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 1a75_1_B DATA FIRST_RESID 1 DATA SEQUENCE AFAGILADAD cAAAVKACEA ADSFSYKAFF AKcGLSGKSA DDIKKAFVFI DATA SEQUENCE DQDKSGFIEE DELKLFLQVF KAGARALTDA ETKAFLKAGD SDGDGAIGVE DATA SEQUENCE EWVALVKA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.561 177.584 -0.038 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.026 19.000 0.043 0.000 0.831 2 F N 1.242 121.155 119.950 -0.062 0.000 2.769 2 F HA 0.405 4.932 4.527 0.001 0.000 0.304 2 F C 1.716 177.461 175.800 -0.091 0.000 1.158 2 F CA 0.177 58.126 58.000 -0.084 0.000 1.398 2 F CB -0.423 38.516 39.000 -0.101 0.000 1.094 2 F HN 0.699 nan 8.300 nan 0.000 0.553 3 A N 0.542 123.422 122.820 0.100 0.000 2.522 3 A HA 0.402 4.723 4.320 0.001 0.000 0.256 3 A C 1.654 179.243 177.584 0.008 0.000 1.086 3 A CA 0.457 52.519 52.037 0.041 0.000 0.763 3 A CB -0.811 18.207 19.000 0.030 0.000 1.024 3 A HN 0.855 nan 8.150 nan 0.000 0.502 4 G N 2.340 111.135 108.800 -0.009 0.000 2.337 4 G HA2 -0.352 3.608 3.960 0.001 0.000 0.290 4 G HA3 -0.352 3.608 3.960 0.001 0.000 0.290 4 G C 0.694 175.567 174.900 -0.047 0.000 1.003 4 G CA 1.013 46.099 45.100 -0.023 0.000 0.825 4 G HN 1.508 nan 8.290 nan 0.000 0.509 5 I N -2.758 117.776 120.570 -0.061 0.000 2.264 5 I HA -0.039 4.132 4.170 0.001 0.000 0.248 5 I C 2.075 178.140 176.117 -0.086 0.000 1.111 5 I CA 1.468 62.728 61.300 -0.065 0.000 1.382 5 I CB -0.310 37.656 38.000 -0.056 0.000 1.060 5 I HN 0.212 nan 8.210 nan 0.000 0.418 6 L N 1.328 122.445 121.223 -0.177 0.000 2.791 6 L HA 0.496 4.837 4.340 0.001 0.000 0.239 6 L C 1.009 177.838 176.870 -0.069 0.000 1.203 6 L CA -0.677 54.053 54.840 -0.184 0.000 1.002 6 L CB -0.354 41.436 42.059 -0.448 0.000 1.295 6 L HN 0.196 nan 8.230 nan 0.000 0.504 7 A N 1.178 123.989 122.820 -0.015 0.000 2.445 7 A HA 0.413 4.733 4.320 0.001 0.000 0.242 7 A C -0.164 177.471 177.584 0.084 0.000 1.075 7 A CA 0.143 52.223 52.037 0.072 0.000 0.777 7 A CB 0.234 19.265 19.000 0.052 0.000 1.013 7 A HN 0.479 nan 8.150 nan 0.000 0.493 8 D N -1.237 119.227 120.400 0.106 0.000 2.779 8 D HA 0.483 5.123 4.640 0.001 0.000 0.331 8 D C 0.494 176.830 176.300 0.061 0.000 1.331 8 D CA 0.064 54.111 54.000 0.078 0.000 0.866 8 D CB 0.585 41.438 40.800 0.088 0.000 1.409 8 D HN 0.556 nan 8.370 nan 0.000 0.486 9 A N 0.158 123.003 122.820 0.041 0.000 1.865 9 A HA -0.191 4.129 4.320 0.001 0.000 0.217 9 A C 1.524 179.114 177.584 0.010 0.000 1.191 9 A CA 2.278 54.329 52.037 0.024 0.000 0.623 9 A CB -0.991 18.018 19.000 0.016 0.000 0.826 9 A HN 0.612 nan 8.150 nan 0.000 0.444 10 D N -0.425 119.979 120.400 0.006 0.000 2.084 10 D HA -0.121 4.519 4.640 0.001 0.000 0.194 10 D C 2.142 178.397 176.300 -0.075 0.000 0.990 10 D CA 1.679 55.660 54.000 -0.032 0.000 0.826 10 D CB -0.668 40.118 40.800 -0.023 0.000 0.971 10 D HN 0.456 nan 8.370 nan 0.000 0.453 11 c N 1.246 119.835 118.600 -0.019 0.000 2.435 11 c HA 0.055 4.625 4.570 0.001 0.000 0.279 11 c C 2.884 176.969 174.090 -0.009 0.000 1.321 11 c CA 0.460 56.753 56.329 -0.060 0.000 1.752 11 c CB -0.978 41.669 42.510 0.229 0.000 1.959 11 c HN 0.342 nan 8.230 nan 0.000 0.500 12 A N 0.758 123.611 122.820 0.054 0.000 1.933 12 A HA 0.087 4.407 4.320 0.001 0.000 0.218 12 A C 2.361 179.954 177.584 0.015 0.000 1.175 12 A CA 1.937 54.010 52.037 0.060 0.000 0.628 12 A CB -0.771 18.263 19.000 0.057 0.000 0.814 12 A HN 0.562 nan 8.150 nan 0.000 0.444 13 A N -0.305 122.500 122.820 -0.025 0.000 1.969 13 A HA 0.246 4.567 4.320 0.001 0.000 0.218 13 A C 2.408 179.944 177.584 -0.080 0.000 1.169 13 A CA 1.722 53.735 52.037 -0.040 0.000 0.635 13 A CB -0.776 18.197 19.000 -0.045 0.000 0.810 13 A HN 0.976 nan 8.150 nan 0.000 0.445 14 A N -0.641 122.066 122.820 -0.189 0.000 1.969 14 A HA 0.060 4.380 