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 2pgh_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLSAEEKEA VLGLWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLSN DATA SEQUENCE ADAVMGNPKV KAHGKKVLQS FSDGLKHLDN LKGTFAKLSE LHCDQLHVDP DATA SEQUENCE ENFRLLGNVI VVVLARRLGH DFNPDVQAAF 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 0.000 176.071 176.094 -0.038 0.000 1.182 1 V CA 0.000 62.275 62.300 -0.042 0.000 1.235 1 V CB 0.000 31.788 31.823 -0.058 0.000 1.184 2 H N 2.837 121.880 119.070 -0.045 0.000 3.092 2 H HA 0.507 5.051 4.556 -0.019 0.000 0.263 2 H C -1.113 174.195 175.328 -0.033 0.000 1.611 2 H CA -0.026 56.001 56.048 -0.034 0.000 1.457 2 H CB 0.099 29.845 29.762 -0.027 0.000 1.731 2 H HN 0.556 nan 8.280 nan 0.000 0.532 3 L N 4.330 125.433 121.223 -0.201 0.000 2.305 3 L HA 0.182 4.511 4.340 -0.019 0.000 0.284 3 L C 0.669 177.438 176.870 -0.169 0.000 1.013 3 L CA -0.659 54.117 54.840 -0.107 0.000 0.819 3 L CB 1.609 43.617 42.059 -0.085 0.000 1.227 3 L HN 0.499 nan 8.230 nan 0.000 0.417 4 S N 1.700 117.356 115.700 -0.072 0.000 2.614 4 S HA 0.333 4.791 4.470 -0.019 0.000 0.265 4 S C 1.282 175.861 174.600 -0.036 0.000 1.303 4 S CA -0.089 58.081 58.200 -0.049 0.000 1.000 4 S CB 1.654 64.875 63.200 0.036 0.000 0.935 4 S HN 0.691 nan 8.310 nan 0.000 0.551 5 A N 1.040 123.843 122.820 -0.028 0.000 1.903 5 A HA -0.185 4.124 4.320 -0.019 0.000 0.219 5 A C 2.018 179.600 177.584 -0.004 0.000 1.191 5 A CA 2.161 54.186 52.037 -0.019 0.000 0.638 5 A CB -1.208 17.785 19.000 -0.012 0.000 0.823 5 A HN 0.886 nan 8.150 nan 0.000 0.451 6 E N -0.156 120.048 120.200 0.006 0.000 2.028 6 E HA -0.113 4.226 4.350 -0.019 0.000 0.191 6 E C 1.980 178.592 176.600 0.020 0.000 0.988 6 E CA 1.360 57.768 56.400 0.015 0.000 0.799 6 E CB -0.358 29.352 29.700 0.017 0.000 0.755 6 E HN 0.739 nan 8.360 nan 0.000 0.447 7 E N 0.689 120.901 120.200 0.020 0.000 2.114 7 E HA -0.279 4.060 4.350 -0.019 0.000 0.199 7 E C 2.033 178.648 176.600 0.024 0.000 1.008 7 E CA 1.324 57.740 56.400 0.028 0.000 0.810 7 E CB -0.109 29.608 29.700 0.029 0.000 0.739 7 E HN 0.094 nan 8.360 nan 0.000 0.456 8 K N 0.883 121.284 120.400 0.002 0.000 2.057 8 K HA -0.214 4.095 4.320 -0.019 0.000 0.207 8 K C 2.141 178.752 176.600 0.018 0.000 1.049 8 K CA 1.450 57.733 56.287 -0.006 0.000 0.931 8 K CB 0.022 32.502 32.500 -0.032 0.000 0.714 8 K HN 0.049 nan 8.250 nan 0.000 0.440 9 E N -0.255 119.959 120.200 0.023 0.000 2.204 9 E HA -0.169 4.170 4.350 -0.019 0.000 0.194 9 E C 1.588 178.225 176.600 0.063 0.000 0.989 9 E CA 0.854 57.276 56.400 0.037 0.000 0.824 9 E CB 0.002 29.719 29.700 0.029 0.000 0.756 9 E HN 0.399 nan 8.360 nan 0.000 0.477 10 A N 0.945 123.806 122.820 0.069 0.000 1.854 10 A HA -0.116 4.193 4.320 -0.019 0.000 0.214 10 A C 2.461 180.139 177.584 0.157 0.000 1.192 10 A CA 1.584 53.679 52.037 0.097 0.000 0.611 10 A CB -1.110 17.940 19.000 0.083 0.000 0.832 10 A HN 0.314 nan 8.150 nan 0.000 0.442 11 V N -0.894 119.121 119.914 0.168 0.000 2.252 11 V HA -0.263 3.846 4.120 -0.019 0.000 0.249 11 V C 2.247 178.500 176.094 0.265 0.000 1.056 11 V CA 2.304 64.760 62.300 0.260 0.000 1.022 11 V CB -1.167 30.745 31.823 0.149 0.000 0.641 11 V HN 0.452 nan 8.190 nan 0.000 0.445 12 L N 1.010 122.326 121.223 0.155 0.000 2.275 12 L HA 0.089 4.418 4.340 -0.019 0.000 0.215 12 L C 2.806 179.787 176.870 0.185 0.000 1.119 12 L CA 1.242 56.177 54.840 0.158 0.000 0.790 12 L CB -1.210 40.893 42.059 0.074 0.000 0.919 12 L HN 0.548 nan 8.230 nan 0.000 0.443 13 G N -0.144 108.751 108.800 0.158 0.000 2.448 13 G HA2 -0.165 3.783 3.960 -0.019 0.000 0.218 13 G HA3 -0.165 3.783 3.960 -0.019 0.000 0.218 13 G C 1.530 176.530 174.900 0.167 0.000 1.135 13 G CA 0.039 45.220 45.100 0.135 0.000 0.784 13 G HN 0.184 nan 8.290 nan 0.000 0.543 14 L N -0.883 120.485 121.223 0.241 0.000 2.307 14 L HA 0.241 4.569 4.340 -0.019 0.000 0.211 14 L C 2.099 179.161 176.870 0.320 0.000 1.099 14 L CA 0.586 55.585 54.840 0.266 0.000 0.816 14 L CB -0.533 41.725 42.059 0.332 0.000 0.952 14 L HN 0.443 nan 8.230 nan 0.000 0.455 15 W N 0.711 122.094 121.300 0.138 0.000 2.402 15 W HA -0.112 4.537 4.660 -0.019 0.000 0.286 15 W C 1.880 178.444 176.519 0.074 0.000 1.221 15 W CA 0.966 58.388 57.345 0.128 0.000 1.257 15 W CB -0.010 29.546 29.460 0.159 0.000 1.120 15 W HN 0.306 nan 8.180 nan 0.000 0.551 16 G N 0.366 109.284 108.800 0.197 0.000 2.498 16 G HA2 -0.245 3.704 3.960 -0.019 0.000 0.219 16 G HA3 -0.245 3.704 3.960 -0.019 0.000 0.219 16 G C 1.399 176.301 174.900 0.004 0.000 1.119 16 G CA 0.530 45.680 45.100 0.084 0.000 0.766 16 G HN 0.220 nan 8.290 nan 0.000 0.552 17 K N -0.270 120.121 120.400 -0.015 0.000 2.374 17 K HA 0.218 4.527 4.320 -0.019 0.000 0.196 17 K C -0.127 176.389 176.600 -0.140 0.000 1.023 17 K CA -0.172 56.082 56.287 -0.054 0.000 1.103 17 K CB 1.249 33.737 32.500 -0.020 0.000 0.848 17 K HN 0.122 nan 8.250 nan 0.000 0.528 18 V N 2.670 122.434 119.914 -0.250 0.000 2.432 18 V HA 0.065 4.174 4.120 -0.019 0.000 0.275 18 V C 0.023 175.911 176.094 -0.345 0.000 1.043 18 V CA -0.859 61.199 62.300 -0.403 0.000 0.925 18 V CB 1.163 