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 2xo6_1_D DATA FIRST_RESID 9 DATA SEQUENCE EMKKGRGYVY QLEYHLIWCV KYRHQVLVGE VADGLKDILR DIAAQNGLEV DATA SEQUENCE ITMEVMPDHV HLLLSATPQQ AIPDFVKALK GASARRMFVA YPQLKEKLWG DATA SEQUENCE GNLWNPSYCI LTVSENTRAQ IQKFIESQ 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.538 176.600 -0.104 0.000 1.382 9 E CA 0.000 56.356 56.400 -0.072 0.000 0.976 9 E CB 0.000 29.663 29.700 -0.062 0.000 0.812 10 M N 2.581 122.115 119.600 -0.110 0.000 2.228 10 M HA 0.169 4.650 4.480 0.001 0.000 0.351 10 M C -0.386 175.775 176.300 -0.232 0.000 1.233 10 M CA 0.707 55.913 55.300 -0.156 0.000 1.129 10 M CB 0.605 33.138 32.600 -0.112 0.000 1.604 10 M HN -0.178 nan 8.290 nan 0.000 0.457 11 K N 3.677 123.815 120.400 -0.436 0.000 2.118 11 K HA 0.435 4.756 4.320 0.001 0.000 0.264 11 K C -0.844 175.443 176.600 -0.522 0.000 1.000 11 K CA -0.510 55.441 56.287 -0.560 0.000 0.929 11 K CB 0.991 32.959 32.500 -0.885 0.000 1.021 11 K HN 0.507 nan 8.250 nan 0.000 0.463 12 K N 0.394 120.675 120.400 -0.199 0.000 2.316 12 K HA 0.523 4.843 4.320 0.001 0.000 0.251 12 K C -0.453 176.229 176.600 0.137 0.000 0.934 12 K CA -0.846 55.438 56.287 -0.006 0.000 0.802 12 K CB 2.201 34.678 32.500 -0.038 0.000 1.171 12 K HN 0.740 nan 8.250 nan 0.000 0.426 13 G N 0.343 109.193 108.800 0.083 0.000 3.015 13 G HA2 0.230 4.190 3.960 0.001 0.000 0.281 13 G HA3 0.230 4.190 3.960 0.001 0.000 0.281 13 G C 0.113 174.712 174.900 -0.502 0.000 1.386 13 G CA -0.551 44.486 45.100 -0.105 0.000 0.959 13 G HN 0.535 nan 8.290 nan 0.000 0.522 14 R N -0.679 119.524 120.500 -0.494 0.000 2.103 14 R HA 0.008 4.348 4.340 0.001 0.000 0.242 14 R C 1.731 177.761 176.300 -0.450 0.000 1.142 14 R CA 2.511 58.401 56.100 -0.349 0.000 0.960 14 R CB -0.591 29.606 30.300 -0.171 0.000 0.858 14 R HN 0.606 nan 8.270 nan 0.000 0.439 15 G N -1.768 106.522 108.800 -0.849 0.000 3.863 15 G HA2 0.291 4.251 3.960 0.001 0.000 0.290 15 G HA3 0.291 4.251 3.960 0.001 0.000 0.290 15 G C -1.075 173.674 174.900 -0.251 0.000 1.018 15 G CA -0.060 44.821 45.100 -0.365 0.000 0.824 15 G HN 0.346 nan 8.290 nan 0.000 0.507 16 Y N -3.211 117.142 120.300 0.088 0.000 2.641 16 Y HA 0.689 5.239 4.550 0.001 0.000 0.333 16 Y C -1.183 174.840 175.900 0.206 0.000 1.174 16 Y CA -1.682 56.492 58.100 0.123 0.000 1.057 16 Y CB 1.033 39.553 38.460 0.099 0.000 1.322 16 Y HN -0.088 nan 8.280 nan 0.000 0.457 17 V N 2.508 122.635 119.914 0.355 0.000 2.735 17 V HA 0.736 4.856 4.120 0.001 0.000 0.310 17 V C -1.236 175.052 176.094 0.324 0.000 1.061 17 V CA -0.849 61.593 62.300 0.236 0.000 0.913 17 V CB 1.668 33.543 31.823 0.085 0.000 1.005 17 V HN 0.895 nan 8.190 nan 0.000 0.428 18 Y N 1.542 121.895 120.300 0.087 0.000 2.713 18 Y HA 0.747 5.297 4.550 0.001 0.000 0.335 18 Y C -0.929 174.982 175.900 0.019 0.000 1.222 18 Y CA -1.121 57.013 58.100 0.056 0.000 1.061 18 Y CB 1.868 40.373 38.460 0.074 0.000 1.314 18 Y HN 0.511 nan 8.280 nan 0.000 0.453 19 Q N 2.388 122.267 119.800 0.133 0.000 2.709 19 Q HA 0.528 4.869 4.340 0.001 0.000 0.232 19 Q C -2.467 173.562 176.000 0.048 0.000 0.856 19 Q CA -0.365 55.453 55.803 0.026 0.000 0.788 19 Q CB 1.236 29.945 28.738 -0.049 0.000 1.386 19 Q HN 0.845 nan 8.270 nan 0.000 0.453 20 L N 3.100 124.379 121.223 0.093 0.000 2.316 20 L HA 0.599 4.939 4.340 0.001 0.000 0.280 20 L C -0.536 176.212 176.870 -0.203 0.000 1.006 20 L CA -0.440 54.352 54.840 -0.080 0.000 0.836 20 L CB 1.779 43.873 42.059 0.059 0.000 1.221 20 L HN 0.546 nan 8.230 nan 0.000 0.418 21 E N 2.462 122.427 120.200 -0.391 0.000 2.288 21 E HA 0.633 4.984 4.350 0.001 0.000 0.268 21 E C -1.739 174.569 176.600 -0.486 0.000 0.885 21 E CA -0.735 55.501 56.400 -0.273 0.000 0.767 21 E CB 2.673 32.298 29.700 -0.125 0.000 1.220 21 E HN 0.287 nan 8.360 nan 0.000 0.427 22 Y N -0.304 120.041 120.300 0.074 0.000 2.553 22 Y HA 0.291 4.842 4.550 0.001 0.000 0.347 22 Y C -0.667 175.348 175.900 0.192 0.000 1.019 22 Y CA -0.930 57.260 58.100 0.150 0.000 1.032 22 Y CB 1.871 40.463 38.460 0.220 0.000 1.284 22 Y HN 0.532 nan 8.280 nan 0.000 0.466 23 H N 3.081 122.309 119.070 0.264 0.000 2.551 23 H HA 0.594 5.151 4.556 0.001 0.000 0.321 23 H C -1.789 173.678 175.328 0.230 0.000 1.028 23 H CA -0.985 55.181 56.048 0.197 0.000 1.215 23 H CB 1.212 31.063 29.762 0.149 0.000 1.414 23 H HN 0.595 nan 8.280 nan 0.000 0.480 24 L N 6.714 128.166 121.223 0.382 0.000 2.356 24 L HA 0.482 4.822 4.340 0.001 0.000 0.277 