4.320 0.001 0.000 0.218 14 A C 2.172 179.709 177.584 -0.078 0.000 1.169 14 A CA 1.640 53.468 52.037 -0.349 0.000 0.635 14 A CB -0.653 17.764 19.000 -0.972 0.000 0.810 14 A HN 0.329 nan 8.150 nan 0.000 0.445 15 V N -0.296 119.657 119.914 0.065 0.000 2.379 15 V HA -0.180 3.940 4.120 0.001 0.000 0.245 15 V C 2.497 178.678 176.094 0.146 0.000 1.044 15 V CA 2.281 64.728 62.300 0.246 0.000 1.036 15 V CB -0.495 31.467 31.823 0.231 0.000 0.664 15 V HN 0.551 nan 8.190 nan 0.000 0.453 16 K N 0.768 121.216 120.400 0.079 0.000 2.063 16 K HA -0.111 4.210 4.320 0.001 0.000 0.208 16 K C 2.051 178.684 176.600 0.057 0.000 1.048 16 K CA 1.527 57.848 56.287 0.058 0.000 0.928 16 K CB -0.575 31.945 32.500 0.033 0.000 0.713 16 K HN 0.437 nan 8.250 nan 0.000 0.442 17 A N -0.085 122.763 122.820 0.046 0.000 2.125 17 A HA -0.133 4.188 4.320 0.001 0.000 0.219 17 A C 1.586 179.213 177.584 0.072 0.000 1.156 17 A CA 1.414 53.473 52.037 0.037 0.000 0.671 17 A CB -0.783 18.219 19.000 0.002 0.000 0.794 17 A HN 0.587 nan 8.150 nan 0.000 0.459 18 C N -2.600 116.775 119.300 0.126 0.000 2.624 18 C HA 0.582 5.043 4.460 0.001 0.000 0.263 18 C C 1.004 176.073 174.990 0.131 0.000 1.587 18 C CA -0.564 58.549 59.018 0.157 0.000 1.718 18 C CB -1.116 26.796 27.740 0.286 0.000 3.050 18 C HN 0.548 nan 8.230 nan 0.000 0.517 19 E N 1.905 122.159 120.200 0.091 0.000 2.110 19 E HA -0.009 4.341 4.350 0.001 0.000 0.193 19 E C 1.446 178.083 176.600 0.062 0.000 0.988 19 E CA 1.264 57.707 56.400 0.072 0.000 0.804 19 E CB 0.165 29.897 29.700 0.053 0.000 0.745 19 E HN 0.866 nan 8.360 nan 0.000 0.458 20 A N 1.008 123.864 122.820 0.060 0.000 2.354 20 A HA 0.508 4.829 4.320 0.001 0.000 0.269 20 A C -0.034 177.587 177.584 0.063 0.000 1.109 20 A CA -0.035 52.033 52.037 0.051 0.000 0.800 20 A CB 0.587 19.612 19.000 0.042 0.000 1.045 20 A HN 0.205 nan 8.150 nan 0.000 0.489 21 A N 2.423 125.275 122.820 0.053 0.000 2.540 21 A HA 0.429 4.749 4.320 0.001 0.000 0.239 21 A C 0.415 178.039 177.584 0.066 0.000 1.061 21 A CA 0.633 52.705 52.037 0.058 0.000 0.758 21 A CB -0.223 18.803 19.000 0.042 0.000 0.991 21 A HN 1.073 nan 8.150 nan 0.000 0.502 22 D N 0.655 121.108 120.400 0.089 0.000 3.017 22 D HA -0.157 4.483 4.640 0.001 0.000 0.220 22 D C 0.875 177.228 176.300 0.090 0.000 1.141 22 D CA 1.582 55.637 54.000 0.092 0.000 0.848 22 D CB -1.564 39.274 40.800 0.062 0.000 1.102 22 D HN 0.915 nan 8.370 nan 0.000 0.427 23 S N -1.209 114.560 115.700 0.115 0.000 2.559 23 S HA 0.190 4.660 4.470 0.001 0.000 0.226 23 S C 0.323 174.993 174.600 0.116 0.000 1.000 23 S CA -0.631 57.623 58.200 0.090 0.000 0.948 23 S CB 0.316 63.562 63.200 0.077 0.000 0.870 23 S HN 0.229 nan 8.310 nan 0.000 0.497 24 F N 4.271 124.230 119.950 0.016 0.000 2.412 24 F HA 0.617 5.144 4.527 0.000 0.000 0.348 24 F C -0.108 175.670 175.800 -0.036 0.000 1.102 24 F CA -0.348 57.655 58.000 0.004 0.000 1.196 24 F CB 1.206 40.209 39.000 0.006 0.000 1.144 24 F HN 0.202 nan 8.300 nan 0.000 0.541 25 S N 5.140 120.222 115.700 -1.030 0.000 2.619 25 S HA 0.204 4.674 4.470 0.001 0.000 0.280 25 S C 0.103 173.888 174.600 -1.358 0.000 1.150 25 S CA -0.518 57.066 58.200 -1.028 0.000 0.978 25 S CB 0.559 63.466 63.200 -0.488 0.000 1.041 25 S HN 0.863 nan 8.310 nan 0.000 0.485 26 Y N 2.735 122.244 120.300 -1.318 0.000 2.207 26 Y HA 0.026 4.576 4.550 0.000 0.000 0.287 26 Y C 1.802 177.484 175.900 -0.363 0.000 1.156 26 Y CA 1.470 58.979 58.100 -0.984 0.000 1.182 26 Y CB -0.512 37.405 38.460 -0.904 0.000 0.979 26 Y HN 0.608 nan 8.280 nan 0.000 0.521 27 K N 0.707 120.508 120.400 -0.999 0.000 2.025 27 K HA -0.055 4.265 4.320 0.001 0.000 0.207 27 K C 2.529 178.967 176.600 -0.271 0.000 1.049 27 K CA 1.205 57.124 56.287 -0.613 0.000 0.933 27 K CB -0.410 31.672 32.500 -0.696 0.000 