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 3l8r_1_F DATA FIRST_RESID 1 DATA SEQUENCE MNTEELQVAA FEIILNSGNA RSIVHEAFDA MREKNYILAE QKLQEANDEL DATA SEQUENCE LKAHQAQTDL LQEYASGTEI KIEIIMVHAQ DHLMTTMTLR EVAIEMLELY DATA SEQUENCE KK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.029 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 N N -0.629 118.087 118.700 0.027 0.000 2.525 2 N HA 0.439 5.179 4.740 -0.000 0.000 0.288 2 N C 0.366 175.894 175.510 0.029 0.000 1.242 2 N CA -0.506 52.559 53.050 0.026 0.000 0.905 2 N CB 0.502 39.001 38.487 0.021 0.000 1.258 2 N HN 0.607 nan 8.380 nan 0.000 0.551 3 T N -0.832 113.739 114.554 0.029 0.000 2.721 3 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 3 T C 0.965 175.690 174.700 0.041 0.000 1.038 3 T CA 2.094 64.215 62.100 0.034 0.000 1.145 3 T CB -0.255 68.631 68.868 0.031 0.000 0.858 3 T HN 0.566 nan 8.240 nan 0.000 0.459 4 E N 0.754 120.974 120.200 0.033 0.000 2.028 4 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 4 E C 2.246 178.869 176.600 0.039 0.000 0.988 4 E CA 1.622 58.041 56.400 0.032 0.000 0.799 4 E CB -0.225 29.486 29.700 0.020 0.000 0.755 4 E HN 0.851 nan 8.360 nan 0.000 0.447 5 E N 0.362 120.583 120.200 0.035 0.000 2.204 5 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 5 E C 2.008 178.636 176.600 0.048 0.000 0.989 5 E CA 0.687 57.110 56.400 0.038 0.000 0.824 5 E CB -0.248 29.471 29.700 0.030 0.000 0.756 5 E HN 0.163 nan 8.360 nan 0.000 0.477 6 L N 1.045 122.297 121.223 0.049 0.000 2.056 6 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 6 L C 2.596 179.512 176.870 0.076 0.000 1.078 6 L CA 1.700 56.571 54.840 0.052 0.000 0.749 6 L CB -0.140 41.946 42.059 0.044 0.000 0.901 6 L HN 0.135 nan 8.230 nan 0.000 0.433 7 Q N -1.789 118.071 119.800 0.100 0.000 2.167 7 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 7 Q C 2.289 178.439 176.000 0.249 0.000 0.970 7 Q CA 1.416 57.327 55.803 0.181 0.000 0.855 7 Q CB -0.266 28.583 28.738 0.185 0.000 0.911 7 Q HN 0.435 nan 8.270 nan 0.000 0.438 8 V N 0.807 120.811 119.914 0.151 0.000 2.379 8 V HA -0.168 3.952 4.120 -0.000 0.000 0.245 8 V C 2.152 178.327 176.094 0.134 0.000 1.044 8 V CA 1.707 64.091 62.300 0.139 0.000 1.036 8 V CB -0.521 31.341 31.823 0.065 0.000 0.664 8 V HN 0.377 nan 8.190 nan 0.000 0.453 9 A N 0.248 123.121 122.820 0.090 0.000 1.903 9 A HA -0.226 4.093 4.320 -0.000 0.000 0.219 9 A C 2.451 180.068 177.584 0.055 0.000 1.191 9 A CA 2.772 54.846 52.037 0.061 0.000 0.638 9 A CB -1.247 17.777 19.000 0.041 0.000 0.823 9 A HN 0.870 nan 8.150 nan 0.000 0.451 10 A N -1.441 121.412 122.820 0.055 0.000 1.883 10 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 10 A C 2.021 179.564 177.584 -0.067 0.000 1.186 10 A CA 1.709 53.730 52.037 -0.026 0.000 0.624 10 A CB -0.785 18.177 19.000 -0.063 0.000 0.822 10 A HN 0.495 nan 8.150 nan 0.000 0.444 11 F N -0.387 119.564 119.950 0.001 0.000 2.206 11 F HA -0.052 4.475 4.527 -0.000 0.000 0.298 11 F C 2.311 178.103 175.800 -0.014 0.000 1.090 11 F CA 1.557 59.553 58.000 -0.007 0.000 1.323 11 F CB -0.269 38.729 39.000 -0.004 0.000 1.028 11 F HN 0.390 nan 8.300 nan 0.000 0.492 12 E N 0.855 121.161 120.200 0.176 0.000 2.049 12 E HA -0.243 4.107 4.350 -0.000 0.000 0.198 12 E C 2.169 178.796 176.600 0.046 0.000 1.007 12 E CA 1.975 58.431 56.400 0.093 0.000 0.809 12 E CB -0.324 29.419 29.700 0.071 0.000 0.749 12 E HN 0.413 nan 8.360 nan 0.000 0.450 13 I N 0.264 120.843 120.570 0.015 0.000 2.163 13 I HA -0.265 3.905 4.170 -0.000 0.000 0.240 13 I C 2.343 178.432 176.117 -0.048 0.000 1.081 13 I CA 0.965 62.256 61.300 -0.015 