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 3k4v_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 0.000 177.327 177.300 0.045 0.000 1.155 1 P CA 0.000 63.131 63.100 0.052 0.000 0.800 1 P CB 0.000 31.735 31.700 0.059 0.000 0.726 2 Q N 1.017 120.842 119.800 0.041 0.000 2.333 2 Q HA 0.608 4.947 4.340 -0.001 0.000 0.267 2 Q C -0.586 175.441 176.000 0.046 0.000 1.012 2 Q CA -0.979 54.848 55.803 0.041 0.000 0.824 2 Q CB 2.208 30.971 28.738 0.041 0.000 1.290 2 Q HN 0.284 nan 8.270 nan 0.000 0.449 3 I N 2.525 123.120 120.570 0.042 0.000 2.304 3 I HA 0.195 4.364 4.170 -0.001 0.000 0.291 3 I C 0.944 177.091 176.117 0.049 0.000 1.018 3 I CA -0.429 60.898 61.300 0.044 0.000 1.260 3 I CB 0.314 38.332 38.000 0.029 0.000 1.390 3 I HN 0.644 nan 8.210 nan 0.000 0.475 4 T N 3.800 118.402 114.554 0.080 0.000 2.810 4 T HA 0.622 4.971 4.350 -0.001 0.000 0.277 4 T C 0.552 175.275 174.700 0.038 0.000 0.973 4 T CA -0.592 61.562 62.100 0.091 0.000 0.949 4 T CB 1.448 70.460 68.868 0.239 0.000 1.075 4 T HN 0.463 nan 8.240 nan 0.000 0.537 5 L N -0.249 120.924 121.223 -0.084 0.000 3.110 5 L HA 0.352 4.691 4.340 -0.001 0.000 0.266 5 L C 0.892 177.642 176.870 -0.200 0.000 1.257 5 L CA -0.559 54.195 54.840 -0.143 0.000 1.038 5 L CB -0.146 41.791 42.059 -0.204 0.000 1.395 5 L HN 0.750 nan 8.230 nan 0.000 0.566 6 W N 0.893 122.187 121.300 -0.010 0.000 2.467 6 W HA -0.022 4.636 4.660 -0.002 0.000 0.275 6 W C 1.175 177.688 176.519 -0.010 0.000 1.239 6 W CA 0.448 57.788 57.345 -0.010 0.000 1.266 6 W CB 0.415 29.871 29.460 -0.007 0.000 1.112 6 W HN -0.051 nan 8.180 nan 0.000 0.576 7 K N 0.361 120.873 120.400 0.187 0.000 2.306 7 K HA 0.406 4.725 4.320 -0.001 0.000 0.236 7 K C -0.233 176.394 176.600 0.044 0.000 1.013 7 K CA -1.147 55.201 56.287 0.102 0.000 0.857 7 K CB 1.061 33.618 32.500 0.095 0.000 1.214 7 K HN -0.230 nan 8.250 nan 0.000 0.449 8 R N 2.059 122.575 120.500 0.026 0.000 2.538 8 R HA 0.027 4.366 4.340 -0.001 0.000 0.282 8 R C -1.858 174.449 176.300 0.011 0.000 1.009 8 R CA -0.971 55.133 56.100 0.007 0.000 1.063 8 R CB -0.201 30.101 30.300 0.003 0.000 0.945 8 R HN 0.289 nan 8.270 nan 0.000 0.414 9 P HA 0.061 nan 4.420 nan 0.000 0.237 9 P C -0.749 176.555 177.300 0.007 0.000 1.788 9 P CA 0.186 63.290 63.100 0.007 0.000 1.061 9 P CB 0.090 31.788 31.700 -0.003 0.000 1.967 10 L N 2.992 124.222 121.223 0.011 0.000 2.292 10 L HA 0.481 4.820 4.340 -0.001 0.000 0.284 10 L C 0.877 177.755 176.870 0.013 0.000 1.065 10 L CA -0.752 54.093 54.840 0.009 0.000 0.806 10 L CB 1.498 43.562 42.059 0.008 0.000 1.175 10 L HN 0.115 nan 8.230 nan 0.000 0.431 11 V N -0.767 119.154 119.914 0.012 0.000 3.102 11 V HA 0.622 4.741 4.120 -0.001 0.000 0.312 11 V C -0.108 175.992 176.094 0.011 0.000 1.135 11 V CA -0.677 61.633 62.300 0.017 0.000 1.022 11 V CB 1.910 33.749 31.823 0.026 0.000 1.056 11 V HN 0.623 nan 8.190 nan 0.000 0.436 12 T N 3.904 118.465 114.554 0.012 0.000 2.856 12 T HA 0.694 5.043 4.350 -0.001 0.000 0.292 12 T C 0.012 174.717 174.700 0.008 0.000 0.980 12 T CA 0.147 62.251 62.100 0.006 0.000 1.091 12 T CB 0.643 69.512 68.868 0.002 0.000 0.936 12 T HN 0.981 nan 8.240 nan 0.000 0.503 13 I N -0.691 119.880 120.570 0.001 0.000 3.002 13 I HA 0.767 4.936 4.170 -0.001 0.000 0.310 13 I C -0.815 175.298 176.117 -0.007 0.000 1.087 13 I CA -1.310 59.991 61.300 0.001 0.000 1.017 13 I CB 2.319 40.318 38.000 -0.002 0.000 