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 3e1b_1_6 DATA FIRST_RESID 1 DATA SEQUENCE MKTFTAKPET VKRDWYVVDA TGKTLGRLAT ELARRLRGKH KAEYTPHVDT DATA SEQUENCE GDYIIVLNAD KVAVTGNKRT DKVYYHHTGH IGGIKQATFE EMIARRPERV DATA SEQUENCE IEIAVKGMLP KGPLGRAMFR KLKVYAGNEH NHAAQQPQVL 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 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 K N -0.224 120.196 120.400 0.032 0.000 2.143 2 K HA 0.602 4.922 4.320 0.000 0.000 0.272 2 K C 1.214 177.846 176.600 0.053 0.000 1.001 2 K CA 0.489 56.807 56.287 0.052 0.000 0.915 2 K CB 1.059 33.601 32.500 0.071 0.000 1.047 2 K HN 0.252 nan 8.250 nan 0.000 0.458 3 T N -0.754 113.846 114.554 0.077 0.000 3.037 3 T HA 0.134 4.484 4.350 0.000 0.000 0.251 3 T C 0.591 175.372 174.700 0.134 0.000 1.079 3 T CA -0.104 62.041 62.100 0.076 0.000 1.067 3 T CB -0.093 68.813 68.868 0.065 0.000 0.948 3 T HN 0.293 nan 8.240 nan 0.000 0.496 4 F N 3.834 123.787 119.950 0.005 0.000 2.352 4 F HA 0.487 5.014 4.527 0.000 0.000 0.304 4 F C 1.101 176.918 175.800 0.029 0.000 1.215 4 F CA -0.553 57.456 58.000 0.016 0.000 1.121 4 F CB 1.358 40.372 39.000 0.022 0.000 1.329 4 F HN 0.107 nan 8.300 nan 0.000 0.528 5 T N 0.456 114.227 114.554 -1.306 0.000 3.380 5 T HA 0.643 4.993 4.350 0.000 0.000 0.289 5 T C -0.064 174.243 174.700 -0.655 0.000 1.012 5 T CA -0.132 61.526 62.100 -0.737 0.000 0.944 5 T CB -0.688 67.943 68.868 -0.394 0.000 1.172 5 T HN 0.690 nan 8.240 nan 0.000 0.502 6 A N 1.571 124.039 122.820 -0.586 0.000 2.520 6 A HA 0.359 4.679 4.320 0.000 0.000 0.245 6 A C 1.302 178.811 177.584 -0.124 0.000 1.072 6 A CA -0.195 51.694 52.037 -0.246 0.000 0.761 6 A CB 0.351 19.304 19.000 -0.078 0.000 1.004 6 A HN 0.545 nan 8.150 nan 0.000 0.499 7 K N 2.331 122.684 120.400 -0.079 0.000 1.995 7 K HA -0.016 4.304 4.320 0.000 0.000 0.207 7 K C -0.870 175.688 176.600 -0.070 0.000 1.041 7 K CA 1.625 57.878 56.287 -0.056 0.000 0.942 7 K CB -0.402 32.082 32.500 -0.027 0.000 0.731 7 K HN 0.669 nan 8.250 nan 0.000 0.439 8 P HA 0.048 nan 4.420 nan 0.000 0.244 8 P C -0.901 176.357 177.300 -0.071 0.000 1.191 8 P CA 0.395 63.449 63.100 -0.076 0.000 0.829 8 P CB 0.511 32.159 31.700 -0.085 0.000 1.008 9 E N 1.115 121.284 120.200 -0.052 0.000 2.216 9 E HA -0.186 4.164 4.350 0.000 0.000 0.162 9 E C 0.320 176.891 176.600 -0.048 0.000 1.642 9 E CA 1.175 57.552 56.400 -0.038 0.000 0.599 9 E CB -1.551 28.137 29.700 -0.020 0.000 1.045 9 E HN 0.426 nan 8.360 nan 0.000 0.308 10 T N -1.852 112.663 114.554 -0.066 0.000 3.080 10 T HA 0.147 4.497 4.350 0.000 0.000 0.280 10 T C 1.421 176.024 174.700 -0.162 0.000 0.926 10 T CA 0.417 62.467 62.100 -0.082 0.000 0.883 10 T CB 0.369 69.216 68.868 -0.034 0.000 1.194 10 T HN 0.714 nan 8.240 nan 0.000 0.541 11 V N 0.347 120.136 119.914 -0.208 0.000 0.739 11 V HA -0.303 3.817 4.120 0.000 0.000 0.060 11 V C 0.066 175.987 176.094 -0.289 0.000 2.496 11 V CA 2.708 64.807 62.300 -0.334 0.000 3.534 11 V CB -0.793 30.613 31.823 -0.696 0.000 1.205 11 V HN 0.790 nan 8.190 nan 0.000 1.061 12 K N -1.378 118.878 120.400 -0.240 0.000 2.687 12 K HA 0.600 4.920 4.320 0.000 0.000 0.249 12 K C 0.167 176.663 176.600 -0.174 0.000 0.994 12 K CA -0.302 55.863 56.287 -0.204 0.000 0.913 12 K CB 1.158 33.575 32.500 -0.139 0.000 1.202 12 K HN 0.346 nan 8.250 nan 0.000 0.460 13 R N 0.926 121.257 120.500 -0.282 0.000 2.469 13 R HA 0.138 4.478 4.340 0.000 0.000 0.250 13 R C -0.840 175.238 176.300 -0.370 0.000 0.909 13 R CA -0.506 55.454 56.100 -0.233 0.000 1.050 13 R CB 0.531 30.814 30.300 -0.029 0.000 1.256 13 R HN 0.576 nan 8.270 nan 0.000 0.550 14 D N 0.825 120.878 120.400 -0.579 0.000 3.301 14 D HA -0.191 4.449 4.640 0.000 0.000 0.220 14 D C -0.710 175.507 176.300 -0.138 0.000 1.173 14 D CA 0.685 54.504 54.000 -0.302 0.000 0.974 14 D CB -0.135 40.667 40.800 0.003 0.000 0.853 14 D HN 0.325 nan 8.370 nan 0.000 0.396 15 W N 1.889 123.189 121.300 0.000 0.000 2.264 15 W HA 0.042 4.702 4.660 -0.000 0.000 0.445 15 W C 0.481 176.856 176.519 -0.241 0.000 0.720 15 W CA -0.324 56.899 57.345 -0.204 0.000 2.352 15 W CB -1.143 28.175 29.460 -0.237 0.000 0.851 15 W HN 0.285 nan 8.180 nan 0.000 0.582 16 Y N 0.027 120.314 120.300 -0.022 0.000 2.336 16 Y HA 0.172 4.723 4.550 0.000 0.000 0.335 16 Y C 0.748 176.635 175.900 -0.021 0.000 1.046 16 Y CA -0.432 57.660 58.100 -0.012 0.000 1.198 16 Y CB 0.824 39.282 38.460 -0.004 0.000 1.182 16 Y HN -0.331 nan 8.280 nan 0.000 0.502 17 V N 5.581 125.549 119.914 0.090 0.000 2.415 17 V HA 0.018 4.138 4.120 0.000 0.000 0.267 17 V C 0.156 176.318 176.094 0.114 0.000 1.042 17 V CA -0.734 61.606 62.300 0.065 0.000 1.000 17 V CB 0.128 31.960 31.823 0.015 0.000 1.015 17 V HN 0.630 nan 8.190 nan 0.000 0.478 18 V N 2.833 122.808 119.914 0.101 0.000 2.054 18 V HA 0.103 4.223 4.120 0.000 0.000 0.243 18 V C 1.450 177.592 