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 1gbu_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHADKLHVDP DATA SEQUENCE ENFRLLGNVL VGVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.104 176.094 0.017 0.000 1.182 1 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 1 V CB 0.000 31.749 31.823 -0.123 0.000 1.184 2 H N 1.054 120.099 119.070 -0.040 0.000 2.788 2 H HA 0.820 5.376 4.556 0.001 0.000 0.254 2 H C -0.608 174.695 175.328 -0.041 0.000 1.541 2 H CA -0.734 55.292 56.048 -0.036 0.000 1.295 2 H CB 0.134 29.879 29.762 -0.027 0.000 1.592 2 H HN 0.625 nan 8.280 nan 0.000 0.545 3 L N 2.613 123.753 121.223 -0.140 0.000 2.309 3 L HA 0.326 4.667 4.340 0.001 0.000 0.282 3 L C 0.741 177.568 176.870 -0.071 0.000 1.036 3 L CA -0.969 53.785 54.840 -0.143 0.000 0.806 3 L CB 1.855 43.823 42.059 -0.151 0.000 1.220 3 L HN 0.712 nan 8.230 nan 0.000 0.429 4 T N -0.858 113.660 114.554 -0.060 0.000 2.828 4 T HA 0.193 4.543 4.350 0.001 0.000 0.290 4 T C -1.903 172.770 174.700 -0.044 0.000 1.019 4 T CA -1.502 60.576 62.100 -0.035 0.000 1.031 4 T CB 1.059 69.911 68.868 -0.026 0.000 1.001 4 T HN 0.343 nan 8.240 nan 0.000 0.531 5 P HA -0.183 nan 4.420 nan 0.000 0.216 5 P C 1.718 178.995 177.300 -0.037 0.000 1.150 5 P CA 1.206 64.285 63.100 -0.035 0.000 0.843 5 P CB 0.035 31.720 31.700 -0.025 0.000 0.787 6 E N 0.179 120.359 120.200 -0.034 0.000 2.152 6 E HA -0.174 4.176 4.350 0.001 0.000 0.192 6 E C 1.618 178.193 176.600 -0.042 0.000 0.983 6 E CA 1.198 57.579 56.400 -0.031 0.000 0.818 6 E CB -0.929 28.756 29.700 -0.025 0.000 0.758 6 E HN 0.382 nan 8.360 nan 0.000 0.467 7 E N 1.491 121.658 120.200 -0.055 0.000 2.047 7 E HA -0.111 4.240 4.350 0.001 0.000 0.191 7 E C 2.151 178.693 176.600 -0.097 0.000 0.987 7 E CA 0.935 57.289 56.400 -0.077 0.000 0.799 7 E CB -0.092 29.550 29.700 -0.096 0.000 0.752 7 E HN 0.223 nan 8.360 nan 0.000 0.449 8 K N 0.788 121.132 120.400 -0.095 0.000 2.020 8 K HA -0.133 4.188 4.320 0.001 0.000 0.212 8 K C 2.459 179.012 176.600 -0.078 0.000 1.050 8 K CA 1.591 57.815 56.287 -0.105 0.000 0.929 8 K CB -0.155 32.292 32.500 -0.088 0.000 0.714 8 K HN -0.086 nan 8.250 nan 0.000 0.443 9 S N 0.490 116.160 115.700 -0.050 0.000 2.370 9 S HA -0.198 4.273 4.470 0.001 0.000 0.226 9 S C 2.060 176.654 174.600 -0.009 0.000 1.033 9 S CA 1.269 59.453 58.200 -0.026 0.000 1.011 9 S CB -0.351 62.837 63.200 -0.020 0.000 0.852 9 S HN 0.470 nan 8.310 nan 0.000 0.457 10 A N 1.090 123.902 122.820 -0.014 0.000 1.873 10 A HA -0.117 4.204 4.320 0.001 0.000 0.218 10 A C 2.366 179.993 177.584 0.072 0.000 1.193 10 A CA 1.918 53.965 52.037 0.017 0.000 0.629 10 A CB -1.107 17.896 19.000 0.005 0.000 0.826 10 A HN 0.349 nan 8.150 nan 0.000 0.447 11 V N 0.503 120.410 119.914 -0.010 0.000 2.295 11 V HA -0.257 3.863 4.120 0.001 0.000 0.246 11 V C 3.070 179.232 176.094 0.112 0.000 1.049 11 V CA 2.617 64.874 62.300 -0.072 0.000 1.024 11 V CB -1.356 30.192 31.823 -0.459 0.000 0.648 11 V HN 0.880 nan 8.190 nan 0.000 0.447 12 T N -1.303 113.275 114.554 0.040 0.000 2.867 12 T HA -0.106 4.244 4.350 0.001 0.000 0.268 12 T C 1.888 176.679 174.700 0.153 0.000 1.057 12 T CA 1.447 63.608 62.100 0.102 0.000 1.136 12 T CB -0.413 68.469 68.868 0.023 0.000 0.874 12 T HN 0.453 nan 8.240 nan 0.000 0.466 13 A N 1.656 124.536 122.820 0.101 0.000 1.858 13 A HA 0.129 4.449 4.320 0.001 0.000 0.216 13 A C 2.335 179.959 177.584 0.067 0.000 1.190 13 A CA 1.603 53.681 52.037 0.068 0.000 0.617 13 A CB -1.044 17.976 19.000 0.033 0.000 0.827 13 A HN 0.468 nan 8.150 nan 0.000 0.443 14 L N -1.276 120.004 121.223 0.096 0.000 2.083 14 L HA -0.115 4.226 4.340 0.001 0.000 0.209 14 L C 2.257 179.189 176.870 0.103 0.000 1.083 14 L CA 1.647 56.466 54.840 -0.036 0.000 0.752 14 L CB -0.493 41.572 42.059 0.009 0.000 0.899 14 L HN 0.690 nan 8.230 nan 0.000 0.433 15 W N 0.198 121.579 121.300 0.135 0.000 2.392 15 W HA -0.113 4.547 4.660 0.001 0.000 0.279 15 W C 1.900 178.497 176.519 0.130 0.000 1.225 15 W CA 1.095 58.555 57.345 0.191 0.000 1.233 15 W CB -0.270 29.329 29.460 0.232 0.000 1.122 15 W HN 0.384 nan 8.180 nan 0.000 0.561 16 G N 0.774 109.668 108.800 0.155 0.000 2.479 16 G HA2 -0.288 3.673 3.960 0.001 0.000 0.220 16 G HA3 -0.288 3.673 3.960 0.001 0.000 0.220 16 G C 1.458 176.365 174.900 0.012 0.000 1.115 16 G CA 0.695 45.837 45.100 0.069 0.000 0.757 16 G HN 0.267 nan 8.290 nan 0.000 0.560 17 K N -0.305 120.102 120.400 0.013 0.000 2.374 17 K HA 0.246 4.567 4.320 0.001 0.000 0.196 17 K C 0.049 176.714 176.600 0.108 0.000 1.023 17 K CA -0.324 56.012 56.287 0.082 0.000 1.103 17 K CB 1.044 33.632 32.500 0.147 0.000 0.848 17 K HN 0.124 nan 8.250 nan 0.000 0.528 18 V N 2.612 122.477 119.914 -0.082 0.000 2.649 18 V HA 0.035 4.155 4.120 0.001 0.000 0.292 18 V C 0.152 176.109 176.094 -0.228 0.000 1.055 18 V CA -0.862 61.306 62.300 -0.221 0.000 1.023 18 V CB 1.149 32.507 31.823 -0.775 0.000 0.992 18 V HN 0.233 nan 8.190 nan 0.000 0.480 19 N N 4.108 122.712 118.700 -0.159 0.000 2.469 19 N HA 0.136 4.877 4.740 0.001 0.000 0.239 19 N