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 3ggx_1_B 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 63.115 63.100 0.025 0.000 0.800 1 P CB 0.000 31.716 31.700 0.027 0.000 0.726 2 Q N 1.035 120.847 119.800 0.021 0.000 2.413 2 Q HA 0.544 4.886 4.340 0.004 0.000 0.258 2 Q C -0.927 175.092 176.000 0.031 0.000 1.037 2 Q CA -0.493 55.323 55.803 0.022 0.000 0.764 2 Q CB 0.609 29.363 28.738 0.027 0.000 1.217 2 Q HN 0.362 nan 8.270 nan 0.000 0.490 3 I N 3.872 124.455 120.570 0.022 0.000 2.304 3 I HA 0.189 4.361 4.170 0.004 0.000 0.291 3 I C 0.987 177.119 176.117 0.026 0.000 1.018 3 I CA -0.408 60.909 61.300 0.028 0.000 1.260 3 I CB 1.330 39.338 38.000 0.014 0.000 1.390 3 I HN 0.595 nan 8.210 nan 0.000 0.475 4 T N 3.819 118.409 114.554 0.060 0.000 2.729 4 T HA 0.396 4.749 4.350 0.004 0.000 0.298 4 T C 0.476 175.155 174.700 -0.035 0.000 1.013 4 T CA -0.402 61.717 62.100 0.032 0.000 0.957 4 T CB 0.991 69.974 68.868 0.191 0.000 1.130 4 T HN 0.503 nan 8.240 nan 0.000 0.526 5 L N -0.844 120.251 121.223 -0.214 0.000 3.267 5 L HA 0.339 4.682 4.340 0.004 0.000 0.289 5 L C 0.904 177.653 176.870 -0.201 0.000 1.260 5 L CA -0.531 54.192 54.840 -0.195 0.000 1.034 5 L CB -0.023 41.897 42.059 -0.231 0.000 1.413 5 L HN 0.747 nan 8.230 nan 0.000 0.594 6 W N 0.859 122.156 121.300 -0.004 0.000 2.465 6 W HA -0.015 4.647 4.660 0.003 0.000 0.268 6 W C 0.955 177.470 176.519 -0.006 0.000 1.242 6 W CA 0.278 57.620 57.345 -0.005 0.000 1.248 6 W CB 0.093 29.551 29.460 -0.003 0.000 1.118 6 W HN 0.222 nan 8.180 nan 0.000 0.587 7 Q N -0.135 119.766 119.800 0.169 0.000 2.433 7 Q HA 0.338 4.680 4.340 0.004 0.000 0.279 7 Q C -0.151 175.873 176.000 0.040 0.000 1.105 7 Q CA -1.214 54.645 55.803 0.093 0.000 0.815 7 Q CB 1.649 30.440 28.738 0.089 0.000 1.403 7 Q HN -0.040 nan 8.270 nan 0.000 0.435 8 R N 1.239 121.753 120.500 0.023 0.000 2.570 8 R HA 0.131 4.473 4.340 0.004 0.000 0.277 8 R C -2.116 174.189 176.300 0.009 0.000 1.039 8 R CA -1.182 54.921 56.100 0.005 0.000 1.065 8 R CB -0.491 29.810 30.300 0.002 0.000 0.964 8 R HN 0.293 nan 8.270 nan 0.000 0.428 9 P HA 0.078 nan 4.420 nan 0.000 0.237 9 P C -0.643 176.659 177.300 0.003 0.000 1.788 9 P CA 0.134 63.235 63.100 0.002 0.000 1.061 9 P CB 0.150 31.844 31.700 -0.009 0.000 1.967 10 L N 2.880 124.107 121.223 0.008 0.000 2.290 10 L HA 0.375 4.717 4.340 0.004 0.000 0.284 10 L C 0.975 177.850 176.870 0.009 0.000 1.078 10 L CA -0.641 54.203 54.840 0.007 0.000 0.815 10 L CB 1.351 43.415 42.059 0.007 0.000 1.162 10 L HN 0.107 nan 8.230 nan 0.000 0.435 11 V N -0.145 119.774 119.914 0.008 0.000 3.164 11 V HA 0.626 4.748 4.120 0.004 0.000 0.313 11 V C -0.112 175.989 176.094 0.011 0.000 1.188 11 V CA -0.665 61.642 62.300 0.012 0.000 1.058 11 V CB 2.024 33.855 31.823 0.013 0.000 1.110 11 V HN 0.572 nan 8.190 nan 0.000 0.453 12 T N 3.063 117.626 114.554 0.015 0.000 2.799 12 T HA 0.716 5.068 4.350 0.004 0.000 0.286 12 T C -0.149 174.560 174.700 0.015 0.000 0.973 12 T CA -0.001 62.107 62.100 0.013 0.000 1.035 12 T CB 0.563 69.439 68.868 0.013 0.000 0.932 12 T HN 0.921 nan 8.240 nan 0.000 0.469 13 I N 0.161 120.737 120.570 0.010 0.000 2.957 13 I HA 0.801 4.973 4.170 0.004 0.000 0.310 13 I C -0.790 175.331 176.117 0.006 0.000 1.063 13 I CA -1.294 60.013 61.300 0.011 0.000 1.033 13 I CB 2.277 40.282 38.000 0.008 0.000 1.230 13 I HN 0.405 nan 