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 3m8e_1_B DATA FIRST_RESID 4 DATA SEQUENCE DHFYTLNIAE IAERIGNDDC AYQVLMAFIN ENGEAQMLNK TAVAEMIQLS DATA SEQUENCE KPTVFATVNS FYCAGYIDET RVGRSKIYTL SDLGVEIVEC FKQ 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.398 176.300 0.164 0.000 2.045 4 D CA 0.000 54.097 54.000 0.162 0.000 0.868 4 D CB 0.000 40.926 40.800 0.210 0.000 0.688 5 H N 1.944 121.021 119.070 0.012 0.000 2.595 5 H HA 0.586 5.132 4.556 -0.017 0.000 0.313 5 H C -0.946 174.279 175.328 -0.172 0.000 1.023 5 H CA -0.399 55.647 56.048 -0.004 0.000 1.218 5 H CB 0.515 30.255 29.762 -0.037 0.000 1.403 5 H HN 0.142 nan 8.280 nan 0.000 0.477 6 F N 2.910 122.974 119.950 0.190 0.000 2.598 6 F HA 0.339 4.857 4.527 -0.015 0.000 0.327 6 F C -0.976 174.979 175.800 0.259 0.000 1.057 6 F CA -0.865 57.241 58.000 0.177 0.000 0.957 6 F CB 1.590 40.631 39.000 0.068 0.000 1.278 6 F HN 0.424 nan 8.300 nan 0.000 0.484 7 Y N 0.114 120.571 120.300 0.262 0.000 2.442 7 Y HA 0.399 4.939 4.550 -0.017 0.000 0.344 7 Y C -0.459 175.514 175.900 0.121 0.000 0.976 7 Y CA -0.895 57.304 58.100 0.165 0.000 1.040 7 Y CB 1.863 40.390 38.460 0.112 0.000 1.228 7 Y HN 0.491 nan 8.280 nan 0.000 0.451 8 T N 7.381 121.711 114.554 -0.373 0.000 2.738 8 T HA 0.233 4.574 4.350 -0.015 0.000 0.294 8 T C -0.773 173.856 174.700 -0.119 0.000 0.914 8 T CA -0.089 61.883 62.100 -0.214 0.000 1.052 8 T CB -0.240 68.482 68.868 -0.243 0.000 0.897 8 T HN 0.421 nan 8.240 nan 0.000 0.522 9 L N 4.546 125.817 121.223 0.080 0.000 2.275 9 L HA 0.449 4.779 4.340 -0.015 0.000 0.288 9 L C 0.178 177.086 176.870 0.064 0.000 1.046 9 L CA -0.550 54.380 54.840 0.151 0.000 0.805 9 L CB 1.014 43.175 42.059 0.168 0.000 1.193 9 L HN 0.378 nan 8.230 nan 0.000 0.426 10 N N 5.240 123.980 118.700 0.066 0.000 2.448 10 N HA 0.119 4.850 4.740 -0.015 0.000 0.250 10 N C 1.027 176.546 175.510 0.015 0.000 1.136 10 N CA 0.116 53.184 53.050 0.028 0.000 0.953 10 N CB 0.220 38.727 38.487 0.032 0.000 1.251 10 N HN 0.714 nan 8.380 nan 0.000 0.502 11 I N 1.735 122.297 120.570 -0.014 0.000 2.361 11 I HA -0.246 3.914 4.170 -0.015 0.000 0.251 11 I C 2.029 178.103 176.117 -0.072 0.000 1.133 11 I CA 0.743 62.009 61.300 -0.056 0.000 1.413 11 I CB -0.331 37.615 38.000 -0.089 0.000 1.073 11 I HN 0.515 nan 8.210 nan 0.000 0.424 12 A N 0.785 123.576 122.820 -0.048 0.000 1.908 12 A HA -0.286 4.025 4.320 -0.015 0.000 0.218 12 A C 2.311 179.890 177.584 -0.009 0.000 1.181 12 A CA 2.135 54.150 52.037 -0.036 0.000 0.627 12 A CB -0.623 18.366 19.000 -0.018 0.000 0.818 12 A HN 0.497 nan 8.150 nan 0.000 0.445 13 E N -0.217 119.987 120.200 0.006 0.000 2.031 13 E HA -0.161 4.180 4.350 -0.015 0.000 0.193 13 E C 1.899 178.518 176.600 0.033 0.000 0.994 13 E CA 1.345 57.761 56.400 0.027 0.000 0.800 13 E CB -0.248 29.474 29.700 0.037 0.000 0.752 13 E HN 0.660 nan 8.360 nan 0.000 0.447 14 I N 1.031 121.612 120.570 0.017 0.000 2.163 14 I HA -0.314 3.846 4.170 -0.015 0.000 0.243 14 I C 2.626 178.746 176.117 0.006 0.000 1.085 14 I CA 1.095 62.401 61.300 0.011 0.000 1.347 14 I CB -0.526 37.453 38.000 -0.035 0.000 1.044 14 I HN 0.211 nan 8.210 nan 0.000 0.408 15 A N 0.405 123.195 122.820 -0.051 0.000 1.892 15 A HA -0.314 3.997 4.320 -0.015 0.000 