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 2fen_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLSPFEHPFL SGLFGDSEII ELFSAKADID AMIRFETALA QAEAEASIFA DATA SEQUENCE DDEAEAIVSG LSEFAADMSA LRHGVAKDGV VVPELIRQMR AAVAGQAADK DATA SEQUENCE VHFGATSQDV IDTSLMLRLK MAAEIIATRL GHLIDTLGDL ASRDGHKPLT DATA SEQUENCE GYTRMQAAIG ITVADRAAGW IAPLERHLLR LETFAQNGFA LQFGGAAGTL DATA SEQUENCE EKLGDNAGAV RADLAKRLGL ADRPQWHNQR DGIAEFANLL SLVTGTLGKF DATA SEQUENCE GQDIALMAEI GSEIRLSGGX XXXXXXXXXN PVNAETLVTL ARFNAVQISA DATA SEQUENCE LHQSLVQEQE RSGAGWMLEW LTLPQMVTAT GTSLLVAERL AAQIDRLGA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.565 174.600 -0.058 0.000 1.055 2 S CA 0.000 58.101 58.200 -0.165 0.000 1.107 2 S CB 0.000 63.102 63.200 -0.164 0.000 0.593 3 L N 0.385 121.582 121.223 -0.044 0.000 2.131 3 L HA 0.257 4.595 4.340 -0.003 0.000 0.206 3 L C 1.117 177.953 176.870 -0.058 0.000 1.087 3 L CA 0.881 55.700 54.840 -0.034 0.000 0.767 3 L CB -0.227 41.819 42.059 -0.021 0.000 0.917 3 L HN 0.650 nan 8.230 nan 0.000 0.441 4 S N -1.101 114.564 115.700 -0.058 0.000 2.454 4 S HA 0.311 4.779 4.470 -0.003 0.000 0.306 4 S C -1.744 172.748 174.600 -0.180 0.000 1.100 4 S CA -1.345 56.767 58.200 -0.146 0.000 1.087 4 S CB 1.692 64.871 63.200 -0.035 0.000 1.019 4 S HN -0.151 nan 8.310 nan 0.000 0.480 5 P HA -0.062 nan 4.420 nan 0.000 0.221 5 P C 0.728 177.922 177.300 -0.176 0.000 1.145 5 P CA 1.164 64.018 63.100 -0.410 0.000 0.795 5 P CB -0.007 31.134 31.700 -0.931 0.000 0.775 6 F N 0.144 120.049 119.950 -0.075 0.000 2.216 6 F HA -0.119 4.406 4.527 -0.002 0.000 0.300 6 F C 1.877 177.700 175.800 0.038 0.000 1.085 6 F CA 0.934 58.950 58.000 0.027 0.000 1.326 6 F CB -0.544 38.441 39.000 -0.024 0.000 1.027 6 F HN 0.015 nan 8.300 nan 0.000 0.497 7 E N -1.640 118.674 120.200 0.189 0.000 2.481 7 E HA -0.013 4.336 4.350 -0.003 0.000 0.198 7 E C 0.288 176.916 176.600 0.047 0.000 1.027 7 E CA -0.155 56.307 56.400 0.103 0.000 0.900 7 E CB 0.010 29.746 29.700 0.060 0.000 0.993 7 E HN 0.290 nan 8.360 nan 0.000 0.482 8 H N 1.706 120.747 119.070 -0.048 0.000 2.764 8 H HA 0.044 4.599 4.556 -0.003 0.000 0.341 8 H C -1.706 173.541 175.328 -0.135 0.000 1.072 8 H CA -1.677 54.285 56.048 -0.143 0.000 1.444 8 H CB 1.454 31.094 29.762 -0.204 0.000 1.458 8 H HN -0.159 nan 8.280 nan 0.000 0.572 9 P HA -0.222 nan 4.420 nan 0.000 0.216 9 P C 1.041 178.401 177.300 0.100 0.000 1.157 9 P CA 1.932 64.959 63.100 -0.123 0.000 0.880 9 P CB -0.050 31.492 31.700 -0.263 0.000 0.791 10 F N -2.747 117.411 119.950 0.347 0.000 2.383 10 F HA 0.224 4.750 4.527 -0.003 0.000 0.287 10 F C 1.921 177.802 175.800 0.134 0.000 1.069 10 F CA 0.332 58.454 58.000 0.202 0.000 1.402 10 F CB -1.655 37.418 39.000 0.122 0.000 1.116 10 F HN -0.286 nan 8.300 nan 0.000 0.549 11 L N 1.322 122.695 121.223 0.251 0.000 2.275 11 L HA -0.109 4.229 4.340 -0.003 0.000 0.215 11 L C 2.535 179.540 176.870 0.225 0.000 1.119 11 L CA 1.303 56.237 54.840 0.156 0.000 0.790 11 L CB -0.910 41.067 42.059 -0.137 0.000 0.919 11 L HN 0.450 nan 8.230 nan 0.000 0.443 12 S N -0.204 115.622 115.700 0.210 0.000 2.547 12 S HA -0.090 4.378 4.470 -0.003 0.000 0.235 12 S C 1.964 176.649 174.600 0.142 0.000 0.980 12 S CA 0.701 59.020 58.200 0.198 0.000 0.941 12 S CB -0.669 62.630 63.200 0.165 0.000 0.763 12 S HN 0.450 nan 8.310 nan 0.000 0.532 13 G N 0.801 109.678 108.800 0.129 0.000 2.535 13 G HA2 0.004 3.962 3.960 -0.003 0.000 0.218 13 G HA3 0.004 3.962 3.960 -0.003 0.000 0.218 13 G C 1.164 176.073 174.900 0.015 0.000 1.122 13 G CA 0.980 46.125 45.100 0.074 0.000 0.769 13 G HN 0.522 nan 8.290 nan 0.000 0.549 14 L N -2.356 118.864 121.223 -0.005 0.000 2.600 14 L HA 0.540 4.879 4.340 -0.003 0.000 0.213 14 L C 1.383 178.077 176.870 -0.294 0.000 1.045 14 L CA 0.604 55.314 54.840 -0.217 0.000 0.863 14 L CB -0.070 41.768 42.059 -0.368 0.000 1.189 14 L HN 0.099 nan 8.230 nan 0.000 0.484 15 F N 0.295 120.267 119.950 0.037 0.000 2.695 15 F HA 0.462 4.988 4.527 -0.003 0.000 0.303 15 F C 1.423 177.364 175.800 0.235 0.000 1.091 15 F CA -0.093 57.972 58.000 0.108 0.000 1.300 15 F CB -0.096 38.859 39.000 -0.074 0.000 1.071 15 F HN 0.105 nan 8.300 nan 0.000 0.578 16 G N 0.292 109.248 108.800 0.259 0.000 2.403 16 G HA2 0.248 4.206 3.960 -0.003 0.000 0.259 16 G HA3 0.248 4.206 3.960 -0.003 0.000 0.259 16 G C -0.982 174.001 174.900 0.137 0.000 1.244 16 G CA 0.000 45.223 45.100 0.204 0.000 0.849 16 G HN 0.068 nan 8.290 nan 0.000 0.532 17 D N 1.028 121.493 120.400 0.108 0.000 2.364 17 D HA 0.119 4.758 4.640 -0.003 0.000 0.251 17 D C 1.480 177.811 176.300 0.051 0.000 1.282 17 D CA -0.289 53.743 54.000 0.053 0.000 0.927 17 D CB 0.887 41.695 40.800 0.013 0.000 1.267 17 D HN 0.315 nan 8.370 nan 0.000 0.531 18 S N 1.620 117.350 115.700 0.051 0.000 2.447 18 S HA -0.123 4.345 4.470 -0.003 0.000 0.233 18 S C 1.426 176.051 174.600 0.043 0.000 1.006 18 S CA 0.755 58.984 58.200 0.048 0.000 0.957 18 S CB 0.232 63.455 63.200 0.039 0.000 0.773 18 S HN 0.522 nan 8.310 nan 0.000 0.507 19 E N 0.296 120.517 120.200 0.036 0.000 2.140 19 E HA 0.009 4.357 4.350 -0.003 0.000 0.191 19 E C 1.782 178.409 176.600 0.045 0.000 0.973 19 E CA 0.610 57.028 56.400 0.030 0.000 0.829 19 E CB 0.017 29.728 29.700 0.018 0.000 0.781 19 E HN 0.440 nan 8.360 nan 0.000 0.466 20 I N 1.474 122.079 120.570 0.060 0.000 2.202 20 I HA -0.228 3.941 4.170 -0.003 0.000 0.242 20 I C 2.418 178.647 176.117 0.188 0.000 1.091 20 I CA 1.105 62.471 61.300 0.110 0.000 1.368 20 I CB -0.784 37.267 38.000 0.085 0.000 1.058 20 I HN 0.229 nan 8.210 nan 0.000 0.410 21 I N 0.903 121.552 120.570 0.133 0.000 2.335 21 I HA -0.295 3.873 4.170 -0.003 0.000 0.251 21 I C 2.464 178.680 176.117 0.164 0.000 1.129 21 I CA 1.187 62.584 61.300 0.162 0.000 1.402 21 I CB -0.320 37.728 38.000 0.082 0.000 1.069 21 I HN 0.243 nan 8.210 nan 0.000 0.424 22 E N 1.522 121.779 120.200 0.095 0.000 2.118 22 E HA -0.237 4.111 4.350 -0.003 0.000 0.195 22 E C 1.901 178.513 176.600 0.020 0.000 0.992 22 E CA 1.540 57.970 56.400 0.050 0.000 0.804 22 E CB -0.216 29.499 29.700 0.024 0.000 0.741 22 E HN 0.236 nan 8.360 nan 0.000 0.458 23 L N -0.251 120.967 121.223 -0.008 0.000 2.456 23 L HA 0.014 4.353 4.340 -0.003 0.000 0.224 23 L C 1.130 177.790 176.870 -0.351 0.000 1.148 23 L CA 1.266 55.992 54.840 -0.190 0.000 0.825 23 L CB -0.662 41.225 42.059 -0.287 0.000 0.937 23 L HN 0.204 nan 8.230 nan 0.000 0.450 24 F N -1.569 118.377 119.950 -0.007 0.000 2.661 24 F HA 0.189 4.715 4.527 -0.003 0.000 0.306 24 F C 1.537 177.322 175.800 -0.026 0.000 1.094 24 F CA -0.525 57.466 58.000 -0.014 0.000 1.254 24 F CB -0.138 38.858 39.000 -0.007 0.000 1.040 24 F HN -0.061 nan 8.300 nan 0.000 0.562 25 S N 0.216 115.971 115.700 0.092 0.000 2.593 25 S HA 0.426 4.894 4.470 -0.003 0.000 0.269 25 S C 1.488 176.094 174.600 0.010 0.000 1.334 25 S CA -0.159 58.069 58.200 0.046 0.000 1.015 25 S CB 1.564 64.778 63.200 0.024 0.000 0.912 25 S HN 0.199 nan 8.310 nan 0.000 0.541 26 A N 1.633 124.452 122.820 -0.001 0.000 1.930 26 A HA -0.063 4.255 4.320 -0.003 0.000 0.217 26 A C 2.181 179.752 177.584 -0.021 0.000 1.175 26 A CA 1.462 53.487 52.037 -0.019 0.000 0.627 26 A CB -0.772 18.214 19.000 -0.023 0.000 0.815 26 A HN 0.899 nan 8.150 nan 0.000 0.443 27 K N -0.238 120.151 120.400 -0.018 0.000 2.057 27 K HA -0.089 4.229 4.320 -0.003 0.000 0.207 27 K C 2.069 178.658 176.600 -0.019 0.000 1.049 27 K CA 1.274 57.549 56.287 -0.020 0.000 0.931 27 K CB -0.264 32.224 32.500 -0.020 0.000 0.714 27 K HN 0.388 nan 8.250 nan 0.000 0.440 28 A N 0.965 123.770 122.820 -0.025 0.000 2.016 28 A HA -0.128 4.191 4.320 -0.003 0.000 0.217 28 A C 1.732 179.288 177.584 -0.046 0.000 1.162 28 A CA 1.529 53.543 52.037 -0.039 0.000 0.662 28 A CB -0.303 18.664 19.000 -0.056 0.000 0.812 28 A HN 0.421 nan 8.150 nan 0.000 0.450 29 D N 0.369 120.742 120.400 -0.045 0.000 2.103 29 D HA -0.091 4.547 4.640 -0.003 0.000 0.199 29 D C 1.720 178.013 176.300 -0.012 0.000 0.978 29 D CA 1.223 55.197 54.000 -0.044 0.000 0.829 29 D CB -0.238 40.528 40.800 -0.055 0.000 0.981 29 D HN 0.434 nan 8.370 nan 0.000 0.464 30 I N 0.624 121.195 120.570 0.001 0.000 2.226 30 I HA -0.242 3.926 4.170 -0.003 0.000 0.245 30 I C 1.796 177.952 176.117 0.065 0.000 1.100 30 I CA 1.129 62.452 61.300 0.039 0.000 1.374 30 I CB -0.267 37.755 38.000 0.037 0.000 1.057 30 I HN -0.047 nan 8.210 nan 0.000 0.413 31 D N 1.197 121.621 120.400 0.040 0.000 2.149 31 D HA -0.223 4.416 4.640 -0.003 0.000 0.194 31 D C 2.229 178.560 176.300 0.051 0.000 1.001 31 D CA 1.729 55.756 54.000 0.044 0.000 0.849 31 D CB -0.245 40.564 40.800 0.015 0.000 0.939 31 D HN 0.396 nan 8.370 nan 0.000 0.449 32 A N 0.143 122.983 122.820 0.034 0.000 1.930 32 A HA -0.119 4.199 4.320 -0.003 0.000 0.217 32 A C 2.211 179.850 177.584 0.092 0.000 1.175 32 A CA 1.191 53.254 52.037 0.043 0.000 0.627 32 A CB -0.445 18.561 19.000 0.010 0.000 0.815 32 A HN 0.160 nan 8.150 nan 0.000 0.443 33 M N -0.852 118.802 119.600 0.090 0.000 2.254 33 M HA -0.023 4.455 4.480 -0.003 0.000 0.265 33 M C 2.044 178.452 176.300 0.181 0.000 1.066 33 M CA 1.185 56.562 55.300 0.129 0.000 1.123 33 M CB -0.501 32.147 32.600 0.080 