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 1zgd_1_B DATA FIRST_RESID 5 DATA SEQUENCE EIPTKVLTNT SSQLKMPVVG MGSAPDFTCK KDTKDAIIEA IKQGYRHFDT DATA SEQUENCE AAAYGSEQAL GEALKEAIEL GLVTRDDLFV TSKLWVTENH PHLVIPALQK DATA SEQUENCE SLKTLQLDYL DLYLIHWPLS SQPGKFSFPI DVADLLPFDV KGVWESMEES DATA SEQUENCE LKLGLTKAIG VSNFSVKKLE NLLSVATVLP AVNQVEMNLA WQQKKLREFC DATA SEQUENCE NAHGIVLTAF SPVRKGASRG PNEVMENDML KEIADAHGKS VAQISLRWLY DATA SEQUENCE EQGVTFVPKS YDKERMNQNL RIFDWSLTKE DHEKIAQIKQ NRLIPGPTKP DATA SEQUENCE GLNDLYDD 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.415 176.600 -0.309 0.000 1.382 5 E CA 0.000 56.312 56.400 -0.147 0.000 0.976 5 E CB 0.000 29.658 29.700 -0.070 0.000 0.812 6 I N 3.406 123.790 120.570 -0.309 0.000 2.312 6 I HA 0.379 4.549 4.170 0.001 0.000 0.291 6 I C -1.896 173.944 176.117 -0.461 0.000 1.031 6 I CA -1.916 59.095 61.300 -0.483 0.000 1.293 6 I CB 0.843 38.663 38.000 -0.299 0.000 1.403 6 I HN -0.033 nan 8.210 nan 0.000 0.484 7 P HA 0.117 nan 4.420 nan 0.000 0.270 7 P C -0.330 176.833 177.300 -0.229 0.000 1.223 7 P CA -0.113 62.762 63.100 -0.374 0.000 0.785 7 P CB 0.553 32.034 31.700 -0.365 0.000 0.923 8 T N -1.753 112.718 114.554 -0.139 0.000 2.916 8 T HA 0.641 4.992 4.350 0.001 0.000 0.292 8 T C -0.918 173.731 174.700 -0.084 0.000 1.064 8 T CA -1.018 61.009 62.100 -0.122 0.000 1.011 8 T CB 1.863 70.668 68.868 -0.105 0.000 1.152 8 T HN 0.346 nan 8.240 nan 0.000 0.510 9 K N 1.296 121.636 120.400 -0.100 0.000 2.471 9 K HA 0.580 4.901 4.320 0.001 0.000 0.252 9 K C -1.170 175.387 176.600 -0.071 0.000 0.938 9 K CA -0.838 55.404 56.287 -0.074 0.000 0.796 9 K CB 2.126 34.586 32.500 -0.068 0.000 1.161 9 K HN 0.561 nan 8.250 nan 0.000 0.425 10 V N 5.406 125.294 119.914 -0.044 0.000 2.572 10 V HA 0.092 4.212 4.120 0.001 0.000 0.291 10 V C 0.419 176.506 176.094 -0.012 0.000 1.039 10 V CA -0.312 61.975 62.300 -0.022 0.000 1.055 10 V CB 0.825 32.638 31.823 -0.016 0.000 0.969 10 V HN 0.667 nan 8.190 nan 0.000 0.482 11 L N 5.493 126.724 121.223 0.013 0.000 2.356 11 L HA 0.141 4.482 4.340 0.001 0.000 0.282 11 L C 1.655 178.543 176.870 0.030 0.000 1.132 11 L CA -0.146 54.713 54.840 0.032 0.000 0.923 11 L CB 0.050 42.155 42.059 0.077 0.000 1.278 11 L HN 0.796 nan 8.230 nan 0.000 0.436 12 T N 0.045 114.608 114.554 0.014 0.000 2.721 12 T HA -0.235 4.115 4.350 0.001 0.000 0.268 12 T C 1.446 176.158 174.700 0.020 0.000 1.038 12 T CA 1.809 63.914 62.100 0.009 0.000 1.145 12 T CB -0.248 68.617 68.868 -0.005 0.000 0.858 12 T HN 0.596 nan 8.240 nan 0.000 0.459 13 N N 1.070 119.791 118.700 0.035 0.000 2.461 13 N HA 0.010 4.751 4.740 0.001 0.000 0.188 13 N C 0.164 175.710 175.510 0.059 0.000 1.134 13 N CA 0.102 53.181 53.050 0.049 0.000 0.878 13 N CB 0.206 38.731 38.487 0.064 0.000 0.972 13 N HN 0.470 nan 8.380 nan 0.000 0.456 14 T N -1.794 112.791 114.554 0.052 0.000 2.837 14 T HA 0.181 4.532 4.350 0.001 0.000 0.285 14 T C 1.374 176.093 174.700 0.030 0.000 0.984 14 T CA -0.850 61.279 62.100 0.048 0.000 1.049 14 T CB 1.794 70.695 68.868 0.055 0.000 0.947 14 T HN 0.020 nan 8.240 nan 0.000 0.472 15 S N 2.317 118.030 115.700 0.023 0.000 2.399 15 S HA -0.164 4.306 4.470 0.001 0.000 0.231 15 S C 1.939 176.543 174.600 0.006 0.000 1.022 15 S CA 1.061 59.269 58.200 0.012 0.000 0.983 15 S CB -0.981 62.222 63.200 0.006 0.000 0.803 15 S HN 0.938 nan 8.310 nan 0.000 0.480 16 S N 0.448 116.151 115.700 0.005 0.000 2.593 16 S HA 0.164 4.635 4.470 0.001 0.000 0.217 16 S C 0.481 175.088 174.600 0.010 0.000 0.966 16 S CA 0.036 58.236 58.200 0.000 0.000 0.914 16 S CB -0.745 62.449 63.200 -0.010 0.000 0.776 16 S HN 0.593 nan 8.310 nan 0.000 0.523 17 Q N 0.949 120.760 119.800 0.019 0.000 2.439 17 Q HA -0.124 4.217 4.340 0.001 0.000 0.325 17 Q C -0.833 175.187 176.000 0.033 0.000 1.372 17 Q CA 0.225 56.041 55.803 0.021 0.000 0.909 17 Q CB -1.770 26.973 28.738 0.009 0.000 1.167 17 Q HN 0.650 nan 8.270 nan 0.000 0.418 18 L N 0.553 121.811 121.223 0.059 0.000 2.485 18 L HA 0.081 4.422 4.340 0.001 0.000 0.275 18 L C 0.831 177.758 176.870 0.096 0.000 1.207 18 L CA 0.668 55.568 54.840 0.100 0.000 0.855 18 L CB 0.230 42.391 42.059 0.169 0.000 1.114 18 L HN 0.097 nan 8.230 nan 0.000 0.485 19 K N 4.197 124.653 120.400 0.093 0.000 2.234 19 K HA 0.428 4.749 4.320 0.001 0.000 0.277 19 K C -0.537 176.042 176.600 -0.036 0.000 1.038 19 K CA -0.319 55.979 56.287 0.018 0.000 0.888 19 K CB 1.725 34.228 32.500 0.004 0.000 1.091 19 K HN 0.523 nan 8.250 nan 0.000 0.467 20 M N 5.067 124.522 119.600 -0.241 0.000 2.149 20 M HA 0.347 4.827 4.480 0.001 0.000 0.342 20 M C -2.566 173.465 176.300 -0.448 0.000 1.068 20 M CA -2.019 52.863 55.300 -0.697 0.000 0.991 20 M CB 1.466 33.508 32.600 -0.929 0.000 1.596 20 M HN 0.189 nan 8.290 nan 0.000 0.439 21 P HA -0.062 nan 4.420 nan 0.000 0.264 21 P C 0.953 178.144 177.300 -0.181 0.000 1.193 21 P CA -0.192 62.784 63.100 -0.207 0.000 0.763 21 P CB 0.499 32.130 31.700 -0.115 0.000 0.810 22 V N 2.814 122.610 119.914 -0.197 0.000 2.469 22 V HA -0.106 4.015 4.120 0.001 0.000 0.251 22 V C 0.881 176.605 176.094 -0.616 0.000 1.064 22 V CA 1.312 63.462 62.300 -0.250 0.000 1.066 22 V CB -0.675 31.130 31.823 -0.031 0.000 0.667 22 V HN 0.341 nan 8.190 nan 0.000 0.461 23 V N 0.791 120.406 119.914 -0.498 0.000 2.495 23 V HA 0.918 5.038 4.120 0.001 0.000 0.298 23 V C 0.261 176.173 176.094 -0.304 0.000 1.031 23 V CA 0.440 62.377 62.300 -0.605 0.000 0.871 23 V CB 1.051 32.691 31.823 -0.304 0.000 0.988 23 V HN 0.631 nan 8.190 nan 0.000 0.432 24 G N 4.766 113.353 108.800 -0.355 0.000 2.730 24 G HA2 0.611 4.572 3.960 0.001 0.000 0.289 24 G HA3 0.611 4.572 3.960 0.001 0.000 0.289 24 G C -1.294 173.507 174.900 -0.165 0.000 1.341 24 G CA -1.026 43.805 45.100 -0.449 0.000 0.932 24 G HN 0.839 nan 8.290 nan 0.000 0.481 25 M N 1.573 121.015 119.600 -0.263 0.000 2.113 25 M HA 0.625 5.105 4.480 0.001 0.000 0.352 25 M C 0.494 176.778 176.300 -0.028 0.000 1.170 25 M CA -0.633 54.543 55.300 -0.206 0.000 1.053 25 M CB 0.796 33.148 32.600 -0.413 0.000 1.601 25 M HN 0.618 nan 8.290 nan 0.000 0.459 26 G N 2.173 110.983 108.800 0.016 0.000 2.562 26 G HA2 0.501 4.462 3.960 0.001 0.000 0.275 26 G HA3 0.501 4.462 3.960 0.001 0.000 0.275 26 G C -0.236 174.717 174.900 0.089 0.000 1.196 26 G CA -0.140 44.989 45.100 0.049 0.000 0.908 26 G HN 1.016 nan 8.290 nan 0.000 0.524 27 S N -1.577 114.148 115.700 0.041 0.000 3.093 27 S HA 0.547 5.017 4.470 0.001 0.000 0.251 27 S C 0.485 174.966 174.600 -0.199 0.000 0.905 27 S CA 0.299 58.538 58.200 0.064 0.000 1.124 27 S CB 0.018 63.362 63.200 0.240 0.000 1.124 27 S HN 1.174 nan 8.310 nan 0.000 0.574 28 A N 3.286 125.770 122.820 -0.560 0.000 2.386 28 A HA 0.649 4.969 4.320 0.001 0.000 0.248 28 A C -2.011 175.331 177.584 -0.403 0.000 1.082 28 A CA -1.275 50.199 52.037 -0.938 0.000 0.789 28 A CB -0.455 17.964 19.000 -0.969 0.000 1.025 28 A HN 0.447 nan 8.150 nan 0.000 0.490 29 P HA 0.085 nan 4.420 nan 0.000 0.265 29 P C -1.126 176.119 177.300 -0.093 0.000 1.193 29 P CA 0.211 63.241 63.100 -0.117 0.000 0.765 29 P CB 0.680 32.350 31.700 -0.050 0.000 0.823 30 D N 3.021 123.370 120.400 -0.085 0.000 2.420 30 D HA 0.096 4.737 4.640 0.001 0.000 0.255 30 D C 0.765 177.030 176.300 -0.058 0.000 1.185 30 D CA -0.828 53.111 54.000 -0.103 0.000 0.904 30 D CB 0.003 40.676 40.800 -0.211 0.000 1.102 30 D HN 0.247 nan 8.370 nan 0.000 0.534 31 F N 2.146 122.070 119.950 -0.043 0.000 2.583 31 F HA -0.020 4.508 4.527 0.001 0.000 0.297 31 F C 1.455 177.246 175.800 -0.015 0.000 1.131 31 F CA 1.179 59.168 58.000 -0.019 0.000 1.467 31 F CB -0.443 38.555 39.000 -0.004 0.000 1.097 31 F HN 0.237 nan 8.300 nan 0.000 0.586 32 T N -3.370 110.808 114.554 -0.626 0.000 3.054 32 T HA 0.156 4.507 4.350 0.001 0.000 0.255 32 T C 0.492 175.054 174.700 -0.231 0.000 1.035 32 T CA -0.004 61.799 62.100 -0.496 0.000 0.941 32 T CB -1.126 67.371 68.868 -0.618 0.000 1.026 32 T HN 0.314 nan 8.240 nan 0.000 0.533 33 C N 2.487 121.682 119.300 -0.175 0.000 2.347 33 C HA 0.692 5.152 4.460 0.001 0.000 0.353 33 C C 0.561 175.534 174.990 -0.028 0.000 1.273 33 C CA -0.536 58.422 59.018 -0.099 0.000 1.861 33 C CB -0.241 27.420 27.740 -0.132 0.000 2.420 33 C HN 0.385 nan 8.230 nan 0.000 0.542 34 K N 3.495 123.893 120.400 -0.004 0.000 2.593 34 K HA 0.266 4.586 4.320 0.001 0.000 0.208 34 K C 0.106 176.731 176.600 0.042 0.000 1.051 34 K CA 0.192 56.491 56.287 0.020 0.000 1.111 34 K CB 0.069 32.574 32.500 0.009 0.000 0.849 34 K HN 0.623 nan 8.250 nan 0.000 0.479 35 K N 0.650 121.097 120.400 0.079 0.000 2.130 35 K HA 0.144 4.464 4.320 0.001 0.000 0.268 35 K C -0.722 175.939 176.600 0.101 0.000 0.983 35 K CA -0.783 55.562 56.287 0.098 0.000 0.893 35 K CB 1.398 33.986 32.500 0.147 0.000 1.066 35 K HN 0.028 nan 8.250 nan 0.000 0.450 36 D N 1.251 121.666 120.400 0.026 0.000 2.434 36 D HA -0.029 4.612 4.640 0.001 0.000 0.252 36 D C 0.598 176.831 176.300 -0.112 0.000 1.185 36 D CA 0.477 54.465 54.000 -0.020 0.000 0.886 36 D CB 0.893 41.671 40.800 -0.037 0.000 1.148 36 D HN 0.374 nan 8.370 nan 0.000 0.483 37 T N 3.518 118.008 114.554 -0.107 0.000 2.674 37 T HA -0.208 4.142 4.350 0.001 0.000 0.265 37 T C 1.746 176.249 174.700 -0.329 0.000 1.039 37 T CA 1.093 63.017 62.100 -0.293 0.000 1.150 37 T CB -0.148 68.680 68.868 -0.066 0.000 0.864 37 T HN 0.467 nan 8.240 nan 0.000 0.427 38 K N 0.779 121.068 120.400 -0.185 0.000 2.032 38 K HA -0.199 4.122 4.320 0.001 0.000 0.209 38 K C 1.832 178.327 176.600 -0.175 0.000 1.048 38 K CA 1.890 58.077 56.287 -0.167 0.000 0.927 38 K CB -0.175 32.259 32.500 -0.109 0.000 0.712 38 K HN 0.192 nan 8.250 nan 0.000 0.441 39 D N 0.238 120.548 120.400 -0.150 0.000 2.144 39 D HA -0.137 4.504 4.640 0.001 0.000 0.199 39 D C 1.761 177.968 176.300 -0.154 0.000 0.984 39 D CA 1.298 55.225 54.000 -0.121 0.000 0.834 39 D CB -0.176 40.575 40.800 -0.082 0.000 0.955 39 D HN 0.391 nan 8.370 nan 0.000 0.465 40 A N 0.993 123.652 122.820 -0.268 0.000 1.898 40 A HA -0.123 4.197 4.320 0.001 0.000 0.216 40 A C 2.159 179.589 177.584 -0.257 0.000 1.181 40 A CA 0.747 52.590 52.037 -0.323 0.000 0.620 40 A CB -0.374 18.175 19.000 -0.750 0.000 0.819 40 A HN 0.104 nan 8.150 nan 0.000 0.442 41 I N 0.035 120.431 120.570 -0.290 0.000 2.315 41 I HA -0.190 3.980 4.170 0.001 0.000 0.248 41 I C 2.380 178.434 176.117 -0.106 0.000 1.117 41 I CA 1.129 62.318 61.300 -0.185 0.000 1.404 41 I CB -1.162 36.652 38.000 -0.311 0.000 1.071 41 I HN 0.302 nan 8.210 nan 0.000 0.419 42 I N 0.705 121.206 120.570 -0.115 0.000 2.226 42 I HA -0.287 3.883 4.170 0.001 0.000 0.245 42 I C 2.576 178.696 176.117 0.004 0.000 1.100 42 I CA 1.293 62.559 61.300 -0.057 0.000 1.374 42 I CB -0.261 37.702 38.000 -0.062 0.000 1.057 42 I HN 0.184 nan 8.210 nan 0.000 0.413 43 E N 1.521 121.719 