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 1aac_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKATIPSESP FAAAEVADGA IVVDIAKMKY ETPELHVKVG DTVTWINREA DATA SEQUENCE MPHNVHFVAG VLGEAALKGP MMKKEQAYSL TFTEAGTYDY HCTPHPFMRG DATA SEQUENCE KVVVE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.250 176.300 -0.083 0.000 2.045 1 D CA 0.000 53.961 54.000 -0.065 0.000 0.868 1 D CB 0.000 40.744 40.800 -0.093 0.000 0.688 2 K N -0.319 120.001 120.400 -0.134 0.000 2.387 2 K HA 0.591 4.885 4.320 -0.043 0.000 0.203 2 K C -0.125 176.309 176.600 -0.276 0.000 1.030 2 K CA -0.126 56.072 56.287 -0.147 0.000 1.099 2 K CB 1.475 33.902 32.500 -0.122 0.000 0.863 2 K HN 0.324 nan 8.250 nan 0.000 0.529 3 A N 0.968 123.581 122.820 -0.346 0.000 2.549 3 A HA 0.520 4.814 4.320 -0.043 0.000 0.297 3 A C -0.496 176.885 177.584 -0.339 0.000 1.061 3 A CA -0.695 51.047 52.037 -0.491 0.000 0.690 3 A CB 1.277 19.770 19.000 -0.845 0.000 1.287 3 A HN 0.085 nan 8.150 nan 0.000 0.402 4 T N -1.076 113.296 114.554 -0.303 0.000 2.940 4 T HA 0.778 5.102 4.350 -0.043 0.000 0.288 4 T C -0.477 174.084 174.700 -0.231 0.000 1.033 4 T CA -0.555 61.418 62.100 -0.212 0.000 1.033 4 T CB 1.011 69.790 68.868 -0.148 0.000 1.079 4 T HN 0.500 nan 8.240 nan 0.000 0.496 5 I N 2.927 123.396 120.570 -0.168 0.000 2.382 5 I HA 0.292 4.436 4.170 -0.043 0.000 0.285 5 I C -1.641 174.405 176.117 -0.118 0.000 1.007 5 I CA -2.366 58.835 61.300 -0.164 0.000 1.142 5 I CB 1.992 39.941 38.000 -0.084 0.000 1.289 5 I HN 0.545 nan 8.210 nan 0.000 0.453 6 P HA -0.082 nan 4.420 nan 0.000 0.216 6 P C 0.331 177.588 177.300 -0.071 0.000 1.153 6 P CA 0.926 63.964 63.100 -0.103 0.000 0.848 6 P CB 0.308 31.936 31.700 -0.120 0.000 0.787 7 S N -0.865 114.827 115.700 -0.013 0.000 2.672 7 S HA 0.182 4.626 4.470 -0.043 0.000 0.291 7 S C 0.802 175.518 174.600 0.192 0.000 1.145 7 S CA -0.616 57.631 58.200 0.078 0.000 1.013 7 S CB 0.740 64.014 63.200 0.122 0.000 1.017 7 S HN -0.142 nan 8.310 nan 0.000 0.487 8 E N 2.239 122.530 120.200 0.152 0.000 2.106 8 E HA 0.025 4.349 4.350 -0.043 0.000 0.192 8 E C 0.345 177.072 176.600 0.212 0.000 0.984 8 E CA 0.757 57.267 56.400 0.184 0.000 0.806 8 E CB 0.035 29.787 29.700 0.087 0.000 0.750 8 E HN 0.508 nan 8.360 nan 0.000 0.458 9 S N 1.230 117.042 115.700 0.187 0.000 2.651 9 S HA 0.383 4.827 4.470 -0.043 0.000 0.291 9 S C -2.424 172.332 174.600 0.261 0.000 1.141 9 S CA -1.364 56.930 58.200 0.157 0.000 1.027 9 S CB 1.640 64.900 63.200 0.099 0.000 1.043 9 S HN -0.091 nan 8.310 nan 0.000 0.530 10 P HA 0.307 nan 4.420 nan 0.000 0.270 10 P C -0.895 176.517 177.300 0.188 0.000 1.223 10 P CA -0.165 63.000 63.100 0.110 0.000 0.785 10 P CB 0.217 31.915 31.700 -0.004 0.000 0.923 11 F N -1.536 118.478 119.950 0.106 0.000 2.675 11 F HA 0.835 5.338 4.527 -0.041 0.000 0.324 11 F C -0.498 175.344 175.800 0.070 0.000 1.106 11 F CA -2.060 55.984 58.000 0.072 0.000 0.970 11 F CB 0.325 39.361 39.000 0.061 0.000 1.385 11 F HN 0.281 nan 8.300 nan 0.000 0.489 12 A N 0.537 123.509 122.820 0.252 0.000 2.407 12 A HA 0.570 4.864 4.320 -0.043 0.000 0.248 12 A C 1.276 178.944 177.584 0.139 0.000 1.082 12 A CA -0.008 52.111 52.037 0.137 0.000 0.785 12 A CB 0.058 19.134 19.000 0.126 0.000 1.020 12 A HN 1.481 nan 8.150 nan 0.000 0.489 13 A N 1.981 124.842 122.820 0.068 0.000 1.948 13 A HA 0.061 4.355 4.320 -0.043 0.000 0.220 13 A C 2.244 179.890 177.584 0.104 0.000 1.177 13 A CA 2.372 54.451 52.037 0.070 0.000 0.636 13 A CB -0.928 18.102 19.000 0.049 0.000 0.815 13 A HN 1.775 nan 8.150 nan 0.000 0.449 14 A N -0.542 122.337 122.820 0.097 