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 3gi5_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK 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 0.000 177.311 177.300 0.018 0.000 1.155 1 P CA 0.000 63.121 63.100 0.034 0.000 0.800 1 P CB 0.000 31.724 31.700 0.041 0.000 0.726 2 Q N 0.531 120.344 119.800 0.021 0.000 2.331 2 Q HA 0.692 5.031 4.340 -0.002 0.000 0.267 2 Q C -1.211 174.802 176.000 0.021 0.000 1.006 2 Q CA -0.682 55.131 55.803 0.017 0.000 0.818 2 Q CB 1.248 29.998 28.738 0.020 0.000 1.276 2 Q HN 0.388 nan 8.270 nan 0.000 0.450 3 I N 3.992 124.569 120.570 0.011 0.000 2.355 3 I HA 0.265 4.434 4.170 -0.002 0.000 0.288 3 I C 0.398 176.516 176.117 0.001 0.000 0.999 3 I CA -0.657 60.652 61.300 0.014 0.000 1.163 3 I CB 1.741 39.744 38.000 0.005 0.000 1.316 3 I HN 0.695 nan 8.210 nan 0.000 0.454 4 T N 3.538 118.102 114.554 0.017 0.000 2.816 4 T HA 0.462 4.811 4.350 -0.002 0.000 0.282 4 T C 0.479 175.143 174.700 -0.060 0.000 0.993 4 T CA -0.567 61.507 62.100 -0.045 0.000 0.994 4 T CB 1.291 70.154 68.868 -0.008 0.000 1.025 4 T HN 0.469 nan 8.240 nan 0.000 0.529 5 L N -0.348 120.762 121.223 -0.188 0.000 3.066 5 L HA 0.328 4.667 4.340 -0.002 0.000 0.265 5 L C 1.212 178.025 176.870 -0.095 0.000 1.232 5 L CA -0.570 54.190 54.840 -0.132 0.000 1.031 5 L CB -0.246 41.714 42.059 -0.165 0.000 1.379 5 L HN 0.771 nan 8.230 nan 0.000 0.563 6 W N 1.872 123.166 121.300 -0.011 0.000 2.342 6 W HA -0.139 4.520 4.660 -0.002 0.000 0.297 6 W C 1.406 177.919 176.519 -0.011 0.000 1.213 6 W CA 0.573 57.912 57.345 -0.011 0.000 1.251 6 W CB 0.177 29.633 29.460 -0.007 0.000 1.136 6 W HN 0.144 nan 8.180 nan 0.000 0.526 7 K N -0.211 120.320 120.400 0.219 0.000 2.346 7 K HA 0.570 4.888 4.320 -0.002 0.000 0.238 7 K C -0.359 176.279 176.600 0.064 0.000 1.039 7 K CA -1.041 55.317 56.287 0.118 0.000 0.861 7 K CB 0.898 33.457 32.500 0.097 0.000 1.278 7 K HN -0.265 nan 8.250 nan 0.000 0.460 8 R N 1.114 121.638 120.500 0.041 0.000 2.570 8 R HA 0.077 4.416 4.340 -0.002 0.000 0.277 8 R C -1.900 174.411 176.300 0.018 0.000 1.039 8 R CA -1.255 54.857 56.100 0.020 0.000 1.065 8 R CB -0.025 30.283 30.300 0.013 0.000 0.964 8 R HN 0.482 nan 8.270 nan 0.000 0.428 9 P HA 0.061 nan 4.420 nan 0.000 0.225 9 P C -0.737 176.565 177.300 0.004 0.000 1.813 9 P CA 0.156 63.259 63.100 0.005 0.000 1.013 9 P CB 0.070 31.766 31.700 -0.008 0.000 1.961 10 L N 2.273 123.502 121.223 0.009 0.000 2.349 10 L HA 0.440 4.779 4.340 -0.002 0.000 0.275 10 L C 0.932 177.808 176.870 0.010 0.000 1.115 10 L CA -0.623 54.222 54.840 0.008 0.000 0.820 10 L CB 1.304 43.368 42.059 0.009 0.000 1.135 10 L HN 0.096 nan 8.230 nan 0.000 0.445 11 V N -0.741 119.177 119.914 0.008 0.000 3.130 11 V HA 0.579 4.698 4.120 -0.002 0.000 0.310 11 V C -0.136 175.965 176.094 0.012 0.000 1.158 11 V CA -0.701 61.606 62.300 0.013 0.000 1.029 11 V CB 1.938 33.770 31.823 0.014 0.000 1.057 11 V HN 0.628 nan 8.190 nan 0.000 0.436 12 T N 4.243 118.807 114.554 0.016 0.000 2.832 12 T HA 0.647 4.996 4.350 -0.002 0.000 0.296 12 T C 0.038 174.748 174.700 0.016 0.000 0.968 12 T CA 0.202 62.310 62.100 0.014 0.000 1.107 12 T CB 0.303 69.179 68.868 0.014 0.000 0.916 12 T HN 0.950 nan 8.240 nan 0.000 0.517 13 I N 0.365 120.941 120.570 0.009 0.000 2.846 13 I HA 0.800 4.969 4.170 -0.002 0.000 0.307 13 I C -0.419 175.700 176.117 0.003 0.000 1.053 13 I CA -1.482 59.823 