120.200 -0.005 0.000 2.077 43 E HA -0.195 4.155 4.350 0.001 0.000 0.193 43 E C 2.093 178.753 176.600 0.100 0.000 0.989 43 E CA 1.684 58.105 56.400 0.035 0.000 0.800 43 E CB -0.166 29.543 29.700 0.014 0.000 0.746 43 E HN 0.405 nan 8.360 nan 0.000 0.452 44 A N 0.623 123.502 122.820 0.100 0.000 1.902 44 A HA -0.145 4.176 4.320 0.001 0.000 0.217 44 A C 2.388 180.203 177.584 0.385 0.000 1.181 44 A CA 1.581 53.739 52.037 0.202 0.000 0.623 44 A CB -0.752 18.240 19.000 -0.013 0.000 0.818 44 A HN 0.369 nan 8.150 nan 0.000 0.443 45 I N -0.569 120.199 120.570 0.330 0.000 2.226 45 I HA -0.289 3.881 4.170 0.001 0.000 0.245 45 I C 2.452 178.689 176.117 0.200 0.000 1.100 45 I CA 1.675 63.162 61.300 0.312 0.000 1.374 45 I CB -0.291 37.826 38.000 0.195 0.000 1.057 45 I HN 0.306 nan 8.210 nan 0.000 0.413 46 K N 0.407 120.894 120.400 0.144 0.000 2.097 46 K HA -0.210 4.110 4.320 0.001 0.000 0.206 46 K C 2.038 178.706 176.600 0.114 0.000 1.049 46 K CA 1.279 57.628 56.287 0.104 0.000 0.933 46 K CB -0.128 32.417 32.500 0.075 0.000 0.717 46 K HN 0.447 nan 8.250 nan 0.000 0.442 47 Q N -1.118 118.778 119.800 0.160 0.000 2.378 47 Q HA -0.003 4.337 4.340 0.001 0.000 0.205 47 Q C 1.053 177.116 176.000 0.104 0.000 0.954 47 Q CA 0.909 56.802 55.803 0.149 0.000 0.901 47 Q CB 0.657 29.526 28.738 0.217 0.000 0.981 47 Q HN 0.575 nan 8.270 nan 0.000 0.483 48 G N -0.677 108.199 108.800 0.127 0.000 2.318 48 G HA2 -0.204 3.757 3.960 0.001 0.000 0.172 48 G HA3 -0.204 3.757 3.960 0.001 0.000 0.172 48 G C -0.403 174.506 174.900 0.016 0.000 1.002 48 G CA -0.731 44.392 45.100 0.039 0.000 0.697 48 G HN 0.214 nan 8.290 nan 0.000 0.483 49 Y N 1.233 121.558 120.300 0.042 0.000 2.610 49 Y HA 0.481 5.031 4.550 0.001 0.000 0.332 49 Y C 1.816 177.711 175.900 -0.008 0.000 1.201 49 Y CA 0.465 58.523 58.100 -0.070 0.000 1.465 49 Y CB 0.699 39.066 38.460 -0.154 0.000 1.283 49 Y HN 0.017 nan 8.280 nan 0.000 0.563 50 R N 0.480 121.006 120.500 0.044 0.000 2.576 50 R HA 0.028 4.368 4.340 0.001 0.000 0.237 50 R C -0.466 175.947 176.300 0.188 0.000 0.917 50 R CA -0.059 56.161 56.100 0.200 0.000 1.002 50 R CB 0.127 30.517 30.300 0.150 0.000 1.428 50 R HN 0.724 nan 8.270 nan 0.000 0.603 51 H N 0.044 119.001 119.070 -0.188 0.000 2.594 51 H HA 0.378 4.934 4.556 0.001 0.000 0.304 51 H C -1.185 173.906 175.328 -0.396 0.000 1.068 51 H CA -0.322 55.670 56.048 -0.094 0.000 1.308 51 H CB 0.335 30.006 29.762 -0.152 0.000 1.409 51 H HN -0.232 nan 8.280 nan 0.000 0.460 52 F N 3.401 123.628 119.950 0.461 0.000 2.518 52 F HA 0.152 4.680 4.527 0.001 0.000 0.323 52 F C -0.247 175.727 175.800 0.290 0.000 1.129 52 F CA -0.892 57.258 58.000 0.250 0.000 0.920 52 F CB 1.887 40.984 39.000 0.161 0.000 1.160 52 F HN 0.591 nan 8.300 nan 0.000 0.440 53 D N 1.777 122.367 120.400 0.316 0.000 2.344 53 D HA 0.520 5.161 4.640 0.001 0.000 0.239 53 D C -0.453 176.032 176.300 0.307 0.000 1.064 53 D CA 0.059 54.235 54.000 0.293 0.000 0.829 53 D CB 1.416 42.336 40.800 0.199 0.000 1.129 53 D HN 0.565 nan 8.370 nan 0.000 0.506 54 T N 1.630 116.355 114.554 0.285 0.000 2.669 54 T HA 0.886 5.236 4.350 0.001 0.000 0.283 54 T C -1.740 172.976 174.700 0.026 0.000 1.019 54 T CA -0.221 62.063 62.100 0.306 0.000 1.039 54 T CB 1.132 70.124 68.868 0.207 0.000 1.374 54 T HN 0.566 nan 8.240 nan 0.000 0.523 55 A N -0.460 122.195 122.820 -0.275 0.000 2.597 55 A HA 0.773 5.093 4.320 0.001 0.000 0.292 55 A C 0.747 178.113 177.584 -0.363 0.000 1.057 55 A CA 0.175 51.907 52.037 -0.508 0.000 0.674 55 A CB 0.277 18.581 19.000 -1.160 0.000 1.278 55 A HN 1.276 nan 8.150 nan 0.000 0.416 56 A N 0.330 123.041 122.820 -0.183 0.000 1.933 56 A HA 0.249 4.569 4.320 0.001 0.000 0.218 56 A C 2.167 179.508 177.584 -0.405 0.000 1.175 56 A CA 2.675 54.612 52.037 -0.167 0.000 0.628 56 A CB -0.834 18.162 19.000 -0.006 0.000 0.814 56 A HN 2.160 nan 8.150 nan 0.000 0.444 57 A N -1.451 121.040 122.820 -0.548 0.000 2.066 57 A HA 0.036 4.357 4.320 0.001 0.000 0.218 57 A C 1.900 179.112 177.584 -0.619 0.000 1.157 57 A CA 1.199 52.655 52.037 -0.967 0.000 0.670 57 A CB -0.633 17.676 19.000 -1.151 0.000 0.804 57 A HN 0.562 nan 8.150 nan 0.000 0.453 58 Y N -0.744 119.367 120.300 -0.314 0.000 2.373 58 Y HA 0.231 4.781 4.550 0.001 0.000 0.293 58 Y C 2.147 177.927 175.900 -0.199 0.000 1.129 58 Y CA 0.021 57.994 58.100 -0.213 0.000 1.226 58 Y CB -0.982 37.427 38.460 -0.085 0.000 1.000 58 Y HN 0.449 nan 8.280 nan 0.000 0.549 59 G N -0.520 108.228 108.800 -0.087 0.000 2.148 59 G HA2 -0.315 3.645 3.960 0.001 0.000 0.254 59 G HA3 -0.315 3.645 3.960 0.001 0.000 0.254 59 G C 1.065 175.963 174.900 -0.004 0.000 0.981 59 G CA 0.772 45.822 45.100 -0.085 0.000 0.670 59 G HN 0.512 nan 8.290 nan 0.000 0.528 60 S N -1.127 114.607 115.700 0.057 0.000 2.540 60 S HA 0.286 4.757 4.470 0.001 0.000 0.218 60 S C 1.393 176.020 174.600 0.045 0.000 0.977 60 S CA 0.792 59.038 58.200 0.077 0.000 0.918 60 S CB 0.333 63.625 63.200 0.153 0.000 0.806 60 S HN 0.517 nan 8.310 nan 0.000 0.496 61 E N 1.465 121.676 120.200 0.017 0.000 2.085 61 E HA -0.240 4.111 4.350 0.001 0.000 0.194 61 E C 2.023 178.607 176.600 -0.025 0.000 0.994 61 E CA 1.448 57.845 56.400 -0.004 0.000 0.801 61 E CB -0.183 29.503 29.700 -0.023 0.000 0.743 61 E HN 0.526 nan 8.360 nan 0.000 0.453 62 Q N 0.980 120.763 119.800 -0.029 0.000 2.002 62 Q HA -0.176 4.165 4.340 0.001 0.000 0.204 62 Q C 2.007 177.980 176.000 -0.044 0.000 0.988 62 Q CA 2.221 58.002 55.803 -0.036 0.000 0.843 62 Q CB -0.519 28.200 28.738 -0.032 0.000 0.908 62 Q HN 0.231 nan 8.270 nan 0.000 0.420 63 A N 0.206 123.003 122.820 -0.038 0.000 1.902 63 A HA -0.148 4.172 4.320 0.001 0.000 0.217 63 A C 2.068 179.600 177.584 -0.086 0.000 1.181 63 A CA 1.586 53.590 52.037 -0.056 0.000 0.623 63 A CB -1.030 17.944 19.000 -0.044 0.000 0.818 63 A HN 0.505 nan 8.150 nan 0.000 0.443 64 L N 0.303 121.481 121.223 -0.075 0.000 2.012 64 L HA -0.072 4.268 4.340 0.001 0.000 0.210 64 L C 2.374 179.155 176.870 -0.148 0.000 1.073 64 L CA 2.576 57.343 54.840 -0.123 0.000 0.748 64 L CB -1.235 40.786 42.059 -0.063 0.000 0.891 64 L HN 0.293 nan 8.230 nan 0.000 0.431 65 G N -1.247 107.491 108.800 -0.103 0.000 2.440 65 G HA2 -0.268 3.693 3.960 0.001 0.000 0.218 65 G HA3 -0.268 3.693 3.960 0.001 0.000 0.218 65 G C 1.453 176.289 174.900 -0.105 0.000 1.154 65 G CA 0.863 45.901 45.100 -0.104 0.000 0.767 65 G HN 0.567 nan 8.290 nan 0.000 0.552 66 E N 0.421 120.565 120.200 -0.094 0.000 2.077 66 E HA -0.028 4.322 4.350 0.001 0.000 0.193 66 E C 2.941 179.479 176.600 -0.103 0.000 0.989 66 E CA 0.754 57.102 56.400 -0.085 0.000 0.800 66 E CB -0.171 29.486 29.700 -0.071 0.000 0.746 66 E HN 0.419 nan 8.360 nan 0.000 0.452 67 A N 1.181 123.920 122.820 -0.135 0.000 1.902 67 A HA -0.149 4.171 4.320 0.001 0.000 0.217 67 A C 2.191 179.672 177.584 -0.171 0.000 1.181 67 A CA 1.005 52.946 52.037 -0.160 0.000 0.623 67 A CB -0.601 18.270 19.000 -0.216 0.000 0.818 67 A HN 0.119 nan 8.150 nan 0.000 0.443 68 L N -0.688 120.413 121.223 -0.203 0.000 2.046 68 L HA -0.195 4.146 4.340 0.001 0.000 0.208 68 L C 2.646 179.447 176.870 -0.116 0.000 1.077 68 L CA 1.925 56.653 54.840 -0.186 0.000 0.747 68 L CB -0.531 41.409 42.059 -0.199 0.000 0.896 68 L HN 0.462 nan 8.230 nan 0.000 0.432 69 K N 0.583 120.922 120.400 -0.102 0.000 2.032 69 K HA -0.271 4.050 4.320 0.001 0.000 0.209 69 K C 2.092 178.656 176.600 -0.060 0.000 1.048 69 K CA 1.954 58.197 56.287 -0.074 0.000 0.927 69 K CB -0.018 32.441 32.500 -0.067 0.000 0.712 69 K HN 0.277 nan 8.250 nan 0.000 0.441 70 E N -0.326 119.836 120.200 -0.065 0.000 2.106 70 E HA -0.154 4.197 4.350 0.001 0.000 0.192 70 E C 1.739 178.312 176.600 -0.044 0.000 0.984 70 E CA 0.902 57.271 56.400 -0.051 0.000 0.806 70 E CB -0.090 29.578 29.700 -0.054 0.000 0.750 70 E HN 0.419 nan 8.360 nan 0.000 0.458 71 A N 0.967 123.754 122.820 -0.055 0.000 1.933 71 A HA -0.143 4.178 4.320 0.001 0.000 0.218 71 A C 2.128 179.700 177.584 -0.021 0.000 1.175 71 A CA 1.187 53.201 52.037 -0.037 0.000 0.628 71 A CB -0.529 18.441 19.000 -0.049 0.000 0.814 71 A HN 0.333 nan 8.150 nan 0.000 0.444 72 I N -0.794 119.759 120.570 -0.029 0.000 2.252 72 I HA -0.213 3.957 4.170 0.001 0.000 0.245 72 I C 2.542 178.652 176.117 -0.012 0.000 1.102 72 I CA 1.713 63.004 61.300 -0.016 0.000 1.385 72 I CB -0.258 37.727 38.000 -0.023 0.000 1.064 72 I HN 0.423 nan 8.210 nan 0.000 0.414 73 E N 1.646 121.835 120.200 -0.019 0.000 2.077 73 E HA -0.189 4.162 4.350 0.001 0.000 0.193 73 E C 2.037 178.631 176.600 -0.010 0.000 0.989 73 E CA 1.464 57.855 56.400 -0.015 0.000 0.800 73 E CB -0.319 29.370 29.700 -0.019 0.000 0.746 73 E HN 0.436 nan 8.360 nan 0.000 0.452 74 L N -0.769 120.448 121.223 -0.011 0.000 2.551 74 L HA 0.125 4.466 4.340 0.001 0.000 0.228 74 L C 1.463 178.334 176.870 0.001 0.000 1.153 74 L CA 0.513 55.349 54.840 -0.006 0.000 0.851 74 L CB -0.388 41.666 42.059 -0.008 0.000 0.959 74 L HN 0.494 nan 8.230 nan 0.000 0.451 75 G N -0.106 108.696 108.800 0.002 0.000 2.136 75 G HA2 -0.281 3.680 3.960 0.001 0.000 0.242 75 G HA3 -0.281 3.680 3.960 0.001 0.000 0.242 75 G C 0.719 175.628 174.900 0.015 0.000 0.989 75 G CA 0.318 45.423 45.100 0.008 0.000 0.682 75 G HN 0.347 nan 8.290 nan 0.000 0.522 76 L N -1.381 119.852 121.223 0.017 0.000 2.341 76 L HA 0.506 4.846 4.340 0.001 0.000 0.214 76 L C 1.236 178.130 176.870 0.040 0.000 1.115 76 L CA 0.874 55.731 54.840 0.028 0.000 0.820 76 L CB 0.196 42.272 42.059 0.028 0.000 0.944 76 L HN 0.343 nan 8.230 nan 0.000 0.452 77 V N -1.412 118.524 119.914 0.035 0.000 3.278 77 V HA 0.359 4.480 4.120 0.001 0.000 0.288 77 V C -1.112 175.004 176.094 0.036 0.000 1.514 77 V CA -0.512 61.817 62.300 0.048 0.000 1.051 77 V CB 2.511 34.379 31.823 0.075 0.000 1.163 77 V HN 0.239 nan 8.190 nan 0.000 0.458 78 T N 1.046 115.626 114.554 0.044 0.000 2.950 78 T HA 0.544 4.895 4.350 0.001 0.000 0.288 78 T C 0.713 175.440 174.700 0.045 0.000 1.035 78 T CA -0.052 62.070 62.100 0.037 0.000 1.028 78 T CB 1.753 70.645 68.868 0.039 0.000 1.109 78 T HN 0.854 nan 8.240 nan 0.000 0.514 79 R N 0.584 121.106 120.500 0.036 0.000 2.096 79 R HA -0.087 4.254 4.340 0.001 0.000 0.235 79 R C 1.580 177.930 176.300 0.083 0.000 1.127 79 R CA 1.896 58.013 56.100 0.029 0.000 0.968 79 R CB -1.093 29.216 30.300 0.015 0.000 0.861 79 R HN 0.776 nan 8.270 nan 0.000 0.440 80 D N 0.233 120.695 120.400 0.103 0.000 2.218 80 D HA -0.133 4.508 4.640 0.001 0.000 0.204 80 D C 0.760 177.123 176.300 0.104 0.000 0.976 80 D CA 1.146 55.216 54.000 0.116 0.000 0.853 80 D CB -0.099 40.749 40.800 0.080 0.000 0.939 80 D HN 0.323 nan 8.370 nan 0.000 0.481 81 D N 0.233 120.689 120.400 0.094 0.000 2.277 81 D HA 0.038 4.679 4.640 0.001 0.000 0.208 81 D C 0.867 177.254 176.300 0.145 0.000 0.962 81 D CA 0.253 54.314 54.000 0.102 0.000 