C 0.737 176.162 175.510 -0.142 0.000 1.053 19 N CA -0.068 52.913 53.050 -0.116 0.000 0.937 19 N CB 1.580 40.026 38.487 -0.068 0.000 1.163 19 N HN 0.369 nan 8.380 nan 0.000 0.509 20 V N 2.824 122.655 119.914 -0.139 0.000 2.324 20 V HA -0.229 3.892 4.120 0.001 0.000 0.250 20 V C 2.076 178.150 176.094 -0.034 0.000 1.060 20 V CA 1.782 64.033 62.300 -0.082 0.000 1.042 20 V CB -0.466 31.377 31.823 0.034 0.000 0.650 20 V HN 0.663 nan 8.190 nan 0.000 0.450 21 D N -0.340 120.046 120.400 -0.023 0.000 2.104 21 D HA -0.221 4.419 4.640 0.001 0.000 0.194 21 D C 2.272 178.556 176.300 -0.026 0.000 0.994 21 D CA 1.721 55.714 54.000 -0.013 0.000 0.830 21 D CB 0.008 40.803 40.800 -0.009 0.000 0.959 21 D HN 0.585 nan 8.370 nan 0.000 0.452 22 E N 0.049 120.227 120.200 -0.036 0.000 2.051 22 E HA -0.129 4.222 4.350 0.001 0.000 0.192 22 E C 2.284 178.862 176.600 -0.037 0.000 0.991 22 E CA 0.773 57.158 56.400 -0.024 0.000 0.799 22 E CB 0.132 29.825 29.700 -0.013 0.000 0.748 22 E HN 0.092 nan 8.360 nan 0.000 0.449 23 V N 0.553 120.413 119.914 -0.090 0.000 2.453 23 V HA -0.146 3.974 4.120 0.001 0.000 0.247 23 V C 2.377 178.395 176.094 -0.127 0.000 1.048 23 V CA 1.705 63.893 62.300 -0.188 0.000 1.049 23 V CB -0.656 30.997 31.823 -0.284 0.000 0.672 23 V HN 0.447 nan 8.190 nan 0.000 0.457 24 G N 0.242 109.000 108.800 -0.071 0.000 2.433 24 G HA2 -0.176 3.785 3.960 0.001 0.000 0.216 24 G HA3 -0.176 3.785 3.960 0.001 0.000 0.216 24 G C 1.663 176.531 174.900 -0.053 0.000 1.186 24 G CA 0.954 46.027 45.100 -0.045 0.000 0.779 24 G HN 0.560 nan 8.290 nan 0.000 0.543 25 G N 0.551 109.327 108.800 -0.040 0.000 2.446 25 G HA2 -0.214 3.747 3.960 0.001 0.000 0.217 25 G HA3 -0.214 3.747 3.960 0.001 0.000 0.217 25 G C 1.661 176.535 174.900 -0.044 0.000 1.168 25 G CA 1.453 46.534 45.100 -0.032 0.000 0.771 25 G HN 0.485 nan 8.290 nan 0.000 0.551 26 E N 0.777 120.945 120.200 -0.053 0.000 2.072 26 E HA 0.063 4.414 4.350 0.001 0.000 0.191 26 E C 2.707 179.257 176.600 -0.083 0.000 0.985 26 E CA 1.415 57.779 56.400 -0.060 0.000 0.801 26 E CB -0.520 29.144 29.700 -0.061 0.000 0.750 26 E HN 0.298 nan 8.360 nan 0.000 0.452 27 A N 0.143 122.902 122.820 -0.101 0.000 1.898 27 A HA -0.085 4.235 4.320 0.001 0.000 0.216 27 A C 2.181 179.725 177.584 -0.067 0.000 1.181 27 A CA 1.304 53.282 52.037 -0.098 0.000 0.620 27 A CB -0.727 18.202 19.000 -0.118 0.000 0.819 27 A HN 0.355 nan 8.150 nan 0.000 0.442 28 L N 0.081 121.266 121.223 -0.064 0.000 2.017 28 L HA -0.008 4.332 4.340 0.001 0.000 0.208 28 L C 2.482 179.312 176.870 -0.068 0.000 1.073 28 L CA 2.163 56.968 54.840 -0.058 0.000 0.745 28 L CB -0.975 41.044 42.059 -0.067 0.000 0.894 28 L HN 0.330 nan 8.230 nan 0.000 0.432 29 G N -0.911 107.850 108.800 -0.065 0.000 2.476 29 G HA2 -0.296 3.665 3.960 0.001 0.000 0.218 29 G HA3 -0.296 3.665 3.960 0.001 0.000 0.218 29 G C 1.788 176.646 174.900 -0.071 0.000 1.164 29 G CA 0.880 45.943 45.100 -0.063 0.000 0.768 29 G HN 0.361 nan 8.290 nan 0.000 0.560 30 R N -0.607 119.847 120.500 -0.077 0.000 2.092 30 R HA 0.048 4.388 4.340 0.001 0.000 0.231 30 R C 2.521 178.767 176.300 -0.091 0.000 1.119 30 R CA 0.885 56.926 56.100 -0.098 0.000 0.970 30 R CB -0.476 29.762 30.300 -0.103 0.000 0.864 30 R HN 0.381 nan 8.270 nan 0.000 0.440 31 L N 0.936 122.137 121.223 -0.037 0.000 1.997 31 L HA -0.234 4.106 4.340 0.001 0.000 0.216 31 L C 1.810 178.663 176.870 -0.028 0.000 1.074 31 L CA 1.826 56.682 54.840 0.027 0.000 0.763 31 L CB -0.400 41.692 42.059 0.055 0.000 0.890 31 L HN 0.073 nan 8.230 nan 0.000 0.434 32 L N -1.414 119.782 121.223 -0.045 0.000 2.201 32 L HA -0.120 4.221 4.340 0.001 0.000 0.212 32 L C 2.254 179.069 176.870 -0.092 0.000 1.105 32 L CA 1.094 55.905 54.840 -0.049 0.000 0.775 32 L CB -0.799 41.239 42.059 -0.035 0.000 0.913 32 L HN 0.137 nan 8.230 nan 0.000 0.440 33 V N -1.817 118.026 119.914 -0.118 0.000 2.302 33 V HA -0.165 3.956 4.120 0.001 0.000 0.243 33 V C 2.311 178.267 176.094 -0.230 0.000 1.036 33 V CA 1.251 63.467 62.300 -0.139 0.000 1.020 33 V CB -0.282 31.469 31.823 -0.120 0.000 0.657 33 V HN 0.173 nan 8.190 nan 0.000 0.453 34 V N -1.282 118.421 119.914 -0.351 0.000 2.358 34 V HA -0.165 3.956 4.120 0.001 0.000 0.246 34 V C 0.805 176.350 176.094 -0.915 0.000 1.047 34 V CA 1.490 63.400 62.300 -0.650 0.000 1.035 34 V CB -0.645 30.680 31.823 -0.830 0.000 0.658 34 V HN 0.616 nan 8.190 nan 0.000 0.452 35 Y N 0.129 120.157 120.300 -0.454 0.000 2.863 35 Y HA 0.400 4.950 4.550 0.001 0.000 0.348 35 Y C -1.682 173.699 175.900 -0.865 0.000 1.028 35 Y CA -3.064 54.398 58.100 -1.064 0.000 1.213 35 Y CB 0.410 38.159 38.460 -1.185 0.000 1.120 35 Y HN 0.129 nan 8.280 nan 0.000 0.598 36 P HA -0.202 nan 4.420 nan 0.000 0.219 36 P C 1.306 178.623 177.300 0.029 0.000 1.146 36 P CA 1.618 64.670 63.100 -0.080 0.000 0.808 36 P CB -0.054 31.665 31.700 0.031 0.000 0.779 37 W N 1.257 122.610 121.300 0.088 0.000 2.359 37 W HA -0.167 4.494 4.660 0.001 0.000 0.275 37 W C 1.607 178.158 176.519 0.054 0.000 1.217 37 W CA 1.682 59.054 57.345 0.045 0.000 1.196 37 