8.210 nan 0.000 0.447 14 K N 4.965 125.368 120.400 0.006 0.000 2.502 14 K HA 0.642 4.964 4.320 0.004 0.000 0.254 14 K C -2.010 174.588 176.600 -0.004 0.000 0.947 14 K CA -0.609 55.678 56.287 0.000 0.000 0.834 14 K CB 1.968 34.469 32.500 0.002 0.000 1.112 14 K HN 0.841 nan 8.250 nan 0.000 0.427 15 I N 3.096 123.659 120.570 -0.012 0.000 2.499 15 I HA 0.420 4.592 4.170 0.004 0.000 0.288 15 I C 0.259 176.362 176.117 -0.025 0.000 1.048 15 I CA 0.031 61.319 61.300 -0.019 0.000 1.062 15 I CB 1.661 39.645 38.000 -0.027 0.000 1.238 15 I HN 0.906 nan 8.210 nan 0.000 0.426 16 G N 4.967 113.754 108.800 -0.023 0.000 2.338 16 G HA2 -0.144 3.818 3.960 0.004 0.000 0.296 16 G HA3 -0.144 3.818 3.960 0.004 0.000 0.296 16 G C 1.029 175.918 174.900 -0.018 0.000 1.040 16 G CA 0.478 45.564 45.100 -0.023 0.000 1.004 16 G HN 2.010 nan 8.290 nan 0.000 0.509 17 G N -1.759 107.033 108.800 -0.012 0.000 2.238 17 G HA2 -0.325 3.637 3.960 0.004 0.000 0.270 17 G HA3 -0.325 3.637 3.960 0.004 0.000 0.270 17 G C 0.492 175.386 174.900 -0.011 0.000 0.977 17 G CA 1.567 46.661 45.100 -0.010 0.000 0.639 17 G HN 1.201 nan 8.290 nan 0.000 0.544 18 Q N -0.578 119.214 119.800 -0.014 0.000 2.227 18 Q HA 0.732 5.075 4.340 0.004 0.000 0.245 18 Q C 0.225 176.218 176.000 -0.011 0.000 0.926 18 Q CA -0.578 55.217 55.803 -0.014 0.000 0.895 18 Q CB 1.499 30.225 28.738 -0.020 0.000 1.230 18 Q HN 0.370 nan 8.270 nan 0.000 0.450 19 L N 1.840 123.057 121.223 -0.009 0.000 2.309 19 L HA 0.555 4.898 4.340 0.004 0.000 0.282 19 L C -0.176 176.690 176.870 -0.007 0.000 1.036 19 L CA -0.419 54.417 54.840 -0.006 0.000 0.806 19 L CB 0.950 43.007 42.059 -0.003 0.000 1.220 19 L HN 0.528 nan 8.230 nan 0.000 0.429 20 K N 1.644 122.041 120.400 -0.006 0.000 2.318 20 K HA 0.539 4.862 4.320 0.004 0.000 0.265 20 K C -1.314 175.284 176.600 -0.003 0.000 1.055 20 K CA -0.999 55.283 56.287 -0.007 0.000 0.896 20 K CB 2.170 34.662 32.500 -0.012 0.000 1.479 20 K HN 0.385 nan 8.250 nan 0.000 0.449 21 E N 0.255 120.453 120.200 -0.004 0.000 2.187 21 E HA 0.605 4.957 4.350 0.004 0.000 0.268 21 E C -1.675 174.923 176.600 -0.003 0.000 0.896 21 E CA -0.665 55.734 56.400 -0.001 0.000 0.766 21 E CB 2.009 31.709 29.700 -0.001 0.000 1.142 21 E HN 0.598 nan 8.360 nan 0.000 0.408 22 A N 3.197 126.016 122.820 -0.001 0.000 2.498 22 A HA 0.571 4.894 4.320 0.004 0.000 0.298 22 A C -1.710 175.873 177.584 -0.002 0.000 1.075 22 A CA -0.716 51.320 52.037 -0.002 0.000 0.714 22 A CB 1.289 20.289 19.000 -0.001 0.000 1.299 22 A HN 0.474 nan 8.150 nan 0.000 0.407 23 L N 2.132 123.352 121.223 -0.004 0.000 2.265 23 L HA 0.507 4.849 4.340 0.004 0.000 0.289 23 L C -0.679 176.187 176.870 -0.008 0.000 1.033 23 L CA -0.281 54.556 54.840 -0.006 0.000 0.814 23 L CB 0.547 42.601 42.059 -0.008 0.000 1.203 23 L HN 0.586 nan 8.230 nan 0.000 0.423 24 L N 5.176 126.394 121.223 -0.008 0.000 2.638 24 L HA 0.153 4.495 4.340 0.004 0.000 0.273 24 L C -0.151 176.711 176.870 -0.015 0.000 1.147 24 L CA 0.256 55.089 54.840 -0.012 0.000 0.941 24 L CB -0.214 41.836 42.059 -0.014 0.000 1.251 24 L HN 0.617 nan 8.230 nan 0.000 0.479 25 D N 2.398 122.790 120.400 -0.013 0.000 2.462 25 D HA 0.077 4.719 4.640 0.004 0.000 0.249 25 D C 1.341 177.633 176.300 -0.014 0.000 1.117 25 D CA -0.359 53.632 54.000 -0.015 0.000 0.900 25 D CB 1.300 42.092 40.800 -0.014 0.000 1.039 25 D HN 0.579 nan 