0.865 81 D CB 0.321 41.174 40.800 0.089 0.000 0.939 81 D HN 0.217 nan 8.370 nan 0.000 0.510 82 L N -0.096 121.219 121.223 0.153 0.000 2.399 82 L HA 0.301 4.642 4.340 0.001 0.000 0.266 82 L C -0.392 176.612 176.870 0.223 0.000 1.114 82 L CA -0.728 54.241 54.840 0.216 0.000 0.804 82 L CB 1.024 43.190 42.059 0.177 0.000 1.146 82 L HN -0.191 nan 8.230 nan 0.000 0.451 83 F N 2.594 122.628 119.950 0.141 0.000 2.513 83 F HA 0.514 5.042 4.527 0.001 0.000 0.358 83 F C -0.734 175.153 175.800 0.146 0.000 1.118 83 F CA -0.632 57.407 58.000 0.065 0.000 1.037 83 F CB 1.150 40.096 39.000 -0.090 0.000 1.276 83 F HN -0.027 nan 8.300 nan 0.000 0.446 84 V N 4.577 124.508 119.914 0.027 0.000 2.417 84 V HA 0.538 4.659 4.120 0.001 0.000 0.291 84 V C -0.150 175.994 176.094 0.084 0.000 1.024 84 V CA -0.486 61.901 62.300 0.145 0.000 0.861 84 V CB 1.709 33.548 31.823 0.026 0.000 0.985 84 V HN 0.737 nan 8.190 nan 0.000 0.436 85 T N 3.474 118.179 114.554 0.251 0.000 2.829 85 T HA 0.627 4.978 4.350 0.001 0.000 0.280 85 T C -0.255 174.561 174.700 0.193 0.000 0.999 85 T CA -0.349 61.891 62.100 0.233 0.000 0.983 85 T CB 1.807 70.886 68.868 0.351 0.000 0.968 85 T HN 0.699 nan 8.240 nan 0.000 0.446 86 S N 1.698 117.513 115.700 0.191 0.000 2.740 86 S HA 0.782 5.252 4.470 0.001 0.000 0.300 86 S C -1.588 173.079 174.600 0.111 0.000 1.147 86 S CA -0.869 57.424 58.200 0.154 0.000 0.871 86 S CB 1.118 64.425 63.200 0.178 0.000 1.173 86 S HN 0.631 nan 8.310 nan 0.000 0.510 87 K N 0.837 121.233 120.400 -0.008 0.000 2.469 87 K HA 0.475 4.795 4.320 0.001 0.000 0.254 87 K C -1.713 174.831 176.600 -0.092 0.000 0.939 87 K CA -0.851 55.300 56.287 -0.226 0.000 0.812 87 K CB 1.824 34.092 32.500 -0.387 0.000 1.301 87 K HN 0.397 nan 8.250 nan 0.000 0.433 88 L N 2.983 124.024 121.223 -0.304 0.000 2.325 88 L HA 0.238 4.579 4.340 0.001 0.000 0.284 88 L C -0.364 176.644 176.870 0.231 0.000 1.089 88 L CA -0.043 54.790 54.840 -0.010 0.000 0.836 88 L CB 0.172 42.141 42.059 -0.151 0.000 1.184 88 L HN 0.632 nan 8.230 nan 0.000 0.444 89 W N 5.601 126.979 121.300 0.130 0.000 2.126 89 W HA 0.144 4.804 4.660 0.001 0.000 0.346 89 W C 0.894 177.494 176.519 0.134 0.000 1.279 89 W CA -0.755 56.694 57.345 0.172 0.000 1.259 89 W CB 1.145 30.713 29.460 0.179 0.000 1.133 89 W HN 0.456 nan 8.180 nan 0.000 0.592 90 V N 2.761 122.010 119.914 -1.108 0.000 2.380 90 V HA -0.369 3.752 4.120 0.001 0.000 0.251 90 V C 2.442 178.292 176.094 -0.407 0.000 1.063 90 V CA 3.018 64.805 62.300 -0.856 0.000 1.055 90 V CB -1.556 29.567 31.823 -1.166 0.000 0.657 90 V HN 0.829 nan 8.190 nan 0.000 0.455 91 T N -1.891 112.559 114.554 -0.172 0.000 2.915 91 T HA -0.133 4.217 4.350 0.001 0.000 0.269 91 T C 1.300 176.178 174.700 0.297 0.000 1.071 91 T CA 1.311 63.527 62.100 0.194 0.000 1.132 91 T CB -0.191 68.913 68.868 0.394 0.000 0.878 91 T HN 0.508 nan 8.240 nan 0.000 0.479 92 E N 1.022 121.365 120.200 0.237 0.000 2.501 92 E HA 0.177 4.527 4.350 0.001 0.000 0.200 92 E C 0.247 176.946 176.600 0.165 0.000 1.016 92 E CA -0.196 56.376 56.400 0.286 0.000 0.921 92 E CB -0.420 29.440 29.700 0.267 0.000 1.034 92 E HN 0.665 nan 8.360 nan 0.000 0.468 93 N N 1.418 120.060 118.700 -0.096 0.000 3.210 93 N HA -0.017 4.724 4.740 0.001 0.000 0.314 93 N C -0.887 174.412 175.510 -0.352 0.000 1.291 93 N CA 0.055 52.995 53.050 -0.185 0.000 1.202 93 N CB -0.100 38.197 38.487 -0.317 0.000 1.475 93 N HN 0.087 nan 8.380 nan 0.000 0.554 94 H N -1.321 117.830 119.070 0.136 0.000 2.679 94 H HA 0.243 4.799 4.556 0.001 0.000 0.360 94 H C -1.783 173.567 175.328 0.037 0.000 1.105 94 H CA -1.705 54.404 56.048 0.101 0.000 1.196 94 H CB 1.712 31.524 29.762 0.083 0.000 1.636 94 H HN 0.032 nan 8.280 nan 0.000 0.531 95 P HA -0.295 nan 4.420 nan 0.000 0.221 95 P C 0.770 177.946 177.300 -0.206 0.000 1.160 95 P CA 1.805 64.795 63.100 -0.184 0.000 0.933 95 P CB 0.184 31.616 31.700 -0.447 0.000 0.793 96 H N -2.251 116.898 119.070 0.133 0.000 2.539 96 H HA 0.216 4.772 4.556 0.001 0.000 0.267 96 H C 1.620 177.014 175.328 0.110 0.000 0.982 96 H CA 0.588 56.696 56.048 0.100 0.000 1.146 96 H CB -0.279 29.527 29.762 0.075 0.000 1.382 96 H HN 0.241 nan 8.280 nan 0.000 0.577 97 L N -0.398 120.946 121.223 0.202 0.000 2.664 97 L HA 0.068 4.408 4.340 0.001 0.000 0.233 97 L C 2.055 179.034 176.870 0.183 0.000 1.113 97 L CA 0.021 54.978 54.840 0.195 0.000 0.896 97 L CB 0.376 42.576 42.059 0.234 0.000 1.163 97 L HN -0.011 nan 8.230 nan 0.000 0.497 98 V N 0.840 120.857 119.914 0.171 0.000 2.233 98 V HA -0.312 3.809 4.120 0.001 0.000 0.247 98 V C 2.342 178.535 176.094 0.165 0.000 1.050 98 V CA 2.114 64.527 62.300 0.188 0.000 1.010 98 V CB -0.233 31.687 31.823 0.162 0.000 0.637 98 V HN 0.308 nan 8.190 nan 0.000 0.444 99 I N -0.047 120.587 120.570 0.107 0.000 2.226 99 I HA -0.159 4.011 4.170 0.001 0.000 0.245 99 I C -0.248 175.894 176.117 0.043 0.000 1.100 99 I CA 1.597 62.927 61.300 0.050 0.000 1.374 99 I CB -1.449 36.573 38.000 0.037 0.000 1.057 99 I HN 0.369 nan 8.210 nan 0.000 0.413 100 P HA -0.130 nan 4.420 nan 0.000 0.217 100 P C 1.482 178.824 177.300 0.070 0.000 1.150 100 P CA 1.588 64.726 63.100 0.064 0.000 0.832 100 P CB 0.029 31.778 31.700 0.083 0.000 0.787 101 A N -0.547 122.341 122.820 0.114 0.000 1.898 101 A HA -0.160 4.160 4.320 0.001 0.000 0.216 101 A C 2.084 179.730 177.584 0.104 0.000 1.181 101 A CA 1.334 53.461 52.037 0.148 0.000 0.620 101 A CB -1.625 17.517 19.000 0.236 0.000 0.819 101 A HN 0.151 nan 8.150 nan 0.000 0.442 102 L N -0.044 121.193 121.223 0.023 0.000 2.056 102 L HA -0.168 4.172 4.340 0.001 0.000 0.207 102 L C 2.360 179.130 176.870 -0.167 0.000 1.078 102 L CA 2.269 56.952 54.840 -0.260 0.000 0.749 102 L CB -0.886 40.859 42.059 -0.523 0.000 0.901 102 L HN 0.504 nan 8.230 nan 0.000 0.433 103 Q N -0.551 119.198 119.800 -0.085 0.000 2.124 103 Q HA -0.262 4.078 4.340 0.001 0.000 0.202 103 Q C 2.234 178.211 176.000 -0.038 0.000 0.977 103 Q CA 1.916 57.684 55.803 -0.058 0.000 0.850 103 Q CB -0.198 28.523 28.738 -0.028 0.000 0.901 103 Q HN 0.532 nan 8.270 nan 0.000 0.429 104 K N 0.079 120.472 120.400 -0.012 0.000 2.097 104 K HA -0.084 4.236 4.320 0.001 0.000 0.205 104 K C 2.145 178.737 176.600 -0.013 0.000 1.050 104 K CA 1.270 57.557 56.287 -0.001 0.000 0.938 104 K CB 0.065 32.581 32.500 0.026 0.000 0.718 104 K HN -0.013 nan 8.250 nan 0.000 0.442 105 S N 1.231 116.924 115.700 -0.013 0.000 2.368 105 S HA -0.075 4.395 4.470 0.001 0.000 0.225 105 S C 1.816 176.387 174.600 -0.048 0.000 1.030 105 S CA 1.079 59.270 58.200 -0.016 0.000 0.999 105 S CB -0.178 63.033 63.200 0.018 0.000 0.844 105 S HN 0.255 nan 8.310 nan 0.000 0.459 106 L N 1.263 122.440 121.223 -0.076 0.000 2.046 106 L HA -0.122 4.218 4.340 0.001 0.000 0.208 106 L C 2.565 179.397 176.870 -0.064 0.000 1.077 106 L CA 1.301 56.090 54.840 -0.084 0.000 0.747 106 L CB -0.416 41.587 42.059 -0.094 0.000 0.896 106 L HN 0.273 nan 8.230 nan 0.000 0.432 107 K N -0.297 120.075 120.400 -0.048 0.000 2.057 107 K HA -0.168 4.152 4.320 0.001 0.000 0.207 107 K C 1.982 178.559 176.600 -0.038 0.000 1.049 107 K CA 1.886 58.151 56.287 -0.038 0.000 0.931 107 K CB -0.039 32.445 32.500 -0.026 0.000 0.714 107 K HN 0.215 nan 8.250 nan 0.000 0.440 108 T N 1.630 116.162 114.554 -0.036 0.000 2.821 108 T HA -0.079 4.271 4.350 0.001 0.000 0.267 108 T C 1.682 176.355 174.700 -0.045 0.000 1.046 108 T CA 1.099 63.177 62.100 -0.037 0.000 1.139 108 T CB -0.032 68.815 68.868 -0.035 0.000 0.871 108 T HN 0.173 nan 8.240 nan 0.000 0.454 109 L N 0.418 121.610 121.223 -0.052 0.000 2.478 109 L HA 0.108 4.449 4.340 0.001 0.000 0.223 109 L C 0.881 177.705 176.870 -0.077 0.000 1.140 109 L CA 0.459 55.260 54.840 -0.065 0.000 0.842 109 L CB -0.431 41.586 42.059 -0.071 0.000 0.953 109 L HN 0.309 nan 8.230 nan 0.000 0.452 110 Q N -0.027 119.732 119.800 -0.068 0.000 2.487 110 Q HA -0.192 4.149 4.340 0.001 0.000 0.279 110 Q C -0.641 175.308 176.000 -0.085 0.000 1.228 110 Q CA 0.441 56.204 55.803 -0.067 0.000 0.873 110 Q CB -1.744 26.957 28.738 -0.062 0.000 1.260 110 Q HN 0.447 nan 8.270 nan 0.000 0.471 111 L N -0.885 120.276 121.223 -0.104 0.000 2.319 111 L HA 0.387 4.728 4.340 0.001 0.000 0.267 111 L C 0.946 177.746 176.870 -0.116 0.000 1.011 111 L CA -0.918 53.832 54.840 -0.149 0.000 0.818 111 L CB 1.162 43.087 42.059 -0.224 0.000 1.316 111 L HN -0.059 nan 8.230 nan 0.000 0.432 112 D N -0.268 120.069 120.400 -0.104 0.000 2.327 112 D HA 0.048 4.689 4.640 0.001 0.000 0.205 112 D C -0.588 175.755 176.300 0.073 0.000 0.989 112 D CA 1.133 55.137 54.000 0.007 0.000 0.873 112 D CB 0.542 41.397 40.800 0.092 0.000 0.955 112 D HN 0.426 nan 8.370 nan 0.000 0.515 113 Y N -1.512 118.741 120.300 -0.078 0.000 2.609 113 Y HA 0.545 5.096 4.550 0.001 0.000 0.336 113 Y C -1.663 174.174 175.900 -0.106 0.000 1.129 113 Y CA -1.344 56.697 58.100 -0.098 0.000 1.040 113 Y CB 0.702 39.106 38.460 -0.092 0.000 1.310 113 Y HN -0.356 nan 8.280 nan 0.000 0.460 114 L N 2.211 123.431 121.223 -0.005 0.000 2.334 114 L HA 0.425 4.765 4.340 0.001 0.000 0.270 114 L C 0.201 177.087 176.870 0.028 0.000 1.018 114 L CA -0.790 53.999 54.840 -0.085 0.000 0.811 114 L CB 1.665 43.690 42.059 -0.057 0.000 1.271 114 L HN 0.835 nan 8.230 nan 0.000 0.443 115 D N 0.710 121.010 120.400 -0.167 0.000 2.213 115 D HA 0.082 4.723 4.640 0.001 0.000 0.205 115 D C -0.164 175.941 176.300 -0.326 0.000 0.961 115 D CA 1.188 54.968 54.000 -0.366 0.000 0.853 115 D CB 0.885 41.061 40.800 -1.039 0.000 0.967 115 D HN 0.065 nan 8.370 nan 0.000 0.496 116 L N 0.046 121.165 121.223 -0.173 0.000 2.493 116 L HA 0.346 4.687 4.340 0.001 0.000 0.265 116 L C -2.029 174.951 176.870 0.183 0.000 0.954 116 L CA -0.898 53.972 54.840 0.050 0.000 0.844 116 L CB 2.254 44.428 42.059 0.192 0.000 1.302 116 L HN -0.231 nan 8.230 nan 0.000 0.405 117 Y N 5.025 125.337 120.300 0.021 0.000 2.361 117 Y HA 0.765 5.316 4.550 0.001 0.000 0.337 117 Y C -1.546 174.382 175.900 0.047 0.000 0.965 117 Y CA -1.057 57.056 58.100 0.021 0.000 1.091 117 Y CB 1.502 39.959 38.460 -0.005 0.000 1.182 117 Y HN 0.571 nan 8.280 nan 0.000 0.450 118 L N 6.546 127.625 121.223 -0.240 0.000 2.342 118 L HA 0.555 4.895 4.340 0.001 0.000 0.271 118 L C -0.529 176.163 176.870 -0.297 0.000 1.008 118 L CA -1.106 53.623 54.840 -0.185 0.000 0.818 118 L CB 2.299 44.306 42.059 -0.087 0.000 1.296 118 L HN 0.519 nan 8.230 nan 0.000 0.427 119 I N 1.505 122.017 120.570 -0.097 0.000 2.436 119 I HA -0.011 4.159 4.170 0.001 0.000 0.289 119 I C 1.238 177.382 176.117 0.045 0.000 1.083 119 I CA 0.117 61.418 61.300 0.002 0.000 1.372 119 I CB 0.795 38.910 38.000 0.191 0.000 1.408 119 I HN 0.715 nan 8.210 nan 0.000 0.516 120 H N 5.651 124.690 119.070 -0.051 0.000 2.321 120 H HA -0.077 4.480 4.556 0.001 0.000 0.300 120 H C -0.394 174.765 