24 L C -1.769 175.183 176.870 0.137 0.000 0.996 24 L CA -0.533 54.465 54.840 0.264 0.000 0.822 24 L CB 1.191 43.464 42.059 0.357 0.000 1.256 24 L HN 0.573 nan 8.230 nan 0.000 0.413 25 I N 5.073 125.667 120.570 0.041 0.000 2.533 25 I HA 0.656 4.827 4.170 0.001 0.000 0.290 25 I C -1.157 174.986 176.117 0.043 0.000 1.056 25 I CA -0.079 61.130 61.300 -0.150 0.000 1.057 25 I CB 1.699 39.515 38.000 -0.307 0.000 1.240 25 I HN 0.767 nan 8.210 nan 0.000 0.423 26 W N 4.452 125.647 121.300 -0.176 0.000 3.062 26 W HA 0.842 5.503 4.660 0.001 0.000 0.336 26 W C -1.792 174.667 176.519 -0.099 0.000 1.224 26 W CA -0.851 56.399 57.345 -0.158 0.000 1.159 26 W CB 0.516 29.825 29.460 -0.251 0.000 1.454 26 W HN 0.486 nan 8.180 nan 0.000 0.569 27 C N 1.012 120.426 119.300 0.190 0.000 2.505 27 C HA 0.736 5.196 4.460 0.001 0.000 0.358 27 C C 0.490 175.734 174.990 0.423 0.000 1.226 27 C CA -0.682 58.452 59.018 0.194 0.000 1.900 27 C CB 1.520 29.330 27.740 0.116 0.000 2.306 27 C HN 0.526 nan 8.230 nan 0.000 0.512 28 V N 2.117 122.243 119.914 0.354 0.000 2.775 28 V HA 0.159 4.280 4.120 0.001 0.000 0.299 28 V C 0.351 176.505 176.094 0.101 0.000 1.062 28 V CA -0.086 62.408 62.300 0.323 0.000 1.063 28 V CB 0.895 32.828 31.823 0.183 0.000 0.994 28 V HN 0.831 nan 8.190 nan 0.000 0.483 29 K N 3.640 124.016 120.400 -0.041 0.000 2.489 29 K HA 0.017 4.338 4.320 0.001 0.000 0.278 29 K C -0.009 176.283 176.600 -0.514 0.000 1.000 29 K CA 0.609 56.679 56.287 -0.361 0.000 1.012 29 K CB -0.534 31.659 32.500 -0.512 0.000 0.903 29 K HN 0.615 nan 8.250 nan 0.000 0.485 30 Y N 1.254 121.428 120.300 -0.209 0.000 4.916 30 Y HA -0.395 4.155 4.550 0.001 0.000 0.247 30 Y C 0.714 176.492 175.900 -0.205 0.000 0.962 30 Y CA 0.836 58.754 58.100 -0.304 0.000 1.933 30 Y CB -1.468 36.583 38.460 -0.683 0.000 1.451 30 Y HN 0.857 nan 8.280 nan 0.000 0.539 31 R N 0.299 120.787 120.500 -0.019 0.000 3.641 31 R HA -0.211 4.130 4.340 0.001 0.000 0.286 31 R C -0.347 176.053 176.300 0.167 0.000 1.153 31 R CA 0.905 57.051 56.100 0.076 0.000 0.775 31 R CB -1.767 28.584 30.300 0.084 0.000 1.215 31 R HN 0.706 nan 8.270 nan 0.000 0.474 32 H N 0.400 119.543 119.070 0.122 0.000 2.815 32 H HA 0.029 4.586 4.556 0.001 0.000 0.350 32 H C 0.533 175.902 175.328 0.069 0.000 1.080 32 H CA -0.099 56.006 56.048 0.095 0.000 1.433 32 H CB 0.615 30.435 29.762 0.096 0.000 1.432 32 H HN 0.213 nan 8.280 nan 0.000 0.592 33 Q N 3.269 123.174 119.800 0.176 0.000 3.207 33 Q HA 0.043 4.383 4.340 0.001 0.000 0.335 33 Q C 0.961 176.995 176.000 0.055 0.000 1.374 33 Q CA -0.204 55.656 55.803 0.096 0.000 1.023 33 Q CB 0.345 29.123 28.738 0.068 0.000 1.576 33 Q HN 0.563 nan 8.270 nan 0.000 0.515 34 V N -2.909 117.042 119.914 0.061 0.000 3.590 34 V HA 0.073 4.193 4.120 0.001 0.000 0.265 34 V C 0.661 176.734 176.094 -0.035 0.000 1.239 34 V CA 0.117 62.423 62.300 0.011 0.000 1.117 34 V CB 0.060 31.891 31.823 0.013 0.000 0.818 34 V HN 0.302 nan 8.190 nan 0.000 0.451 35 L N 4.111 125.320 121.223 -0.023 0.000 2.391 35 L HA 0.457 4.798 4.340 0.001 0.000 0.249 35 L C 0.072 176.906 176.870 -0.060 0.000 1.308 35 L CA 0.033 54.844 54.840 -0.048 0.000 1.209 35 L CB -0.523 41.530 42.059 -0.010 0.000 1.401 35 L HN 0.486 nan 8.230 nan 0.000 0.416 36 V N -1.695 118.174 119.914 -0.075 0.000 3.141 36 V HA 1.027 5.148 4.120 0.001 0.000 0.312 36 V C 0.838 176.881 176.094 -0.084 0.000 1.157 36 V CA -0.227 62.035 62.300 -0.064 0.000 1.041 36 V CB 1.131 32.929 31.823 -0.042 0.000 1.071 36 V HN 0.602 nan 8.190 nan 0.000 0.441 37 G N 1.089 109.852 108.800 -0.062 0.000 2.672 37 G HA2 -0.333 3.627 3.960 0.001 0.000 0.324 37 G HA3 -0.333 3.627 3.960 0.001 0.000 0.324 37 G C 0.667 175.517 174.900 -0.084 0.000 1.286 37 G CA 1.195 46.261 45.100 -0.058 0.000 1.004 37 G HN 1.084 nan 8.290 nan 0.000 0.548 38 E N -0.308 119.837 120.200 -0.091 0.000 2.153 38 E HA -0.003 4.347 4.350 0.001 0.000 0.194 38 E C 2.783 179.191 176.600 -0.321 0.000 0.988 38 E CA 1.088 57.422 56.400 -0.109 0.000 0.811 38 E CB -0.138 29.549 29.700 -0.022 0.000 0.746 38 E HN 0.305 nan 8.360 nan 0.000 0.466 39 V N 1.279 120.921 119.914 -0.454 0.000 2.343 39 V HA -0.276 3.844 4.120 0.001 0.000 0.247 39 V C 2.319 178.202 176.094 -0.351 0.000 1.051 39 V CA 1.855 63.741 62.300 -0.691 0.000 1.036 39 V CB -0.664 30.873 31.823 -0.477 0.000 0.654 39 V HN 0.317 nan 8.190 nan 0.000 0.451 40 A N 0.013 122.718 122.820 -0.190 0.000 1.877 40 A HA -0.258 4.063 4.320 