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 2tir_1_A DATA FIRST_RESID 1 DATA SEQUENCE SDKIIHLTDD SFDTDVLKAD GAILVDFWAE WCGPCEMIAP ILDEIADEYQ DATA SEQUENCE GKLTVAKLNI DQNPGTAPKY GIRGIPTLLL FKNGEVAATK VGALSKGQLK DATA SEQUENCE EFLDANLA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.585 174.600 -0.025 0.000 1.055 1 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 1 S CB 0.000 63.176 63.200 -0.039 0.000 0.593 2 D N 3.022 123.410 120.400 -0.020 0.000 4.551 2 D HA -0.314 4.329 4.640 0.004 0.000 0.191 2 D C 1.142 177.435 176.300 -0.011 0.000 1.416 2 D CA 2.559 56.550 54.000 -0.015 0.000 0.898 2 D CB -0.342 40.450 40.800 -0.013 0.000 0.859 2 D HN 0.653 nan 8.370 nan 0.000 0.592 3 K N -0.548 119.845 120.400 -0.011 0.000 2.358 3 K HA 0.223 4.546 4.320 0.004 0.000 0.197 3 K C 0.575 177.168 176.600 -0.012 0.000 1.025 3 K CA -0.248 56.034 56.287 -0.009 0.000 1.104 3 K CB 0.449 32.946 32.500 -0.005 0.000 0.855 3 K HN 0.239 nan 8.250 nan 0.000 0.531 4 I N 2.767 123.328 120.570 -0.015 0.000 2.441 4 I HA 0.151 4.324 4.170 0.004 0.000 0.287 4 I C 0.231 176.345 176.117 -0.006 0.000 1.049 4 I CA -0.737 60.550 61.300 -0.021 0.000 1.381 4 I CB 0.854 38.834 38.000 -0.034 0.000 1.409 4 I HN 0.001 nan 8.210 nan 0.000 0.523 5 I N 5.840 126.401 120.570 -0.016 0.000 2.395 5 I HA 0.078 4.250 4.170 0.004 0.000 0.289 5 I C 0.513 176.651 176.117 0.035 0.000 1.023 5 I CA -0.255 61.044 61.300 -0.002 0.000 1.350 5 I CB 0.416 38.387 38.000 -0.049 0.000 1.409 5 I HN 0.559 nan 8.210 nan 0.000 0.507 6 H N 7.920 126.982 119.070 -0.013 0.000 2.690 6 H HA 0.378 4.937 4.556 0.004 0.000 0.289 6 H C -0.993 174.345 175.328 0.016 0.000 1.089 6 H CA -0.608 55.453 56.048 0.021 0.000 1.299 6 H CB 0.635 30.416 29.762 0.032 0.000 1.405 6 H HN 0.497 nan 8.280 nan 0.000 0.463 7 L N 4.477 125.539 121.223 -0.269 0.000 2.418 7 L HA 0.235 4.577 4.340 0.004 0.000 0.265 7 L C 0.944 177.666 176.870 -0.246 0.000 1.143 7 L CA -0.344 54.383 54.840 -0.190 0.000 0.809 7 L CB 1.489 43.484 42.059 -0.107 0.000 1.124 7 L HN 0.690 nan 8.230 nan 0.000 0.456 8 T N -3.832 110.682 114.554 -0.066 0.000 2.907 8 T HA 0.266 4.618 4.350 0.004 0.000 0.290 8 T C 0.374 175.105 174.700 0.051 0.000 1.066 8 T CA -0.853 61.231 62.100 -0.027 0.000 1.012 8 T CB 1.746 70.624 68.868 0.016 0.000 1.184 8 T HN 0.450 nan 8.240 nan 0.000 0.522 9 D N 0.495 120.914 120.400 0.030 0.000 2.144 9 D HA -0.097 4.545 4.640 0.004 0.000 0.199 9 D C 1.339 177.679 176.300 0.068 0.000 0.984 9 D CA 1.162 55.184 54.000 0.037 0.000 0.834 9 D CB -0.103 40.697 40.800 0.001 0.000 0.955 9 D HN 0.561 nan 8.370 nan 0.000 0.465 10 D N 0.163 120.595 120.400 0.053 0.000 2.117 10 D HA -0.109 4.533 4.640 0.004 0.000 0.197 10 D C 2.112 178.451 176.300 0.066 0.000 0.987 10 D CA 1.299 55.331 54.000 0.053 0.000 0.829 10 D CB -0.166 40.657 40.800 0.039 0.000 0.961 10 D HN 0.231 nan 8.370 nan 0.000 0.460 11 S N -0.920 114.821 115.700 0.069 0.000 2.524 11 S HA 0.007 4.479 4.470 0.004 0.000 0.216 11 S C 1.796 176.427 174.600 0.051 0.000 0.987 11 S CA -0.435 57.792 58.200 0.045 0.000 0.909 11 S CB -0.470 62.741 63.200 0.019 0.000 0.781 11 S HN 0.154 nan 8.310 nan 0.000 0.521 12 F N 3.244 123.161 119.950 -0.054 0.000 2.161 12 F HA -0.129 4.400 4.527 0.003 0.000 0.300 12 F C 1.951 177.700 175.800 -0.085 0.000 1.089 12 F CA 1.882 59.831 58.000 -0.085 0.000 1.282 12 F CB -0.472 38.499 39.000 -0.049 0.000 1.010 12 F HN 0.300 nan 8.300 nan 0.000 0.485 13 D N -1.135 119.364 120.400 0.165 0.000 2.097 13 D HA -0.167 4.475 4.640 0.004 0.000 0.195 13 D C 2.119 178.396 176.300 -0.038 0.000 0.989 13 D CA 1.984 56.033 54.000 0.082 0.000 0.827 13 D CB -0.225 40.637 40.800 0.103 0.000 0.966 13 D HN 0.221 nan 8.370 nan 