1.226 13 I HN 0.326 nan 8.210 nan 0.000 0.443 14 K N 4.069 124.465 120.400 -0.008 0.000 2.502 14 K HA 0.654 4.973 4.320 -0.001 0.000 0.254 14 K C -1.788 174.800 176.600 -0.020 0.000 0.947 14 K CA -0.639 55.639 56.287 -0.014 0.000 0.834 14 K CB 2.056 34.550 32.500 -0.011 0.000 1.112 14 K HN 0.760 nan 8.250 nan 0.000 0.427 15 I N 2.156 122.707 120.570 -0.032 0.000 2.607 15 I HA 0.339 4.508 4.170 -0.001 0.000 0.290 15 I C 0.504 176.587 176.117 -0.057 0.000 1.129 15 I CA 0.128 61.399 61.300 -0.048 0.000 1.042 15 I CB 1.786 39.750 38.000 -0.061 0.000 1.242 15 I HN 0.867 nan 8.210 nan 0.000 0.421 16 G N 4.373 113.136 108.800 -0.061 0.000 2.166 16 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.260 16 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.260 16 G C 1.071 175.949 174.900 -0.036 0.000 0.986 16 G CA 0.489 45.554 45.100 -0.058 0.000 0.683 16 G HN 2.081 nan 8.290 nan 0.000 0.527 17 G N -1.507 107.276 108.800 -0.028 0.000 2.157 17 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.248 17 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.248 17 G C 0.114 175.002 174.900 -0.020 0.000 0.979 17 G CA 1.358 46.446 45.100 -0.020 0.000 0.650 17 G HN 1.567 nan 8.290 nan 0.000 0.529 18 Q N -0.024 119.760 119.800 -0.025 0.000 2.312 18 Q HA 0.704 5.043 4.340 -0.001 0.000 0.263 18 Q C 0.083 176.069 176.000 -0.022 0.000 0.995 18 Q CA -0.968 54.821 55.803 -0.024 0.000 0.853 18 Q CB 0.999 29.720 28.738 -0.029 0.000 1.300 18 Q HN 0.330 nan 8.270 nan 0.000 0.448 19 L N 3.615 124.828 121.223 -0.018 0.000 2.349 19 L HA 0.440 4.779 4.340 -0.001 0.000 0.275 19 L C -0.153 176.707 176.870 -0.016 0.000 1.115 19 L CA 0.063 54.894 54.840 -0.015 0.000 0.820 19 L CB 0.771 42.823 42.059 -0.011 0.000 1.135 19 L HN 0.619 nan 8.230 nan 0.000 0.445 20 K N 1.852 122.243 120.400 -0.015 0.000 2.495 20 K HA 0.422 4.741 4.320 -0.001 0.000 0.268 20 K C -1.257 175.336 176.600 -0.011 0.000 1.008 20 K CA -0.918 55.359 56.287 -0.016 0.000 0.882 20 K CB 2.478 34.965 32.500 -0.022 0.000 1.443 20 K HN 0.459 nan 8.250 nan 0.000 0.447 21 E N 0.695 120.889 120.200 -0.010 0.000 2.204 21 E HA 0.620 4.970 4.350 -0.001 0.000 0.276 21 E C -1.595 175.000 176.600 -0.008 0.000 0.974 21 E CA -0.647 55.749 56.400 -0.006 0.000 0.815 21 E CB 1.494 31.192 29.700 -0.005 0.000 1.119 21 E HN 0.621 nan 8.360 nan 0.000 0.393 22 A N 3.627 126.444 122.820 -0.005 0.000 2.587 22 A HA 0.494 4.813 4.320 -0.001 0.000 0.293 22 A C -1.840 175.741 177.584 -0.005 0.000 1.087 22 A CA -0.789 51.243 52.037 -0.007 0.000 0.692 22 A CB 1.355 20.350 19.000 -0.009 0.000 1.291 22 A HN 0.562 nan 8.150 nan 0.000 0.407 23 L N 1.321 122.539 121.223 -0.009 0.000 2.276 23 L HA 0.538 4.877 4.340 -0.001 0.000 0.286 23 L C -0.660 176.203 176.870 -0.010 0.000 1.061 23 L CA -0.237 54.598 54.840 -0.010 0.000 0.807 23 L CB 0.633 42.684 42.059 -0.014 0.000 1.177 23 L HN 0.580 nan 8.230 nan 0.000 0.429 24 L N 5.024 126.242 121.223 -0.008 0.000 2.369 24 L HA 0.265 4.605 4.340 -0.001 0.000 0.279 24 L C -0.469 176.391 176.870 -0.017 0.000 1.108 24 L CA -0.008 54.826 54.840 -0.010 0.000 0.852 24 L CB 0.370 42.426 42.059 -0.006 0.000 1.169 24 L HN 0.594 nan 8.230 nan 0.000 0.452 25 D N 1.815 122.203 120.400 -0.019 0.000 2.420 25 D HA 0.108 4.747 4.640 -0.001 0.000 0.255 25 D C 1.113 177.398 176.300 -0.024 0.000 1.185 25 D CA -0.402 53.583 54.000 -0.025 0.000 0.904 25 D CB 