0.001 0.000 0.216 40 A C 2.006 179.555 177.584 -0.058 0.000 1.186 40 A CA 2.090 54.070 52.037 -0.095 0.000 0.620 40 A CB -0.690 18.267 19.000 -0.071 0.000 0.822 40 A HN 0.538 nan 8.150 nan 0.000 0.443 41 D N -0.372 119.994 120.400 -0.058 0.000 2.144 41 D HA -0.081 4.559 4.640 0.001 0.000 0.199 41 D C 2.051 178.374 176.300 0.038 0.000 0.984 41 D CA 1.455 55.451 54.000 -0.007 0.000 0.834 41 D CB -0.727 40.073 40.800 -0.000 0.000 0.955 41 D HN 0.452 nan 8.370 nan 0.000 0.465 42 G N 0.902 109.728 108.800 0.044 0.000 2.408 42 G HA2 -0.204 3.757 3.960 0.001 0.000 0.217 42 G HA3 -0.204 3.757 3.960 0.001 0.000 0.217 42 G C 1.627 176.633 174.900 0.175 0.000 1.150 42 G CA 0.543 45.767 45.100 0.207 0.000 0.776 42 G HN 0.255 nan 8.290 nan 0.000 0.542 43 L N 0.597 121.881 121.223 0.101 0.000 2.046 43 L HA 0.079 4.419 4.340 0.001 0.000 0.208 43 L C 2.678 179.628 176.870 0.133 0.000 1.077 43 L CA 1.998 56.926 54.840 0.148 0.000 0.747 43 L CB -0.481 41.669 42.059 0.152 0.000 0.896 43 L HN 0.120 nan 8.230 nan 0.000 0.432 44 K N -0.547 119.903 120.400 0.082 0.000 2.063 44 K HA -0.237 4.084 4.320 0.001 0.000 0.208 44 K C 1.883 178.528 176.600 0.075 0.000 1.048 44 K CA 1.788 58.115 56.287 0.066 0.000 0.928 44 K CB -0.351 32.170 32.500 0.034 0.000 0.713 44 K HN 0.432 nan 8.250 nan 0.000 0.442 45 D N 0.727 121.175 120.400 0.079 0.000 2.144 45 D HA -0.088 4.553 4.640 0.001 0.000 0.200 45 D C 1.718 178.069 176.300 0.085 0.000 0.978 45 D CA 0.842 54.886 54.000 0.075 0.000 0.833 45 D CB 0.101 40.947 40.800 0.076 0.000 0.961 45 D HN 0.097 nan 8.370 nan 0.000 0.470 46 I N -0.082 120.555 120.570 0.111 0.000 2.252 46 I HA -0.201 3.970 4.170 0.001 0.000 0.245 46 I C 2.172 178.358 176.117 0.115 0.000 1.102 46 I CA 0.614 61.983 61.300 0.115 0.000 1.385 46 I CB -0.072 38.017 38.000 0.149 0.000 1.064 46 I HN 0.112 nan 8.210 nan 0.000 0.414 47 L N -0.000 121.303 121.223 0.134 0.000 2.093 47 L HA -0.171 4.170 4.340 0.001 0.000 0.208 47 L C 2.700 179.623 176.870 0.088 0.000 1.085 47 L CA 1.260 56.180 54.840 0.133 0.000 0.755 47 L CB -0.526 41.635 42.059 0.170 0.000 0.904 47 L HN 0.165 nan 8.230 nan 0.000 0.435 48 R N -0.151 120.392 120.500 0.071 0.000 2.075 48 R HA -0.138 4.202 4.340 0.001 0.000 0.232 48 R C 1.895 178.220 176.300 0.042 0.000 1.126 48 R CA 1.388 57.517 56.100 0.049 0.000 0.963 48 R CB -0.299 30.025 30.300 0.040 0.000 0.858 48 R HN 0.329 nan 8.270 nan 0.000 0.435 49 D N 0.744 121.173 120.400 0.048 0.000 2.097 49 D HA -0.131 4.510 4.640 0.001 0.000 0.195 49 D C 1.893 178.215 176.300 0.038 0.000 0.989 49 D CA 1.121 55.145 54.000 0.041 0.000 0.827 49 D CB -0.165 40.661 40.800 0.044 0.000 0.966 49 D HN 0.180 nan 8.370 nan 0.000 0.456 50 I N 1.126 121.724 120.570 0.047 0.000 2.226 50 I HA -0.274 3.897 4.170 0.001 0.000 0.245 50 I C 2.447 178.579 176.117 0.025 0.000 1.100 50 I CA 1.084 62.408 61.300 0.039 0.000 1.374 50 I CB -0.171 37.859 38.000 0.049 0.000 1.057 50 I HN -0.071 nan 8.210 nan 0.000 0.413 51 A N 0.651 123.486 122.820 0.026 0.000 1.877 51 A HA -0.180 4.140 4.320 0.001 0.000 0.216 51 A C 2.535 180.121 177.584 0.003 0.000 1.186 51 A CA 1.921 53.961 52.037 0.006 0.000 0.620 51 A CB -0.932 18.071 19.000 0.005 0.000 0.822 51 A HN 0.428 nan 8.150 nan 0.000 0.443 52 A N -0.868 121.959 122.820 0.013 0.000 1.933 52 A HA -0.187 4.134 4.320 0.001 0.000 0.218 52 A C 2.064 179.656 177.584 0.013 0.000 1.175 52 A CA 1.661 53.705 52.037 0.012 0.000 0.628 52 A CB -0.491 18.519 19.000 0.016 0.000 0.814 52 A HN 0.661 nan 8.150 nan 0.000 0.444 53 Q N -0.552 119.257 119.800 0.015 0.000 2.378 53 Q HA 0.045 4.386 4.340 0.001 0.000 0.205 53 Q C 0.733 176.740 176.000 0.013 0.000 0.954 53 Q CA 0.770 56.582 55.803 0.015 0.000 0.901 53 Q CB 0.077 28.826 28.738 0.018 0.000 0.981 53 Q HN 0.618 nan 8.270 nan 0.000 0.483 54 N N -0.627 118.079 118.700 0.009 0.000 2.238 54 N HA 0.089 4.829 4.740 0.001 0.000 0.222 54 N C 0.142 175.653 175.510 0.002 0.000 1.133 54 N CA 0.613 53.667 53.050 0.007 0.000 0.854 54 N CB 1.471 39.962 38.487 0.007 0.000 1.041 54 N HN 0.284 nan 8.380 nan 0.000 0.510 55 G N 1.391 110.194 108.800 0.004 0.000 2.176 55 G HA2 -0.261 3.699 3.960 0.001 0.000 0.252 55 G HA3 -0.261 3.699 3.960 0.001 0.000 0.252 55 G C -0.117 174.777 174.900 -0.009 0.000 1.024 55 G CA 0.236 45.340 45.100 0.007 0.000 0.755 55 G HN 0.242 nan 8.290 nan 0.000 0.507 56 L N -0.657 120.547 121.223 -0.033 0.000 2.330 56 L HA 0.692 5.033 4.340 0.001 