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 3hhc_1_D DATA FIRST_RESID 14 DATA SEQUENCE PQELQAFKRA KDALEESLLL KDCKcRSRLF PRTWDLRQXX XXXXXXALEA DATA SEQUENCE ELALTLKVLE ATADTDPALG DVLDQPXXXX XXILSQLRAC IQXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXS PGcLEASVTF NLFRLLTRD 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.333 177.300 0.055 0.000 1.155 14 P CA 0.000 63.132 63.100 0.054 0.000 0.800 14 P CB 0.000 31.725 31.700 0.042 0.000 0.726 15 Q N 1.627 121.457 119.800 0.051 0.000 2.324 15 Q HA 0.397 4.737 4.340 -0.000 0.000 0.257 15 Q C 0.454 176.499 176.000 0.075 0.000 1.080 15 Q CA 0.555 56.388 55.803 0.049 0.000 0.907 15 Q CB 0.979 29.739 28.738 0.036 0.000 1.274 15 Q HN 0.244 nan 8.270 nan 0.000 0.434 16 E N 0.746 120.991 120.200 0.075 0.000 4.976 16 E HA -0.323 4.026 4.350 -0.000 0.000 0.222 16 E C 0.787 177.522 176.600 0.225 0.000 0.944 16 E CA 1.649 58.113 56.400 0.107 0.000 1.778 16 E CB -1.537 28.242 29.700 0.132 0.000 1.790 16 E HN 0.672 nan 8.360 nan 0.000 0.404 17 L N 0.409 121.763 121.223 0.219 0.000 2.141 17 L HA -0.184 4.155 4.340 -0.000 0.000 0.209 17 L C 2.623 179.643 176.870 0.250 0.000 1.094 17 L CA 1.706 56.709 54.840 0.273 0.000 0.763 17 L CB -0.307 41.846 42.059 0.156 0.000 0.908 17 L HN 0.156 nan 8.230 nan 0.000 0.437 18 Q N 0.441 120.332 119.800 0.151 0.000 2.167 18 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 18 Q C 2.110 178.160 176.000 0.083 0.000 0.970 18 Q CA 1.704 57.572 55.803 0.108 0.000 0.855 18 Q CB -0.116 28.663 28.738 0.067 0.000 0.911 18 Q HN 0.414 nan 8.270 nan 0.000 0.438 19 A N -1.124 121.723 122.820 0.044 0.000 2.066 19 A HA -0.006 4.314 4.320 -0.000 0.000 0.218 19 A C 1.701 179.231 177.584 -0.090 0.000 1.157 19 A CA 0.645 52.650 52.037 -0.054 0.000 0.670 19 A CB -0.614 18.305 19.000 -0.135 0.000 0.804 19 A HN 0.449 nan 8.150 nan 0.000 0.453 20 F N -0.106 119.864 119.950 0.034 0.000 2.187 20 F HA -0.049 4.478 4.527 -0.000 0.000 0.295 20 F C 2.288 178.123 175.800 0.058 0.000 1.091 20 F CA 1.511 59.538 58.000 0.045 0.000 1.308 20 F CB 0.040 39.074 39.000 0.056 0.000 1.030 20 F HN 0.115 nan 8.300 nan 0.000 0.487 21 K N 1.158 121.712 120.400 0.256 0.000 2.020 21 K HA -0.206 4.114 4.320 -0.000 0.000 0.212 21 K C 1.974 178.638 176.600 0.107 0.000 1.050 21 K CA 1.711 58.098 56.287 0.167 0.000 0.929 21 K CB -0.293 32.285 32.500 0.129 0.000 0.714 21 K HN 0.097 nan 8.250 nan 0.000 0.443 22 R N -0.260 120.284 120.500 0.074 0.000 2.105 22 R HA -0.080 4.259 4.340 -0.000 0.000 0.239 22 R C 2.389 178.711 176.300 0.038 0.000 1.135 22 R CA 1.234 57.359 56.100 0.041 0.000 0.967 22 R CB -0.568 29.742 30.300 0.016 0.000 0.861 22 R HN 0.306 nan 8.270 nan 0.000 0.442 23 A N 1.838 124.685 122.820 0.046 0.000 1.858 23 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 23 A C 2.122 179.742 177.584 0.059 0.000 1.190 23 A CA 1.586 53.648 52.037 0.042 0.000 0.617 23 A CB -0.471 18.558 19.000 0.047 0.000 0.827 23 A HN 0.248 nan 8.150 nan 0.000 0.443 24 K N -0.603 119.857 120.400 0.100 0.000 2.074 24 K HA -0.245 4.074 4.320 -0.000 0.000 0.209 24 K C 1.330 177.957 176.600 0.044 0.000 1.048 24 K CA 1.975 58.308 56.287 0.077 0.000 0.926 24 K CB -0.262 32.306 32.500 0.113 0.000 