1.427 42.211 40.800 -0.027 0.000 1.102 25 D HN 0.567 nan 8.370 nan 0.000 0.534 26 T N -0.279 114.260 114.554 -0.025 0.000 3.007 26 T HA 0.024 4.373 4.350 -0.001 0.000 0.270 26 T C 1.696 176.382 174.700 -0.023 0.000 1.107 26 T CA 0.716 62.803 62.100 -0.020 0.000 1.118 26 T CB 0.054 68.911 68.868 -0.017 0.000 0.889 26 T HN 0.300 nan 8.240 nan 0.000 0.506 27 G N 0.613 109.395 108.800 -0.031 0.000 2.985 27 G HA2 0.505 4.464 3.960 -0.001 0.000 0.209 27 G HA3 0.505 4.464 3.960 -0.001 0.000 0.209 27 G C 0.395 175.274 174.900 -0.035 0.000 1.165 27 G CA 0.020 45.100 45.100 -0.033 0.000 0.776 27 G HN 0.819 nan 8.290 nan 0.000 0.541 28 A N 0.262 123.063 122.820 -0.032 0.000 2.288 28 A HA 0.548 4.867 4.320 -0.001 0.000 0.320 28 A C 0.603 178.171 177.584 -0.027 0.000 1.217 28 A CA -0.503 51.512 52.037 -0.036 0.000 0.840 28 A CB 0.992 19.971 19.000 -0.035 0.000 1.179 28 A HN 0.028 nan 8.150 nan 0.000 0.504 29 D N 0.818 121.202 120.400 -0.028 0.000 2.178 29 D HA -0.031 4.608 4.640 -0.001 0.000 0.202 29 D C 0.031 176.324 176.300 -0.010 0.000 0.974 29 D CA 1.553 55.544 54.000 -0.016 0.000 0.841 29 D CB 0.273 41.065 40.800 -0.014 0.000 0.953 29 D HN 0.638 nan 8.370 nan 0.000 0.478 30 D N -0.833 119.558 120.400 -0.015 0.000 2.450 30 D HA 0.273 4.912 4.640 -0.001 0.000 0.238 30 D C -0.427 175.868 176.300 -0.008 0.000 1.020 30 D CA -0.384 53.612 54.000 -0.005 0.000 1.010 30 D CB 1.596 42.395 40.800 -0.002 0.000 1.342 30 D HN -0.280 nan 8.370 nan 0.000 0.530 31 T N 0.579 115.134 114.554 0.002 0.000 2.749 31 T HA 0.460 4.809 4.350 -0.001 0.000 0.287 31 T C -0.224 174.476 174.700 0.000 0.000 0.970 31 T CA -0.496 61.603 62.100 -0.001 0.000 0.980 31 T CB 0.973 69.843 68.868 0.004 0.000 0.924 31 T HN 0.048 nan 8.240 nan 0.000 0.456 32 V N 5.435 125.342 119.914 -0.010 0.000 2.483 32 V HA 0.515 4.635 4.120 -0.001 0.000 0.297 32 V C -0.580 175.503 176.094 -0.019 0.000 1.027 32 V CA -0.949 61.344 62.300 -0.011 0.000 0.855 32 V CB 1.589 33.400 31.823 -0.020 0.000 0.995 32 V HN 0.713 nan 8.190 nan 0.000 0.424 33 I N 3.425 123.981 120.570 -0.023 0.000 2.530 33 I HA 0.406 4.575 4.170 -0.001 0.000 0.297 33 I C 0.655 176.749 176.117 -0.039 0.000 1.011 33 I CA -0.775 60.504 61.300 -0.035 0.000 1.107 33 I CB 2.046 40.015 38.000 -0.051 0.000 1.285 33 I HN 0.889 nan 8.210 nan 0.000 0.436 34 E N 4.882 125.060 120.200 -0.038 0.000 2.459 34 E HA 0.014 4.364 4.350 -0.001 0.000 0.264 34 E C -0.556 176.015 176.600 -0.048 0.000 1.055 34 E CA -0.391 55.986 56.400 -0.038 0.000 0.957 34 E CB 0.498 30.178 29.700 -0.032 0.000 0.952 34 E HN 0.405 nan 8.360 nan 0.000 0.448 35 E N 2.103 122.276 120.200 -0.046 0.000 2.529 35 E HA 0.025 4.375 4.350 -0.001 0.000 0.259 35 E C 0.139 176.705 176.600 -0.056 0.000 0.966 35 E CA 0.729 57.095 56.400 -0.056 0.000 0.937 35 E CB 0.212 29.882 29.700 -0.050 0.000 0.923 35 E HN 0.475 nan 8.360 nan 0.000 0.468 36 M N -1.038 118.520 119.600 -0.070 0.000 2.643 36 M HA 0.353 4.832 4.480 -0.001 0.000 0.276 36 M C -1.152 175.104 176.300 -0.073 0.000 1.200 36 M CA -0.894 54.365 55.300 -0.068 0.000 0.863 36 M CB 1.828 34.381 32.600 -0.079 0.000 1.711 36 M HN -0.016 nan 8.290 nan 0.000 0.492 37 S N 2.033 117.701 115.700 -0.053 0.000 2.474 37 S HA 0.654 5.123 4.470 -0.001 0.000 0.276 37 S C -0.882 173.677 174.600 -0.067 0.000 1.227 37 S CA -0.587 57.592 58.200 -0.036 0.000 1.050 37 S CB 0.518 63.712 63.200 -0.010 