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 1sbg_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMNLPG 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 0.000 177.316 177.300 0.027 0.000 1.155 1 P CA 0.000 63.122 63.100 0.037 0.000 0.800 1 P CB 0.000 31.721 31.700 0.035 0.000 0.726 2 Q N 0.660 120.478 119.800 0.030 0.000 2.325 2 Q HA 0.678 5.018 4.340 -0.000 0.000 0.270 2 Q C -1.189 174.834 176.000 0.038 0.000 1.020 2 Q CA -0.641 55.182 55.803 0.033 0.000 0.785 2 Q CB 1.128 29.889 28.738 0.039 0.000 1.259 2 Q HN 0.371 nan 8.270 nan 0.000 0.452 3 I N 3.460 124.051 120.570 0.034 0.000 2.406 3 I HA 0.345 4.515 4.170 -0.000 0.000 0.290 3 I C 0.125 176.272 176.117 0.050 0.000 0.999 3 I CA -0.899 60.425 61.300 0.040 0.000 1.124 3 I CB 1.921 39.932 38.000 0.019 0.000 1.289 3 I HN 0.622 nan 8.210 nan 0.000 0.441 4 T N 3.188 117.797 114.554 0.093 0.000 2.909 4 T HA 0.484 4.834 4.350 -0.000 0.000 0.286 4 T C 0.508 175.230 174.700 0.038 0.000 1.002 4 T CA -0.761 61.407 62.100 0.113 0.000 1.074 4 T CB 1.655 70.709 68.868 0.309 0.000 0.984 4 T HN 0.443 nan 8.240 nan 0.000 0.495 5 L N 1.073 122.209 121.223 -0.146 0.000 2.682 5 L HA 0.234 4.574 4.340 -0.000 0.000 0.240 5 L C 1.061 177.756 176.870 -0.292 0.000 1.178 5 L CA -0.224 54.489 54.840 -0.212 0.000 0.970 5 L CB -0.635 41.279 42.059 -0.242 0.000 1.179 5 L HN 0.768 nan 8.230 nan 0.000 0.435 6 W N 0.208 121.501 121.300 -0.012 0.000 2.525 6 W HA -0.038 4.621 4.660 -0.001 0.000 0.259 6 W C 1.152 177.664 176.519 -0.012 0.000 1.253 6 W CA 0.242 57.580 57.345 -0.012 0.000 1.262 6 W CB -0.012 29.444 29.460 -0.008 0.000 1.122 6 W HN 0.245 nan 8.180 nan 0.000 0.607 7 Q N -0.877 119.003 119.800 0.134 0.000 2.587 7 Q HA 0.410 4.750 4.340 -0.000 0.000 0.293 7 Q C -0.339 175.676 176.000 0.025 0.000 1.083 7 Q CA -1.283 54.568 55.803 0.080 0.000 0.792 7 Q CB 1.543 30.331 28.738 0.083 0.000 1.484 7 Q HN -0.195 nan 8.270 nan 0.000 0.446 8 R N 2.216 122.723 120.500 0.012 0.000 2.401 8 R HA 0.144 4.484 4.340 -0.000 0.000 0.299 8 R C -2.024 174.275 176.300 -0.002 0.000 1.064 8 R CA -1.260 54.836 56.100 -0.006 0.000 1.000 8 R CB 0.041 30.337 30.300 -0.007 0.000 0.973 8 R HN 0.300 nan 8.270 nan 0.000 0.438 9 P HA 0.036 nan 4.420 nan 0.000 0.263 9 P C -0.743 176.552 177.300 -0.008 0.000 1.601 9 P CA 0.331 63.427 63.100 -0.007 0.000 1.161 9 P CB 0.176 31.866 31.700 -0.017 0.000 1.730 10 L N 3.285 124.507 121.223 -0.001 0.000 2.307 10 L HA 0.551 4.891 4.340 -0.000 0.000 0.282 10 L C 0.426 177.296 176.870 -0.001 0.000 1.051 10 L CA -0.882 53.956 54.840 -0.003 0.000 0.804 10 L CB 1.989 44.048 42.059 0.000 0.000 1.197 10 L HN 0.072 nan 8.230 nan 0.000 0.431 11 V N 1.784 121.696 119.914 -0.004 0.000 2.876 11 V HA 0.405 4.525 4.120 -0.000 0.000 0.312 11 V C -0.114 175.981 176.094 0.002 0.000 1.085 11 V CA -0.342 61.957 62.300 -0.001 0.000 0.945 11 V CB 2.827 34.644 31.823 -0.010 0.000 1.017 11 V HN 0.795 nan 8.190 nan 0.000 0.428 12 T N 6.839 121.398 114.554 0.008 0.000 2.832 12 T HA 0.537 4.887 4.350 -0.000 0.000 0.296 12 T C -0.142 174.564 174.700 0.011 0.000 0.968 12 T CA 0.187 62.292 62.100 0.008 0.000 1.107 12 T CB 0.171 69.045 68.868 0.011 0.000 0.916 12 T HN 0.617 nan 8.240 nan 0.000 0.517 13 I N -0.367 120.206 120.570 0.005 0.000 2.846 13 I HA 0.754 4.924 4.170 -0.000 0.000 0.307 13 I C -0.572 175.546 176.117 0.001 0.000 1.053 13 I CA -1.281 60.022 61.300 