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 2vhm_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFTINAEVRK EQGKGASRRL RAANKFPAII YGGKEAPLAI ELDHDKVMNM DATA SEQUENCE QAKAEFYSEV LTIVVDGKEI KVKAQDVQRH PYKPKLQHID FVRA 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 0.000 176.456 176.300 0.261 0.000 1.140 1 M CA 0.000 55.377 55.300 0.129 0.000 0.988 1 M CB 0.000 32.628 32.600 0.046 0.000 1.302 2 F N 0.431 120.329 119.950 -0.087 0.000 2.168 2 F HA -0.162 4.365 4.527 -0.000 0.000 0.451 2 F C -0.336 175.390 175.800 -0.123 0.000 1.209 2 F CA 0.865 58.794 58.000 -0.118 0.000 1.469 2 F CB -1.536 37.339 39.000 -0.207 0.000 2.294 2 F HN 0.157 nan 8.300 nan 0.000 0.741 3 T N 5.441 119.997 114.554 0.002 0.000 2.767 3 T HA 0.745 5.095 4.350 -0.000 0.000 0.288 3 T C 0.204 174.893 174.700 -0.019 0.000 0.963 3 T CA -0.456 61.630 62.100 -0.024 0.000 1.019 3 T CB 1.494 70.337 68.868 -0.042 0.000 0.923 3 T HN 0.395 nan 8.240 nan 0.000 0.468 4 I N 3.970 124.514 120.570 -0.044 0.000 2.447 4 I HA 0.255 4.425 4.170 -0.000 0.000 0.287 4 I C -0.258 175.821 176.117 -0.064 0.000 1.023 4 I CA -1.171 60.105 61.300 -0.040 0.000 1.083 4 I CB 1.730 39.705 38.000 -0.042 0.000 1.245 4 I HN 0.701 nan 8.210 nan 0.000 0.434 5 N N 6.301 124.971 118.700 -0.049 0.000 2.492 5 N HA 0.535 5.275 4.740 -0.000 0.000 0.262 5 N C -0.738 174.727 175.510 -0.074 0.000 1.202 5 N CA -0.325 52.691 53.050 -0.058 0.000 0.926 5 N CB 1.232 39.692 38.487 -0.045 0.000 1.078 5 N HN 0.609 nan 8.380 nan 0.000 0.454 6 A N 1.243 124.017 122.820 -0.076 0.000 2.593 6 A HA 0.823 5.143 4.320 -0.000 0.000 0.290 6 A C -1.469 176.079 177.584 -0.061 0.000 1.126 6 A CA -0.908 51.081 52.037 -0.080 0.000 0.695 6 A CB 1.366 20.305 19.000 -0.102 0.000 1.290 6 A HN 0.903 nan 8.150 nan 0.000 0.414 7 E N -0.413 119.756 120.200 -0.051 0.000 2.388 7 E HA 0.488 4.838 4.350 -0.000 0.000 0.282 7 E C -0.677 175.910 176.600 -0.021 0.000 1.026 7 E CA -1.035 55.345 56.400 -0.035 0.000 0.820 7 E CB 1.115 30.796 29.700 -0.032 0.000 1.226 7 E HN 1.310 nan 8.360 nan 0.000 0.432 8 V N -0.048 119.859 119.914 -0.011 0.000 2.999 8 V HA 0.268 4.388 4.120 -0.000 0.000 0.307 8 V C 0.210 176.309 176.094 0.008 0.000 1.084 8 V CA -0.556 61.746 62.300 0.004 0.000 1.155 8 V CB 0.359 32.186 31.823 0.006 0.000 0.975 8 V HN 0.630 nan 8.190 nan 0.000 0.490 9 R N 3.150 123.662 120.500 0.021 0.000 2.291 9 R HA 0.187 4.527 4.340 -0.000 0.000 0.333 9 R C 1.002 177.313 176.300 0.019 0.000 1.082 9 R CA -0.097 56.017 56.100 0.024 0.000 0.948 9 R CB 0.521 30.846 30.300 0.041 0.000 1.009 9 R HN 0.797 nan 8.270 nan 0.000 0.460 10 K N 1.698 122.106 120.400 0.013 0.000 2.103 10 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 10 K C 0.003 176.612 176.600 0.015 0.000 1.048 10 K CA 1.481 57.775 56.287 0.012 0.000 0.930 10 K CB 0.151 32.656 32.500 0.008 0.000 0.716 10 K HN 0.600 nan 8.250 nan 0.000 0.444 11 E N 0.117 120.327 120.200 0.018 0.000 2.340 11 E HA 0.214 4.564 4.350 -0.000 0.000 0.273 11 E C -1.163 175.453 176.600 0.027 0.000 0.891 11 E CA -0.998 55.414 56.400 0.020 0.000 0.757 11 E CB 1.848 31.559 29.700 0.018 0.000 1.231 11 E HN -0.022 nan 8.360 nan 0.000 0.439 12 Q N 0.476 120.292 119.800 0.026 0.000 2.544 12 Q HA 0.749 5.089 4.340 -0.000 0.000 0.291 12 Q C -0.279 175.736 176.000 0.025 0.000 1.068 12 Q CA -0.510 55.313 55.803 0.032 0.000 0.785 12 Q CB 1.655 30.415 28.738 0.035 0.000 1.481 12 Q HN 0.850 nan 8.270 nan 0.000 0.430 13 G N 0.851 109.666 108.800 0.025 0.000 2.785 13 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.686 13 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.686 13 G C 0.127 175.040 174.900 0.022 0.000 1.155 13 G CA -0.033 45.076 45.100 0.015 0.000 0.760 13 G HN 0.973 nan 8.290 nan 0.000 0.624 14 K N 0.503 120.914 120.400 0.018 0.000 2.152 14 K HA -0.374 3.946 4.320 -0.000 0.000 0.206 14 K C 2.627 179.246 176.600 0.032 0.000 0.754 14 K CA 3.789 60.091 56.287 0.025 0.000 1.053 14 K CB -1.238 31.273 32.500 0.018 0.000 0.869 14 K HN 2.012 nan 8.250 nan 0.000 0.660 15 G N -0.114 108.702 108.800 0.026 0.000 2.896 15 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.225 15 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.225 15 G C 1.600 176.520 174.900 0.034 0.000 1.265 15 G CA 2.919 48.036 45.100 0.028 0.000 0.778 15 G HN 0.845 nan 8.290 nan 0.000 0.714 16 A N -0.253 122.586 122.820 0.032 0.000 1.884 16 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 16 A C 2.724 180.337 177.584 0.047 0.000 1.197 16 A CA 3.135 55.193 52.037 0.035 0.000 0.637 16 A CB -1.111 17.908 19.000 0.032 0.000 0.827 16 A HN 0.589 nan 8.150 nan 0.000 0.450 17 S N -0.257 115.475 115.700 0.053 0.000 2.393 17 S HA -0.288 4.182 4.470 -0.000 0.000 0.234 17 S C 2.067 176.717 174.600 0.083 0.000 1.064 17 S CA 1.765 60.009 58.200 0.073 0.000 1.088 17 S CB -0.468 62.775 63.200 0.071 0.000 0.939 17 S HN 0.619 nan 8.310 nan 0.000 0.448 18 R N 0.952 121.495 120.500 0.072 0.000 2.066 18 R HA 0.046 4.386 4.340 -0.000 0.000 0.232 18 R C 2.524 178.869 176.300 0.075 0.000 1.131 18 R CA 1.013 57.161 56.100 0.080 0.000 0.955 18 R CB -0.466 29.874 30.300 0.068 0.000 0.851 18 R HN 0.471 nan 8.270 nan 0.000 0.432 19 R N 0.987 121.522 120.500 0.058 0.000 2.096 19 R HA -0.113 4.227 4.340 -0.000 0.000 0.240 19 R C 2.488 178.820 176.300 0.053 0.000 1.139 19 R CA 1.490 57.619 56.100 0.049 0.000 0.952 19 R CB -0.676 29.646 30.300 0.037 0.000 0.854 19 R HN 0.200 nan 8.270 nan 0.000 0.436 20 L N -0.001 121.255 121.223 0.055 0.000 2.093 20 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 20 L C 2.726 179.638 176.870 0.071 0.000 1.085 20 L CA 1.108 55.977 54.840 0.048 0.000 0.755 20 L CB -0.462 41.622 42.059 0.041 0.000 0.904 20 L HN 0.153 nan 8.230 nan 0.000 0.435 21 R N 0.594 121.159 120.500 0.108 0.000 2.152 21 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 21 R C 2.129 178.528 176.300 0.164 0.000 1.117 21 R CA 1.107 57.305 56.100 0.164 0.000 0.981 21 R CB -0.084 30.328 30.300 0.187 0.000 0.870 21 R HN 0.361 nan 8.270 nan 0.000 0.451 22 A N -0.435 122.452 122.820 0.112 0.000 2.169 22 A HA 0.167 4.487 4.320 -0.000 0.000 0.212 22 A C 1.657 179.282 177.584 0.069 0.000 1.153 22 A CA 0.884 52.974 52.037 0.088 0.000 0.756 22 A CB 0.090 19.129 19.000 0.065 0.000 0.813 22 A HN 0.368 nan 8.150 nan 0.000 0.471 23 A N -0.677 122.183 122.820 0.066 0.000 2.423 23 A HA 0.360 4.680 4.320 -0.000 0.000 0.246 23 A C 0.637 178.255 177.584 0.057 0.000 1.278 23 A CA 0.335 52.399 52.037 0.045 