32.501 31.823 -0.808 0.000 0.985 18 V HN 0.261 nan 8.190 nan 0.000 0.466 19 N N 3.973 122.518 118.700 -0.259 0.000 2.406 19 N HA 0.146 4.875 4.740 -0.019 0.000 0.251 19 N C 0.794 176.179 175.510 -0.208 0.000 1.069 19 N CA -0.385 52.553 53.050 -0.187 0.000 0.947 19 N CB 1.742 40.150 38.487 -0.133 0.000 1.111 19 N HN 0.462 nan 8.380 nan 0.000 0.497 20 V N 4.320 124.122 119.914 -0.187 0.000 2.343 20 V HA -0.208 3.901 4.120 -0.019 0.000 0.247 20 V C 1.612 177.651 176.094 -0.092 0.000 1.051 20 V CA 1.740 63.952 62.300 -0.146 0.000 1.036 20 V CB -0.318 31.466 31.823 -0.064 0.000 0.654 20 V HN 0.746 nan 8.190 nan 0.000 0.451 21 D N -0.528 119.829 120.400 -0.072 0.000 2.106 21 D HA -0.246 4.383 4.640 -0.019 0.000 0.191 21 D C 2.067 178.327 176.300 -0.067 0.000 0.997 21 D CA 1.887 55.853 54.000 -0.055 0.000 0.834 21 D CB -0.028 40.744 40.800 -0.048 0.000 0.956 21 D HN 0.486 nan 8.370 nan 0.000 0.448 22 E N 0.570 120.719 120.200 -0.086 0.000 2.017 22 E HA -0.120 4.219 4.350 -0.019 0.000 0.193 22 E C 2.290 178.828 176.600 -0.103 0.000 0.997 22 E CA 0.545 56.891 56.400 -0.090 0.000 0.804 22 E CB -0.239 29.401 29.700 -0.099 0.000 0.757 22 E HN -0.024 nan 8.360 nan 0.000 0.448 23 V N 0.383 120.212 119.914 -0.141 0.000 2.219 23 V HA -0.301 3.808 4.120 -0.019 0.000 0.248 23 V C 2.338 178.367 176.094 -0.107 0.000 1.053 23 V CA 2.212 64.417 62.300 -0.157 0.000 1.009 23 V CB -1.370 30.308 31.823 -0.241 0.000 0.636 23 V HN 0.560 nan 8.190 nan 0.000 0.445 24 G N -0.419 108.331 108.800 -0.082 0.000 2.550 24 G HA2 -0.239 3.710 3.960 -0.019 0.000 0.222 24 G HA3 -0.239 3.710 3.960 -0.019 0.000 0.222 24 G C 1.479 176.365 174.900 -0.024 0.000 1.113 24 G CA 1.255 46.334 45.100 -0.036 0.000 0.748 24 G HN 0.669 nan 8.290 nan 0.000 0.585 25 G N -0.261 108.517 108.800 -0.037 0.000 2.453 25 G HA2 0.017 3.966 3.960 -0.019 0.000 0.215 25 G HA3 0.017 3.966 3.960 -0.019 0.000 0.215 25 G C 1.469 176.348 174.900 -0.035 0.000 1.147 25 G CA 0.902 45.985 45.100 -0.028 0.000 0.802 25 G HN 0.527 nan 8.290 nan 0.000 0.535 26 E N 0.363 120.532 120.200 -0.051 0.000 2.112 26 E HA 0.081 4.420 4.350 -0.019 0.000 0.190 26 E C 2.664 179.235 176.600 -0.049 0.000 0.979 26 E CA 0.758 57.125 56.400 -0.056 0.000 0.814 26 E CB -0.082 29.573 29.700 -0.074 0.000 0.762 26 E HN 0.303 nan 8.360 nan 0.000 0.460 27 A N 1.278 124.069 122.820 -0.047 0.000 1.841 27 A HA -0.149 4.160 4.320 -0.019 0.000 0.214 27 A C 2.142 179.730 177.584 0.006 0.000 1.195 27 A CA 1.180 53.200 52.037 -0.027 0.000 0.611 27 A CB -0.827 18.152 19.000 -0.034 0.000 0.835 27 A HN 0.366 nan 8.150 nan 0.000 0.443 28 L N -0.024 121.210 121.223 0.019 0.000 2.191 28 L HA -0.032 4.296 4.340 -0.019 0.000 0.212 28 L C 2.271 179.137 176.870 -0.007 0.000 1.103 28 L CA 1.818 56.679 54.840 0.036 0.000 0.769 28 L CB -0.451 41.642 42.059 0.057 0.000 0.908 28 L HN 0.357 nan 8.230 nan 0.000 0.438 29 G N -0.974 107.814 108.800 -0.021 0.000 2.394 29 G HA2 -0.197 3.752 3.960 -0.019 0.000 0.214 29 G HA3 -0.197 3.752 3.960 -0.019 0.000 0.214 29 G C 1.690 176.567 174.900 -0.038 0.000 1.176 29 G CA 0.463 45.543 45.100 -0.034 0.000 0.786 29 G HN 0.333 nan 8.290 nan 0.000 0.533 30 R N -0.530 119.947 120.500 -0.039 0.000 2.120 30 R HA 0.033 4.362 4.340 -0.019 0.000 0.234 30 R C 2.398 178.660 176.300 -0.064 0.000 1.123 30 R CA 0.796 56.860 56.100 -0.060 0.000 0.975 30 R CB -0.401 29.865 30.300 -0.058 0.000 0.866 30 R HN 0.360 nan 8.270 nan 0.000 0.446 31 L N 0.637 121.864 121.223 0.006 0.000 1.976 31 L HA -0.167 4.162 4.340 -0.019 0.000 0.209 31 L C 1.729 178.610 176.870 0.018 0.000 1.071 31 L CA 1.743 56.634 54.840 0.084 0.000 0.746 31 L CB -0.515 41.633 42.059 0.148 0.000 0.890 31 L HN 0.053 nan 8.230 nan 0.000 0.432 32 L N -0.995 120.236 121.223 0.014 0.000 2.263 32 L HA -0.184 4.145 4.340 -0.019 0.000 0.216 32 L C 2.280 179.117 176.870 -0.055 0.000 1.111 32 L CA 1.264 56.105 54.840 0.001 0.000 0.773 32 L CB -1.003 41.053 42.059 -0.006 0.000 0.906 32 L HN 0.182 nan 8.230 nan 0.000 0.439 33 V N -2.200 117.661 119.914 -0.088 0.000 2.374 33 V HA -0.105 4.004 4.120 -0.019 0.000 0.241 33 V C 2.250 178.225 176.094 -0.198 0.000 1.034 33 V CA 1.008 63.240 62.300 -0.113 0.000 1.037 33 V CB -0.181 31.583 31.823 -0.097 0.000 0.682 33 V HN 0.164 nan 8.190 nan 0.000 0.463 34 V N -1.184 118.531 119.914 -0.331 0.000 2.515 34 V HA -0.139 3.970 4.120 -0.019 0.000 0.250 34 V C 0.754 176.373 176.094 -0.791 0.000 1.058 34 V CA 1.382 63.313 62.300 -0.615 0.000 1.064 34 V CB -0.748 30.494 31.823 -0.969 0.000 0.675 34 V HN 0.620 nan 8.190 nan 0.000 0.461 35 Y N -1.179 118.917 120.300 -0.341 0.000 2.748 35 Y HA 0.413 4.952 4.550 -0.018 0.000 0.359 35 Y C -1.741 173.700 175.900 -0.765 0.000 1.030 35 Y CA -3.239 54.374 58.100 -0.813 0.000 1.169 35 Y CB 0.427 38.233 38.460 -1.091 0.000 1.127 35 Y HN 0.091 nan 8.280 nan 0.000 0.644 36 P HA -0.278 nan 4.420 nan 0.000 0.219 36 P C 1.549 178.843 177.300 -0.011 0.000 1.161 36 P CA 2.743 65.801 63.100 -0.070 0.000 0.909 36 P CB -0.067 31.668 31.700 0.059 0.000 0.793 37 W N 0.129 121.509 121.300 0.133 0.000 2.313 37 W HA -0.244 4.407 4.660 -0.015 0.000 0.293 37 W C 1.741 178.351 176.519 0.152 0.000 1.216 37 W CA 2.118 59.525 57.345 0.105 0.000 1.223 37 W CB -2.744 26.770 29.460 0.089 0.000 1.138 37 W HN -0.001 nan 8.180 nan 0.000 0.535 38 T N -1.422 112.996 114.554 -0.227 0.000 2.881 38 T HA -0.265 4.074 4.350 -0.019 0.000 0.270 38 T C 1.586 176.461 174.700 0.292 0.000 1.068 38 T CA 1.762 63.922 62.100 0.100 0.000 1.131 38 T CB -0.803 68.069 68.868 0.005 0.000 0.871 38 T HN 0.523 nan 8.240 nan 0.000 0.479 39 Q N 1.302 121.231 119.800 0.213 0.000 2.248 39 Q HA -0.207 4.122 4.340 -0.019 0.000 0.208 39 Q C 2.504 178.631 176.000 0.211 0.000 0.984 39 Q CA 1.808 57.778 55.803 0.279 0.000 0.875 39 Q CB -0.456 28.370 28.738 0.147 0.000 0.910 39 Q HN 0.810 nan 8.270 nan 0.000 0.433 40 R N 0.350 120.890 120.500 0.067 0.000 2.122 40 R HA -0.207 4.122 4.340 -0.019 0.000 0.236 40 R C 1.744 177.932 176.300 -0.187 0.000 1.129 40 R CA 2.168 58.202 56.100 -0.111 0.000 0.925 40 R CB -1.254 28.884 30.300 -0.270 0.000 0.850 40 R HN 0.131 nan 8.270 nan 0.000 0.431 41 F N 0.316 120.136 119.950 -0.217 0.000 2.323 41 F HA -0.139 4.377 4.527 -0.018 0.000 0.301 41 F C 1.399 176.852 175.800 -0.579 0.000 1.060 41 F CA 1.082 58.828 58.000 -0.423 0.000 1.398 41 F CB -0.246 38.387 39.000 -0.611 0.000 1.075 41 F HN -0.008 nan 8.300 nan 0.000 0.540 42 F N -1.328 118.603 119.950 -0.031 0.000 2.429 42 F HA 0.159 4.677 4.527 -0.015 0.000 0.245 42 F C 2.130 177.839 175.800 -0.151 0.000 1.048 42 F CA 0.360 58.199 58.000 -0.269 0.000 1.013 42 F CB -1.207 37.593 39.000 -0.332 0.000 1.141 42 F HN -0.134 nan 8.300 nan 0.000 0.653 43 E N -0.345 119.949 120.200 0.155 0.000 4.474 43 E HA -0.374 3.965 4.350 -0.019 0.000 0.187 43 E C 1.697 178.377 176.600 0.132 0.000 1.300 43 E CA 1.789 58.252 56.400 0.105 0.000 2.301 43 E CB -1.601 28.125 29.700 0.044 0.000 1.864 43 E HN 0.293 nan 8.360 nan 0.000 0.361 44 S N 0.070 115.849 115.700 0.131 0.000 2.402 44 S HA -0.143 4.316 4.470 -0.019 0.000 0.233 44 S C 1.279 176.070 174.600 0.319 0.000 1.030 44 S CA 1.352 59.664 58.200 0.187 0.000 1.003 44 S CB -0.353 62.955 63.200 0.181 0.000 0.813 44 S HN 0.364 nan 8.310 nan 0.000 0.477 45 F N 2.985 122.983 119.950 0.081 0.000 2.704 45 F HA 0.252 4.769 4.527 -0.016 0.000 0.297 45 F C 1.816 177.632 175.800 0.026 0.000 1.305 45 F CA -0.052 57.975 58.000 0.045 0.000 1.461 45 F CB -1.829 37.179 39.000 0.013 0.000 1.115 45 F HN 0.363 nan 8.300 nan 0.000 0.580 46 G N -0.041 108.875 108.800 0.193 0.000 2.725 46 G HA2 -0.249 3.700 3.960 -0.019 0.000 0.220 46 G HA3 -0.249 3.700 3.960 -0.019 0.000 0.220 46 G C -0.529 174.425 174.900 0.089 0.000 1.357 46 G CA -0.593 44.570 45.100 0.105 0.000 0.866 46 G HN 0.177 nan 8.290 nan 0.000 0.548 47 D N 0.375 120.808 120.400 0.056 0.000 2.455 47 D HA 0.242 4.871 4.640 -0.019 0.000 0.265 47 D C 0.295 176.621 176.300 0.043 0.000 1.284 47 D CA 0.715 54.740 54.000 0.043 0.000 0.944 47 D CB -0.385 40.431 40.800 0.026 0.000 1.121 47 D HN 0.511 nan 8.370 nan 0.000 0.525 48 L N 3.054 124.307 121.223 0.049 0.000 2.372 48 L HA 0.296 4.625 4.340 -0.019 0.000 0.273 48 L C 0.283 177.173 176.870 0.033 0.000 0.989 48 L CA -0.408 54.458 54.840 0.043 0.000 0.841 48 L CB 1.721 43.817 42.059 0.063 0.000 1.225 48 L HN 0.404 nan 8.230 nan 0.000 0.414 49 S N 1.008 116.720 115.700 0.020 0.000 2.762 49 S HA 0.270 4.729 4.470 -0.019 0.000 0.217 49 S C -0.598 174.006 174.600 0.007 0.000 0.752 49 S CA -0.644 57.566 58.200 0.016 0.000 1.029 49 S CB -0.698 62.513 63.200 0.018 0.000 1.502 49 S HN 0.811 nan 8.310 nan 0.000 0.510 50 N N -0.666 118.035 118.700 0.001 0.000 4.107 50 N HA 0.570 5.299 4.740 -0.019 0.000 0.213 50 N C 0.612 176.114 175.510 -0.013 0.000 1.216 50 N CA -0.634 52.412 53.050 -0.006 0.000 0.925 50 N CB 0.323 38.807 38.487 -0.005 0.000 1.541 50 N HN 0.217 nan 8.380 nan 0.000 0.524 51 A N 0.549 123.357 122.820 -0.020 0.000 1.903 51 A HA -0.283 4.025 4.320 -0.019 0.000 0.219 51 A C 1.370 178.940 177.584 -0.023 0.000 1.191 51 A CA 2.260 54.280 52.037 -0.027 0.000 0.638 51 A CB -0.927 18.055 19.000 -0.031 0.000 0.823 51 A HN 0.822 nan 8.150 nan 0.000 0.451 52 D N -0.000 120.389 120.400 -0.019 0.000 2.117 52 D HA -0.078 4.551 4.640 -0.019 0.000 0.197 52 D C 2.183 178.474 176.300 -0.015 0.000 0.987 52 D CA 1.528 55.518 54.000 -0.017 0.000 0.829 52 D CB -0.418 40.374 40.800 -0.015 0.000 0.961 52 D HN 0.496 nan 8.370 nan 0.000 0.460 53 A N 0.807 123.621 122.820 -0.009 0.000 1.969 53 A HA -0.055 4.254 4.320 -0.019 0.000 0.218 53 A C 2.509 180.091 177.584 -0.003 0.000 1.169 53 A CA 0.808 52.843 52.037 -0.004 0.000 0.635 53 A CB -0.386 18.616 19.000 0.004 0.000 0.810 53 A HN 0.131 nan 8.150 nan 0.000 0.445 54 V N -0.360 119.550 119.914 -0.007 0.000 2.446 54 V HA -0.153 3.956 4.120 -0.019 0.000 0.244 54 V C 2.583 178.665 176.094 -0.019 0.000 1.039 54 V CA 1.531 63.827 62.300 -0.008 0.000 1.045 54 V CB -0.476 31.339 31.823 -0.014 0.000 0.681 54 V HN 0.445 nan 8.190 nan 0.000 0.459 55 M N 0.718 120.304 119.600 -0.024 0.000 2.067 55 M HA -0.048 4.421 4.480 -0.019 0.000 0.260 55 M C 2.330 178.612 176.300 -0.029 0.000 1.069 55 M CA 2.183 