W CB -2.632 26.849 29.460 0.034 0.000 1.129 37 W HN -0.013 nan 8.180 nan 0.000 0.566 38 T N -1.776 112.757 114.554 -0.034 0.000 3.051 38 T HA -0.150 4.201 4.350 0.001 0.000 0.269 38 T C 1.556 176.418 174.700 0.271 0.000 1.127 38 T CA 1.422 63.612 62.100 0.149 0.000 1.107 38 T CB -0.508 68.414 68.868 0.091 0.000 0.898 38 T HN 0.484 nan 8.240 nan 0.000 0.517 39 Q N 1.072 120.967 119.800 0.158 0.000 2.291 39 Q HA -0.122 4.219 4.340 0.001 0.000 0.206 39 Q C 2.564 178.579 176.000 0.025 0.000 0.976 39 Q CA 1.229 57.134 55.803 0.170 0.000 0.875 39 Q CB -0.302 28.492 28.738 0.092 0.000 0.927 39 Q HN 0.775 nan 8.270 nan 0.000 0.450 40 R N 0.036 120.458 120.500 -0.131 0.000 2.154 40 R HA -0.191 4.150 4.340 0.001 0.000 0.248 40 R C 1.177 177.156 176.300 -0.535 0.000 1.155 40 R CA 1.841 57.725 56.100 -0.361 0.000 0.979 40 R CB -0.582 29.407 30.300 -0.520 0.000 0.869 40 R HN 0.202 nan 8.270 nan 0.000 0.452 41 F N -0.440 119.268 119.950 -0.404 0.000 2.743 41 F HA 0.196 4.723 4.527 0.001 0.000 0.297 41 F C 0.670 175.872 175.800 -0.996 0.000 1.131 41 F CA 0.141 57.692 58.000 -0.749 0.000 1.426 41 F CB 0.225 38.539 39.000 -1.144 0.000 1.116 41 F HN -0.101 nan 8.300 nan 0.000 0.583 42 F N -0.211 119.627 119.950 -0.186 0.000 2.855 42 F HA 0.250 4.777 4.527 0.001 0.000 0.317 42 F C 1.385 177.050 175.800 -0.225 0.000 1.169 42 F CA -0.891 56.790 58.000 -0.532 0.000 1.299 42 F CB -0.774 37.782 39.000 -0.741 0.000 0.962 42 F HN -0.041 nan 8.300 nan 0.000 0.506 43 E N 0.168 120.362 120.200 -0.010 0.000 2.265 43 E HA -0.165 4.185 4.350 0.001 0.000 0.196 43 E C 2.077 178.759 176.600 0.138 0.000 0.996 43 E CA 1.511 57.943 56.400 0.054 0.000 0.832 43 E CB 0.060 29.768 29.700 0.013 0.000 0.756 43 E HN 0.367 nan 8.360 nan 0.000 0.491 44 S N -0.464 115.369 115.700 0.221 0.000 2.558 44 S HA 0.015 4.486 4.470 0.001 0.000 0.217 44 S C 1.254 176.103 174.600 0.415 0.000 0.975 44 S CA -0.088 58.284 58.200 0.286 0.000 0.912 44 S CB -0.056 63.308 63.200 0.273 0.000 0.776 44 S HN 0.078 nan 8.310 nan 0.000 0.526 45 F N 2.672 122.690 119.950 0.112 0.000 2.710 45 F HA 0.414 4.942 4.527 0.001 0.000 0.298 45 F C 1.969 177.804 175.800 0.059 0.000 1.137 45 F CA -0.275 57.779 58.000 0.090 0.000 1.444 45 F CB -0.618 38.446 39.000 0.107 0.000 1.111 45 F HN 0.498 nan 8.300 nan 0.000 0.580 46 G N -0.152 108.792 108.800 0.240 0.000 2.709 46 G HA2 -0.249 3.711 3.960 0.001 0.000 0.228 46 G HA3 -0.249 3.711 3.960 0.001 0.000 0.228 46 G C -0.729 174.240 174.900 0.115 0.000 1.215 46 G CA -0.301 44.882 45.100 0.139 0.000 1.003 46 G HN 0.118 nan 8.290 nan 0.000 0.584 47 D N 1.784 122.236 120.400 0.086 0.000 2.342 47 D HA 0.451 5.091 4.640 0.001 0.000 0.260 47 D C 1.103 177.441 176.300 0.063 0.000 1.278 47 D CA 0.221 54.259 54.000 0.062 0.000 0.910 47 D CB -0.070 40.757 40.800 0.045 0.000 1.079 47 D HN 0.441 nan 8.370 nan 0.000 0.496 48 L N 2.934 124.191 121.223 0.057 0.000 3.288 48 L HA 0.090 4.430 4.340 0.001 0.000 0.293 48 L C 1.837 178.724 176.870 0.029 0.000 1.294 48 L CA -0.249 54.618 54.840 0.045 0.000 1.006 48 L CB 0.202 42.296 42.059 0.058 0.000 1.407 48 L HN 0.272 nan 8.230 nan 0.000 0.592 49 S N -0.964 114.751 115.700 0.025 0.000 2.356 49 S HA -0.080 4.390 4.470 0.001 0.000 0.223 49 S C 1.123 175.729 174.600 0.009 0.000 1.032 49 S CA 1.262 59.472 58.200 0.018 0.000 1.005 49 S CB -0.473 62.737 63.200 0.017 0.000 0.867 49 S HN 0.550 nan 8.310 nan 0.000 0.449 50 T N -2.578 111.979 114.554 0.005 0.000 2.907 50 T HA 0.593 4.944 4.350 0.001 0.000 0.290 50 T C -2.707 171.987 174.700 -0.011 0.000 1.066 50 T CA -1.960 60.137 62.100 -0.004 0.000 1.012 50 T CB 1.526 70.392 68.868 -0.004 0.000 1.184 50 T HN -0.172 nan 8.240 nan 0.000 0.522 51 P HA -0.046 nan 4.420 nan 0.000 0.215 51 P C 1.114 178.399 177.300 -0.025 0.000 1.157 51 P CA 0.964 64.045 63.100 -0.032 0.000 0.868 51 P CB -0.007 31.668 31.700 -0.042 0.000 0.788 52 D N -0.679 119.710 120.400 -0.019 0.000 2.133 52 D HA -0.175 4.465 4.640 0.001 0.000 0.195 52 D C 1.961 178.256 176.300 -0.008 0.000 0.997 52 D CA 1.780 55.771 54.000 -0.015 0.000 0.840 52 D CB -0.612 40.181 40.800 -0.012 0.000 0.947 52 D HN 0.068 nan 8.370 nan 0.000 0.452 53 A N 0.609 123.427 122.820 -0.003 0.000 1.873 53 A HA -0.129 4.191 4.320 0.001 0.000 0.215 53 A C 2.608 180.198 177.584 0.010 0.000 1.186 53 A CA 1.405 53.446 52.037 0.006 0.000 0.616 53 A CB -0.794 18.213 19.000 0.012 0.000 0.823 53 A HN 0.143 nan 8.150 nan 0.000 0.442 54 V N 0.382 120.298 119.914 0.003 0.000 2.255 54 V HA -0.335 3.785 4.120 0.001 0.000 0.247 54 V C 2.708 178.799 176.094 -0.004 0.000 1.051 54 V CA 2.158 64.459 62.300 0.002 0.000 1.018 54 V CB -0.832 30.982 31.823 -0.016 0.000 0.641 54 V HN 0.518 nan 8.190 nan 0.000 0.445 55 M N 0.666 120.257 119.600 -0.014 0.000 2.159 55 M HA -0.073 4.408 4.480 0.001 0.000 0.263 55 M C 2.198 178.492 176.300 -0.010 0.000 1.063 55 M CA 2.132 57.421 55.300 -0.018 0.000 1.110 55 M CB -1.693 30.892 32.600 -0.025 0.000 1.374 55 M HN 0.475 nan 8.290 nan 0.000 0.411 56 G N 0.078 108.876 108.800 -0.004 0.000 2.880 56 G HA2 -0.095 3.865 3.960 0.001 0.000 0.209 56 G HA3 -0.095 3.865 3.960 0.001 0.000 0.209 56 G C 0.665 175.567 174.900 0.005 0.000 1.157 56 G CA -0.210 44.889 45.100 -0.002 0.000 0.779 56 G HN 0.405 nan 8.290 nan 0.000 0.539 57 N N 1.493 120.202 118.700 0.015 0.000 2.452 57 N HA 0.094 4.834 4.740 0.001 0.000 0.266 57 N C -1.055 174.464 175.510 0.015 0.000 1.175 57 N CA -1.692 51.375 53.050 0.027 0.000 0.945 57 N CB 2.101 40.623 38.487 0.058 0.000 1.063 57 N HN -0.021 nan 8.380 nan 0.000 0.472 58 P HA -0.140 nan 4.420 nan 0.000 0.220 58 P C 0.698 177.965 177.300 -0.055 0.000 1.148 58 P CA 1.117 64.202 63.100 -0.025 0.000 0.803 58 P CB 0.464 32.147 31.700 -0.029 0.000 0.782 59 K N -0.125 120.220 120.400 -0.092 0.000 2.097 59 K HA -0.014 4.307 4.320 0.001 0.000 0.205 59 K C 2.216 178.759 176.600 -0.095 0.000 1.050 59 K CA 0.725 56.837 56.287 -0.291 0.000 0.938 59 K CB -1.288 30.917 32.500 -0.492 0.000 0.718 59 K HN 0.123 nan 8.250 nan 0.000 0.442 60 V N 2.004 121.993 119.914 0.125 0.000 2.270 60 V HA -0.249 3.871 4.120 0.001 0.000 0.245 60 V C 2.168 178.308 176.094 0.076 0.000 1.043 60 V CA 1.807 64.202 62.300 0.159 0.000 1.014 60 V CB -0.422 31.442 31.823 0.069 0.000 0.645 60 V HN 0.329 nan 8.190 nan 0.000 0.447 61 K N 0.843 121.261 120.400 0.029 0.000 2.057 61 K HA -0.099 4.222 4.320 0.001 0.000 0.207 61 K C 2.253 178.863 176.600 0.016 0.000 1.049 61 K CA 1.540 57.832 56.287 0.009 0.000 0.931 61 K CB -0.502 31.996 32.500 -0.003 0.000 0.714 61 K HN 0.455 nan 8.250 nan 0.000 0.440 62 A N 0.961 123.788 122.820 0.010 0.000 1.969 62 A HA -0.199 4.121 4.320 0.001 0.000 0.218 62 A C 1.979 179.610 177.584 0.078 0.000 1.169 62 A CA 1.648 53.695 52.037 0.017 0.000 0.635 62 A CB -0.629 18.356 19.000 -0.025 0.000 0.810 62 A HN 0.339 nan 8.150 nan 0.000 0.445 63 H N -0.270 118.821 119.070 0.034 0.000 2.357 63 H HA 0.023 4.579 4.556 0.001 0.000 0.301 63 H C 2.232 177.611 175.328 0.085 0.000 1.082 63 H CA 1.587 57.709 56.048 0.124 0.000 1.342 63 H CB -0.649 29.289 29.762 0.293 0.000 1.389 63 H HN 0.329 nan 8.280 nan 0.000 0.511 64 G N 0.916 109.709 108.800 -0.010 0.000 2.469 64 G HA2 -0.379 3.582 3.960 0.001 0.000 0.219 64 G HA3 -0.379 3.582 3.960 0.001 0.000 0.219 64 G C 1.637 176.508 174.900 -0.049 0.000 1.150 64 G CA 1.389 46.452 45.100 -0.062 0.000 0.763 64 G HN 0.639 nan 8.290 nan 0.000 0.561 65 K N 0.463 120.854 120.400 -0.014 0.000 2.097 65 K HA 0.063 4.384 4.320 0.001 0.000 0.205 65 K C 2.253 178.869 176.600 0.026 0.000 1.050 65 K CA 1.287 57.582 56.287 0.014 0.000 0.938 65 K CB -0.207 32.305 32.500 0.020 0.000 0.718 65 K HN 0.224 nan 8.250 nan 0.000 0.442 66 K N 1.087 121.488 120.400 0.002 0.000 2.025 66 K HA -0.038 4.283 4.320 0.001 0.000 0.207 66 K C 2.144 178.757 176.600 0.021 0.000 1.049 66 K CA 1.244 57.547 56.287 0.027 0.000 0.933 66 K CB -0.208 32.320 32.500 0.046 0.000 0.714 66 K HN -0.065 nan 8.250 nan 0.000 0.438 67 V N 1.916 121.774 119.914 -0.093 0.000 2.255 67 V HA -0.242 3.879 4.120 0.001 0.000 0.247 67 V C 2.199 178.345 176.094 0.086 0.000 1.051 67 V CA 1.611 63.885 62.300 -0.043 0.000 1.018 67 V CB -0.337 31.387 31.823 -0.166 0.000 0.641 67 V HN 0.343 nan 8.190 nan 0.000 0.445 68 L N 0.062 121.333 121.223 0.081 0.000 2.201 68 L HA -0.056 4.284 4.340 0.001 0.000 0.212 68 L C 2.439 179.505 176.870 0.328 0.000 1.105 68 L CA 1.503 56.469 54.840 0.211 0.000 0.775 68 L CB -0.902 41.249 42.059 0.155 0.000 0.913 68 L HN 0.508 nan 8.230 nan 0.000 0.440 69 G N -0.751 108.178 108.800 0.216 0.000 2.408 69 G HA2 -0.235 3.725 3.960 0.001 0.000 0.217 69 G HA3 -0.235 3.725 3.960 0.001 0.000 0.217 69 G C 1.666 176.698 174.900 0.221 0.000 1.150 69 G CA 0.725 45.954 45.100 0.215 0.000 0.776 69 G HN 0.491 nan 8.290 nan 0.000 0.542 70 A N 0.189 123.143 122.820 0.223 0.000 1.968 70 A HA 0.196 4.517 4.320 0.001 0.000 0.217 70 A C 2.077 179.856 177.584 0.324 0.000 1.169 70 A CA 1.211 53.391 52.037 0.239 0.000 0.638 70 A CB -0.434 18.737 19.000 0.286 0.000 0.812 70 A HN 0.369 nan 8.150 nan 0.000 0.446 71 F N 0.773 120.829 119.950 0.177 0.000 2.075 71 F HA -0.161 4.366 4.527 0.001 0.000 0.297 71 F C 2.704 178.510 175.800 0.010 0.000 1.113 71 F CA 1.939 59.999 58.000 0.100 0.000 1.218 71 F CB -0.473 38.536 39.000 0.015 0.000 0.984 71 F HN 0.228 nan 8.300 nan 0.000 0.472 72 S N 0.070 115.935 115.700 0.276 0.000 2.365 72 S HA -0.244 4.227 4.470 0.001 0.000 0.225 72 S C 1.833 176.429 174.600 -0.006 0.000 1.039 72 S CA 1.956 60.276 58.200 0.201 0.000 1.033 72 S CB -0.698 62.904 63.200 0.671 0.000 0.887 72 S HN 0.514 nan 8.310 nan 0.000 0.447 73 D N 0.552 120.984 120.400 0.053 0.000 2.144 73 D HA -0.042 4.599 4.640 0.001 0.000 0.199 73 D C 2.063 178.310 176.300 -0.089 0.000 0.984 73 D CA 1.281 55.279 54.000 -0.003 0.000 0.834 73 D CB -0.996 39.820 40.800 0.027 0.000 0.955 73 D HN 0.559 nan 8.370 nan 0.000 0.465 74 G N 0.513 109.243 108.800 -0.118 0.000 2.471 74 G HA2 -0.156 3.805 3.960 0.001 0.000 0.219 74 G HA3 -0.156 3.805 3.960 0.001 0.000 0.219 74 G C 1.695 176.454 