0.000 1.388 33 M HN 0.374 nan 8.290 nan 0.000 0.425 34 I N -0.001 120.655 120.570 0.143 0.000 2.163 34 I HA -0.312 3.857 4.170 -0.003 0.000 0.243 34 I C 2.655 178.835 176.117 0.104 0.000 1.085 34 I CA 1.332 62.708 61.300 0.126 0.000 1.347 34 I CB -0.431 37.665 38.000 0.160 0.000 1.044 34 I HN 0.268 nan 8.210 nan 0.000 0.408 35 R N 0.030 120.591 120.500 0.102 0.000 2.117 35 R HA -0.229 4.109 4.340 -0.003 0.000 0.243 35 R C 2.333 178.684 176.300 0.084 0.000 1.143 35 R CA 1.787 57.932 56.100 0.075 0.000 0.968 35 R CB -0.816 29.526 30.300 0.068 0.000 0.863 35 R HN 0.331 nan 8.270 nan 0.000 0.444 36 F N 2.466 122.421 119.950 0.009 0.000 2.102 36 F HA -0.168 4.357 4.527 -0.004 0.000 0.298 36 F C 2.232 178.030 175.800 -0.003 0.000 1.105 36 F CA 1.531 59.530 58.000 -0.001 0.000 1.239 36 F CB 0.006 39.021 39.000 0.025 0.000 0.991 36 F HN -0.108 nan 8.300 nan 0.000 0.474 37 E N -0.244 119.991 120.200 0.057 0.000 2.150 37 E HA -0.126 4.223 4.350 -0.003 0.000 0.193 37 E C 2.253 178.798 176.600 -0.092 0.000 0.985 37 E CA 1.558 57.938 56.400 -0.033 0.000 0.814 37 E CB -0.913 28.839 29.700 0.086 0.000 0.752 37 E HN 0.401 nan 8.360 nan 0.000 0.466 38 T N 1.465 115.985 114.554 -0.057 0.000 2.674 38 T HA -0.131 4.217 4.350 -0.003 0.000 0.265 38 T C 1.970 176.613 174.700 -0.096 0.000 1.039 38 T CA 1.783 63.853 62.100 -0.049 0.000 1.150 38 T CB -0.221 68.637 68.868 -0.017 0.000 0.864 38 T HN 0.293 nan 8.240 nan 0.000 0.427 39 A N 0.841 123.573 122.820 -0.148 0.000 1.969 39 A HA 0.064 4.382 4.320 -0.003 0.000 0.218 39 A C 2.217 179.636 177.584 -0.275 0.000 1.169 39 A CA 1.002 52.930 52.037 -0.182 0.000 0.635 39 A CB -0.693 18.206 19.000 -0.170 0.000 0.810 39 A HN 0.405 nan 8.150 nan 0.000 0.445 40 L N -0.151 120.818 121.223 -0.423 0.000 2.017 40 L HA -0.085 4.253 4.340 -0.003 0.000 0.208 40 L C 2.644 179.400 176.870 -0.191 0.000 1.073 40 L CA 2.293 56.860 54.840 -0.455 0.000 0.745 40 L CB -0.695 41.008 42.059 -0.593 0.000 0.894 40 L HN 0.319 nan 8.230 nan 0.000 0.432 41 A N -1.281 121.495 122.820 -0.073 0.000 1.898 41 A HA -0.222 4.096 4.320 -0.003 0.000 0.216 41 A C 2.177 179.757 177.584 -0.008 0.000 1.181 41 A CA 1.638 53.732 52.037 0.096 0.000 0.620 41 A CB -0.558 18.534 19.000 0.152 0.000 0.819 41 A HN 0.654 nan 8.150 nan 0.000 0.442 42 Q N -0.581 119.186 119.800 -0.055 0.000 2.084 42 Q HA -0.125 4.213 4.340 -0.003 0.000 0.202 42 Q C 2.397 178.322 176.000 -0.125 0.000 0.978 42 Q CA 1.490 57.248 55.803 -0.076 0.000 0.844 42 Q CB -0.388 28.311 28.738 -0.066 0.000 0.898 42 Q HN 0.680 nan 8.270 nan 0.000 0.426 43 A N 1.038 123.769 122.820 -0.148 0.000 1.969 43 A HA -0.202 4.116 4.320 -0.003 0.000 0.218 43 A C 1.759 179.242 177.584 -0.168 0.000 1.169 43 A CA 1.339 53.288 52.037 -0.148 0.000 0.635 43 A CB -0.275 18.623 19.000 -0.171 0.000 0.810 43 A HN 0.316 nan 8.150 nan 0.000 0.445 44 E N -0.355 119.707 120.200 -0.229 0.000 2.152 44 E HA -0.008 4.340 4.350 -0.003 0.000 0.192 44 E C 2.225 178.485 176.600 -0.566 0.000 0.983 44 E CA 0.740 56.925 56.400 -0.359 0.000 0.818 44 E CB -0.196 29.275 29.700 -0.382 0.000 0.758 44 E HN 0.622 nan 8.360 nan 0.000 0.467 45 A N 1.173 123.678 122.820 -0.525 0.000 1.929 45 A HA -0.191 4.127 4.320 -0.003 0.000 0.216 45 A C 2.043 179.499 177.584 -0.214 0.000 1.176 45 A CA 1.465 53.266 52.037 -0.394 0.000 0.628 45 A CB -0.241 18.642 19.000 -0.194 0.000 0.816 45 A HN 0.106 nan 8.150 nan 0.000 0.444 46 E N 0.335 120.436 120.200 -0.165 0.000 2.208 46 E HA 0.054 4.403 4.350 -0.003 0.000 0.193 46 E C 1.526 178.069 176.600 -0.094 0.000 0.988 46 E CA 1.186 57.524 56.400 -0.104 0.000 0.828 46 E CB -0.314 29.335 29.700 -0.085 0.000 0.763 46 E HN 0.442 nan 8.360 nan 0.000 0.478 47 A N -0.454 122.298 122.820 -0.114 0.000 2.337 47 A HA 0.258 4.576 4.320 -0.003 0.000 0.227 47 A C 0.632 178.166 177.584 -0.083 0.000 1.259 47 A CA 0.587 52.576 52.037 -0.079 0.000 0.870 47 A CB -0.270 18.694 19.000 -0.059 0.000 0.927 47 A HN 0.111 nan 8.150 nan 0.000 0.497 48 S N -0.729 114.902 115.700 -0.115 0.000 3.635 48 S HA -0.169 4.300 4.470 -0.003 0.000 0.328 48 S C 0.935 175.476 174.600 -0.098 0.000 1.135 48 S CA 0.815 58.958 58.200 -0.096 0.000 0.942 48 S CB -2.055 61.116 63.200 -0.048 0.000 0.930 48 S HN 0.606 nan 8.310 nan 0.000 0.512 49 I N -0.437 120.024 120.570 -0.181 0.000 2.333 49 I HA 0.117 4.285 4.170 -0.003 0.000 0.246 49 I C 1.188 177.267 176.117 -0.063 0.000 1.106 49 I CA 1.622 62.850 61.300 -0.120 0.000 1.411 49 I CB -0.967 36.971 38.000 -0.103 0.000 1.082 49 I HN 0.616 nan 8.210 nan 0.000 0.420 50 F N -0.409 119.514 119.950 -0.045 0.000 2.824 50 F HA 0.835 5.361 4.527 -0.001 0.000 0.330 50 F C -0.065 175.708 175.800 -0.044 0.000 1.175 50 F CA -1.733 56.227 58.000 -0.066 0.000 0.974 50 F CB 0.494 39.430 39.000 -0.108 0.000 1.430 50 F HN -0.198 nan 8.300 nan 0.000 0.507 51 A N 0.525 123.513 122.820 0.279 0.000 2.304 51 A HA 0.371 4.689 4.320 -0.003 0.000 0.271 51 A C 0.542 178.227 177.584 0.168 0.000 1.091 51 A CA -0.173 51.949 52.037 0.140 0.000 0.812 51 A CB -0.068 18.984 19.000 0.087 0.000 1.056 51 A HN 0.819 nan 8.150 nan 0.000 0.489 52 D N 0.741 121.185 120.400 0.074 0.000 2.116 52 D HA -0.202 4.437 4.640 -0.003 0.000 0.193 52 D C 1.500 177.842 176.300 0.071 0.000 0.998 52 D CA 2.101 56.135 54.000 0.057 0.000 0.836 52 D CB -0.224 40.590 40.800 0.023 0.000 0.951 52 D HN 0.768 nan 8.370 nan 0.000 0.449 53 D N 0.921 121.353 120.400 0.054 0.000 2.182 53 D HA -0.191 4.447 4.640 -0.003 0.000 0.201 53 D C 1.513 177.830 176.300 0.030 0.000 0.986 53 D CA 1.066 55.085 54.000 0.032 0.000 0.847 53 D CB -0.566 40.243 40.800 0.016 0.000 0.942 53 D HN 0.376 nan 8.370 nan 0.000 0.467 54 E N 0.751 120.981 120.200 0.050 0.000 2.046 54 E HA -0.006 4.342 4.350 -0.003 0.000 0.190 54 E C 2.361 178.984 176.600 0.039 0.000 0.982 54 E CA 0.958 57.350 56.400 -0.014 0.000 0.800 54 E CB -0.207 29.423 29.700 -0.115 0.000 0.756 54 E HN 0.375 nan 8.360 nan 0.000 0.449 55 A N 2.024 124.980 122.820 0.228 0.000 1.908 55 A HA -0.284 4.034 4.320 -0.003 0.000 0.218 55 A C 2.148 179.789 177.584 0.094 0.000 1.181 55 A CA 2.057 54.242 52.037 0.247 0.000 0.627 55 A CB -0.588 18.551 19.000 0.232 0.000 0.818 55 A HN 0.298 nan 8.150 nan 0.000 0.445 56 E N 0.489 120.725 120.200 0.061 0.000 2.110 56 E HA -0.037 4.311 4.350 -0.003 0.000 0.193 56 E C 1.811 178.420 176.600 0.015 0.000 0.988 56 E CA 1.716 58.133 56.400 0.029 0.000 0.804 56 E CB -0.507 29.206 29.700 0.021 0.000 0.745 56 E HN 0.449 nan 8.360 nan 0.000 0.458 57 A N 0.875 123.698 122.820 0.005 0.000 1.933 57 A HA -0.094 4.224 4.320 -0.003 0.000 0.218 57 A C 2.321 179.895 177.584 -0.016 0.000 1.175 57 A CA 1.549 53.580 52.037 -0.011 0.000 0.628 57 A CB -0.668 18.314 19.000 -0.029 0.000 0.814 57 A HN 0.397 nan 8.150 nan 0.000 0.444 58 I N -0.767 119.794 120.570 -0.015 0.000 2.315 58 I HA -0.168 4.000 4.170 -0.003 0.000 0.248 58 I C 2.284 178.396 176.117 -0.009 0.000 1.117 58 I CA 0.829 62.116 61.300 -0.020 0.000 1.404 58 I CB -0.381 37.614 38.000 -0.008 0.000 1.071 58 I HN 0.129 nan 8.210 nan 0.000 0.419 59 V N 0.973 120.891 119.914 0.007 0.000 2.295 59 V HA -0.258 3.860 4.120 -0.003 0.000 0.246 59 V C 2.670 178.772 176.094 0.012 0.000 1.049 59 V CA 2.367 64.671 62.300 0.008 0.000 1.024 59 V CB -0.566 31.263 31.823 0.010 0.000 0.648 59 V HN 0.613 nan 8.190 nan 0.000 0.447 60 S N 0.210 115.917 115.700 0.011 0.000 2.461 60 S HA 0.003 4.471 4.470 -0.003 0.000 0.228 60 S C 1.993 176.607 174.600 0.023 0.000 1.005 60 S CA 1.059 59.269 58.200 0.017 0.000 0.942 60 S CB -0.205 63.002 63.200 0.012 0.000 0.776 60 S HN 0.515 nan 8.310 nan 0.000 0.514 61 G N 1.991 110.799 108.800 0.013 0.000 2.394 61 G HA2 0.046 4.005 3.960 -0.003 0.000 0.215 61 G HA3 0.046 4.005 3.960 -0.003 0.000 0.215 61 G C 1.393 176.322 174.900 0.048 0.000 1.165 61 G CA 0.724 45.835 45.100 0.019 0.000 0.784 61 G HN 0.527 nan 8.290 nan 0.000 0.535 62 L N 1.719 122.955 121.223 0.022 0.000 2.418 62 L HA 0.028 4.366 4.340 -0.003 0.000 0.218 62 L C 3.097 180.041 176.870 0.124 0.000 1.125 62 L CA 0.921 55.794 54.840 0.054 0.000 0.835 62 L CB -0.146 41.902 42.059 -0.019 0.000 0.953 62 L HN 0.378 nan 8.230 nan 0.000 0.454 63 S N 0.360 116.107 115.700 0.079 0.000 2.419 63 S HA -0.178 4.290 4.470 -0.003 0.000 0.233 63 S C 1.101 175.748 174.600 0.079 0.000 1.016 63 S CA 0.900 59.141 58.200 0.069 0.000 0.974 63 S CB -0.299 62.926 63.200 0.041 0.000 0.786 63 S HN 0.652 nan 8.310 nan 0.000 0.492 64 E N 0.167 120.425 120.200 0.096 0.000 3.167 64 E HA 0.331 4.679 4.350 -0.003 0.000 0.210 64 E C -0.872 175.803 176.600 0.125 0.000 1.004 64 E CA -0.689 55.759 56.400 0.080 0.000 1.256 64 E CB -0.057 29.673 29.700 0.049 0.000 1.193 64 E HN 0.518 nan 8.360 nan 0.000 0.448 65 F N 2.353 122.304 119.950 0.002 0.000 2.410 65 F HA 0.587 5.112 4.527 -0.002 0.000 0.349 65 F C -0.572 175.228 175.800 0.001 0.000 1.117 65 F CA -0.928 57.073 58.000 0.002 0.000 1.104 65 F CB 0.916 39.919 39.000 0.005 0.000 1.122 65 F HN 0.051 nan 8.300 nan 0.000 0.483 66 A N 4.874 127.250 122.820 -0.740 0.000 2.350 66 A HA 0.875 5.194 4.320 -0.003 0.000 0.324 66 A C -1.030 175.937 177.584 -1.029 0.000 1.118 