0.000 1.353 13 I CB -0.236 37.743 38.000 -0.034 0.000 1.054 13 I HN 0.208 nan 8.210 nan 0.000 0.407 14 I N 0.398 120.900 120.570 -0.114 0.000 2.091 14 I HA -0.360 3.810 4.170 -0.000 0.000 0.239 14 I C 2.508 178.542 176.117 -0.138 0.000 1.061 14 I CA 1.739 62.907 61.300 -0.220 0.000 1.317 14 I CB -0.430 37.370 38.000 -0.333 0.000 1.031 14 I HN 0.160 nan 8.210 nan 0.000 0.401 15 L N 0.403 121.609 121.223 -0.028 0.000 2.013 15 L HA -0.288 4.052 4.340 -0.000 0.000 0.212 15 L C 2.114 178.993 176.870 0.014 0.000 1.073 15 L CA 2.221 57.070 54.840 0.015 0.000 0.753 15 L CB -0.757 41.344 42.059 0.070 0.000 0.890 15 L HN 0.291 nan 8.230 nan 0.000 0.432 16 N N -1.796 116.916 118.700 0.021 0.000 2.244 16 N HA -0.140 4.600 4.740 -0.000 0.000 0.183 16 N C 1.901 177.434 175.510 0.038 0.000 1.016 16 N CA 0.989 54.057 53.050 0.030 0.000 0.866 16 N CB 0.030 38.537 38.487 0.033 0.000 0.980 16 N HN 0.147 nan 8.380 nan 0.000 0.430 17 S N -0.291 115.432 115.700 0.037 0.000 2.357 17 S HA -0.022 4.448 4.470 -0.000 0.000 0.221 17 S C 2.083 176.759 174.600 0.126 0.000 1.031 17 S CA 1.015 59.265 58.200 0.083 0.000 0.982 17 S CB -0.552 62.715 63.200 0.111 0.000 0.853 17 S HN 0.524 nan 8.310 nan 0.000 0.458 18 G N 1.884 110.731 108.800 0.079 0.000 2.476 18 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.218 18 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.218 18 G C 1.365 176.325 174.900 0.100 0.000 1.164 18 G CA 1.505 46.664 45.100 0.100 0.000 0.768 18 G HN 0.541 nan 8.290 nan 0.000 0.560 19 N N 1.177 119.916 118.700 0.065 0.000 2.106 19 N HA 0.026 4.766 4.740 -0.000 0.000 0.188 19 N C 2.428 177.975 175.510 0.062 0.000 1.029 19 N CA 1.740 54.825 53.050 0.059 0.000 0.848 19 N CB -0.555 37.957 38.487 0.042 0.000 1.007 19 N HN 0.246 nan 8.380 nan 0.000 0.423 20 A N 0.669 123.523 122.820 0.056 0.000 1.940 20 A HA -0.169 4.150 4.320 -0.000 0.000 0.219 20 A C 2.304 179.920 177.584 0.053 0.000 1.176 20 A CA 1.431 53.494 52.037 0.043 0.000 0.631 20 A CB -0.666 18.357 19.000 0.037 0.000 0.814 20 A HN 0.386 nan 8.150 nan 0.000 0.446 21 R N 0.088 120.644 120.500 0.093 0.000 2.062 21 R HA -0.133 4.207 4.340 -0.000 0.000 0.231 21 R C 2.633 179.050 176.300 0.195 0.000 1.136 21 R CA 1.881 58.057 56.100 0.128 0.000 0.948 21 R CB -0.311 30.096 30.300 0.179 0.000 0.845 21 R HN 0.696 nan 8.270 nan 0.000 0.430 22 S N 0.248 116.061 115.700 0.188 0.000 2.400 22 S HA -0.145 4.325 4.470 -0.000 0.000 0.232 22 S C 2.004 176.689 174.600 0.143 0.000 1.025 22 S CA 1.175 59.490 58.200 0.192 0.000 0.993 22 S CB -0.467 62.804 63.200 0.118 0.000 0.808 22 S HN 0.329 nan 8.310 nan 0.000 0.478 23 I N 1.149 121.768 120.570 0.081 0.000 2.252 23 I HA -0.100 4.070 4.170 -0.000 0.000 0.245 23 I C 2.439 178.559 176.117 0.005 0.000 1.102 23 I CA 0.835 62.158 61.300 0.038 0.000 1.385 23 I CB -0.370 37.639 38.000 0.014 0.000 1.064 23 I HN 0.203 nan 8.210 nan 0.000 0.414 24 V N 0.405 120.301 119.914 -0.030 0.000 2.407 24 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 24 V C 2.472 178.472 176.094 -0.157 0.000 1.055 24 V CA 1.794 63.998 62.300 -0.161 0.000 1.049 24 V CB -0.951 30.753 31.823 -0.200 0.000 0.662 24 V HN 0.447 nan 8.190 nan 0.000 0.455 25 H N 0.207 119.339 119.070 0.104 0.000 2.387 25 H HA -0.135 4.421 4.556 -0.000 0.000 0.299 25 H C 2.400 177.802 175.328 0.122 0.000 1.090 25 H CA 1.753 57.924 56.048 0.206 0.000 1.332 25 H CB 0.031 29.894 29.762 0.167 0.000 1.386 25 H HN 0.592 nan 8.280 nan 0.000 0.516 26 E N 0.396 120.681 120.200 0.143 0.000 2.077 26 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 26 E C 2.446 179.056 176.600 