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 3ns9_1_A DATA FIRST_RESID 3 DATA SEQUENCE NFQKVEKIGE GTYGVVYKAR NKLTGEVVAL KKIXXXXXXX GVPSTAIREI DATA SEQUENCE SLLKELNHPN IVKLLDVIHT ENKLYLVFEF LHQDLKKFMD ASALTGIPLP DATA SEQUENCE LIKSYLFQLL QGLAFCHSHR VLHRDLKPQN LLINTEGAIK LADFGLARAF DATA SEQUENCE GVPVRTYTHE VVTLWYRAPE ILLGCKYYST AVDIWSLGCI FAEMVTRRAL DATA SEQUENCE FPGDSEIDQL FRIFRTLGTP DEVVWPGVTS MPDYKPSFPK WARQDFSKVV DATA SEQUENCE PPLDEDGRSL LSQMLHYDPN KRISAKAALA HPFFQDVTKP VPHLRL 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 0.000 175.071 175.510 -0.731 0.000 1.280 3 N CA 0.000 52.757 53.050 -0.489 0.000 0.885 3 N CB 0.000 38.070 38.487 -0.694 0.000 1.341 4 F N 2.020 121.910 119.950 -0.100 0.000 2.561 4 F HA 0.400 4.966 4.527 0.065 0.000 0.313 4 F C -0.593 175.155 175.800 -0.086 0.000 1.126 4 F CA -0.989 56.960 58.000 -0.086 0.000 0.918 4 F CB 1.677 40.623 39.000 -0.090 0.000 1.199 4 F HN -0.148 nan 8.300 nan 0.000 0.444 5 Q N 2.001 121.861 119.800 0.100 0.000 2.257 5 Q HA 0.537 4.915 4.340 0.064 0.000 0.255 5 Q C -1.079 174.944 176.000 0.038 0.000 0.920 5 Q CA -1.136 54.690 55.803 0.039 0.000 0.927 5 Q CB 2.042 30.783 28.738 0.006 0.000 1.229 5 Q HN 0.508 nan 8.270 nan 0.000 0.433 6 K N 1.430 121.823 120.400 -0.012 0.000 2.382 6 K HA 0.090 4.448 4.320 0.064 0.000 0.275 6 K C 0.124 176.742 176.600 0.030 0.000 1.009 6 K CA -0.105 56.176 56.287 -0.011 0.000 0.970 6 K CB 1.112 33.535 32.500 -0.128 0.000 0.934 6 K HN 0.522 nan 8.250 nan 0.000 0.479 7 V N 1.554 121.501 119.914 0.055 0.000 3.013 7 V HA 0.012 4.171 4.120 0.064 0.000 0.238 7 V C -0.062 176.074 176.094 0.069 0.000 1.161 7 V CA 0.728 63.046 62.300 0.031 0.000 1.170 7 V CB -0.007 31.798 31.823 -0.030 0.000 0.917 7 V HN 0.970 nan 8.190 nan 0.000 0.478 8 E N -0.398 119.876 120.200 0.122 0.000 2.401 8 E HA 0.343 4.731 4.350 0.064 0.000 0.280 8 E C -0.958 175.741 176.600 0.165 0.000 1.039 8 E CA -0.932 55.553 56.400 0.143 0.000 0.814 8 E CB 1.532 31.278 29.700 0.076 0.000 1.275 8 E HN 0.079 nan 8.360 nan 0.000 0.448 9 K N 1.936 122.370 120.400 0.056 0.000 2.379 9 K HA 0.204 4.563 4.320 0.064 0.000 0.284 9 K C 0.032 176.551 176.600 -0.134 0.000 1.044 9 K CA -0.154 55.983 56.287 -0.250 0.000 0.974 9 K CB 0.486 32.826 32.500 -0.267 0.000 0.962 9 K HN 0.648 nan 8.250 nan 0.000 0.474 10 I N 2.510 122.982 120.570 -0.163 0.000 2.494 10 I HA 0.123 4.332 4.170 0.064 0.000 0.250 10 I C 1.145 177.220 176.117 -0.070 0.000 1.112 10 I CA 0.885 62.161 61.300 -0.041 0.000 1.438 10 I CB 0.275 38.292 38.000 0.029 0.000 1.111 10 I HN 0.923 nan 8.210 nan 0.000 0.431 11 G N 0.071 108.797 108.800 -0.123 0.000 2.315 11 G HA2 0.198 4.196 3.960 0.064 0.000 0.294 11 G HA3 0.198 4.196 3.960 0.064 0.000 0.294 11 G C -1.634 173.227 174.900 -0.064 0.000 1.300 11 G CA -0.735 44.316 45.100 -0.083 0.000 0.843 11 G HN 0.005 nan 8.290 nan 0.000 0.527 12 E N -0.367 119.828 120.200 -0.007 0.000 2.133 12 E HA 0.537 4.926 4.350 0.064 0.000 0.274 12 E C 0.570 177.224 176.600 0.089 0.000 0.930 12 E CA -0.241 56.230 56.400 0.118 0.000 0.770 12 E CB 1.699 31.442 29.700 0.072 0.000 1.104 12 E HN 0.743 nan 8.360 nan 0.000 0.403 13 G N 1.247 110.102 108.800 0.092 0.000 2.535 13 G HA2 0.068 4.067 3.960 0.064 0.000 0.303 13 G HA3 0.068 4.067 3.960 0.064 0.000 0.303 13 G C 0.853 175.744 174.900 -0.015 0.000 1.237 13 G CA -0.387 44.719 45.100 0.010 0.000 0.986 13 G HN 0.493 nan 8.290 nan 0.000 0.494 14 T N -0.371 114.087 114.554 -0.159 0.000 2.699 14 T HA -0.196 4.193 4.350 0.064 0.000 0.268 14 T C 1.753 176.156 174.700 -0.494 0.000 1.036 14 T CA 2.096 63.950 62.100 -0.409 0.000 1.147 14 T CB -0.343 68.108 68.868 -0.695 0.000 0.862 14 T HN 0.505 nan 8.240 nan 0.000 0.446 15 Y N 0.479 120.726 120.300 -0.089 0.000 2.509 15 Y HA 0.481 5.068 4.550 0.062 0.000 0.270 15 Y C 1.557 177.152 175.900 -0.509 0.000 1.103 15 Y CA -0.072 57.877 58.100 -0.251 0.000 1.278 15 Y CB 0.582 38.844 38.460 -0.329 0.000 1.087 15 Y HN 0.364 nan 8.280 nan 0.000 0.542 16 G N -0.756 107.712 108.800 -0.553 0.000 2.341 16 G HA2 0.391 4.390 3.960 0.064 0.000 0.299 16 G HA3 0.391 4.390 3.960 0.064 0.000 0.299 16 G C -1.743 172.711 174.900 -0.743 0.000 1.274 16 G CA -0.801 43.550 45.100 -1.248 0.000 0.853 16 G HN -0.191 nan 8.290 nan 0.000 0.493 17 V N -0.512 119.102 119.914 -0.500 0.000 2.834 17 V HA 0.658 4.817 4.120 0.064 0.000 0.301 17 V C 0.178 176.249 176.094 -0.038 0.000 1.066 17 V CA -0.564 61.690 62.300 -0.077 0.000 1.052 17 V CB 1.323 33.208 31.823 0.103 0.000 1.021 17 V HN 0.659 nan 8.190 nan 0.000 0.480 18 V N 2.756 122.609 119.914 -0.101 0.000 2.638 18 V HA 0.523 4.682 4.120 0.064 0.000 0.306 18 V C -1.289 174.728 176.094 -0.129 0.000 1.052 18 V CA -0.649 61.643 62.300 -0.014 0.000 0.885 18 V CB 1.672 33.487 31.823 -0.013 0.000 0.999 18 V HN 0.754 nan 8.190 nan 0.000 0.424 19 Y N 2.001 122.333 120.300 0.053 0.000 2.462 19 Y HA 0.493 5.082 4.550 0.065 0.000 0.346 19 Y C 0.226 176.150 175.900 0.040 0.000 0.976 19 Y CA -0.799 57.327 58.100 0.044 0.000 1.044 19 Y CB 2.075 40.552 38.460 0.029 0.000 1.230 19 Y HN 0.522 nan 8.280 nan 0.000 0.455 20 K N 2.260 122.763 120.400 0.171 0.000 2.276 20 K HA 0.754 5.112 4.320 0.064 0.000 0.283 20 K C -1.099 175.506 176.600 0.007 0.000 1.044 20 K CA -0.113 56.173 56.287 -0.002 0.000 0.944 20 K CB 0.409 32.797 32.500 -0.186 0.000 1.012 20 K HN 0.787 nan 8.250 nan 0.000 0.472 21 A N 4.161 126.957 122.820 -0.041 0.000 2.539 21 A HA 0.523 4.882 4.320 0.064 0.000 0.296 21 A C -1.419 176.193 177.584 0.046 0.000 1.073 21 A CA -0.913 51.137 52.037 0.022 0.000 0.700 21 A CB 1.506 20.520 19.000 0.024 0.000 1.296 21 A HN 0.843 nan 8.150 nan 0.000 0.405 22 R N 1.422 121.980 120.500 0.096 0.000 2.562 22 R HA 0.307 4.685 4.340 0.064 0.000 0.298 22 R C -0.771 175.619 176.300 0.150 0.000 0.961 22 R CA -0.658 55.495 56.100 0.088 0.000 0.881 22 R CB 0.977 31.288 30.300 0.018 0.000 1.159 22 R HN 0.814 nan 8.270 nan 0.000 0.450 23 N N 3.732 122.504 118.700 0.119 0.000 2.406 23 N HA -0.038 4.741 4.740 0.064 0.000 0.265 23 N C 0.087 175.510 175.510 -0.144 0.000 1.203 23 N CA 0.463 53.453 53.050 -0.099 0.000 0.945 23 N CB 0.985 39.435 38.487 -0.063 0.000 1.165 23 N HN 0.636 nan 8.380 nan 0.000 0.485 24 K N 2.934 123.210 120.400 -0.208 0.000 2.442 24 K HA -0.044 4.314 4.320 0.064 0.000 0.199 24 K C 1.096 177.623 176.600 -0.121 0.000 1.044 24 K CA 0.893 57.099 56.287 -0.135 0.000 0.941 24 K CB 0.317 32.733 32.500 -0.141 0.000 0.759 24 K HN 0.601 nan 8.250 nan 0.000 0.472 25 L N -1.515 119.622 121.223 -0.144 0.000 2.685 25 L HA 0.027 4.405 4.340 0.064 0.000 0.235 25 L C 1.809 178.633 176.870 -0.077 0.000 1.070 25 L CA 0.596 55.373 54.840 -0.106 0.000 0.888 25 L CB 0.593 42.581 42.059 -0.118 0.000 1.203 25 L HN 0.139 nan 8.230 nan 0.000 0.499 26 T N -4.682 109.826 114.554 -0.077 0.000 3.040 26 T HA 0.274 4.662 4.350 0.064 0.000 0.266 26 T C 1.438 176.123 174.700 -0.025 0.000 1.005 26 T CA 0.559 62.632 62.100 -0.046 0.000 0.906 26 T CB 0.998 69.841 68.868 -0.043 0.000 1.082 26 T HN 0.330 nan 8.240 nan 0.000 0.531 27 G N 1.656 110.440 108.800 -0.027 0.000 2.302 27 G HA2 -0.327 3.672 3.960 0.064 0.000 0.263 27 G HA3 -0.327 3.672 3.960 0.064 0.000 0.263 27 G C -0.055 174.849 174.900 0.006 0.000 0.995 27 G CA 0.428 45.522 45.100 -0.011 0.000 0.622 27 G HN 0.824 nan 8.290 nan 0.000 0.538 28 E N 0.671 120.882 120.200 0.018 0.000 2.558 28 E HA 0.289 4.677 4.350 0.064 0.000 0.255 28 E C 0.095 176.731 176.600 0.059 0.000 0.968 28 E CA -0.100 56.327 56.400 0.045 0.000 0.939 28 E CB 0.445 30.182 29.700 0.062 0.000 0.921 28 E HN 0.161 nan 8.360 nan 0.000 0.477 29 V N 6.039 125.973 119.914 0.033 0.000 2.439 29 V HA 0.293 4.451 4.120 0.064 0.000 0.282 29 V C 0.274 176.381 176.094 0.021 0.000 1.039 29 V CA -0.247 62.037 62.300 -0.026 0.000 0.913 29 V CB 1.153 32.905 31.823 -0.118 0.000 0.983 29 V HN 0.552 nan 8.190 nan 0.000 0.460 30 V N 2.417 122.342 119.914 0.018 0.000 3.182 30 V HA 1.036 5.194 4.120 0.064 0.000 0.308 30 V C -0.377 175.783 176.094 0.109 0.000 1.240 30 V CA -0.993 61.369 62.300 0.104 0.000 1.063 30 V CB 2.033 33.906 31.823 0.084 0.000 1.076 30 V HN 1.009 nan 8.190 nan 0.000 0.446 31 A N 1.680 124.630 122.820 0.218 0.000 2.303 31 A HA 0.865 5.224 4.320 0.064 0.000 0.320 31 A C -1.096 176.592 177.584 0.173 0.000 1.192 31 A CA -0.523 51.654 52.037 0.232 0.000 0.821 31 A CB 1.128 20.310 19.000 0.305 0.000 1.188 31 A HN 1.252 nan 8.150 nan 0.000 0.492 32 L N 2.380 123.666 121.223 0.104 0.000 2.280 32 L HA 0.508 4.886 4.340 0.064 0.000 0.287 32 L C 0.059 177.027 176.870 0.164 0.000 1.023 32 L CA -0.094 54.769 54.840 0.037 0.000 0.819 32 L CB 1.222 43.232 42.059 -0.081 0.000 1.212 32 L HN 0.692 nan 8.230 nan 0.000 0.420 33 K N 5.080 125.593 120.400 0.189 0.000 2.274 33 K HA 0.398 4.757 4.320 0.064 0.000 0.262 33 K C -0.954 175.671 176.600 0.042 0.000 0.961 33 K CA -0.718 55.658 56.287 0.147 0.000 0.833 33 K CB 1.045 33.678 32.500 0.220 0.000 1.102 33 K HN 0.552 nan 8.250 nan 0.000 0.436 34 K N 6.333 126.704 120.400 -0.047 0.000 2.293 34 K HA 0.316 4.675 4.320 0.064 0.000 0.267 34 K C -0.826 175.576 176.600 -0.330 0.000 1.010 34 K CA -0.538 55.594 56.287 -0.259 0.000 0.875 34 K CB 0.656 33.073 32.500 -0.140 0.000 1.106 34 K HN 0.576 nan 8.250 nan 0.000 0.450 44 V N 3.150 123.107 119.914 0.072 0.000 2.901 44 V HA 0.367 4.525 4.120 0.064 0.000 0.307 44 V C -1.624 174.470 176.094 0.000 0.000 1.084 44 V CA -0.762 61.534 62.300 -0.008 0.000 1.184 44 V CB 1.069 32.846 31.823 -0.075 0.000 0.941 44 V HN 0.187 nan 8.190 nan 0.000 0.493 45 P HA 0.086 nan 4.420 nan 0.000 0.265 45 P C 0.530 177.820 177.300 -0.015 0.000 1.193 45 P CA 0.319 63.431 63.100 0.019 0.000 0.765 45 P CB 0.512 32.230 31.700 0.029 0.000 0.823 46 S N 0.219 115.917 115.700 -0.003 0.000 2.481 46 S HA -0.135 4.373 4.470 0.064 0.000 0.231 46 S C 1.859 176.438 174.600 -0.034 0.000 0.996 46 S CA 1.277 59.469 58.200 -0.013 0.000 0.942 46 S CB -0.974 62.237 63.200 0.019 