57.465 55.300 -0.029 0.000 1.117 55 M CB -1.919 30.662 32.600 -0.032 0.000 1.334 55 M HN 0.394 nan 8.290 nan 0.000 0.407 56 G N 0.370 109.155 108.800 -0.026 0.000 2.509 56 G HA2 -0.157 3.792 3.960 -0.019 0.000 0.218 56 G HA3 -0.157 3.792 3.960 -0.019 0.000 0.218 56 G C 0.867 175.749 174.900 -0.031 0.000 1.124 56 G CA -0.010 45.074 45.100 -0.027 0.000 0.776 56 G HN 0.442 nan 8.290 nan 0.000 0.547 57 N N 1.560 120.244 118.700 -0.028 0.000 2.414 57 N HA 0.027 4.756 4.740 -0.019 0.000 0.268 57 N C -0.708 174.764 175.510 -0.064 0.000 1.286 57 N CA -1.261 51.767 53.050 -0.037 0.000 0.896 57 N CB 1.779 40.256 38.487 -0.016 0.000 1.093 57 N HN 0.048 nan 8.380 nan 0.000 0.480 58 P HA -0.206 nan 4.420 nan 0.000 0.213 58 P C 0.773 177.986 177.300 -0.145 0.000 1.170 58 P CA 1.687 64.730 63.100 -0.094 0.000 0.902 58 P CB 0.297 31.944 31.700 -0.087 0.000 0.789 59 K N -0.400 119.850 120.400 -0.251 0.000 2.113 59 K HA -0.089 4.219 4.320 -0.019 0.000 0.208 59 K C 2.226 178.599 176.600 -0.379 0.000 1.047 59 K CA 1.124 57.122 56.287 -0.482 0.000 0.928 59 K CB -0.854 31.070 32.500 -0.960 0.000 0.716 59 K HN 0.010 nan 8.250 nan 0.000 0.446 60 V N 1.738 121.545 119.914 -0.178 0.000 2.407 60 V HA -0.267 3.842 4.120 -0.019 0.000 0.248 60 V C 1.992 178.095 176.094 0.015 0.000 1.055 60 V CA 1.768 64.077 62.300 0.015 0.000 1.049 60 V CB -0.300 31.528 31.823 0.008 0.000 0.662 60 V HN 0.304 nan 8.190 nan 0.000 0.455 61 K N -0.204 120.176 120.400 -0.034 0.000 2.103 61 K HA -0.017 4.292 4.320 -0.019 0.000 0.204 61 K C 2.255 178.845 176.600 -0.017 0.000 1.052 61 K CA 1.273 57.544 56.287 -0.026 0.000 0.945 61 K CB -0.357 32.118 32.500 -0.041 0.000 0.722 61 K HN 0.479 nan 8.250 nan 0.000 0.443 62 A N 0.813 123.615 122.820 -0.031 0.000 1.841 62 A HA -0.222 4.087 4.320 -0.019 0.000 0.214 62 A C 1.974 179.570 177.584 0.020 0.000 1.195 62 A CA 1.816 53.843 52.037 -0.016 0.000 0.611 62 A CB -0.924 18.053 19.000 -0.038 0.000 0.835 62 A HN 0.358 nan 8.150 nan 0.000 0.443 63 H N -0.254 118.843 119.070 0.045 0.000 2.353 63 H HA -0.094 4.451 4.556 -0.018 0.000 0.298 63 H C 2.147 177.553 175.328 0.131 0.000 1.103 63 H CA 2.020 58.167 56.048 0.164 0.000 1.293 63 H CB -0.602 29.383 29.762 0.370 0.000 1.372 63 H HN 0.384 nan 8.280 nan 0.000 0.501 64 G N 0.469 109.300 108.800 0.053 0.000 2.485 64 G HA2 -0.345 3.604 3.960 -0.019 0.000 0.221 64 G HA3 -0.345 3.604 3.960 -0.019 0.000 0.221 64 G C 1.560 176.451 174.900 -0.014 0.000 1.115 64 G CA 1.218 46.330 45.100 0.021 0.000 0.751 64 G HN 0.655 nan 8.290 nan 0.000 0.567 65 K N 0.136 120.522 120.400 -0.024 0.000 2.211 65 K HA 0.216 4.525 4.320 -0.019 0.000 0.201 65 K C 2.162 178.763 176.600 0.002 0.000 1.052 65 K CA 0.672 56.955 56.287 -0.007 0.000 0.973 65 K CB -0.118 32.377 32.500 -0.008 0.000 0.766 65 K HN 0.123 nan 8.250 nan 0.000 0.466 66 K N 1.360 121.731 120.400 -0.048 0.000 2.026 66 K HA -0.071 4.238 4.320 -0.019 0.000 0.208 66 K C 2.085 178.689 176.600 0.005 0.000 1.048 66 K CA 1.511 57.779 56.287 -0.032 0.000 0.929 66 K CB -0.325 32.123 32.500 -0.088 0.000 0.713 66 K HN -0.077 nan 8.250 nan 0.000 0.439 67 V N 1.737 121.619 119.914 -0.054 0.000 2.250 67 V HA -0.307 3.802 4.120 -0.019 0.000 0.250 67 V C 2.231 178.431 176.094 0.176 0.000 1.060 67 V CA 1.702 64.038 62.300 0.061 0.000 1.030 67 V CB -0.437 31.416 31.823 0.050 0.000 0.643 67 V HN 0.329 nan 8.190 nan 0.000 0.445 68 L N -0.360 120.955 121.223 0.154 0.000 2.056 68 L HA -0.178 4.151 4.340 -0.019 0.000 0.207 68 L C 2.566 179.635 176.870 0.332 0.000 1.078 68 L CA 2.130 57.129 54.840 0.265 0.000 0.749 68 L CB -1.316 40.841 42.059 0.163 0.000 0.901 68 L HN 0.465 nan 8.230 nan 0.000 0.433 69 Q N -0.111 119.811 119.800 0.204 0.000 2.181 69 Q HA -0.194 4.135 4.340 -0.019 0.000 0.205 69 Q C 2.402 178.508 176.000 0.178 0.000 0.980 69 Q CA 2.228 58.141 55.803 0.183 0.000 0.862 69 Q CB -0.267 28.534 28.738 0.104 0.000 0.905 69 Q HN 0.391 nan 8.270 nan 0.000 0.429 70 S N -1.191 114.619 115.700 0.184 0.000 2.345 70 S HA -0.110 4.348 4.470 -0.019 0.000 0.219 70 S C 1.706 176.428 174.600 0.203 0.000 1.031 70 S CA 0.861 59.146 58.200 0.141 0.000 0.984 70 S CB -0.697 62.628 63.200 0.208 0.000 0.874 70 S HN 0.538 nan 8.310 nan 0.000 0.451 71 F N 1.965 122.031 119.950 0.193 0.000 2.236 71 F HA -0.044 4.471 4.527 -0.019 0.000 0.302 71 F C 2.586 178.388 175.800 0.002 0.000 1.073 71 F CA 1.480 59.575 58.000 0.159 0.000 1.336 71 F CB -0.576 38.556 39.000 0.220 0.000 1.040 71 F HN 0.245 nan 8.300 nan 0.000 0.507 72 S N -0.069 115.826 115.700 0.325 0.000 2.329 72 S HA -0.179 4.280 4.470 -0.019 0.000 0.215 72 S C 1.734 176.324 174.600 -0.018 0.000 1.031 72 S CA 1.408 59.735 58.200 0.212 0.000 0.985 72 S CB -0.400 63.056 63.200 0.427 0.000 0.917 72 S HN 0.396 nan 8.310 nan 0.000 0.441 73 D N 0.924 121.330 120.400 0.009 0.000 2.133 73 D HA -0.096 4.533 4.640 -0.019 0.000 0.195 73 D C 2.030 178.292 176.300 -0.064 0.000 0.997 73 D CA 1.343 55.318 54.000 -0.042 0.000 0.840 73 D CB -0.997 39.785 40.800 -0.029 0.000 0.947 73 D HN 0.499 nan 8.370 nan 0.000 0.452 74 G N 0.895 109.598 108.800 -0.160 0.000 