0.017 0.000 0.989 26 E CA 0.790 57.235 56.400 0.075 0.000 0.800 26 E CB 0.003 29.728 29.700 0.042 0.000 0.746 26 E HN 0.389 nan 8.360 nan 0.000 0.452 27 A N 0.728 123.509 122.820 -0.065 0.000 1.933 27 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 27 A C 1.840 179.333 177.584 -0.151 0.000 1.175 27 A CA 1.122 53.070 52.037 -0.149 0.000 0.628 27 A CB -0.646 18.200 19.000 -0.255 0.000 0.814 27 A HN 0.148 nan 8.150 nan 0.000 0.444 28 F N 0.864 120.799 119.950 -0.026 0.000 2.102 28 F HA -0.150 4.377 4.527 0.000 0.000 0.298 28 F C 2.143 177.930 175.800 -0.021 0.000 1.105 28 F CA 1.627 59.617 58.000 -0.016 0.000 1.239 28 F CB -0.545 38.481 39.000 0.042 0.000 0.991 28 F HN 0.230 nan 8.300 nan 0.000 0.474 29 D N 0.021 120.539 120.400 0.197 0.000 2.123 29 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 29 D C 2.355 178.672 176.300 0.029 0.000 0.992 29 D CA 1.470 55.536 54.000 0.110 0.000 0.833 29 D CB -0.689 40.169 40.800 0.095 0.000 0.954 29 D HN 0.249 nan 8.370 nan 0.000 0.455 30 A N 0.674 123.491 122.820 -0.004 0.000 1.933 30 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 30 A C 2.286 179.806 177.584 -0.106 0.000 1.175 30 A CA 1.322 53.328 52.037 -0.051 0.000 0.628 30 A CB -0.534 18.436 19.000 -0.050 0.000 0.814 30 A HN 0.155 nan 8.150 nan 0.000 0.444 31 M N -1.065 118.444 119.600 -0.152 0.000 2.117 31 M HA -0.163 4.317 4.480 -0.000 0.000 0.262 31 M C 2.364 178.386 176.300 -0.463 0.000 1.065 31 M CA 1.593 56.658 55.300 -0.391 0.000 1.114 31 M CB -0.321 31.816 32.600 -0.772 0.000 1.361 31 M HN 0.368 nan 8.290 nan 0.000 0.408 32 R N 0.063 120.453 120.500 -0.183 0.000 2.105 32 R HA -0.114 4.226 4.340 -0.000 0.000 0.239 32 R C 1.642 177.985 176.300 0.071 0.000 1.135 32 R CA 0.925 57.083 56.100 0.096 0.000 0.967 32 R CB -0.378 30.008 30.300 0.143 0.000 0.861 32 R HN 0.395 nan 8.270 nan 0.000 0.442 33 E N 0.467 120.652 120.200 -0.024 0.000 2.502 33 E HA -0.047 4.303 4.350 -0.000 0.000 0.194 33 E C 0.375 176.895 176.600 -0.134 0.000 1.062 33 E CA 0.155 56.526 56.400 -0.049 0.000 0.867 33 E CB 0.244 29.913 29.700 -0.053 0.000 0.888 33 E HN 0.208 nan 8.360 nan 0.000 0.510 34 K N 0.273 120.530 120.400 -0.238 0.000 3.467 34 K HA -0.128 4.192 4.320 -0.000 0.000 0.309 34 K C -0.573 175.522 176.600 -0.841 0.000 1.350 34 K CA 0.415 56.327 56.287 -0.625 0.000 0.934 34 K CB -1.325 30.972 32.500 -0.339 0.000 1.312 34 K HN 0.224 nan 8.250 nan 0.000 0.461 35 N N 1.524 119.945 118.700 -0.465 0.000 2.968 35 N HA 0.032 4.772 4.740 -0.000 0.000 0.271 35 N C 0.057 175.456 175.510 -0.184 0.000 1.174 35 N CA -0.143 52.731 53.050 -0.294 0.000 1.096 35 N CB 0.150 38.551 38.487 -0.144 0.000 1.403 35 N HN 0.156 nan 8.380 nan 0.000 0.522 36 Y N 0.465 120.733 120.300 -0.052 0.000 2.439 36 Y HA 0.014 4.564 4.550 -0.000 0.000 0.292 36 Y C 1.946 177.816 175.900 -0.049 0.000 1.130 36 Y CA 0.039 58.105 58.100 -0.058 0.000 1.254 36 Y CB -0.169 38.276 38.460 -0.025 0.000 1.000 36 Y HN 0.404 nan 8.280 nan 0.000 0.554 37 I N -1.383 119.232 120.570 0.075 0.000 2.333 37 I HA -0.213 3.957 4.170 -0.000 0.000 0.246 37 I C 2.240 178.360 176.117 0.006 0.000 1.106 37 I CA 0.561 61.882 61.300 0.034 0.000 1.411 37 I CB -0.349 37.661 38.000 0.017 0.000 1.082 37 I HN 0.113 nan 8.210 nan 0.000 0.420 38 L N 1.259 122.475 121.223 -0.013 0.000 2.012 38 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 38 L C 2.554 179.408 176.870 -0.027 0.000 1.073 38 L CA 2.248 57.074 54.840 -0.024 0.000 0.748 38 L CB -0.756 41.282 42.059 -0.036 0.000 0.891 38 L HN 0.227 nan 8.230 nan 0.000 0.431 39 A N -1.029 121.778 122.820 -0.020 0.000 1.877 39 