0.000 0.768 46 S HN 0.524 nan 8.310 nan 0.000 0.520 47 T N 2.003 116.537 114.554 -0.034 0.000 2.746 47 T HA 0.007 4.396 4.350 0.064 0.000 0.267 47 T C 1.917 176.553 174.700 -0.107 0.000 1.039 47 T CA 1.457 63.524 62.100 -0.055 0.000 1.142 47 T CB -0.682 68.160 68.868 -0.043 0.000 0.866 47 T HN 0.596 nan 8.240 nan 0.000 0.444 48 A N 1.224 123.969 122.820 -0.126 0.000 1.968 48 A HA 0.110 4.468 4.320 0.064 0.000 0.217 48 A C 2.226 179.682 177.584 -0.214 0.000 1.169 48 A CA 0.903 52.790 52.037 -0.251 0.000 0.638 48 A CB -0.456 18.440 19.000 -0.174 0.000 0.812 48 A HN 0.545 nan 8.150 nan 0.000 0.446 49 I N -0.060 120.431 120.570 -0.133 0.000 2.179 49 I HA -0.222 3.987 4.170 0.064 0.000 0.242 49 I C 2.556 178.624 176.117 -0.081 0.000 1.088 49 I CA 1.409 62.642 61.300 -0.110 0.000 1.357 49 I CB -1.229 36.710 38.000 -0.103 0.000 1.051 49 I HN 0.379 nan 8.210 nan 0.000 0.409 50 R N 0.677 121.134 120.500 -0.071 0.000 2.081 50 R HA -0.150 4.228 4.340 0.064 0.000 0.235 50 R C 2.175 178.432 176.300 -0.072 0.000 1.131 50 R CA 1.212 57.279 56.100 -0.054 0.000 0.960 50 R CB -0.256 30.018 30.300 -0.042 0.000 0.856 50 R HN 0.501 nan 8.270 nan 0.000 0.436 51 E N 0.568 120.704 120.200 -0.107 0.000 2.031 51 E HA -0.154 4.235 4.350 0.064 0.000 0.193 51 E C 2.099 178.629 176.600 -0.116 0.000 0.994 51 E CA 0.959 57.288 56.400 -0.118 0.000 0.800 51 E CB -0.026 29.572 29.700 -0.170 0.000 0.752 51 E HN 0.216 nan 8.360 nan 0.000 0.447 52 I N 1.265 121.742 120.570 -0.154 0.000 2.264 52 I HA -0.232 3.977 4.170 0.064 0.000 0.248 52 I C 2.320 178.398 176.117 -0.066 0.000 1.111 52 I CA 1.162 62.392 61.300 -0.117 0.000 1.382 52 I CB -1.091 36.841 38.000 -0.114 0.000 1.060 52 I HN -0.000 nan 8.210 nan 0.000 0.418 53 S N 1.202 116.866 115.700 -0.059 0.000 2.382 53 S HA -0.069 4.439 4.470 0.064 0.000 0.228 53 S C 2.076 176.656 174.600 -0.032 0.000 1.027 53 S CA 0.972 59.148 58.200 -0.039 0.000 0.991 53 S CB -0.321 62.863 63.200 -0.027 0.000 0.823 53 S HN 0.406 nan 8.310 nan 0.000 0.469 54 L N 1.072 122.275 121.223 -0.033 0.000 2.265 54 L HA -0.075 4.303 4.340 0.064 0.000 0.215 54 L C 1.948 178.806 176.870 -0.020 0.000 1.117 54 L CA 0.907 55.730 54.840 -0.028 0.000 0.782 54 L CB -0.839 41.203 42.059 -0.029 0.000 0.914 54 L HN 0.319 nan 8.230 nan 0.000 0.441 55 L N -0.214 121.003 121.223 -0.011 0.000 2.275 55 L HA -0.153 4.226 4.340 0.064 0.000 0.215 55 L C 2.408 179.288 176.870 0.017 0.000 1.119 55 L CA 0.937 55.788 54.840 0.019 0.000 0.790 55 L CB -0.448 41.638 42.059 0.045 0.000 0.919 55 L HN 0.226 nan 8.230 nan 0.000 0.443 56 K N 0.288 120.682 120.400 -0.009 0.000 2.280 56 K HA -0.169 4.189 4.320 0.064 0.000 0.202 56 K C 1.573 178.170 176.600 -0.006 0.000 1.047 56 K CA 1.075 57.352 56.287 -0.016 0.000 0.942 56 K CB 0.000 32.483 32.500 -0.028 0.000 0.739 56 K HN 0.346 nan 8.250 nan 0.000 0.457 57 E N 0.363 120.558 120.200 -0.008 0.000 2.478 57 E HA -0.020 4.368 4.350 0.064 0.000 0.194 57 E C -0.217 176.390 176.600 0.012 0.000 1.045 57 E CA -0.036 56.358 56.400 -0.010 0.000 0.868 57 E CB 0.364 30.044 29.700 -0.032 0.000 0.885 57 E HN 0.022 nan 8.360 nan 0.000 0.505 58 L N 2.110 123.359 121.223 0.043 0.000 2.556 58 L HA 0.252 4.631 4.340 0.064 0.000 0.245 58 L C -1.133 175.846 176.870 0.182 0.000 1.174 58 L CA -0.238 54.693 54.840 0.151 0.000 1.117 58 L CB -0.032 42.082 42.059 0.091 0.000 1.409 58 L HN -0.155 nan 8.230 nan 0.000 0.411 59 N N 2.339 121.086 118.700 0.079 0.000 2.430 59 N HA 0.423 5.202 4.740 0.064 0.000 0.292 59 N C -1.200 174.050 175.510 -0.433 0.000 1.051 59 N CA -0.402 52.583 53.050 -0.108 0.000 0.917 59 N CB 1.415 39.855 38.487 -0.078 0.000 1.164 59 N HN 0.586 nan 8.380 nan 0.000 0.484 60 H N 0.361 119.132 119.070 -0.498 0.000 3.094 60 H HA 0.271 4.869 4.556 0.069 0.000 0.346 60 H C -2.206 172.924 175.328 -0.330 0.000 1.238 60 H CA -0.952 54.713 56.048 -0.638 0.000 1.209 60 H CB 1.820 30.969 29.762 -1.021 0.000 1.911 60 H HN 0.223 nan 8.280 nan 0.000 0.540 61 P HA -0.021 nan 4.420 nan 0.000 0.225 61 P C -0.209 177.009 177.300 -0.135 0.000 1.148 61 P CA 1.191 64.075 63.100 -0.361 0.000 0.779 61 P CB 0.207 31.673 31.700 -0.391 0.000 0.780 62 N N -1.157 117.595 118.700 0.086 0.000 2.238 62 N HA 0.110 4.889 4.740 0.064 0.000 0.222 62 N C -0.471 175.076 175.510 0.062 0.000 1.133 62 N CA -0.072 53.032 53.050 0.090 0.000 0.854 62 N CB 0.296 38.843 38.487 0.099 0.000 1.041 62 N HN -0.003 nan 8.380 nan 0.000 0.510 63 I N 1.384 121.982 120.570 0.047 0.000 2.389 63 I HA 0.233 4.442 4.170 0.064 0.000 0.288 63 I C 0.197 176.341 176.117 0.045 0.000 0.999 63 I CA -1.197 60.128 61.300 0.042 0.000 1.129 63 I CB 1.472 39.474 38.000 0.003 0.000 1.288 63 I HN -0.229 nan 8.210 nan 0.000 0.444 64 V N 6.208 126.156 119.914 0.057 0.000 2.584 64 V HA -0.099 4.059 4.120 0.064 0.000 0.303 64 V C 0.835 177.034 176.094 0.175 0.000 1.035 64 V CA -0.027 62.310 62.300 0.062 0.000 1.172 64 V CB 0.011 31.813 31.823 -0.035 0.000 0.896 64 V HN 0.698 nan 8.190 nan 0.000 0.486 65 K N 4.917 125.411 120.400 0.156 0.000 2.379 65 K HA 0.252 4.610 4.320 0.064 0.000 0.284 65 K C -0.538 176.206 176.600 0.240 0.000 1.044 65 K CA -0.485 55.892 56.287 0.151 0.000 0.974 65 K CB 0.623 33.165 32.500 0.070 0.000 0.962 65 K HN 0.509 nan 8.250 nan 0.000 0.474 66 L N 7.030 128.336 121.223 0.138 0.000 2.342 66 L HA 0.180 4.558 4.340 0.064 0.000 0.285 66 L C 0.032 176.826 176.870 -0.127 0.000 1.095 66 L CA 0.374 55.130 54.840 -0.139 0.000 0.843 66 L CB 0.275 42.254 42.059 -0.132 0.000 1.201 66 L HN 0.895 nan 8.230 nan 0.000 0.445 67 L N 3.096 124.227 121.223 -0.154 0.000 2.162 67 L HA 0.247 4.626 4.340 0.064 0.000 0.205 67 L C 0.232 177.061 176.870 -0.068 0.000 1.086 67 L CA 0.515 55.317 54.840 -0.063 0.000 0.778 67 L CB -0.082 41.972 42.059 -0.009 0.000 0.928 67 L HN 0.596 nan 8.230 nan 0.000 0.446 68 D N -1.554 118.775 120.400 -0.119 0.000 2.663 68 D HA 0.347 5.025 4.640 0.064 0.000 0.233 68 D C -1.467 174.775 176.300 -0.097 0.000 1.240 68 D CA -0.187 53.775 54.000 -0.064 0.000 0.774 68 D CB 3.664 44.470 40.800 0.010 0.000 1.443 68 D HN -0.383 nan 8.370 nan 0.000 0.441 69 V N 2.431 122.320 119.914 -0.042 0.000 2.487 69 V HA 0.526 4.685 4.120 0.064 0.000 0.298 69 V C -0.122 176.005 176.094 0.055 0.000 1.028 69 V CA -0.534 61.757 62.300 -0.015 0.000 0.860 69 V CB 1.590 33.402 31.823 -0.019 0.000 0.991 69 V HN 0.350 nan 8.190 nan 0.000 0.427 70 I N 4.251 124.890 120.570 0.115 0.000 2.410 70 I HA 0.393 4.602 4.170 0.064 0.000 0.286 70 I C -0.174 176.105 176.117 0.269 0.000 1.009 70 I CA -0.348 61.056 61.300 0.174 0.000 1.111 70 I CB 1.346 39.446 38.000 0.166 0.000 1.262 70 I HN 0.647 nan 8.210 nan 0.000 0.443 71 H N 6.404 125.535 119.070 0.102 0.000 2.690 71 H HA 0.516 5.111 4.556 0.065 0.000 0.289 71 H C -0.918 174.472 175.328 0.103 0.000 1.089 71 H CA -0.358 55.746 56.048 0.095 0.000 1.299 71 H CB 0.712 30.508 29.762 0.057 0.000 1.405 71 H HN 0.727 nan 8.280 nan 0.000 0.463 72 T N 1.176 115.843 114.554 0.190 0.000 2.923 72 T HA 0.168 4.557 4.350 0.064 0.000 0.311 72 T C -0.174 174.587 174.700 0.101 0.000 1.183 72 T CA -1.116 61.022 62.100 0.063 0.000 1.020 72 T CB 1.728 70.651 68.868 0.092 0.000 1.165 72 T HN 0.747 nan 8.240 nan 0.000 0.482 73 E N 1.140 121.353 120.200 0.022 0.000 2.360 73 E HA -0.271 4.118 4.350 0.064 0.000 0.238 73 E C -0.199 176.434 176.600 0.056 0.000 1.186 73 E CA 0.576 57.001 56.400 0.042 0.000 0.719 73 E CB -2.115 27.631 29.700 0.077 0.000 1.236 73 E HN 0.923 nan 8.360 nan 0.000 0.386 74 N N -0.693 118.032 118.700 0.041 0.000 2.708 74 N HA -0.245 4.534 4.740 0.064 0.000 0.249 74 N C -0.408 175.160 175.510 0.097 0.000 1.097 74 N CA 1.638 54.745 53.050 0.094 0.000 0.710 74 N CB -0.303 38.221 38.487 0.060 0.000 1.032 74 N HN 0.385 nan 8.380 nan 0.000 0.551 75 K N -0.043 120.430 120.400 0.121 0.000 2.482 75 K HA 0.686 5.044 4.320 0.064 0.000 0.257 75 K C -1.623 174.993 176.600 0.027 0.000 0.969 75 K CA -0.868 55.412 56.287 -0.013 0.000 0.842 75 K CB 1.679 34.122 32.500 -0.095 0.000 1.359 75 K HN -0.002 nan 8.250 nan 0.000 0.441 76 L N 2.747 123.846 121.223 -0.207 0.000 2.381 76 L HA 0.477 4.856 4.340 0.064 0.000 0.274 76 L C -1.890 174.779 176.870 -0.335 0.000 0.988 76 L CA -0.255 54.505 54.840 -0.133 0.000 0.824 76 L CB 1.073 43.067 42.059 -0.108 0.000 1.263 76 L HN 0.530 nan 8.230 nan 0.000 0.410 77 Y N 5.198 125.504 120.300 0.009 0.000 2.364 77 Y HA 0.636 5.224 4.550 0.065 0.000 0.340 77 Y C -0.530 175.337 175.900 -0.056 0.000 0.975 77 Y CA -0.802 57.282 58.100 -0.026 0.000 1.089 77 Y CB 1.611 40.047 38.460 -0.040 0.000 1.192 77 Y HN 0.341 nan 8.280 nan 0.000 0.454 78 L N 4.359 125.615 121.223 0.055 0.000 2.313 78 L HA 0.646 5.024 4.340 0.064 0.000 0.283 78 L C -0.917 175.849 176.870 -0.174 0.000 1.013 78 L CA -1.117 53.659 54.840 -0.107 0.000 0.816 78 L CB 1.507 43.513 42.059 -0.089 0.000 1.236 78 L HN 0.347 nan 8.230 nan 0.000 0.419 79 V N 3.476 123.207 119.914 -0.305 0.000 2.370 79 V HA 0.463 4.622 4.120 0.064 0.000 0.283 79 V C -0.463 175.453 176.094 -0.297 0.000 1.023 79 V CA -0.324 61.847 62.300 -0.215 0.000 0.857 79 V CB 1.308 33.047 31.823 -0.139 0.000 0.985 79 V HN 0.388 nan 8.190 nan 0.000 0.443 80 F N 2.001 121.960 119.950 0.014 0.000 2.579 80 F HA 0.506 5.072 4.527 0.064 0.000 0.324 80 F C 0.670 176.503 175.800 0.055 0.000 1.058 80 F CA -1.148 56.874 58.000 0.036 0.000 0.944 80 F CB 1.580 40.602 39.000 0.038 0.000 1.245 80 F HN 0.651 nan 8.300 nan 0.000 0.477 81 E N 0.915 121.281 120.200 0.275 0.000 2.437 81 E HA 0.099 4.488 4.350 0.064 0.000 0.263 81 E C -1.207 175.517 176.600 0.208 0.000 1.030 81 E CA -0.178 56.341 56.400 0.199 0.000 0.934 81 E CB 0.674 30.453 29.700 0.132 0.000 0.943 81 E HN 0.475 nan 8.360 nan 0.000 0.444 82 F N 2.503 122.463 119.950 0.017 0.000 2.421 82 F HA 0.442 5.008 4.527 0.066 0.000 0.337 82 F C -1.340 174.403 175.800 -0.095 0.000 1.105 82 F CA -1.044 56.923 58.000 -0.054 0.000 1.049 82 F CB 0.747 39.684 39.000 -0.105 0.000 1.139 82 F