0.713 24 K HN 0.411 nan 8.250 nan 0.000 0.444 25 D N 0.103 120.532 120.400 0.048 0.000 2.117 25 D HA -0.095 4.544 4.640 -0.000 0.000 0.198 25 D C 1.745 178.057 176.300 0.021 0.000 0.982 25 D CA 1.315 55.335 54.000 0.034 0.000 0.828 25 D CB -0.209 40.611 40.800 0.034 0.000 0.967 25 D HN 0.353 nan 8.370 nan 0.000 0.464 26 A N 0.330 123.161 122.820 0.017 0.000 1.930 26 A HA -0.077 4.242 4.320 -0.000 0.000 0.217 26 A C 2.271 179.855 177.584 -0.000 0.000 1.175 26 A CA 0.821 52.863 52.037 0.007 0.000 0.627 26 A CB -0.616 18.386 19.000 0.004 0.000 0.815 26 A HN 0.188 nan 8.150 nan 0.000 0.443 27 L N -0.972 120.248 121.223 -0.005 0.000 2.044 27 L HA -0.150 4.190 4.340 -0.000 0.000 0.205 27 L C 2.618 179.466 176.870 -0.036 0.000 1.075 27 L CA 1.432 56.256 54.840 -0.027 0.000 0.747 27 L CB -0.642 41.392 42.059 -0.043 0.000 0.903 27 L HN 0.438 nan 8.230 nan 0.000 0.435 28 E N 0.148 120.333 120.200 -0.024 0.000 2.049 28 E HA -0.305 4.045 4.350 -0.000 0.000 0.198 28 E C 1.995 178.604 176.600 0.014 0.000 1.007 28 E CA 1.581 57.980 56.400 -0.002 0.000 0.809 28 E CB -0.071 29.652 29.700 0.039 0.000 0.749 28 E HN 0.286 nan 8.360 nan 0.000 0.450 29 E N 0.319 120.528 120.200 0.015 0.000 2.401 29 E HA -0.119 4.231 4.350 -0.000 0.000 0.199 29 E C 1.708 178.313 176.600 0.009 0.000 1.023 29 E CA 0.706 57.115 56.400 0.015 0.000 0.859 29 E CB -0.030 29.678 29.700 0.013 0.000 0.780 29 E HN 0.040 nan 8.360 nan 0.000 0.523 30 S N -1.433 114.268 115.700 0.000 0.000 2.524 30 S HA 0.153 4.623 4.470 -0.000 0.000 0.216 30 S C 1.390 175.988 174.600 -0.004 0.000 0.987 30 S CA -0.132 58.066 58.200 -0.004 0.000 0.909 30 S CB 0.056 63.250 63.200 -0.011 0.000 0.781 30 S HN 0.298 nan 8.310 nan 0.000 0.521 31 L N 0.640 121.861 121.223 -0.003 0.000 2.298 31 L HA 0.212 4.551 4.340 -0.000 0.000 0.209 31 L C 1.972 178.857 176.870 0.026 0.000 1.084 31 L CA 0.395 55.237 54.840 0.004 0.000 0.816 31 L CB -0.390 41.666 42.059 -0.004 0.000 0.967 31 L HN 0.276 nan 8.230 nan 0.000 0.460 32 L N 0.255 121.495 121.223 0.030 0.000 2.189 32 L HA -0.174 4.166 4.340 -0.000 0.000 0.214 32 L C 0.348 177.233 176.870 0.024 0.000 1.097 32 L CA 0.817 55.676 54.840 0.032 0.000 0.764 32 L CB -0.369 41.707 42.059 0.029 0.000 0.900 32 L HN 0.216 nan 8.230 nan 0.000 0.436 33 L N 0.670 121.904 121.223 0.017 0.000 2.302 33 L HA 0.280 4.620 4.340 -0.000 0.000 0.285 33 L C 0.206 177.083 176.870 0.013 0.000 1.090 33 L CA 0.121 54.969 54.840 0.013 0.000 0.866 33 L CB 0.201 42.266 42.059 0.009 0.000 1.244 33 L HN -0.006 nan 8.230 nan 0.000 0.435 34 K N 2.161 122.570 120.400 0.015 0.000 1.016 34 K HA -0.237 4.082 4.320 -0.000 0.000 0.786 34 K C -0.977 175.633 176.600 0.017 0.000 1.947 34 K CA 0.976 57.272 56.287 0.014 0.000 1.330 34 K CB -0.342 32.164 32.500 0.010 0.000 2.468 34 K HN 0.731 nan 8.250 nan 0.000 0.366 35 D N -1.596 118.813 120.400 0.015 0.000 4.549 35 D HA -0.117 4.522 4.640 -0.000 0.000 0.223 35 D C -0.471 175.844 176.300 0.024 0.000 1.439 35 D CA 0.851 54.861 54.000 0.017 0.000 1.047 35 D CB -1.218 39.591 40.800 0.014 0.000 0.481 35 D HN 0.715 nan 8.370 nan 0.000 0.223 36 C N 3.088 122.401 119.300 0.022 0.000 2.689 36 C HA 0.244 4.704 4.460 -0.000 0.000 0.409 36 C C 1.404 176.415 174.990 