0.000 0.903 23 A CB -0.257 18.758 19.000 0.024 0.000 0.997 23 A HN 0.415 nan 8.150 nan 0.000 0.510 24 N N -0.751 118.019 118.700 0.118 0.000 2.901 24 N HA -0.135 4.605 4.740 -0.000 0.000 0.248 24 N C -0.260 175.281 175.510 0.051 0.000 1.044 24 N CA 1.439 54.611 53.050 0.203 0.000 0.847 24 N CB -1.508 37.073 38.487 0.158 0.000 1.127 24 N HN 0.673 nan 8.380 nan 0.000 0.562 25 K N 0.907 121.296 120.400 -0.019 0.000 2.805 25 K HA 0.170 4.490 4.320 -0.000 0.000 0.227 25 K C 0.193 176.704 176.600 -0.149 0.000 1.207 25 K CA -0.596 55.583 56.287 -0.180 0.000 1.153 25 K CB -0.302 32.138 32.500 -0.100 0.000 1.688 25 K HN 0.209 nan 8.250 nan 0.000 0.467 26 F N 0.778 120.732 119.950 0.006 0.000 2.628 26 F HA 0.119 4.646 4.527 -0.000 0.000 0.346 26 F C -1.987 173.834 175.800 0.035 0.000 1.188 26 F CA -1.885 56.117 58.000 0.003 0.000 1.376 26 F CB -0.559 38.394 39.000 -0.080 0.000 1.104 26 F HN 0.189 nan 8.300 nan 0.000 0.616 27 P HA 0.687 nan 4.420 nan 0.000 0.301 27 P C -1.326 176.171 177.300 0.328 0.000 1.309 27 P CA -0.252 63.009 63.100 0.268 0.000 0.782 27 P CB 2.102 33.963 31.700 0.268 0.000 1.282 28 A N -0.798 122.192 122.820 0.283 0.000 2.457 28 A HA 0.740 5.060 4.320 -0.000 0.000 0.305 28 A C -1.756 176.000 177.584 0.287 0.000 1.110 28 A CA -0.379 51.747 52.037 0.148 0.000 0.616 28 A CB 0.874 19.983 19.000 0.183 0.000 1.371 28 A HN 0.528 nan 8.150 nan 0.000 0.525 29 I N -0.723 120.017 120.570 0.282 0.000 2.947 29 I HA 0.546 4.716 4.170 -0.000 0.000 0.301 29 I C -1.966 174.341 176.117 0.317 0.000 1.453 29 I CA -0.621 60.892 61.300 0.355 0.000 0.984 29 I CB 2.040 40.358 38.000 0.530 0.000 1.333 29 I HN 0.673 nan 8.210 nan 0.000 0.475 30 I N 6.615 127.352 120.570 0.278 0.000 2.497 30 I HA 0.350 4.519 4.170 -0.000 0.000 0.284 30 I C -1.365 174.890 176.117 0.231 0.000 1.060 30 I CA -0.492 60.903 61.300 0.158 0.000 1.071 30 I CB 1.606 39.639 38.000 0.056 0.000 1.216 30 I HN 0.419 nan 8.210 nan 0.000 0.442 31 Y N 2.381 122.745 120.300 0.107 0.000 2.609 31 Y HA 0.901 5.451 4.550 -0.000 0.000 0.342 31 Y C 0.498 176.438 175.900 0.068 0.000 1.058 31 Y CA -1.555 56.591 58.100 0.076 0.000 1.055 31 Y CB 1.956 40.460 38.460 0.072 0.000 1.292 31 Y HN 0.627 nan 8.280 nan 0.000 0.476 32 G N -0.341 108.577 108.800 0.198 0.000 2.629 32 G HA2 0.409 4.369 3.960 -0.000 0.000 0.154 32 G HA3 0.409 4.369 3.960 -0.000 0.000 0.154 32 G C -0.316 174.623 174.900 0.065 0.000 1.077 32 G CA -0.098 45.069 45.100 0.113 0.000 0.831 32 G HN 1.711 nan 8.290 nan 0.000 0.495 33 G N -0.639 108.202 108.800 0.068 0.000 2.899 33 G HA2 0.591 4.551 3.960 -0.000 0.000 0.137 33 G HA3 0.591 4.551 3.960 -0.000 0.000 0.137 33 G C 0.496 175.421 174.900 0.042 0.000 1.198 33 G CA 0.636 45.763 45.100 0.044 0.000 1.126 33 G HN 0.607 nan 8.290 nan 0.000 0.589 34 K N 0.523 120.942 120.400 0.033 0.000 2.370 34 K HA 0.239 4.559 4.320 -0.000 0.000 0.194 34 K C 0.406 177.025 176.600 0.032 0.000 1.070 34 K CA 0.335 56.640 56.287 0.029 0.000 0.998 34 K CB 0.198 32.710 32.500 0.021 0.000 0.911 34 K HN 0.546 nan 8.250 nan 0.000 0.533 35 E N 0.425 120.646 120.200 0.034 0.000 2.266 35 E HA 0.428 4.778 4.350 -0.000 0.000 0.277 35 E C -0.572 176.062 176.600 0.057 0.000 1.018 35 E CA -0.689 55.733 56.400 0.036 0.000 