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 39 A C 2.196 179.746 177.584 -0.056 0.000 1.186 39 A CA 1.665 53.674 52.037 -0.047 0.000 0.620 39 A CB -0.774 18.205 19.000 -0.035 0.000 0.822 39 A HN 0.532 nan 8.150 nan 0.000 0.443 40 E N -0.900 119.285 120.200 -0.024 0.000 2.136 40 E HA -0.276 4.074 4.350 -0.000 0.000 0.202 40 E C 2.296 178.873 176.600 -0.038 0.000 1.019 40 E CA 1.828 58.210 56.400 -0.030 0.000 0.819 40 E CB -0.062 29.634 29.700 -0.008 0.000 0.739 40 E HN 0.683 nan 8.360 nan 0.000 0.458 41 Q N 0.332 120.113 119.800 -0.031 0.000 2.089 41 Q HA -0.138 4.202 4.340 -0.000 0.000 0.195 41 Q C 1.907 177.885 176.000 -0.037 0.000 0.963 41 Q CA 1.155 56.940 55.803 -0.029 0.000 0.834 41 Q CB 0.051 28.777 28.738 -0.021 0.000 0.906 41 Q HN -0.015 nan 8.270 nan 0.000 0.452 42 K N 0.672 121.045 120.400 -0.044 0.000 2.103 42 K HA -0.060 4.259 4.320 -0.000 0.000 0.207 42 K C 2.108 178.667 176.600 -0.067 0.000 1.048 42 K CA 0.882 57.139 56.287 -0.049 0.000 0.930 42 K CB -0.315 32.153 32.500 -0.052 0.000 0.716 42 K HN 0.207 nan 8.250 nan 0.000 0.444 43 L N 0.370 121.540 121.223 -0.089 0.000 2.191 43 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 43 L C 2.397 179.225 176.870 -0.069 0.000 1.103 43 L CA 1.024 55.803 54.840 -0.101 0.000 0.769 43 L CB -0.297 41.690 42.059 -0.120 0.000 0.908 43 L HN 0.297 nan 8.230 nan 0.000 0.438 44 Q N -0.131 119.637 119.800 -0.052 0.000 2.049 44 Q HA -0.188 4.151 4.340 -0.000 0.000 0.198 44 Q C 2.053 178.034 176.000 -0.032 0.000 0.971 44 Q CA 1.216 56.996 55.803 -0.039 0.000 0.833 44 Q CB -0.061 28.658 28.738 -0.031 0.000 0.896 44 Q HN 0.528 nan 8.270 nan 0.000 0.434 45 E N 0.482 120.665 120.200 -0.028 0.000 2.086 45 E HA -0.222 4.128 4.350 -0.000 0.000 0.200 45 E C 1.866 178.455 176.600 -0.018 0.000 1.012 45 E CA 1.235 57.623 56.400 -0.019 0.000 0.812 45 E CB -0.044 29.646 29.700 -0.017 0.000 0.743 45 E HN 0.312 nan 8.360 nan 0.000 0.453 46 A N 1.207 124.011 122.820 -0.027 0.000 1.933 46 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 46 A C 1.899 179.471 177.584 -0.021 0.000 1.175 46 A CA 1.661 53.684 52.037 -0.023 0.000 0.628 46 A CB -0.583 18.390 19.000 -0.044 0.000 0.814 46 A HN 0.175 nan 8.150 nan 0.000 0.444 47 N N 0.978 119.659 118.700 -0.031 0.000 2.069 47 N HA -0.188 4.552 4.740 -0.000 0.000 0.191 47 N C 1.150 176.648 175.510 -0.019 0.000 1.031 47 N CA 2.023 55.056 53.050 -0.030 0.000 0.852 47 N CB -0.376 38.087 38.487 -0.040 0.000 1.018 47 N HN 0.697 nan 8.380 nan 0.000 0.423 48 D N -0.874 119.517 120.400 -0.015 0.000 2.317 48 D HA -0.055 4.585 4.640 -0.000 0.000 0.211 48 D C 1.319 177.621 176.300 0.004 0.000 0.966 48 D CA 0.568 54.564 54.000 -0.008 0.000 0.876 48 D CB -0.171 40.624 40.800 -0.009 0.000 0.927 48 D HN 0.157 nan 8.370 nan 0.000 0.519 49 E N 0.166 120.371 120.200 0.008 0.000 2.107 49 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 49 E C 1.904 178.522 176.600 0.029 0.000 0.982 49 E CA 0.313 56.724 56.400 0.018 0.000 0.809 49 E CB -0.318 29.394 29.700 0.020 0.000 0.756 49 E HN 0.279 nan 8.360 nan 0.000 0.459 50 L N 0.295 121.535 121.223 0.028 0.000 2.093 50 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 50 L C 2.090 179.004 176.870 0.074 0.000 1.085 50 L CA 0.956 55.826 54.840 0.049 0.000 0.755 50 L CB -0.611 41.471 42.059 0.039 0.000 0.904 50 L HN 0.098 nan 8.230 nan 0.000 0.435 51 L N -0.615 120.631 121.223 0.038 0.000 2.187 51 L HA -0.237 4.103 4.340 -0.000 0.000 0.213 51 L C 2.434 179.349 176.870 0.075 0.000 1.100 51 L CA 1.480 56.343 54.840 0.038 0.000 0.765 51 L CB -0.914 41.138 42.059 -0.012 0.000 0.904 