176.094 0.081 0.000 1.480 18 V CA -0.018 62.337 62.300 0.093 0.000 1.440 18 V CB -0.604 31.266 31.823 0.078 0.000 1.489 18 V HN 0.945 nan 8.190 nan 0.000 0.502 19 D N 3.776 124.226 120.400 0.083 0.000 2.311 19 D HA -0.232 4.408 4.640 0.000 0.000 0.212 19 D C 1.704 178.038 176.300 0.055 0.000 0.972 19 D CA 1.429 55.470 54.000 0.069 0.000 0.887 19 D CB 0.305 41.146 40.800 0.069 0.000 0.915 19 D HN 0.649 nan 8.370 nan 0.000 0.497 20 A N 0.778 123.628 122.820 0.050 0.000 2.186 20 A HA -0.105 4.215 4.320 0.000 0.000 0.219 20 A C 1.597 179.204 177.584 0.038 0.000 1.159 20 A CA 1.092 53.151 52.037 0.037 0.000 0.680 20 A CB -1.064 17.953 19.000 0.029 0.000 0.787 20 A HN 0.353 nan 8.150 nan 0.000 0.467 21 T N -0.430 114.151 114.554 0.046 0.000 2.750 21 T HA 0.335 4.685 4.350 0.000 0.000 0.277 21 T C 1.537 176.261 174.700 0.040 0.000 0.996 21 T CA 1.426 63.553 62.100 0.046 0.000 1.195 21 T CB -0.521 68.380 68.868 0.054 0.000 0.963 21 T HN 1.706 nan 8.240 nan 0.000 0.516 22 G N 5.991 114.813 108.800 0.037 0.000 5.359 22 G HA2 -0.486 3.474 3.960 0.000 0.000 0.333 22 G HA3 -0.486 3.474 3.960 0.000 0.000 0.333 22 G C 1.180 176.097 174.900 0.030 0.000 1.365 22 G CA 1.325 46.446 45.100 0.034 0.000 1.008 22 G HN 1.091 nan 8.290 nan 0.000 0.816 23 K N -0.908 119.509 120.400 0.029 0.000 2.090 23 K HA -0.204 4.116 4.320 0.000 0.000 0.218 23 K C 2.031 178.644 176.600 0.022 0.000 1.055 23 K CA 2.771 59.073 56.287 0.025 0.000 0.941 23 K CB -0.673 31.843 32.500 0.026 0.000 0.722 23 K HN 0.776 nan 8.250 nan 0.000 0.458 24 T N 0.293 114.860 114.554 0.021 0.000 3.170 24 T HA 0.180 4.530 4.350 0.000 0.000 0.288 24 T C 1.080 175.790 174.700 0.017 0.000 0.992 24 T CA -0.400 61.710 62.100 0.017 0.000 0.909 24 T CB 0.017 68.893 68.868 0.014 0.000 1.133 24 T HN 0.302 nan 8.240 nan 0.000 0.530 25 L N 1.519 122.755 121.223 0.022 0.000 2.030 25 L HA -0.102 4.238 4.340 0.000 0.000 0.222 25 L C 2.221 179.104 176.870 0.021 0.000 1.082 25 L CA 2.748 57.603 54.840 0.024 0.000 0.785 25 L CB -1.375 40.702 42.059 0.031 0.000 0.895 25 L HN 0.491 nan 8.230 nan 0.000 0.439 26 G N -0.763 108.051 108.800 0.022 0.000 2.615 26 G HA2 -0.211 3.749 3.960 0.000 0.000 0.213 26 G HA3 -0.211 3.749 3.960 0.000 0.000 0.213 26 G C 1.388 176.296 174.900 0.013 0.000 1.135 26 G CA 0.083 45.196 45.100 0.021 0.000 0.772 26 G HN 0.383 nan 8.290 nan 0.000 0.542 27 R N -0.776 119.729 120.500 0.009 0.000 2.365 27 R HA 0.376 4.716 4.340 0.000 0.000 0.223 27 R C 1.322 177.619 176.300 -0.006 0.000 0.899 27 R CA 0.088 56.189 56.100 0.001 0.000 1.059 27 R CB 0.177 30.478 30.300 0.001 0.000 1.086 27 R HN 0.429 nan 8.270 nan 0.000 0.522 28 L N -1.615 119.606 121.223 -0.003 0.000 3.406 28 L HA 0.322 4.662 4.340 0.000 0.000 0.309 28 L C 1.780 178.648 176.870 -0.004 0.000 1.159 28 L CA 0.365 55.197 54.840 -0.012 0.000 1.122 28 L CB 0.093 42.142 42.059 -0.017 0.000 1.633 28 L HN -0.073 nan 8.230 nan 0.000 0.607 29 A N 1.014 123.840 122.820 0.009 0.000 1.877 29 A HA -0.219 4.101 4.320 0.000 0.000 0.216 29 A C 2.283 179.875 177.584 0.014 0.000 1.186 29 A CA 2.546 54.593 52.037 0.017 0.000 0.620 29 A CB -0.965 18.050 19.000 0.027 0.000 0.822 29 A HN 0.478 nan 8.150 nan 0.000 0.443 30 T N -2.469 112.092 114.554 0.012 0.000 2.918 30 T HA -0.129 4.221 4.350 0.000 0.000 0.271 30 T C 0.996 175.694 174.700 -0.003 0.000 1.104 30 T CA 1.691 63.795 62.100 0.007 0.000 1.114 30 T CB -0.161 68.710 68.868 0.006 0.000 0.855 30 T HN 0.462 nan 8.240 nan 0.000 0.518 31 E N -0.350 119.842 120.200 -0.012 0.000 2.601 31 E HA 0.319 4.669 4.350 0.000 0.000 0.219 31 E C 1.588 178.168 176.600 -0.034 0.000 0.964 31 E CA -0.253 56.130 56.400 -0.028 0.000 1.050 31 E CB -0.010 29.664 29.700 -0.044 0.000 1.068 31 E HN 0.339 nan 8.360 nan 0.000 0.496 32 L N 1.748 122.959 121.223 -0.019 0.000 2.064 32 L HA -0.240 4.100 4.340 0.000 0.000 0.216 32 L C 2.053 178.915 176.870 -0.014 0.000 1.077 32 L CA 2.357 57.189 54.840 -0.013 0.000 0.766 32 L CB -0.686 41.377 42.059 0.007 0.000 0.890 32 L HN 0.113 nan 8.230 nan 0.000 0.435 33 A N -0.631 122.183 122.820 -0.011 0.000 1.845 33 A HA -0.262 4.058 4.320 0.000 0.000 0.215 33 A C 2.532 180.108 177.584 -0.012 0.000 1.195 33 A CA 1.853 53.884 52.037 -0.010 0.000 0.616 33 A CB -0.701 18.296 19.000 -0.005 0.000 0.832 33 A HN 0.481 nan 8.150 nan 0.000 0.443 34 R N -0.657 119.833 120.500 -0.018 0.000 2.241 34 R HA -0.148 4.192 4.340 0.000 0.000 0.224 34 R C 2.231 178.500 176.300 -0.051 0.000 1.101 34 R CA 1.403 57.488 56.100 -0.025 0.000 0.995 34 R CB -0.130 30.153 30.300 -0.028 0.000 0.870 34 R HN 0.539 nan 8.270 nan 0.000 0.463 35 R N 1.091 121.550 120.500 -0.068 0.000 2.060 35 R HA -0.114 4.226 4.340 0.000 0.000 0.225 35 R C 2.039 178.311 176.300 -0.047 0.000 1.155 35 R CA 2.078 58.123 56.100 -0.092 0.000 0.930 35 R CB -1.094 29.144 