0.000 2.121 14 A HA -0.077 4.217 4.320 -0.043 0.000 0.218 14 A C 1.640 179.288 177.584 0.107 0.000 1.154 14 A CA 1.372 53.461 52.037 0.087 0.000 0.679 14 A CB -0.353 18.687 19.000 0.067 0.000 0.795 14 A HN 0.663 nan 8.150 nan 0.000 0.458 15 E N -0.457 119.845 120.200 0.171 0.000 2.463 15 E HA 0.168 4.492 4.350 -0.043 0.000 0.193 15 E C -0.498 176.216 176.600 0.190 0.000 1.041 15 E CA -0.419 56.078 56.400 0.163 0.000 0.879 15 E CB 0.423 30.238 29.700 0.193 0.000 0.997 15 E HN 0.307 nan 8.360 nan 0.000 0.478 16 V N 2.348 122.413 119.914 0.251 0.000 2.655 16 V HA 0.049 4.143 4.120 -0.043 0.000 0.300 16 V C 0.679 176.840 176.094 0.111 0.000 1.044 16 V CA -0.147 62.306 62.300 0.255 0.000 1.095 16 V CB 0.726 32.667 31.823 0.197 0.000 0.952 16 V HN 0.227 nan 8.190 nan 0.000 0.485 17 A N 4.592 127.455 122.820 0.073 0.000 2.483 17 A HA 0.167 4.461 4.320 -0.043 0.000 0.238 17 A C 0.260 177.858 177.584 0.023 0.000 1.070 17 A CA -0.408 51.640 52.037 0.019 0.000 0.770 17 A CB -0.091 18.907 19.000 -0.004 0.000 1.008 17 A HN 0.856 nan 8.150 nan 0.000 0.497 18 D N 0.670 121.077 120.400 0.011 0.000 2.443 18 D HA 0.380 4.994 4.640 -0.043 0.000 0.239 18 D C 1.312 177.616 176.300 0.007 0.000 1.136 18 D CA 1.811 55.817 54.000 0.010 0.000 0.879 18 D CB 0.490 41.293 40.800 0.005 0.000 1.195 18 D HN 1.135 nan 8.370 nan 0.000 0.443 19 G N 1.154 109.958 108.800 0.008 0.000 2.305 19 G HA2 -0.120 3.814 3.960 -0.043 0.000 0.287 19 G HA3 -0.120 3.814 3.960 -0.043 0.000 0.287 19 G C 0.457 175.358 174.900 0.002 0.000 1.036 19 G CA 0.312 45.414 45.100 0.004 0.000 0.887 19 G HN 0.767 nan 8.290 nan 0.000 0.505 20 A N -0.663 122.161 122.820 0.007 0.000 2.407 20 A HA 0.688 4.983 4.320 -0.043 0.000 0.248 20 A C 0.605 178.180 177.584 -0.015 0.000 1.082 20 A CA -0.157 51.882 52.037 0.004 0.000 0.785 20 A CB 0.458 19.473 19.000 0.026 0.000 1.020 20 A HN 0.813 nan 8.150 nan 0.000 0.489 21 I N 2.620 123.167 120.570 -0.038 0.000 2.287 21 I HA 0.193 4.338 4.170 -0.043 0.000 0.290 21 I C -0.547 175.499 176.117 -0.118 0.000 1.069 21 I CA -0.170 61.090 61.300 -0.066 0.000 1.237 21 I CB 0.917 38.875 38.000 -0.071 0.000 1.418 21 I HN 0.252 nan 8.210 nan 0.000 0.481 22 V N 7.413 127.274 119.914 -0.088 0.000 2.439 22 V HA 0.338 4.432 4.120 -0.043 0.000 0.282 22 V C 0.114 176.138 176.094 -0.117 0.000 1.039 22 V CA -0.615 61.626 62.300 -0.097 0.000 0.913 22 V CB 1.980 33.787 31.823 -0.026 0.000 0.983 22 V HN 0.314 nan 8.190 nan 0.000 0.460 23 V N 4.224 124.029 119.914 -0.182 0.000 2.378 23 V HA 0.382 4.477 4.120 -0.043 0.000 0.288 23 V C -0.287 175.852 176.094 0.076 0.000 1.016 23 V CA -0.785 61.462 62.300 -0.089 0.000 0.840 23 V CB 1.599 33.274 31.823 -0.247 0.000 0.994 23 V HN 0.813 nan 8.190 nan 0.000 0.431 24 D N 4.258 124.724 120.400 0.110 0.000 2.304 24 D HA 0.485 5.100 4.640 -0.043 0.000 0.247 24 D C -0.242 176.173 176.300 0.191 0.000 1.089 24 D CA 0.115 54.197 54.000 0.136 0.000 0.910 24 D CB 2.071 42.924 40.800 0.088 0.000 1.199 24 D HN 0.344 nan 8.370 nan 0.000 0.426 25 I N 1.157 121.826 120.570 0.165 0.000 2.389 25 I HA 0.586 4.731 4.170 -0.043 0.000 0.288 25 I C -0.097 176.035 176.117 0.026 0.000 0.999 25 I CA -0.487 60.858 61.300 0.074 0.000 1.129 25 I CB 1.594 39.623 38.000 0.047 0.000 1.288 25 I HN 0.291 nan 8.210 nan 0.000 0.444 26 A N 4.601 127.410 122.820 -0.018 0.000 2.612 26 A HA 0.613 4.908 4.320 -0.043 0.000 0.293 26 A C -0.203 177.374 177.584 -0.011 0.000 1.075 26 A CA -0.764 51.281 52.037 0.013 0.000 0.680 26 A CB 1.245 20.265 19.000 0.035 0.000 1.279 26 A HN 0.707 nan 8.150 nan 0.000 0.411 27 K N 1.098 