8.370 nan 0.000 0.516 26 T N -0.286 114.259 114.554 -0.016 0.000 3.025 26 T HA -0.028 4.324 4.350 0.004 0.000 0.270 26 T C 1.502 176.194 174.700 -0.012 0.000 1.126 26 T CA 0.719 62.812 62.100 -0.012 0.000 1.105 26 T CB 0.056 68.918 68.868 -0.010 0.000 0.884 26 T HN 0.290 nan 8.240 nan 0.000 0.522 27 G N 0.191 108.981 108.800 -0.017 0.000 3.337 27 G HA2 0.573 4.535 3.960 0.004 0.000 0.246 27 G HA3 0.573 4.535 3.960 0.004 0.000 0.246 27 G C 0.225 175.115 174.900 -0.017 0.000 1.131 27 G CA -0.042 45.047 45.100 -0.019 0.000 0.773 27 G HN 0.791 nan 8.290 nan 0.000 0.544 28 A N 0.248 123.061 122.820 -0.012 0.000 2.304 28 A HA 0.566 4.889 4.320 0.004 0.000 0.314 28 A C 0.492 178.076 177.584 0.000 0.000 1.187 28 A CA -0.491 51.541 52.037 -0.007 0.000 0.810 28 A CB 1.113 20.110 19.000 -0.007 0.000 1.183 28 A HN 0.015 nan 8.150 nan 0.000 0.487 29 D N 0.861 121.264 120.400 0.004 0.000 2.117 29 D HA -0.039 4.603 4.640 0.004 0.000 0.198 29 D C -0.043 176.266 176.300 0.015 0.000 0.982 29 D CA 1.625 55.632 54.000 0.011 0.000 0.828 29 D CB 0.235 41.045 40.800 0.016 0.000 0.967 29 D HN 0.593 nan 8.370 nan 0.000 0.464 30 D N -0.676 119.735 120.400 0.017 0.000 2.340 30 D HA 0.287 4.930 4.640 0.004 0.000 0.243 30 D C -0.311 176.000 176.300 0.020 0.000 0.988 30 D CA -0.282 53.732 54.000 0.023 0.000 0.959 30 D CB 1.526 42.344 40.800 0.031 0.000 1.226 30 D HN -0.240 nan 8.370 nan 0.000 0.509 31 T N 0.408 114.977 114.554 0.025 0.000 2.806 31 T HA 0.492 4.844 4.350 0.004 0.000 0.290 31 T C -0.148 174.567 174.700 0.026 0.000 0.966 31 T CA -0.505 61.608 62.100 0.021 0.000 1.060 31 T CB 0.893 69.774 68.868 0.023 0.000 0.927 31 T HN 0.033 nan 8.240 nan 0.000 0.485 32 V N 4.872 124.796 119.914 0.017 0.000 2.525 32 V HA 0.498 4.620 4.120 0.004 0.000 0.299 32 V C -0.444 175.654 176.094 0.007 0.000 1.034 32 V CA -0.908 61.403 62.300 0.018 0.000 0.863 32 V CB 1.415 33.246 31.823 0.013 0.000 0.999 32 V HN 0.722 nan 8.190 nan 0.000 0.423 33 L N 2.493 123.719 121.223 0.004 0.000 2.322 33 L HA 0.606 4.948 4.340 0.004 0.000 0.269 33 L C 0.435 177.293 176.870 -0.019 0.000 1.012 33 L CA -0.779 54.054 54.840 -0.012 0.000 0.815 33 L CB 1.655 43.700 42.059 -0.024 0.000 1.295 33 L HN 0.570 nan 8.230 nan 0.000 0.438 34 E N 0.767 120.952 120.200 -0.024 0.000 2.413 34 E HA -0.011 4.342 4.350 0.004 0.000 0.263 34 E C -0.507 176.070 176.600 -0.038 0.000 1.015 34 E CA -0.271 56.113 56.400 -0.027 0.000 0.916 34 E CB 0.576 30.262 29.700 -0.024 0.000 0.947 34 E HN 0.333 nan 8.360 nan 0.000 0.440 35 E N 2.736 122.912 120.200 -0.040 0.000 3.025 35 E HA -0.143 4.209 4.350 0.004 0.000 0.248 35 E C -0.514 176.051 176.600 -0.058 0.000 0.938 35 E CA 1.069 57.437 56.400 -0.053 0.000 0.958 35 E CB -0.081 29.590 29.700 -0.047 0.000 0.898 35 E HN 0.343 nan 8.360 nan 0.000 0.537 36 M N 0.448 120.001 119.600 -0.078 0.000 2.843 36 M HA 0.703 5.185 4.480 0.004 0.000 0.273 36 M C -0.455 175.775 176.300 -0.117 0.000 1.286 36 M CA -0.967 54.281 55.300 -0.087 0.000 0.807 36 M CB 1.279 33.823 32.600 -0.094 0.000 1.684 36 M HN 0.212 nan 8.290 nan 0.000 0.458 37 S N 0.946 116.578 115.700 -0.112 0.000 2.509 37 S HA 0.909 5.382 4.470 0.004 0.000 0.297 37 S C -0.845 173.638 174.600 -0.196 0.000 1.118 37 S CA -0.749 57.379 58.200 -0.120 0.000 1.074 37 S CB 0.921 64.092 63.200 -0.048 0.000 1.038 37 S HN 0.623 nan 8.310 nan 0.000 