0.218 15 A C 2.332 180.049 177.584 0.221 0.000 1.188 15 A CA 2.283 54.295 52.037 -0.041 0.000 0.631 15 A CB -0.798 18.066 19.000 -0.226 0.000 0.822 15 A HN 0.527 nan 8.150 nan 0.000 0.447 16 E N -0.570 119.712 120.200 0.136 0.000 2.051 16 E HA -0.221 4.120 4.350 -0.015 0.000 0.192 16 E C 2.342 179.021 176.600 0.132 0.000 0.991 16 E CA 1.195 57.679 56.400 0.140 0.000 0.799 16 E CB -0.093 29.656 29.700 0.081 0.000 0.748 16 E HN 0.610 nan 8.360 nan 0.000 0.449 17 R N 0.105 120.673 120.500 0.115 0.000 2.073 17 R HA -0.114 4.217 4.340 -0.015 0.000 0.234 17 R C 2.537 178.927 176.300 0.151 0.000 1.134 17 R CA 1.504 57.671 56.100 0.112 0.000 0.952 17 R CB -0.344 30.015 30.300 0.099 0.000 0.850 17 R HN 0.293 nan 8.270 nan 0.000 0.433 18 I N 0.107 120.797 120.570 0.200 0.000 2.179 18 I HA -0.192 3.969 4.170 -0.015 0.000 0.242 18 I C 2.604 178.892 176.117 0.284 0.000 1.088 18 I CA 1.520 62.986 61.300 0.277 0.000 1.357 18 I CB -0.832 37.350 38.000 0.304 0.000 1.051 18 I HN 0.332 nan 8.210 nan 0.000 0.409 19 G N 1.091 110.063 108.800 0.288 0.000 2.469 19 G HA2 -0.268 3.682 3.960 -0.015 0.000 0.219 19 G HA3 -0.268 3.682 3.960 -0.015 0.000 0.219 19 G C 1.367 176.205 174.900 -0.105 0.000 1.150 19 G CA 0.951 46.045 45.100 -0.009 0.000 0.763 19 G HN 0.329 nan 8.290 nan 0.000 0.561 20 N N 0.531 119.234 118.700 0.004 0.000 2.467 20 N HA 0.024 4.755 4.740 -0.015 0.000 0.184 20 N C -0.281 175.231 175.510 0.003 0.000 1.106 20 N CA 0.329 53.368 53.050 -0.018 0.000 0.892 20 N CB 0.260 38.755 38.487 0.013 0.000 0.969 20 N HN 0.417 nan 8.380 nan 0.000 0.454 21 D N -0.166 120.265 120.400 0.051 0.000 2.392 21 D HA 0.092 4.723 4.640 -0.015 0.000 0.228 21 D C 0.540 176.897 176.300 0.094 0.000 1.074 21 D CA -0.478 53.568 54.000 0.077 0.000 0.838 21 D CB 1.164 42.035 40.800 0.119 0.000 1.067 21 D HN -0.180 nan 8.370 nan 0.000 0.511 22 D N 2.229 122.663 120.400 0.057 0.000 2.123 22 D HA -0.209 4.421 4.640 -0.015 0.000 0.196 22 D C 1.804 178.172 176.300 0.113 0.000 0.992 22 D CA 0.895 54.936 54.000 0.069 0.000 0.833 22 D CB 0.022 40.841 40.800 0.032 0.000 0.954 22 D HN 0.488 nan 8.370 nan 0.000 0.455 23 C N -0.018 119.336 119.300 0.090 0.000 2.462 23 C HA 0.087 4.538 4.460 -0.015 0.000 0.278 23 C C 2.865 177.914 174.990 0.098 0.000 1.253 23 C CA 1.545 60.606 59.018 0.071 0.000 1.713 23 C CB -1.355 26.411 27.740 0.042 0.000 2.049 23 C HN 0.396 nan 8.230 nan 0.000 0.477 24 A N -1.227 121.698 122.820 0.175 0.000 1.902 24 A HA -0.166 4.145 4.320 -0.015 0.000 0.217 24 A C 2.080 179.893 177.584 0.381 0.000 1.181 24 A CA 1.893 54.129 52.037 0.332 0.000 0.623 24 A CB -1.272 17.999 19.000 0.451 0.000 0.818 24 A HN 0.808 nan 8.150 nan 0.000 0.443 25 Y N 0.544 120.941 120.300 0.160 0.000 2.128 25 Y HA -0.269 4.272 4.550 -0.016 0.000 0.284 25 Y C 2.560 178.513 175.900 0.089 0.000 1.154 25 Y CA 2.413 60.564 58.100 0.086 0.000 1.149 25 Y CB -0.358 38.074 38.460 -0.048 0.000 0.976 25 Y HN 0.431 nan 8.280 nan 0.000 0.505 26 Q N -1.038 118.844 119.800 0.137 0.000 2.119 26 Q HA -0.154 4.176 4.340 -0.015 0.000 0.201 26 Q C 2.314 178.309 176.000 -0.009 0.000 0.972 26 Q CA 1.737 57.557 55.803 0.029 0.000 0.847 26 Q CB -0.178 28.599 28.738 0.066 0.000 0.903 26 Q HN 0.402 nan 8.270 nan 0.000 