0.000 0.271 56 L C 0.349 177.196 176.870 -0.038 0.000 1.013 56 L CA -0.995 53.801 54.840 -0.073 0.000 0.816 56 L CB 1.622 43.598 42.059 -0.138 0.000 1.287 56 L HN 0.130 nan 8.230 nan 0.000 0.435 57 E N 0.934 121.113 120.200 -0.035 0.000 2.183 57 E HA 0.407 4.758 4.350 0.001 0.000 0.271 57 E C -1.286 175.303 176.600 -0.019 0.000 0.919 57 E CA -0.757 55.634 56.400 -0.015 0.000 0.781 57 E CB 2.837 32.537 29.700 -0.001 0.000 1.140 57 E HN 0.185 nan 8.360 nan 0.000 0.402 58 V N 4.909 124.818 119.914 -0.008 0.000 2.406 58 V HA 0.125 4.245 4.120 0.001 0.000 0.272 58 V C 0.908 176.999 176.094 -0.005 0.000 1.043 58 V CA 0.177 62.475 62.300 -0.002 0.000 0.915 58 V CB 0.771 32.599 31.823 0.008 0.000 0.988 58 V HN 0.736 nan 8.190 nan 0.000 0.466 59 I N 3.027 123.592 120.570 -0.008 0.000 2.385 59 I HA 0.074 4.245 4.170 0.001 0.000 0.244 59 I C 0.753 176.857 176.117 -0.022 0.000 1.089 59 I CA 1.110 62.399 61.300 -0.017 0.000 1.410 59 I CB 0.324 38.309 38.000 -0.024 0.000 1.117 59 I HN 0.604 nan 8.210 nan 0.000 0.429 60 T N 1.146 115.688 114.554 -0.021 0.000 2.894 60 T HA 0.548 4.899 4.350 0.001 0.000 0.309 60 T C -0.980 173.714 174.700 -0.010 0.000 1.208 60 T CA -0.492 61.592 62.100 -0.028 0.000 1.016 60 T CB 2.729 71.562 68.868 -0.058 0.000 1.192 60 T HN 0.014 nan 8.240 nan 0.000 0.491 61 M N 2.211 121.805 119.600 -0.010 0.000 2.322 61 M HA 0.572 5.052 4.480 0.001 0.000 0.286 61 M C -2.018 174.276 176.300 -0.009 0.000 1.111 61 M CA -0.440 54.861 55.300 0.001 0.000 0.941 61 M CB 1.813 34.417 32.600 0.005 0.000 1.671 61 M HN 0.431 nan 8.290 nan 0.000 0.470 62 E N 2.925 123.127 120.200 0.003 0.000 2.340 62 E HA 0.634 4.985 4.350 0.001 0.000 0.273 62 E C -1.617 174.962 176.600 -0.035 0.000 0.891 62 E CA -0.627 55.767 56.400 -0.010 0.000 0.757 62 E CB 2.944 32.635 29.700 -0.015 0.000 1.231 62 E HN 0.533 nan 8.360 nan 0.000 0.439 63 V N 2.893 122.763 119.914 -0.072 0.000 2.531 63 V HA 0.418 4.539 4.120 0.001 0.000 0.301 63 V C -0.225 175.771 176.094 -0.163 0.000 1.034 63 V CA -0.603 61.616 62.300 -0.135 0.000 0.865 63 V CB 1.503 33.271 31.823 -0.091 0.000 0.995 63 V HN 0.620 nan 8.190 nan 0.000 0.424 64 M N 5.685 125.103 119.600 -0.304 0.000 2.613 64 M HA 0.493 4.973 4.480 0.001 0.000 0.301 64 M C -1.710 174.466 176.300 -0.208 0.000 1.205 64 M CA -1.747 53.369 55.300 -0.306 0.000 0.950 64 M CB 1.426 33.673 32.600 -0.588 0.000 1.585 64 M HN 0.238 nan 8.290 nan 0.000 0.490 65 P HA -0.135 nan 4.420 nan 0.000 0.219 65 P C -0.271 177.034 177.300 0.007 0.000 1.146 65 P CA 1.287 64.366 63.100 -0.036 0.000 0.808 65 P CB 0.045 31.744 31.700 -0.001 0.000 0.779 66 D N -3.597 116.820 120.400 0.027 0.000 2.500 66 D HA 0.016 4.656 4.640 0.001 0.000 0.217 66 D C 0.494 176.890 176.300 0.161 0.000 1.159 66 D CA -0.152 53.922 54.000 0.123 0.000 0.828 66 D CB -0.515 40.386 40.800 0.168 0.000 1.039 66 D HN 0.297 nan 8.370 nan 0.000 0.512 67 H N -2.205 116.834 119.070 -0.052 0.000 2.981 67 H HA 0.646 5.203 4.556 0.001 0.000 0.327 67 H C -1.795 173.326 175.328 -0.345 0.000 1.342 67 H CA -0.977 54.944 56.048 -0.210 0.000 1.123 67 H CB 0.899 30.524 29.762 -0.228 0.000 1.851 67 H HN -0.182 nan 8.280 nan 0.000 0.531 68 V N 1.597 121.145 119.914 -0.611 0.000 2.735 68 V HA 0.301 4.422 4.120 0.001 0.000 0.310 68 V C -0.391 175.297 176.094 -0.677 0.000 1.061 68 V CA -0.716 61.155 62.300 -0.715 0.000 0.913 68 V CB 1.897 32.978 31.823 -1.237 0.000 1.005 68 V HN 0.748 nan 8.190 nan 0.000 0.428 69 H N 3.954 122.878 119.070 -0.243 0.000 2.469 69 H HA 0.680 5.236 4.556 0.001 0.000 0.342 69 H C -1.193 174.102 175.328 -0.055 0.000 1.115 69 H CA -0.577 55.453 56.048 -0.031 0.000 1.204 69 H CB 2.476 32.311 29.762 0.121 0.000 1.492 69 H HN 0.419 nan 8.280 nan 0.000 0.499 70 L N 4.117 125.434 121.223 0.157 0.000 2.436 70 L HA 0.334 4.675 4.340 0.001 0.000 0.268 70 L C -1.906 175.079 176.870 0.193 0.000 0.974 70 L CA -0.770 54.145 54.840 0.125 0.000 0.826 70 L CB 1.786 43.916 42.059 0.118 0.000 1.291 70 L HN 0.367 nan 8.230 nan 0.000 0.406 71 L N 6.104 127.381 121.223 0.090 0.000 2.305 71 L HA 0.779 5.120 4.340 0.001 0.000 0.284 71 L C -1.110 175.792 176.870 0.053 0.000 1.013 71 L CA -0.329 54.549 54.840 0.064 0.000 0.819 71 L CB 1.317 43.352 42.059 -0.040 0.000 1.227 71 L HN 0.712 nan 8.230 nan 0.000 0.417 72 L N 1.938 123.206 121.223 0.075 0.000 2.376 72 L HA 0.875 5.216 4.340 0.001 0.000 0.258 72 L C -0.441 176.447 176.870 0.030 0.000 1.013 72 L CA -0.631 54.218 54.840 0.015 0.000 0.822 72 L CB 1.889 43.910 42.059 -0.063 0.000 1.388 72 L HN 0.411 nan 8.230 nan 0.000 0.413 73 S N 0.184 115.882 115.700 -0.004 0.000 2.503 73 S HA 0.973 5.443 4.470 0.001 0.000 0.301 73 S C -0.557 174.052 174.600 0.015 0.000 1.087 73 S CA 0.273 58.489 58.200 0.026 0.000 1.042 73 S CB 1.265 64.478 63.200 0.022 0.000 1.043 73 S HN 1.316 nan 8.310 nan 0.000 0.489 74 A N 2.271 125.144 122.820 0.088 0.000 2.552 74 A HA 0.884 5.205 4.320 0.001 0.000 0.288 74 A C -0.012 177.626 177.584 0.090 0.000 1.193 74 A CA -0.524 51.537 52.037 0.041 0.000 0.713 74 A CB 0.945 19.897 19.000 -0.081 0.000 1.305 74 A HN 0.978 nan 8.150 nan 0.000 0.424 75 T N -2.404 112.117 114.554 -0.055 0.000 2.923 75 T HA 0.608 4.958 4.350 0.001 0.000 0.281 75 T C -2.283 172.163 174.700 -0.424 0.000 0.995 75 T CA -1.616 60.236 62.100 -0.413 0.000 0.985 75 T CB 1.165 69.831 68.868 -0.336 0.000 1.114 75 T HN 0.189 nan 8.240 nan 0.000 0.548 76 P HA 0.035 nan 4.420 nan 0.000 0.226 76 P C 1.137 178.237 177.300 -0.334 0.000 1.153 76 P CA 0.666 63.480 63.100 -0.477 0.000 0.777 76 P CB 0.036 31.321 31.700 -0.691 0.000 0.794 77 Q N -1.006 118.588 119.800 -0.343 0.000 2.451 77 Q HA 0.028 4.369 4.340 0.001 0.000 0.206 77 Q C 0.494 176.441 176.000 -0.089 0.000 0.947 77 Q CA 0.695 56.382 55.803 -0.195 0.000 0.937 77 Q CB -0.383 28.261 28.738 -0.157 0.000 1.025 77 Q HN 0.418 nan 8.270 nan 0.000 0.511 78 Q N 0.284 120.057 119.800 -0.044 0.000 2.456 78 Q HA 0.527 4.868 4.340 0.001 0.000 0.234 78 Q C -0.853 175.211 176.000 0.107 0.000 1.061 78 Q CA -0.516 55.326 55.803 0.066 0.000 0.896 78 Q CB 1.260 30.067 28.738 0.116 0.000 1.233 78 Q HN 0.189 nan 8.270 nan 0.000 0.506 79 A N 2.512 125.319 122.820 -0.022 0.000 2.445 79 A HA 0.128 4.449 4.320 0.001 0.000 0.242 79 A C 0.961 178.282 177.584 -0.439 0.000 1.075 79 A CA -0.192 51.759 52.037 -0.143 0.000 0.777 79 A CB 0.265 19.181 19.000 -0.141 0.000 1.013 79 A HN 0.937 nan 8.150 nan 0.000 0.493 80 I N 1.723 121.904 120.570 -0.649 0.000 2.163 80 I HA -0.169 4.002 4.170 0.001 0.000 0.243 80 I C -0.657 174.816 176.117 -1.074 0.000 1.085 80 I CA 1.680 62.190 61.300 -1.317 0.000 1.347 80 I CB -0.961 36.594 38.000 -0.742 0.000 1.044 80 I HN 0.504 nan 8.210 nan 0.000 0.408 81 P HA -0.119 nan 4.420 nan 0.000 0.218 81 P C 0.880 177.928 177.300 -0.420 0.000 1.149 81 P CA 1.323 64.165 63.100 -0.430 0.000 0.817 81 P CB -0.012 31.569 31.700 -0.199 0.000 0.785 82 D N -0.833 119.353 120.400 -0.355 0.000 2.097 82 D HA -0.136 4.505 4.640 0.001 0.000 0.197 82 D C 1.749 177.946 176.300 -0.173 0.000 0.984 82 D CA 1.152 55.022 54.000 -0.216 0.000 0.826 82 D CB -0.900 39.824 40.800 -0.127 0.000 0.973 82 D HN 0.337 nan 8.370 nan 0.000 0.460 83 F N -0.207 119.612 119.950 -0.218 0.000 2.367 83 F HA 0.031 4.558 4.527 0.001 0.000 0.298 83 F C 1.991 177.616 175.800 -0.293 0.000 1.094 83 F CA 0.196 58.066 58.000 -0.216 0.000 1.409 83 F CB -0.646 38.242 39.000 -0.186 0.000 1.064 83 F HN -0.241 nan 8.300 nan 0.000 0.528 84 V N 1.409 121.064 119.914 -0.430 0.000 2.358 84 V HA -0.259 3.862 4.120 0.001 0.000 0.246 84 V C 2.696 178.513 176.094 -0.462 0.000 1.047 84 V CA 2.180 64.154 62.300 -0.543 0.000 1.035 84 V CB -0.742 30.447 31.823 -1.057 0.000 0.658 84 V HN 0.417 nan 8.190 nan 0.000 0.452 85 K N 0.486 120.670 120.400 -0.359 0.000 2.026 85 K HA -0.197 4.124 4.320 0.001 0.000 0.208 85 K C 2.207 178.703 176.600 -0.173 0.000 1.048 85 K CA 1.672 57.814 56.287 -0.241 0.000 0.929 85 K CB -0.343 32.054 32.500 -0.171 0.000 0.713 85 K HN 0.410 nan 8.250 nan 0.000 0.439 86 A N 1.229 123.972 122.820 -0.127 0.000 1.902 86 A HA -0.129 4.191 4.320 0.001 0.000 0.217 86 A C 2.133 179.671 177.584 -0.078 0.000 1.181 86 A CA 1.405 53.402 52.037 -0.067 0.000 0.623 86 A CB -0.534 18.455 19.000 -0.018 0.000 0.818 86 A HN 0.323 nan 8.150 nan 0.000 0.443 87 L N -1.174 119.967 121.223 -0.137 0.000 2.068 87 L HA -0.107 4.234 4.340 0.001 0.000 0.204 87 L C 2.599 179.293 176.870 -0.293 0.000 1.076 87 L CA 1.527 56.270 54.840 -0.162 0.000 0.753 87 L CB -0.364 41.592 42.059 -0.172 0.000 0.910 87 L HN 0.284 nan 8.230 nan 0.000 0.439 88 K N -0.049 120.012 120.400 -0.566 0.000 2.062 88 K HA -0.033 4.288 4.320 0.001 0.000 0.205 88 K C 2.149 178.740 176.600 -0.015 0.000 1.051 88 K CA 1.142 57.046 56.287 -0.638 0.000 0.941 88 K CB -0.419 31.477 32.500 -1.007 0.000 0.719 88 K HN 0.329 nan 8.250 nan 0.000 0.440 89 G N 1.185 109.951 