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 1ogd_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKKHGILNSH LAKILADLGH TDKIVIADAG LPVPDGVLKI DLSLKPGLPA DATA SEQUENCE FQDTAAVLAE EMAVEKVIAA AEIKASNQEN AKFLENLFSE QEIEYLSHEE DATA SEQUENCE FKLLTKDAKA VIRTGEFTPY ANCILQAGVL F 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 0.000 176.265 176.300 -0.059 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.043 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 2 K N 1.511 121.876 120.400 -0.059 0.000 2.368 2 K HA 0.209 4.529 4.320 -0.000 0.000 0.282 2 K C 0.340 176.866 176.600 -0.122 0.000 1.035 2 K CA 0.189 56.431 56.287 -0.075 0.000 0.973 2 K CB 0.908 33.380 32.500 -0.046 0.000 0.957 2 K HN 0.524 nan 8.250 nan 0.000 0.474 3 K N 2.077 122.340 120.400 -0.230 0.000 2.067 3 K HA -0.006 4.314 4.320 -0.000 0.000 0.203 3 K C 0.392 176.736 176.600 -0.427 0.000 1.048 3 K CA 0.858 56.898 56.287 -0.412 0.000 0.954 3 K CB 0.074 32.139 32.500 -0.725 0.000 0.737 3 K HN 0.602 nan 8.250 nan 0.000 0.444 4 H N -1.032 118.040 119.070 0.002 0.000 2.710 4 H HA 0.482 5.038 4.556 -0.000 0.000 0.361 4 H C 0.579 175.910 175.328 0.005 0.000 1.175 4 H CA -0.058 55.992 56.048 0.004 0.000 1.206 4 H CB 1.495 31.260 29.762 0.006 0.000 1.750 4 H HN 0.373 nan 8.280 nan 0.000 0.553 5 G N 0.161 109.050 108.800 0.148 0.000 2.685 5 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.387 5 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.387 5 G C -0.402 174.529 174.900 0.052 0.000 1.324 5 G CA -0.452 44.697 45.100 0.082 0.000 0.878 5 G HN 0.705 nan 8.290 nan 0.000 0.527 6 I N 0.153 120.747 120.570 0.040 0.000 2.752 6 I HA 0.173 4.343 4.170 -0.000 0.000 0.287 6 I C 1.889 178.015 176.117 0.016 0.000 1.188 6 I CA -0.206 61.111 61.300 0.029 0.000 1.427 6 I CB 0.748 38.767 38.000 0.031 0.000 1.365 6 I HN 0.745 nan 8.210 nan 0.000 0.585 7 L N 7.298 128.527 121.223 0.009 0.000 2.131 7 L HA 0.013 4.353 4.340 -0.000 0.000 0.206 7 L C 1.175 178.032 176.870 -0.022 0.000 1.087 7 L CA 1.211 56.047 54.840 -0.005 0.000 0.767 7 L CB -0.605 41.452 42.059 -0.003 0.000 0.917 7 L HN 0.654 nan 8.230 nan 0.000 0.441 8 N N -0.234 118.457 118.700 -0.015 0.000 2.452 8 N HA -0.083 4.657 4.740 -0.000 0.000 0.266 8 N C 1.244 176.713 175.510 -0.068 0.000 1.209 8 N CA 0.718 53.745 53.050 -0.038 0.000 0.929 8 N CB 1.154 39.646 38.487 0.008 0.000 1.063 8 N HN 0.447 nan 8.380 nan 0.000 0.472 9 S N 4.154 119.756 115.700 -0.163 0.000 2.368 9 S HA -0.173 4.297 4.470 -0.000 0.000 0.225 9 S C 1.469 175.996 174.600 -0.120 0.000 1.030 9 S CA 0.862 58.960 58.200 -0.171 0.000 0.999 9 S CB -0.450 62.606 63.200 -0.240 0.000 0.844 9 S HN 0.681 nan 8.310 nan 0.000 0.459 10 H N 2.072 121.152 119.070 0.016 0.000 2.321 10 H HA 0.101 4.657 4.556 -0.000 0.000 0.300 10 H C 2.296 177.635 175.328 0.019 0.000 1.087 10 H CA 1.516 57.574 56.048 0.017 0.000 1.319 10 H CB -0.732 29.041 29.762 0.018 0.000 1.379 10 H HN 0.362 nan 8.280 nan 0.000 0.501 11 L N 0.267 121.571 121.223 0.134 0.000 2.046 11 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 11 L C 2.908 179.812 176.870 0.058 0.000 1.077 11 L CA 0.884 55.775 54.840 0.086 0.000 0.747 11 L CB -0.596 41.505 42.059 0.070 0.000 0.896 11 L HN 0.219 nan 8.230 nan 0.000 0.432 12 A N 0.386 123.229 122.820 0.039 0.000 1.940 12 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 12 A C 2.309 179.914 177.584 0.036 0.000 1.176 12 A CA 1.825 53.880 52.037 0.031 0.000 0.631 12 A CB -0.365 18.643 19.000 0.014 0.000 0.814 12 A HN 0.359 nan 8.150 nan 0.000 0.446 13 K N -0.575 119.851 120.400 0.043 0.000 2.097 13 K HA -0.052 4.268 4.320 -0.000 0.000 0.205 13 K C 1.732 178.359 176.600 0.045 0.000 1.050 13 K CA 1.217 57.531 56.287 0.045 0.000 0.938 13 K CB -0.237 32.297 32.500 0.058 0.000 0.718 13 K HN 0.402 nan 8.250 nan 0.000 0.442 14 I N 1.355 121.956 120.570 0.051 0.000 2.233 14 I HA -0.207 3.963 4.170 -0.000 0.000 0.243 14 I C 2.239 178.379 176.117 0.037 0.000 1.093 14 I CA 1.370 62.695 61.300 0.042 0.000 1.380 14 I CB -0.996 37.031 38.000 0.046 0.000 1.067 14 I HN 0.160 nan 8.210 nan 0.000 0.413 15 L N 0.794 122.041 121.223 0.040 0.000 2.083 15 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 15 L C 2.823 179.716 176.870 0.038 0.000 1.083 15 L CA 1.320 56.183 54.840 0.039 0.000 0.752 15 L CB -0.806 41.278 42.059 0.041 0.000 0.899 15 L HN 0.186 nan 8.230 nan 0.000 0.433 16 A N -0.277 122.566 122.820 0.037 0.000 1.940 16 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 16 A C 1.825 179.431 177.584 0.036 0.000 1.176 16 A CA 2.051 54.109 52.037 0.036 0.000 