30.300 -0.103 0.000 0.829 35 R HN 0.284 nan 8.270 nan 0.000 0.433 36 L N -0.572 120.637 121.223 -0.023 0.000 2.549 36 L HA 0.142 4.482 4.340 0.000 0.000 0.230 36 L C 2.130 179.001 176.870 0.002 0.000 1.162 36 L CA 1.869 56.706 54.840 -0.006 0.000 0.834 36 L CB -0.383 41.676 42.059 0.001 0.000 0.947 36 L HN 0.289 nan 8.230 nan 0.000 0.452 37 R N -0.786 119.718 120.500 0.006 0.000 2.307 37 R HA 0.436 4.776 4.340 0.000 0.000 0.200 37 R C 0.731 177.053 176.300 0.036 0.000 0.893 37 R CA 0.528 56.646 56.100 0.030 0.000 1.042 37 R CB 0.466 30.788 30.300 0.038 0.000 1.059 37 R HN 0.560 nan 8.270 nan 0.000 0.530 38 G N -0.047 108.758 108.800 0.009 0.000 2.474 38 G HA2 0.071 4.031 3.960 0.000 0.000 0.234 38 G HA3 0.071 4.031 3.960 0.000 0.000 0.234 38 G C -0.858 174.014 174.900 -0.047 0.000 1.204 38 G CA -0.066 45.036 45.100 0.004 0.000 0.939 38 G HN 0.056 nan 8.290 nan 0.000 0.491 39 K N -1.145 119.222 120.400 -0.056 0.000 3.362 39 K HA -0.383 3.937 4.320 0.000 0.000 0.294 39 K C 0.934 177.529 176.600 -0.009 0.000 1.140 39 K CA 3.260 59.497 56.287 -0.083 0.000 0.986 39 K CB -1.801 30.596 32.500 -0.171 0.000 1.374 39 K HN 0.840 nan 8.250 nan 0.000 0.405 40 H N -0.355 118.694 119.070 -0.035 0.000 2.302 40 H HA 0.198 4.754 4.556 0.000 0.000 0.252 40 H C 0.971 176.297 175.328 -0.003 0.000 1.017 40 H CA -0.242 55.786 56.048 -0.033 0.000 1.404 40 H CB 0.008 29.729 29.762 -0.068 0.000 1.394 40 H HN 0.250 nan 8.280 nan 0.000 0.560 41 K N 2.172 122.650 120.400 0.130 0.000 2.699 41 K HA 0.119 4.439 4.320 0.000 0.000 0.197 41 K C 1.442 178.106 176.600 0.107 0.000 1.017 41 K CA 0.668 57.020 56.287 0.108 0.000 1.006 41 K CB 0.030 32.568 32.500 0.063 0.000 0.819 41 K HN 0.227 nan 8.250 nan 0.000 0.493 42 A N 2.376 125.245 122.820 0.081 0.000 2.121 42 A HA -0.181 4.139 4.320 0.000 0.000 0.218 42 A C 2.000 179.622 177.584 0.064 0.000 1.154 42 A CA 1.137 53.215 52.037 0.069 0.000 0.679 42 A CB -0.487 18.539 19.000 0.043 0.000 0.795 42 A HN 0.742 nan 8.150 nan 0.000 0.458 43 E N -2.005 118.229 120.200 0.055 0.000 2.331 43 E HA -0.221 4.130 4.350 0.000 0.000 0.199 43 E C 1.202 177.721 176.600 -0.135 0.000 1.008 43 E CA 1.400 57.781 56.400 -0.032 0.000 0.843 43 E CB -0.338 29.340 29.700 -0.036 0.000 0.761 43 E HN 0.739 nan 8.360 nan 0.000 0.507 44 Y N 0.588 120.897 120.300 0.015 0.000 2.837 44 Y HA 0.230 4.780 4.550 0.000 0.000 0.212 44 Y C 0.867 176.778 175.900 0.018 0.000 0.997 44 Y CA 0.642 58.739 58.100 -0.004 0.000 1.530 44 Y CB 0.805 39.251 38.460 -0.023 0.000 1.272 44 Y HN -0.152 nan 8.280 nan 0.000 0.480 45 T N 2.622 117.308 114.554 0.221 0.000 3.542 45 T HA 0.216 4.566 4.350 0.000 0.000 0.276 45 T C -2.605 172.235 174.700 0.233 0.000 1.412 45 T CA -0.875 61.359 62.100 0.223 0.000 1.664 45 T CB 0.823 69.770 68.868 0.132 0.000 0.863 45 T HN 0.100 nan 8.240 nan 0.000 0.661 46 P HA 0.118 nan 4.420 nan 0.000 0.258 46 P C 0.222 177.648 177.300 0.210 0.000 1.559 46 P CA 0.421 63.618 63.100 0.161 0.000 0.855 46 P CB -0.138 31.629 31.700 0.112 0.000 1.594 47 H N -1.881 117.243 119.070 0.089 0.000 3.723 47 H HA 0.163 4.719 4.556 0.000 0.000 0.254 47 H C -0.944 174.424 175.328 0.067 0.000 1.097 47 H CA 0.181 56.263 56.048 0.058 0.000 1.170 47 H CB 1.382 31.163 29.762 0.032 0.000 1.378 47 H HN -0.165 nan 8.280 nan 0.000 0.834 48 V N 1.049 121.015 119.914 0.087 0.000 2.888 48 V HA 0.119 4.239 4.120 0.000 0.000 0.309 48 V C 0.589 176.715 176.094 0.053 0.000 1.114 48 V CA 0.026 62.356 62.300 0.050 0.000 0.940 48 V CB 1.876 33.803 31.823 0.174 0.000 1.021 48 V HN 0.500 nan 8.190 nan 0.000 0.426 49 D N 0.775 121.183 120.400 0.013 0.000 2.990 49 D HA -0.243 4.397 4.640 0.000 0.000 0.209 49 D C 0.776 177.076 176.300 -0.000 0.000 1.136 49 D CA 2.156 56.161 54.000 0.008 0.000 0.973 49 D CB -0.188 40.629 40.800 0.029 0.000 1.100 49 D HN 0.779 nan 8.370 nan 0.000 0.386 50 T N -1.635 112.921 114.554 0.003 0.000 2.729 50 T HA 0.605 4.955 4.350 0.000 0.000 0.298 50 T C 0.439 175.132 174.700 -0.011 0.000 1.013 50 T CA 0.132 62.230 62.100 -0.005 0.000 0.957 50 T CB 1.045 69.916 68.868 0.004 0.000 1.130 50 T HN 0.373 nan 8.240 nan 0.000 0.526 51 G N -0.102 108.694 108.800 -0.007 0.000 2.605 51 G HA2 0.598 4.558 3.960 0.000 0.000 0.296 51 G HA3 0.598 4.558 3.960 0.000 0.000 0.296 51 G C -1.828 173.086 174.900 0.023 0.000 1.304 51 G CA -0.480 44.624 45.100 0.007 0.000 0.941 51 G HN 0.756 nan 8.290 nan 0.000 0.475 52 D N -1.945 118.489 120.400 0.057 0.000 2.717 52 D HA 0.447 5.087 4.640 0.000 0.000 0.223 52 D C -1.923 174.509 176.300 0.220 0.000 1.240 52 D CA -0.515 53.542 54.000 0.094 0.000 0.801 52 D CB 2.000 42.832 40.800 0.053 0.000 1.556 52 D HN 0.424 nan 8.370 nan 0.000 0.462 53 Y N 4.279 124.625 120.300 0.078 0.000 2.517 53 Y HA 0.316 4.866 4.550 0.000 0.000 0.346 53 Y C -0.905 175.108 175.900 0.188 0.000 