66 A CA -0.407 51.188 52.037 -0.738 0.000 0.783 66 A CB 0.866 19.671 19.000 -0.325 0.000 1.236 66 A HN 1.189 nan 8.150 nan 0.000 0.457 67 A N 1.061 123.445 122.820 -0.726 0.000 2.304 67 A HA 0.576 4.895 4.320 -0.003 0.000 0.301 67 A C -0.348 177.123 177.584 -0.189 0.000 1.132 67 A CA -0.414 51.367 52.037 -0.428 0.000 0.819 67 A CB 0.443 19.338 19.000 -0.175 0.000 1.094 67 A HN 0.764 nan 8.150 nan 0.000 0.492 68 D N 2.458 122.808 120.400 -0.083 0.000 2.411 68 D HA 0.207 4.846 4.640 -0.003 0.000 0.225 68 D C 0.851 177.141 176.300 -0.018 0.000 1.156 68 D CA -0.303 53.672 54.000 -0.042 0.000 0.874 68 D CB 0.853 41.645 40.800 -0.013 0.000 1.034 68 D HN 0.442 nan 8.370 nan 0.000 0.502 69 M N 3.466 123.051 119.600 -0.026 0.000 2.132 69 M HA -0.175 4.304 4.480 -0.003 0.000 0.263 69 M C 2.097 178.402 176.300 0.008 0.000 1.065 69 M CA 1.537 56.830 55.300 -0.012 0.000 1.122 69 M CB -0.525 32.063 32.600 -0.020 0.000 1.365 69 M HN 0.384 nan 8.290 nan 0.000 0.411 70 S N -0.020 115.686 115.700 0.010 0.000 2.374 70 S HA -0.178 4.290 4.470 -0.003 0.000 0.227 70 S C 2.044 176.681 174.600 0.062 0.000 1.037 70 S CA 1.821 60.040 58.200 0.031 0.000 1.024 70 S CB -0.744 62.470 63.200 0.023 0.000 0.861 70 S HN 0.597 nan 8.310 nan 0.000 0.456 71 A N 1.072 123.917 122.820 0.042 0.000 2.016 71 A HA 0.290 4.608 4.320 -0.003 0.000 0.217 71 A C 2.318 179.944 177.584 0.070 0.000 1.162 71 A CA 0.949 53.012 52.037 0.043 0.000 0.662 71 A CB -0.582 18.419 19.000 0.002 0.000 0.812 71 A HN 0.583 nan 8.150 nan 0.000 0.450 72 L N -0.868 120.387 121.223 0.053 0.000 2.056 72 L HA -0.172 4.166 4.340 -0.003 0.000 0.207 72 L C 2.753 179.657 176.870 0.056 0.000 1.078 72 L CA 1.747 56.616 54.840 0.049 0.000 0.749 72 L CB -0.489 41.587 42.059 0.030 0.000 0.901 72 L HN 0.464 nan 8.230 nan 0.000 0.433 73 R N -0.385 120.147 120.500 0.053 0.000 2.083 73 R HA -0.254 4.084 4.340 -0.003 0.000 0.237 73 R C 2.515 178.854 176.300 0.066 0.000 1.137 73 R CA 1.776 57.900 56.100 0.041 0.000 0.951 73 R CB -0.811 29.506 30.300 0.029 0.000 0.851 73 R HN 0.328 nan 8.270 nan 0.000 0.434 74 H N -0.510 118.563 119.070 0.004 0.000 2.387 74 H HA 0.013 4.567 4.556 -0.003 0.000 0.299 74 H C 1.717 177.053 175.328 0.013 0.000 1.090 74 H CA 1.808 57.861 56.048 0.008 0.000 1.332 74 H CB -0.460 29.306 29.762 0.008 0.000 1.386 74 H HN 0.443 nan 8.280 nan 0.000 0.516 75 G N 0.310 109.231 108.800 0.203 0.000 2.422 75 G HA2 -0.205 3.754 3.960 -0.003 0.000 0.218 75 G HA3 -0.205 3.754 3.960 -0.003 0.000 0.218 75 G C 1.869 176.826 174.900 0.094 0.000 1.146 75 G CA 1.388 46.567 45.100 0.131 0.000 0.769 75 G HN 0.463 nan 8.290 nan 0.000 0.547 76 V N -0.490 119.465 119.914 0.069 0.000 2.788 76 V HA 0.343 4.461 4.120 -0.003 0.000 0.251 76 V C 2.785 178.906 176.094 0.045 0.000 1.068 76 V CA 1.647 63.981 62.300 0.056 0.000 1.090 76 V CB -0.315 31.531 31.823 0.039 0.000 0.710 76 V HN 0.374 nan 8.190 nan 0.000 0.467 77 A N 0.700 123.532 122.820 0.020 0.000 1.933 77 A HA -0.210 4.108 4.320 -0.003 0.000 0.218 77 A C 2.330 179.917 177.584 0.005 0.000 1.175 77 A CA 2.310 54.334 52.037 -0.021 0.000 0.628 77 A CB -0.560 18.367 19.000 -0.122 0.000 0.814 77 A HN 0.674 nan 8.150 nan 0.000 0.444 78 K N -1.000 119.434 120.400 0.056 0.000 2.044 78 K HA -0.085 4.233 4.320 -0.003 0.000 0.204 78 K C 0.961 177.600 176.600 0.065 0.000 1.049 78 K CA 1.580 57.915 56.287 0.079 0.000 0.945 78 K CB 0.049 32.635 32.500 0.145 0.000 0.724 78 K HN 0.361 nan 8.250 nan 0.000 0.440 79 D N -1.709 118.734 120.400 0.072 0.000 2.380 79 D HA 0.123 4.761 4.640 -0.003 0.000 0.212 79 D C 0.800 177.148 176.300 0.079 0.000 1.021 79 D CA 1.045 55.087 54.000 0.071 0.000 0.884 79 D CB 1.078 41.922 40.800 0.073 0.000 1.001 79 D HN 0.452 nan 8.370 nan 0.000 0.506 80 G N 0.798 109.648 108.800 0.083 0.000 2.144 80 G HA2 -0.138 3.820 3.960 -0.003 0.000 0.218 80 G HA3 -0.138 3.820 3.960 -0.003 0.000 0.218 80 G C -0.039 174.959 174.900 0.162 0.000 0.988 80 G CA 0.206 45.367 45.100 0.102 0.000 0.659 80 G HN 0.475 nan 8.290 nan 0.000 0.522 81 V N -0.779 119.219 119.914 0.139 0.000 3.088 81 V HA 0.439 4.557 4.120 -0.003 0.000 0.272 81 V C 1.044 177.185 176.094 0.078 0.000 1.611 81 V CA 0.193 62.585 62.300 0.154 0.000 0.990 81 V CB 1.610 33.562 31.823 0.214 0.000 1.234 81 V HN 0.682 nan 8.190 nan 0.000 0.453 82 V N 4.616 124.550 119.914 0.033 0.000 2.407 82 V HA -0.043 4.075 4.120 -0.003 0.000 0.245 82 V C 2.346 178.452 176.094 0.020 0.000 1.041 82 V CA 2.127 64.433 62.300 0.012 0.000 1.040 82 V CB -0.521 31.288 31.823 -0.023 0.000 0.671 82 V HN 1.253 nan 8.190 nan 0.000 0.455 83 V N 1.531 121.457 119.914 0.021 0.000 2.282 83 V HA -0.155 3.964 4.120 -0.003 0.000 0.249 83 V C 0.366 176.422 176.094 -0.064 0.000 1.057 83 V CA 2.806 65.088 62.300 -0.029 0.000 1.032 83 V CB -1.736 30.062 31.823 -0.041 0.000 0.645 83 V HN 0.472 nan 8.190 nan 0.000 0.447 84 P HA -0.196 nan 4.420 nan 0.000 0.215 84 P C 1.715 179.007 177.300 -0.013 0.000 1.157 84 P CA 2.260 65.349 63.100 -0.018 0.000 0.874 84 P CB -0.100 31.616 31.700 0.025 0.000 0.790 85 E N -0.534 119.673 120.200 0.011 0.000 2.077 85 E HA -0.174 4.175 4.350 -0.003 0.000 0.193 85 E C 1.818 178.432 176.600 0.024 0.000 0.989 85 E CA 0.905 57.317 56.400 0.020 0.000 0.800 85 E CB -1.272 28.450 29.700 0.037 0.000 0.746 85 E HN -0.006 nan 8.360 nan 0.000 0.452 86 L N 0.182 121.417 121.223 0.020 0.000 2.012 86 L HA -0.149 4.190 4.340 -0.003 0.000 0.210 86 L C 2.079 178.931 176.870 -0.030 0.000 1.073 86 L CA 1.591 56.455 54.840 0.041 0.000 0.748 86 L CB -0.560 41.518 42.059 0.032 0.000 0.891 86 L HN 0.225 nan 8.230 nan 0.000 0.431 87 I N -0.399 120.112 120.570 -0.097 0.000 2.226 87 I HA -0.250 3.918 4.170 -0.003 0.000 0.245 87 I C 2.692 178.759 176.117 -0.082 0.000 1.100 87 I CA 1.258 62.474 61.300 -0.140 0.000 1.374 87 I CB -1.282 36.578 38.000 -0.234 0.000 1.057 87 I HN 0.423 nan 8.210 nan 0.000 0.413 88 R N 0.723 121.198 120.500 -0.042 0.000 2.091 88 R HA -0.208 4.131 4.340 -0.003 0.000 0.238 88 R C 2.223 178.521 176.300 -0.003 0.000 1.136 88 R CA 1.583 57.674 56.100 -0.015 0.000 0.959 88 R CB -0.032 30.267 30.300 -0.001 0.000 0.856 88 R HN 0.474 nan 8.270 nan 0.000 0.437 89 Q N -0.466 119.349 119.800 0.026 0.000 2.119 89 Q HA -0.115 4.223 4.340 -0.003 0.000 0.201 89 Q C 2.171 178.182 176.000 0.018 0.000 0.972 89 Q CA 1.584 57.450 55.803 0.104 0.000 0.847 89 Q CB 0.019 28.906 28.738 0.247 0.000 0.903 89 Q HN 0.407 nan 8.270 nan 0.000 0.433 90 M N -0.132 119.338 119.600 -0.216 0.000 2.229 90 M HA -0.134 4.344 4.480 -0.003 0.000 0.264 90 M C 1.970 178.130 176.300 -0.234 0.000 1.063 90 M CA 1.318 56.323 55.300 -0.492 0.000 1.114 90 M CB -0.087 32.205 32.600 -0.515 0.000 1.387 90 M HN 0.101 nan 8.290 nan 0.000 0.420 91 R N 0.125 120.553 120.500 -0.119 0.000 2.120 91 R HA -0.054 4.284 4.340 -0.003 0.000 0.234 91 R C 2.277 178.551 176.300 -0.043 0.000 1.123 91 R CA 1.371 57.429 56.100 -0.070 0.000 0.975 91 R CB -0.490 29.786 30.300 -0.041 0.000 0.866 91 R HN 0.350 nan 8.270 nan 0.000 0.446 92 A N 1.236 124.045 122.820 -0.018 0.000 2.015 92 A HA -0.045 4.274 4.320 -0.003 0.000 0.219 92 A C 2.306 179.907 177.584 0.029 0.000 1.163 92 A CA 1.465 53.510 52.037 0.014 0.000 0.646 92 A CB -0.368 18.657 19.000 0.041 0.000 0.806 92 A HN 0.375 nan 8.150 nan 0.000 0.448 93 A N -0.538 122.300 122.820 0.029 0.000 1.969 93 A HA 0.256 4.575 4.320 -0.003 0.000 0.218 93 A C 0.998 178.588 177.584 0.010 0.000 1.169 93 A CA 0.992 53.062 52.037 0.055 0.000 0.635 93 A CB -0.487 18.561 19.000 0.079 0.000 0.810 93 A HN 0.322 nan 8.150 nan 0.000 0.445 94 V N 0.381 120.279 119.914 -0.027 0.000 2.465 94 V HA 0.549 4.667 4.120 -0.003 0.000 0.279 94 V C 0.589 176.665 176.094 -0.029 0.000 1.045 94 V CA -0.477 61.803 62.300 -0.034 0.000 0.938 94 V CB 0.789 32.576 31.823 -0.059 0.000 0.986 94 V HN 0.479 nan 8.190 nan 0.000 0.467 95 A N 3.835 126.640 122.820 -0.025 0.000 2.293 95 A HA 0.874 5.193 4.320 -0.003 0.000 0.302 95 A C 0.769 178.331 177.584 -0.036 0.000 1.119 95 A CA 0.356 52.378 52.037 -0.024 0.000 0.823 95 A CB 0.434 19.425 19.000 -0.015 0.000 1.097 95 A HN 2.110 nan 8.150 nan 0.000 0.491 96 G N 0.731 109.510 108.800 -0.035 0.000 2.750 96 G HA2 -0.090 3.868 3.960 -0.003 0.000 0.228 96 G HA3 -0.090 3.868 3.960 -0.003 0.000 0.228 96 G C 0.157 175.022 174.900 -0.059 0.000 1.367 96 G CA 0.490 45.564 45.100 -0.043 0.000 0.871 96 G HN 1.746 nan 8.290 nan 0.000 0.560 97 Q N -0.626 119.132 119.800 -0.070 0.000 2.466 97 Q HA 0.593 4.932 4.340 -0.003 0.000 0.210 97 Q C 2.212 178.130 176.000 -0.137 0.000 0.961 97 Q CA 1.811 57.560 55.803 -0.089 0.000 0.953 97 Q CB -0.078 28.611 28.738 -0.081 0.000 1.011 97 Q HN 1.594 nan 8.270 nan 0.000 0.516 98 A N 0.759 123.493 122.820 -0.143 0.000 2.168 98 A HA 0.265 4.583 4.320 -0.003 0.000 0.215 98 A C 2.194 179.664 177.584 -0.189 0.000 1.152 98 A CA 0.899 52.812 52.037 -0.208 0.000 0.716 98 A CB -0.485 18.420 19.000 -0.159 0.000 0.794 98 A HN 0.507 nan 8.150 nan 0.000 0.465 99 A N 0.032 122.777 122.820 -0.125 0.000 2.014 99 A HA -0.074 4.244 4.320 -0.003 0.000 0.218 99 A C 1.547 179.080 177.584 -0.085 0.000 1.163 99 A CA 1.411 