2.476 74 G HA2 -0.252 3.697 3.960 -0.019 0.000 0.218 74 G HA3 -0.252 3.697 3.960 -0.019 0.000 0.218 74 G C 1.637 176.416 174.900 -0.203 0.000 1.164 74 G CA 0.487 45.466 45.100 -0.201 0.000 0.768 74 G HN 0.185 nan 8.290 nan 0.000 0.560 75 L N 0.653 121.668 121.223 -0.346 0.000 2.079 75 L HA -0.025 4.304 4.340 -0.019 0.000 0.210 75 L C 2.590 179.313 176.870 -0.245 0.000 1.081 75 L CA 1.461 56.067 54.840 -0.389 0.000 0.752 75 L CB -0.336 41.377 42.059 -0.577 0.000 0.896 75 L HN 0.153 nan 8.230 nan 0.000 0.433 76 K N -0.609 119.659 120.400 -0.220 0.000 2.574 76 K HA -0.097 4.212 4.320 -0.019 0.000 0.193 76 K C -0.174 176.240 176.600 -0.310 0.000 1.035 76 K CA 0.753 56.876 56.287 -0.275 0.000 0.982 76 K CB -0.109 32.181 32.500 -0.350 0.000 0.795 76 K HN 0.503 nan 8.250 nan 0.000 0.491 77 H N -0.749 118.228 119.070 -0.155 0.000 2.901 77 H HA 0.165 4.710 4.556 -0.018 0.000 0.227 77 H C 0.784 176.028 175.328 -0.140 0.000 1.390 77 H CA -0.283 55.684 56.048 -0.135 0.000 1.120 77 H CB 0.171 29.852 29.762 -0.136 0.000 2.131 77 H HN -0.050 nan 8.280 nan 0.000 0.549 78 L N -0.136 121.055 121.223 -0.053 0.000 2.137 78 L HA -0.216 4.112 4.340 -0.019 0.000 0.213 78 L C 1.536 178.363 176.870 -0.072 0.000 1.085 78 L CA 1.355 56.138 54.840 -0.095 0.000 0.760 78 L CB -0.099 41.886 42.059 -0.123 0.000 0.893 78 L HN 0.527 nan 8.230 nan 0.000 0.434 79 D N -0.118 120.252 120.400 -0.051 0.000 2.310 79 D HA -0.112 4.517 4.640 -0.019 0.000 0.212 79 D C 0.803 177.071 176.300 -0.053 0.000 0.965 79 D CA 0.970 54.939 54.000 -0.052 0.000 0.879 79 D CB 0.039 40.814 40.800 -0.042 0.000 0.921 79 D HN 0.209 nan 8.370 nan 0.000 0.510 80 N N 0.226 118.890 118.700 -0.059 0.000 2.673 80 N HA 0.094 4.823 4.740 -0.019 0.000 0.265 80 N C 0.918 176.363 175.510 -0.108 0.000 1.709 80 N CA -0.107 52.892 53.050 -0.086 0.000 0.792 80 N CB 0.108 38.536 38.487 -0.099 0.000 1.286 80 N HN -0.016 nan 8.380 nan 0.000 0.506 81 L N 0.644 121.821 121.223 -0.077 0.000 1.989 81 L HA -0.124 4.205 4.340 -0.019 0.000 0.211 81 L C 2.264 179.127 176.870 -0.011 0.000 1.071 81 L CA 1.168 55.989 54.840 -0.031 0.000 0.749 81 L CB -0.115 41.939 42.059 -0.008 0.000 0.890 81 L HN 0.311 nan 8.230 nan 0.000 0.431 82 K N -0.168 120.190 120.400 -0.070 0.000 2.052 82 K HA -0.241 4.068 4.320 -0.019 0.000 0.215 82 K C 1.979 178.535 176.600 -0.072 0.000 1.053 82 K CA 1.802 58.015 56.287 -0.124 0.000 0.934 82 K CB -0.784 31.540 32.500 -0.294 0.000 0.717 82 K HN 0.497 nan 8.250 nan 0.000 0.450 83 G N 0.915 109.657 108.800 -0.098 0.000 2.514 83 G HA2 -0.304 3.644 3.960 -0.019 0.000 0.217 83 G HA3 -0.304 3.644 3.960 -0.019 0.000 0.217 83 G C 1.523 176.347 174.900 -0.126 0.000 1.198 83 G CA 1.869 46.912 45.100 -0.094 0.000 0.780 83 G HN 0.309 nan 8.290 nan 0.000 0.565 84 T N 1.132 115.551 114.554 -0.224 0.000 2.624 84 T HA -0.191 4.148 4.350 -0.019 0.000 0.268 84 T C 1.980 176.489 174.700 -0.318 0.000 1.041 84 T CA 1.503 63.390 62.100 -0.354 0.000 1.159 84 T CB -0.412 68.162 68.868 -0.489 0.000 0.863 84 T HN 0.173 nan 8.240 nan 0.000 0.434 85 F N 1.406 121.293 119.950 -0.106 0.000 2.811 85 F HA 0.402 4.918 4.527 -0.018 0.000 0.301 85 F C 2.268 178.065 175.800 -0.005 0.000 1.151 85 F CA -0.461 57.498 58.000 -0.067 0.000 1.412 85 F CB -0.865 38.076 39.000 -0.098 0.000 1.113 85 F HN 0.139 nan 8.300 nan 0.000 0.579 86 A N 0.710 123.616 122.820 0.143 0.000 1.852 86 A HA -0.272 4.036 4.320 -0.019 0.000 0.217 86 A C 2.495 180.160 177.584 0.136 0.000 1.215 86 A CA 1.898 54.033 52.037 0.162 0.000 0.641 86 A CB -0.572 18.491 19.000 0.106 0.000 0.838 86 A HN 0.143 nan 8.150 nan 0.000 0.450 87 K N -0.683 119.764 120.400 0.079 0.000 2.113 87 K HA -0.164 4.145 4.320 -0.019 0.000 0.208 87 K C 1.766 178.437 176.600 0.118 0.000 1.047 87 K CA 1.418 57.746 56.287 0.069 0.000 0.928 87 K CB -0.739 31.781 32.500 0.033 0.000 0.716 87 K HN 0.440 nan 8.250 nan 0.000 0.446 88 L N 0.885 122.217 121.223 0.182 0.000 2.291 88 L HA -0.029 4.299 4.340 -0.019 0.000 0.214 88 L C 2.537 179.626 176.870 0.366 0.000 1.120 88 L CA 1.086 56.101 54.840 0.290 0.000 0.799 88 L CB -0.679 41.602 42.059 0.370 0.000 0.925 88 L HN 0.100 nan 8.230 nan 0.000 0.446 89 S N 0.081 115.941 115.700 0.267 0.000 2.348 89 S HA -0.169 4.290 4.470 -0.019 0.000 0.221 89 S C 1.805 176.546 174.600 0.235 0.000 1.033 89 S CA 1.378 59.745 58.200 0.279 0.000 1.010 89 S CB -0.190 63.170 63.200 0.267 0.000 0.891 89 S HN 0.631 nan 8.310 nan 0.000 0.442 90 E N 0.888 121.155 120.200 0.111 0.000 2.511 90 E HA -0.037 4.302 4.350 -0.019 0.000 0.196 90 E C 1.786 178.373 176.600 -0.021 0.000 1.066 90 E CA 0.212 56.609 56.400 -0.004 0.000 0.871 90 E CB -0.251 29.419 29.700 -0.050 0.000 0.863 90 E HN 0.512 nan 8.360 nan 0.000 0.520 91 L N 0.207 121.453 121.223 0.039 0.000 2.202 91 L HA 0.055 4.383 4.340 -0.019 0.000 0.205 91 L C 1.667 178.423 176.870 -0.190 0.000 1.083 91 L CA 1.540 56.341 54.840 -0.066 0.000 0.790 91 L CB -0.107 41.924 42.059 -0.047 0.000 0.942 91 L HN -0.040 nan 8.230 nan 0.000 0.452 92 H N -2.455 116.668 119.070 0.088 0.000 2.497 92 H HA 0.004 4.549 4.556 -0.019 0.000 0.282 92 H C 2.184 