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 1j40_1_H DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK 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 0.000 175.968 176.094 -0.210 0.000 1.182 1 V CA 0.000 62.176 62.300 -0.206 0.000 1.235 1 V CB 0.000 31.777 31.823 -0.076 0.000 1.184 2 H N 2.300 121.341 119.070 -0.048 0.000 4.313 2 H HA 0.681 5.237 4.556 -0.000 0.000 0.194 2 H C -0.280 175.020 175.328 -0.047 0.000 1.339 2 H CA -0.090 55.934 56.048 -0.041 0.000 1.317 2 H CB -1.105 28.637 29.762 -0.032 0.000 1.521 2 H HN 0.397 nan 8.280 nan 0.000 0.809 3 L N 0.646 121.823 121.223 -0.077 0.000 2.312 3 L HA 0.260 4.600 4.340 -0.000 0.000 0.281 3 L C 0.820 177.669 176.870 -0.035 0.000 1.070 3 L CA -0.143 54.656 54.840 -0.068 0.000 0.805 3 L CB 1.876 43.858 42.059 -0.129 0.000 1.174 3 L HN 0.394 nan 8.230 nan 0.000 0.434 4 T N 3.987 118.528 114.554 -0.022 0.000 2.882 4 T HA 0.243 4.593 4.350 -0.000 0.000 0.287 4 T C -1.484 173.197 174.700 -0.030 0.000 1.014 4 T CA -1.604 60.485 62.100 -0.018 0.000 1.049 4 T CB 1.083 69.946 68.868 -0.008 0.000 1.001 4 T HN 0.438 nan 8.240 nan 0.000 0.525 5 P HA -0.196 nan 4.420 nan 0.000 0.216 5 P C 1.305 178.589 177.300 -0.027 0.000 1.157 5 P CA 1.458 64.542 63.100 -0.027 0.000 0.880 5 P CB 0.075 31.763 31.700 -0.020 0.000 0.791 6 E N 0.624 120.811 120.200 -0.022 0.000 2.150 6 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 6 E C 1.851 178.435 176.600 -0.027 0.000 0.985 6 E CA 1.084 57.472 56.400 -0.020 0.000 0.814 6 E CB -0.859 28.832 29.700 -0.015 0.000 0.752 6 E HN 0.412 nan 8.360 nan 0.000 0.466 7 E N 1.216 121.395 120.200 -0.036 0.000 2.072 7 E HA -0.082 4.268 4.350 -0.000 0.000 0.190 7 E C 2.128 178.681 176.600 -0.078 0.000 0.982 7 E CA 0.788 57.156 56.400 -0.054 0.000 0.803 7 E CB 0.021 29.688 29.700 -0.056 0.000 0.755 7 E HN 0.186 nan 8.360 nan 0.000 0.453 8 K N 0.402 120.755 120.400 -0.077 0.000 2.057 8 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 8 K C 2.415 178.978 176.600 -0.062 0.000 1.049 8 K CA 1.141 57.373 56.287 -0.091 0.000 0.931 8 K CB -0.162 32.288 32.500 -0.082 0.000 0.714 8 K HN -0.075 nan 8.250 nan 0.000 0.440 9 S N 0.194 115.872 115.700 -0.037 0.000 2.368 9 S HA -0.165 4.305 4.470 -0.000 0.000 0.225 9 S C 1.944 176.547 174.600 0.004 0.000 1.030 9 S CA 1.311 59.503 58.200 -0.013 0.000 0.999 9 S CB -0.202 62.992 63.200 -0.010 0.000 0.844 9 S HN 0.414 nan 8.310 nan 0.000 0.459 10 A N 0.703 123.522 122.820 -0.003 0.000 1.877 10 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 10 A C 2.327 179.957 177.584 0.076 0.000 1.186 10 A CA 1.848 53.900 52.037 0.025 0.000 0.620 10 A CB -1.084 17.920 19.000 0.007 0.000 0.822 10 A HN 0.429 nan 8.150 nan 0.000 0.443 11 V N -0.299 119.609 119.914 -0.010 0.000 2.295 11 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 11 V C 2.772 178.948 176.094 0.137 0.000 1.049 11 V CA 2.535 64.792 62.300 -0.071 0.000 1.024 11 V CB -1.271 30.319 31.823 -0.388 0.000 0.648 11 V HN 0.618 nan 8.190 nan 0.000 0.447 12 T N 0.325 114.921 114.554 0.069 0.000 2.708 12 T HA -0.179 4.171 4.350 -0.000 0.000 0.266 12 T C 2.064 176.865 174.700 0.169 0.000 1.037 12 T CA 1.719 63.891 62.100 0.120 0.000 1.146 12 T CB -0.476 68.419 68.868 0.045 0.000 0.865 12 T HN 0.575 nan 8.240 nan 0.000 0.435 13 A N 1.303 124.193 122.820 0.117 0.000 1.883 13 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 13 A C 2.333 179.981 177.584 0.108 0.000 1.186 13 A CA 1.142 53.236 52.037 0.095 0.000 0.624 13 A CB -0.892 18.142 19.000 0.057 0.000 0.822 13 A HN 0.432 nan 8.150 nan 0.000 0.444 14 L N -1.498 119.804 121.223 0.131 0.000 2.056 14 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 14 L C 2.497 179.465 176.870 0.163 0.000 1.078 14 L CA 1.676 56.532 54.840 0.027 0.000 0.749 14 L CB -0.528 41.570 42.059 0.065 0.000 0.901 14 L HN 0.791 nan 8.230 nan 0.000 0.433 15 W N 0.738 122.148 121.300 0.183 0.000 2.374 15 W HA -0.138 4.522 4.660 -0.000 0.000 0.288 15 W C 1.846 178.458 176.519 0.155 0.000 1.218 15 W CA 1.253 58.729 57.345 0.219 0.000 1.245 15 W CB -0.185 29.427 29.460 0.254 0.000 1.126 15 W HN 0.254 nan 8.180 nan 0.000 0.545 16 G N 0.467 109.392 108.800 0.208 0.000 2.625 16 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.214 16 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.214 16 G C 1.380 176.311 174.900 0.051 0.000 1.132 16 G CA 0.478 45.641 45.100 0.105 0.000 0.782 16 G HN 0.261 nan 8.290 nan 0.000 0.538 17 K N -0.352 120.093 120.400 0.075 0.000 2.358 17 K HA 0.232 4.552 4.320 -0.000 0.000 0.200 17 K C 0.040 176.718 176.600 0.130 0.000 1.030 17 K CA -0.287 56.093 56.287 0.154 0.000 1.097 17 K CB 1.408 34.103 32.500 0.325 0.000 0.862 17 K HN 0.081 nan 8.250 nan 0.000 0.534 18 V N 3.280 123.146 119.914 -0.079 0.000 2.521 18 V HA -0.016 4.104 4.120 -0.000 0.000 0.286 18 V C 0.221 176.099 176.094 -0.361 0.000 1.034 18 V CA -0.497 61.619 62.300 -0.307 0.000 1.045 18 V CB 0.620 31.939 31.823 -0.841 0.000 0.974 18 V HN 0.276 nan 8.190 nan 0.000 0.480 19 N N 4.737 123.209 118.700 -0.380 0.000 2.415 19 N HA 0.069 4.809 4.740 -0.000 0.000 0.246 19 N C 0.891 176.228 175.510 -0.290 0.000 1.078 19 N CA -0.132 52.734 53.050 -0.306 0.000 0.942 19 N CB 1.808 40.103 38.487 -0.320 0.000 1.140 19 N HN 0.527 nan 8.380 nan 0.000 0.501 20 V N 1.303 121.085 119.914 -0.222 0.000 2.626 20 V HA -0.111 4.009 4.120 -0.000 0.000 0.252 20 V C 1.206 177.237 176.094 -0.106 0.000 1.067 20 V CA 1.469 63.676 62.300 -0.155 0.000 1.081 20 V CB -0.476 31.310 31.823 -0.062 0.000 0.686 20 V HN 0.395 nan 8.190 nan 0.000 0.468 21 D N 0.764 121.102 120.400 -0.103 0.000 2.097 21 D HA -0.129 4.511 4.640 -0.000 0.000 0.195 21 D C 2.245 178.486 176.300 -0.098 0.000 0.989 21 D CA 1.933 55.885 54.000 -0.080 0.000 0.827 21 D CB -0.141 40.615 40.800 -0.073 0.000 0.966 21 D HN 0.631 nan 8.370 nan 0.000 0.456 22 E N 0.064 120.178 120.200 -0.144 0.000 2.028 22 E HA -0.095 4.255 4.350 -0.000 0.000 0.190 22 E C 2.233 178.737 176.600 -0.159 0.000 0.984 22 E CA 0.660 56.964 56.400 -0.160 0.000 0.800 22 E CB 0.041 29.606 29.700 -0.226 0.000 0.758 22 E HN 0.074 nan 8.360 nan 0.000 0.448 23 V N 0.875 120.666 119.914 -0.205 0.000 2.453 23 V HA -0.141 3.979 4.120 -0.000 0.000 0.247 23 V C 2.268 178.302 176.094 -0.100 0.000 1.048 23 V CA 1.884 64.078 62.300 -0.178 0.000 1.049 23 V CB -0.752 30.928 31.823 -0.238 0.000 0.672 23 V HN 0.405 nan 8.190 nan 0.000 0.457 24 G N 0.126 108.880 108.800 -0.077 0.000 2.404 24 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.215 24 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.215 24 G C 1.638 176.524 174.900 -0.024 0.000 1.174 24 G CA 0.877 45.959 45.100 -0.029 0.000 0.780 24 G HN 0.560 nan 8.290 nan 0.000 0.537 25 G N 0.581 109.360 108.800 -0.034 0.000 2.418 25 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.217 25 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.217 25 G C 1.626 176.509 174.900 -0.029 0.000 1.158 25 G CA 1.098 46.183 45.100 -0.025 0.000 0.771 25 G HN 0.517 nan 8.290 nan 0.000 0.545 26 E N 0.420 120.595 120.200 -0.041 0.000 2.106 26 E HA 0.028 4.378 4.350 -0.000 0.000 0.192 26 E C 2.897 179.480 176.600 -0.028 0.000 0.984 26 E CA 0.726 57.107 56.400 -0.032 0.000 0.806 26 E CB -0.133 29.548 29.700 -0.031 0.000 0.750 26 E HN 0.412 nan 8.360 nan 0.000 0.458 27 A N 1.092 123.892 122.820 -0.033 0.000 1.855 27 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 27 A C 2.155 179.731 177.584 -0.013 0.000 1.191 27 A CA 0.998 53.020 52.037 -0.025 0.000 0.613 27 A CB -0.592 18.386 19.000 -0.038 0.000 0.829 27 A HN 0.226 nan 8.150 nan 0.000 0.442 28 L N 0.184 121.399 121.223 -0.013 0.000 2.046 28 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 28 L C 2.401 179.235 176.870 -0.060 0.000 1.077 28 L CA 2.252 57.076 54.840 -0.028 0.000 0.747 28 L CB -1.050 41.000 42.059 -0.015 0.000 0.896 28 L HN 0.320 nan 8.230 nan 0.000 0.432 29 G N -0.806 107.968 108.800 -0.044 0.000 2.446 29 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 29 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 29 G C 1.769 176.639 174.900 -0.050 0.000 1.168 29 G CA 0.815 45.887 45.100 -0.047 0.000 0.771 29 G HN 0.387 nan 8.290 nan 0.000 0.551 30 R N -0.586 119.889 120.500 -0.041 0.000 2.115 30 R HA 0.049 4.389 4.340 -0.000 0.000 0.230 30 R C 2.482 178.756 176.300 -0.043 0.000 1.111 30 R CA 0.849 56.917 56.100 -0.053 0.000 0.976 30 R CB -0.466 29.806 30.300 -0.047 0.000 0.870 30 R HN 0.366 nan 8.270 nan 0.000 0.445 31 L N 1.137 122.366 121.223 0.011 0.000 2.013 31 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 31 L C 1.874 178.750 176.870 0.011 0.000 1.073 31 L CA 1.783 56.676 54.840 0.088 0.000 0.753 31 L CB -0.265 41.835 42.059 0.068 0.000 0.890 31 L HN 0.153 nan 8.230 nan 0.000 0.432 32 L N -1.974 119.219 121.223 -0.051 0.000 2.217 32 L HA -0.120 4.220 4.340 -0.000 0.000 0.211 32 L C 2.210 179.023 176.870 -0.095 0.000 1.107 32 L CA 0.406 55.204 54.840 -0.071 0.000 0.783 32 L CB -0.354 41.655 42.059 -0.083 0.000 0.919 32 L HN 0.147 nan 8.230 nan 0.000 0.442 33 V N -1.289 118.561 119.914 -0.108 0.000 2.500 33 V HA -0.118 4.002 4.120 -0.000 0.000 0.243 33 V C 2.224 178.196 176.094 -0.203 0.000 1.039 33 V CA 0.907 63.135 62.300 -0.121 0.000 1.053 33 V CB 0.466 32.230 31.823 -0.097 0.000 0.695 33 V HN 0.133 nan 8.190 nan 0.000 0.463 34 V N -1.280 118.446 119.914 -0.312 0.000 2.591 34 V HA -0.084 4.036 4.120 -0.000 0.000 0.249 34 V C 0.730 176.310 176.094 -0.857 0.000 1.053 34 V CA 1.262 63.216 62.300 -0.577 0.000 1.068 34 V CB -0.507 30.877 31.823 -0.731 0.000 0.689 34 V HN 0.623 nan 8.190 nan 0.000 0.462 35 Y N 0.337 120.389 120.300 -0.414 0.000 2.747 35 Y HA 0.380 4.931 4.550 0.000 0.000 0.362 35 Y C -1.662 173.653 175.900 -0.975 0.000 1.026 35 Y CA -2.772 54.712 58.100 -1.026 0.000 1.135 35 Y CB 0.371 38.204 38.460 -1.045 0.000 1.175 35 Y HN 0.144 nan 8.280 nan 0.000 0.643 36 P HA -0.182 nan 4.420 nan 0.000 0.221 36 P C 1.081 178.377 177.300 -0.007 0.000 1.145 36 P CA 1.424 64.451 63.100 -0.121 0.000 0.795 36 P CB -0.042 31.669 31.700 0.019 0.000 0.775 37 W N 1.174 122.538 121.300 0.107 0.000 2.421 37 W HA -0.089 4.571 4.660 -0.000 0.000 0.270 37 W C 1.666 178.240 176.519 0.091 0.000 1.233 37 W CA 1.522 58.909 57.345 0.070 0.000 1.226 