0.006 0.000 1.050 13 I CB 2.057 40.056 38.000 -0.001 0.000 1.239 13 I HN 0.180 nan 8.210 nan 0.000 0.439 14 K N 4.802 125.204 120.400 0.003 0.000 2.483 14 K HA 0.575 4.895 4.320 -0.000 0.000 0.256 14 K C -1.695 174.900 176.600 -0.009 0.000 0.961 14 K CA -0.554 55.732 56.287 -0.002 0.000 0.873 14 K CB 1.255 33.757 32.500 0.003 0.000 1.107 14 K HN 0.702 nan 8.250 nan 0.000 0.432 15 I N 0.682 121.239 120.570 -0.020 0.000 2.447 15 I HA 0.306 4.476 4.170 -0.000 0.000 0.287 15 I C 0.739 176.832 176.117 -0.041 0.000 1.023 15 I CA -0.763 60.517 61.300 -0.033 0.000 1.083 15 I CB 1.809 39.777 38.000 -0.053 0.000 1.245 15 I HN 0.653 nan 8.210 nan 0.000 0.434 16 G N 4.154 112.931 108.800 -0.038 0.000 2.306 16 G HA2 0.138 4.098 3.960 -0.000 0.000 0.274 16 G HA3 0.138 4.098 3.960 -0.000 0.000 0.274 16 G C 1.100 175.982 174.900 -0.029 0.000 0.890 16 G CA 0.847 45.925 45.100 -0.037 0.000 1.298 16 G HN 1.946 nan 8.290 nan 0.000 0.445 17 G N -0.665 108.124 108.800 -0.019 0.000 2.234 17 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.260 17 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.260 17 G C 0.345 175.235 174.900 -0.016 0.000 0.987 17 G CA 1.279 46.370 45.100 -0.015 0.000 0.625 17 G HN 1.232 nan 8.290 nan 0.000 0.532 18 Q N -0.716 119.072 119.800 -0.021 0.000 2.348 18 Q HA 0.774 5.114 4.340 -0.000 0.000 0.271 18 Q C -0.937 175.053 176.000 -0.017 0.000 1.067 18 Q CA -1.066 54.725 55.803 -0.020 0.000 0.839 18 Q CB 2.137 30.858 28.738 -0.027 0.000 1.354 18 Q HN 0.108 nan 8.270 nan 0.000 0.447 19 L N 2.094 123.309 121.223 -0.013 0.000 2.307 19 L HA 0.538 4.878 4.340 -0.000 0.000 0.284 19 L C -0.552 176.311 176.870 -0.012 0.000 1.023 19 L CA -0.136 54.699 54.840 -0.010 0.000 0.810 19 L CB 1.067 43.123 42.059 -0.006 0.000 1.231 19 L HN 0.491 nan 8.230 nan 0.000 0.423 20 K N 2.474 122.867 120.400 -0.011 0.000 2.495 20 K HA 0.544 4.864 4.320 -0.000 0.000 0.268 20 K C -1.081 175.514 176.600 -0.009 0.000 1.008 20 K CA -0.793 55.486 56.287 -0.012 0.000 0.882 20 K CB 2.395 34.884 32.500 -0.017 0.000 1.443 20 K HN 0.425 nan 8.250 nan 0.000 0.447 21 E N 0.260 120.455 120.200 -0.009 0.000 2.195 21 E HA 0.674 5.024 4.350 -0.000 0.000 0.271 21 E C -1.203 175.391 176.600 -0.010 0.000 0.923 21 E CA -0.800 55.596 56.400 -0.007 0.000 0.790 21 E CB 2.198 31.895 29.700 -0.005 0.000 1.155 21 E HN 0.625 nan 8.360 nan 0.000 0.402 22 A N 3.080 125.895 122.820 -0.010 0.000 2.556 22 A HA 0.540 4.860 4.320 -0.000 0.000 0.294 22 A C -1.449 176.127 177.584 -0.013 0.000 1.091 22 A CA -0.674 51.355 52.037 -0.013 0.000 0.704 22 A CB 1.177 20.169 19.000 -0.014 0.000 1.300 22 A HN 0.597 nan 8.150 nan 0.000 0.406 23 L N 1.237 122.450 121.223 -0.016 0.000 2.334 23 L HA 0.383 4.723 4.340 -0.000 0.000 0.277 23 L C -1.063 175.794 176.870 -0.021 0.000 1.075 23 L CA -0.922 53.907 54.840 -0.018 0.000 0.804 23 L CB 1.091 43.138 42.059 -0.020 0.000 1.174 23 L HN 0.588 nan 8.230 nan 0.000 0.438 24 L N 4.223 125.431 121.223 -0.024 0.000 2.283 24 L HA 0.295 4.634 4.340 -0.000 0.000 0.287 24 L C -0.285 176.568 176.870 -0.028 0.000 1.073 24 L CA 0.196 55.019 54.840 -0.028 0.000 0.822 24 L CB 0.430 42.471 42.059 -0.030 0.000 1.186 24 L HN 0.425 nan 8.230 nan 0.000 0.436 25 D N 1.314 121.698 120.400 -0.027 0.000 2.462 25 D HA 0.188 4.828 4.640 -0.000 0.000 0.245 25 D C 1.136 177.421 176.300 -0.026 0.000 1.122 25 D CA -0.152 53.831 54.000 -0.028 0.000 