61.300 0.009 0.000 1.050 13 I CB 2.187 40.190 38.000 0.005 0.000 1.239 13 I HN 0.406 nan 8.210 nan 0.000 0.439 14 R N 4.506 125.008 120.500 0.003 0.000 2.513 14 R HA 0.695 5.034 4.340 -0.002 0.000 0.301 14 R C -1.837 174.458 176.300 -0.009 0.000 0.968 14 R CA -0.691 55.407 56.100 -0.004 0.000 0.872 14 R CB 1.981 32.281 30.300 -0.001 0.000 1.177 14 R HN 0.919 nan 8.270 nan 0.000 0.444 15 I N 5.689 126.248 120.570 -0.019 0.000 2.476 15 I HA 0.423 4.592 4.170 -0.002 0.000 0.281 15 I C 0.464 176.561 176.117 -0.033 0.000 1.040 15 I CA 0.384 61.667 61.300 -0.029 0.000 1.094 15 I CB 1.139 39.114 38.000 -0.042 0.000 1.219 15 I HN 0.958 nan 8.210 nan 0.000 0.450 16 G N 5.163 113.947 108.800 -0.027 0.000 2.622 16 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.307 16 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.307 16 G C 0.794 175.682 174.900 -0.019 0.000 1.226 16 G CA 0.302 45.388 45.100 -0.024 0.000 0.997 16 G HN 1.221 nan 8.290 nan 0.000 0.551 17 G N -0.100 108.688 108.800 -0.021 0.000 3.314 17 G HA2 0.443 4.402 3.960 -0.002 0.000 0.238 17 G HA3 0.443 4.402 3.960 -0.002 0.000 0.238 17 G C 0.418 175.307 174.900 -0.018 0.000 1.184 17 G CA 0.678 45.768 45.100 -0.016 0.000 0.806 17 G HN 0.542 nan 8.290 nan 0.000 0.536 18 Q N 0.268 120.055 119.800 -0.022 0.000 2.331 18 Q HA 0.499 4.837 4.340 -0.002 0.000 0.267 18 Q C -1.156 174.833 176.000 -0.018 0.000 1.006 18 Q CA -0.583 55.207 55.803 -0.022 0.000 0.818 18 Q CB 2.632 31.351 28.738 -0.032 0.000 1.276 18 Q HN 0.048 nan 8.270 nan 0.000 0.450 19 L N 2.403 123.618 121.223 -0.013 0.000 2.317 19 L HA 0.512 4.851 4.340 -0.002 0.000 0.281 19 L C -0.105 176.759 176.870 -0.010 0.000 1.024 19 L CA 0.054 54.888 54.840 -0.009 0.000 0.810 19 L CB 1.286 43.342 42.059 -0.006 0.000 1.240 19 L HN 0.403 nan 8.230 nan 0.000 0.427 20 K N 1.869 122.264 120.400 -0.009 0.000 2.512 20 K HA 0.527 4.846 4.320 -0.002 0.000 0.263 20 K C -1.259 175.338 176.600 -0.004 0.000 0.966 20 K CA -1.030 55.252 56.287 -0.009 0.000 0.851 20 K CB 2.289 34.780 32.500 -0.014 0.000 1.395 20 K HN 0.285 nan 8.250 nan 0.000 0.440 21 E N 0.894 121.092 120.200 -0.004 0.000 2.266 21 E HA 0.567 4.916 4.350 -0.002 0.000 0.277 21 E C -0.973 175.625 176.600 -0.003 0.000 1.018 21 E CA -0.484 55.916 56.400 -0.001 0.000 0.840 21 E CB 1.880 31.580 29.700 0.000 0.000 1.082 21 E HN 0.656 nan 8.360 nan 0.000 0.395 22 A N 3.040 125.859 122.820 -0.001 0.000 2.515 22 A HA 0.561 4.880 4.320 -0.002 0.000 0.298 22 A C -0.878 176.704 177.584 -0.003 0.000 1.059 22 A CA -0.731 51.304 52.037 -0.004 0.000 0.698 22 A CB 0.939 19.937 19.000 -0.004 0.000 1.289 22 A HN 0.519 nan 8.150 nan 0.000 0.404 23 L N 1.890 123.109 121.223 -0.006 0.000 2.319 23 L HA 0.269 4.608 4.340 -0.002 0.000 0.280 23 L C -0.420 176.444 176.870 -0.010 0.000 1.099 23 L CA -0.250 54.586 54.840 -0.008 0.000 0.828 23 L CB 0.748 42.801 42.059 -0.010 0.000 1.150 23 L HN 0.574 nan 8.230 nan 0.000 0.442 24 L N 3.933 125.149 121.223 -0.012 0.000 2.407 24 L HA 0.162 4.501 4.340 -0.002 0.000 0.282 24 L C -0.228 176.631 176.870 -0.018 0.000 1.110 24 L CA 0.095 54.925 54.840 -0.016 0.000 0.863 24 L CB 0.128 42.175 42.059 -0.020 0.000 1.207 24 L HN 0.530 nan 8.230 nan 0.000 0.454 25 D N 1.891 122.281 120.400 -0.017 0.000 2.454 25 D HA 0.108 4.747 4.640 -0.002 0.000 0.247 25 D C 1.201 177.490 176.300 -0.018 0.000 1.129 25 D CA -0.385 