0.000 0.456 14 T N -0.277 114.255 114.554 -0.036 0.000 2.737 14 T HA -0.105 4.247 4.350 0.004 0.000 0.265 14 T C 1.104 175.735 174.700 -0.114 0.000 1.038 14 T CA 1.443 63.509 62.100 -0.056 0.000 1.144 14 T CB -0.305 68.545 68.868 -0.029 0.000 0.866 14 T HN 0.155 nan 8.240 nan 0.000 0.434 15 D N 0.125 120.426 120.400 -0.165 0.000 2.183 15 D HA 0.027 4.669 4.640 0.004 0.000 0.203 15 D C 1.989 178.088 176.300 -0.334 0.000 0.969 15 D CA 0.549 54.419 54.000 -0.217 0.000 0.842 15 D CB 0.017 40.689 40.800 -0.214 0.000 0.957 15 D HN 0.248 nan 8.370 nan 0.000 0.484 16 V N -0.188 119.413 119.914 -0.521 0.000 2.854 16 V HA 0.072 4.194 4.120 0.004 0.000 0.236 16 V C 2.262 178.080 176.094 -0.459 0.000 1.157 16 V CA 0.211 62.096 62.300 -0.692 0.000 1.187 16 V CB 0.044 30.979 31.823 -1.481 0.000 0.949 16 V HN 0.072 nan 8.190 nan 0.000 0.488 17 L N -0.253 120.754 121.223 -0.360 0.000 2.156 17 L HA -0.028 4.314 4.340 0.004 0.000 0.208 17 L C 2.072 178.906 176.870 -0.059 0.000 1.095 17 L CA 1.190 55.954 54.840 -0.127 0.000 0.770 17 L CB -0.312 41.753 42.059 0.010 0.000 0.914 17 L HN 0.244 nan 8.230 nan 0.000 0.439 18 K N 0.231 120.585 120.400 -0.077 0.000 2.374 18 K HA 0.240 4.562 4.320 0.004 0.000 0.196 18 K C 0.535 177.105 176.600 -0.050 0.000 1.023 18 K CA -0.065 56.197 56.287 -0.042 0.000 1.103 18 K CB 0.239 32.721 32.500 -0.031 0.000 0.848 18 K HN 0.124 nan 8.250 nan 0.000 0.528 19 A N 1.948 124.719 122.820 -0.082 0.000 2.445 19 A HA 0.185 4.507 4.320 0.004 0.000 0.242 19 A C -0.523 177.038 177.584 -0.037 0.000 1.075 19 A CA -0.411 51.584 52.037 -0.070 0.000 0.777 19 A CB 0.032 18.970 19.000 -0.104 0.000 1.013 19 A HN 0.342 nan 8.150 nan 0.000 0.493 20 D N 0.364 120.748 120.400 -0.026 0.000 2.177 20 D HA 0.559 5.202 4.640 0.004 0.000 0.247 20 D C 0.377 176.672 176.300 -0.009 0.000 1.063 20 D CA 0.485 54.478 54.000 -0.011 0.000 0.867 20 D CB 0.867 41.663 40.800 -0.008 0.000 1.168 20 D HN 1.498 nan 8.370 nan 0.000 0.445 21 G N 0.148 108.949 108.800 0.001 0.000 2.707 21 G HA2 0.428 4.390 3.960 0.004 0.000 0.686 21 G HA3 0.428 4.390 3.960 0.004 0.000 0.686 21 G C -0.420 174.487 174.900 0.011 0.000 1.315 21 G CA -0.514 44.590 45.100 0.006 0.000 0.832 21 G HN 1.028 nan 8.290 nan 0.000 0.573 22 A N 0.425 123.254 122.820 0.016 0.000 2.401 22 A HA 0.661 4.983 4.320 0.004 0.000 0.259 22 A C 0.426 178.022 177.584 0.021 0.000 1.103 22 A CA -0.055 51.998 52.037 0.026 0.000 0.789 22 A CB 0.165 19.173 19.000 0.014 0.000 1.035 22 A HN 1.206 nan 8.150 nan 0.000 0.491 23 I N 3.486 124.084 120.570 0.046 0.000 2.436 23 I HA 0.260 4.432 4.170 0.004 0.000 0.289 23 I C -0.470 175.697 176.117 0.083 0.000 1.010 23 I CA -0.484 60.827 61.300 0.019 0.000 1.098 23 I CB 1.424 39.388 38.000 -0.060 0.000 1.266 23 I HN 0.520 nan 8.210 nan 0.000 0.434 24 L N 7.497 128.748 121.223 0.045 0.000 2.264 24 L HA 0.521 4.863 4.340 0.004 0.000 0.289 24 L C -0.873 176.031 176.870 0.055 0.000 1.044 24 L CA -0.359 54.527 54.840 0.078 0.000 0.807 24 L CB 1.649 43.726 42.059 0.031 0.000 1.192 24 L HN 0.269 nan 8.230 nan 0.000 0.425 25 V N 4.732 124.716 119.914 0.117 0.000 2.417 25 V HA 0.247 4.369 4.120 0.004 0.000 0.291 25 V C -0.417 175.683 176.094 0.010 0.000 1.024 25 V CA -0.744 61.553 62.300 -0.004 0.000 0.861 25 V CB 1.872 33.694 31.823 -0.002 0.000 0.985 25 V HN 0.726 nan 8.190 nan 0.000 0.436 26 D N 3.971 124.340 120.400 -0.052 0.000 2.373 26 D HA 0.357 4.999 4.640 0.004 0.000 0.227 26 D C -0.843 175.509 176.300 0.086 0.000 1.091 26 D CA -0.212 53.817 54.000 0.047 0.000 0.840 26 D CB 0.593 41.391 40.800 -0.002 0.000 1.060 26 D HN 0.264 nan 8.370 nan 0.000 0.502 27 F N 5.327 125.397 119.950 0.200 0.000 2.390 27 F HA 0.366 4.895 4.527 0.004 0.000 