HN 0.357 nan 8.300 nan 0.000 0.479 83 L N 5.631 126.304 121.223 -0.917 0.000 2.342 83 L HA 0.331 4.710 4.340 0.064 0.000 0.271 83 L C 0.270 176.429 176.870 -1.186 0.000 1.008 83 L CA -0.421 53.976 54.840 -0.739 0.000 0.818 83 L CB 1.789 43.616 42.059 -0.386 0.000 1.296 83 L HN 0.656 nan 8.230 nan 0.000 0.427 84 H N -0.532 118.187 119.070 -0.586 0.000 2.547 84 H HA 0.144 4.738 4.556 0.064 0.000 0.272 84 H C -0.054 175.141 175.328 -0.221 0.000 0.989 84 H CA 0.326 56.163 56.048 -0.352 0.000 1.214 84 H CB 0.289 30.028 29.762 -0.039 0.000 1.389 84 H HN 0.399 nan 8.280 nan 0.000 0.577 85 Q N 0.722 120.439 119.800 -0.137 0.000 2.462 85 Q HA 0.255 4.634 4.340 0.064 0.000 0.285 85 Q C -1.809 174.118 176.000 -0.122 0.000 1.035 85 Q CA -0.991 54.765 55.803 -0.079 0.000 0.799 85 Q CB 1.801 30.514 28.738 -0.042 0.000 1.452 85 Q HN 0.259 nan 8.270 nan 0.000 0.404 86 D N 0.479 120.842 120.400 -0.063 0.000 2.374 86 D HA 0.290 4.968 4.640 0.064 0.000 0.239 86 D C 0.335 176.638 176.300 0.005 0.000 0.991 86 D CA -0.772 53.185 54.000 -0.071 0.000 0.960 86 D CB 0.829 41.584 40.800 -0.075 0.000 1.284 86 D HN 0.463 nan 8.370 nan 0.000 0.512 87 L N 0.696 121.907 121.223 -0.019 0.000 2.141 87 L HA 0.009 4.388 4.340 0.064 0.000 0.209 87 L C 1.998 178.944 176.870 0.127 0.000 1.094 87 L CA 1.749 56.633 54.840 0.075 0.000 0.763 87 L CB -0.657 41.398 42.059 -0.008 0.000 0.908 87 L HN 0.648 nan 8.230 nan 0.000 0.437 88 K N -0.329 120.105 120.400 0.057 0.000 2.026 88 K HA -0.211 4.148 4.320 0.064 0.000 0.208 88 K C 2.113 178.763 176.600 0.083 0.000 1.048 88 K CA 1.758 58.083 56.287 0.063 0.000 0.929 88 K CB -0.062 32.453 32.500 0.024 0.000 0.713 88 K HN 0.297 nan 8.250 nan 0.000 0.439 89 K N -0.406 120.046 120.400 0.087 0.000 2.057 89 K HA -0.161 4.197 4.320 0.064 0.000 0.207 89 K C 2.055 178.749 176.600 0.158 0.000 1.049 89 K CA 1.461 57.809 56.287 0.101 0.000 0.931 89 K CB -0.280 32.273 32.500 0.088 0.000 0.714 89 K HN 0.131 nan 8.250 nan 0.000 0.440 90 F N 1.685 121.657 119.950 0.037 0.000 2.171 90 F HA -0.103 4.462 4.527 0.063 0.000 0.300 90 F C 2.069 177.913 175.800 0.073 0.000 1.090 90 F CA 1.350 59.388 58.000 0.063 0.000 1.293 90 F CB -0.124 38.928 39.000 0.086 0.000 1.013 90 F HN -0.065 nan 8.300 nan 0.000 0.486 91 M N -0.328 119.280 119.600 0.013 0.000 2.175 91 M HA -0.195 4.324 4.480 0.064 0.000 0.264 91 M C 1.696 177.951 176.300 -0.075 0.000 1.063 91 M CA 1.623 56.880 55.300 -0.071 0.000 1.119 91 M CB -0.520 32.106 32.600 0.044 0.000 1.377 91 M HN 0.008 nan 8.290 nan 0.000 0.415 92 D N 0.702 121.094 120.400 -0.014 0.000 2.117 92 D HA -0.075 4.603 4.640 0.064 0.000 0.198 92 D C 1.883 178.162 176.300 -0.034 0.000 0.982 92 D CA 1.506 55.502 54.000 -0.007 0.000 0.828 92 D CB -0.248 40.566 40.800 0.023 0.000 0.967 92 D HN 0.308 nan 8.370 nan 0.000 0.464 93 A N 0.087 122.882 122.820 -0.041 0.000 2.178 93 A HA -0.070 4.289 4.320 0.064 0.000 0.218 93 A C 1.972 179.477 177.584 -0.132 0.000 1.157 93 A CA 1.179 53.185 52.037 -0.051 0.000 0.689 93 A CB -0.066 18.944 19.000 0.017 0.000 0.787 93 A HN 0.115 nan 8.150 nan 0.000 0.465 94 S N -1.274 114.298 115.700 -0.214 0.000 2.578 94 S HA 0.428 4.937 4.470 0.064 0.000 0.231 94 S C 1.790 176.311 174.600 -0.132 0.000 0.994 94 S CA 0.264 58.325 58.200 -0.233 0.000 0.956 94 S CB 0.341 63.294 63.200 -0.413 0.000 0.870 94 S HN 0.725 nan 8.310 nan 0.000 0.494 95 A N 2.379 125.145 122.820 -0.090 0.000 1.896 95 A HA -0.147 4.212 4.320 0.064 0.000 0.220 95 A C 1.886 179.440 177.584 -0.050 0.000 1.206 95 A CA 1.514 53.517 52.037 -0.056 0.000 0.647 95 A CB -0.813 18.166 19.000 -0.035 0.000 0.828 95 A HN 0.503 nan 8.150 nan 0.000 0.455 96 L N -1.734 119.462 121.223 -0.046 0.000 2.217 96 L HA -0.069 4.309 4.340 0.064 0.000 0.211 96 L C 2.499 179.346 176.870 -0.038 0.000 1.107 96 L CA 1.794 56.611 54.840 -0.037 0.000 0.783 96 L CB -0.348 41.694 42.059 -0.028 0.000 0.919 96 L HN 0.598 nan 8.230 nan 0.000 0.442 97 T N -1.606 112.919 114.554 -0.047 0.000 3.004 97 T HA 0.343 4.732 4.350 0.064 0.000 0.266 97 T C 0.715 175.387 174.700 -0.046 0.000 0.986 97 T CA 0.486 62.561 62.100 -0.042 0.000 0.902 97 T CB 0.179 69.025 68.868 -0.036 0.000 1.118 97 T HN 0.497 nan 8.240 nan 0.000 0.522 98 G N 1.520 110.282 108.800 -0.064 0.000 2.860 98 G HA2 -0.158 3.841 3.960 0.064 0.000 0.553 98 G HA3 -0.158 3.841 3.960 0.064 0.000 0.553 98 G C -0.546 174.307 174.900 -0.079 0.000 1.439 98 G CA -0.407 44.653 45.100 -0.066 0.000 0.879 98 G HN 0.584 nan 8.290 nan 0.000 0.545 99 I N 2.987 123.518 120.570 -0.064 0.000 2.416 99 I HA 0.245 4.453 4.170 0.064 0.000 0.288 99 I C -1.101 175.024 176.117 0.013 0.000 1.051 99 I CA -1.585 59.697 61.300 -0.030 0.000 1.375 99 I CB 1.157 39.185 38.000 0.047 0.000 1.407 99 I HN 0.396 nan 8.210 nan 0.000 0.516 100 P HA -0.045 nan 4.420 nan 0.000 0.269 100 P C 0.569 177.883 177.300 0.024 0.000 1.215 100 P CA -0.338 62.771 63.100 0.014 0.000 0.780 100 P CB 1.121 32.827 31.700 0.010 0.000 0.898 101 L N 4.346 125.589 121.223 0.033 0.000 2.012 101 L HA -0.054 4.324 4.340 0.064 0.000 0.210 101 L C -0.953 175.935 176.870 0.030 0.000 1.073 101 L CA 2.320 57.199 54.840 0.065 0.000 0.748 101 L CB -2.327 39.775 42.059 0.071 0.000 0.891 101 L HN 0.271 nan 8.230 nan 0.000 0.431 102 P HA -0.154 nan 4.420 nan 0.000 0.219 102 P C 1.794 179.047 177.300 -0.077 0.000 1.146 102 P CA 1.091 64.158 63.100 -0.055 0.000 0.808 102 P CB -0.055 31.611 31.700 -0.057 0.000 0.779 103 L N -1.192 119.972 121.223 -0.098 0.000 2.162 103 L HA 0.031 4.410 4.340 0.064 0.000 0.205 103 L C 2.091 178.783 176.870 -0.296 0.000 1.086 103 L CA 1.332 56.014 54.840 -0.264 0.000 0.778 103 L CB -1.017 40.885 42.059 -0.261 0.000 0.928 103 L HN -0.145 nan 8.230 nan 0.000 0.446 104 I N -0.224 120.321 120.570 -0.042 0.000 2.163 104 I HA -0.359 3.850 4.170 0.064 0.000 0.243 104 I C 2.558 178.796 176.117 0.201 0.000 1.085 104 I CA 1.721 63.111 61.300 0.151 0.000 1.347 104 I CB -0.346 37.809 38.000 0.258 0.000 1.044 104 I HN 0.311 nan 8.210 nan 0.000 0.408 105 K N 0.448 120.943 120.400 0.158 0.000 2.026 105 K HA -0.229 4.130 4.320 0.064 0.000 0.208 105 K C 2.363 179.081 176.600 0.197 0.000 1.048 105 K CA 1.925 58.318 56.287 0.176 0.000 0.929 105 K CB -0.157 32.280 32.500 -0.104 0.000 0.713 105 K HN 0.157 nan 8.250 nan 0.000 0.439 106 S N -0.521 115.220 115.700 0.068 0.000 2.368 106 S HA -0.159 4.349 4.470 0.064 0.000 0.225 106 S C 1.941 176.695 174.600 0.257 0.000 1.030 106 S CA 1.006 59.268 58.200 0.103 0.000 0.999 106 S CB -0.369 62.826 63.200 -0.009 0.000 0.844 106 S HN 0.404 nan 8.310 nan 0.000 0.459 107 Y N 1.086 121.451 120.300 0.108 0.000 2.200 107 Y HA 0.069 4.657 4.550 0.063 0.000 0.290 107 Y C 2.268 178.206 175.900 0.062 0.000 1.137 107 Y CA 0.431 58.576 58.100 0.075 0.000 1.163 107 Y CB -1.244 37.269 38.460 0.089 0.000 0.988 107 Y HN 0.308 nan 8.280 nan 0.000 0.518 108 L N -0.779 120.608 121.223 0.273 0.000 2.042 108 L HA -0.227 4.152 4.340 0.064 0.000 0.210 108 L C 2.238 179.143 176.870 0.058 0.000 1.076 108 L CA 1.623 56.544 54.840 0.136 0.000 0.749 108 L CB -1.164 40.916 42.059 0.034 0.000 0.893 108 L HN 0.127 nan 8.230 nan 0.000 0.432 109 F N 0.146 119.991 119.950 -0.174 0.000 2.134 109 F HA -0.225 4.341 4.527 0.064 0.000 0.299 109 F C 2.496 178.136 175.800 -0.267 0.000 1.097 109 F CA 1.932 59.597 58.000 -0.558 0.000 1.264 109 F CB -0.343 38.317 39.000 -0.566 0.000 1.001 109 F HN 0.229 nan 8.300 nan 0.000 0.479 110 Q N -0.030 119.743 119.800 -0.046 0.000 2.119 110 Q HA -0.163 4.216 4.340 0.064 0.000 0.201 110 Q C 2.310 178.237 176.000 -0.122 0.000 0.972 110 Q CA 1.775 57.522 55.803 -0.094 0.000 0.847 110 Q CB -0.271 28.494 28.738 0.046 0.000 0.903 110 Q HN 0.456 nan 8.270 nan 0.000 0.433 111 L N 0.136 121.312 121.223 -0.077 0.000 2.093 111 L HA -0.179 4.200 4.340 0.064 0.000 0.208 111 L C 2.212 179.017 176.870 -0.109 0.000 1.085 111 L CA 0.794 55.592 54.840 -0.069 0.000 0.755 111 L CB -0.315 41.726 42.059 -0.030 0.000 0.904 111 L HN 0.229 nan 8.230 nan 0.000 0.435 112 L N -0.736 120.393 121.223 -0.156 0.000 2.131 112 L HA -0.227 4.151 4.340 0.064 0.000 0.210 112 L C 2.685 179.403 176.870 -0.253 0.000 1.092 112 L CA 1.203 55.937 54.840 -0.177 0.000 0.759 112 L CB -0.388 41.552 42.059 -0.198 0.000 0.903 112 L HN 0.341 nan 8.230 nan 0.000 0.435 113 Q N -0.568 119.026 119.800 -0.344 0.000 2.079 113 Q HA -0.139 4.239 4.340 0.064 0.000 0.200 113 Q C 2.321 178.112 176.000 -0.348 0.000 0.974 113 Q CA 1.385 57.000 55.803 -0.313 0.000 0.840 113 Q CB -0.383 28.197 28.738 -0.263 0.000 0.898 113 Q HN 0.606 nan 8.270 nan 0.000 0.430 114 G N 1.089 109.709 108.800 -0.299 0.000 2.433 114 G HA2 -0.228 3.771 3.960 0.064 0.000 0.216 114 G HA3 -0.228 3.771 3.960 0.064 0.000 0.216 114 G C 1.414 176.115 174.900 -0.331 0.000 1.186 114 G CA 0.553 45.437 45.100 -0.359 0.000 0.779 114 G HN 0.156 nan 8.290 nan 0.000 0.543 115 L N 0.754 121.832 121.223 -0.242 0.000 1.989 115 L HA -0.149 4.229 4.340 0.064 0.000 0.211 115 L C 3.481 180.067 176.870 -0.474 0.000 1.071 115 L CA 1.272 55.871 54.840 -0.401 0.000 0.749 115 L CB -0.684 41.194 42.059 -0.302 0.000 0.890 115 L HN 0.329 nan 8.230 nan 0.000 0.431 116 A N 0.021 122.685 122.820 -0.259 0.000 1.892 116 A HA -0.305 4.054 4.320 0.064 0.000 0.218 116 A C 2.178 179.673 177.584 -0.149 0.000 1.188 116 A CA 2.023 53.974 52.037 -0.143 0.000 0.631 116 A CB -0.943 17.993 19.000 -0.106 0.000 0.822 116 A HN 0.422 nan 8.150 nan 0.000 0.447 117 F N 0.431 120.169 119.950 -0.354 0.000 2.051 117 F HA -0.247 4.319 4.527 0.065 0.000 0.296 117 F C 2.545 178.225 175.800 -0.200 0.000 1.122 117 F CA 1.912 59.729 58.000 -0.305 0.000 1.201 117 F CB -0.820 37.844 39.000 -0.560 0.000 0.978 117 F HN 0.299 nan 8.300 nan 0.000 0.472 118 C N 0.191 119.300 119.300 -0.318 0.000 2.429 118 C HA -0.186 4.313 4.460 0.064 0.000 0.277 118 C C 2.655 177.594 174.990 -0.086 0.000 1.262 118 C CA 1.486 60.291 59.018 -0.354 0.000 1.733 118 C CB -1.853 25.431 27.740 -0.761 0.000 