121.506 120.400 0.014 0.000 3.035 27 K HA -0.173 4.121 4.320 -0.043 0.000 0.262 27 K C 0.067 176.661 176.600 -0.009 0.000 1.024 27 K CA 0.828 57.119 56.287 0.007 0.000 0.748 27 K CB -1.341 31.161 32.500 0.005 0.000 1.247 27 K HN 1.089 nan 8.250 nan 0.000 0.482 28 M N -2.025 117.563 119.600 -0.021 0.000 2.576 28 M HA -0.240 4.214 4.480 -0.043 0.000 0.200 28 M C -0.029 176.189 176.300 -0.136 0.000 0.487 28 M CA 1.908 57.174 55.300 -0.056 0.000 0.553 28 M CB -2.289 30.359 32.600 0.079 0.000 2.042 28 M HN 0.543 nan 8.290 nan 0.000 0.758 29 K N -1.731 118.538 120.400 -0.218 0.000 2.508 29 K HA 0.644 4.938 4.320 -0.043 0.000 0.260 29 K C -1.156 175.299 176.600 -0.242 0.000 0.949 29 K CA -0.981 55.186 56.287 -0.201 0.000 0.834 29 K CB 1.468 33.948 32.500 -0.034 0.000 1.365 29 K HN -0.092 nan 8.250 nan 0.000 0.437 30 Y N 1.895 122.211 120.300 0.027 0.000 2.436 30 Y HA 0.082 4.609 4.550 -0.037 0.000 0.336 30 Y C 1.272 177.228 175.900 0.093 0.000 1.049 30 Y CA -0.138 58.030 58.100 0.113 0.000 1.294 30 Y CB 1.063 39.650 38.460 0.212 0.000 1.179 30 Y HN 0.718 nan 8.280 nan 0.000 0.520 31 E N 1.408 121.738 120.200 0.218 0.000 2.268 31 E HA -0.075 4.250 4.350 -0.043 0.000 0.195 31 E C -0.088 176.589 176.600 0.129 0.000 0.995 31 E CA 0.989 57.469 56.400 0.134 0.000 0.836 31 E CB 0.175 29.934 29.700 0.099 0.000 0.763 31 E HN 0.516 nan 8.360 nan 0.000 0.491 32 T N 2.441 117.092 114.554 0.161 0.000 3.154 32 T HA 0.142 4.466 4.350 -0.043 0.000 0.381 32 T C -1.962 172.833 174.700 0.158 0.000 1.368 32 T CA -1.269 60.906 62.100 0.124 0.000 1.155 32 T CB 1.527 70.445 68.868 0.083 0.000 1.120 32 T HN 0.040 nan 8.240 nan 0.000 0.570 33 P HA 0.038 nan 4.420 nan 0.000 0.229 33 P C 0.192 177.523 177.300 0.051 0.000 1.160 33 P CA 0.610 63.776 63.100 0.109 0.000 0.777 33 P CB 0.704 32.460 31.700 0.093 0.000 0.814 34 E N 0.225 120.465 120.200 0.068 0.000 2.279 34 E HA 0.403 4.727 4.350 -0.043 0.000 0.252 34 E C -1.633 175.013 176.600 0.077 0.000 0.894 34 E CA -0.898 55.530 56.400 0.046 0.000 0.785 34 E CB 0.856 30.596 29.700 0.067 0.000 1.237 34 E HN -0.119 nan 8.360 nan 0.000 0.418 35 L N 4.682 125.917 121.223 0.019 0.000 2.329 35 L HA 0.433 4.747 4.340 -0.043 0.000 0.279 35 L C -1.317 175.501 176.870 -0.087 0.000 1.014 35 L CA -0.467 54.387 54.840 0.023 0.000 0.814 35 L CB 1.410 43.463 42.059 -0.010 0.000 1.257 35 L HN 0.580 nan 8.230 nan 0.000 0.424 36 H N 4.905 123.956 119.070 -0.033 0.000 2.511 36 H HA 0.636 5.166 4.556 -0.044 0.000 0.328 36 H C -0.620 174.679 175.328 -0.048 0.000 1.044 36 H CA -0.446 55.579 56.048 -0.039 0.000 1.212 36 H CB 1.774 31.520 29.762 -0.025 0.000 1.428 36 H HN 0.599 nan 8.280 nan 0.000 0.483 37 V N 0.329 120.246 119.914 0.005 0.000 3.156 37 V HA 0.587 4.681 4.120 -0.043 0.000 0.311 37 V C -0.514 175.588 176.094 0.013 0.000 1.208 37 V CA -1.119 61.178 62.300 -0.005 0.000 1.063 37 V CB 2.620 34.411 31.823 -0.053 0.000 1.098 37 V HN 0.425 nan 8.190 nan 0.000 0.452 38 K N 0.470 120.885 120.400 0.024 0.000 2.166 38 K HA 0.630 4.925 4.320 -0.043 0.000 0.245 38 K C -0.753 175.880 176.600 0.056 0.000 0.967 38 K CA -0.804 55.505 56.287 0.037 0.000 0.863 38 K CB 2.258 34.776 32.500 0.031 0.000 1.107 38 K HN 0.614 nan 8.250 nan 0.000 0.436 39 V N 1.504 121.456 119.914 0.065 0.000 2.584 39 V HA 0.054 4.148 4.120 -0.043 0.000 0.303 39 V C 1.488 177.621 176.094 0.065 0.000 1.035 39 V CA 1.974 64.323 62.300 0.082 0.000 1.172 39 V CB 0.024 31.888 31.823 0.068 0.000 0.896 39 V HN 1.115 nan 8.190 nan 0.000 0.486 40 G N 3.831 112.676 108.800 0.076 0.000 2.213 40 G HA2 -0.177 3.757 3.960 -0.043 0.000 0.236 40 G HA3 -0.177 3.757 3.960 -0.043 0.000 0.236 40 G C -0.047 174.882 174.900 0.048 0.000 0.991 40 G CA 0.004 45.132 45.100 0.045 0.000 0.629 40 G HN 0.658 nan 8.290 nan 0.000 0.517 41 D N 1.302 121.746 120.400 0.074 0.000 2.341 41 D HA 0.525 5.140 4.640 -0.043 0.000 0.245 41 D C 0.386 176.743 176.300 0.095 0.000 1.106 41 D CA 0.645 54.685 54.000 0.065 0.000 0.905 41 D CB 1.100 41.932 40.800 0.053 0.000 1.202 41 D HN 0.078 nan 8.370 nan 0.000 0.426 42 T N 1.166 115.746 114.554 0.044 0.000 2.767 42 T HA 0.382 4.707 4.350 -0.043 0.000 0.284 42 T C 0.036 174.742 174.700 0.011 0.000 0.973 42 T CA -0.612 61.504 62.100 0.028 0.000 0.996 42 T CB 1.107 69.968 68.868 -0.011 0.000 0.927 42 T HN -0.040 nan 8.240 nan 0.000 0.456 43 V N 3.843 123.765 119.914 0.014 0.000 2.472 43 V HA 0.514 4.609 4.120 -0.043 0.000 0.290 43 V C 0.323 176.271 176.094 -0.244 0.000 1.037 43 V CA -0.576 61.609 62.300 -0.193 0.000 0.908 43 V CB 1.829 33.465 31.823 -0.311 0.000 0.985 43 V HN 0.951 nan 8.190 nan 0.000 0.454 44 T N 4.333 118.725 114.554 -0.271 0.000 2.809 44 T HA 0.394 4.718 4.350 -0.043 0.000 0.284 44 T C -0.718 173.898 174.700 -0.140 0.000 0.992 44 T CA -0.303 61.751 62.100 -0.078 0.000 0.957 44 T CB 0.703 69.594 68.868 0.039 0.000 0.942 44 T HN 0.561 nan 8.240 nan 0.000 0.439 45 W N 3.625 124.961 121.300 0.061 0.000 2.365 45 W HA 0.575 5.207 4.660 -0.047 0.000 0.316 45 W C -0.319 176.231 176.519 0.052 0.000 1.164 45 W CA -0.888 56.510 57.345 0.088 0.000 1.204 45 W CB 0.795 30.334 29.460 0.131 0.000 1.213 45 W HN 0.400 nan 8.180 nan 0.000 0.539 46 I N 3.325 124.038 120.570 0.238 0.000 2.447 46 I HA 0.070 4.214 4.170 -0.043 0.000 0.287 46 I C 0.014 176.227 176.117 0.160 0.000 1.023 46 I CA -0.864 60.519 61.300 0.138 0.000 1.083 46 I CB 1.639 39.687 38.000 0.080 0.000 1.245 46 I HN 0.238 nan 8.210 nan 0.000 0.434 47 N N 5.814 124.597 118.700 0.139 0.000 2.411 47 N HA 0.164 4.878 4.740 -0.043 0.000 0.259 47 N C 0.569 176.144 175.510 0.109 0.000 1.103 47 N CA -0.074 53.067 53.050 0.152 0.000 0.954 47 N CB 0.859 39.439 38.487 0.155 0.000 1.085 47 N HN 0.383 nan 8.380 nan 0.000 0.485 48 R N 1.664 122.228 120.500 0.106 0.000 2.334 48 R HA 0.108 4.422 4.340 -0.043 0.000 0.216 48 R C -0.047 176.296 176.300 0.072 0.000 0.905 48 R CA 0.152 56.298 56.100 0.076 0.000 1.064 48 R CB -0.212 30.128 30.300 0.066 0.000 1.046 48 R HN 0.759 nan 8.270 nan 0.000 0.508 49 E N -1.631 118.625 120.200 0.093 0.000 2.378 49 E HA 0.597 4.921 4.350 -0.043 0.000 0.265 49 E C -0.017 176.612 176.600 0.049 0.000 0.932 49 E CA -0.517 55.927 56.400 0.073 0.000 0.795 49 E CB 1.284 31.039 29.700 0.092 0.000 1.296 49 E HN -0.177 nan 8.360 nan 0.000 0.438 50 A N 1.209 124.042 122.820 0.022 0.000 1.969 50 A HA -0.058 4.236 4.320 -0.043 0.000 0.218 50 A C 1.189 178.753 177.584 -0.034 0.000 1.169 50 A CA 0.864 52.901 52.037 -0.001 0.000 0.635 50 A CB -0.435 18.565 19.000 0.000 0.000 0.810 50 A HN 0.604 nan 8.150 nan 0.000 0.445 51 M N 1.063 120.624 119.600 -0.065 0.000 2.268 51 M HA 0.290 4.744 4.480 -0.043 0.000 0.349 51 M C -2.763 173.350 176.300 -0.311 0.000 1.485 51 M CA -2.984 52.223 55.300 -0.156 0.000 1.094 51 M CB 0.116 32.612 32.600 -0.174 0.000 1.843 51 M HN -0.137 nan 8.290 nan 0.000 0.460 52 P HA 0.157 nan 4.420 nan 0.000 0.268 52 P C -1.262 175.845 177.300 -0.322 0.000 1.205 52 P CA 0.391 63.371 63.100 -0.199 0.000 0.771 52 P CB 0.468 32.101 31.700 -0.111 0.000 0.858 53 H N 1.411 120.494 119.070 0.022 0.000 2.985 53 H HA 0.449 4.977 4.556 -0.046 0.000 0.360 53 H C -0.062 175.239 175.328 -0.044 0.000 1.221 53 