0.433 27 V N 0.668 120.600 119.914 0.030 0.000 2.323 27 V HA -0.227 3.884 4.120 -0.015 0.000 0.244 27 V C 2.120 178.372 176.094 0.264 0.000 1.041 27 V CA 1.204 63.513 62.300 0.015 0.000 1.025 27 V CB -0.401 31.275 31.823 -0.245 0.000 0.656 27 V HN 0.274 nan 8.190 nan 0.000 0.451 28 L N -0.538 120.944 121.223 0.430 0.000 2.017 28 L HA -0.145 4.186 4.340 -0.015 0.000 0.208 28 L C 2.289 179.331 176.870 0.286 0.000 1.073 28 L CA 2.081 57.212 54.840 0.484 0.000 0.745 28 L CB -0.456 41.819 42.059 0.361 0.000 0.894 28 L HN 0.194 nan 8.230 nan 0.000 0.432 29 M N -1.169 118.430 119.600 -0.001 0.000 2.476 29 M HA -0.006 4.465 4.480 -0.015 0.000 0.262 29 M C 2.314 178.593 176.300 -0.035 0.000 1.079 29 M CA 1.142 56.377 55.300 -0.108 0.000 1.104 29 M CB -1.545 30.785 32.600 -0.451 0.000 1.409 29 M HN 0.389 nan 8.290 nan 0.000 0.467 30 A N 0.053 122.844 122.820 -0.049 0.000 1.948 30 A HA -0.173 4.138 4.320 -0.015 0.000 0.220 30 A C 1.737 179.183 177.584 -0.229 0.000 1.177 30 A CA 1.518 53.443 52.037 -0.187 0.000 0.636 30 A CB -1.075 17.723 19.000 -0.336 0.000 0.815 30 A HN 0.437 nan 8.150 nan 0.000 0.449 31 F N -0.260 119.701 119.950 0.019 0.000 2.802 31 F HA 0.183 4.702 4.527 -0.013 0.000 0.300 31 F C 0.363 176.179 175.800 0.026 0.000 1.168 31 F CA 0.192 58.215 58.000 0.037 0.000 1.433 31 F CB 0.119 39.159 39.000 0.067 0.000 1.115 31 F HN 0.020 nan 8.300 nan 0.000 0.582 32 I N 1.764 122.411 120.570 0.128 0.000 2.355 32 I HA 0.148 4.309 4.170 -0.015 0.000 0.288 32 I C -0.163 175.975 176.117 0.035 0.000 0.999 32 I CA -0.927 60.421 61.300 0.080 0.000 1.163 32 I CB 0.494 38.533 38.000 0.066 0.000 1.316 32 I HN 0.065 nan 8.210 nan 0.000 0.454 33 N N 5.006 123.726 118.700 0.034 0.000 2.326 33 N HA -0.048 4.683 4.740 -0.015 0.000 0.239 33 N C 0.719 176.238 175.510 0.015 0.000 1.301 33 N CA -0.212 52.847 53.050 0.016 0.000 0.909 33 N CB 0.634 39.131 38.487 0.017 0.000 1.156 33 N HN 0.573 nan 8.380 nan 0.000 0.462 34 E N -0.912 119.294 120.200 0.010 0.000 2.331 34 E HA -0.223 4.117 4.350 -0.015 0.000 0.199 34 E C 0.315 176.926 176.600 0.017 0.000 1.008 34 E CA 0.776 57.184 56.400 0.012 0.000 0.843 34 E CB -0.042 29.663 29.700 0.008 0.000 0.761 34 E HN 0.477 nan 8.360 nan 0.000 0.507 35 N N -0.882 117.830 118.700 0.019 0.000 2.353 35 N HA -0.003 4.728 4.740 -0.015 0.000 0.185 35 N C 0.927 176.452 175.510 0.025 0.000 1.098 35 N CA 0.942 54.005 53.050 0.020 0.000 0.872 35 N CB 1.151 39.649 38.487 0.018 0.000 0.970 35 N HN 0.323 nan 8.380 nan 0.000 0.467 36 G N 0.917 109.735 108.800 0.030 0.000 2.176 36 G HA2 -0.222 3.729 3.960 -0.015 0.000 0.232 36 G HA3 -0.222 3.729 3.960 -0.015 0.000 0.232 36 G C -0.230 174.693 174.900 0.039 0.000 0.986 36 G CA -0.223 44.898 45.100 0.036 0.000 0.643 36 G HN 0.383 nan 8.290 nan 0.000 0.522 37 E N 0.464 120.687 120.200 0.038 0.000 2.266 37 E HA 0.631 4.972 4.350 -0.015 0.000 0.277 37 E C 0.667 177.300 176.600 0.056 0.000 1.018 37 E CA -0.155 56.270 56.400 0.041 0.000 0.840 37 E CB 1.460 31.181 29.700 0.035 0.000 1.082 37 E HN 0.615 nan 8.360 nan 0.000 0.395 38 A N 3.026 125.885 122.820 0.064 0.000 2.462 38 A HA 0.150 4.460 4.320 -0.015 0.000 0.243 38 A C -0.114 177.528 177.584 0.097 0.000 1.076 38 A CA -0.001 52.091 52.037 