175.328 -0.280 0.000 1.087 120 H CA 1.469 57.467 56.048 -0.085 0.000 1.319 120 H CB 0.416 30.269 29.762 0.153 0.000 1.379 120 H HN 0.531 nan 8.280 nan 0.000 0.501 121 W N -0.994 120.357 121.300 0.084 0.000 3.107 121 W HA 0.284 4.945 4.660 0.001 0.000 0.331 121 W C -2.248 174.107 176.519 -0.273 0.000 1.204 121 W CA -2.289 55.023 57.345 -0.055 0.000 1.184 121 W CB 1.311 30.622 29.460 -0.248 0.000 1.421 121 W HN -0.119 nan 8.180 nan 0.000 0.544 122 P HA 0.186 nan 4.420 nan 0.000 0.220 122 P C -0.752 176.195 177.300 -0.588 0.000 1.778 122 P CA 0.679 63.446 63.100 -0.555 0.000 0.912 122 P CB 0.151 31.394 31.700 -0.762 0.000 1.861 123 L N -0.679 120.122 121.223 -0.705 0.000 2.469 123 L HA 0.508 4.848 4.340 0.001 0.000 0.256 123 L C -0.099 176.431 176.870 -0.566 0.000 1.006 123 L CA -0.597 53.936 54.840 -0.511 0.000 0.832 123 L CB 2.359 44.194 42.059 -0.374 0.000 1.421 123 L HN -0.188 nan 8.230 nan 0.000 0.410 124 S N 0.126 115.619 115.700 -0.344 0.000 2.548 124 S HA 0.851 5.321 4.470 0.001 0.000 0.286 124 S C -0.871 173.647 174.600 -0.137 0.000 1.098 124 S CA -0.680 57.337 58.200 -0.305 0.000 0.930 124 S CB 2.126 65.178 63.200 -0.246 0.000 1.070 124 S HN 0.743 nan 8.310 nan 0.000 0.480 125 S N 1.320 116.989 115.700 -0.051 0.000 2.705 125 S HA 0.515 4.986 4.470 0.001 0.000 0.280 125 S C -1.532 173.167 174.600 0.165 0.000 1.174 125 S CA -1.062 57.157 58.200 0.032 0.000 0.823 125 S CB 0.646 63.809 63.200 -0.060 0.000 1.162 125 S HN 0.447 nan 8.310 nan 0.000 0.487 126 Q N 2.457 122.313 119.800 0.094 0.000 2.478 126 Q HA 0.165 4.506 4.340 0.001 0.000 0.323 126 Q C -2.048 174.027 176.000 0.125 0.000 1.087 126 Q CA -0.400 55.452 55.803 0.081 0.000 1.056 126 Q CB -0.230 28.536 28.738 0.047 0.000 1.018 126 Q HN 0.502 nan 8.270 nan 0.000 0.387 127 P HA 0.137 nan 4.420 nan 0.000 0.276 127 P C 0.496 177.861 177.300 0.109 0.000 1.244 127 P CA 0.315 63.488 63.100 0.120 0.000 0.801 127 P CB 1.023 32.720 31.700 -0.004 0.000 1.006 128 G N 0.144 109.030 108.800 0.144 0.000 2.195 128 G HA2 -0.209 3.752 3.960 0.001 0.000 0.246 128 G HA3 -0.209 3.752 3.960 0.001 0.000 0.246 128 G C 0.045 175.026 174.900 0.136 0.000 0.984 128 G CA 0.516 45.689 45.100 0.122 0.000 0.633 128 G HN 0.825 nan 8.290 nan 0.000 0.525 129 K N -0.555 119.950 120.400 0.175 0.000 2.561 129 K HA 0.544 4.865 4.320 0.001 0.000 0.254 129 K C -1.219 175.541 176.600 0.266 0.000 0.942 129 K CA -1.069 55.328 56.287 0.184 0.000 0.818 129 K CB 1.060 33.633 32.500 0.120 0.000 1.306 129 K HN 0.135 nan 8.250 nan 0.000 0.435 130 F N 2.737 122.752 119.950 0.109 0.000 2.495 130 F HA 0.376 4.903 4.527 0.001 0.000 0.365 130 F C -0.339 175.532 175.800 0.119 0.000 1.090 130 F CA 0.537 58.600 58.000 0.106 0.000 1.235 130 F CB 1.227 40.214 39.000 -0.021 0.000 1.119 130 F HN 0.354 nan 8.300 nan 0.000 0.562 131 S N 7.129 122.549 115.700 -0.466 0.000 2.677 131 S HA 0.633 5.103 4.470 0.001 0.000 0.283 131 S C -1.736 172.597 174.600 -0.445 0.000 1.159 131 S CA -0.437 57.547 58.200 -0.360 0.000 1.001 131 S CB 0.289 63.422 63.200 -0.113 0.000 1.032 131 S HN 0.559 nan 8.310 nan 0.000 0.487 132 F N 5.944 125.562 119.950 -0.554 0.000 2.573 132 F HA 0.618 5.145 4.527 0.001 0.000 0.316 132 F C -2.062 173.621 175.800 -0.195 0.000 1.148 132 F CA -1.310 56.467 58.000 -0.371 0.000 0.940 132 F CB 1.507 40.243 39.000 -0.439 0.000 1.214 132 F HN 0.538 nan 8.300 nan 0.000 0.448 133 P HA 0.324 nan 4.420 nan 0.000 0.273 133 P C -0.560 176.410 177.300 -0.549 0.000 1.250 133 P CA -0.280 62.154 63.100 -1.109 0.000 0.793 133 P CB 1.219 32.451 31.700 -0.781 0.000 1.011 134 I N 1.065 121.354 120.570 -0.468 0.000 2.396 134 I HA 0.028 4.199 4.170 0.001 0.000 0.289 134 I C 0.974 176.951 176.117 -0.233 0.000 1.056 134 I CA -0.247 60.898 61.300 -0.258 0.000 1.365 134 I CB 0.143 38.005 38.000 -0.231 0.000 1.407 134 I HN 0.342 nan 8.210 nan 0.000 0.509 135 D N 5.758 126.057 120.400 -0.168 0.000 2.417 135 D HA 0.016 4.657 4.640 0.001 0.000 0.250 135 D C 1.071 177.295 176.300 -0.127 0.000 1.166 135 D CA 0.001 53.918 54.000 -0.138 0.000 0.881 135 D CB 1.735 42.475 40.800 -0.100 0.000 1.164 135 D HN 0.270 nan 8.370 nan 0.000 0.467 136 V N 4.537 124.376 119.914 -0.126 0.000 2.453 136 V HA -0.283 3.838 4.120 0.001 0.000 0.252 136 V C 2.393 178.437 176.094 -0.083 0.000 1.068 136 V CA 2.218 64.450 62.300 -0.113 0.000 1.070 136 V CB -0.699 31.061 31.823 -0.103 0.000 0.664 136 V HN 0.737 nan 8.190 nan 0.000 0.461 137 A N -0.462 122.316 122.820 -0.071 0.000 2.019 137 A HA -0.205 4.116 4.320 0.001 0.000 0.219 137 A C 1.802 179.361 177.584 -0.042 0.000 1.164 137 A CA 1.769 53.776 52.037 -0.050 0.000 0.644 137 A CB -0.394 18.579 19.000 -0.045 0.000 0.805 137 A HN 0.547 nan 8.150 nan 0.000 0.449 138 D N -0.450 119.920 120.400 -0.050 0.000 2.340 138 D HA 0.169 4.810 4.640 0.001 0.000 0.220 138 D C 0.413 176.696 176.300 -0.028 0.000 1.039 138 D CA 0.059 54.039 54.000 -0.032 0.000 0.866 138 D CB -0.061 40.721 40.800 -0.031 0.000 0.913 138 D HN 0.389 nan 8.370 nan 0.000 0.523 139 L N 0.663 121.856 121.223 -0.049 0.000 2.467 139 L HA 0.235 4.575 4.340 0.001 0.000 0.270 139 L C 0.264 177.132 176.870 -0.003 0.000 1.205 139 L CA 0.101 54.911 54.840 -0.050 0.000 0.828 139 L CB 0.645 42.656 42.059 -0.080 0.000 1.101 139 L HN -0.212 nan 8.230 nan 0.000 0.479 140 L N 2.124 123.363 121.223 0.027 0.000 2.393 140 L HA 0.478 4.819 4.340 0.001 0.000 0.260 140 L C -2.408 174.514 176.870 0.087 0.000 1.002 140 L CA -2.028 52.859 54.840 0.078 0.000 0.818 140 L CB 2.175 44.334 42.059 0.167 0.000 1.369 140 L HN 0.334 nan 8.230 nan 0.000 0.412 141 P HA -0.031 nan 4.420 nan 0.000 0.264 141 P C -1.010 176.392 177.300 0.170 0.000 1.193 141 P CA 0.080 63.241 63.100 0.101 0.000 0.763 141 P CB 0.122 31.864 31.700 0.070 0.000 0.810 142 F N 3.976 123.910 119.950 -0.025 0.000 2.404 142 F HA 0.224 4.751 4.527 0.001 0.000 0.358 142 F C 0.221 176.019 175.800 -0.003 0.000 1.120 142 F CA -1.533 56.444 58.000 -0.038 0.000 1.144 142 F CB 0.174 39.137 39.000 -0.062 0.000 1.133 142 F HN 0.153 nan 8.300 nan 0.000 0.495 143 D N 6.317 126.631 120.400 -0.142 0.000 2.494 143 D HA 0.047 4.687 4.640 0.001 0.000 0.217 143 D C 1.072 177.067 176.300 -0.508 0.000 1.153 143 D CA 0.066 53.917 54.000 -0.249 0.000 0.954 143 D CB 0.676 41.440 40.800 -0.059 0.000 1.034 143 D HN 0.481 nan 8.370 nan 0.000 0.518 144 V N 4.561 123.960 119.914 -0.858 0.000 2.287 144 V HA -0.217 3.903 4.120 0.001 0.000 0.248 144 V C 2.301 178.292 176.094 -0.172 0.000 1.053 144 V CA 2.193 64.052 62.300 -0.736 0.000 1.027 144 V CB -0.234 31.255 31.823 -0.557 0.000 0.646 144 V HN 0.539 nan 8.190 nan 0.000 0.447 145 K N -0.478 119.854 120.400 -0.114 0.000 2.026 145 K HA -0.118 4.202 4.320 0.001 0.000 0.208 145 K C 2.083 178.717 176.600 0.057 0.000 1.048 145 K CA 1.813 58.109 56.287 0.015 0.000 0.929 145 K CB -0.785 31.712 32.500 -0.005 0.000 0.713 145 K HN 0.567 nan 8.250 nan 0.000 0.439 146 G N 0.374 109.174 108.800 -0.002 0.000 2.418 146 G HA2 -0.191 3.770 3.960 0.001 0.000 0.217 146 G HA3 -0.191 3.770 3.960 0.001 0.000 0.217 146 G C 1.484 176.402 174.900 0.030 0.000 1.158 146 G CA 0.847 45.947 45.100 0.000 0.000 0.771 146 G HN 0.210 nan 8.290 nan 0.000 0.545 147 V N -0.186 119.769 119.914 0.069 0.000 2.358 147 V HA -0.125 3.995 4.120 0.001 0.000 0.246 147 V C 2.267 178.479 176.094 0.197 0.000 1.047 147 V CA 1.540 63.934 62.300 0.156 0.000 1.035 147 V CB -0.531 31.476 31.823 0.306 0.000 0.658 147 V HN 0.633 nan 8.190 nan 0.000 0.452 148 W N 1.072 122.395 121.300 0.038 0.000 2.363 148 W HA -0.157 4.503 4.660 0.001 0.000 0.296 148 W C 2.264 178.804 176.519 0.035 0.000 1.212 148 W CA 1.740 59.109 57.345 0.040 0.000 1.260 148 W CB 0.058 29.529 29.460 0.019 0.000 1.131 148 W HN 0.397 nan 8.180 nan 0.000 0.530 149 E N -0.242 120.007 120.200 0.082 0.000 2.153 149 E HA -0.166 4.184 4.350 0.001 0.000 0.194 149 E C 2.208 178.768 176.600 -0.067 0.000 0.988 149 E CA 1.491 57.888 56.400 -0.005 0.000 0.811 149 E CB -0.289 29.440 29.700 0.048 0.000 0.746 149 E HN 0.039 nan 8.360 nan 0.000 0.466 150 S N 0.222 115.899 115.700 -0.039 0.000 2.406 150 S HA -0.031 4.439 4.470 0.001 0.000 0.228 150 S C 1.839 176.388 174.600 -0.084 0.000 1.020 150 S CA 0.627 58.811 58.200 -0.026 0.000 0.965 150 S CB 0.069 63.285 63.200 0.026 0.000 0.798 150 S HN 0.221 nan 8.310 nan 0.000 0.488 151 M N 1.317 120.801 119.600 -0.192 0.000 2.200 151 M HA -0.013 4.468 4.480 0.001 0.000 0.265 151 M C 1.888 177.959 176.300 -0.382 0.000 1.066 151 M CA 1.282 56.400 55.300 -0.303 0.000 1.127 151 M CB -1.195 31.040 32.600 -0.608 0.000 1.379 151 M HN 0.352 nan 8.290 nan 0.000 0.420 152 E N 0.110 120.028 120.200 -0.470 0.000 2.110 152 E HA -0.231 4.119 4.350 0.001 0.000 0.193 152 E C 1.894 178.396 176.600 -0.165 0.000 0.988 152 E CA 1.199 57.404 56.400 -0.324 0.000 0.804 152 E CB -0.093 29.450 29.700 -0.262 0.000 0.745 152 E HN 0.401 nan 8.360 nan 0.000 0.458 153 E N 0.960 121.087 120.200 -0.122 0.000 2.110 153 E HA -0.165 4.186 4.350 0.001 0.000 0.193 153 E C 1.978 178.538 176.600 -0.067 0.000 0.988 153 E CA 1.556 57.916 56.400 -0.067 0.000 0.804 153 E CB -0.145 29.535 29.700 -0.033 0.000 0.745 153 E HN 0.179 nan 8.360 nan 0.000 0.458 154 S N -0.159 115.492 115.700 -0.081 0.000 2.419 154 S HA -0.140 4.331 4.470 0.001 0.000 0.233 154 S C 2.041 176.593 174.600 -0.079 0.000 1.016 154 S CA 1.054 59.209 58.200 -0.076 0.000 0.974 154 S CB -0.530 62.623 63.200 -0.078 0.000 0.786 154 S HN 0.345 nan 8.310 nan 0.000 0.492 155 L N 0.875 122.044 121.223 -0.090 0.000 2.027 155 L HA -0.036 4.304 4.340 0.001 0.000 0.206 155 L C 2.785 179.615 176.870 -0.066 0.000 1.074 155 L CA 1.499 56.292 54.840 -0.079 0.000 0.745 155 L CB -0.425 41.583 42.059 -0.085 0.000 0.898 155 L HN 0.317 nan 8.230 nan 0.000 0.433 156 K N 0.099 120.463 120.400 -0.060 0.000 2.147 156 K HA -0.117 4.203 4.320 0.001 0.000 0.205 156 K C 1.905 178.478 176.600 -0.045 0.000 1.049 156 K CA 1.023 57.282 56.287 -0.047 0.000 0.936 156 K CB -0.099 32.378 32.500 -0.038 0.000 0.722 156 K HN 0.295 nan 8.250 nan 0.000 0.446 157 L N -0.232 120.963 121.223 -0.047 0.000 2.554 157 L HA 0.058 4.399 4.340 0.001 0.000 0.226 157 L C 1.184 178.025 176.870 -0.048 0.000 1.137 157 L CA 0.441 55.256 54.840 -0.042 0.000 0.863 157 L CB -0.215 41.821 42.059 -0.039 0.000 0.985 157 L HN 0.451 nan 8.230 nan 0.000 0.451 158 G N 0.086 108.851 108.800 -0.059 0.000 2.148 158 G HA2 -0.298 3.662 3.960 0.001 0.000 0.254 158 G HA3 -0.298 3.662 3.960 0.001 0.000 0.254 158 G C 0.819 175.691 174.900 -0.048 0.000 0.981 158 G CA 0.403 45.460 45.100 -0.072 0.000 0.670 158 G HN 0.339 nan 8.290 nan 0.000 0.528 159 L N -0.576 120.619 121.223 -0.047 0.000 2.291 159 L HA 0.238 4.578 4.340 0.001 0.000 0.214 159 L C 1.452 178.301 