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 2x3y_1_B DATA FIRST_RESID 3 DATA SEQUENCE NRELTYITNS IAEAQRVMAA MLADERLLAT VRKVADACIA SIAQGGKVLL DATA SEQUENCE AGNGGSAADA QHIAGEFVSR FAFDRPGLPA VALTTDTSIL TAIGNDYGYE DATA SEQUENCE KLFSRQVQAL GNEGDVLIGY STSGKSPNIL AAFREAKAKG MTCVGFTGNR DATA SEQUENCE GGEMRELCDL LLEVPSADTP KIQEGHLVLG HIVCGLVEHS IFG 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.526 175.510 0.027 0.000 1.280 3 N CA 0.000 53.061 53.050 0.018 0.000 0.885 3 N CB 0.000 38.497 38.487 0.017 0.000 1.341 4 R N 0.894 121.408 120.500 0.025 0.000 2.127 4 R HA -0.086 4.253 4.340 -0.000 0.000 0.238 4 R C 0.853 177.192 176.300 0.066 0.000 1.134 4 R CA 2.071 58.193 56.100 0.037 0.000 0.975 4 R CB 0.043 30.353 30.300 0.017 0.000 0.865 4 R HN 0.756 nan 8.270 nan 0.000 0.447 5 E N 0.207 120.439 120.200 0.053 0.000 2.047 5 E HA -0.201 4.148 4.350 -0.000 0.000 0.191 5 E C 1.931 178.600 176.600 0.115 0.000 0.987 5 E CA 1.173 57.620 56.400 0.079 0.000 0.799 5 E CB -0.140 29.586 29.700 0.044 0.000 0.752 5 E HN 0.187 nan 8.360 nan 0.000 0.449 6 L N 1.052 122.319 121.223 0.073 0.000 2.042 6 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 6 L C 2.163 179.069 176.870 0.060 0.000 1.076 6 L CA 1.911 56.786 54.840 0.059 0.000 0.749 6 L CB -0.748 41.333 42.059 0.037 0.000 0.893 6 L HN 0.054 nan 8.230 nan 0.000 0.432 7 T N -1.446 113.149 114.554 0.067 0.000 2.746 7 T HA -0.258 4.092 4.350 -0.000 0.000 0.267 7 T C 1.646 176.392 174.700 0.076 0.000 1.039 7 T CA 1.898 64.033 62.100 0.059 0.000 1.142 7 T CB -0.541 68.362 68.868 0.059 0.000 0.866 7 T HN 0.535 nan 8.240 nan 0.000 0.444 8 Y N 1.611 121.913 120.300 0.003 0.000 2.145 8 Y HA -0.093 4.456 4.550 -0.000 0.000 0.286 8 Y C 1.986 177.889 175.900 0.003 0.000 1.145 8 Y CA 0.926 59.027 58.100 0.003 0.000 1.148 8 Y CB -0.490 37.972 38.460 0.003 0.000 0.981 8 Y HN 0.180 nan 8.280 nan 0.000 0.507 9 I N -0.103 120.483 120.570 0.027 0.000 2.127 9 I HA -0.368 3.802 4.170 -0.000 0.000 0.241 9 I C 2.518 178.572 176.117 -0.105 0.000 1.075 9 I CA 2.139 63.406 61.300 -0.055 0.000 1.334 9 I CB -0.954 37.072 38.000 0.043 0.000 1.040 9 I HN 0.382 nan 8.210 nan 0.000 0.405 10 T N -1.138 113.383 114.554 -0.055 0.000 2.777 10 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 10 T C 1.755 176.409 174.700 -0.077 0.000 1.040 10 T CA 1.345 63.415 62.100 -0.050 0.000 1.141 10 T CB -0.583 68.273 68.868 -0.021 0.000 0.868 10 T HN 0.193 nan 8.240 nan 0.000 0.444 11 N N 1.740 120.384 118.700 -0.093 0.000 2.094 11 N HA -0.061 4.678 4.740 -0.000 0.000 0.191 11 N C 2.230 177.649 175.510 -0.152 0.000 1.023 11 N CA 1.545 54.533 53.050 -0.104 0.000 0.857 11 N CB -0.717 37.718 38.487 -0.086 0.000 1.013 11 N HN 0.465 nan 8.380 nan 0.000 0.426 12 S N 0.840 116.384 115.700 -0.259 0.000 2.368 12 S HA 0.028 4.498 4.470 -0.000 0.000 0.225 12 S C 2.101 176.617 174.600 -0.140 0.000 1.030 12 S CA 0.624 58.670 58.200 -0.257 0.000 0.999 12 S CB -0.131 62.822 63.200 -0.410 0.000 0.844 12 S HN 0.284 nan 8.310 nan 0.000 0.459 13 I N 1.687 122.190 120.570 -0.113 0.000 2.252 13 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 13 I C 2.717 178.804 176.117 -0.050 0.000 1.102 13 I CA 0.997 62.258 61.300 -0.064 0.000 1.385 13 I CB -0.534 37.438 38.000 -0.046 0.000 1.064 13 I HN 0.253 nan 8.210 nan 0.000 0.414 14 A N 0.612 123.400 122.820 -0.052 0.000 1.908 14 A HA -0.282 4.037 4.320 -0.000 0.000 0.218 14 A C 2.224 179.786 177.584 -0.036 0.000 1.181 14 A CA 2.165 54.179 52.037 -0.038 0.000 0.627 14 A CB -0.585 18.393 19.000 -0.035 0.000 0.818 14 A HN 0.404 nan 8.150 nan 0.000 0.445 15 E N 0.284 120.455 120.200 -0.049 0.000 2.077 15 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 15 E C 1.988 178.567 176.600 -0.035 0.000 0.989 15 E CA 1.661 58.036 56.400 -0.042 0.000 0.800 15 E CB -0.498 29.170 29.700 -0.054 0.000 0.746 15 E HN 0.479 nan 8.360 nan 0.000 0.452 16 A N 0.405 123.202 122.820 -0.038 0.000 1.930 16 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 16 A C 2.225 179.800 177.584 -0.016 0.000 1.175 16 A CA 1.711 53.732 52.037 -0.027 0.000 0.627 16 A CB -0.666 18.319 19.000 -0.026 0.000 0.815 16 A HN 0.436 nan 8.150 nan 0.000 0.443 17 Q N -0.515 119.275 119.800 -0.016 0.000 2.124 17 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 17 Q C 2.333 178.328 176.000 -0.008 0.000 0.977 17 Q CA 1.476 57.274 55.803 -0.008 0.000 0.850 17 Q CB -0.161 28.571 28.738 -0.009 0.000 0.901 17 Q HN 0.668 nan 8.270 nan 0.000 0.429 18 R N -0.272 120.220 120.500 -0.013 0.000 2.073 18 R HA -0.133 4.206 4.340 -0.000 0.000 0.234 18 R C 2.157 178.451 176.300 -0.010 0.000 1.134 18 R CA 1.542 57.635 56.100 -0.011 0.000 0.952 18 R CB -0.258 30.033 30.300 -0.015 0.000 0.850 18 R HN 0.213 nan 8.270 nan 0.000 0.433 19 V N 1.446 121.353 119.914 -0.012 0.000 2.287 19 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 19 V C 2.557 178.649 176.094 -0.004 0.000 1.053 19 V CA 1.821 64.114 62.300 -0.011 0.000 1.027 19 V CB -0.379 31.434 31.823 -0.016 0.000 0.646 19 V HN 0.360 nan 8.190 nan 0.000 0.447 20 M N -0.107 119.493 119.600 0.001 0.000 2.108 20 M HA -0.157 4.323 4.480 -0.000 0.000 0.261 20 M C 2.413 178.716 176.300 0.006 0.000 1.066 20 M CA 2.334 57.639 55.300 0.009 0.000 1.107 20 M CB -1.738 30.871 32.600 0.014 0.000 1.356 20 M HN 0.408 nan 8.290 nan 0.000 0.406 21 A N 0.413 123.235 122.820 0.002 0.000 1.877 21 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 21 A C 2.494 180.077 177.584 -0.002 0.000 1.186 21 A CA 2.330 54.368 52.037 0.001 0.000 0.620 21 A CB -1.013 17.987 19.000 -0.001 0.000 0.822 21 A HN 0.492 nan 8.150 nan 0.000 0.443 22 A N -0.704 122.114 122.820 -0.004 0.000 1.933 22 A HA -0.127 4.192 4.320 -0.000 0.000 0.218 22 A C 2.267 179.847 177.584 -0.007 0.000 1.175 22 A CA 1.829 53.862 52.037 -0.006 0.000 0.628 22 A CB -0.528 18.467 19.000 -0.008 0.000 0.814 22 A HN 0.542 nan 8.150 nan 0.000 0.444 23 M N -1.401 118.196 119.600 -0.005 0.000 2.175 23 M HA -0.080 4.400 4.480 -0.000 0.000 0.264 23 M C 2.158 178.456 176.300 -0.005 0.000 1.063 23 M CA 1.235 56.531 55.300 -0.006 0.000 1.119 23 M CB -0.371 32.229 32.600 -0.000 0.000 1.377 23 M HN 0.461 nan 8.290 nan 0.000 0.415 24 L N 0.557 121.780 121.223 0.000 0.000 2.191 24 L HA -0.047 4.293 4.340 -0.000 0.000 0.212 24 L C 2.132 179.001 176.870 -0.002 0.000 1.103 24 L CA 1.673 56.514 54.840 0.002 0.000 0.769 24 L CB -0.479 41.583 42.059 0.006 0.000 0.908 24 L HN 0.176 nan 8.230 nan 0.000 0.438 25 A N -1.963 120.854 122.820 -0.004 0.000 2.308 25 A HA 0.077 4.396 4.320 -0.000 0.000 0.217 25 A C 0.659 178.237 177.584 -0.009 0.000 1.216 25 A CA 0.064 52.098 52.037 -0.006 0.000 0.864 25 A CB -0.425 18.572 19.000 -0.005 0.000 0.902 25 A HN 0.380 nan 8.150 nan 0.000 0.499 26 D N 0.616 121.009 120.400 -0.012 0.000 2.479 26 D HA 0.097 4.737 4.640 -0.000 0.000 0.218 26 D C 0.927 177.216 