0.092 0.000 0.773 38 A CB 0.193 19.242 19.000 0.081 0.000 1.010 38 A HN 0.642 nan 8.150 nan 0.000 0.493 39 Q N 1.507 121.391 119.800 0.141 0.000 2.456 39 Q HA 0.736 5.066 4.340 -0.015 0.000 0.283 39 Q C -1.312 174.813 176.000 0.207 0.000 1.084 39 Q CA -0.908 54.969 55.803 0.125 0.000 0.801 39 Q CB 1.448 30.229 28.738 0.073 0.000 1.434 39 Q HN 0.658 nan 8.270 nan 0.000 0.419 40 M N 2.321 122.014 119.600 0.156 0.000 2.264 40 M HA 0.551 5.022 4.480 -0.015 0.000 0.352 40 M C -1.001 175.390 176.300 0.150 0.000 1.173 40 M CA -0.455 54.962 55.300 0.195 0.000 1.075 40 M CB 0.978 33.644 32.600 0.110 0.000 1.621 40 M HN 0.525 nan 8.290 nan 0.000 0.457 41 L N 2.374 123.731 121.223 0.223 0.000 2.434 41 L HA 0.507 4.837 4.340 -0.015 0.000 0.260 41 L C -0.476 176.492 176.870 0.163 0.000 0.983 41 L CA -1.169 53.716 54.840 0.075 0.000 0.820 41 L CB 2.043 43.987 42.059 -0.192 0.000 1.361 41 L HN 0.722 nan 8.230 nan 0.000 0.410 42 N N 0.621 119.365 118.700 0.072 0.000 2.413 42 N HA 0.233 4.963 4.740 -0.015 0.000 0.266 42 N C 0.291 175.823 175.510 0.036 0.000 1.238 42 N CA -0.597 52.509 53.050 0.094 0.000 0.972 42 N CB 0.800 39.301 38.487 0.023 0.000 1.210 42 N HN 0.475 nan 8.380 nan 0.000 0.547 43 K N -0.866 119.499 120.400 -0.058 0.000 2.097 43 K HA -0.077 4.234 4.320 -0.015 0.000 0.206 43 K C 1.574 178.052 176.600 -0.203 0.000 1.049 43 K CA 1.814 57.864 56.287 -0.395 0.000 0.933 43 K CB -0.337 31.528 32.500 -1.058 0.000 0.717 43 K HN 0.593 nan 8.250 nan 0.000 0.442 44 T N 0.776 115.339 114.554 0.015 0.000 2.720 44 T HA -0.174 4.167 4.350 -0.015 0.000 0.268 44 T C 1.927 176.675 174.700 0.081 0.000 1.037 44 T CA 1.436 63.645 62.100 0.182 0.000 1.144 44 T CB -0.264 68.699 68.868 0.159 0.000 0.864 44 T HN 0.341 nan 8.240 nan 0.000 0.444 45 A N 0.948 123.774 122.820 0.010 0.000 1.898 45 A HA -0.028 4.283 4.320 -0.015 0.000 0.216 45 A C 2.578 180.119 177.584 -0.071 0.000 1.181 45 A CA 1.280 53.299 52.037 -0.030 0.000 0.620 45 A CB -0.928 18.041 19.000 -0.052 0.000 0.819 45 A HN 0.365 nan 8.150 nan 0.000 0.442 46 V N -0.023 119.822 119.914 -0.114 0.000 2.343 46 V HA -0.261 3.850 4.120 -0.015 0.000 0.247 46 V C 3.032 179.095 176.094 -0.050 0.000 1.051 46 V CA 1.953 64.159 62.300 -0.156 0.000 1.036 46 V CB -1.355 30.340 31.823 -0.212 0.000 0.654 46 V HN 0.600 nan 8.190 nan 0.000 0.451 47 A N -0.334 122.513 122.820 0.045 0.000 1.933 47 A HA -0.230 4.081 4.320 -0.015 0.000 0.218 47 A C 2.149 179.756 177.584 0.039 0.000 1.175 47 A CA 1.775 53.870 52.037 0.096 0.000 0.628 47 A CB -0.457 18.686 19.000 0.239 0.000 0.814 47 A HN 0.640 nan 8.150 nan 0.000 0.444 48 E N -1.138 119.078 120.200 0.025 0.000 2.347 48 E HA -0.021 4.320 4.350 -0.015 0.000 0.196 48 E C 1.660 178.253 176.600 -0.011 0.000 1.008 48 E CA 0.664 57.068 56.400 0.006 0.000 0.852 48 E CB -0.129 29.574 29.700 0.006 0.000 0.783 48 E HN 0.651 nan 8.360 nan 0.000 0.505 49 M N 0.313 119.897 119.600 -0.026 0.000 2.541 49 M HA 0.126 4.597 4.480 -0.015 0.000 0.252 49 M C 0.007 176.293 176.300 -0.024 0.000 1.125 49 M CA 0.566 55.844 55.300 -0.036 0.000 1.091 49 M CB 0.650 33.207 32.600 -0.071 0.000 1.420 49 M HN -0.077 nan 8.290 nan 0.000 0.486 50 I N -0.322 120.239 120.570 -0.014 0.000 2.533 50 I HA 0.163 4.323 