177.598 175.328 0.144 0.000 1.003 92 H CA 1.101 57.248 56.048 0.165 0.000 1.307 92 H CB -0.436 29.525 29.762 0.331 0.000 1.437 92 H HN 0.481 nan 8.280 nan 0.000 0.544 93 C N 0.515 119.869 119.300 0.090 0.000 2.675 93 C HA -0.092 4.357 4.460 -0.019 0.000 0.285 93 C C 2.209 176.941 174.990 -0.430 0.000 1.282 93 C CA 1.037 59.806 59.018 -0.415 0.000 1.708 93 C CB -0.450 26.870 27.740 -0.700 0.000 2.134 93 C HN 0.512 nan 8.230 nan 0.000 0.494 94 D N -0.130 120.070 120.400 -0.334 0.000 2.092 94 D HA -0.150 4.479 4.640 -0.019 0.000 0.203 94 D C 2.102 178.113 176.300 -0.480 0.000 0.978 94 D CA 1.494 55.275 54.000 -0.365 0.000 0.861 94 D CB -1.019 39.662 40.800 -0.198 0.000 1.005 94 D HN 0.712 nan 8.370 nan 0.000 0.450 95 Q N 0.475 120.131 119.800 -0.239 0.000 1.998 95 Q HA -0.190 4.139 4.340 -0.019 0.000 0.209 95 Q C 2.446 178.431 176.000 -0.025 0.000 1.002 95 Q CA 1.627 57.353 55.803 -0.128 0.000 0.858 95 Q CB -0.229 28.457 28.738 -0.087 0.000 0.932 95 Q HN 0.255 nan 8.270 nan 0.000 0.416 96 L N -1.410 119.802 121.223 -0.018 0.000 2.131 96 L HA -0.027 4.302 4.340 -0.019 0.000 0.206 96 L C 0.307 177.470 176.870 0.488 0.000 1.087 96 L CA 0.662 55.607 54.840 0.174 0.000 0.767 96 L CB -0.516 41.517 42.059 -0.043 0.000 0.917 96 L HN 0.470 nan 8.230 nan 0.000 0.441 97 H N -0.258 118.900 119.070 0.147 0.000 2.819 97 H HA -0.077 4.469 4.556 -0.016 0.000 0.323 97 H C -0.289 175.237 175.328 0.331 0.000 1.243 97 H CA 0.230 56.403 56.048 0.207 0.000 1.163 97 H CB -1.998 27.869 29.762 0.176 0.000 1.493 97 H HN 0.286 nan 8.280 nan 0.000 0.434 98 V N -1.538 118.527 119.914 0.250 0.000 2.383 98 V HA 0.262 4.370 4.120 -0.019 0.000 0.275 98 V C 0.766 176.842 176.094 -0.029 0.000 1.036 98 V CA -0.765 61.486 62.300 -0.080 0.000 0.889 98 V CB 2.300 33.932 31.823 -0.318 0.000 0.985 98 V HN 0.283 nan 8.190 nan 0.000 0.459 99 D N 6.121 126.514 120.400 -0.013 0.000 2.487 99 D HA 0.105 4.734 4.640 -0.019 0.000 0.243 99 D C -1.515 174.477 176.300 -0.514 0.000 1.154 99 D CA -1.014 52.895 54.000 -0.151 0.000 0.876 99 D CB 1.981 42.742 40.800 -0.067 0.000 1.161 99 D HN 0.411 nan 8.370 nan 0.000 0.478 100 P HA -0.197 nan 4.420 nan 0.000 0.221 100 P C 0.941 177.840 177.300 -0.668 0.000 1.141 100 P CA 1.013 63.472 63.100 -1.069 0.000 0.794 100 P CB 0.261 31.518 31.700 -0.737 0.000 0.764 101 E N 0.199 120.167 120.200 -0.387 0.000 2.110 101 E HA -0.205 4.134 4.350 -0.019 0.000 0.193 101 E C 1.725 178.244 176.600 -0.135 0.000 0.988 101 E CA 1.510 57.791 56.400 -0.198 0.000 0.804 101 E CB -1.183 28.442 29.700 -0.127 0.000 0.745 101 E HN 0.169 nan 8.360 nan 0.000 0.458 102 N N -0.192 118.418 118.700 -0.151 0.000 2.289 102 N HA -0.134 4.595 4.740 -0.019 0.000 0.184 102 N C 1.273 176.856 175.510 0.123 0.000 1.016 102 N CA 1.038 54.090 53.050 0.004 0.000 0.872 102 N CB -0.266 38.259 38.487 0.063 0.000 0.973 102 N HN 0.240 nan 8.380 nan 0.000 0.433 103 F N 1.693 121.614 119.950 -0.048 0.000 2.216 103 F HA -0.087 4.430 4.527 -0.016 0.000 0.300 103 F C 2.492 178.271 175.800 -0.035 0.000 1.085 103 F CA 0.695 58.654 58.000 -0.068 0.000 1.326 103 F CB -0.756 38.168 39.000 -0.127 0.000 1.027 103 F HN 0.190 nan 8.300 nan 0.000 0.497 104 R N 0.608 121.197 120.500 0.148 0.000 2.100 104 R HA -0.017 4.312 4.340 -0.019 0.000 0.220 104 R C 1.943 178.292 176.300 0.081 0.000 1.091 104 R CA 0.909 57.067 56.100 0.096 0.000 0.986 104 R CB -0.832 29.497 30.300 0.049 0.000 0.888 104 R HN 0.242 nan 8.270 nan 0.000 0.444 105 L N 0.940 122.184 121.223 0.035 0.000 1.989 105 L HA -0.178 4.151 4.340 -0.019 0.000 0.211 105 L C 2.578 179.501 176.870 0.088 0.000 1.071 105 L CA 1.007 55.834 54.840 -0.020 0.000 0.749 105 L CB -0.781 41.135 42.059 -0.239 0.000 0.890 105 L HN 0.217 nan 8.230 nan 0.000 0.431 106 L N 0.758 122.050 121.223 0.115 0.000 2.043 106 L HA -0.137 4.192 4.340 -0.019 0.000 0.212 106 L C 2.356 179.303 176.870 0.128 0.000 1.075 106 L CA 2.283 57.208 54.840 0.141 0.000 0.752 106 L CB -1.267 40.885 42.059 0.155 0.000 0.891 106 L HN 0.180 nan 8.230 nan 0.000 0.432 107 G N -0.978 107.908 108.800 0.143 0.000 2.440 107 G HA2 -0.339 3.610 3.960 -0.019 0.000 0.218 107 G HA3 -0.339 3.610 3.960 -0.019 0.000 0.218 107 G C 1.354 176.362 174.900 0.180 0.000 1.154 107 G CA 1.016 46.222 45.100 0.177 0.000 0.767 107 G HN 0.567 nan 8.290 nan 0.000 0.552 108 N N -0.535 118.260 118.700 0.158 0.000 2.515 108 N HA 0.064 4.793 4.740 -0.019 0.000 0.185 108 N C 1.771 177.367 175.510 0.143 0.000 1.109 108 N CA 0.179 53.325 53.050 0.159 0.000 0.903 108 N CB 0.414 38.988 38.487 0.144 0.000 0.969 108 N HN 0.214 nan 8.380 nan 0.000 0.450 109 V N 0.191 120.185 119.914 0.133 0.000 2.992 109 V HA 0.065 4.174 4.120 -0.019 0.000 0.250 109 V C 1.783 177.892 176.094 0.025 0.000 1.090 109 V CA 0.694 63.055 62.300 0.101 0.000 1.101 109 V CB -0.082 31.824 31.823 0.138 0.000 0.743 109 V HN 0.289 nan 8.190 nan 0.000 0.468 110 I N -0.312 120.269 120.570 0.018 0.000 2.315 110 I HA -0.171 3.988 4.170 -0.019 0.000 0.248 110 I C 2.315 178.357 176.117 -0.125 0.000 1.117 110 I CA 1.080 62.342 61.300 -0.064 0.000 1.404 110 I CB -0.211 37.736 38.000 -0.089 0.000 1.071 110 I HN 0.148 nan 8.210 nan 0.000 0.419 111 V N 0.335 120.234 119.914 -0.025 0.000 2.358 111 V HA -0.217 3.892 4.120 -0.019 0.000 0.246 111 V C 2.367 178.356 176.094 -0.176 0.000 1.047 111 V CA 1.390 63.646 62.300 -0.073 0.000 1.035 111 V CB -0.313 31.635 31.823 0.208 0.000 0.658 111 V HN 0.238 nan 8.190 nan 0.000 0.452 112 V N -0.566 119.313 119.914 -0.058 0.000 2.759 112 V HA -0.155 3.953 4.120 -0.019 0.000 0.256 112 V C 2.221 178.222 176.094 -0.156 0.000 1.080 112 V CA 1.416 63.678 62.300 -0.062 0.000 1.101 112 V CB 0.029 31.852 31.823 -0.001 0.000 0.698 112 V HN 0.414 nan 8.190 nan 0.000 0.477 113 V N -0.660 119.133 119.914 -0.202 0.000 2.599 113 V HA -0.049 4.060 4.120 -0.019 0.000 0.245 113 V C 2.127 178.014 176.094 -0.345 0.000 1.046 113 V CA 1.139 63.305 62.300 -0.223 0.000 1.065 113 V CB -0.024 31.692 31.823 -0.178 0.000 0.703 113 V HN 0.428 nan 8.190 nan 0.000 0.464 114 L N 0.218 121.130 121.223 -0.519 0.000 2.131 114 L HA -0.152 4.177 4.340 -0.019 0.000 0.210 114 L C 2.659 179.056 176.870 -0.788 0.000 1.092 114 L CA 1.592 56.008 54.840 -0.707 0.000 0.759 114 L CB -0.725 40.739 42.059 -0.992 0.000 0.903 114 L HN 0.369 nan 8.230 nan 0.000 0.435 115 A N -0.181 122.133 122.820 -0.844 0.000 1.872 115 A HA -0.187 4.122 4.320 -0.019 0.000 0.214 115 A C 2.465 179.929 177.584 -0.200 0.000 1.187 115 A CA 1.163 52.919 52.037 -0.468 0.000 0.614 115 A CB -0.535 18.371 19.000 -0.156 0.000 0.826 115 A HN 0.251 nan 8.150 nan 0.000 0.442 116 R N 0.704 121.097 120.500 -0.179 0.000 2.127 116 R HA -0.185 4.144 4.340 -0.019 0.000 0.238 116 R C 2.080 178.314 176.300 -0.110 0.000 1.134 116 R CA 1.961 57.995 56.100 -0.110 0.000 0.975 116 R CB -0.230 30.009 30.300 -0.101 0.000 0.865 116 R HN 0.745 nan 8.270 nan 0.000 0.447 117 R N -1.192 119.213 120.500 -0.158 0.000 2.307 117 R HA 0.155 4.484 4.340 -0.019 0.000 0.200 117 R C 1.699 177.927 176.300 -0.119 0.000 0.893 117 R CA 0.182 56.202 56.100 -0.134 0.000 1.042 117 R CB 0.002 30.210 30.300 -0.153 0.000 1.059 117 R HN 0.158 nan 8.270 nan 0.000 0.530 118 L N 0.967 122.106 121.223 -0.140 0.000 2.664 118 L HA 0.361 4.690 4.340 -0.019 0.000 0.233 118 L C 1.177 178.051 176.870 0.008 0.000 1.113 118 L CA 0.171 54.965 54.840 -0.076 0.000 0.896 118 L CB 0.209 42.206 42.059 -0.103 0.000 1.163 118 L HN 0.490 nan 8.230 nan 0.000 0.497 119 G N 0.826 109.632 108.800 0.011 0.000 2.660 119 G HA2 -0.511 3.438 3.960 -0.019 0.000 0.338 119 G HA3 -0.511 3.438 3.960 -0.019 0.000 0.338 119 G C 0.755 175.739 174.900 0.140 0.000 1.336 119 G CA 1.152 46.298 45.100 0.077 0.000 0.990 119 G HN 0.466 nan 8.290 nan 0.000 0.537 120 H N 0.862 119.965 119.070 0.055 0.000 2.437 120 H HA -0.085 4.459 4.556 -0.018 0.000 0.296 120 H C 2.012 177.386 175.328 0.076 0.000 1.121 120 H CA 2.321 58.404 56.048 0.058 0.000 1.255 120 H CB -0.133 29.649 29.762 0.034 0.000 1.366 120 H HN 0.436 nan 8.280 nan 0.000 0.512 121 D N -0.781 119.668 120.400 0.082 0.000 2.390 121 D HA -0.111 4.518 4.640 -0.019 0.000 0.235 121 D C -0.153 176.209 176.300 0.103 0.000 1.040 121 D CA 0.461 54.493 54.000 0.054 0.000 0.923 121 D CB -0.272 40.574 40.800 0.077 0.000 0.886 121 D HN 0.337 nan 8.370 nan 0.000 0.532 122 F N 2.156 122.042 119.950 -0.106 0.000 2.627 122 F HA 0.154 4.669 4.527 -0.019 0.000 0.329 122 F C -0.089 175.647 175.800 -0.107 0.000 1.378 122 F CA -1.394 56.553 58.000 -0.090 0.000 1.134 122 F CB -0.465 38.484 39.000 -0.086 0.000 1.229 122 F HN -0.241 nan 8.300 nan 0.000 0.537 123 N N 1.036 119.607 118.700 -0.215 0.000 2.381 123 N HA 0.116 4.845 4.740 -0.019 0.000 0.241 123 N C -2.044 173.280 175.510 -0.310 0.000 1.279 123 N CA -1.243 51.646 53.050 -0.268 0.000 0.896 123 N CB -0.119 38.221 38.487 -0.245 0.000 1.118 123 N HN 0.057 nan 8.380 nan 0.000 0.438 124 P HA -0.201 nan 4.420 nan 0.000 0.218 124 P C 0.117 177.307 177.300 -0.184 0.000 1.154 124 P CA 1.642 64.625 63.100 -0.195 0.000 0.872 124 P CB 0.050 31.687 31.700 -0.105 0.000 0.790 125 D N -1.340 118.976 120.400 -0.140 0.000 2.077 125 D HA -0.119 4.510 4.640 -0.019 0.000 0.196 125 D C 1.948 178.191 176.300 -0.095 0.000 0.986 125 D CA 1.005 54.950 54.000 -0.091 0.000 0.829 125 D CB -0.894 39.873 40.800 -0.055 0.000 0.983 125 D HN -0.103 nan 8.370 nan 0.000 0.453 126 V N 0.982 120.822 119.914 -0.123 0.000 2.324 126 V HA -0.297 3.812 4.120 -0.019 0.000 0.250 126 V C 2.439 178.475 176.094 -0.097 0.000 1.060 126 V CA 1.899 64.161 62.300 -0.063 0.000 1.042 126 V CB -0.677 31.127 31.823 -0.031 0.000 0.650 126 V HN 0.325 nan 8.190 nan 0.000 0.450 127 Q N 0.244 119.773 119.800 -0.451 0.000 2.084 127 Q HA -0.235 4.094 4.340 -0.019 0.000 0.202 127 Q C 2.233 178.209 176.000 -0.039 0.000 0.978 127 Q CA 2.196 57.697 55.803 -0.503 0.000 0.844 127 Q CB -0.261 27.941 28.738 -0.893 0.000 0.898 127 Q HN 0.604 nan 8.270 nan 0.000 0.426 128 A N 1.233 124.018 122.820 -0.058 0.000 1.877 128 A HA -0.112 4.197 4.320 -0.019 0.000 0.216 128 A C 2.400 180.027 177.584 0.072 0.000 1.186 128 A CA 1.988 54.034 52.037 0.015 0.000 0.620 128 A CB -1.125 17.869 19.000 -0.010 0.000 0.822 128 A HN 0.595 nan 8.150 