0.498 38 L N 3.175 124.227 121.223 -0.284 0.000 2.482 38 L HA 0.502 4.844 4.340 0.004 0.000 0.263 38 L C -2.247 174.544 176.870 -0.132 0.000 0.957 38 L CA -1.805 52.818 54.840 -0.362 0.000 0.836 38 L CB 2.682 44.216 42.059 -0.875 0.000 1.324 38 L HN 0.534 nan 8.230 nan 0.000 0.406 39 P HA 0.282 nan 4.420 nan 0.000 0.270 39 P C 0.115 177.553 177.300 0.230 0.000 1.227 39 P CA 0.474 63.629 63.100 0.091 0.000 0.788 39 P CB 0.764 32.498 31.700 0.057 0.000 0.926 40 G N 0.577 109.506 108.800 0.215 0.000 2.710 40 G HA2 -0.136 3.826 3.960 0.004 0.000 0.668 40 G HA3 -0.136 3.826 3.960 0.004 0.000 0.668 40 G C -0.976 174.073 174.900 0.247 0.000 1.320 40 G CA -0.825 44.400 45.100 0.210 0.000 0.860 40 G HN 0.731 nan 8.290 nan 0.000 0.538 41 R N 0.223 120.788 120.500 0.108 0.000 2.297 41 R HA 0.465 4.807 4.340 0.004 0.000 0.308 41 R C 0.514 176.743 176.300 -0.118 0.000 1.029 41 R CA -0.353 55.723 56.100 -0.039 0.000 0.929 41 R CB 0.906 31.133 30.300 -0.121 0.000 1.046 41 R HN 0.648 nan 8.270 nan 0.000 0.461 42 W N 1.994 123.102 121.300 -0.320 0.000 2.509 42 W HA 0.525 5.186 4.660 0.001 0.000 0.351 42 W C -0.821 175.548 176.519 -0.251 0.000 1.107 42 W CA -1.104 55.938 57.345 -0.505 0.000 1.264 42 W CB 0.374 29.320 29.460 -0.856 0.000 1.312 42 W HN 0.252 nan 8.180 nan 0.000 0.608 43 K N 2.701 123.097 120.400 -0.006 0.000 2.207 43 K HA 0.373 4.695 4.320 0.004 0.000 0.255 43 K C -2.248 174.465 176.600 0.190 0.000 0.941 43 K CA -1.755 54.520 56.287 -0.021 0.000 0.825 43 K CB 1.960 34.444 32.500 -0.027 0.000 1.119 43 K HN 0.106 nan 8.250 nan 0.000 0.430 44 P HA 0.078 nan 4.420 nan 0.000 0.271 44 P C -1.192 176.183 177.300 0.125 0.000 1.218 44 P CA -0.106 63.142 63.100 0.248 0.000 0.780 44 P CB 0.969 32.782 31.700 0.188 0.000 0.901 45 K N 2.137 122.600 120.400 0.106 0.000 2.512 45 K HA 0.540 4.862 4.320 0.004 0.000 0.263 45 K C -1.081 175.560 176.600 0.068 0.000 0.966 45 K CA -0.872 55.458 56.287 0.072 0.000 0.851 45 K CB 1.988 34.528 32.500 0.067 0.000 1.395 45 K HN 0.386 nan 8.250 nan 0.000 0.440 46 M N 4.723 124.361 119.600 0.065 0.000 2.268 46 M HA 0.431 4.914 4.480 0.004 0.000 0.344 46 M C -0.681 175.707 176.300 0.147 0.000 1.106 46 M CA -0.945 54.411 55.300 0.094 0.000 1.010 46 M CB 1.221 33.846 32.600 0.041 0.000 1.649 46 M HN 0.579 nan 8.290 nan 0.000 0.443 47 I N 0.338 121.023 120.570 0.191 0.000 2.498 47 I HA 0.804 4.976 4.170 0.004 0.000 0.290 47 I C -0.240 175.996 176.117 0.198 0.000 1.032 47 I CA -0.765 60.638 61.300 0.171 0.000 1.073 47 I CB 1.968 40.019 38.000 0.085 0.000 1.251 47 I HN 0.657 nan 8.210 nan 0.000 0.426 48 G N 3.561 112.415 108.800 0.091 0.000 2.343 48 G HA2 0.642 4.605 3.960 0.004 0.000 0.319 48 G HA3 0.642 4.605 3.960 0.004 0.000 0.319 48 G C -0.167 174.548 174.900 -0.309 0.000 1.126 48 G CA -0.346 44.496 45.100 -0.430 0.000 0.889 48 G HN 1.018 nan 8.290 nan 0.000 0.457 49 G N 0.742 109.343 108.800 -0.332 0.000 3.039 49 G HA2 0.405 4.367 3.960 0.004 0.000 0.159 49 G HA3 0.405 4.367 3.960 0.004 0.000 0.159 49 G C 0.737 175.516 174.900 -0.202 0.000 1.284 49 G CA -0.404 44.581 45.100 -0.193 0.000 0.996 49 G HN 0.482 nan 8.290 nan 0.000 0.592 50 I N 0.492 120.982 120.570 -0.133 0.000 2.277 50 I HA 0.143 4.315 4.170 0.004 0.000 0.243 50 I C 2.731 178.779 176.117 -0.115 0.000 1.094 50 I CA 1.960 63.193 61.300 -0.112 0.000 1.393 50 I CB -0.379 