0.000 0.939 37 S HN 0.526 nan 8.310 nan 0.000 0.490 38 L N 6.533 127.704 121.223 -0.086 0.000 2.439 38 L HA 0.574 4.914 4.340 -0.001 0.000 0.270 38 L C -2.525 174.317 176.870 -0.046 0.000 0.972 38 L CA -1.748 52.981 54.840 -0.186 0.000 0.836 38 L CB 1.446 43.199 42.059 -0.510 0.000 1.255 38 L HN 0.332 nan 8.230 nan 0.000 0.404 39 P HA 0.623 nan 4.420 nan 0.000 0.272 39 P C -0.310 177.109 177.300 0.198 0.000 1.223 39 P CA 0.080 63.247 63.100 0.111 0.000 0.784 39 P CB 1.114 32.853 31.700 0.064 0.000 0.923 40 G N 0.187 109.165 108.800 0.296 0.000 2.375 40 G HA2 0.158 4.117 3.960 -0.001 0.000 0.663 40 G HA3 0.158 4.117 3.960 -0.001 0.000 0.663 40 G C -1.231 173.898 174.900 0.381 0.000 1.391 40 G CA -1.083 44.226 45.100 0.348 0.000 0.949 40 G HN 0.740 nan 8.290 nan 0.000 0.646 41 R N 0.492 121.103 120.500 0.184 0.000 2.490 41 R HA 0.706 5.045 4.340 -0.001 0.000 0.280 41 R C 0.562 176.817 176.300 -0.074 0.000 1.077 41 R CA -0.212 55.888 56.100 -0.001 0.000 1.065 41 R CB 0.405 30.663 30.300 -0.070 0.000 1.003 41 R HN 0.956 nan 8.270 nan 0.000 0.470 42 W N 2.839 123.929 121.300 -0.351 0.000 3.040 42 W HA 0.559 5.220 4.660 0.000 0.000 0.344 42 W C -1.516 174.847 176.519 -0.261 0.000 1.201 42 W CA -1.162 55.876 57.345 -0.512 0.000 1.119 42 W CB 0.583 29.413 29.460 -1.050 0.000 1.478 42 W HN 0.602 nan 8.180 nan 0.000 0.586 43 K N 0.721 121.179 120.400 0.097 0.000 2.508 43 K HA 0.578 4.897 4.320 -0.001 0.000 0.260 43 K C -2.976 173.798 176.600 0.291 0.000 0.949 43 K CA -1.834 54.477 56.287 0.040 0.000 0.834 43 K CB 2.482 34.960 32.500 -0.036 0.000 1.365 43 K HN -0.004 nan 8.250 nan 0.000 0.437 44 P HA 0.171 nan 4.420 nan 0.000 0.275 44 P C -1.299 176.081 177.300 0.134 0.000 1.228 44 P CA -0.226 63.019 63.100 0.242 0.000 0.786 44 P CB 1.003 32.824 31.700 0.202 0.000 0.927 45 K N 1.817 122.287 120.400 0.117 0.000 2.551 45 K HA 0.492 4.811 4.320 -0.001 0.000 0.269 45 K C -0.923 175.742 176.600 0.107 0.000 0.949 45 K CA -0.778 55.569 56.287 0.099 0.000 0.849 45 K CB 1.521 34.076 32.500 0.093 0.000 1.411 45 K HN 0.308 nan 8.250 nan 0.000 0.432 46 M N 3.287 122.968 119.600 0.135 0.000 2.363 46 M HA 0.437 4.916 4.480 -0.001 0.000 0.343 46 M C -0.678 175.779 176.300 0.262 0.000 1.165 46 M CA -0.838 54.590 55.300 0.213 0.000 1.046 46 M CB 0.762 33.511 32.600 0.249 0.000 1.648 46 M HN 0.595 nan 8.290 nan 0.000 0.452 47 I N 0.914 121.593 120.570 0.181 0.000 2.730 47 I HA 0.799 4.968 4.170 -0.001 0.000 0.298 47 I C -0.267 175.596 176.117 -0.422 0.000 1.089 47 I CA -0.067 61.215 61.300 -0.030 0.000 1.041 47 I CB 2.344 40.318 38.000 -0.043 0.000 1.235 47 I HN 0.717 nan 8.210 nan 0.000 0.423 48 G N 2.970 111.195 108.800 -0.958 0.000 2.537 48 G HA2 0.818 4.777 3.960 -0.001 0.000 0.308 48 G HA3 0.818 4.777 3.960 -0.001 0.000 0.308 48 G C -0.838 173.684 174.900 -0.631 0.000 1.237 48 G CA -0.268 43.960 45.100 -1.452 0.000 0.968 48 G HN 0.992 nan 8.290 nan 0.000 0.481 49 G N -0.931 107.609 108.800 -0.433 0.000 2.772 49 G HA2 0.396 4.355 3.960 -0.001 0.000 0.284 49 G HA3 0.396 4.355 3.960 -0.001 0.000 0.284 49 G C 0.539 175.364 174.900 -0.126 0.000 1.217 49 G CA -0.091 44.880 45.100 -0.216 0.000 0.831 49 G HN 0.647 nan 8.290 nan 0.000 0.523 50 I N 0.870 121.394 120.570 -0.077 0.000 2.248 50 I HA 0.013 4.182 4.170 -0.001 0.000 0.248 50 I C 2.300 178.407 176.117 -0.017 0.000 1.107 50 I CA 2.635 63.911 61.300 -0.040 0.000 