1.113 53 Y CA -1.276 56.923 58.100 0.164 0.000 1.295 53 Y CB 0.141 38.768 38.460 0.278 0.000 1.094 53 Y HN 0.378 nan 8.280 nan 0.000 0.608 54 I N 2.032 122.698 120.570 0.160 0.000 2.993 54 I HA 0.097 4.267 4.170 0.000 0.000 0.286 54 I C -0.212 175.880 176.117 -0.042 0.000 1.215 54 I CA -0.473 60.863 61.300 0.060 0.000 1.393 54 I CB 0.167 38.224 38.000 0.095 0.000 1.371 54 I HN 0.300 nan 8.210 nan 0.000 0.602 55 I N 5.032 125.564 120.570 -0.063 0.000 2.361 55 I HA 0.264 4.434 4.170 0.000 0.000 0.282 55 I C 0.058 176.213 176.117 0.063 0.000 1.075 55 I CA -0.609 60.650 61.300 -0.067 0.000 1.205 55 I CB 0.084 37.999 38.000 -0.142 0.000 1.406 55 I HN 0.359 nan 8.210 nan 0.000 0.481 56 V N 6.221 126.209 119.914 0.124 0.000 3.178 56 V HA -0.046 4.074 4.120 0.000 0.000 0.306 56 V C 0.942 177.123 176.094 0.145 0.000 1.107 56 V CA 0.416 62.798 62.300 0.136 0.000 1.195 56 V CB 1.607 33.525 31.823 0.159 0.000 0.993 56 V HN 0.714 nan 8.190 nan 0.000 0.493 57 L N 1.878 123.177 121.223 0.127 0.000 2.567 57 L HA 0.459 4.799 4.340 0.000 0.000 0.228 57 L C 0.179 177.103 176.870 0.089 0.000 1.046 57 L CA 0.798 55.712 54.840 0.123 0.000 1.013 57 L CB 0.458 42.590 42.059 0.122 0.000 1.944 57 L HN 0.792 nan 8.230 nan 0.000 0.510 58 N N -1.955 116.794 118.700 0.081 0.000 2.525 58 N HA 0.709 5.449 4.740 0.000 0.000 0.270 58 N C -0.068 175.481 175.510 0.065 0.000 1.321 58 N CA 0.159 53.250 53.050 0.067 0.000 0.797 58 N CB 2.043 40.563 38.487 0.055 0.000 1.529 58 N HN 0.110 nan 8.380 nan 0.000 0.491 59 A N 0.099 122.953 122.820 0.056 0.000 2.011 59 A HA 0.063 4.383 4.320 0.000 0.000 0.204 59 A C 1.124 178.731 177.584 0.038 0.000 1.520 59 A CA 0.771 52.836 52.037 0.046 0.000 0.819 59 A CB -0.713 18.313 19.000 0.043 0.000 1.087 59 A HN 0.847 nan 8.150 nan 0.000 0.526 60 D N 0.582 121.003 120.400 0.035 0.000 2.350 60 D HA -0.099 4.541 4.640 0.000 0.000 0.216 60 D C 0.604 176.926 176.300 0.037 0.000 0.968 60 D CA 0.827 54.847 54.000 0.034 0.000 0.894 60 D CB -0.314 40.505 40.800 0.031 0.000 0.909 60 D HN 0.333 nan 8.370 nan 0.000 0.520 61 K N 0.983 121.405 120.400 0.038 0.000 2.480 61 K HA 0.111 4.431 4.320 0.000 0.000 0.241 61 K C 0.963 177.587 176.600 0.039 0.000 1.261 61 K CA -0.115 56.195 56.287 0.038 0.000 1.193 61 K CB 0.884 33.405 32.500 0.035 0.000 1.598 61 K HN 0.192 nan 8.250 nan 0.000 0.278 62 V N -1.225 118.714 119.914 0.042 0.000 3.305 62 V HA -0.115 4.005 4.120 0.000 0.000 0.269 62 V C 1.538 177.658 176.094 0.043 0.000 1.157 62 V CA 1.035 63.362 62.300 0.045 0.000 1.157 62 V CB -0.801 31.054 31.823 0.052 0.000 0.772 62 V HN 0.666 nan 8.190 nan 0.000 0.498 63 A N -0.318 122.525 122.820 0.040 0.000 2.290 63 A HA -0.429 3.891 4.320 0.000 0.000 0.359 63 A C 2.097 179.702 177.584 0.036 0.000 1.653 63 A CA 3.804 55.862 52.037 0.035 0.000 1.039 63 A CB -1.905 17.113 19.000 0.030 0.000 1.478 63 A HN 1.831 nan 8.150 nan 0.000 0.694 64 V N -1.648 118.287 119.914 0.035 0.000 1.453 64 V HA -0.384 3.736 4.120 0.000 0.000 0.040 64 V C 1.477 177.585 176.094 0.024 0.000 1.460 64 V CA 3.839 66.160 62.300 0.035 0.000 2.285 64 V CB -2.226 29.627 31.823 0.050 0.000 1.629 64 V HN 3.065 nan 8.190 nan 0.000 0.876 65 T N -1.675 112.891 114.554 0.021 0.000 2.648 65 T HA 0.354 4.704 4.350 0.000 0.000 0.488 65 T C 0.736 175.439 174.700 0.005 0.000 0.793 65 T CA 1.633 63.741 62.100 0.012 0.000 2.554 65 T CB -2.035 66.840 68.868 0.011 0.000 1.654 65 T HN 2.877 nan 8.240 nan 0.000 0.499 66 G N 1.484 110.284 108.800 -0.000 0.000 2.328 66 G HA2 0.376 4.336 3.960 0.000 0.000 0.299 66 G HA3 0.376 4.336 3.960 0.000 0.000 0.299 66 G C 0.120 175.005 174.900 -0.024 0.000 1.435 66 G CA -0.073 45.020 45.100 -0.012 0.000 0.865 66 G HN 0.510 nan 8.290 nan 0.000 0.601 67 N N -0.166 118.512 118.700 -0.036 0.000 2.247 67 N HA -0.227 4.513 4.740 0.000 0.000 0.189 67 N C 2.402 177.858 175.510 -0.091 0.000 1.009 67 N CA 2.108 55.123 53.050 -0.058 0.000 0.872 67 N CB -0.223 38.230 38.487 -0.057 0.000 0.980 67 N HN 0.651 nan 8.380 nan 0.000 0.436 68 K N 0.557 120.908 120.400 -0.081 0.000 2.049 68 K HA -0.304 4.016 4.320 0.000 0.000 0.219 68 K C 1.979 178.520 176.600 -0.097 0.000 1.056 68 K CA 1.681 57.911 56.287 -0.094 0.000 0.946 68 K CB -0.549 31.917 32.500 -0.057 0.000 0.723 68 K HN 0.170 nan 8.250 nan 0.000 0.453 69 R N 1.346 121.821 120.500 -0.042 0.000 2.293 69 R HA -0.078 4.262 4.340 0.000 0.000 0.219 69 R C 0.711 177.020 176.300 0.015 0.000 1.091 69 R CA 1.673 57.781 56.100 0.012 0.000 1.004 69 R CB -0.070 30.249 30.300 0.032 0.000 0.865 69 R HN 0.646 nan 8.270 nan 0.000 0.469 70 T N -3.940 110.556 114.554 -0.097 0.000 3.209 70 T HA 0.122 4.472 4.350 0.000 0.000 0.295 70 T C 0.029 174.306 174.700 -0.705 0.000 0.977 70 T CA -0.014 61.993 62.100 -0.154 0.000 0.922 70 T CB 0.479 69.327 68.868 -0.033 0.000 1.152 70 T HN 0.393 