0.361 27 F C 0.173 176.116 175.800 0.239 0.000 1.124 27 F CA -0.606 57.510 58.000 0.193 0.000 1.149 27 F CB 0.470 39.537 39.000 0.112 0.000 1.160 27 F HN 0.324 nan 8.300 nan 0.000 0.501 28 W N 2.512 123.881 121.300 0.114 0.000 3.021 28 W HA 0.929 5.590 4.660 0.002 0.000 0.337 28 W C -1.622 174.919 176.519 0.036 0.000 1.171 28 W CA -1.966 55.414 57.345 0.058 0.000 1.060 28 W CB 1.048 30.514 29.460 0.010 0.000 1.472 28 W HN 0.589 nan 8.180 nan 0.000 0.594 29 A N 0.135 122.865 122.820 -0.150 0.000 2.593 29 A HA 0.543 4.865 4.320 0.004 0.000 0.290 29 A C -0.841 176.550 177.584 -0.322 0.000 1.126 29 A CA -0.881 50.938 52.037 -0.364 0.000 0.695 29 A CB 1.587 20.514 19.000 -0.121 0.000 1.290 29 A HN 0.627 nan 8.150 nan 0.000 0.414 30 E N 0.187 120.100 120.200 -0.477 0.000 2.391 30 E HA 0.147 4.499 4.350 0.004 0.000 0.255 30 E C -0.569 175.794 176.600 -0.395 0.000 1.187 30 E CA -0.041 55.965 56.400 -0.656 0.000 0.941 30 E CB 0.160 28.998 29.700 -1.436 0.000 1.010 30 E HN 0.573 nan 8.360 nan 0.000 0.458 31 W N -0.839 120.501 121.300 0.067 0.000 5.538 31 W HA -0.218 4.443 4.660 0.001 0.000 0.377 31 W C -0.285 176.273 176.519 0.066 0.000 1.406 31 W CA -0.133 57.246 57.345 0.057 0.000 0.940 31 W CB -2.186 27.292 29.460 0.031 0.000 2.536 31 W HN 0.318 nan 8.180 nan 0.000 1.504 32 C N 1.121 120.514 119.300 0.156 0.000 2.294 32 C HA 0.633 5.095 4.460 0.004 0.000 0.319 32 C C 1.997 177.062 174.990 0.125 0.000 1.164 32 C CA 0.377 59.484 59.018 0.149 0.000 1.497 32 C CB -0.057 27.776 27.740 0.155 0.000 2.061 32 C HN 0.511 nan 8.230 nan 0.000 0.438 33 G N 6.026 114.890 108.800 0.107 0.000 2.491 33 G HA2 -0.138 3.824 3.960 0.004 0.000 0.218 33 G HA3 -0.138 3.824 3.960 0.004 0.000 0.218 33 G C -0.708 174.229 174.900 0.062 0.000 1.180 33 G CA 1.289 46.436 45.100 0.078 0.000 0.774 33 G HN 0.626 nan 8.290 nan 0.000 0.562 34 P HA 0.029 nan 4.420 nan 0.000 0.220 34 P C 1.748 179.076 177.300 0.047 0.000 1.148 34 P CA 0.740 63.867 63.100 0.045 0.000 0.803 34 P CB -0.062 31.664 31.700 0.045 0.000 0.782 35 C N -0.509 118.841 119.300 0.083 0.000 2.440 35 C HA -0.063 4.399 4.460 0.004 0.000 0.278 35 C C 2.497 177.496 174.990 0.015 0.000 1.295 35 C CA 0.697 59.773 59.018 0.096 0.000 1.738 35 C CB -1.440 26.449 27.740 0.248 0.000 1.987 35 C HN 0.338 nan 8.230 nan 0.000 0.492 36 E N 0.526 120.742 120.200 0.028 0.000 2.107 36 E HA -0.139 4.214 4.350 0.004 0.000 0.191 36 E C 2.193 178.777 176.600 -0.027 0.000 0.982 36 E CA 1.030 57.421 56.400 -0.014 0.000 0.809 36 E CB -0.201 29.510 29.700 0.018 0.000 0.756 36 E HN 0.664 nan 8.360 nan 0.000 0.459 37 M N 0.709 120.305 119.600 -0.007 0.000 2.080 37 M HA -0.169 4.313 4.480 0.004 0.000 0.260 37 M C 2.549 178.832 176.300 -0.027 0.000 1.068 37 M CA 1.499 56.792 55.300 -0.011 0.000 1.109 37 M CB -0.535 32.064 32.600 -0.001 0.000 1.342 37 M HN 0.208 nan 8.290 nan 0.000 0.405 38 I N -2.586 117.963 120.570 -0.036 0.000 3.684 38 I HA 0.148 4.320 4.170 0.004 0.000 0.304 38 I C 2.189 178.256 176.117 -0.084 0.000 1.278 38 I CA 0.489 61.759 61.300 -0.050 0.000 1.272 38 I CB -0.456 37.518 38.000 -0.043 0.000 1.029 38 I HN 0.046 nan 8.210 nan 0.000 0.458 39 A N 3.189 125.939 122.820 -0.116 0.000 1.877 39 A HA -0.001 4.321 4.320 0.004 0.000 0.216 39 A C 0.510 178.023 177.584 -0.118 0.000 1.186 39 A CA 1.608 53.542 52.037 -0.171 0.000 0.620 39 A CB -1.943 16.921 19.000 -0.227 0.000 0.822 39 A HN 0.468 nan 8.150 nan 0.000 0.443 40 P HA -0.107 nan 4.420 nan 0.000 0.219 40 P C 1.544 178.821 177.300 -0.038 0.000 1.150 40 P CA 0.933 64.001 63.100 -0.054 0.000 0.814 40 P CB -0.189 31.487 31.700 -0.040 0.000 0.787 41 I N -0.433 120.116 120.570 -0.035 0.000 2.208 41 I HA -0.228 3.944 4.170 0.004 0.000 