53.604 54.000 -0.019 0.000 0.877 25 D CB 1.491 42.280 40.800 -0.018 0.000 1.082 25 D HN 0.554 nan 8.370 nan 0.000 0.537 26 T N -0.226 114.317 114.554 -0.019 0.000 3.035 26 T HA 0.017 4.366 4.350 -0.002 0.000 0.268 26 T C 1.678 176.368 174.700 -0.016 0.000 1.109 26 T CA 0.688 62.779 62.100 -0.015 0.000 1.119 26 T CB 0.063 68.924 68.868 -0.012 0.000 0.900 26 T HN 0.298 nan 8.240 nan 0.000 0.503 27 G N 0.586 109.373 108.800 -0.021 0.000 2.985 27 G HA2 0.495 4.454 3.960 -0.002 0.000 0.209 27 G HA3 0.495 4.454 3.960 -0.002 0.000 0.209 27 G C 0.427 175.313 174.900 -0.024 0.000 1.165 27 G CA 0.015 45.101 45.100 -0.024 0.000 0.776 27 G HN 0.805 nan 8.290 nan 0.000 0.541 28 A N 0.547 123.356 122.820 -0.019 0.000 2.258 28 A HA 0.522 4.841 4.320 -0.002 0.000 0.316 28 A C 0.704 178.282 177.584 -0.010 0.000 1.279 28 A CA -0.499 51.527 52.037 -0.018 0.000 0.876 28 A CB 0.800 19.791 19.000 -0.016 0.000 1.170 28 A HN 0.045 nan 8.150 nan 0.000 0.520 29 D N 1.063 121.458 120.400 -0.008 0.000 2.117 29 D HA -0.074 4.565 4.640 -0.002 0.000 0.197 29 D C -0.015 176.289 176.300 0.006 0.000 0.987 29 D CA 1.636 55.636 54.000 0.001 0.000 0.829 29 D CB 0.234 41.037 40.800 0.004 0.000 0.961 29 D HN 0.608 nan 8.370 nan 0.000 0.460 30 D N -0.650 119.754 120.400 0.007 0.000 2.423 30 D HA 0.257 4.896 4.640 -0.002 0.000 0.235 30 D C -0.369 175.939 176.300 0.012 0.000 1.011 30 D CA -0.344 53.665 54.000 0.016 0.000 0.963 30 D CB 1.579 42.394 40.800 0.024 0.000 1.349 30 D HN -0.269 nan 8.370 nan 0.000 0.508 31 T N 0.568 115.134 114.554 0.019 0.000 2.771 31 T HA 0.419 4.768 4.350 -0.002 0.000 0.291 31 T C -0.093 174.620 174.700 0.020 0.000 0.954 31 T CA -0.433 61.676 62.100 0.016 0.000 1.045 31 T CB 0.739 69.617 68.868 0.018 0.000 0.917 31 T HN 0.026 nan 8.240 nan 0.000 0.484 32 V N 5.724 125.644 119.914 0.010 0.000 2.407 32 V HA 0.483 4.602 4.120 -0.002 0.000 0.291 32 V C -0.267 175.827 176.094 0.001 0.000 1.018 32 V CA -0.838 61.468 62.300 0.010 0.000 0.842 32 V CB 1.267 33.092 31.823 0.003 0.000 0.996 32 V HN 0.727 nan 8.190 nan 0.000 0.426 33 L N 3.805 125.027 121.223 -0.001 0.000 2.330 33 L HA 0.597 4.936 4.340 -0.002 0.000 0.271 33 L C 0.706 177.564 176.870 -0.020 0.000 1.013 33 L CA -0.752 54.080 54.840 -0.015 0.000 0.816 33 L CB 1.976 44.019 42.059 -0.027 0.000 1.287 33 L HN 0.801 nan 8.230 nan 0.000 0.435 34 E N 0.749 120.935 120.200 -0.024 0.000 2.425 34 E HA -0.039 4.310 4.350 -0.002 0.000 0.258 34 E C -0.427 176.151 176.600 -0.037 0.000 1.151 34 E CA -0.667 55.717 56.400 -0.026 0.000 0.958 34 E CB 0.636 30.322 29.700 -0.023 0.000 0.968 34 E HN 0.407 nan 8.360 nan 0.000 0.451 35 E N 1.951 122.130 120.200 -0.036 0.000 2.694 35 E HA -0.025 4.324 4.350 -0.002 0.000 0.250 35 E C -0.519 176.047 176.600 -0.057 0.000 0.963 35 E CA 0.792 57.164 56.400 -0.047 0.000 0.949 35 E CB -0.022 29.654 29.700 -0.040 0.000 0.911 35 E HN 0.532 nan 8.360 nan 0.000 0.500 36 M N 2.282 121.835 119.600 -0.079 0.000 2.471 36 M HA 0.360 4.839 4.480 -0.002 0.000 0.284 36 M C -0.992 175.235 176.300 -0.123 0.000 1.203 36 M CA -0.673 54.572 55.300 -0.093 0.000 0.915 36 M CB 1.705 34.244 32.600 -0.102 0.000 1.734 36 M HN 0.261 nan 8.290 nan 0.000 0.485 37 N N 2.798 121.437 118.700 -0.102 0.000 3.229 37 N HA 0.376 5.115 4.740 -0.002 0.000 0.275 37 N C -1.296 174.144 175.510 -0.116 0.000 1.225 37 N CA -0.317 52.680 53.050 -0.087 0.000 