0.840 35 E CB 1.810 31.526 29.700 0.027 0.000 1.082 35 E HN 0.147 nan 8.360 nan 0.000 0.395 36 A N 3.473 126.328 122.820 0.059 0.000 3.179 36 A HA 0.566 4.886 4.320 -0.000 0.000 0.213 36 A C -2.146 175.502 177.584 0.106 0.000 1.752 36 A CA -1.277 50.809 52.037 0.080 0.000 0.857 36 A CB -0.660 18.373 19.000 0.056 0.000 1.798 36 A HN 0.598 nan 8.150 nan 0.000 0.606 37 P HA 0.260 nan 4.420 nan 0.000 0.274 37 P C -0.918 176.444 177.300 0.103 0.000 1.248 37 P CA 0.469 63.649 63.100 0.134 0.000 0.827 37 P CB 0.193 31.948 31.700 0.092 0.000 0.972 38 L N -1.268 120.021 121.223 0.110 0.000 3.305 38 L HA 0.334 4.674 4.340 -0.000 0.000 0.215 38 L C -0.770 176.149 176.870 0.082 0.000 1.032 38 L CA -0.065 54.819 54.840 0.073 0.000 1.264 38 L CB -0.645 41.441 42.059 0.046 0.000 1.536 38 L HN 0.387 nan 8.230 nan 0.000 0.685 39 A N 4.159 127.033 122.820 0.091 0.000 2.546 39 A HA 0.586 4.906 4.320 -0.000 0.000 0.243 39 A C 0.158 177.783 177.584 0.068 0.000 1.063 39 A CA 0.352 52.453 52.037 0.108 0.000 0.757 39 A CB -0.118 18.944 19.000 0.103 0.000 0.991 39 A HN 0.794 nan 8.150 nan 0.000 0.503 40 I N -0.011 120.603 120.570 0.073 0.000 2.828 40 I HA 0.749 4.919 4.170 -0.000 0.000 0.302 40 I C -0.491 175.637 176.117 0.018 0.000 1.101 40 I CA -0.726 60.586 61.300 0.020 0.000 1.031 40 I CB 2.088 40.073 38.000 -0.025 0.000 1.231 40 I HN 0.847 nan 8.210 nan 0.000 0.427 41 E N 5.471 125.644 120.200 -0.043 0.000 2.281 41 E HA 0.847 5.197 4.350 -0.000 0.000 0.262 41 E C -1.467 174.998 176.600 -0.225 0.000 0.933 41 E CA -1.053 55.271 56.400 -0.126 0.000 0.809 41 E CB 3.039 32.676 29.700 -0.106 0.000 1.242 41 E HN 0.685 nan 8.360 nan 0.000 0.418 42 L N 0.020 120.956 121.223 -0.477 0.000 2.469 42 L HA 0.365 4.705 4.340 -0.000 0.000 0.256 42 L C -0.521 176.034 176.870 -0.525 0.000 1.006 42 L CA -1.348 53.217 54.840 -0.458 0.000 0.832 42 L CB 1.989 43.810 42.059 -0.398 0.000 1.421 42 L HN 0.597 nan 8.230 nan 0.000 0.410 43 D N 0.638 120.898 120.400 -0.234 0.000 2.450 43 D HA -0.067 4.573 4.640 -0.000 0.000 0.247 43 D C 0.664 176.957 176.300 -0.012 0.000 1.162 43 D CA 0.440 54.380 54.000 -0.099 0.000 0.879 43 D CB 0.843 41.639 40.800 -0.007 0.000 1.163 43 D HN 0.538 nan 8.370 nan 0.000 0.472 44 H N 4.264 123.333 119.070 -0.002 0.000 2.419 44 H HA -0.178 4.378 4.556 -0.000 0.000 0.297 44 H C 0.828 176.302 175.328 0.243 0.000 1.044 44 H CA 2.440 58.645 56.048 0.262 0.000 1.178 44 H CB -0.185 29.700 29.762 0.205 0.000 1.407 44 H HN 0.618 nan 8.280 nan 0.000 0.574 45 D N -0.058 120.574 120.400 0.387 0.000 2.411 45 D HA -0.081 4.559 4.640 -0.000 0.000 0.226 45 D C 1.892 178.299 176.300 0.179 0.000 0.988 45 D CA 0.733 54.862 54.000 0.215 0.000 0.938 45 D CB 0.017 40.851 40.800 0.057 0.000 0.883 45 D HN 0.204 nan 8.370 nan 0.000 0.525 46 K N 0.131 120.643 120.400 0.187 0.000 2.078 46 K HA 0.075 4.395 4.320 -0.000 0.000 0.203 46 K C 1.715 178.435 176.600 0.200 0.000 1.043 46 K CA 0.446 56.822 56.287 0.149 0.000 0.960 46 K CB -0.013 32.548 32.500 0.103 0.000 0.761 46 K HN 0.026 nan 8.250 nan 0.000 0.448 47 V N 1.398 121.470 119.914 0.265 0.000 2.488 47 V HA -0.115 4.005 4.120 -0.000 0.000 0.246 47 V C 2.250 178.523 176.094 0.299 0.000 1.046 47 V CA 1.625 64.126 62.300 0.335 0.000 1.053 