37 W CB -2.452 27.042 29.460 0.057 0.000 1.121 37 W HN -0.061 nan 8.180 nan 0.000 0.579 38 T N -1.495 112.975 114.554 -0.140 0.000 3.007 38 T HA -0.188 4.162 4.350 -0.000 0.000 0.270 38 T C 1.517 176.404 174.700 0.312 0.000 1.107 38 T CA 1.498 63.710 62.100 0.186 0.000 1.118 38 T CB -0.568 68.377 68.868 0.129 0.000 0.889 38 T HN 0.472 nan 8.240 nan 0.000 0.506 39 Q N 1.122 121.019 119.800 0.162 0.000 2.297 39 Q HA -0.136 4.204 4.340 -0.000 0.000 0.208 39 Q C 2.477 178.546 176.000 0.115 0.000 0.981 39 Q CA 1.410 57.324 55.803 0.186 0.000 0.876 39 Q CB -0.338 28.456 28.738 0.093 0.000 0.921 39 Q HN 0.806 nan 8.270 nan 0.000 0.446 40 R N -0.272 120.206 120.500 -0.037 0.000 2.193 40 R HA -0.126 4.214 4.340 -0.000 0.000 0.229 40 R C 1.051 177.136 176.300 -0.359 0.000 1.110 40 R CA 1.376 57.341 56.100 -0.225 0.000 0.988 40 R CB -0.369 29.728 30.300 -0.338 0.000 0.871 40 R HN 0.133 nan 8.270 nan 0.000 0.458 41 F N -0.270 119.585 119.950 -0.159 0.000 2.811 41 F HA 0.198 4.725 4.527 -0.000 0.000 0.301 41 F C 0.351 175.591 175.800 -0.934 0.000 1.151 41 F CA 0.243 57.931 58.000 -0.520 0.000 1.412 41 F CB 0.265 38.864 39.000 -0.668 0.000 1.113 41 F HN -0.074 nan 8.300 nan 0.000 0.579 42 F N -1.285 118.579 119.950 -0.143 0.000 2.810 42 F HA 0.245 4.772 4.527 0.000 0.000 0.353 42 F C 1.422 177.099 175.800 -0.204 0.000 1.227 42 F CA -0.646 57.092 58.000 -0.437 0.000 1.210 42 F CB -0.205 38.406 39.000 -0.649 0.000 1.039 42 F HN -0.224 nan 8.300 nan 0.000 0.509 43 E N 0.877 121.078 120.200 0.001 0.000 2.171 43 E HA -0.207 4.143 4.350 -0.000 0.000 0.197 43 E C 2.293 178.965 176.600 0.120 0.000 0.997 43 E CA 1.895 58.327 56.400 0.053 0.000 0.810 43 E CB 0.084 29.790 29.700 0.010 0.000 0.738 43 E HN 0.307 nan 8.360 nan 0.000 0.467 44 S N -0.875 114.919 115.700 0.157 0.000 2.555 44 S HA -0.058 4.412 4.470 -0.000 0.000 0.230 44 S C 1.315 176.143 174.600 0.380 0.000 0.978 44 S CA 0.140 58.479 58.200 0.232 0.000 0.934 44 S CB -0.263 63.068 63.200 0.217 0.000 0.766 44 S HN 0.147 nan 8.310 nan 0.000 0.533 45 F N 2.639 122.646 119.950 0.095 0.000 2.811 45 F HA 0.386 4.913 4.527 -0.000 0.000 0.301 45 F C 1.970 177.802 175.800 0.054 0.000 1.151 45 F CA -0.415 57.635 58.000 0.083 0.000 1.412 45 F CB -0.571 38.496 39.000 0.112 0.000 1.113 45 F HN 0.499 nan 8.300 nan 0.000 0.579 46 G N 0.064 108.995 108.800 0.218 0.000 2.545 46 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.240 46 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.240 46 G C -0.654 174.311 174.900 0.108 0.000 1.172 46 G CA -0.199 44.974 45.100 0.122 0.000 0.949 46 G HN 0.200 nan 8.290 nan 0.000 0.574 47 D N 1.411 121.857 120.400 0.077 0.000 2.325 47 D HA 0.522 5.162 4.640 -0.000 0.000 0.251 47 D C 1.088 177.426 176.300 0.063 0.000 1.196 47 D CA 0.005 54.040 54.000 0.059 0.000 0.866 47 D CB 0.268 41.091 40.800 0.038 0.000 1.101 47 D HN 0.463 nan 8.370 nan 0.000 0.476 48 L N 2.966 124.225 121.223 0.060 0.000 3.267 48 L HA 0.104 4.444 4.340 -0.000 0.000 0.289 48 L C 1.601 178.491 176.870 0.032 0.000 1.260 48 L CA -0.159 54.711 54.840 0.050 0.000 1.034 48 L CB 0.297 42.395 42.059 0.066 0.000 1.413 48 L HN 0.337 nan 8.230 nan 0.000 0.594 49 S N -1.644 114.072 115.700 0.028 0.000 2.496 49 S HA 0.039 4.509 4.470 -0.000 0.000 0.224 49 S C 0.959 175.567 174.600 0.013 0.000 0.996 49 S CA 0.501 58.714 58.200 0.022 0.000 0.927 49 S CB -0.212 63.001 63.200 0.022 0.000 0.774 49 S HN 0.448 nan 8.310 nan 0.000 0.524 50 T N -2.805 111.754 114.554 0.009 0.000 2.883 50 T HA 0.597 4.947 4.350 -0.000 0.000 0.296 50 T C -2.766 171.931 174.700 -0.005 0.000 1.117 50 T CA -1.770 60.330 62.100 0.001 0.000 1.006 50 T CB 1.474 70.342 68.868 0.001 0.000 1.191 50 T HN -0.237 nan 8.240 nan 0.000 0.508 51 P HA -0.033 nan 4.420 nan 0.000 0.215 51 P C 0.867 178.158 177.300 -0.016 0.000 1.153 51 P CA 1.044 64.131 63.100 -0.021 0.000 0.853 51 P CB 0.001 31.685 31.700 -0.028 0.000 0.788 52 D N -0.799 119.594 120.400 -0.011 0.000 2.144 52 D HA -0.101 4.539 4.640 -0.000 0.000 0.199 52 D C 2.018 178.315 176.300 -0.005 0.000 0.984 52 D CA 1.465 55.460 54.000 -0.009 0.000 0.834 52 D CB -0.827 39.969 40.800 -0.007 0.000 0.955 52 D HN 0.049 nan 8.370 nan 0.000 0.465 53 A N 0.530 123.350 122.820 -0.000 0.000 1.902 53 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 53 A C 2.512 180.102 177.584 0.010 0.000 1.181 53 A CA 1.250 53.291 52.037 0.006 0.000 0.623 53 A CB -0.757 18.250 19.000 0.012 0.000 0.818 53 A HN 0.142 nan 8.150 nan 0.000 0.443 54 V N 0.076 119.994 119.914 0.006 0.000 2.261 54 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 54 V C 2.665 178.758 176.094 -0.001 0.000 1.047 54 V CA 2.101 64.405 62.300 0.005 0.000 1.015 54 V CB -0.674 31.142 31.823 -0.010 0.000 0.642 54 V HN 0.517 nan 8.190 nan 0.000 0.446 55 M N 0.422 120.016 119.600 -0.010 0.000 2.296 55 M HA 0.012 4.492 4.480 -0.000 0.000 0.265 55 M C 2.072 178.365 176.300 -0.012 0.000 1.064 55 M CA 1.785 57.077 55.300 -0.014 0.000 1.109 55 M CB -1.558 31.032 32.600 -0.016 0.000 1.396 55 M HN 0.439 nan 8.290 nan 0.000 0.430 56 G N 0.033 108.828 108.800 -0.009 0.000 3.088 56 