1.119 37 N CB 0.403 38.866 38.487 -0.040 0.000 1.392 37 N HN 0.634 nan 8.380 nan 0.000 0.520 38 L N 2.678 123.745 121.223 -0.259 0.000 2.439 38 L HA 0.327 4.666 4.340 -0.002 0.000 0.269 38 L C -1.558 175.251 176.870 -0.101 0.000 1.179 38 L CA -1.531 53.115 54.840 -0.325 0.000 0.828 38 L CB 0.207 41.795 42.059 -0.785 0.000 1.106 38 L HN 0.311 nan 8.230 nan 0.000 0.467 39 P HA 0.325 nan 4.420 nan 0.000 0.274 39 P C 0.041 177.478 177.300 0.228 0.000 1.237 39 P CA 0.159 63.321 63.100 0.103 0.000 0.793 39 P CB 1.100 32.834 31.700 0.058 0.000 0.977 40 G N -1.290 107.667 108.800 0.262 0.000 2.592 40 G HA2 0.293 4.252 3.960 -0.002 0.000 0.684 40 G HA3 0.293 4.252 3.960 -0.002 0.000 0.684 40 G C -0.434 174.663 174.900 0.329 0.000 1.291 40 G CA -0.282 44.974 45.100 0.261 0.000 0.891 40 G HN 0.669 nan 8.290 nan 0.000 0.544 41 K N -0.239 120.263 120.400 0.171 0.000 2.258 41 K HA 0.699 5.018 4.320 -0.002 0.000 0.264 41 K C 0.465 177.063 176.600 -0.004 0.000 1.007 41 K CA 0.922 57.214 56.287 0.008 0.000 0.941 41 K CB 0.501 32.963 32.500 -0.063 0.000 0.966 41 K HN 1.993 nan 8.250 nan 0.000 0.480 42 W N -0.357 120.779 121.300 -0.273 0.000 3.025 42 W HA 0.605 5.264 4.660 -0.001 0.000 0.343 42 W C -1.076 175.291 176.519 -0.253 0.000 1.246 42 W CA -0.967 56.102 57.345 -0.460 0.000 1.178 42 W CB 0.773 29.621 29.460 -1.020 0.000 1.463 42 W HN 0.768 nan 8.180 nan 0.000 0.578 43 K N 1.149 121.593 120.400 0.072 0.000 2.469 43 K HA 0.592 4.911 4.320 -0.002 0.000 0.254 43 K C -2.939 173.820 176.600 0.265 0.000 0.939 43 K CA -1.792 54.504 56.287 0.014 0.000 0.812 43 K CB 2.845 35.312 32.500 -0.055 0.000 1.301 43 K HN -0.004 nan 8.250 nan 0.000 0.433 44 P HA 0.180 nan 4.420 nan 0.000 0.275 44 P C -1.290 176.088 177.300 0.130 0.000 1.228 44 P CA -0.254 62.999 63.100 0.254 0.000 0.786 44 P CB 1.096 32.936 31.700 0.234 0.000 0.927 45 K N 1.847 122.315 120.400 0.113 0.000 2.556 45 K HA 0.575 4.894 4.320 -0.002 0.000 0.274 45 K C -1.313 175.347 176.600 0.100 0.000 0.966 45 K CA -0.753 55.589 56.287 0.091 0.000 0.865 45 K CB 1.782 34.334 32.500 0.088 0.000 1.444 45 K HN 0.377 nan 8.250 nan 0.000 0.433 46 M N 4.703 124.374 119.600 0.119 0.000 2.321 46 M HA 0.464 4.943 4.480 -0.002 0.000 0.315 46 M C -0.553 175.928 176.300 0.300 0.000 1.052 46 M CA -0.939 54.478 55.300 0.195 0.000 0.936 46 M CB 1.609 34.298 32.600 0.147 0.000 1.639 46 M HN 0.529 nan 8.290 nan 0.000 0.433 47 I N -0.536 120.192 120.570 0.263 0.000 2.530 47 I HA 0.993 5.162 4.170 -0.002 0.000 0.297 47 I C -0.225 175.780 176.117 -0.188 0.000 1.011 47 I CA -0.749 60.616 61.300 0.108 0.000 1.107 47 I CB 2.028 40.042 38.000 0.024 0.000 1.285 47 I HN 0.666 nan 8.210 nan 0.000 0.436 48 G N 2.564 110.989 108.800 -0.625 0.000 2.416 48 G HA2 0.765 4.724 3.960 -0.002 0.000 0.329 48 G HA3 0.765 4.724 3.960 -0.002 0.000 0.329 48 G C -0.575 173.986 174.900 -0.565 0.000 1.173 48 G CA -0.509 43.805 45.100 -1.310 0.000 0.929 48 G HN 1.116 nan 8.290 nan 0.000 0.475 49 G N -0.186 108.349 108.800 -0.442 0.000 2.846 49 G HA2 0.477 4.436 3.960 -0.002 0.000 0.299 49 G HA3 0.477 4.436 3.960 -0.002 0.000 0.299 49 G C -0.686 174.113 174.900 -0.167 0.000 1.242 49 G CA -0.992 43.970 45.100 -0.230 0.000 0.800 49 G HN 0.704 nan 8.290 nan 0.000 0.538 50 I N 1.721 122.231 120.570 -0.101 0.000 2.683 50 I HA 0.281 4.450 4.170 -0.002 0.000 0.286 50 I C 1.569 177.654 176.117 -0.053 