0.245 41 I C 2.571 178.677 176.117 -0.019 0.000 1.097 41 I CA 1.354 62.643 61.300 -0.018 0.000 1.363 41 I CB -0.670 37.320 38.000 -0.017 0.000 1.051 41 I HN -0.130 nan 8.210 nan 0.000 0.413 42 L N 0.119 121.314 121.223 -0.046 0.000 2.217 42 L HA -0.178 4.164 4.340 0.004 0.000 0.211 42 L C 2.009 178.857 176.870 -0.037 0.000 1.107 42 L CA 0.904 55.715 54.840 -0.049 0.000 0.783 42 L CB -0.589 41.419 42.059 -0.085 0.000 0.919 42 L HN 0.249 nan 8.230 nan 0.000 0.442 43 D N 0.076 120.450 120.400 -0.043 0.000 2.144 43 D HA -0.151 4.492 4.640 0.004 0.000 0.200 43 D C 2.029 178.327 176.300 -0.003 0.000 0.978 43 D CA 0.971 54.952 54.000 -0.031 0.000 0.833 43 D CB 0.064 40.841 40.800 -0.039 0.000 0.961 43 D HN 0.417 nan 8.370 nan 0.000 0.470 44 E N 0.471 120.675 120.200 0.007 0.000 2.017 44 E HA -0.131 4.221 4.350 0.004 0.000 0.193 44 E C 2.218 178.862 176.600 0.072 0.000 0.997 44 E CA 0.430 56.848 56.400 0.030 0.000 0.804 44 E CB 0.045 29.763 29.700 0.030 0.000 0.757 44 E HN 0.151 nan 8.360 nan 0.000 0.448 45 I N 1.449 122.076 120.570 0.094 0.000 2.185 45 I HA -0.301 3.871 4.170 0.004 0.000 0.246 45 I C 2.521 178.745 176.117 0.178 0.000 1.088 45 I CA 1.395 62.802 61.300 0.178 0.000 1.347 45 I CB -1.520 36.508 38.000 0.045 0.000 1.041 45 I HN 0.057 nan 8.210 nan 0.000 0.415 46 A N 0.221 123.087 122.820 0.076 0.000 1.940 46 A HA -0.228 4.094 4.320 0.004 0.000 0.219 46 A C 2.068 179.695 177.584 0.072 0.000 1.176 46 A CA 2.040 54.112 52.037 0.058 0.000 0.631 46 A CB -0.519 18.491 19.000 0.016 0.000 0.814 46 A HN 0.400 nan 8.150 nan 0.000 0.446 47 D N -0.559 119.876 120.400 0.059 0.000 2.120 47 D HA -0.078 4.564 4.640 0.004 0.000 0.202 47 D C 1.949 178.269 176.300 0.032 0.000 0.972 47 D CA 1.316 55.338 54.000 0.036 0.000 0.837 47 D CB -0.370 40.440 40.800 0.017 0.000 0.989 47 D HN 0.640 nan 8.370 nan 0.000 0.469 48 E N -0.375 119.852 120.200 0.045 0.000 2.204 48 E HA -0.165 4.187 4.350 0.004 0.000 0.195 48 E C 0.940 177.435 176.600 -0.175 0.000 0.990 48 E CA 0.739 57.103 56.400 -0.061 0.000 0.821 48 E CB -0.047 29.603 29.700 -0.083 0.000 0.750 48 E HN 0.405 nan 8.360 nan 0.000 0.477 49 Y N 0.750 121.048 120.300 -0.004 0.000 2.571 49 Y HA 0.147 4.699 4.550 0.003 0.000 0.275 49 Y C 0.576 176.472 175.900 -0.006 0.000 1.179 49 Y CA -0.378 57.720 58.100 -0.003 0.000 1.242 49 Y CB 0.319 38.780 38.460 0.001 0.000 1.126 49 Y HN -0.066 nan 8.280 nan 0.000 0.524 50 Q N 0.167 120.021 119.800 0.090 0.000 2.315 50 Q HA 0.262 4.604 4.340 0.004 0.000 0.289 50 Q C 1.275 177.295 176.000 0.033 0.000 1.044 50 Q CA 1.532 57.366 55.803 0.051 0.000 0.920 50 Q CB 0.317 29.069 28.738 0.023 0.000 1.214 50 Q HN 0.705 nan 8.270 nan 0.000 0.392 51 G N 3.355 112.174 108.800 0.031 0.000 2.284 51 G HA2 -0.306 3.656 3.960 0.004 0.000 0.230 51 G HA3 -0.306 3.656 3.960 0.004 0.000 0.230 51 G C 0.707 175.627 174.900 0.033 0.000 1.021 51 G CA 0.482 45.595 45.100 0.021 0.000 0.619 51 G HN 0.646 nan 8.290 nan 0.000 0.510 52 K N -1.042 119.395 120.400 0.063 0.000 2.365 52 K HA 0.603 4.925 4.320 0.004 0.000 0.195 52 K C 0.172 176.820 176.600 0.079 0.000 1.079 52 K CA 0.529 56.865 56.287 0.082 0.000 0.979 52 K CB 0.962 33.545 32.500 0.138 0.000 0.929 52 K HN 0.389 nan 8.250 nan 0.000 0.523 53 L N 0.348 121.622 121.223 0.085 0.000 2.505 53 L HA 0.341 4.683 4.340 0.004 0.000 0.259 53 L C -1.684 175.205 176.870 0.032 0.000 0.952 53 L CA -0.185 54.683 54.840 0.048 0.000 0.840 53 L CB 2.516 44.593 42.059 0.030 0.000 1.358 53 L HN -0.158 nan 8.230 nan 0.000 0.409 54 T N 3.015 117.571 114.554 0.004 0.000 2.855 54 T HA 0.734 5.086 4.350 0.004 0.000 0.281 54 T C -0.845 173.841 174.700 -0.024 0.000 1.007 54 T CA -0.460 61.633 62.100 -0.011 0.000 1.009 54 T