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.217 56 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.217 56 G C 0.591 175.485 174.900 -0.009 0.000 1.159 56 G CA -0.293 44.800 45.100 -0.011 0.000 0.760 56 G HN 0.397 nan 8.290 nan 0.000 0.550 57 N N 1.386 120.086 118.700 -0.001 0.000 2.440 57 N HA 0.080 4.820 4.740 -0.000 0.000 0.265 57 N C -1.466 174.030 175.510 -0.024 0.000 1.239 57 N CA -1.243 51.807 53.050 0.000 0.000 0.909 57 N CB 1.959 40.466 38.487 0.033 0.000 1.066 57 N HN -0.089 nan 8.380 nan 0.000 0.474 58 P HA -0.094 nan 4.420 nan 0.000 0.218 58 P C 0.788 178.023 177.300 -0.109 0.000 1.149 58 P CA 1.456 64.519 63.100 -0.061 0.000 0.817 58 P CB 0.365 32.030 31.700 -0.059 0.000 0.785 59 K N -0.702 119.580 120.400 -0.197 0.000 2.103 59 K HA -0.029 4.291 4.320 -0.000 0.000 0.204 59 K C 1.966 178.370 176.600 -0.326 0.000 1.052 59 K CA 0.911 56.924 56.287 -0.457 0.000 0.945 59 K CB -0.685 31.272 32.500 -0.905 0.000 0.722 59 K HN -0.025 nan 8.250 nan 0.000 0.443 60 V N 2.046 121.936 119.914 -0.040 0.000 2.295 60 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 60 V C 2.049 178.191 176.094 0.079 0.000 1.049 60 V CA 1.777 64.161 62.300 0.139 0.000 1.024 60 V CB -0.354 31.520 31.823 0.085 0.000 0.648 60 V HN 0.291 nan 8.190 nan 0.000 0.447 61 K N 0.123 120.533 120.400 0.016 0.000 2.025 61 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 61 K C 2.325 178.935 176.600 0.016 0.000 1.049 61 K CA 1.438 57.728 56.287 0.005 0.000 0.933 61 K CB -0.433 32.057 32.500 -0.017 0.000 0.714 61 K HN 0.463 nan 8.250 nan 0.000 0.438 62 A N 0.846 123.669 122.820 0.005 0.000 1.902 62 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 62 A C 1.936 179.567 177.584 0.079 0.000 1.181 62 A CA 1.756 53.804 52.037 0.018 0.000 0.623 62 A CB -0.705 18.285 19.000 -0.017 0.000 0.818 62 A HN 0.334 nan 8.150 nan 0.000 0.443 63 H N -0.539 118.559 119.070 0.046 0.000 2.389 63 H HA 0.037 4.593 4.556 -0.000 0.000 0.299 63 H C 2.208 177.619 175.328 0.139 0.000 1.081 63 H CA 1.560 57.704 56.048 0.160 0.000 1.345 63 H CB -0.463 29.526 29.762 0.379 0.000 1.393 63 H HN 0.366 nan 8.280 nan 0.000 0.520 64 G N 0.254 109.115 108.800 0.101 0.000 2.442 64 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.219 64 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.219 64 G C 1.698 176.603 174.900 0.008 0.000 1.141 64 G CA 0.874 45.995 45.100 0.034 0.000 0.763 64 G HN 0.412 nan 8.290 nan 0.000 0.554 65 K N 0.362 120.767 120.400 0.009 0.000 2.097 65 K HA -0.018 4.302 4.320 -0.000 0.000 0.205 65 K C 2.411 179.027 176.600 0.027 0.000 1.050 65 K CA 1.298 57.596 56.287 0.018 0.000 0.938 65 K CB -0.167 32.340 32.500 0.010 0.000 0.718 65 K HN 0.259 nan 8.250 nan 0.000 0.442 66 K N 0.259 120.647 120.400 -0.020 0.000 2.057 66 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 66 K C 1.859 178.452 176.600 -0.012 0.000 1.049 66 K CA 1.344 57.612 56.287 -0.033 0.000 0.931 66 K CB 0.039 32.475 32.500 -0.106 0.000 0.714 66 K HN -0.019 nan 8.250 nan 0.000 0.440 67 V N 1.664 121.539 119.914 -0.065 0.000 2.332 67 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 67 V C 2.244 178.433 176.094 0.158 0.000 1.055 67 V CA 1.612 63.936 62.300 0.040 0.000 1.038 67 V CB -0.347 31.493 31.823 0.029 0.000 0.651 67 V HN 0.368 nan 8.190 nan 0.000 0.450 68 L N 0.177 121.499 121.223 0.165 0.000 2.191 68 L HA -0.084 4.256 4.340 -0.000 0.000 0.212 68 L C 2.591 179.686 176.870 0.374 0.000 1.103 68 L CA 1.509 56.539 54.840 0.316 0.000 0.769 68 L CB -1.165 41.071 42.059 0.293 0.000 0.908 68 L HN 0.503 nan 8.230 nan 0.000 0.438 69 G N -0.148 108.793 108.800 0.234 0.000 2.440 69 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 69 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 69 G C 1.763 176.771 174.900 0.180 0.000 1.154 69 G CA 0.846 46.064 45.100 0.197 0.000 0.767 69 G HN 0.473 nan 8.290 nan 0.000 0.552 70 A N 0.124 123.056 122.820 0.186 0.000 1.930 70 A HA 0.136 4.456 4.320 -0.000 0.000 0.217 70 A C 2.161 179.903 177.584 0.263 0.000 1.175 70 A CA 1.395 53.539 52.037 0.178 0.000 0.627 70 A CB -0.517 18.634 19.000 0.251 0.000 0.815 70 A HN 0.348 nan 8.150 nan 0.000 0.443 71 F N 1.339 121.387 119.950 0.163 0.000 2.095 71 F HA -0.191 4.336 4.527 0.000 0.000 0.298 71 F C 2.653 178.404 175.800 -0.083 0.000 1.104 71 F CA 1.962 60.008 58.000 0.078 0.000 1.232 71 F CB -0.299 38.718 39.000 0.028 0.000 0.987 71 F HN 0.208 nan 8.300 nan 0.000 0.475 72 S N 0.141 115.909 115.700 0.114 0.000 2.359 72 S HA -0.243 4.227 4.470 -0.000 0.000 0.224 72 S C 1.585 176.133 174.600 -0.086 0.000 1.035 72 S CA 1.590 59.781 58.200 -0.015 0.000 1.018 72 S CB -0.557 62.836 63.200 0.321 0.000 0.876 72 S HN 0.436 nan 8.310 nan 0.000 0.448 73 D N 1.089 121.475 120.400 -0.024 0.000 2.116 73 D HA -0.072 4.568 4.640 -0.000 0.000 0.193 73 D C 2.154 178.412 176.300 -0.069 0.000 0.998 73 D CA 1.357 55.331 54.000 -0.044 0.000 0.836 73 D CB -0.911 39.823 40.800 -0.111 0.000 0.951 73 D HN 0.454 nan 8.370 nan 0.000 0.449 74 G N 0.535 109.246 108.800 -0.150 0.000 2.442 74 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.219 74 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.219 