H CA -0.421 55.636 56.048 0.015 0.000 1.121 53 H CB 2.316 32.093 29.762 0.024 0.000 1.854 53 H HN 0.491 nan 8.280 nan 0.000 0.551 54 N N -0.389 118.352 118.700 0.068 0.000 3.278 54 N HA 0.385 5.100 4.740 -0.043 0.000 0.307 54 N C -1.128 174.329 175.510 -0.089 0.000 1.551 54 N CA -0.598 52.402 53.050 -0.084 0.000 0.794 54 N CB 1.407 39.786 38.487 -0.181 0.000 1.770 54 N HN 0.332 nan 8.380 nan 0.000 0.612 55 V N -3.131 116.615 119.914 -0.280 0.000 2.680 55 V HA 0.656 4.750 4.120 -0.043 0.000 0.309 55 V C -0.869 175.068 176.094 -0.262 0.000 1.052 55 V CA -0.596 61.461 62.300 -0.405 0.000 0.908 55 V CB 1.267 32.471 31.823 -1.031 0.000 1.001 55 V HN 0.978 nan 8.190 nan 0.000 0.431 56 H N 3.664 122.459 119.070 -0.458 0.000 3.018 56 H HA 0.645 5.175 4.556 -0.043 0.000 0.334 56 H C -2.090 173.006 175.328 -0.386 0.000 0.983 56 H CA -0.852 54.976 56.048 -0.368 0.000 1.363 56 H CB 1.569 30.993 29.762 -0.563 0.000 1.668 56 H HN 0.672 nan 8.280 nan 0.000 0.513 57 F N 5.389 125.457 119.950 0.196 0.000 2.427 57 F HA 0.236 4.739 4.527 -0.039 0.000 0.346 57 F C 0.426 176.361 175.800 0.225 0.000 1.120 57 F CA -0.776 57.333 58.000 0.181 0.000 1.033 57 F CB 1.370 40.456 39.000 0.143 0.000 1.126 57 F HN 0.293 nan 8.300 nan 0.000 0.462 58 V N 1.045 121.131 119.914 0.287 0.000 3.319 58 V HA 0.723 4.817 4.120 -0.043 0.000 0.303 58 V C 0.598 176.818 176.094 0.210 0.000 1.094 58 V CA -1.230 61.207 62.300 0.228 0.000 1.106 58 V CB 0.410 32.308 31.823 0.125 0.000 1.099 58 V HN 0.938 nan 8.190 nan 0.000 0.476 59 A N 1.585 124.502 122.820 0.160 0.000 2.565 59 A HA 0.489 4.783 4.320 -0.043 0.000 0.237 59 A C 1.571 179.223 177.584 0.114 0.000 1.053 59 A CA 0.629 52.738 52.037 0.121 0.000 0.755 59 A CB -0.861 18.193 19.000 0.090 0.000 0.980 59 A HN 2.824 nan 8.150 nan 0.000 0.506 60 G N 0.726 109.588 108.800 0.103 0.000 2.195 60 G HA2 -0.245 3.690 3.960 -0.043 0.000 0.246 60 G HA3 -0.245 3.690 3.960 -0.043 0.000 0.246 60 G C 0.814 175.797 174.900 0.139 0.000 0.984 60 G CA 0.627 45.788 45.100 0.100 0.000 0.633 60 G HN 1.190 nan 8.290 nan 0.000 0.525 61 V N 0.429 120.453 119.914 0.184 0.000 2.341 61 V HA 0.245 4.339 4.120 -0.043 0.000 0.240 61 V C 2.497 178.732 176.094 0.235 0.000 1.035 61 V CA 1.949 64.417 62.300 0.280 0.000 1.033 61 V CB -0.212 31.844 31.823 0.387 0.000 0.678 61 V HN 0.317 nan 8.190 nan 0.000 0.464 62 L N -0.878 120.383 121.223 0.064 0.000 2.616 62 L HA 0.517 4.831 4.340 -0.043 0.000 0.229 62 L C 0.828 177.642 176.870 -0.093 0.000 1.110 62 L CA 0.660 55.409 54.840 -0.153 0.000 0.884 62 L CB 0.399 42.222 42.059 -0.393 0.000 1.115 62 L HN 0.514 nan 8.230 nan 0.000 0.481 63 G N -1.050 107.743 108.800 -0.011 0.000 2.428 63 G HA2 0.117 4.051 3.960 -0.043 0.000 0.304 63 G HA3 0.117 4.051 3.960 -0.043 0.000 0.304 63 G C -0.287 174.629 174.900 0.026 0.000 1.303 63 G CA -0.481 44.615 45.100 -0.007 0.000 0.825 63 G HN -0.073 nan 8.290 nan 0.000 0.484 64 E N -0.429 119.782 120.200 0.019 0.000 2.077 64 E HA 0.109 4.433 4.350 -0.043 0.000 0.193 64 E C 1.578 178.200 176.600 0.037 0.000 0.989 64 E CA 1.207 57.624 56.400 0.029 0.000 0.800 64 E CB 0.034 29.746 29.700 0.019 0.000 0.746 64 E HN 0.618 nan 8.360 nan 0.000 0.452 65 A N 0.957 123.794 122.820 0.029 0.000 2.264 65 A HA 0.607 4.901 4.320 -0.043 0.000 0.304 65 A C -0.093 177.527 177.584 0.060 0.000 1.100 65 A CA -0.182 51.877 52.037 0.037 0.000 0.839 65 A CB 0.693 19.705 19.000 0.019 0.000 1.121 65 A HN 0.194 nan 8.150 nan 0.000 0.496 66 A N 0.002 122.872 122.820 0.084 0.000 2.483 66 A HA 0.468 4.762 4.320 -0.043 0.000 0.238 66 A C -0.113 177.523 