176.300 -0.019 0.000 1.131 26 D CA -0.172 53.818 54.000 -0.017 0.000 0.916 26 D CB 0.520 41.308 40.800 -0.020 0.000 1.022 26 D HN 0.486 nan 8.370 nan 0.000 0.515 27 E N 3.365 123.554 120.200 -0.017 0.000 2.160 27 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 27 E C 1.649 178.235 176.600 -0.023 0.000 0.991 27 E CA 0.796 57.185 56.400 -0.017 0.000 0.810 27 E CB 0.297 29.988 29.700 -0.015 0.000 0.742 27 E HN 0.394 nan 8.360 nan 0.000 0.466 28 R N 0.374 120.858 120.500 -0.027 0.000 2.127 28 R HA -0.011 4.329 4.340 -0.000 0.000 0.217 28 R C 2.587 178.860 176.300 -0.044 0.000 1.074 28 R CA 0.473 56.553 56.100 -0.034 0.000 0.991 28 R CB -0.195 30.085 30.300 -0.033 0.000 0.895 28 R HN 0.295 nan 8.270 nan 0.000 0.450 29 L N 1.161 122.357 121.223 -0.046 0.000 1.989 29 L HA -0.189 4.151 4.340 -0.000 0.000 0.211 29 L C 2.105 178.941 176.870 -0.057 0.000 1.071 29 L CA 1.470 56.274 54.840 -0.060 0.000 0.749 29 L CB -0.299 41.728 42.059 -0.052 0.000 0.890 29 L HN 0.261 nan 8.230 nan 0.000 0.431 30 L N -0.077 121.123 121.223 -0.038 0.000 2.012 30 L HA -0.228 4.111 4.340 -0.000 0.000 0.210 30 L C 2.884 179.735 176.870 -0.031 0.000 1.073 30 L CA 1.323 56.145 54.840 -0.029 0.000 0.748 30 L CB -1.124 40.925 42.059 -0.017 0.000 0.891 30 L HN 0.385 nan 8.230 nan 0.000 0.431 31 A N -0.330 122.471 122.820 -0.031 0.000 1.972 31 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 31 A C 2.350 179.910 177.584 -0.040 0.000 1.169 31 A CA 2.279 54.298 52.037 -0.030 0.000 0.635 31 A CB -0.782 18.201 19.000 -0.028 0.000 0.810 31 A HN 0.435 nan 8.150 nan 0.000 0.446 32 T N -0.611 113.909 114.554 -0.056 0.000 2.812 32 T HA -0.062 4.288 4.350 -0.000 0.000 0.264 32 T C 1.881 176.532 174.700 -0.081 0.000 1.042 32 T CA 1.243 63.298 62.100 -0.075 0.000 1.140 32 T CB -0.376 68.431 68.868 -0.102 0.000 0.870 32 T HN 0.151 nan 8.240 nan 0.000 0.445 33 V N 2.576 122.441 119.914 -0.082 0.000 2.282 33 V HA -0.284 3.836 4.120 -0.000 0.000 0.249 33 V C 2.677 178.754 176.094 -0.028 0.000 1.057 33 V CA 2.371 64.631 62.300 -0.067 0.000 1.032 33 V CB -0.656 31.140 31.823 -0.045 0.000 0.645 33 V HN 0.497 nan 8.190 nan 0.000 0.447 34 R N 0.754 121.242 120.500 -0.021 0.000 2.092 34 R HA -0.129 4.211 4.340 -0.000 0.000 0.231 34 R C 2.123 178.420 176.300 -0.006 0.000 1.119 34 R CA 1.711 57.807 56.100 -0.006 0.000 0.970 34 R CB -0.487 29.809 30.300 -0.005 0.000 0.864 34 R HN 0.405 nan 8.270 nan 0.000 0.440 35 K N 0.410 120.798 120.400 -0.019 0.000 2.097 35 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 35 K C 1.997 178.591 176.600 -0.011 0.000 1.049 35 K CA 1.517 57.793 56.287 -0.018 0.000 0.933 35 K CB -0.097 32.385 32.500 -0.030 0.000 0.717 35 K HN 0.016 nan 8.250 nan 0.000 0.442 36 V N 1.507 121.412 119.914 -0.015 0.000 2.255 36 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 36 V C 2.389 178.508 176.094 0.042 0.000 1.051 36 V CA 2.126 64.431 62.300 0.008 0.000 1.018 36 V CB -0.785 31.041 31.823 0.005 0.000 0.641 36 V HN 0.382 nan 8.190 nan 0.000 0.445 37 A N 0.024 122.870 122.820 0.044 0.000 1.892 37 A HA -0.307 4.013 4.320 -0.000 0.000 0.218 37 A C 1.984 179.594 177.584 0.042 0.000 1.188 37 A CA 2.302 54.372 52.037 0.054 0.000 0.631 37 A CB -0.785 18.237 19.000 0.037 0.000 0.822 37 A HN 0.562 nan 8.150 nan 0.000 0.447 38 D N -0.089 120.326 120.400 0.024 0.000 2.144 38 D HA -0.053 4.587 4.640 -0.000 0.000 0.199 38 D C 2.221 178.532 176.300 0.018 0.000 0.984 38 D CA 1.470 55.480 54.000 0.016 0.000 0.834 38 D CB -0.470 40.334 40.800 0.007 0.000 0.955 38 D HN 0.450 nan 8.370 nan 0.000 0.465 39 A N 0.403 123.234 122.820 0.019 0.000 1.877 39 A HA -0.204 4.115 4.320 -0.000 0.000 0.216 39 A C 2.556 180.159 177.584 0.031 0.000 1.186 39 A CA 1.509 53.557 52.037 0.017 0.000 0.620 39 A CB -0.981 18.026 19.000 0.012 0.000 0.822 39 A HN 0.369 nan 8.150 nan 0.000 0.443 40 C N -0.642 118.692 119.300 0.055 0.000 2.429 40 C HA -0.065 4.395 4.460 -0.000 0.000 0.277 40 C C 2.558 177.594 174.990 0.077 0.000 1.262 40 C CA 0.850 59.921 59.018 0.088 0.000 1.733 40 C CB -1.429 26.417 27.740 0.176 0.000 2.010 40 C HN 0.620 nan 8.230 nan 0.000 0.483 41 I N 1.709 122.309 120.570 0.051 0.000 2.127 41 I HA -0.256 3.913 4.170 -0.000 0.000 0.241 41 I C 2.799 178.917 176.117 0.002 0.000 1.075 41 I CA 1.853 63.160 61.300 0.012 0.000 1.334 41 I CB -0.618 37.380 38.000 -0.003 0.000 1.040 41 I HN 0.297 nan 8.210 nan 0.000 0.405 42 A N -0.371 122.452 122.820 0.006 0.000 1.902 42 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 42 A C 2.481 180.068 177.584 0.005 0.000 1.181 42 A CA 2.170 54.208 52.037 0.001 0.000 0.623 42 A CB -0.808 18.193 19.000 0.002 0.000 0.818 42 A HN 0.421 nan 8.150 nan 0.000 0.443 43 S N -0.239 115.469 115.700 0.013 0.000 2.348 43 S HA -0.142 4.327 4.470 -0.000 0.000 0.221 43 S C 1.923 176.533 174.600 0.016 0.000 1.033 43 S CA 1.567 59.776 58.200 0.014 0.000 1.010 43 S CB -0.515 62.695 63.200 0.017 0.000 0.891 43 S HN 0.482 nan 8.310 nan 0.000 0.442 44 I N 1.710 122.296 120.570 0.025 0.000 2.286 44 I HA -0.150 4.020 4.170 -0.000 0.000 0.248 44 I C 2.745 178.863 176.117 0.003 0.000 1.115 44 I CA 1.091 62.407 61.300 0.026 0.000 1.392 44 I CB -0.495 37.531 38.000 0.043 0.000 1.065 44 I HN 0.399 nan 8.210 nan 0.000 0.418 45 A N -0.123 122.691 122.820 -0.011 0.000 2.070 45 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 45 A C 2.248 179.828 177.584 -0.007 0.000 1.159 45 A CA 1.449 53.474 52.037 -0.020 0.000 0.656 45 A CB -0.399 18.585 19.000 -0.026 0.000 0.800 45 A HN 0.528 nan 8.150 nan 0.000 0.453 46 Q N -0.929 118.871 119.800 -0.000 0.000 2.247 46 Q HA 0.262 4.602 4.340 -0.000 0.000 0.204 46 Q C 0.806 176.810 176.000 0.007 0.000 0.872 46 Q CA 1.034 56.839 55.803 0.002 0.000 0.951 46 Q CB 0.074 28.813 28.738 0.002 0.000 1.099 46 Q HN 0.986 nan 8.270 nan 0.000 0.501 47 G N -0.004 108.802 108.800 0.010 0.000 2.163 47 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.213 47 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.213 47 G C 0.343 175.253 174.900 0.016 0.000 0.991 47 G CA -0.107 45.002 45.100 0.015 0.000 0.653 47 G HN 0.664 nan 8.290 nan 0.000 0.518 48 G N -0.230 108.579 108.800 0.015 0.000 2.525 48 G HA2 0.757 4.717 3.960 -0.000 0.000 0.287 48 G HA3 0.757 4.717 3.960 -0.000 0.000 0.287 48 G C 0.023 174.934 174.900 0.018 0.000 1.350 48 G CA 0.118 45.226 45.100 0.013 0.000 1.039 48 G HN 1.051 nan 8.290 nan 0.000 0.513 49 K N -2.517 117.887 120.400 0.006 0.000 2.495 49 K HA 0.694 5.014 4.320 -0.000 0.000 0.268 49 K C -1.751 174.826 176.600 -0.038 0.000 1.008 49 K CA -0.920 55.365 56.287 -0.002 0.000 0.882 49 K CB 2.090 34.587 32.500 -0.005 0.000 1.443 49 K HN 0.248 nan 8.250 nan 0.000 0.447 50 V N 2.193 122.050 119.914 -0.094 0.000 2.417 50 V HA 0.391 4.511 4.120 -0.000 0.000 0.291 50 V C -0.507 175.484 176.094 -0.173 0.000 1.024 50 V CA -0.839 61.361 