108.800 -0.057 0.000 2.404 89 G HA2 -0.249 3.712 3.960 0.001 0.000 0.215 89 G HA3 -0.249 3.712 3.960 0.001 0.000 0.215 89 G C 1.631 176.582 174.900 0.085 0.000 1.174 89 G CA 0.956 46.080 45.100 0.041 0.000 0.780 89 G HN 0.342 nan 8.290 nan 0.000 0.537 90 A N 1.203 124.055 122.820 0.053 0.000 1.897 90 A HA 0.023 4.343 4.320 0.001 0.000 0.215 90 A C 2.740 180.400 177.584 0.127 0.000 1.181 90 A CA 2.417 54.499 52.037 0.074 0.000 0.620 90 A CB -0.732 18.296 19.000 0.047 0.000 0.821 90 A HN 0.725 nan 8.150 nan 0.000 0.443 91 S N 0.387 116.197 115.700 0.182 0.000 2.382 91 S HA -0.008 4.462 4.470 0.001 0.000 0.228 91 S C 2.071 176.821 174.600 0.251 0.000 1.027 91 S CA 1.363 59.726 58.200 0.272 0.000 0.991 91 S CB -0.672 62.779 63.200 0.419 0.000 0.823 91 S HN 0.860 nan 8.310 nan 0.000 0.469 92 A N 2.786 125.773 122.820 0.279 0.000 1.877 92 A HA -0.039 4.282 4.320 0.001 0.000 0.216 92 A C 2.279 179.928 177.584 0.109 0.000 1.186 92 A CA 1.829 53.872 52.037 0.009 0.000 0.620 92 A CB -0.859 18.157 19.000 0.026 0.000 0.822 92 A HN 0.557 nan 8.150 nan 0.000 0.443 93 R N -0.178 120.416 120.500 0.158 0.000 2.080 93 R HA -0.137 4.203 4.340 0.001 0.000 0.236 93 R C 2.143 178.527 176.300 0.139 0.000 1.137 93 R CA 1.959 58.156 56.100 0.162 0.000 0.943 93 R CB -0.414 29.949 30.300 0.105 0.000 0.846 93 R HN 0.388 nan 8.270 nan 0.000 0.431 94 R N -0.135 120.427 120.500 0.104 0.000 2.096 94 R HA -0.037 4.304 4.340 0.001 0.000 0.235 94 R C 2.180 178.520 176.300 0.067 0.000 1.127 94 R CA 1.395 57.542 56.100 0.078 0.000 0.968 94 R CB -0.618 29.731 30.300 0.081 0.000 0.861 94 R HN 0.354 nan 8.270 nan 0.000 0.440 95 M N -0.314 119.321 119.600 0.058 0.000 2.086 95 M HA -0.085 4.395 4.480 0.001 0.000 0.261 95 M C 2.266 178.580 176.300 0.022 0.000 1.067 95 M CA 1.420 56.745 55.300 0.043 0.000 1.116 95 M CB -0.947 31.570 32.600 -0.138 0.000 1.348 95 M HN 0.016 nan 8.290 nan 0.000 0.407 96 F N -0.273 119.698 119.950 0.035 0.000 2.216 96 F HA -0.184 4.343 4.527 0.001 0.000 0.300 96 F C 2.411 178.216 175.800 0.009 0.000 1.085 96 F CA 0.666 58.681 58.000 0.024 0.000 1.326 96 F CB -0.422 38.576 39.000 -0.004 0.000 1.027 96 F HN -0.110 nan 8.300 nan 0.000 0.497 97 V N -0.460 119.552 119.914 0.163 0.000 2.379 97 V HA -0.237 3.884 4.120 0.001 0.000 0.245 97 V C 2.447 178.511 176.094 -0.049 0.000 1.044 97 V CA 1.719 64.053 62.300 0.056 0.000 1.036 97 V CB -1.028 30.814 31.823 0.032 0.000 0.664 97 V HN 0.332 nan 8.190 nan 0.000 0.453 98 A N -1.400 121.331 122.820 -0.149 0.000 1.968 98 A HA -0.061 4.259 4.320 0.001 0.000 0.217 98 A C 0.985 178.108 177.584 -0.767 0.000 1.169 98 A CA 1.137 52.886 52.037 -0.481 0.000 0.638 98 A CB -0.303 18.313 19.000 -0.639 0.000 0.812 98 A HN 0.629 nan 8.150 nan 0.000 0.446 99 Y N -1.729 118.590 120.300 0.031 0.000 2.662 99 Y HA 0.326 4.877 4.550 0.001 0.000 0.358 99 Y C -2.111 173.832 175.900 0.071 0.000 1.041 99 Y CA -2.023 56.094 58.100 0.028 0.000 1.184 99 Y CB 0.944 39.396 38.460 -0.013 0.000 1.114 99 Y HN 0.133 nan 8.280 nan 0.000 0.650 100 P HA -0.266 nan 4.420 nan 0.000 0.218 100 P C 1.599 179.008 177.300 0.182 0.000 1.146 100 P CA 1.557 64.755 63.100 0.162 0.000 0.813 100 P CB 0.314 32.069 31.700 0.093 0.000 0.778 101 Q N -0.201 119.701 119.800 0.169 0.000 2.291 101 Q HA -0.135 4.206 4.340 0.001 0.000 0.206 101 Q C 1.876 177.975 176.000 0.166 0.000 0.976 101 Q CA 1.303 57.193 55.803 0.146 0.000 0.875 101 Q CB -1.364 27.444 28.738 0.117 0.000 0.927 101 Q HN 0.319 nan 8.270 nan 0.000 0.450 102 L N 0.685 122.027 121.223 0.198 0.000 2.191 102 L HA -0.120 4.221 4.340 0.001 0.000 0.212 102 L C 2.420 179.497 176.870 0.345 0.000 1.103 102 L CA 1.115 56.074 54.840 0.198 0.000 0.769 102 L CB -0.380 41.710 42.059 0.052 0.000 0.908 102 L HN 0.145 nan 8.230 nan 0.000 0.438 103 K N 0.241 120.860 120.400 0.365 0.000 2.360 103 K HA -0.175 4.145 4.320 0.001 0.000 0.201 103 K C 1.722 178.515 176.600 0.321 0.000 1.046 103 K CA 0.890 57.368 56.287 0.318 0.000 0.945 103 K CB -0.064 32.555 32.500 0.198 0.000 0.750 103 K HN 0.484 nan 8.250 nan 0.000 0.464 104 E N 0.770 121.122 120.200 0.253 0.000 2.085 104 E HA -0.192 4.158 4.350 0.001 0.000 0.194 104 E C 1.250 178.070 176.600 0.368 0.000 0.994 104 E CA 1.447 57.984 56.400 0.229 0.000 0.801 104 E CB 0.099 29.882 29.700 0.137 0.000 0.743 104 E HN 0.135 nan 8.360 nan 0.000 0.453 105 K N -0.623 119.985 120.400 0.347 0.000 2.402 105 K HA 0.262 4.583 4.320 0.001 