177.584 0.086 0.000 1.070 66 A CA -0.028 52.092 52.037 0.137 0.000 0.770 66 A CB -0.091 19.018 19.000 0.181 0.000 1.008 66 A HN 1.170 nan 8.150 nan 0.000 0.497 67 L N 2.331 123.636 121.223 0.138 0.000 2.301 67 L HA 0.390 4.704 4.340 -0.043 0.000 0.278 67 L C 0.104 177.005 176.870 0.052 0.000 1.022 67 L CA -0.312 54.571 54.840 0.072 0.000 0.854 67 L CB 0.548 42.636 42.059 0.047 0.000 1.226 67 L HN 0.766 nan 8.230 nan 0.000 0.429 68 K N 4.417 124.729 120.400 -0.147 0.000 2.299 68 K HA 0.408 4.702 4.320 -0.043 0.000 0.268 68 K C 0.240 176.681 176.600 -0.265 0.000 1.075 68 K CA -0.463 55.594 56.287 -0.382 0.000 0.936 68 K CB 0.970 33.144 32.500 -0.543 0.000 1.228 68 K HN 0.705 nan 8.250 nan 0.000 0.454 69 G N 4.391 113.030 108.800 -0.269 0.000 2.594 69 G HA2 0.133 4.067 3.960 -0.043 0.000 0.243 69 G HA3 0.133 4.067 3.960 -0.043 0.000 0.243 69 G C -2.275 172.342 174.900 -0.472 0.000 1.229 69 G CA -0.962 43.853 45.100 -0.475 0.000 0.843 69 G HN 0.492 nan 8.290 nan 0.000 0.578 70 P HA 0.094 nan 4.420 nan 0.000 0.272 70 P C -0.175 176.953 177.300 -0.287 0.000 1.223 70 P CA -0.322 62.576 63.100 -0.337 0.000 0.784 70 P CB 0.732 32.271 31.700 -0.269 0.000 0.923 71 M N 2.303 121.794 119.600 -0.181 0.000 2.217 71 M HA 0.221 4.675 4.480 -0.043 0.000 0.352 71 M C 0.530 176.769 176.300 -0.101 0.000 1.376 71 M CA 0.495 55.716 55.300 -0.133 0.000 1.107 71 M CB -0.640 31.895 32.600 -0.108 0.000 1.723 71 M HN 0.357 nan 8.290 nan 0.000 0.461 72 M N 3.408 122.967 119.600 -0.069 0.000 2.113 72 M HA 0.283 4.737 4.480 -0.043 0.000 0.352 72 M C 0.508 176.800 176.300 -0.015 0.000 1.170 72 M CA -0.209 55.072 55.300 -0.032 0.000 1.053 72 M CB 1.272 33.877 32.600 0.009 0.000 1.601 72 M HN 0.505 nan 8.290 nan 0.000 0.459 73 K N 1.650 122.040 120.400 -0.016 0.000 2.318 73 K HA 0.297 4.591 4.320 -0.043 0.000 0.243 73 K C -0.032 176.574 176.600 0.010 0.000 1.047 73 K CA -0.713 55.568 56.287 -0.010 0.000 0.937 73 K CB 0.594 33.088 32.500 -0.010 0.000 1.225 73 K HN 0.491 nan 8.250 nan 0.000 0.506 74 K N 1.819 122.227 120.400 0.013 0.000 2.448 74 K HA -0.111 4.183 4.320 -0.043 0.000 0.278 74 K C -0.466 176.150 176.600 0.027 0.000 1.009 74 K CA 0.584 56.888 56.287 0.027 0.000 0.995 74 K CB 0.287 32.800 32.500 0.023 0.000 0.917 74 K HN 0.437 nan 8.250 nan 0.000 0.481 75 E N 1.515 121.736 120.200 0.036 0.000 2.476 75 E HA -0.265 4.059 4.350 -0.043 0.000 0.251 75 E C -0.908 175.703 176.600 0.018 0.000 1.130 75 E CA 1.054 57.474 56.400 0.033 0.000 0.736 75 E CB -0.997 28.723 29.700 0.034 0.000 1.298 75 E HN 0.672 nan 8.360 nan 0.000 0.400 76 Q N -1.002 118.800 119.800 0.004 0.000 2.297 76 Q HA 0.779 5.093 4.340 -0.043 0.000 0.269 76 Q C -0.289 175.657 176.000 -0.089 0.000 1.051 76 Q CA -0.309 55.468 55.803 -0.043 0.000 0.869 76 Q CB 2.286 31.005 28.738 -0.032 0.000 1.346 76 Q HN 0.218 nan 8.270 nan 0.000 0.457 77 A N 1.090 123.740 122.820 -0.284 0.000 2.515 77 A HA 0.746 5.040 4.320 -0.043 0.000 0.296 77 A C -2.141 175.116 177.584 -0.544 0.000 1.094 77 A CA -0.423 51.384 52.037 -0.385 0.000 0.718 77 A CB 1.551 20.228 19.000 -0.539 0.000 1.307 77 A HN 0.654 nan 8.150 nan 0.000 0.408 78 Y N 0.289 120.396 120.300 -0.323 0.000 2.479 78 Y HA 0.617 5.141 4.550 -0.043 0.000 0.338 78 Y C -0.670 175.361 175.900 0.219 0.000 1.055 78 Y CA -0.496 57.555 58.100 -0.081 0.000 1.023 78 Y CB 2.141 40.604 38.460 0.005 0.000 1.287 78 Y HN 0.680 nan 8.280 nan 0.000 0.447 79 S N 5.507 121.071 115.700 -0.226 0.000 2.536 79 S HA 0.809 5.253 4.470 -0.043 0.000 0.298 79 S C -1.436 172.957 174.600 -0.344 0.000 1.083 79 S CA -0.789 57.353 