74 G C 1.697 176.471 174.900 -0.210 0.000 1.141 74 G CA 0.407 45.453 45.100 -0.091 0.000 0.763 74 G HN 0.290 nan 8.290 nan 0.000 0.554 75 L N 0.503 121.498 121.223 -0.380 0.000 2.191 75 L HA -0.004 4.336 4.340 -0.000 0.000 0.212 75 L C 3.090 179.792 176.870 -0.280 0.000 1.103 75 L CA 0.812 55.411 54.840 -0.403 0.000 0.769 75 L CB -0.231 41.512 42.059 -0.527 0.000 0.908 75 L HN 0.312 nan 8.230 nan 0.000 0.438 76 A N -1.538 121.126 122.820 -0.259 0.000 2.218 76 A HA -0.024 4.296 4.320 -0.000 0.000 0.209 76 A C 0.528 177.725 177.584 -0.645 0.000 1.168 76 A CA 0.436 52.239 52.037 -0.389 0.000 0.804 76 A CB -0.481 18.286 19.000 -0.389 0.000 0.834 76 A HN 0.511 nan 8.150 nan 0.000 0.482 77 H N -1.302 117.677 119.070 -0.153 0.000 2.779 77 H HA 0.267 4.823 4.556 0.000 0.000 0.230 77 H C 0.559 175.812 175.328 -0.124 0.000 1.365 77 H CA -0.558 55.411 56.048 -0.131 0.000 1.086 77 H CB 0.523 30.197 29.762 -0.146 0.000 2.038 77 H HN 0.141 nan 8.280 nan 0.000 0.558 78 L N 0.547 121.718 121.223 -0.088 0.000 2.265 78 L HA -0.100 4.240 4.340 -0.000 0.000 0.215 78 L C 1.086 177.905 176.870 -0.085 0.000 1.117 78 L CA 1.554 56.326 54.840 -0.113 0.000 0.782 78 L CB -0.206 41.755 42.059 -0.163 0.000 0.914 78 L HN 0.489 nan 8.230 nan 0.000 0.441 79 D N -1.457 118.910 120.400 -0.056 0.000 2.339 79 D HA -0.009 4.631 4.640 -0.000 0.000 0.217 79 D C 0.629 176.914 176.300 -0.025 0.000 1.050 79 D CA 0.323 54.297 54.000 -0.043 0.000 0.856 79 D CB 0.161 40.939 40.800 -0.036 0.000 0.922 79 D HN 0.201 nan 8.370 nan 0.000 0.518 80 N N 0.329 119.024 118.700 -0.008 0.000 2.622 80 N HA 0.107 4.847 4.740 -0.000 0.000 0.293 80 N C 0.881 176.386 175.510 -0.008 0.000 1.788 80 N CA -0.037 53.004 53.050 -0.014 0.000 0.860 80 N CB 0.019 38.499 38.487 -0.011 0.000 1.388 80 N HN -0.095 nan 8.380 nan 0.000 0.496 81 L N 0.056 121.286 121.223 0.011 0.000 2.083 81 L HA -0.071 4.269 4.340 -0.000 0.000 0.209 81 L C 2.014 178.961 176.870 0.128 0.000 1.083 81 L CA 1.082 55.988 54.840 0.109 0.000 0.752 81 L CB -0.103 42.001 42.059 0.074 0.000 0.899 81 L HN 0.247 nan 8.230 nan 0.000 0.433 82 K N 0.030 120.428 120.400 -0.004 0.000 2.057 82 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 82 K C 2.165 178.779 176.600 0.023 0.000 1.049 82 K CA 1.313 57.572 56.287 -0.048 0.000 0.931 82 K CB -0.451 31.857 32.500 -0.319 0.000 0.714 82 K HN 0.392 nan 8.250 nan 0.000 0.440 83 G N 0.500 109.289 108.800 -0.018 0.000 2.404 83 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.215 83 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.215 83 G C 1.485 176.339 174.900 -0.076 0.000 1.174 83 G CA 1.182 46.264 45.100 -0.030 0.000 0.780 83 G HN 0.200 nan 8.290 nan 0.000 0.537 84 T N 0.875 115.343 114.554 -0.143 0.000 2.720 84 T HA -0.094 4.256 4.350 -0.000 0.000 0.268 84 T C 1.702 176.176 174.700 -0.377 0.000 1.037 84 T CA 1.003 62.900 62.100 -0.338 0.000 1.144 84 T CB -0.284 68.318 68.868 -0.443 0.000 0.864 84 T HN 0.232 nan 8.240 nan 0.000 0.444 85 F N 0.650 120.551 119.950 -0.081 0.000 2.693 85 F HA 0.486 5.013 4.527 0.000 0.000 0.303 85 F C 2.050 177.844 175.800 -0.010 0.000 1.097 85 F CA -0.536 57.429 58.000 -0.059 0.000 1.330 85 F CB -0.439 38.509 39.000 -0.087 0.000 1.067 85 F HN 0.083 nan 8.300 nan 0.000 0.565 86 A N -0.054 122.837 122.820 0.118 0.000 1.892 86 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 86 A C 2.341 179.979 177.584 0.089 0.000 1.188 86 A CA 2.600 54.706 52.037 0.114 0.000 0.631 86 A CB -1.158 17.886 19.000 0.074 0.000 0.822 86 A HN 0.301 nan 8.150 nan 0.000 0.447 87 T N 0.198 114.781 114.554 0.049 0.000 2.708 87 T HA -0.069 4.281 4.350 -0.000 0.000 0.266 87 T C 1.808 176.562 174.700 0.090 0.000 1.037 87 T CA 1.460 63.585 62.100 0.042 0.000 1.146 87 T CB -0.346 68.527 68.868 0.008 0.000 0.865 87 T HN 0.353 nan 8.240 nan 0.000 0.435 88 L N 0.681 121.986 121.223 0.136 0.000 2.141 88 L HA -0.069 4.271 4.340 -0.000 0.000 0.209 88 L C 2.843 179.887 176.870 0.290 0.000 1.094 88 L CA 0.813 55.798 54.840 0.241 0.000 0.763 88 L CB -0.471 41.762 42.059 0.289 0.000 0.908 88 L HN 0.285 nan 8.230 nan 0.000 0.437 89 S N -0.013 115.812 115.700 0.209 0.000 2.348 89 S HA -0.221 4.249 4.470 -0.000 0.000 0.221 89 S C 1.821 176.495 174.600 0.123 0.000 1.033 89 S CA 1.548 59.880 58.200 0.221 0.000 1.010 89 S CB -0.080 63.262 63.200 0.237 0.000 0.891 89 S HN 0.436 nan 8.310 nan 0.000 0.442 90 E N 0.260 120.502 120.200 0.070 0.000 2.118 90 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 90 E C 2.072 178.655 176.600 -0.029 0.000 0.992 90 E CA 1.268 57.666 56.400 -0.004 0.000 0.804 90 E CB -0.268 29.438 29.700 0.009 0.000 0.741 90 E HN 0.436 nan 8.360 nan 0.000 0.458 91 L N 0.420 121.661 121.223 0.029 0.000 1.994 91 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 91 L C 1.997 178.823 176.870 -0.073 0.000 1.071 91 L CA 1.996 56.822 54.840 -0.023 0.000 0.745 91 L CB -0.354 41.703 42.059 -0.003 0.000 0.892 91 L HN 0.068 nan 8.230 nan 0.000 0.431 92 H N -1.941 117.133 119.070 0.007 0.000 2.421 92 H HA -0.178 4.378 4.556 -0.000 0.000 0.298 92 H C 2.349 177.638 175.328 -0.065 0.000 1.087 92 