0.000 0.204 105 K C -0.304 176.437 176.600 0.236 0.000 1.056 105 K CA -0.010 56.495 56.287 0.364 0.000 1.069 105 K CB 1.069 33.618 32.500 0.081 0.000 0.888 105 K HN -0.074 nan 8.250 nan 0.000 0.546 106 L N 1.374 122.754 121.223 0.263 0.000 2.457 106 L HA 0.308 4.649 4.340 0.001 0.000 0.252 106 L C -0.694 176.246 176.870 0.116 0.000 1.132 106 L CA -0.556 54.367 54.840 0.138 0.000 0.938 106 L CB 0.488 42.751 42.059 0.340 0.000 1.246 106 L HN 0.343 nan 8.230 nan 0.000 0.476 107 W N 0.305 121.672 121.300 0.111 0.000 3.127 107 W HA 0.415 5.075 4.660 0.001 0.000 0.344 107 W C 1.083 177.587 176.519 -0.025 0.000 1.151 107 W CA -0.181 57.166 57.345 0.003 0.000 1.765 107 W CB -0.106 29.360 29.460 0.010 0.000 1.085 107 W HN 0.295 nan 8.180 nan 0.000 0.596 108 G N 0.676 109.300 108.800 -0.293 0.000 3.088 108 G HA2 0.333 4.293 3.960 0.001 0.000 0.212 108 G HA3 0.333 4.293 3.960 0.001 0.000 0.212 108 G C 1.369 176.211 174.900 -0.097 0.000 1.173 108 G CA 0.194 45.211 45.100 -0.138 0.000 0.779 108 G HN 0.923 nan 8.290 nan 0.000 0.540 109 G N -0.533 108.158 108.800 -0.181 0.000 2.157 109 G HA2 -0.234 3.726 3.960 0.001 0.000 0.239 109 G HA3 -0.234 3.726 3.960 0.001 0.000 0.239 109 G C -0.105 174.739 174.900 -0.093 0.000 0.982 109 G CA 0.023 45.002 45.100 -0.201 0.000 0.650 109 G HN 0.636 nan 8.290 nan 0.000 0.527 110 N N -0.603 118.086 118.700 -0.018 0.000 2.295 110 N HA 0.622 5.363 4.740 0.001 0.000 0.293 110 N C 0.540 176.126 175.510 0.127 0.000 1.040 110 N CA -0.855 52.226 53.050 0.050 0.000 0.840 110 N CB 2.040 40.488 38.487 -0.064 0.000 1.468 110 N HN 0.086 nan 8.380 nan 0.000 0.478 111 L N 0.895 122.112 121.223 -0.010 0.000 2.253 111 L HA 0.484 4.824 4.340 0.001 0.000 0.205 111 L C -0.689 175.919 176.870 -0.436 0.000 1.078 111 L CA 0.935 55.495 54.840 -0.466 0.000 0.805 111 L CB 0.177 41.512 42.059 -1.208 0.000 0.963 111 L HN 0.554 nan 8.230 nan 0.000 0.459 112 W N 0.341 121.649 121.300 0.013 0.000 2.578 112 W HA 0.365 5.025 4.660 0.001 0.000 0.346 112 W C 0.369 176.851 176.519 -0.062 0.000 1.075 112 W CA -1.056 56.299 57.345 0.016 0.000 1.233 112 W CB 0.283 29.751 29.460 0.014 0.000 1.358 112 W HN -0.126 nan 8.180 nan 0.000 0.574 113 N N 3.664 122.522 118.700 0.262 0.000 2.458 113 N HA -0.010 4.730 4.740 0.001 0.000 0.258 113 N C -1.091 174.480 175.510 0.101 0.000 1.219 113 N CA -0.823 52.276 53.050 0.082 0.000 0.902 113 N CB 1.132 39.681 38.487 0.104 0.000 1.076 113 N HN 0.176 nan 8.380 nan 0.000 0.455 114 P HA -0.034 nan 4.420 nan 0.000 0.242 114 P C -0.036 177.282 177.300 0.031 0.000 1.197 114 P CA 0.402 63.517 63.100 0.025 0.000 0.765 114 P CB 0.071 31.766 31.700 -0.008 0.000 0.936 115 S N 0.056 115.773 115.700 0.028 0.000 2.718 115 S HA 0.638 5.108 4.470 0.001 0.000 0.300 115 S C -0.558 174.097 174.600 0.092 0.000 1.117 115 S CA -0.681 57.513 58.200 -0.010 0.000 1.002 115 S CB 0.963 64.121 63.200 -0.070 0.000 1.092 115 S HN 0.213 nan 8.310 nan 0.000 0.542 116 Y N -2.192 118.084 120.300 -0.040 0.000 2.588 116 Y HA 0.787 5.338 4.550 0.001 0.000 0.343 116 Y C -0.797 175.089 175.900 -0.023 0.000 1.065 116 Y CA -1.530 56.562 58.100 -0.012 0.000 1.038 116 Y CB 0.764 39.186 38.460 -0.062 0.000 1.297 116 Y HN 0.896 nan 8.280 nan 0.000 0.467 117 C N 4.082 123.482 119.300 0.167 0.000 2.408 117 C HA 0.854 5.315 4.460 0.001 0.000 0.321 117 C C -0.868 174.202 174.990 0.132 0.000 1.245 117 C CA -0.749 58.290 59.018 0.036 0.000 1.523 117 C CB -0.243 27.470 27.740 -0.045 0.000 2.178 117 C HN 0.891 nan 8.230 nan 0.000 0.488 118 I N 5.986 126.632 120.570 0.127 0.000 2.607 118 I HA 0.733 4.903 4.170 0.001 0.000 0.290 118 I C -1.724 174.493 176.117 0.167 0.000 1.129 118 I CA -0.423 60.993 61.300 0.194 0.000 1.042 118 I CB 1.569 39.734 38.000 0.276 0.000 1.242 118 I HN 0.644 nan 8.210 nan 0.000 0.421 119 L N 5.873 127.226 121.223 0.218 0.000 2.408 119 L HA 0.600 4.940 4.340 0.001 0.000 0.268 119 L C -0.045 176.986 176.870 0.270 0.000 0.986 119 L CA -0.466 54.496 54.840 0.204 0.000 0.820 119 L CB 2.343 44.497 42.059 0.159 0.000 1.303 119 L HN 0.653 nan 8.230 nan 0.000 0.411 120 T N -0.331 114.338 114.554 0.193 0.000 2.913 120 T HA 0.647 4.998 4.350 0.001 0.000 0.297 120 T C -0.121 174.589 174.700 0.016 0.000 1.029 120 T CA -0.643 61.492 62.100 0.059 0.000 1.104 120 T CB 1.196 70.075 68.868 0.018 0.000 0.964 120 T HN 0.248 nan 8.240 nan 0.000 0.532 121 V N 2.351 122.221 119.914 -0.073 0.000 2.709 121 V HA 0.684 4.805 