58.200 -0.095 0.000 0.995 79 S CB 1.549 64.791 63.200 0.070 0.000 1.058 79 S HN 0.582 nan 8.310 nan 0.000 0.488 80 L N 1.719 122.862 121.223 -0.133 0.000 2.431 80 L HA 0.514 4.828 4.340 -0.043 0.000 0.266 80 L C -0.633 176.046 176.870 -0.319 0.000 0.978 80 L CA -0.590 54.061 54.840 -0.314 0.000 0.822 80 L CB 2.462 44.273 42.059 -0.412 0.000 1.310 80 L HN 0.535 nan 8.230 nan 0.000 0.409 81 T N 2.378 116.713 114.554 -0.365 0.000 2.749 81 T HA 0.497 4.822 4.350 -0.043 0.000 0.287 81 T C -0.483 174.004 174.700 -0.356 0.000 0.970 81 T CA -0.190 61.776 62.100 -0.223 0.000 0.980 81 T CB 0.259 69.042 68.868 -0.142 0.000 0.924 81 T HN 0.080 nan 8.240 nan 0.000 0.456 82 F N 2.514 122.408 119.950 -0.093 0.000 2.411 82 F HA 0.318 4.819 4.527 -0.043 0.000 0.350 82 F C 1.868 177.630 175.800 -0.064 0.000 1.114 82 F CA -0.613 57.321 58.000 -0.110 0.000 1.135 82 F CB 1.345 40.307 39.000 -0.062 0.000 1.120 82 F HN 0.611 nan 8.300 nan 0.000 0.495 83 T N -1.662 112.920 114.554 0.048 0.000 3.044 83 T HA 0.214 4.538 4.350 -0.043 0.000 0.260 83 T C 0.061 174.806 174.700 0.074 0.000 1.019 83 T CA -0.221 61.901 62.100 0.035 0.000 0.921 83 T CB -0.040 68.813 68.868 -0.026 0.000 1.053 83 T HN 0.602 nan 8.240 nan 0.000 0.533 84 E N 0.589 120.872 120.200 0.138 0.000 2.321 84 E HA 0.622 4.946 4.350 -0.043 0.000 0.278 84 E C -0.809 175.940 176.600 0.249 0.000 0.902 84 E CA -0.959 55.537 56.400 0.161 0.000 0.758 84 E CB 2.035 31.827 29.700 0.153 0.000 1.213 84 E HN 0.327 nan 8.360 nan 0.000 0.426 85 A N 2.410 125.328 122.820 0.163 0.000 2.507 85 A HA 0.615 4.909 4.320 -0.043 0.000 0.235 85 A C 0.658 178.296 177.584 0.090 0.000 1.070 85 A CA 1.018 53.130 52.037 0.126 0.000 0.768 85 A CB 0.127 19.164 19.000 0.061 0.000 1.011 85 A HN 0.894 nan 8.150 nan 0.000 0.502 86 G N -0.641 108.119 108.800 -0.067 0.000 2.356 86 G HA2 0.458 4.392 3.960 -0.043 0.000 0.288 86 G HA3 0.458 4.392 3.960 -0.043 0.000 0.288 86 G C -0.825 173.713 174.900 -0.603 0.000 1.302 86 G CA -0.130 44.766 45.100 -0.339 0.000 0.887 86 G HN 1.051 nan 8.290 nan 0.000 0.521 87 T N 0.704 114.843 114.554 -0.692 0.000 2.792 87 T HA 0.634 4.959 4.350 -0.043 0.000 0.280 87 T C -1.553 172.812 174.700 -0.559 0.000 0.990 87 T CA -0.051 61.755 62.100 -0.490 0.000 0.960 87 T CB 0.979 69.710 68.868 -0.227 0.000 0.939 87 T HN 0.426 nan 8.240 nan 0.000 0.439 88 Y N 1.785 122.159 120.300 0.123 0.000 2.363 88 Y HA 0.369 4.892 4.550 -0.044 0.000 0.325 88 Y C 0.110 176.231 175.900 0.368 0.000 0.984 88 Y CA -1.427 56.852 58.100 0.298 0.000 1.248 88 Y CB 0.815 39.522 38.460 0.412 0.000 1.116 88 Y HN 0.511 nan 8.280 nan 0.000 0.470 89 D N 2.820 123.433 120.400 0.355 0.000 2.264 89 D HA 0.302 4.916 4.640 -0.043 0.000 0.249 89 D C -0.509 175.827 176.300 0.060 0.000 1.070 89 D CA 0.188 54.272 54.000 0.141 0.000 0.912 89 D CB 1.256 42.080 40.800 0.040 0.000 1.193 89 D HN 0.549 nan 8.370 nan 0.000 0.427 90 Y N -1.829 118.294 120.300 -0.295 0.000 2.655 90 Y HA 0.582 5.108 4.550 -0.041 0.000 0.336 90 Y C -0.565 175.169 175.900 -0.275 0.000 1.154 90 Y CA -1.092 56.635 58.100 -0.623 0.000 1.055 90 Y CB 1.426 39.016 38.460 -1.449 0.000 1.295 90 Y HN 0.476 nan 8.280 nan 0.000 0.465 91 H N -0.472 118.491 119.070 -0.178 0.000 2.943 91 H HA 0.563 5.093 4.556 -0.045 0.000 0.323 91 H C -1.416 173.968 175.328 0.094 0.000 1.296 91 H CA -1.336 54.677 56.048 -0.058 0.000 1.155 91 H CB 1.551 31.234 29.762 -0.133 0.000 1.882 91 H HN 1.052 nan 8.280 nan 0.000 0.553 92 C N 2.348 121.728 119.300 0.133 0.000 2.285 92 C HA 0.258 4.693 4.460 -0.043 0.000 0.335 92 C C 1.804 176.797 174.990 