37.577 38.000 -0.073 0.000 1.078 50 I HN 0.459 nan 8.210 nan 0.000 0.417 51 G N -0.530 108.210 108.800 -0.101 0.000 2.433 51 G HA2 0.267 4.229 3.960 0.004 0.000 0.216 51 G HA3 0.267 4.229 3.960 0.004 0.000 0.216 51 G C 0.876 175.715 174.900 -0.102 0.000 1.186 51 G CA 0.863 45.916 45.100 -0.077 0.000 0.779 51 G HN 0.703 nan 8.290 nan 0.000 0.543 52 G N -1.847 106.853 108.800 -0.167 0.000 2.392 52 G HA2 0.426 4.388 3.960 0.004 0.000 0.260 52 G HA3 0.426 4.388 3.960 0.004 0.000 0.260 52 G C -1.579 173.132 174.900 -0.314 0.000 1.226 52 G CA -0.980 43.989 45.100 -0.218 0.000 0.913 52 G HN 0.090 nan 8.290 nan 0.000 0.483 53 F N 0.851 120.802 119.950 0.002 0.000 2.425 53 F HA 0.784 5.313 4.527 0.003 0.000 0.331 53 F C 0.799 176.600 175.800 0.002 0.000 1.085 53 F CA -0.604 57.398 58.000 0.003 0.000 1.028 53 F CB 1.932 40.935 39.000 0.005 0.000 1.177 53 F HN 0.549 nan 8.300 nan 0.000 0.487 54 I N -0.804 119.883 120.570 0.194 0.000 2.934 54 I HA 0.577 4.749 4.170 0.004 0.000 0.306 54 I C -1.523 174.659 176.117 0.109 0.000 1.110 54 I CA -1.098 60.273 61.300 0.117 0.000 1.019 54 I CB 2.461 40.496 38.000 0.057 0.000 1.227 54 I HN 0.395 nan 8.210 nan 0.000 0.434 55 K N 4.498 124.941 120.400 0.070 0.000 2.213 55 K HA 0.642 4.964 4.320 0.004 0.000 0.270 55 K C -0.693 175.925 176.600 0.029 0.000 1.002 55 K CA -0.725 55.596 56.287 0.056 0.000 0.868 55 K CB 2.463 34.992 32.500 0.048 0.000 1.093 55 K HN 0.647 nan 8.250 nan 0.000 0.454 56 V N -0.229 119.704 119.914 0.031 0.000 3.102 56 V HA 0.572 4.694 4.120 0.004 0.000 0.312 56 V C -0.779 175.312 176.094 -0.004 0.000 1.135 56 V CA -1.365 60.936 62.300 0.001 0.000 1.022 56 V CB 1.972 33.808 31.823 0.022 0.000 1.056 56 V HN 0.695 nan 8.190 nan 0.000 0.436 57 R N 1.932 122.385 120.500 -0.079 0.000 2.229 57 R HA 0.457 4.799 4.340 0.004 0.000 0.328 57 R C -0.579 175.716 176.300 -0.008 0.000 1.009 57 R CA -0.400 55.633 56.100 -0.112 0.000 0.864 57 R CB 1.541 31.460 30.300 -0.635 0.000 1.085 57 R HN 0.876 nan 8.270 nan 0.000 0.453 58 Q N 3.345 123.162 119.800 0.029 0.000 2.322 58 Q HA 0.187 4.529 4.340 0.004 0.000 0.256 58 Q C -1.366 174.586 176.000 -0.079 0.000 0.960 58 Q CA -0.368 55.456 55.803 0.035 0.000 0.934 58 Q CB 0.637 29.408 28.738 0.055 0.000 1.200 58 Q HN 0.479 nan 8.270 nan 0.000 0.435 59 Y N 1.985 122.353 120.300 0.115 0.000 2.387 59 Y HA 0.332 4.887 4.550 0.008 0.000 0.336 59 Y C -0.082 175.861 175.900 0.073 0.000 1.067 59 Y CA -0.744 57.421 58.100 0.109 0.000 1.114 59 Y CB 1.474 39.986 38.460 0.086 0.000 1.208 59 Y HN 0.568 nan 8.280 nan 0.000 0.458 60 D N 1.414 121.933 120.400 0.199 0.000 2.272 60 D HA 0.228 4.870 4.640 0.004 0.000 0.247 60 D C -0.666 175.701 176.300 0.112 0.000 0.990 60 D CA -0.452 53.622 54.000 0.124 0.000 0.931 60 D CB 1.424 42.270 40.800 0.076 0.000 1.195 60 D HN 0.552 nan 8.370 nan 0.000 0.477 61 Q N 0.222 120.070 119.800 0.080 0.000 2.457 61 Q HA -0.153 4.189 4.340 0.004 0.000 0.333 61 Q C -0.900 175.137 176.000 0.061 0.000 1.448 61 Q CA 0.344 56.184 55.803 0.061 0.000 0.891 61 Q CB -0.601 28.169 28.738 0.053 0.000 1.142 61 Q HN 0.332 nan 8.270 nan 0.000 0.375 62 I N 1.698 122.303 120.570 0.058 0.000 2.354 62 I HA 0.267 4.439 4.170 0.004 0.000 0.292 62 I C 0.227 176.360 176.117 0.027 0.000 0.989 62 I CA -0.839 60.486 61.300 0.042 0.000 1.188 62 I CB 1.236 39.260 38.000 0.040 0.000 1.342 