0.000 1.175 50 I CA 1.972 63.234 61.300 -0.064 0.000 1.429 50 I CB 0.679 38.652 38.000 -0.045 0.000 1.371 50 I HN 1.168 nan 8.210 nan 0.000 0.569 51 G N 3.653 112.434 108.800 -0.032 0.000 2.176 51 G HA2 -0.055 3.904 3.960 -0.002 0.000 0.253 51 G HA3 -0.055 3.904 3.960 -0.002 0.000 0.253 51 G C 0.567 175.473 174.900 0.010 0.000 0.979 51 G CA -0.063 45.032 45.100 -0.009 0.000 0.641 51 G HN 1.563 nan 8.290 nan 0.000 0.530 52 G N -1.365 107.425 108.800 -0.017 0.000 2.384 52 G HA2 0.331 4.290 3.960 -0.002 0.000 0.200 52 G HA3 0.331 4.290 3.960 -0.002 0.000 0.200 52 G C -0.446 174.422 174.900 -0.055 0.000 1.205 52 G CA -0.102 45.034 45.100 0.060 0.000 1.116 52 G HN 1.130 nan 8.290 nan 0.000 0.547 53 F N 0.982 120.934 119.950 0.004 0.000 2.507 53 F HA 0.810 5.336 4.527 -0.002 0.000 0.327 53 F C 0.975 176.778 175.800 0.005 0.000 1.068 53 F CA -0.386 57.617 58.000 0.005 0.000 0.965 53 F CB 1.801 40.806 39.000 0.007 0.000 1.192 53 F HN 0.647 nan 8.300 nan 0.000 0.476 54 I N -0.774 119.895 120.570 0.165 0.000 2.846 54 I HA 0.568 4.737 4.170 -0.002 0.000 0.307 54 I C -0.950 175.241 176.117 0.123 0.000 1.053 54 I CA -1.133 60.233 61.300 0.110 0.000 1.050 54 I CB 2.054 40.083 38.000 0.048 0.000 1.239 54 I HN 0.429 nan 8.210 nan 0.000 0.439 55 K N 3.767 124.217 120.400 0.084 0.000 2.234 55 K HA 0.627 4.946 4.320 -0.002 0.000 0.282 55 K C -0.765 175.862 176.600 0.045 0.000 1.039 55 K CA -0.571 55.759 56.287 0.071 0.000 0.928 55 K CB 1.374 33.906 32.500 0.054 0.000 1.039 55 K HN 0.674 nan 8.250 nan 0.000 0.470 56 V N 0.841 120.785 119.914 0.050 0.000 3.141 56 V HA 0.633 4.752 4.120 -0.002 0.000 0.312 56 V C -0.996 175.110 176.094 0.020 0.000 1.157 56 V CA -1.231 61.086 62.300 0.027 0.000 1.041 56 V CB 1.859 33.709 31.823 0.045 0.000 1.071 56 V HN 0.757 nan 8.190 nan 0.000 0.441 57 R N 1.608 122.090 120.500 -0.029 0.000 2.343 57 R HA 0.466 4.805 4.340 -0.002 0.000 0.320 57 R C -0.741 175.574 176.300 0.026 0.000 0.956 57 R CA -0.444 55.606 56.100 -0.082 0.000 0.836 57 R CB 1.921 31.899 30.300 -0.537 0.000 1.151 57 R HN 0.900 nan 8.270 nan 0.000 0.450 58 Q N 3.577 123.418 119.800 0.068 0.000 2.322 58 Q HA 0.179 4.518 4.340 -0.002 0.000 0.256 58 Q C -1.366 174.642 176.000 0.014 0.000 0.960 58 Q CA -0.303 55.551 55.803 0.086 0.000 0.934 58 Q CB 0.607 29.396 28.738 0.084 0.000 1.200 58 Q HN 0.488 nan 8.270 nan 0.000 0.435 59 Y N 2.310 122.686 120.300 0.127 0.000 2.360 59 Y HA 0.324 4.874 4.550 -0.001 0.000 0.337 59 Y C -0.086 175.864 175.900 0.082 0.000 1.039 59 Y CA -0.680 57.496 58.100 0.126 0.000 1.109 59 Y CB 1.493 40.008 38.460 0.091 0.000 1.201 59 Y HN 0.586 nan 8.280 nan 0.000 0.458 60 D N 2.143 122.667 120.400 0.206 0.000 2.272 60 D HA 0.168 4.807 4.640 -0.002 0.000 0.247 60 D C -0.392 175.978 176.300 0.117 0.000 0.990 60 D CA -0.303 53.774 54.000 0.129 0.000 0.931 60 D CB 1.311 42.160 40.800 0.083 0.000 1.195 60 D HN 0.459 nan 8.370 nan 0.000 0.477 61 Q N 0.274 120.123 119.800 0.082 0.000 2.451 61 Q HA -0.163 4.176 4.340 -0.002 0.000 0.305 61 Q C -0.645 175.392 176.000 0.062 0.000 1.345 61 Q CA 0.641 56.482 55.803 0.063 0.000 0.854 61 Q CB -1.110 27.661 28.738 0.054 0.000 1.162 61 Q HN 0.403 nan 8.270 nan 0.000 0.440 62 I N 1.868 122.476 120.570 0.063 0.000 2.315 62 I HA 0.265 4.434 4.170 -0.002 0.000 0.291 62 I C -1.821 174.311 176.117 0.025 0.000 1.006 62 I CA -2.368 58.956 61.300 0.040 