nan 8.240 nan 0.000 0.527 71 D N -0.942 118.949 120.400 -0.848 0.000 2.460 71 D HA 0.147 4.787 4.640 0.000 0.000 0.263 71 D C 0.474 176.293 176.300 -0.801 0.000 1.209 71 D CA -0.470 52.671 54.000 -1.431 0.000 0.818 71 D CB -0.106 40.231 40.800 -0.771 0.000 1.239 71 D HN 0.048 nan 8.370 nan 0.000 0.530 72 K N 2.322 122.470 120.400 -0.421 0.000 2.079 72 K HA 0.179 4.499 4.320 0.000 0.000 0.255 72 K C -0.420 176.125 176.600 -0.091 0.000 1.114 72 K CA -0.223 55.918 56.287 -0.243 0.000 1.056 72 K CB -0.539 31.824 32.500 -0.229 0.000 1.176 72 K HN 0.065 nan 8.250 nan 0.000 0.353 73 V N 4.597 124.547 119.914 0.060 0.000 2.992 73 V HA -0.179 3.941 4.120 0.000 0.000 0.294 73 V C 0.073 176.112 176.094 -0.092 0.000 1.254 73 V CA 0.747 63.133 62.300 0.144 0.000 1.359 73 V CB -0.353 31.539 31.823 0.116 0.000 0.914 73 V HN 0.498 nan 8.190 nan 0.000 0.519 74 Y N 4.233 124.632 120.300 0.165 0.000 2.335 74 Y HA 0.567 5.117 4.550 0.000 0.000 0.338 74 Y C -0.021 175.987 175.900 0.180 0.000 0.977 74 Y CA -0.718 57.472 58.100 0.150 0.000 1.114 74 Y CB 1.420 39.965 38.460 0.142 0.000 1.182 74 Y HN 0.665 nan 8.280 nan 0.000 0.463 75 Y N 0.828 121.116 120.300 -0.019 0.000 2.528 75 Y HA 0.610 5.160 4.550 -0.000 0.000 0.335 75 Y C -0.329 175.382 175.900 -0.315 0.000 1.093 75 Y CA -1.776 56.218 58.100 -0.177 0.000 1.134 75 Y CB 1.078 39.384 38.460 -0.258 0.000 1.253 75 Y HN 0.770 nan 8.280 nan 0.000 0.478 76 H N -0.227 118.560 119.070 -0.472 0.000 2.237 76 H HA 0.084 4.640 4.556 -0.000 0.000 0.187 76 H C -0.295 174.891 175.328 -0.237 0.000 0.879 76 H CA 0.361 56.186 56.048 -0.371 0.000 0.932 76 H CB 0.431 30.092 29.762 -0.169 0.000 1.159 76 H HN 0.991 nan 8.280 nan 0.000 0.388 77 H N 1.633 120.745 119.070 0.070 0.000 2.594 77 H HA -0.170 4.387 4.556 0.000 0.000 0.316 77 H C 1.542 176.891 175.328 0.034 0.000 1.107 77 H CA 0.251 56.332 56.048 0.055 0.000 1.133 77 H CB -0.965 28.841 29.762 0.073 0.000 1.459 77 H HN 0.549 nan 8.280 nan 0.000 0.411 78 T N -3.370 111.256 114.554 0.120 0.000 2.848 78 T HA -0.163 4.187 4.350 0.000 0.000 0.269 78 T C 1.707 176.446 174.700 0.064 0.000 1.081 78 T CA 1.157 63.295 62.100 0.064 0.000 1.125 78 T CB -0.011 68.872 68.868 0.025 0.000 0.848 78 T HN 0.586 nan 8.240 nan 0.000 0.503 79 G N 0.334 109.181 108.800 0.079 0.000 3.411 79 G HA2 0.318 4.278 3.960 0.000 0.000 0.186 79 G HA3 0.318 4.278 3.960 0.000 0.000 0.186 79 G C -0.539 174.483 174.900 0.203 0.000 1.766 79 G CA -0.596 44.550 45.100 0.077 0.000 0.971 79 G HN 0.481 nan 8.290 nan 0.000 0.590 80 H N 2.528 121.607 119.070 0.015 0.000 2.998 80 H HA 0.129 4.685 4.556 0.000 0.000 0.241 80 H C 1.534 176.863 175.328 0.002 0.000 1.852 80 H CA -0.545 55.508 56.048 0.008 0.000 1.419 80 H CB -0.867 28.896 29.762 0.002 0.000 1.793 80 H HN 0.494 nan 8.280 nan 0.000 0.553 81 I N -1.814 118.819 120.570 0.105 0.000 4.465 81 I HA -0.389 3.781 4.170 0.000 0.000 0.286 81 I C 1.109 177.204 176.117 -0.037 0.000 1.298 81 I CA 1.333 62.666 61.300 0.054 0.000 1.794 81 I CB -1.898 36.118 38.000 0.027 0.000 2.159 81 I HN 0.644 nan 8.210 nan 0.000 0.440 82 G N 0.194 109.000 108.800 0.009 0.000 2.480 82 G HA2 -0.221 3.739 3.960 0.000 0.000 0.246 82 G HA3 -0.221 3.739 3.960 0.000 0.000 0.246 82 G C 2.199 177.044 174.900 -0.092 0.000 1.073 82 G CA 2.119 47.200 45.100 -0.031 0.000 0.643 82 G HN 2.304 nan 8.290 nan 0.000 0.525 83 G N 0.371 109.081 108.800 -0.150 0.000 5.206 83 G HA2 -0.161 3.799 3.960 0.000 0.000 0.328 83 G HA3 -0.161 3.799 3.960 0.000 0.000 0.328 83 G C 0.809 175.650 174.900 -0.097 0.000 1.382 83 G CA 2.372 47.416 45.100 -0.093 0.000 0.994 83 G HN 2.329 nan 8.290 nan 0.000 0.800 84 I N 1.144 121.687 120.570 -0.045 0.000 2.588 84 I HA 0.673 4.843 4.170 0.000 0.000 0.283 84 I C 0.229 176.364 176.117 0.030 0.000 1.119 84 I CA -0.348 60.948 61.300 -0.006 0.000 1.419 84 I CB 0.817 38.824 38.000 0.013 0.000 1.394 84 I HN 0.497 nan 8.210 nan 0.000 0.562 85 K N 4.728 125.180 120.400 0.087 0.000 2.295 85 K HA 0.602 4.922 4.320 0.000 0.000 0.239 85 K C -0.901 175.843 176.600 0.241 0.000 0.991 85 K CA -0.936 55.500 56.287 0.248 0.000 0.845 85 K CB 1.593 34.210 32.500 0.195 0.000 1.197 85 K HN 0.650 nan 8.250 nan 0.000 0.441 86 Q N -0.087 119.896 119.800 0.306 0.000 2.323 86 Q HA 0.524 4.864 4.340 0.000 0.000 0.271 86 Q C -0.899 175.176 176.000 0.125 0.000 1.048 86 Q CA -0.529 55.366 55.803 0.154 0.000 0.792 86 Q CB 2.114 30.926 28.738 0.124 0.000 1.280 86 Q HN 0.805 nan 8.270 nan 0.000 0.441 87 A N 1.752 124.604 122.820 0.053 0.000 2.665 87 A HA 0.124 4.444 4.320 0.000 0.000 0.268 87 A C 0.242 177.714 177.584 -0.188 0.000 1.044 87 A CA -0.183 51.864 52.037 0.017 0.000 0.993 87 A CB 0.869 19.880 19.000 0.018 0.000 1.229 87 A HN 0.522 nan 8.150 nan 0.000 0.576 88 T N 1.157 115.630 114.554 -0.135 0.000 2.888 88 T HA 0.448 4.798 