0.631 16 A CB -0.403 18.616 19.000 0.033 0.000 0.814 16 A HN 0.375 nan 8.150 nan 0.000 0.446 17 D N -0.626 119.794 120.400 0.033 0.000 2.349 17 D HA 0.152 4.792 4.640 -0.000 0.000 0.215 17 D C 0.331 176.649 176.300 0.030 0.000 1.016 17 D CA 0.005 54.023 54.000 0.030 0.000 0.870 17 D CB -0.080 40.735 40.800 0.025 0.000 0.917 17 D HN 0.378 nan 8.370 nan 0.000 0.524 18 L N 0.925 122.167 121.223 0.031 0.000 2.499 18 L HA 0.219 4.559 4.340 -0.000 0.000 0.273 18 L C 1.190 178.082 176.870 0.038 0.000 1.195 18 L CA 0.037 54.895 54.840 0.030 0.000 0.882 18 L CB 0.695 42.772 42.059 0.029 0.000 1.133 18 L HN -0.085 nan 8.230 nan 0.000 0.483 19 G N 0.941 109.763 108.800 0.037 0.000 2.600 19 G HA2 0.236 4.196 3.960 -0.000 0.000 0.303 19 G HA3 0.236 4.196 3.960 -0.000 0.000 0.303 19 G C -1.115 173.829 174.900 0.073 0.000 1.253 19 G CA -0.576 44.556 45.100 0.054 0.000 0.974 19 G HN 0.699 nan 8.290 nan 0.000 0.483 20 H N -0.181 118.860 119.070 -0.047 0.000 3.125 20 H HA 0.111 4.667 4.556 -0.000 0.000 0.310 20 H C 1.456 176.752 175.328 -0.054 0.000 0.980 20 H CA 1.770 57.776 56.048 -0.069 0.000 1.422 20 H CB 0.439 30.140 29.762 -0.100 0.000 1.432 20 H HN 1.003 nan 8.280 nan 0.000 0.577 21 T N 0.567 114.977 114.554 -0.240 0.000 5.983 21 T HA -0.210 4.140 4.350 -0.000 0.000 0.274 21 T C -0.009 174.615 174.700 -0.127 0.000 2.195 21 T CA 0.782 62.721 62.100 -0.268 0.000 3.709 21 T CB -1.612 67.054 68.868 -0.337 0.000 0.873 21 T HN 0.638 nan 8.240 nan 0.000 1.045 22 D N 2.372 122.732 120.400 -0.067 0.000 2.382 22 D HA 0.546 5.186 4.640 -0.000 0.000 0.240 22 D C 0.430 176.701 176.300 -0.049 0.000 1.146 22 D CA 0.278 54.251 54.000 -0.046 0.000 0.897 22 D CB 0.823 41.612 40.800 -0.018 0.000 1.197 22 D HN 0.642 nan 8.370 nan 0.000 0.432 23 K N 0.973 121.343 120.400 -0.051 0.000 2.316 23 K HA 0.651 4.971 4.320 -0.000 0.000 0.251 23 K C -0.327 176.251 176.600 -0.037 0.000 0.934 23 K CA -0.779 55.475 56.287 -0.055 0.000 0.802 23 K CB 2.089 34.540 32.500 -0.083 0.000 1.171 23 K HN 0.418 nan 8.250 nan 0.000 0.426 24 I N -1.874 118.682 120.570 -0.024 0.000 2.892 24 I HA 0.666 4.836 4.170 -0.000 0.000 0.306 24 I C -0.951 175.174 176.117 0.013 0.000 1.078 24 I CA -1.251 60.049 61.300 -0.001 0.000 1.032 24 I CB 2.013 40.025 38.000 0.019 0.000 1.229 24 I HN 0.177 nan 8.210 nan 0.000 0.435 25 V N 4.985 124.922 119.914 0.037 0.000 2.604 25 V HA 0.513 4.633 4.120 -0.000 0.000 0.305 25 V C -0.119 176.059 176.094 0.139 0.000 1.043 25 V CA -0.478 61.875 62.300 0.089 0.000 0.888 25 V CB 1.915 33.777 31.823 0.064 0.000 0.995 25 V HN 0.546 nan 8.190 nan 0.000 0.429 26 I N 3.694 124.394 120.570 0.218 0.000 2.378 26 I HA 0.772 4.942 4.170 -0.000 0.000 0.291 26 I C 0.250 176.570 176.117 0.338 0.000 0.992 26 I CA -0.300 61.146 61.300 0.243 0.000 1.154 26 I CB 1.686 39.822 38.000 0.226 0.000 1.315 26 I HN 0.733 nan 8.210 nan 0.000 0.448 27 A N 4.563 127.543 122.820 0.265 0.000 2.430 27 A HA 0.719 5.039 4.320 -0.000 0.000 0.300 27 A C -0.999 176.697 177.584 0.187 0.000 1.124 27 A CA -0.715 51.459 52.037 0.227 0.000 0.766 27 A CB 1.334 20.435 19.000 0.169 0.000 1.328 27 A HN 0.739 nan 8.150 nan 0.000 0.424 28 D N 0.067 120.524 120.400 0.095 0.000 2.478 28 D HA 0.486 5.126 4.640 -0.000 0.000 0.269 28 D C 1.034 177.344 176.300 0.015 0.000 1.232 28 D CA 0.128 54.154 54.000 0.043 0.000 1.059 28 D CB 0.568 41.325 40.800 -0.072 0.000 1.104 28 D HN 0.496 nan 8.370 nan 0.000 0.566 29 A N -0.845 121.958 122.820 -0.030 0.000 2.121 29 A HA 0.160 4.479 4.320 -0.000 0.000 0.218 29 A C 1.898 179.406 177.584 -0.127 0.000 1.154 29 A CA 1.370 53.373 52.037 -0.055 0.000 0.679 29 A CB -1.091 17.873 19.000 -0.059 0.000 0.795 29 A HN 0.651 nan 8.150 nan 0.000 0.458 30 G N -1.298 107.397 108.800 -0.175 0.000 2.921 30 G HA2 0.338 4.298 3.960 -0.000 0.000 0.213 30 G HA3 0.338 4.298 3.960 -0.000 0.000 0.213 30 G C 0.415 175.270 174.900 -0.074 0.000 1.143 30 G CA -0.151 44.855 45.100 -0.157 0.000 0.764 30 G HN 0.382 nan 8.290 nan 0.000 0.542 31 L N 3.189 124.396 121.223 -0.027 0.000 2.513 31 L HA 0.287 4.627 4.340 -0.000 0.000 0.272 31 L C -1.570 175.325 176.870 0.041 0.000 1.187 31 L CA -1.449 53.419 54.840 0.047 0.000 0.895 31 L CB 0.254 42.380 42.059 0.111 0.000 1.147 31 L HN -0.032 nan 8.230 nan 0.000 0.483 32 P HA 0.148 nan 4.420 nan 0.000 0.278 32 P C -1.250 176.066 177.300 0.028 0.000 1.238 32 P CA -0.348 62.768 63.100 0.026 0.000 0.794 32 P CB 1.326 33.040 31.700 0.023 0.000 0.955 33 V N 4.795 124.718 119.914 0.016 0.000 2.370 33 V HA 0.251 4.371 4.120 -0.000 0.000 0.279 33 V C -1.868 174.225 176.094 -0.001 0.000 1.029 33 V CA -1.603 60.703 62.300 0.010 0.000 0.870 33 V CB 0.692 32.521 31.823 0.010 0.000 0.984 33 V HN 0.585 nan 8.190 nan 0.000 0.451 34 P HA 0.101 nan 4.420 nan 0.000 0.268 34 P C -0.405 176.887 177.300 -0.014 0.000 1.208 34 P CA -0.233 62.857 63.100 -0.016 0.000 0.777 34 P CB 0.365 32.048 31.700 -0.029 0.000 0.875 35 D N 1.005 121.397 120.400 -0.013 0.000 2.424 35 D HA 0.235 4.875 4.640 -0.000 0.000 0.244 35 D C 1.495 177.786 176.300 -0.014 0.000 1.134 35 D CA 1.410 55.403 54.000 -0.012 0.000 0.881 35 D CB 0.643 41.437 40.800 -0.010 0.000 1.191 35 D HN 0.685 nan 8.370 nan 0.000 0.445 36 G N 1.126 109.918 108.800 -0.013 0.000 2.234 36 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.235 36 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.235 36 G C 0.290 175.182 174.900 -0.015 0.000 0.997 36 G CA -0.013 45.079 45.100 -0.013 0.000 0.623 36 G HN 0.507 nan 8.290 nan 0.000 0.514 37 V N 2.337 122.242 119.914 -0.016 0.000 2.432 37 V HA 0.615 4.735 4.120 -0.000 0.000 0.275 37 V C 0.836 176.923 176.094 -0.012 0.000 1.043 37 V CA -0.540 61.750 62.300 -0.016 0.000 0.925 37 V CB 1.505 33.316 31.823 -0.020 0.000 0.985 37 V HN 0.551 nan 8.190 nan 0.000 0.466 38 L N 5.604 126.820 121.223 -0.011 0.000 2.499 38 L HA 0.231 4.571 4.340 -0.000 0.000 0.273 38 L C 0.231 177.094 176.870 -0.011 0.000 1.195 38 L CA 0.760 55.592 54.840 -0.014 0.000 0.882 38 L CB 0.166 42.218 42.059 -0.012 0.000 1.133 38 L HN 0.706 nan 8.230 nan 0.000 0.483 39 K N 6.462 126.850 120.400 -0.019 0.000 2.274 39 K HA 0.474 4.794 4.320 -0.000 0.000 0.262 39 K C -1.336 175.245 176.600 -0.033 0.000 0.961 39 K CA -0.539 55.741 56.287 -0.013 0.000 0.833 39 K CB 0.775 33.270 32.500 -0.007 0.000 1.102 39 K HN 0.713 nan 8.250 nan 0.000 0.436 40 I N 3.782 124.343 120.570 -0.015 0.000 2.390 40 I HA 0.115 4.285 4.170 -0.000 0.000 0.283 40 I C -0.522 175.603 176.117 0.013 0.000 1.016 40 I CA -0.760 60.523 61.300 -0.028 0.000 1.151 40 I CB 1.389 39.396 38.000 0.011 0.000 1.293 40 I HN 0.536 nan 8.210 nan 0.000 0.458 41 D N 7.113 127.515 120.400 0.004 0.000 2.313 41 D HA 0.280 4.920 4.640 -0.000 0.000 0.239 41 D C 0.478 176.809 176.300 0.051 0.000 1.142 41 D CA -0.076 53.943 54.000 0.032 0.000 0.847 41 D CB 1.534 42.348 40.800 0.024 0.000 1.082 41 D HN 0.470 nan 8.370 nan 0.000 0.480 42 L N 2.332 123.594 121.223 0.065 0.000 2.640 42 L HA 0.072 4.412 4.340 -0.000 0.000 0.230 42 L C 1.171 178.078 176.870 0.061 0.000 1.123 42 L CA -0.187 54.694 54.840 0.068 0.000 0.900 42 L CB 0.004 42.105 42.059 0.070 0.000 1.146 42 L HN 0.292 nan 8.230 nan 0.000 0.484 43 S N -0.119 115.621 115.700 0.066 0.000 2.563 43 S HA 0.083 4.553 4.470 -0.000 0.000 0.284 43 S C 0.695 175.324 174.600 0.048 0.000 1.331 43 S CA -0.204 58.036 58.200 0.067 0.000 1.047 43 S CB 1.510 64.765 63.200 0.092 0.000 0.859 43 S HN 0.258 nan 8.310 nan 0.000 0.514 44 L N 1.340 122.583 121.223 0.033 0.000 2.586 44 L HA 0.417 4.757 4.340 -0.000 0.000 0.204 44 L C 0.442 177.312 176.870 0.000 0.000 1.053 44 L CA 0.256 55.106 54.840 0.017 0.000 0.856 44 L CB 0.118 42.182 42.059 0.009 0.000 1.192 44 L HN 1.008 nan 8.230 nan 0.000 0.484 45 K N -1.027 119.361 120.400 -0.020 0.000 2.615 45 K HA 0.430 4.750 4.320 -0.000 0.000 0.291 45 K C -2.891 173.628 176.600 -0.136 0.000 1.017 45 K CA -1.771 54.472 56.287 -0.072 0.000 0.882 45 K CB 0.819 33.271 32.500 -0.079 0.000 1.522 45 K HN -0.343 nan 8.250 nan 0.000 0.412 46 P HA -0.014 nan 4.420 nan 0.000 0.260 46 P C 0.547 177.687 177.300 -0.266 0.000 1.172 46 P CA 1.964 64.707 63.100 -0.596 0.000 0.760 46 P CB 0.360 31.391 31.700 -1.116 0.000 0.773 47 G N 2.574 111.310 108.800 -0.106 0.000 2.199 47 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.254 47 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.254 47 G C -0.187 174.707 174.900 -0.010 0.000 0.982 47 G CA -0.166 44.916 45.100 -0.030 0.000 0.632 47 G HN 0.584 nan 8.290 nan 0.000 0.529 48 L N 1.510 122.726 121.223 -0.012 0.000 2.406 48 L HA 0.549 4.889 4.340 -0.000 0.000 0.270 48 L C -2.532 174.352 176.870 0.024 0.000 0.982 48 L CA -2.183 52.657 54.840 0.001 0.000 0.843 48 L CB 2.448 44.497 42.059 -0.016 0.000 1.225 48 L HN -0.097 nan 8.230 nan 0.000 0.412 49 P HA 0.330 nan 4.420 nan 0.000 0.278 49 P C -1.033 176.295 177.300 0.047 0.000 1.258 49 P CA -0.421 62.697 63.100 0.030 0.000 0.811 49 P CB 1.108 32.825 31.700 0.030 0.000 1.063 50 A N 1.133 123.968 122.820 0.026 0.000 2.286 50 A HA 0.272 4.592 4.320 -0.000 0.000 0.286 50 A C 0.845 178.466 177.584 0.062 0.000 1.097 50 A CA -0.308 51.755 52.037 0.044 0.000 0.821 50 