H CA 1.737 57.834 56.048 0.082 0.000 1.330 92 H CB -0.572 29.412 29.762 0.370 0.000 1.388 92 H HN 0.563 nan 8.280 nan 0.000 0.526 93 C N 0.341 119.450 119.300 -0.319 0.000 2.541 93 C HA -0.099 4.361 4.460 -0.000 0.000 0.282 93 C C 2.291 177.074 174.990 -0.344 0.000 1.263 93 C CA 1.153 59.750 59.018 -0.702 0.000 1.709 93 C CB -0.466 26.538 27.740 -1.228 0.000 2.097 93 C HN 0.549 nan 8.230 nan 0.000 0.480 94 D N -0.101 120.146 120.400 -0.255 0.000 2.162 94 D HA -0.072 4.568 4.640 -0.000 0.000 0.203 94 D C 2.129 178.239 176.300 -0.318 0.000 0.967 94 D CA 1.192 55.094 54.000 -0.162 0.000 0.840 94 D CB -0.376 40.406 40.800 -0.030 0.000 0.972 94 D HN 0.629 nan 8.370 nan 0.000 0.482 95 K N -0.056 120.144 120.400 -0.333 0.000 2.214 95 K HA 0.144 4.464 4.320 -0.000 0.000 0.201 95 K C 1.874 178.181 176.600 -0.487 0.000 1.049 95 K CA 0.233 56.325 56.287 -0.325 0.000 0.978 95 K CB 0.306 32.707 32.500 -0.166 0.000 0.842 95 K HN 0.003 nan 8.250 nan 0.000 0.474 96 L N -0.230 120.733 121.223 -0.433 0.000 2.463 96 L HA 0.136 4.476 4.340 -0.000 0.000 0.219 96 L C -0.194 176.611 176.870 -0.108 0.000 1.088 96 L CA -0.133 54.553 54.840 -0.257 0.000 0.849 96 L CB -0.088 41.832 42.059 -0.232 0.000 1.012 96 L HN 0.307 nan 8.230 nan 0.000 0.468 97 H N -0.681 118.427 119.070 0.064 0.000 2.770 97 H HA -0.104 4.452 4.556 -0.000 0.000 0.309 97 H C -0.305 175.145 175.328 0.204 0.000 1.206 97 H CA 0.148 56.270 56.048 0.124 0.000 1.147 97 H CB -2.135 27.696 29.762 0.115 0.000 1.422 97 H HN 0.068 nan 8.280 nan 0.000 0.420 98 V N 1.597 121.608 119.914 0.162 0.000 2.385 98 V HA 0.034 4.154 4.120 -0.000 0.000 0.269 98 V C 1.001 177.065 176.094 -0.050 0.000 1.043 98 V CA -0.566 61.651 62.300 -0.138 0.000 0.906 98 V CB 1.710 33.362 31.823 -0.285 0.000 0.995 98 V HN 0.291 nan 8.190 nan 0.000 0.467 99 D N 8.053 128.412 120.400 -0.068 0.000 2.472 99 D HA 0.053 4.693 4.640 -0.000 0.000 0.248 99 D C -1.493 174.459 176.300 -0.579 0.000 1.174 99 D CA -1.562 52.331 54.000 -0.178 0.000 0.883 99 D CB 1.754 42.533 40.800 -0.034 0.000 1.149 99 D HN 0.241 nan 8.370 nan 0.000 0.488 100 P HA -0.111 nan 4.420 nan 0.000 0.225 100 P C 0.956 177.800 177.300 -0.761 0.000 1.148 100 P CA 0.601 62.948 63.100 -1.254 0.000 0.779 100 P CB 0.288 31.477 31.700 -0.850 0.000 0.780 101 E N 0.834 120.776 120.200 -0.429 0.000 2.171 101 E HA -0.219 4.131 4.350 -0.000 0.000 0.197 101 E C 1.434 177.892 176.600 -0.236 0.000 0.997 101 E CA 1.585 57.842 56.400 -0.239 0.000 0.810 101 E CB -1.120 28.501 29.700 -0.131 0.000 0.738 101 E HN 0.293 nan 8.360 nan 0.000 0.467 102 N N -1.020 117.478 118.700 -0.336 0.000 2.364 102 N HA -0.119 4.621 4.740 -0.000 0.000 0.183 102 N C 0.996 176.433 175.510 -0.122 0.000 1.022 102 N CA 1.000 53.909 53.050 -0.235 0.000 0.883 102 N CB -0.162 38.182 38.487 -0.237 0.000 0.965 102 N HN 0.159 nan 8.380 nan 0.000 0.438 103 F N 0.929 120.812 119.950 -0.112 0.000 2.234 103 F HA 0.023 4.550 4.527 -0.000 0.000 0.299 103 F C 2.390 178.140 175.800 -0.084 0.000 1.087 103 F CA 0.582 58.516 58.000 -0.111 0.000 1.340 103 F CB -0.658 38.252 39.000 -0.150 0.000 1.031 103 F HN 0.012 nan 8.300 nan 0.000 0.500 104 R N 0.738 121.278 120.500 0.067 0.000 2.075 104 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 104 R C 2.141 178.436 176.300 -0.009 0.000 1.126 104 R CA 1.039 57.155 56.100 0.028 0.000 0.963 104 R CB -0.393 29.906 30.300 -0.003 0.000 0.858 104 R HN 0.288 nan 8.270 nan 0.000 0.435 105 L N 0.683 121.853 121.223 -0.089 0.000 2.012 105 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 105 L C 2.500 179.336 176.870 -0.058 0.000 1.073 105 L CA 0.850 55.572 54.840 -0.198 0.000 0.748 105 L CB -0.509 41.255 42.059 -0.491 0.000 0.891 105 L HN 0.274 nan 8.230 nan 0.000 0.431 106 L N 0.240 121.462 121.223 -0.002 0.000 2.093 106 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 106 L C 2.348 179.240 176.870 0.036 0.000 1.085 106 L CA 1.998 56.865 54.840 0.044 0.000 0.755 106 L CB -1.044 41.064 42.059 0.082 0.000 0.904 106 L HN 0.129 nan 8.230 nan 0.000 0.435 107 G N -0.681 108.148 108.800 0.048 0.000 2.440 107 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.218 107 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.218 107 G C 1.434 176.376 174.900 0.071 0.000 1.154 107 G CA 0.859 45.994 45.100 0.058 0.000 0.767 107 G HN 0.448 nan 8.290 nan 0.000 0.552 108 N N 0.232 118.977 118.700 0.075 0.000 2.244 108 N HA -0.065 4.675 4.740 -0.000 0.000 0.183 108 N C 2.316 177.880 175.510 0.090 0.000 1.016 108 N CA 0.830 53.936 53.050 0.095 0.000 0.866 108 N CB -0.372 38.173 38.487 0.097 0.000 0.980 108 N HN 0.196 nan 8.380 nan 0.000 0.430 109 V N 1.374 121.341 119.914 0.088 0.000 2.343 109 V HA -0.172 3.948 4.120 -0.000 0.000 0.247 109 V C 2.349 178.453 176.094 0.016 0.000 1.051 109 V CA 0.974 63.318 62.300 0.072 0.000 1.036 109 V CB -0.536 31.345 31.823 0.097 0.000 0.654 109 V HN 0.200 nan 8.190 nan 0.000 0.451 110 L N 0.163 121.384 121.223 -0.004 0.000 2.012 110 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 110 L C 2.383 179.220 176.870 -0.056 0.000 1.073 110 L CA 1.928 56.736 54.840 -0.053 0.000 0.748 110 L CB -0.681 41.305 42.059 -0.122 0.000 0.891 110 L HN 0.133 nan 8.230 nan 0.000 0.431 111 V N -1.010 118.912 119.914 0.013 0.000 2.332 111 V HA -0.389 3.731 4.120 -0.000 0.000 0.248 111 V C 2.678 178.722 176.094 -0.084 0.000 1.055 111 V CA 1.972 64.295 62.300 0.039 0.000 1.038 111 V CB -0.889 31.062 31.823 0.213 0.000 0.651 111 V HN 0.671 nan 8.190 nan 0.000 0.450 112 C N -0.722 118.568 119.300 -0.017 0.000 2.413 112 C HA -0.127 4.333 4.460 -0.000 0.000 0.276 112 C C 2.739 177.684 174.990 -0.075 0.000 1.248 112 C CA 0.993 59.991 59.018 -0.033 0.000 1.742 112 C CB -0.918 26.817 27.740 -0.009 0.000 2.017 112 C HN 0.456 nan 8.230 nan 0.000 0.481 113 V N 0.789 120.659 119.914 -0.075 0.000 2.427 113 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 113 V C 2.307 178.333 176.094 -0.113 0.000 1.051 113 V CA 1.700 63.973 62.300 -0.046 0.000 1.048 113 V CB -0.577 31.215 31.823 -0.052 0.000 0.666 113 V HN 0.553 nan 8.190 nan 0.000 0.456 114 L N 0.144 121.206 121.223 -0.267 0.000 2.046 114 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 114 L C 2.763 179.308 176.870 -0.543 0.000 1.077 114 L CA 1.590 56.198 54.840 -0.386 0.000 0.747 114 L CB -0.849 40.792 42.059 -0.696 0.000 0.896 114 L HN 0.352 nan 8.230 nan 0.000 0.432 115 A N -0.561 121.780 122.820 -0.799 0.000 1.908 115 A HA -0.311 4.009 4.320 -0.000 0.000 0.218 115 A C 2.178 179.752 177.584 -0.016 0.000 1.181 115 A CA 2.076 53.905 52.037 -0.346 0.000 0.627 115 A CB -0.848 18.114 19.000 -0.064 0.000 0.818 115 A HN 0.492 nan 8.150 nan 0.000 0.445 116 H N -1.153 117.840 119.070 -0.128 0.000 2.353 116 H HA -0.175 4.380 4.556 -0.000 0.000 0.300 116 H C 1.936 177.205 175.328 -0.099 0.000 1.090 116 H CA 2.246 58.245 56.048 -0.082 0.000 1.327 116 H CB -0.463 29.253 29.762 -0.077 0.000 1.383 116 H HN 0.740 nan 8.280 nan 0.000 0.508 117 H N -1.095 117.815 119.070 -0.266 0.000 2.333 117 H HA -0.030 4.526 4.556 0.000 0.000 0.302 117 H C 1.511 176.585 175.328 -0.424 0.000 1.075 117 H CA 1.926 57.694 56.048 -0.466 0.000 1.348 117 H CB -0.451 28.929 29.762 -0.637 0.000 1.393 117 H HN 0.298 nan 8.280 nan 0.000 0.509 118 F N 0.267 120.099 119.950 -0.197 0.000 2.664 118 F HA 0.188 4.715 4.527 -0.000 0.000 0.296 118 F C 2.072 177.828 175.800 -0.072 0.000 1.125 118 F CA 0.779 58.692 58.000 -0.145 0.000 1.444 118 F CB -0.281 38.749 39.000 0.049 0.000 1.114 118 F HN 0.515 nan 8.300 nan 0.000 0.576 119 G N 0.698 109.559 108.800 0.101 0.000 2.611 119 G HA2 -0.475 3.485 3.960 -0.000 0.000 0.301 119 G HA3 -0.475 3.485 3.960 -0.000 0.000 0.301 119 G C 1.169 176.167 174.900 0.163 0.000 1.233 119 G CA 0.680 45.837 45.100 0.094 0.000 0.993 119 G HN 0.255 nan 8.290 nan 0.000 0.553 120 K N 0.538 121.003 120.400 0.109 0.000 2.218 120 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 120 K C 2.431 179.103 176.600 0.120 0.000 1.046 120 K CA 2.005 58.353 56.287 0.102 0.000 0.933 120 K CB -0.159 32.379 32.500 0.063 0.000 0.728 120 K HN 0.568 nan 8.250 nan 0.000 0.454 121 E N -0.537 119.755 120.200 0.154 0.000 2.268 121 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 121 E C -0.167 176.531 176.600 0.164 0.000 0.995 121 E CA 0.356 56.844 56.400 0.146 0.000 0.836 121 E CB 0.048 29.862 29.700 0.189 0.000 0.763 121 E HN 0.170 nan 8.360 nan 0.000 0.491 122 F N 2.881 122.870 119.950 0.065 0.000 2.626 122 F HA 0.099 4.626 4.527 -0.000 0.000 0.353 122 F C 0.134 175.960 175.800 0.045 0.000 1.230 122 F CA -0.286 57.737 58.000 0.038 0.000 1.298 122 F CB -0.482 38.572 39.000 0.089 0.000 1.670 122 F HN -0.159 nan 8.300 nan 0.000 0.633 123 T N 1.696 116.185 114.554 -0.109 0.000 2.802 123 T HA 0.169 4.519 4.350 -0.000 0.000 0.305 123 T C -1.541 173.043 174.700 -0.193 0.000 1.053 123 T CA -1.351 60.692 62.100 -0.095 0.000 1.058 123 T CB 0.981 69.812 68.868 -0.061 0.000 0.988 123 T HN 0.172 nan 8.240 nan 0.000 0.539 124 P HA -0.036 nan 4.420 nan 0.000 0.216 124 P C -1.468 175.763 177.300 -0.114 0.000 1.153 124 P CA 1.296 64.340 63.100 -0.093 0.000 0.858 124 P CB -1.126 30.554 31.700 -0.033 0.000 0.789 125 P HA -0.083 nan 4.420 nan 0.000 0.218 125 P C 1.561 178.799 177.300 -0.104 0.000 1.149 125 P CA 0.958 64.013 63.100 -0.075 0.000 0.817 125 P CB -0.386 31.284 31.700 -0.049 0.000 0.785 126 V N 0.047 119.857 119.914 -0.174 0.000 2.307 126 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 126 V C 2.728 178.655 176.094 -0.278 0.000 1.045 126 V CA 1.873 64.060 62.300 -0.188 0.000 1.024 126 V CB -1.245 30.441 31.823 -0.228 0.000 0.651 126 V HN 0.179 nan 8.190 nan 0.000 0.449 127 Q N 0.181 119.588 119.800 -0.655 0.000 2.077 127 Q HA -0.268 4.072 4.340 -0.000 0.000 0.206 127 Q C 2.246 178.225 176.000 -0.034 0.000 0.989 127 Q CA 2.337 57.851 55.803 -0.482 0.000 0.853 127 Q CB -0.320 28.194 28.738 -0.373 0.000 0.907 127 Q HN 0.617 nan 8.270 nan 0.000 0.418 128 A N 0.767 123.558 122.820 -0.048 0.000 1.908 128 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 128 A C 2.302 179.904 177.584 0.031 0.000 1.181 128 A CA 1.857 53.902 52.037 0.013 0.000 0.627 128 A CB -1.037 17.961 19.000 -0.003 0.000 0.818 128 A HN 0.600 nan 8.150 nan 0.000 0.445 129 A N -1.484 121.339 122.820 