0.006 0.000 1.267 92 C CA 0.346 59.395 59.018 0.052 0.000 1.762 92 C CB -0.584 27.194 27.740 0.063 0.000 2.365 92 C HN 0.867 nan 8.230 nan 0.000 0.527 93 T N 6.141 120.673 114.554 -0.038 0.000 2.635 93 T HA -0.103 4.221 4.350 -0.043 0.000 0.267 93 T C -0.609 174.066 174.700 -0.042 0.000 1.040 93 T CA 2.354 64.497 62.100 0.071 0.000 1.156 93 T CB -0.945 67.952 68.868 0.049 0.000 0.863 93 T HN 0.797 nan 8.240 nan 0.000 0.430 94 P HA -0.024 nan 4.420 nan 0.000 0.229 94 P C -0.338 176.701 177.300 -0.435 0.000 1.160 94 P CA 1.128 63.995 63.100 -0.389 0.000 0.777 94 P CB -0.139 31.212 31.700 -0.582 0.000 0.814 95 H N 0.212 119.185 119.070 -0.162 0.000 2.380 95 H HA 0.233 4.768 4.556 -0.035 0.000 0.231 95 H C -1.848 173.063 175.328 -0.695 0.000 1.415 95 H CA -1.823 53.890 56.048 -0.559 0.000 1.433 95 H CB 0.803 30.176 29.762 -0.649 0.000 1.544 95 H HN 0.076 nan 8.280 nan 0.000 0.503 96 P HA -0.173 nan 4.420 nan 0.000 0.230 96 P C 1.056 178.283 177.300 -0.121 0.000 1.158 96 P CA 0.664 63.697 63.100 -0.111 0.000 0.769 96 P CB -0.167 31.472 31.700 -0.101 0.000 0.807 97 F N -1.736 118.248 119.950 0.057 0.000 2.502 97 F HA 0.165 4.686 4.527 -0.010 0.000 0.298 97 F C 1.142 176.960 175.800 0.031 0.000 1.111 97 F CA -0.255 57.760 58.000 0.025 0.000 1.445 97 F CB -1.597 37.414 39.000 0.017 0.000 1.081 97 F HN -0.275 nan 8.300 nan 0.000 0.558 98 M N 2.466 121.919 119.600 -0.244 0.000 2.156 98 M HA 0.323 4.777 4.480 -0.043 0.000 0.345 98 M C -0.343 176.025 176.300 0.113 0.000 1.398 98 M CA 0.572 55.811 55.300 -0.101 0.000 1.148 98 M CB 0.682 33.065 32.600 -0.362 0.000 1.663 98 M HN 0.067 nan 8.290 nan 0.000 0.464 99 R N 1.445 122.029 120.500 0.140 0.000 2.750 99 R HA 0.864 5.178 4.340 -0.043 0.000 0.281 99 R C -0.330 175.891 176.300 -0.132 0.000 0.972 99 R CA -0.772 55.330 56.100 0.002 0.000 0.912 99 R CB 2.543 32.817 30.300 -0.042 0.000 1.187 99 R HN 0.840 nan 8.270 nan 0.000 0.464 100 G N 1.002 109.383 108.800 -0.697 0.000 2.687 100 G HA2 0.593 4.527 3.960 -0.043 0.000 0.291 100 G HA3 0.593 4.527 3.960 -0.043 0.000 0.291 100 G C -1.623 172.783 174.900 -0.823 0.000 1.420 100 G CA -0.711 43.898 45.100 -0.818 0.000 0.796 100 G HN 0.372 nan 8.290 nan 0.000 0.485 101 K N -0.817 119.411 120.400 -0.287 0.000 2.532 101 K HA 0.645 4.939 4.320 -0.043 0.000 0.265 101 K C -1.608 175.106 176.600 0.190 0.000 0.948 101 K CA -0.871 55.424 56.287 0.013 0.000 0.842 101 K CB 3.044 35.526 32.500 -0.031 0.000 1.392 101 K HN 0.297 nan 8.250 nan 0.000 0.436 102 V N 1.938 122.001 119.914 0.248 0.000 2.409 102 V HA 0.302 4.396 4.120 -0.043 0.000 0.291 102 V C -0.688 175.344 176.094 -0.104 0.000 1.020 102 V CA -0.897 61.422 62.300 0.031 0.000 0.848 102 V CB 1.702 33.457 31.823 -0.114 0.000 0.990 102 V HN 0.507 nan 8.190 nan 0.000 0.430 103 V N 6.030 125.782 119.914 -0.270 0.000 2.328 103 V HA 0.381 4.476 4.120 -0.043 0.000 0.278 103 V C -0.047 175.924 176.094 -0.204 0.000 1.021 103 V CA -0.503 61.613 62.300 -0.307 0.000 0.838 103 V CB 1.636 33.102 31.823 -0.595 0.000 0.999 103 V HN 0.615 nan 8.190 nan 0.000 0.447 104 V N 5.639 125.488 119.914 -0.108 0.000 2.394 104 V HA 0.464 4.558 4.120 -0.043 0.000 0.282 104 V C 0.174 176.275 176.094 0.012 0.000 1.031 104 V CA -0.453 61.834 62.300 -0.021 0.000 0.881 104 V CB 1.347 33.237 31.823 0.112 0.000 0.982 104 V HN 0.934 nan 8.190 nan 0.000 0.451 105 E N 0.000 120.217 120.200 0.029 0.000 2.725 105 E HA 0.000 4.324 4.350 -0.043 0.000 0.291 105 E CA 0.000 56.423 56.400 0.039 0.000 0.976 105 E CB 0.000 29.735 29.700 0.057 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440