176.870 -0.035 0.000 1.120 159 L CA 1.546 56.359 54.840 -0.046 0.000 0.799 159 L CB 0.145 42.145 42.059 -0.099 0.000 0.925 159 L HN 0.396 nan 8.230 nan 0.000 0.446 160 T N -1.632 112.898 114.554 -0.039 0.000 2.923 160 T HA 0.243 4.594 4.350 0.001 0.000 0.311 160 T C 0.326 175.010 174.700 -0.027 0.000 1.183 160 T CA -0.691 61.402 62.100 -0.011 0.000 1.020 160 T CB 1.748 70.598 68.868 -0.029 0.000 1.165 160 T HN -0.052 nan 8.240 nan 0.000 0.482 161 K N 1.235 121.622 120.400 -0.021 0.000 2.314 161 K HA 0.472 4.792 4.320 0.001 0.000 0.198 161 K C 0.576 177.159 176.600 -0.029 0.000 1.045 161 K CA 0.155 56.405 56.287 -0.062 0.000 0.988 161 K CB 0.549 32.992 32.500 -0.094 0.000 0.783 161 K HN 0.608 nan 8.250 nan 0.000 0.484 162 A N 1.518 124.336 122.820 -0.002 0.000 2.606 162 A HA 0.655 4.975 4.320 0.001 0.000 0.293 162 A C -1.157 176.465 177.584 0.064 0.000 1.082 162 A CA -0.935 51.126 52.037 0.041 0.000 0.685 162 A CB 1.255 20.306 19.000 0.085 0.000 1.284 162 A HN 0.217 nan 8.150 nan 0.000 0.408 163 I N -1.235 119.378 120.570 0.072 0.000 2.730 163 I HA 0.989 5.160 4.170 0.001 0.000 0.298 163 I C 0.061 176.313 176.117 0.225 0.000 1.089 163 I CA -0.725 60.617 61.300 0.071 0.000 1.041 163 I CB 2.228 40.115 38.000 -0.188 0.000 1.235 163 I HN 1.028 nan 8.210 nan 0.000 0.423 164 G N 3.137 112.091 108.800 0.257 0.000 2.634 164 G HA2 0.682 4.642 3.960 0.001 0.000 0.309 164 G HA3 0.682 4.642 3.960 0.001 0.000 0.309 164 G C -1.142 173.849 174.900 0.152 0.000 1.299 164 G CA -0.104 45.156 45.100 0.265 0.000 0.798 164 G HN 1.137 nan 8.290 nan 0.000 0.490 165 V N -3.162 116.724 119.914 -0.046 0.000 3.156 165 V HA 0.968 5.089 4.120 0.001 0.000 0.311 165 V C -0.365 175.696 176.094 -0.055 0.000 1.208 165 V CA -0.504 61.672 62.300 -0.206 0.000 1.063 165 V CB 1.370 32.631 31.823 -0.937 0.000 1.098 165 V HN 1.472 nan 8.190 nan 0.000 0.452 166 S N 0.766 116.498 115.700 0.053 0.000 2.536 166 S HA 0.547 5.018 4.470 0.001 0.000 0.271 166 S C -0.222 174.531 174.600 0.254 0.000 1.134 166 S CA -0.027 58.249 58.200 0.127 0.000 0.897 166 S CB 0.950 64.142 63.200 -0.013 0.000 1.094 166 S HN 1.276 nan 8.310 nan 0.000 0.473 167 N N 1.057 119.919 118.700 0.271 0.000 2.747 167 N HA -0.149 4.592 4.740 0.001 0.000 0.249 167 N C -1.264 174.497 175.510 0.418 0.000 1.107 167 N CA 0.847 54.089 53.050 0.319 0.000 0.707 167 N CB -1.426 37.001 38.487 -0.100 0.000 1.054 167 N HN 0.466 nan 8.380 nan 0.000 0.555 168 F N 1.258 121.308 119.950 0.165 0.000 2.404 168 F HA 0.336 4.864 4.527 0.001 0.000 0.339 168 F C 1.479 177.365 175.800 0.144 0.000 1.105 168 F CA -0.759 57.325 58.000 0.140 0.000 1.087 168 F CB 1.127 40.179 39.000 0.086 0.000 1.143 168 F HN -0.029 nan 8.300 nan 0.000 0.491 169 S N 1.531 117.354 115.700 0.204 0.000 2.686 169 S HA 0.347 4.818 4.470 0.001 0.000 0.270 169 S C 0.995 175.603 174.600 0.012 0.000 1.194 169 S CA -0.789 57.490 58.200 0.133 0.000 0.990 169 S CB 1.121 64.382 63.200 0.101 0.000 1.029 169 S HN 0.353 nan 8.310 nan 0.000 0.560 170 V N 1.428 121.262 119.914 -0.133 0.000 2.343 170 V HA -0.160 3.961 4.120 0.001 0.000 0.247 170 V C 2.752 178.588 176.094 -0.429 0.000 1.051 170 V CA 2.323 64.328 62.300 -0.492 0.000 1.036 170 V CB -1.053 30.418 31.823 -0.588 0.000 0.654 170 V HN 0.998 nan 8.190 nan 0.000 0.451 171 K N 0.258 120.528 120.400 -0.216 0.000 2.032 171 K HA -0.232 4.088 4.320 0.001 0.000 0.209 171 K C 2.210 178.760 176.600 -0.082 0.000 1.048 171 K CA 1.735 57.940 56.287 -0.138 0.000 0.927 171 K CB -0.137 32.318 32.500 -0.077 0.000 0.712 171 K HN 0.390 nan 8.250 nan 0.000 0.441 172 K N 0.387 120.762 120.400 -0.042 0.000 2.211 172 K HA -0.061 4.260 4.320 0.001 0.000 0.203 172 K C 2.106 178.807 176.600 0.168 0.000 1.050 172 K CA 0.912 57.208 56.287 0.015 0.000 0.945 172 K CB 0.004 32.422 32.500 -0.136 0.000 0.732 172 K HN 0.187 nan 8.250 nan 0.000 0.451 173 L N 0.840 122.146 121.223 0.139 0.000 2.072 173 L HA -0.160 4.180 4.340 0.001 0.000 0.205 173 L C 2.147 179.051 176.870 0.057 0.000 1.079 173 L CA 1.259 56.185 54.840 0.144 0.000 0.752 173 L CB -0.279 41.902 42.059 0.203 0.000 0.906 173 L HN 0.215 nan 8.230 nan 0.000 0.436 174 E N -0.010 120.179 120.200 -0.017 0.000 2.085 174 E HA -0.260 4.090 4.350 0.001 0.000 0.194 174 E C 1.888 178.484 176.600 -0.007 0.000 0.994 174 E CA 1.383 57.792 56.400 0.015 0.000 0.801 174 E CB -0.179 29.501 29.700 -0.035 0.000 0.743 174 E HN 0.472 nan 8.360 nan 0.000 0.453 175 N N 0.580 119.273 118.700 -0.012 0.000 2.058 175 N HA -0.187 4.553 4.740 0.001 0.000 0.191 175 N C 2.115 177.600 175.510 -0.040 0.000 1.037 175 N CA 0.670 53.709 53.050 -0.019 0.000 0.848 175 N CB 0.007 38.485 38.487 -0.015 0.000 1.021 175 N HN 0.039 nan 8.380 nan 0.000 0.422 176 L N 1.807 123.006 121.223 -0.039 0.000 2.012 176 L HA -0.108 4.233 4.340 0.001 0.000 0.210 176 L C 2.130 178.866 176.870 -0.224 0.000 1.073 176 L CA 1.392 56.134 54.840 -0.164 0.000 0.748 176 L CB -0.684 41.228 42.059 -0.245 0.000 0.891 176 L HN 0.259 nan 8.230 nan 0.000 0.431 177 L N -0.495 120.631 121.223 -0.161 0.000 2.187 177 L HA -0.179 4.161 4.340 0.001 0.000 0.213 177 L C 2.469 179.295 176.870 -0.073 0.000 1.100 177 L CA 1.330 56.089 54.840 -0.136 0.000 0.765 177 L CB -0.848 41.135 42.059 -0.126 0.000 0.904 177 L HN 0.547 nan 8.230 nan 0.000 0.437 178 S N -0.713 114.956 115.700 -0.051 0.000 2.603 178 S HA -0.032 4.439 4.470 0.001 0.000 0.229 178 S C 1.318 175.909 174.600 -0.014 0.000 0.972 178 S CA 0.677 58.864 58.200 -0.021 0.000 0.935 178 S CB -0.049 63.143 63.200 -0.012 0.000 0.769 178 S HN 0.369 nan 8.310 nan 0.000 0.536 179 V N -3.725 116.172 119.914 -0.029 0.000 3.411 179 V HA 0.698 4.819 4.120 0.001 0.000 0.287 179 V C 0.519 176.646 176.094 0.055 0.000 1.543 179 V CA -0.227 62.078 62.300 0.009 0.000 1.028 179 V CB -0.485 31.341 31.823 0.005 0.000 0.840 179 V HN 0.504 nan 8.190 nan 0.000 0.435 180 A N 0.684 123.508 122.820 0.005 0.000 2.354 180 A HA 0.650 4.970 4.320 0.001 0.000 0.269 180 A C 1.043 178.730 177.584 0.172 0.000 1.109 180 A CA 0.699 52.809 52.037 0.121 0.000 0.800 180 A CB 0.903 19.823 19.000 -0.134 0.000 1.045 180 A HN 0.312 nan 8.150 nan 0.000 0.489 181 T N 0.971 115.678 114.554 0.257 0.000 3.004 181 T HA 0.095 4.446 4.350 0.001 0.000 0.243 181 T C 0.516 175.320 174.700 0.173 0.000 1.020 181 T CA 0.808 63.004 62.100 0.160 0.000 1.145 181 T CB 0.041 68.981 68.868 0.121 0.000 0.876 181 T HN 0.349 nan 8.240 nan 0.000 0.449 182 V N 3.375 123.447 119.914 0.264 0.000 2.383 182 V HA 0.369 4.490 4.120 0.001 0.000 0.275 182 V C -0.014 176.311 176.094 0.385 0.000 1.036 182 V CA -0.739 61.708 62.300 0.244 0.000 0.889 182 V CB 1.020 32.940 31.823 0.162 0.000 0.985 182 V HN 0.341 nan 8.190 nan 0.000 0.459 183 L N 7.726 129.084 121.223 0.225 0.000 2.439 183 L HA 0.316 4.656 4.340 0.001 0.000 0.269 183 L C -1.808 175.202 176.870 0.233 0.000 1.179 183 L CA -1.546 53.386 54.840 0.153 0.000 0.828 183 L CB 0.665 42.766 42.059 0.070 0.000 1.106 183 L HN 0.426 nan 8.230 nan 0.000 0.467 184 P HA -0.009 nan 4.420 nan 0.000 0.267 184 P C -0.168 177.214 177.300 0.135 0.000 1.205 184 P CA -0.085 63.118 63.100 0.171 0.000 0.765 184 P CB 1.211 32.819 31.700 -0.153 0.000 0.828 185 A N 3.846 126.771 122.820 0.175 0.000 2.016 185 A HA 0.162 4.482 4.320 0.001 0.000 0.217 185 A C 0.918 178.562 177.584 0.099 0.000 1.162 185 A CA 1.175 53.286 52.037 0.124 0.000 0.662 185 A CB -0.002 19.080 19.000 0.136 0.000 0.812 185 A HN 0.458 nan 8.150 nan 0.000 0.450 186 V N -0.448 119.529 119.914 0.104 0.000 3.114 186 V HA 0.435 4.556 4.120 0.001 0.000 0.308 186 V C -1.564 174.569 176.094 0.066 0.000 1.168 186 V CA -0.926 61.427 62.300 0.089 0.000 1.015 186 V CB 2.176 34.069 31.823 0.117 0.000 1.050 186 V HN 0.392 nan 8.190 nan 0.000 0.433 187 N N 2.258 121.003 118.700 0.076 0.000 2.519 187 N HA 0.286 5.027 4.740 0.001 0.000 0.286 187 N C -0.991 174.593 175.510 0.123 0.000 1.079 187 N CA -0.400 52.697 53.050 0.080 0.000 0.878 187 N CB 1.916 40.461 38.487 0.096 0.000 1.375 187 N HN 0.782 nan 8.380 nan 0.000 0.514 188 Q N 3.281 123.172 119.800 0.151 0.000 2.331 188 Q HA 0.563 4.903 4.340 0.001 0.000 0.257 188 Q C -0.749 175.424 176.000 0.290 0.000 0.957 188 Q CA -0.593 55.343 55.803 0.223 0.000 0.923 188 Q CB 0.741 29.630 28.738 0.251 0.000 1.212 188 Q HN 0.491 nan 8.270 nan 0.000 0.443 189 V N 0.340 120.321 119.914 0.111 0.000 3.160 189 V HA 0.533 4.653 4.120 0.001 0.000 0.310 189 V C -0.641 174.861 176.094 -0.987 0.000 1.181 189 V CA -1.230 60.955 62.300 -0.191 0.000 1.047 189 V CB 1.676 33.491 31.823 -0.013 0.000 1.068 189 V HN 0.872 nan 8.190 nan 0.000 0.441 190 E N 1.599 120.959 120.200 -1.399 0.000 2.376 190 E HA 0.446 4.796 4.350 0.001 0.000 0.266 190 E C -0.797 175.665 176.600 -0.231 0.000 1.009 190 E CA -0.287 55.466 56.400 -1.078 0.000 0.902 190 E CB 0.734 30.118 29.700 -0.527 0.000 0.972 190 E HN 0.782 nan 8.360 nan 0.000 0.439 191 M N 5.828 125.367 119.600 -0.101 0.000 2.265 191 M HA 0.260 4.740 4.480 0.001 0.000 0.262 191 M C -1.944 174.422 176.300 0.110 0.000 1.026 191 M CA -0.346 54.996 55.300 0.070 0.000 0.987 191 M CB 1.087 33.723 32.600 0.059 0.000 1.937 191 M HN 0.723 nan 8.290 nan 0.000 0.481 192 N N 3.979 122.762 118.700 0.139 0.000 3.039 192 N HA 0.371 5.111 4.740 0.001 0.000 0.257 192 N C -0.104 175.409 175.510 0.005 0.000 1.497 192 N CA -0.820 52.282 53.050 0.086 0.000 0.861 192 N CB 1.144 39.672 38.487 0.068 0.000 1.479 192 N HN 0.642 nan 8.380 nan 0.000 0.547 193 L N -0.379 120.771 121.223 -0.122 0.000 2.261 193 L HA -0.083 4.257 4.340 0.001 0.000 0.216 193 L C 1.964 178.711 176.870 -0.206 0.000 1.114 193 L CA 1.797 56.436 54.840 -0.335 0.000 0.777 193 L CB -0.442 41.409 42.059 -0.347 0.000 0.910 193 L HN 0.745 nan 8.230 nan 0.000 0.440 194 A N -2.278 120.517 122.820 -0.042 0.000 2.345 194 A HA -0.016 4.304 4.320 0.001 0.000 0.225 194 A C 0.617 178.351 177.584 0.250 0.000 1.243 194 A CA -0.263 51.804 52.037 0.049 0.000 0.875 194 A CB -0.061 18.968 19.000 0.048 0.000 0.929 194 A HN 0.551 nan 8.150 nan 0.000 0.502 195 W N 0.616 121.865 121.300 -0.086 0.000 1.896 195 W HA 0.186 4.846 4.660 0.001 0.000 0.302 195 W C -0.520 175.983 176.519 -0.027 0.000 1.016 195 W CA -0.296 57.011 57.345 -0.062 0.000 1.200 195 W CB 0.274 29.689 29.460 -0.075 0.000 1.226 195 W HN 0.391 nan 8.180 nan 0.000 0.308 196 Q N 1.414 121.114 119.800 -0.166 0.000 2.435 196 Q HA -0.079 4.262 4.340 0.001 0.000 0.207 196 Q C 0.959 176.903 176.000 -0.092 0.000 0.956 196 Q CA 0.654 56.448 55.803 -0.016 0.000 0.917 196 Q CB 0.208 28.992 28.738 0.076 0.000 0.997 196 Q HN 0.325 nan 8.270 nan 0.000 0.497 197 Q N -0.014 119.558 119.800 -0.380 0.000 2.435 197 Q HA -0.267 4.074 4.340 0.001 0.000 0.312 197 Q C 0.335 176.256 176.000 -0.133 0.000 1.333 