2.010 118 C HN 0.569 nan 8.230 nan 0.000 0.483 119 H N 0.801 119.824 119.070 -0.077 0.000 2.421 119 H HA -0.140 4.463 4.556 0.078 0.000 0.298 119 H C 2.470 177.730 175.328 -0.115 0.000 1.087 119 H CA 1.520 57.555 56.048 -0.023 0.000 1.330 119 H CB -0.024 29.752 29.762 0.023 0.000 1.388 119 H HN 0.618 nan 8.280 nan 0.000 0.526 120 S N 0.249 115.874 115.700 -0.126 0.000 2.402 120 S HA -0.169 4.340 4.470 0.064 0.000 0.229 120 S C 1.338 175.673 174.600 -0.443 0.000 1.021 120 S CA 1.147 59.175 58.200 -0.287 0.000 0.974 120 S CB -0.332 62.643 63.200 -0.375 0.000 0.800 120 S HN 0.546 nan 8.310 nan 0.000 0.484 121 H N 1.071 119.984 119.070 -0.262 0.000 2.524 121 H HA 0.434 5.029 4.556 0.065 0.000 0.280 121 H C 0.350 175.623 175.328 -0.092 0.000 1.018 121 H CA -0.094 55.825 56.048 -0.214 0.000 1.165 121 H CB 0.045 29.602 29.762 -0.342 0.000 1.411 121 H HN 0.242 nan 8.280 nan 0.000 0.569 122 R N -0.356 120.157 120.500 0.023 0.000 3.651 122 R HA -0.126 4.252 4.340 0.064 0.000 0.292 122 R C -1.137 175.230 176.300 0.112 0.000 1.161 122 R CA 0.317 56.452 56.100 0.058 0.000 0.787 122 R CB -2.005 28.310 30.300 0.026 0.000 1.249 122 R HN 0.071 nan 8.270 nan 0.000 0.476 123 V N 2.307 122.325 119.914 0.173 0.000 2.398 123 V HA 0.446 4.604 4.120 0.064 0.000 0.286 123 V C 0.373 176.752 176.094 0.475 0.000 1.026 123 V CA -0.788 61.666 62.300 0.257 0.000 0.868 123 V CB 1.513 33.472 31.823 0.226 0.000 0.982 123 V HN 0.196 nan 8.190 nan 0.000 0.443 124 L N 1.575 123.039 121.223 0.402 0.000 2.331 124 L HA 0.664 5.043 4.340 0.064 0.000 0.268 124 L C 0.968 177.928 176.870 0.150 0.000 1.015 124 L CA -0.250 54.856 54.840 0.443 0.000 0.807 124 L CB 0.420 42.636 42.059 0.263 0.000 1.293 124 L HN 0.536 nan 8.230 nan 0.000 0.451 125 H N 0.242 119.104 119.070 -0.346 0.000 2.320 125 H HA 0.107 4.700 4.556 0.062 0.000 0.309 125 H C 1.655 176.836 175.328 -0.245 0.000 1.057 125 H CA 1.528 57.106 56.048 -0.784 0.000 1.374 125 H CB 0.340 29.406 29.762 -1.160 0.000 1.421 125 H HN 0.825 nan 8.280 nan 0.000 0.532 126 R N -0.603 119.972 120.500 0.126 0.000 3.603 126 R HA -0.184 4.195 4.340 0.064 0.000 0.479 126 R C -0.997 175.379 176.300 0.125 0.000 0.745 126 R CA 1.701 57.856 56.100 0.093 0.000 1.476 126 R CB -1.981 28.367 30.300 0.081 0.000 2.147 126 R HN 0.478 nan 8.270 nan 0.000 0.447 127 D N 0.100 120.686 120.400 0.310 0.000 3.078 127 D HA 0.263 4.941 4.640 0.064 0.000 0.363 127 D C -0.589 175.638 176.300 -0.121 0.000 1.391 127 D CA -0.308 53.774 54.000 0.136 0.000 0.754 127 D CB 0.221 41.129 40.800 0.180 0.000 1.238 127 D HN 0.281 nan 8.370 nan 0.000 0.500 128 L N 1.733 122.729 121.223 -0.379 0.000 2.453 128 L HA 0.226 4.604 4.340 0.064 0.000 0.272 128 L C 0.631 177.278 176.870 -0.371 0.000 1.182 128 L CA 0.608 55.118 54.840 -0.550 0.000 0.858 128 L CB 0.458 42.285 42.059 -0.387 0.000 1.120 128 L HN 0.192 nan 8.230 nan 0.000 0.474 129 K N 2.139 122.268 120.400 -0.451 0.000 2.607 129 K HA 0.372 4.731 4.320 0.064 0.000 0.287 129 K C -2.820 173.512 176.600 -0.447 0.000 0.996 129 K CA -1.522 54.360 56.287 -0.676 0.000 0.876 129 K CB 1.389 33.609 32.500 -0.467 0.000 1.496 129 K HN -0.053 nan 8.250 nan 0.000 0.415 130 P HA -0.161 nan 4.420 nan 0.000 0.219 130 P C 0.704 177.924 177.300 -0.134 0.000 1.146 130 P CA 1.330 64.317 63.100 -0.188 0.000 0.808 130 P CB 0.174 31.831 31.700 -0.072 0.000 0.779 131 Q N -0.250 119.467 119.800 -0.138 0.000 2.226 131 Q HA -0.138 4.241 4.340 0.064 0.000 0.204 131 Q C 1.005 176.937 176.000 -0.114 0.000 0.975 131 Q CA 1.451 57.191 55.803 -0.106 0.000 0.866 131 Q CB -0.867 27.813 28.738 -0.098 0.000 0.915 131 Q HN 0.454 nan 8.270 nan 0.000 0.440 132 N N -0.575 118.043 118.700 -0.136 0.000 2.275 132 N HA 0.125 4.904 4.740 0.064 0.000 0.236 132 N C -0.917 174.517 175.510 -0.127 0.000 1.154 132 N CA -0.017 52.964 53.050 -0.115 0.000 0.866 132 N CB 0.189 38.644 38.487 -0.054 0.000 1.093 132 N HN 0.068 nan 8.380 nan 0.000 0.515 133 L N 0.892 122.026 121.223 -0.147 0.000 2.298 133 L HA 0.530 4.908 4.340 0.064 0.000 0.284 133 L C -0.594 176.170 176.870 -0.177 0.000 1.013 133 L CA -0.724 54.021 54.840 -0.158 0.000 0.824 133 L CB 1.368 43.327 42.059 -0.167 0.000 1.221 133 L HN -0.027 nan 8.230 nan 0.000 0.418 134 L N 5.084 126.193 121.223 -0.190 0.000 2.342 134 L HA 0.706 5.084 4.340 0.064 0.000 0.271 134 L C -0.300 176.423 176.870 -0.245 0.000 1.008 134 L CA -0.833 53.882 54.840 -0.209 0.000 0.818 134 L CB 2.240 44.174 42.059 -0.209 0.000 1.296 134 L HN 0.549 nan 8.230 nan 0.000 0.427 135 I N -0.682 119.738 120.570 -0.250 0.000 2.828 135 I HA 0.656 4.864 4.170 0.064 0.000 0.302 135 I C -1.057 174.948 176.117 -0.187 0.000 1.101 135 I CA -0.690 60.447 61.300 -0.272 0.000 1.031 135 I CB 2.219 39.992 38.000 -0.378 0.000 1.231 135 I HN 0.648 nan 8.210 nan 0.000 0.427 136 N N 0.883 119.499 118.700 -0.139 0.000 2.619 136 N HA 0.363 5.141 4.740 0.064 0.000 0.294 136 N C 0.542 175.999 175.510 -0.089 0.000 1.279 136 N CA -0.146 52.856 53.050 -0.081 0.000 0.867 136 N CB 0.690 39.154 38.487 -0.039 0.000 1.329 136 N HN 0.742 nan 8.380 nan 0.000 0.557 137 T N -3.486 111.019 114.554 -0.081 0.000 3.113 137 T HA 0.042 4.430 4.350 0.064 0.000 0.263 137 T C 0.556 175.217 174.700 -0.065 0.000 1.143 137 T CA 0.854 62.894 62.100 -0.099 0.000 1.090 137 T CB -0.434 68.362 68.868 -0.121 0.000 0.922 137 T HN 0.646 nan 8.240 nan 0.000 0.521 138 E N 0.746 120.922 120.200 -0.041 0.000 2.479 138 E HA 0.359 4.748 4.350 0.064 0.000 0.193 138 E C 1.441 178.039 176.600 -0.003 0.000 1.049 138 E CA 0.064 56.450 56.400 -0.023 0.000 0.870 138 E CB -0.014 29.676 29.700 -0.017 0.000 0.944 138 E HN 0.631 nan 8.360 nan 0.000 0.492 139 G N 1.050 109.856 108.800 0.010 0.000 2.157 139 G HA2 -0.294 3.705 3.960 0.064 0.000 0.248 139 G HA3 -0.294 3.705 3.960 0.064 0.000 0.248 139 G C 0.292 175.286 174.900 0.156 0.000 0.979 139 G CA 0.011 45.157 45.100 0.077 0.000 0.650 139 G HN 0.439 nan 8.290 nan 0.000 0.529 140 A N -0.358 122.498 122.820 0.061 0.000 2.316 140 A HA 0.842 5.201 4.320 0.064 0.000 0.284 140 A C 0.029 177.562 177.584 -0.085 0.000 1.115 140 A CA 0.032 52.078 52.037 0.015 0.000 0.812 140 A CB 0.993 19.976 19.000 -0.029 0.000 1.064 140 A HN 1.351 nan 8.150 nan 0.000 0.489 141 I N 0.571 121.052 120.570 -0.148 0.000 2.647 141 I HA 0.559 4.768 4.170 0.064 0.000 0.295 141 I C -0.860 175.155 176.117 -0.169 0.000 1.078 141 I CA -0.638 60.472 61.300 -0.317 0.000 1.048 141 I CB 1.857 39.462 38.000 -0.658 0.000 1.239 141 I HN 0.683 nan 8.210 nan 0.000 0.421 142 K N 7.011 127.314 120.400 -0.160 0.000 2.464 142 K HA 0.517 4.875 4.320 0.064 0.000 0.253 142 K C -1.576 174.988 176.600 -0.060 0.000 0.933 142 K CA -0.735 55.502 56.287 -0.084 0.000 0.801 142 K CB 2.475 34.928 32.500 -0.078 0.000 1.271 142 K HN 0.478 nan 8.250 nan 0.000 0.430 143 L N 2.612 123.851 121.223 0.026 0.000 2.313 143 L HA 0.377 4.755 4.340 0.064 0.000 0.282 143 L C 0.223 177.176 176.870 0.139 0.000 1.092 143 L CA -0.287 54.628 54.840 0.124 0.000 0.831 143 L CB 0.951 43.221 42.059 0.352 0.000 1.159 143 L HN 0.658 nan 8.230 nan 0.000 0.442 144 A N 1.745 124.606 122.820 0.068 0.000 2.294 144 A HA 0.602 4.961 4.320 0.064 0.000 0.330 144 A C 0.252 177.909 177.584 0.122 0.000 1.133 144 A CA -0.375 51.652 52.037 -0.017 0.000 0.836 144 A CB 0.796 19.694 19.000 -0.171 0.000 1.190 144 A HN 0.823 nan 8.150 nan 0.000 0.492 145 D N -1.726 118.669 120.400 -0.008 0.000 3.079 145 D HA -0.165 4.514 4.640 0.064 0.000 0.214 145 D C -0.354 175.803 176.300 -0.238 0.000 1.145 145 D CA 1.260 55.260 54.000 -0.001 0.000 0.958 145 D CB -1.941 38.905 40.800 0.078 0.000 1.117 145 D HN 0.456 nan 8.370 nan 0.000 0.416 146 F N 0.482 120.346 119.950 -0.143 0.000 2.608 146 F HA 0.309 4.871 4.527 0.058 0.000 0.380 146 F C 1.973 177.694 175.800 -0.132 0.000 1.083 146 F CA 2.142 60.026 58.000 -0.193 0.000 1.266 146 F CB 0.617 39.652 39.000 0.058 0.000 1.076 146 F HN 0.186 nan 8.300 nan 0.000 0.574 147 G N 3.576 112.355 108.800 -0.034 0.000 2.225 147 G HA2 -0.340 3.659 3.960 0.064 0.000 0.254 147 G HA3 -0.340 3.659 3.960 0.064 0.000 0.254 147 G C 0.794 175.641 174.900 -0.089 0.000 0.988 147 G CA 0.372 45.492 45.100 0.032 0.000 0.625 147 G HN 0.571 nan 8.290 nan 0.000 0.527 148 L N 1.109 122.262 121.223 -0.115 0.000 2.291 148 L HA 0.437 4.815 4.340 0.064 0.000 0.214 148 L C 3.086 179.878 176.870 -0.131 0.000 1.120 148 L CA 2.438 57.188 54.840 -0.150 0.000 0.799 148 L CB -0.823 41.216 42.059 -0.035 0.000 0.925 148 L HN 0.515 nan 8.230 nan 0.000 0.446 149 A N -0.502 122.310 122.820 -0.013 0.000 1.872 149 A HA -0.198 4.160 4.320 0.064 0.000 0.214 149 A C 2.512 180.116 177.584 0.034 0.000 1.187 149 A CA 1.423 53.529 52.037 0.114 0.000 0.614 149 A CB -0.481 18.588 19.000 0.115 0.000 0.826 149 A HN 0.340 nan 8.150 nan 0.000 0.442 150 R N -0.250 120.237 120.500 -0.022 0.000 2.105 150 R HA -0.126 4.252 4.340 0.064 0.000 0.239 150 R C 2.184 178.402 176.300 -0.137 0.000 1.135 150 R CA 1.483 57.565 56.100 -0.030 0.000 0.967 150 R CB -0.362 29.929 30.300 -0.015 0.000 0.861 150 R HN 0.440 nan 8.270 nan 0.000 0.442 151 A N -0.121 122.508 122.820 -0.318 0.000 1.930 151 A HA -0.068 4.291 4.320 0.064 0.000 0.217 151 A C 1.158 178.304 177.584 -0.731 0.000 1.175 151 A CA 1.012 52.665 52.037 -0.640 0.000 0.627 151 A CB -0.115 18.280 19.000 -1.008 0.000 0.815 151 A HN 0.407 nan 8.150 nan 0.000 0.443 152 F N -1.021 118.858 119.950 -0.118 0.000 2.729 152 F HA 0.478 5.044 4.527 0.064 0.000 0.315 152 F C 1.258 177.115 175.800 0.094 0.000 1.102 152 F CA -0.235 57.734 58.000 -0.052 0.000 1.204 152 F CB -0.223 38.673 39.000 -0.172 0.000 1.052 152 F HN 0.401 nan 8.300 nan 0.000 0.551 153 G N 0.765 109.693 108.800 0.215 0.000 2.880 153 G HA2 -0.095 3.903 3.960 0.064 0.000 0.617 153 G HA3 -0.095 3.903 3.960 0.064 0.000 0.617 153 G C -1.021 174.063 174.900 0.306 0.000 1.493 153 G CA -0.729 44.501 45.100 0.218 0.000 0.916 153 G HN 0.104 nan 8.290 nan 0.000 0.553 154 V N 3.460 123.500 119.914 