1.373 50 I CB 0.049 38.029 38.000 -0.033 0.000 1.055 50 I HN 0.514 nan 8.210 nan 0.000 0.418 51 G N -1.405 107.387 108.800 -0.014 0.000 3.044 51 G HA2 0.554 4.513 3.960 -0.001 0.000 0.223 51 G HA3 0.554 4.513 3.960 -0.001 0.000 0.223 51 G C 0.573 175.501 174.900 0.047 0.000 1.123 51 G CA 0.414 45.522 45.100 0.012 0.000 0.765 51 G HN 0.769 nan 8.290 nan 0.000 0.546 52 G N -0.695 108.146 108.800 0.067 0.000 2.278 52 G HA2 0.236 4.195 3.960 -0.001 0.000 0.265 52 G HA3 0.236 4.195 3.960 -0.001 0.000 0.265 52 G C -1.489 173.528 174.900 0.194 0.000 1.329 52 G CA -1.034 44.185 45.100 0.199 0.000 1.017 52 G HN 0.152 nan 8.290 nan 0.000 0.472 53 F N 0.770 120.721 119.950 0.002 0.000 2.507 53 F HA 0.824 5.350 4.527 -0.001 0.000 0.327 53 F C 0.956 176.757 175.800 0.002 0.000 1.068 53 F CA -0.900 57.102 58.000 0.003 0.000 0.965 53 F CB 1.790 40.793 39.000 0.005 0.000 1.192 53 F HN 0.630 nan 8.300 nan 0.000 0.476 54 I N -0.774 119.881 120.570 0.141 0.000 2.846 54 I HA 0.594 4.763 4.170 -0.001 0.000 0.307 54 I C -0.915 175.259 176.117 0.095 0.000 1.053 54 I CA -1.172 60.181 61.300 0.090 0.000 1.050 54 I CB 2.150 40.169 38.000 0.031 0.000 1.239 54 I HN 0.452 nan 8.210 nan 0.000 0.439 55 K N 3.728 124.168 120.400 0.068 0.000 2.234 55 K HA 0.631 4.951 4.320 -0.001 0.000 0.282 55 K C -0.737 175.880 176.600 0.029 0.000 1.039 55 K CA -0.565 55.758 56.287 0.061 0.000 0.928 55 K CB 1.310 33.842 32.500 0.053 0.000 1.039 55 K HN 0.667 nan 8.250 nan 0.000 0.470 56 V N 0.699 120.632 119.914 0.032 0.000 3.158 56 V HA 0.611 4.731 4.120 -0.001 0.000 0.311 56 V C -0.933 175.152 176.094 -0.015 0.000 1.181 56 V CA -1.310 60.989 62.300 -0.002 0.000 1.054 56 V CB 1.761 33.595 31.823 0.018 0.000 1.085 56 V HN 0.743 nan 8.190 nan 0.000 0.446 57 R N 1.396 121.844 120.500 -0.087 0.000 2.229 57 R HA 0.440 4.779 4.340 -0.001 0.000 0.328 57 R C -0.520 175.803 176.300 0.039 0.000 1.009 57 R CA -0.346 55.667 56.100 -0.145 0.000 0.864 57 R CB 1.457 31.355 30.300 -0.669 0.000 1.085 57 R HN 0.865 nan 8.270 nan 0.000 0.453 58 Q N 3.568 123.427 119.800 0.099 0.000 2.349 58 Q HA 0.138 4.478 4.340 -0.001 0.000 0.254 58 Q C -1.358 174.683 176.000 0.069 0.000 0.980 58 Q CA -0.331 55.541 55.803 0.115 0.000 0.924 58 Q CB 0.558 29.356 28.738 0.100 0.000 1.209 58 Q HN 0.498 nan 8.270 nan 0.000 0.445 59 Y N 2.935 123.313 120.300 0.130 0.000 2.342 59 Y HA 0.260 4.810 4.550 -0.001 0.000 0.338 59 Y C -0.168 175.781 175.900 0.083 0.000 0.965 59 Y CA -0.781 57.398 58.100 0.130 0.000 1.159 59 Y CB 1.175 39.694 38.460 0.098 0.000 1.157 59 Y HN 0.595 nan 8.280 nan 0.000 0.486 60 D N 2.221 122.734 120.400 0.189 0.000 2.294 60 D HA 0.170 4.809 4.640 -0.001 0.000 0.250 60 D C -0.172 176.201 176.300 0.122 0.000 1.058 60 D CA -0.236 53.839 54.000 0.126 0.000 0.950 60 D CB 0.977 41.824 40.800 0.078 0.000 1.158 60 D HN 0.557 nan 8.370 nan 0.000 0.453 61 Q N -0.261 119.591 119.800 0.086 0.000 2.463 61 Q HA -0.168 4.171 4.340 -0.001 0.000 0.299 61 Q C -0.575 175.467 176.000 0.070 0.000 1.353 61 Q CA 0.297 56.140 55.803 0.067 0.000 0.828 61 Q CB -0.762 28.011 28.738 0.058 0.000 1.157 61 Q HN 0.356 nan 8.270 nan 0.000 0.436 62 I N 1.145 121.756 120.570 0.069 0.000 2.396 62 I HA 0.281 4.450 4.170 -0.001 0.000 0.292 62 I C 0.843 176.974 176.117 0.023 0.000 0.999 62 I CA -0.492 60.835 61.300 0.044 0.000 1.310 62 I CB 1.050 39.066 38.000 0.027 0.000 1.404 62 I HN 