0.864 25 D CB 1.407 42.190 40.800 -0.028 0.000 1.098 25 D HN 0.614 nan 8.370 nan 0.000 0.541 26 T N -0.140 114.398 114.554 -0.027 0.000 3.035 26 T HA 0.049 4.399 4.350 -0.000 0.000 0.268 26 T C 1.610 176.296 174.700 -0.023 0.000 1.109 26 T CA 0.486 62.574 62.100 -0.021 0.000 1.119 26 T CB 0.086 68.943 68.868 -0.018 0.000 0.900 26 T HN 0.315 nan 8.240 nan 0.000 0.503 27 G N 0.586 109.368 108.800 -0.030 0.000 3.181 27 G HA2 0.529 4.489 3.960 -0.000 0.000 0.219 27 G HA3 0.529 4.489 3.960 -0.000 0.000 0.219 27 G C 0.270 175.151 174.900 -0.032 0.000 1.182 27 G CA -0.044 45.037 45.100 -0.032 0.000 0.791 27 G HN 0.800 nan 8.290 nan 0.000 0.537 28 A N 0.228 123.032 122.820 -0.027 0.000 2.319 28 A HA 0.556 4.876 4.320 -0.000 0.000 0.310 28 A C 0.424 177.997 177.584 -0.018 0.000 1.152 28 A CA -0.567 51.454 52.037 -0.026 0.000 0.783 28 A CB 1.098 20.083 19.000 -0.025 0.000 1.184 28 A HN 0.045 nan 8.150 nan 0.000 0.474 29 D N 1.447 121.837 120.400 -0.016 0.000 2.277 29 D HA 0.005 4.645 4.640 -0.000 0.000 0.208 29 D C -0.193 176.107 176.300 -0.001 0.000 0.962 29 D CA 1.372 55.367 54.000 -0.007 0.000 0.865 29 D CB 0.237 41.035 40.800 -0.004 0.000 0.939 29 D HN 0.722 nan 8.370 nan 0.000 0.510 30 D N -1.095 119.304 120.400 -0.002 0.000 2.374 30 D HA 0.318 4.958 4.640 -0.000 0.000 0.239 30 D C -0.602 175.700 176.300 0.004 0.000 0.991 30 D CA -0.503 53.501 54.000 0.007 0.000 0.960 30 D CB 1.528 42.336 40.800 0.013 0.000 1.284 30 D HN -0.342 nan 8.370 nan 0.000 0.512 31 T N 0.754 115.315 114.554 0.012 0.000 2.744 31 T HA 0.483 4.833 4.350 -0.000 0.000 0.291 31 T C -0.584 174.124 174.700 0.012 0.000 0.957 31 T CA -0.523 61.582 62.100 0.008 0.000 1.002 31 T CB 0.663 69.538 68.868 0.012 0.000 0.919 31 T HN 0.058 nan 8.240 nan 0.000 0.468 32 V N 5.536 125.452 119.914 0.002 0.000 2.444 32 V HA 0.515 4.635 4.120 -0.000 0.000 0.294 32 V C -0.269 175.821 176.094 -0.006 0.000 1.022 32 V CA -0.901 61.401 62.300 0.004 0.000 0.850 32 V CB 1.494 33.315 31.823 -0.004 0.000 0.992 32 V HN 0.715 nan 8.190 nan 0.000 0.426 33 L N 3.380 124.598 121.223 -0.009 0.000 2.322 33 L HA 0.625 4.965 4.340 -0.000 0.000 0.269 33 L C 0.537 177.391 176.870 -0.026 0.000 1.012 33 L CA -0.709 54.118 54.840 -0.022 0.000 0.815 33 L CB 2.328 44.367 42.059 -0.034 0.000 1.295 33 L HN 0.850 nan 8.230 nan 0.000 0.438 34 E N 0.651 120.833 120.200 -0.030 0.000 2.392 34 E HA 0.079 4.429 4.350 -0.000 0.000 0.259 34 E C -0.604 175.969 176.600 -0.044 0.000 1.108 34 E CA -0.759 55.621 56.400 -0.033 0.000 0.916 34 E CB 0.706 30.389 29.700 -0.029 0.000 0.989 34 E HN 0.317 nan 8.360 nan 0.000 0.432 35 E N 1.701 121.873 120.200 -0.047 0.000 2.905 35 E HA -0.097 4.253 4.350 -0.000 0.000 0.240 35 E C -0.361 176.203 176.600 -0.059 0.000 0.990 35 E CA 1.043 57.407 56.400 -0.059 0.000 0.954 35 E CB 0.119 29.785 29.700 -0.056 0.000 0.908 35 E HN 0.440 nan 8.360 nan 0.000 0.532 36 M N 2.092 121.647 119.600 -0.074 0.000 0.000 36 M HA 0.255 4.735 4.480 -0.000 0.000 0.000 36 M C 0.193 176.442 176.300 -0.084 0.000 0.000 36 M CA -0.946 54.308 55.300 -0.077 0.000 0.000 36 M CB 1.382 33.925 32.600 -0.095 0.000 0.000 36 M HN 0.101 nan 8.290 nan 0.000 0.000 37 N N 1.899 120.552 118.700 -0.078 0.000 2.609 37 N HA 0.465 5.205 4.740 -0.000 0.000 0.234 37 N C -2.153 173.302 175.510 -0.092 0.000 1.001 37 N CA -0.025 52.988 53.050 -0.061 0.000 0.926 37 N CB 0.207 38.673 38.487 -0.036 