51 L HN 0.255 nan 8.230 nan 0.000 0.437 52 K N -0.791 119.642 120.400 0.056 0.000 1.973 52 K HA -0.186 4.134 4.320 -0.000 0.000 0.212 52 K C 2.131 178.771 176.600 0.066 0.000 1.047 52 K CA 1.547 57.865 56.287 0.052 0.000 0.937 52 K CB -0.289 32.234 32.500 0.039 0.000 0.721 52 K HN 0.284 nan 8.250 nan 0.000 0.440 53 A N 0.205 123.064 122.820 0.065 0.000 1.917 53 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 53 A C 1.940 179.556 177.584 0.054 0.000 1.182 53 A CA 2.125 54.192 52.037 0.049 0.000 0.633 53 A CB -0.968 18.058 19.000 0.043 0.000 0.819 53 A HN 0.553 nan 8.150 nan 0.000 0.448 54 H N -1.398 117.675 119.070 0.005 0.000 2.321 54 H HA -0.153 4.403 4.556 -0.000 0.000 0.300 54 H C 2.321 177.652 175.328 0.006 0.000 1.087 54 H CA 2.055 58.105 56.048 0.003 0.000 1.319 54 H CB 0.027 29.790 29.762 0.001 0.000 1.379 54 H HN 0.508 nan 8.280 nan 0.000 0.501 55 Q N 0.422 120.322 119.800 0.166 0.000 2.050 55 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 55 Q C 2.396 178.428 176.000 0.054 0.000 0.980 55 Q CA 1.806 57.673 55.803 0.106 0.000 0.840 55 Q CB -0.679 28.104 28.738 0.074 0.000 0.898 55 Q HN 0.543 nan 8.270 nan 0.000 0.424 56 A N 0.298 123.140 122.820 0.038 0.000 1.917 56 A HA -0.322 3.998 4.320 -0.000 0.000 0.219 56 A C 2.091 179.672 177.584 -0.005 0.000 1.182 56 A CA 2.021 54.069 52.037 0.018 0.000 0.633 56 A CB -0.878 18.133 19.000 0.018 0.000 0.819 56 A HN 0.639 nan 8.150 nan 0.000 0.448 57 Q N -1.040 118.733 119.800 -0.044 0.000 2.046 57 Q HA -0.152 4.187 4.340 -0.000 0.000 0.200 57 Q C 2.064 178.025 176.000 -0.065 0.000 0.975 57 Q CA 2.118 57.868 55.803 -0.087 0.000 0.836 57 Q CB -0.314 28.313 28.738 -0.185 0.000 0.896 57 Q HN 0.606 nan 8.270 nan 0.000 0.428 58 T N 1.494 116.020 114.554 -0.048 0.000 2.720 58 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 58 T C 1.127 175.842 174.700 0.024 0.000 1.037 58 T CA 1.377 63.481 62.100 0.007 0.000 1.144 58 T CB -0.430 68.480 68.868 0.071 0.000 0.864 58 T HN 0.386 nan 8.240 nan 0.000 0.444 59 D N 1.260 121.676 120.400 0.026 0.000 2.116 59 D HA -0.068 4.572 4.640 -0.000 0.000 0.193 59 D C 2.128 178.447 176.300 0.033 0.000 0.998 59 D CA 0.922 54.940 54.000 0.030 0.000 0.836 59 D CB -0.460 40.357 40.800 0.028 0.000 0.951 59 D HN 0.327 nan 8.370 nan 0.000 0.449 60 L N 0.109 121.346 121.223 0.024 0.000 2.027 60 L HA -0.128 4.212 4.340 -0.000 0.000 0.206 60 L C 2.620 179.523 176.870 0.055 0.000 1.074 60 L CA 0.636 55.495 54.840 0.033 0.000 0.745 60 L CB -0.373 41.693 42.059 0.011 0.000 0.898 60 L HN 0.017 nan 8.230 nan 0.000 0.433 61 L N -0.825 120.421 121.223 0.037 0.000 2.083 61 L HA -0.241 4.099 4.340 -0.000 0.000 0.209 61 L C 2.637 179.574 176.870 0.113 0.000 1.083 61 L CA 1.141 56.023 54.840 0.071 0.000 0.752 61 L CB -0.406 41.670 42.059 0.029 0.000 0.899 61 L HN 0.306 nan 8.230 nan 0.000 0.433 62 Q N -0.403 119.441 119.800 0.072 0.000 2.079 62 Q HA -0.191 4.149 4.340 -0.000 0.000 0.200 62 Q C 2.245 178.279 176.000 0.057 0.000 0.974 62 Q CA 1.203 57.042 55.803 0.060 0.000 0.840 62 Q CB 0.163 28.927 28.738 0.042 0.000 0.898 62 Q HN 0.343 nan 8.270 nan 0.000 0.430 63 E N -0.442 119.796 120.200 0.064 0.000 2.038 63 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 63 E C 1.783 178.426 176.600 0.072 0.000 1.000 63 E CA 1.298 57.733 56.400 0.058 0.000 0.803 63 E CB -0.420 29.316 29.700 0.060 0.000 0.750 63 E HN 0.480 nan 8.360 nan 0.000 0.448 64 Y N 1.255 121.556 120.300 0.002 0.000 2.165 64 Y HA -0.222 4.328 4.550 -0.000 0.000 0.286 64 Y C 2.241 178.142 175.900 0.002 0.000 1.155 64 Y CA 1.835 59.936 58.100 0.001 0.000 1.164 