4.350 0.000 0.000 0.301 88 T C -0.133 174.577 174.700 0.016 0.000 1.001 88 T CA 0.382 62.355 62.100 -0.212 0.000 1.147 88 T CB -0.480 68.334 68.868 -0.089 0.000 0.931 88 T HN 0.135 nan 8.240 nan 0.000 0.541 89 F N 2.403 122.409 119.950 0.094 0.000 2.348 89 F HA 0.378 4.905 4.527 -0.000 0.000 0.308 89 F C 1.909 177.796 175.800 0.145 0.000 1.175 89 F CA -1.279 56.782 58.000 0.102 0.000 1.080 89 F CB 0.200 39.233 39.000 0.055 0.000 1.341 89 F HN 0.685 nan 8.300 nan 0.000 0.518 90 E N 0.256 120.680 120.200 0.373 0.000 2.072 90 E HA -0.205 4.145 4.350 0.000 0.000 0.191 90 E C 1.691 178.416 176.600 0.208 0.000 0.985 90 E CA 1.553 58.154 56.400 0.335 0.000 0.801 90 E CB -0.253 29.630 29.700 0.305 0.000 0.750 90 E HN 0.757 nan 8.360 nan 0.000 0.452 91 E N 0.485 120.788 120.200 0.171 0.000 2.347 91 E HA -0.169 4.181 4.350 0.000 0.000 0.196 91 E C 1.922 178.586 176.600 0.107 0.000 1.008 91 E CA 0.762 57.234 56.400 0.120 0.000 0.852 91 E CB -0.043 29.715 29.700 0.097 0.000 0.783 91 E HN 0.124 nan 8.360 nan 0.000 0.505 92 M N 0.762 120.438 119.600 0.128 0.000 2.447 92 M HA 0.199 4.679 4.480 0.000 0.000 0.266 92 M C 1.925 178.260 176.300 0.059 0.000 1.120 92 M CA 0.646 55.993 55.300 0.080 0.000 1.166 92 M CB 0.068 32.701 32.600 0.055 0.000 1.349 92 M HN 0.226 nan 8.290 nan 0.000 0.463 93 I N 0.007 120.629 120.570 0.087 0.000 2.202 93 I HA -0.212 3.958 4.170 0.000 0.000 0.242 93 I C 1.987 178.125 176.117 0.034 0.000 1.091 93 I CA 1.457 62.794 61.300 0.063 0.000 1.368 93 I CB -0.207 37.854 38.000 0.101 0.000 1.058 93 I HN 0.314 nan 8.210 nan 0.000 0.410 94 A N 0.771 123.619 122.820 0.045 0.000 2.131 94 A HA -0.218 4.102 4.320 0.000 0.000 0.220 94 A C 1.994 179.592 177.584 0.022 0.000 1.158 94 A CA 1.010 53.062 52.037 0.026 0.000 0.665 94 A CB -0.616 18.410 19.000 0.044 0.000 0.795 94 A HN 0.401 nan 8.150 nan 0.000 0.460 95 R N -0.591 119.925 120.500 0.026 0.000 2.332 95 R HA -0.112 4.228 4.340 0.000 0.000 0.239 95 R C 0.831 177.136 176.300 0.009 0.000 1.160 95 R CA 1.044 57.155 56.100 0.019 0.000 1.020 95 R CB -0.747 29.565 30.300 0.019 0.000 0.859 95 R HN 0.654 nan 8.270 nan 0.000 0.478 96 R N 0.780 121.281 120.500 0.001 0.000 2.574 96 R HA 0.266 4.606 4.340 0.000 0.000 0.288 96 R C -2.678 173.614 176.300 -0.014 0.000 1.004 96 R CA -1.935 54.159 56.100 -0.010 0.000 0.895 96 R CB 2.161 32.448 30.300 -0.021 0.000 1.191 96 R HN -0.193 nan 8.270 nan 0.000 0.444 97 P HA 0.052 nan 4.420 nan 0.000 0.266 97 P C -0.812 176.468 177.300 -0.033 0.000 1.215 97 P CA 0.387 63.478 63.100 -0.015 0.000 0.763 97 P CB 1.471 33.169 31.700 -0.002 0.000 0.806 98 E N 3.507 123.684 120.200 -0.038 0.000 3.635 98 E HA 0.186 4.536 4.350 0.000 0.000 0.183 98 E C 1.062 177.639 176.600 -0.039 0.000 1.263 98 E CA -0.183 56.187 56.400 -0.051 0.000 1.427 98 E CB 0.716 30.378 29.700 -0.063 0.000 1.724 98 E HN 0.248 nan 8.360 nan 0.000 0.520 99 R N -0.894 119.597 120.500 -0.015 0.000 2.284 99 R HA 0.144 4.484 4.340 0.000 0.000 0.204 99 R C 0.262 176.594 176.300 0.054 0.000 0.736 99 R CA 0.444 56.564 56.100 0.032 0.000 1.059 99 R CB 1.362 31.689 30.300 0.045 0.000 1.581 99 R HN 0.226 nan 8.270 nan 0.000 0.450 100 V N 0.155 120.058 119.914 -0.017 0.000 3.363 100 V HA 0.190 4.310 4.120 0.000 0.000 0.270 100 V C 0.051 175.971 176.094 -0.290 0.000 1.667 100 V CA 0.243 62.471 62.300 -0.121 0.000 1.034 100 V CB 1.276 33.016 31.823 -0.138 0.000 0.857 100 V HN 0.167 nan 8.190 nan 0.000 0.410 101 I N 0.656 121.062 120.570 -0.273 0.000 4.240 101 I HA 0.348 4.518 4.170 0.000 0.000 0.331 101 I C 1.537 177.608 176.117 -0.077 0.000 1.381 101 I CA 0.838 61.992 61.300 -0.244 0.000 1.136 101 I CB 0.572 38.377 38.000 -0.325 0.000 1.137 101 I HN 0.434 nan 8.210 nan 0.000 0.411 102 E N -0.242 119.931 120.200 -0.045 0.000 2.441 102 E HA 0.072 4.422 4.350 0.000 0.000 0.207 102 E C 1.684 178.296 176.600 0.020 0.000 0.803 102 E CA 0.449 56.848 56.400 -0.003 0.000 1.240 102 E CB -0.738 28.961 29.700 -0.002 0.000 1.233 102 E HN 0.258 nan 8.360 nan 0.000 0.590 103 I N 1.923 122.505 120.570 0.020 0.000 2.500 103 I HA 0.184 4.354 4.170 0.000 0.000 0.252 103 I C 1.867 178.005 176.117 0.035 0.000 1.142 103 I CA 1.510 62.833 61.300 0.038 0.000 1.451 103 I CB -0.246 37.784 38.000 0.050 0.000 1.093 103 I HN 0.292 nan 8.210 nan 0.000 0.430 104 A N -0.849 121.988 122.820 0.029 0.000 3.351 104 A HA -0.364 3.956 4.320 0.000 0.000 0.237 104 A C 2.118 179.718 177.584 0.026 0.000 0.458 104 A CA 2.241 54.296 52.037 0.030 0.000 1.108 104 A CB -2.556 16.461 19.000 0.029 0.000 1.347 104 A HN 0.346 nan 8.150 nan 0.000 0.665 105 V N 0.022 119.948 119.914 0.020 0.000 2.469 105 V HA -0.301 3.819 4.120 0.000 0.000 0.251 105 V C 2.374 178.474 176.094 0.009 0.000 1.064 105 V CA 2.915 65.217 62.300 0.003 0.000 1.066 105 V CB -0.673 31.139 31.823 -0.019 0.000 0.667 105 