CB 1.787 70.639 68.868 -0.028 0.000 0.983 54 T HN 0.383 nan 8.240 nan 0.000 0.455 55 V N 2.000 121.897 119.914 -0.029 0.000 2.581 55 V HA 0.877 4.999 4.120 0.004 0.000 0.303 55 V C -0.136 175.924 176.094 -0.056 0.000 1.041 55 V CA -0.668 61.608 62.300 -0.040 0.000 0.907 55 V CB 1.539 33.341 31.823 -0.036 0.000 0.994 55 V HN 1.130 nan 8.190 nan 0.000 0.442 56 A N 4.716 127.492 122.820 -0.073 0.000 2.515 56 A HA 0.874 5.196 4.320 0.004 0.000 0.298 56 A C -0.970 176.558 177.584 -0.093 0.000 1.059 56 A CA -0.838 51.143 52.037 -0.094 0.000 0.698 56 A CB 1.747 20.655 19.000 -0.154 0.000 1.289 56 A HN 0.748 nan 8.150 nan 0.000 0.404 57 K N 0.693 121.057 120.400 -0.061 0.000 2.378 57 K HA 0.681 5.003 4.320 0.004 0.000 0.252 57 K C -1.756 174.879 176.600 0.059 0.000 0.931 57 K CA -0.456 55.838 56.287 0.012 0.000 0.794 57 K CB 2.671 35.166 32.500 -0.008 0.000 1.181 57 K HN 0.543 nan 8.250 nan 0.000 0.425 58 L N 2.666 123.941 121.223 0.088 0.000 2.404 58 L HA 0.324 4.666 4.340 0.004 0.000 0.272 58 L C -1.045 175.760 176.870 -0.109 0.000 0.980 58 L CA -0.424 54.385 54.840 -0.052 0.000 0.836 58 L CB 1.470 43.425 42.059 -0.172 0.000 1.238 58 L HN 0.651 nan 8.230 nan 0.000 0.408 59 N N 5.131 123.643 118.700 -0.313 0.000 2.402 59 N HA 0.153 4.895 4.740 0.004 0.000 0.252 59 N C 1.431 176.697 175.510 -0.406 0.000 1.118 59 N CA -0.289 52.275 53.050 -0.810 0.000 0.945 59 N CB 0.727 38.744 38.487 -0.783 0.000 1.147 59 N HN 0.822 nan 8.380 nan 0.000 0.495 60 I N 0.649 121.035 120.570 -0.306 0.000 2.676 60 I HA -0.068 4.104 4.170 0.004 0.000 0.259 60 I C 0.480 176.517 176.117 -0.133 0.000 1.194 60 I CA 0.864 62.091 61.300 -0.122 0.000 1.473 60 I CB -0.031 37.953 38.000 -0.027 0.000 1.096 60 I HN 0.360 nan 8.210 nan 0.000 0.443 61 D N 1.308 121.589 120.400 -0.199 0.000 2.312 61 D HA -0.106 4.536 4.640 0.004 0.000 0.211 61 D C 1.961 178.196 176.300 -0.107 0.000 0.964 61 D CA 1.048 54.969 54.000 -0.131 0.000 0.877 61 D CB 0.070 40.772 40.800 -0.163 0.000 0.924 61 D HN 0.635 nan 8.370 nan 0.000 0.515 62 Q N -0.448 119.269 119.800 -0.139 0.000 2.352 62 Q HA 0.149 4.491 4.340 0.004 0.000 0.212 62 Q C -0.040 175.925 176.000 -0.059 0.000 0.888 62 Q CA 0.173 55.927 55.803 -0.082 0.000 0.934 62 Q CB 0.939 29.629 28.738 -0.079 0.000 1.093 62 Q HN 0.041 nan 8.270 nan 0.000 0.523 63 N N 0.764 119.421 118.700 -0.071 0.000 2.727 63 N HA 0.158 4.900 4.740 0.004 0.000 0.252 63 N C -2.479 173.011 175.510 -0.033 0.000 1.283 63 N CA -0.882 52.140 53.050 -0.045 0.000 0.782 63 N CB 1.716 40.172 38.487 -0.053 0.000 1.199 63 N HN 0.007 nan 8.380 nan 0.000 0.520 64 P HA 0.094 nan 4.420 nan 0.000 0.235 64 P C 1.390 178.677 177.300 -0.022 0.000 1.177 64 P CA 0.492 63.579 63.100 -0.022 0.000 0.785 64 P CB 0.456 32.145 31.700 -0.019 0.000 0.885 65 G N -0.004 108.780 108.800 -0.026 0.000 2.494 65 G HA2 -0.131 3.831 3.960 0.004 0.000 0.216 65 G HA3 -0.131 3.831 3.960 0.004 0.000 0.216 65 G C 1.400 176.269 174.900 -0.052 0.000 1.140 65 G CA 1.221 46.299 45.100 -0.036 0.000 0.801 65 G HN 0.360 nan 8.290 nan 0.000 0.536 66 T N -1.216 113.305 114.554 -0.055 0.000 2.976 66 T HA 0.323 4.675 4.350 0.004 0.000 0.257 66 T C 2.607 177.315 174.700 0.013 0.000 1.051 66 T CA 1.272 63.316 62.100 -0.093 0.000 1.141 66 T CB -0.206 68.473 68.868 -0.316 0.000 0.881 66 T HN 0.209 nan 8.240 nan 0.000 0.461 67 A N 3.390 126.234 122.820 0.041 0.000 1.908 67 A HA 0.044 4.366 4.320 0.004 0.000 0.218 67 A C 0.623 178.145 177.584 -0.103 0.000 1.181 67 A CA 1.398 53.381 52.037 -0.091 0.000 0.627 67 A CB -1.627 17.310 19.000 -0.104 0.000 0.818 67 A HN 0.531 nan 8.150 nan 0.000 0.445 68 P HA -0.190 nan 4.420 nan 0.000 0.218 68 P C 0.797 178.010 177.300 -0.145 0.000 1.148 68 