53.393 52.037 -0.092 0.000 0.652 99 A CB -0.274 18.689 19.000 -0.063 0.000 0.808 99 A HN 0.422 nan 8.150 nan 0.000 0.449 100 D N 0.075 120.411 120.400 -0.106 0.000 2.269 100 D HA -0.073 4.565 4.640 -0.003 0.000 0.208 100 D C 1.534 177.778 176.300 -0.093 0.000 0.963 100 D CA 0.783 54.734 54.000 -0.081 0.000 0.864 100 D CB -0.033 40.711 40.800 -0.094 0.000 0.936 100 D HN 0.310 nan 8.370 nan 0.000 0.505 101 K N 0.876 121.151 120.400 -0.209 0.000 2.243 101 K HA 0.029 4.347 4.320 -0.003 0.000 0.201 101 K C 1.175 177.762 176.600 -0.021 0.000 1.051 101 K CA -0.036 56.081 56.287 -0.284 0.000 0.970 101 K CB -0.220 31.765 32.500 -0.858 0.000 0.755 101 K HN 0.156 nan 8.250 nan 0.000 0.465 102 V N 1.525 121.435 119.914 -0.005 0.000 2.720 102 V HA -0.106 4.012 4.120 -0.003 0.000 0.307 102 V C 0.629 176.868 176.094 0.242 0.000 1.071 102 V CA 0.676 63.032 62.300 0.093 0.000 1.199 102 V CB -0.115 31.721 31.823 0.021 0.000 0.900 102 V HN 0.774 nan 8.190 nan 0.000 0.494 103 H N 2.295 121.450 119.070 0.142 0.000 3.642 103 H HA -0.232 4.323 4.556 -0.002 0.000 0.185 103 H C -0.113 175.364 175.328 0.249 0.000 0.992 103 H CA 0.956 57.119 56.048 0.191 0.000 1.216 103 H CB -2.011 27.840 29.762 0.149 0.000 1.055 103 H HN 0.906 nan 8.280 nan 0.000 0.351 104 F N 0.939 120.950 119.950 0.101 0.000 2.623 104 F HA 0.241 4.766 4.527 -0.003 0.000 0.383 104 F C 1.805 177.655 175.800 0.083 0.000 1.077 104 F CA 2.219 60.274 58.000 0.092 0.000 1.268 104 F CB 0.140 39.240 39.000 0.167 0.000 1.053 104 F HN 0.466 nan 8.300 nan 0.000 0.571 105 G N 3.331 111.763 108.800 -0.615 0.000 2.267 105 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.257 105 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.257 105 G C 0.016 174.803 174.900 -0.189 0.000 0.998 105 G CA 0.069 44.894 45.100 -0.460 0.000 0.620 105 G HN 1.299 nan 8.290 nan 0.000 0.529 106 A N -0.673 122.075 122.820 -0.121 0.000 2.306 106 A HA 0.895 5.213 4.320 -0.003 0.000 0.330 106 A C 0.230 177.667 177.584 -0.246 0.000 1.146 106 A CA 0.894 52.915 52.037 -0.027 0.000 0.827 106 A CB 1.589 20.654 19.000 0.108 0.000 1.178 106 A HN 1.072 nan 8.150 nan 0.000 0.490 107 T N -0.731 113.798 114.554 -0.041 0.000 2.927 107 T HA 0.412 4.760 4.350 -0.003 0.000 0.286 107 T C 1.431 176.219 174.700 0.146 0.000 1.040 107 T CA 0.242 62.358 62.100 0.026 0.000 1.010 107 T CB 1.295 70.114 68.868 -0.081 0.000 1.177 107 T HN 0.540 nan 8.240 nan 0.000 0.546 108 S N 0.610 116.405 115.700 0.158 0.000 2.370 108 S HA -0.158 4.311 4.470 -0.003 0.000 0.226 108 S C 1.905 176.588 174.600 0.138 0.000 1.033 108 S CA 1.704 60.008 58.200 0.174 0.000 1.011 108 S CB -0.353 62.957 63.200 0.184 0.000 0.852 108 S HN 0.748 nan 8.310 nan 0.000 0.457 109 Q N 0.666 120.446 119.800 -0.033 0.000 2.167 109 Q HA -0.166 4.173 4.340 -0.003 0.000 0.202 109 Q C 1.203 177.127 176.000 -0.126 0.000 0.970 109 Q CA 1.287 56.990 55.803 -0.168 0.000 0.855 109 Q CB -0.079 28.166 28.738 -0.821 0.000 0.911 109 Q HN 0.383 nan 8.270 nan 0.000 0.438 110 D N -0.072 120.263 120.400 -0.108 0.000 2.104 110 D HA -0.179 4.459 4.640 -0.003 0.000 0.194 110 D C 1.833 177.846 176.300 -0.479 0.000 0.994 110 D CA 1.547 55.474 54.000 -0.121 0.000 0.830 110 D CB -0.249 40.616 40.800 0.107 0.000 0.959 110 D HN 0.268 nan 8.370 nan 0.000 0.452 111 V N 0.303 119.919 119.914 -0.497 0.000 2.591 111 V HA -0.084 4.035 4.120 -0.003 0.000 0.249 111 V C 2.109 178.036 176.094 -0.278 0.000 1.053 111 V CA 0.729 62.582 62.300 -0.745 0.000 1.068 111 V CB -0.169 31.456 31.823 -0.330 0.000 0.689 111 V HN 0.099 nan 8.190 nan 0.000 0.462 112 I N 0.366 120.912 120.570 -0.039 0.000 2.133 112 I HA -0.131 4.037 4.170 -0.003 0.000 0.238 112 I C 2.376 178.584 176.117 0.151 0.000 1.074 112 I CA 2.047 63.412 61.300 0.109 0.000 1.342 112 I CB -0.639 37.556 38.000 0.325 0.000 1.053 112 I HN 0.297 nan 8.210 nan 0.000 0.404 113 D N 0.564 121.083 120.400 0.199 0.000 2.144 113 D HA -0.142 4.497 4.640 -0.003 0.000 0.199 113 D C 2.149 178.544 176.300 0.158 0.000 0.984 113 D CA 1.406 55.523 54.000 0.195 0.000 0.834 113 D CB -0.350 40.409 40.800 -0.069 0.000 0.955 113 D HN 0.247 nan 8.370 nan 0.000 0.465 114 T N -0.228 114.340 114.554 0.023 0.000 2.720 114 T HA -0.175 4.173 4.350 -0.003 0.000 0.268 114 T C 2.012 176.770 174.700 0.095 0.000 1.037 114 T CA 1.648 63.794 62.100 0.078 0.000 1.144 114 T CB -0.332 68.523 68.868 -0.023 0.000 0.864 114 T HN 0.108 nan 8.240 nan 0.000 0.444 115 S N 0.796 116.516 115.700 0.034 0.000 2.368 115 S HA -0.103 4.366 4.470 -0.003 0.000 0.225 115 S C 2.040 176.664 174.600 0.041 0.000 1.030 115 S CA 1.038 59.258 58.200 0.033 0.000 0.999 115 S CB -0.506 62.694 63.200 0.001 0.000 0.844 115 S HN 0.307 nan 8.310 nan 0.000 0.459 116 L N 1.628 122.910 121.223 0.098 0.000 1.989 116 L HA -0.032 4.307 4.340 -0.003 0.000 0.211 116 L C 2.433 179.390 176.870 0.145 0.000 1.071 116 L CA 2.101 57.020 54.840 0.133 0.000 0.749 116 L CB -0.737 41.475 42.059 0.255 0.000 0.890 116 L HN 0.293 nan 8.230 nan 0.000 0.431 117 M N -1.016 118.724 119.600 0.234 0.000 2.144 117 M HA -0.243 4.235 4.480 -0.003 0.000 0.260 117 M C 2.388 178.758 176.300 0.116 0.000 1.067 117 M CA 1.694 57.154 55.300 0.268 0.000 1.095 117 M CB -1.296 31.519 32.600 0.357 0.000 1.365 117 M HN 0.332 nan 8.290 nan 0.000 0.406 118 L N -0.880 120.380 121.223 0.061 0.000 2.012 118 L HA -0.251 4.088 4.340 -0.003 0.000 0.210 118 L C 2.574 179.376 176.870 -0.113 0.000 1.073 118 L CA 1.479 56.306 54.840 -0.021 0.000 0.748 118 L CB -0.369 41.694 42.059 0.007 0.000 0.891 118 L HN 0.276 nan 8.230 nan 0.000 0.431 119 R N -0.829 119.594 120.500 -0.127 0.000 2.161 119 R HA 0.010 4.348 4.340 -0.003 0.000 0.213 119 R C 2.197 178.352 176.300 -0.241 0.000 1.055 119 R CA 0.572 56.537 56.100 -0.224 0.000 0.996 119 R CB -0.067 30.032 30.300 -0.335 0.000 0.901 119 R HN 0.268 nan 8.270 nan 0.000 0.456 120 L N 0.811 121.944 121.223 -0.150 0.000 2.093 120 L HA -0.143 4.195 4.340 -0.003 0.000 0.208 120 L C 2.517 179.166 176.870 -0.369 0.000 1.085 120 L CA 1.278 56.091 54.840 -0.046 0.000 0.755 120 L CB -0.374 41.789 42.059 0.173 0.000 0.904 120 L HN 0.175 nan 8.230 nan 0.000 0.435 121 K N 0.556 120.462 120.400 -0.824 0.000 2.063 121 K HA -0.217 4.101 4.320 -0.003 0.000 0.208 121 K C 2.075 178.364 176.600 -0.518 0.000 1.048 121 K CA 1.685 57.220 56.287 -1.253 0.000 0.928 121 K CB -0.041 31.893 32.500 -0.942 0.000 0.713 121 K HN 0.234 nan 8.250 nan 0.000 0.442 122 M N -0.177 119.241 119.600 -0.303 0.000 2.319 122 M HA -0.021 4.457 4.480 -0.003 0.000 0.265 122 M C 2.208 178.456 176.300 -0.087 0.000 1.068 122 M CA 1.175 56.378 55.300 -0.162 0.000 1.118 122 M CB -0.024 32.497 32.600 -0.131 0.000 1.395 122 M HN 0.207 nan 8.290 nan 0.000 0.435 123 A N 0.821 123.604 122.820 -0.061 0.000 1.855 123 A HA -0.002 4.316 4.320 -0.003 0.000 0.215 123 A C 2.390 180.046 177.584 0.120 0.000 1.191 123 A CA 1.852 53.929 52.037 0.068 0.000 0.613 123 A CB -1.008 18.103 19.000 0.186 0.000 0.829 123 A HN 0.466 nan 8.150 nan 0.000 0.442 124 A N -0.796 122.115 122.820 0.152 0.000 2.125 124 A HA -0.089 4.229 4.320 -0.003 0.000 0.219 124 A C 1.833 179.502 177.584 0.142 0.000 1.156 124 A CA 1.664 53.852 52.037 0.253 0.000 0.671 124 A CB -0.392 18.867 19.000 0.432 0.000 0.794 124 A HN 0.653 nan 8.150 nan 0.000 0.459 125 E N -0.556 119.669 120.200 0.043 0.000 2.122 125 E HA 0.029 4.377 4.350 -0.003 0.000 0.190 125 E C 1.704 178.331 176.600 0.045 0.000 0.977 125 E CA 0.615 57.036 56.400 0.035 0.000 0.820 125 E CB -0.090 29.603 29.700 -0.011 0.000 0.770 125 E HN 0.699 nan 8.360 nan 0.000 0.462 126 I N 0.647 121.240 120.570 0.039 0.000 2.252 126 I HA -0.237 3.931 4.170 -0.003 0.000 0.245 126 I C 2.118 178.267 176.117 0.054 0.000 1.102 126 I CA 0.924 62.246 61.300 0.037 0.000 1.385 126 I CB -0.117 37.901 38.000 0.030 0.000 1.064 126 I HN 0.118 nan 8.210 nan 0.000 0.414 127 I N 0.809 121.426 120.570 0.080 0.000 2.226 127 I HA -0.276 3.892 4.170 -0.003 0.000 0.245 127 I C 2.812 178.984 176.117 0.091 0.000 1.100 127 I CA 1.338 62.690 61.300 0.087 0.000 1.374 127 I CB -0.451 37.615 38.000 0.110 0.000 1.057 127 I HN 0.174 nan 8.210 nan 0.000 0.413 128 A N 0.293 123.178 122.820 0.109 0.000 1.908 128 A HA -0.218 4.101 4.320 -0.003 0.000 0.218 128 A C 2.386 180.021 177.584 0.085 0.000 1.181 128 A CA 2.525 54.625 52.037 0.106 0.000 0.627 128 A CB -1.123 17.949 19.000 0.121 0.000 0.818 128 A HN 0.382 nan 8.150 nan 0.000 0.445 129 T N -0.496 114.102 114.554 0.072 0.000 2.708 129 T HA -0.148 4.200 4.350 -0.003 0.000 0.266 129 T C 2.099 176.846 174.700 0.079 0.000 1.037 129 T CA 1.613 63.753 62.100 0.067 0.000 1.146 129 T CB -0.237 68.658 68.868 0.046 0.000 0.865 129 T HN 0.501 nan 8.240 nan 0.000 0.435 130 R N 0.159 120.695 120.500 0.060 0.000 2.091 130 R HA -0.031 4.308 4.340 -0.003 0.000 0.238 130 R C 2.399 178.753 176.300 0.090 0.000 1.136 130 R CA 1.071 57.204 56.100 0.056 0.000 0.959 130 R CB -0.595 29.722 30.300 0.029 0.000 0.856 130 R HN 0.213 nan 8.270 nan 0.000 0.437 131 L N 0.282 121.552 121.223 0.078 0.000 2.083 131 L HA -0.056 4.283 4.340 -0.003 0.000 0.209 131 L C 2.125 179.035 176.870 0.066 0.000 1.083 131 L