0.714 27 K HN 0.464 nan 8.250 nan 0.000 0.438 28 A N 0.677 123.302 122.820 -0.324 0.000 1.969 28 A HA -0.161 4.159 4.320 0.001 0.000 0.218 28 A C 1.946 179.434 177.584 -0.161 0.000 1.169 28 A CA 1.024 52.933 52.037 -0.213 0.000 0.635 28 A CB -0.625 18.244 19.000 -0.217 0.000 0.810 28 A HN 0.346 nan 8.150 nan 0.000 0.445 29 F N -0.302 119.434 119.950 -0.357 0.000 2.046 29 F HA -0.172 4.355 4.527 0.000 0.000 0.297 29 F C 1.894 177.557 175.800 -0.228 0.000 1.123 29 F CA 2.027 59.851 58.000 -0.294 0.000 1.199 29 F CB -0.389 38.413 39.000 -0.329 0.000 0.972 29 F HN 0.220 nan 8.300 nan 0.000 0.474 30 F N 0.536 120.587 119.950 0.168 0.000 2.269 30 F HA -0.074 4.453 4.527 0.001 0.000 0.301 30 F C 2.490 178.258 175.800 -0.054 0.000 1.082 30 F CA 0.935 58.992 58.000 0.095 0.000 1.360 30 F CB -1.466 37.599 39.000 0.108 0.000 1.041 30 F HN 0.084 nan 8.300 nan 0.000 0.512 31 A N -0.451 122.403 122.820 0.057 0.000 1.972 31 A HA -0.214 4.107 4.320 0.001 0.000 0.219 31 A C 2.176 179.727 177.584 -0.054 0.000 1.169 31 A CA 1.938 53.971 52.037 -0.008 0.000 0.635 31 A CB -0.477 18.494 19.000 -0.047 0.000 0.810 31 A HN 0.281 nan 8.150 nan 0.000 0.446 32 K N -0.886 119.433 120.400 -0.134 0.000 2.128 32 K HA -0.008 4.312 4.320 0.001 0.000 0.202 32 K C 1.917 178.408 176.600 -0.182 0.000 1.050 32 K CA 1.176 57.364 56.287 -0.165 0.000 0.966 32 K CB -0.823 31.547 32.500 -0.218 0.000 0.759 32 K HN 0.404 nan 8.250 nan 0.000 0.454 33 c N 0.151 118.573 118.600 -0.295 0.000 2.422 33 c HA 0.141 4.711 4.570 0.001 0.000 0.279 33 c C 1.601 175.682 174.090 -0.015 0.000 1.305 33 c CA 1.366 57.553 56.329 -0.236 0.000 1.757 33 c CB -1.547 40.703 42.510 -0.433 0.000 1.962 33 c HN 0.776 nan 8.230 nan 0.000 0.499 34 G N 0.096 108.914 108.800 0.029 0.000 2.137 34 G HA2 -0.197 3.763 3.960 0.001 0.000 0.237 34 G HA3 -0.197 3.763 3.960 0.001 0.000 0.237 34 G C 0.579 175.555 174.900 0.127 0.000 1.002 34 G CA 0.373 45.514 45.100 0.068 0.000 0.702 34 G HN 0.492 nan 8.290 nan 0.000 0.515 35 L N 1.221 122.573 121.223 0.215 0.000 2.156 35 L HA -0.076 4.264 4.340 0.001 0.000 0.208 35 L C 3.125 180.040 176.870 0.075 0.000 1.095 35 L CA 2.608 57.586 54.840 0.229 0.000 0.770 35 L CB -1.000 41.303 42.059 0.405 0.000 0.914 35 L HN 0.687 nan 8.230 nan 0.000 0.439 36 S N -0.304 115.425 115.700 0.048 0.000 2.370 36 S HA -0.141 4.329 4.470 0.001 0.000 0.226 36 S C 1.714 176.310 174.600 -0.006 0.000 1.033 36 S CA 1.237 59.421 58.200 -0.026 0.000 1.011 36 S CB -0.895 62.303 63.200 -0.002 0.000 0.852 36 S HN 0.420 nan 8.310 nan 0.000 0.457 37 G N 1.599 110.414 108.800 0.025 0.000 3.383 37 G HA2 0.309 4.269 3.960 0.001 0.000 0.251 37 G HA3 0.309 4.269 3.960 0.001 0.000 0.251 37 G C 0.093 175.017 174.900 0.041 0.000 1.203 37 G CA -0.470 44.645 45.100 0.024 0.000 0.852 37 G HN 0.185 nan 8.290 nan 0.000 0.531 38 K N 0.669 121.101 120.400 0.053 0.000 2.106 38 K HA 0.434 4.754 4.320 0.001 0.000 0.246 38 K C 0.705 177.342 176.600 0.061 0.000 0.987 38 K CA -0.682 55.651 56.287 0.077 0.000 0.904 38 K CB 1.408 33.985 32.500 0.127 0.000 1.071 38 K HN 0.167 nan 8.250 nan 0.000 0.453 39 S N -0.202 115.539 115.700 0.070 0.000 2.593 39 S HA 0.220 4.690 4.470 0.001 0.000 0.269 39 S C 1.265 175.905 174.600 0.066 0.000 1.334 39 S CA 0.154 58.388 58.200 0.057 0.000 1.015 39 S CB 1.037 64.269 63.200 0.055 0.000 0.912 39 S HN 0.521 nan 8.310 nan 0.000 0.541 40 A N 1.548 124.397 122.820 0.049 0.000 1.978 40 A HA -0.101 4.219 4.320 0.001 0.000 0.220 40 A C 1.823 179.454 177.584 0.077 0.000 1.170 40 A CA 1.822 53.890 52.037 0.052 0.000 0.636 40 A CB -0.935 18.082 19.000 0.029 0.000 0.810 40 A HN 0.906 nan 8.150 nan 0.000 0.448 41 D N -0.240 120.204 120.400 0.073 0.000 2.103 41 D HA -0.085 4.556 4.640 0.001 0.000 0.199 41 D C 