62.300 -0.165 0.000 0.861 50 V CB 1.064 32.682 31.823 -0.342 0.000 0.985 50 V HN 0.551 nan 8.190 nan 0.000 0.436 51 L N 5.678 126.821 121.223 -0.135 0.000 2.325 51 L HA 0.698 5.038 4.340 -0.000 0.000 0.278 51 L C -0.977 175.800 176.870 -0.155 0.000 1.023 51 L CA -0.663 54.101 54.840 -0.126 0.000 0.811 51 L CB 1.739 43.746 42.059 -0.087 0.000 1.249 51 L HN 0.397 nan 8.230 nan 0.000 0.431 52 L N 2.224 123.353 121.223 -0.158 0.000 2.381 52 L HA 0.901 5.240 4.340 -0.000 0.000 0.268 52 L C -0.362 176.369 176.870 -0.231 0.000 0.997 52 L CA -0.245 54.498 54.840 -0.160 0.000 0.818 52 L CB 2.051 44.043 42.059 -0.111 0.000 1.310 52 L HN 0.704 nan 8.230 nan 0.000 0.416 53 A N 1.013 123.652 122.820 -0.302 0.000 2.486 53 A HA 0.988 5.308 4.320 -0.000 0.000 0.300 53 A C -0.547 176.754 177.584 -0.473 0.000 1.048 53 A CA -0.010 51.620 52.037 -0.677 0.000 0.696 53 A CB 1.849 20.194 19.000 -1.090 0.000 1.278 53 A HN 0.858 nan 8.150 nan 0.000 0.405 54 G N 0.934 109.408 108.800 -0.543 0.000 2.601 54 G HA2 0.521 4.481 3.960 -0.000 0.000 0.291 54 G HA3 0.521 4.481 3.960 -0.000 0.000 0.291 54 G C -1.823 173.079 174.900 0.003 0.000 1.456 54 G CA -0.808 44.178 45.100 -0.191 0.000 0.804 54 G HN 0.678 nan 8.290 nan 0.000 0.499 55 N N -0.114 118.642 118.700 0.093 0.000 2.417 55 N HA 0.595 5.335 4.740 -0.000 0.000 0.300 55 N C 1.006 176.554 175.510 0.065 0.000 1.102 55 N CA 0.461 53.594 53.050 0.139 0.000 0.886 55 N CB 2.097 40.679 38.487 0.158 0.000 1.203 55 N HN 1.358 nan 8.380 nan 0.000 0.496 56 G N 1.497 110.331 108.800 0.056 0.000 2.629 56 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.313 56 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.313 56 G C 1.079 175.983 174.900 0.007 0.000 1.217 56 G CA 0.698 45.816 45.100 0.029 0.000 0.994 56 G HN 0.705 nan 8.290 nan 0.000 0.549 57 G N -0.527 108.275 108.800 0.003 0.000 2.469 57 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.219 57 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.219 57 G C 2.086 176.949 174.900 -0.062 0.000 1.150 57 G CA 2.298 47.389 45.100 -0.015 0.000 0.763 57 G HN 1.414 nan 8.290 nan 0.000 0.561 58 S N 0.949 116.608 115.700 -0.070 0.000 2.515 58 S HA 0.212 4.682 4.470 -0.000 0.000 0.231 58 S C 2.533 176.971 174.600 -0.270 0.000 0.987 58 S CA 0.794 58.867 58.200 -0.210 0.000 0.936 58 S CB -0.009 63.132 63.200 -0.098 0.000 0.766 58 S HN 0.607 nan 8.310 nan 0.000 0.528 59 A N 1.868 124.618 122.820 -0.117 0.000 1.897 59 A HA 0.267 4.587 4.320 -0.000 0.000 0.215 59 A C 2.375 179.902 177.584 -0.096 0.000 1.181 59 A CA 1.315 53.303 52.037 -0.082 0.000 0.620 59 A CB -1.047 17.965 19.000 0.019 0.000 0.821 59 A HN 0.504 nan 8.150 nan 0.000 0.443 60 A N 0.302 123.078 122.820 -0.072 0.000 1.883 60 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 60 A C 1.807 179.356 177.584 -0.057 0.000 1.186 60 A CA 1.923 53.936 52.037 -0.039 0.000 0.624 60 A CB -0.654 18.343 19.000 -0.006 0.000 0.822 60 A HN 0.467 nan 8.150 nan 0.000 0.444 61 D N 0.091 120.384 120.400 -0.177 0.000 2.104 61 D HA -0.124 4.516 4.640 -0.000 0.000 0.194 61 D C 2.303 178.408 176.300 -0.325 0.000 0.994 61 D CA 1.623 55.447 54.000 -0.294 0.000 0.830 61 D CB -0.571 39.896 40.800 -0.555 0.000 0.959 61 D HN 0.415 nan 8.370 nan 0.000 0.452 62 A N 1.355 123.901 122.820 -0.456 0.000 1.903 62 A HA -0.311 4.009 4.320 -0.000 0.000 0.219 62 A C 2.165 179.686 177.584 -0.105 0.000 1.191 62 A CA 2.794 54.664 52.037 -0.278 0.000 0.638 62 A CB -0.916 17.944 19.000 -0.235 0.000 0.823 62 A HN 0.506 nan 8.150 nan 0.000 0.451 63 Q N -1.915 117.849 119.800 -0.060 0.000 2.187 63 Q HA -0.138 4.202 4.340 -0.000 0.000 0.199 63 Q C 1.897 177.928 176.000 0.052 0.000 0.957 63 Q CA 1.366 57.165 55.803 -0.007 0.000 0.857 63 Q CB -0.673 28.061 28.738 -0.008 0.000 0.929 63 Q HN 0.840 nan 8.270 nan 0.000 0.453 64 H N 0.855 119.906 119.070 -0.033 0.000 2.265 64 H HA -0.180 4.376 4.556 -0.000 0.000 0.293 64 H C 1.772 177.146 175.328 0.076 0.000 1.089 64 H CA 2.366 58.428 56.048 0.023 0.000 1.244 64 H CB 0.153 29.913 29.762 -0.003 0.000 1.355 64 H HN 0.241 nan 8.280 nan 0.000 0.485 65 I N 0.654 121.375 120.570 0.251 0.000 2.252 65 I HA -0.182 3.987 4.170 -0.000 0.000 0.245 65 I C 2.830 179.083 176.117 0.227 0.000 1.102 65 I CA 1.237 62.679 61.300 0.237 0.000 1.385 65 I CB -1.800 36.263 38.000 0.106 0.000 1.064 65 I HN 0.445 nan 8.210 nan 0.000 0.414 66 A N 1.202 124.072 122.820 0.083 0.000 1.908 66 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 66 A C 2.532 180.200 177.584 0.140 0.000 1.181 66 A CA 2.024 54.092 52.037 0.052 0.000 0.627 66 A CB -1.407 17.587 19.000 -0.011 0.000 0.818 66 A HN 0.430 nan 8.150 nan 0.000 0.445 67 G N -0.660 108.211 108.800 0.118 0.000 2.442 67 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.219 67 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.219 67 G C 1.419 176.408 174.900 0.149 0.000 1.141 67 G CA 1.082 46.242 45.100 0.100 0.000 0.763 67 G HN 0.677 nan 8.290 nan 0.000 0.554 68 E N -0.761 119.578 120.200 0.232 0.000 2.299 68 E HA 0.104 4.454 4.350 -0.000 0.000 0.193 68 E C 1.950 178.667 176.600 0.195 0.000 0.998 68 E CA -0.090 56.457 56.400 0.245 0.000 0.851 68 E CB -0.079 29.842 29.700 0.367 0.000 0.795 68 E HN 0.530 nan 8.360 nan 0.000 0.492 69 F N -0.042 119.948 119.950 0.066 0.000 2.128 69 F HA -0.175 4.352 4.527 -0.000 0.000 0.295 69 F C 2.160 177.990 175.800 0.050 0.000 1.100 69 F CA 0.740 58.770 58.000 0.049 0.000 1.260 69 F CB 0.096 39.116 39.000 0.034 0.000 1.009 69 F HN -0.114 nan 8.300 nan 0.000 0.476 70 V N -1.935 118.119 119.914 0.233 0.000 2.446 70 V HA -0.171 3.949 4.120 -0.000 0.000 0.244 70 V C 2.026 178.163 176.094 0.071 0.000 1.039 70 V CA 1.653 64.034 62.300 0.135 0.000 1.045 70 V CB -0.219 31.666 31.823 0.103 0.000 0.681 70 V HN 0.245 nan 8.190 nan 0.000 0.459 71 S N -0.210 115.526 115.700 0.060 0.000 2.349 71 S HA 0.220 4.690 4.470 -0.000 0.000 0.167 71 S C 0.741 175.337 174.600 -0.007 0.000 1.027 71 S CA 0.320 58.532 58.200 0.020 0.000 1.284 71 S CB 0.165 63.377 63.200 0.019 0.000 0.774 71 S HN 0.702 nan 8.310 nan 0.000 0.448 72 R N -1.539 118.962 120.500 0.001 0.000 2.692 72 R HA 0.435 4.775 4.340 -0.000 0.000 0.269 72 R C -0.324 176.002 176.300 0.043 0.000 1.030 72 R CA -0.669 55.411 56.100 -0.033 0.000 0.882 72 R CB 0.376 30.624 30.300 -0.087 0.000 1.250 72 R HN 0.447 nan 8.270 nan 0.000 0.465 73 F N 0.844 120.698 119.950 -0.159 0.000 2.485 73 F HA 0.469 4.996 4.527 -0.000 0.000 0.274 73 F C 1.469 177.211 175.800 -0.096 0.000 0.963 73 F CA 0.851 58.783 58.000 -0.114 0.000 1.169 73 F CB 0.545 39.473 39.000 -0.120 0.000 1.145 73 F HN 0.675 nan 8.300 nan 0.000 0.682 74 A N -0.777 121.952 122.820 -0.151 0.000 2.192 74 A HA 0.342 4.662 4.320 -0.000 0.000 0.208 74 A C -0.410 177.243 177.584 0.115 0.000 1.220 74 A CA 0.285 52.262 52.037 -0.100 0.000 0.900 74 A CB -0.340 18.750 