0.000 1.130 37 N HN 0.538 nan 8.380 nan 0.000 0.510 38 L N 3.894 125.034 121.223 -0.137 0.000 2.341 38 L HA 0.566 4.906 4.340 -0.000 0.000 0.278 38 L C -1.690 175.149 176.870 -0.052 0.000 1.005 38 L CA -1.806 52.899 54.840 -0.226 0.000 0.818 38 L CB 2.134 43.780 42.059 -0.688 0.000 1.259 38 L HN 0.393 nan 8.230 nan 0.000 0.418 39 P HA 0.321 nan 4.420 nan 0.000 0.267 39 P C -0.115 177.330 177.300 0.241 0.000 1.205 39 P CA 0.328 63.489 63.100 0.101 0.000 0.765 39 P CB 1.228 32.964 31.700 0.060 0.000 0.828 40 G N 1.787 110.761 108.800 0.289 0.000 2.343 40 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.465 40 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.465 40 G C -1.241 173.825 174.900 0.277 0.000 1.282 40 G CA -1.083 44.194 45.100 0.294 0.000 0.996 40 G HN 0.676 nan 8.290 nan 0.000 0.521 41 R N 0.233 120.788 120.500 0.091 0.000 2.438 41 R HA 0.587 4.927 4.340 -0.000 0.000 0.287 41 R C 0.228 176.371 176.300 -0.262 0.000 1.077 41 R CA -0.041 55.979 56.100 -0.134 0.000 1.034 41 R CB 0.429 30.640 30.300 -0.149 0.000 0.993 41 R HN 0.661 nan 8.270 nan 0.000 0.459 42 W N 2.050 123.111 121.300 -0.398 0.000 3.031 42 W HA 0.557 5.218 4.660 0.000 0.000 0.337 42 W C -1.431 174.899 176.519 -0.314 0.000 1.187 42 W CA -1.121 55.818 57.345 -0.677 0.000 1.166 42 W CB 0.881 29.802 29.460 -0.897 0.000 1.437 42 W HN 0.357 nan 8.180 nan 0.000 0.551 43 K N 2.724 123.134 120.400 0.016 0.000 2.371 43 K HA 0.467 4.787 4.320 -0.000 0.000 0.251 43 K C -2.456 174.276 176.600 0.220 0.000 0.934 43 K CA -1.814 54.464 56.287 -0.016 0.000 0.798 43 K CB 2.688 35.148 32.500 -0.066 0.000 1.204 43 K HN 0.035 nan 8.250 nan 0.000 0.427 44 P HA 0.094 nan 4.420 nan 0.000 0.271 44 P C -1.459 175.915 177.300 0.123 0.000 1.218 44 P CA -0.044 63.191 63.100 0.224 0.000 0.780 44 P CB 0.955 32.776 31.700 0.202 0.000 0.901 45 K N 1.979 122.445 120.400 0.111 0.000 2.587 45 K HA 0.535 4.855 4.320 -0.000 0.000 0.276 45 K C -1.532 175.125 176.600 0.096 0.000 0.956 45 K CA -0.737 55.603 56.287 0.089 0.000 0.857 45 K CB 1.588 34.137 32.500 0.082 0.000 1.431 45 K HN 0.357 nan 8.250 nan 0.000 0.420 46 M N 4.682 124.350 119.600 0.113 0.000 2.393 46 M HA 0.501 4.981 4.480 -0.000 0.000 0.316 46 M C -0.487 175.942 176.300 0.215 0.000 1.087 46 M CA -0.899 54.500 55.300 0.164 0.000 0.937 46 M CB 1.846 34.547 32.600 0.168 0.000 1.668 46 M HN 0.534 nan 8.290 nan 0.000 0.438 47 I N -0.810 119.867 120.570 0.178 0.000 2.646 47 I HA 0.990 5.160 4.170 -0.000 0.000 0.299 47 I C -0.278 175.745 176.117 -0.156 0.000 1.036 47 I CA -0.811 60.525 61.300 0.059 0.000 1.074 47 I CB 2.059 40.063 38.000 0.006 0.000 1.258 47 I HN 0.686 nan 8.210 nan 0.000 0.430 48 G N 2.615 111.104 108.800 -0.519 0.000 2.388 48 G HA2 0.705 4.665 3.960 -0.000 0.000 0.330 48 G HA3 0.705 4.665 3.960 -0.000 0.000 0.330 48 G C -0.470 174.157 174.900 -0.455 0.000 1.142 48 G CA -0.520 43.991 45.100 -0.983 0.000 0.908 48 G HN 1.086 nan 8.290 nan 0.000 0.473 49 G N 0.238 108.835 108.800 -0.339 0.000 3.135 49 G HA2 0.470 4.430 3.960 -0.000 0.000 0.278 49 G HA3 0.470 4.430 3.960 -0.000 0.000 0.278 49 G C 0.966 175.771 174.900 -0.157 0.000 1.302 49 G CA -0.141 44.846 45.100 -0.189 0.000 0.880 49 G HN 0.895 nan 8.290 nan 0.000 0.574 50 I N -1.782 118.729 120.570 -0.099 0.000 2.394 50 I HA 0.201 4.371 4.170 -0.000 0.000 0.251 50 I C 1.912 177.993 176.117 -0.059 0.000 1.136 50 I CA 1.744 62.999 