0.167 nan 8.210 nan 0.000 0.496 63 I N 7.178 127.756 120.570 0.013 0.000 2.371 63 I HA 0.362 4.531 4.170 -0.001 0.000 0.290 63 I C 0.087 176.203 176.117 -0.001 0.000 1.028 63 I CA -0.026 61.280 61.300 0.010 0.000 1.345 63 I CB 1.028 39.034 38.000 0.010 0.000 1.407 63 I HN 0.434 nan 8.210 nan 0.000 0.501 64 I N 5.765 126.338 120.570 0.005 0.000 2.769 64 I HA 0.394 4.563 4.170 -0.001 0.000 0.298 64 I C -0.953 175.172 176.117 0.013 0.000 1.128 64 I CA -0.386 60.914 61.300 0.001 0.000 1.031 64 I CB 2.255 40.255 38.000 -0.001 0.000 1.235 64 I HN 0.645 nan 8.210 nan 0.000 0.423 65 E N 7.430 127.637 120.200 0.011 0.000 2.171 65 E HA 0.508 4.857 4.350 -0.001 0.000 0.271 65 E C -1.645 174.973 176.600 0.031 0.000 0.916 65 E CA -0.697 55.717 56.400 0.023 0.000 0.774 65 E CB 1.602 31.307 29.700 0.009 0.000 1.128 65 E HN 0.571 nan 8.360 nan 0.000 0.403 66 I N 3.710 124.319 120.570 0.064 0.000 2.411 66 I HA 0.315 4.484 4.170 -0.001 0.000 0.284 66 I C 0.281 176.473 176.117 0.125 0.000 1.012 66 I CA -0.446 60.898 61.300 0.073 0.000 1.119 66 I CB 1.692 39.728 38.000 0.060 0.000 1.261 66 I HN 0.796 nan 8.210 nan 0.000 0.448 67 A N 4.832 127.699 122.820 0.078 0.000 2.704 67 A HA -0.085 4.234 4.320 -0.001 0.000 0.299 67 A C 1.509 179.106 177.584 0.022 0.000 1.507 67 A CA 1.049 53.131 52.037 0.075 0.000 0.776 67 A CB -1.797 17.276 19.000 0.121 0.000 1.027 67 A HN 1.827 nan 8.150 nan 0.000 0.475 68 G N -2.475 106.305 108.800 -0.033 0.000 2.199 68 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.254 68 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.254 68 G C -0.104 174.656 174.900 -0.232 0.000 0.982 68 G CA 0.924 45.935 45.100 -0.149 0.000 0.632 68 G HN 1.725 nan 8.290 nan 0.000 0.529 69 H N 0.287 119.357 119.070 0.000 0.000 2.459 69 H HA 0.623 5.179 4.556 -0.001 0.000 0.332 69 H C 0.311 175.639 175.328 0.000 0.000 1.094 69 H CA -0.595 55.454 56.048 0.001 0.000 1.224 69 H CB 1.487 31.250 29.762 0.002 0.000 1.449 69 H HN 0.036 nan 8.280 nan 0.000 0.484 70 K N 2.236 122.698 120.400 0.103 0.000 2.218 70 K HA 0.655 4.974 4.320 -0.001 0.000 0.276 70 K C -0.729 175.910 176.600 0.064 0.000 1.022 70 K CA -0.322 56.001 56.287 0.061 0.000 0.946 70 K CB 0.747 33.268 32.500 0.035 0.000 1.000 70 K HN 0.798 nan 8.250 nan 0.000 0.468 71 A N 4.431 127.277 122.820 0.044 0.000 2.515 71 A HA 0.767 5.086 4.320 -0.001 0.000 0.296 71 A C -1.102 176.498 177.584 0.025 0.000 1.094 71 A CA -0.803 51.253 52.037 0.033 0.000 0.718 71 A CB 1.078 20.095 19.000 0.028 0.000 1.307 71 A HN 0.629 nan 8.150 nan 0.000 0.408 72 I N 0.717 121.301 120.570 0.024 0.000 2.534 72 I HA 0.675 4.844 4.170 -0.001 0.000 0.288 72 I C 0.395 176.528 176.117 0.027 0.000 1.077 72 I CA -0.220 61.096 61.300 0.025 0.000 1.051 72 I CB 2.217 40.232 38.000 0.025 0.000 1.234 72 I HN 1.035 nan 8.210 nan 0.000 0.425 73 G N 3.191 112.011 108.800 0.033 0.000 2.427 73 G HA2 0.305 4.264 3.960 -0.001 0.000 0.306 73 G HA3 0.305 4.264 3.960 -0.001 0.000 0.306 73 G C -1.320 173.611 174.900 0.052 0.000 1.280 73 G CA -0.494 44.628 45.100 0.037 0.000 0.837 73 G HN 0.322 nan 8.290 nan 0.000 0.482 74 T N 0.396 114.983 114.554 0.055 0.000 2.851 74 T HA 0.520 4.870 4.350 -0.001 0.000 0.298 74 T C -0.115 174.629 174.700 0.074 0.000 0.977 74 T CA 0.031 62.178 62.100 0.077 0.000 1.126 74 T CB 1.256 70.165 68.868 0.069 0.000 0.916 74 T HN 0.538 nan 8.240 nan 0.000 0.529 75 