1.284 177.654 176.300 0.117 0.000 0.978 41 D CA 1.228 55.276 54.000 0.081 0.000 0.829 41 D CB -0.428 40.408 40.800 0.060 0.000 0.981 41 D HN 0.315 nan 8.370 nan 0.000 0.464 42 D N 0.223 120.698 120.400 0.123 0.000 2.221 42 D HA -0.068 4.573 4.640 0.001 0.000 0.204 42 D C 2.059 178.505 176.300 0.242 0.000 0.982 42 D CA 0.293 54.390 54.000 0.161 0.000 0.857 42 D CB -0.052 40.836 40.800 0.147 0.000 0.934 42 D HN 0.262 nan 8.370 nan 0.000 0.475 43 I N 0.136 120.854 120.570 0.246 0.000 2.500 43 I HA -0.171 3.999 4.170 0.001 0.000 0.252 43 I C 1.876 178.305 176.117 0.520 0.000 1.142 43 I CA 0.859 62.387 61.300 0.380 0.000 1.451 43 I CB 0.100 38.238 38.000 0.230 0.000 1.093 43 I HN -0.032 nan 8.210 nan 0.000 0.430 44 K N 0.639 121.221 120.400 0.304 0.000 2.167 44 K HA -0.143 4.178 4.320 0.001 0.000 0.203 44 K C 2.031 178.764 176.600 0.221 0.000 1.052 44 K CA 0.713 57.136 56.287 0.227 0.000 0.956 44 K CB -0.049 32.516 32.500 0.109 0.000 0.735 44 K HN 0.101 nan 8.250 nan 0.000 0.451 45 K N 1.607 122.125 120.400 0.196 0.000 2.009 45 K HA -0.178 4.142 4.320 0.001 0.000 0.210 45 K C 2.174 178.879 176.600 0.175 0.000 1.049 45 K CA 1.539 57.921 56.287 0.158 0.000 0.929 45 K CB -0.205 32.377 32.500 0.136 0.000 0.714 45 K HN 0.127 nan 8.250 nan 0.000 0.440 46 A N 0.488 123.477 122.820 0.283 0.000 1.908 46 A HA -0.179 4.141 4.320 0.001 0.000 0.218 46 A C 2.076 179.691 177.584 0.051 0.000 1.181 46 A CA 1.576 53.804 52.037 0.318 0.000 0.627 46 A CB -0.912 18.535 19.000 0.744 0.000 0.818 46 A HN 0.549 nan 8.150 nan 0.000 0.445 47 F N 1.161 120.977 119.950 -0.223 0.000 2.102 47 F HA -0.206 4.322 4.527 0.001 0.000 0.298 47 F C 2.329 177.958 175.800 -0.285 0.000 1.105 47 F CA 2.304 59.954 58.000 -0.583 0.000 1.239 47 F CB -0.193 38.479 39.000 -0.546 0.000 0.991 47 F HN 0.118 nan 8.300 nan 0.000 0.474 48 V N -2.511 117.431 119.914 0.046 0.000 2.626 48 V HA -0.148 3.973 4.120 0.001 0.000 0.252 48 V C 2.697 178.774 176.094 -0.028 0.000 1.067 48 V CA 1.907 64.212 62.300 0.008 0.000 1.081 48 V CB -2.547 29.329 31.823 0.088 0.000 0.686 48 V HN 0.322 nan 8.190 nan 0.000 0.468 49 F N 0.527 120.478 119.950 0.001 0.000 2.206 49 F HA 0.190 4.717 4.527 0.001 0.000 0.298 49 F C 2.196 177.930 175.800 -0.110 0.000 1.090 49 F CA 1.920 59.992 58.000 0.120 0.000 1.323 49 F CB -0.761 38.312 39.000 0.121 0.000 1.028 49 F HN 0.229 nan 8.300 nan 0.000 0.492 50 I N -0.045 120.357 120.570 -0.281 0.000 2.500 50 I HA -0.084 4.086 4.170 0.001 0.000 0.252 50 I C 0.929 176.744 176.117 -0.503 0.000 1.142 50 I CA 0.939 61.995 61.300 -0.407 0.000 1.451 50 I CB -0.310 37.477 38.000 -0.354 0.000 1.093 50 I HN 0.265 nan 8.210 nan 0.000 0.430 51 D N 1.399 121.460 120.400 -0.564 0.000 2.662 51 D HA -0.059 4.582 4.640 0.001 0.000 0.228 51 D C 1.300 177.432 176.300 -0.282 0.000 1.093 51 D CA 0.317 54.026 54.000 -0.484 0.000 1.075 51 D CB 0.155 40.584 40.800 -0.617 0.000 1.122 51 D HN 0.268 nan 8.370 nan 0.000 0.475 52 Q N 0.405 120.003 119.800 -0.336 0.000 2.297 52 Q HA -0.138 4.202 4.340 0.001 0.000 0.208 52 Q C 0.935 176.906 176.000 -0.048 0.000 0.981 52 Q CA 1.426 57.084 55.803 -0.243 0.000 0.876 52 Q CB 0.211 28.668 28.738 -0.468 0.000 0.921 52 Q HN 0.485 nan 8.270 nan 0.000 0.446 53 D N -1.520 118.832 120.400 -0.080 0.000 2.402 53 D HA 0.009 4.649 4.640 0.001 0.000 0.216 53 D C -0.227 176.065 176.300 -0.013 0.000 1.128 53 D CA -0.126 53.857 54.000 -0.028 0.000 0.833 53 D CB 0.421 41.198 40.800 -0.037 0.000 0.971 53 D HN -0.209 nan 8.370 nan 0.000 0.503 54 K N 0.257 120.644 120.400 -0.022 0.000 3.069 54 K HA -0.158 4.163 4.320 0.001 0.000 0.267 54 K C 0.981 177.595 176.600 0.023 0.000 1.082 54 K CA 0.990 57.278 56.287 0.002 0.000 0.782 54 K CB -2.880 29.630 32.500 0.017 0.000 1.230 54 K HN 0.466 