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 1dt5_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVSQDLFNQF NLFAQYSAAA YcGKNNDAPA GTNITcTGNA cPEVEKADAT DATA SEQUENCE FLYSFEDSGV GDVTGFLALD NTNKLIVLSF RGSRSIENWI GNLNFDLKEI DATA SEQUENCE NDICSGCRGH DGFTSSWRSV ADTLRQKVED AVREHPDYRV VFTGHSLGGA DATA SEQUENCE LATVAGADLR GNGYDIDVFS YGAPRVGNRA FAEFLTVQTG GTLYRITHTN DATA SEQUENCE DIVPRLPPRE FGYSHSSPEY WIKSGTLVPV TRNDIVKIEG IDATGGNNQP DATA SEQUENCE NIPDIPAHLW YFGLIGTcL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.703 176.600 0.172 0.000 1.382 1 E CA 0.000 56.477 56.400 0.128 0.000 0.976 1 E CB 0.000 29.784 29.700 0.140 0.000 0.812 2 V N 0.794 120.821 119.914 0.188 0.000 3.046 2 V HA 0.829 4.949 4.120 -0.000 0.000 0.316 2 V C 0.532 176.685 176.094 0.100 0.000 1.104 2 V CA -0.332 62.080 62.300 0.186 0.000 1.006 2 V CB 1.688 33.654 31.823 0.239 0.000 1.058 2 V HN 0.263 nan 8.190 nan 0.000 0.440 3 S N 0.782 116.516 115.700 0.056 0.000 2.600 3 S HA 0.169 4.639 4.470 -0.000 0.000 0.265 3 S C 0.851 175.462 174.600 0.018 0.000 1.325 3 S CA 0.748 58.962 58.200 0.022 0.000 1.002 3 S CB 1.034 64.237 63.200 0.006 0.000 0.921 3 S HN 1.046 nan 8.310 nan 0.000 0.554 4 Q N 0.372 120.175 119.800 0.005 0.000 2.230 4 Q HA -0.050 4.290 4.340 -0.000 0.000 0.202 4 Q C 1.444 177.464 176.000 0.033 0.000 0.963 4 Q CA 2.044 57.859 55.803 0.019 0.000 0.866 4 Q CB -0.518 28.205 28.738 -0.025 0.000 0.931 4 Q HN 0.944 nan 8.270 nan 0.000 0.452 5 D N -1.034 119.354 120.400 -0.020 0.000 2.097 5 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 5 D C 1.573 177.792 176.300 -0.134 0.000 0.984 5 D CA 0.871 54.838 54.000 -0.056 0.000 0.826 5 D CB -0.087 40.683 40.800 -0.049 0.000 0.973 5 D HN 0.315 nan 8.370 nan 0.000 0.460 6 L N -0.224 120.880 121.223 -0.199 0.000 2.083 6 L HA 0.000 4.340 4.340 -0.000 0.000 0.209 6 L C 1.943 178.418 176.870 -0.659 0.000 1.083 6 L CA 1.383 55.920 54.840 -0.505 0.000 0.752 6 L CB -0.962 40.775 42.059 -0.536 0.000 0.899 6 L HN 0.195 nan 8.230 nan 0.000 0.433 7 F N 0.128 119.850 119.950 -0.381 0.000 2.134 7 F HA -0.234 4.293 4.527 -0.000 0.000 0.299 7 F C 2.260 177.937 175.800 -0.206 0.000 1.097 7 F CA 1.695 59.590 58.000 -0.175 0.000 1.264 7 F CB -0.294 38.699 39.000 -0.013 0.000 1.001 7 F HN 0.208 nan 8.300 nan 0.000 0.479 8 N N 0.448 119.086 118.700 -0.104 0.000 2.244 8 N HA -0.167 4.573 4.740 -0.000 0.000 0.183 8 N C 1.793 177.067 175.510 -0.393 0.000 1.016 8 N CA 1.357 54.263 53.050 -0.240 0.000 0.866 8 N CB -0.472 37.958 38.487 -0.096 0.000 0.980 8 N HN 0.555 nan 8.380 nan 0.000 0.430 9 Q N -0.497 119.102 119.800 -0.336 0.000 2.079 9 Q HA -0.031 4.309 4.340 -0.000 0.000 0.200 9 Q C 1.574 177.411 176.000 -0.271 0.000 0.974 9 Q CA 0.795 56.397 55.803 -0.334 0.000 0.840 9 Q CB -0.105 28.552 28.738 -0.134 0.000 0.898 9 Q HN 0.250 nan 8.270 nan 0.000 0.430 10 F N 1.495 121.242 119.950 -0.337 0.000 2.095 10 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 10 F C 2.220 177.610 175.800 -0.683 0.000 1.104 10 F CA 1.320 59.180 58.000 -0.234 0.000 1.232 10 F CB -1.143 37.789 39.000 -0.115 0.000 0.987 10 F HN 0.169 nan 8.300 nan 0.000 0.475 11 N N 0.636 118.689 118.700 -1.079 0.000 2.069 11 N HA -0.187 4.553 4.740 -0.000 0.000 0.191 11 N C 1.830 176.896 175.510 -0.740 0.000 1.031 11 N CA 1.167 53.437 53.050 -1.300 0.000 0.852 11 N CB -0.497 37.295 38.487 -1.157 0.000 1.018 11 N HN 0.177 nan 8.380 nan 0.000 0.423 12 L N -0.497 120.329 121.223 -0.661 0.000 2.017 12 L HA 0.004 4.344 4.340 -0.000 0.000 0.208 12 L C 1.603 178.126 176.870 -0.579 0.000 1.073 12 L CA 1.700 56.142 54.840 -0.662 0.000 0.745 12 L CB -0.904 40.681 42.059 -0.790 0.000 0.894 12 L HN 0.135 nan 8.230 nan 0.000 0.432 13 F N -0.235 119.567 119.950 -0.248 0.000 2.407 13 F HA 0.081 4.608 4.527 0.000 0.000 0.299 13 F C 2.443 178.116 175.800 -0.211 0.000 1.097 13 F CA 0.681 58.620 58.000 -0.102 0.000 1.422 13 F CB -1.323 37.511 39.000 -0.278 0.000 1.067 13 F HN 0.180 nan 8.300 nan 0.000 0.539 14 A N -0.163 122.404 122.820 -0.423 0.000 1.933 14 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 14 A C 2.150 179.459 177.584 -0.458 0.000 1.175 14 A CA 1.492 52.994 52.037 -0.892 0.000 0.628 14 A CB -0.598 17.962 19.000 -0.733 0.000 0.814 14 A HN 0.443 nan 8.150 nan 0.000 0.444 15 Q N -2.134 117.451 119.800 -0.358 0.000 2.187 15 Q HA -0.093 4.247 4.340 -0.000 0.000 0.199 15 Q C 1.760 177.646 176.000 -0.190 0.000 0.957 15 Q CA 1.147 56.769 55.803 -0.300 0.000 0.857 15 Q CB -0.211 28.306 28.738 -0.368 0.000 0.929 15 Q HN 0.790 nan 8.270 nan 0.000 0.453 16 Y N 0.703 120.953 120.300 -0.083 0.000 2.242 16 Y HA -0.158 4.392 4.550 0.000 0.000 0.291 16 Y C 2.609 178.541 175.900 0.054 0.000 1.137 16 Y CA 1.178 59.326 58.100 0.080 0.000 1.181 16 Y CB -0.053 38.499 38.460 0.154 0.000 0.989 16 Y HN 0.010 nan 8.280 nan 0.000 0.527 17 S N -0.519 115.261 115.700 0.133 0.000 2.383 17 S HA -0.181 4.289 4.470 -0.000 0.000 0.227 17 S C 2.263 176.928 174.600 0.108 0.000 1.026 17 S CA 0.970 59.220 58.200 0.083 0.000 0.981 17 S CB -0.509 62.721 63.200 0.050 0.000 0.818 17 S HN 0.504 nan 8.310 nan 0.000 0.472 18 A N 1.243 124.077 122.820 0.023 0.000 1.968 18 A HA 0.291 4.611 4.320 -0.000 0.000 0.217 18 A C 2.281 179.961 177.584 0.161 0.000 1.169 18 A CA 1.327 53.401 52.037 0.062 0.000 0.638 18 A CB -0.824 18.099 19.000 -0.127 0.000 0.812 18 A HN 0.484 nan 8.150 nan 0.000 0.446 19 A N 0.045 122.946 122.820 0.136 0.000 1.972 19 A HA 0.167 4.487 4.320 -0.000 0.000 0.219 19 A C 2.384 180.150 177.584 0.302 0.000 1.169 19 A CA 1.783 53.927 52.037 0.178 0.000 0.635 19 A CB -0.820 18.280 19.000 0.167 0.000 0.810 19 A HN 1.024 nan 8.150 nan 0.000 0.446 20 A N -1.453 121.550 122.820 0.305 0.000 2.019 20 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 20 A C 1.934 179.481 177.584 -0.063 0.000 1.164 20 A CA 1.397 53.497 52.037 0.104 0.000 0.644 20 A CB -0.760 18.121 19.000 -0.197 0.000 0.805 20 A HN 0.613 nan 8.150 nan 0.000 0.449 21 Y N -0.181 120.149 120.300 0.049 0.000 2.439 21 Y HA -0.089 4.461 4.550 -0.000 0.000 0.292 21 Y C 1.357 177.269 175.900 0.020 0.000 1.130 21 Y CA -0.064 58.050 58.100 0.023 0.000 1.254 21 Y CB -0.745 37.716 38.460 0.002 0.000 1.000 21 Y HN 0.272 nan 8.280 nan 0.000 0.554 22 c N 1.077 119.767 118.600 0.150 0.000 2.629 22 c HA 0.242 4.812 4.570 -0.000 0.000 0.410 22 c C 2.286 176.403 174.090 0.046 0.000 1.339 22 c CA -0.413 55.965 56.329 0.083 0.000 1.810 22 c CB 0.243 42.784 42.510 0.052 0.000 2.549 22 c HN 0.742 nan 8.230 nan 0.000 0.589 23 G N 2.538 111.354 108.800 0.027 0.000 2.469 23 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.220 23 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.220 23 G C 1.633 176.510 174.900 -0.037 0.000 1.136 23 G CA 1.156 46.253 45.100 -0.005 0.000 0.759 23 G HN 0.889 nan 8.290 nan 0.000 0.562 24 K N 0.567 120.947 120.400 -0.034 0.000 2.103 24 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 24 K C 1.622 178.151 176.600 -0.118 0.000 1.048 24 K CA 1.477 57.721 56.287 -0.071 0.000 0.930 24 K CB -0.187 32.290 32.500 -0.038 0.000 0.716 24 K HN 0.181 nan 8.250 nan 0.000 0.444 25 N N 0.940 119.630 118.700 -0.017 0.000 2.461 25 N HA -0.031 4.709 4.740 -0.000 0.000 0.188 25 N C -0.070 175.423 175.510 -0.029 0.000 1.134 25 N CA 0.660 53.762 53.050 0.086 0.000 0.878 25 N CB 0.074 38.671 38.487 0.183 0.000 0.972 25 N HN 0.475 nan 8.380 nan 0.000 0.456 26 N N -0.354 118.264 118.700 -0.137 0.000 2.250 26 N HA 0.060 4.800 4.740 -0.000 0.000 0.190 26 N C -0.676 174.689 175.510 -0.243 0.000 1.116 26 N CA 0.098 53.034 53.050 -0.191 0.000 0.881 26 N CB 0.763 39.164 38.487 -0.143 0.000 1.006 26 N HN -0.075 nan 8.380 nan 0.000 0.491 27 D N 0.553 120.788 120.400 -0.275 0.000 3.118 27 D HA 0.286 4.926 4.640 -0.000 0.000 0.286 27 D C -1.188 174.920 176.300 -0.320 0.000 1.255 27 D CA 0.008 53.856 54.000 -0.254 0.000 0.748 27 D CB 0.698 41.409 40.800 -0.149 0.000 1.332 27 D HN 0.154 nan 8.370 nan 0.000 0.575 28 A N 1.016 123.511 122.820 -0.542 0.000 2.354 28 A HA 0.843 5.163 4.320 -0.000 0.000 0.321 28 A C -2.566 174.754 177.584 -0.440 0.000 1.125 28 A CA -1.463 50.224 52.037 -0.583 0.000 0.799 28 A CB 1.054 19.432 19.000 -1.037 0.000 1.293 28 A HN -0.033 nan 8.150 nan 0.000 0.452 29 P HA 0.371 nan 4.420 nan 0.000 0.271 29 P C -0.084 177.199 177.300 -0.028 0.000 1.216 29 P CA 0.112 63.151 63.100 -0.101 0.000 0.771 29 P CB 0.775 32.442 31.700 -0.055 0.000 0.864 30 A N 2.935 125.783 122.820 0.046 0.000 2.520 30 A HA 0.428 4.748 4.320 -0.000 0.000 0.235 30 A C 1.556 179.213 177.584 0.122 0.000 1.065 30 A CA 0.757 52.879 52.037 0.140 0.000 0.764 30 A CB -1.124 17.962 19.000 0.144 0.000 1.002 30 A HN 0.889 nan 8.150 nan 0.000 0.502 31 G N 1.039 109.928 108.800 0.148 0.000 2.195 31 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.246 31 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.246 31 G C 0.553 175.515 174.900 0.102 0.000 0.984 31 G CA 0.657 45.819 45.100 0.102 0.000 0.633 31 G HN 1.137 nan 8.290 nan 0.000 0.525 32 T N 0.854 115.505 114.554 0.162 0.000 2.862 32 T HA 0.520 4.870 4.350 -0.000 0.000 0.276 32 T C 0.555 175.366 174.700 0.185 0.000 0.974 32 T CA 0.089 62.285 62.100 0.160 0.000 0.966 32 T CB 0.751 69.700 68.868 0.136 0.000 1.072 32 T HN 0.692 nan 8.240 nan 0.000 0.538 33 N N 0.141 118.907 118.700 0.111 0.000 2.487 33 N HA 0.460 5.200 4.740 -0.000 0.000 0.292 33 N C -0.911 174.582 175.510 -0.029 0.000 1.108 33 N CA -0.750 52.297 53.050 -0.004 0.000 0.956 33 N CB 0.867 39.337 