V N 4.956 124.935 119.914 0.109 0.000 2.604 75 V HA 0.480 4.599 4.120 -0.001 0.000 0.305 75 V C -0.246 175.934 176.094 0.142 0.000 1.043 75 V CA -0.943 61.407 62.300 0.084 0.000 0.888 75 V CB 1.785 33.625 31.823 0.028 0.000 0.995 75 V HN 0.702 nan 8.190 nan 0.000 0.429 76 L N 4.599 125.877 121.223 0.092 0.000 2.295 76 L HA 0.706 5.045 4.340 -0.001 0.000 0.285 76 L C -0.705 176.204 176.870 0.066 0.000 1.035 76 L CA -0.775 54.125 54.840 0.100 0.000 0.806 76 L CB 1.766 43.859 42.059 0.056 0.000 1.214 76 L HN 0.314 nan 8.230 nan 0.000 0.426 77 V N 2.021 121.986 119.914 0.084 0.000 2.487 77 V HA 0.939 5.059 4.120 -0.001 0.000 0.298 77 V C 0.334 176.410 176.094 -0.029 0.000 1.028 77 V CA -0.200 62.108 62.300 0.013 0.000 0.860 77 V CB 1.421 33.252 31.823 0.013 0.000 0.991 77 V HN 1.009 nan 8.190 nan 0.000 0.427 78 G N 5.048 113.825 108.800 -0.038 0.000 2.428 78 G HA2 0.461 4.421 3.960 -0.001 0.000 0.304 78 G HA3 0.461 4.421 3.960 -0.001 0.000 0.304 78 G C -3.164 171.715 174.900 -0.034 0.000 1.303 78 G CA -0.551 44.523 45.100 -0.043 0.000 0.825 78 G HN 0.383 nan 8.290 nan 0.000 0.484 79 P HA 0.189 nan 4.420 nan 0.000 0.226 79 P C 0.220 177.509 177.300 -0.019 0.000 1.783 79 P CA 0.268 63.355 63.100 -0.021 0.000 0.980 79 P CB -0.063 31.628 31.700 -0.015 0.000 1.967 80 T N 1.468 116.008 114.554 -0.022 0.000 2.897 80 T HA 0.290 4.639 4.350 -0.001 0.000 0.294 80 T C -1.270 173.417 174.700 -0.021 0.000 1.004 80 T CA -1.687 60.399 62.100 -0.024 0.000 1.106 80 T CB 0.567 69.419 68.868 -0.027 0.000 0.949 80 T HN -0.007 nan 8.240 nan 0.000 0.520 81 P HA 0.120 nan 4.420 nan 0.000 0.219 81 P C -0.477 176.812 177.300 -0.018 0.000 1.150 81 P CA 0.428 63.517 63.100 -0.018 0.000 0.814 81 P CB 0.238 31.928 31.700 -0.017 0.000 0.787 82 V N -0.094 119.807 119.914 -0.020 0.000 2.888 82 V HA 0.243 4.362 4.120 -0.001 0.000 0.309 82 V C -0.536 175.545 176.094 -0.021 0.000 1.114 82 V CA -1.088 61.200 62.300 -0.019 0.000 0.940 82 V CB 2.124 33.935 31.823 -0.019 0.000 1.021 82 V HN -0.135 nan 8.190 nan 0.000 0.426 83 N N 3.914 122.602 118.700 -0.020 0.000 2.475 83 N HA 0.454 5.193 4.740 -0.001 0.000 0.267 83 N C -0.548 174.950 175.510 -0.019 0.000 1.169 83 N CA -0.009 53.029 53.050 -0.021 0.000 0.947 83 N CB 1.224 39.698 38.487 -0.021 0.000 1.061 83 N HN 0.756 nan 8.380 nan 0.000 0.466 84 I N -0.792 119.766 120.570 -0.020 0.000 2.545 84 I HA 0.504 4.674 4.170 -0.001 0.000 0.292 84 I C -0.910 175.198 176.117 -0.016 0.000 1.040 84 I CA -0.830 60.459 61.300 -0.020 0.000 1.068 84 I CB 1.503 39.488 38.000 -0.025 0.000 1.251 84 I HN 0.105 nan 8.210 nan 0.000 0.424 85 I N 5.704 126.266 120.570 -0.014 0.000 2.307 85 I HA 0.574 4.744 4.170 -0.001 0.000 0.289 85 I C 0.865 176.974 176.117 -0.013 0.000 1.021 85 I CA -0.111 61.183 61.300 -0.010 0.000 1.224 85 I CB 0.341 38.337 38.000 -0.006 0.000 1.376 85 I HN 0.925 nan 8.210 nan 0.000 0.470 86 G N 5.657 114.449 108.800 -0.012 0.000 2.642 86 G HA2 0.421 4.380 3.960 -0.001 0.000 0.291 86 G HA3 0.421 4.380 3.960 -0.001 0.000 0.291 86 G C 0.829 175.723 174.900 -0.011 0.000 1.345 86 G CA -0.533 44.558 45.100 -0.014 0.000 1.043 86 G HN 0.545 nan 8.290 nan 0.000 0.528 87 R N 0.134 120.628 120.500 -0.011 0.000 2.152 87 R HA -0.123 4.217 4.340 -0.001 0.000 0.232 87 R C 2.346 178.642 176.300 -0.005 0.000 1.117 87 R CA 1.385 57.480 56.100 -0.009 0.000 0.981 87 R CB -0.147 30.149 30.300 -0.007 