64 Y CB -0.428 38.031 38.460 -0.001 0.000 0.978 64 Y HN 0.011 nan 8.280 nan 0.000 0.513 65 A N -0.204 122.620 122.820 0.006 0.000 1.940 65 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 65 A C 2.275 179.782 177.584 -0.128 0.000 1.176 65 A CA 2.010 54.001 52.037 -0.078 0.000 0.631 65 A CB -1.277 17.751 19.000 0.047 0.000 0.814 65 A HN 0.595 nan 8.150 nan 0.000 0.446 66 S N -1.953 113.700 115.700 -0.080 0.000 2.671 66 S HA 0.412 4.882 4.470 -0.000 0.000 0.220 66 S C 1.228 175.774 174.600 -0.090 0.000 0.951 66 S CA 0.970 59.129 58.200 -0.067 0.000 0.932 66 S CB -0.304 62.879 63.200 -0.028 0.000 0.777 66 S HN 1.906 nan 8.310 nan 0.000 0.508 67 G N 0.219 108.923 108.800 -0.160 0.000 2.213 67 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.226 67 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.226 67 G C 0.198 175.034 174.900 -0.107 0.000 0.992 67 G CA -0.066 44.939 45.100 -0.158 0.000 0.632 67 G HN 0.616 nan 8.290 nan 0.000 0.511 68 T N 2.188 116.706 114.554 -0.059 0.000 2.928 68 T HA 0.375 4.725 4.350 -0.000 0.000 0.305 68 T C 0.248 174.965 174.700 0.027 0.000 1.035 68 T CA 0.249 62.344 62.100 -0.007 0.000 1.145 68 T CB 1.476 70.356 68.868 0.019 0.000 0.963 68 T HN 0.279 nan 8.240 nan 0.000 0.545 69 E N 2.631 122.853 120.200 0.038 0.000 2.290 69 E HA 0.203 4.553 4.350 -0.000 0.000 0.277 69 E C -0.676 175.977 176.600 0.089 0.000 1.035 69 E CA -0.141 56.302 56.400 0.073 0.000 0.873 69 E CB 0.435 30.163 29.700 0.047 0.000 1.029 69 E HN 0.506 nan 8.360 nan 0.000 0.419 70 I N 4.752 125.399 120.570 0.128 0.000 2.420 70 I HA 0.197 4.367 4.170 -0.000 0.000 0.282 70 I C 0.363 176.513 176.117 0.055 0.000 1.019 70 I CA -0.564 60.788 61.300 0.087 0.000 1.130 70 I CB 1.392 39.446 38.000 0.090 0.000 1.262 70 I HN 0.133 nan 8.210 nan 0.000 0.454 71 K N 7.073 127.497 120.400 0.040 0.000 2.363 71 K HA 0.223 4.543 4.320 -0.000 0.000 0.289 71 K C -0.074 176.535 176.600 0.014 0.000 1.063 71 K CA -0.433 55.870 56.287 0.026 0.000 0.967 71 K CB 0.552 33.067 32.500 0.026 0.000 0.987 71 K HN 0.519 nan 8.250 nan 0.000 0.473 72 I N 2.867 123.438 120.570 0.001 0.000 2.441 72 I HA 0.251 4.421 4.170 -0.000 0.000 0.287 72 I C -0.302 175.814 176.117 -0.001 0.000 1.049 72 I CA 0.045 61.340 61.300 -0.008 0.000 1.381 72 I CB 0.992 38.974 38.000 -0.029 0.000 1.409 72 I HN 0.575 nan 8.210 nan 0.000 0.523 73 E N 5.616 125.817 120.200 0.002 0.000 2.259 73 E HA 0.317 4.667 4.350 -0.000 0.000 0.257 73 E C 0.784 177.384 176.600 0.001 0.000 0.998 73 E CA -0.722 55.682 56.400 0.006 0.000 0.866 73 E CB 2.439 32.149 29.700 0.017 0.000 1.220 73 E HN 0.770 nan 8.360 nan 0.000 0.415 74 I N 1.593 122.162 120.570 -0.001 0.000 2.500 74 I HA -0.155 4.014 4.170 -0.000 0.000 0.252 74 I C 1.858 177.976 176.117 0.002 0.000 1.142 74 I CA 0.684 61.982 61.300 -0.004 0.000 1.451 74 I CB 0.139 38.129 38.000 -0.016 0.000 1.093 74 I HN 0.439 nan 8.210 nan 0.000 0.430 75 I N -0.471 120.088 120.570 -0.018 0.000 2.493 75 I HA -0.233 3.937 4.170 -0.000 0.000 0.254 75 I C 2.256 178.356 176.117 -0.028 0.000 1.160 75 I CA 1.411 62.684 61.300 -0.044 0.000 1.445 75 I CB -1.587 36.305 38.000 -0.181 0.000 1.086 75 I HN 0.287 nan 8.210 nan 0.000 0.433 76 M N 1.844 121.431 119.600 -0.021 0.000 2.077 76 M HA -0.048 4.432 4.480 -0.000 0.000 0.261 76 M C 2.199 178.489 176.300 -0.015 0.000 1.070 76 M CA 1.806 57.091 55.300 -0.026 0.000 1.125 76 M CB -0.769 31.819 32.600 -0.020 0.000 1.339 76 M HN 0.045 nan 8.290 nan 0.000 0.409 77 V N 0.174 120.088 119.914 0.001 0.000 2.317 77 V HA -0.346 3.774 4.120 -0.000 0.000 0.251 77 V C 2.492 178.610 176.094 0.040 