47 V CB -0.341 31.765 31.823 0.472 0.000 0.679 47 V HN 0.449 nan 8.190 nan 0.000 0.458 48 M N 0.830 120.607 119.600 0.296 0.000 2.346 48 M HA -0.120 4.360 4.480 -0.000 0.000 0.263 48 M C 0.824 177.217 176.300 0.155 0.000 1.064 48 M CA 1.641 57.062 55.300 0.202 0.000 1.083 48 M CB -0.143 32.651 32.600 0.323 0.000 1.399 48 M HN 0.308 nan 8.290 nan 0.000 0.435 49 N N -0.005 118.801 118.700 0.177 0.000 2.376 49 N HA 0.169 4.909 4.740 -0.000 0.000 0.249 49 N C 0.482 176.108 175.510 0.193 0.000 1.140 49 N CA 0.196 53.335 53.050 0.149 0.000 0.870 49 N CB 0.542 39.101 38.487 0.120 0.000 1.124 49 N HN 0.537 nan 8.380 nan 0.000 0.505 50 M N -0.610 119.139 119.600 0.248 0.000 2.180 50 M HA -0.024 4.456 4.480 -0.000 0.000 0.266 50 M C 1.100 177.655 176.300 0.425 0.000 1.200 50 M CA 0.288 55.821 55.300 0.389 0.000 1.101 50 M CB 0.451 33.320 32.600 0.448 0.000 1.769 50 M HN -0.032 nan 8.290 nan 0.000 0.609 51 Q N 0.441 120.321 119.800 0.135 0.000 2.443 51 Q HA 0.013 4.353 4.340 -0.000 0.000 0.213 51 Q C 1.431 177.411 176.000 -0.032 0.000 0.982 51 Q CA 1.561 57.110 55.803 -0.422 0.000 0.894 51 Q CB -0.722 27.751 28.738 -0.442 0.000 0.947 51 Q HN 0.512 nan 8.270 nan 0.000 0.480 52 A N 0.780 123.657 122.820 0.095 0.000 2.024 52 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 52 A C 1.248 178.915 177.584 0.140 0.000 1.164 52 A CA 0.897 52.999 52.037 0.108 0.000 0.643 52 A CB -0.151 18.918 19.000 0.115 0.000 0.806 52 A HN 0.124 nan 8.150 nan 0.000 0.451 53 K N -0.928 119.592 120.400 0.201 0.000 2.098 53 K HA 0.560 4.880 4.320 -0.000 0.000 0.257 53 K C 1.142 177.863 176.600 0.203 0.000 0.999 53 K CA 0.392 56.808 56.287 0.214 0.000 0.924 53 K CB 1.315 34.009 32.500 0.324 0.000 1.028 53 K HN 0.071 nan 8.250 nan 0.000 0.466 54 A N 2.814 125.735 122.820 0.167 0.000 1.874 54 A HA -0.046 4.274 4.320 -0.000 0.000 0.214 54 A C 1.092 178.777 177.584 0.169 0.000 1.189 54 A CA 1.011 53.144 52.037 0.161 0.000 0.615 54 A CB -0.332 18.726 19.000 0.097 0.000 0.830 54 A HN 0.830 nan 8.150 nan 0.000 0.443 55 E N -0.895 119.375 120.200 0.117 0.000 2.428 55 E HA -0.023 4.327 4.350 -0.000 0.000 0.199 55 E C 0.913 177.429 176.600 -0.140 0.000 1.172 55 E CA 0.026 56.459 56.400 0.055 0.000 0.941 55 E CB -0.381 29.394 29.700 0.124 0.000 1.001 55 E HN 0.797 nan 8.360 nan 0.000 0.501 56 F N -0.532 119.211 119.950 -0.344 0.000 2.220 56 F HA -0.095 4.432 4.527 -0.000 0.000 0.290 56 F C 1.090 176.609 175.800 -0.470 0.000 1.080 56 F CA 0.531 58.132 58.000 -0.665 0.000 1.318 56 F CB 0.337 38.896 39.000 -0.735 0.000 1.063 56 F HN -0.014 nan 8.300 nan 0.000 0.498 57 Y N -0.653 119.791 120.300 0.239 0.000 2.461 57 Y HA 0.193 4.743 4.550 -0.000 0.000 0.277 57 Y C 2.052 177.968 175.900 0.026 0.000 1.182 57 Y CA 0.354 58.529 58.100 0.126 0.000 1.276 57 Y CB -0.206 38.255 38.460 0.002 0.000 1.087 57 Y HN 0.078 nan 8.280 nan 0.000 0.519 58 S N -0.794 114.987 115.700 0.135 0.000 2.738 58 S HA 0.038 4.508 4.470 -0.000 0.000 0.216 58 S C 0.871 175.488 174.600 0.029 0.000 0.968 58 S CA -0.234 58.010 58.200 0.073 0.000 0.879 58 S CB -0.200 63.042 63.200 0.069 0.000 0.837 58 S HN 0.411 nan 8.310 nan 0.000 0.622 59 E N 1.059 121.263 120.200 0.005 0.000 2.435 59 E HA 0.240 4.590 4.350 -0.000 0.000 