0.034 0.000 1.293 36 C CA -0.449 58.584 59.018 0.026 0.000 2.136 36 C CB 0.362 28.114 27.740 0.019 0.000 2.719 36 C HN 0.317 nan 8.230 nan 0.000 0.644 37 K N 0.609 121.035 120.400 0.043 0.000 2.362 37 K HA 0.358 4.678 4.320 -0.000 0.000 0.245 37 K C 0.272 176.899 176.600 0.044 0.000 1.040 37 K CA -0.315 56.006 56.287 0.058 0.000 0.961 37 K CB 0.304 32.849 32.500 0.075 0.000 1.252 37 K HN 0.790 nan 8.250 nan 0.000 0.503 38 c N 0.327 118.958 118.600 0.052 0.000 2.705 38 c HA 0.181 4.751 4.570 -0.000 0.000 0.348 38 c C 2.031 176.136 174.090 0.024 0.000 1.386 38 c CA -0.283 56.068 56.329 0.036 0.000 2.361 38 c CB -0.226 42.309 42.510 0.042 0.000 2.486 38 c HN 0.783 nan 8.230 nan 0.000 0.728 39 R N -0.391 120.118 120.500 0.015 0.000 2.365 39 R HA 0.210 4.549 4.340 -0.000 0.000 0.223 39 R C -0.297 176.006 176.300 0.005 0.000 0.899 39 R CA 0.413 56.519 56.100 0.009 0.000 1.059 39 R CB 0.281 30.584 30.300 0.005 0.000 1.086 39 R HN 0.812 nan 8.270 nan 0.000 0.522 40 S N -0.527 115.176 115.700 0.006 0.000 2.537 40 S HA 0.371 4.841 4.470 -0.000 0.000 0.271 40 S C -1.395 173.209 174.600 0.005 0.000 1.148 40 S CA -0.882 57.318 58.200 0.001 0.000 0.868 40 S CB 1.962 65.156 63.200 -0.010 0.000 1.115 40 S HN 0.158 nan 8.310 nan 0.000 0.461 41 R N 1.604 122.106 120.500 0.005 0.000 2.401 41 R HA 0.272 4.611 4.340 -0.000 0.000 0.299 41 R C 0.674 176.971 176.300 -0.005 0.000 1.064 41 R CA -0.115 55.994 56.100 0.015 0.000 1.000 41 R CB 0.144 30.457 30.300 0.022 0.000 0.973 41 R HN 0.549 nan 8.270 nan 0.000 0.438 42 L N 2.671 123.900 121.223 0.009 0.000 2.162 42 L HA 0.066 4.405 4.340 -0.000 0.000 0.205 42 L C 1.319 178.173 176.870 -0.026 0.000 1.086 42 L CA 0.896 55.724 54.840 -0.019 0.000 0.778 42 L CB 0.100 42.161 42.059 0.002 0.000 0.928 42 L HN 0.592 nan 8.230 nan 0.000 0.446 43 F N 1.034 121.010 119.950 0.044 0.000 2.449 43 F HA 0.605 5.132 4.527 -0.000 0.000 0.329 43 F C -2.363 173.526 175.800 0.149 0.000 1.245 43 F CA -2.421 55.643 58.000 0.106 0.000 1.193 43 F CB -0.963 38.125 39.000 0.146 0.000 1.425 43 F HN -0.130 nan 8.300 nan 0.000 0.544 44 P HA 0.240 nan 4.420 nan 0.000 0.271 44 P C 0.741 178.166 177.300 0.208 0.000 1.238 44 P CA -0.168 63.022 63.100 0.150 0.000 0.794 44 P CB 1.028 32.812 31.700 0.139 0.000 0.959 45 R N -0.127 120.456 120.500 0.139 0.000 2.254 45 R HA 0.028 4.368 4.340 -0.000 0.000 0.193 45 R C 1.682 178.042 176.300 0.100 0.000 0.929 45 R CA 1.080 57.244 56.100 0.108 0.000 1.038 45 R CB -0.907 29.427 30.300 0.057 0.000 1.009 45 R HN 0.650 nan 8.270 nan 0.000 0.512 46 T N -3.077 111.549 114.554 0.121 0.000 3.085 46 T HA -0.056 4.294 4.350 -0.000 0.000 0.263 46 T C 0.532 175.330 174.700 0.163 0.000 1.127 46 T CA -0.045 62.119 62.100 0.107 0.000 1.103 46 T CB -0.035 68.888 68.868 0.093 0.000 0.921 46 T HN 0.240 nan 8.240 nan 0.000 0.510 47 W N 1.578 122.882 121.300 0.006 0.000 2.529 47 W HA 0.639 5.299 4.660 -0.001 0.000 0.321 47 W C -1.513 175.011 176.519 0.008 0.000 1.047 47 W CA -0.959 56.390 57.345 0.007 0.000 1.216 47 W CB 1.401 30.866 29.460 0.007 0.000 1.357 47 W HN -0.136 nan 8.180 nan 0.000 0.489 48 D N 2.941 122.786 120.400 -0.924 0.000 2.477 48 D HA 0.255 4.894 4.640 -0.000 0.000 0.234 48 D C 0.551 