38.487 -0.028 0.000 1.176 33 N HN 0.418 nan 8.380 nan 0.000 0.484 34 I N 1.586 121.982 120.570 -0.290 0.000 2.337 34 I HA 0.157 4.327 4.170 -0.000 0.000 0.291 34 I C 0.401 176.382 176.117 -0.227 0.000 1.046 34 I CA -0.185 60.859 61.300 -0.427 0.000 1.324 34 I CB 0.745 38.281 38.000 -0.774 0.000 1.409 34 I HN 0.713 nan 8.210 nan 0.000 0.494 35 T N 2.402 116.883 114.554 -0.122 0.000 2.901 35 T HA 0.707 5.057 4.350 -0.000 0.000 0.293 35 T C -0.800 173.854 174.700 -0.076 0.000 1.084 35 T CA -0.719 61.322 62.100 -0.098 0.000 1.008 35 T CB 1.789 70.622 68.868 -0.058 0.000 1.170 35 T HN 0.536 nan 8.240 nan 0.000 0.509 36 c N 2.141 120.696 118.600 -0.074 0.000 2.609 36 c HA 0.763 5.333 4.570 -0.000 0.000 0.313 36 c C 0.837 174.901 174.090 -0.043 0.000 1.175 36 c CA -0.816 55.482 56.329 -0.052 0.000 1.434 36 c CB 1.181 43.652 42.510 -0.064 0.000 2.005 36 c HN 1.196 nan 8.230 nan 0.000 0.471 37 T N -0.667 113.871 114.554 -0.026 0.000 2.802 37 T HA 0.457 4.807 4.350 -0.000 0.000 0.305 37 T C 1.268 175.952 174.700 -0.027 0.000 1.053 37 T CA 0.674 62.761 62.100 -0.022 0.000 1.058 37 T CB 0.421 69.282 68.868 -0.011 0.000 0.988 37 T HN 2.224 nan 8.240 nan 0.000 0.539 38 G N 1.267 110.053 108.800 -0.023 0.000 2.203 38 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.263 38 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.263 38 G C 0.377 175.258 174.900 -0.031 0.000 1.012 38 G CA 0.615 45.702 45.100 -0.021 0.000 0.749 38 G HN 1.638 nan 8.290 nan 0.000 0.512 39 N N -2.375 116.298 118.700 -0.044 0.000 2.756 39 N HA -0.103 4.637 4.740 -0.000 0.000 0.248 39 N C 1.328 176.791 175.510 -0.079 0.000 1.062 39 N CA 1.983 54.998 53.050 -0.059 0.000 0.696 39 N CB -1.149 37.313 38.487 -0.043 0.000 0.946 39 N HN 1.529 nan 8.380 nan 0.000 0.548 40 A N -0.685 122.082 122.820 -0.089 0.000 2.147 40 A HA 0.246 4.566 4.320 -0.000 0.000 0.211 40 A C 1.236 178.728 177.584 -0.154 0.000 1.160 40 A CA 0.972 52.941 52.037 -0.113 0.000 0.781 40 A CB -0.018 18.929 19.000 -0.089 0.000 0.842 40 A HN 1.147 nan 8.150 nan 0.000 0.475 41 c N -3.454 115.050 118.600 -0.160 0.000 3.421 41 c HA 0.493 5.063 4.570 -0.000 0.000 0.194 41 c C -1.752 172.204 174.090 -0.223 0.000 1.418 41 c CA -1.364 54.833 56.329 -0.221 0.000 1.226 41 c CB 0.323 42.693 42.510 -0.235 0.000 1.875 41 c HN 0.231 nan 8.230 nan 0.000 0.561 42 P HA -0.094 nan 4.420 nan 0.000 0.217 42 P C 1.547 178.728 177.300 -0.197 0.000 1.151 42 P CA 1.788 64.788 63.100 -0.167 0.000 0.828 42 P CB 0.309 31.930 31.700 -0.132 0.000 0.788 43 E N -0.140 119.913 120.200 -0.245 0.000 2.150 43 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 43 E C 2.140 178.547 176.600 -0.321 0.000 0.985 43 E CA 0.783 57.020 56.400 -0.272 0.000 0.814 43 E CB -0.841 28.666 29.700 -0.321 0.000 0.752 43 E HN 0.141 nan 8.360 nan 0.000 0.466 44 V N 1.403 121.066 119.914 -0.418 0.000 2.453 44 V HA -0.191 3.929 4.120 -0.000 0.000 0.247 44 V C 2.100 178.019 176.094 -0.292 0.000 1.048 44 V CA 1.539 63.545 62.300 -0.491 0.000 1.049 44 V CB -0.428 30.980 31.823 -0.693 0.000 0.672 44 V HN 0.214 nan 8.190 nan 0.000 0.457 45 E N 0.330 120.386 120.200 -0.241 0.000 2.106 45 E HA -0.254 4.096 4.350 -0.000 0.000 0.192 45 E C 2.206 178.724 176.600 -0.138 0.000 0.984 45 E CA 1.195 57.493 56.400 -0.170 0.000 0.806 45 E CB -0.147 29.467 29.700 -0.144 0.000 0.750 45 E HN 0.535 nan 8.360 nan 0.000 0.458 46 K N 1.054 121.368 120.400 -0.143 0.000 2.209 46 K HA -0.066 4.254 4.320 -0.000 0.000 0.204 46 K C 0.584 177.119 176.600 -0.107 0.000 1.048 46 K CA 0.796 57.013 56.287 -0.116 0.000 0.940 46 K CB 0.079 32.509 32.500 -0.117 0.000 0.729 46 K HN 0.038 nan 8.250 nan 0.000 0.451 47 A N 1.033 123.780 122.820 -0.121 0.000 2.257 47 A HA 0.142 4.462 4.320 -0.000 0.000 0.289 47 A C -0.763 176.776 177.584 -0.075 0.000 1.095 47 A CA -0.405 51.577 52.037 -0.092 0.000 0.836 47 A CB 0.709 19.657 19.000 -0.087 0.000 1.111 47 A HN 0.355 nan 8.150 nan 0.000 0.497 48 D N 0.342 120.712 120.400 -0.051 0.000 2.563 48 D HA 0.456 5.096 4.640 -0.000 0.000 0.222 48 D C -0.063 176.216 176.300 -0.035 0.000 1.145 48 D CA 0.259 54.236 54.000 -0.039 0.000 1.001 48 D CB -0.191 40.598 40.800 -0.019 0.000 1.049 48 D HN 0.643 nan 8.370 nan 0.000 0.515 49 A N 2.652 125.435 122.820 -0.062 0.000 2.276 49 A HA 0.674 4.994 4.320 -0.000 0.000 0.316 49 A C 0.244 177.740 177.584 -0.147 0.000 1.229 49 A CA -0.549 51.448 52.037 -0.067 0.000 0.851 49 A CB 0.789 19.768 19.000 -0.035 0.000 1.165 49 A HN 0.486 nan 8.150 nan 0.000 0.513 50 T N -0.905 113.567 114.554 -0.137 0.000 2.901 50 T HA 0.694 5.044 4.350 -0.000 0.000 0.293 50 T C -0.470 174.106 174.700 -0.206 0.000 1.084 50 T CA -0.623 61.384 62.100 -0.155 0.000 1.008 50 T CB 0.695 69.557 68.868 -0.011 0.000 1.170 50 T HN 0.232 nan 8.240 nan 0.000 0.509 51 F N 1.153 121.083 119.950 -0.033 0.000 2.495 51 F HA 0.338 4.864 4.527 -0.000 0.000 0.365 51 F C 1.372 177.216 175.800 0.073 0.000 1.090 51 F CA -0.598 57.403 58.000 0.003 0.000 1.235 51 F CB 0.388 39.367 39.000 -0.034 0.000 1.119 51 F HN 0.425 nan 8.300 nan 0.000 0.562 52 L N 2.516 123.909 121.223 0.284 0.000 2.269 52 L HA 0.077 4.417 4.340 -0.000 0.000 0.200 52 L C -0.468 176.624 176.870 0.370 0.000 1.069 52 L CA 0.402 55.397 54.840 0.258 0.000 0.804 52 L CB 0.232 42.414 42.059 0.206 0.000 0.987 52 L HN 0.552 nan 8.230 nan 0.000 0.468 53 Y N -1.290 119.173 120.300 0.273 0.000 2.615 53 Y HA 0.543 5.093 4.550 0.000 0.000 0.341 53 Y C -1.039 175.082 175.900 0.368 0.000 1.089 53 Y CA -1.481 56.782 58.100 0.272 0.000 1.049 53 Y CB 2.118 40.723 38.460 0.241 0.000 1.296 53 Y HN -0.287 nan 8.280 nan 0.000 0.470 54 S N 3.580 119.029 115.700 -0.419 0.000 2.649 54 S HA 0.739 5.209 4.470 -0.000 0.000 0.274 54 S C -1.934 172.359 174.600 -0.512 0.000 1.176 54 S CA -0.513 57.475 58.200 -0.352 0.000 0.988 54 S CB 0.002 62.972 63.200 -0.382 0.000 1.071 54 S HN 0.577 nan 8.310 nan 0.000 0.478 55 F N 1.586 121.298 119.950 -0.397 0.000 2.588 55 F HA 0.876 5.403 4.527 0.000 0.000 0.310 55 F C -0.583 175.145 175.800 -0.120 0.000 1.082 55 F CA -0.852 56.974 58.000 -0.291 0.000 0.929 55 F CB 1.442 40.305 39.000 -0.229 0.000 1.254 55 F HN 0.471 nan 8.300 nan 0.000 0.455 56 E N 0.971 121.225 120.200 0.088 0.000 2.290 56 E HA 0.298 4.648 4.350 -0.000 0.000 0.274 56 E C -1.437 175.217 176.600 0.090 0.000 0.889 56 E CA -0.627 55.798 56.400 0.042 0.000 0.760 56 E CB 1.227 30.915 29.700 -0.020 0.000 1.206 56 E HN 0.706 nan 8.360 nan 0.000 0.419 57 D N 1.667 122.122 120.400 0.092 0.000 2.740 57 D HA -0.167 4.473 4.640 -0.000 0.000 0.231 57 D C -0.990 175.371 176.300 0.101 0.000 1.194 57 D CA 0.974 55.027 54.000 0.089 0.000 0.673 57 D CB -0.992 39.844 40.800 0.060 0.000 0.995 57 D HN 0.170 nan 8.370 nan 0.000 0.411 58 S N -1.081 114.704 115.700 0.141 0.000 2.616 58 S HA 0.624 5.094 4.470 -0.000 0.000 0.277 58 S C 1.422 176.073 174.600 0.085 0.000 1.234 58 S CA 0.103 58.374 58.200 0.119 0.000 1.028 58 S CB 1.672 64.966 63.200 0.158 0.000 0.988 58 S HN 0.647 nan 8.310 nan 0.000 0.522 59 G N 2.253 111.081 108.800 0.047 0.000 2.660 59 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.338 59 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.338 59 G C 1.032 175.959 174.900 0.046 0.000 1.336 59 G CA 0.595 45.711 45.100 0.027 0.000 0.990 59 G HN 0.757 nan 8.290 nan 0.000 0.537 60 V N 1.034 120.975 119.914 0.046 0.000 2.591 60 V HA 0.263 4.383 4.120 -0.000 0.000 0.249 60 V C 2.461 178.610 176.094 0.091 0.000 1.053 60 V CA 2.518 64.854 62.300 0.060 0.000 1.068 60 V CB 0.093 31.945 31.823 0.049 0.000 0.689 60 V HN 1.326 nan 8.190 nan 0.000 0.462 61 G N -0.905 107.965 108.800 0.117 0.000 4.044 61 G HA2 0.249 4.209 3.960 -0.000 0.000 0.297 61 G HA3 0.249 4.209 3.960 -0.000 0.000 0.297 61 G C -0.348 174.629 174.900 0.129 0.000 1.101 61 G CA -0.136 45.049 45.100 0.141 0.000 0.884 61 G HN 0.400 nan 8.290 nan 0.000 0.538 62 D N 0.029 120.497 120.400 0.113 0.000 2.697 62 D HA -0.160 4.480 4.640 -0.000 0.000 0.238 62 D C 0.771 177.153 176.300 0.136 0.000 1.152 62 D CA 0.530 54.595 54.000 0.109 0.000 0.666 62 D CB -1.634 39.219 40.800 0.089 0.000 1.037 62 D HN 0.249 nan 8.370 nan 0.000 0.423 63 V N 0.695 120.719 119.914 0.184 0.000 2.458 63 V HA 0.114 4.234 4.120 -0.000 0.000 0.287 63 V C 1.163 177.484 176.094 0.379 0.000 1.009 63 V CA 0.727 63.200 62.300 0.290 0.000 1.091 63 V CB 0.895 32.911 31.823 0.321 0.000 0.960 63 V HN 0.235 nan 8.190 nan 0.000 0.476 64 T N 3.829 118.547 114.554 0.273 0.000 2.876 64 T HA 0.842 5.192 4.350 -0.000 0.000 0.289 64 T C 0.329 174.891 174.700 -0.229 0.000 1.014 64 T CA 0.192 62.319 62.100 0.045 0.000 0.986 64 T CB 1.937 70.786 68.868 -0.031 0.000 1.021 64 T HN 1.157 nan 8.240 nan 0.000 0.458 65 G N 1.500 109.790 108.800 -0.850 0.000 2.367 65 G HA2 0.496 4.456 3.960 -0.000 0.000 0.272 65 G HA3 0.496 4.456 3.960 -0.000 0.000 0.272 65 G C -2.253 171.882 174.900 -1.275 0.000 1.271 65 G CA -0.589 43.923 45.100 -0.980 0.000 0.893 65 G HN 0.979 nan 8.290 nan 0.000 0.485 66 F N -1.731 117.732 119.950 -0.812 0.000 2.678 66 F HA 0.821 5.348 4.527 -0.000 0.000 0.308 66 F C -1.709 174.089 175.800 -0.005 0.000 1.118 66 F CA -1.497 56.320 58.000 -0.305 0.000 0.959 66 F CB 1.689 40.704 39.000 0.025 0.000 1.305 66 F HN 0.682 nan 8.300 nan 0.000 0.443 67 L N 3.185 124.676 121.223 0.447 0.000 2.298 67 L HA 0.919 5.259 4.340 -0.000 0.000 0.284 67 L C -0.632 176.441 176.870 0.340 0.000 1.013 67 L CA -0.619 54.411 54.840 0.317 0.000 0.824 67 L CB 0.677 42.928 42.059 0.322 0.000 1.221 67 