197 Q CA 0.799 56.420 55.803 -0.302 0.000 0.883 197 Q CB -1.137 27.494 28.738 -0.180 0.000 1.170 197 Q HN 0.497 nan 8.270 nan 0.000 0.443 198 K N 0.426 120.757 120.400 -0.115 0.000 2.032 198 K HA -0.123 4.198 4.320 0.001 0.000 0.209 198 K C 1.886 178.470 176.600 -0.026 0.000 1.048 198 K CA 0.961 57.224 56.287 -0.041 0.000 0.927 198 K CB 0.053 32.539 32.500 -0.024 0.000 0.712 198 K HN 0.141 nan 8.250 nan 0.000 0.441 199 K N 1.009 121.382 120.400 -0.045 0.000 2.009 199 K HA -0.154 4.167 4.320 0.001 0.000 0.210 199 K C 2.182 178.810 176.600 0.047 0.000 1.049 199 K CA 0.983 57.268 56.287 -0.004 0.000 0.929 199 K CB -0.550 31.933 32.500 -0.030 0.000 0.714 199 K HN 0.067 nan 8.250 nan 0.000 0.440 200 L N 1.675 122.911 121.223 0.022 0.000 2.046 200 L HA -0.140 4.200 4.340 0.001 0.000 0.208 200 L C 2.451 179.400 176.870 0.132 0.000 1.077 200 L CA 1.600 56.491 54.840 0.085 0.000 0.747 200 L CB -0.413 41.674 42.059 0.048 0.000 0.896 200 L HN 0.089 nan 8.230 nan 0.000 0.432 201 R N -0.447 120.090 120.500 0.062 0.000 2.083 201 R HA -0.187 4.154 4.340 0.001 0.000 0.237 201 R C 2.188 178.524 176.300 0.059 0.000 1.137 201 R CA 2.017 58.145 56.100 0.046 0.000 0.951 201 R CB -0.204 30.096 30.300 0.000 0.000 0.851 201 R HN 0.550 nan 8.270 nan 0.000 0.434 202 E N -0.580 119.658 120.200 0.065 0.000 2.058 202 E HA -0.233 4.117 4.350 0.001 0.000 0.194 202 E C 1.775 178.434 176.600 0.099 0.000 0.997 202 E CA 1.402 57.836 56.400 0.058 0.000 0.801 202 E CB -0.245 29.488 29.700 0.056 0.000 0.746 202 E HN 0.262 nan 8.360 nan 0.000 0.450 203 F N 1.263 121.237 119.950 0.040 0.000 2.069 203 F HA -0.262 4.266 4.527 0.001 0.000 0.298 203 F C 2.301 178.194 175.800 0.155 0.000 1.113 203 F CA 1.327 59.394 58.000 0.111 0.000 1.214 203 F CB -0.426 38.641 39.000 0.111 0.000 0.978 203 F HN 0.037 nan 8.300 nan 0.000 0.474 204 C N 0.916 120.333 119.300 0.195 0.000 2.413 204 C HA -0.198 4.262 4.460 0.001 0.000 0.276 204 C C 2.644 177.621 174.990 -0.022 0.000 1.248 204 C CA 1.290 60.357 59.018 0.082 0.000 1.742 204 C CB -1.495 26.320 27.740 0.125 0.000 2.017 204 C HN 0.548 nan 8.230 nan 0.000 0.481 205 N N 1.360 120.044 118.700 -0.026 0.000 2.069 205 N HA -0.117 4.624 4.740 0.001 0.000 0.191 205 N C 1.843 177.276 175.510 -0.128 0.000 1.031 205 N CA 1.834 54.846 53.050 -0.064 0.000 0.852 205 N CB -0.592 37.861 38.487 -0.057 0.000 1.018 205 N HN 0.551 nan 8.380 nan 0.000 0.423 206 A N 0.339 123.039 122.820 -0.199 0.000 2.121 206 A HA -0.116 4.205 4.320 0.001 0.000 0.218 206 A C 1.226 178.486 177.584 -0.539 0.000 1.154 206 A CA 1.106 52.933 52.037 -0.349 0.000 0.679 206 A CB -0.378 18.379 19.000 -0.405 0.000 0.795 206 A HN 0.372 nan 8.150 nan 0.000 0.458 207 H N -1.690 117.199 119.070 -0.303 0.000 2.592 207 H HA 0.275 4.832 4.556 0.001 0.000 0.279 207 H C 1.534 176.769 175.328 -0.155 0.000 1.089 207 H CA 0.409 56.291 56.048 -0.277 0.000 1.150 207 H CB 0.173 29.666 29.762 -0.449 0.000 1.575 207 H HN 0.577 nan 8.280 nan 0.000 0.547 208 G N 1.780 110.551 108.800 -0.050 0.000 2.166 208 G HA2 -0.291 3.669 3.960 0.001 0.000 0.260 208 G HA3 -0.291 3.669 3.960 0.001 0.000 0.260 208 G C 0.315 175.217 174.900 0.003 0.000 0.986 208 G CA 0.213 45.299 45.100 -0.023 0.000 0.683 208 G HN 0.376 nan 8.290 nan 0.000 0.527 209 I N 1.116 121.693 120.570 0.011 0.000 2.352 209 I HA 0.302 4.473 4.170 0.001 0.000 0.290 209 I C 0.900 177.036 176.117 0.032 0.000 1.036 209 I CA -0.816 60.503 61.300 0.031 0.000 1.336 209 I CB 1.349 39.376 38.000 0.045 0.000 1.407 209 I HN -0.138 nan 8.210 nan 0.000 0.497 210 V N 7.586 127.521 119.914 0.035 0.000 2.614 210 V HA 0.151 4.272 4.120 0.001 0.000 0.291 210 V C 0.166 176.290 176.094 0.051 0.000 1.049 210 V CA -0.333 61.985 62.300 0.029 0.000 1.038 210 V CB 1.553 33.387 31.823 0.017 0.000 0.980 210 V HN 0.500 nan 8.190 nan 0.000 0.481 211 L N 4.827 126.081 121.223 0.052 0.000 2.309 211 L HA 0.579 4.919 4.340 0.001 0.000 0.282 211 L C -0.037 176.889 176.870 0.093 0.000 1.036 211 L CA 0.113 54.997 54.840 0.074 0.000 0.806 211 L CB 1.677 43.774 42.059 0.063 0.000 1.220 211 L HN 0.675 nan 8.230 nan 0.000 0.429 212 T N 4.399 119.025 114.554 0.120 0.000 2.792 212 T HA 0.588 4.938 4.350 0.001 0.000 0.280 212 T C -0.279 174.523 174.700 0.170 0.000 0.990 212 T CA -0.408 61.786 62.100 0.157 0.000 0.960 212 T CB 1.504 70.480 68.868 0.181 0.000 0.939 212 T HN 0.706 nan 8.240 nan 0.000 0.439 213 A N 4.149 127.088 122.820 0.198 0.000 2.309 213 A HA 0.715 5.036 4.320 0.001 0.000 0.290 213 A C -0.122 177.599 177.584 0.229 0.000 1.206 213 A CA -0.718 51.411 52.037 0.154 0.000 0.850 213 A CB -0.343 18.764 19.000 0.179 0.000 1.118 213 A HN 0.840 nan 8.150 nan 0.000 0.523 214 F N 0.844 120.887 119.950 0.155 0.000 2.450 214 F HA 0.626 5.153 4.527 0.001 0.000 0.328 214 F C 0.780 176.656 175.800 0.127 0.000 1.068 214 F CA -0.424 57.657 58.000 0.134 0.000 1.007 214 F CB 0.950 40.027 39.000 0.129 0.000 1.251 214 F HN 0.532 nan 8.300 nan 0.000 0.492 215 S N 1.144 117.124 115.700 0.467 0.000 3.549 215 S HA -0.123 4.347 4.470 0.001 0.000 0.366 215 S C -1.470 173.233 174.600 0.173 0.000 1.012 215 S CA 0.602 58.981 58.200 0.299 0.000 1.141 215 S CB -1.542 61.891 63.200 0.388 0.000 0.910 215 S HN 0.811 nan 8.310 nan 0.000 0.471 216 P HA 0.014 nan 4.420 nan 0.000 0.226 216 P C 0.722 178.060 177.300 0.063 0.000 1.153 216 P CA 0.927 64.090 63.100 0.104 0.000 0.777 216 P CB -0.048 31.725 31.700 0.122 0.000 0.794 217 V N -0.799 119.155 119.914 0.067 0.000 3.214 217 V HA 0.264 4.385 4.120 0.001 0.000 0.330 217 V C 0.829 176.945 176.094 0.037 0.000 1.403 217 V CA -0.454 61.869 62.300 0.039 0.000 1.143 217 V CB -1.113 30.730 31.823 0.035 0.000 1.098 217 V HN 0.043 nan 8.190 nan 0.000 0.463 218 R N 1.241 121.775 120.500 0.058 0.000 3.416 218 R HA -0.239 4.101 4.340 0.001 0.000 0.263 218 R C 0.528 176.858 176.300 0.050 0.000 1.053 218 R CA 0.733 56.867 56.100 0.057 0.000 0.705 218 R CB -1.786 28.533 30.300 0.033 0.000 1.124 218 R HN 0.592 nan 8.270 nan 0.000 0.444 219 K N -1.879 118.553 120.400 0.053 0.000 3.088 219 K HA -0.277 4.043 4.320 0.001 0.000 0.273 219 K C 1.096 177.694 176.600 -0.003 0.000 1.111 219 K CA 0.772 57.075 56.287 0.026 0.000 0.803 219 K CB -1.548 30.978 32.500 0.043 0.000 1.226 219 K HN 0.843 nan 8.250 nan 0.000 0.485 220 G N 0.122 108.921 108.800 -0.001 0.000 2.672 220 G HA2 -0.396 3.564 3.960 0.001 0.000 0.324 220 G HA3 -0.396 3.564 3.960 0.001 0.000 0.324 220 G C 0.589 175.478 174.900 -0.018 0.000 1.286 220 G CA 1.153 46.245 45.100 -0.014 0.000 1.004 220 G HN 0.924 nan 8.290 nan 0.000 0.548 221 A N -0.196 122.603 122.820 -0.036 0.000 2.465 221 A HA 0.615 4.936 4.320 0.001 0.000 0.255 221 A C 2.080 179.627 177.584 -0.061 0.000 1.274 221 A CA 1.443 53.458 52.037 -0.037 0.000 0.920 221 A CB -0.150 18.827 19.000 -0.038 0.000 1.033 221 A HN 1.900 nan 8.150 nan 0.000 0.516 222 S N -0.340 115.312 115.700 -0.080 0.000 2.555 222 S HA 0.052 4.523 4.470 0.001 0.000 0.230 222 S C 0.996 175.574 174.600 -0.037 0.000 0.978 222 S CA 0.320 58.433 58.200 -0.146 0.000 0.934 222 S CB -0.150 62.948 63.200 -0.169 0.000 0.766 222 S HN 0.495 nan 8.310 nan 0.000 0.533 223 R N 1.128 121.645 120.500 0.028 0.000 2.772 223 R HA 0.407 4.747 4.340 0.001 0.000 0.358 223 R C 0.956 177.293 176.300 0.061 0.000 1.143 223 R CA 0.144 56.299 56.100 0.092 0.000 1.153 223 R CB 0.512 30.871 30.300 0.099 0.000 1.329 223 R HN 0.447 nan 8.270 nan 0.000 0.615 224 G N 2.314 111.141 108.800 0.045 0.000 2.569 224 G HA2 -0.294 3.666 3.960 0.001 0.000 0.259 224 G HA3 -0.294 3.666 3.960 0.001 0.000 0.259 224 G C -2.241 172.669 174.900 0.017 0.000 1.263 224 G CA -0.970 44.149 45.100 0.031 0.000 0.928 224 G HN 0.231 nan 8.290 nan 0.000 0.572 225 P HA 0.175 nan 4.420 nan 0.000 0.262 225 P C -0.336 176.968 177.300 0.006 0.000 1.182 225 P CA 0.236 63.340 63.100 0.007 0.000 0.761 225 P CB 0.388 32.091 31.700 0.006 0.000 0.795 226 N N 2.857 121.558 118.700 0.001 0.000 2.469 226 N HA 0.019 4.760 4.740 0.001 0.000 0.253 226 N C 0.984 176.492 175.510 -0.004 0.000 0.970 226 N CA -0.337 52.713 53.050 0.000 0.000 0.940 226 N CB 0.882 39.368 38.487 -0.002 0.000 1.128 226 N HN 0.455 nan 8.380 nan 0.000 0.503 227 E N 2.259 122.456 120.200 -0.004 0.000 2.409 227 E HA -0.079 4.271 4.350 0.001 0.000 0.198 227 E C 0.524 177.114 176.600 -0.017 0.000 1.024 227 E CA 0.746 57.141 56.400 -0.009 0.000 0.861 227 E CB 0.240 29.937 29.700 -0.006 0.000 0.788 227 E HN 0.272 nan 8.360 nan 0.000 0.521 228 V N 0.980 120.883 119.914 -0.018 0.000 2.426 228 V HA -0.131 3.990 4.120 0.001 0.000 0.242 228 V C 2.285 178.360 176.094 -0.030 0.000 1.036 228 V CA 1.175 63.456 62.300 -0.032 0.000 1.044 228 V CB -0.072 31.731 31.823 -0.033 0.000 0.688 228 V HN 0.329 nan 8.190 nan 0.000 0.462 229 M N -0.206 119.382 119.600 -0.020 0.000 2.296 229 M HA -0.093 4.387 4.480 0.001 0.000 0.265 229 M C 1.769 178.058 176.300 -0.018 0.000 1.064 229 M CA 1.441 56.731 55.300 -0.018 0.000 1.109 229 M CB -1.047 31.546 32.600 -0.013 0.000 1.396 229 M HN 0.432 nan 8.290 nan 0.000 0.430 230 E N -0.116 120.074 120.200 -0.016 0.000 2.479 230 E HA 0.028 4.379 4.350 0.001 0.000 0.193 230 E C 0.306 176.896 176.600 -0.018 0.000 1.049 230 E CA -0.253 56.139 56.400 -0.015 0.000 0.870 230 E CB -0.209 29.484 29.700 -0.011 0.000 0.944 230 E HN 0.510 nan 8.360 nan 0.000 0.492 231 N N 1.800 120.486 118.700 -0.023 0.000 2.416 231 N HA -0.056 4.684 4.740 0.001 0.000 0.265 231 N C 0.430 175.925 175.510 -0.025 0.000 1.195 231 N CA -0.228 52.806 53.050 -0.027 0.000 0.943 231 N CB 0.602 39.066 38.487 -0.040 0.000 1.115 231 N HN -0.058 nan 8.380 nan 0.000 0.481 232 D N 3.266 123.653 120.400 -0.021 0.000 2.178 232 D HA -0.204 4.437 4.640 0.001 0.000 0.201 232 D C 1.742 178.030 176.300 -0.019 0.000 0.980 232 D CA 0.896 54.886 54.000 -0.018 0.000 0.842 232 D CB 0.029 40.821 40.800 -0.015 0.000 0.948 232 D HN 0.653 nan 8.370 nan 0.000 0.472 233 M N 0.664 120.250 119.600 -0.023 0.000 2.086 233 M HA -0.119 4.362 4.480 0.001 0.000 0.261 233 M C 2.057 178.342 176.300 -0.025 0.000 1.067 233 M CA 1.129 56.415 55.300 -0.024 0.000 1.116 233 M CB -0.506 32.075 32.600 -0.030 0.000 1.348 233 M HN -0.005 nan 8.290 nan 0.000 0.407 234 L N -0.120 121.082 121.223 -0.035 0.000 2.093 234 L HA -0.218 4.122 4.340 0.001 0.000 0.208 234 L C 2.413 179.272 176.870 -0.017 0.000 1.085 234 L CA 1.084 55.903 54.840 -0.036 0.000 0.755 234 L CB -0.615 41.411 42.059 -0.055 0.000 0.904 234 L HN 0.301 nan 8.230 nan 0.000 0.435 235 K N 0.055 120.443 120.400 -0.019 0.000 2.097 235 K HA -0.183 4.138 4.320 0.001 0.000 0.206 235 K C 1.956 178.549 176.600 -0.011 0.000 1.049 235 K CA 1.272 57.550 56.287 -0.015 0.000 0.933 235 K CB -0.048 32.442 32.500 -0.017 0.000 0.717 235 K HN 0.387 nan 8.250 