0.000 1.265 62 I CB 0.926 38.944 38.000 0.030 0.000 1.387 62 I HN -0.097 nan 8.210 nan 0.000 0.475 63 P HA 0.415 nan 4.420 nan 0.000 0.276 63 P C -0.551 176.753 177.300 0.007 0.000 1.235 63 P CA -0.088 63.020 63.100 0.014 0.000 0.772 63 P CB 1.110 32.818 31.700 0.012 0.000 0.871 64 I N 1.600 122.177 120.570 0.012 0.000 2.582 64 I HA 0.315 4.484 4.170 -0.002 0.000 0.292 64 I C 0.199 176.328 176.117 0.020 0.000 1.066 64 I CA -0.890 60.415 61.300 0.009 0.000 1.053 64 I CB 2.767 40.772 38.000 0.007 0.000 1.241 64 I HN 0.285 nan 8.210 nan 0.000 0.421 65 E N 6.349 126.560 120.200 0.019 0.000 2.156 65 E HA 0.568 4.917 4.350 -0.002 0.000 0.279 65 E C -1.353 175.271 176.600 0.041 0.000 0.965 65 E CA -0.507 55.912 56.400 0.032 0.000 0.789 65 E CB 1.334 31.046 29.700 0.019 0.000 1.098 65 E HN 0.440 nan 8.360 nan 0.000 0.397 66 I N 4.901 125.513 120.570 0.071 0.000 2.420 66 I HA 0.182 4.351 4.170 -0.002 0.000 0.282 66 I C -0.341 175.857 176.117 0.134 0.000 1.019 66 I CA -0.796 60.546 61.300 0.071 0.000 1.130 66 I CB 1.196 39.221 38.000 0.042 0.000 1.262 66 I HN 0.749 nan 8.210 nan 0.000 0.454 67 C N 4.894 124.257 119.300 0.106 0.000 4.235 67 C HA -0.160 4.299 4.460 -0.002 0.000 0.301 67 C C 1.656 176.734 174.990 0.145 0.000 1.409 67 C CA 0.541 59.641 59.018 0.137 0.000 2.024 67 C CB -2.588 25.257 27.740 0.174 0.000 1.286 67 C HN 1.313 nan 8.230 nan 0.000 0.746 68 G N -1.161 107.675 108.800 0.060 0.000 2.189 68 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.267 68 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.267 68 G C -0.290 174.539 174.900 -0.119 0.000 0.975 68 G CA 0.856 45.934 45.100 -0.037 0.000 0.644 68 G HN 0.922 nan 8.290 nan 0.000 0.537 69 H N 0.431 119.502 119.070 0.002 0.000 2.473 69 H HA 0.579 5.133 4.556 -0.002 0.000 0.327 69 H C 0.493 175.823 175.328 0.003 0.000 1.105 69 H CA -0.223 55.827 56.048 0.003 0.000 1.280 69 H CB 0.944 30.708 29.762 0.003 0.000 1.450 69 H HN 0.206 nan 8.280 nan 0.000 0.492 70 K N 1.909 122.368 120.400 0.099 0.000 2.276 70 K HA 0.651 4.969 4.320 -0.002 0.000 0.283 70 K C -0.580 176.058 176.600 0.062 0.000 1.044 70 K CA -0.512 55.810 56.287 0.058 0.000 0.944 70 K CB 1.200 33.718 32.500 0.031 0.000 1.012 70 K HN 0.659 nan 8.250 nan 0.000 0.472 71 A N 3.316 126.163 122.820 0.045 0.000 2.515 71 A HA 0.808 5.127 4.320 -0.002 0.000 0.296 71 A C -1.454 176.147 177.584 0.028 0.000 1.094 71 A CA -0.795 51.263 52.037 0.036 0.000 0.718 71 A CB 1.268 20.287 19.000 0.033 0.000 1.307 71 A HN 0.778 nan 8.150 nan 0.000 0.408 72 I N 0.279 120.865 120.570 0.027 0.000 2.649 72 I HA 0.670 4.839 4.170 -0.002 0.000 0.289 72 I C -0.156 175.979 176.117 0.031 0.000 1.222 72 I CA 0.506 61.823 61.300 0.028 0.000 1.046 72 I CB 1.869 39.885 38.000 0.027 0.000 1.272 72 I HN 1.392 nan 8.210 nan 0.000 0.425 73 G N 3.681 112.503 108.800 0.036 0.000 2.335 73 G HA2 0.242 4.201 3.960 -0.002 0.000 0.291 73 G HA3 0.242 4.201 3.960 -0.002 0.000 0.291 73 G C -1.322 173.612 174.900 0.056 0.000 1.261 73 G CA -0.526 44.599 45.100 0.042 0.000 0.871 73 G HN 0.452 nan 8.290 nan 0.000 0.491 74 T N 0.780 115.369 114.554 0.058 0.000 2.851 74 T HA 0.505 4.854 4.350 -0.002 0.000 0.298 74 T C 0.290 175.037 174.700 0.079 0.000 0.977 74 T CA 0.344 62.491 62.100 0.078 0.000 1.126 74 T CB 0.886 69.794 68.868 0.067 0.000 0.916 74 T HN 1.534 nan 8.240 nan 0.000 0.529 75 V N 2.636 122.618 