4.170 -0.015 0.000 0.290 50 I C -0.181 175.937 176.117 0.000 0.000 1.056 50 I CA -0.611 60.686 61.300 -0.006 0.000 1.057 50 I CB 2.025 40.020 38.000 -0.008 0.000 1.240 50 I HN -0.044 nan 8.210 nan 0.000 0.423 51 Q N 6.393 126.194 119.800 0.003 0.000 3.179 51 Q HA 0.409 4.740 4.340 -0.015 0.000 0.328 51 Q C -0.910 175.090 176.000 0.001 0.000 1.336 51 Q CA 0.124 55.927 55.803 0.001 0.000 0.939 51 Q CB 0.120 28.859 28.738 0.002 0.000 1.658 51 Q HN 0.494 nan 8.270 nan 0.000 0.486 52 L N -0.700 120.523 121.223 0.001 0.000 2.341 52 L HA 0.417 4.748 4.340 -0.015 0.000 0.254 52 L C 0.298 177.164 176.870 -0.008 0.000 1.040 52 L CA -1.103 53.736 54.840 -0.001 0.000 0.837 52 L CB 1.907 43.968 42.059 0.004 0.000 1.425 52 L HN 0.189 nan 8.230 nan 0.000 0.414 53 S N -0.413 115.279 115.700 -0.014 0.000 2.573 53 S HA 0.046 4.506 4.470 -0.015 0.000 0.277 53 S C 0.814 175.390 174.600 -0.040 0.000 1.346 53 S CA -0.101 58.079 58.200 -0.032 0.000 1.034 53 S CB 0.986 64.165 63.200 -0.036 0.000 0.879 53 S HN 0.746 nan 8.310 nan 0.000 0.528 54 K N 1.921 122.266 120.400 -0.091 0.000 2.026 54 K HA -0.031 4.280 4.320 -0.015 0.000 0.208 54 K C -0.922 175.561 176.600 -0.195 0.000 1.048 54 K CA 1.498 57.678 56.287 -0.179 0.000 0.929 54 K CB -1.271 31.030 32.500 -0.333 0.000 0.713 54 K HN 0.516 nan 8.250 nan 0.000 0.439 55 P HA -0.124 nan 4.420 nan 0.000 0.216 55 P C 0.866 178.171 177.300 0.007 0.000 1.150 55 P CA 1.449 64.497 63.100 -0.087 0.000 0.837 55 P CB -0.005 31.652 31.700 -0.073 0.000 0.786 56 T N -0.836 113.719 114.554 0.002 0.000 2.701 56 T HA -0.092 4.249 4.350 -0.015 0.000 0.263 56 T C 1.842 176.561 174.700 0.033 0.000 1.040 56 T CA 1.327 63.436 62.100 0.015 0.000 1.147 56 T CB -1.005 67.865 68.868 0.004 0.000 0.865 56 T HN -0.120 nan 8.240 nan 0.000 0.426 57 V N 0.851 120.801 119.914 0.061 0.000 2.343 57 V HA -0.122 3.989 4.120 -0.015 0.000 0.247 57 V C 2.196 178.367 176.094 0.128 0.000 1.051 57 V CA 1.567 63.912 62.300 0.074 0.000 1.036 57 V CB -0.778 31.110 31.823 0.109 0.000 0.654 57 V HN 0.334 nan 8.190 nan 0.000 0.451 58 F N 0.931 120.839 119.950 -0.069 0.000 2.134 58 F HA -0.119 4.399 4.527 -0.014 0.000 0.299 58 F C 2.440 178.199 175.800 -0.070 0.000 1.097 58 F CA 1.193 59.156 58.000 -0.061 0.000 1.264 58 F CB -1.162 37.819 39.000 -0.032 0.000 1.001 58 F HN 0.101 nan 8.300 nan 0.000 0.479 59 A N -0.916 121.985 122.820 0.134 0.000 1.969 59 A HA -0.146 4.165 4.320 -0.015 0.000 0.218 59 A C 2.240 179.815 177.584 -0.015 0.000 1.169 59 A CA 2.116 54.185 52.037 0.053 0.000 0.635 59 A CB -1.203 17.825 19.000 0.047 0.000 0.810 59 A HN 0.360 nan 8.150 nan 0.000 0.445 60 T N -0.349 114.161 114.554 -0.074 0.000 2.737 60 T HA -0.103 4.238 4.350 -0.015 0.000 0.265 60 T C 1.906 176.391 174.700 -0.357 0.000 1.038 60 T CA 1.530 63.494 62.100 -0.226 0.000 1.144 60 T CB -0.449 68.233 68.868 -0.311 0.000 0.866 60 T HN 0.151 nan 8.240 nan 0.000 0.434 61 V N 2.713 122.448 119.914 -0.298 0.000 2.287 61 V HA -0.223 3.888 4.120 -0.015 0.000 0.248 61 V C 2.493 178.474 176.094 -0.190 0.000 1.053 61 V CA 1.618 63.748 62.300 -0.283 0.000 1.027 61 V CB -0.703 30.912 31.823 -0.346 0.000 0.646 61 V HN 0.439 nan 8.190 nan 0.000 0.447 62 N N 0.395 119.013 118.700 -0.136 0.000 