L HN 1.054 nan 8.230 nan 0.000 0.418 68 A N 4.617 127.596 122.820 0.266 0.000 2.330 68 A HA 0.802 5.122 4.320 -0.000 0.000 0.329 68 A C -1.507 176.117 177.584 0.065 0.000 1.135 68 A CA -0.617 51.503 52.037 0.138 0.000 0.817 68 A CB 1.308 20.417 19.000 0.182 0.000 1.269 68 A HN 0.671 nan 8.150 nan 0.000 0.469 69 L N 1.169 122.408 121.223 0.025 0.000 2.333 69 L HA 0.572 4.912 4.340 -0.000 0.000 0.280 69 L C -1.232 175.658 176.870 0.033 0.000 1.004 69 L CA -0.139 54.711 54.840 0.018 0.000 0.820 69 L CB 1.689 43.730 42.059 -0.029 0.000 1.247 69 L HN 0.682 nan 8.230 nan 0.000 0.416 70 D N 3.320 123.750 120.400 0.050 0.000 2.462 70 D HA 0.268 4.908 4.640 -0.000 0.000 0.245 70 D C 0.131 176.401 176.300 -0.050 0.000 1.122 70 D CA -0.164 53.847 54.000 0.018 0.000 0.864 70 D CB 0.924 41.751 40.800 0.045 0.000 1.098 70 D HN 0.527 nan 8.370 nan 0.000 0.541 71 N N 1.629 120.326 118.700 -0.004 0.000 2.250 71 N HA -0.094 4.646 4.740 -0.000 0.000 0.181 71 N C 1.372 176.825 175.510 -0.093 0.000 1.017 71 N CA 0.886 53.930 53.050 -0.010 0.000 0.866 71 N CB 0.158 38.691 38.487 0.076 0.000 0.985 71 N HN 0.416 nan 8.380 nan 0.000 0.429 72 T N 1.978 116.490 114.554 -0.071 0.000 2.665 72 T HA -0.079 4.271 4.350 -0.000 0.000 0.268 72 T C 1.401 176.030 174.700 -0.117 0.000 1.035 72 T CA 1.168 63.219 62.100 -0.081 0.000 1.151 72 T CB -0.090 68.733 68.868 -0.074 0.000 0.862 72 T HN 0.298 nan 8.240 nan 0.000 0.438 73 N N 0.425 119.041 118.700 -0.140 0.000 2.299 73 N HA 0.089 4.829 4.740 -0.000 0.000 0.187 73 N C -0.169 175.198 175.510 -0.237 0.000 1.099 73 N CA 0.146 53.107 53.050 -0.149 0.000 0.867 73 N CB 0.272 38.693 38.487 -0.109 0.000 0.974 73 N HN 0.429 nan 8.380 nan 0.000 0.477 74 K N 0.669 120.806 120.400 -0.437 0.000 3.353 74 K HA -0.131 4.189 4.320 -0.000 0.000 0.272 74 K C -0.996 175.213 176.600 -0.651 0.000 1.071 74 K CA 0.455 56.160 56.287 -0.970 0.000 0.789 74 K CB -1.599 30.505 32.500 -0.660 0.000 1.325 74 K HN 0.227 nan 8.250 nan 0.000 0.464 75 L N 0.551 121.572 121.223 -0.335 0.000 2.333 75 L HA 0.658 4.998 4.340 -0.000 0.000 0.263 75 L C 0.150 177.092 176.870 0.119 0.000 1.014 75 L CA -1.214 53.611 54.840 -0.024 0.000 0.820 75 L CB 1.947 44.024 42.059 0.030 0.000 1.352 75 L HN 0.062 nan 8.230 nan 0.000 0.421 76 I N 2.175 122.822 120.570 0.129 0.000 2.420 76 I HA 0.354 4.524 4.170 -0.000 0.000 0.282 76 I C -0.939 175.223 176.117 0.076 0.000 1.019 76 I CA -0.568 60.800 61.300 0.114 0.000 1.130 76 I CB 1.967 40.046 38.000 0.131 0.000 1.262 76 I HN 0.156 nan 8.210 nan 0.000 0.454 77 V N 7.054 126.969 119.914 0.002 0.000 2.384 77 V HA 0.354 4.474 4.120 -0.000 0.000 0.287 77 V C -0.386 175.664 176.094 -0.074 0.000 1.020 77 V CA -0.666 61.581 62.300 -0.087 0.000 0.850 77 V CB 2.065 33.640 31.823 -0.414 0.000 0.987 77 V HN 0.406 nan 8.190 nan 0.000 0.436 78 L N 5.114 126.321 121.223 -0.026 0.000 2.276 78 L HA 0.651 4.990 4.340 -0.000 0.000 0.286 78 L C 0.078 176.697 176.870 -0.418 0.000 1.024 78 L CA 0.549 55.242 54.840 -0.245 0.000 0.826 78 L CB 1.452 43.255 42.059 -0.427 0.000 1.211 78 L HN 0.644 nan 8.230 nan 0.000 0.422 79 S N 5.068 120.363 115.700 -0.675 0.000 2.449 79 S HA 0.695 5.165 4.470 -0.000 0.000 0.310 79 S C -0.828 173.381 174.600 -0.652 0.000 1.096 79 S CA -0.422 57.386 58.200 -0.652 0.000 1.095 79 S CB 0.239 62.828 63.200 -1.019 0.000 1.007 79 S HN 0.388 nan 8.310 nan 0.000 0.474 80 F N 3.343 123.166 119.950 -0.212 0.000 2.450 80 F HA 0.573 5.100 4.527 -0.000 0.000 0.332 80 F C 0.813 176.483 175.800 -0.216 0.000 1.093 80 F CA -0.957 56.958 58.000 -0.142 0.000 1.003 80 F CB 1.104 40.070 39.000 -0.056 0.000 1.151 80 F HN 0.365 nan 8.300 nan 0.000 0.474 81 R N 1.272 121.718 120.500 -0.091 0.000 2.428 81 R HA 0.537 4.877 4.340 -0.000 0.000 0.294 81 R C 0.247 176.358 176.300 -0.316 0.000 1.000 81 R CA -0.287 55.572 56.100 -0.402 0.000 0.960 81 R CB 1.279 31.274 30.300 -0.508 0.000 1.076 81 R HN 0.872 nan 8.270 nan 0.000 0.475 82 G N 1.042 109.629 108.800 -0.355 0.000 2.525 82 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.276 82 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.276 82 G C -0.309 174.502 174.900 -0.148 0.000 1.388 82 G CA -0.389 44.630 45.100 -0.135 0.000 1.050 82 G HN 0.614 nan 8.290 nan 0.000 0.520 83 S N -1.590 113.979 115.700 -0.218 0.000 2.593 83 S HA 0.163 4.633 4.470 -0.000 0.000 0.269 83 S C 1.580 176.255 174.600 0.126 0.000 1.334 83 S CA -0.304 57.821 58.200 -0.126 0.000 1.015 83 S CB 1.269 64.325 63.200 -0.241 0.000 0.912 83 S HN 0.537 nan 8.310 nan 0.000 0.541 84 R N 1.623 122.195 120.500 0.121 0.000 2.193 84 R HA 0.165 4.505 4.340 -0.000 0.000 0.213 84 R C 0.472 176.871 176.300 0.166 0.000 1.055 84 R CA 0.971 57.169 56.100 0.163 0.000 0.995 84 R CB -0.845 29.524 30.300 0.114 0.000 0.893 84 R HN 0.527 nan 8.270 nan 0.000 0.459 85 S N -0.101 115.702 115.700 0.172 0.000 2.389 85 S HA 0.345 4.815 4.470 -0.000 0.000 0.201 85 S C 0.875 175.627 174.600 0.253 0.000 1.422 85 S CA -0.662 57.648 58.200 0.183 0.000 1.216 85 S CB -0.103 63.190 63.200 0.154 0.000 1.130 85 S HN 0.211 nan 8.310 nan 0.000 0.465 86 I N 2.764 123.499 120.570 0.276 0.000 2.286 86 I HA -0.149 4.021 4.170 -0.000 0.000 0.248 86 I C 2.402 178.748 176.117 0.382 0.000 1.115 86 I CA 1.285 62.821 61.300 0.393 0.000 1.392 86 I CB -0.034 38.209 38.000 0.405 0.000 1.065 86 I HN 0.587 nan 8.210 nan 0.000 0.418 87 E N 0.633 120.987 120.200 0.256 0.000 2.051 87 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 87 E C 2.032 178.728 176.600 0.160 0.000 0.991 87 E CA 1.104 57.614 56.400 0.183 0.000 0.799 87 E CB -0.135 29.647 29.700 0.137 0.000 0.748 87 E HN 0.409 nan 8.360 nan 0.000 0.449 88 N N -0.305 118.501 118.700 0.176 0.000 2.142 88 N HA -0.176 4.564 4.740 -0.000 0.000 0.186 88 N C 1.755 177.366 175.510 0.167 0.000 1.023 88 N CA 1.065 54.201 53.050 0.144 0.000 0.852 88 N CB -0.119 38.452 38.487 0.141 0.000 0.998 88 N HN 0.221 nan 8.380 nan 0.000 0.424 89 W N 1.996 123.341 121.300 0.075 0.000 2.358 89 W HA -0.036 4.624 4.660 -0.000 0.000 0.303 89 W C 1.989 178.547 176.519 0.065 0.000 1.208 89 W CA 1.084 58.478 57.345 0.081 0.000 1.274 89 W CB -0.476 29.050 29.460 0.111 0.000 1.138 89 W HN -0.012 nan 8.180 nan 0.000 0.515 90 I N 0.869 121.388 120.570 -0.085 0.000 2.151 90 I HA -0.275 3.895 4.170 -0.000 0.000 0.243 90 I C 2.679 178.642 176.117 -0.255 0.000 1.080 90 I CA 1.911 63.032 61.300 -0.299 0.000 1.339 90 I CB -1.292 36.666 38.000 -0.070 0.000 1.039 90 I HN 0.205 nan 8.210 nan 0.000 0.409 91 G N 0.228 108.957 108.800 -0.118 0.000 2.422 91 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.218 91 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.218 91 G C 1.365 176.178 174.900 -0.146 0.000 1.140 91 G CA 0.607 45.648 45.100 -0.099 0.000 0.775 91 G HN 0.346 nan 8.290 nan 0.000 0.545 92 N N -0.161 118.444 118.700 -0.158 0.000 2.280 92 N HA 0.095 4.835 4.740 -0.000 0.000 0.192 92 N C 0.160 175.524 175.510 -0.243 0.000 1.109 92 N CA -0.332 52.624 53.050 -0.157 0.000 0.855 92 N CB 0.643 39.097 38.487 -0.056 0.000 0.974 92 N HN 0.194 nan 8.380 nan 0.000 0.482 93 L N 2.856 123.854 121.223 -0.375 0.000 2.499 93 L HA 0.027 4.367 4.340 -0.000 0.000 0.273 93 L C 0.371 176.974 176.870 -0.444 0.000 1.195 93 L CA -0.011 54.587 54.840 -0.404 0.000 0.882 93 L CB 0.216 41.945 42.059 -0.549 0.000 1.133 93 L HN 0.159 nan 8.230 nan 0.000 0.483 94 N N 3.634 122.159 118.700 -0.292 0.000 2.492 94 N HA 0.205 4.945 4.740 -0.000 0.000 0.289 94 N C -0.310 175.079 175.510 -0.202 0.000 1.133 94 N CA -0.356 52.448 53.050 -0.410 0.000 0.961 94 N CB 0.868 39.197 38.487 -0.263 0.000 1.186 94 N HN 0.408 nan 8.380 nan 0.000 0.493 95 F N -0.772 119.046 119.950 -0.222 0.000 2.639 95 F HA 0.324 4.851 4.527 -0.000 0.000 0.302 95 F C 0.075 175.884 175.800 0.014 0.000 1.097 95 F CA -0.979 56.910 58.000 -0.185 0.000 1.294 95 F CB -0.536 38.167 39.000 -0.495 0.000 1.027 95 F HN 0.230 nan 8.300 nan 0.000 0.550 96 D N 1.858 122.256 120.400 -0.003 0.000 2.458 96 D HA 0.152 4.792 4.640 -0.000 0.000 0.243 96 D C 0.286 176.550 176.300 -0.061 0.000 1.146 96 D CA 0.621 54.599 54.000 -0.037 0.000 0.877 96 D CB 1.347 42.071 40.800 -0.127 0.000 1.176 96 D HN 0.118 nan 8.370 nan 0.000 0.461 97 L N 2.349 123.574 121.223 0.002 0.000 2.352 97 L HA 0.483 4.823 4.340 -0.000 0.000 0.269 97 L C 0.504 177.331 176.870 -0.073 0.000 1.034 97 L CA -0.672 54.138 54.840 -0.049 0.000 0.806 97 L CB 1.336 43.331 42.059 -0.106 0.000 1.244 97 L HN 0.318 nan 8.230 nan 0.000 0.447 98 K N 1.261 121.612 120.400 -0.083 0.000 2.508 98 K HA 0.385 4.705 4.320 -0.000 0.000 0.260 98 K C -1.228 175.313 176.600 -0.099 0.000 0.949 98 K CA -0.850 55.390 56.287 -0.079 0.000 0.834 98 K CB 2.187 34.646 32.500 -0.068 0.000 1.365 98 K HN 0.591 nan 8.250 nan 0.000 0.437 99 E N 3.808 123.952 120.200 -0.094 0.000 2.316 99 E HA 0.201 4.551 4.350 -0.000 0.000 0.275 99 E C -0.236 176.284 176.600 -0.134 0.000 1.029 99 E CA -0.652 55.679 56.400 -0.116 0.000 0.871 99 E CB 0.400 30.046 29.700 -0.091 0.000 1.022 99 E HN 0.639 nan 8.360 nan 0.000 0.418 100 I N 1.330 121.783 120.570 -0.195 0.000 2.905 100 I HA 0.295 4.465 4.170 -0.000 0.000 0.297 100 I C 0.004 175.980 176.117 -0.234 0.000 1.358 100 I CA -0.904 60.263 61.300 -0.223 0.000 0.975 100 I CB 0.491 38.294 38.000 -0.328 0.000 1.857 100 I HN 0.302 nan 8.210 nan 0.000 0.612 101 N N 2.714 121.318 118.700 -0.160 0.000 2.381 101 N HA -0.156 4.584 4.740 -0.000 0.000 0.182 101 N C 1.029 176.464 175.510 -0.125 0.000 1.025 101 N CA 1.252 54.218 