nan 0.000 0.443 129 A N -1.523 121.344 122.820 0.078 0.000 1.908 129 A HA -0.121 4.188 4.320 -0.019 0.000 0.218 129 A C 2.077 179.742 177.584 0.135 0.000 1.181 129 A CA 1.736 53.829 52.037 0.094 0.000 0.627 129 A CB -0.737 18.321 19.000 0.097 0.000 0.818 129 A HN 0.599 nan 8.150 nan 0.000 0.445 130 F N 0.215 120.216 119.950 0.085 0.000 2.234 130 F HA -0.133 4.383 4.527 -0.019 0.000 0.299 130 F C 2.596 178.488 175.800 0.153 0.000 1.087 130 F CA 1.691 59.787 58.000 0.160 0.000 1.340 130 F CB -0.021 39.149 39.000 0.284 0.000 1.031 130 F HN 0.208 nan 8.300 nan 0.000 0.500 131 Q N 0.533 120.523 119.800 0.315 0.000 2.170 131 Q HA -0.177 4.152 4.340 -0.019 0.000 0.203 131 Q C 2.155 178.216 176.000 0.100 0.000 0.976 131 Q CA 1.119 57.054 55.803 0.221 0.000 0.858 131 Q CB -0.220 28.613 28.738 0.158 0.000 0.907 131 Q HN 0.411 nan 8.270 nan 0.000 0.433 132 K N 0.281 120.712 120.400 0.052 0.000 1.969 132 K HA -0.108 4.201 4.320 -0.019 0.000 0.216 132 K C 2.281 178.849 176.600 -0.054 0.000 1.048 132 K CA 1.153 57.442 56.287 0.003 0.000 0.948 132 K CB -1.185 31.315 32.500 0.001 0.000 0.726 132 K HN 0.056 nan 8.250 nan 0.000 0.442 133 V N 2.095 121.925 119.914 -0.141 0.000 2.277 133 V HA -0.272 3.837 4.120 -0.019 0.000 0.255 133 V C 2.673 178.635 176.094 -0.220 0.000 1.074 133 V CA 1.959 64.095 62.300 -0.273 0.000 1.058 133 V CB -0.743 30.769 31.823 -0.518 0.000 0.656 133 V HN 0.056 nan 8.190 nan 0.000 0.449 134 V N 0.066 119.925 119.914 -0.092 0.000 2.287 134 V HA -0.305 3.804 4.120 -0.019 0.000 0.248 134 V C 2.693 178.794 176.094 0.011 0.000 1.053 134 V CA 2.181 64.521 62.300 0.068 0.000 1.027 134 V CB -1.257 30.689 31.823 0.206 0.000 0.646 134 V HN 0.601 nan 8.190 nan 0.000 0.447 135 A N 0.570 123.391 122.820 0.001 0.000 1.883 135 A HA -0.125 4.184 4.320 -0.019 0.000 0.217 135 A C 2.476 180.027 177.584 -0.055 0.000 1.186 135 A CA 2.064 54.095 52.037 -0.011 0.000 0.624 135 A CB -1.414 17.584 19.000 -0.004 0.000 0.822 135 A HN 0.539 nan 8.150 nan 0.000 0.444 136 G N -0.541 108.207 108.800 -0.086 0.000 2.469 136 G HA2 -0.195 3.754 3.960 -0.019 0.000 0.219 136 G HA3 -0.195 3.754 3.960 -0.019 0.000 0.219 136 G C 1.486 176.286 174.900 -0.167 0.000 1.150 136 G CA 1.510 46.541 45.100 -0.115 0.000 0.763 136 G HN 0.386 nan 8.290 nan 0.000 0.561 137 V N 1.206 120.981 119.914 -0.231 0.000 2.453 137 V HA -0.015 4.093 4.120 -0.019 0.000 0.247 137 V C 3.239 179.096 176.094 -0.395 0.000 1.048 137 V CA 1.788 63.839 62.300 -0.415 0.000 1.049 137 V CB -0.712 30.847 31.823 -0.441 0.000 0.672 137 V HN 0.492 nan 8.190 nan 0.000 0.457 138 A N 0.501 123.218 122.820 -0.172 0.000 1.855 138 A HA -0.277 4.032 4.320 -0.019 0.000 0.215 138 A C 2.208 179.788 177.584 -0.007 0.000 1.191 138 A CA 2.125 54.141 52.037 -0.034 0.000 0.613 138 A CB -0.894 18.133 19.000 0.044 0.000 0.829 138 A HN 0.625 nan 8.150 nan 0.000 0.442 139 N N -0.068 118.608 118.700 -0.041 0.000 2.244 139 N HA -0.105 4.623 4.740 -0.019 0.000 0.183 139 N C 1.912 177.402 175.510 -0.033 0.000 1.016 139 N CA 1.090 54.126 53.050 -0.024 0.000 0.866 139 N CB -0.187 38.280 38.487 -0.033 0.000 0.980 139 N HN 0.391 nan 8.380 nan 0.000 0.430 140 A N 1.572 124.328 122.820 -0.108 0.000 1.858 140 A HA -0.088 4.221 4.320 -0.019 0.000 0.216 140 A C 2.218 179.765 177.584 -0.060 0.000 1.190 140 A CA 0.925 52.897 52.037 -0.107 0.000 0.617 140 A CB -0.802 18.113 19.000 -0.141 0.000 0.827 140 A HN 0.323 nan 8.150 nan 0.000 0.443 141 L N -0.845 120.237 121.223 -0.234 0.000 2.275 141 L HA -0.070 4.259 4.340 -0.019 0.000 0.215 141 L C 2.132 179.124 176.870 0.204 0.000 1.119 141 L CA 0.662 55.385 54.840 -0.195 0.000 0.790 141 L CB -0.254 41.325 42.059 -0.799 0.000 0.919 141 L HN 0.408 nan 8.230 nan 0.000 0.443 142 A N -1.770 121.184 122.820 0.223 0.000 2.929 142 A HA 0.017 4.326 4.320 -0.019 0.000 0.279 142 A C 1.284 178.998 177.584 0.217 0.000 1.418 142 A CA -0.154 51.990 52.037 0.178 0.000 1.035 142 A CB -0.865 18.135 19.000 0.001 0.000 1.047 142 A HN 0.434 nan 8.150 nan 0.000 0.609 143 H N 0.349 119.517 119.070 0.163 0.000 2.296 143 H HA 0.193 4.739 4.556 -0.018 0.000 0.328 143 H C 0.105 175.543 175.328 0.183 0.000 1.162 143 H CA 0.033 56.160 56.048 0.132 0.000 1.717 143 H CB 0.050 29.867 29.762 0.091 0.000 1.514 143 H HN 0.197 nan 8.280 nan 0.000 0.621 144 K N 2.039 122.451 120.400 0.020 0.000 2.307 144 K HA -0.042 4.267 4.320 -0.019 0.000 0.219 144 K C -1.161 175.471 176.600 0.054 0.000 1.220 144 K CA 0.299 56.517 56.287 -0.114 0.000 1.208 144 K CB -1.098 31.367 32.500 -0.058 0.000 1.270 144 K HN 0.244 nan 8.250 nan 0.000 0.225 145 Y N 1.009 121.297 120.300 -0.020 0.000 2.387 145 Y HA 0.265 4.803 4.550 -0.021 0.000 0.330 145 Y C 0.657 176.617 175.900 0.101 0.000 1.133 145 Y CA -0.408 57.724 58.100 0.052 0.000 1.152 145 Y CB 0.944 39.441 38.460 0.061 0.000 1.215 145 Y HN 0.421 nan 8.280 nan 0.000 0.466 146 H N 0.000 118.937 119.070 -0.221 0.000 2.539 146 H HA 0.000 4.549 4.556 -0.012 0.000 0.296 146 H CA 0.000 55.980 56.048 -0.114 0.000 1.023 146 H CB 0.000 29.693 29.762 -0.114 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496