P CA 1.422 64.464 63.100 -0.097 0.000 0.822 68 P CB -0.200 31.455 31.700 -0.075 0.000 0.784 69 K N -1.269 119.009 120.400 -0.204 0.000 2.283 69 K HA -0.113 4.210 4.320 0.004 0.000 0.202 69 K C 1.472 177.701 176.600 -0.619 0.000 1.048 69 K CA 1.220 57.280 56.287 -0.377 0.000 0.948 69 K CB -0.396 31.836 32.500 -0.448 0.000 0.742 69 K HN 0.290 nan 8.250 nan 0.000 0.458 70 Y N -0.064 120.174 120.300 -0.102 0.000 2.458 70 Y HA 0.204 4.756 4.550 0.003 0.000 0.256 70 Y C 1.192 177.015 175.900 -0.127 0.000 1.159 70 Y CA 0.018 58.061 58.100 -0.096 0.000 1.261 70 Y CB 0.826 39.211 38.460 -0.125 0.000 1.119 70 Y HN 0.189 nan 8.280 nan 0.000 0.524 71 G N 0.922 109.675 108.800 -0.079 0.000 2.221 71 G HA2 -0.274 3.688 3.960 0.004 0.000 0.265 71 G HA3 -0.274 3.688 3.960 0.004 0.000 0.265 71 G C -0.119 174.736 174.900 -0.075 0.000 1.041 71 G CA -0.183 44.875 45.100 -0.069 0.000 0.807 71 G HN 0.109 nan 8.290 nan 0.000 0.502 72 I N -0.063 120.433 120.570 -0.123 0.000 2.618 72 I HA 0.218 4.390 4.170 0.004 0.000 0.284 72 I C 1.482 177.545 176.117 -0.090 0.000 1.146 72 I CA 0.351 61.557 61.300 -0.157 0.000 1.425 72 I CB 0.604 38.416 38.000 -0.314 0.000 1.383 72 I HN 0.354 nan 8.210 nan 0.000 0.562 73 R N 3.751 124.214 120.500 -0.061 0.000 2.081 73 R HA 0.273 4.615 4.340 0.004 0.000 0.158 73 R C 0.722 177.011 176.300 -0.019 0.000 1.886 73 R CA -0.087 55.992 56.100 -0.035 0.000 1.479 73 R CB -0.698 29.586 30.300 -0.027 0.000 1.254 73 R HN 0.707 nan 8.270 nan 0.000 0.475 74 G N 2.403 111.196 108.800 -0.011 0.000 2.432 74 G HA2 0.304 4.266 3.960 0.004 0.000 0.239 74 G HA3 0.304 4.266 3.960 0.004 0.000 0.239 74 G C -0.282 174.631 174.900 0.021 0.000 1.291 74 G CA -0.115 44.989 45.100 0.006 0.000 0.863 74 G HN 0.049 nan 8.290 nan 0.000 0.560 75 I N 3.470 124.065 120.570 0.043 0.000 2.465 75 I HA 0.343 4.515 4.170 0.004 0.000 0.291 75 I C -1.905 174.262 176.117 0.083 0.000 1.014 75 I CA -2.186 59.160 61.300 0.077 0.000 1.093 75 I CB 1.937 39.986 38.000 0.082 0.000 1.267 75 I HN 0.374 nan 8.210 nan 0.000 0.431 76 P HA 0.384 nan 4.420 nan 0.000 0.278 76 P C -0.704 176.656 177.300 0.101 0.000 1.258 76 P CA -0.199 62.982 63.100 0.136 0.000 0.811 76 P CB 1.460 33.247 31.700 0.145 0.000 1.063 77 T N 1.207 115.855 114.554 0.156 0.000 2.921 77 T HA 0.479 4.831 4.350 0.004 0.000 0.297 77 T C -0.424 174.398 174.700 0.204 0.000 1.013 77 T CA -0.433 61.735 62.100 0.113 0.000 0.990 77 T CB 0.648 69.548 68.868 0.054 0.000 1.023 77 T HN 0.196 nan 8.240 nan 0.000 0.447 78 L N 3.993 125.265 121.223 0.082 0.000 2.313 78 L HA 0.612 4.954 4.340 0.004 0.000 0.283 78 L C -0.729 176.199 176.870 0.097 0.000 1.013 78 L CA -0.824 54.068 54.840 0.087 0.000 0.816 78 L CB 1.244 43.269 42.059 -0.058 0.000 1.236 78 L HN 0.352 nan 8.230 nan 0.000 0.419 79 L N 4.547 125.893 121.223 0.205 0.000 2.333 79 L HA 0.451 4.793 4.340 0.004 0.000 0.280 79 L C -0.684 176.244 176.870 0.098 0.000 1.004 79 L CA -0.776 54.124 54.840 0.101 0.000 0.820 79 L CB 2.296 44.395 42.059 0.067 0.000 1.247 79 L HN 0.404 nan 8.230 nan 0.000 0.416 80 L N 3.715 124.965 121.223 0.045 0.000 2.264 80 L HA 0.489 4.832 4.340 0.004 0.000 0.289 80 L C -0.968 175.849 176.870 -0.089 0.000 1.044 80 L CA 0.380 55.258 54.840 0.064 0.000 0.807 80 L CB 0.505 42.610 42.059 0.078 0.000 1.192 80 L HN 0.190 nan 8.230 nan 0.000 0.425 81 F N 4.582 124.537 119.950 0.008 0.000 2.421 81 F HA 0.584 5.114 4.527 0.004 0.000 0.337 81 F C 0.215 176.007 175.800 -0.014 0.000 1.105 81 F CA -0.375 57.621 58.000 -0.006 0.000 1.049 81 F CB 1.442 40.415 39.000 -0.044 0.000 1.139 81 F HN 0.327 nan 8.300 nan 0.000 0.479 82 K N 2.276 122.771 120.400 0.159 0.000 2.535 82 K HA 0.287 4.609 4.320 0.004 0.000 0.250 82 K C -0.876 175.784 176.600 0.100 0.000 0.948 82 K CA -0.973 55.370 56.287 0.093 0.000 0.796 82 K CB 1.639 34.163 32.500 0.040 0.000 1.216 82 K HN 0.573 nan 8.250 nan 0.000 0.432 83 N N 1.482 120.230 118.700 0.079 0.000 2.735 83 N HA -0.211 4.531 4.740 0.004 0.000 0.248 83 N C 0.568 176.136 175.510 0.096 0.000 1.083 83 N CA 1.561 54.651 53.050 0.066 0.000 0.703 83 N CB -1.388 37.129 38.487 0.049 0.000 1.005 83 N HN 1.115 nan 8.380 nan 0.000 0.550 84 G N -2.298 106.584 108.800 0.137 0.000 2.179 84 G HA2 -0.324 3.638 3.960 0.004 0.000 0.260 84 G HA3 -0.324 3.638 3.960 0.004 0.000 0.260 84 G C -0.259 174.832 174.900 0.318 0.000 0.977 84 G CA 0.672 45.885 45.100 0.188 0.000 0.641 84 G HN 0.468 nan 8.290 nan 0.000 0.533 85 E N -0.521 119.845 120.200 0.277 0.000 2.244 85 E HA 0.545 4.897 4.350 0.004 0.000 0.266 85 E C 0.018 176.653 176.600 0.059 0.000 0.914 85 E CA -0.872 55.653 56.400 0.209 0.000 0.794 85 E CB 2.208 31.974 29.700 0.111 0.000 1.210 85 E HN 0.109 nan 8.360 nan 0.000 0.414 86 V N 2.509 122.351 119.914 -0.119 0.000 2.415 86 V HA 0.045 4.167 4.120 0.004 0.000 0.267 86 V C 1.156 177.150 176.094 -0.167 0.000 1.042 86 V CA 0.599 62.664 62.300 -0.392 0.000 1.000 86 V CB 0.417 32.046 31.823 -0.324 0.000 1.015 86 V HN 0.842 nan 8.190 nan 0.000 0.478 87 A N 4.701 127.429 122.820 -0.153 0.000 1.903 87 A HA 0.626 4.948 4.320 0.004 0.000 0.213 87 A C 1.086 178.636 177.584 -0.055 0.000 1.185 87 A CA 1.111 53.103 52.037 -0.076 0.000 0.628 87 A CB 0.108 19.071 19.000 -0.061 0.000 0.830 87 A HN 1.165 nan 8.150 nan 0.000 0.446 88 A N -2.354 120.449 122.820 -0.030 0.000 2.612 88 A HA 0.635 4.957 4.320 0.004 0.000 0.293 88 A C -0.735 176.964 177.584 0.191 0.000 1.075 88 A CA -0.232 51.861 52.037 0.093 0.000 0.680 88 A CB 0.781 19.819 19.000 0.062 0.000 1.279 88 A HN 0.142 nan 8.150 nan 0.000 0.411 89 T N 1.103 115.784 114.554 0.210 0.000 2.886 89 T HA 0.661 5.014 4.350 0.004 0.000 0.292 89 T C -0.865 173.806 174.700 -0.048 0.000 1.012 89 T CA -0.436 61.706 62.100 0.069 0.000 0.982 89 T CB 1.572 70.447 68.868 0.012 0.000 1.018 89 T HN 0.663 nan 8.240 nan 0.000 0.451 90 K N 2.266 122.514 120.400 -0.253 0.000 2.471 90 K HA 0.693 5.015 4.320 0.004 0.000 0.252 90 K C -1.211 175.272 176.600 -0.196 0.000 0.938 90 K CA -0.862 55.199 56.287 -0.378 0.000 0.796 90 K CB 1.516 33.455 32.500 -0.935 0.000 1.161 90 K HN 0.493 nan 8.250 nan 0.000 0.425 91 V N 1.826 121.669 119.914 -0.119 0.000 2.680 91 V HA 1.018 5.140 4.120 0.004 0.000 0.309 91 V C -0.092 175.969 176.094 -0.056 0.000 1.052 91 V CA 0.572 62.834 62.300 -0.064 0.000 0.908 91 V CB 0.801 32.603 31.823 -0.034 0.000 1.001 91 V HN 1.122 nan 8.190 nan 0.000 0.431 92 G N 2.971 111.753 108.800 -0.030 0.000 2.555 92 G HA2 0.474 4.436 3.960 0.004 0.000 0.686 92 G HA3 0.474 4.436 3.960 0.004 0.000 0.686 92 G C -0.178 174.706 174.900 -0.026 0.000 1.275 92 G CA -0.156 44.933 45.100 -0.019 0.000 0.871 92 G HN 2.279 nan 8.290 nan 0.000 0.603 93 A N 0.002 122.816 122.820 -0.011 0.000 2.340 93 A HA 0.927 5.250 4.320 0.004 0.000 0.268 93 A C 0.576 178.146 177.584 -0.024 0.000 1.100 93 A CA 0.567 52.597 52.037 -0.013 0.000 0.803 93 A CB 0.410 19.410 19.000 0.001 0.000 1.043 93 A HN 2.277 nan 8.150 nan 0.000 0.488 94 L N -0.295 120.910 121.223 -0.029 0.000 2.568 94 L HA 0.789 5.132 4.340 0.004 0.000 0.257 94 L C -0.137 176.725 176.870 -0.014 0.000 1.024 94 L CA -0.804 54.021 54.840 -0.026 0.000 0.854 94 L CB 1.636 43.666 42.059 -0.048 0.000 1.460 94 L HN 0.726 nan 8.230 nan 0.000 0.409 95 S N -0.184 115.515 115.700 -0.003 0.000 2.624 95 S HA 0.220 4.692 4.470 0.004 0.000 0.263 95 S C 0.754 175.362 174.600 0.013 0.000 1.287 95 S CA -0.326 57.878 58.200 0.006 0.000 0.990 95 S CB 