0.210 0.000 2.313 154 V HA 0.523 4.681 4.120 0.064 0.000 0.278 154 V C -1.087 175.056 176.094 0.082 0.000 1.017 154 V CA -0.604 61.786 62.300 0.150 0.000 0.823 154 V CB 0.993 32.880 31.823 0.107 0.000 1.010 154 V HN 0.865 nan 8.190 nan 0.000 0.443 155 P HA 0.426 nan 4.420 nan 0.000 0.284 155 P C 1.002 178.298 177.300 -0.007 0.000 1.292 155 P CA -0.481 62.635 63.100 0.026 0.000 0.800 155 P CB 1.203 32.919 31.700 0.026 0.000 1.188 156 V N -1.024 118.890 119.914 0.000 0.000 2.379 156 V HA -0.055 4.103 4.120 0.064 0.000 0.245 156 V C 1.172 177.250 176.094 -0.027 0.000 1.044 156 V CA 1.519 63.813 62.300 -0.010 0.000 1.036 156 V CB -0.766 31.058 31.823 0.001 0.000 0.664 156 V HN 0.458 nan 8.190 nan 0.000 0.453 157 R N -0.134 120.351 120.500 -0.024 0.000 2.803 157 R HA 0.492 4.871 4.340 0.064 0.000 0.276 157 R C 0.072 176.327 176.300 -0.076 0.000 0.978 157 R CA -0.187 55.888 56.100 -0.041 0.000 0.939 157 R CB 1.543 31.843 30.300 0.000 0.000 1.179 157 R HN 0.334 nan 8.270 nan 0.000 0.472 158 T N -1.229 113.256 114.554 -0.114 0.000 2.701 158 T HA -0.055 4.334 4.350 0.064 0.000 0.303 158 T C 1.372 175.969 174.700 -0.172 0.000 1.030 158 T CA -0.121 61.907 62.100 -0.120 0.000 1.010 158 T CB 0.219 69.024 68.868 -0.104 0.000 1.007 158 T HN 0.687 nan 8.240 nan 0.000 0.532 159 Y N -0.147 119.998 120.300 -0.259 0.000 2.403 159 Y HA 0.063 4.651 4.550 0.063 0.000 0.291 159 Y C 2.048 177.641 175.900 -0.512 0.000 1.143 159 Y CA 1.018 58.940 58.100 -0.297 0.000 1.257 159 Y CB -1.575 36.771 38.460 -0.190 0.000 0.984 159 Y HN 0.713 nan 8.280 nan 0.000 0.550 160 T N -3.309 110.501 114.554 -1.239 0.000 3.163 160 T HA 0.147 4.536 4.350 0.064 0.000 0.252 160 T C 0.194 174.490 174.700 -0.673 0.000 1.056 160 T CA 0.321 61.804 62.100 -1.028 0.000 0.947 160 T CB -0.750 67.633 68.868 -0.808 0.000 1.016 160 T HN 0.686 nan 8.240 nan 0.000 0.554 161 H N -0.811 118.134 119.070 -0.208 0.000 3.415 161 H HA -0.146 4.449 4.556 0.064 0.000 0.213 161 H C 0.257 175.515 175.328 -0.116 0.000 1.091 161 H CA 1.091 57.063 56.048 -0.127 0.000 1.182 161 H CB -1.825 27.875 29.762 -0.103 0.000 1.160 161 H HN 0.740 nan 8.280 nan 0.000 0.319 162 E N 1.633 121.770 120.200 -0.105 0.000 2.415 162 E HA 0.303 4.692 4.350 0.064 0.000 0.262 162 E C 0.148 176.698 176.600 -0.082 0.000 1.038 162 E CA -0.139 56.206 56.400 -0.091 0.000 0.921 162 E CB 0.853 30.480 29.700 -0.122 0.000 0.950 162 E HN 0.115 nan 8.360 nan 0.000 0.438 163 V N 4.369 124.236 119.914 -0.077 0.000 2.637 163 V HA 0.006 4.164 4.120 0.064 0.000 0.296 163 V C 0.157 176.184 176.094 -0.110 0.000 1.046 163 V CA -0.352 61.901 62.300 -0.078 0.000 1.066 163 V CB 1.283 33.065 31.823 -0.070 0.000 0.968 163 V HN 0.485 nan 8.190 nan 0.000 0.483 164 V N 4.667 124.524 119.914 -0.096 0.000 2.508 164 V HA 0.101 4.260 4.120 0.064 0.000 0.281 164 V C 0.831 176.851 176.094 -0.124 0.000 1.041 164 V CA 0.191 62.427 62.300 -0.107 0.000 1.016 164 V CB 1.445 33.217 31.823 -0.085 0.000 0.984 164 V HN 1.035 nan 8.190 nan 0.000 0.478 165 T N 5.540 119.990 114.554 -0.173 0.000 2.930 165 T HA 0.247 4.636 4.350 0.064 0.000 0.306 165 T C 0.863 175.504 174.700 -0.098 0.000 1.045 165 T CA -0.064 61.870 62.100 -0.276 0.000 1.134 165 T CB 0.192 68.771 68.868 -0.481 0.000 0.961 165 T HN 0.536 nan 8.240 nan 0.000 0.545 166 L N 3.521 124.712 121.223 -0.054 0.000 2.640 166 L HA 0.189 4.567 4.340 0.064 0.000 0.230 166 L C 1.493 178.477 176.870 0.189 0.000 1.123 166 L CA -0.302 54.589 54.840 0.084 0.000 0.900 166 L CB -0.034 42.078 42.059 0.088 0.000 1.146 166 L HN 0.686 nan 8.230 nan 0.000 0.484 167 W N -0.213 121.010 121.300 -0.129 0.000 2.421 167 W HA -0.126 4.570 4.660 0.059 0.000 0.270 167 W C 1.489 177.725 176.519 -0.472 0.000 1.233 167 W CA 0.445 57.560 57.345 -0.382 0.000 1.226 167 W CB -0.816 28.221 29.460 -0.704 0.000 1.121 167 W HN 0.214 nan 8.180 nan 0.000 0.579 168 Y N -0.861 119.658 120.300 0.365 0.000 2.507 168 Y HA 0.275 4.860 4.550 0.058 0.000 0.254 168 Y C 1.189 177.304 175.900 0.358 0.000 1.171 168 Y CA -0.739 57.566 58.100 0.343 0.000 1.238 168 Y CB -0.429 38.155 38.460 0.207 0.000 1.148 168 Y HN -0.333 nan 8.280 nan 0.000 0.525 169 R N 1.862 122.550 120.500 0.313 0.000 2.389 169 R HA 0.531 4.910 4.340 0.064 0.000 0.295 169 R C 0.226 176.485 176.300 -0.068 0.000 1.075 169 R CA -0.185 55.991 56.100 0.127 0.000 1.005 169 R CB 0.436 30.757 30.300 0.035 0.000 0.987 169 R HN 0.240 nan 8.270 nan 0.000 0.452 170 A N 6.177 128.819 122.820 -0.297 0.000 2.425 170 A HA 0.208 4.567 4.320 0.064 0.000 0.242 170 A C -1.627 175.575 177.584 -0.638 0.000 1.077 170 A CA -1.234 50.236 52.037 -0.945 0.000 0.781 170 A CB 0.140 18.854 19.000 -0.476 0.000 1.020 170 A HN 0.736 nan 8.150 nan 0.000 0.494 171 P HA -0.149 nan 4.420 nan 0.000 0.221 171 P C 1.069 178.451 177.300 0.137 0.000 1.150 171 P CA 1.317 64.304 63.100 -0.188 0.000 0.800 171 P CB 0.047 31.782 31.700 0.058 0.000 0.787 172 E N 0.838 121.167 120.200 0.215 0.000 2.153 172 E HA -0.157 4.231 4.350 0.064 0.000 0.194 172 E C 2.040 178.755 176.600 0.191 0.000 0.988 172 E CA 1.102 57.710 56.400 0.347 0.000 0.811 172 E CB -1.216 28.725 29.700 0.402 0.000 0.746 172 E HN 0.304 nan 8.360 nan 0.000 0.466 173 I N 0.902 121.500 120.570 0.048 0.000 2.286 173 I HA -0.198 4.011 4.170 0.064 0.000 0.245 173 I C 2.626 178.763 176.117 0.034 0.000 1.104 173 I CA 0.738 62.043 61.300 0.009 0.000 1.397 173 I CB -0.206 37.662 38.000 -0.220 0.000 1.072 173 I HN 0.012 nan 8.210 nan 0.000 0.417 174 L N 0.169 121.393 121.223 0.000 0.000 2.201 174 L HA -0.138 4.241 4.340 0.064 0.000 0.212 174 L C 2.110 179.020 176.870 0.065 0.000 1.105 174 L CA 0.997 55.839 54.840 0.003 0.000 0.775 174 L CB -0.328 41.700 42.059 -0.051 0.000 0.913 174 L HN 0.264 nan 8.230 nan 0.000 0.440 175 L N -0.154 121.139 121.223 0.117 0.000 2.627 175 L HA 0.130 4.508 4.340 0.064 0.000 0.233 175 L C 1.288 178.227 176.870 0.116 0.000 1.144 175 L CA 0.479 55.410 54.840 0.151 0.000 0.892 175 L CB -0.352 41.802 42.059 0.158 0.000 1.039 175 L HN 0.473 nan 8.230 nan 0.000 0.442 176 G N -0.802 108.060 108.800 0.104 0.000 2.132 176 G HA2 -0.286 3.713 3.960 0.064 0.000 0.234 176 G HA3 -0.286 3.713 3.960 0.064 0.000 0.234 176 G C 0.290 175.237 174.900 0.079 0.000 0.989 176 G CA -0.057 45.092 45.100 0.082 0.000 0.676 176 G HN 0.317 nan 8.290 nan 0.000 0.522 177 C N 0.413 119.790 119.300 0.128 0.000 2.653 177 C HA 0.486 4.984 4.460 0.064 0.000 0.421 177 C C 2.020 177.039 174.990 0.048 0.000 1.334 177 C CA 0.803 59.896 59.018 0.125 0.000 1.885 177 C CB 0.203 28.080 27.740 0.227 0.000 2.645 177 C HN 0.575 nan 8.230 nan 0.000 0.601 178 K N 2.535 122.831 120.400 -0.175 0.000 2.284 178 K HA 0.078 4.436 4.320 0.064 0.000 0.198 178 K C -0.598 175.491 176.600 -0.851 0.000 1.048 178 K CA 1.074 57.037 56.287 -0.540 0.000 0.987 178 K CB 0.193 32.231 32.500 -0.770 0.000 0.800 178 K HN 0.698 nan 8.250 nan 0.000 0.486 179 Y N 1.333 121.496 120.300 -0.229 0.000 2.842 179 Y HA 0.214 4.797 4.550 0.056 0.000 0.334 179 Y C -0.680 175.125 175.900 -0.158 0.000 1.019 179 Y CA -1.745 56.195 58.100 -0.266 0.000 1.258 179 Y CB -0.068 38.327 38.460 -0.108 0.000 1.106 179 Y HN -0.035 nan 8.280 nan 0.000 0.545 180 Y N -0.644 119.748 120.300 0.154 0.000 2.374 180 Y HA 0.783 5.363 4.550 0.051 0.000 0.322 180 Y C 0.536 176.496 175.900 0.100 0.000 1.275 180 Y CA -1.764 56.409 58.100 0.121 0.000 1.307 180 Y CB 0.600 39.113 38.460 0.089 0.000 1.282 180 Y HN 0.330 nan 8.280 nan 0.000 0.509 181 S N -1.399 114.468 115.700 0.278 0.000 2.751 181 S HA 0.293 4.802 4.470 0.064 0.000 0.310 181 S C 0.958 175.600 174.600 0.070 0.000 1.128 181 S CA -0.166 58.114 58.200 0.134 0.000 0.931 181 S CB 0.860 64.115 63.200 0.093 0.000 1.177 181 S HN 0.952 nan 8.310 nan 0.000 0.530 182 T N -1.557 112.946 114.554 -0.085 0.000 2.848 182 T HA -0.142 4.247 4.350 0.064 0.000 0.269 182 T C 1.846 176.454 174.700 -0.152 0.000 1.081 182 T CA 1.461 63.334 62.100 -0.378 0.000 1.125 182 T CB -1.115 67.260 68.868 -0.822 0.000 0.848 182 T HN 1.033 nan 8.240 nan 0.000 0.503 183 A N 1.473 124.294 122.820 0.002 0.000 2.121 183 A HA 0.171 4.530 4.320 0.064 0.000 0.218 183 A C 2.641 180.321 177.584 0.160 0.000 1.154 183 A CA 1.276 53.371 52.037 0.097 0.000 0.679 183 A CB -0.911 18.146 19.000 0.096 0.000 0.795 183 A HN 0.831 nan 8.150 nan 0.000 0.458 184 V N -2.300 117.692 119.914 0.131 0.000 2.515 184 V HA -0.159 3.999 4.120 0.064 0.000 0.250 184 V C 1.588 177.807 176.094 0.208 0.000 1.058 184 V CA 2.259 64.638 62.300 0.132 0.000 1.064 184 V CB -0.683 31.147 31.823 0.012 0.000 0.675 184 V HN 0.371 nan 8.190 nan 0.000 0.461 185 D N 0.614 121.145 120.400 0.218 0.000 2.183 185 D HA -0.011 4.667 4.640 0.064 0.000 0.203 185 D C 2.235 178.687 176.300 0.254 0.000 0.969 185 D CA 1.180 55.329 54.000 0.249 0.000 0.842 185 D CB -0.062 40.963 40.800 0.376 0.000 0.957 185 D HN 0.404 nan 8.370 nan 0.000 0.484 186 I N 0.606 121.343 120.570 0.278 0.000 2.163 186 I HA -0.242 3.967 4.170 0.064 0.000 0.243 186 I C 2.412 178.663 176.117 0.224 0.000 1.085 186 I CA 0.892 62.329 61.300 0.227 0.000 1.347 186 I CB -1.127 36.997 38.000 0.206 0.000 1.044 186 I HN 0.283 nan 8.210 nan 0.000 0.408 187 W N 2.206 123.569 121.300 0.106 0.000 2.333 187 W HA -0.258 4.403 4.660 0.000 0.000 0.316 187 W C 2.624 179.238 176.519 0.158 0.000 1.215 187 W CA 2.135 59.547 57.345 0.113 0.000 1.278 187 W CB -0.411 29.106 29.460 0.094 0.000 1.154 187 W HN 0.113 nan 8.180 nan 0.000 0.486 188 S N 1.218 117.173 115.700 0.426 0.000 2.383 188 S HA -0.243 4.266 4.470 0.064 0.000 0.229 188 S C 1.679 176.392 174.600 0.189 0.000 1.030 188 S CA 1.607 60.015 58.200 0.345 0.000 1.002 188 S CB -0.838 62.508 63.200 0.244 0.000 0.829 188 S HN 0.275 nan 8.310 nan 0.000 0.467 189 L N 2.093 123.393 121.223 0.128 0.000 2.109 189 L HA 0.125 4.504 4.340 0.064 0.000 0.207 189 L C 2.221 179.166 176.870 0.124 0.000 1.086 189 L CA 1.737 56.633 54.840 0.092 0.000 0.760 189 L CB -1.326 40.780 42.059 0.079 0.000 