61.300 -0.075 0.000 1.425 50 I CB -0.189 37.780 38.000 -0.052 0.000 1.079 50 I HN 0.387 nan 8.210 nan 0.000 0.425 51 G N -0.202 108.567 108.800 -0.052 0.000 3.434 51 G HA2 0.593 4.553 3.960 -0.000 0.000 0.258 51 G HA3 0.593 4.553 3.960 -0.000 0.000 0.258 51 G C 0.515 175.408 174.900 -0.011 0.000 1.128 51 G CA 0.228 45.313 45.100 -0.024 0.000 0.792 51 G HN 0.920 nan 8.290 nan 0.000 0.539 52 G N -0.669 108.104 108.800 -0.044 0.000 2.293 52 G HA2 0.192 4.152 3.960 -0.000 0.000 0.282 52 G HA3 0.192 4.152 3.960 -0.000 0.000 0.282 52 G C -1.421 173.435 174.900 -0.073 0.000 1.299 52 G CA -1.144 43.970 45.100 0.024 0.000 1.018 52 G HN 0.168 nan 8.290 nan 0.000 0.478 53 F N 0.729 120.679 119.950 0.000 0.000 2.508 53 F HA 0.795 5.321 4.527 -0.001 0.000 0.325 53 F C 0.921 176.722 175.800 0.002 0.000 1.090 53 F CA -0.612 57.389 58.000 0.002 0.000 0.945 53 F CB 1.909 40.911 39.000 0.004 0.000 1.156 53 F HN 0.627 nan 8.300 nan 0.000 0.463 54 I N -0.621 120.040 120.570 0.152 0.000 2.892 54 I HA 0.681 4.851 4.170 -0.000 0.000 0.306 54 I C -1.280 174.897 176.117 0.100 0.000 1.078 54 I CA -1.355 60.002 61.300 0.095 0.000 1.032 54 I CB 2.173 40.196 38.000 0.039 0.000 1.229 54 I HN 0.305 nan 8.210 nan 0.000 0.435 55 K N 3.437 123.877 120.400 0.067 0.000 2.248 55 K HA 0.593 4.913 4.320 -0.000 0.000 0.281 55 K C -0.604 176.016 176.600 0.032 0.000 1.054 55 K CA -0.407 55.916 56.287 0.059 0.000 0.903 55 K CB 1.580 34.108 32.500 0.046 0.000 1.077 55 K HN 0.578 nan 8.250 nan 0.000 0.474 56 V N 0.278 120.216 119.914 0.040 0.000 3.126 56 V HA 0.661 4.781 4.120 -0.000 0.000 0.314 56 V C -0.748 175.360 176.094 0.023 0.000 1.138 56 V CA -1.287 61.020 62.300 0.012 0.000 1.034 56 V CB 1.936 33.777 31.823 0.029 0.000 1.075 56 V HN 0.692 nan 8.190 nan 0.000 0.442 57 R N 1.739 122.222 120.500 -0.029 0.000 2.407 57 R HA 0.576 4.916 4.340 -0.000 0.000 0.303 57 R C -0.778 175.591 176.300 0.115 0.000 0.981 57 R CA -0.477 55.623 56.100 0.001 0.000 0.905 57 R CB 1.702 31.692 30.300 -0.518 0.000 1.099 57 R HN 0.976 nan 8.270 nan 0.000 0.459 58 Q N 2.419 122.302 119.800 0.139 0.000 2.282 58 Q HA 0.336 4.676 4.340 -0.000 0.000 0.260 58 Q C -1.608 174.367 176.000 -0.041 0.000 0.964 58 Q CA -0.717 55.148 55.803 0.103 0.000 0.880 58 Q CB 1.314 30.103 28.738 0.084 0.000 1.286 58 Q HN 0.630 nan 8.270 nan 0.000 0.445 59 Y N 2.043 122.414 120.300 0.118 0.000 2.341 59 Y HA 0.367 4.917 4.550 -0.000 0.000 0.338 59 Y C -0.405 175.536 175.900 0.068 0.000 0.965 59 Y CA -0.598 57.564 58.100 0.105 0.000 1.108 59 Y CB 1.805 40.317 38.460 0.087 0.000 1.180 59 Y HN 0.576 nan 8.280 nan 0.000 0.458 60 D N 2.665 123.177 120.400 0.187 0.000 2.340 60 D HA 0.150 4.790 4.640 -0.000 0.000 0.240 60 D C -0.402 175.973 176.300 0.124 0.000 1.001 60 D CA -0.437 53.637 54.000 0.123 0.000 0.888 60 D CB 1.832 42.673 40.800 0.069 0.000 1.310 60 D HN 0.494 nan 8.370 nan 0.000 0.474 61 Q N 0.715 120.568 119.800 0.089 0.000 2.468 61 Q HA -0.167 4.173 4.340 -0.000 0.000 0.289 61 Q C -0.762 175.282 176.000 0.073 0.000 1.299 61 Q CA 0.541 56.386 55.803 0.070 0.000 0.838 61 Q CB -0.725 28.047 28.738 0.057 0.000 1.195 61 Q HN 0.405 nan 8.270 nan 0.000 0.456 62 I N 1.149 121.765 120.570 0.077 0.000 2.365 62 I HA 0.208 4.378 4.170 -0.000 0.000 0.291 62 I C 0.795 176.930 176.117 0.030 0.000 1.004 62 I CA -0.776 60.555 61.300 0.052 0.000 1.311 62 I CB 0.779 38.802 38.000 0.038 0.000 