174.900 -0.235 0.000 1.125 74 G CA 0.035 45.056 45.100 -0.131 0.000 0.775 74 G HN 0.261 nan 8.290 nan 0.000 0.548 75 L N 0.476 121.467 121.223 -0.388 0.000 2.362 75 L HA 0.064 4.405 4.340 0.001 0.000 0.219 75 L C 3.005 179.684 176.870 -0.318 0.000 1.134 75 L CA 0.585 55.172 54.840 -0.422 0.000 0.807 75 L CB -0.050 41.669 42.059 -0.566 0.000 0.927 75 L HN 0.290 nan 8.230 nan 0.000 0.447 76 A N -1.370 121.238 122.820 -0.354 0.000 2.208 76 A HA -0.041 4.279 4.320 0.001 0.000 0.209 76 A C 0.469 177.567 177.584 -0.811 0.000 1.161 76 A CA 0.530 52.257 52.037 -0.517 0.000 0.782 76 A CB -0.507 18.149 19.000 -0.574 0.000 0.816 76 A HN 0.533 nan 8.150 nan 0.000 0.477 77 H N -1.275 117.709 119.070 -0.144 0.000 2.716 77 H HA 0.362 4.919 4.556 0.001 0.000 0.230 77 H C 0.695 175.951 175.328 -0.120 0.000 1.401 77 H CA -0.404 55.568 56.048 -0.127 0.000 1.168 77 H CB 0.091 29.769 29.762 -0.141 0.000 1.935 77 H HN 0.200 nan 8.280 nan 0.000 0.538 78 L N -0.269 120.903 121.223 -0.085 0.000 2.191 78 L HA -0.142 4.198 4.340 0.001 0.000 0.212 78 L C 1.142 177.983 176.870 -0.048 0.000 1.103 78 L CA 1.214 55.998 54.840 -0.095 0.000 0.769 78 L CB 0.076 42.046 42.059 -0.148 0.000 0.908 78 L HN 0.398 nan 8.230 nan 0.000 0.438 79 D N -0.555 119.830 120.400 -0.026 0.000 2.363 79 D HA -0.072 4.569 4.640 0.001 0.000 0.220 79 D C 0.605 176.903 176.300 -0.003 0.000 0.994 79 D CA 0.699 54.692 54.000 -0.011 0.000 0.890 79 D CB -0.010 40.785 40.800 -0.008 0.000 0.906 79 D HN 0.176 nan 8.370 nan 0.000 0.530 80 N N -0.268 118.436 118.700 0.006 0.000 2.639 80 N HA 0.093 4.833 4.740 0.001 0.000 0.265 80 N C 0.376 175.874 175.510 -0.021 0.000 1.689 80 N CA 0.010 53.049 53.050 -0.019 0.000 0.813 80 N CB -0.089 38.374 38.487 -0.040 0.000 1.353 80 N HN -0.135 nan 8.380 nan 0.000 0.510 81 L N 0.110 121.340 121.223 0.012 0.000 2.093 81 L HA 0.014 4.354 4.340 0.001 0.000 0.208 81 L C 2.098 179.033 176.870 0.107 0.000 1.085 81 L CA 0.959 55.863 54.840 0.107 0.000 0.755 81 L CB -0.127 42.002 42.059 0.116 0.000 0.904 81 L HN 0.291 nan 8.230 nan 0.000 0.435 82 K N 0.232 120.609 120.400 -0.038 0.000 2.057 82 K HA -0.120 4.201 4.320 0.001 0.000 0.207 82 K C 2.180 178.712 176.600 -0.115 0.000 1.049 82 K CA 1.349 57.506 56.287 -0.216 0.000 0.931 82 K CB -0.501 31.743 32.500 -0.426 0.000 0.714 82 K HN 0.388 nan 8.250 nan 0.000 0.440 83 G N 0.422 109.170 108.800 -0.085 0.000 2.433 83 G HA2 -0.256 3.705 3.960 0.001 0.000 0.216 83 G HA3 -0.256 3.705 3.960 0.001 0.000 0.216 83 G C 1.470 176.312 174.900 -0.096 0.000 1.186 83 G CA 1.439 46.500 45.100 -0.064 0.000 0.779 83 G HN 0.231 nan 8.290 nan 0.000 0.543 84 T N 0.920 115.357 114.554 -0.194 0.000 2.699 84 T HA -0.115 4.235 4.350 0.001 0.000 0.268 84 T C 1.792 176.209 174.700 -0.472 0.000 1.036 84 T CA 1.215 63.071 62.100 -0.408 0.000 1.147 84 T CB -0.279 68.255 68.868 -0.556 0.000 0.862 84 T HN 0.231 nan 8.240 nan 0.000 0.446 85 F N 0.574 120.523 119.950 -0.000 0.000 2.727 85 F HA 0.522 5.050 4.527 0.001 0.000 0.302 85 F C 2.146 178.014 175.800 0.113 0.000 1.097 85 F CA -0.660 57.359 58.000 0.032 0.000 1.330 85 F CB -0.639 38.357 39.000 -0.007 0.000 1.084 85 F HN 0.076 nan 8.300 nan 0.000 0.578 86 A N 0.174 123.181 122.820 0.311 0.000 1.903 86 A HA -0.264 4.057 4.320 0.001 0.000 0.219 86 A C 2.309 179.941 177.584 0.080 0.000 1.191 86 A CA 2.763 54.968 52.037 0.280 0.000 0.638 86 A CB -1.262 17.877 19.000 0.233 0.000 0.823 86 A HN 0.328 nan 8.150 nan 0.000 0.451 87 T N 0.091 114.686 114.554 0.069 0.000 2.777 87 T HA -0.034 4.317 4.350 0.001 0.000 0.266 87 T C 1.799 176.546 174.700 0.079 0.000 1.040 87 T CA 1.351 63.476 62.100 0.042 0.000 1.141 87 T CB -0.323 68.557 68.868 0.021 0.000 0.868 87 T HN 0.350 nan 8.240 nan 0.000 0.444 88 L N 0.856 122.171 121.223 0.153 0.000 2.141 88 L HA -0.071 4.269 4.340 0.001 0.000 0.209 88 L C 2.854 179.901 176.870 0.294 0.000 1.094 88 L CA 0.754 55.749 54.840 0.258 0.000 0.763 88 L CB -0.460 41.793 42.059 0.324 0.000 0.908 88 L HN 0.293 nan 8.230 nan 0.000 0.437 89 S N -0.043 115.755 115.700 0.163 0.000 2.348 89 S HA -0.220 4.251 4.470 0.001 0.000 0.221 89 S C 1.816 176.403 174.600 -0.021 0.000 1.033 89 S CA 1.544 59.806 58.200 0.105 0.000 1.010 89 S CB -0.089 63.103 63.200 -0.013 0.000 0.891 89 S HN 0.431 nan 8.310 nan 0.000 0.442 90 E N 0.460 120.609 120.200 -0.084 0.000 2.070 90 E HA -0.205 4.145 4.350 0.001 0.000 0.197 90 E C 2.162 178.685 176.600 -0.128 0.000 1.004 90 E CA 1.545 57.853 56.400 -0.154 0.000 0.805 90 E CB -0.417 29.218 29.700 -0.108 0.000 0.744 90 E HN 0.496 nan 8.360 nan 0.000 0.451 91 L N 0.700 121.900 121.223 -0.038 0.000 2.042 91 L HA -0.197 4.144 4.340 0.001 0.000 0.210 91 L C 1.981 178.766 176.870 -0.142 0.000 1.076 91 L CA 2.032 56.822 54.840 -0.083 0.000 0.749 91 L CB -0.501 41.527 42.059 -0.052 0.000 0.893 91 L HN 0.073 nan 8.230 nan 0.000 0.432 92 H N -0.588 118.448 119.070 -0.057 0.000 2.423 92 H HA 0.077 4.634 4.556 0.001 0.000 0.297 92 H C 2.109 177.339 175.328 -0.163 0.000 1.075 92 H CA 1.433 57.486 56.048 0.008 