CA 2.053 56.935 54.840 0.070 0.000 0.752 131 L CB -0.875 41.230 42.059 0.077 0.000 0.899 131 L HN 0.213 nan 8.230 nan 0.000 0.433 132 G N -1.993 106.853 108.800 0.077 0.000 2.422 132 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.218 132 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.218 132 G C 1.688 176.628 174.900 0.067 0.000 1.146 132 G CA 0.818 45.956 45.100 0.063 0.000 0.769 132 G HN 0.578 nan 8.290 nan 0.000 0.547 133 H N 0.117 119.193 119.070 0.009 0.000 2.363 133 H HA 0.033 4.588 4.556 -0.003 0.000 0.301 133 H C 2.457 177.781 175.328 -0.006 0.000 1.074 133 H CA 1.307 57.358 56.048 0.004 0.000 1.354 133 H CB -0.077 29.690 29.762 0.008 0.000 1.397 133 H HN 0.255 nan 8.280 nan 0.000 0.516 134 L N 1.000 122.314 121.223 0.152 0.000 2.056 134 L HA -0.084 4.255 4.340 -0.003 0.000 0.207 134 L C 2.511 179.360 176.870 -0.035 0.000 1.078 134 L CA 1.191 56.068 54.840 0.062 0.000 0.749 134 L CB -0.840 41.237 42.059 0.030 0.000 0.901 134 L HN 0.228 nan 8.230 nan 0.000 0.433 135 I N -0.096 120.457 120.570 -0.028 0.000 2.194 135 I HA -0.362 3.807 4.170 -0.003 0.000 0.246 135 I C 2.018 178.101 176.117 -0.057 0.000 1.093 135 I CA 1.585 62.859 61.300 -0.043 0.000 1.355 135 I CB -0.492 37.493 38.000 -0.024 0.000 1.046 135 I HN 0.336 nan 8.210 nan 0.000 0.413 136 D N 0.140 120.490 120.400 -0.084 0.000 2.117 136 D HA -0.144 4.495 4.640 -0.003 0.000 0.197 136 D C 2.234 178.465 176.300 -0.114 0.000 0.987 136 D CA 1.738 55.669 54.000 -0.114 0.000 0.829 136 D CB -0.413 40.273 40.800 -0.191 0.000 0.961 136 D HN 0.316 nan 8.370 nan 0.000 0.460 137 T N 0.990 115.463 114.554 -0.134 0.000 2.777 137 T HA -0.076 4.272 4.350 -0.003 0.000 0.266 137 T C 1.847 176.528 174.700 -0.031 0.000 1.040 137 T CA 0.333 62.384 62.100 -0.082 0.000 1.141 137 T CB -0.107 68.736 68.868 -0.042 0.000 0.868 137 T HN -0.000 nan 8.240 nan 0.000 0.444 138 L N 1.319 122.515 121.223 -0.045 0.000 2.201 138 L HA 0.159 4.498 4.340 -0.003 0.000 0.212 138 L C 2.671 179.557 176.870 0.028 0.000 1.105 138 L CA 1.252 56.084 54.840 -0.013 0.000 0.775 138 L CB -1.413 40.599 42.059 -0.079 0.000 0.913 138 L HN 0.368 nan 8.230 nan 0.000 0.440 139 G N -1.399 107.398 108.800 -0.005 0.000 2.408 139 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.215 139 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.215 139 G C 1.259 176.161 174.900 0.005 0.000 1.156 139 G CA 0.399 45.498 45.100 -0.002 0.000 0.793 139 G HN 0.302 nan 8.290 nan 0.000 0.535 140 D N 0.207 120.606 120.400 -0.001 0.000 2.178 140 D HA -0.018 4.620 4.640 -0.003 0.000 0.202 140 D C 2.422 178.742 176.300 0.032 0.000 0.974 140 D CA 0.159 54.164 54.000 0.008 0.000 0.841 140 D CB -0.023 40.773 40.800 -0.006 0.000 0.953 140 D HN 0.248 nan 8.370 nan 0.000 0.478 141 L N 0.439 121.690 121.223 0.047 0.000 2.027 141 L HA -0.144 4.195 4.340 -0.003 0.000 0.206 141 L C 2.279 179.198 176.870 0.082 0.000 1.074 141 L CA 1.204 56.093 54.840 0.082 0.000 0.745 141 L CB -0.159 41.974 42.059 0.122 0.000 0.898 141 L HN -0.028 nan 8.230 nan 0.000 0.433 142 A N -0.505 122.354 122.820 0.065 0.000 1.855 142 A HA -0.191 4.128 4.320 -0.003 0.000 0.215 142 A C 2.327 179.897 177.584 -0.024 0.000 1.191 142 A CA 1.930 53.979 52.037 0.020 0.000 0.613 142 A CB -0.728 18.273 19.000 0.001 0.000 0.829 142 A HN 0.549 nan 8.150 nan 0.000 0.442 143 S N -0.470 115.230 115.700 0.000 0.000 2.481 143 S HA -0.072 4.396 4.470 -0.003 0.000 0.231 143 S C 1.867 176.528 174.600 0.102 0.000 0.996 143 S CA 0.827 59.039 58.200 0.020 0.000 0.942 143 S CB -0.303 62.919 63.200 0.037 0.000 0.768 143 S HN 0.607 nan 8.310 nan 0.000 0.520 144 R N 1.408 121.958 120.500 0.084 0.000 2.075 144 R HA -0.063 4.276 4.340 -0.003 0.000 0.232 144 R C 0.577 176.965 176.300 0.147 0.000 1.126 144 R CA 1.663 57.828 56.100 0.109 0.000 0.963 144 R CB -0.052 30.294 30.300 0.076 0.000 0.858 144 R HN 0.288 nan 8.270 nan 0.000 0.435 145 D N -1.563 118.889 120.400 0.086 0.000 2.469 145 D HA 0.087 4.726 4.640 -0.003 0.000 0.213 145 D C 0.381 176.660 176.300 -0.035 0.000 1.135 145 D CA 0.193 54.241 54.000 0.080 0.000 0.834 145 D CB 1.028 41.871 40.800 0.072 0.000 1.009 145 D HN 0.312 nan 8.370 nan 0.000 0.507 146 G N 0.274 108.898 108.800 -0.293 0.000 3.471 146 G HA2 0.037 3.995 3.960 -0.003 0.000 0.254 146 G HA3 0.037 3.995 3.960 -0.003 0.000 0.254 146 G C 0.305 174.758 174.900 -0.746 0.000 1.199 146 G CA 0.088 44.918 45.100 -0.449 0.000 1.683 146 G HN 0.298 nan 8.290 nan 0.000 0.625 147 H N -1.357 117.711 119.070 -0.003 0.000 3.838 147 H HA 0.201 4.755 4.556 -0.003 0.000 0.255 147 H C 0.666 175.991 175.328 -0.004 0.000 1.074 147 H CA -0.524 55.520 56.048 -0.005 0.000 1.143 147 H CB 0.485 30.245 29.762 -0.002 0.000 1.479 147 H HN 0.170 nan 8.280 nan 0.000 0.644 148 K N 3.032 123.492 120.400 0.101 0.000 2.412 148 K HA 0.153 4.472 4.320 -0.003 0.000 0.281 148 K C -2.586 174.028 176.600 0.023 0.000 1.027 148 K CA -1.561 54.765 56.287 0.065 0.000 0.989 148 K CB 0.468 33.008 32.500 0.067 0.000 0.935 148 K HN 0.067 nan 8.250 nan 0.000 0.475 149 P HA 0.190 nan 4.420 nan 0.000 0.276 149 P C -0.711 176.590 177.300 0.003 0.000 1.244 149 P CA -0.311 62.790 63.100 0.002 0.000 0.801 149 P CB 0.740 32.441 31.700 0.001 0.000 1.006 150 L N 0.345 121.562 121.223 -0.009 0.000 2.354 150 L HA 0.411 4.749 4.340 -0.003 0.000 0.264 150 L C 0.062 176.918 176.870 -0.023 0.000 1.008 150 L CA -0.739 54.103 54.840 0.004 0.000 0.819 150 L CB 2.230 44.291 42.059 0.004 0.000 1.339 150 L HN 0.208 nan 8.230 nan 0.000 0.420 151 T N 1.352 115.895 114.554 -0.019 0.000 2.761 151 T HA 0.267 4.615 4.350 -0.003 0.000 0.296 151 T C 0.468 175.053 174.700 -0.192 0.000 0.934 151 T CA -0.327 61.688 62.100 -0.142 0.000 1.091 151 T CB 1.013 69.769 68.868 -0.185 0.000 0.896 151 T HN 0.706 nan 8.240 nan 0.000 0.515 152 G N 1.890 110.556 108.800 -0.223 0.000 2.569 152 G HA2 0.413 4.372 3.960 -0.003 0.000 0.249 152 G HA3 0.413 4.372 3.960 -0.003 0.000 0.249 152 G C -1.272 173.417 174.900 -0.351 0.000 1.216 152 G CA -0.252 44.751 45.100 -0.162 0.000 0.845 152 G HN 0.670 nan 8.290 nan 0.000 0.568 153 Y N -0.221 120.078 120.300 -0.001 0.000 2.322 153 Y HA 0.408 4.957 4.550 -0.003 0.000 0.324 153 Y C 0.306 176.210 175.900 0.006 0.000 1.027 153 Y CA -0.758 57.345 58.100 0.005 0.000 1.179 153 Y CB 2.264 40.732 38.460 0.013 0.000 1.136 153 Y HN 0.670 nan 8.280 nan 0.000 0.449 154 T N 0.653 115.281 114.554 0.123 0.000 2.791 154 T HA 0.503 4.852 4.350 -0.003 0.000 0.288 154 T C -0.101 174.649 174.700 0.083 0.000 0.999 154 T CA -1.068 61.081 62.100 0.082 0.000 0.952 154 T CB 0.981 69.870 68.868 0.034 0.000 0.938 154 T HN 0.715 nan 8.240 nan 0.000 0.444 155 R N 3.444 123.990 120.500 0.076 0.000 3.336 155 R HA -0.168 4.171 4.340 -0.003 0.000 0.260 155 R C 0.273 176.615 176.300 0.070 0.000 1.032 155 R CA 0.392 56.527 56.100 0.060 0.000 0.693 155 R CB -1.759 28.566 30.300 0.042 0.000 1.134 155 R HN 0.842 nan 8.270 nan 0.000 0.433 156 M N -2.995 116.661 119.600 0.093 0.000 2.872 156 M HA -0.216 4.263 4.480 -0.003 0.000 0.200 156 M C -0.492 175.894 176.300 0.143 0.000 0.582 156 M CA 1.564 56.914 55.300 0.084 0.000 0.706 156 M CB -1.556 31.063 32.600 0.032 0.000 2.560 156 M HN 0.417 nan 8.290 nan 0.000 0.476 157 Q N -0.385 119.539 119.800 0.207 0.000 2.394 157 Q HA 0.778 5.117 4.340 -0.003 0.000 0.273 157 Q C -0.056 176.071 176.000 0.211 0.000 1.089 157 Q CA -0.191 55.730 55.803 0.197 0.000 0.812 157 Q CB 2.163 30.954 28.738 0.088 0.000 1.353 157 Q HN 0.381 nan 8.270 nan 0.000 0.438 158 A N 1.123 123.996 122.820 0.088 0.000 2.548 158 A HA 0.481 4.799 4.320 -0.003 0.000 0.247 158 A C -0.012 177.430 177.584 -0.237 0.000 1.067 158 A CA 0.760 52.597 52.037 -0.334 0.000 0.757 158 A CB -0.101 18.775 19.000 -0.207 0.000 0.996 158 A HN 0.745 nan 8.150 nan 0.000 0.504 159 A N 2.787 125.414 122.820 -0.323 0.000 3.200 159 A HA 0.807 5.126 4.320 -0.003 0.000 0.208 159 A C 0.617 178.101 177.584 -0.166 0.000 1.360 159 A CA -0.254 51.680 52.037 -0.172 0.000 0.892 159 A CB -0.223 18.705 19.000 -0.119 0.000 1.600 159 A HN 1.367 nan 8.150 nan 0.000 0.501 160 I N -1.530 118.973 120.570 -0.111 0.000 3.378 160 I HA 0.538 4.707 4.170 -0.003 0.000 0.284 160 I C 0.728 176.787 176.117 -0.097 0.000 1.157 160 I CA -0.320 60.927 61.300 -0.089 0.000 1.193 160 I CB -0.059 37.905 38.000 -0.060 0.000 1.461 160 I HN 0.537 nan 8.210 nan 0.000 0.674 161 G N 2.433 111.190 108.800 -0.072 0.000 2.361 161 G HA2 0.488 4.446 3.960 -0.003 0.000 0.260 161 G HA3 0.488 4.446 3.960 -0.003 0.000 0.260 161 G C -0.350 174.517 174.900 -0.055 0.000 1.261 161 G CA -0.625 44.438 45.100 -0.062 0.000 0.897 161 G HN 0.779 nan 8.290 nan 0.000 0.499 162 I N -0.114 120.422 120.570 -0.057 0.000 3.133 162 I HA 0.865 5.034 4.170 -0.003 0.000 0.311 162 I C 0.357 176.443 176.117 -0.052 0.000 1.072 162 I CA -1.093 60.173 61.300 -0.056 0.000 1.015 162 I CB 2.377 40.339 38.000 -0.064 0.000 1.233 162 I HN 0.491 nan 8.210 nan 0.000 0.473 163 T N -0.270 114.246 114.554 -0.062 0.000 2.937 163 T HA 0.396 4.744 4.350 -0.003 0.000 0.283 163 T C 0.912 175.555 174.700 -0.095 0.000 1.012 163 T CA -0.577 61.484 62.100 -0.065 0.000 