176.073 176.300 -1.296 0.000 1.048 48 D CA -0.568 52.853 54.000 -0.963 0.000 0.959 48 D CB 2.223 42.767 40.800 -0.427 0.000 1.408 48 D HN 0.331 nan 8.370 nan 0.000 0.496 49 L N 1.041 121.747 121.223 -0.862 0.000 2.093 49 L HA 0.067 4.407 4.340 -0.000 0.000 0.208 49 L C 2.092 178.772 176.870 -0.316 0.000 1.085 49 L CA 1.346 55.869 54.840 -0.527 0.000 0.755 49 L CB -0.394 41.505 42.059 -0.267 0.000 0.904 49 L HN 0.362 nan 8.230 nan 0.000 0.435 50 R N -0.395 119.942 120.500 -0.271 0.000 2.346 50 R HA -0.025 4.315 4.340 -0.000 0.000 0.199 50 R C 0.636 176.849 176.300 -0.147 0.000 1.015 50 R CA -0.016 55.985 56.100 -0.165 0.000 1.058 50 R CB -0.263 29.959 30.300 -0.131 0.000 0.921 50 R HN 0.554 nan 8.270 nan 0.000 0.475 61 L N 0.716 121.991 121.223 0.086 0.000 2.201 61 L HA -0.066 4.274 4.340 -0.000 0.000 0.212 61 L C 2.302 179.202 176.870 0.051 0.000 1.105 61 L CA 2.319 57.201 54.840 0.070 0.000 0.775 61 L CB -0.114 41.967 42.059 0.038 0.000 0.913 61 L HN 0.849 nan 8.230 nan 0.000 0.440 62 E N 0.011 120.236 120.200 0.042 0.000 2.012 62 E HA -0.285 4.065 4.350 -0.000 0.000 0.197 62 E C 2.097 178.714 176.600 0.030 0.000 1.007 62 E CA 1.383 57.801 56.400 0.030 0.000 0.816 62 E CB -0.180 29.535 29.700 0.025 0.000 0.762 62 E HN 0.542 nan 8.360 nan 0.000 0.451 63 A N 0.612 123.450 122.820 0.030 0.000 2.024 63 A HA -0.245 4.074 4.320 -0.000 0.000 0.220 63 A C 1.968 179.567 177.584 0.024 0.000 1.164 63 A CA 1.905 53.954 52.037 0.021 0.000 0.643 63 A CB -0.595 18.412 19.000 0.013 0.000 0.806 63 A HN 0.386 nan 8.150 nan 0.000 0.451 64 E N -0.056 120.170 120.200 0.043 0.000 2.072 64 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 64 E C 1.807 178.430 176.600 0.040 0.000 0.985 64 E CA 1.103 57.535 56.400 0.052 0.000 0.801 64 E CB -0.273 29.482 29.700 0.091 0.000 0.750 64 E HN 0.600 nan 8.360 nan 0.000 0.452 65 L N -0.379 120.865 121.223 0.034 0.000 2.131 65 L HA 0.071 4.411 4.340 -0.000 0.000 0.206 65 L C 2.250 179.135 176.870 0.025 0.000 1.087 65 L CA 0.779 55.637 54.840 0.029 0.000 0.767 65 L CB -0.336 41.739 42.059 0.026 0.000 0.917 65 L HN 0.186 nan 8.230 nan 0.000 0.441 66 A N -0.662 122.171 122.820 0.021 0.000 2.225 66 A HA -0.134 4.186 4.320 -0.000 0.000 0.215 66 A C 2.124 179.717 177.584 0.014 0.000 1.164 66 A CA 1.253 53.300 52.037 0.016 0.000 0.710 66 A CB -0.292 18.715 19.000 0.013 0.000 0.780 66 A HN 0.444 nan 8.150 nan 0.000 0.473 67 L N -2.739 118.493 121.223 0.015 0.000 2.433 67 L HA 0.028 4.368 4.340 -0.000 0.000 0.200 67 L C 2.651 179.530 176.870 0.015 0.000 1.059 67 L CA 1.266 56.113 54.840 0.012 0.000 0.835 67 L CB -0.069 41.995 42.059 0.008 0.000 1.076 67 L HN 0.410 nan 8.230 nan 0.000 0.481 68 T N -0.134 114.433 114.554 0.022 0.000 2.708 68 T HA -0.210 4.140 4.350 -0.000 0.000 0.266 68 T C 1.824 176.542 174.700 0.030 0.000 1.037 68 T CA 1.840 63.956 62.100 0.027 0.000 1.146 68 T CB -0.133 68.755 68.868 0.035 0.000 0.865 68 T HN 0.177 nan 8.240 nan 0.000 0.435 69 L N 1.276 122.519 121.223 0.033 0.000 2.093 69 L HA 0.131 4.471 4.340 -0.000 0.000 0.208 69 L C 2.440 179.323 176.870 0.021 0.000 1.085 69 L CA 2.090 56.950 54.840 0.034 0.000 0.755 69 L CB -0.700 41.380 42.059 0.035 0.000 0.904 69 L HN 0.259 nan 8.230 