0.000 0.870 87 R HN 0.691 nan 8.270 nan 0.000 0.451 88 N N 1.167 119.867 118.700 -0.001 0.000 2.289 88 N HA -0.184 4.556 4.740 -0.001 0.000 0.184 88 N C 1.473 176.985 175.510 0.003 0.000 1.016 88 N CA 1.391 54.443 53.050 0.004 0.000 0.872 88 N CB -0.157 38.336 38.487 0.011 0.000 0.973 88 N HN 0.306 nan 8.380 nan 0.000 0.433 89 L N -0.310 120.913 121.223 -0.000 0.000 2.537 89 L HA 0.234 4.573 4.340 -0.001 0.000 0.224 89 L C 2.365 179.227 176.870 -0.014 0.000 1.065 89 L CA -0.036 54.803 54.840 -0.002 0.000 0.860 89 L CB -0.117 41.944 42.059 0.002 0.000 1.086 89 L HN -0.035 nan 8.230 nan 0.000 0.482 90 L N 0.356 121.568 121.223 -0.018 0.000 2.079 90 L HA -0.203 4.136 4.340 -0.001 0.000 0.210 90 L C 2.793 179.641 176.870 -0.037 0.000 1.081 90 L CA 2.039 56.861 54.840 -0.031 0.000 0.752 90 L CB -0.988 41.056 42.059 -0.025 0.000 0.896 90 L HN 0.448 nan 8.230 nan 0.000 0.433 91 T N -3.704 110.835 114.554 -0.024 0.000 2.867 91 T HA -0.212 4.138 4.350 -0.001 0.000 0.268 91 T C 1.781 176.464 174.700 -0.027 0.000 1.057 91 T CA 0.871 62.957 62.100 -0.023 0.000 1.136 91 T CB -0.238 68.623 68.868 -0.012 0.000 0.874 91 T HN 0.360 nan 8.240 nan 0.000 0.466 92 Q N 0.812 120.599 119.800 -0.022 0.000 2.167 92 Q HA 0.067 4.406 4.340 -0.001 0.000 0.202 92 Q C 2.341 178.320 176.000 -0.034 0.000 0.970 92 Q CA 1.311 57.104 55.803 -0.017 0.000 0.855 92 Q CB -0.317 28.419 28.738 -0.003 0.000 0.911 92 Q HN 0.830 nan 8.270 nan 0.000 0.438 93 I N -4.389 116.138 120.570 -0.070 0.000 3.793 93 I HA 0.324 4.493 4.170 -0.001 0.000 0.315 93 I C 0.840 176.831 176.117 -0.211 0.000 1.275 93 I CA 0.658 61.862 61.300 -0.160 0.000 1.214 93 I CB 0.059 37.916 38.000 -0.238 0.000 1.018 93 I HN 0.151 nan 8.210 nan 0.000 0.439 94 G N 1.812 110.542 108.800 -0.118 0.000 2.132 94 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.228 94 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.228 94 G C 0.306 175.152 174.900 -0.090 0.000 1.000 94 G CA -0.026 45.019 45.100 -0.091 0.000 0.693 94 G HN 0.900 nan 8.290 nan 0.000 0.515 95 A N 0.144 122.910 122.820 -0.089 0.000 2.388 95 A HA 0.847 5.166 4.320 -0.001 0.000 0.257 95 A C 0.781 178.345 177.584 -0.033 0.000 1.095 95 A CA 1.065 53.063 52.037 -0.065 0.000 0.791 95 A CB 0.560 19.524 19.000 -0.059 0.000 1.029 95 A HN 1.828 nan 8.150 nan 0.000 0.489 96 T N -0.348 114.196 114.554 -0.018 0.000 2.906 96 T HA 0.598 4.948 4.350 -0.001 0.000 0.295 96 T C -0.803 173.909 174.700 0.020 0.000 1.075 96 T CA -0.728 61.372 62.100 -0.000 0.000 1.005 96 T CB 1.089 69.955 68.868 -0.003 0.000 1.136 96 T HN 0.595 nan 8.240 nan 0.000 0.498 97 L N 2.154 123.403 121.223 0.044 0.000 2.289 97 L HA 0.563 4.903 4.340 -0.001 0.000 0.285 97 L C -0.526 176.420 176.870 0.126 0.000 1.049 97 L CA -0.369 54.525 54.840 0.090 0.000 0.804 97 L CB 0.752 42.875 42.059 0.106 0.000 1.195 97 L HN 0.727 nan 8.230 nan 0.000 0.428 98 N N 5.043 123.833 118.700 0.150 0.000 2.272 98 N HA 0.727 5.466 4.740 -0.001 0.000 0.305 98 N C -1.279 174.387 175.510 0.259 0.000 1.103 98 N CA -0.180 52.937 53.050 0.112 0.000 0.791 98 N CB 2.522 41.040 38.487 0.051 0.000 1.356 98 N HN 0.529 nan 8.380 nan 0.000 0.486 99 F N 0.000 119.944 119.950 -0.010 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 99 F CA 0.000 57.994 58.000 -0.009 0.000 1.383 99 F CB 0.000 38.989 39.000 -0.018 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574