0.254 59 E C 0.027 176.606 176.600 -0.034 0.000 1.289 59 E CA 0.083 56.480 56.400 -0.004 0.000 0.983 59 E CB 0.771 30.480 29.700 0.015 0.000 1.010 59 E HN 0.329 nan 8.360 nan 0.000 0.509 60 V N -0.035 119.867 119.914 -0.020 0.000 3.134 60 V HA 0.563 4.683 4.120 -0.000 0.000 0.313 60 V C -0.207 175.855 176.094 -0.053 0.000 1.069 60 V CA -0.569 61.715 62.300 -0.027 0.000 1.048 60 V CB 0.921 32.740 31.823 -0.006 0.000 1.119 60 V HN 0.579 nan 8.190 nan 0.000 0.461 61 L N 1.566 122.754 121.223 -0.058 0.000 2.230 61 L HA 0.852 5.192 4.340 -0.000 0.000 0.255 61 L C 0.076 176.901 176.870 -0.075 0.000 1.039 61 L CA -0.435 54.352 54.840 -0.089 0.000 0.846 61 L CB 2.506 44.454 42.059 -0.184 0.000 1.419 61 L HN 1.020 nan 8.230 nan 0.000 0.435 62 T N -2.032 112.471 114.554 -0.085 0.000 2.887 62 T HA 0.764 5.114 4.350 -0.000 0.000 0.292 62 T C -0.769 173.853 174.700 -0.131 0.000 1.087 62 T CA -0.682 61.361 62.100 -0.094 0.000 1.009 62 T CB 2.168 71.003 68.868 -0.055 0.000 1.203 62 T HN 0.385 nan 8.240 nan 0.000 0.518 63 I N 1.415 121.908 120.570 -0.128 0.000 2.586 63 I HA 0.220 4.390 4.170 -0.000 0.000 0.288 63 I C -0.257 175.802 176.117 -0.098 0.000 1.147 63 I CA -1.155 60.061 61.300 -0.141 0.000 1.047 63 I CB 2.705 40.577 38.000 -0.213 0.000 1.244 63 I HN 0.508 nan 8.210 nan 0.000 0.429 64 V N 6.754 126.620 119.914 -0.080 0.000 2.588 64 V HA -0.036 4.084 4.120 -0.000 0.000 0.329 64 V C 0.856 176.913 176.094 -0.062 0.000 1.688 64 V CA 0.037 62.301 62.300 -0.061 0.000 1.686 64 V CB 0.014 31.807 31.823 -0.050 0.000 1.383 64 V HN 0.554 nan 8.190 nan 0.000 0.492 65 V N 3.329 123.201 119.914 -0.070 0.000 2.450 65 V HA 0.015 4.135 4.120 -0.000 0.000 0.264 65 V C 1.377 177.444 176.094 -0.045 0.000 0.996 65 V CA 1.375 63.637 62.300 -0.064 0.000 1.138 65 V CB -1.102 30.681 31.823 -0.067 0.000 1.051 65 V HN 1.057 nan 8.190 nan 0.000 0.470 66 D N 4.129 124.505 120.400 -0.041 0.000 2.463 66 D HA -0.203 4.437 4.640 -0.000 0.000 0.165 66 D C 0.896 177.179 176.300 -0.028 0.000 1.471 66 D CA 2.354 56.336 54.000 -0.031 0.000 1.333 66 D CB -1.378 39.407 40.800 -0.025 0.000 1.227 66 D HN 2.018 nan 8.370 nan 0.000 0.427 67 G N -0.397 108.385 108.800 -0.031 0.000 2.370 67 G HA2 0.161 4.121 3.960 -0.000 0.000 0.225 67 G HA3 0.161 4.121 3.960 -0.000 0.000 0.225 67 G C -0.128 174.756 174.900 -0.027 0.000 1.109 67 G CA 0.143 45.227 45.100 -0.027 0.000 0.871 67 G HN 0.778 nan 8.290 nan 0.000 0.498 68 K N -1.459 118.922 120.400 -0.032 0.000 2.228 68 K HA 0.815 5.135 4.320 -0.000 0.000 0.261 68 K C -1.306 175.270 176.600 -0.039 0.000 0.941 68 K CA -1.122 55.146 56.287 -0.031 0.000 0.792 68 K CB 0.961 33.445 32.500 -0.027 0.000 1.495 68 K HN -0.042 nan 8.250 nan 0.000 0.387 69 E N 0.511 120.689 120.200 -0.037 0.000 2.235 69 E HA 0.336 4.686 4.350 -0.000 0.000 0.265 69 E C 0.135 176.704 176.600 -0.050 0.000 0.940 69 E CA -0.624 55.750 56.400 -0.043 0.000 0.819 69 E CB 1.766 31.446 29.700 -0.033 0.000 1.206 69 E HN 0.670 nan 8.360 nan 0.000 0.409 70 I N -1.877 118.656 120.570 -0.062 0.000 3.680 70 I HA 0.266 4.436 4.170 -0.000 0.000 0.261 70 I C -0.711 175.370 176.117 -0.060 0.000 1.121 70 I CA 0.190 61.446 61.300 -0.073 0.000 1.429 70 I CB -0.664 37.261 38.000 -0.124 0.000 1.719 70 I HN 