nan 0.000 0.435 70 K N -1.224 119.186 120.400 0.016 0.000 2.097 70 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 70 K C 1.767 178.371 176.600 0.007 0.000 1.050 70 K CA 1.641 57.934 56.287 0.010 0.000 0.938 70 K CB -0.008 32.497 32.500 0.008 0.000 0.718 70 K HN 0.294 nan 8.250 nan 0.000 0.442 71 V N 1.722 121.640 119.914 0.007 0.000 2.407 71 V HA -0.177 3.943 4.120 -0.000 0.000 0.245 71 V C 2.222 178.316 176.094 0.000 0.000 1.041 71 V CA 1.277 63.578 62.300 0.002 0.000 1.040 71 V CB -0.283 31.540 31.823 -0.001 0.000 0.671 71 V HN 0.306 nan 8.190 nan 0.000 0.455 72 L N -0.358 120.869 121.223 0.006 0.000 2.265 72 L HA -0.113 4.227 4.340 -0.000 0.000 0.215 72 L C 2.619 179.491 176.870 0.004 0.000 1.117 72 L CA 1.038 55.882 54.840 0.007 0.000 0.782 72 L CB -0.547 41.525 42.059 0.021 0.000 0.914 72 L HN 0.364 nan 8.230 nan 0.000 0.441 73 E N 0.646 120.849 120.200 0.005 0.000 2.028 73 E HA -0.120 4.230 4.350 -0.000 0.000 0.190 73 E C 2.251 178.851 176.600 -0.001 0.000 0.984 73 E CA 1.352 57.753 56.400 0.002 0.000 0.800 73 E CB -0.063 29.639 29.700 0.004 0.000 0.758 73 E HN 0.417 nan 8.360 nan 0.000 0.448 74 A N 0.548 123.368 122.820 -0.001 0.000 2.209 74 A HA -0.043 4.277 4.320 -0.000 0.000 0.212 74 A C 2.070 179.651 177.584 -0.005 0.000 1.158 74 A CA 1.248 53.283 52.037 -0.003 0.000 0.742 74 A CB -0.252 18.747 19.000 -0.002 0.000 0.790 74 A HN 0.142 nan 8.150 nan 0.000 0.472 75 T N -0.891 113.659 114.554 -0.006 0.000 3.021 75 T HA 0.239 4.589 4.350 -0.000 0.000 0.245 75 T C 2.299 176.994 174.700 -0.008 0.000 1.028 75 T CA 0.800 62.895 62.100 -0.009 0.000 1.139 75 T CB -0.133 68.727 68.868 -0.012 0.000 0.884 75 T HN 0.495 nan 8.240 nan 0.000 0.457 76 A N 2.303 125.119 122.820 -0.007 0.000 1.902 76 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 76 A C 1.912 179.491 177.584 -0.007 0.000 1.181 76 A CA 1.678 53.711 52.037 -0.008 0.000 0.623 76 A CB -0.613 18.382 19.000 -0.008 0.000 0.818 76 A HN 0.348 nan 8.150 nan 0.000 0.443 77 D N -0.727 119.670 120.400 -0.006 0.000 2.264 77 D HA -0.059 4.581 4.640 -0.000 0.000 0.208 77 D C 1.724 178.021 176.300 -0.005 0.000 0.966 77 D CA 1.548 55.545 54.000 -0.005 0.000 0.864 77 D CB -0.500 40.298 40.800 -0.004 0.000 0.933 77 D HN 0.398 nan 8.370 nan 0.000 0.499 78 T N -0.201 114.350 114.554 -0.005 0.000 2.894 78 T HA -0.067 4.283 4.350 -0.000 0.000 0.258 78 T C 0.482 175.179 174.700 -0.005 0.000 1.043 78 T CA 0.719 62.816 62.100 -0.005 0.000 1.141 78 T CB 0.211 69.075 68.868 -0.005 0.000 0.873 78 T HN 0.006 nan 8.240 nan 0.000 0.449 79 D N 1.021 121.417 120.400 -0.006 0.000 2.620 79 D HA 0.379 5.019 4.640 -0.000 0.000 0.252 79 D C -2.624 173.672 176.300 -0.007 0.000 1.207 79 D CA -2.339 51.657 54.000 -0.006 0.000 0.884 79 D CB 1.905 42.702 40.800 -0.006 0.000 1.262 79 D HN -0.040 nan 8.370 nan 0.000 0.552 80 P HA 0.328 nan 4.420 nan 0.000 0.306 80 P C 0.425 177.721 177.300 -0.007 0.000 1.301 80 P CA 0.854 63.950 63.100 -0.007 0.000 0.744 80 P CB 0.401 32.098 31.700 -0.006 0.000 1.400 81 A N -2.135 120.681 122.820 -0.007 0.000 1.344 81 A HA -0.297 4.023 4.320 -0.000 0.000 0.222 81 A C 1.626 179.205 177.584 -0.009 0.000 0.364 81 A CA 2.177 54.210 52.037 -0.007 0.000 1.096 81 A CB -2.730 16.267 19.000 -0.005 0.000 1.468 81 A HN 0.401 nan 8.150 nan 0.000 0.722 82 L N 0.632 121.850 121.223 -0.009 0.000 2.201 82 L HA 0.104 4.444 4.340 -0.000 0.000 0.212 82 L C 2.737 179.598 176.870 -0.014 0.000 1.105 82 L CA 2.284 57.118 54.840 -0.011 0.000 0.775 82 L CB -0.944 41.110 42.059 -0.010 0.000 0.913 82 L HN 0.774 nan 8.230 nan 0.000 0.440 83 G N -1.199 107.593 108.800 -0.013 0.000 2.501 83 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.220 83 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.220 83 G C 1.420 176.309 174.900 -0.020 0.000 1.114 83 G CA 0.880 45.971 45.100 -0.016 0.000 0.757 83 G HN 0.376 nan 8.290 nan 0.000 0.559 84 D N 0.110 120.499 120.400 -0.019 0.000 2.162 84 D HA -0.056 4.584 4.640 -0.000 0.000 0.205 84 D C 2.686 178.969 176.300 -0.029 0.000 0.964 84 D CA 0.482 54.469 54.000 -0.022 0.000 0.847 84 D CB -0.085 40.705 40.800 -0.017 0.000 0.988 84 D HN 0.141 nan 8.370 nan 0.000 0.480 85 V N 0.772 120.671 119.914 -0.026 0.000 2.594 85 V HA -0.119 4.001 4.120 -0.000 0.000 0.253 85 V C 1.111 177.174 176.094 -0.051 0.000 1.069 85 V CA 0.754 63.034 62.300 -0.032 0.000 1.082 85 V CB -0.344 31.467 31.823 -0.020 0.000 0.680 85 V HN 0.072 nan 8.190 nan 0.000 0.469 86 L N -0.024 121.172 121.223 -0.046 0.000 2.387 86 L HA 0.517 4.857 4.340 -0.000 0.000 0.266 86 L C -0.539 176.295 176.870 -0.060 0.000 1.059 86 L CA 0.059 54.864 54.840 -0.059 0.000 0.801 86 L CB 1.062 43.100 42.059 -0.035 0.000 1.223 86 L HN 0.137 nan 8.230 nan 0.000 0.456 87 D N -0.977 119.379 120.400 -0.072 0.000 2.490 87 D HA 0.498 5.138 4.640 -0.000 0.000 0.232 87 D C -0.548 175.657 176.300 -0.158 0.000 1.053 87 D CA -0.677 53.267 54.000 -0.094 0.000 0.914 87 D CB 1.027 41.797 40.800 -0.049 0.000 1.431 87 D HN 0.237 nan 8.370 nan 0.000 0.483 88 Q N 0.379 120.020 119.800 -0.264 0.000 2.272 88 Q HA 0.386 4.726 4.340 -0.000 0.000 0.192 88 Q C -1.794 174.125 176.000 -0.135 0.000 1.059 88 Q CA -1.182 54.386 55.803 -0.393 0.000 1.084 88 Q CB -0.567 27.469 28.738 -1.169 0.000 1.139 88 Q HN 0.274 nan 8.270 nan 0.000 0.593 97 L N 1.317 122.559 121.223 0.030 0.000 7.382 97 L HA -0.145 4.195 4.340 -0.000 0.000 0.055 97 L C 0.503 177.385 176.870 0.020 0.000 1.434 97 L CA 2.184 57.037 54.840 0.022 0.000 1.563 97 L CB -1.856 40.215 42.059 0.020 0.000 2.813 97 L HN 1.569 nan 8.230 nan 0.000 1.135 98 S N -1.305 114.404 115.700 0.016 0.000 3.547 98 S HA -0.189 4.281 4.470 -0.000 0.000 0.832 98 S C 0.571 175.178 174.600 0.012 0.000 1.254 98 S CA 2.282 60.490 58.200 0.013 0.000 0.991 98 S CB -0.659 62.549 63.200 0.014 0.000 0.544 98 S HN 1.447 nan 8.310 nan 0.000 0.369 99 Q N -1.235 118.571 119.800 0.010 0.000 2.306 99 Q HA -0.355 3.984 4.340 -0.000 0.000 0.179 99 Q C 1.370 177.374 176.000 0.007 0.000 2.892 99 Q CA 2.301 58.109 55.803 0.008 0.000 0.250 99 Q CB -1.955 26.789 28.738 0.010 0.000 0.245 99 Q HN 1.294 nan 8.270 nan 0.000 0.415 100 L N -0.465 120.762 121.223 0.008 0.000 2.313 100 L HA 0.109 4.449 4.340 -0.000 0.000 0.214 100 L C 1.973 178.848 176.870 0.007 0.000 1.119 100 L CA 1.646 56.490 54.840 0.006 0.000 0.809 100 L CB -0.426 41.637 42.059 0.006 0.000 0.933 100 L HN 0.102 nan 8.230 nan 0.000 0.449 101 R N 1.077 121.582 120.500 