A CB -0.555 18.439 19.000 -0.009 0.000 1.076 50 A HN 0.632 nan 8.150 nan 0.000 0.490 51 F N 0.584 120.513 119.950 -0.034 0.000 2.091 51 F HA -0.248 4.279 4.527 -0.000 0.000 0.299 51 F C 2.301 178.059 175.800 -0.070 0.000 1.103 51 F CA 2.662 60.654 58.000 -0.014 0.000 1.228 51 F CB -0.295 38.703 39.000 -0.003 0.000 0.984 51 F HN 0.768 nan 8.300 nan 0.000 0.477 52 Q N -0.101 119.535 119.800 -0.274 0.000 2.061 52 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 52 Q C 1.902 177.701 176.000 -0.335 0.000 0.984 52 Q CA 1.866 57.226 55.803 -0.740 0.000 0.846 52 Q CB -0.395 27.716 28.738 -1.044 0.000 0.902 52 Q HN 0.434 nan 8.270 nan 0.000 0.421 53 D N -0.284 120.005 120.400 -0.185 0.000 2.117 53 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 53 D C 1.904 178.174 176.300 -0.051 0.000 0.987 53 D CA 1.571 55.525 54.000 -0.076 0.000 0.829 53 D CB -0.379 40.393 40.800 -0.046 0.000 0.961 53 D HN 0.201 nan 8.370 nan 0.000 0.460 54 T N 0.537 115.045 114.554 -0.077 0.000 2.777 54 T HA -0.074 4.276 4.350 -0.000 0.000 0.266 54 T C 2.038 176.700 174.700 -0.063 0.000 1.040 54 T CA 1.446 63.515 62.100 -0.052 0.000 1.141 54 T CB -0.323 68.523 68.868 -0.037 0.000 0.868 54 T HN 0.191 nan 8.240 nan 0.000 0.444 55 A N 1.509 124.234 122.820 -0.160 0.000 1.933 55 A HA 0.168 4.488 4.320 -0.000 0.000 0.218 55 A C 2.645 180.254 177.584 0.043 0.000 1.175 55 A CA 1.791 53.787 52.037 -0.067 0.000 0.628 55 A CB -1.095 17.809 19.000 -0.161 0.000 0.814 55 A HN 0.503 nan 8.150 nan 0.000 0.444 56 A N -0.471 122.391 122.820 0.070 0.000 1.877 56 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 56 A C 2.237 179.829 177.584 0.013 0.000 1.186 56 A CA 1.863 53.929 52.037 0.048 0.000 0.620 56 A CB -0.994 18.071 19.000 0.108 0.000 0.822 56 A HN 0.405 nan 8.150 nan 0.000 0.443 57 V N 0.205 120.131 119.914 0.020 0.000 2.295 57 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 57 V C 2.524 178.639 176.094 0.035 0.000 1.049 57 V CA 1.633 63.946 62.300 0.022 0.000 1.024 57 V CB -0.725 31.111 31.823 0.021 0.000 0.648 57 V HN 0.491 nan 8.190 nan 0.000 0.447 58 L N 0.155 121.408 121.223 0.049 0.000 2.083 58 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 58 L C 2.706 179.636 176.870 0.100 0.000 1.083 58 L CA 2.375 57.259 54.840 0.074 0.000 0.752 58 L CB -1.690 40.422 42.059 0.088 0.000 0.899 58 L HN 0.412 nan 8.230 nan 0.000 0.433 59 A N -0.383 122.503 122.820 0.109 0.000 1.972 59 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 59 A C 2.230 179.846 177.584 0.053 0.000 1.169 59 A CA 1.764 53.872 52.037 0.118 0.000 0.635 59 A CB -0.343 18.603 19.000 -0.091 0.000 0.810 59 A HN 0.405 nan 8.150 nan 0.000 0.446 60 E N -0.168 120.046 120.200 0.024 0.000 2.299 60 E HA -0.059 4.291 4.350 -0.000 0.000 0.193 60 E C 1.454 178.071 176.600 0.028 0.000 0.998 60 E CA 1.056 57.465 56.400 0.015 0.000 0.851 60 E CB 0.009 29.713 29.700 0.006 0.000 0.795 60 E HN 0.509 nan 8.360 nan 0.000 0.492 61 E N -0.534 119.690 120.200 0.040 0.000 2.489 61 E HA 0.165 4.515 4.350 -0.000 0.000 0.204 61 E C 0.189 176.817 176.600 0.046 0.000 1.006 61 E CA 0.026 56.450 56.400 0.041 0.000 0.936 61 E CB 0.542 30.267 29.700 0.042 0.000 1.002 61 E HN 0.292 nan 8.360 nan 0.000 0.488 62 M N 0.389 120.023 119.600 0.057 0.000 2.464 62 M HA 0.541 5.021 4.480 -0.000 0.000 0.308 62 M C -1.367 174.969 176.300 0.061 0.000 1.127 62 M CA -0.717 54.617 55.300 0.056 0.000 0.913 62 M CB 2.089 34.726 32.600 0.061 0.000 1.689 62 M HN -0.121 nan 8.290 nan 0.000 0.445 63 A N 4.595 127.442 122.820 0.044 0.000 2.437 63 A HA 0.526 4.846 4.320 -0.000 0.000 0.303 63 A C -0.759 176.849 177.584 0.040 0.000 1.324 63 A CA -0.472 51.588 52.037 0.038 0.000 0.983 63 A CB -0.467 18.541 19.000 0.013 0.000 1.142 63 A HN 0.618 nan 8.150 nan 0.000 0.541 64 V N 3.292 123.241 119.914 0.060 0.000 2.432 64 V HA 0.167 4.287 4.120 -0.000 0.000 0.275 64 V C 1.201 177.300 176.094 0.008 0.000 1.043 64 V CA 0.052 62.365 62.300 0.022 0.000 0.925 64 V CB 1.156 32.992 31.823 0.023 0.000 0.985 64 V HN 1.110 nan 8.190 nan 0.000 0.466 65 E N 4.189 124.380 120.200 -0.014 0.000 2.201 65 E HA 0.145 4.495 4.350 -0.000 0.000 0.193 65 E C 0.681 177.255 176.600 -0.043 0.000 0.957 65 E CA 0.278 56.676 56.400 -0.003 0.000 0.858 65 E CB 0.569 30.296 29.700 0.044 0.000 0.816 65 E HN 0.629 nan 8.360 nan 0.000 0.475 66 K N 0.196 120.539 120.400 -0.095 0.000 2.546 66 K HA 0.384 4.704 4.320 -0.000 0.000 0.264 66 K C -1.880 174.595 176.600 -0.209 0.000 0.937 66 K CA -0.719 55.492 56.287 -0.127 0.000 0.833 66 K CB 2.456 34.899 32.500 -0.094 0.000 1.378 66 K HN -0.071 