62 I HN 0.270 nan 8.210 nan 0.000 0.457 63 L N 8.424 129.658 121.223 0.018 0.000 2.349 63 L HA 0.558 4.900 4.340 0.004 0.000 0.275 63 L C -0.649 176.227 176.870 0.009 0.000 1.115 63 L CA 0.329 55.178 54.840 0.015 0.000 0.820 63 L CB 0.771 42.837 42.059 0.012 0.000 1.135 63 L HN 0.563 nan 8.230 nan 0.000 0.445 64 I N 3.756 124.335 120.570 0.014 0.000 2.680 64 I HA 0.322 4.494 4.170 0.004 0.000 0.291 64 I C -1.295 174.836 176.117 0.022 0.000 1.244 64 I CA -0.413 60.895 61.300 0.012 0.000 1.042 64 I CB 1.833 39.840 38.000 0.011 0.000 1.277 64 I HN 0.803 nan 8.210 nan 0.000 0.423 65 E N 8.377 128.589 120.200 0.021 0.000 2.063 65 E HA 0.408 4.761 4.350 0.004 0.000 0.265 65 E C -1.255 175.371 176.600 0.042 0.000 0.919 65 E CA -0.527 55.892 56.400 0.032 0.000 0.756 65 E CB 0.780 30.491 29.700 0.019 0.000 1.120 65 E HN 0.520 nan 8.360 nan 0.000 0.414 66 I N 4.761 125.370 120.570 0.065 0.000 2.287 66 I HA 0.120 4.293 4.170 0.004 0.000 0.290 66 I C 0.082 176.263 176.117 0.107 0.000 1.069 66 I CA -0.725 60.612 61.300 0.063 0.000 1.237 66 I CB 0.720 38.744 38.000 0.041 0.000 1.418 66 I HN 0.733 nan 8.210 nan 0.000 0.481 67 C N 5.623 124.975 119.300 0.087 0.000 4.350 67 C HA -0.169 4.293 4.460 0.004 0.000 0.302 67 C C 1.612 176.711 174.990 0.182 0.000 1.390 67 C CA 0.710 59.797 59.018 0.116 0.000 2.016 67 C CB -2.220 25.588 27.740 0.114 0.000 1.271 67 C HN 1.258 nan 8.230 nan 0.000 0.760 68 G N -0.699 108.157 108.800 0.092 0.000 2.205 68 G HA2 -0.253 3.709 3.960 0.004 0.000 0.261 68 G HA3 -0.253 3.709 3.960 0.004 0.000 0.261 68 G C -0.320 174.522 174.900 -0.097 0.000 0.980 68 G CA 0.735 45.834 45.100 -0.003 0.000 0.632 68 G HN 0.952 nan 8.290 nan 0.000 0.533 69 H N 1.018 120.089 119.070 0.003 0.000 2.581 69 H HA 0.547 5.104 4.556 0.002 0.000 0.308 69 H C 0.379 175.709 175.328 0.003 0.000 1.040 69 H CA -0.468 55.582 56.048 0.003 0.000 1.231 69 H CB 0.910 30.674 29.762 0.004 0.000 1.396 69 H HN 0.239 nan 8.280 nan 0.000 0.467 70 K N 2.152 122.595 120.400 0.072 0.000 2.451 70 K HA 0.491 4.813 4.320 0.004 0.000 0.280 70 K C -0.345 176.292 176.600 0.062 0.000 1.020 70 K CA -0.044 56.274 56.287 0.052 0.000 1.008 70 K CB 0.624 33.138 32.500 0.022 0.000 0.917 70 K HN 0.662 nan 8.250 nan 0.000 0.478 71 A N 2.626 125.475 122.820 0.048 0.000 2.486 71 A HA 0.637 4.960 4.320 0.004 0.000 0.300 71 A C -1.007 176.595 177.584 0.031 0.000 1.048 71 A CA -0.707 51.354 52.037 0.039 0.000 0.696 71 A CB 1.211 20.234 19.000 0.037 0.000 1.278 71 A HN 0.443 nan 8.150 nan 0.000 0.405 72 I N 0.379 120.967 120.570 0.029 0.000 2.693 72 I HA 0.985 5.157 4.170 0.004 0.000 0.303 72 I C 0.821 176.957 176.117 0.031 0.000 1.025 72 I CA 0.360 61.677 61.300 0.028 0.000 1.086 72 I CB 1.304 39.320 38.000 0.027 0.000 1.268 72 I HN 1.924 nan 8.210 nan 0.000 0.440 73 G N 1.774 110.596 108.800 0.037 0.000 2.345 73 G HA2 0.290 4.252 3.960 0.004 0.000 0.285 73 G HA3 0.290 4.252 3.960 0.004 0.000 0.285 73 G C -0.661 174.272 174.900 0.055 0.000 1.297 73 G CA -0.509 44.616 45.100 0.042 0.000 0.875 73 G HN 0.684 nan 8.290 nan 0.000 0.506 74 T N 0.374 114.963 114.554 0.057 0.000 2.832 74 T HA 0.544 4.897 4.350 0.004 0.000 0.296 74 T C -0.140 174.607 174.700 0.079 0.000 0.968 74 T CA 0.032 62.178 62.100 0.076 0.000 1.107 74 T CB 1.132 70.039 68.868 0.066 0.000 0.916 74 T HN 0.784 nan 8.240 nan 0.000 0.517 75 V N 