19.000 0.151 0.000 0.937 74 A HN 0.473 nan 8.150 nan 0.000 0.487 75 F N -2.718 117.238 119.950 0.010 0.000 2.713 75 F HA 0.668 5.195 4.527 -0.000 0.000 0.311 75 F C -1.770 174.019 175.800 -0.019 0.000 1.141 75 F CA -1.759 56.238 58.000 -0.004 0.000 0.939 75 F CB 0.145 39.156 39.000 0.018 0.000 1.325 75 F HN -0.230 nan 8.300 nan 0.000 0.453 76 D N 1.561 122.062 120.400 0.168 0.000 2.390 76 D HA 0.526 5.166 4.640 -0.000 0.000 0.249 76 D C -0.285 176.022 176.300 0.012 0.000 1.144 76 D CA 0.515 54.533 54.000 0.029 0.000 0.880 76 D CB 0.712 41.532 40.800 0.032 0.000 1.182 76 D HN 0.739 nan 8.370 nan 0.000 0.451 77 R N 1.093 121.476 120.500 -0.196 0.000 2.764 77 R HA 0.613 4.953 4.340 -0.000 0.000 0.276 77 R C -2.983 173.023 176.300 -0.491 0.000 1.021 77 R CA -1.355 54.490 56.100 -0.426 0.000 0.870 77 R CB -1.187 28.699 30.300 -0.690 0.000 1.293 77 R HN 0.077 nan 8.270 nan 0.000 0.469 78 P HA 0.272 nan 4.420 nan 0.000 0.270 78 P C -0.161 177.018 177.300 -0.201 0.000 1.223 78 P CA -0.134 62.744 63.100 -0.371 0.000 0.785 78 P CB 0.370 31.908 31.700 -0.270 0.000 0.923 79 G N 0.865 109.642 108.800 -0.037 0.000 2.491 79 G HA2 0.380 4.340 3.960 -0.000 0.000 0.242 79 G HA3 0.380 4.340 3.960 -0.000 0.000 0.242 79 G C -0.612 174.380 174.900 0.154 0.000 1.266 79 G CA -0.445 44.684 45.100 0.049 0.000 0.844 79 G HN 0.362 nan 8.290 nan 0.000 0.571 80 L N 2.416 123.757 121.223 0.196 0.000 2.344 80 L HA 0.365 4.704 4.340 -0.000 0.000 0.272 80 L C -1.973 175.040 176.870 0.239 0.000 1.035 80 L CA -2.072 52.920 54.840 0.252 0.000 0.807 80 L CB 2.496 44.718 42.059 0.272 0.000 1.237 80 L HN 0.316 nan 8.230 nan 0.000 0.442 81 P HA 0.254 nan 4.420 nan 0.000 0.266 81 P C -1.226 176.116 177.300 0.070 0.000 1.586 81 P CA -0.054 63.115 63.100 0.116 0.000 1.088 81 P CB 0.660 32.409 31.700 0.082 0.000 1.584 82 A N 2.757 125.600 122.820 0.038 0.000 2.414 82 A HA 0.701 5.021 4.320 -0.000 0.000 0.306 82 A C -1.043 176.501 177.584 -0.066 0.000 1.054 82 A CA -0.682 51.290 52.037 -0.108 0.000 0.724 82 A CB 1.596 20.411 19.000 -0.308 0.000 1.267 82 A HN 0.204 nan 8.150 nan 0.000 0.418 83 V N 1.546 121.405 119.914 -0.091 0.000 2.525 83 V HA 0.643 4.763 4.120 -0.000 0.000 0.299 83 V C 0.460 176.512 176.094 -0.070 0.000 1.034 83 V CA -0.474 61.793 62.300 -0.055 0.000 0.863 83 V CB 1.354 33.157 31.823 -0.033 0.000 0.999 83 V HN 1.303 nan 8.190 nan 0.000 0.423 84 A N 5.086 127.875 122.820 -0.052 0.000 2.366 84 A HA 0.663 4.983 4.320 -0.000 0.000 0.272 84 A C 0.453 178.026 177.584 -0.018 0.000 1.135 84 A CA -0.274 51.730 52.037 -0.054 0.000 0.804 84 A CB 0.221 19.195 19.000 -0.043 0.000 1.064 84 A HN 0.926 nan 8.150 nan 0.000 0.499 85 L N 2.652 123.865 121.223 -0.017 0.000 2.688 85 L HA 0.105 4.444 4.340 -0.000 0.000 0.234 85 L C 1.358 178.353 176.870 0.208 0.000 1.192 85 L CA 0.668 55.559 54.840 0.085 0.000 0.984 85 L CB -0.486 41.648 42.059 0.125 0.000 1.232 85 L HN 0.922 nan 8.230 nan 0.000 0.465 86 T N -6.324 108.306 114.554 0.126 0.000 3.132 86 T HA 0.049 4.399 4.350 -0.000 0.000 0.274 86 T C 1.329 176.087 174.700 0.098 0.000 1.011 86 T CA 0.396 62.603 62.100 0.178 0.000 0.899 86 T CB 0.140 69.066 68.868 0.096 0.000 1.089 86 T HN 0.284 nan 8.240 nan 0.000 0.543 87 T N -2.303 112.291 114.554 0.067 0.000 3.038 87 T HA 0.163 4.512 4.350 -0.000 0.000 0.244 87 T C 0.580 175.301 174.700 0.036 0.000 1.016 87 T CA 0.102 62.226 62.100 0.040 0.000 1.098 87 T CB -0.187 68.695 68.868 0.024 0.000 0.954 87 T HN 0.227 nan 8.240 nan 0.000 0.469 88 D N 3.220 123.643 120.400 0.037 0.000 2.374 88 D HA 0.152 4.792 4.640 -0.000 0.000 0.240 88 D C 1.431 177.746 176.300 0.025 0.000 1.229 88 D CA 0.186 54.202 54.000 0.026 0.000 0.895 88 D CB 1.453 42.266 40.800 0.021 0.000 1.046 88 D HN 0.436 nan 8.370 nan 0.000 0.498 89 T N 0.028 114.596 114.554 0.023 0.000 3.035 89 T HA -0.076 4.274 4.350 -0.000 0.000 0.268 89 T C 1.798 176.508 174.700 0.016 0.000 1.109 89 T CA 0.550 62.664 62.100 0.023 0.000 1.119 89 T CB 0.120 69.002 68.868 0.023 0.000 0.900 89 T HN 0.133 nan 8.240 nan 0.000 0.503 90 S N 1.190 116.897 115.700 0.011 0.000 2.371 90 S HA 0.159 4.628 4.470 -0.000 0.000 0.224 90 S C 1.922 176.521 174.600 -0.001 0.000 1.029 90 S CA 0.805 59.009 58.200 0.005 0.000 0.978 90 S CB -0.363 62.840 63.200 0.005 0.000 0.833 90 S HN 0.491 nan 8.310 nan 0.000 0.466 91 I N 1.622 122.193 120.570 0.001 0.000 2.142 91 I HA -0.202 3.967 4.170 -0.000 0.000 0.240 91 I C 2.074 178.175 176.117 -0.026 0.000 1.078 91 I CA 1.200 62.495 61.300 -0.007 0.000 1.343 91 I CB -0.574 37.426 38.000 0.000 0.000 1.046 91 I HN 0.248 nan 8.210 nan 0.000 0.405 92 L N 0.427 121.639 121.223 -0.018 0.000 1.989 92 L HA -0.221 4.119 4.340 -0.000 0.000 0.211 92 L C 2.815 179.663 176.870 -0.038 0.000 1.071 92 L CA 2.194 57.012 54.840 -0.036 0.000 0.749 92 L CB -1.361 40.699 42.059 0.001 0.000 0.890 92 L HN 0.421 nan 8.230 nan 0.000 0.431 93 T N -2.793 111.760 114.554 -0.002 0.000 2.995 93 T HA 0.036 4.386 4.350 -0.000 0.000 0.269 93 T C 1.879 176.537 174.700 -0.070 0.000 1.091 93 T CA 0.726 62.828 62.100 0.003 0.000 1.128 93 T CB -0.155 68.737 68.868 0.041 0.000 0.891 93 T HN 0.306 nan 8.240 nan 0.000 0.492 94 A N 1.830 124.615 122.820 -0.058 0.000 1.872 94 A HA 0.223 4.543 4.320 -0.000 0.000 0.214 94 A C 2.336 179.871 177.584 -0.082 0.000 1.187 94 A CA 1.035 53.038 52.037 -0.058 0.000 0.614 94 A CB -0.749 18.239 19.000 -0.019 0.000 0.826 94 A HN 0.546 nan 8.150 nan 0.000 0.442 95 I N -0.007 120.516 120.570 -0.078 0.000 2.361 95 I HA -0.203 3.967 4.170 -0.000 0.000 0.251 95 I C 2.629 178.594 176.117 -0.254 0.000 1.133 95 I CA 0.893 62.159 61.300 -0.057 0.000 1.413 95 I CB -0.671 37.276 38.000 -0.088 0.000 1.073 95 I HN 0.409 nan 8.210 nan 0.000 0.424 96 G N 1.250 109.740 108.800 -0.517 0.000 2.511 96 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.216 96 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.216 96 G C 1.385 175.847 174.900 -0.731 0.000 1.218 96 G CA 1.182 45.520 45.100 -1.270 0.000 0.788 96 G HN 0.305 nan 8.290 nan 0.000 0.560 97 N N 1.126 119.598 118.700 -0.379 0.000 2.106 97 N HA -0.036 4.704 4.740 -0.000 0.000 0.188 97 N C 1.809 177.188 175.510 -0.219 0.000 1.029 97 N CA 1.419 54.345 53.050 -0.207 0.000 0.848 97 N CB -0.277 38.137 38.487 -0.121 0.000 1.007 97 N HN 0.228 nan 8.380 nan 0.000 0.423 98 D N -1.193 119.061 120.400 -0.244 0.000 2.149 98 D HA -0.062 4.577 4.640 -0.000 0.000 0.201 98 D C 0.767 176.673 176.300 -0.657 0.000 0.972 98 D CA 1.191 54.930 54.000 -0.435 0.000 0.835 98 D CB -0.033 40.512 40.800 -0.426 0.000 0.966 98 D HN 0.431 nan 8.370 nan 0.000 0.476 99 Y N -0.959 119.258 120.300 -0.138 0.000 2.610 99 Y HA 0.422 4.971 4.550 -0.000 0.000 0.254 99 Y C 0.899 176.729 175.900 -0.117 0.000 1.110 99 Y CA -0.015 58.020 58.100 -0.109 0.000 1.238 99 Y CB 1.362 39.764 38.460 -0.096 0.000 1.322 99 Y HN -0.035 