53.050 -0.141 0.000 0.888 101 N CB 0.001 38.431 38.487 -0.096 0.000 0.965 101 N HN 0.652 nan 8.380 nan 0.000 0.438 102 D N 1.857 122.196 120.400 -0.101 0.000 2.205 102 D HA -0.226 4.414 4.640 -0.000 0.000 0.190 102 D C 2.034 178.279 176.300 -0.092 0.000 1.002 102 D CA 1.167 55.127 54.000 -0.067 0.000 0.848 102 D CB -0.742 40.036 40.800 -0.036 0.000 0.975 102 D HN 0.281 nan 8.370 nan 0.000 0.449 103 I N 0.709 121.193 120.570 -0.144 0.000 2.090 103 I HA -0.185 3.985 4.170 -0.000 0.000 0.236 103 I C 1.281 177.143 176.117 -0.426 0.000 1.064 103 I CA 1.169 62.344 61.300 -0.207 0.000 1.324 103 I CB -0.168 37.699 38.000 -0.221 0.000 1.044 103 I HN 0.267 nan 8.210 nan 0.000 0.399 104 C N -2.052 116.941 119.300 -0.511 0.000 3.170 104 C HA 0.595 5.055 4.460 -0.000 0.000 0.319 104 C C 0.037 174.857 174.990 -0.283 0.000 1.260 104 C CA -1.344 57.346 59.018 -0.546 0.000 1.374 104 C CB 1.019 28.158 27.740 -1.001 0.000 1.739 104 C HN 0.287 nan 8.230 nan 0.000 0.479 105 S N 0.579 116.181 115.700 -0.163 0.000 2.505 105 S HA 0.491 4.961 4.470 -0.000 0.000 0.276 105 S C 1.341 175.898 174.600 -0.072 0.000 1.274 105 S CA 1.314 59.458 58.200 -0.094 0.000 1.053 105 S CB -0.129 63.044 63.200 -0.046 0.000 0.919 105 S HN 2.894 nan 8.310 nan 0.000 0.490 106 G N 3.299 112.055 108.800 -0.073 0.000 2.179 106 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.260 106 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.260 106 G C 0.344 175.199 174.900 -0.074 0.000 0.977 106 G CA 0.112 45.178 45.100 -0.058 0.000 0.641 106 G HN 0.914 nan 8.290 nan 0.000 0.533 107 C N 1.198 120.424 119.300 -0.123 0.000 2.452 107 C HA 0.750 5.210 4.460 -0.000 0.000 0.379 107 C C 0.867 175.723 174.990 -0.224 0.000 1.275 107 C CA -0.510 58.410 59.018 -0.164 0.000 2.056 107 C CB 0.468 28.036 27.740 -0.285 0.000 2.506 107 C HN 0.503 nan 8.230 nan 0.000 0.560 108 R N 1.426 121.808 120.500 -0.196 0.000 2.621 108 R HA 0.652 4.992 4.340 -0.000 0.000 0.292 108 R C -0.086 176.096 176.300 -0.197 0.000 0.969 108 R CA -0.191 55.790 56.100 -0.197 0.000 0.887 108 R CB 2.001 32.211 30.300 -0.150 0.000 1.180 108 R HN 0.903 nan 8.270 nan 0.000 0.450 109 G N 0.267 108.963 108.800 -0.174 0.000 2.473 109 G HA2 0.142 4.102 3.960 -0.000 0.000 0.321 109 G HA3 0.142 4.102 3.960 -0.000 0.000 0.321 109 G C -1.108 173.852 174.900 0.099 0.000 1.200 109 G CA -0.455 44.641 45.100 -0.007 0.000 0.963 109 G HN 0.594 nan 8.290 nan 0.000 0.483 110 H N 1.173 120.351 119.070 0.180 0.000 3.046 110 H HA -0.030 4.526 4.556 -0.000 0.000 0.303 110 H C 0.953 176.275 175.328 -0.009 0.000 1.002 110 H CA 0.455 56.554 56.048 0.086 0.000 1.460 110 H CB 0.901 30.580 29.762 -0.138 0.000 1.493 110 H HN 0.693 nan 8.280 nan 0.000 0.559 111 D N 3.660 123.886 120.400 -0.290 0.000 2.133 111 D HA -0.150 4.490 4.640 -0.000 0.000 0.195 111 D C 1.856 178.095 176.300 -0.102 0.000 0.997 111 D CA 1.582 55.472 54.000 -0.183 0.000 0.840 111 D CB -0.062 40.615 40.800 -0.205 0.000 0.947 111 D HN 0.877 nan 8.370 nan 0.000 0.452 112 G N -0.274 108.387 108.800 -0.230 0.000 2.414 112 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.215 112 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.215 112 G C 1.472 176.601 174.900 0.382 0.000 1.188 112 G CA 0.580 45.751 45.100 0.118 0.000 0.783 112 G HN 0.212 nan 8.290 nan 0.000 0.537 113 F N 1.413 121.720 119.950 0.596 0.000 2.134 113 F HA 0.023 4.550 4.527 -0.000 0.000 0.299 113 F C 3.011 178.968 175.800 0.261 0.000 1.097 113 F CA 1.139 59.332 58.000 0.322 0.000 1.264 113 F CB -1.404 37.742 39.000 0.243 0.000 1.001 113 F HN 0.030 nan 8.300 nan 0.000 0.479 114 T N -0.438 114.362 114.554 0.409 0.000 2.674 114 T HA -0.158 4.192 4.350 -0.000 0.000 0.265 114 T C 2.308 177.149 174.700 0.236 0.000 1.039 114 T CA 1.868 64.142 62.100 0.289 0.000 1.150 114 T CB -0.446 68.522 68.868 0.167 0.000 0.864 114 T HN 0.189 nan 8.240 nan 0.000 0.427 115 S N 1.111 116.912 115.700 0.168 0.000 2.368 115 S HA -0.125 4.345 4.470 -0.000 0.000 0.225 115 S C 2.368 177.039 174.600 0.118 0.000 1.030 115 S CA 1.337 59.602 58.200 0.107 0.000 0.999 115 S CB -0.542 62.702 63.200 0.072 0.000 0.844 115 S HN 0.543 nan 8.310 nan 0.000 0.459 116 S N 0.712 116.523 115.700 0.186 0.000 2.368 116 S HA -0.149 4.321 4.470 -0.000 0.000 0.225 116 S C 1.589 176.297 174.600 0.180 0.000 1.030 116 S CA 1.284 59.591 58.200 0.178 0.000 0.999 116 S CB -0.537 62.801 63.200 0.231 0.000 0.844 116 S HN 0.802 nan 8.310 nan 0.000 0.459 117 W N 2.128 123.467 121.300 0.064 0.000 2.355 117 W HA -0.179 4.481 4.660 -0.000 0.000 0.309 117 W C 2.284 178.827 176.519 0.041 0.000 1.206 117 W CA 1.481 58.841 57.345 0.025 0.000 1.284 117 W CB -0.518 28.945 29.460 0.005 0.000 1.145 117 W HN 0.349 nan 8.180 nan 0.000 0.502 118 R N 1.257 121.636 120.500 -0.201 0.000 2.103 118 R HA -0.193 4.147 4.340 -0.000 0.000 0.242 118 R C 2.550 178.660 176.300 -0.318 0.000 1.142 118 R CA 2.479 58.394 56.100 -0.309 0.000 0.960 118 R CB -1.012 29.243 30.300 -0.075 0.000 0.858 118 R HN 0.012 nan 8.270 nan 0.000 0.439 119 S N -0.781 114.807 115.700 -0.187 0.000 2.378 119 S HA -0.180 4.290 4.470 -0.000 0.000 0.229 119 S C 1.586 176.058 174.600 -0.212 0.000 1.052 119 S CA 1.845 59.960 58.200 -0.143 0.000 1.084 119 S CB -0.246 62.920 63.200 -0.057 0.000 0.950 119 S HN 0.451 nan 8.310 nan 0.000 0.440 120 V N -1.542 118.183 119.914 -0.315 0.000 3.578 120 V HA 0.583 4.703 4.120 -0.000 0.000 0.290 120 V C 1.787 177.548 176.094 -0.556 0.000 1.376 120 V CA 0.587 62.690 62.300 -0.328 0.000 1.083 120 V CB -0.376 31.326 31.823 -0.202 0.000 0.911 120 V HN 0.355 nan 8.190 nan 0.000 0.433 121 A N 0.803 123.081 122.820 -0.903 0.000 1.940 121 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 121 A C 1.972 179.296 177.584 -0.432 0.000 1.176 121 A CA 2.242 53.583 52.037 -1.160 0.000 0.631 121 A CB -0.592 17.674 19.000 -1.223 0.000 0.814 121 A HN 0.543 nan 8.150 nan 0.000 0.446 122 D N -1.158 119.073 120.400 -0.283 0.000 2.123 122 D HA -0.059 4.581 4.640 -0.000 0.000 0.200 122 D C 1.977 178.207 176.300 -0.116 0.000 0.976 122 D CA 1.660 55.577 54.000 -0.137 0.000 0.831 122 D CB -0.297 40.436 40.800 -0.112 0.000 0.974 122 D HN 0.355 nan 8.370 nan 0.000 0.469 123 T N 1.137 115.596 114.554 -0.159 0.000 2.777 123 T HA -0.032 4.318 4.350 -0.000 0.000 0.266 123 T C 2.158 176.753 174.700 -0.175 0.000 1.040 123 T CA 0.490 62.490 62.100 -0.167 0.000 1.141 123 T CB -0.097 68.663 68.868 -0.180 0.000 0.868 123 T HN 0.096 nan 8.240 nan 0.000 0.444 124 L N 0.478 121.604 121.223 -0.162 0.000 2.156 124 L HA 0.026 4.366 4.340 -0.000 0.000 0.208 124 L C 2.759 179.660 176.870 0.052 0.000 1.095 124 L CA 0.980 55.769 54.840 -0.085 0.000 0.770 124 L CB -0.388 41.643 42.059 -0.047 0.000 0.914 124 L HN 0.184 nan 8.230 nan 0.000 0.439 125 R N -0.098 120.458 120.500 0.093 0.000 2.075 125 R HA -0.197 4.143 4.340 -0.000 0.000 0.232 125 R C 2.384 178.742 176.300 0.096 0.000 1.126 125 R CA 1.313 57.522 56.100 0.181 0.000 0.963 125 R CB -0.220 30.195 30.300 0.192 0.000 0.858 125 R HN 0.275 nan 8.270 nan 0.000 0.435 126 Q N 0.935 120.744 119.800 0.015 0.000 2.014 126 Q HA -0.249 4.091 4.340 -0.000 0.000 0.207 126 Q C 1.802 177.782 176.000 -0.035 0.000 0.993 126 Q CA 2.207 57.997 55.803 -0.020 0.000 0.850 126 Q CB -0.048 28.649 28.738 -0.069 0.000 0.916 126 Q HN 0.207 nan 8.270 nan 0.000 0.417 127 K N -0.557 119.798 120.400 -0.076 0.000 2.103 127 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 127 K C 2.009 178.614 176.600 0.008 0.000 1.048 127 K CA 1.218 57.460 56.287 -0.075 0.000 0.930 127 K CB -0.162 32.241 32.500 -0.162 0.000 0.716 127 K HN 0.070 nan 8.250 nan 0.000 0.444 128 V N 0.438 120.382 119.914 0.049 0.000 2.346 128 V HA -0.185 3.935 4.120 -0.000 0.000 0.244 128 V C 1.906 177.973 176.094 -0.045 0.000 1.037 128 V CA 1.618 63.960 62.300 0.070 0.000 1.029 128 V CB -0.290 31.659 31.823 0.210 0.000 0.663 128 V HN 0.318 nan 8.190 nan 0.000 0.454 129 E N 0.005 120.179 120.200 -0.044 0.000 2.118 129 E HA -0.244 4.106 4.350 -0.000 0.000 0.195 129 E C 1.938 178.488 176.600 -0.082 0.000 0.992 129 E CA 1.528 57.867 56.400 -0.103 0.000 0.804 129 E CB -0.110 29.593 29.700 0.005 0.000 0.741 129 E HN 0.586 nan 8.360 nan 0.000 0.458 130 D N 0.037 120.412 120.400 -0.043 0.000 2.097 130 D HA -0.153 4.487 4.640 -0.000 0.000 0.195 130 D C 1.853 178.133 176.300 -0.033 0.000 0.989 130 D CA 1.329 55.306 54.000 -0.038 0.000 0.827 130 D CB -0.327 40.456 40.800 -0.027 0.000 0.966 130 D HN 0.197 nan 8.370 nan 0.000 0.456 131 A N 0.701 123.522 122.820 0.003 0.000 1.902 131 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 131 A C 2.561 180.170 177.584 0.043 0.000 1.181 131 A CA 1.335 53.422 52.037 0.084 0.000 0.623 131 A CB -0.796 18.262 19.000 0.098 0.000 0.818 131 A HN 0.142 nan 8.150 nan 0.000 0.443 132 V N 1.491 121.361 119.914 -0.073 0.000 2.255 132 V HA -0.339 3.781 4.120 -0.000 0.000 0.247 132 V C 2.738 178.774 176.094 -0.095 0.000 1.051 132 V CA 2.449 64.675 62.300 -0.123 0.000 1.018 132 V CB -1.032 30.587 31.823 -0.339 0.000 0.641 132 V HN 0.806 nan 8.190 nan 0.000 0.445 133 R N 0.778 121.219 120.500 -0.099 0.000 2.115 133 R HA -0.192 4.148 4.340 -0.000 0.000 0.230 133 R C 2.037 178.253 176.300 -0.140 0.000 1.111 133 R CA 1.832 57.880 56.100 -0.087 0.000 0.976 133 R CB -0.463 29.799 30.300 -0.064 0.000 0.870 133 R HN 0.525 nan 8.270 nan 0.000 0.445 134 E N 1.292 121.366 120.200 -0.210 0.000 2.107 134 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 134 E C 0.070 176.261 176.600 -0.682 