0.008 0.000 2.193 101 R HA 0.002 4.342 4.340 -0.000 0.000 0.229 101 R C 2.279 178.583 176.300 0.007 0.000 1.110 101 R CA 1.049 57.154 56.100 0.009 0.000 0.988 101 R CB -0.657 29.648 30.300 0.009 0.000 0.871 101 R HN 0.577 nan 8.270 nan 0.000 0.458 102 A N 0.836 123.660 122.820 0.006 0.000 1.897 102 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 102 A C 2.230 179.817 177.584 0.005 0.000 1.181 102 A CA 1.037 53.077 52.037 0.005 0.000 0.620 102 A CB -0.582 18.420 19.000 0.004 0.000 0.821 102 A HN 0.439 nan 8.150 nan 0.000 0.443 103 C N 0.049 119.352 119.300 0.004 0.000 2.422 103 C HA 0.126 4.586 4.460 -0.000 0.000 0.286 103 C C 1.153 176.146 174.990 0.005 0.000 1.412 103 C CA -0.590 58.430 59.018 0.004 0.000 1.786 103 C CB -1.599 26.143 27.740 0.003 0.000 1.835 103 C HN 0.455 nan 8.230 nan 0.000 0.533 104 I N 2.245 122.818 120.570 0.006 0.000 2.517 104 I HA 0.085 4.255 4.170 -0.000 0.000 0.285 104 I C 0.226 176.347 176.117 0.007 0.000 1.106 104 I CA 0.982 62.286 61.300 0.008 0.000 1.402 104 I CB 0.103 38.109 38.000 0.009 0.000 1.399 104 I HN 0.403 nan 8.210 nan 0.000 0.535 134 P HA 0.018 nan 4.420 nan 0.000 0.213 134 P C 1.853 179.152 177.300 -0.002 0.000 1.170 134 P CA 2.231 65.330 63.100 -0.001 0.000 0.902 134 P CB -0.503 31.195 31.700 -0.002 0.000 0.789 135 G N -0.680 108.121 108.800 0.001 0.000 2.469 135 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.219 135 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.219 135 G C 1.906 176.811 174.900 0.009 0.000 1.150 135 G CA 1.179 46.280 45.100 0.002 0.000 0.763 135 G HN 0.397 nan 8.290 nan 0.000 0.561 136 c N 0.263 118.874 118.600 0.018 0.000 2.432 136 c HA 0.113 4.683 4.570 -0.000 0.000 0.277 136 c C 2.934 177.038 174.090 0.023 0.000 1.249 136 c CA 1.042 57.389 56.329 0.031 0.000 1.725 136 c CB -1.171 41.356 42.510 0.027 0.000 2.028 136 c HN 0.394 nan 8.230 nan 0.000 0.477 137 L N 0.689 121.918 121.223 0.009 0.000 2.191 137 L HA -0.110 4.230 4.340 -0.000 0.000 0.212 137 L C 2.774 179.638 176.870 -0.010 0.000 1.103 137 L CA 2.060 56.902 54.840 0.004 0.000 0.769 137 L CB -0.756 41.303 42.059 -0.000 0.000 0.908 137 L HN 0.568 nan 8.230 nan 0.000 0.438 138 E N 0.275 120.460 120.200 -0.025 0.000 2.051 138 E HA -0.169 4.181 4.350 -0.000 0.000 0.189 138 E C 2.291 178.819 176.600 -0.120 0.000 0.979 138 E CA 0.891 57.257 56.400 -0.056 0.000 0.803 138 E CB 0.042 29.710 29.700 -0.054 0.000 0.761 138 E HN 0.404 nan 8.360 nan 0.000 0.451 139 A N 0.882 123.626 122.820 -0.127 0.000 1.883 139 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 139 A C 2.389 179.834 177.584 -0.230 0.000 1.186 139 A CA 2.081 53.945 52.037 -0.288 0.000 0.624 139 A CB -0.755 18.244 19.000 -0.002 0.000 0.822 139 A HN 0.310 nan 8.150 nan 0.000 0.444 140 S N -0.303 115.416 115.700 0.032 0.000 2.351 140 S HA -0.203 4.267 4.470 -0.000 0.000 0.220 140 S C 2.043 176.684 174.600 0.068 0.000 1.035 140 S CA 2.008 60.283 58.200 0.125 0.000 1.031 140 S CB -1.148 62.105 63.200 0.089 0.000 0.928 140 S HN 1.037 nan 8.310 nan 0.000 0.433 141 V N 0.424 120.344 119.914 0.010 0.000 2.594 141 V HA -0.141 3.979 4.120 -0.000 0.000 0.253 141 V C 1.928 178.016 176.094 -0.010 0.000 1.069 141 V CA 2.091 64.399 62.300 