2.061 62 N HA -0.151 4.580 4.740 -0.015 0.000 0.193 62 N C 2.058 177.617 175.510 0.081 0.000 1.030 62 N CA 1.975 55.015 53.050 -0.016 0.000 0.856 62 N CB -0.473 38.023 38.487 0.015 0.000 1.023 62 N HN 0.446 nan 8.380 nan 0.000 0.424 63 S N 0.248 115.990 115.700 0.070 0.000 2.406 63 S HA 0.031 4.492 4.470 -0.015 0.000 0.228 63 S C 1.602 176.296 174.600 0.157 0.000 1.020 63 S CA 0.349 58.609 58.200 0.100 0.000 0.965 63 S CB -0.197 63.069 63.200 0.111 0.000 0.798 63 S HN 0.196 nan 8.310 nan 0.000 0.488 64 F N 0.784 120.695 119.950 -0.064 0.000 2.186 64 F HA 0.000 4.521 4.527 -0.011 0.000 0.299 64 F C 2.144 177.868 175.800 -0.127 0.000 1.090 64 F CA -0.001 57.951 58.000 -0.080 0.000 1.307 64 F CB -1.171 37.866 39.000 0.063 0.000 1.019 64 F HN 0.241 nan 8.300 nan 0.000 0.489 65 Y N -0.101 120.208 120.300 0.014 0.000 2.145 65 Y HA -0.281 4.259 4.550 -0.016 0.000 0.286 65 Y C 2.561 178.426 175.900 -0.059 0.000 1.145 65 Y CA 1.461 59.545 58.100 -0.026 0.000 1.148 65 Y CB -0.987 37.468 38.460 -0.009 0.000 0.981 65 Y HN 0.050 nan 8.280 nan 0.000 0.507 66 C N 0.500 119.680 119.300 -0.200 0.000 2.413 66 C HA -0.145 4.306 4.460 -0.015 0.000 0.276 66 C C 2.992 177.770 174.990 -0.353 0.000 1.248 66 C CA 1.355 60.197 59.018 -0.294 0.000 1.742 66 C CB -1.864 25.811 27.740 -0.110 0.000 2.017 66 C HN 0.717 nan 8.230 nan 0.000 0.481 67 A N -0.729 121.849 122.820 -0.403 0.000 2.209 67 A HA 0.367 4.678 4.320 -0.015 0.000 0.212 67 A C 1.825 179.066 177.584 -0.572 0.000 1.158 67 A CA 1.420 53.096 52.037 -0.602 0.000 0.742 67 A CB -0.798 17.555 19.000 -1.078 0.000 0.790 67 A HN 1.344 nan 8.150 nan 0.000 0.472 68 G N -2.416 106.134 108.800 -0.417 0.000 2.147 68 G HA2 -0.305 3.646 3.960 -0.015 0.000 0.244 68 G HA3 -0.305 3.646 3.960 -0.015 0.000 0.244 68 G C 0.461 175.342 174.900 -0.031 0.000 1.005 68 G CA 0.576 45.545 45.100 -0.219 0.000 0.713 68 G HN 0.423 nan 8.290 nan 0.000 0.515 69 Y N -0.169 120.038 120.300 -0.154 0.000 2.420 69 Y HA 0.342 4.883 4.550 -0.014 0.000 0.292 69 Y C 1.903 177.713 175.900 -0.150 0.000 1.119 69 Y CA 0.238 58.221 58.100 -0.197 0.000 1.229 69 Y CB 0.009 38.235 38.460 -0.390 0.000 1.026 69 Y HN 0.661 nan 8.280 nan 0.000 0.554 70 I N -2.603 118.009 120.570 0.071 0.000 2.647 70 I HA 0.525 4.686 4.170 -0.015 0.000 0.295 70 I C -1.093 175.141 176.117 0.195 0.000 1.078 70 I CA -1.160 60.154 61.300 0.023 0.000 1.048 70 I CB 2.517 40.440 38.000 -0.129 0.000 1.239 70 I HN -0.321 nan 8.210 nan 0.000 0.421 71 D N 3.608 124.109 120.400 0.169 0.000 2.229 71 D HA 0.317 4.948 4.640 -0.015 0.000 0.249 71 D C -0.927 175.519 176.300 0.243 0.000 1.027 71 D CA -0.098 54.040 54.000 0.229 0.000 0.923 71 D CB 2.349 43.216 40.800 0.112 0.000 1.174 71 D HN 0.691 nan 8.370 nan 0.000 0.443 72 E N 0.377 120.689 120.200 0.187 0.000 2.187 72 E HA 0.406 4.747 4.350 -0.015 0.000 0.268 72 E C -1.237 175.278 176.600 -0.142 0.000 0.896 72 E CA -0.542 55.773 56.400 -0.142 0.000 0.766 72 E CB 1.146 30.647 29.700 -0.333 0.000 1.142 72 E HN 0.179 nan 8.360 nan 0.000 0.408 73 T N 3.428 117.847 114.554 -0.225 0.000 2.841 73 T HA 0.383 4.723 4.350 -0.015 0.000 0.283 73 T C -0.557 174.032 174.700 -0.184 0.000 1.000 73 T CA -0.724 61.289 62.100 -0.144 0.000 0.977 73 T CB 