nan 8.250 nan 0.000 0.488 55 S N -1.959 113.758 115.700 0.027 0.000 2.558 55 S HA 0.274 4.744 4.470 0.001 0.000 0.217 55 S C 1.529 176.235 174.600 0.176 0.000 0.975 55 S CA 0.880 59.135 58.200 0.092 0.000 0.912 55 S CB 0.613 63.867 63.200 0.089 0.000 0.776 55 S HN 0.973 nan 8.310 nan 0.000 0.526 56 G N 0.135 108.995 108.800 0.101 0.000 2.225 56 G HA2 -0.229 3.731 3.960 0.001 0.000 0.254 56 G HA3 -0.229 3.731 3.960 0.001 0.000 0.254 56 G C -0.104 174.768 174.900 -0.046 0.000 0.988 56 G CA 0.229 45.357 45.100 0.047 0.000 0.625 56 G HN 0.517 nan 8.290 nan 0.000 0.527 57 F N 0.033 120.038 119.950 0.092 0.000 2.577 57 F HA 0.720 5.247 4.527 0.000 0.000 0.318 57 F C 0.476 176.190 175.800 -0.143 0.000 1.065 57 F CA -1.165 56.888 58.000 0.088 0.000 0.929 57 F CB 1.595 40.623 39.000 0.046 0.000 1.237 57 F HN -0.063 nan 8.300 nan 0.000 0.468 58 I N 2.264 122.840 120.570 0.011 0.000 2.304 58 I HA 0.248 4.418 4.170 0.001 0.000 0.291 58 I C -0.474 175.597 176.117 -0.077 0.000 1.018 58 I CA -0.348 60.836 61.300 -0.193 0.000 1.260 58 I CB 1.036 38.842 38.000 -0.323 0.000 1.390 58 I HN 0.564 nan 8.210 nan 0.000 0.475 59 E N 4.284 124.419 120.200 -0.108 0.000 2.250 59 E HA 0.170 4.521 4.350 0.001 0.000 0.265 59 E C 0.773 177.294 176.600 -0.131 0.000 1.033 59 E CA -0.519 55.825 56.400 -0.093 0.000 0.888 59 E CB 0.810 30.463 29.700 -0.078 0.000 1.151 59 E HN 0.482 nan 8.360 nan 0.000 0.412 60 E N 1.259 121.392 120.200 -0.111 0.000 2.097 60 E HA -0.283 4.067 4.350 0.001 0.000 0.196 60 E C 1.215 177.747 176.600 -0.113 0.000 1.000 60 E CA 1.547 57.878 56.400 -0.115 0.000 0.804 60 E CB -0.153 29.503 29.700 -0.074 0.000 0.740 60 E HN 0.614 nan 8.360 nan 0.000 0.454 61 D N 1.408 121.749 120.400 -0.098 0.000 2.178 61 D HA -0.209 4.431 4.640 0.001 0.000 0.201 61 D C 1.482 177.713 176.300 -0.115 0.000 0.980 61 D CA 1.104 55.050 54.000 -0.090 0.000 0.842 61 D CB -0.238 40.515 40.800 -0.078 0.000 0.948 61 D HN 0.351 nan 8.370 nan 0.000 0.472 62 E N 0.424 120.535 120.200 -0.149 0.000 2.158 62 E HA 0.033 4.383 4.350 0.001 0.000 0.191 62 E C 2.517 179.024 176.600 -0.156 0.000 0.982 62 E CA 0.056 56.345 56.400 -0.185 0.000 0.823 62 E CB 0.010 29.565 29.700 -0.242 0.000 0.766 62 E HN 0.248 nan 8.360 nan 0.000 0.468 63 L N 1.319 122.427 121.223 -0.193 0.000 2.042 63 L HA -0.219 4.121 4.340 0.001 0.000 0.210 63 L C 2.617 179.430 176.870 -0.096 0.000 1.076 63 L CA 1.255 55.944 54.840 -0.252 0.000 0.749 63 L CB -0.275 41.516 42.059 -0.446 0.000 0.893 63 L HN 0.074 nan 8.230 nan 0.000 0.432 64 K N 0.206 120.554 120.400 -0.086 0.000 2.147 64 K HA -0.147 4.173 4.320 0.001 0.000 0.205 64 K C 1.652 178.234 176.600 -0.030 0.000 1.049 64 K CA 0.979 57.237 56.287 -0.048 0.000 0.936 64 K CB 0.077 32.549 32.500 -0.047 0.000 0.722 64 K HN 0.323 nan 8.250 nan 0.000 0.446 65 L N 0.916 122.118 121.223 -0.034 0.000 2.629 65 L HA 0.012 4.352 4.340 0.001 0.000 0.230 65 L C 1.500 178.377 176.870 0.011 0.000 1.151 65 L CA -0.170 54.649 54.840 -0.034 0.000 0.924 65 L CB -0.335 41.672 42.059 -0.086 0.000 1.137 65 L HN 0.142 nan 8.230 nan 0.000 0.457 66 F N 1.685 121.578 119.950 -0.095 0.000 2.091 66 F HA -0.277 4.250 4.527 0.000 0.000 0.299 66 F C 2.053 177.888 175.800 0.060 0.000 1.103 66 F CA 1.818 59.812 58.000 -0.009 0.000 1.228 66 F CB -0.115 38.882 39.000 -0.004 0.000 0.984 66 F HN 0.009 nan 8.300 nan 0.000 0.477 67 L N -0.011 121.152 121.223 -0.099 0.000 2.131 67 L HA -0.237 4.104 4.340 0.001 0.000 0.210 67 L C 2.370 179.241 176.870 0.002 0.000 1.092 67 L CA 1.333 56.107 54.840 -0.110 0.000 0.759 67 L CB -0.887 41.141 42.059 -0.052 0.000 0.903 67 L HN 0.276 nan 8.230 nan 0.000 0.435 68 Q N -0.645 119.144 119.800 -0.018 0.000 2.364 68 Q HA -0.102 4.238 4.340 0.001 0.000 0.207 68 Q C 2.283 