0.000 1.342 92 H CB -0.184 29.772 29.762 0.324 0.000 1.395 92 H HN 0.553 nan 8.280 nan 0.000 0.530 93 A N 0.144 122.718 122.820 -0.410 0.000 1.911 93 A HA -0.067 4.254 4.320 0.001 0.000 0.212 93 A C 1.643 179.036 177.584 -0.319 0.000 1.189 93 A CA 1.361 52.903 52.037 -0.825 0.000 0.639 93 A CB 0.134 18.362 19.000 -1.287 0.000 0.839 93 A HN 0.241 nan 8.150 nan 0.000 0.449 94 D N -0.500 119.731 120.400 -0.281 0.000 2.201 94 D HA -0.005 4.636 4.640 0.001 0.000 0.209 94 D C 1.697 177.908 176.300 -0.149 0.000 0.961 94 D CA 0.907 54.829 54.000 -0.130 0.000 0.861 94 D CB 0.049 40.779 40.800 -0.116 0.000 0.997 94 D HN 0.245 nan 8.370 nan 0.000 0.486 95 K N 0.121 120.352 120.400 -0.282 0.000 2.262 95 K HA 0.223 4.544 4.320 0.001 0.000 0.200 95 K C 2.282 178.495 176.600 -0.645 0.000 1.058 95 K CA 0.054 56.140 56.287 -0.335 0.000 0.974 95 K CB 0.159 32.560 32.500 -0.166 0.000 0.910 95 K HN 0.136 nan 8.250 nan 0.000 0.484 96 L N 0.600 121.504 121.223 -0.530 0.000 2.209 96 L HA 0.016 4.356 4.340 0.001 0.000 0.207 96 L C -0.214 176.434 176.870 -0.370 0.000 1.094 96 L CA 0.403 55.008 54.840 -0.392 0.000 0.790 96 L CB -0.641 41.236 42.059 -0.304 0.000 0.932 96 L HN 0.328 nan 8.230 nan 0.000 0.447 97 H N -0.973 118.148 119.070 0.086 0.000 2.750 97 H HA -0.090 4.466 4.556 0.001 0.000 0.327 97 H C -0.571 174.930 175.328 0.288 0.000 1.199 97 H CA 0.055 56.200 56.048 0.161 0.000 1.149 97 H CB -2.251 27.596 29.762 0.142 0.000 1.543 97 H HN 0.049 nan 8.280 nan 0.000 0.427 98 V N 1.379 121.434 119.914 0.235 0.000 2.394 98 V HA 0.097 4.217 4.120 0.001 0.000 0.282 98 V C 0.896 177.049 176.094 0.099 0.000 1.031 98 V CA -0.702 61.630 62.300 0.053 0.000 0.881 98 V CB 2.055 33.754 31.823 -0.207 0.000 0.982 98 V HN 0.364 nan 8.190 nan 0.000 0.451 99 D N 7.436 127.891 120.400 0.091 0.000 2.417 99 D HA 0.132 4.773 4.640 0.001 0.000 0.250 99 D C -1.514 174.504 176.300 -0.471 0.000 1.166 99 D CA -1.817 52.133 54.000 -0.082 0.000 0.881 99 D CB 1.828 42.637 40.800 0.016 0.000 1.164 99 D HN 0.224 nan 8.370 nan 0.000 0.467 100 P HA -0.150 nan 4.420 nan 0.000 0.224 100 P C 0.899 177.869 177.300 -0.551 0.000 1.142 100 P CA 0.700 63.262 63.100 -0.897 0.000 0.778 100 P CB 0.322 31.645 31.700 -0.628 0.000 0.764 101 E N 0.451 120.447 120.200 -0.342 0.000 2.110 101 E HA -0.175 4.176 4.350 0.001 0.000 0.193 101 E C 1.768 178.259 176.600 -0.181 0.000 0.988 101 E CA 1.277 57.571 56.400 -0.176 0.000 0.804 101 E CB -1.008 28.647 29.700 -0.076 0.000 0.745 101 E HN 0.200 nan 8.360 nan 0.000 0.458 102 N N -0.199 118.346 118.700 -0.259 0.000 2.205 102 N HA -0.159 4.581 4.740 0.001 0.000 0.186 102 N C 1.542 176.987 175.510 -0.108 0.000 1.015 102 N CA 1.179 54.120 53.050 -0.182 0.000 0.862 102 N CB -0.333 38.039 38.487 -0.192 0.000 0.986 102 N HN 0.229 nan 8.380 nan 0.000 0.429 103 F N 1.676 121.578 119.950 -0.080 0.000 2.171 103 F HA -0.044 4.483 4.527 0.001 0.000 0.300 103 F C 2.448 178.201 175.800 -0.079 0.000 1.090 103 F CA 0.691 58.632 58.000 -0.099 0.000 1.293 103 F CB -0.763 38.154 39.000 -0.138 0.000 1.013 103 F HN -0.028 nan 8.300 nan 0.000 0.486 104 R N 0.161 120.697 120.500 0.059 0.000 2.090 104 R HA -0.028 4.313 4.340 0.001 0.000 0.228 104 R C 2.282 178.568 176.300 -0.023 0.000 1.110 104 R CA 0.967 57.077 56.100 0.017 0.000 0.973 104 R CB -0.724 29.571 30.300 -0.008 0.000 0.869 104 R HN 0.326 nan 8.270 nan 0.000 0.440 105 L N 0.564 121.736 121.223 -0.085 0.000 2.017 105 L HA -0.198 4.142 4.340 0.001 0.000 0.208 105 L C 2.451 179.292 176.870 -0.048 0.000 1.073 105 L CA 0.810 55.540 54.840 -0.184 0.000 0.745 105 L CB -0.468 41.380 42.059 -0.352 0.000 0.894 105 L HN 0.159 nan 8.230 nan 0.000 0.432 106 L N 0.418 121.643 121.223 0.003 0.000 2.046 106 L HA -0.096 4.244 4.340 0.001 0.000 0.208 106 L C 2.380 179.249 176.870 -0.002 0.000 1.077 106 L CA 2.110 56.963 54.840 0.021 0.000 0.747 106 L CB -1.156 40.932 42.059 0.048 0.000 0.896 106 L HN 0.158 nan 8.230 nan 0.000 0.432 107 G N -0.935 107.873 108.800 0.014 0.000 2.442 107 G HA2 -0.303 3.658 3.960 0.001 0.000 0.219 107 G HA3 -0.303 3.658 3.960 0.001 0.000 0.219 107 G C 1.443 176.367 174.900 0.041 0.000 1.141 107 G CA 0.862 45.975 45.100 0.022 0.000 0.763 107 G HN 0.447 nan 8.290 nan 0.000 0.554 108 N N -0.072 118.656 118.700 0.045 0.000 2.376 108 N HA -0.015 4.725 4.740 0.001 0.000 0.177 108 N C 2.269 177.819 175.510 0.067 0.000 1.024 108 N CA 0.494 53.586 53.050 0.070 0.000 0.893 108 N CB -0.012 38.519 38.487 0.074 0.000 0.980 108 N HN 0.188 nan 8.380 nan 0.000 0.439 109 V N 1.225 121.176 119.914 0.062 0.000 2.379 109 V HA -0.128 3.992 4.120 0.001 0.000 0.245 109 V C 2.304 178.376 176.094 -0.037 0.000 1.044 109 V CA 0.794 63.115 62.300 0.035 0.000 1.036 109 V CB -0.420 31.436 31.823 0.055 0.000 0.664 109 V HN 0.171 nan 8.190 nan 0.000 0.453 110 L N 0.160 121.350 121.223 -0.056 0.000 1.989 110 L HA -0.150 4.191 4.340 0.001 0.000 0.211 110 L C 2.392 179.197 176.870 -0.110 0.000 1.071 110 L CA 2.024 56.798 54.840 -0.110 0.000 0.749 110 L CB -0.638 41.323 42.059 -0.163 