nan 8.250 nan 0.000 0.432 67 V N 4.507 124.274 119.914 -0.245 0.000 2.604 67 V HA 0.556 4.676 4.120 -0.000 0.000 0.305 67 V C -0.504 175.476 176.094 -0.190 0.000 1.043 67 V CA -0.779 61.340 62.300 -0.301 0.000 0.888 67 V CB 1.623 33.147 31.823 -0.499 0.000 0.995 67 V HN 0.642 nan 8.190 nan 0.000 0.429 68 I N 3.353 123.867 120.570 -0.094 0.000 2.498 68 I HA 0.882 5.052 4.170 -0.000 0.000 0.290 68 I C 0.058 176.269 176.117 0.157 0.000 1.032 68 I CA -0.462 60.830 61.300 -0.014 0.000 1.073 68 I CB 2.032 40.049 38.000 0.029 0.000 1.251 68 I HN 0.763 nan 8.210 nan 0.000 0.426 69 A N 3.958 126.795 122.820 0.027 0.000 2.569 69 A HA 0.939 5.259 4.320 -0.000 0.000 0.290 69 A C -1.131 176.454 177.584 0.001 0.000 1.136 69 A CA -0.712 51.314 52.037 -0.019 0.000 0.710 69 A CB 1.539 20.500 19.000 -0.064 0.000 1.303 69 A HN 0.758 nan 8.150 nan 0.000 0.413 70 A N -0.117 122.608 122.820 -0.158 0.000 2.331 70 A HA 0.609 4.929 4.320 -0.000 0.000 0.283 70 A C 1.248 178.882 177.584 0.085 0.000 1.142 70 A CA 0.248 52.276 52.037 -0.016 0.000 0.812 70 A CB 0.313 19.275 19.000 -0.063 0.000 1.074 70 A HN 2.214 nan 8.150 nan 0.000 0.497 71 A N 1.816 124.695 122.820 0.098 0.000 1.986 71 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 71 A C 1.595 179.069 177.584 -0.183 0.000 1.171 71 A CA 2.171 54.201 52.037 -0.012 0.000 0.640 71 A CB -0.531 18.448 19.000 -0.035 0.000 0.811 71 A HN 0.874 nan 8.150 nan 0.000 0.451 72 E N -0.409 119.596 120.200 -0.325 0.000 2.267 72 E HA -0.147 4.203 4.350 -0.000 0.000 0.197 72 E C 1.623 177.925 176.600 -0.496 0.000 0.998 72 E CA 0.788 56.824 56.400 -0.606 0.000 0.830 72 E CB -0.420 28.441 29.700 -1.399 0.000 0.751 72 E HN 0.752 nan 8.360 nan 0.000 0.491 73 I N 0.476 120.877 120.570 -0.281 0.000 2.493 73 I HA -0.291 3.878 4.170 -0.000 0.000 0.254 73 I C 1.436 177.509 176.117 -0.075 0.000 1.160 73 I CA 1.180 62.422 61.300 -0.097 0.000 1.445 73 I CB 0.112 38.111 38.000 -0.001 0.000 1.086 73 I HN 0.051 nan 8.210 nan 0.000 0.433 74 K N 0.506 120.830 120.400 -0.126 0.000 2.217 74 K HA -0.032 4.288 4.320 -0.000 0.000 0.202 74 K C 2.004 178.540 176.600 -0.106 0.000 1.051 74 K CA 1.141 57.350 56.287 -0.129 0.000 0.952 74 K CB -0.041 32.319 32.500 -0.232 0.000 0.736 74 K HN 0.369 nan 8.250 nan 0.000 0.453 75 A N 0.612 123.355 122.820 -0.129 0.000 1.903 75 A HA -0.002 4.318 4.320 -0.000 0.000 0.213 75 A C 1.854 179.401 177.584 -0.061 0.000 1.185 75 A CA 1.103 53.080 52.037 -0.100 0.000 0.628 75 A CB 0.063 18.988 19.000 -0.126 0.000 0.830 75 A HN 0.122 nan 8.150 nan 0.000 0.446 76 S N -0.493 115.176 115.700 -0.051 0.000 2.539 76 S HA 0.159 4.629 4.470 -0.000 0.000 0.221 76 S C 0.526 175.139 174.600 0.021 0.000 0.987 76 S CA -0.136 58.071 58.200 0.011 0.000 0.929 76 S CB 0.128 63.381 63.200 0.090 0.000 0.832 76 S HN 0.509 nan 8.310 nan 0.000 0.492 77 N N 1.233 119.937 118.700 0.006 0.000 2.620 77 N HA 0.167 4.907 4.740 -0.000 0.000 0.277 77 N C 0.406 175.926 175.510 0.017 0.000 1.726 77 N CA 0.048 53.103 53.050 0.008 0.000 0.840 77 N CB 0.349 38.834 38.487 -0.003 0.000 1.379 77 N HN 0.175 nan 8.380 nan 0.000 0.506 78 Q N -0.030 119.778 119.800 0.014 0.000 2.197 78 Q HA -0.194 4.146 4.340 -0.000 0.000 0.207 78 Q C 1.401 177.436 176.000 0.059 0.000 0.984 78 Q CA 1.587 57.406 55.803 0.026 0.000 0.869 78 Q CB 0.220 28.965 28.738 0.012 0.000 0.906 78 Q HN 0.547 nan 8.270 nan 0.000 0.426 79 E N 0.711 120.945 120.200 0.057 0.000 2.038 79 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 79 E C 1.631 178.314 176.600 0.138 0.000 1.000 79 E CA 1.157 57.605 56.400 0.081 0.000 0.803 79 E CB 0.092 29.824 29.700 0.054 0.000 0.750 79 E HN 0.357 nan 8.360 nan 0.000 0.448 80 N N 0.218 118.992 118.700 0.123 0.000 2.270 80 N HA -0.099 4.641 4.740 -0.000 0.000 0.181 80 N C 1.661 177.351 175.510 0.300 0.000 1.016 80 N CA 1.010 54.189 53.050 0.214 0.000 0.870 80 N CB -0.228 38.300 38.487 0.068 0.000 0.979 80 N HN 0.216 nan 8.380 nan 0.000 0.431 81 A N 1.818 124.750 122.820 0.187 0.000 1.883 81 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 81 A C 2.184 179.904 177.584 0.228 0.000 1.186 81 A CA 1.352 53.511 52.037 0.204 0.000 0.624 81 A CB -0.358 18.710 19.000 0.114 0.000 0.822 81 A HN 0.213 nan 8.150 nan 0.000 0.444 82 K N -1.647 118.865 120.400 0.187 0.000 2.097 82 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 82 K C 1.787 178.502 176.600 0.191 0.000 1.049 82 K CA 1.438 57.821 56.287 0.159 0.000 0.933 82 K CB -0.356 32.217 32.500 0.123 0.000 0.717 82 K HN 0.510 nan 8.250 nan 0.000 0.442 83 F N 1.894 121.914 119.950 0.117 0.000 2.065 83 F HA -0.269 4.258 4.527 -0.000 0.000 0.298 83 F C 1.960 177.835 175.800 0.124 0.000 1.112 83 F CA 1.253 59.318 58.000 0.109 0.000 1.212 83 F CB -0.422 38.666 39.000 0.147 0.000 0.975 83 F HN -0.111 nan 8.300 nan 0.000 0.476 84 L N 0.892 122.265 121.223 0.250 0.000 2.042 84 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 84 L C 2.435 179.393 176.870 0.147 0.000 1.076 84 L CA 1.874 56.856 54.840 0.236 0.000 0.749 84 L CB -0.993 41.330 42.059 0.440 0.000 0.893 84 L HN 0.203 nan 8.230 nan 0.000 0.432 85 E N -0.587 119.697 120.200 0.141 0.000 2.077 85 E HA -0.216 4.133 4.350 -0.000 0.000 0.193 85 E C 1.946 178.558 176.600 0.020 0.000 0.989 85 E CA 1.606 58.076 56.400 0.116 0.000 0.800 85 E CB -0.378 29.397 29.700 0.126 0.000 0.746 85 E HN 0.701 nan 8.360 nan 0.000 0.452 86 N N 0.481 119.139 118.700 -0.070 0.000 2.207 86 N HA -0.111 4.629 4.740 -0.000 0.000 0.182 86 N C 1.941 177.293 175.510 -0.264 0.000 1.020 86 N CA 0.278 53.247 53.050 -0.134 0.000 0.858 86 N CB -0.044 38.368 38.487 -0.125 0.000 0.991 86 N HN -0.024 nan 8.380 nan 0.000 0.427 87 L N 0.427 121.343 121.223 -0.511 0.000 2.046 87 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 87 L C 0.175 176.632 176.870 -0.689 0.000 1.077 87 L CA 1.700 56.088 54.840 -0.753 0.000 0.747 87 L CB -0.359 40.959 42.059 -1.235 0.000 0.896 87 L HN 0.064 nan 8.230 nan 0.000 0.432 88 F N -0.594 119.271 119.950 -0.142 0.000 2.883 88 F HA 0.263 4.790 4.527 0.000 0.000 0.312 88 F C 1.787 177.557 175.800 -0.050 0.000 1.246 88 F CA -0.302 57.652 58.000 -0.077 0.000 1.238 88 F CB -0.336 38.631 39.000 -0.055 0.000 1.195 88 F HN -0.101 nan 8.300 nan 0.000 0.526 89 S N 0.087 115.810 115.700 0.039 0.000 2.353 89 S HA -0.226 4.244 4.470 -0.000 0.000 0.222 89 S C 1.889 176.520 174.600 0.051 0.000 1.035 89 S CA 1.639 59.858 58.200 0.033 0.000 1.025 89 S CB -0.154 63.042 63.200 -0.007 0.000 0.902 89 S HN 0.584 nan 8.310 nan 0.000 0.440 90 E N 0.706 120.936 120.200 0.051 0.000 2.274 90 E HA -0.031 4.319 4.350 -0.000 0.000 0.194 90 E C 0.417 177.051 176.600 0.057 0.000 0.996 90 E CA 0.471 56.898 56.400 0.047 0.000 0.840 90 E CB 0.034 29.756 29.700 0.037 0.000 0.772 90 E HN 0.504 nan 8.360 nan 0.000 0.491 91 Q N 0.759 120.613 119.800 0.091 0.000 2.212 91 Q HA 0.171 4.511 4.340 -0.000 0.000 0.238 91 Q C -0.380 175.638 176.000 0.029 0.000 0.955 91 Q CA -0.223 55.614 55.803 0.058 0.000 0.906 91 Q CB 0.933 29.705 28.738 0.057 0.000 1.215 91 Q HN 0.011 nan 8.270 nan 0.000 0.478 92 E N 1.341 121.536 120.200 -0.008 0.000 2.316 92 E HA 0.195 4.545 4.350 -0.000 0.000 0.275 92 E C -0.984 175.580 176.600 -0.060 0.000 1.029 92 E CA -0.098 56.291 56.400 -0.020 0.000 0.871 92 E CB 0.464 30.149 29.700 -0.025 0.000 1.022 92 E HN 0.467 nan 8.360 nan 0.000 0.418 93 I N 4.597 125.135 120.570 -0.054 0.000 2.382 93 I HA 0.206 4.376 4.170 -0.000 0.000 0.285 93 I C -0.174 175.825 176.117 -0.197 0.000 1.007 93 I CA -0.506 60.707 61.300 -0.146 0.000 1.142 93 I CB 1.557 39.490 38.000 -0.111 0.000 1.289 93 I HN 0.558 nan 8.210 nan 0.000 0.453 94 E N 6.244 126.302 120.200 -0.238 0.000 2.179 94 E HA 0.396 4.746 4.350 -0.000 0.000 0.275 94 E C -1.706 174.724 176.600 -0.284 0.000 0.945 94 E CA -0.567 55.734 56.400 -0.164 0.000 0.792 94 E CB 1.269 30.929 29.700 -0.066 0.000 1.125 94 E HN 0.394 nan 8.360 nan 0.000 0.397 95 Y N 3.875 124.197 120.300 0.037 0.000 2.331 95 Y HA 0.404 4.954 4.550 -0.000 0.000 0.338 95 Y C -0.098 175.826 175.900 0.040 0.000 0.992 95 Y CA -0.573 57.549 58.100 0.037 0.000 1.121 95 Y CB 1.109 39.575 38.460 0.011 0.000 1.184 95 Y HN 0.361 nan 8.280 nan 0.000 0.469 96 L N 1.660 122.999 121.223 0.192 0.000 2.257 96 L HA 0.606 4.946 4.340 -0.000 0.000 0.257 96 L C -0.054 176.900 176.870 0.139 0.000 1.033 96 L CA -1.373 53.554 54.840 0.145 0.000 0.835 96 L CB 2.032 44.175 42.059 0.139 0.000 1.398 96 L HN 0.596 nan 8.230 nan 0.000 0.429 97 S N -2.145 113.619 115.700 0.106 0.000 2.585 97 S HA 0.004 4.474 4.470 -0.000 0.000 0.273 97 S C 0.850 175.544 174.600 0.156 0.000 1.339 97 S CA -0.119 58.137 58.200 0.094 0.000 1.028 97 S CB 0.720 63.962 63.200 0.069 0.000 0.906 97 S HN 0.746 nan 8.310 nan 0.000 0.528 98 H N 1.318 120.422 119.070 0.056 0.000 2.426 98 H HA -0.091 4.465 4.556 0.000 0.000 0.298 98 H C 1.725 177.173 175.328 0.200 0.000 1.107 98 H CA 2.382 58.511 56.048 0.136 0.000 1.298 98 H CB -0.028 29.842 29.762 0.179 0.000 1.377 98 H HN 0.708 nan 8.280 nan 0.000 0.519 99 E N 0.458 120.710 120.200 0.086 0.000 2.077 99 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 99 E C 2.154 178.756 176.600 0.003 0.000 0.989 99 E CA 