0.241 nan 8.210 nan 0.000 0.413 71 K N 2.882 123.245 120.400 -0.063 0.000 6.536 71 K HA -0.020 4.300 4.320 -0.000 0.000 0.703 71 K C -0.413 176.163 176.600 -0.039 0.000 1.892 71 K CA 0.972 57.232 56.287 -0.044 0.000 1.651 71 K CB -1.940 30.544 32.500 -0.027 0.000 1.852 71 K HN 0.682 nan 8.250 nan 0.000 0.324 72 V N -1.709 118.185 119.914 -0.034 0.000 3.165 72 V HA 0.870 4.990 4.120 -0.000 0.000 0.309 72 V C -0.635 175.505 176.094 0.076 0.000 1.267 72 V CA -1.103 61.206 62.300 0.015 0.000 1.067 72 V CB 2.711 34.513 31.823 -0.035 0.000 1.082 72 V HN 0.508 nan 8.190 nan 0.000 0.451 73 K N 0.866 121.360 120.400 0.156 0.000 2.565 73 K HA 0.788 5.108 4.320 -0.000 0.000 0.249 73 K C -0.426 176.190 176.600 0.026 0.000 0.958 73 K CA 0.170 56.507 56.287 0.083 0.000 0.806 73 K CB 1.516 34.029 32.500 0.021 0.000 1.194 73 K HN 1.443 nan 8.250 nan 0.000 0.434 74 A N 3.690 126.471 122.820 -0.065 0.000 2.507 74 A HA 0.037 4.357 4.320 -0.000 0.000 0.281 74 A C 0.788 178.233 177.584 -0.232 0.000 1.154 74 A CA 0.328 52.162 52.037 -0.339 0.000 0.828 74 A CB 0.118 19.064 19.000 -0.090 0.000 1.069 74 A HN 0.821 nan 8.150 nan 0.000 0.522 75 Q N 1.806 121.388 119.800 -0.362 0.000 2.063 75 Q HA 0.117 4.457 4.340 -0.000 0.000 0.194 75 Q C -0.002 175.931 176.000 -0.111 0.000 0.974 75 Q CA 1.964 57.659 55.803 -0.180 0.000 0.827 75 Q CB 0.347 28.974 28.738 -0.185 0.000 0.902 75 Q HN 0.800 nan 8.270 nan 0.000 0.462 76 D N -1.135 119.174 120.400 -0.153 0.000 2.717 76 D HA 0.409 5.049 4.640 -0.000 0.000 0.223 76 D C -1.543 174.690 176.300 -0.111 0.000 1.240 76 D CA -0.285 53.671 54.000 -0.073 0.000 0.801 76 D CB 1.955 42.752 40.800 -0.005 0.000 1.556 76 D HN 0.111 nan 8.370 nan 0.000 0.462 77 V N 0.083 119.953 119.914 -0.074 0.000 2.960 77 V HA 0.714 4.834 4.120 -0.000 0.000 0.315 77 V C -1.010 175.053 176.094 -0.052 0.000 1.087 77 V CA -0.666 61.574 62.300 -0.101 0.000 0.982 77 V CB 1.938 33.680 31.823 -0.136 0.000 1.039 77 V HN 0.534 nan 8.190 nan 0.000 0.437 78 Q N 2.722 122.495 119.800 -0.045 0.000 2.644 78 Q HA 0.398 4.738 4.340 -0.000 0.000 0.245 78 Q C -0.362 175.609 176.000 -0.049 0.000 1.064 78 Q CA -0.513 55.283 55.803 -0.011 0.000 0.860 78 Q CB 1.212 29.987 28.738 0.061 0.000 1.145 78 Q HN 0.855 nan 8.270 nan 0.000 0.515 79 R N -0.241 120.223 120.500 -0.059 0.000 2.734 79 R HA 0.095 4.435 4.340 -0.000 0.000 0.266 79 R C -0.229 176.082 176.300 0.019 0.000 1.044 79 R CA -0.449 55.626 56.100 -0.043 0.000 1.128 79 R CB 0.330 30.607 30.300 -0.038 0.000 1.010 79 R HN 0.447 nan 8.270 nan 0.000 0.461 80 H N 3.456 122.508 119.070 -0.030 0.000 3.191 80 H HA 0.043 4.599 4.556 -0.000 0.000 0.261 80 H C -1.627 173.719 175.328 0.030 0.000 1.013 80 H CA -0.979 55.072 56.048 0.005 0.000 1.457 80 H CB 0.658 30.416 29.762 -0.008 0.000 1.535 80 H HN 0.465 nan 8.280 nan 0.000 0.518 81 P HA -0.312 nan 4.420 nan 0.000 0.214 81 P C -0.093 177.361 177.300 0.256 0.000 0.989 81 P CA 2.156 65.314 63.100 0.096 0.000 1.008 81 P CB -0.191 31.549 31.700 0.067 0.000 0.747 82 Y N -2.287 118.117 120.300 0.173 0.000 2.783 82 Y HA 0.622 5.172 4.550 -0.000 0.000 0.382 82 Y C -0.028 175.982 175.900 0.184 0.000 1.076 82 Y CA -0.797 57.394 58.100 0.151 0.000 1.530 82 Y CB -0.051 38.468 38.460 0.098 0.000 