nan 8.280 nan 0.000 0.547 100 G N -0.376 108.381 108.800 -0.073 0.000 2.712 100 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.686 100 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.686 100 G C -0.357 174.467 174.900 -0.127 0.000 1.181 100 G CA -0.773 44.281 45.100 -0.076 0.000 0.762 100 G HN 0.166 nan 8.290 nan 0.000 0.641 101 Y N 0.009 120.295 120.300 -0.024 0.000 2.497 101 Y HA 0.005 4.555 4.550 -0.000 0.000 0.292 101 Y C 2.613 178.464 175.900 -0.082 0.000 1.137 101 Y CA 1.681 59.744 58.100 -0.063 0.000 1.285 101 Y CB 0.217 38.643 38.460 -0.056 0.000 0.991 101 Y HN 0.784 nan 8.280 nan 0.000 0.556 102 E N 0.393 120.638 120.200 0.076 0.000 2.338 102 E HA -0.153 4.197 4.350 -0.000 0.000 0.197 102 E C 1.432 178.024 176.600 -0.013 0.000 1.007 102 E CA 0.660 57.081 56.400 0.035 0.000 0.849 102 E CB 0.186 29.914 29.700 0.047 0.000 0.774 102 E HN 0.220 nan 8.360 nan 0.000 0.506 103 K N 0.132 120.503 120.400 -0.047 0.000 2.393 103 K HA -0.006 4.314 4.320 -0.000 0.000 0.193 103 K C 1.737 178.250 176.600 -0.145 0.000 1.026 103 K CA -0.119 56.124 56.287 -0.074 0.000 1.064 103 K CB 0.017 32.482 32.500 -0.059 0.000 0.833 103 K HN 0.132 nan 8.250 nan 0.000 0.521 104 L N 0.679 121.754 121.223 -0.246 0.000 2.095 104 L HA -0.258 4.082 4.340 -0.000 0.000 0.229 104 L C 1.682 178.266 176.870 -0.476 0.000 1.097 104 L CA 2.118 56.674 54.840 -0.472 0.000 0.813 104 L CB -0.624 40.964 42.059 -0.785 0.000 0.907 104 L HN 0.142 nan 8.230 nan 0.000 0.445 105 F N -2.373 117.553 119.950 -0.040 0.000 2.553 105 F HA 0.019 4.546 4.527 -0.000 0.000 0.282 105 F C 2.465 178.218 175.800 -0.079 0.000 1.089 105 F CA 0.427 58.388 58.000 -0.065 0.000 1.411 105 F CB -0.592 38.355 39.000 -0.088 0.000 1.125 105 F HN 0.093 nan 8.300 nan 0.000 0.610 106 S N 0.948 116.694 115.700 0.077 0.000 2.400 106 S HA -0.257 4.213 4.470 -0.000 0.000 0.232 106 S C 1.991 176.574 174.600 -0.028 0.000 1.025 106 S CA 1.281 59.489 58.200 0.014 0.000 0.993 106 S CB -0.605 62.594 63.200 -0.002 0.000 0.808 106 S HN 0.381 nan 8.310 nan 0.000 0.478 107 R N 1.158 121.620 120.500 -0.065 0.000 2.073 107 R HA -0.010 4.330 4.340 -0.000 0.000 0.229 107 R C 2.684 178.943 176.300 -0.069 0.000 1.120 107 R CA 1.418 57.449 56.100 -0.115 0.000 0.967 107 R CB -0.324 29.858 30.300 -0.195 0.000 0.862 107 R HN 0.578 nan 8.270 nan 0.000 0.436 108 Q N -0.216 119.568 119.800 -0.025 0.000 2.096 108 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 108 Q C 2.165 178.165 176.000 -0.000 0.000 0.982 108 Q CA 1.859 57.664 55.803 0.003 0.000 0.850 108 Q CB -0.085 28.687 28.738 0.057 0.000 0.901 108 Q HN 0.211 nan 8.270 nan 0.000 0.422 109 V N 1.399 121.317 119.914 0.006 0.000 2.287 109 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 109 V C 2.466 178.550 176.094 -0.017 0.000 1.053 109 V CA 2.030 64.326 62.300 -0.007 0.000 1.027 109 V CB -0.737 31.081 31.823 -0.008 0.000 0.646 109 V HN 0.446 nan 8.190 nan 0.000 0.447 110 Q N 0.247 120.031 119.800 -0.027 0.000 2.084 110 Q HA -0.222 4.118 4.340 -0.000 0.000 0.202 110 Q C 2.218 178.196 176.000 -0.036 0.000 0.978 110 Q CA 2.378 58.159 55.803 -0.036 0.000 0.844 110 Q CB -0.266 28.437 28.738 -0.058 0.000 0.898 110 Q HN 0.601 nan 8.270 nan 0.000 0.426 111 A N 0.746 123.542 122.820 -0.040 0.000 1.855 111 A HA -0.095 4.225 4.320 -0.000 0.000 0.215 111 A C 2.178 179.750 177.584 -0.020 0.000 1.191 111 A CA 1.495 53.512 52.037 -0.033 0.000 0.613 111 A CB -0.568 18.410 19.000 -0.037 0.000 0.829 111 A HN 0.407 nan 8.150 nan 0.000 0.442 112 L N -0.809 120.405 121.223 -0.016 0.000 2.463 112 L HA 0.215 4.554 4.340 -0.000 0.000 0.219 112 L C 1.597 178.460 176.870 -0.011 0.000 1.088 112 L CA 0.020 54.854 54.840 -0.011 0.000 0.849 112 L CB -0.538 41.516 42.059 -0.009 0.000 1.012 112 L HN 0.382 nan 8.230 nan 0.000 0.468 113 G N 0.720 109.513 108.800 -0.012 0.000 2.441 113 G HA2 0.202 4.162 3.960 -0.000 0.000 0.243 113 G HA3 0.202 4.162 3.960 -0.000 0.000 0.243 113 G C -0.440 174.456 174.900 -0.007 0.000 1.281 113 G CA -0.208 44.886 45.100 -0.010 0.000 0.854 113 G HN 0.114 nan 8.290 nan 0.000 0.560 114 N N 0.072 118.769 118.700 -0.005 0.000 2.265 114 N HA 0.180 4.920 4.740 -0.000 0.000 0.300 114 N C -0.374 175.136 175.510 -0.000 0.000 1.148 114 N CA -0.723 52.326 53.050 -0.002 0.000 0.772 114 N CB 2.237 40.724 38.487 -0.001 0.000 1.434 114 N HN 0.752 nan 8.380 nan 0.000 0.481 115 E N -0.005 120.196 120.200 0.001 0.000 2.608 115 E HA 0.078 4.428 4.350 -0.000 0.000 0.259 115 E C 0.826 177.428 176.600 0.002 0.000 0.951 115 E CA 1.219 57.620 56.400 0.002 0.000 0.945 115 E CB 0.012 29.713 29.700 0.002 0.000 0.916 115 E HN 0.793 nan 8.360 nan 0.000 0.477 116 G N 3.811 112.612 108.800 0.003 0.000 2.241 116 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.244 116 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.244 116 G C 0.028 174.930 174.900 0.003 0.000 0.998 116 G CA 0.183 45.285 45.100 0.003 0.000 0.621 116 G HN 0.661 nan 8.290 nan 0.000 0.519 117 D N -0.157 120.243 120.400 0.001 0.000 2.369 117 D HA 0.497 5.137 4.640 -0.000 0.000 0.241 117 D C 0.601 176.899 176.300 -0.003 0.000 1.271 117 D CA 0.252 54.250 54.000 -0.003 0.000 0.942 117 D CB 1.248 42.042 40.800 -0.009 0.000 1.129 117 D HN 0.271 nan 8.370 nan 0.000 0.476 118 V N 1.043 120.949 119.914 -0.013 0.000 2.604 118 V HA 0.325 4.445 4.120 -0.000 0.000 0.305 118 V C -0.520 175.560 176.094 -0.024 0.000 1.043 118 V CA -0.899 61.395 62.300 -0.011 0.000 0.888 118 V CB 1.873 33.687 31.823 -0.014 0.000 0.995 118 V HN 0.277 nan 8.190 nan 0.000 0.429 119 L N 6.215 127.442 121.223 0.006 0.000 2.305 119 L HA 0.654 4.993 4.340 -0.000 0.000 0.284 119 L C -0.665 176.218 176.870 0.022 0.000 1.013 119 L CA 0.168 55.002 54.840 -0.011 0.000 0.819 119 L CB 1.139 43.200 42.059 0.003 0.000 1.227 119 L HN 0.549 nan 8.230 nan 0.000 0.417 120 I N 5.187 125.714 120.570 -0.072 0.000 2.330 120 I HA 0.515 4.685 4.170 -0.000 0.000 0.289 120 I C 0.499 176.493 176.117 -0.204 0.000 1.001 120 I CA -0.417 60.817 61.300 -0.110 0.000 1.193 120 I CB 1.435 39.296 38.000 -0.231 0.000 1.345 120 I HN 0.789 nan 8.210 nan 0.000 0.461 121 G N 5.757 114.489 108.800 -0.112 0.000 2.470 121 G HA2 0.598 4.558 3.960 -0.000 0.000 0.320 121 G HA3 0.598 4.558 3.960 -0.000 0.000 0.320 121 G C -1.477 173.341 174.900 -0.136 0.000 1.245 121 G CA -0.311 44.654 45.100 -0.224 0.000 0.935 121 G HN 0.405 nan 8.290 nan 0.000 0.476 122 Y N 0.839 121.060 120.300 -0.132 0.000 2.341 122 Y HA 0.639 5.189 4.550 -0.000 0.000 0.337 122 Y C 0.615 176.533 175.900 0.030 0.000 1.014 122 Y CA -0.520 57.543 58.100 -0.062 0.000 1.111 122 Y CB 2.634 41.007 38.460 -0.145 0.000 1.194 122 Y HN 0.514 nan 8.280 nan 0.000 0.462 123 S N 0.815 116.678 115.700 0.272 0.000 2.689 123 S HA 0.158 4.628 4.470 -0.000 0.000 0.274 123 S C 0.492 175.252 174.600 0.266 0.000 1.176 123 S CA -0.244 58.096 