178.263 176.000 -0.033 0.000 0.970 68 Q CA 0.863 56.663 55.803 -0.006 0.000 0.888 68 Q CB -0.131 28.600 28.738 -0.012 0.000 0.951 68 Q HN 0.401 nan 8.270 nan 0.000 0.469 69 V N -0.060 119.796 119.914 -0.098 0.000 2.453 69 V HA -0.175 3.945 4.120 0.001 0.000 0.247 69 V C 1.355 177.189 176.094 -0.434 0.000 1.048 69 V CA 1.615 63.752 62.300 -0.272 0.000 1.049 69 V CB -0.320 31.252 31.823 -0.418 0.000 0.672 69 V HN 0.273 nan 8.190 nan 0.000 0.457 70 F N -0.466 119.436 119.950 -0.079 0.000 2.714 70 F HA 0.345 4.872 4.527 0.000 0.000 0.294 70 F C 1.052 176.872 175.800 0.033 0.000 1.120 70 F CA 0.308 58.316 58.000 0.013 0.000 1.398 70 F CB 0.465 39.522 39.000 0.094 0.000 1.120 70 F HN -0.060 nan 8.300 nan 0.000 0.589 71 K N 0.015 120.502 120.400 0.144 0.000 2.588 71 K HA 0.508 4.828 4.320 0.001 0.000 0.250 71 K C 0.526 177.158 176.600 0.053 0.000 0.972 71 K CA -0.063 56.281 56.287 0.095 0.000 0.821 71 K CB 1.816 34.384 32.500 0.113 0.000 1.249 71 K HN -0.044 nan 8.250 nan 0.000 0.442 72 A N 3.046 125.887 122.820 0.036 0.000 1.894 72 A HA -0.191 4.129 4.320 0.001 0.000 0.220 72 A C 1.376 178.975 177.584 0.025 0.000 1.237 72 A CA 2.394 54.446 52.037 0.024 0.000 0.660 72 A CB -0.859 18.153 19.000 0.019 0.000 0.835 72 A HN 0.787 nan 8.150 nan 0.000 0.461 73 G N -1.253 107.564 108.800 0.028 0.000 3.591 73 G HA2 0.502 4.462 3.960 0.001 0.000 0.282 73 G HA3 0.502 4.462 3.960 0.001 0.000 0.282 73 G C 0.340 175.257 174.900 0.028 0.000 1.238 73 G CA 0.590 45.705 45.100 0.025 0.000 0.993 73 G HN 0.817 nan 8.290 nan 0.000 0.542 74 A N 0.833 123.672 122.820 0.032 0.000 2.346 74 A HA 0.656 4.977 4.320 0.001 0.000 0.252 74 A C 0.972 178.568 177.584 0.020 0.000 1.089 74 A CA -0.633 51.425 52.037 0.035 0.000 0.797 74 A CB 0.387 19.415 19.000 0.046 0.000 1.047 74 A HN 0.626 nan 8.150 nan 0.000 0.494 75 R N 0.410 120.922 120.500 0.019 0.000 2.577 75 R HA 0.620 4.960 4.340 0.001 0.000 0.269 75 R C 0.081 176.376 176.300 -0.007 0.000 1.084 75 R CA 0.031 56.137 56.100 0.009 0.000 1.163 75 R CB 0.591 30.901 30.300 0.016 0.000 1.100 75 R HN 0.712 nan 8.270 nan 0.000 0.547 76 A N 2.899 125.713 122.820 -0.010 0.000 2.407 76 A HA 0.275 4.596 4.320 0.001 0.000 0.248 76 A C 0.409 177.975 177.584 -0.031 0.000 1.082 76 A CA -0.747 51.277 52.037 -0.022 0.000 0.785 76 A CB 0.249 19.239 19.000 -0.017 0.000 1.020 76 A HN 0.670 nan 8.150 nan 0.000 0.489 77 L N 1.731 122.921 121.223 -0.055 0.000 2.485 77 L HA 0.154 4.495 4.340 0.001 0.000 0.275 77 L C 1.525 178.393 176.870 -0.003 0.000 1.207 77 L CA -0.125 54.680 54.840 -0.059 0.000 0.855 77 L CB 0.300 42.303 42.059 -0.094 0.000 1.114 77 L HN 0.985 nan 8.230 nan 0.000 0.485 78 T N -2.049 112.521 114.554 0.027 0.000 2.766 78 T HA 0.025 4.375 4.350 0.001 0.000 0.295 78 T C 0.785 175.507 174.700 0.037 0.000 1.024 78 T CA -0.642 61.478 62.100 0.033 0.000 1.018 78 T CB 0.842 69.737 68.868 0.045 0.000 1.002 78 T HN 0.542 nan 8.240 nan 0.000 0.532 79 D N 1.053 121.470 120.400 0.029 0.000 2.133 79 D HA -0.076 4.564 4.640 0.001 0.000 0.195 79 D C 2.340 178.668 176.300 0.047 0.000 0.997 79 D CA 1.922 55.938 54.000 0.028 0.000 0.840 79 D CB -0.816 39.996 40.800 0.019 0.000 0.947 79 D HN 0.751 nan 8.370 nan 0.000 0.452 80 A N 0.686 123.539 122.820 0.054 0.000 1.883 80 A HA -0.237 4.083 4.320 0.001 0.000 0.217 80 A C 2.093 179.738 177.584 0.102 0.000 1.186 80 A CA 1.731 53.808 52.037 0.067 0.000 0.624 80 A CB -0.594 18.443 19.000 0.061 0.000 0.822 80 A HN 0.219 nan 8.150 nan 0.000 0.444 81 E N -0.901 119.374 120.200 0.125 0.000 2.031 81 E HA -0.132 4.218 4.350 0.001 0.000 0.193 81 E C 2.139 178.888 176.600 0.248 0.000 0.994 81 E CA 1.650 58.175 56.400 0.208 0.000 0.800 81 E CB -0.360 29.475 29.700 0.225 0.000 0.752 81 E HN 0.601 nan 8.360 nan 0.000 