1.401 62 I HN 0.213 nan 8.210 nan 0.000 0.491 63 L N 8.122 129.356 121.223 0.018 0.000 2.305 63 L HA 0.514 4.854 4.340 -0.000 0.000 0.281 63 L C -0.562 176.313 176.870 0.007 0.000 1.085 63 L CA 0.415 55.264 54.840 0.015 0.000 0.813 63 L CB 0.359 42.426 42.059 0.014 0.000 1.157 63 L HN 0.387 nan 8.230 nan 0.000 0.436 64 I N 4.471 125.049 120.570 0.014 0.000 2.619 64 I HA 0.339 4.509 4.170 -0.000 0.000 0.292 64 I C -0.741 175.391 176.117 0.024 0.000 1.100 64 I CA -0.657 60.649 61.300 0.011 0.000 1.043 64 I CB 2.108 40.112 38.000 0.008 0.000 1.239 64 I HN 0.598 nan 8.210 nan 0.000 0.420 65 E N 6.747 126.962 120.200 0.025 0.000 2.081 65 E HA 0.473 4.823 4.350 -0.000 0.000 0.276 65 E C -0.923 175.708 176.600 0.051 0.000 0.950 65 E CA -0.446 55.980 56.400 0.042 0.000 0.776 65 E CB 2.108 31.826 29.700 0.030 0.000 1.094 65 E HN 0.408 nan 8.360 nan 0.000 0.402 66 I N 2.296 122.911 120.570 0.076 0.000 2.328 66 I HA 0.086 4.256 4.170 -0.000 0.000 0.287 66 I C 0.401 176.588 176.117 0.116 0.000 1.012 66 I CA -0.627 60.702 61.300 0.049 0.000 1.195 66 I CB 1.302 39.301 38.000 -0.002 0.000 1.350 66 I HN 0.705 nan 8.210 nan 0.000 0.464 67 C N 6.233 125.593 119.300 0.101 0.000 3.899 67 C HA -0.180 4.280 4.460 -0.000 0.000 0.297 67 C C 1.585 176.740 174.990 0.275 0.000 1.371 67 C CA 0.552 59.663 59.018 0.155 0.000 2.088 67 C CB -2.354 25.449 27.740 0.105 0.000 1.346 67 C HN 1.350 nan 8.230 nan 0.000 0.658 68 G N 1.049 109.932 108.800 0.138 0.000 2.168 68 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.263 68 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.263 68 G C -0.325 174.509 174.900 -0.109 0.000 0.977 68 G CA 0.916 46.024 45.100 0.013 0.000 0.659 68 G HN 1.230 nan 8.290 nan 0.000 0.533 69 H N 0.373 119.445 119.070 0.003 0.000 2.476 69 H HA 0.601 5.157 4.556 0.000 0.000 0.328 69 H C 0.325 175.655 175.328 0.003 0.000 1.073 69 H CA -0.401 55.649 56.048 0.003 0.000 1.229 69 H CB 1.073 30.838 29.762 0.004 0.000 1.432 69 H HN 0.268 nan 8.280 nan 0.000 0.477 70 K N 1.987 122.431 120.400 0.073 0.000 2.130 70 K HA 0.802 5.122 4.320 -0.000 0.000 0.268 70 K C -0.552 176.085 176.600 0.061 0.000 0.983 70 K CA -0.797 55.521 56.287 0.052 0.000 0.893 70 K CB 1.837 34.351 32.500 0.024 0.000 1.066 70 K HN 0.659 nan 8.250 nan 0.000 0.450 71 A N 2.751 125.601 122.820 0.050 0.000 2.569 71 A HA 0.783 5.103 4.320 -0.000 0.000 0.290 71 A C -1.570 176.033 177.584 0.032 0.000 1.136 71 A CA -0.735 51.327 52.037 0.043 0.000 0.710 71 A CB 1.232 20.258 19.000 0.043 0.000 1.303 71 A HN 0.697 nan 8.150 nan 0.000 0.413 72 I N -0.144 120.444 120.570 0.030 0.000 2.607 72 I HA 0.662 4.832 4.170 -0.000 0.000 0.290 72 I C 0.197 176.333 176.117 0.032 0.000 1.129 72 I CA 0.336 61.654 61.300 0.030 0.000 1.042 72 I CB 2.320 40.338 38.000 0.029 0.000 1.242 72 I HN 1.161 nan 8.210 nan 0.000 0.421 73 G N 3.167 111.989 108.800 0.038 0.000 2.561 73 G HA2 0.365 4.325 3.960 -0.000 0.000 0.310 73 G HA3 0.365 4.325 3.960 -0.000 0.000 0.310 73 G C -1.444 173.491 174.900 0.058 0.000 1.292 73 G CA -0.467 44.659 45.100 0.042 0.000 0.811 73 G HN 0.353 nan 8.290 nan 0.000 0.482 74 T N 0.436 115.026 114.554 0.061 0.000 2.817 74 T HA 0.540 4.889 4.350 -0.000 0.000 0.293 74 T C -0.326 174.422 174.700 0.081 0.000 0.964 74 T CA -0.122 62.028 62.100 0.084 0.000 1.085 74 T CB 1.512 70.422 68.868 0.070 0.000 0.921 74 T HN 0.462 nan 8.240 nan 0.000 0.502 75 V N 