58.200 0.233 0.000 1.014 123 S CB 0.612 63.923 63.200 0.184 0.000 1.071 123 S HN 0.833 nan 8.310 nan 0.000 0.478 124 T N 1.256 115.953 114.554 0.239 0.000 2.951 124 T HA -0.053 4.297 4.350 -0.000 0.000 0.268 124 T C 1.924 176.695 174.700 0.119 0.000 1.073 124 T CA 1.504 63.714 62.100 0.184 0.000 1.134 124 T CB -0.412 68.520 68.868 0.108 0.000 0.884 124 T HN 0.722 nan 8.240 nan 0.000 0.479 125 S N 0.695 116.460 115.700 0.108 0.000 2.446 125 S HA 0.375 4.845 4.470 -0.000 0.000 0.225 125 S C 2.150 176.800 174.600 0.084 0.000 1.016 125 S CA 0.781 59.030 58.200 0.081 0.000 0.943 125 S CB -0.789 62.454 63.200 0.072 0.000 0.786 125 S HN 1.281 nan 8.310 nan 0.000 0.508 126 G N 1.272 110.136 108.800 0.107 0.000 2.179 126 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 126 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 126 G C 0.755 175.713 174.900 0.097 0.000 0.977 126 G CA 0.571 45.733 45.100 0.102 0.000 0.641 126 G HN 0.574 nan 8.290 nan 0.000 0.533 127 K N 0.070 120.525 120.400 0.092 0.000 2.412 127 K HA 0.269 4.589 4.320 -0.000 0.000 0.202 127 K C 0.920 177.575 176.600 0.092 0.000 1.102 127 K CA 0.304 56.641 56.287 0.083 0.000 1.027 127 K CB 0.667 33.205 32.500 0.063 0.000 0.931 127 K HN 0.211 nan 8.250 nan 0.000 0.557 128 S N 3.671 119.434 115.700 0.105 0.000 3.106 128 S HA -0.023 4.447 4.470 -0.000 0.000 0.363 128 S C -1.865 172.801 174.600 0.110 0.000 1.191 128 S CA -0.572 57.693 58.200 0.108 0.000 1.191 128 S CB 0.284 63.560 63.200 0.126 0.000 0.884 128 S HN 0.084 nan 8.310 nan 0.000 0.526 129 P HA -0.146 nan 4.420 nan 0.000 0.215 129 P C 1.365 178.723 177.300 0.095 0.000 1.153 129 P CA 1.042 64.194 63.100 0.086 0.000 0.853 129 P CB 0.000 31.742 31.700 0.069 0.000 0.788 130 N N -0.511 118.257 118.700 0.112 0.000 2.381 130 N HA -0.126 4.614 4.740 -0.000 0.000 0.182 130 N C 1.437 177.072 175.510 0.208 0.000 1.025 130 N CA 1.345 54.480 53.050 0.140 0.000 0.888 130 N CB -1.301 37.244 38.487 0.096 0.000 0.965 130 N HN 0.099 nan 8.380 nan 0.000 0.438 131 I N 0.814 121.474 120.570 0.149 0.000 2.277 131 I HA -0.066 4.104 4.170 -0.000 0.000 0.243 131 I C 2.256 178.310 176.117 -0.104 0.000 1.094 131 I CA 0.580 61.857 61.300 -0.039 0.000 1.393 131 I CB -0.933 37.048 38.000 -0.031 0.000 1.078 131 I HN 0.138 nan 8.210 nan 0.000 0.417 132 L N 0.854 122.134 121.223 0.095 0.000 2.046 132 L HA -0.171 4.168 4.340 -0.000 0.000 0.208 132 L C 2.845 179.798 176.870 0.137 0.000 1.077 132 L CA 1.417 56.380 54.840 0.206 0.000 0.747 132 L CB -0.884 41.279 42.059 0.173 0.000 0.896 132 L HN 0.170 nan 8.230 nan 0.000 0.432 133 A N 0.284 123.152 122.820 0.081 0.000 1.940 133 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 133 A C 2.576 180.180 177.584 0.034 0.000 1.176 133 A CA 1.806 53.879 52.037 0.060 0.000 0.631 133 A CB -0.668 18.362 19.000 0.050 0.000 0.814 133 A HN 0.416 nan 8.150 nan 0.000 0.446 134 A N -0.864 121.943 122.820 -0.023 0.000 1.883 134 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 134 A C 1.900 179.428 177.584 -0.093 0.000 1.186 134 A CA 1.672 53.652 52.037 -0.095 0.000 0.624 134 A CB -0.796 18.078 19.000 -0.209 0.000 0.822 134 A HN 0.453 nan 8.150 nan 0.000 0.444 135 F N -0.129 119.834 119.950 0.021 0.000 2.161 135 F HA -0.124 4.403 4.527 -0.000 0.000 0.300 135 F C 2.532 178.334 175.800 0.004 0.000 1.089 135 F CA 1.484 59.485 58.000 0.003 0.000 1.282 135 F CB -0.571 38.429 39.000 -0.001 0.000 1.010 135 F HN 0.135 nan 8.300 nan 0.000 0.485 136 R N -0.199 120.410 120.500 0.182 0.000 2.081 136 R HA -0.181 4.159 4.340 -0.000 0.000 0.235 136 R C 2.132 178.472 176.300 0.067 0.000 1.131 136 R CA 1.532 57.695 56.100 0.104 0.000 0.960 136 R CB -0.365 29.982 30.300 0.078 0.000 0.856 136 R HN 0.179 nan 8.270 nan 0.000 0.436 137 E N 0.677 120.908 120.200 0.052 0.000 2.047 137 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 137 E C 1.792 178.412 176.600 0.033 0.000 0.987 137 E CA 1.553 57.969 56.400 0.028 0.000 0.799 137 E CB -0.165 29.540 29.700 0.009 0.000 0.752 137 E HN 0.299 nan 8.360 nan 0.000 0.449 138 A N 1.143 123.992 122.820 0.049 0.000 1.873 138 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 138 A C 2.213 179.829 177.584 0.053 0.000 1.193 138 A CA 2.243 54.311 52.037 0.052 0.000 0.629 138 A CB -0.740 18.311 19.000 0.086 0.000 0.826 138 A HN 0.291 nan 8.150 nan 0.000 0.447 139 K N -0.422 120.021 120.400 0.071 0.000 2.097 139 K HA -0.057 4.262 4.320 -0.000 0.000 0.206 139 K C 2.019 178.635 176.600 0.028 0.000 1.049 139 K CA 1.238 57.553 56.287 0.046 0.000 0.933 139 K CB -0.328 32.200 32.500 0.045 0.000 0.717 139 K HN 0.365 nan 8.250 nan 0.000 0.442 140 A N 1.095 123.932 122.820 0.028 0.000 2.067 140 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 140 A C 1.533 179.124 177.584 0.011 0.000 1.158 140 A CA 1.229 53.276 52.037 0.017 0.000 0.661 140 A CB -0.164 18.846 19.000 0.016 0.000 0.801 140 A HN 0.303 nan 8.150 nan 0.000 0.452 141 K N -1.247 119.160 120.400 0.013 0.000 2.444 141 K HA 0.237 4.556 4.320 -0.000 0.000 0.193 141 K C 0.880 177.484 176.600 0.007 0.000 1.024 141 K CA 0.420 56.712 56.287 0.007 0.000 1.077 141 K CB 0.027 32.530 32.500 0.005 0.000 0.833 141 K HN 0.595 nan 8.250 nan 0.000 0.517 142 G N 1.937 110.743 108.800 0.010 0.000 2.160 142 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.244 142 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.244 142 G C -0.009 174.896 174.900 0.009 0.000 1.022 142 G CA 0.026 45.131 45.100 0.008 0.000 0.741 142 G HN 0.153 nan 8.290 nan 0.000 0.508 143 M N 0.677 120.285 119.600 0.015 0.000 2.342 143 M HA 0.416 4.895 4.480 -0.000 0.000 0.332 143 M C 0.724 177.037 176.300 0.022 0.000 1.166 143 M CA -0.309 55.001 55.300 0.017 0.000 1.086 143 M CB 1.210 33.822 32.600 0.020 0.000 1.541 143 M HN 0.075 nan 8.290 nan 0.000 0.462 144 T N 1.281 115.846 114.554 0.017 0.000 2.884 144 T HA 0.201 4.550 4.350 -0.000 0.000 0.298 144 T C -0.647 174.075 174.700 0.037 0.000 0.998 144 T CA -0.289 61.819 62.100 0.014 0.000 1.124 144 T CB 0.048 68.919 68.868 0.005 0.000 0.931 144 T HN 0.644 nan 8.240 nan 0.000 0.531 145 C N 4.131 123.446 119.300 0.025 0.000 2.264 145 C HA 0.614 5.074 4.460 -0.000 0.000 0.324 145 C C 0.177 175.149 174.990 -0.029 0.000 1.267 145 C CA -0.838 58.216 59.018 0.061 0.000 1.618 145 C CB -0.291 27.451 27.740 0.002 0.000 2.278 145 C HN 0.649 nan 8.230 nan 0.000 0.499 146 V N 3.494 123.453 119.914 0.074 0.000 2.448 146 V HA 0.795 4.915 4.120 -0.000 0.000 0.295 146 V C 0.576 176.726 176.094 0.094 0.000 1.025 146 V CA -0.025 62.288 62.300 0.021 0.000 0.859 146 V CB 1.766 33.622 31.823 0.055 0.000 0.988 146 V HN 1.039 nan 8.190 nan 0.000 0.431 147 G N 3.125 111.900 108.800 -0.042 0.000 2.416 147 G HA2 0.718 4.678 3.960 -0.000 0.000 0.329 147 G HA3 0.718 4.678 3.960 -0.000 0.000 0.329 147 G C -1.404 173.486 174.900 -0.016 0.000 1.173 147 G CA -0.419 