0.997 163 T CB 1.675 70.505 68.868 -0.065 0.000 1.136 163 T HN 0.438 nan 8.240 nan 0.000 0.551 164 V N 1.578 121.436 119.914 -0.094 0.000 2.407 164 V HA -0.075 4.044 4.120 -0.003 0.000 0.248 164 V C 3.093 179.085 176.094 -0.171 0.000 1.055 164 V CA 2.364 64.598 62.300 -0.109 0.000 1.049 164 V CB -1.522 30.266 31.823 -0.058 0.000 0.662 164 V HN 1.033 nan 8.190 nan 0.000 0.455 165 A N -0.486 122.229 122.820 -0.175 0.000 1.933 165 A HA -0.243 4.075 4.320 -0.003 0.000 0.218 165 A C 2.036 179.512 177.584 -0.181 0.000 1.175 165 A CA 1.826 53.758 52.037 -0.176 0.000 0.628 165 A CB -0.533 18.363 19.000 -0.173 0.000 0.814 165 A HN 0.571 nan 8.150 nan 0.000 0.444 166 D N -0.615 119.687 120.400 -0.164 0.000 2.106 166 D HA -0.204 4.435 4.640 -0.003 0.000 0.191 166 D C 2.136 178.298 176.300 -0.229 0.000 0.997 166 D CA 1.884 55.789 54.000 -0.157 0.000 0.834 166 D CB -0.177 40.552 40.800 -0.119 0.000 0.956 166 D HN 0.483 nan 8.370 nan 0.000 0.448 167 R N 1.060 121.376 120.500 -0.308 0.000 2.115 167 R HA -0.007 4.332 4.340 -0.003 0.000 0.226 167 R C 2.030 177.807 176.300 -0.871 0.000 1.100 167 R CA 1.430 57.239 56.100 -0.486 0.000 0.980 167 R CB -0.329 29.696 30.300 -0.458 0.000 0.875 167 R HN 0.057 nan 8.270 nan 0.000 0.445 168 A N 0.294 122.659 122.820 -0.758 0.000 2.067 168 A HA 0.049 4.368 4.320 -0.003 0.000 0.219 168 A C 2.279 179.683 177.584 -0.301 0.000 1.158 168 A CA 1.289 52.934 52.037 -0.654 0.000 0.661 168 A CB -0.709 18.140 19.000 -0.252 0.000 0.801 168 A HN 0.503 nan 8.150 nan 0.000 0.452 169 A N -0.303 122.369 122.820 -0.246 0.000 1.933 169 A HA 0.125 4.443 4.320 -0.003 0.000 0.218 169 A C 2.293 179.818 177.584 -0.099 0.000 1.175 169 A CA 1.666 53.624 52.037 -0.132 0.000 0.628 169 A CB -1.212 17.722 19.000 -0.110 0.000 0.814 169 A HN 0.743 nan 8.150 nan 0.000 0.444 170 G N -2.072 106.634 108.800 -0.155 0.000 2.559 170 G HA2 -0.099 3.860 3.960 -0.003 0.000 0.216 170 G HA3 -0.099 3.860 3.960 -0.003 0.000 0.216 170 G C 1.169 176.150 174.900 0.136 0.000 1.126 170 G CA 0.759 45.832 45.100 -0.045 0.000 0.778 170 G HN 0.587 nan 8.290 nan 0.000 0.543 171 W N 0.155 121.457 121.300 0.005 0.000 2.601 171 W HA 0.330 4.988 4.660 -0.003 0.000 0.292 171 W C 2.338 178.794 176.519 -0.105 0.000 1.153 171 W CA -0.210 57.112 57.345 -0.037 0.000 1.448 171 W CB -0.957 28.465 29.460 -0.063 0.000 1.113 171 W HN 0.127 nan 8.180 nan 0.000 0.548 172 I N 0.619 121.265 120.570 0.127 0.000 2.333 172 I HA -0.135 4.034 4.170 -0.003 0.000 0.246 172 I C 2.536 178.636 176.117 -0.030 0.000 1.106 172 I CA 1.386 62.698 61.300 0.020 0.000 1.411 172 I CB -0.954 37.052 38.000 0.010 0.000 1.082 172 I HN -0.175 nan 8.210 nan 0.000 0.420 173 A N 1.367 124.169 122.820 -0.030 0.000 1.969 173 A HA -0.055 4.264 4.320 -0.003 0.000 0.218 173 A C -0.105 177.419 177.584 -0.101 0.000 1.169 173 A CA 1.418 53.423 52.037 -0.053 0.000 0.635 173 A CB -1.682 17.294 19.000 -0.039 0.000 0.810 173 A HN 0.297 nan 8.150 nan 0.000 0.445 174 P HA -0.030 nan 4.420 nan 0.000 0.218 174 P C 1.382 178.286 177.300 -0.660 0.000 1.152 174 P CA 0.570 63.504 63.100 -0.276 0.000 0.826 174 P CB -0.141 31.487 31.700 -0.119 0.000 0.790 175 L N -0.264 120.724 121.223 -0.392 0.000 2.131 175 L HA -0.159 4.179 4.340 -0.003 0.000 0.210 175 L C 2.305 179.065 176.870 -0.184 0.000 1.092 175 L CA 1.519 56.183 54.840 -0.293 0.000 0.759 175 L CB -0.980 41.021 42.059 -0.097 0.000 0.903 175 L HN 0.015 nan 8.230 nan 0.000 0.435 176 E N -0.055 120.061 120.200 -0.140 0.000 2.150 176 E HA -0.176 4.172 4.350 -0.003 0.000 0.193 176 E C 2.329 178.893 176.600 -0.060 0.000 0.985 176 E CA 0.752 57.110 56.400 -0.070 0.000 0.814 176 E CB 0.051 29.722 29.700 -0.049 0.000 0.752 176 E HN 0.415 nan 8.360 nan 0.000 0.466 177 R N -0.268 120.156 120.500 -0.126 0.000 2.153 177 R HA -0.047 4.292 4.340 -0.003 0.000 0.218 177 R C 2.004 178.351 176.300 0.079 0.000 1.072 177 R CA 0.767 56.846 56.100 -0.035 0.000 0.990 177 R CB -0.038 30.245 30.300 -0.027 0.000 0.889 177 R HN 0.272 nan 8.270 nan 0.000 0.452 178 H N 0.662 119.750 119.070 0.030 0.000 2.395 178 H HA -0.044 4.510 4.556 -0.003 0.000 0.299 178 H C 2.112 177.467 175.328 0.046 0.000 1.070 178 H CA 0.616 56.682 56.048 0.030 0.000 1.356 178 H CB -0.329 29.444 29.762 0.018 0.000 1.401 178 H HN 0.119 nan 8.280 nan 0.000 0.524 179 L N 0.050 121.358 121.223 0.142 0.000 2.012 179 L HA -0.207 4.131 4.340 -0.003 0.000 0.210 179 L C 2.182 179.118 176.870 0.110 0.000 1.073 179 L CA 1.059 55.965 54.840 0.110 0.000 0.748 179 L CB -0.263 41.837 42.059 0.068 0.000 0.891 179 L HN 0.194 nan 8.230 nan 0.000 0.431 180 L N -0.292 120.987 121.223 0.092 0.000 2.079 180 L HA -0.219 4.119 4.340 -0.003 0.000 0.210 180 L C 2.692 179.630 176.870 0.113 0.000 1.081 180 L CA 1.717 56.610 54.840 0.089 0.000 0.752 180 L CB -0.560 41.539 42.059 0.066 0.000 0.896 180 L HN 0.147 nan 8.230 nan 0.000 0.433 181 R N -1.474 119.105 120.500 0.132 0.000 2.115 181 R HA -0.077 4.261 4.340 -0.003 0.000 0.226 181 R C 2.218 178.626 176.300 0.180 0.000 1.100 181 R CA 0.876 57.060 56.100 0.141 0.000 0.980 181 R CB -0.245 30.131 30.300 0.127 0.000 0.875 181 R HN 0.323 nan 8.270 nan 0.000 0.445 182 L N 0.449 121.784 121.223 0.186 0.000 2.068 182 L HA -0.127 4.211 4.340 -0.003 0.000 0.204 182 L C 2.002 179.037 176.870 0.274 0.000 1.076 182 L CA 1.355 56.346 54.840 0.251 0.000 0.753 182 L CB -0.188 42.003 42.059 0.219 0.000 0.910 182 L HN 0.156 nan 8.230 nan 0.000 0.439 183 E N -0.480 119.836 120.200 0.193 0.000 2.065 183 E HA -0.251 4.097 4.350 -0.003 0.000 0.201 183 E C 1.925 178.614 176.600 0.149 0.000 1.016 183 E CA 2.469 58.963 56.400 0.156 0.000 0.818 183 E CB -0.041 29.726 29.700 0.110 0.000 0.749 183 E HN 0.369 nan 8.360 nan 0.000 0.453 184 T N -0.154 114.486 114.554 0.144 0.000 2.746 184 T HA -0.151 4.198 4.350 -0.003 0.000 0.267 184 T C 1.480 176.248 174.700 0.113 0.000 1.039 184 T CA 1.142 63.309 62.100 0.111 0.000 1.142 184 T CB -0.407 68.525 68.868 0.105 0.000 0.866 184 T HN 0.182 nan 8.240 nan 0.000 0.444 185 F N 2.005 121.975 119.950 0.033 0.000 2.186 185 F HA 0.080 4.607 4.527 -0.000 0.000 0.299 185 F C 2.343 178.109 175.800 -0.057 0.000 1.090 185 F CA 0.830 58.809 58.000 -0.035 0.000 1.307 185 F CB -0.380 38.621 39.000 0.001 0.000 1.019 185 F HN 0.131 nan 8.300 nan 0.000 0.489 186 A N -0.509 122.436 122.820 0.209 0.000 2.216 186 A HA -0.121 4.198 4.320 -0.003 0.000 0.214 186 A C 2.010 179.661 177.584 0.111 0.000 1.160 186 A CA 1.107 53.319 52.037 0.292 0.000 0.725 186 A CB -0.617 18.603 19.000 0.368 0.000 0.784 186 A HN 0.580 nan 8.150 nan 0.000 0.472 187 Q N -0.428 119.369 119.800 -0.005 0.000 1.965 187 Q HA -0.113 4.226 4.340 -0.003 0.000 0.200 187 Q C 1.095 177.045 176.000 -0.084 0.000 0.981 187 Q CA 1.876 57.663 55.803 -0.028 0.000 0.834 187 Q CB -0.097 28.621 28.738 -0.033 0.000 0.900 187 Q HN 0.850 nan 8.270 nan 0.000 0.426 188 N N -1.518 117.061 118.700 -0.202 0.000 2.171 188 N HA 0.113 4.852 4.740 -0.003 0.000 0.212 188 N C 1.131 176.371 175.510 -0.450 0.000 1.184 188 N CA 0.240 53.146 53.050 -0.241 0.000 0.888 188 N CB 0.886 39.251 38.487 -0.203 0.000 1.038 188 N HN 0.147 nan 8.380 nan 0.000 0.517 189 G N 0.366 108.682 108.800 -0.807 0.000 2.484 189 G HA2 -0.057 3.901 3.960 -0.003 0.000 0.218 189 G HA3 -0.057 3.901 3.960 -0.003 0.000 0.218 189 G C -0.019 174.145 174.900 -1.228 0.000 1.130 189 G CA 0.221 44.384 45.100 -1.561 0.000 0.784 189 G HN 0.123 nan 8.290 nan 0.000 0.543 190 F N 1.525 121.226 119.950 -0.414 0.000 2.335 190 F HA 0.662 5.188 4.527 -0.003 0.000 0.365 190 F C 0.494 176.227 175.800 -0.111 0.000 1.122 190 F CA -1.311 56.566 58.000 -0.204 0.000 1.151 190 F CB 1.241 40.167 39.000 -0.124 0.000 1.282 190 F HN 0.072 nan 8.300 nan 0.000 0.513 191 A N 3.739 126.582 122.820 0.038 0.000 2.304 191 A HA 0.631 4.950 4.320 -0.003 0.000 0.323 191 A C -0.670 177.161 177.584 0.412 0.000 1.195 191 A CA -0.863 51.258 52.037 0.139 0.000 0.826 191 A CB 0.810 19.783 19.000 -0.046 0.000 1.184 191 A HN 0.717 nan 8.150 nan 0.000 0.496 192 L N 1.388 122.802 121.223 0.319 0.000 2.640 192 L HA 0.100 4.439 4.340 -0.003 0.000 0.280 192 L C 0.389 177.504 176.870 0.409 0.000 1.229 192 L CA 0.983 56.016 54.840 0.323 0.000 0.919 192 L CB 0.157 42.357 42.059 0.236 0.000 1.168 192 L HN 0.761 nan 8.230 nan 0.000 0.496 193 Q N 4.640 124.577 119.800 0.228 0.000 2.340 193 Q HA 0.428 4.767 4.340 -0.003 0.000 0.259 193 Q C -1.639 174.431 176.000 0.116 0.000 0.964 193 Q CA -0.043 55.693 55.803 -0.112 0.000 0.900 193 Q CB 0.652 29.093 28.738 -0.495 0.000 1.228 193 Q HN 0.535 nan 8.270 nan 0.000 0.449 194 F N 3.801 123.684 119.950 -0.111 0.000 3.228 194 F HA 0.580 5.104 4.527 -0.004 0.000 0.390 194 F C 0.028 175.765 175.800 -0.106 0.000 1.235 194 F CA -0.605 57.392 58.000 -0.005 0.000 1.236 194 F CB 1.089 40.144 39.000 0.090 0.000 1.855 194 F HN 0.594 nan 8.300 nan 0.000 0.647 195 G N 1.358 109.989 108.800 -0.281 0.000 2.649 195 G HA2 0.470 4.429 3.960 -0.003 0.000 0.199 195 G HA3 0.470 4.429 3.960 -0.003 0.000 0.199 195 G C 0.625 175.403 174.900 -0.203 0.000 1.085 195 G CA 0.399 45.276 45.100 -0.371 0.000 0.804 195 G HN 1.437 nan 8.290 nan 