0.000 0.982 134 E CA 0.963 57.108 56.400 -0.426 0.000 0.809 134 E CB 0.275 29.704 29.700 -0.452 0.000 0.756 134 E HN 0.515 nan 8.360 nan 0.000 0.459 135 H N -0.481 118.443 119.070 -0.244 0.000 2.379 135 H HA 0.187 4.743 4.556 -0.000 0.000 0.229 135 H C -2.023 173.193 175.328 -0.188 0.000 1.423 135 H CA -1.499 54.297 56.048 -0.420 0.000 1.375 135 H CB 1.149 30.314 29.762 -0.997 0.000 1.592 135 H HN 0.215 nan 8.280 nan 0.000 0.507 136 P HA -0.109 nan 4.420 nan 0.000 0.230 136 P C 0.825 178.193 177.300 0.113 0.000 1.158 136 P CA 0.941 64.065 63.100 0.040 0.000 0.769 136 P CB 0.375 32.082 31.700 0.012 0.000 0.807 137 D N -2.621 117.888 120.400 0.181 0.000 2.350 137 D HA -0.064 4.576 4.640 -0.000 0.000 0.213 137 D C 0.402 176.915 176.300 0.355 0.000 1.031 137 D CA -0.093 54.047 54.000 0.233 0.000 0.861 137 D CB -0.778 40.152 40.800 0.216 0.000 0.926 137 D HN 0.081 nan 8.370 nan 0.000 0.520 138 Y N 1.610 121.959 120.300 0.082 0.000 2.326 138 Y HA 0.281 4.831 4.550 -0.000 0.000 0.333 138 Y C 1.214 177.152 175.900 0.062 0.000 1.240 138 Y CA -1.418 56.721 58.100 0.064 0.000 1.365 138 Y CB 0.544 39.034 38.460 0.050 0.000 1.289 138 Y HN -0.174 nan 8.280 nan 0.000 0.548 139 R N 1.707 122.309 120.500 0.171 0.000 2.312 139 R HA 0.561 4.901 4.340 -0.000 0.000 0.311 139 R C -1.661 174.715 176.300 0.126 0.000 1.004 139 R CA -0.513 55.666 56.100 0.131 0.000 0.902 139 R CB 0.643 31.002 30.300 0.098 0.000 1.073 139 R HN 0.504 nan 8.270 nan 0.000 0.457 140 V N 5.551 125.537 119.914 0.119 0.000 2.432 140 V HA 0.256 4.376 4.120 -0.000 0.000 0.271 140 V C -0.277 175.821 176.094 0.006 0.000 1.046 140 V CA -0.422 61.936 62.300 0.097 0.000 0.945 140 V CB 1.396 33.311 31.823 0.153 0.000 0.992 140 V HN 0.517 nan 8.190 nan 0.000 0.471 141 V N 5.847 125.774 119.914 0.021 0.000 2.483 141 V HA 0.523 4.643 4.120 -0.000 0.000 0.297 141 V C -0.732 175.441 176.094 0.132 0.000 1.027 141 V CA -0.577 61.684 62.300 -0.066 0.000 0.855 141 V CB 1.673 33.290 31.823 -0.344 0.000 0.995 141 V HN 0.584 nan 8.190 nan 0.000 0.424 142 F N 2.298 122.221 119.950 -0.045 0.000 2.422 142 F HA 0.851 5.378 4.527 -0.000 0.000 0.333 142 F C 0.534 176.352 175.800 0.029 0.000 1.095 142 F CA -0.883 57.123 58.000 0.011 0.000 1.038 142 F CB 2.003 41.052 39.000 0.082 0.000 1.156 142 F HN 0.499 nan 8.300 nan 0.000 0.483 143 T N 0.245 114.951 114.554 0.253 0.000 2.802 143 T HA 0.788 5.138 4.350 -0.000 0.000 0.311 143 T C -0.906 173.943 174.700 0.248 0.000 1.405 143 T CA -0.287 61.962 62.100 0.247 0.000 1.016 143 T CB 1.828 70.834 68.868 0.229 0.000 1.352 143 T HN 1.076 nan 8.240 nan 0.000 0.498 144 G N 1.419 110.388 108.800 0.283 0.000 2.355 144 G HA2 0.428 4.388 3.960 -0.000 0.000 0.296 144 G HA3 0.428 4.388 3.960 -0.000 0.000 0.296 144 G C -2.085 172.994 174.900 0.299 0.000 1.507 144 G CA -0.673 44.569 45.100 0.236 0.000 0.823 144 G HN 0.949 nan 8.290 nan 0.000 0.569 145 H N 0.622 119.776 119.070 0.140 0.000 2.492 145 H HA 0.713 5.269 4.556 -0.000 0.000 0.345 145 H C 0.752 176.125 175.328 0.074 0.000 1.136 145 H CA 0.668 56.781 56.048 0.108 0.000 1.202 145 H CB 1.894 31.720 29.762 0.107 0.000 1.524 145 H HN 1.072 nan 8.280 nan 0.000 0.506 146 S N 1.964 117.391 115.700 -0.454 0.000 4.064 146 S HA -0.332 4.138 4.470 -0.000 0.000 0.625 146 S C 1.458 175.870 174.600 -0.312 0.000 2.010 146 S CA 1.268 59.291 58.200 -0.294 0.000 4.186 146 S CB -1.307 61.696 63.200 -0.328 0.000 0.211 146 S HN 0.706 nan 8.310 nan 0.000 0.605 147 L N 2.694 123.572 121.223 -0.576 0.000 2.191 147 L HA 0.218 4.558 4.340 -0.000 0.000 0.212 147 L C 2.244 178.870 176.870 -0.406 0.000 1.103 147 L CA 2.930 57.386 54.840 -0.640 0.000 0.769 147 L CB -1.229 40.295 42.059 -0.892 0.000 0.908 147 L HN 0.665 nan 8.230 nan 0.000 0.438 148 G N -0.935 107.718 108.800 -0.245 0.000 2.422 148 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.218 148 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.218 148 G C 1.481 176.319 174.900 -0.104 0.000 1.140 148 G CA 0.442 45.479 45.100 -0.105 0.000 0.775 148 G HN 0.581 nan 8.290 nan 0.000 0.545 149 G N 0.939 109.678 108.800 -0.102 0.000 2.422 149 G HA2 0.109 4.069 3.960 -0.000 0.000 0.218 149 G HA3 0.109 4.069 3.960 -0.000 0.000 0.218 149 G C 1.966 176.762 174.900 -0.173 0.000 1.140 149 G CA 1.388 46.442 45.100 -0.077 0.000 0.775 149 G HN 0.576 nan 8.290 nan 0.000 0.545 150 A N 0.715 123.359 122.820 -0.292 0.000 1.873 150 A HA 0.136 4.456 4.320 -0.000 0.000 0.215 150 A C 2.415 179.796 177.584 -0.339 0.000 1.186 150 A CA 1.117 52.933 52.037 -0.367 0.000 0.616 150 A CB -0.433 18.063 19.000 -0.841 0.000 0.823 150 A HN 0.328 nan 8.150 nan 0.000 0.442 151 L N -0.578 120.380 121.223 -0.442 0.000 2.012 151 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 151 L C 3.126 179.493 176.870 -0.838 0.000 1.073 151 L CA 1.283 55.743 54.840 -0.632 0.000 0.748 151 L CB -0.641 40.902 42.059 -0.860 0.000 0.891 151 L HN 0.445 nan 8.230 nan 0.000 0.431 152 A N -0.495 121.955 122.820 -0.616 0.000 1.908 152 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 152 A C 2.360 179.878 177.584 -0.109 0.000 1.181 152 A CA 2.459 54.370 52.037 -0.211 0.000 0.627 152 A CB -0.948 18.113 19.000 0.101 0.000 0.818 152 A HN 0.433 nan 8.150 nan 0.000 0.445 153 T N -0.585 113.884 114.554 -0.142 0.000 2.737 153 T HA -0.095 4.255 4.350 -0.000 0.000 0.265 153 T C 1.879 176.519 174.700 -0.100 0.000 1.038 153 T CA 1.530 63.569 62.100 -0.102 0.000 1.144 153 T CB -0.398 68.409 68.868 -0.102 0.000 0.866 153 T HN 0.151 nan 8.240 nan 0.000 0.434 154 V N 1.630 121.459 119.914 -0.141 0.000 2.358 154 V HA -0.128 3.992 4.120 -0.000 0.000 0.246 154 V C 2.888 178.747 176.094 -0.392 0.000 1.047 154 V CA 1.620 63.871 62.300 -0.080 0.000 1.035 154 V CB -1.176 30.652 31.823 0.009 0.000 0.658 154 V HN 0.520 nan 8.190 nan 0.000 0.452 155 A N 0.539 122.820 122.820 -0.899 0.000 1.883 155 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 155 A C 2.435 179.894 177.584 -0.209 0.000 1.186 155 A CA 2.084 53.320 52.037 -1.335 0.000 0.624 155 A CB -1.335 16.583 19.000 -1.803 0.000 0.822 155 A HN 0.529 nan 8.150 nan 0.000 0.444 156 G N -0.518 108.322 108.800 0.067 0.000 2.446 156 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.217 156 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.217 156 G C 1.729 176.626 174.900 -0.005 0.000 1.168 156 G CA 1.556 46.678 45.100 0.037 0.000 0.771 156 G HN 0.888 nan 8.290 nan 0.000 0.551 157 A N 0.307 123.151 122.820 0.041 0.000 2.015 157 A HA -0.008 4.312 4.320 -0.000 0.000 0.219 157 A C 2.058 179.775 177.584 0.221 0.000 1.163 157 A CA 2.168 54.315 52.037 0.183 0.000 0.646 157 A CB -0.302 18.909 19.000 0.351 0.000 0.806 157 A HN 0.378 nan 8.150 nan 0.000 0.448 158 D N -0.349 120.147 120.400 0.160 0.000 2.201 158 D HA 0.011 4.651 4.640 -0.000 0.000 0.209 158 D C 1.677 178.111 176.300 0.223 0.000 0.961 158 D CA 0.810 54.946 54.000 0.227 0.000 0.861 158 D CB -0.111 40.901 40.800 0.354 0.000 0.997 158 D HN 0.370 nan 8.370 nan 0.000 0.486 159 L N -0.149 121.206 121.223 0.221 0.000 2.558 159 L HA 0.216 4.556 4.340 -0.000 0.000 0.225 159 L C 1.184 178.052 176.870 -0.004 0.000 1.128 159 L CA -0.056 54.904 54.840 0.199 0.000 0.868 159 L CB -0.016 42.262 42.059 0.365 0.000 1.006 159 L HN -0.129 nan 8.230 nan 0.000 0.454 160 R N -0.006 120.463 120.500 -0.053 0.000 2.774 160 R HA 0.284 4.624 4.340 -0.000 0.000 0.269 160 R C 1.119 177.338 176.300 -0.135 0.000 1.068 160 R CA 0.816 56.810 56.100 -0.176 0.000 1.180 160 R CB 0.197 30.415 30.300 -0.136 0.000 1.077 160 R HN 0.197 nan 8.270 nan 0.000 0.513 161 G N 0.673 109.364 108.800 -0.182 0.000 2.141 161 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.231 161 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.231 161 G C 0.142 174.981 174.900 -0.102 0.000 0.984 161 G CA 0.282 45.320 45.100 -0.103 0.000 0.660 161 G HN 0.689 nan 8.290 nan 0.000 0.525 162 N N -0.152 118.427 118.700 -0.201 0.000 2.275 162 N HA 0.467 5.207 4.740 -0.000 0.000 0.236 162 N C 1.568 177.060 175.510 -0.031 0.000 1.154 162 N CA 1.223 54.215 53.050 -0.098 0.000 0.866 162 N CB 0.414 38.881 38.487 -0.035 0.000 1.093 162 N HN 1.198 nan 8.380 nan 0.000 0.515 163 G N 0.020 108.779 108.800 -0.069 0.000 2.218 163 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 163 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 163 G C -0.466 174.515 174.900 0.135 0.000 0.994 163 G CA 0.228 45.366 45.100 0.064 0.000 0.637 163 G HN 0.382 nan 8.290 nan 0.000 0.505 164 Y N 0.379 120.689 120.300 0.016 0.000 2.457 164 Y HA 0.783 5.333 4.550 -0.000 0.000 0.343 164 Y C -0.686 175.202 175.900 -0.020 0.000 0.994 164 Y CA -2.308 55.798 58.100 0.011 0.000 1.031 164 Y CB 0.948 39.424 38.460 0.028 0.000 1.246 164 Y HN -0.064 nan 8.280 nan 0.000 0.449 165 D N 3.176 123.588 120.400 0.020 0.000 2.362 165 D HA 0.406 5.046 4.640 -0.000 0.000 0.242 165 D C -0.534 175.728 176.300 -0.064 0.000 1.132 165 D CA 0.409 54.369 54.000 -0.067 0.000 0.907 165 D CB 1.154 41.941 40.800 -0.021 0.000 1.195 165 D HN 0.653 nan 8.370 nan 0.000 0.429 166 I N 1.788 122.249 120.570 -0.180 0.000 2.468 166 I HA 0.150 4.320 4.170 -0.000 0.000 0.285 166 I C -0.562 175.404 176.117 -0.251 0.000 1.039 166 I CA -0.876 60.253 61.300 -0.284 0.000 1.074 166 I CB 1.792 39.462 38.000 -0.550 0.000 1.228 166 I HN 0.003 nan 8.210 nan 0.000 0.436 167 D N 5.338 125.639 120.400 -0.165 0.000 2.225 167 D HA 0.492 5.132 4.640 -0.000 0.000 0.249 167 D C -0.551 175.667 176.300 -0.135 0.000 1.052 167 D CA -0.037 53.892 54.000 -0.118 0.000 0.909 167 D CB 2.376 43.228 40.800 0.087 0.000 1.186 167 D HN 0.035 nan 8.370 nan 0.000 0.431 168 V N 2.651 122.443 119.914 -0.204 0.000 2.487 168 V HA 0.435 4.555 4.120 -0.000 0.000 0.298 168 V C -0.825 175.147 176.094 -0.202 0.000 1.028 168 V CA -0.778 61.461 62.300 -0.101 0.000 0.860 168 V CB 1.174 32.934 31.823 -0.106 0.000 0.991 168 V HN 0.336 nan 8.190 nan 0.000 0.427 169 F N 2.892 122.819 119.950 -0.038 0.000 2.445 169 F HA 0.610 5.137 4.527 -0.000 0.000 0.348 169 F C 0.475 176.178 175.800 -0.162 0.000 1.125 169 F CA -0.429 57.525 58.000 -0.078 0.000 0.983 169 F CB 2.143 41.163 39.000 0.033 0.000 1.198 169 F HN 0.484 nan 8.300 nan 0.000 0.436 170 S N 2.347 117.909 115.700 -0.230 0.000 2.482 170 S HA 0.733 5.203 4.470 -0.000 0.000 0.303 170 S C -1.465 172.803 174.600 -0.553 0.000 1.091 170 S CA -0.711 57.361 58.200 -0.213 0.000 1.057 170 S CB 1.087 64.206 63.200 -0.136 0.000 1.031 170 S HN 0.399 nan 8.310 nan 0.000 0.485 171 Y N 0.792 121.024 120.300 -0.113 0.000 2.328 171 Y HA 0.593 5.143 4.550 -0.000 0.000 0.333 171 Y C 1.134 176.740 175.900 -0.490 0.000 0.958 171 Y CA -0.230 57.633 58.100 -0.396 0.000 1.167 171 Y CB 1.556 39.750 38.460 -0.443 0.000 1.151 171 Y HN 1.224 nan 8.280 nan 0.000 0.470 172 G N 2.019 110.630 108.800 -0.314 0.000 2.323 172 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.292 172 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.292 172 G C 0.081 175.049 174.900 0.113 0.000 1.040 172 G CA 0.130 45.303 45.100 0.122 0.000 0.942 172 G HN 0.967 nan 8.290 nan 0.000 0.506 173 A N 0.687 123.530 122.820 0.039 0.000 2.327 173 A HA 0.841 5.161 4.320 -0.000 0.000 0.283 173 A C -0.944 176.722 177.584 0.136 0.000 1.127 173 A CA -1.095 50.959 52.037 0.028 0.000 0.810 173 A CB 1.052 20.035 19.000 -0.027 0.000 1.066 173 A HN 0.310 nan 8.150 nan 0.000 0.492 174 P HA 0.206 nan 4.420 nan 0.000 0.274 174 P C -0.528 176.879 177.300 0.179 0.000 1.256 174 P CA -0.416 62.781 63.100 0.162 0.000 0.795 174 P CB 0.600 32.424 31.700 0.208 0.000 1.038 175 R N -0.332 120.181 120.500 0.021 0.000 2.641 175 R HA 0.233 4.573 4.340 -0.000 0.000 0.269 175 R C 0.668 177.128 176.300 0.266 0.000 1.074 175 R CA -0.383 55.681 56.100 -0.059 0.000 1.133 175 R CB 0.220 30.367 30.300 -0.255 0.000 1.029 175 R HN 0.251 nan 8.270 nan 0.000 0.488 176 V N 0.807 120.941 119.914 0.367 0.000 3.432 176 V HA 0.320 4.440 4.120 -0.000 0.000 0.298 176 V C 0.213 176.701 176.094 0.656 0.000 1.464 176 V CA 0.987 63.625 62.300 0.564 0.000 1.046 176 V CB 0.670 32.719 31.823 0.377 0.000 0.887 176 V HN 1.033 nan 8.190 nan 0.000 0.441 177 G N 0.576 109.712 108.800 0.559 0.000 2.341 177 G HA2 0.188 4.148 3.960 -0.000 0.000 0.299 177 G HA3 0.188 4.148 3.960 -0.000 0.000 0.299 177 G C -1.094 173.815 174.900 0.015 0.000 1.274 177 G CA -0.129 45.151 45.100 0.299 0.000 0.853 177 G HN 0.312 nan 8.290 nan 0.000 0.493 178 N N -0.607 118.077 118.700 -0.026 0.000 2.431 178 N HA 0.323 5.063 4.740 -0.000 0.000 0.289 178 N C 1.249 176.792 175.510 0.055 0.000 1.277 178 N CA -0.455 52.554 53.050 -0.067 0.000 0.972 178 N CB 0.670 39.099 38.487 -0.097 0.000 1.143 178 N HN 0.561 nan 8.380 nan 0.000 0.578 179 R N -0.508 120.011 120.500 0.032 0.000 2.096 179 R HA -0.070 4.270 4.340 -0.000 0.000 0.240 179 R C 2.070 178.423 176.300 0.088 0.000 1.139 179 R CA 2.189 58.320 56.100 0.052 0.000 0.952 179 R CB -1.088 29.228 30.300 0.028 0.000 0.854 179 R HN 0.739 nan 8.270 nan 0.000 0.436 180 A N -0.237 122.637 122.820 0.090 0.000 1.892 180 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 180 A C 2.110 179.837 177.584 0.239 0.000 1.188 180 A CA 1.623 53.732 52.037 0.120 0.000 0.631 180 A CB -0.886 18.152 19.000 0.064 0.000 0.822 180 A HN 0.461 nan 8.150 nan 0.000 0.447 181 F N 0.788 120.761 119.950 0.037 0.000 2.146 181 F HA -0.034 4.493 4.527 -0.000 0.000 0.298 181 F C 2.632 178.523 175.800 0.151 0.000 1.096 181 F CA 0.590 58.642 58.000 0.086 0.000 1.275 181 F CB -0.929 38.096 39.000 0.041 0.000 1.008 181 F HN 0.271 nan 8.300 nan 0.000 0.480 182 A N 0.059 122.937 122.820 0.097 0.000 1.883 182 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 182 A C 2.142 179.737 177.584 0.018 0.000 1.186 182 A CA 1.997 54.032 52.037 -0.003 0.000 0.624 182 A CB -0.926 18.097 19.000 0.038 0.000 0.822 182 A HN 0.518 nan 8.150 nan 0.000 0.444 183 E N -1.470 118.778 120.200 0.079 0.000 2.077 183 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 183 E C 1.754 178.399 176.600 0.075 0.000 0.989 183 E CA 1.307 57.747 56.400 0.066 0.000 0.800 183 E CB -0.303 29.447 29.700 0.083 0.000 0.746 183 E HN 0.685 nan 8.360 nan 0.000 0.452 184 F N 1.367 121.326 119.950 0.015 0.000 2.069 184 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 184 F C 1.891 177.662 175.800 -0.048 0.000 1.113 184 F CA 1.396 59.412 58.000 0.027 0.000 1.214 184 F CB -0.172 38.919 39.000 0.152 0.000 0.978 184 F HN -0.084 nan 8.300 nan 0.000 0.474 185 L N -0.506 120.669 121.223 -0.079 0.000 2.131 185 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 185 L C 2.303 179.029 176.870 -0.239 0.000 1.092 185 L CA 1.720 56.414 54.840 -0.244 0.000 0.759 185 L CB -1.068 40.814 42.059 -0.294 0.000 0.903 185 L HN 0.161 nan 8.230 nan 0.000 0.435 186 T N -0.709 113.745 114.554 -0.167 0.000 2.746 186 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 186 T C 1.690 176.286 174.700 -0.174 0.000 1.039 186 T CA 1.758 63.771 62.100 -0.145 0.000 1.142 186 T CB -0.149 68.667 68.868 -0.088 0.000 0.866 186 T HN 0.369 nan 8.240 nan 0.000 0.444 187 V N -1.142 118.649 119.914 -0.205 0.000 3.644 187 V HA 0.286 4.406 4.120 -0.000 0.000 0.267 187 V C 0.927 176.862 176.094 -0.265 0.000 1.277 187 V CA -0.332 61.851 62.300 -0.195 0.000 1.096 187 V CB -0.728 31.012 31.823 -0.139 0.000 0.828 187 V HN 0.304 nan 8.190 nan 0.000 0.446 188 Q N 2.505 122.054 119.800 -0.419 0.000 2.304 188 Q HA 0.149 4.489 4.340 -0.000 0.000 0.301 188 Q C 0.540 176.368 176.000 -0.287 0.000 1.063 188 Q CA 0.973 56.486 55.803 -0.484 0.000 0.947 188 Q CB 0.652 29.010 28.738 -0.634 0.000 1.201 188 Q HN 0.816 nan 8.270 nan 0.000 0.389 189 T N -0.208 114.216 114.554 -0.217 0.000 2.910 189 T HA 0.657 5.007 4.350 -0.000 0.000 0.279 189 T C 0.771 175.382 174.700 -0.147 0.000 0.989 189 T CA -0.015 61.992 62.100 -0.154 0.000 0.968 189 T CB 1.565 70.368 68.868 -0.108 0.000 1.135 189 T HN 0.983 nan 8.240 nan 0.000 0.562 190 G N -1.089 107.637 108.800 -0.124 0.000 2.132 190 G HA2 0.394 4.354 3.960 -0.000 0.000 0.228 190 G HA3 0.394 4.354 3.960 -0.000 0.000 0.228 190 G C 0.609 175.420 174.900 -0.148 0.000 1.000 190 G CA 0.049 45.071 45.100 -0.129 0.000 0.693 190 G HN 2.298 nan 8.290 nan 0.000 0.515 191 G N -2.530 106.183 108.800 -0.144 0.000 2.347 191 G HA2 0.570 4.530 3.960 -0.000 0.000 0.321 191 G HA3 0.570 4.530 3.960 -0.000 0.000 0.321 191 G C -0.740 174.035 174.900 -0.208 0.000 1.412 191 G CA 0.306 45.312 45.100 -0.156 0.000 0.990 191 G HN 1.188 nan 8.290 nan 0.000 0.637 192 T N 0.509 114.909 114.554 -0.256 0.000 2.829 192 T HA 0.578 4.928 4.350 -0.000 0.000 0.280 192 T C -0.490 173.868 174.700 -0.570 0.000 0.999 192 T CA -0.479 61.360 62.100 -0.435 0.000 0.983 192 T CB 1.755 70.285 68.868 -0.563 0.000 0.968 192 T HN 1.002 nan 8.240 nan 0.000 0.446 193 L N 3.801 124.707 121.223 -0.529 0.000 2.265 193 L HA 0.481 4.821 4.340 -0.000 0.000 0.288 193 L C -1.588 174.939 176.870 -0.573 0.000 1.058 193 L CA -0.583 53.987 54.840 -0.449 0.000 0.809 193 L CB -0.229 41.657 42.059 -0.289 0.000 1.179 193 L HN 0.592 nan 8.230 nan 0.000 0.429 194 Y N 5.077 125.131 120.300 -0.411 0.000 2.478 194 Y HA 0.470 5.020 4.550 0.000 0.000 0.329 194 Y C 0.241 175.962 175.900 -0.298 0.000 0.967 194 Y CA -0.447 57.446 58.100 -0.345 0.000 1.255 194 Y CB 0.796 38.877 38.460 -0.632 0.000 1.103 194 Y HN 0.539 nan 8.280 nan 0.000 0.497 195 R N 4.798 125.305 120.500 0.012 0.000 2.215 195 R HA 0.534 4.874 4.340 -0.000 0.000 0.337 195 R C -1.229 175.054 176.300 -0.029 0.000 1.010 195 R CA -0.275 55.777 56.100 -0.081 0.000 0.871 195 R CB 0.168 30.413 30.300 -0.091 0.000 1.134 195 R HN 0.696 nan 8.270 nan 0.000 0.477 196 I N 4.004 124.466 120.570 -0.181 0.000 2.385 196 I HA 0.308 4.478 4.170 -0.000 0.000 0.294 196 I C 0.306 176.517 176.117 0.157 0.000 0.988 196 I CA -0.446 60.812 61.300 -0.071 0.000 1.265 196 I CB 1.968 39.771 38.000 -0.328 0.000 1.388 196 I HN 0.650 nan 8.210 nan 0.000 0.480 197 T N 1.077 115.866 114.554 0.391 0.000 2.883 197 T HA 0.426 4.776 4.350 -0.000 0.000 0.296 197 T C -1.039 174.017 174.700 0.594 0.000 1.117 197 T CA -0.784 61.663 62.100 0.578 0.000 1.006 197 T CB 2.030 71.134 68.868 0.394 0.000 1.191 197 T HN 0.649 nan 8.240 nan 0.000 0.508 198 H N 1.254 120.530 119.070 0.342 0.000 2.689 198 H HA 0.353 4.909 4.556 -0.000 0.000 0.346 198 H C 1.247 176.665 175.328 0.149 0.000 1.037 198 H CA 0.074 56.090 56.048 -0.053 0.000 1.234 198 H CB 1.760 31.144 29.762 -0.629 0.000 1.572 198 H HN 1.237 nan 8.280 nan 0.000 0.524 199 T N 2.854 117.217 114.554 -0.318 0.000 2.103 199 T HA -0.416 3.934 4.350 -0.000 0.000 0.093 199 T C 1.009 175.877 174.700 0.281 0.000 1.786 199 T CA 2.095 64.163 62.100 -0.054 0.000 0.758 199 T CB -1.163 67.441 68.868 -0.441 0.000 0.800 199 T HN 0.800 nan 8.240 nan 0.000 0.397 200 N N 1.794 120.540 118.700 0.076 0.000 2.328 200 N HA 0.207 4.947 4.740 -0.000 0.000 0.247 200 N C -0.547 175.038 175.510 0.124 0.000 1.165 200 N CA 0.154 53.276 53.050 0.121 0.000 0.873 200 N CB -0.097 38.441 38.487 0.085 0.000 1.125 200 N HN 0.745 nan 