119.914 0.114 0.000 2.588 75 V HA 0.676 4.795 4.120 -0.002 0.000 0.304 75 V C -0.767 175.418 176.094 0.152 0.000 1.042 75 V CA -1.160 61.200 62.300 0.100 0.000 0.877 75 V CB 1.378 33.238 31.823 0.061 0.000 0.996 75 V HN 0.740 nan 8.190 nan 0.000 0.425 76 L N 4.945 126.231 121.223 0.105 0.000 2.282 76 L HA 0.703 5.042 4.340 -0.002 0.000 0.288 76 L C -0.522 176.399 176.870 0.084 0.000 1.033 76 L CA -0.761 54.144 54.840 0.108 0.000 0.807 76 L CB 1.771 43.871 42.059 0.069 0.000 1.209 76 L HN 0.523 nan 8.230 nan 0.000 0.423 77 V N 2.434 122.411 119.914 0.104 0.000 2.417 77 V HA 0.921 5.040 4.120 -0.002 0.000 0.291 77 V C 0.410 176.508 176.094 0.006 0.000 1.024 77 V CA -0.226 62.101 62.300 0.044 0.000 0.861 77 V CB 1.389 33.242 31.823 0.050 0.000 0.985 77 V HN 0.994 nan 8.190 nan 0.000 0.436 78 G N 5.068 113.862 108.800 -0.010 0.000 2.488 78 G HA2 0.505 4.464 3.960 -0.002 0.000 0.301 78 G HA3 0.505 4.464 3.960 -0.002 0.000 0.301 78 G C -3.211 171.680 174.900 -0.015 0.000 1.339 78 G CA -0.651 44.440 45.100 -0.016 0.000 0.803 78 G HN 0.392 nan 8.290 nan 0.000 0.482 79 P HA 0.217 nan 4.420 nan 0.000 0.225 79 P C -0.021 177.275 177.300 -0.006 0.000 1.813 79 P CA 0.248 63.343 63.100 -0.009 0.000 1.013 79 P CB 0.195 31.892 31.700 -0.005 0.000 1.961 80 T N 2.081 116.630 114.554 -0.009 0.000 2.875 80 T HA 0.369 4.717 4.350 -0.002 0.000 0.284 80 T C -1.328 173.365 174.700 -0.011 0.000 0.995 80 T CA -2.293 59.800 62.100 -0.011 0.000 1.060 80 T CB 0.960 69.821 68.868 -0.012 0.000 0.967 80 T HN 0.036 nan 8.240 nan 0.000 0.476 81 P HA 0.086 nan 4.420 nan 0.000 0.229 81 P C 0.182 177.475 177.300 -0.010 0.000 1.160 81 P CA 0.518 63.612 63.100 -0.010 0.000 0.777 81 P CB -0.106 31.588 31.700 -0.009 0.000 0.814 82 V N -3.664 116.243 119.914 -0.012 0.000 2.925 82 V HA 0.544 4.663 4.120 -0.002 0.000 0.311 82 V C -0.736 175.351 176.094 -0.012 0.000 1.104 82 V CA -1.376 60.918 62.300 -0.011 0.000 0.954 82 V CB 1.907 33.724 31.823 -0.010 0.000 1.022 82 V HN -0.210 nan 8.190 nan 0.000 0.427 83 N N 2.782 121.475 118.700 -0.011 0.000 2.497 83 N HA 0.551 5.290 4.740 -0.002 0.000 0.271 83 N C -0.842 174.662 175.510 -0.010 0.000 1.142 83 N CA 0.099 53.143 53.050 -0.011 0.000 0.965 83 N CB 1.645 40.125 38.487 -0.012 0.000 1.077 83 N HN 0.744 nan 8.380 nan 0.000 0.462 84 I N 3.349 123.913 120.570 -0.009 0.000 2.411 84 I HA 0.250 4.419 4.170 -0.002 0.000 0.284 84 I C -0.280 175.834 176.117 -0.006 0.000 1.012 84 I CA -0.682 60.613 61.300 -0.009 0.000 1.119 84 I CB 1.523 39.516 38.000 -0.011 0.000 1.261 84 I HN 0.178 nan 8.210 nan 0.000 0.448 85 I N 5.796 126.362 120.570 -0.007 0.000 2.322 85 I HA 0.289 4.458 4.170 -0.002 0.000 0.292 85 I C 1.002 177.115 176.117 -0.007 0.000 1.060 85 I CA 0.177 61.474 61.300 -0.005 0.000 1.309 85 I CB 0.341 38.337 38.000 -0.007 0.000 1.415 85 I HN 0.576 nan 8.210 nan 0.000 0.492 86 G N 5.797 114.595 108.800 -0.002 0.000 2.535 86 G HA2 0.349 4.308 3.960 -0.002 0.000 0.303 86 G HA3 0.349 4.308 3.960 -0.002 0.000 0.303 86 G C 0.923 175.822 174.900 -0.002 0.000 1.237 86 G CA -0.551 44.547 45.100 -0.003 0.000 0.986 86 G HN 0.574 nan 8.290 nan 0.000 0.494 87 R N 0.120 120.618 120.500 -0.002 0.000 2.127 87 R HA -0.146 4.193 4.340 -0.002 0.000 0.238 87 R C 2.450 178.751 176.300 0.002 0.000 1.134 87 R CA 1.454 57.553 56.100 -0.002 0.000 0.975 87 R CB -0.176 30.124 30.300 -0.000 0.000 0.865 