0.958 57.368 56.400 0.016 0.000 0.800 99 E CB -0.043 29.689 29.700 0.053 0.000 0.746 99 E HN 0.633 nan 8.360 nan 0.000 0.452 100 E N 0.099 120.325 120.200 0.044 0.000 2.107 100 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 100 E C 1.945 178.562 176.600 0.029 0.000 0.982 100 E CA 0.215 56.633 56.400 0.030 0.000 0.809 100 E CB -0.433 29.294 29.700 0.045 0.000 0.756 100 E HN 0.229 nan 8.360 nan 0.000 0.459 101 F N 2.457 122.364 119.950 -0.071 0.000 2.065 101 F HA -0.241 4.286 4.527 0.000 0.000 0.298 101 F C 2.136 177.870 175.800 -0.110 0.000 1.112 101 F CA 1.745 59.701 58.000 -0.072 0.000 1.212 101 F CB 0.025 38.999 39.000 -0.042 0.000 0.975 101 F HN -0.118 nan 8.300 nan 0.000 0.476 102 K N 0.224 120.604 120.400 -0.032 0.000 2.103 102 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 102 K C 2.092 178.610 176.600 -0.137 0.000 1.048 102 K CA 1.778 57.999 56.287 -0.109 0.000 0.930 102 K CB -0.457 31.971 32.500 -0.120 0.000 0.716 102 K HN 0.386 nan 8.250 nan 0.000 0.444 103 L N 0.777 121.935 121.223 -0.109 0.000 2.083 103 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 103 L C 2.274 179.067 176.870 -0.129 0.000 1.083 103 L CA 0.964 55.748 54.840 -0.093 0.000 0.752 103 L CB -0.445 41.577 42.059 -0.062 0.000 0.899 103 L HN 0.201 nan 8.230 nan 0.000 0.433 104 L N -0.197 120.913 121.223 -0.188 0.000 2.201 104 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 104 L C 2.752 179.474 176.870 -0.247 0.000 1.105 104 L CA 1.531 56.241 54.840 -0.217 0.000 0.775 104 L CB -0.830 41.070 42.059 -0.265 0.000 0.913 104 L HN 0.456 nan 8.230 nan 0.000 0.440 105 T N -3.289 111.084 114.554 -0.301 0.000 2.977 105 T HA -0.172 4.178 4.350 -0.000 0.000 0.271 105 T C 1.658 176.278 174.700 -0.134 0.000 1.105 105 T CA 0.753 62.709 62.100 -0.239 0.000 1.116 105 T CB -0.212 68.531 68.868 -0.209 0.000 0.878 105 T HN 0.306 nan 8.240 nan 0.000 0.509 106 K N 0.932 121.264 120.400 -0.113 0.000 2.362 106 K HA -0.029 4.291 4.320 -0.000 0.000 0.200 106 K C 1.103 177.662 176.600 -0.069 0.000 1.046 106 K CA 1.104 57.346 56.287 -0.075 0.000 0.952 106 K CB 0.009 32.471 32.500 -0.063 0.000 0.753 106 K HN 0.418 nan 8.250 nan 0.000 0.466 107 D N 0.499 120.849 120.400 -0.085 0.000 2.349 107 D HA 0.070 4.710 4.640 -0.000 0.000 0.214 107 D C 0.268 176.526 176.300 -0.070 0.000 1.063 107 D CA 0.110 54.067 54.000 -0.072 0.000 0.847 107 D CB 0.301 41.053 40.800 -0.079 0.000 0.933 107 D HN 0.099 nan 8.370 nan 0.000 0.513 108 A N 0.956 123.730 122.820 -0.076 0.000 2.386 108 A HA 0.126 4.446 4.320 -0.000 0.000 0.248 108 A C 1.376 178.937 177.584 -0.038 0.000 1.082 108 A CA -0.174 51.826 52.037 -0.062 0.000 0.789 108 A CB 0.793 19.752 19.000 -0.068 0.000 1.025 108 A HN -0.192 nan 8.150 nan 0.000 0.490 109 K N 0.054 120.438 120.400 -0.026 0.000 2.305 109 K HA 0.287 4.607 4.320 -0.000 0.000 0.199 109 K C 0.466 177.063 176.600 -0.006 0.000 1.047 109 K CA 1.283 57.562 56.287 -0.013 0.000 0.976 109 K CB -0.291 32.205 32.500 -0.006 0.000 0.765 109 K HN 0.950 nan 8.250 nan 0.000 0.474 110 A N -0.230 122.588 122.820 -0.004 0.000 2.583 110 A HA 0.491 4.811 4.320 -0.000 0.000 0.292 110 A C -1.537 176.055 177.584 0.013 0.000 1.045 110 A CA -0.707 51.334 52.037 0.005 0.000 0.672 110 A CB 1.246 20.256 19.000 0.016 0.000 1.283 110 A HN -0.149 nan 8.150 nan 0.000 0.419 111 V N 1.850 121.776 119.914 0.021 0.000 2.448 111 V HA 0.468 4.588 4.120 -0.000 0.000 0.295 111 V C -0.491 175.634 176.094 0.051 0.000 1.025 111 V CA -0.210 62.114 62.300 0.041 0.000 0.859 111 V CB 1.432 33.278 31.823 0.038 0.000 0.988 111 V HN 0.649 nan 8.190 nan 0.000 0.431 112 I N 5.167 125.781 120.570 0.074 0.000 2.307 112 I HA 0.472 4.642 4.170 -0.000 0.000 0.289 112 I C 0.411 176.585 176.117 0.096 0.000 1.021 112 I CA -0.344 61.002 61.300 0.077 0.000 1.224 112 I CB 0.981 39.030 38.000 0.081 0.000 1.376 112 I HN 0.522 nan 8.210 nan 0.000 0.470 113 R N 5.223 125.772 120.500 0.081 0.000 2.265 113 R HA 0.384 4.724 4.340 -0.000 0.000 0.314 113 R C 0.075 176.435 176.300 0.100 0.000 1.053 113 R CA -0.208 55.945 56.100 0.090 0.000 0.931 113 R CB 0.991 31.332 30.300 0.067 0.000 1.024 113 R HN 0.795 nan 8.270 nan 0.000 0.457 114 T N 0.110 114.740 114.554 0.126 0.000 2.889 114 T HA 0.410 4.760 4.350 -0.000 0.000 0.278 114 T C 0.993 175.779 174.700 0.143 0.000 0.995 114 T CA -0.536 61.642 62.100 0.130 0.000 0.966 114 T CB 1.654 70.621 68.868 0.166 0.000 1.237 114 T HN 0.538 nan 8.240 nan 0.000 0.591 115 G N -0.672 108.214 108.800 0.142 0.000 3.284 115 G HA2 0.209 4.169 3.960 -0.000 0.000 0.236 115 G HA3 0.209 4.169 3.960 -0.000 