4.990 124.975 119.914 0.117 0.000 2.487 75 V HA 0.430 4.550 4.120 -0.000 0.000 0.298 75 V C -0.250 175.937 176.094 0.154 0.000 1.028 75 V CA -0.877 61.482 62.300 0.099 0.000 0.860 75 V CB 1.615 33.472 31.823 0.056 0.000 0.991 75 V HN 0.731 nan 8.190 nan 0.000 0.427 76 L N 5.401 126.687 121.223 0.104 0.000 2.295 76 L HA 0.655 4.995 4.340 -0.000 0.000 0.285 76 L C -0.579 176.342 176.870 0.084 0.000 1.035 76 L CA -0.703 54.204 54.840 0.111 0.000 0.806 76 L CB 1.819 43.918 42.059 0.066 0.000 1.214 76 L HN 0.324 nan 8.230 nan 0.000 0.426 77 V N 2.154 122.124 119.914 0.093 0.000 2.513 77 V HA 0.945 5.065 4.120 -0.000 0.000 0.299 77 V C 0.411 176.495 176.094 -0.016 0.000 1.035 77 V CA -0.157 62.155 62.300 0.020 0.000 0.889 77 V CB 1.587 33.412 31.823 0.004 0.000 0.988 77 V HN 1.027 nan 8.190 nan 0.000 0.440 78 G N 4.441 113.223 108.800 -0.031 0.000 2.348 78 G HA2 0.368 4.328 3.960 -0.000 0.000 0.296 78 G HA3 0.368 4.328 3.960 -0.000 0.000 0.296 78 G C -3.062 171.819 174.900 -0.032 0.000 1.258 78 G CA -0.391 44.685 45.100 -0.040 0.000 0.868 78 G HN 0.428 nan 8.290 nan 0.000 0.488 79 P HA 0.198 nan 4.420 nan 0.000 0.226 79 P C 0.051 177.342 177.300 -0.015 0.000 1.783 79 P CA 0.437 63.525 63.100 -0.019 0.000 0.980 79 P CB -0.075 31.617 31.700 -0.014 0.000 1.967 80 T N 1.443 115.986 114.554 -0.018 0.000 2.909 80 T HA 0.359 4.709 4.350 -0.000 0.000 0.286 80 T C -1.272 173.417 174.700 -0.018 0.000 1.002 80 T CA -1.904 60.185 62.100 -0.018 0.000 1.074 80 T CB 0.783 69.639 68.868 -0.019 0.000 0.984 80 T HN -0.024 nan 8.240 nan 0.000 0.495 81 P HA 0.058 nan 4.420 nan 0.000 0.217 81 P C 0.083 177.372 177.300 -0.017 0.000 1.150 81 P CA 0.633 63.723 63.100 -0.017 0.000 0.832 81 P CB -0.082 31.608 31.700 -0.016 0.000 0.787 82 V N -4.559 115.344 119.914 -0.018 0.000 3.078 82 V HA 0.543 4.663 4.120 -0.000 0.000 0.311 82 V C -0.886 175.196 176.094 -0.019 0.000 1.138 82 V CA -1.378 60.911 62.300 -0.018 0.000 1.007 82 V CB 2.026 33.838 31.823 -0.017 0.000 1.045 82 V HN -0.223 nan 8.190 nan 0.000 0.432 83 N N 2.084 120.773 118.700 -0.018 0.000 2.488 83 N HA 0.573 5.313 4.740 -0.000 0.000 0.274 83 N C -0.824 174.675 175.510 -0.018 0.000 1.111 83 N CA 0.077 53.115 53.050 -0.019 0.000 0.974 83 N CB 1.592 40.068 38.487 -0.019 0.000 1.089 83 N HN 0.724 nan 8.380 nan 0.000 0.465 84 I N 2.593 123.153 120.570 -0.017 0.000 2.465 84 I HA 0.308 4.478 4.170 -0.000 0.000 0.291 84 I C -0.372 175.736 176.117 -0.015 0.000 1.014 84 I CA -0.759 60.530 61.300 -0.017 0.000 1.093 84 I CB 1.787 39.775 38.000 -0.019 0.000 1.267 84 I HN 0.167 nan 8.210 nan 0.000 0.431 85 I N 5.333 125.893 120.570 -0.016 0.000 2.328 85 I HA 0.415 4.585 4.170 -0.000 0.000 0.287 85 I C 0.723 176.831 176.117 -0.015 0.000 1.012 85 I CA -0.052 61.239 61.300 -0.015 0.000 1.195 85 I CB 0.590 38.578 38.000 -0.020 0.000 1.350 85 I HN 0.624 nan 8.210 nan 0.000 0.464 86 G N 5.615 114.409 108.800 -0.011 0.000 2.642 86 G HA2 0.435 4.395 3.960 -0.000 0.000 0.291 86 G HA3 0.435 4.395 3.960 -0.000 0.000 0.291 86 G C 0.810 175.705 174.900 -0.008 0.000 1.345 86 G CA -0.528 44.566 45.100 -0.011 0.000 1.043 86 G HN 0.540 nan 8.290 nan 0.000 0.528 87 R N 0.143 120.639 120.500 -0.007 0.000 2.152 87 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 87 R C 2.263 178.563 176.300 0.000 0.000 1.117 87 R CA 1.333 57.431 56.100 -0.005 0.000 0.981 87 R CB -0.125 30.173 30.300 -0.003 0.000 