8.380 nan 0.000 0.513 201 D N 1.334 121.839 120.400 0.175 0.000 2.662 201 D HA -0.129 4.511 4.640 -0.000 0.000 0.233 201 D C 1.247 177.654 176.300 0.178 0.000 1.129 201 D CA 0.065 54.214 54.000 0.248 0.000 0.851 201 D CB 0.526 41.577 40.800 0.418 0.000 1.152 201 D HN 0.352 nan 8.370 nan 0.000 0.507 202 I N 4.046 124.689 120.570 0.121 0.000 2.264 202 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 202 I C 1.882 178.017 176.117 0.031 0.000 1.111 202 I CA 0.856 62.192 61.300 0.060 0.000 1.382 202 I CB 0.252 38.273 38.000 0.035 0.000 1.060 202 I HN 0.350 nan 8.210 nan 0.000 0.418 203 V N 1.920 121.829 119.914 -0.009 0.000 2.392 203 V HA -0.156 3.964 4.120 -0.000 0.000 0.249 203 V C -0.584 175.564 176.094 0.090 0.000 1.059 203 V CA 1.942 64.233 62.300 -0.016 0.000 1.051 203 V CB -1.969 29.754 31.823 -0.167 0.000 0.658 203 V HN 0.395 nan 8.190 nan 0.000 0.455 204 P HA -0.024 nan 4.420 nan 0.000 0.237 204 P C 1.293 178.743 177.300 0.250 0.000 1.178 204 P CA 0.840 64.094 63.100 0.256 0.000 0.766 204 P CB -0.057 31.774 31.700 0.218 0.000 0.876 205 R N -1.217 119.347 120.500 0.107 0.000 2.334 205 R HA 0.277 4.617 4.340 -0.000 0.000 0.220 205 R C 0.286 176.545 176.300 -0.069 0.000 0.917 205 R CA 0.237 56.355 56.100 0.029 0.000 1.073 205 R CB -0.204 30.108 30.300 0.020 0.000 1.056 205 R HN 0.192 nan 8.270 nan 0.000 0.506 206 L N -0.389 120.777 121.223 -0.096 0.000 2.371 206 L HA 0.531 4.871 4.340 -0.000 0.000 0.262 206 L C -2.434 174.264 176.870 -0.286 0.000 1.006 206 L CA -2.800 51.899 54.840 -0.235 0.000 0.818 206 L CB 2.535 44.494 42.059 -0.168 0.000 1.354 206 L HN -0.214 nan 8.230 nan 0.000 0.415 207 P HA 0.125 nan 4.420 nan 0.000 0.271 207 P C -2.573 174.310 177.300 -0.695 0.000 1.244 207 P CA -0.846 61.689 63.100 -0.941 0.000 0.793 207 P CB -0.133 30.742 31.700 -1.375 0.000 0.984 208 P HA 0.139 nan 4.420 nan 0.000 0.272 208 P C 0.895 178.172 177.300 -0.039 0.000 1.230 208 P CA -0.053 62.896 63.100 -0.252 0.000 0.788 208 P CB 0.445 32.075 31.700 -0.117 0.000 0.949 209 R N 1.315 121.816 120.500 0.001 0.000 2.120 209 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 209 R C 1.421 177.752 176.300 0.052 0.000 1.123 209 R CA 1.491 57.617 56.100 0.044 0.000 0.975 209 R CB -0.581 29.725 30.300 0.010 0.000 0.866 209 R HN 0.560 nan 8.270 nan 0.000 0.446 210 E N -0.237 119.977 120.200 0.023 0.000 2.338 210 E HA -0.105 4.245 4.350 -0.000 0.000 0.197 210 E C 0.734 177.208 176.600 -0.211 0.000 1.007 210 E CA 0.775 57.119 56.400 -0.093 0.000 0.849 210 E CB -0.152 29.451 29.700 -0.161 0.000 0.774 210 E HN 0.250 nan 8.360 nan 0.000 0.506 211 F N -0.489 119.475 119.950 0.024 0.000 2.645 211 F HA 0.301 4.828 4.527 -0.000 0.000 0.300 211 F C 1.422 177.302 175.800 0.133 0.000 1.115 211 F CA 0.268 58.334 58.000 0.110 0.000 1.355 211 F CB 0.511 39.596 39.000 0.141 0.000 1.026 211 F HN 0.050 nan 8.300 nan 0.000 0.536 212 G N -0.563 108.328 108.800 0.150 0.000 2.137 212 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.237 212 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.237 212 G C -0.259 174.621 174.900 -0.034 0.000 1.002 212 G CA -0.487 44.628 45.100 0.025 0.000 0.702 212 G HN 0.301 nan 8.290 nan 0.000 0.515 213 Y N 0.318 120.631 120.300 0.021 0.000 2.419 213 Y HA 0.740 5.290 4.550 0.000 0.000 0.328 213 Y C 0.817 176.693 175.900 -0.041 0.000 1.162 213 Y CA -0.384 57.716 58.100 0.001 0.000 1.174 213 Y CB 2.229 40.669 38.460 -0.033 0.000 1.228 213 Y HN 0.152 nan 8.280 nan 0.000 0.473 214 S N 0.264 116.024 115.700 0.100 0.000 2.588 214 S HA 0.421 4.891 4.470 -0.000 0.000 0.275 214 S C -1.751 172.838 174.600 -0.018 0.000 1.130 214 S CA -0.825 57.392 58.200 0.029 0.000 0.855 214 S CB 1.251 64.477 63.200 0.043 0.000 1.116 214 S HN 0.506 nan 8.310 nan 0.000 0.472 215 H N 1.152 120.250 119.070 0.045 0.000 2.499 215 H HA 0.540 5.096 4.556 -0.000 0.000 0.340 215 H C 0.328 175.643 175.328 -0.021 0.000 1.148 215 H CA -0.411 55.645 56.048 0.014 0.000 1.215 215 H CB 1.688 31.450 29.762 -0.000 0.000 1.529 215 H HN 0.723 nan 8.280 nan 0.000 0.510 216 S N 1.358 117.128 115.700 0.117 0.000 2.641 216 S HA 0.343 4.813 4.470 -0.000 0.000 0.261 216 S C 0.471 175.060 174.600 -0.017 0.000 1.257 216 S CA -0.749 57.453 58.200 0.003 0.000 0.983 216 S CB 1.375 64.533 63.200 -0.070 0.000 0.990 216 S HN 0.520 nan 8.310 nan 0.000 0.572 217 S N 0.850 116.519 115.700 -0.052 0.000 2.548 217 S HA 0.745 5.215 4.470 -0.000 0.000 0.286 217 S C -2.843 171.704 174.600 -0.089 0.000 1.098 217 S CA -1.591 56.567 58.200 -0.070 0.000 0.930 217 S CB 1.306 64.472 63.200 -0.058 0.000 1.070 217 S HN 0.698 nan 8.310 nan 0.000 0.480 218 P HA 0.413 nan 4.420 nan 0.000 0.306 218 P C -1.256 175.958 177.300 -0.145 0.000 1.309 218 P CA -0.426 62.588 63.100 -0.143 0.000 0.759 218 P CB 0.513 32.076 31.700 -0.229 0.000 1.314 219 E N -0.758 119.324 120.200 -0.196 0.000 2.256 219 E HA 0.321 4.671 4.350 -0.000 0.000 0.268 219 E C -1.562 174.957 176.600 -0.134 0.000 0.877 219 E CA -0.637 55.697 56.400 -0.112 0.000 0.757 219 E CB 1.052 30.690 29.700 -0.104 0.000 1.183 219 E HN 0.298 nan 8.360 nan 0.000 0.418 220 Y N 3.394 123.761 120.300 0.113 0.000 2.417 220 Y HA 0.289 4.839 4.550 -0.000 0.000 0.336 220 Y C -0.727 175.333 175.900 0.266 0.000 0.961 220 Y CA -0.766 57.459 58.100 0.208 0.000 1.215 220 Y CB 0.736 39.305 38.460 0.181 0.000 1.120 220 Y HN 0.487 nan 8.280 nan 0.000 0.499 221 W N 6.623 128.030 121.300 0.179 0.000 2.376 221 W HA 0.628 5.288 4.660 -0.000 0.000 0.312 221 W C -1.360 175.254 176.519 0.157 0.000 1.060 221 W CA -1.788 55.640 57.345 0.138 0.000 1.221 221 W CB 0.628 30.132 29.460 0.072 0.000 1.281 221 W HN 0.372 nan 8.180 nan 0.000 0.456 222 I N 7.884 128.377 120.570 -0.128 0.000 2.312 222 I HA 0.109 4.279 4.170 -0.000 0.000 0.291 222 I C 1.039 176.750 176.117 -0.676 0.000 1.031 222 I CA -0.087 61.063 61.300 -0.250 0.000 1.293 222 I CB 1.038 38.971 38.000 -0.112 0.000 1.403 222 I HN 0.467 nan 8.210 nan 0.000 0.484 223 K N 3.293 123.261 120.400 -0.721 0.000 2.400 223 K HA 0.068 4.388 4.320 -0.000 0.000 0.194 223 K C 0.672 177.059 176.600 -0.356 0.000 1.033 223 K CA 0.065 55.869 56.287 -0.806 0.000 1.021 223 K CB 0.134 32.241 32.500 -0.655 0.000 0.808 223 K HN 0.705 nan 8.250 nan 0.000 0.505 224 S N 0.790 116.389 115.700 -0.168 0.000 2.576 224 S HA 0.282 4.752 4.470 -0.000 0.000 0.276 224 S C 0.796 175.432 174.600 0.059 0.000 1.339 224 S CA -0.860 57.317 58.200 -0.038 0.000 1.039 224 S CB 1.187 64.398 63.200 0.019 0.000 0.902 224 S HN 0.238 nan 8.310 nan 0.000 0.516 225 G N 1.048 109.858 108.800 0.017 0.000 2.716 225 G HA2 0.364 4.324 3.960 -0.000 0.000 0.251 225 G HA3 0.364 4.324 3.960 -0.000 0.000 0.251 225 G C -0.180 174.751 174.900 0.052 0.000 1.224 225 G CA -0.615 44.488 45.100 0.005 0.000 0.891 225 G HN 0.764 nan 8.290 nan 0.000 0.561 226 T N 0.984 115.510 114.554 -0.046 0.000 2.870 226 T HA 0.286 4.636 4.350 -0.000 0.000 0.300 226 T C 1.204 175.423 174.700 -0.802 0.000 0.989 226 T CA 0.281 62.216 62.100 -0.276 0.000 1.139 226 T CB 0.223 69.043 68.868 -0.080 0.000 0.920 226 T HN 0.615 nan 8.240 nan 0.000 0.537 227 L N 1.701 121.704 121.223 -2.033 0.000 4.950 227 L HA -0.153 4.187 4.340 -0.000 0.000 0.413 227 L C -0.086 176.252 176.870 -0.887 0.000 1.020 227 L CA 0.018 53.717 54.840 -1.903 0.000 1.239 227 L CB -1.740 39.787 42.059 -0.886 0.000 2.004 227 L HN 0.410 nan 8.230 nan 0.000 0.658 228 V N 0.134 119.765 119.914 -0.472 0.000 2.394 228 V HA 0.396 4.516 4.120 -0.000 0.000 0.282 228 V C -1.753 174.524 176.094 0.305 0.000 1.031 228 V CA -1.430 60.858 62.300 -0.019 0.000 0.881 228 V CB 1.451 33.265 31.823 -0.015 0.000 0.982 228 V HN -0.137 nan 8.190 nan 0.000 0.451 229 P HA 0.077 nan 4.420 nan 0.000 0.266 229 P C -0.601 176.837 177.300 0.230 0.000 1.193 229 P CA 0.118 63.391 63.100 0.290 0.000 0.770 229 P CB 0.440 32.256 31.700 0.193 0.000 0.836 230 V N 2.590 122.661 119.914 0.262 0.000 2.472 230 V HA 0.475 4.595 4.120 -0.000 0.000 0.290 230 V C 0.717 177.038 176.094 0.378 0.000 1.037 230 V CA -0.224 62.235 62.300 0.265 0.000 0.908 230 V CB 1.349 33.258 31.823 0.143 0.000 0.985 230 V HN 0.715 nan 8.190 nan 0.000 0.454 231 T N 1.250 115.908 114.554 0.173 0.000 2.940 231 T HA 0.436 4.786 4.350 -0.000 0.000 0.288 231 T C 1.014 175.649 174.700 -0.110 0.000 1.045 231 T CA -0.765 61.258 62.100 -0.128 0.000 1.018 231 T CB 1.550 70.347 68.868 -0.120 0.000 1.151 231 T HN 0.693 nan 8.240 nan 0.000 0.529 232 R N 1.038 121.308 120.500 -0.383 0.000 2.193 232 R HA -0.051 4.289 4.340 -0.000 0.000 0.229 232 R C 1.134 177.475 176.300 0.068 0.000 1.110 232 R CA 1.670 57.742 56.100 -0.046 0.000 0.988 232 R CB -0.904 29.321 30.300 -0.125 0.000 0.871 232 R HN 0.662 nan 8.270 nan 0.000 0.458 233 N N 0.585 119.291 118.700 0.010 0.000 2.515 233 N HA -0.046 4.694 4.740 -0.000 0.000 0.185 233 N C 0.219 175.759 175.510 0.050 0.000 1.109 233 N CA 0.657 53.727 53.050 0.033 0.000 0.903 233 N CB 0.250 38.739 38.487 0.003 0.000 0.969 233 N HN 0.264 nan 8.380 nan 0.000 0.450 234 D N 0.265 120.705 120.400 0.067 0.000 2.339 234 D HA 0.105 4.745 4.640 -0.000 0.000 0.217 234 D C 0.099 176.430 176.300 0.051 0.000 1.050 234 D CA 0.309 54.328 54.000 0.031 0.000 0.856 234 D CB 0.792 41.602 40.800 0.017 0.000 0.922 234 D HN 0.305 nan 8.370 nan 0.000 0.518 235 I N 1.913 122.588 120.570 0.176 0.000 2.307 235 I HA 0.153 4.323 4.170 -0.000 0.000 0.289 235 I C -0.215 176.072 176.117 0.283 0.000 1.021 235 I CA -0.630 60.833 61.300 0.272 0.000 1.224 235 I CB 1.785 40.080 38.000 