5.364 125.346 119.914 0.112 0.000 2.638 75 V HA 0.469 4.591 4.120 0.004 0.000 0.306 75 V C -0.409 175.779 176.094 0.157 0.000 1.052 75 V CA -0.926 61.436 62.300 0.102 0.000 0.885 75 V CB 1.834 33.702 31.823 0.074 0.000 0.999 75 V HN 0.707 nan 8.190 nan 0.000 0.424 76 L N 4.772 126.062 121.223 0.112 0.000 2.296 76 L HA 0.672 5.015 4.340 0.004 0.000 0.286 76 L C -0.546 176.380 176.870 0.093 0.000 1.023 76 L CA -0.799 54.111 54.840 0.118 0.000 0.812 76 L CB 1.793 43.896 42.059 0.074 0.000 1.223 76 L HN 0.332 nan 8.230 nan 0.000 0.421 77 V N 2.141 122.127 119.914 0.120 0.000 2.435 77 V HA 0.911 5.033 4.120 0.004 0.000 0.290 77 V C 0.485 176.575 176.094 -0.007 0.000 1.030 77 V CA -0.186 62.141 62.300 0.045 0.000 0.881 77 V CB 1.350 33.206 31.823 0.054 0.000 0.983 77 V HN 0.981 nan 8.190 nan 0.000 0.445 78 G N 4.644 113.431 108.800 -0.021 0.000 2.548 78 G HA2 0.533 4.495 3.960 0.004 0.000 0.301 78 G HA3 0.533 4.495 3.960 0.004 0.000 0.301 78 G C -3.176 171.709 174.900 -0.025 0.000 1.349 78 G CA -0.712 44.370 45.100 -0.030 0.000 0.792 78 G HN 0.423 nan 8.290 nan 0.000 0.481 79 P HA 0.201 nan 4.420 nan 0.000 0.230 79 P C 0.052 177.345 177.300 -0.011 0.000 1.791 79 P CA 0.247 63.337 63.100 -0.017 0.000 1.020 79 P CB 0.137 31.830 31.700 -0.012 0.000 1.977 80 T N 2.009 116.555 114.554 -0.012 0.000 2.909 80 T HA 0.385 4.737 4.350 0.004 0.000 0.286 80 T C -1.458 173.235 174.700 -0.012 0.000 1.002 80 T CA -2.087 60.007 62.100 -0.010 0.000 1.074 80 T CB 0.893 69.755 68.868 -0.009 0.000 0.984 80 T HN -0.007 nan 8.240 nan 0.000 0.495 81 P HA 0.134 nan 4.420 nan 0.000 0.225 81 P C 0.036 177.330 177.300 -0.011 0.000 1.156 81 P CA 0.394 63.488 63.100 -0.011 0.000 0.787 81 P CB -0.049 31.645 31.700 -0.011 0.000 0.802 82 V N -3.981 115.926 119.914 -0.011 0.000 3.087 82 V HA 0.523 4.645 4.120 0.004 0.000 0.306 82 V C -1.176 174.912 176.094 -0.010 0.000 1.187 82 V CA -1.358 60.936 62.300 -0.010 0.000 0.999 82 V CB 1.900 33.718 31.823 -0.009 0.000 1.049 82 V HN -0.266 nan 8.190 nan 0.000 0.431 83 N N 3.018 121.712 118.700 -0.010 0.000 2.468 83 N HA 0.420 5.162 4.740 0.004 0.000 0.265 83 N C -0.640 174.866 175.510 -0.006 0.000 1.199 83 N CA 0.392 53.437 53.050 -0.009 0.000 0.928 83 N CB 0.772 39.253 38.487 -0.010 0.000 1.059 83 N HN 0.753 nan 8.380 nan 0.000 0.467 84 I N 3.553 124.120 120.570 -0.004 0.000 2.382 84 I HA 0.236 4.408 4.170 0.004 0.000 0.286 84 I C -0.103 176.014 176.117 -0.000 0.000 1.002 84 I CA -0.790 60.508 61.300 -0.004 0.000 1.135 84 I CB 1.376 39.373 38.000 -0.005 0.000 1.288 84 I HN 0.157 nan 8.210 nan 0.000 0.448 85 I N 5.900 126.469 120.570 -0.001 0.000 2.322 85 I HA 0.260 4.433 4.170 0.004 0.000 0.292 85 I C 0.994 177.111 176.117 -0.000 0.000 1.060 85 I CA 0.166 61.467 61.300 0.001 0.000 1.309 85 I CB 0.234 38.234 38.000 -0.001 0.000 1.415 85 I HN 0.578 nan 8.210 nan 0.000 0.492 86 G N 5.854 114.656 108.800 0.004 0.000 2.522 86 G HA2 0.353 4.316 3.960 0.004 0.000 0.304 86 G HA3 0.353 4.316 3.960 0.004 0.000 0.304 86 G C 0.964 175.866 174.900 0.004 0.000 1.210 86 G CA -0.580 44.522 45.100 0.004 0.000 0.960 86 G HN 0.585 nan 8.290 nan 0.000 0.497 87 R N 0.179 120.681 120.500 0.004 0.000 2.139 87 R HA -0.168 4.174 4.340 0.004 0.000 0.243 87 R C 2.279 178.583 176.300 0.006 0.000 1.145 87 R CA 1.607 57.709 56.100 0.003 0.000 0.976 87 R CB -0.190 30.112 