44.700 45.100 0.031 0.000 0.929 147 G HN 0.468 nan 8.290 nan 0.000 0.475 148 F N 0.941 120.701 119.950 -0.316 0.000 2.460 148 F HA 0.581 5.108 4.527 -0.000 0.000 0.341 148 F C 0.650 176.345 175.800 -0.175 0.000 1.130 148 F CA -0.441 57.285 58.000 -0.456 0.000 0.962 148 F CB 2.875 41.220 39.000 -1.092 0.000 1.171 148 F HN 0.580 nan 8.300 nan 0.000 0.436 149 T N 1.494 116.189 114.554 0.235 0.000 2.618 149 T HA 0.709 5.059 4.350 -0.000 0.000 0.286 149 T C 0.155 175.034 174.700 0.299 0.000 1.027 149 T CA -0.201 62.096 62.100 0.328 0.000 1.063 149 T CB 1.275 70.235 68.868 0.153 0.000 1.440 149 T HN 0.617 nan 8.240 nan 0.000 0.505 150 G N 0.704 109.595 108.800 0.151 0.000 2.695 150 G HA2 0.319 4.278 3.960 -0.000 0.000 0.213 150 G HA3 0.319 4.278 3.960 -0.000 0.000 0.213 150 G C 0.492 175.415 174.900 0.039 0.000 1.406 150 G CA 0.132 45.269 45.100 0.063 0.000 1.049 150 G HN 0.746 nan 8.290 nan 0.000 0.573 151 N N -1.238 117.473 118.700 0.019 0.000 2.280 151 N HA 0.011 4.751 4.740 -0.000 0.000 0.192 151 N C 1.408 176.925 175.510 0.011 0.000 1.109 151 N CA -0.041 53.015 53.050 0.009 0.000 0.855 151 N CB 0.169 38.657 38.487 0.001 0.000 0.974 151 N HN 0.418 nan 8.380 nan 0.000 0.482 152 R N 0.221 120.733 120.500 0.020 0.000 2.323 152 R HA 0.205 4.545 4.340 -0.000 0.000 0.198 152 R C 0.818 177.128 176.300 0.017 0.000 0.988 152 R CA 0.432 56.543 56.100 0.019 0.000 1.041 152 R CB -0.378 29.938 30.300 0.026 0.000 0.926 152 R HN 0.347 nan 8.270 nan 0.000 0.476 153 G N 0.267 109.075 108.800 0.013 0.000 2.645 153 G HA2 -0.056 3.903 3.960 -0.000 0.000 0.246 153 G HA3 -0.056 3.903 3.960 -0.000 0.000 0.246 153 G C 0.196 175.104 174.900 0.014 0.000 1.322 153 G CA -0.462 44.642 45.100 0.007 0.000 0.898 153 G HN 0.696 nan 8.290 nan 0.000 0.573 154 G N -2.422 106.383 108.800 0.009 0.000 2.316 154 G HA2 0.315 4.275 3.960 -0.000 0.000 0.349 154 G HA3 0.315 4.275 3.960 -0.000 0.000 0.349 154 G C 0.406 175.311 174.900 0.007 0.000 1.274 154 G CA 0.648 45.758 45.100 0.017 0.000 1.018 154 G HN 1.196 nan 8.290 nan 0.000 0.486 155 E N -0.517 119.694 120.200 0.018 0.000 2.347 155 E HA 0.036 4.386 4.350 -0.000 0.000 0.196 155 E C 2.603 179.190 176.600 -0.022 0.000 1.008 155 E CA 0.681 57.086 56.400 0.008 0.000 0.852 155 E CB -0.172 29.546 29.700 0.030 0.000 0.783 155 E HN 0.491 nan 8.360 nan 0.000 0.505 156 M N 0.010 119.597 119.600 -0.021 0.000 2.337 156 M HA -0.204 4.276 4.480 -0.000 0.000 0.261 156 M C 1.904 178.109 176.300 -0.159 0.000 1.067 156 M CA 1.393 56.633 55.300 -0.100 0.000 1.074 156 M CB -0.113 32.458 32.600 -0.049 0.000 1.395 156 M HN 0.044 nan 8.290 nan 0.000 0.431 157 R N 0.399 120.840 120.500 -0.098 0.000 2.073 157 R HA -0.136 4.204 4.340 -0.000 0.000 0.229 157 R C 2.017 178.256 176.300 -0.101 0.000 1.120 157 R CA 1.667 57.708 56.100 -0.098 0.000 0.967 157 R CB -0.506 29.756 30.300 -0.063 0.000 0.862 157 R HN 0.586 nan 8.270 nan 0.000 0.436 158 E N 1.313 121.465 120.200 -0.080 0.000 2.216 158 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 158 E C 1.893 178.439 176.600 -0.090 0.000 0.988 158 E CA 0.659 57.018 56.400 -0.069 0.000 0.834 158 E CB -0.168 29.508 29.700 -0.040 0.000 0.772 158 E HN 0.270 nan 8.360 nan 0.000 0.479 159 L N 0.778 121.926 121.223 -0.125 0.000 2.131 159 L HA 0.071 4.411 4.340 -0.000 0.000 0.206 159 L C 0.937 177.637 176.870 -0.283 0.000 1.087 159 L CA -0.027 54.720 54.840 -0.155 0.000 0.767 159 L CB -0.038 41.949 42.059 -0.121 0.000 0.917 159 L HN 0.228 nan 8.230 nan 0.000 0.441 160 C N 0.576 119.639 119.300 -0.395 0.000 2.463 160 C HA 0.096 4.556 4.460 -0.000 0.000 0.380 160 C C 1.607 176.461 174.990 -0.226 0.000 1.264 160 C CA -1.029 57.728 59.018 -0.435 0.000 2.161 160 C CB 0.936 28.356 27.740 -0.534 0.000 2.515 160 C HN 0.400 nan 8.230 nan 0.000 0.565 161 D N 0.856 121.155 120.400 -0.168 0.000 2.234 161 D HA 0.053 4.692 4.640 -0.000 0.000 0.205 161 D C 0.040 176.277 176.300 -0.106 0.000 0.962 161 D CA 1.296 55.233 54.000 -0.106 0.000 0.855 161 D CB 0.311 41.070 40.800 -0.069 0.000 0.951 161 D HN 0.471 nan 8.370 nan 0.000 0.500 162 L N 0.722 121.867 121.223 -0.129 0.000 2.464 162 L HA 0.392 4.732 4.340 -0.000 0.000 0.266 162 L C -1.385 175.387 176.870 -0.163 0.000 0.965 162 L CA -0.783 53.983 54.840 -0.123 0.000 0.833 162 L CB 2.901 44.904 42.059 -0.093 0.000 1.296 162 L HN -0.193 nan 8.230 nan 0.000 0.405 163 L N 4.264 125.386 121.223 -0.167 0.000 2.438 163 L HA 0.611 4.951 4.340 -0.000 0.000 0.270 163 L C -1.499 175.246 176.870 -0.208 0.000 0.972 163 L CA -0.077 54.651 54.840 -0.188 0.000 0.831 163 L CB 1.884 43.848 42.059 -0.157 0.000 1.273 163 L HN 0.440 nan 8.230 nan 0.000 0.405 164 L N 4.837 125.880 121.223 -0.300 0.000 2.287 164 L HA 0.522 4.861 4.340 -0.000 0.000 0.287 164 L C -0.404 176.353 176.870 -0.189 0.000 1.022 164 L CA -0.389 54.251 54.840 -0.332 0.000 0.814 164 L CB 1.467 43.121 42.059 -0.675 0.000 1.217 164 L HN 0.590 nan 8.230 nan 0.000 0.420 165 E N 3.427 123.565 120.200 -0.103 0.000 2.102 165 E HA 0.280 4.630 4.350 -0.000 0.000 0.263 165 E C -0.863 175.732 176.600 -0.008 0.000 0.894 165 E CA -0.636 55.748 56.400 -0.027 0.000 0.746 165 E CB 2.152 31.834 29.700 -0.030 0.000 1.129 165 E HN 0.246 nan 8.360 nan 0.000 0.416 166 V N 5.322 125.256 119.914 0.034 0.000 2.529 166 V HA 0.052 4.172 4.120 -0.000 0.000 0.292 166 V C -1.605 174.485 176.094 -0.006 0.000 1.028 166 V CA -1.144 61.163 62.300 0.010 0.000 1.074 166 V CB 0.377 32.192 31.823 -0.013 0.000 0.958 166 V HN 0.606 nan 8.190 nan 0.000 0.481 167 P HA 0.121 nan 4.420 nan 0.000 0.231 167 P C -0.245 177.046 177.300 -0.014 0.000 1.756 167 P CA 0.529 63.621 63.100 -0.012 0.000 0.990 167 P CB 0.409 32.102 31.700 -0.012 0.000 1.973 168 S N 0.091 115.781 115.700 -0.015 0.000 2.588 168 S HA 0.649 5.119 4.470 -0.000 0.000 0.269 168 S C 0.110 174.703 174.600 -0.011 0.000 1.157 168 S CA -0.128 58.061 58.200 -0.017 0.000 0.824 168 S CB 1.165 64.347 63.200 -0.029 0.000 1.126 168 S HN 0.068 nan 8.310 nan 0.000 0.464 169 A N 1.208 124.024 122.820 -0.007 0.000 2.419 169 A HA 0.389 4.709 4.320 -0.000 0.000 0.233 169 A C 0.009 177.594 177.584 0.002 0.000 1.217 169 A CA 0.100 52.138 52.037 0.002 0.000 0.944 169 A CB -0.079 18.924 19.000 0.006 0.000 1.025 169 A HN 0.664 nan 8.150 nan 0.000 0.524 170 D N 0.600 120.997 120.400 -0.006 0.000 2.313 170 D HA 0.303 4.943 4.640 -0.000 0.000 0.239 170 D C 1.661 177.953 176.300 -0.012 0.000 1.142 170 D CA 0.747 54.745 54.000 -0.002 0.000 0.847 170 D CB 1.387 42.187 40.800 -0.002 0.000 1.082 170 D HN 0.235 nan 8.370 nan 0.000 0.480 171 T N 1.849 116.403 114.554 -0.001 0.000 2.624 171 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 171 T C -0.951 173.735 174.700 -0.023 0.000 1.041 171 T CA 1.061 63.158 62.100 -0.006 0.000 1.159 171 T CB -1.369 67.509 68.868 0.015 0.000 0.863 171 T HN 0.323 nan 8.240 nan 0.000 0.434 172 P HA -0.100 nan 4.420 nan 0.000 0.215 172 P C 1.647 178.924 177.300 -0.038 0.000 1.157 172 P CA 1.333 64.425 63.100 -0.013 0.000 0.874 172 P CB -0.083 31.620 31.700 0.005 0.000 0.790 173 K N -0.619 119.756 120.400 -0.042 0.000 2.097 173 K HA -0.020 4.300 4.320 -0.000 0.000 0.205 173 K C 2.202 178.748 176.600 -0.090 0.000 1.050 173 K CA 1.071 57.325 56.287 -0.054 0.000 0.938 173 K CB -1.069 31.405 32.500 -0.043 0.000 0.718 173 K HN 0.271 nan 8.250 nan 0.000 0.442 174 I N 1.422 121.920 120.570 -0.121 0.000 2.226 174 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 174 I C 2.472 178.335 176.117 -0.423 0.000 1.100 174 I CA 1.322 62.472 61.300 -0.249 0.000 1.374 174 I CB -0.301 37.568 38.000 -0.217 0.000 1.057 174 I HN 0.222 nan 8.210 nan 0.000 0.413 175 Q N 0.643 120.300 119.800 -0.238 0.000 2.050 175 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 175 Q C 2.106 178.061 176.000 -0.075 0.000 0.980 175 Q CA 1.576 57.294 55.803 -0.142 0.000 0.840 175 Q CB -0.155 28.554 28.738 -0.048 0.000 0.898 175 Q HN 0.521 nan 8.270 nan 0.000 0.424 176 E N 0.081 120.242 120.200 -0.066 0.000 2.130 176 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 176 E C 2.030 178.621 176.600 -0.015 0.000 0.998 176 E CA 1.052 57.431 56.400 -0.035 0.000 0.806 176 E CB -0.282 29.401 29.700 -0.028 0.000 0.738 176 E HN 0.497 nan 8.360 nan 0.000 0.459 177 G N 0.079 108.858 108.800 -0.034 0.000 2.408 177 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 177 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 177 G C 1.079 176.080 174.900 0.168 0.000 1.150 177 G CA 0.911 46.027 45.100 0.027 0.000 0.776 177 G HN 0.352 nan 8.290 nan 0.000 0.542 178 H N -0.854 118.300 119.070 0.140 0.000 2.353 178 H HA -0.033 4.523 4.556 -0.000 0.000 0.300 178 H C 2.473 177.879 175.328 0.130 0.000 1.090 178 H CA 0.750 56.975 56.048 0.294 0.000 1.327 178 H CB 0.091 30.062 29.762 0.349 0.000 1.383 178 H HN 0.274 nan 8.280 nan 0.000 0.508 179 L N 0.673 121.933 121.223 0.062 0.000 2.017 179 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 179 L C 2.255 178.952 176.870 -0.289 0.000 1.073 179 L CA 1.184 55.872 54.840 -0.254 0.000 0.745 179 L CB -0.546 41.323 42.059 -0.315 0.000 0.894 179 L HN 0.050 nan 8.230 nan 0.000 0.432 180 V N -0.337 119.541 119.914 -0.061 0.000 2.332 180 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 180 V C 2.506 178.662 176.094 0.103 0.000 1.055 180 V CA 2.078 64.404 62.300 0.044 0.000 1.038 180 V CB -0.520 31.348 31.823 0.075 0.000 0.651 180 V HN 0.443 nan 8.190 nan 0.000 0.450 181 L N -0.096 121.215 121.223 0.148 0.000 2.240 181 L HA 0.052 4.392 4.340 -0.000 0.000 0.211 181 L C 2.590 179.609 176.870 0.248 0.000 1.106 181 L CA 1.226 56.176 54.840 0.183 0.000 0.793 181 L CB -1.045 41.109 42.059 0.158 0.000 0.927 181 L HN 0.450 nan 8.230 nan 0.000 0.446 182 G N -0.793 108.153 108.800 0.242 0.000 2.433 182 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 182 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 182 G C 1.235 176.198 174.900 0.106 0.000 1.186 182 G CA 0.701 45.892 45.100 0.153 0.000 0.779 182 G HN 0.402 nan 8.290 nan 0.000 0.543 183 H N 0.255 119.349 119.070 0.040 0.000 2.289 183 H HA -0.112 4.444 4.556 -0.000 0.000 0.294 183 H C 2.672 177.876 175.328 -0.206 0.000 1.095 183 H CA 1.268 57.289 56.048 -0.045 0.000 1.256 183 H CB -0.077 29.805 29.762 0.199 0.000 1.359 183 H HN 0.286 nan 8.280 nan 0.000 0.487 184 I N 0.123 120.763 120.570 0.118 0.000 2.163 184 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 184 I C 2.407 178.513 176.117 -0.019 0.000 1.085 184 I CA 0.948 62.278 61.300 0.050 0.000 1.347 184 I CB -0.309 37.741 38.000 0.083 0.000 1.044 184 I HN 0.117 nan 8.210 nan 0.000 0.408 185 V N 0.235 120.169 119.914 0.034 0.000 2.332 185 V HA -0.369 3.751 4.120 -0.000 0.000 0.248 185 V C 2.632 178.700 176.094 -0.044 0.000 1.055 185 V CA 2.102 64.434 62.300 0.054 0.000 1.038 185 V CB -0.530 31.396 31.823 0.172 0.000 0.651 185 V HN 0.661 nan 8.190 nan 0.000 0.450 186 C N 0.634 119.829 119.300 -0.175 0.000 2.462 186 C HA -0.051 4.408 4.460 -0.000 0.000 0.278 186 C C 3.007 177.634 174.990 -0.606 0.000 1.253 186 C CA 0.948 59.688 59.018 -0.464 0.000 1.713 186 C CB -1.512 25.921 27.740 -0.511 0.000 2.049 186 C HN 0.638 nan 8.230 nan 0.000 0.477 187 G N 0.496 108.831 108.800 -0.776 0.000 2.476 187 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 187 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 187 G C 1.613 176.508 174.900 -0.008 0.000 1.164 187 G CA 1.181 46.145 45.100 -0.226 0.000 0.768 187 G HN 0.596 nan 8.290 nan 0.000 0.560 188 L N 0.038 121.240 121.223 -0.036 0.000 2.012 188 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 188 L C 3.037 179.921 176.870 0.024 0.000 1.073 188 L CA 0.770 55.626 54.840 0.027 0.000 0.748 188 L CB -0.555 41.513 42.059 0.015 0.000 0.891 188 L HN 0.127 nan 8.230 nan 0.000 0.431 189 V N -0.275 119.597 119.914 -0.070 0.000 2.307 189 V HA -0.291 3.828 4.120 -0.000 0.000 0.245 189 V C 2.459 178.476 176.094 -0.129 0.000 1.045 189 V CA 1.968 64.201 62.300 -0.111 0.000 1.024 189 V CB -0.485 31.219 31.823 -0.198 0.000 0.651 189 V HN 0.502 nan 8.190 nan 0.000 0.449 190 E N -0.376 119.729 120.200 -0.158 0.000 2.065 190 E HA -0.337 4.013 4.350 -0.000 0.000 0.201 190 E C 2.339 179.041 176.600 0.170 0.000 1.016 190 E CA 1.971 58.345 56.400 -0.044 0.000 0.818 190 E CB -0.296 29.345 29.700 -0.099 0.000 0.749 190 E HN 0.745 nan 8.360 nan 0.000 0.453 191 H N -0.363 118.804 119.070 0.163 0.000 2.357 191 H HA -0.062 4.494 4.556 -0.000 0.000 0.301 191 H C 2.281 177.687 175.328 0.131 0.000 1.082 191 H CA 1.627 57.832 56.048 0.260 0.000 1.342 191 H CB -0.079 29.806 29.762 0.205 0.000 1.389 191 H HN 0.200 nan 8.280 nan 0.000 0.511 192 S N -0.052 115.711 115.700 0.105 0.000 2.370 192 S HA -0.089 4.380 4.470 -0.000 0.000 0.226 192 S C 2.302 176.834 174.600 -0.114 0.000 1.033 192 S CA 1.352 59.556 58.200 0.006 0.000 1.011 192 S CB -0.249 62.962 63.200 0.018 0.000 0.852 192 S HN 0.446 nan 8.310 nan 0.000 0.457 193 I N -1.073 119.375 120.570 -0.203 0.000 2.585 193 I HA 0.092 4.261 4.170 -0.000 0.000 0.254 193 I C 0.982 176.810 176.117 -0.482 0.000 1.129 193 I CA 0.946 61.981 61.300 -0.442 0.000 1.455 193 I CB -0.013 37.544 38.000 -0.738 0.000 1.111 193 I HN 0.286 nan 8.210 nan 0.000 0.433 194 F N 0.258 120.242 119.950 0.057 0.000 2.688 194 F HA 0.347 4.874 4.527 -0.000 0.000 0.310 194 F C 1.494 177.367 175.800 0.121 0.000 1.098 194 F CA -0.623 57.457 58.000 0.134 0.000 1.228 194 F CB 0.199 39.337 39.000 0.229 0.000 1.042 194 F HN -0.109 nan 8.300 nan 0.000 0.557 195 G N 0.000 108.822 108.800 0.037 0.000 5.446 195 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 195 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 195 G CA 0.000 44.910 45.100 -0.316 0.000 0.502 195 G HN 0.000 nan 8.290 nan 0.000 0.925