0.447 82 T N 1.269 115.920 114.554 0.162 0.000 2.721 82 T HA -0.232 4.118 4.350 0.001 0.000 0.268 82 T C 1.776 176.549 174.700 0.122 0.000 1.038 82 T CA 1.507 63.682 62.100 0.125 0.000 1.145 82 T CB -0.133 68.753 68.868 0.030 0.000 0.858 82 T HN 0.104 nan 8.240 nan 0.000 0.459 83 K N 0.783 121.246 120.400 0.104 0.000 2.155 83 K HA 0.116 4.437 4.320 0.001 0.000 0.203 83 K C 2.396 179.066 176.600 0.116 0.000 1.052 83 K CA 0.967 57.304 56.287 0.082 0.000 0.948 83 K CB -0.176 32.359 32.500 0.058 0.000 0.728 83 K HN 0.318 nan 8.250 nan 0.000 0.448 84 A N 0.692 123.609 122.820 0.161 0.000 2.021 84 A HA -0.059 4.262 4.320 0.001 0.000 0.216 84 A C 1.808 179.543 177.584 0.252 0.000 1.163 84 A CA 0.383 52.523 52.037 0.171 0.000 0.676 84 A CB -0.514 18.576 19.000 0.150 0.000 0.818 84 A HN 0.397 nan 8.150 nan 0.000 0.453 85 F N 0.627 120.642 119.950 0.109 0.000 2.075 85 F HA -0.123 4.404 4.527 0.000 0.000 0.297 85 F C 1.870 177.645 175.800 -0.042 0.000 1.113 85 F CA 1.487 59.524 58.000 0.061 0.000 1.218 85 F CB -0.843 38.224 39.000 0.111 0.000 0.984 85 F HN 0.226 nan 8.300 nan 0.000 0.472 86 L N 1.146 122.451 121.223 0.137 0.000 2.046 86 L HA -0.190 4.150 4.340 0.001 0.000 0.208 86 L C 2.473 179.370 176.870 0.046 0.000 1.077 86 L CA 2.225 57.068 54.840 0.005 0.000 0.747 86 L CB -1.120 40.923 42.059 -0.027 0.000 0.896 86 L HN 0.220 nan 8.230 nan 0.000 0.432 87 K N -0.750 119.695 120.400 0.076 0.000 2.097 87 K HA -0.125 4.195 4.320 0.001 0.000 0.205 87 K C 1.914 178.557 176.600 0.072 0.000 1.050 87 K CA 1.210 57.536 56.287 0.065 0.000 0.938 87 K CB -0.177 32.364 32.500 0.069 0.000 0.718 87 K HN 0.432 nan 8.250 nan 0.000 0.442 88 A N 0.456 123.335 122.820 0.098 0.000 1.969 88 A HA -0.008 4.313 4.320 0.001 0.000 0.218 88 A C 2.215 179.817 177.584 0.030 0.000 1.169 88 A CA 1.651 53.749 52.037 0.101 0.000 0.635 88 A CB -0.640 18.491 19.000 0.219 0.000 0.810 88 A HN 0.534 nan 8.150 nan 0.000 0.445 89 G N -1.093 107.702 108.800 -0.008 0.000 2.595 89 G HA2 0.047 4.007 3.960 0.001 0.000 0.213 89 G HA3 0.047 4.007 3.960 0.001 0.000 0.213 89 G C 0.408 175.331 174.900 0.039 0.000 1.141 89 G CA 0.735 45.829 45.100 -0.010 0.000 0.806 89 G HN 0.424 nan 8.290 nan 0.000 0.530 90 D N 1.296 121.720 120.400 0.041 0.000 2.608 90 D HA 0.171 4.811 4.640 0.001 0.000 0.224 90 D C 2.011 178.339 176.300 0.046 0.000 1.123 90 D CA 0.228 54.257 54.000 0.049 0.000 1.030 90 D CB 0.211 41.030 40.800 0.032 0.000 1.093 90 D HN 0.187 nan 8.370 nan 0.000 0.497 91 S N 1.640 117.371 115.700 0.051 0.000 2.402 91 S HA -0.219 4.251 4.470 0.001 0.000 0.229 91 S C 1.334 175.957 174.600 0.038 0.000 1.021 91 S CA 0.924 59.149 58.200 0.042 0.000 0.974 91 S CB -0.214 63.010 63.200 0.041 0.000 0.800 91 S HN 0.497 nan 8.310 nan 0.000 0.484 92 D N 0.605 121.033 120.400 0.046 0.000 2.355 92 D HA 0.283 4.923 4.640 0.001 0.000 0.218 92 D C 1.368 177.681 176.300 0.022 0.000 1.004 92 D CA 0.542 54.565 54.000 0.038 0.000 0.880 92 D CB -0.798 40.034 40.800 0.053 0.000 0.911 92 D HN 0.548 nan 8.370 nan 0.000 0.528 93 G N 1.511 110.323 108.800 0.020 0.000 2.160 93 G HA2 -0.299 3.661 3.960 0.001 0.000 0.251 93 G HA3 -0.299 3.661 3.960 0.001 0.000 0.251 93 G C 0.547 175.438 174.900 -0.013 0.000 1.008 93 G CA 0.479 45.583 45.100 0.006 0.000 0.724 93 G HN 0.568 nan 8.290 nan 0.000 0.514 94 D N -0.353 120.031 120.400 -0.027 0.000 2.328 94 D HA 0.338 4.978 4.640 0.001 0.000 0.226 94 D C 1.792 178.039 176.300 -0.089 0.000 1.066 94 D CA 0.562 54.519 54.000 -0.072 0.000 0.861 94 D CB -0.528 40.200 40.800 -0.121 0.000 0.912 94 D HN 1.555 nan 8.370 nan 0.000 0.521 95 G N -0.544 108.224 108.800 -0.054 0.000 2.176 95 G HA2 -0.098 3.862 3.960 0.001 0.000 0.253 95 G HA3 -0.098 3.862 3.960 0.001 0.000 0.253 95 G C 0.384 175.249 