0.910 189 L HN 0.278 nan 8.230 nan 0.000 0.437 190 G N -1.044 107.801 108.800 0.075 0.000 2.446 190 G HA2 -0.288 3.710 3.960 0.064 0.000 0.217 190 G HA3 -0.288 3.710 3.960 0.064 0.000 0.217 190 G C 1.601 176.499 174.900 -0.004 0.000 1.168 190 G CA 1.057 46.183 45.100 0.044 0.000 0.771 190 G HN 0.524 nan 8.290 nan 0.000 0.551 191 C N 0.308 119.573 119.300 -0.057 0.000 2.413 191 C HA 0.033 4.532 4.460 0.064 0.000 0.276 191 C C 2.833 177.910 174.990 0.146 0.000 1.248 191 C CA 0.495 59.509 59.018 -0.007 0.000 1.742 191 C CB -0.958 26.888 27.740 0.176 0.000 2.017 191 C HN 0.469 nan 8.230 nan 0.000 0.481 192 I N -0.114 120.592 120.570 0.227 0.000 2.439 192 I HA -0.148 4.061 4.170 0.064 0.000 0.251 192 I C 2.408 178.657 176.117 0.220 0.000 1.139 192 I CA 1.171 62.593 61.300 0.203 0.000 1.438 192 I CB -0.501 37.540 38.000 0.067 0.000 1.085 192 I HN 0.257 nan 8.210 nan 0.000 0.427 193 F N 2.373 122.343 119.950 0.033 0.000 2.075 193 F HA -0.218 4.343 4.527 0.056 0.000 0.297 193 F C 2.460 178.253 175.800 -0.012 0.000 1.113 193 F CA 1.413 59.430 58.000 0.029 0.000 1.218 193 F CB -0.876 38.123 39.000 -0.002 0.000 0.984 193 F HN 0.020 nan 8.300 nan 0.000 0.472 194 A N -0.084 122.634 122.820 -0.170 0.000 1.902 194 A HA -0.245 4.114 4.320 0.064 0.000 0.217 194 A C 2.298 179.770 177.584 -0.187 0.000 1.181 194 A CA 1.784 53.618 52.037 -0.338 0.000 0.623 194 A CB -1.058 17.720 19.000 -0.371 0.000 0.818 194 A HN 0.590 nan 8.150 nan 0.000 0.443 195 E N -0.771 119.390 120.200 -0.064 0.000 2.150 195 E HA -0.135 4.254 4.350 0.064 0.000 0.193 195 E C 2.024 178.639 176.600 0.024 0.000 0.985 195 E CA 0.984 57.375 56.400 -0.015 0.000 0.814 195 E CB -0.174 29.585 29.700 0.099 0.000 0.752 195 E HN 0.651 nan 8.360 nan 0.000 0.466 196 M N -0.014 119.638 119.600 0.086 0.000 2.159 196 M HA -0.149 4.369 4.480 0.064 0.000 0.263 196 M C 2.234 178.573 176.300 0.064 0.000 1.063 196 M CA 0.984 56.356 55.300 0.120 0.000 1.110 196 M CB 0.065 32.808 32.600 0.239 0.000 1.374 196 M HN 0.102 nan 8.290 nan 0.000 0.411 197 V N -0.051 119.871 119.914 0.013 0.000 2.379 197 V HA -0.193 3.966 4.120 0.064 0.000 0.245 197 V C 2.499 178.552 176.094 -0.067 0.000 1.044 197 V CA 2.260 64.537 62.300 -0.039 0.000 1.036 197 V CB -0.977 30.751 31.823 -0.158 0.000 0.664 197 V HN 0.620 nan 8.190 nan 0.000 0.453 198 T N -3.376 111.119 114.554 -0.099 0.000 3.037 198 T HA 0.076 4.465 4.350 0.064 0.000 0.251 198 T C 1.170 175.821 174.700 -0.081 0.000 1.079 198 T CA 0.341 62.377 62.100 -0.107 0.000 1.067 198 T CB 0.008 68.784 68.868 -0.154 0.000 0.948 198 T HN 0.367 nan 8.240 nan 0.000 0.496 199 R N -0.069 120.396 120.500 -0.058 0.000 3.936 199 R HA -0.088 4.291 4.340 0.064 0.000 0.366 199 R C -0.348 175.922 176.300 -0.049 0.000 1.158 199 R CA 0.723 56.798 56.100 -0.041 0.000 0.969 199 R CB -1.772 28.501 30.300 -0.044 0.000 1.504 199 R HN 0.480 nan 8.270 nan 0.000 0.538 200 R N -0.517 119.936 120.500 -0.079 0.000 2.651 200 R HA 0.643 5.022 4.340 0.064 0.000 0.278 200 R C -0.631 175.581 176.300 -0.145 0.000 1.010 200 R CA -0.361 55.675 56.100 -0.108 0.000 0.896 200 R CB 1.801 32.014 30.300 -0.144 0.000 1.211 200 R HN 0.147 nan 8.270 nan 0.000 0.456 201 A N 2.332 125.047 122.820 -0.175 0.000 2.540 201 A HA -0.014 4.344 4.320 0.064 0.000 0.239 201 A C 0.998 178.339 177.584 -0.406 0.000 1.061 201 A CA -0.100 51.778 52.037 -0.265 0.000 0.758 201 A CB 0.206 18.894 19.000 -0.520 0.000 0.991 201 A HN 0.713 nan 8.150 nan 0.000 0.502 202 L N 1.905 122.849 121.223 -0.465 0.000 2.072 202 L HA 0.188 4.567 4.340 0.064 0.000 0.205 202 L C 0.124 176.491 176.870 -0.838 0.000 1.079 202 L CA 1.839 56.237 54.840 -0.737 0.000 0.752 202 L CB -0.294 41.176 42.059 -0.983 0.000 0.906 202 L HN 0.594 nan 8.230 nan 0.000 0.436 203 F N 1.070 120.808 119.950 -0.353 0.000 2.622 203 F HA 0.406 4.969 4.527 0.059 0.000 0.338 203 F C -2.175 173.275 175.800 -0.582 0.000 1.334 203 F CA -2.864 54.930 58.000 -0.343 0.000 1.179 203 F CB 0.217 39.119 39.000 -0.164 0.000 1.471 203 F HN 0.011 nan 8.300 nan 0.000 0.576 204 P HA 0.168 nan 4.420 nan 0.000 0.231 204 P C 0.612 177.499 177.300 -0.687 0.000 1.811 204 P CA 0.230 62.373 63.100 -1.595 0.000 1.051 204 P CB 0.411 31.163 31.700 -1.580 0.000 1.951 205 G N 2.198 110.859 108.800 -0.232 0.000 2.483 205 G HA2 0.174 4.173 3.960 0.064 0.000 0.248 205 G HA3 0.174 4.173 3.960 0.064 0.000 0.248 205 G C 0.469 175.489 174.900 0.200 0.000 1.248 205 G CA -0.397 44.713 45.100 0.017 0.000 0.838 205 G HN 0.326 nan 8.290 nan 0.000 0.566 206 D N -1.436 119.024 120.400 0.100 0.000 2.440 206 D HA 0.142 4.821 4.640 0.064 0.000 0.216 206 D C 0.709 177.037 176.300 0.045 0.000 1.150 206 D CA 0.193 54.265 54.000 0.120 0.000 0.832 206 D CB 0.191 41.052 40.800 0.101 0.000 0.992 206 D HN 0.455 nan 8.370 nan 0.000 0.502 207 S N -1.605 114.099 115.700 0.006 0.000 2.615 207 S HA 0.295 4.804 4.470 0.064 0.000 0.269 207 S C 0.462 175.019 174.600 -0.072 0.000 1.161 207 S CA -0.827 57.352 58.200 -0.035 0.000 0.817 207 S CB 1.497 64.660 63.200 -0.060 0.000 1.131 207 S HN -0.124 nan 8.310 nan 0.000 0.467 208 E N -0.159 119.990 120.200 -0.085 0.000 2.110 208 E HA -0.082 4.306 4.350 0.064 0.000 0.193 208 E C 1.462 177.931 176.600 -0.219 0.000 0.988 208 E CA 1.225 57.558 56.400 -0.112 0.000 0.804 208 E CB -0.233 29.421 29.700 -0.077 0.000 0.745 208 E HN 0.562 nan 8.360 nan 0.000 0.458 209 I N 1.284 121.683 120.570 -0.285 0.000 2.617 209 I HA -0.163 4.045 4.170 0.064 0.000 0.256 209 I C 1.761 177.482 176.117 -0.659 0.000 1.167 209 I CA 1.146 62.109 61.300 -0.562 0.000 1.469 209 I CB 0.098 37.745 38.000 -0.589 0.000 1.098 209 I HN -0.064 nan 8.210 nan 0.000 0.436 210 D N -0.568 119.621 120.400 -0.351 0.000 2.149 210 D HA -0.246 4.433 4.640 0.064 0.000 0.201 210 D C 2.130 178.308 176.300 -0.204 0.000 0.972 210 D CA 1.040 54.908 54.000 -0.220 0.000 0.835 210 D CB 0.044 40.781 40.800 -0.105 0.000 0.966 210 D HN 0.289 nan 8.370 nan 0.000 0.476 211 Q N -0.000 119.687 119.800 -0.188 0.000 2.046 211 Q HA -0.032 4.347 4.340 0.064 0.000 0.200 211 Q C 2.174 177.999 176.000 -0.292 0.000 0.975 211 Q CA 1.255 56.965 55.803 -0.156 0.000 0.836 211 Q CB -0.422 28.267 28.738 -0.082 0.000 0.896 211 Q HN 0.384 nan 8.270 nan 0.000 0.428 212 L N -0.605 120.380 121.223 -0.397 0.000 2.012 212 L HA -0.180 4.199 4.340 0.064 0.000 0.210 212 L C 2.120 178.513 176.870 -0.795 0.000 1.073 212 L CA 1.095 55.539 54.840 -0.660 0.000 0.748 212 L CB -0.501 41.110 42.059 -0.746 0.000 0.891 212 L HN 0.272 nan 8.230 nan 0.000 0.431 213 F N 0.135 119.672 119.950 -0.689 0.000 2.234 213 F HA -0.098 4.465 4.527 0.060 0.000 0.299 213 F C 2.673 178.120 175.800 -0.589 0.000 1.087 213 F CA 0.852 58.506 58.000 -0.576 0.000 1.340 213 F CB -0.916 37.954 39.000 -0.216 0.000 1.031 213 F HN 0.015 nan 8.300 nan 0.000 0.500 214 R N 0.290 120.648 120.500 -0.236 0.000 2.083 214 R HA -0.166 4.212 4.340 0.064 0.000 0.237 214 R C 2.253 178.396 176.300 -0.261 0.000 1.137 214 R CA 1.664 57.639 56.100 -0.210 0.000 0.951 214 R CB -0.630 29.614 30.300 -0.094 0.000 0.851 214 R HN 0.258 nan 8.270 nan 0.000 0.434 215 I N 0.164 120.427 120.570 -0.510 0.000 2.163 215 I HA -0.297 3.912 4.170 0.064 0.000 0.243 215 I C 1.870 177.981 176.117 -0.011 0.000 1.085 215 I CA 1.348 62.273 61.300 -0.625 0.000 1.347 215 I CB -0.361 37.345 38.000 -0.490 0.000 1.044 215 I HN 0.044 nan 8.210 nan 0.000 0.408 216 F N 0.806 120.713 119.950 -0.070 0.000 2.234 216 F HA -0.098 4.462 4.527 0.056 0.000 0.299 216 F C 2.575 178.302 175.800 -0.123 0.000 1.087 216 F CA 0.991 59.031 58.000 0.066 0.000 1.340 216 F CB -1.142 37.960 39.000 0.170 0.000 1.031 216 F HN 0.075 nan 8.300 nan 0.000 0.500 217 R N -0.194 120.099 120.500 -0.345 0.000 2.189 217 R HA -0.092 4.286 4.340 0.064 0.000 0.223 217 R C 1.425 177.598 176.300 -0.211 0.000 1.092 217 R CA 1.647 57.363 56.100 -0.640 0.000 0.989 217 R CB -0.202 29.509 30.300 -0.981 0.000 0.876 217 R HN 0.188 nan 8.270 nan 0.000 0.457 218 T N 0.258 114.783 114.554 -0.048 0.000 3.045 218 T HA 0.173 4.561 4.350 0.064 0.000 0.239 218 T C 1.453 176.178 174.700 0.042 0.000 1.008 218 T CA 0.385 62.487 62.100 0.004 0.000 1.143 218 T CB 0.224 69.180 68.868 0.146 0.000 0.894 218 T HN 0.123 nan 8.240 nan 0.000 0.451 219 L N 0.661 121.966 121.223 0.137 0.000 2.607 219 L HA 0.401 4.779 4.340 0.064 0.000 0.228 219 L C 0.992 178.062 176.870 0.334 0.000 1.123 219 L CA -0.247 54.699 54.840 0.176 0.000 0.890 219 L CB -0.124 41.964 42.059 0.049 0.000 1.103 219 L HN 0.418 nan 8.230 nan 0.000 0.468 220 G N 0.265 109.262 108.800 0.328 0.000 2.788 220 G HA2 -0.186 3.813 3.960 0.064 0.000 0.686 220 G HA3 -0.186 3.813 3.960 0.064 0.000 0.686 220 G C -0.223 174.858 174.900 0.302 0.000 1.147 220 G CA -0.890 44.403 45.100 0.321 0.000 0.755 220 G HN -0.067 nan 8.290 nan 0.000 0.634 221 T N 5.072 119.722 114.554 0.160 0.000 2.831 221 T HA 0.388 4.777 4.350 0.064 0.000 0.291 221 T C -1.077 173.436 174.700 -0.311 0.000 0.981 221 T CA 0.597 62.514 62.100 -0.305 0.000 1.174 221 T CB 0.810 69.570 68.868 -0.180 0.000 0.929 221 T HN 0.655 nan 8.240 nan 0.000 0.532 222 P HA 0.334 nan 4.420 nan 0.000 0.274 222 P C -0.944 176.233 177.300 -0.204 0.000 1.231 222 P CA -0.404 62.411 63.100 -0.475 0.000 0.790 222 P CB 0.916 32.099 31.700 -0.862 0.000 0.951 223 D N -0.746 119.591 120.400 -0.104 0.000 2.752 223 D HA 0.147 4.826 4.640 0.064 0.000 0.313 223 D C 0.680 176.937 176.300 -0.072 0.000 1.225 223 D CA -0.575 53.370 54.000 -0.091 0.000 0.976 223 D CB 0.067 40.846 40.800 -0.035 0.000 1.443 223 D HN 0.107 nan 8.370 nan 0.000 0.515 224 E N -0.459 119.688 120.200 -0.088 0.000 2.338 224 E HA -0.027 4.361 4.350 0.064 0.000 0.197 224 E C 1.877 178.481 176.600 0.008 0.000 1.007 224 E CA 0.415 56.778 56.400 -0.062 0.000 0.849 224 E CB -0.001 29.650 29.700 -0.081 0.000 0.774 224 E HN 0.340 nan 8.360 nan 0.000 0.506 225 V N 0.985 120.911 119.914 0.021 0.000 2.323 225 V HA -0.187 3.972 4.120 0.064 0.000 0.244 225 V C 2.461 