0.000 0.890 110 L HN 0.133 nan 8.230 nan 0.000 0.431 111 V N 0.105 120.003 119.914 -0.027 0.000 2.343 111 V HA -0.234 3.886 4.120 0.001 0.000 0.247 111 V C 2.625 178.632 176.094 -0.144 0.000 1.051 111 V CA 1.771 64.062 62.300 -0.015 0.000 1.036 111 V CB -1.624 30.302 31.823 0.173 0.000 0.654 111 V HN 0.661 nan 8.190 nan 0.000 0.451 112 G N -0.233 108.525 108.800 -0.071 0.000 2.440 112 G HA2 -0.227 3.733 3.960 0.001 0.000 0.218 112 G HA3 -0.227 3.733 3.960 0.001 0.000 0.218 112 G C 1.672 176.488 174.900 -0.139 0.000 1.154 112 G CA 1.302 46.356 45.100 -0.077 0.000 0.767 112 G HN 0.395 nan 8.290 nan 0.000 0.552 113 V N 0.984 120.790 119.914 -0.179 0.000 2.343 113 V HA -0.119 4.001 4.120 0.001 0.000 0.247 113 V C 2.921 178.802 176.094 -0.355 0.000 1.051 113 V CA 1.488 63.646 62.300 -0.236 0.000 1.036 113 V CB -0.402 31.240 31.823 -0.300 0.000 0.654 113 V HN 0.359 nan 8.190 nan 0.000 0.451 114 L N 0.122 121.078 121.223 -0.445 0.000 2.083 114 L HA -0.138 4.203 4.340 0.001 0.000 0.209 114 L C 2.687 179.174 176.870 -0.638 0.000 1.083 114 L CA 1.551 56.070 54.840 -0.533 0.000 0.752 114 L CB -0.803 40.865 42.059 -0.651 0.000 0.899 114 L HN 0.355 nan 8.230 nan 0.000 0.433 115 A N -1.168 121.200 122.820 -0.755 0.000 1.929 115 A HA -0.234 4.087 4.320 0.001 0.000 0.216 115 A C 2.287 179.835 177.584 -0.060 0.000 1.176 115 A CA 1.282 53.084 52.037 -0.391 0.000 0.628 115 A CB -0.840 18.074 19.000 -0.144 0.000 0.816 115 A HN 0.488 nan 8.150 nan 0.000 0.444 116 H N -1.247 117.749 119.070 -0.123 0.000 2.389 116 H HA -0.130 4.427 4.556 0.001 0.000 0.299 116 H C 1.894 177.197 175.328 -0.041 0.000 1.081 116 H CA 1.793 57.815 56.048 -0.043 0.000 1.345 116 H CB -0.157 29.596 29.762 -0.015 0.000 1.393 116 H HN 0.715 nan 8.280 nan 0.000 0.520 117 H N -1.336 117.508 119.070 -0.377 0.000 2.363 117 H HA -0.085 4.472 4.556 0.001 0.000 0.301 117 H C 1.334 176.273 175.328 -0.649 0.000 1.074 117 H CA 1.119 56.796 56.048 -0.618 0.000 1.354 117 H CB 0.179 29.415 29.762 -0.876 0.000 1.397 117 H HN 0.327 nan 8.280 nan 0.000 0.516 118 F N 0.001 119.934 119.950 -0.029 0.000 2.721 118 F HA 0.203 4.730 4.527 0.001 0.000 0.301 118 F C 1.854 177.667 175.800 0.022 0.000 1.096 118 F CA 0.512 58.510 58.000 -0.004 0.000 1.308 118 F CB 0.105 39.129 39.000 0.040 0.000 1.086 118 F HN 0.212 nan 8.300 nan 0.000 0.587 119 G N 2.002 110.880 108.800 0.130 0.000 2.634 119 G HA2 -0.463 3.497 3.960 0.001 0.000 0.309 119 G HA3 -0.463 3.497 3.960 0.001 0.000 0.309 119 G C 1.448 176.453 174.900 0.175 0.000 1.265 119 G CA 0.815 45.981 45.100 0.110 0.000 0.998 119 G HN 0.459 nan 8.290 nan 0.000 0.551 120 K N 1.163 121.637 120.400 0.123 0.000 2.280 120 K HA -0.025 4.295 4.320 0.001 0.000 0.202 120 K C 1.941 178.617 176.600 0.126 0.000 1.047 120 K CA 2.145 58.500 56.287 0.114 0.000 0.942 120 K CB -0.219 32.324 32.500 0.072 0.000 0.739 120 K HN 0.701 nan 8.250 nan 0.000 0.457 121 E N 0.277 120.571 120.200 0.156 0.000 2.347 121 E HA -0.103 4.247 4.350 0.001 0.000 0.196 121 E C -0.010 176.689 176.600 0.163 0.000 1.008 121 E CA 0.274 56.749 56.400 0.125 0.000 0.852 121 E CB -0.114 29.648 29.700 0.102 0.000 0.783 121 E HN 0.257 nan 8.360 nan 0.000 0.505 122 F N 3.240 123.233 119.950 0.072 0.000 2.573 122 F HA 0.081 4.609 4.527 0.001 0.000 0.349 122 F C 0.608 176.443 175.800 0.058 0.000 1.213 122 F CA -0.651 57.388 58.000 0.065 0.000 1.300 122 F CB -0.326 38.737 39.000 0.105 0.000 1.661 122 F HN -0.185 nan 8.300 nan 0.000 0.616 123 T N 1.513 116.017 114.554 -0.083 0.000 2.698 123 T HA 0.244 4.595 4.350 0.001 0.000 0.295 123 T C -1.666 172.926 174.700 -0.181 0.000 1.007 123 T CA -1.332 60.722 62.100 -0.076 0.000 0.980 123 T CB 0.890 69.729 68.868 -0.048 0.000 1.036 123 T HN 0.169 nan 8.240 nan 0.000 0.526 124 P HA 0.054 nan 4.420 nan 0.000 0.216 124 P C -1.494 175.736 177.300 -0.117 0.000 1.153 124 P CA 1.028 64.071 63.100 -0.096 0.000 0.848 124 P CB -1.170 30.509 31.700 -0.035 0.000 0.787 125 P HA -0.076 nan 4.420 nan 0.000 0.219 125 P C 1.643 178.878 177.300 -0.109 0.000 1.150 125 P CA 0.927 63.979 63.100 -0.080 0.000 0.814 125 P CB -0.415 31.251 31.700 -0.056 0.000 0.787 126 V N 0.197 120.009 119.914 -0.171 0.000 2.358 126 V HA -0.258 3.863 4.120 0.001 0.000 0.246 126 V C 2.764 178.684 176.094 -0.289 0.000 1.047 126 V CA 1.933 64.116 62.300 -0.195 0.000 1.035 126 V CB -1.209 30.482 31.823 -0.220 0.000 0.658 126 V HN 0.196 nan 8.190 nan 0.000 0.452 127 Q N 0.137 119.593 119.800 -0.574 0.000 2.096 127 Q HA -0.227 4.114 4.340 0.001 0.000 0.204 127 Q C 2.200 178.172 176.000 -0.046 0.000 0.982 127 Q CA 2.120 57.672 55.803 -0.419 0.000 0.850 127 Q CB -0.278 28.269 28.738 -0.318 0.000 0.901 127 Q HN 0.615 nan 8.270 nan 0.000 0.422 128 A N 0.697 123.478 122.820 -0.065 0.000 1.933 128 A HA -0.071 4.249 4.320 0.001 0.000 0.218 128 A C 2.264 179.839 177.584 -0.015 0.000 1.175 128 A CA 1.624 53.649 52.037 -0.020 0.000 0.628 128 A CB -0.870 18.111 19.000 -0.031 0.000 0.814 128 A HN 0.575 nan 8.150 nan 0.000 0.444 129 A N -1.679 121.123 122.820 -0.030 0.000 1.897 129 A HA -0.024 4.297 4.320 0.001 0.000 0.215 129 A C 2.065 179.601 177.584 -0.080 0.000 1.181 129 A CA 1.386 53.375 52.037 -0.079 0.000 0.620 129 A CB -0.757 18.181 19.000 -0.104 0.000 0.821 129 A HN 0.544 nan 8.150 nan 0.000 0.443 130 Y N 0.456 120.771 120.300 0.025 0.000 2.352 130 Y HA -0.176 4.374 4.550 0.001 0.000 0.292 130 Y C 2.789 178.754 175.900 0.109 0.000 1.136 130 Y CA 1.580 59.755 58.100 0.125 0.000 1.227 130 Y CB 0.017 38.648 38.460 0.285 0.000 0.991 130 Y HN 0.341 nan 8.280 nan 0.000 0.545 131 Q N 0.374 120.291 119.800 0.196 0.000 2.084 131 Q HA -0.190 4.150 4.340 0.001 0.000 0.202 131 Q C 2.008 178.040 176.000 0.054 0.000 0.978 131 Q CA 1.411 57.290 55.803 0.127 0.000 0.844 131 Q CB -0.273 28.523 28.738 0.096 0.000 0.898 131 Q HN 0.486 nan 8.270 nan 0.000 0.426 132 K N 0.030 120.425 120.400 -0.008 0.000 2.097 132 K HA -0.075 4.246 4.320 0.001 0.000 0.205 132 K C 2.210 178.769 176.600 -0.067 0.000 1.050 132 K CA 1.037 57.283 56.287 -0.067 0.000 0.938 132 K CB -0.056 32.350 32.500 -0.158 0.000 0.718 132 K HN -0.041 nan 8.250 nan 0.000 0.442 133 V N 1.328 121.195 119.914 -0.078 0.000 2.358 133 V HA -0.229 3.891 4.120 0.001 0.000 0.246 133 V C 2.341 178.438 176.094 0.007 0.000 1.047 133 V CA 1.888 64.132 62.300 -0.095 0.000 1.035 133 V CB -0.446 31.260 31.823 -0.196 0.000 0.658 133 V HN 0.261 nan 8.190 nan 0.000 0.452 134 V N -0.676 119.308 119.914 0.115 0.000 2.427 134 V HA -0.127 3.994 4.120 0.001 0.000 0.248 134 V C 2.446 178.582 176.094 0.069 0.000 1.051 134 V CA 1.929 64.325 62.300 0.158 0.000 1.048 134 V CB -1.340 30.592 31.823 0.182 0.000 0.666 134 V HN 0.378 nan 8.190 nan 0.000 0.456 135 A N 1.264 124.111 122.820 0.045 0.000 1.930 135 A HA 0.117 4.437 4.320 0.001 0.000 0.217 135 A C 2.375 179.962 177.584 0.005 0.000 1.175 135 A CA 1.757 53.811 52.037 0.029 0.000 0.627 135 A CB -1.411 17.607 19.000 0.029 0.000 0.815 135 A HN 0.701 nan 8.150 nan 0.000 0.443 136 G N -0.663 108.129 108.800 -0.015 0.000 2.402 136 G HA2 -0.066 3.895 3.960 0.001 0.000 0.216 136 G HA3 -0.066 3.895 3.960 0.001 0.000 0.216 136 G C 1.487 176.345 174.900 -0.070 0.000 1.162 136 G CA 1.198 46.277 45.100 -0.034 0.000 0.777 136 G HN 0.295 nan 8.290 nan 0.000 0.539 137 V N 1.396 121.244 119.914 -0.111 0.000 2.323 137 V HA -0.054 4.066 4.120 0.001 0.000 0.244 137 V C 3.309 179.237 176.094 -0.276 0.000 1.041 137 V CA 1.899 64.036 62.300 -0.271 0.000 1.025 137 V CB -0.687 30.986 31.823 -0.250 0.000 0.656 137 V HN 0.453 nan 8.190 nan 0.000 0.451 138 A N 0.516 123.264 122.820 -0.120 0.000 1.902 138 A HA -0.236 4.084 4.320 0.001 0.000 0.217 138 A C 2.034 179.621 177.584 0.005 0.000 1.181 138 A CA 2.154 54.176 52.037 -0.025 0.000 0.623 138 A CB -0.670 18.375 19.000 0.075 0.000 0.818 138 A HN 0.597 nan 8.150 nan 0.000 0.443 139 N N 0.478 119.177 118.700 -0.002 0.000 2.142 139 N HA -0.064 4.677 4.740 0.001 0.000 0.186 139 N C 1.865 177.402 175.510 0.044 0.000 1.023 139 N CA 1.600 54.666 53.050 0.028 0.000 0.852 139 N CB -0.657 37.842 38.487 0.020 0.000 0.998 139 N HN 0.460 nan 8.380 nan 0.000 0.424 140 A N 1.128 123.943 122.820 -0.008 0.000 1.902 140 A HA -0.048 4.273 4.320 0.001 0.000 0.217 140 A C 2.324 180.011 177.584 0.171 0.000 1.181 140 A CA 0.955 53.024 52.037 0.053 0.000 0.623 140 A CB -0.788 18.247 19.000 0.059 0.000 0.818 140 A HN 0.222 nan 8.150 nan 0.000 0.443 141 L N -0.948 120.233 121.223 -0.070 0.000 2.131 141 L HA -0.159 4.182 4.340 0.001 0.000 0.210 141 L C 2.785 179.787 176.870 0.220 0.000 1.092 141 L CA 1.013 55.776 54.840 -0.128 0.000 0.759 141 L CB -0.339 41.207 42.059 -0.855 0.000 0.903 141 L HN 0.428 nan 8.230 nan 0.000 0.435 142 A N -1.023 121.927 122.820 0.217 0.000 2.238 142 A HA -0.126 4.194 4.320 0.001 0.000 0.208 142 A C 2.121 179.887 177.584 0.304 0.000 1.177 142 A CA 0.400 52.536 52.037 0.167 0.000 0.804 142 A CB -0.826 18.161 19.000 -0.020 0.000 0.823 142 A HN 0.601 nan 8.150 nan 0.000 0.482 143 H N -0.025 119.161 119.070 0.195 0.000 2.352 143 H HA -0.022 4.534 4.556 0.001 0.000 0.299 143 H C 0.565 175.997 175.328 0.173 0.000 1.097 143 H CA 1.616 57.755 56.048 0.152 0.000 1.311 143 H CB -0.094 29.731 29.762 0.105 0.000 1.377 143 H HN 0.215 nan 8.280 nan 0.000 0.504 144 K N 0.794 121.129 120.400 -0.108 0.000 2.437 144 K HA 0.030 4.351 4.320 0.001 0.000 0.198 144 K C -0.567 175.946 176.600 -0.146 0.000 1.024 144 K CA -0.274 55.886 56.287 -0.211 0.000 1.148 144 K CB -0.218 32.042 32.500 -0.399 0.000 0.860 144 K HN 0.293 nan 8.250 nan 0.000 0.515 145 Y N 2.504 122.758 120.300 -0.077 0.000 2.480 145 Y HA 0.018 4.568 4.550 0.001 0.000 0.341 145 Y C 1.261 177.186 175.900 0.041 0.000 1.031 145 Y CA -0.146 57.925 58.100 -0.047 0.000 1.295 145 Y CB 0.078 38.553 38.460 0.025 0.000 1.162 145 Y HN 0.179 nan 8.280 nan 0.000 0.523 146 H N 0.000 119.141 119.070 0.118 0.000 2.539 146 H HA 0.000 4.556 4.556 0.001 0.000 0.296 146 H CA 0.000 56.097 56.048 0.082 0.000 1.023 146 H CB 0.000 29.788 29.762 0.043 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496