30.300 0.004 0.000 0.866 87 R HN 0.726 nan 8.270 nan 0.000 0.449 88 N N 1.030 119.737 118.700 0.011 0.000 2.443 88 N HA -0.167 4.575 4.740 0.004 0.000 0.184 88 N C 1.474 176.993 175.510 0.015 0.000 1.037 88 N CA 1.241 54.301 53.050 0.015 0.000 0.896 88 N CB -0.089 38.411 38.487 0.021 0.000 0.959 88 N HN 0.321 nan 8.380 nan 0.000 0.442 89 L N -0.204 121.026 121.223 0.012 0.000 2.388 89 L HA 0.208 4.550 4.340 0.004 0.000 0.209 89 L C 2.389 179.261 176.870 0.004 0.000 1.061 89 L CA 0.059 54.906 54.840 0.012 0.000 0.834 89 L CB -0.159 41.908 42.059 0.014 0.000 1.029 89 L HN -0.012 nan 8.230 nan 0.000 0.473 90 L N 0.278 121.499 121.223 -0.003 0.000 2.079 90 L HA -0.205 4.137 4.340 0.004 0.000 0.210 90 L C 2.801 179.660 176.870 -0.017 0.000 1.081 90 L CA 2.014 56.844 54.840 -0.016 0.000 0.752 90 L CB -1.028 41.021 42.059 -0.016 0.000 0.896 90 L HN 0.455 nan 8.230 nan 0.000 0.433 91 T N -3.298 111.251 114.554 -0.007 0.000 2.803 91 T HA -0.222 4.130 4.350 0.004 0.000 0.269 91 T C 1.733 176.431 174.700 -0.003 0.000 1.052 91 T CA 0.965 63.062 62.100 -0.006 0.000 1.136 91 T CB -0.239 68.629 68.868 0.001 0.000 0.864 91 T HN 0.363 nan 8.240 nan 0.000 0.467 92 Q N 1.071 120.873 119.800 0.003 0.000 2.311 92 Q HA 0.161 4.503 4.340 0.004 0.000 0.203 92 Q C 2.164 178.176 176.000 0.020 0.000 0.954 92 Q CA 0.928 56.740 55.803 0.015 0.000 0.885 92 Q CB -0.246 28.505 28.738 0.022 0.000 0.963 92 Q HN 0.870 nan 8.270 nan 0.000 0.471 93 I N -3.746 116.820 120.570 -0.007 0.000 3.884 93 I HA 0.428 4.600 4.170 0.004 0.000 0.330 93 I C 0.661 176.719 176.117 -0.098 0.000 1.451 93 I CA 0.141 61.418 61.300 -0.039 0.000 1.165 93 I CB -0.156 37.779 38.000 -0.108 0.000 1.097 93 I HN 0.068 nan 8.210 nan 0.000 0.404 94 G N 1.544 110.318 108.800 -0.043 0.000 2.225 94 G HA2 -0.334 3.629 3.960 0.004 0.000 0.267 94 G HA3 -0.334 3.629 3.960 0.004 0.000 0.267 94 G C 0.304 175.166 174.900 -0.063 0.000 1.024 94 G CA 0.234 45.309 45.100 -0.040 0.000 0.784 94 G HN 0.663 nan 8.290 nan 0.000 0.507 95 C N 1.590 120.848 119.300 -0.069 0.000 2.637 95 C HA 0.790 5.252 4.460 0.004 0.000 0.418 95 C C 1.178 176.145 174.990 -0.038 0.000 1.319 95 C CA 0.830 59.809 59.018 -0.065 0.000 1.949 95 C CB -0.150 27.552 27.740 -0.063 0.000 2.639 95 C HN 1.178 nan 8.230 nan 0.000 0.594 96 T N 4.508 119.043 114.554 -0.032 0.000 2.883 96 T HA 0.559 4.912 4.350 0.004 0.000 0.296 96 T C -0.863 173.833 174.700 -0.007 0.000 1.117 96 T CA -0.830 61.259 62.100 -0.019 0.000 1.006 96 T CB 0.883 69.737 68.868 -0.024 0.000 1.191 96 T HN 0.654 nan 8.240 nan 0.000 0.508 97 L N 1.852 123.081 121.223 0.010 0.000 2.334 97 L HA 0.569 4.911 4.340 0.004 0.000 0.277 97 L C 0.031 176.919 176.870 0.029 0.000 1.075 97 L CA -0.788 54.080 54.840 0.048 0.000 0.804 97 L CB 0.928 43.043 42.059 0.093 0.000 1.174 97 L HN 0.713 nan 8.230 nan 0.000 0.438 98 N N 3.786 122.524 118.700 0.063 0.000 2.425 98 N HA 0.523 5.265 4.740 0.004 0.000 0.289 98 N C -1.367 174.199 175.510 0.093 0.000 1.074 98 N CA -0.307 52.729 53.050 -0.023 0.000 0.905 98 N CB 2.575 41.047 38.487 -0.025 0.000 1.586 98 N HN 0.395 nan 8.380 nan 0.000 0.490 99 F N 0.000 119.936 119.950 -0.023 0.000 2.286 99 F HA 0.000 4.529 4.527 0.003 0.000 0.279 99 F CA 0.000 57.986 58.000 -0.023 0.000 1.383 99 F CB 0.000 38.980 39.000 -0.034 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574