178.601 176.094 0.076 0.000 1.041 225 V CA 1.792 64.118 62.300 0.043 0.000 1.025 225 V CB -0.329 31.518 31.823 0.041 0.000 0.656 225 V HN 0.229 nan 8.190 nan 0.000 0.451 226 V N -5.178 114.803 119.914 0.112 0.000 3.354 226 V HA 0.155 4.313 4.120 0.064 0.000 0.258 226 V C 0.559 176.791 176.094 0.230 0.000 1.159 226 V CA 0.057 62.450 62.300 0.156 0.000 1.125 226 V CB 0.183 32.131 31.823 0.209 0.000 0.774 226 V HN 0.556 nan 8.190 nan 0.000 0.464 227 W N 2.484 123.779 121.300 -0.008 0.000 2.534 227 W HA 0.596 5.372 4.660 0.193 0.000 0.292 227 W C -3.413 173.079 176.519 -0.046 0.000 1.027 227 W CA -3.236 54.104 57.345 -0.008 0.000 1.304 227 W CB 1.184 30.626 29.460 -0.030 0.000 1.187 227 W HN 0.058 nan 8.180 nan 0.000 0.356 228 P HA 0.243 nan 4.420 nan 0.000 0.263 228 P C 0.872 178.191 177.300 0.032 0.000 1.195 228 P CA 2.230 65.389 63.100 0.099 0.000 0.762 228 P CB 0.755 32.519 31.700 0.107 0.000 0.799 229 G N 2.076 110.806 108.800 -0.116 0.000 2.213 229 G HA2 -0.317 3.682 3.960 0.064 0.000 0.236 229 G HA3 -0.317 3.682 3.960 0.064 0.000 0.236 229 G C 1.034 175.686 174.900 -0.413 0.000 0.991 229 G CA 0.147 45.132 45.100 -0.192 0.000 0.629 229 G HN 0.495 nan 8.290 nan 0.000 0.517 230 V N 2.034 121.542 119.914 -0.677 0.000 2.332 230 V HA -0.162 3.996 4.120 0.064 0.000 0.248 230 V C 3.072 178.631 176.094 -0.892 0.000 1.055 230 V CA 4.055 65.739 62.300 -1.026 0.000 1.038 230 V CB -0.654 30.445 31.823 -1.205 0.000 0.651 230 V HN 1.119 nan 8.190 nan 0.000 0.450 231 T N -3.249 110.766 114.554 -0.899 0.000 3.007 231 T HA -0.085 4.303 4.350 0.064 0.000 0.270 231 T C 1.684 176.087 174.700 -0.495 0.000 1.107 231 T CA 1.475 62.891 62.100 -1.141 0.000 1.118 231 T CB -0.321 68.145 68.868 -0.670 0.000 0.889 231 T HN 0.467 nan 8.240 nan 0.000 0.506 232 S N 0.641 116.140 115.700 -0.335 0.000 2.548 232 S HA 0.375 4.883 4.470 0.064 0.000 0.215 232 S C 0.729 175.265 174.600 -0.106 0.000 0.976 232 S CA -0.219 57.884 58.200 -0.161 0.000 0.908 232 S CB -0.356 62.767 63.200 -0.127 0.000 0.781 232 S HN 0.527 nan 8.310 nan 0.000 0.519 233 M N 1.774 121.290 119.600 -0.140 0.000 2.248 233 M HA 0.126 4.644 4.480 0.064 0.000 0.337 233 M C -1.633 174.683 176.300 0.026 0.000 1.121 233 M CA -1.634 53.632 55.300 -0.057 0.000 1.155 233 M CB -0.018 32.522 32.600 -0.100 0.000 1.514 233 M HN -0.141 nan 8.290 nan 0.000 0.452 234 P HA -0.186 nan 4.420 nan 0.000 0.217 234 P C 0.076 177.407 177.300 0.051 0.000 1.151 234 P CA 1.411 64.531 63.100 0.034 0.000 0.849 234 P CB 0.181 31.897 31.700 0.027 0.000 0.787 235 D N -3.634 116.820 120.400 0.089 0.000 2.402 235 D HA 0.049 4.728 4.640 0.064 0.000 0.216 235 D C 0.083 176.476 176.300 0.155 0.000 1.128 235 D CA -0.291 53.772 54.000 0.105 0.000 0.833 235 D CB -0.425 40.445 40.800 0.117 0.000 0.971 235 D HN 0.214 nan 8.370 nan 0.000 0.503 236 Y N 2.190 122.498 120.300 0.014 0.000 2.359 236 Y HA 0.195 4.784 4.550 0.065 0.000 0.330 236 Y C -0.127 175.539 175.900 -0.391 0.000 1.143 236 Y CA -0.004 58.056 58.100 -0.067 0.000 1.318 236 Y CB 0.547 38.959 38.460 -0.080 0.000 1.234 236 Y HN -0.376 nan 8.280 nan 0.000 0.522 237 K N 7.554 126.803 120.400 -1.918 0.000 2.507 237 K HA 0.261 4.619 4.320 0.064 0.000 0.252 237 K C -2.362 173.358 176.600 -1.466 0.000 0.943 237 K CA -2.018 53.447 56.287 -1.370 0.000 0.808 237 K CB 1.631 33.470 32.500 -1.102 0.000 1.142 237 K HN 0.391 nan 8.250 nan 0.000 0.426 238 P HA -0.210 nan 4.420 nan 0.000 0.218 238 P C 0.917 178.055 177.300 -0.269 0.000 1.146 238 P CA 1.438 64.365 63.100 -0.289 0.000 0.820 238 P CB 0.295 31.928 31.700 -0.112 0.000 0.778 239 S N -3.051 112.463 115.700 -0.311 0.000 2.603 239 S HA 0.034 4.543 4.470 0.064 0.000 0.220 239 S C 0.548 175.119 174.600 -0.048 0.000 0.967 239 S CA -0.307 57.802 58.200 -0.153 0.000 0.920 239 S CB -1.012 62.123 63.200 -0.110 0.000 0.773 239 S HN -0.136 nan 8.310 nan 0.000 0.529 240 F N 3.848 123.725 119.950 -0.121 0.000 2.623 240 F HA 0.267 4.831 4.527 0.062 0.000 0.386 240 F C -1.968 173.701 175.800 -0.218 0.000 1.068 240 F CA -2.418 55.547 58.000 -0.057 0.000 1.265 240 F CB -0.787 38.222 39.000 0.015 0.000 1.026 240 F HN 0.086 nan 8.300 nan 0.000 0.568 241 P HA 0.093 nan 4.420 nan 0.000 0.269 241 P C -0.990 176.016 177.300 -0.491 0.000 1.215 241 P CA -0.270 62.489 63.100 -0.568 0.000 0.780 241 P CB 0.444 31.443 31.700 -1.168 0.000 0.898 242 K N 2.026 122.175 120.400 -0.418 0.000 2.357 242 K HA 0.246 4.605 4.320 0.064 0.000 0.251 242 K C -0.604 175.895 176.600 -0.167 0.000 1.069 242 K CA -0.304 55.866 56.287 -0.195 0.000 0.994 242 K CB 0.685 33.111 32.500 -0.122 0.000 1.411 242 K HN 0.474 nan 8.250 nan 0.000 0.450 243 W N 1.267 122.550 121.300 -0.028 0.000 2.449 243 W HA 0.410 5.107 4.660 0.063 0.000 0.331 243 W C 0.390 176.926 176.519 0.027 0.000 1.119 243 W CA -1.009 56.338 57.345 0.004 0.000 1.240 243 W CB 1.401 30.879 29.460 0.030 0.000 1.251 243 W HN 0.451 nan 8.180 nan 0.000 0.576 244 A N 3.060 126.049 122.820 0.282 0.000 2.322 244 A HA 0.423 4.781 4.320 0.064 0.000 0.269 244 A C 0.202 177.898 177.584 0.187 0.000 1.094 244 A CA -0.551 51.598 52.037 0.186 0.000 0.807 244 A CB 0.399 19.479 19.000 0.134 0.000 1.047 244 A HN 0.686 nan 8.150 nan 0.000 0.487 245 R N 1.100 121.698 120.500 0.164 0.000 2.543 245 R HA 0.215 4.593 4.340 0.064 0.000 0.277 245 R C -0.156 176.202 176.300 0.097 0.000 1.074 245 R CA 0.120 56.310 56.100 0.151 0.000 1.076 245 R CB 0.315 30.721 30.300 0.176 0.000 0.993 245 R HN 0.865 nan 8.270 nan 0.000 0.459 246 Q N 1.594 121.422 119.800 0.046 0.000 2.199 246 Q HA 0.188 4.567 4.340 0.064 0.000 0.232 246 Q C -0.880 175.120 176.000 0.001 0.000 0.969 246 Q CA -0.884 54.920 55.803 0.002 0.000 0.925 246 Q CB 1.010 29.715 28.738 -0.055 0.000 1.198 246 Q HN 0.545 nan 8.270 nan 0.000 0.494 247 D N 0.358 120.761 120.400 0.004 0.000 2.304 247 D HA 0.050 4.729 4.640 0.064 0.000 0.250 247 D C 0.296 176.595 176.300 -0.001 0.000 1.107 247 D CA 0.039 54.074 54.000 0.058 0.000 0.885 247 D CB 0.628 41.452 40.800 0.040 0.000 1.192 247 D HN 0.402 nan 8.370 nan 0.000 0.436 248 F N 1.121 121.035 119.950 -0.060 0.000 2.250 248 F HA -0.211 4.352 4.527 0.060 0.000 0.301 248 F C 2.643 178.377 175.800 -0.109 0.000 1.077 248 F CA 0.945 58.882 58.000 -0.106 0.000 1.348 248 F CB -0.585 38.337 39.000 -0.129 0.000 1.040 248 F HN 0.325 nan 8.300 nan 0.000 0.509 249 S N -0.371 115.373 115.700 0.073 0.000 2.419 249 S HA -0.269 4.239 4.470 0.064 0.000 0.235 249 S C 2.026 176.600 174.600 -0.043 0.000 1.019 249 S CA 1.378 59.583 58.200 0.008 0.000 0.982 249 S CB -0.556 62.652 63.200 0.013 0.000 0.789 249 S HN 0.497 nan 8.310 nan 0.000 0.490 250 K N 0.617 120.978 120.400 -0.066 0.000 2.243 250 K HA 0.113 4.471 4.320 0.064 0.000 0.201 250 K C 1.734 178.243 176.600 -0.151 0.000 1.051 250 K CA 0.851 57.081 56.287 -0.096 0.000 0.970 250 K CB -0.005 32.442 32.500 -0.088 0.000 0.755 250 K HN 0.367 nan 8.250 nan 0.000 0.465 251 V N 0.787 120.570 119.914 -0.219 0.000 2.535 251 V HA -0.085 4.073 4.120 0.064 0.000 0.246 251 V C 1.261 177.194 176.094 -0.269 0.000 1.045 251 V CA 1.114 63.231 62.300 -0.304 0.000 1.058 251 V CB 0.684 32.203 31.823 -0.507 0.000 0.689 251 V HN 0.273 nan 8.190 nan 0.000 0.461 252 V N -2.003 117.781 119.914 -0.216 0.000 2.562 252 V HA 0.484 4.643 4.120 0.064 0.000 0.274 252 V C -2.828 173.175 176.094 -0.152 0.000 1.075 252 V CA -2.001 60.171 62.300 -0.213 0.000 1.204 252 V CB 0.205 31.863 31.823 -0.275 0.000 1.478 252 V HN 0.255 nan 8.190 nan 0.000 0.622 253 P HA 0.356 nan 4.420 nan 0.000 0.272 253 P C -2.294 174.957 177.300 -0.081 0.000 1.223 253 P CA -1.267 61.784 63.100 -0.083 0.000 0.784 253 P CB 0.532 32.189 31.700 -0.071 0.000 0.923 254 P HA 0.192 nan 4.420 nan 0.000 0.241 254 P C -0.125 177.159 177.300 -0.027 0.000 1.783 254 P CA -0.485 62.593 63.100 -0.037 0.000 1.052 254 P CB 0.105 31.792 31.700 -0.022 0.000 1.594 255 L N 2.357 123.546 121.223 -0.057 0.000 2.525 255 L HA 0.036 4.415 4.340 0.064 0.000 0.278 255 L C 0.534 177.394 176.870 -0.016 0.000 1.218 255 L CA 0.356 55.168 54.840 -0.047 0.000 0.878 255 L CB -0.132 41.828 42.059 -0.164 0.000 1.127 255 L HN 0.072 nan 8.230 nan 0.000 0.492 256 D N 2.007 122.433 120.400 0.044 0.000 2.371 256 D HA -0.003 4.675 4.640 0.064 0.000 0.242 256 D C 0.802 177.117 176.300 0.025 0.000 1.218 256 D CA -0.134 53.899 54.000 0.055 0.000 0.945 256 D CB 0.502 41.366 40.800 0.107 0.000 1.137 256 D HN 0.624 nan 8.370 nan 0.000 0.464 257 E N -0.419 119.799 120.200 0.030 0.000 2.130 257 E HA -0.196 4.193 4.350 0.064 0.000 0.196 257 E C 1.147 177.760 176.600 0.022 0.000 0.998 257 E CA 1.483 57.891 56.400 0.013 0.000 0.806 257 E CB -0.137 29.576 29.700 0.020 0.000 0.738 257 E HN 0.470 nan 8.360 nan 0.000 0.459 258 D N -1.286 119.170 120.400 0.092 0.000 2.117 258 D HA -0.078 4.601 4.640 0.064 0.000 0.198 258 D C 1.839 178.112 176.300 -0.044 0.000 0.982 258 D CA 1.410 55.525 54.000 0.191 0.000 0.828 258 D CB -0.468 40.537 40.800 0.341 0.000 0.967 258 D HN 0.355 nan 8.370 nan 0.000 0.464 259 G N 0.510 109.171 108.800 -0.232 0.000 2.403 259 G HA2 -0.213 3.786 3.960 0.064 0.000 0.216 259 G HA3 -0.213 3.786 3.960 0.064 0.000 0.216 259 G C 1.767 176.383 174.900 -0.472 0.000 1.154 259 G CA 0.060 44.622 45.100 -0.896 0.000 0.784 259 G HN 0.171 nan 8.290 nan 0.000 0.538 260 R N 0.208 120.543 120.500 -0.276 0.000 2.081 260 R HA -0.037 4.342 4.340 0.064 0.000 0.235 260 R C 2.890 178.987 176.300 -0.338 0.000 1.131 260 R CA 1.326 57.282 56.100 -0.240 0.000 0.960 260 R CB -0.349 29.880 30.300 -0.118 0.000 0.856 260 R HN 0.397 nan 8.270 nan 0.000 0.436 261 S N 0.806 116.367 115.700 -0.231 0.000 2.356 261 S HA -0.141 4.367 4.470 0.064 0.000 0.223 261 S C 1.881 176.322 174.600 -0.265 0.000 1.032 261 S CA 1.144 59.236 58.200 -0.180 0.000 1.005 261 S CB -0.183 63.050 63.200 0.055 0.000 0.867 261 S HN 0.230 nan 8.310 nan 0.000 0.449 262 L N 1.394 122.336 121.223 -0.469 0.000 2.017 262 L HA 0.053 4.431 4.340 0.064 0.000 0.208 262 L C 2.191 