0.000 1.065 77 V CA 2.488 64.793 62.300 0.009 0.000 1.049 77 V CB -1.335 30.498 31.823 0.017 0.000 0.651 77 V HN 0.665 nan 8.190 nan 0.000 0.450 78 H N 0.348 119.390 119.070 -0.046 0.000 2.333 78 H HA -0.011 4.545 4.556 -0.000 0.000 0.302 78 H C 2.149 177.476 175.328 -0.001 0.000 1.075 78 H CA 1.719 57.752 56.048 -0.024 0.000 1.348 78 H CB -0.326 29.404 29.762 -0.053 0.000 1.393 78 H HN 0.338 nan 8.280 nan 0.000 0.509 79 A N 0.590 123.350 122.820 -0.100 0.000 1.883 79 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 79 A C 2.287 179.816 177.584 -0.092 0.000 1.186 79 A CA 1.920 53.870 52.037 -0.146 0.000 0.624 79 A CB -0.675 18.252 19.000 -0.123 0.000 0.822 79 A HN 0.667 nan 8.150 nan 0.000 0.444 80 Q N -0.572 119.184 119.800 -0.074 0.000 2.135 80 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 80 Q C 1.448 177.405 176.000 -0.071 0.000 0.981 80 Q CA 1.447 57.208 55.803 -0.070 0.000 0.856 80 Q CB -0.242 28.456 28.738 -0.066 0.000 0.902 80 Q HN 0.616 nan 8.270 nan 0.000 0.425 81 D N -0.388 119.963 120.400 -0.082 0.000 2.117 81 D HA -0.140 4.500 4.640 -0.000 0.000 0.198 81 D C 1.792 178.006 176.300 -0.144 0.000 0.982 81 D CA 0.957 54.897 54.000 -0.100 0.000 0.828 81 D CB -0.254 40.495 40.800 -0.085 0.000 0.967 81 D HN 0.321 nan 8.370 nan 0.000 0.464 82 H N 0.168 119.097 119.070 -0.234 0.000 2.319 82 H HA -0.123 4.433 4.556 -0.000 0.000 0.299 82 H C 2.189 177.456 175.328 -0.102 0.000 1.092 82 H CA 0.976 56.909 56.048 -0.191 0.000 1.302 82 H CB -0.130 29.476 29.762 -0.261 0.000 1.373 82 H HN 0.098 nan 8.280 nan 0.000 0.497 83 L N 0.480 121.711 121.223 0.012 0.000 1.988 83 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 83 L C 2.287 179.150 176.870 -0.012 0.000 1.071 83 L CA 1.561 56.402 54.840 0.003 0.000 0.744 83 L CB -0.663 41.377 42.059 -0.033 0.000 0.893 83 L HN 0.118 nan 8.230 nan 0.000 0.433 84 M N -0.539 119.038 119.600 -0.039 0.000 2.175 84 M HA -0.109 4.371 4.480 -0.000 0.000 0.264 84 M C 2.277 178.559 176.300 -0.030 0.000 1.063 84 M CA 1.943 57.225 55.300 -0.030 0.000 1.119 84 M CB -1.820 30.755 32.600 -0.042 0.000 1.377 84 M HN 0.614 nan 8.290 nan 0.000 0.415 85 T N -2.663 111.854 114.554 -0.062 0.000 2.857 85 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 85 T C 1.829 176.501 174.700 -0.046 0.000 1.048 85 T CA 1.827 63.887 62.100 -0.066 0.000 1.139 85 T CB -0.743 68.056 68.868 -0.114 0.000 0.874 85 T HN 0.247 nan 8.240 nan 0.000 0.455 86 T N 2.158 116.684 114.554 -0.045 0.000 2.708 86 T HA -0.021 4.329 4.350 -0.000 0.000 0.266 86 T C 1.863 176.566 174.700 0.004 0.000 1.037 86 T CA 1.607 63.702 62.100 -0.008 0.000 1.146 86 T CB -0.504 68.380 68.868 0.027 0.000 0.865 86 T HN 0.454 nan 8.240 nan 0.000 0.435 87 M N 1.121 120.732 119.600 0.017 0.000 2.110 87 M HA -0.237 4.243 4.480 -0.000 0.000 0.257 87 M C 2.189 178.495 176.300 0.010 0.000 1.071 87 M CA 2.114 57.429 55.300 0.025 0.000 1.096 87 M CB -0.818 31.818 32.600 0.060 0.000 1.300 87 M HN 0.199 nan 8.290 nan 0.000 0.411 88 T N 1.647 116.206 114.554 0.008 0.000 2.665 88 T HA -0.220 4.130 4.350 -0.000 0.000 0.268 88 T C 1.635 176.346 174.700 0.019 0.000 1.035 88 T CA 1.876 63.982 62.100 0.010 0.000 1.151 88 T CB -0.600 68.271 68.868 0.004 0.000 0.862 88 T HN 0.432 nan 8.240 nan 0.000 0.438 89 L N 1.268 122.503 121.223 0.020 0.000 2.012 89 L HA -0.069 4.271 4.340 -0.000 0.000 0.210 89 L C 2.574 179.461 176.870 0.029 0.000 1.073 89 L CA 1.848 56.719 54.840 0.051 0.000 0.748 89 L CB -0.556 41.525 42.059 0.037 0.000 0.891 89 L HN 0.113 nan 8.230 nan 0.000 0.431 90 R N -0.413 120.071 120.500 -0.026 0.000 2.083 90 R