1.200 70.014 68.868 -0.089 0.000 0.979 73 T HN 0.337 nan 8.240 nan 0.000 0.446 74 R N 1.996 122.421 120.500 -0.126 0.000 2.221 74 R HA 0.556 4.887 4.340 -0.015 0.000 0.327 74 R C -1.237 175.015 176.300 -0.081 0.000 1.033 74 R CA -0.349 55.683 56.100 -0.113 0.000 0.887 74 R CB 0.336 30.587 30.300 -0.082 0.000 1.057 74 R HN 0.452 nan 8.270 nan 0.000 0.455 75 V N 5.715 125.581 119.914 -0.080 0.000 2.326 75 V HA 0.493 4.604 4.120 -0.015 0.000 0.281 75 V C 1.161 177.229 176.094 -0.044 0.000 1.015 75 V CA 0.121 62.388 62.300 -0.054 0.000 0.823 75 V CB 0.593 32.387 31.823 -0.050 0.000 1.009 75 V HN 1.036 nan 8.190 nan 0.000 0.436 76 G N 5.359 114.139 108.800 -0.033 0.000 2.646 76 G HA2 -0.396 3.555 3.960 -0.015 0.000 0.324 76 G HA3 -0.396 3.555 3.960 -0.015 0.000 0.324 76 G C 1.074 175.956 174.900 -0.030 0.000 1.195 76 G CA 1.214 46.298 45.100 -0.026 0.000 0.976 76 G HN 0.860 nan 8.290 nan 0.000 0.546 77 R N 1.292 121.775 120.500 -0.027 0.000 2.282 77 R HA 0.379 4.710 4.340 -0.015 0.000 0.195 77 R C 1.622 177.899 176.300 -0.038 0.000 0.909 77 R CA 1.248 57.332 56.100 -0.027 0.000 1.039 77 R CB -0.079 30.213 30.300 -0.014 0.000 1.015 77 R HN 0.857 nan 8.270 nan 0.000 0.513 78 S N 0.915 116.587 115.700 -0.047 0.000 2.617 78 S HA 0.297 4.757 4.470 -0.015 0.000 0.269 78 S C -0.493 174.032 174.600 -0.125 0.000 1.292 78 S CA -0.765 57.397 58.200 -0.064 0.000 1.010 78 S CB 1.411 64.582 63.200 -0.048 0.000 0.944 78 S HN 0.047 nan 8.310 nan 0.000 0.536 79 K N 1.872 122.164 120.400 -0.179 0.000 2.265 79 K HA 0.457 4.767 4.320 -0.015 0.000 0.267 79 K C -0.894 175.402 176.600 -0.507 0.000 0.994 79 K CA -0.490 55.562 56.287 -0.391 0.000 0.860 79 K CB 1.014 33.241 32.500 -0.454 0.000 1.099 79 K HN 0.555 nan 8.250 nan 0.000 0.448 80 I N 3.900 124.173 120.570 -0.495 0.000 2.377 80 I HA 0.289 4.449 4.170 -0.015 0.000 0.293 80 I C -0.375 175.491 176.117 -0.418 0.000 0.987 80 I CA -0.944 60.161 61.300 -0.325 0.000 1.185 80 I CB 0.592 38.513 38.000 -0.131 0.000 1.341 80 I HN 0.422 nan 8.210 nan 0.000 0.455 81 Y N 3.605 123.969 120.300 0.106 0.000 2.409 81 Y HA 0.568 5.108 4.550 -0.018 0.000 0.339 81 Y C 0.795 176.795 175.900 0.166 0.000 1.033 81 Y CA -0.681 57.495 58.100 0.125 0.000 1.094 81 Y CB 1.947 40.513 38.460 0.176 0.000 1.210 81 Y HN 0.564 nan 8.280 nan 0.000 0.456 82 T N 0.032 114.668 114.554 0.137 0.000 2.906 82 T HA 0.593 4.934 4.350 -0.015 0.000 0.295 82 T C -0.727 173.890 174.700 -0.140 0.000 1.061 82 T CA -1.076 61.051 62.100 0.044 0.000 1.000 82 T CB 1.007 69.916 68.868 0.068 0.000 1.103 82 T HN 0.517 nan 8.240 nan 0.000 0.486 83 L N 3.180 124.305 121.223 -0.164 0.000 2.540 83 L HA 0.242 4.573 4.340 -0.015 0.000 0.276 83 L C 1.423 178.264 176.870 -0.048 0.000 1.212 83 L CA -0.285 54.470 54.840 -0.141 0.000 0.893 83 L CB 0.341 42.365 42.059 -0.059 0.000 1.138 83 L HN 1.012 nan 8.230 nan 0.000 0.491 84 S N 1.187 116.867 115.700 -0.033 0.000 2.655 84 S HA 0.110 4.570 4.470 -0.015 0.000 0.265 84 S C 0.765 175.361 174.600 -0.007 0.000 1.240 84 S CA -0.800 57.401 58.200 0.001 0.000 0.986 84 S CB 1.101 64.313 63.200 0.020 0.000 0.985 84 S HN 0.605 nan 8.310 nan 0.000 0.562 85 D N 0.103 120.505 120.400 0.003 0.000 2.133 85 D HA -0.110 4.520 4.640 -0.015 