178.863 176.870 -0.330 0.000 1.073 262 L CA 1.717 56.191 54.840 -0.610 0.000 0.745 262 L CB -0.923 40.564 42.059 -0.954 0.000 0.894 262 L HN 0.444 nan 8.230 nan 0.000 0.432 263 L N -0.969 120.098 121.223 -0.260 0.000 2.012 263 L HA -0.232 4.146 4.340 0.064 0.000 0.210 263 L C 2.730 179.379 176.870 -0.367 0.000 1.073 263 L CA 2.238 56.962 54.840 -0.193 0.000 0.748 263 L CB -1.079 40.845 42.059 -0.224 0.000 0.891 263 L HN 0.476 nan 8.230 nan 0.000 0.431 264 S N -1.193 114.076 115.700 -0.719 0.000 2.370 264 S HA -0.276 4.232 4.470 0.064 0.000 0.226 264 S C 1.932 176.094 174.600 -0.731 0.000 1.033 264 S CA 1.732 59.338 58.200 -0.990 0.000 1.011 264 S CB -0.288 62.222 63.200 -1.150 0.000 0.852 264 S HN 0.710 nan 8.310 nan 0.000 0.457 265 Q N -0.089 119.373 119.800 -0.565 0.000 2.170 265 Q HA -0.025 4.354 4.340 0.064 0.000 0.203 265 Q C 2.215 178.022 176.000 -0.323 0.000 0.976 265 Q CA 1.494 56.977 55.803 -0.533 0.000 0.858 265 Q CB -0.264 28.373 28.738 -0.169 0.000 0.907 265 Q HN 0.608 nan 8.270 nan 0.000 0.433 266 M N -0.008 119.463 119.600 -0.216 0.000 2.476 266 M HA -0.050 4.469 4.480 0.064 0.000 0.262 266 M C 1.041 177.275 176.300 -0.111 0.000 1.079 266 M CA 1.002 56.249 55.300 -0.089 0.000 1.104 266 M CB 0.271 32.842 32.600 -0.047 0.000 1.409 266 M HN 0.139 nan 8.290 nan 0.000 0.467 267 L N -1.221 119.864 121.223 -0.230 0.000 2.965 267 L HA 0.220 4.599 4.340 0.064 0.000 0.254 267 L C -0.128 176.737 176.870 -0.009 0.000 1.220 267 L CA -0.420 54.253 54.840 -0.277 0.000 1.023 267 L CB -0.649 41.177 42.059 -0.390 0.000 1.355 267 L HN 0.197 nan 8.230 nan 0.000 0.545 268 H N -1.246 117.856 119.070 0.054 0.000 2.928 268 H HA -0.068 4.501 4.556 0.022 0.000 0.338 268 H C 0.488 175.861 175.328 0.075 0.000 1.047 268 H CA -0.017 56.063 56.048 0.053 0.000 1.435 268 H CB 1.041 30.819 29.762 0.026 0.000 1.428 268 H HN 0.044 nan 8.280 nan 0.000 0.590 269 Y N 0.803 121.181 120.300 0.129 0.000 2.200 269 Y HA -0.167 4.410 4.550 0.045 0.000 0.290 269 Y C 1.279 176.598 175.900 -0.969 0.000 1.137 269 Y CA 1.208 59.155 58.100 -0.255 0.000 1.163 269 Y CB -0.039 38.387 38.460 -0.057 0.000 0.988 269 Y HN 0.648 nan 8.280 nan 0.000 0.518 270 D N 1.072 121.145 120.400 -0.545 0.000 2.363 270 D HA 0.014 4.692 4.640 0.064 0.000 0.263 270 D C -1.932 174.180 176.300 -0.312 0.000 1.258 270 D CA -1.874 51.709 54.000 -0.695 0.000 0.907 270 D CB 1.131 41.775 40.800 -0.260 0.000 1.107 270 D HN 0.076 nan 8.370 nan 0.000 0.495 271 P HA -0.048 nan 4.420 nan 0.000 0.229 271 P C 0.789 178.100 177.300 0.019 0.000 1.160 271 P CA 0.480 63.552 63.100 -0.047 0.000 0.777 271 P CB 0.362 32.080 31.700 0.030 0.000 0.814 272 N N 0.193 118.903 118.700 0.017 0.000 2.396 272 N HA -0.066 4.713 4.740 0.064 0.000 0.180 272 N C 1.311 176.840 175.510 0.032 0.000 1.028 272 N CA 0.995 54.067 53.050 0.037 0.000 0.893 272 N CB 0.045 38.560 38.487 0.048 0.000 0.967 272 N HN 0.324 nan 8.380 nan 0.000 0.440 273 K N 0.267 120.674 120.400 0.012 0.000 2.348 273 K HA 0.127 4.486 4.320 0.064 0.000 0.194 273 K C 0.771 177.451 176.600 0.135 0.000 1.052 273 K CA -0.278 56.017 56.287 0.013 0.000 1.004 273 K CB 0.606 33.031 32.500 -0.126 0.000 0.873 273 K HN -0.015 nan 8.250 nan 0.000 0.523 274 R N 2.057 122.647 120.500 0.149 0.000 2.585 274 R HA 0.050 4.429 4.340 0.064 0.000 0.275 274 R C -0.110 176.285 176.300 0.158 0.000 1.018 274 R CA 0.020 56.240 56.100 0.201 0.000 1.072 274 R CB 0.223 30.621 30.300 0.162 0.000 0.953 274 R HN 0.117 nan 8.270 nan 0.000 0.419 275 I N 3.156 123.810 120.570 0.141 0.000 2.692 275 I HA -0.048 4.160 4.170 0.064 0.000 0.284 275 I C 0.349 176.540 176.117 0.123 0.000 1.159 275 I CA 0.333 61.708 61.300 0.125 0.000 1.423 275 I CB 0.841 38.903 38.000 0.104 0.000 1.380 275 I HN 0.816 nan 8.210 nan 0.000 0.580 276 S N 5.798 121.570 115.700 0.120 0.000 2.593 276 S HA 0.312 4.821 4.470 0.064 0.000 0.269 276 S C 1.073 175.757 174.600 0.139 0.000 1.334 276 S CA -0.122 58.155 58.200 0.129 0.000 1.015 276 S CB 1.623 64.887 63.200 0.106 0.000 0.912 276 S HN 0.824 nan 8.310 nan 0.000 0.541 277 A N 1.990 124.908 122.820 0.163 0.000 1.902 277 A HA -0.069 4.290 4.320 0.064 0.000 0.217 277 A C 2.217 179.840 177.584 0.064 0.000 1.181 277 A CA 1.714 53.812 52.037 0.102 0.000 0.623 277 A CB -0.939 18.096 19.000 0.059 0.000 0.818 277 A HN 0.942 nan 8.150 nan 0.000 0.443 278 K N -0.489 119.951 120.400 0.066 0.000 2.032 278 K HA -0.123 4.235 4.320 0.064 0.000 0.209 278 K C 2.211 178.862 176.600 0.086 0.000 1.048 278 K CA 1.271 57.588 56.287 0.049 0.000 0.927 278 K CB -0.306 32.219 32.500 0.043 0.000 0.712 278 K HN 0.418 nan 8.250 nan 0.000 0.441 279 A N 0.811 123.695 122.820 0.107 0.000 1.902 279 A HA -0.106 4.253 4.320 0.064 0.000 0.217 279 A C 2.276 179.976 177.584 0.194 0.000 1.181 279 A CA 1.818 53.934 52.037 0.133 0.000 0.623 279 A CB -0.748 18.325 19.000 0.123 0.000 0.818 279 A HN 0.436 nan 8.150 nan 0.000 0.443 280 A N -0.091 122.848 122.820 0.199 0.000 1.908 280 A HA -0.092 4.267 4.320 0.064 0.000 0.218 280 A C 2.108 179.950 177.584 0.429 0.000 1.181 280 A CA 1.544 53.753 52.037 0.285 0.000 0.627 280 A CB -0.666 18.464 19.000 0.216 0.000 0.818 280 A HN 0.488 nan 8.150 nan 0.000 0.445 281 L N -0.945 120.425 121.223 0.244 0.000 2.187 281 L HA -0.197 4.182 4.340 0.064 0.000 0.213 281 L C 2.811 179.928 176.870 0.412 0.000 1.100 281 L CA 0.943 55.913 54.840 0.217 0.000 0.765 281 L CB -0.372 41.673 42.059 -0.023 0.000 0.904 281 L HN 0.445 nan 8.230 nan 0.000 0.437 282 A N -2.227 120.785 122.820 0.320 0.000 2.169 282 A HA -0.083 4.276 4.320 0.064 0.000 0.212 282 A C 1.089 178.847 177.584 0.290 0.000 1.153 282 A CA 0.000 52.196 52.037 0.265 0.000 0.756 282 A CB -0.607 18.495 19.000 0.171 0.000 0.813 282 A HN 0.330 nan 8.150 nan 0.000 0.471 283 H N 0.782 120.026 119.070 0.290 0.000 2.972 283 H HA 0.036 4.630 4.556 0.063 0.000 0.343 283 H C -1.484 173.923 175.328 0.132 0.000 1.054 283 H CA -0.766 55.389 56.048 0.179 0.000 1.412 283 H CB 1.070 30.914 29.762 0.138 0.000 1.385 283 H HN 0.062 nan 8.280 nan 0.000 0.600 284 P HA -0.216 nan 4.420 nan 0.000 0.217 284 P C 1.519 178.874 177.300 0.092 0.000 1.148 284 P CA 0.945 64.025 63.100 -0.035 0.000 0.834 284 P CB -0.252 31.370 31.700 -0.131 0.000 0.783 285 F N 0.055 120.073 119.950 0.112 0.000 2.184 285 F HA -0.187 4.381 4.527 0.067 0.000 0.301 285 F C 1.494 177.069 175.800 -0.375 0.000 1.076 285 F CA 1.387 59.274 58.000 -0.188 0.000 1.295 285 F CB -0.788 37.949 39.000 -0.438 0.000 1.026 285 F HN -0.210 nan 8.300 nan 0.000 0.494 286 F N -0.034 119.948 119.950 0.054 0.000 2.732 286 F HA 0.125 4.686 4.527 0.057 0.000 0.303 286 F C 2.086 177.757 175.800 -0.216 0.000 1.110 286 F CA -0.004 57.883 58.000 -0.189 0.000 1.355 286 F CB -1.195 37.759 39.000 -0.077 0.000 1.081 286 F HN -0.018 nan 8.300 nan 0.000 0.565 287 Q N 0.824 120.607 119.800 -0.029 0.000 2.133 287 Q HA -0.226 4.153 4.340 0.064 0.000 0.208 287 Q C 0.941 176.889 176.000 -0.087 0.000 0.991 287 Q CA 2.056 57.834 55.803 -0.042 0.000 0.867 287 Q CB -0.088 28.629 28.738 -0.035 0.000 0.911 287 Q HN 0.413 nan 8.270 nan 0.000 0.417 288 D N -1.257 119.063 120.400 -0.133 0.000 2.670 288 D HA 0.064 4.742 4.640 0.064 0.000 0.255 288 D C -0.268 175.927 176.300 -0.175 0.000 1.286 288 D CA -0.293 53.627 54.000 -0.133 0.000 0.830 288 D CB -0.209 40.521 40.800 -0.116 0.000 1.065 288 D HN 0.008 nan 8.370 nan 0.000 0.486 289 V N 1.295 121.072 119.914 -0.228 0.000 2.715 289 V HA 0.440 4.598 4.120 0.064 0.000 0.299 289 V C 0.373 176.325 176.094 -0.237 0.000 1.054 289 V CA 0.657 62.790 62.300 -0.279 0.000 1.077 289 V CB 1.016 32.545 31.823 -0.489 0.000 0.972 289 V HN 0.619 nan 8.190 nan 0.000 0.484 290 T N 3.071 117.523 114.554 -0.171 0.000 2.716 290 T HA 0.495 4.883 4.350 0.064 0.000 0.286 290 T C -0.632 174.026 174.700 -0.071 0.000 1.052 290 T CA -0.880 61.154 62.100 -0.109 0.000 1.024 290 T CB 1.573 70.393 68.868 -0.081 0.000 1.349 290 T HN 0.630 nan 8.240 nan 0.000 0.525 291 K N 1.962 122.339 120.400 -0.039 0.000 2.562 291 K HA 0.454 4.813 4.320 0.064 0.000 0.206 291 K C -2.521 174.065 176.600 -0.023 0.000 1.033 291 K CA -1.679 54.600 56.287 -0.014 0.000 1.029 291 K CB 0.207 32.715 32.500 0.014 0.000 1.393 291 K HN 0.421 nan 8.250 nan 0.000 0.539 292 P HA 0.016 nan 4.420 nan 0.000 0.273 292 P C -0.740 176.540 177.300 -0.032 0.000 1.250 292 P CA -0.653 62.423 63.100 -0.040 0.000 0.793 292 P CB 0.760 32.425 31.700 -0.058 0.000 1.011 293 V N 2.730 122.635 119.914 -0.015 0.000 2.481 293 V HA 0.343 4.501 4.120 0.064 0.000 0.286 293 V C -1.857 174.237 176.094 -0.000 0.000 1.042 293 V CA -1.632 60.661 62.300 -0.012 0.000 0.928 293 V CB 1.114 32.930 31.823 -0.011 0.000 0.986 293 V HN 0.669 nan 8.190 nan 0.000 0.462 294 P HA 0.228 nan 4.420 nan 0.000 0.277 294 P C -1.100 176.233 177.300 0.055 0.000 1.240 294 P CA -0.373 62.746 63.100 0.031 0.000 0.798 294 P CB 0.563 32.155 31.700 -0.180 0.000 0.979 295 H N 1.136 120.296 119.070 0.150 0.000 2.782 295 H HA 0.394 4.989 4.556 0.064 0.000 0.285 295 H C -0.427 175.004 175.328 0.171 0.000 1.093 295 H CA 0.029 56.153 56.048 0.127 0.000 1.410 295 H CB -0.445 29.379 29.762 0.102 0.000 1.439 295 H HN 0.181 nan 8.280 nan 0.000 0.469 296 L N 4.721 125.831 121.223 -0.188 0.000 2.346 296 L HA 0.506 4.884 4.340 0.064 0.000 0.276 296 L C 0.088 176.943 176.870 -0.026 0.000 1.006 296 L CA -0.882 53.948 54.840 -0.017 0.000 0.817 296 L CB 2.021 44.033 42.059 -0.079 0.000 1.272 296 L HN 0.455 nan 8.230 nan 0.000 0.421 297 R N 2.860 123.422 120.500 0.104 0.000 2.207 297 R HA 0.638 5.016 4.340 0.064 0.000 0.334 297 R C -0.838 175.502 176.300 0.066 0.000 1.013 297 R CA -0.306 55.853 56.100 0.099 0.000 0.858 297 R CB 0.711 31.092 30.300 0.134 0.000 1.094 297 R HN 0.596 nan 8.270 nan 0.000 0.457 298 L N 0.000 121.244 121.223 0.036 0.000 2.949 298 L HA 0.000 4.379 4.340 0.064 0.000 0.249 298 L CA 0.000 54.870 54.840 0.049 0.000 0.813 298 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502