174.900 -0.058 0.000 0.979 95 G CA 0.258 45.325 45.100 -0.053 0.000 0.641 95 G HN 0.900 nan 8.290 nan 0.000 0.530 96 A N -0.575 122.213 122.820 -0.054 0.000 2.437 96 A HA 0.870 5.190 4.320 0.001 0.000 0.292 96 A C -0.806 176.849 177.584 0.118 0.000 1.173 96 A CA -0.741 51.296 52.037 0.000 0.000 0.785 96 A CB 1.196 20.152 19.000 -0.074 0.000 1.351 96 A HN 0.580 nan 8.150 nan 0.000 0.431 97 I N 1.650 122.334 120.570 0.189 0.000 2.354 97 I HA 0.439 4.609 4.170 0.001 0.000 0.286 97 I C 0.935 177.314 176.117 0.436 0.000 1.007 97 I CA -0.534 60.920 61.300 0.257 0.000 1.167 97 I CB 0.245 38.348 38.000 0.172 0.000 1.320 97 I HN 0.746 nan 8.210 nan 0.000 0.458 98 G N 4.046 113.101 108.800 0.424 0.000 2.543 98 G HA2 0.364 4.324 3.960 0.001 0.000 0.290 98 G HA3 0.364 4.324 3.960 0.001 0.000 0.290 98 G C 0.943 175.818 174.900 -0.040 0.000 1.310 98 G CA -0.333 44.818 45.100 0.085 0.000 1.025 98 G HN 0.376 nan 8.290 nan 0.000 0.502 99 V N 0.141 119.741 119.914 -0.523 0.000 2.427 99 V HA -0.098 4.022 4.120 0.001 0.000 0.248 99 V C 2.767 178.716 176.094 -0.242 0.000 1.051 99 V CA 2.730 64.558 62.300 -0.787 0.000 1.048 99 V CB -0.438 30.883 31.823 -0.837 0.000 0.666 99 V HN 0.837 nan 8.190 nan 0.000 0.456 100 E N -0.167 119.953 120.200 -0.134 0.000 2.107 100 E HA -0.259 4.091 4.350 0.001 0.000 0.191 100 E C 1.873 178.481 176.600 0.013 0.000 0.982 100 E CA 1.732 58.103 56.400 -0.048 0.000 0.809 100 E CB -0.570 29.109 29.700 -0.036 0.000 0.756 100 E HN 0.781 nan 8.360 nan 0.000 0.459 101 E N 0.422 120.658 120.200 0.060 0.000 2.072 101 E HA -0.107 4.243 4.350 0.001 0.000 0.191 101 E C 1.845 178.525 176.600 0.133 0.000 0.985 101 E CA 0.889 57.346 56.400 0.094 0.000 0.801 101 E CB -0.392 29.387 29.700 0.132 0.000 0.750 101 E HN 0.416 nan 8.360 nan 0.000 0.452 102 W N 1.527 122.828 121.300 0.001 0.000 2.332 102 W HA -0.252 4.408 4.660 0.000 0.000 0.321 102 W C 1.811 178.314 176.519 -0.027 0.000 1.219 102 W CA 1.485 58.853 57.345 0.038 0.000 1.277 102 W CB -0.257 29.296 29.460 0.154 0.000 1.161 102 W HN -0.089 nan 8.180 nan 0.000 0.476 103 V N 1.946 121.839 119.914 -0.035 0.000 2.392 103 V HA -0.295 3.826 4.120 0.001 0.000 0.249 103 V C 2.724 178.700 176.094 -0.196 0.000 1.059 103 V CA 2.250 64.441 62.300 -0.181 0.000 1.051 103 V CB -1.894 29.899 31.823 -0.049 0.000 0.658 103 V HN 0.337 nan 8.190 nan 0.000 0.455 104 A N 0.000 122.755 122.820 -0.109 0.000 1.933 104 A HA -0.196 4.124 4.320 0.001 0.000 0.218 104 A C 2.253 179.773 177.584 -0.106 0.000 1.175 104 A CA 2.165 54.154 52.037 -0.080 0.000 0.628 104 A CB -0.505 18.478 19.000 -0.028 0.000 0.814 104 A HN 0.544 nan 8.150 nan 0.000 0.444 105 L N -0.547 120.578 121.223 -0.164 0.000 2.109 105 L HA -0.049 4.291 4.340 0.001 0.000 0.207 105 L C 2.160 178.829 176.870 -0.334 0.000 1.086 105 L CA 1.194 55.931 54.840 -0.172 0.000 0.760 105 L CB -0.084 41.834 42.059 -0.235 0.000 0.910 105 L HN 0.135 nan 8.230 nan 0.000 0.437 106 V N -0.551 118.971 119.914 -0.653 0.000 2.548 106 V HA -0.108 4.013 4.120 0.001 0.000 0.249 106 V C 1.230 177.107 176.094 -0.361 0.000 1.055 106 V CA 1.295 63.114 62.300 -0.802 0.000 1.065 106 V CB -0.468 30.821 31.823 -0.890 0.000 0.681 106 V HN 0.295 nan 8.190 nan 0.000 0.462 107 K N 0.134 120.394 120.400 -0.234 0.000 3.029 107 K HA 0.495 4.816 4.320 0.001 0.000 0.169 107 K C -0.045 176.509 176.600 -0.075 0.000 1.090 107 K CA -0.011 56.203 56.287 -0.121 0.000 0.883 107 K CB 1.369 33.810 32.500 -0.099 0.000 1.080 107 K HN 0.304 nan 8.250 nan 0.000 0.613 108 A N 0.000 122.792 122.820 -0.047 0.000 2.254 108 A HA 0.000 4.320 4.320 0.001 0.000 0.244 108 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 108 A CB 0.000 19.018 19.000 0.029 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486