nan 0.000 0.442 236 E N 0.706 120.900 120.200 -0.010 0.000 2.072 236 E HA -0.141 4.209 4.350 0.001 0.000 0.191 236 E C 2.058 178.660 176.600 0.003 0.000 0.985 236 E CA 0.889 57.283 56.400 -0.009 0.000 0.801 236 E CB -0.047 29.647 29.700 -0.010 0.000 0.750 236 E HN 0.277 nan 8.360 nan 0.000 0.452 237 I N 1.109 121.693 120.570 0.024 0.000 2.226 237 I HA -0.262 3.909 4.170 0.001 0.000 0.245 237 I C 2.579 178.773 176.117 0.129 0.000 1.100 237 I CA 0.882 62.233 61.300 0.085 0.000 1.374 237 I CB -0.327 37.728 38.000 0.091 0.000 1.057 237 I HN 0.078 nan 8.210 nan 0.000 0.413 238 A N 0.706 123.562 122.820 0.059 0.000 1.877 238 A HA -0.249 4.071 4.320 0.001 0.000 0.216 238 A C 1.925 179.506 177.584 -0.005 0.000 1.186 238 A CA 2.175 54.228 52.037 0.026 0.000 0.620 238 A CB -0.662 18.333 19.000 -0.008 0.000 0.822 238 A HN 0.336 nan 8.150 nan 0.000 0.443 239 D N 0.075 120.464 120.400 -0.017 0.000 2.144 239 D HA -0.047 4.593 4.640 0.001 0.000 0.199 239 D C 2.143 178.410 176.300 -0.056 0.000 0.984 239 D CA 1.461 55.438 54.000 -0.038 0.000 0.834 239 D CB -0.412 40.368 40.800 -0.033 0.000 0.955 239 D HN 0.441 nan 8.370 nan 0.000 0.465 240 A N 0.268 123.050 122.820 -0.062 0.000 1.933 240 A HA -0.182 4.139 4.320 0.001 0.000 0.218 240 A C 1.775 179.229 177.584 -0.217 0.000 1.175 240 A CA 1.209 53.162 52.037 -0.140 0.000 0.628 240 A CB -0.578 18.316 19.000 -0.177 0.000 0.814 240 A HN 0.338 nan 8.150 nan 0.000 0.444 241 H N -1.504 117.501 119.070 -0.107 0.000 2.563 241 H HA 0.199 4.756 4.556 0.001 0.000 0.264 241 H C 1.598 176.758 175.328 -0.280 0.000 0.957 241 H CA 0.690 56.624 56.048 -0.191 0.000 1.173 241 H CB 0.167 29.768 29.762 -0.269 0.000 1.420 241 H HN 0.629 nan 8.280 nan 0.000 0.551 242 G N 1.619 110.350 108.800 -0.116 0.000 2.160 242 G HA2 -0.231 3.730 3.960 0.001 0.000 0.244 242 G HA3 -0.231 3.730 3.960 0.001 0.000 0.244 242 G C 0.132 174.907 174.900 -0.209 0.000 1.022 242 G CA 0.179 45.193 45.100 -0.144 0.000 0.741 242 G HN 0.184 nan 8.290 nan 0.000 0.508 243 K N -0.139 120.119 120.400 -0.238 0.000 2.316 243 K HA 0.784 5.105 4.320 0.001 0.000 0.234 243 K C 0.625 177.147 176.600 -0.129 0.000 1.054 243 K CA -0.058 56.065 56.287 -0.273 0.000 0.879 243 K CB 1.231 33.407 32.500 -0.541 0.000 1.252 243 K HN 0.584 nan 8.250 nan 0.000 0.471 244 S N -1.174 114.477 115.700 -0.082 0.000 2.646 244 S HA 0.208 4.678 4.470 0.001 0.000 0.276 244 S C 1.290 175.884 174.600 -0.011 0.000 1.222 244 S CA -0.793 57.386 58.200 -0.034 0.000 1.014 244 S CB 1.105 64.297 63.200 -0.014 0.000 0.991 244 S HN 0.212 nan 8.310 nan 0.000 0.533 245 V N 1.689 121.598 119.914 -0.009 0.000 2.594 245 V HA -0.150 3.970 4.120 0.001 0.000 0.253 245 V C 2.834 178.931 176.094 0.004 0.000 1.069 245 V CA 2.224 64.521 62.300 -0.005 0.000 1.082 245 V CB -1.739 30.075 31.823 -0.016 0.000 0.680 245 V HN 1.000 nan 8.190 nan 0.000 0.469 246 A N -0.739 122.087 122.820 0.010 0.000 1.898 246 A HA -0.263 4.057 4.320 0.001 0.000 0.216 246 A C 2.193 179.798 177.584 0.035 0.000 1.181 246 A CA 1.767 53.815 52.037 0.018 0.000 0.620 246 A CB -0.403 18.612 19.000 0.024 0.000 0.819 246 A HN 0.591 nan 8.150 nan 0.000 0.442 247 Q N -0.655 119.186 119.800 0.069 0.000 2.119 247 Q HA -0.094 4.246 4.340 0.001 0.000 0.201 247 Q C 1.980 178.118 176.000 0.229 0.000 0.972 247 Q CA 1.128 57.026 55.803 0.159 0.000 0.847 247 Q CB -0.224 28.640 28.738 0.211 0.000 0.903 247 Q HN 0.585 nan 8.270 nan 0.000 0.433 248 I N 0.533 121.210 120.570 0.179 0.000 2.208 248 I HA -0.248 3.922 4.170 0.001 0.000 0.245 248 I C 2.168 178.330 176.117 0.075 0.000 1.097 248 I CA 1.297 62.698 61.300 0.169 0.000 1.363 248 I CB -1.196 36.848 38.000 0.072 0.000 1.051 248 I HN 0.113 nan 8.210 nan 0.000 0.413 249 S N 1.171 116.882 115.700 0.019 0.000 2.353 249 S HA -0.136 4.335 4.470 0.001 0.000 0.222 249 S C 2.114 176.678 174.600 -0.059 0.000 1.035 249 S CA 1.258 59.451 58.200 -0.010 0.000 1.025 249 S CB -0.461 62.720 63.200 -0.031 0.000 0.902 249 S HN 0.373 nan 8.310 nan 0.000 0.440 250 L N 0.812 121.937 121.223 -0.165 0.000 2.083 250 L HA -0.078 4.262 4.340 0.001 0.000 0.209 250 L C 2.674 179.267 176.870 -0.463 0.000 1.083 250 L CA 1.211 55.767 54.840 -0.473 0.000 0.752 250 L CB -0.471 41.397 42.059 -0.317 0.000 0.899 250 L HN 0.200 nan 8.230 nan 0.000 0.433 251 R N -0.119 120.225 120.500 -0.260 0.000 2.092 251 R HA -0.226 4.114 4.340 0.001 0.000 0.231 251 R C 2.047 178.278 176.300 -0.115 0.000 1.119 251 R CA 1.510 57.425 56.100 -0.309 0.000 0.970 251 R CB -0.815 29.144 30.300 -0.568 0.000 0.864 251 R HN 0.411 nan 8.270 nan 0.000 0.440 252 W N 0.445 121.611 121.300 -0.223 0.000 2.355 252 W HA -0.102 4.558 4.660 0.001 0.000 0.309 252 W C 1.474 177.907 176.519 -0.144 0.000 1.206 252 W CA 1.636 58.870 57.345 -0.185 0.000 1.284 252 W CB -0.291 29.043 29.460 -0.210 0.000 1.145 252 W HN 0.102 nan 8.180 nan 0.000 0.502 253 L N -0.638 120.517 121.223 -0.114 0.000 2.042 253 L HA -0.271 4.070 4.340 0.001 0.000 0.210 253 L C 2.482 179.243 176.870 -0.182 0.000 1.076 253 L CA 1.940 56.624 54.840 -0.261 0.000 0.749 253 L CB -1.395 40.452 42.059 -0.354 0.000 0.893 253 L HN 0.118 nan 8.230 nan 0.000 0.432 254 Y N 1.089 121.265 120.300 -0.207 0.000 2.165 254 Y HA -0.277 4.274 4.550 0.001 0.000 0.286 254 Y C 2.442 178.308 175.900 -0.056 0.000 1.155 254 Y CA 1.760 59.916 58.100 0.095 0.000 1.164 254 Y CB -0.027 38.526 38.460 0.154 0.000 0.978 254 Y HN 0.189 nan 8.280 nan 0.000 0.513 255 E N -0.445 119.589 120.200 -0.276 0.000 2.338 255 E HA -0.170 4.180 4.350 0.001 0.000 0.197 255 E C 1.610 177.970 176.600 -0.400 0.000 1.007 255 E CA 0.535 56.727 56.400 -0.348 0.000 0.849 255 E CB 0.003 29.625 29.700 -0.130 0.000 0.774 255 E HN 0.570 nan 8.360 nan 0.000 0.506 256 Q N -0.582 118.916 119.800 -0.503 0.000 2.403 256 Q HA 0.055 4.395 4.340 0.001 0.000 0.203 256 Q C 1.139 176.956 176.000 -0.306 0.000 0.932 256 Q CA 0.660 56.163 55.803 -0.500 0.000 0.945 256 Q CB 0.988 29.255 28.738 -0.785 0.000 1.045 256 Q HN 0.406 nan 8.270 nan 0.000 0.511 257 G N 0.828 109.460 108.800 -0.280 0.000 2.143 257 G HA2 -0.265 3.696 3.960 0.001 0.000 0.248 257 G HA3 -0.265 3.696 3.960 0.001 0.000 0.248 257 G C 0.358 175.204 174.900 -0.090 0.000 0.991 257 G CA 0.470 45.452 45.100 -0.197 0.000 0.689 257 G HN 0.352 nan 8.290 nan 0.000 0.522 258 V N -2.361 117.537 119.914 -0.025 0.000 3.193 258 V HA 0.995 5.116 4.120 0.001 0.000 0.320 258 V C 0.582 176.802 176.094 0.211 0.000 1.112 258 V CA 0.125 62.468 62.300 0.071 0.000 1.026 258 V CB 1.589 33.457 31.823 0.075 0.000 1.128 258 V HN 1.102 nan 8.190 nan 0.000 0.452 259 T N -0.230 114.429 114.554 0.176 0.000 2.952 259 T HA 0.875 5.225 4.350 0.001 0.000 0.286 259 T C -0.738 174.111 174.700 0.248 0.000 1.024 259 T CA -0.487 61.658 62.100 0.075 0.000 1.029 259 T CB 1.508 70.364 68.868 -0.020 0.000 1.094 259 T HN 1.422 nan 8.240 nan 0.000 0.515 260 F N -1.140 118.861 119.950 0.086 0.000 2.641 260 F HA 0.608 5.135 4.527 0.001 0.000 0.308 260 F C -0.630 175.180 175.800 0.017 0.000 1.105 260 F CA -1.728 56.315 58.000 0.071 0.000 0.964 260 F CB 1.417 40.466 39.000 0.081 0.000 1.294 260 F HN 0.489 nan 8.300 nan 0.000 0.442 261 V N -0.375 119.640 119.914 0.168 0.000 2.454 261 V HA 0.480 4.601 4.120 0.001 0.000 0.255 261 V C -2.694 173.467 176.094 0.112 0.000 1.009 261 V CA -1.652 60.666 62.300 0.030 0.000 1.149 261 V CB -0.150 31.652 31.823 -0.035 0.000 1.418 261 V HN 0.653 nan 8.190 nan 0.000 0.567 262 P HA 0.134 nan 4.420 nan 0.000 0.267 262 P C -0.552 176.791 177.300 0.071 0.000 1.200 262 P CA 0.299 63.485 63.100 0.143 0.000 0.772 262 P CB 1.274 33.087 31.700 0.189 0.000 0.855 263 K N 1.947 122.355 120.400 0.013 0.000 2.206 263 K HA 0.463 4.783 4.320 0.001 0.000 0.264 263 K C -1.224 175.326 176.600 -0.084 0.000 0.967 263 K CA -0.516 55.734 56.287 -0.061 0.000 0.844 263 K CB 0.907 33.310 32.500 -0.161 0.000 1.099 263 K HN 0.461 nan 8.250 nan 0.000 0.441 264 S N 4.641 120.318 115.700 -0.038 0.000 2.626 264 S HA 0.377 4.847 4.470 0.001 0.000 0.275 264 S C -1.115 173.613 174.600 0.214 0.000 1.175 264 S CA -0.522 57.682 58.200 0.007 0.000 0.982 264 S CB 0.339 63.569 63.200 0.050 0.000 1.093 264 S HN 0.481 nan 8.310 nan 0.000 0.472 265 Y N 2.052 122.329 120.300 -0.038 0.000 2.571 265 Y HA 0.337 4.887 4.550 0.001 0.000 0.275 265 Y C 0.616 176.505 175.900 -0.019 0.000 1.179 265 Y CA -1.090 56.989 58.100 -0.035 0.000 1.242 265 Y CB -0.286 38.155 38.460 -0.033 0.000 1.126 265 Y HN 0.666 nan 8.280 nan 0.000 0.524 266 D N 0.409 120.891 120.400 0.137 0.000 2.232 266 D HA 0.126 4.766 4.640 0.001 0.000 0.242 266 D C 1.317 177.663 176.300 0.078 0.000 1.093 266 D CA -0.104 53.946 54.000 0.083 0.000 0.845 266 D CB 1.121 41.954 40.800 0.054 0.000 1.124 266 D HN -0.027 nan 8.370 nan 0.000 0.467 267 K N 2.694 123.132 120.400 0.063 0.000 2.089 267 K HA -0.280 4.040 4.320 0.001 0.000 0.210 267 K C 1.369 178.014 176.600 0.075 0.000 1.048 267 K CA 1.536 57.862 56.287 0.065 0.000 0.926 267 K CB 0.159 32.688 32.500 0.048 0.000 0.714 267 K HN 0.438 nan 8.250 nan 0.000 0.448 268 E N 0.559 120.796 120.200 0.061 0.000 2.051 268 E HA -0.082 4.268 4.350 0.001 0.000 0.189 268 E C 1.936 178.578 176.600 0.071 0.000 0.979 268 E CA 1.350 57.786 56.400 0.059 0.000 0.803 268 E CB 0.056 29.780 29.700 0.041 0.000 0.761 268 E HN 0.242 nan 8.360 nan 0.000 0.451 269 R N 0.059 120.600 120.500 0.067 0.000 2.096 269 R HA -0.081 4.259 4.340 0.001 0.000 0.235 269 R C 2.610 178.978 176.300 0.113 0.000 1.127 269 R CA 1.769 57.913 56.100 0.073 0.000 0.968 269 R CB -0.559 29.773 30.300 0.053 0.000 0.861 269 R HN 0.430 nan 8.270 nan 0.000 0.440 270 M N -0.358 119.323 119.600 0.134 0.000 2.296 270 M HA -0.092 4.388 4.480 0.001 0.000 0.265 270 M C 1.765 178.249 176.300 0.308 0.000 1.064 270 M CA 1.684 57.111 55.300 0.212 0.000 1.109 270 M CB -0.382 32.299 32.600 0.135 0.000 1.396 270 M HN 0.010 nan 8.290 nan 0.000 0.430 271 N N 0.652 119.475 118.700 0.204 0.000 2.250 271 N HA -0.134 4.607 4.740 0.001 0.000 0.181 271 N C 1.682 177.266 175.510 0.123 0.000 1.017 271 N CA 1.302 54.452 53.050 0.167 0.000 0.866 271 N CB -0.033 38.526 38.487 0.119 0.000 0.985 271 N HN 0.629 nan 8.380 nan 0.000 0.429 272 Q N 0.254 120.120 119.800 0.109 0.000 2.170 272 Q HA -0.042 4.299 4.340 0.001 0.000 0.203 272 Q C 1.239 177.298 176.000 0.097 0.000 0.976 272 Q CA 1.050 56.906 55.803 0.089 0.000 0.858 272 Q CB -0.040 28.739 28.738 0.068 0.000 0.907 272 Q HN 0.344 nan 8.270 nan 0.000 0.433 273 N N 0.198 118.975 118.700 0.129 0.000 2.453 273 N HA -0.073 4.667 4.740 0.001 0.000 0.183 273 N C 1.298 176.856 175.510 0.081 0.000 1.041 273 N CA 0.874 54.007 53.050 0.138 0.000 0.900 273 N CB 0.103 38.727 38.487 0.228 0.000 0.961 273 N HN 0.279 nan 8.380 nan 0.000 0.443 274 L N -0.234 121.015 121.223 0.043 0.000 2.463 274 L HA 0.159 4.500 4.340 0.001 0.000 0.219 274 L C 0.519 177.378 176.870 -0.018 0.000 1.088 274 L CA 0.083 54.908 54.840 -0.026 0.000 0.849 274 L CB 0.177 42.177 42.059 -0.098 0.000 1.012 274 L HN -0.119 nan 8.230 nan 0.000 0.468 275 R N 2.177 122.691 120.500 0.024 0.000 4.556 275 R HA 0.180 4.520 4.340 0.001 0.000 0.197 275 R C 0.560 176.937 176.300 0.128 0.000 1.791 275 R CA 0.240 56.392 56.100 0.087 0.000 1.526 275 R CB -0.553 29.823 30.300 0.126 0.000 1.410 275 R HN 0.468 nan 8.270 nan 0.000 0.826 276 I N -4.245 116.132 120.570 -0.323 0.000 3.966 276 I HA 0.285 4.455 4.170 0.001 0.000 0.324 276 I C -0.230 175.139 176.117 -1.246 0.000 1.517 276 I CA -0.196 60.672 61.300 -0.719 0.000 1.117 276 I CB 0.256 37.771 38.000 -0.808 0.000 1.190 276 I HN -0.138 nan 8.210 nan 0.000 0.466 277 F N 1.770 121.508 119.950 -0.354 0.000 2.706 277 F HA 0.202 4.729 4.527 0.001 0.000 0.308 277 F C 1.218 176.898 175.800 -0.200 0.000 1.095 277 F CA -0.399 57.386 58.000 -0.359 0.000 1.244 277 F CB 0.181 39.000 39.000 -0.302 0.000 1.063 277 F HN 0.184 nan 8.300 nan 0.000 0.582 278 D N -0.587 119.844 120.400 0.051 0.000 2.463 278 D HA 0.036 4.677 4.640 0.001 0.000 0.224 278 D C -0.155 176.312 176.300 0.278 0.000 1.174 278 D CA -0.137 53.962 54.000 0.165 0.000 0.829 278 D CB -0.427 40.492 40.800 0.198 0.000 0.993 278 D HN 0.320 nan 8.370 nan 0.000 0.497 279 W N -0.030 121.292 121.300 0.037 0.000 3.066 279 W HA 0.568 5.229 4.660 0.001 0.000 0.330 279 W C -1.369 175.168 176.519 0.031 0.000 1.253 279 W CA -1.135 56.235 57.345 0.041 0.000 1.187 279 W CB 0.378 29.855 29.460 0.029 0.000 1.434 279 W HN -0.072 nan 8.180 nan 0.000 0.572 280 S N 0.456 116.295 115.700 0.232 0.000 2.618 280 S HA 0.772 5.242 4.470 0.001 0.000 0.277 280 S C -0.947 173.776 174.600 0.204 0.000 1.138 280 S CA -0.981 57.256 58.200 0.062 0.000 0.844 280 S CB 2.172 65.419 63.200 0.078 0.000 1.127 280 S HN 0.515 nan 8.310 nan 0.000 0.474 281 L N 1.785 123.096 121.223 0.148 0.000 2.456 281 L HA 0.529 4.870 4.340 0.001 0.000 0.257 281 L C 1.058 178.130 176.870 0.337 0.000 1.162 281 L CA -0.629 54.359 54.840 0.248 0.000 0.808 281 L CB 1.088 43.289 42.059 0.238 0.000 1.136 281 L HN 1.004 nan 8.230 nan 0.000 0.466 282 T N -2.858 111.919 114.554 0.372 0.000 2.927 282 T HA 0.268 4.618 4.350 0.001 0.000 0.281 282 T C 0.763 175.631 174.700 0.280 0.000 0.998 282 T CA -0.868 61.393 62.100 0.268 0.000 1.019 282 T CB 1.416 70.410 68.868 0.209 0.000 1.061 282 T HN 0.501 nan 8.240 nan 0.000 0.518 283 K N 0.135 120.631 120.400 0.161 0.000 2.147 283 K HA -0.147 4.173 4.320 0.001 0.000 0.205 283 K C 2.200 178.902 176.600 0.171 0.000 1.049 283 K CA 1.552 57.913 56.287 0.123 0.000 0.936 283 K CB -0.104 32.426 32.500 0.049 0.000 0.722 283 K HN 0.834 nan 8.250 nan 0.000 0.446 284 E N 1.191 121.478 120.200 0.144 0.000 2.077 284 E HA -0.215 4.135 4.350 0.001 0.000 0.193 284 E C 1.282 177.965 176.600 0.138 0.000 0.989 284 E CA 1.382 57.852 56.400 0.117 0.000 0.800 284 E CB 0.147 29.898 29.700 0.085 0.000 0.746 284 E HN 0.200 nan 8.360 nan 0.000 0.452 285 D N -0.170 120.341 120.400 0.185 0.000 2.123 285 D HA -0.174 4.467 4.640 0.001 0.000 0.196 285 D C 1.829 178.191 176.300 0.103 0.000 0.992 285 D CA 1.301 55.389 54.000 0.146 0.000 0.833 285 D CB -0.513 40.405 40.800 0.197 0.000 0.954 285 D HN 0.383 nan 8.370 nan 0.000 0.455 286 H N 0.906 120.063 119.070 0.143 0.000 2.387 286 H HA -0.021 4.536 4.556 0.001 0.000 0.299 286 H C 1.999 177.393 175.328 0.109 0.000 1.090 286 H CA 1.218 57.374 56.048 0.180 0.000 1.332 286 H CB 0.041 29.915 29.762 0.186 0.000 1.386 286 H HN 0.302 nan 8.280 nan 0.000 0.516 287 E N 0.425 120.737 120.200 0.187 0.000 2.106 287 E HA -0.135 4.215 4.350 0.001 0.000 0.192 287 E C 1.887 178.517 176.600 0.051 0.000 0.984 287 E CA 0.830 57.294 56.400 0.105 0.000 0.806 287 E CB 0.077 29.826 29.700 0.081 0.000 0.750 287 E HN 0.466 nan 8.360 nan 0.000 0.458 288 K N 0.658 121.078 120.400 0.034 0.000 2.031 288 K HA -0.050 4.270 4.320 0.001 0.000 0.205 288 K C 2.198 178.762 176.600 -0.061 0.000 1.049 288 K CA 0.889 57.171 56.287 -0.009 0.000 0.939 288 K CB -0.091 32.405 32.500 -0.007 0.000 0.717 288 K HN 0.077 nan 8.250 nan 0.000 0.438 289 I N 1.312 121.817 120.570 -0.109 0.000 2.335 289 I HA -0.272 3.899 4.170 0.001 0.000 0.251 289 I C 2.356 178.342 176.117 -0.219 0.000 1.129 289 I CA 0.953 62.096 61.300 -0.261 0.000 1.402 289 I CB -0.346 37.354 38.000 -0.499 0.000 1.069 289 I HN 0.163 nan 8.210 nan 0.000 0.424 290 A N -0.090 122.686 122.820 -0.074 0.000 2.125 290 A HA -0.205 4.116 4.320 0.001 0.000 0.219 290 A C 2.092 179.654 177.584 -0.037 0.000 1.156 290 A CA 1.319 53.347 52.037 -0.014 0.000 0.671 290 A CB -0.396 18.644 19.000 0.067 0.000 0.794 290 A HN 0.536 nan 8.150 nan 0.000 0.459 291 Q N -0.662 119.110 119.800 -0.047 0.000 2.319 291 Q HA 0.291 4.632 4.340 0.001 0.000 0.202 291 Q C -0.314 175.656 176.000 -0.050 0.000 0.896 291 Q CA -0.351 55.431 55.803 -0.036 0.000 0.942 291 Q CB 0.263 28.988 28.738 -0.021 0.000 1.083 291 Q HN 0.645 nan 8.270 nan 0.000 0.510 292 I N 2.574 123.093 120.570 -0.085 0.000 2.683 292 I HA -0.080 4.091 4.170 0.001 0.000 0.286 292 I C 0.766 176.855 176.117 -0.047 0.000 1.175 292 I CA 0.008 61.258 61.300 -0.082 0.000 1.429 292 I CB 0.226 38.143 38.000 -0.138 0.000 1.371 292 I HN -0.002 nan 8.210 nan 0.000 0.569 293 K N 7.468 127.855 120.400 -0.021 0.000 2.451 293 K HA 0.010 4.331 4.320 0.001 0.000 0.280 293 K C -0.546 176.081 176.600 0.045 0.000 1.020 293 K CA -0.075 56.219 56.287 0.011 0.000 1.008 293 K CB 0.669 33.177 32.500 0.014 0.000 0.917 293 K HN 0.465 nan 8.250 nan 0.000 0.478 294 Q N 3.335 123.189 119.800 0.089 0.000 2.274 294 Q HA 0.218 4.558 4.340 0.001 0.000 0.256 294 Q C -0.566 175.631 176.000 0.329 0.000 0.927 294 Q CA -0.140 55.795 55.803 0.220 0.000 0.939 294 Q CB 0.976 29.807 28.738 0.155 0.000 1.201 294 Q HN 0.679 nan 8.270 nan 0.000 0.426 295 N N 1.795 120.701 118.700 0.344 0.000 2.519 295 N HA 0.149 4.889 4.740 0.001 0.000 0.291 295 N C -1.085 174.238 175.510 -0.312 0.000 1.107 295 N CA -0.354 52.725 53.050 0.049 0.000 0.904 295 N CB 1.678 40.167 38.487 0.004 0.000 1.500 295 N HN 0.376 nan 8.380 nan 0.000 0.510 296 R N 3.455 123.324 120.500 -1.052 0.000 2.401 296 R HA 0.057 4.397 4.340 0.001 0.000 0.299 296 R C 0.851 176.792 176.300 -0.598 0.000 1.064 296 R CA -0.238 54.962 56.100 -1.500 0.000 1.000 296 R CB 0.780 30.032 30.300 -1.747 0.000 0.973 296 R HN 0.624 nan 8.270 nan 0.000 0.438 297 L N 5.833 126.816 121.223 -0.401 0.000 2.127 297 L HA 0.154 4.495 4.340 0.001 0.000 0.203 297 L C 0.302 177.154 176.870 -0.031 0.000 1.080 297 L CA 1.305 56.064 54.840 -0.135 0.000 0.768 297 L CB 0.265 42.304 42.059 -0.034 0.000 0.924 297 L HN 0.548 nan 8.230 nan 0.000 0.444 298 I N 2.692 123.277 120.570 0.026 0.000 2.307 298 I HA 0.325 4.495 4.170 0.001 0.000 0.289 298 I C -2.049 174.239 176.117 0.284 0.000 1.021 298 I CA -2.227 59.210 61.300 0.228 0.000 1.224 298 I CB 0.219 38.509 38.000 0.484 0.000 1.376 298 I HN 0.137 nan 8.210 nan 0.000 0.470 299 P HA 0.258 nan 4.420 nan 0.000 0.302 299 P C 0.269 177.727 177.300 0.262 0.000 1.307 299 P CA -0.221 63.034 63.100 0.259 0.000 0.754 299 P CB 0.909 32.666 31.700 0.094 0.000 1.298 300 G N -0.030 108.784 108.800 0.024 0.000 2.716 300 G HA2 0.193 4.154 3.960 0.001 0.000 0.251 300 G HA3 0.193 4.154 3.960 0.001 0.000 0.251 300 G C -1.569 173.049 174.900 -0.471 0.000 1.224 300 G CA -0.753 44.118 45.100 -0.381 0.000 0.891 300 G HN 0.436 nan 8.290 nan 0.000 0.561 301 P HA 0.101 nan 4.420 nan 0.000 0.257 301 P C 0.582 177.552 177.300 -0.550 0.000 1.281 301 P CA 0.283 63.052 63.100 -0.550 0.000 0.826 301 P CB 0.095 31.426 31.700 -0.616 0.000 1.237 302 T N -2.272 112.002 114.554 -0.467 0.000 2.936 302 T HA 0.521 4.871 4.350 0.001 0.000 0.282 302 T C -0.532 173.989 174.700 -0.300 0.000 1.003 302 T CA -0.773 61.103 62.100 -0.373 0.000 1.005 302 T CB 2.211 70.893 68.868 -0.309 0.000 1.097 302 T HN -0.114 nan 8.240 nan 0.000 0.532 303 K N 1.888 122.136 120.400 -0.253 0.000 2.601 303 K HA 0.480 4.801 4.320 0.001 0.000 0.249 303 K C -2.949 173.561 176.600 -0.150 0.000 0.966 303 K CA -1.861 54.309 56.287 -0.194 0.000 0.827 303 K CB 1.722 34.101 32.500 -0.203 0.000 1.178 303 K HN 0.398 nan 8.250 nan 0.000 0.437 304 P HA 0.091 nan 4.420 nan 0.000 0.274 304 P C -0.150 177.073 177.300 -0.128 0.000 1.264 304 P CA -0.354 62.680 63.100 -0.110 0.000 0.795 304 P CB 0.500 32.150 31.700 -0.084 0.000 1.064 305 G N -0.377 108.358 108.800 -0.109 0.000 2.634 305 G HA2 0.413 4.374 3.960 0.001 0.000 0.255 305 G HA3 0.413 4.374 3.960 0.001 0.000 0.255 305 G C -0.935 173.900 174.900 -0.109 0.000 1.205 305 G CA -0.571 44.460 45.100 -0.115 0.000 0.884 305 G HN 0.367 nan 8.290 nan 0.000 0.549 306 L N 1.328 122.477 121.223 -0.124 0.000 2.301 306 L HA 0.210 4.550 4.340 0.001 0.000 0.278 306 L C 1.246 178.072 176.870 -0.073 0.000 1.022 306 L CA -0.410 54.361 54.840 -0.114 0.000 0.854 306 L CB 1.085 43.045 42.059 -0.165 0.000 1.226 306 L HN 0.720 nan 8.230 nan 0.000 0.429 307 N N 1.111 119.787 118.700 -0.040 0.000 2.091 307 N HA -0.195 4.545 4.740 0.001 0.000 0.193 307 N C 0.245 175.764 175.510 0.016 0.000 1.021 307 N CA 1.339 54.387 53.050 -0.003 0.000 0.862 307 N CB 0.205 38.691 38.487 -0.003 0.000 1.018 307 N HN 0.632 nan 8.380 nan 0.000 0.429 308 D N 0.344 120.737 120.400 -0.011 0.000 2.358 308 D HA 0.030 4.670 4.640 0.001 0.000 0.224 308 D C 1.485 177.764 176.300 -0.035 0.000 1.123 308 D CA -0.142 53.858 54.000 0.000 0.000 0.833 308 D CB 0.300 41.094 40.800 -0.009 0.000 0.946 308 D HN 0.148 nan 8.370 nan 0.000 0.505 309 L N 0.106 121.267 121.223 -0.103 0.000 2.043 309 L HA -0.217 4.124 4.340 0.001 0.000 0.212 309 L C 1.179 177.899 176.870 -0.250 0.000 1.075 309 L CA 1.905 56.595 54.840 -0.250 0.000 0.752 309 L CB -0.454 41.339 42.059 -0.444 0.000 0.891 309 L HN 0.031 nan 8.230 nan 0.000 0.432 310 Y N -0.135 120.215 120.300 0.084 0.000 2.468 310 Y HA 0.200 4.750 4.550 0.001 0.000 0.268 310 Y C 0.399 176.341 175.900 0.070 0.000 1.177 310 Y CA -0.725 57.440 58.100 0.108 0.000 1.265 310 Y CB -0.442 38.125 38.460 0.179 0.000 1.103 310 Y HN 0.185 nan 8.280 nan 0.000 0.522 311 D N 2.568 123.053 120.400 0.142 0.000 2.737 311 D HA -0.167 4.473 4.640 0.001 0.000 0.238 311 D C -0.681 175.682 176.300 0.106 0.000 1.157 311 D CA 1.536 55.587 54.000 0.085 0.000 0.694 311 D CB -0.767 40.056 40.800 0.039 0.000 1.021 311 D HN 0.619 nan 8.370 nan 0.000 0.420 312 D N 0.000 120.483 120.400 0.139 0.000 6.856 312 D HA 0.000 4.640 4.640 0.001 0.000 0.175 312 D CA 0.000 54.080 54.000 0.133 0.000 0.868 312 D CB 0.000 40.908 40.800 0.180 0.000 0.688 312 D HN 0.000 nan 8.370 nan 0.000 0.683