1.546 82 Y HN -0.218 nan 8.280 nan 0.000 0.537 83 K N 0.987 121.396 120.400 0.015 0.000 2.610 83 K HA 0.220 4.540 4.320 -0.000 0.000 0.278 83 K C -2.723 173.853 176.600 -0.041 0.000 0.964 83 K CA -1.740 54.447 56.287 -0.166 0.000 0.859 83 K CB 2.511 34.701 32.500 -0.517 0.000 1.434 83 K HN -0.054 nan 8.250 nan 0.000 0.410 84 P HA -0.074 nan 4.420 nan 0.000 0.234 84 P C -0.313 177.008 177.300 0.034 0.000 1.167 84 P CA 0.835 63.928 63.100 -0.012 0.000 0.763 84 P CB 0.297 31.983 31.700 -0.024 0.000 0.835 85 K N -0.629 119.795 120.400 0.040 0.000 2.476 85 K HA 0.291 4.611 4.320 -0.000 0.000 0.263 85 K C 0.227 176.899 176.600 0.119 0.000 1.086 85 K CA -0.058 56.362 56.287 0.223 0.000 0.880 85 K CB -0.200 32.421 32.500 0.200 0.000 1.128 85 K HN -0.131 nan 8.250 nan 0.000 0.497 86 L N -1.099 120.118 121.223 -0.010 0.000 2.502 86 L HA 0.284 4.624 4.340 -0.000 0.000 0.253 86 L C -0.490 176.258 176.870 -0.204 0.000 1.070 86 L CA -0.430 54.242 54.840 -0.280 0.000 0.871 86 L CB 2.069 43.676 42.059 -0.754 0.000 1.487 86 L HN 0.560 nan 8.230 nan 0.000 0.408 87 Q N -1.461 118.198 119.800 -0.236 0.000 3.093 87 Q HA 0.349 4.689 4.340 -0.000 0.000 0.324 87 Q C -1.308 174.686 176.000 -0.010 0.000 0.944 87 Q CA -0.745 55.042 55.803 -0.026 0.000 0.741 87 Q CB 0.427 29.198 28.738 0.055 0.000 2.994 87 Q HN 0.592 nan 8.270 nan 0.000 0.323 88 H N 0.616 119.707 119.070 0.035 0.000 2.897 88 H HA 0.351 4.907 4.556 -0.000 0.000 0.347 88 H C -0.907 174.452 175.328 0.052 0.000 1.068 88 H CA 0.549 56.654 56.048 0.096 0.000 1.426 88 H CB 0.227 30.044 29.762 0.090 0.000 1.410 88 H HN 0.315 nan 8.280 nan 0.000 0.597 89 I N 4.731 124.914 120.570 -0.647 0.000 2.418 89 I HA 0.140 4.310 4.170 -0.000 0.000 0.287 89 I C -0.665 175.152 176.117 -0.500 0.000 1.008 89 I CA -1.000 60.044 61.300 -0.427 0.000 1.104 89 I CB 1.632 39.582 38.000 -0.085 0.000 1.264 89 I HN 0.666 nan 8.210 nan 0.000 0.438 90 D N 6.337 126.564 120.400 -0.288 0.000 2.308 90 D HA 0.373 5.013 4.640 -0.000 0.000 0.251 90 D C -0.969 175.155 176.300 -0.293 0.000 1.127 90 D CA 0.583 54.564 54.000 -0.032 0.000 0.876 90 D CB 0.770 41.678 40.800 0.179 0.000 1.176 90 D HN 0.195 nan 8.370 nan 0.000 0.446 91 F N 1.559 121.373 119.950 -0.228 0.000 2.577 91 F HA 0.235 4.762 4.527 -0.000 0.000 0.344 91 F C -0.068 175.447 175.800 -0.474 0.000 1.145 91 F CA -1.089 56.750 58.000 -0.267 0.000 0.996 91 F CB 1.503 40.411 39.000 -0.153 0.000 1.248 91 F HN 0.080 nan 8.300 nan 0.000 0.447 92 V N 5.670 125.443 119.914 -0.236 0.000 2.732 92 V HA 0.461 4.581 4.120 -0.000 0.000 0.297 92 V C 0.089 176.161 176.094 -0.037 0.000 1.060 92 V CA -0.327 61.847 62.300 -0.211 0.000 1.038 92 V CB 1.386 33.125 31.823 -0.139 0.000 1.003 92 V HN 0.814 nan 8.190 nan 0.000 0.481 93 R N 3.623 124.102 120.500 -0.035 0.000 2.543 93 R HA 0.711 5.051 4.340 -0.000 0.000 0.268 93 R C 0.160 176.461 176.300 0.001 0.000 1.067 93 R CA 0.071 56.167 56.100 -0.006 0.000 1.142 93 R CB 1.308 31.605 30.300 -0.006 0.000 1.110 93 R HN 0.976 nan 8.270 nan 0.000 0.549 94 A N 0.000 122.820 122.820 -0.000 0.000 2.254 94 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 94 A CA 0.000 52.038 52.037 0.001 0.000 0.836 94 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486