0.870 87 R HN 0.681 nan 8.270 nan 0.000 0.451 88 N N 0.719 119.422 118.700 0.004 0.000 2.443 88 N HA -0.169 4.571 4.740 -0.000 0.000 0.184 88 N C 1.284 176.800 175.510 0.010 0.000 1.037 88 N CA 1.245 54.300 53.050 0.010 0.000 0.896 88 N CB 0.042 38.538 38.487 0.015 0.000 0.959 88 N HN 0.183 nan 8.380 nan 0.000 0.442 89 L N 0.029 121.255 121.223 0.005 0.000 2.609 89 L HA 0.346 4.686 4.340 -0.000 0.000 0.230 89 L C 2.279 179.145 176.870 -0.006 0.000 1.064 89 L CA 0.200 55.042 54.840 0.004 0.000 0.873 89 L CB -0.221 41.840 42.059 0.004 0.000 1.139 89 L HN -0.011 nan 8.230 nan 0.000 0.490 90 L N -0.445 120.770 121.223 -0.013 0.000 2.083 90 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 90 L C 2.353 179.212 176.870 -0.019 0.000 1.083 90 L CA 1.889 56.714 54.840 -0.024 0.000 0.752 90 L CB -0.979 41.066 42.059 -0.022 0.000 0.899 90 L HN 0.422 nan 8.230 nan 0.000 0.433 91 T N -3.759 110.791 114.554 -0.007 0.000 2.951 91 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 91 T C 1.744 176.446 174.700 0.004 0.000 1.073 91 T CA 0.739 62.839 62.100 -0.001 0.000 1.134 91 T CB -0.171 68.699 68.868 0.004 0.000 0.884 91 T HN 0.366 nan 8.240 nan 0.000 0.479 92 Q N 0.962 120.766 119.800 0.008 0.000 2.119 92 Q HA 0.088 4.428 4.340 -0.000 0.000 0.201 92 Q C 2.286 178.303 176.000 0.029 0.000 0.972 92 Q CA 1.334 57.149 55.803 0.019 0.000 0.847 92 Q CB -0.398 28.354 28.738 0.024 0.000 0.903 92 Q HN 0.834 nan 8.270 nan 0.000 0.433 93 I N -3.629 116.947 120.570 0.010 0.000 3.749 93 I HA 0.336 4.506 4.170 -0.000 0.000 0.314 93 I C 0.724 176.841 176.117 0.000 0.000 1.267 93 I CA 0.502 61.811 61.300 0.014 0.000 1.169 93 I CB -0.215 37.711 38.000 -0.124 0.000 1.009 93 I HN 0.153 nan 8.210 nan 0.000 0.444 94 G N 1.558 110.360 108.800 0.004 0.000 2.182 94 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.248 94 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.248 94 G C 0.186 175.079 174.900 -0.011 0.000 1.042 94 G CA 0.062 45.166 45.100 0.007 0.000 0.775 94 G HN 0.646 nan 8.290 nan 0.000 0.501 95 C N 2.374 121.656 119.300 -0.029 0.000 2.482 95 C HA 0.795 5.255 4.460 -0.000 0.000 0.378 95 C C 1.257 176.239 174.990 -0.012 0.000 1.284 95 C CA 0.608 59.607 59.018 -0.031 0.000 1.826 95 C CB -0.642 27.067 27.740 -0.051 0.000 2.473 95 C HN 0.979 nan 8.230 nan 0.000 0.562 96 T N 4.724 119.276 114.554 -0.003 0.000 2.949 96 T HA 0.679 5.029 4.350 -0.000 0.000 0.287 96 T C -0.766 173.945 174.700 0.018 0.000 1.034 96 T CA -0.898 61.206 62.100 0.007 0.000 1.018 96 T CB 1.426 70.298 68.868 0.008 0.000 1.135 96 T HN 0.572 nan 8.240 nan 0.000 0.532 97 L N 1.403 122.647 121.223 0.035 0.000 2.334 97 L HA 0.645 4.985 4.340 -0.000 0.000 0.276 97 L C -0.808 176.117 176.870 0.092 0.000 1.014 97 L CA -0.697 54.183 54.840 0.066 0.000 0.815 97 L CB 1.306 43.411 42.059 0.076 0.000 1.268 97 L HN 0.824 nan 8.230 nan 0.000 0.428 98 N N 4.254 123.033 118.700 0.132 0.000 2.324 98 N HA 0.635 5.375 4.740 -0.000 0.000 0.285 98 N C -1.537 174.123 175.510 0.250 0.000 1.076 98 N CA -0.188 52.937 53.050 0.124 0.000 0.864 98 N CB 2.687 41.208 38.487 0.057 0.000 1.632 98 N HN 0.507 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.945 119.950 -0.008 0.000 2.286 99 F HA 0.000 4.528 4.527 0.001 0.000 0.279 99 F CA 0.000 57.996 58.000 -0.006 0.000 1.383 99 F CB 0.000 38.991 39.000 -0.015 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574