V HN 0.738 nan 8.190 nan 0.000 0.461 106 K N 1.483 121.903 120.400 0.033 0.000 2.113 106 K HA -0.168 4.152 4.320 0.000 0.000 0.208 106 K C 1.910 178.537 176.600 0.044 0.000 1.047 106 K CA 1.818 58.134 56.287 0.048 0.000 0.928 106 K CB -0.978 31.557 32.500 0.058 0.000 0.716 106 K HN 0.481 nan 8.250 nan 0.000 0.446 107 G N -1.199 107.628 108.800 0.044 0.000 2.712 107 G HA2 -0.036 3.924 3.960 0.000 0.000 0.212 107 G HA3 -0.036 3.924 3.960 0.000 0.000 0.212 107 G C 1.169 176.088 174.900 0.032 0.000 1.142 107 G CA 0.359 45.488 45.100 0.048 0.000 0.789 107 G HN 0.226 nan 8.290 nan 0.000 0.535 108 M N -0.663 118.949 119.600 0.020 0.000 2.198 108 M HA 0.373 4.853 4.480 0.000 0.000 0.326 108 M C 0.296 176.597 176.300 0.001 0.000 0.924 108 M CA 0.429 55.736 55.300 0.012 0.000 1.118 108 M CB 0.849 33.454 32.600 0.009 0.000 1.947 108 M HN 0.009 nan 8.290 nan 0.000 0.662 109 L N 2.241 123.458 121.223 -0.009 0.000 2.892 109 L HA 0.245 4.585 4.340 0.000 0.000 0.251 109 L C -1.546 175.317 176.870 -0.011 0.000 1.339 109 L CA -0.907 53.919 54.840 -0.024 0.000 0.900 109 L CB 0.317 42.339 42.059 -0.061 0.000 1.246 109 L HN -0.081 nan 8.230 nan 0.000 0.524 110 P HA -0.051 nan 4.420 nan 0.000 0.219 110 P C 1.188 178.505 177.300 0.029 0.000 1.154 110 P CA 0.919 64.033 63.100 0.023 0.000 0.826 110 P CB 0.468 32.185 31.700 0.027 0.000 0.795 111 K N -0.909 119.504 120.400 0.023 0.000 2.211 111 K HA 0.064 4.384 4.320 0.000 0.000 0.203 111 K C 1.605 178.225 176.600 0.034 0.000 1.050 111 K CA 1.324 57.627 56.287 0.027 0.000 0.945 111 K CB -0.343 32.169 32.500 0.020 0.000 0.732 111 K HN 0.258 nan 8.250 nan 0.000 0.451 112 G N 0.011 108.824 108.800 0.021 0.000 2.352 112 G HA2 -0.152 3.808 3.960 0.000 0.000 0.204 112 G HA3 -0.152 3.808 3.960 0.000 0.000 0.204 112 G C -2.319 172.571 174.900 -0.016 0.000 1.004 112 G CA -0.568 44.546 45.100 0.024 0.000 0.648 112 G HN 0.172 nan 8.290 nan 0.000 0.491 113 P HA 0.411 nan 4.420 nan 0.000 0.268 113 P C 1.088 178.346 177.300 -0.069 0.000 1.208 113 P CA 0.766 63.845 63.100 -0.036 0.000 0.777 113 P CB 0.745 32.428 31.700 -0.029 0.000 0.875 114 L N 2.227 123.401 121.223 -0.083 0.000 4.775 114 L HA -0.296 4.044 4.340 0.000 0.000 0.388 114 L C 1.599 178.394 176.870 -0.124 0.000 1.571 114 L CA 2.880 57.662 54.840 -0.098 0.000 2.261 114 L CB -2.097 39.897 42.059 -0.109 0.000 1.390 114 L HN 0.589 nan 8.230 nan 0.000 0.654 115 G N -0.528 108.170 108.800 -0.170 0.000 2.848 115 G HA2 -0.100 3.860 3.960 0.000 0.000 0.208 115 G HA3 -0.100 3.860 3.960 0.000 0.000 0.208 115 G C 1.171 175.791 174.900 -0.467 0.000 1.152 115 G CA 0.475 45.376 45.100 -0.333 0.000 0.789 115 G HN 0.784 nan 8.290 nan 0.000 0.531 116 R N -0.772 119.621 120.500 -0.177 0.000 2.339 116 R HA 0.448 4.788 4.340 0.000 0.000 0.199 116 R C 1.427 177.868 176.300 0.235 0.000 1.018 116 R CA 1.115 57.242 56.100 0.044 0.000 1.036 116 R CB -0.002 30.346 30.300 0.081 0.000 0.899 116 R HN 0.164 nan 8.270 nan 0.000 0.473 117 A N 0.148 123.020 122.820 0.086 0.000 1.857 117 A HA 0.191 4.511 4.320 0.000 0.000 0.198 117 A C 0.899 178.595 177.584 0.187 0.000 1.775 117 A CA -0.364 51.803 52.037 0.217 0.000 1.281 117 A CB 0.288 19.353 19.000 0.108 0.000 1.355 117 A HN 0.256 nan 8.150 nan 0.000 0.417 118 M N 1.160 120.757 119.600 -0.006 0.000 3.663 118 M HA 0.415 4.895 4.480 0.000 0.000 0.198 118 M C -0.041 176.243 176.300 -0.026 0.000 1.365 118 M CA -0.423 54.872 55.300 -0.007 0.000 1.595 118 M CB -1.294 31.281 32.600 -0.042 0.000 1.120 118 M HN 0.356 nan 8.290 nan 0.000 0.522 119 F N -0.810 119.142 119.950 0.003 0.000 2.128 119 F HA 0.019 4.546 4.527 0.000 0.000 0.295 119 F C 2.292 178.097 175.800 0.008 0.000 1.100 119 F CA 1.425 59.429 58.000 0.005 0.000 1.260 119 F CB -0.143 38.857 39.000 -0.000 0.000 1.009 119 F HN 0.281 nan 8.300 nan 0.000 0.476 120 R N 0.189 120.805 120.500 0.193 0.000 2.334 120 R HA 0.000 4.340 4.340 0.000 0.000 0.216 120 R C 1.780 178.117 176.300 0.063 0.000 0.905 120 R CA 0.023 56.188 56.100 0.109 0.000 1.064 120 R CB 0.083 30.427 30.300 0.073 0.000 1.046 120 R HN -0.057 nan 8.270 nan 0.000 0.508 121 K N 1.438 121.860 120.400 0.037 0.000 2.160 121 K HA -0.157 4.163 4.320 0.000 0.000 0.206 121 K C 1.700 178.278 176.600 -0.035 0.000 1.047 121 K CA 1.332 57.593 56.287 -0.044 0.000 0.930 121 K CB -0.405 32.082 32.500 -0.021 0.000 0.720 121 K HN 0.393 nan 8.250 nan 0.000 0.450 122 L N -2.261 119.043 121.223 0.134 0.000 2.675 122 L HA 0.078 4.418 4.340 0.000 0.000 0.238 122 L C 0.332 177.373 176.870 0.285 0.000 1.155 122 L CA 0.349 55.364 54.840 0.292 0.000 0.881 122 L CB -0.087 42.103 42.059 0.219 0.000 1.008 122 L HN -0.011 nan 8.230 nan 0.000 0.443 123 K N -0.725 119.790 120.400 0.191 0.000 4.378 123 K HA -0.294 4.026 4.320 0.000 0.000 0.416 123 K C 1.271 178.008 176.600 0.228 0.000 0.469 123 