87 R HN 0.729 nan 8.270 nan 0.000 0.447 88 N N 1.255 119.959 118.700 0.007 0.000 2.192 88 N HA -0.209 4.530 4.740 -0.002 0.000 0.188 88 N C 1.531 177.047 175.510 0.011 0.000 1.013 88 N CA 1.557 54.614 53.050 0.012 0.000 0.863 88 N CB -0.286 38.212 38.487 0.018 0.000 0.990 88 N HN 0.311 nan 8.380 nan 0.000 0.430 89 L N -0.282 120.946 121.223 0.008 0.000 2.425 89 L HA 0.211 4.550 4.340 -0.002 0.000 0.215 89 L C 2.479 179.346 176.870 -0.004 0.000 1.065 89 L CA -0.001 54.843 54.840 0.006 0.000 0.842 89 L CB -0.184 41.880 42.059 0.009 0.000 1.033 89 L HN -0.009 nan 8.230 nan 0.000 0.474 90 L N 0.387 121.604 121.223 -0.011 0.000 2.042 90 L HA -0.224 4.115 4.340 -0.002 0.000 0.210 90 L C 2.867 179.721 176.870 -0.026 0.000 1.076 90 L CA 2.122 56.948 54.840 -0.024 0.000 0.749 90 L CB -1.018 41.028 42.059 -0.021 0.000 0.893 90 L HN 0.462 nan 8.230 nan 0.000 0.432 91 T N -3.232 111.314 114.554 -0.013 0.000 2.788 91 T HA -0.253 4.096 4.350 -0.002 0.000 0.268 91 T C 1.735 176.431 174.700 -0.007 0.000 1.044 91 T CA 1.209 63.303 62.100 -0.010 0.000 1.139 91 T CB -0.354 68.513 68.868 -0.002 0.000 0.867 91 T HN 0.410 nan 8.240 nan 0.000 0.454 92 Q N 0.942 120.741 119.800 -0.001 0.000 2.224 92 Q HA 0.103 4.442 4.340 -0.002 0.000 0.203 92 Q C 2.331 178.338 176.000 0.012 0.000 0.970 92 Q CA 1.342 57.151 55.803 0.010 0.000 0.865 92 Q CB -0.453 28.295 28.738 0.018 0.000 0.922 92 Q HN 0.873 nan 8.270 nan 0.000 0.445 93 I N -4.392 116.167 120.570 -0.019 0.000 3.883 93 I HA 0.389 4.558 4.170 -0.002 0.000 0.326 93 I C 0.758 176.800 176.117 -0.125 0.000 1.283 93 I CA 0.434 61.694 61.300 -0.067 0.000 1.161 93 I CB 0.239 38.155 38.000 -0.140 0.000 1.012 93 I HN 0.118 nan 8.210 nan 0.000 0.421 94 G N 1.495 110.258 108.800 -0.062 0.000 2.171 94 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.238 94 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.238 94 G C 0.080 174.940 174.900 -0.066 0.000 1.039 94 G CA 0.013 45.084 45.100 -0.049 0.000 0.759 94 G HN 0.561 nan 8.290 nan 0.000 0.501 95 C N 2.245 121.503 119.300 -0.069 0.000 2.415 95 C HA 0.836 5.295 4.460 -0.002 0.000 0.369 95 C C 1.134 176.104 174.990 -0.033 0.000 1.279 95 C CA 0.643 59.624 59.018 -0.061 0.000 1.886 95 C CB -0.468 27.232 27.740 -0.066 0.000 2.468 95 C HN 0.988 nan 8.230 nan 0.000 0.553 96 T N 4.494 119.034 114.554 -0.024 0.000 2.930 96 T HA 0.645 4.994 4.350 -0.002 0.000 0.290 96 T C -0.724 173.978 174.700 0.004 0.000 1.052 96 T CA -0.797 61.298 62.100 -0.010 0.000 1.017 96 T CB 1.093 69.954 68.868 -0.011 0.000 1.137 96 T HN 0.586 nan 8.240 nan 0.000 0.511 97 L N 1.825 123.063 121.223 0.024 0.000 2.307 97 L HA 0.577 4.916 4.340 -0.002 0.000 0.282 97 L C -0.503 176.415 176.870 0.081 0.000 1.051 97 L CA -0.803 54.075 54.840 0.064 0.000 0.804 97 L CB 1.138 43.258 42.059 0.101 0.000 1.197 97 L HN 0.756 nan 8.230 nan 0.000 0.431 98 N N 2.993 121.763 118.700 0.117 0.000 2.310 98 N HA 0.722 5.461 4.740 -0.002 0.000 0.292 98 N C -1.228 174.409 175.510 0.211 0.000 1.049 98 N CA -0.511 52.581 53.050 0.070 0.000 0.849 98 N CB 2.026 40.522 38.487 0.015 0.000 1.532 98 N HN 0.391 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.928 119.950 -0.037 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 99 F CA 0.000 57.976 58.000 -0.040 0.000 1.383 99 F CB 0.000 38.970 39.000 -0.051 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574