1.380 64.586 63.200 0.011 0.000 0.950 95 S HN 0.886 nan 8.310 nan 0.000 0.561 96 K N 0.650 121.061 120.400 0.019 0.000 2.103 96 K HA -0.102 4.220 4.320 0.004 0.000 0.207 96 K C 2.092 178.722 176.600 0.049 0.000 1.048 96 K CA 1.389 57.696 56.287 0.033 0.000 0.930 96 K CB -1.108 31.411 32.500 0.032 0.000 0.716 96 K HN 0.832 nan 8.250 nan 0.000 0.444 97 G N 0.583 109.408 108.800 0.042 0.000 2.402 97 G HA2 -0.258 3.704 3.960 0.004 0.000 0.216 97 G HA3 -0.258 3.704 3.960 0.004 0.000 0.216 97 G C 1.302 176.237 174.900 0.059 0.000 1.162 97 G CA 0.442 45.571 45.100 0.049 0.000 0.777 97 G HN 0.375 nan 8.290 nan 0.000 0.539 98 Q N -0.755 119.074 119.800 0.048 0.000 2.119 98 Q HA -0.002 4.340 4.340 0.004 0.000 0.201 98 Q C 2.446 178.499 176.000 0.088 0.000 0.972 98 Q CA 0.864 56.701 55.803 0.057 0.000 0.847 98 Q CB -0.194 28.561 28.738 0.029 0.000 0.903 98 Q HN 0.407 nan 8.270 nan 0.000 0.433 99 L N 1.125 122.389 121.223 0.068 0.000 2.044 99 L HA -0.142 4.200 4.340 0.004 0.000 0.205 99 L C 1.841 178.787 176.870 0.127 0.000 1.075 99 L CA 1.809 56.703 54.840 0.091 0.000 0.747 99 L CB -0.287 41.792 42.059 0.033 0.000 0.903 99 L HN -0.019 nan 8.230 nan 0.000 0.435 100 K N -0.338 120.129 120.400 0.111 0.000 2.032 100 K HA -0.219 4.103 4.320 0.004 0.000 0.209 100 K C 1.987 178.664 176.600 0.128 0.000 1.048 100 K CA 2.004 58.381 56.287 0.150 0.000 0.927 100 K CB -0.228 32.376 32.500 0.173 0.000 0.712 100 K HN 0.489 nan 8.250 nan 0.000 0.441 101 E N 0.035 120.301 120.200 0.110 0.000 2.085 101 E HA -0.210 4.142 4.350 0.004 0.000 0.194 101 E C 1.891 178.542 176.600 0.085 0.000 0.994 101 E CA 1.162 57.614 56.400 0.088 0.000 0.801 101 E CB -0.221 29.528 29.700 0.082 0.000 0.743 101 E HN 0.235 nan 8.360 nan 0.000 0.453 102 F N 1.584 121.531 119.950 -0.004 0.000 2.095 102 F HA -0.210 4.319 4.527 0.004 0.000 0.298 102 F C 1.919 177.699 175.800 -0.034 0.000 1.104 102 F CA 1.391 59.379 58.000 -0.019 0.000 1.232 102 F CB -0.141 38.843 39.000 -0.027 0.000 0.987 102 F HN -0.087 nan 8.300 nan 0.000 0.475 103 L N -0.269 120.887 121.223 -0.112 0.000 2.056 103 L HA -0.178 4.164 4.340 0.004 0.000 0.207 103 L C 2.165 178.945 176.870 -0.150 0.000 1.078 103 L CA 1.306 56.006 54.840 -0.232 0.000 0.749 103 L CB -0.899 40.988 42.059 -0.287 0.000 0.901 103 L HN 0.070 nan 8.230 nan 0.000 0.433 104 D N 0.489 120.876 120.400 -0.023 0.000 2.144 104 D HA -0.132 4.510 4.640 0.004 0.000 0.200 104 D C 2.237 178.512 176.300 -0.042 0.000 0.978 104 D CA 1.468 55.484 54.000 0.026 0.000 0.833 104 D CB 0.043 40.882 40.800 0.065 0.000 0.961 104 D HN 0.290 nan 8.370 nan 0.000 0.470 105 A N 0.766 123.531 122.820 -0.091 0.000 1.969 105 A HA -0.134 4.188 4.320 0.004 0.000 0.218 105 A C 1.882 179.366 177.584 -0.166 0.000 1.169 105 A CA 1.195 53.164 52.037 -0.113 0.000 0.635 105 A CB -0.123 18.808 19.000 -0.117 0.000 0.810 105 A HN 0.126 nan 8.150 nan 0.000 0.445 106 N N -0.968 117.570 118.700 -0.270 0.000 2.220 106 N HA 0.201 4.943 4.740 0.004 0.000 0.195 106 N C 1.122 176.523 175.510 -0.181 0.000 1.123 106 N CA 0.121 53.004 53.050 -0.279 0.000 0.874 106 N CB 0.379 38.565 38.487 -0.502 0.000 0.995 106 N HN 0.404 nan 8.380 nan 0.000 0.498 107 L N 0.681 121.823 121.223 -0.135 0.000 2.492 107 L HA 0.201 4.543 4.340 0.004 0.000 0.223 107 L C 1.251 178.098 176.870 -0.038 0.000 1.132 107 L CA -0.148 54.653 54.840 -0.066 0.000 0.850 107 L CB -0.166 41.882 42.059 -0.018 0.000 0.966 107 L HN -0.002 nan 8.230 nan 0.000 0.454 108 A N 0.000 122.792 122.820 -0.046 0.000 2.254 108 A HA 0.000 4.322 4.320 0.004 0.000 0.244 108 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 108 A CB 0.000 18.980 19.000 -0.034 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486