K CA 2.521 58.956 56.287 0.246 0.000 1.807 123 K CB -2.149 30.555 32.500 0.340 0.000 0.965 123 K HN 0.979 nan 8.250 nan 0.000 0.530 124 V N -3.421 116.601 119.914 0.181 0.000 2.471 124 V HA -0.356 3.764 4.120 0.000 0.000 0.132 124 V C 0.742 176.870 176.094 0.058 0.000 0.451 124 V CA 1.987 64.344 62.300 0.095 0.000 1.274 124 V CB -2.707 29.137 31.823 0.036 0.000 1.494 124 V HN 0.282 nan 8.190 nan 0.000 1.012 125 Y N 0.630 120.962 120.300 0.054 0.000 2.385 125 Y HA 0.646 5.196 4.550 0.000 0.000 0.346 125 Y C 0.865 176.795 175.900 0.051 0.000 1.270 125 Y CA 0.586 58.713 58.100 0.045 0.000 1.472 125 Y CB 0.723 39.209 38.460 0.044 0.000 1.354 125 Y HN 0.790 nan 8.280 nan 0.000 0.611 126 A N 0.022 122.980 122.820 0.231 0.000 2.488 126 A HA 0.656 4.976 4.320 0.000 0.000 0.298 126 A C 0.319 177.969 177.584 0.110 0.000 1.044 126 A CA 0.083 52.204 52.037 0.141 0.000 0.693 126 A CB 1.167 20.226 19.000 0.099 0.000 1.272 126 A HN 1.096 nan 8.150 nan 0.000 0.402 127 G N 1.105 109.945 108.800 0.067 0.000 4.362 127 G HA2 0.212 4.172 3.960 0.000 0.000 0.220 127 G HA3 0.212 4.172 3.960 0.000 0.000 0.220 127 G C 0.275 175.164 174.900 -0.018 0.000 0.795 127 G CA 0.578 45.708 45.100 0.050 0.000 0.920 127 G HN 1.271 nan 8.290 nan 0.000 0.715 128 N N 0.078 118.724 118.700 -0.090 0.000 1.673 128 N HA -0.204 4.536 4.740 0.000 0.000 0.120 128 N C 0.999 176.188 175.510 -0.535 0.000 0.843 128 N CA 1.562 54.508 53.050 -0.173 0.000 0.859 128 N CB -1.071 37.401 38.487 -0.027 0.000 0.883 128 N HN 0.369 nan 8.380 nan 0.000 0.676 129 E N -0.463 119.550 120.200 -0.312 0.000 2.472 129 E HA -0.183 4.167 4.350 0.000 0.000 0.200 129 E C 1.355 177.913 176.600 -0.070 0.000 1.046 129 E CA 0.684 56.965 56.400 -0.198 0.000 0.871 129 E CB -0.194 29.534 29.700 0.046 0.000 0.806 129 E HN 0.451 nan 8.360 nan 0.000 0.533 130 H N 1.247 120.221 119.070 -0.160 0.000 2.357 130 H HA 0.031 4.587 4.556 0.000 0.000 0.301 130 H C 0.117 175.367 175.328 -0.130 0.000 1.082 130 H CA 1.184 57.167 56.048 -0.107 0.000 1.342 130 H CB 0.401 30.118 29.762 -0.074 0.000 1.389 130 H HN -0.088 nan 8.280 nan 0.000 0.511 131 N N 0.715 119.232 118.700 -0.305 0.000 2.725 131 N HA 0.028 4.768 4.740 0.000 0.000 0.248 131 N C -1.593 173.744 175.510 -0.287 0.000 1.402 131 N CA -0.365 52.491 53.050 -0.325 0.000 0.766 131 N CB 0.283 38.587 38.487 -0.305 0.000 1.223 131 N HN 0.332 nan 8.380 nan 0.000 0.515 132 H N 1.126 120.140 119.070 -0.093 0.000 3.356 132 H HA 0.134 4.690 4.556 0.000 0.000 0.260 132 H C 0.943 176.181 175.328 -0.151 0.000 1.570 132 H CA -0.041 55.952 56.048 -0.091 0.000 1.547 132 H CB 0.004 29.730 29.762 -0.061 0.000 1.774 132 H HN 0.440 nan 8.280 nan 0.000 0.542 133 A N 2.189 124.926 122.820 -0.138 0.000 2.261 133 A HA 0.342 4.662 4.320 0.000 0.000 0.208 133 A C 1.421 178.894 177.584 -0.185 0.000 1.223 133 A CA 0.467 52.282 52.037 -0.370 0.000 0.833 133 A CB -0.066 18.314 19.000 -1.033 0.000 0.830 133 A HN 0.593 nan 8.150 nan 0.000 0.483 134 A N -1.061 121.754 122.820 -0.008 0.000 2.452 134 A HA 0.592 4.912 4.320 0.000 0.000 0.285 134 A C 0.323 177.937 177.584 0.051 0.000 1.209 134 A CA -0.562 51.539 52.037 0.106 0.000 0.940 134 A CB -0.045 19.049 19.000 0.157 0.000 1.440 134 A HN 0.411 nan 8.150 nan 0.000 0.480 135 Q N -0.726 119.136 119.800 0.103 0.000 2.394 135 Q HA -0.099 4.241 4.340 0.000 0.000 0.347 135 Q C 0.465 176.402 176.000 -0.105 0.000 1.144 135 Q CA 0.602 56.394 55.803 -0.019 0.000 1.050 135 Q CB 0.411 29.073 28.738 -0.126 0.000 1.188 135 Q HN 0.659 nan 8.270 nan 0.000 0.406 136 Q N 2.321 122.049 119.800 -0.120 0.000 2.226 136 Q HA 0.148 4.488 4.340 0.000 0.000 0.199 136 Q C -1.357 174.556 176.000 -0.145 0.000 0.945 136 Q CA 0.416 56.148 55.803 -0.119 0.000 0.861 136 Q CB -0.843 27.840 28.738 -0.093 0.000 0.953 136 Q HN 0.609 nan 8.270 nan 0.000 0.490 137 P HA -0.023 nan 4.420 nan 0.000 0.266 137 P C -0.814 176.355 177.300 -0.218 0.000 1.193 137 P CA 0.336 63.313 63.100 -0.205 0.000 0.770 137 P CB 0.298 31.832 31.700 -0.278 0.000 0.836 138 Q N 0.822 120.533 119.800 -0.149 0.000 2.244 138 Q HA 0.169 4.509 4.340 0.000 0.000 0.278 138 Q C 0.552 176.491 176.000 -0.101 0.000 1.093 138 Q CA -0.368 55.367 55.803 -0.114 0.000 0.916 138 Q CB 0.025 28.720 28.738 -0.072 0.000 1.159 138 Q HN 0.341 nan 8.270 nan 0.000 0.384 139 V N 1.146 120.982 119.914 -0.131 0.000 3.843 139 V HA 0.215 4.335 4.120 0.000 0.000 0.289 139 V C 0.164 176.177 176.094 -0.135 0.000 1.065 139 V CA -0.414 61.817 62.300 -0.114 0.000 1.079 139 V CB 0.151 31.873 31.823 -0.168 0.000 1.192 139 V HN 0.583 nan 8.190 nan 0.000 0.464 140 L N 0.000 121.088 121.223 -0.225 0.000 2.949 140 L HA 0.000 4.340 4.340 0.000 0.000 0.249 140 L CA 0.000 54.602 54.840 -0.396 0.000 0.813 140 L CB 0.000 41.486 42.059 -0.954 0.000 0.961 140 L HN 0.000 nan 8.230 nan 0.000 0.502