0.000 119.935 119.950 -0.026 0.000 2.286 99 F HA 0.000 4.451 4.527 -0.127 0.000 0.279 99 F CA 0.000 57.985 58.000 -0.026 0.000 1.383 99 F CB 0.000 38.978 39.000 -0.037 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574