0.013 0.000 1.082 141 V CB -1.684 30.142 31.823 0.005 0.000 0.680 141 V HN 0.400 nan 8.190 nan 0.000 0.469 142 T N 0.681 115.167 114.554 -0.113 0.000 2.770 142 T HA 0.071 4.420 4.350 -0.000 0.000 0.258 142 T C 1.548 176.188 174.700 -0.100 0.000 1.039 142 T CA 1.884 63.880 62.100 -0.173 0.000 1.143 142 T CB -0.483 68.160 68.868 -0.376 0.000 0.866 142 T HN 0.552 nan 8.240 nan 0.000 0.428 143 F N 1.749 121.730 119.950 0.052 0.000 2.216 143 F HA -0.050 4.477 4.527 -0.000 0.000 0.300 143 F C 2.370 178.213 175.800 0.072 0.000 1.085 143 F CA 0.595 58.625 58.000 0.050 0.000 1.326 143 F CB -0.222 38.800 39.000 0.037 0.000 1.027 143 F HN 0.152 nan 8.300 nan 0.000 0.497 144 N N 0.384 119.221 118.700 0.228 0.000 2.299 144 N HA -0.014 4.726 4.740 -0.000 0.000 0.187 144 N C 1.640 177.227 175.510 0.129 0.000 1.099 144 N CA 0.131 53.288 53.050 0.178 0.000 0.867 144 N CB -0.086 38.495 38.487 0.157 0.000 0.974 144 N HN 0.269 nan 8.380 nan 0.000 0.477 145 L N -0.449 120.837 121.223 0.105 0.000 2.013 145 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 145 L C 1.839 178.716 176.870 0.011 0.000 1.073 145 L CA 1.477 56.346 54.840 0.049 0.000 0.753 145 L CB -0.427 41.669 42.059 0.061 0.000 0.890 145 L HN 0.212 nan 8.230 nan 0.000 0.432 146 F N 0.715 120.631 119.950 -0.056 0.000 2.102 146 F HA -0.266 4.261 4.527 -0.000 0.000 0.298 146 F C 2.783 178.540 175.800 -0.071 0.000 1.105 146 F CA 1.869 59.818 58.000 -0.086 0.000 1.239 146 F CB -0.305 38.677 39.000 -0.029 0.000 0.991 146 F HN -0.050 nan 8.300 nan 0.000 0.474 147 R N 0.392 121.021 120.500 0.215 0.000 2.249 147 R HA -0.167 4.173 4.340 -0.000 0.000 0.230 147 R C 2.149 178.432 176.300 -0.028 0.000 1.121 147 R CA 1.437 57.605 56.100 0.112 0.000 0.997 147 R CB -0.421 29.970 30.300 0.151 0.000 0.867 147 R HN 0.574 nan 8.270 nan 0.000 0.465 148 L N -0.120 121.067 121.223 -0.059 0.000 2.249 148 L HA 0.091 4.431 4.340 -0.000 0.000 0.207 148 L C 1.243 178.010 176.870 -0.171 0.000 1.090 148 L CA 0.655 55.449 54.840 -0.078 0.000 0.802 148 L CB 0.227 42.264 42.059 -0.036 0.000 0.947 148 L HN 0.183 nan 8.230 nan 0.000 0.453 149 L N -0.520 120.521 121.223 -0.303 0.000 2.611 149 L HA 0.114 4.454 4.340 -0.000 0.000 0.229 149 L C 1.397 178.008 176.870 -0.432 0.000 1.137 149 L CA 0.635 55.238 54.840 -0.394 0.000 0.901 149 L CB -0.417 41.269 42.059 -0.622 0.000 1.098 149 L HN 0.435 nan 8.230 nan 0.000 0.456 150 T N -5.216 109.088 114.554 -0.416 0.000 3.550 150 T HA 0.008 4.358 4.350 -0.000 0.000 0.261 150 T C 1.651 176.232 174.700 -0.200 0.000 0.990 150 T CA -0.290 61.586 62.100 -0.374 0.000 1.142 150 T CB -0.058 68.433 68.868 -0.628 0.000 1.173 150 T HN -0.075 nan 8.240 nan 0.000 0.405 151 R N 2.574 122.982 120.500 -0.154 0.000 2.235 151 R HA 0.220 4.559 4.340 -0.000 0.000 0.213 151 R C -0.451 175.797 176.300 -0.087 0.000 1.059 151 R CA 0.910 56.960 56.100 -0.083 0.000 0.997 151 R CB -0.527 29.751 30.300 -0.037 0.000 0.884 151 R HN 0.495 nan 8.270 nan 0.000 0.462 152 D N 0.000 120.342 120.400 -0.097 0.000 6.856 152 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 152 D CA 0.000 53.956 54.000 -0.074 0.000 0.868 152 D CB 0.000 40.773 40.800 -0.045 0.000 0.688 152 D HN 0.000 nan 8.370 nan 0.000 0.683