4.120 0.001 0.000 0.308 121 V C -0.024 176.025 176.094 -0.075 0.000 1.062 121 V CA -0.898 61.379 62.300 -0.038 0.000 0.901 121 V CB 2.192 34.004 31.823 -0.017 0.000 1.003 121 V HN 1.282 nan 8.190 nan 0.000 0.425 122 S N 2.250 117.919 115.700 -0.051 0.000 2.638 122 S HA 0.560 5.030 4.470 0.001 0.000 0.302 122 S C 0.327 174.895 174.600 -0.053 0.000 1.096 122 S CA -0.826 57.338 58.200 -0.059 0.000 0.953 122 S CB 2.220 65.388 63.200 -0.054 0.000 1.107 122 S HN 0.606 nan 8.310 nan 0.000 0.503 123 E N 0.863 121.027 120.200 -0.059 0.000 2.208 123 E HA 0.060 4.410 4.350 0.001 0.000 0.193 123 E C -0.030 176.540 176.600 -0.049 0.000 0.988 123 E CA 0.801 57.168 56.400 -0.054 0.000 0.828 123 E CB -0.112 29.553 29.700 -0.059 0.000 0.763 123 E HN 0.495 nan 8.360 nan 0.000 0.478 124 N N 0.717 119.384 118.700 -0.054 0.000 2.471 124 N HA 0.152 4.893 4.740 0.001 0.000 0.288 124 N C -0.024 175.464 175.510 -0.035 0.000 1.220 124 N CA -0.142 52.879 53.050 -0.048 0.000 0.893 124 N CB 1.481 39.928 38.487 -0.068 0.000 1.256 124 N HN -0.046 nan 8.380 nan 0.000 0.534 125 T N -2.672 111.869 114.554 -0.023 0.000 2.874 125 T HA 0.263 4.614 4.350 0.001 0.000 0.281 125 T C 1.306 176.000 174.700 -0.010 0.000 0.994 125 T CA -0.492 61.601 62.100 -0.012 0.000 1.015 125 T CB 1.588 70.454 68.868 -0.002 0.000 1.028 125 T HN 0.533 nan 8.240 nan 0.000 0.523 126 R N 0.617 121.116 120.500 -0.002 0.000 2.083 126 R HA -0.086 4.255 4.340 0.001 0.000 0.237 126 R C 2.558 178.865 176.300 0.011 0.000 1.137 126 R CA 1.636 57.738 56.100 0.003 0.000 0.951 126 R CB -1.096 29.209 30.300 0.009 0.000 0.851 126 R HN 0.836 nan 8.270 nan 0.000 0.434 127 A N 0.736 123.565 122.820 0.014 0.000 1.908 127 A HA -0.254 4.067 4.320 0.001 0.000 0.218 127 A C 2.080 179.681 177.584 0.029 0.000 1.181 127 A CA 1.772 53.821 52.037 0.021 0.000 0.627 127 A CB -0.539 18.472 19.000 0.018 0.000 0.818 127 A HN 0.568 nan 8.150 nan 0.000 0.445 128 Q N -0.727 119.087 119.800 0.024 0.000 2.079 128 Q HA -0.053 4.288 4.340 0.001 0.000 0.200 128 Q C 2.038 178.070 176.000 0.052 0.000 0.974 128 Q CA 1.412 57.237 55.803 0.038 0.000 0.840 128 Q CB -0.292 28.456 28.738 0.017 0.000 0.898 128 Q HN 0.736 nan 8.270 nan 0.000 0.430 129 I N 0.695 121.273 120.570 0.013 0.000 2.142 129 I HA -0.314 3.857 4.170 0.001 0.000 0.240 129 I C 2.644 178.802 176.117 0.069 0.000 1.078 129 I CA 1.315 62.615 61.300 -0.001 0.000 1.343 129 I CB -0.231 37.751 38.000 -0.031 0.000 1.046 129 I HN 0.268 nan 8.210 nan 0.000 0.405 130 Q N 0.916 120.749 119.800 0.054 0.000 2.291 130 Q HA -0.258 4.083 4.340 0.001 0.000 0.206 130 Q C 2.129 178.175 176.000 0.077 0.000 0.976 130 Q CA 1.468 57.307 55.803 0.060 0.000 0.875 130 Q CB 0.077 28.838 28.738 0.039 0.000 0.927 130 Q HN 0.370 nan 8.270 nan 0.000 0.450 131 K N -0.655 119.801 120.400 0.092 0.000 2.166 131 K HA -0.066 4.255 4.320 0.001 0.000 0.201 131 K C 1.652 178.335 176.600 0.139 0.000 1.052 131 K CA 0.450 56.791 56.287 0.091 0.000 0.969 131 K CB -0.058 32.488 32.500 0.076 0.000 0.761 131 K HN 0.226 nan 8.250 nan 0.000 0.459 132 F N 1.091 121.042 119.950 0.002 0.000 2.325 132 F HA 0.020 4.548 4.527 0.001 0.000 0.299 132 F C 1.597 177.399 175.800 0.003 0.000 1.090 132 F CA 0.669 58.670 58.000 0.001 0.000 1.392 132 F CB 0.200 39.200 39.000 0.001 0.000 1.053 132 F HN -0.067 nan 8.300 nan 0.000 0.521 133 I N 0.835 121.585 120.570 0.301 0.000 2.676 133 I HA -0.223 3.948 4.170 0.001 0.000 0.259 133 I C 2.067 178.234 176.117 0.083 0.000 1.194 133 I CA 1.562 62.977 61.300 0.192 0.000 1.473 133 I CB -0.313 37.765 38.000 0.131 0.000 1.096 133 I HN 0.375 nan 8.210 nan 0.000 0.443 134 E N 0.133 120.363 120.200 0.050 0.000 2.251 134 E HA -0.076 4.274 4.350 0.001 0.000 0.194 134 E C 2.045 178.627 176.600 -0.030 0.000 0.964 134 E CA 0.883 57.290 56.400 0.011 0.000 0.868 134 E CB -0.288 29.421 29.700 0.015 0.000 0.828 134 E HN 0.333 nan 8.360 nan 0.000 0.481 135 S N 1.833 117.494 115.700 -0.065 0.000 2.387 135 S HA -0.305 4.165 4.470 0.001 0.000 0.230 135 S C 1.508 176.019 174.600 -0.149 0.000 1.035 135 S CA 1.171 59.298 58.200 -0.120 0.000 1.014 135 S CB -0.980 62.113 63.200 -0.178 0.000 0.836 135 S HN 0.543 nan 8.310 nan 0.000 0.466 136 Q N 0.000 119.693 119.800 -0.178 0.000 2.315 136 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 136 Q CA 0.000 55.714 55.803 -0.148 0.000 1.022 136 Q CB 0.000 28.664 28.738 -0.123 0.000 1.108 136 Q HN 0.000 nan 8.270 nan 0.000 0.481