0.000 0.236 115 G C 0.256 175.315 174.900 0.265 0.000 1.158 115 G CA -0.303 44.904 45.100 0.178 0.000 0.774 115 G HN 0.777 nan 8.290 nan 0.000 0.545 116 E N 0.362 120.700 120.200 0.229 0.000 2.493 116 E HA 0.114 4.463 4.350 -0.000 0.000 0.255 116 E C -0.482 176.289 176.600 0.286 0.000 0.999 116 E CA -0.234 56.299 56.400 0.222 0.000 0.934 116 E CB 0.022 29.826 29.700 0.175 0.000 0.940 116 E HN 0.092 nan 8.360 nan 0.000 0.473 117 F N 3.411 123.352 119.950 -0.016 0.000 2.925 117 F HA 0.196 4.723 4.527 0.000 0.000 0.302 117 F C 0.075 175.843 175.800 -0.052 0.000 1.189 117 F CA -0.157 57.822 58.000 -0.034 0.000 1.346 117 F CB 0.194 39.179 39.000 -0.024 0.000 0.954 117 F HN 0.313 nan 8.300 nan 0.000 0.506 118 T N -2.240 112.328 114.554 0.024 0.000 2.887 118 T HA 0.587 4.937 4.350 -0.000 0.000 0.288 118 T C -2.958 171.664 174.700 -0.130 0.000 1.021 118 T CA -2.869 59.210 62.100 -0.035 0.000 1.000 118 T CB 2.146 71.005 68.868 -0.015 0.000 1.034 118 T HN -0.246 nan 8.240 nan 0.000 0.467 119 P HA 0.138 nan 4.420 nan 0.000 0.265 119 P C -0.434 176.764 177.300 -0.171 0.000 1.193 119 P CA 0.219 63.167 63.100 -0.253 0.000 0.765 119 P CB -0.353 31.286 31.700 -0.101 0.000 0.823 120 Y N -0.170 119.978 120.300 -0.254 0.000 3.978 120 Y HA -0.258 4.292 4.550 -0.000 0.000 0.219 120 Y C 0.953 176.652 175.900 -0.335 0.000 1.153 120 Y CA 0.477 58.400 58.100 -0.295 0.000 1.718 120 Y CB -2.448 35.845 38.460 -0.279 0.000 1.541 120 Y HN 0.425 nan 8.280 nan 0.000 0.640 121 A N 0.983 123.620 122.820 -0.305 0.000 3.091 121 A HA 0.522 4.842 4.320 -0.000 0.000 0.264 121 A C 0.113 177.315 177.584 -0.636 0.000 1.673 121 A CA -0.081 51.558 52.037 -0.663 0.000 1.362 121 A CB -0.568 18.058 19.000 -0.623 0.000 1.137 121 A HN 0.539 nan 8.150 nan 0.000 0.617 122 N N -0.371 118.112 118.700 -0.363 0.000 2.262 122 N HA 0.733 5.473 4.740 -0.000 0.000 0.295 122 N C -0.919 174.663 175.510 0.120 0.000 1.161 122 N CA -0.482 52.570 53.050 0.004 0.000 0.767 122 N CB 2.256 40.759 38.487 0.027 0.000 1.499 122 N HN 0.615 nan 8.380 nan 0.000 0.476 123 C N -0.805 118.779 119.300 0.473 0.000 3.284 123 C HA 0.639 5.099 4.460 -0.000 0.000 0.338 123 C C -1.418 173.824 174.990 0.419 0.000 1.237 123 C CA -1.014 58.290 59.018 0.477 0.000 1.276 123 C CB -0.139 27.848 27.740 0.411 0.000 1.601 123 C HN 0.755 nan 8.230 nan 0.000 0.494 124 I N 2.449 123.193 120.570 0.289 0.000 2.378 124 I HA 0.457 4.627 4.170 -0.000 0.000 0.291 124 I C -0.468 175.634 176.117 -0.025 0.000 0.992 124 I CA -0.517 60.822 61.300 0.064 0.000 1.154 124 I CB 1.501 39.449 38.000 -0.087 0.000 1.315 124 I HN 0.564 nan 8.210 nan 0.000 0.448 125 L N 6.557 127.752 121.223 -0.046 0.000 2.272 125 L HA 0.436 4.776 4.340 -0.000 0.000 0.289 125 L C -0.145 176.673 176.870 -0.086 0.000 1.032 125 L CA -0.431 54.342 54.840 -0.111 0.000 0.810 125 L CB 1.325 43.339 42.059 -0.076 0.000 1.205 125 L HN 0.591 nan 8.230 nan 0.000 0.422 126 Q N 2.607 122.343 119.800 -0.107 0.000 2.303 126 Q HA 0.535 4.875 4.340 -0.000 0.000 0.257 126 Q C -0.303 175.665 176.000 -0.052 0.000 0.941 126 Q CA -0.654 55.098 55.803 -0.084 0.000 0.931 126 Q CB 1.808 30.485 28.738 -0.101 0.000 1.215 126 Q HN 0.766 nan 8.270 nan 0.000 0.437 127 A N 3.151 125.956 122.820 -0.025 0.000 2.498 127 A HA 0.489 4.808 4.320 -0.000 0.000 0.239 127 A C 0.437 178.081 177.584 0.100 0.000 1.068 127 A CA 0.549 52.599 52.037 0.023 0.000 0.766 127 A CB 0.368 19.385 19.000 0.028 0.000 1.003 127 A HN 0.900 nan 8.150 nan 0.000 0.497 128 G N -0.296 108.561 108.800 0.095 0.000 2.736 128 G HA2 0.591 4.551 3.960 -0.000 0.000 0.229 128 G HA3 0.591 4.551 3.960 -0.000 0.000 0.229 128 G C -0.468 174.408 174.900 -0.041 0.000 1.380 128 G CA 0.046 45.218 45.100 0.121 0.000 1.040 128 G HN 1.296 nan 8.290 nan 0.000 0.568 129 V N -0.714 119.018 119.914 -0.302 0.000 2.914 129 V HA 0.417 4.537 4.120 -0.000 0.000 0.314 129 V C 0.518 176.412 176.094 -0.335 0.000 1.084 129 V CA -0.718 61.294 62.300 -0.479 0.000 0.963 129 V CB 1.936 33.220 31.823 -0.898 0.000 1.025 129 V HN 0.603 nan 8.190 nan 0.000 0.432 130 L N 2.527 123.590 121.223 -0.267 0.000 2.629 130 L HA 0.393 4.733 4.340 -0.000 0.000 0.230 130 L C -0.024 176.915 176.870 0.115 0.000 1.151 130 L CA 0.622 55.451 54.840 -0.017 0.000 0.924 130 L CB -0.555 41.580 42.059 0.126 0.000 1.137 130 L HN 0.803 nan 8.230 nan 0.000 0.457 131 F N 0.000 119.909 119.950 -0.068 0.000 2.286 131 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 131 F CA 0.000 57.966 58.000 -0.057 0.000 1.383 131 F CB 0.000 38.974 39.000 -0.043 0.000 1.145 131 F HN 0.000 nan 8.300 nan 0.000 0.574