0.005 0.000 1.877 129 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 129 A C 2.092 179.636 177.584 -0.067 0.000 1.186 129 A CA 1.602 53.612 52.037 -0.046 0.000 0.620 129 A CB -0.857 18.092 19.000 -0.086 0.000 0.822 129 A HN 0.584 nan 8.150 nan 0.000 0.443 130 Y N 0.320 120.657 120.300 0.061 0.000 2.274 130 Y HA -0.219 4.331 4.550 -0.000 0.000 0.290 130 Y C 2.864 178.854 175.900 0.151 0.000 1.145 130 Y CA 1.743 59.940 58.100 0.163 0.000 1.203 130 Y CB -0.060 38.589 38.460 0.315 0.000 0.984 130 Y HN 0.344 nan 8.280 nan 0.000 0.533 131 Q N 0.445 120.387 119.800 0.237 0.000 2.124 131 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 131 Q C 2.030 178.094 176.000 0.107 0.000 0.977 131 Q CA 1.333 57.238 55.803 0.171 0.000 0.850 131 Q CB -0.298 28.522 28.738 0.137 0.000 0.901 131 Q HN 0.526 nan 8.270 nan 0.000 0.429 132 K N 0.123 120.559 120.400 0.061 0.000 2.057 132 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 132 K C 2.243 178.800 176.600 -0.072 0.000 1.049 132 K CA 1.296 57.586 56.287 0.005 0.000 0.931 132 K CB -0.131 32.342 32.500 -0.046 0.000 0.714 132 K HN -0.008 nan 8.250 nan 0.000 0.440 133 V N 1.495 121.360 119.914 -0.082 0.000 2.295 133 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 133 V C 2.420 178.509 176.094 -0.007 0.000 1.049 133 V CA 1.985 64.211 62.300 -0.123 0.000 1.024 133 V CB -0.538 31.164 31.823 -0.202 0.000 0.648 133 V HN 0.259 nan 8.190 nan 0.000 0.447 134 V N -0.851 119.154 119.914 0.152 0.000 2.515 134 V HA -0.079 4.041 4.120 -0.000 0.000 0.250 134 V C 2.451 178.591 176.094 0.076 0.000 1.058 134 V CA 1.748 64.169 62.300 0.201 0.000 1.064 134 V CB -1.277 30.688 31.823 0.237 0.000 0.675 134 V HN 0.376 nan 8.190 nan 0.000 0.461 135 A N 1.492 124.346 122.820 0.055 0.000 1.902 135 A HA 0.059 4.379 4.320 -0.000 0.000 0.217 135 A C 2.399 179.975 177.584 -0.013 0.000 1.181 135 A CA 1.975 54.032 52.037 0.034 0.000 0.623 135 A CB -1.502 17.534 19.000 0.060 0.000 0.818 135 A HN 0.695 nan 8.150 nan 0.000 0.443 136 G N -0.597 108.167 108.800 -0.059 0.000 2.418 136 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.217 136 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.217 136 G C 1.510 176.312 174.900 -0.164 0.000 1.158 136 G CA 1.227 46.261 45.100 -0.110 0.000 0.771 136 G HN 0.310 nan 8.290 nan 0.000 0.545 137 V N 1.567 121.351 119.914 -0.216 0.000 2.295 137 V HA -0.130 3.990 4.120 -0.000 0.000 0.246 137 V C 3.336 179.175 176.094 -0.424 0.000 1.049 137 V CA 2.043 64.078 62.300 -0.442 0.000 1.024 137 V CB -0.876 30.715 31.823 -0.386 0.000 0.648 137 V HN 0.472 nan 8.190 nan 0.000 0.447 138 A N 0.323 123.028 122.820 -0.192 0.000 1.902 138 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 138 A C 2.225 179.793 177.584 -0.028 0.000 1.181 138 A CA 2.112 54.104 52.037 -0.076 0.000 0.623 138 A CB -0.833 18.204 19.000 0.063 0.000 0.818 138 A HN 0.633 nan 8.150 nan 0.000 0.443 139 N N 0.390 119.068 118.700 -0.036 0.000 2.142 139 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 139 N C 1.910 177.428 175.510 0.014 0.000 1.023 139 N CA 1.485 54.541 53.050 0.010 0.000 0.852 139 N CB -0.227 38.264 38.487 0.008 0.000 0.998 139 N HN 0.359 nan 8.380 nan 0.000 0.424 140 A N 1.487 124.258 122.820 -0.081 0.000 1.898 140 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 140 A C 2.394 179.968 177.584 -0.016 0.000 1.181 140 A CA 0.709 52.718 52.037 -0.047 0.000 0.620 140 A CB -0.658 18.294 19.000 -0.079 0.000 0.819 140 A HN 0.332 nan 8.150 nan 0.000 0.442 141 L N -0.893 120.181 121.223 -0.249 0.000 2.275 141 L HA -0.117 4.223 4.340 -0.000 0.000 0.215 141 L C 2.775 179.737 176.870 0.154 0.000 1.119 141 L CA 0.775 55.442 54.840 -0.289 0.000 0.790 141 L CB -0.263 41.145 42.059 -1.086 0.000 0.919 141 L HN 0.437 nan 8.230 nan 0.000 0.443 142 A N -1.761 121.192 122.820 0.221 0.000 2.169 142 A HA -0.162 4.158 4.320 -0.000 0.000 0.212 142 A C 2.147 179.929 177.584 0.329 0.000 1.153 142 A CA 0.485 52.653 52.037 0.218 0.000 0.756 142 A CB -0.698 18.334 19.000 0.054 0.000 0.813 142 A HN 0.451 nan 8.150 nan 0.000 0.471 143 H N 0.145 119.338 119.070 0.206 0.000 2.389 143 H HA -0.002 4.554 4.556 -0.000 0.000 0.299 143 H C 0.673 176.124 175.328 0.205 0.000 1.081 143 H CA 1.277 57.422 56.048 0.162 0.000 1.345 143 H CB 0.234 30.059 29.762 0.105 0.000 1.393 143 H HN 0.181 nan 8.280 nan 0.000 0.520 144 K N 0.771 121.277 120.400 0.177 0.000 2.458 144 K HA 0.006 4.326 4.320 -0.000 0.000 0.194 144 K C -0.347 176.365 176.600 0.187 0.000 1.024 144 K CA -0.176 56.166 56.287 0.091 0.000 1.108 144 K CB -0.507 32.054 32.500 0.102 0.000 0.846 144 K HN 0.232 nan 8.250 nan 0.000 0.518 145 Y N 1.627 121.988 120.300 0.102 0.000 2.457 145 Y HA 0.006 4.556 4.550 0.000 0.000 0.341 145 Y C 1.223 177.199 175.900 0.126 0.000 1.240 145 Y CA 0.306 58.471 58.100 0.107 0.000 1.437 145 Y CB 0.388 38.883 38.460 0.059 0.000 1.328 145 Y HN 0.321 nan 8.280 nan 0.000 0.588 146 H N 0.000 119.137 119.070 0.111 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.083 56.048 0.058 0.000 1.023 146 H CB 0.000 29.768 29.762 0.010 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496