HA -0.199 4.141 4.340 -0.000 0.000 0.237 90 R C 2.131 178.396 176.300 -0.058 0.000 1.137 90 R CA 2.003 58.057 56.100 -0.076 0.000 0.951 90 R CB -0.288 29.976 30.300 -0.061 0.000 0.851 90 R HN 0.546 nan 8.270 nan 0.000 0.434 91 E N -0.344 119.843 120.200 -0.021 0.000 2.153 91 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 91 E C 1.960 178.563 176.600 0.004 0.000 0.988 91 E CA 1.413 57.806 56.400 -0.013 0.000 0.811 91 E CB 0.098 29.797 29.700 -0.001 0.000 0.746 91 E HN 0.202 nan 8.360 nan 0.000 0.466 92 V N 1.242 121.178 119.914 0.037 0.000 2.346 92 V HA -0.198 3.922 4.120 -0.000 0.000 0.244 92 V C 2.356 178.522 176.094 0.120 0.000 1.037 92 V CA 1.564 63.920 62.300 0.092 0.000 1.029 92 V CB -0.670 31.236 31.823 0.138 0.000 0.663 92 V HN 0.300 nan 8.190 nan 0.000 0.454 93 A N 0.273 123.121 122.820 0.047 0.000 1.903 93 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 93 A C 2.187 179.685 177.584 -0.144 0.000 1.191 93 A CA 2.337 54.214 52.037 -0.267 0.000 0.638 93 A CB -0.663 17.895 19.000 -0.736 0.000 0.823 93 A HN 0.510 nan 8.150 nan 0.000 0.451 94 I N -0.600 119.908 120.570 -0.102 0.000 2.163 94 I HA -0.244 3.926 4.170 -0.000 0.000 0.243 94 I C 2.549 178.650 176.117 -0.028 0.000 1.085 94 I CA 1.508 62.766 61.300 -0.071 0.000 1.347 94 I CB -0.353 37.613 38.000 -0.056 0.000 1.044 94 I HN 0.290 nan 8.210 nan 0.000 0.408 95 E N 0.062 120.263 120.200 0.002 0.000 2.072 95 E HA -0.239 4.111 4.350 -0.000 0.000 0.191 95 E C 2.056 178.680 176.600 0.039 0.000 0.985 95 E CA 1.285 57.695 56.400 0.016 0.000 0.801 95 E CB -0.345 29.369 29.700 0.024 0.000 0.750 95 E HN 0.360 nan 8.360 nan 0.000 0.452 96 M N 0.519 120.174 119.600 0.091 0.000 2.080 96 M HA -0.160 4.320 4.480 -0.000 0.000 0.260 96 M C 2.130 178.545 176.300 0.191 0.000 1.068 96 M CA 0.942 56.349 55.300 0.178 0.000 1.109 96 M CB -0.334 32.468 32.600 0.335 0.000 1.342 96 M HN 0.163 nan 8.290 nan 0.000 0.405 97 L N -0.163 121.112 121.223 0.087 0.000 2.046 97 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 97 L C 2.016 178.853 176.870 -0.056 0.000 1.077 97 L CA 1.932 56.770 54.840 -0.002 0.000 0.747 97 L CB -0.841 41.173 42.059 -0.074 0.000 0.896 97 L HN 0.269 nan 8.230 nan 0.000 0.432 98 E N -0.695 119.485 120.200 -0.034 0.000 2.265 98 E HA -0.167 4.183 4.350 -0.000 0.000 0.196 98 E C 2.045 178.616 176.600 -0.048 0.000 0.996 98 E CA 0.918 57.288 56.400 -0.050 0.000 0.832 98 E CB -0.224 29.458 29.700 -0.030 0.000 0.756 98 E HN 0.546 nan 8.360 nan 0.000 0.491 99 L N -1.136 120.078 121.223 -0.015 0.000 2.298 99 L HA -0.004 4.336 4.340 -0.000 0.000 0.209 99 L C 1.393 178.228 176.870 -0.058 0.000 1.084 99 L CA 0.542 55.363 54.840 -0.031 0.000 0.816 99 L CB -0.106 41.942 42.059 -0.018 0.000 0.967 99 L HN 0.188 nan 8.230 nan 0.000 0.460 100 Y N 1.691 121.895 120.300 -0.159 0.000 2.181 100 Y HA -0.229 4.321 4.550 -0.000 0.000 0.288 100 Y C 1.952 177.606 175.900 -0.410 0.000 1.146 100 Y CA 1.583 59.545 58.100 -0.229 0.000 1.164 100 Y CB 0.029 38.326 38.460 -0.272 0.000 0.982 100 Y HN 0.157 nan 8.280 nan 0.000 0.515 101 K N 1.680 121.841 120.400 -0.398 0.000 3.387 101 K HA -0.027 4.293 4.320 -0.000 0.000 0.300 101 K C -0.358 176.177 176.600 -0.109 0.000 0.980 101 K CA 0.249 56.289 56.287 -0.411 0.000 1.098 101 K CB -0.544 31.712 32.500 -0.407 0.000 1.227 101 K HN 0.124 nan 8.250 nan 0.000 0.367 102 K N 0.000 120.368 120.400 -0.054 0.000 2.780 102 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 102 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 102 K CB 0.000 32.523 32.500 0.038 0.000 1.064 102 K HN 0.000 nan 8.250 nan 0.000 0.543