0.491 0.000 1.376 235 I HN -0.400 nan 8.210 nan 0.000 0.470 236 V N 6.650 126.725 119.914 0.270 0.000 2.439 236 V HA 0.213 4.333 4.120 -0.000 0.000 0.282 236 V C 0.393 176.632 176.094 0.241 0.000 1.039 236 V CA -0.826 61.635 62.300 0.268 0.000 0.913 236 V CB 1.622 33.632 31.823 0.311 0.000 0.983 236 V HN 0.638 nan 8.190 nan 0.000 0.460 237 K N 5.254 125.730 120.400 0.127 0.000 2.310 237 K HA 0.454 4.774 4.320 -0.000 0.000 0.290 237 K C -0.906 175.644 176.600 -0.082 0.000 1.077 237 K CA -0.205 56.016 56.287 -0.110 0.000 0.922 237 K CB 0.272 32.703 32.500 -0.116 0.000 1.057 237 K HN 0.603 nan 8.250 nan 0.000 0.479 238 I N 4.755 125.253 120.570 -0.120 0.000 2.362 238 I HA 0.170 4.340 4.170 -0.000 0.000 0.289 238 I C -0.056 175.992 176.117 -0.115 0.000 0.994 238 I CA -0.621 60.630 61.300 -0.083 0.000 1.158 238 I CB 1.626 39.582 38.000 -0.073 0.000 1.315 238 I HN 0.533 nan 8.210 nan 0.000 0.451 239 E N 4.827 124.976 120.200 -0.085 0.000 2.214 239 E HA 0.705 5.055 4.350 -0.000 0.000 0.274 239 E C -0.188 176.377 176.600 -0.059 0.000 0.977 239 E CA -0.810 55.544 56.400 -0.077 0.000 0.827 239 E CB 2.087 31.753 29.700 -0.058 0.000 1.130 239 E HN 0.827 nan 8.360 nan 0.000 0.394 240 G N 2.149 110.917 108.800 -0.054 0.000 3.226 240 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.685 240 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.685 240 G C -0.519 174.363 174.900 -0.030 0.000 1.207 240 G CA -1.092 43.985 45.100 -0.038 0.000 0.877 240 G HN 0.464 nan 8.290 nan 0.000 0.585 241 I N 2.698 123.258 120.570 -0.017 0.000 2.742 241 I HA 0.071 4.241 4.170 -0.000 0.000 0.287 241 I C 0.847 176.970 176.117 0.010 0.000 1.186 241 I CA 0.824 62.124 61.300 0.001 0.000 1.417 241 I CB 0.394 38.398 38.000 0.006 0.000 1.377 241 I HN 0.716 nan 8.210 nan 0.000 0.556 242 D N 3.362 123.783 120.400 0.035 0.000 3.090 242 D HA -0.157 4.483 4.640 -0.000 0.000 0.215 242 D C 0.347 176.647 176.300 0.001 0.000 1.140 242 D CA 0.990 55.010 54.000 0.034 0.000 0.937 242 D CB -1.034 39.778 40.800 0.019 0.000 1.108 242 D HN 0.674 nan 8.370 nan 0.000 0.420 243 A N 0.336 123.144 122.820 -0.019 0.000 2.507 243 A HA 0.439 4.759 4.320 -0.000 0.000 0.235 243 A C 1.204 178.742 177.584 -0.076 0.000 1.070 243 A CA 1.029 53.036 52.037 -0.050 0.000 0.768 243 A CB 0.423 19.382 19.000 -0.070 0.000 1.011 243 A HN 0.341 nan 8.150 nan 0.000 0.502 244 T N -2.039 112.460 114.554 -0.091 0.000 2.938 244 T HA 0.709 5.059 4.350 -0.000 0.000 0.285 244 T C 0.920 175.514 174.700 -0.176 0.000 1.028 244 T CA 0.253 62.278 62.100 -0.125 0.000 1.005 244 T CB 1.537 70.351 68.868 -0.091 0.000 1.157 244 T HN 2.409 nan 8.240 nan 0.000 0.550 245 G N -0.848 107.806 108.800 -0.243 0.000 2.259 245 G HA2 0.009 3.969 3.960 -0.000 0.000 0.217 245 G HA3 0.009 3.969 3.960 -0.000 0.000 0.217 245 G C 0.547 175.050 174.900 -0.661 0.000 1.001 245 G CA 0.240 45.161 45.100 -0.298 0.000 0.627 245 G HN 1.297 nan 8.290 nan 0.000 0.501 246 G N -0.162 108.143 108.800 -0.825 0.000 3.434 246 G HA2 0.398 4.358 3.960 -0.000 0.000 0.197 246 G HA3 0.398 4.358 3.960 -0.000 0.000 0.197 246 G C 1.037 175.019 174.900 -1.530 0.000 1.559 246 G CA 1.013 45.110 45.100 -1.672 0.000 0.852 246 G HN 0.356 nan 8.290 nan 0.000 0.682 247 N N 0.634 118.797 118.700 -0.894 0.000 2.244 247 N HA -0.110 4.630 4.740 -0.000 0.000 0.183 247 N C 0.505 175.912 175.510 -0.171 0.000 1.016 247 N CA 0.550 53.441 53.050 -0.265 0.000 0.866 247 N CB -0.132 38.364 38.487 0.015 0.000 0.980 247 N HN 0.253 nan 8.380 nan 0.000 0.430 248 N N 1.749 120.332 118.700 -0.194 0.000 3.178 248 N HA 0.032 4.772 4.740 -0.000 0.000 0.300 248 N C -1.206 174.236 175.510 -0.114 0.000 1.242 248 N CA 0.187 53.180 53.050 -0.096 0.000 1.192 248 N CB -0.168 38.294 38.487 -0.040 0.000 1.463 248 N HN 0.290 nan 8.380 nan 0.000 0.539 249 Q N 0.713 120.454 119.800 -0.100 0.000 2.387 249 Q HA 0.432 4.772 4.340 -0.000 0.000 0.273 249 Q C -2.289 173.690 176.000 -0.035 0.000 1.089 249 Q CA -2.003 53.752 55.803 -0.080 0.000 0.824 249 Q CB 2.061 30.743 28.738 -0.094 0.000 1.367 249 Q HN 0.356 nan 8.270 nan 0.000 0.443 250 P HA 0.064 nan 4.420 nan 0.000 0.231 250 P C -1.489 175.811 177.300 -0.001 0.000 1.811 250 P CA 0.072 63.165 63.100 -0.011 0.000 1.051 250 P CB -0.250 31.443 31.700 -0.012 0.000 1.951 251 N N 1.140 119.843 118.700 0.006 0.000 3.157 251 N HA 0.360 5.100 4.740 -0.000 0.000 0.291 251 N C -1.019 174.503 175.510 0.020 0.000 1.515 251 N CA -1.379 51.680 53.050 0.015 0.000 0.807 251 N CB 0.446 38.945 38.487 0.021 0.000 1.672 251 N HN -0.017 nan 8.380 nan 0.000 0.592 252 I N 0.778 121.362 120.570 0.024 0.000 2.441 252 I HA 0.443 4.613 4.170 -0.000 0.000 0.287 252 I C -2.401 173.737 176.117 0.035 0.000 1.049 252 I CA -1.647 59.669 61.300 0.027 0.000 1.381 252 I CB 0.613 38.628 38.000 0.024 0.000 1.409 252 I HN 0.502 nan 8.210 nan 0.000 0.523 253 P HA 0.356 nan 4.420 nan 0.000 0.279 253 P C -1.688 175.647 177.300 0.058 0.000 1.276 253 P CA -0.304 62.827 63.100 0.052 0.000 0.801 253 P CB 0.954 32.683 31.700 0.048 0.000 1.127 254 D N -1.221 119.227 120.400 0.079 0.000 2.857 254 D HA 0.328 4.968 4.640 -0.000 0.000 0.227 254 D C 0.758 177.139 176.300 0.135 0.000 1.192 254 D CA -0.558 53.497 54.000 0.091 0.000 0.857 254 D CB 1.282 42.130 40.800 0.080 0.000 1.645 254 D HN 0.096 nan 8.370 nan 0.000 0.482 255 I N 3.130 123.782 120.570 0.137 0.000 2.400 255 I HA 0.071 4.241 4.170 -0.000 0.000 0.248 255 I C -0.985 175.277 176.117 0.243 0.000 1.109 255 I CA 0.071 61.481 61.300 0.185 0.000 1.425 255 I CB -0.655 37.435 38.000 0.150 0.000 1.094 255 I HN 0.416 nan 8.210 nan 0.000 0.425 256 P HA -0.136 nan 4.420 nan 0.000 0.218 256 P C 1.453 178.901 177.300 0.246 0.000 1.149 256 P CA 1.494 64.703 63.100 0.181 0.000 0.817 256 P CB -0.026 31.736 31.700 0.105 0.000 0.785 257 A N -0.703 122.274 122.820 0.262 0.000 2.019 257 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 257 A C 2.211 180.098 177.584 0.506 0.000 1.164 257 A CA 1.795 54.059 52.037 0.380 0.000 0.644 257 A CB -1.710 17.410 19.000 0.201 0.000 0.805 257 A HN 0.202 nan 8.150 nan 0.000 0.449 258 H N -0.044 119.245 119.070 0.364 0.000 2.457 258 H HA 0.081 4.637 4.556 -0.000 0.000 0.294 258 H C 1.195 176.873 175.328 0.583 0.000 1.064 258 H CA 1.426 57.772 56.048 0.496 0.000 1.330 258 H CB -0.183 29.809 29.762 0.384 0.000 1.395 258 H HN 0.388 nan 8.280 nan 0.000 0.541 259 L N -0.654 120.767 121.223 0.330 0.000 2.653 259 L HA 0.089 4.429 4.340 -0.000 0.000 0.232 259 L C -0.018 176.959 176.870 0.178 0.000 1.169 259 L CA -0.198 54.737 54.840 0.157 0.000 0.951 259 L CB 0.071 42.215 42.059 0.142 0.000 1.181 259 L HN 0.352 nan 8.230 nan 0.000 0.460 260 W N 0.346 121.599 121.300 -0.079 0.000 2.533 260 W HA 0.284 4.944 4.660 -0.000 0.000 0.291 260 W C -1.967 174.204 176.519 -0.580 0.000 1.013 260 W CA -0.495 56.690 57.345 -0.268 0.000 1.436 260 W CB 1.176 30.473 29.460 -0.270 0.000 1.291 260 W HN -0.073 nan 8.180 nan 0.000 0.396 261 Y N 6.966 126.909 120.300 -0.595 0.000 2.805 261 Y HA 0.212 4.762 4.550 -0.000 0.000 0.339 261 Y C 0.256 175.875 175.900 -0.467 0.000 1.012 261 Y CA -0.357 57.468 58.100 -0.458 0.000 1.262 261 Y CB -0.068 38.342 38.460 -0.084 0.000 1.100 261 Y HN 0.387 nan 8.280 nan 0.000 0.559 262 F N -0.840 118.735 119.950 -0.625 0.000 2.511 262 F HA -0.265 4.262 4.527 -0.000 0.000 0.625 262 F C 1.025 176.302 175.800 -0.872 0.000 0.499 262 F CA 1.152 58.834 58.000 -0.529 0.000 1.029 262 F CB -1.389 37.403 39.000 -0.347 0.000 1.823 262 F HN 0.535 nan 8.300 nan 0.000 0.261 263 G N -0.721 107.396 108.800 -1.138 0.000 2.523 263 G HA2 0.530 4.490 3.960 -0.000 0.000 0.291 263 G HA3 0.530 4.490 3.960 -0.000 0.000 0.291 263 G C -1.400 172.880 174.900 -1.033 0.000 1.450 263 G CA -0.930 43.357 45.100 -1.355 0.000 0.790 263 G HN 0.089 nan 8.290 nan 0.000 0.496 264 L N 0.485 121.392 121.223 -0.527 0.000 2.593 264 L HA 0.301 4.641 4.340 -0.000 0.000 0.287 264 L C 0.532 177.241 176.870 -0.268 0.000 1.243 264 L CA 0.642 55.401 54.840 -0.134 0.000 0.890 264 L CB 0.285 42.350 42.059 0.011 0.000 1.134 264 L HN 0.576 nan 8.230 nan 0.000 0.502 265 I N 1.030 121.419 120.570 -0.301 0.000 2.752 265 I HA 0.520 4.690 4.170 -0.000 0.000 0.295 265 I C 0.614 176.311 176.117 -0.699 0.000 1.219 265 I CA 0.119 61.114 61.300 -0.509 0.000 1.030 265 I CB 1.980 39.621 38.000 -0.598 0.000 1.259 265 I HN 0.658 nan 8.210 nan 0.000 0.423 266 G N 3.541 111.730 108.800 -1.019 0.000 2.137 266 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.237 266 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.237 266 G C 0.356 174.834 174.900 -0.704 0.000 1.002 266 G CA 0.604 44.808 45.100 -1.493 0.000 0.702 266 G HN 1.080 nan 8.290 nan 0.000 0.515 267 T N -4.212 110.102 114.554 -0.401 0.000 3.087 267 T HA 0.380 4.730 4.350 -0.000 0.000 0.283 267 T C 1.148 175.804 174.700 -0.073 0.000 0.956 267 T CA 0.523 62.529 62.100 -0.157 0.000 0.894 267 T CB 0.158 68.974 68.868 -0.087 0.000 1.160 267 T HN 0.893 nan 8.240 nan 0.000 0.532 268 c N 3.372 121.935 118.600 -0.061 0.000 2.648 268 c HA 0.546 5.116 4.570 -0.000 0.000 0.419 268 c C 0.754 174.882 174.090 0.063 0.000 1.352 268 c CA -0.658 55.683 56.329 0.020 0.000 1.816 268 c CB -1.374 41.172 42.510 0.059 0.000 2.598 268 c HN 0.450 nan 8.230 nan 0.000 0.598 269 L N 0.000 121.248 121.223 0.042 0.000 2.949 269 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 269 L CA 0.000 54.868 54.840 0.047 0.000 0.813 269 L CB 0.000 42.076 42.059 0.029 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502