0.000 0.195 85 D C 1.770 178.060 176.300 -0.016 0.000 0.997 85 D CA 1.159 55.157 54.000 -0.004 0.000 0.840 85 D CB -0.460 40.343 40.800 0.005 0.000 0.947 85 D HN 0.456 nan 8.370 nan 0.000 0.452 86 L N 0.897 122.119 121.223 -0.002 0.000 2.017 86 L HA -0.009 4.322 4.340 -0.015 0.000 0.208 86 L C 2.216 179.038 176.870 -0.080 0.000 1.073 86 L CA 2.281 57.114 54.840 -0.011 0.000 0.745 86 L CB -1.065 41.030 42.059 0.059 0.000 0.894 86 L HN 0.042 nan 8.230 nan 0.000 0.432 87 G N -0.817 107.943 108.800 -0.067 0.000 2.446 87 G HA2 -0.233 3.718 3.960 -0.015 0.000 0.217 87 G HA3 -0.233 3.718 3.960 -0.015 0.000 0.217 87 G C 1.557 176.377 174.900 -0.133 0.000 1.168 87 G CA 1.210 46.223 45.100 -0.144 0.000 0.771 87 G HN 0.351 nan 8.290 nan 0.000 0.551 88 V N 0.681 120.548 119.914 -0.078 0.000 2.332 88 V HA -0.187 3.924 4.120 -0.015 0.000 0.248 88 V C 2.709 178.749 176.094 -0.089 0.000 1.055 88 V CA 2.196 64.461 62.300 -0.059 0.000 1.038 88 V CB -0.435 31.371 31.823 -0.029 0.000 0.651 88 V HN 0.469 nan 8.190 nan 0.000 0.450 89 E N -0.306 119.832 120.200 -0.103 0.000 2.106 89 E HA -0.175 4.166 4.350 -0.015 0.000 0.192 89 E C 2.196 178.674 176.600 -0.203 0.000 0.984 89 E CA 1.378 57.705 56.400 -0.122 0.000 0.806 89 E CB -0.163 29.480 29.700 -0.094 0.000 0.750 89 E HN 0.576 nan 8.360 nan 0.000 0.458 90 I N 0.684 121.092 120.570 -0.271 0.000 2.142 90 I HA -0.266 3.895 4.170 -0.015 0.000 0.240 90 I C 2.421 178.187 176.117 -0.585 0.000 1.078 90 I CA 0.836 61.880 61.300 -0.427 0.000 1.343 90 I CB -0.320 37.385 38.000 -0.493 0.000 1.046 90 I HN -0.041 nan 8.210 nan 0.000 0.405 91 V N 0.592 120.302 119.914 -0.339 0.000 2.324 91 V HA -0.287 3.823 4.120 -0.015 0.000 0.250 91 V C 2.475 178.469 176.094 -0.165 0.000 1.060 91 V CA 1.802 64.007 62.300 -0.159 0.000 1.042 91 V CB -0.777 31.065 31.823 0.031 0.000 0.650 91 V HN 0.424 nan 8.190 nan 0.000 0.450 92 E N -0.416 119.694 120.200 -0.151 0.000 2.171 92 E HA -0.257 4.083 4.350 -0.015 0.000 0.197 92 E C 2.239 178.761 176.600 -0.129 0.000 0.997 92 E CA 1.798 58.139 56.400 -0.099 0.000 0.810 92 E CB -0.609 29.041 29.700 -0.083 0.000 0.738 92 E HN 0.694 nan 8.360 nan 0.000 0.467 93 C N -0.168 118.965 119.300 -0.279 0.000 2.432 93 C HA -0.071 4.380 4.460 -0.015 0.000 0.280 93 C C 2.414 177.323 174.990 -0.136 0.000 1.353 93 C CA 0.227 59.089 59.018 -0.260 0.000 1.766 93 C CB -1.392 26.118 27.740 -0.383 0.000 1.924 93 C HN 0.352 nan 8.230 nan 0.000 0.509 94 F N 0.905 120.874 119.950 0.031 0.000 2.293 94 F HA -0.036 4.489 4.527 -0.004 0.000 0.297 94 F C 2.472 178.299 175.800 0.046 0.000 1.089 94 F CA 0.809 58.844 58.000 0.058 0.000 1.377 94 F CB -0.357 38.713 39.000 0.116 0.000 1.051 94 F HN 0.088 nan 8.300 nan 0.000 0.511 95 K N 0.964 121.471 120.400 0.179 0.000 2.147 95 K HA -0.120 4.191 4.320 -0.015 0.000 0.205 95 K C 1.051 177.696 176.600 0.075 0.000 1.049 95 K CA 1.433 57.786 56.287 0.111 0.000 0.936 95 K CB -0.035 32.503 32.500 0.063 0.000 0.722 95 K HN 0.368 nan 8.250 nan 0.000 0.446 96 Q N 0.000 119.834 119.800 0.057 0.000 2.315 96 Q HA 0.000 4.331 4.340 -0.015 0.000 0.214 96 Q CA 0.000 55.827 55.803 0.040 0.000 1.022 96 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 96 Q HN 0.000 nan 8.270 nan 0.000 0.481