0.000 0.671 196 G N -0.531 108.237 108.800 -0.053 0.000 2.728 196 G HA2 0.275 4.233 3.960 -0.003 0.000 0.294 196 G HA3 0.275 4.233 3.960 -0.003 0.000 0.294 196 G C 1.137 176.000 174.900 -0.062 0.000 1.342 196 G CA 0.470 45.503 45.100 -0.113 0.000 0.866 196 G HN 1.262 nan 8.290 nan 0.000 0.534 197 A N -0.712 122.050 122.820 -0.098 0.000 1.896 197 A HA 0.218 4.536 4.320 -0.003 0.000 0.220 197 A C 2.520 180.051 177.584 -0.089 0.000 1.206 197 A CA 4.104 56.087 52.037 -0.089 0.000 0.647 197 A CB -0.686 18.271 19.000 -0.073 0.000 0.828 197 A HN 2.586 nan 8.150 nan 0.000 0.455 198 A N -2.991 119.792 122.820 -0.063 0.000 2.594 198 A HA 0.495 4.814 4.320 -0.003 0.000 0.287 198 A C 1.409 178.990 177.584 -0.004 0.000 1.227 198 A CA 0.827 52.839 52.037 -0.042 0.000 0.952 198 A CB -0.541 18.432 19.000 -0.046 0.000 1.161 198 A HN 2.109 nan 8.150 nan 0.000 0.524 199 G N -0.498 108.317 108.800 0.025 0.000 2.157 199 G HA2 -0.271 3.688 3.960 -0.003 0.000 0.248 199 G HA3 -0.271 3.688 3.960 -0.003 0.000 0.248 199 G C 0.850 175.674 174.900 -0.127 0.000 0.979 199 G CA 1.208 46.286 45.100 -0.038 0.000 0.650 199 G HN 1.391 nan 8.290 nan 0.000 0.529 200 T N -1.551 112.932 114.554 -0.119 0.000 3.054 200 T HA 0.530 4.879 4.350 -0.003 0.000 0.255 200 T C 1.329 175.933 174.700 -0.159 0.000 1.035 200 T CA 0.538 62.565 62.100 -0.122 0.000 0.941 200 T CB 0.084 68.901 68.868 -0.086 0.000 1.026 200 T HN 1.192 nan 8.240 nan 0.000 0.533 201 L N 1.998 123.086 121.223 -0.224 0.000 3.742 201 L HA -0.201 4.138 4.340 -0.003 0.000 0.431 201 L C 1.912 178.658 176.870 -0.206 0.000 1.220 201 L CA 0.794 55.455 54.840 -0.298 0.000 0.863 201 L CB -1.144 40.687 42.059 -0.379 0.000 1.751 201 L HN 0.571 nan 8.230 nan 0.000 0.922 202 E N -0.132 119.967 120.200 -0.168 0.000 2.338 202 E HA -0.179 4.170 4.350 -0.003 0.000 0.197 202 E C 1.404 177.934 176.600 -0.117 0.000 1.007 202 E CA 0.935 57.264 56.400 -0.117 0.000 0.849 202 E CB 0.075 29.719 29.700 -0.093 0.000 0.774 202 E HN 0.501 nan 8.360 nan 0.000 0.506 203 K N 0.537 120.820 120.400 -0.194 0.000 2.228 203 K HA 0.122 4.440 4.320 -0.003 0.000 0.202 203 K C 2.198 178.737 176.600 -0.102 0.000 1.051 203 K CA 0.433 56.580 56.287 -0.233 0.000 0.960 203 K CB 0.013 32.127 32.500 -0.642 0.000 0.743 203 K HN 0.273 nan 8.250 nan 0.000 0.458 204 L N -0.207 120.954 121.223 -0.102 0.000 2.509 204 L HA 0.038 4.376 4.340 -0.003 0.000 0.222 204 L C 1.400 178.278 176.870 0.013 0.000 1.123 204 L CA 0.359 55.197 54.840 -0.002 0.000 0.856 204 L CB -0.518 41.529 42.059 -0.019 0.000 0.985 204 L HN 0.278 nan 8.230 nan 0.000 0.456 205 G N 0.884 109.676 108.800 -0.014 0.000 2.622 205 G HA2 -0.411 3.548 3.960 -0.003 0.000 0.307 205 G HA3 -0.411 3.548 3.960 -0.003 0.000 0.307 205 G C 0.567 175.461 174.900 -0.011 0.000 1.226 205 G CA 0.539 45.635 45.100 -0.007 0.000 0.997 205 G HN 0.252 nan 8.290 nan 0.000 0.551 206 D N 1.221 121.621 120.400 0.000 0.000 2.310 206 D HA -0.004 4.635 4.640 -0.003 0.000 0.212 206 D C 2.103 178.404 176.300 0.001 0.000 0.965 206 D CA 0.985 54.983 54.000 -0.002 0.000 0.879 206 D CB -0.287 40.514 40.800 0.001 0.000 0.921 206 D HN 0.386 nan 8.370 nan 0.000 0.510 207 N N -0.189 118.517 118.700 0.009 0.000 2.322 207 N HA 0.117 4.855 4.740 -0.003 0.000 0.194 207 N C 1.382 176.905 175.510 0.022 0.000 1.126 207 N CA 0.227 53.286 53.050 0.014 0.000 0.845 207 N CB 0.369 38.868 38.487 0.021 0.000 0.976 207 N HN 0.016 nan 8.380 nan 0.000 0.475 208 A N 0.633 123.457 122.820 0.006 0.000 1.865 208 A HA -0.096 4.222 4.320 -0.003 0.000 0.217 208 A C 2.373 179.980 177.584 0.038 0.000 1.191 208 A CA 1.953 53.990 52.037 -0.001 0.000 0.623 208 A CB -1.320 17.642 19.000 -0.063 0.000 0.826 208 A HN 0.350 nan 8.150 nan 0.000 0.444 209 G N -0.742 108.070 108.800 0.020 0.000 2.440 209 G HA2 -0.040 3.919 3.960 -0.003 0.000 0.218 209 G HA3 -0.040 3.919 3.960 -0.003 0.000 0.218 209 G C 1.705 176.631 174.900 0.044 0.000 1.154 209 G CA 1.648 46.766 45.100 0.030 0.000 0.767 209 G HN 0.899 nan 8.290 nan 0.000 0.552 210 A N -0.235 122.605 122.820 0.032 0.000 1.970 210 A HA 0.255 4.574 4.320 -0.003 0.000 0.216 210 A C 2.566 180.167 177.584 0.028 0.000 1.170 210 A CA 1.465 53.515 52.037 0.022 0.000 0.645 210 A CB -0.306 18.698 19.000 0.006 0.000 0.816 210 A HN 0.236 nan 8.150 nan 0.000 0.447 211 V N 0.001 119.951 119.914 0.061 0.000 2.307 211 V HA -0.238 3.881 4.120 -0.003 0.000 0.245 211 V C 2.607 178.750 176.094 0.082 0.000 1.045 211 V CA 2.269 64.613 62.300 0.073 0.000 1.024 211 V CB -0.782 31.143 31.823 0.171 0.000 0.651 211 V HN 0.647 nan 8.190 nan 0.000 0.449 212 R N 0.185 120.810 120.500 0.209 0.000 2.081 212 R HA -0.162 4.177 4.340 -0.003 0.000 0.235 212 R C 2.291 178.648 176.300 0.095 0.000 1.131 212 R CA 1.666 57.912 56.100 0.242 0.000 0.960 212 R CB -0.502 29.991 30.300 0.321 0.000 0.856 212 R HN 0.498 nan 8.270 nan 0.000 0.436 213 A N 0.431 123.289 122.820 0.064 0.000 1.933 213 A HA -0.202 4.117 4.320 -0.003 0.000 0.218 213 A C 1.826 179.413 177.584 0.005 0.000 1.175 213 A CA 1.932 53.988 52.037 0.033 0.000 0.628 213 A CB -0.544 18.470 19.000 0.023 0.000 0.814 213 A HN 0.448 nan 8.150 nan 0.000 0.444 214 D N -0.908 119.483 120.400 -0.014 0.000 2.162 214 D HA -0.074 4.565 4.640 -0.003 0.000 0.203 214 D C 1.762 178.021 176.300 -0.069 0.000 0.967 214 D CA 0.772 54.748 54.000 -0.040 0.000 0.840 214 D CB -0.167 40.602 40.800 -0.051 0.000 0.972 214 D HN 0.222 nan 8.370 nan 0.000 0.482 215 L N 0.682 121.842 121.223 -0.105 0.000 2.046 215 L HA 0.023 4.361 4.340 -0.003 0.000 0.208 215 L C 2.126 178.944 176.870 -0.085 0.000 1.077 215 L CA 2.101 56.835 54.840 -0.177 0.000 0.747 215 L CB -1.055 40.788 42.059 -0.359 0.000 0.896 215 L HN 0.030 nan 8.230 nan 0.000 0.432 216 A N -0.726 122.081 122.820 -0.023 0.000 1.930 216 A HA -0.245 4.073 4.320 -0.003 0.000 0.217 216 A C 2.462 180.054 177.584 0.014 0.000 1.175 216 A CA 1.893 53.946 52.037 0.027 0.000 0.627 216 A CB -0.571 18.462 19.000 0.055 0.000 0.815 216 A HN 0.504 nan 8.150 nan 0.000 0.443 217 K N -0.377 120.022 120.400 -0.003 0.000 2.025 217 K HA -0.122 4.196 4.320 -0.003 0.000 0.207 217 K C 2.238 178.831 176.600 -0.011 0.000 1.049 217 K CA 1.319 57.603 56.287 -0.005 0.000 0.933 217 K CB -0.163 32.331 32.500 -0.010 0.000 0.714 217 K HN 0.424 nan 8.250 nan 0.000 0.438 218 R N 0.253 120.738 120.500 -0.025 0.000 2.120 218 R HA -0.061 4.277 4.340 -0.003 0.000 0.234 218 R C 1.937 178.228 176.300 -0.015 0.000 1.123 218 R CA 1.095 57.178 56.100 -0.028 0.000 0.975 218 R CB -0.135 30.135 30.300 -0.050 0.000 0.866 218 R HN 0.237 nan 8.270 nan 0.000 0.446 219 L N -0.492 120.728 121.223 -0.004 0.000 2.592 219 L HA 0.241 4.580 4.340 -0.003 0.000 0.227 219 L C 0.940 177.823 176.870 0.022 0.000 1.127 219 L CA 0.159 55.010 54.840 0.019 0.000 0.884 219 L CB 0.289 42.380 42.059 0.053 0.000 1.065 219 L HN 0.404 nan 8.230 nan 0.000 0.457 220 G N 1.005 109.814 108.800 0.015 0.000 2.198 220 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.260 220 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.260 220 G C -0.022 174.896 174.900 0.030 0.000 1.025 220 G CA 0.226 45.334 45.100 0.013 0.000 0.769 220 G HN 0.268 nan 8.290 nan 0.000 0.507 221 L N -0.604 120.649 121.223 0.050 0.000 2.303 221 L HA 0.843 5.181 4.340 -0.003 0.000 0.266 221 L C 0.934 177.844 176.870 0.066 0.000 1.011 221 L CA -0.928 53.960 54.840 0.080 0.000 0.818 221 L CB 1.796 43.928 42.059 0.122 0.000 1.326 221 L HN 0.244 nan 8.230 nan 0.000 0.435 222 A N 0.445 123.300 122.820 0.058 0.000 2.440 222 A HA 0.155 4.473 4.320 -0.003 0.000 0.251 222 A C -0.456 177.163 177.584 0.058 0.000 1.089 222 A CA -0.122 51.929 52.037 0.024 0.000 0.779 222 A CB 0.064 19.040 19.000 -0.040 0.000 1.022 222 A HN 0.684 nan 8.150 nan 0.000 0.492 223 D N 1.459 121.885 120.400 0.045 0.000 2.336 223 D HA 0.368 5.006 4.640 -0.003 0.000 0.249 223 D C 0.084 176.416 176.300 0.054 0.000 1.213 223 D CA 0.493 54.532 54.000 0.065 0.000 0.870 223 D CB 0.001 40.829 40.800 0.046 0.000 1.076 223 D HN 0.488 nan 8.370 nan 0.000 0.483 224 R N 3.338 123.894 120.500 0.094 0.000 2.707 224 R HA 0.405 4.744 4.340 -0.003 0.000 0.272 224 R C -2.493 173.884 176.300 0.128 0.000 1.011 224 R CA -1.795 54.352 56.100 0.079 0.000 0.893 224 R CB 1.843 32.157 30.300 0.023 0.000 1.233 224 R HN 0.295 nan 8.270 nan 0.000 0.464 225 P HA -0.058 nan 4.420 nan 0.000 0.269 225 P C -1.012 176.354 177.300 0.110 0.000 1.217 225 P CA -0.196 62.938 63.100 0.057 0.000 0.783 225 P CB 0.450 32.161 31.700 0.018 0.000 0.898 226 Q N 1.861 121.632 119.800 -0.049 0.000 2.386 226 Q HA 0.051 4.390 4.340 -0.003 0.000 0.282 226 Q C -0.494 175.450 176.000 -0.094 0.000 1.050 226 Q CA 0.473 56.129 55.803 -0.245 0.000 0.918 226 Q CB 0.055 28.431 28.738 -0.602 0.000 1.266 226 Q HN 0.609 nan 8.270 nan 0.000 0.423 227 W N 1.803 122.956 121.300 -0.245 0.000 1.055 227 W HA 0.316 4.973 4.660 -0.004 0.000 0.287 227 W C -0.739 175.731 176.519 -0.081 0.000 0.855 227 W CA -0.730 56.541 57.345 -0.123 0.000 2.144 227 W CB -1.337 28.086 29.460 -0.062 0.000 1.405 227 W HN 0.911 nan 8.180 nan 0.000 0.490 228 H N 2.194 121.107 119.070 -0.262 0.000 2.353 228 H HA -0.201 4.354 4.556 -0.001 0.000 0.298 228 H C 1.594 176.789 175.328 -0.222 0.000 1.103 228 H CA 2.400 58.231 56.048 -0.361 0.000 1.293 228 H CB 0.193 29.753 29.762 -0.336 0.000 1.372 228 H HN 0.180 nan 8.280 nan 0.000 0.501 229 N N -0.027 118.694 118.700 0.034 0.000 2.204 229 N HA -0.010 4.728 4.740 -0.003 0.000 0.219 229 N C -0.706 174.852 175.510 0.080 0.000 1.151 229 N CA -0.038 53.030 53.050 0.030 0.000 0.867 229 N CB 0.408 38.901 38.487 0.009 0.000 1.043 229 N HN 0.266 nan 8.380 nan 0.000 0.516 230 Q N 0.592 120.485 119.800 0.156 0.000 2.456 230 Q HA 0.387 4.725 4.340 -0.003 0.000 0.252 230 Q C -0.218 175.911 176.000 0.215 0.000 1.042 230 Q CA -0.550 55.348 55.803 0.159 0.000 0.766 230 Q CB 1.266 30.098 28.738 0.157 0.000 1.196 230 Q HN 0.134 nan 8.270 nan 0.000 0.504 231 R N 1.485 122.071 120.500 0.144 0.000 2.507 231 R HA 0.000 4.339 4.340 -0.003 0.000 0.298 231 R C 0.519 176.851 176.300 0.054 0.000 0.999 231 R CA 0.121 56.319 56.100 0.163 0.000 1.082 231 R CB 0.243 30.641 30.300 0.164 0.000 1.246 231 R HN 0.666 nan 8.270 nan 0.000 0.553 232 D N 0.293 120.698 120.400 0.008 0.000 2.218 232 D HA -0.111 4.527 4.640 -0.003 0.000 0.204 232 D C 1.561 177.843 176.300 -0.030 0.000 0.976 232 D CA 1.259 55.241 54.000 -0.031 0.000 0.853 232 D CB -0.375 40.411 40.800 -0.023 0.000 0.939 232 D HN 0.210 nan 8.370 nan 0.000 0.481 233 G N 1.072 109.825 108.800 -0.078 0.000 2.408 233 G HA2 -0.130 3.829 3.960 -0.003 0.000 0.217 233 G HA3 -0.130 3.829 3.960 -0.003 0.000 0.217 233 G C 1.738 176.681 174.900 0.072 0.000 1.150 233 G CA 0.544 45.613 45.100 -0.051 0.000 0.776 233 G HN 0.237 nan 8.290 nan 0.000 0.542 234 I N 1.623 122.223 120.570 0.049 0.000 2.233 234 I HA -0.082 4.087 4.170 -0.003 0.000 0.243 234 I C 3.281 179.446 176.117 0.080 0.000 1.093 234 I CA 1.237 62.620 61.300 0.138 0.000 1.380 234 I CB -1.299 36.816 38.000 0.193 0.000 1.067 234 I HN 0.250 nan 8.210 nan 0.000 0.413 235 A N 0.749 123.554 122.820 -0.025 0.000 1.883 235 A HA -0.275 4.044 4.320 -0.003 0.000 0.217 235 A C 2.374 179.908 177.584 -0.082 0.000 1.186 235 A CA 2.109 54.043 52.037 -0.171 0.000 0.624 235 A CB -0.832 17.937 19.000 -0.385 0.000 0.822 235 A HN 0.520 nan 8.150 nan 0.000 0.444 236 E N -1.643 118.538 120.200 -0.032 0.000 2.110 236 E HA -0.207 4.141 4.350 -0.003 0.000 0.193 236 E C 1.754 178.259 176.600 -0.159 0.000 0.988 236 E CA 1.309 57.694 56.400 -0.025 0.000 0.804 236 E CB -0.235 29.509 29.700 0.074 0.000 0.745 236 E HN 0.578 nan 8.360 nan 0.000 0.458 237 F N 0.868 120.562 119.950 -0.427 0.000 2.234 237 F HA 0.006 4.531 4.527 -0.002 0.000 0.299 237 F C 1.995 177.626 175.800 -0.282 0.000 1.087 237 F CA 1.234 58.855 58.000 -0.630 0.000 1.340 237 F CB -0.435 38.235 39.000 -0.550 0.000 1.031 237 F HN 0.065 nan 8.300 nan 0.000 0.500 238 A N -0.083 122.646 122.820 -0.152 0.000 1.930 238 A HA -0.194 4.124 4.320 -0.003 0.000 0.217 238 A C 2.024 179.511 177.584 -0.162 0.000 1.175 238 A CA 1.629 53.571 52.037 -0.158 0.000 0.627 238 A CB -1.067 17.921 19.000 -0.020 0.000 0.815 238 A HN 0.490 nan 8.150 nan 0.000 0.443 239 N N 0.118 118.755 118.700 -0.104 0.000 2.166 239 N HA -0.107 4.632 4.740 -0.003 0.000 0.186 239 N C 1.527 176.923 175.510 -0.190 0.000 1.019 239 N CA 1.593 54.591 53.050 -0.087 0.000 0.856 239 N CB -0.357 38.121 38.487 -0.015 0.000 0.993 239 N HN 0.487 nan 8.380 nan 0.000 0.426 240 L N -0.538 120.517 121.223 -0.280 0.000 2.027 240 L HA -0.130 4.209 4.340 -0.003 0.000 0.206 240 L C 1.954 178.614 176.870 -0.350 0.000 1.074 240 L CA 0.489 55.134 54.840 -0.325 0.000 0.745 240 L CB -0.506 41.335 42.059 -0.363 0.000 0.898 240 L HN 0.218 nan 8.230 nan 0.000 0.433 241 L N -0.349 120.618 121.223 -0.427 0.000 1.990 241 L HA -0.276 4.062 4.340 -0.003 0.000 0.213 241 L C 2.849 179.605 176.870 -0.190 0.000 1.072 241 L CA 1.981 56.623 54.840 -0.329 0.000 0.755 241 L CB -1.212 40.630 42.059 -0.360 0.000 0.889 241 L HN 0.204 nan 8.230 nan 0.000 0.432 242 S N -1.386 114.211 115.700 -0.172 0.000 2.383 242 S HA -0.111 4.358 4.470 -0.003 0.000 0.227 242 S C 1.994 176.523 174.600 -0.119 0.000 1.026 242 S CA 0.595 58.731 58.200 -0.107 0.000 0.981 242 S CB -0.189 62.956 63.200 -0.093 0.000 0.818 242 S HN 0.205 nan 8.310 nan 0.000 0.472 243 L N 1.652 122.748 121.223 -0.212 0.000 2.012 243 L HA -0.043 4.295 4.340 -0.003 0.000 0.210 243 L C 2.485 179.155 176.870 -0.333 0.000 1.073 243 L CA 1.461 56.102 54.840 -0.330 0.000 0.748 243 L CB -1.178 40.532 42.059 -0.582 0.000 0.891 243 L HN 0.189 nan 8.230 nan 0.000 0.431 244 V N -0.552 119.192 119.914 -0.284 0.000 2.233 244 V HA -0.349 3.770 4.120 -0.003 0.000 0.247 244 V C 2.599 178.725 176.094 0.054 0.000 1.050 244 V CA 2.354 64.650 62.300 -0.007 0.000 1.010 244 V CB -1.407 30.414 31.823 -0.003 0.000 0.637 244 V HN 0.690 nan 8.190 nan 0.000 0.444 245 T N -1.169 113.397 114.554 0.021 0.000 2.788 245 T HA -0.103 4.246 4.350 -0.003 0.000 0.268 245 T C 1.959 176.706 174.700 0.078 0.000 1.044 245 T CA 1.499 63.637 62.100 0.064 0.000 1.139 245 T CB -0.917 67.998 68.868 0.078 0.000 0.867 245 T HN 0.510 nan 8.240 nan 0.000 0.454 246 G N 1.070 109.903 108.800 0.056 0.000 2.422 246 G HA2 -0.155 3.803 3.960 -0.003 0.000 0.218 246 G HA3 -0.155 3.803 3.960 -0.003 0.000 0.218 246 G C 1.692 176.659 174.900 0.111 0.000 1.146 246 G CA 1.294 46.436 45.100 0.070 0.000 0.769 246 G HN 0.520 nan 8.290 nan 0.000 0.547 247 T N 1.304 115.950 114.554 0.153 0.000 2.737 247 T HA 0.014 4.362 4.350 -0.003 0.000 0.265 247 T C 2.399 177.199 174.700 0.167 0.000 1.038 247 T CA 0.657 62.871 62.100 0.190 0.000 1.144 247 T CB -0.222 68.798 68.868 0.254 0.000 0.866 247 T HN 0.119 nan 8.240 nan 0.000 0.434 248 L N 0.730 122.037 121.223 0.140 0.000 2.187 248 L HA -0.062 4.277 4.340 -0.003 0.000 0.213 248 L C 2.863 179.828 176.870 0.158 0.000 1.100 248 L CA 1.218 56.149 54.840 0.151 0.000 0.765 248 L CB -0.879 41.250 42.059 0.117 0.000 0.904 248 L HN 0.371 nan 8.230 nan 0.000 0.437 249 G N -0.287 108.584 108.800 0.118 0.000 2.408 249 G HA2 -0.244 3.715 3.960 -0.003 0.000 0.217 249 G HA3 -0.244 3.715 3.960 -0.003 0.000 0.217 249 G C 1.724 176.672 174.900 0.079 0.000 1.150 249 G CA 0.285 45.436 45.100 0.084 0.000 0.776 249 G HN 0.155 nan 8.290 nan 0.000 0.542 250 K N 0.422 120.898 120.400 0.125 0.000 2.097 250 K HA -0.084 4.234 4.320 -0.003 0.000 0.206 250 K C 2.126 178.829 176.600 0.171 0.000 1.049 250 K CA 1.012 57.392 56.287 0.156 0.000 0.933 250 K CB -0.452 32.170 32.500 0.204 0.000 0.717 250 K HN 0.371 nan 8.250 nan 0.000 0.442 251 F N 0.863 120.772 119.950 -0.069 0.000 2.102 251 F HA -0.100 4.426 4.527 -0.002 0.000 0.298 251 F C 2.026 177.629 175.800 -0.329 0.000 1.105 251 F CA 1.852 59.595 58.000 -0.429 0.000 1.239 251 F CB -0.562 38.087 39.000 -0.584 0.000 0.991 251 F HN 0.092 nan 8.300 nan 0.000 0.474 252 G N -0.293 108.276 108.800 -0.385 0.000 2.446 252 G HA2 -0.363 3.595 3.960 -0.003 0.000 0.217 252 G HA3 -0.363 3.595 3.960 -0.003 0.000 0.217 252 G C 1.365 176.107 174.900 -0.264 0.000 1.168 252 G CA 0.971 45.823 45.100 -0.413 0.000 0.771 252 G HN 0.437 nan 8.290 nan 0.000 0.551 253 Q N 0.745 120.472 119.800 -0.123 0.000 2.061 253 Q HA -0.122 4.217 4.340 -0.003 0.000 0.204 253 Q C 2.070 178.038 176.000 -0.053 0.000 0.984 253 Q CA 2.153 57.920 55.803 -0.061 0.000 0.846 253 Q CB -0.442 28.296 28.738 -0.001 0.000 0.902 253 Q HN 0.407 nan 8.270 nan 0.000 0.421 254 D N -0.455 119.941 120.400 -0.007 0.000 2.117 254 D HA -0.137 4.501 4.640 -0.003 0.000 0.197 254 D C 1.683 177.977 176.300 -0.009 0.000 0.987 254 D CA 0.995 55.041 54.000 0.077 0.000 0.829 254 D CB -0.143 40.866 40.800 0.347 0.000 0.961 254 D HN 0.285 nan 8.370 nan 0.000 0.460 255 I N 0.949 121.397 120.570 -0.203 0.000 2.315 255 I HA -0.142 4.026 4.170 -0.003 0.000 0.248 255 I C 2.346 178.367 176.117 -0.160 0.000 1.117 255 I CA 0.605 61.754 61.300 -0.252 0.000 1.404 255 I CB -1.183 36.475 38.000 -0.571 0.000 1.071 255 I HN -0.109 nan 8.210 nan 0.000 0.419 256 A N 0.709 123.435 122.820 -0.157 0.000 1.930 256 A HA -0.120 4.198 4.320 -0.003 0.000 0.217 256 A C 2.376 179.911 177.584 -0.082 0.000 1.175 256 A CA 1.089 53.059 52.037 -0.111 0.000 0.627 256 A CB -0.682 18.256 19.000 -0.103 0.000 0.815 256 A HN 0.378 nan 8.150 nan 0.000 0.443 257 L N -1.119 120.058 121.223 -0.077 0.000 2.093 257 L HA -0.155 4.184 4.340 -0.003 0.000 0.208 257 L C 2.765 179.587 176.870 -0.080 0.000 1.085 257 L CA 1.363 56.149 54.840 -0.090 0.000 0.755 257 L CB -0.437 41.557 42.059 -0.109 0.000 0.904 257 L HN 0.392 nan 8.230 nan 0.000 0.435 258 M N -0.856 118.721 119.600 -0.037 0.000 2.229 258 M HA -0.127 4.351 4.480 -0.003 0.000 0.264 258 M C 2.468 178.760 176.300 -0.012 0.000 1.063 258 M CA 1.561 56.861 55.300 -0.001 0.000 1.114 258 M CB -0.501 32.133 32.600 0.057 0.000 1.387 258 M HN 0.293 nan 8.290 nan 0.000 0.420 259 A N 0.462 123.261 122.820 -0.035 0.000 1.898 259 A HA -0.202 4.117 4.320 -0.003 0.000 0.216 259 A C 2.000 179.564 177.584 -0.034 0.000 1.181 259 A CA 1.948 53.964 52.037 -0.036 0.000 0.620 259 A CB -0.700 18.267 19.000 -0.055 0.000 0.819 259 A HN 0.554 nan 8.150 nan 0.000 0.442 260 E N -0.103 120.070 120.200 -0.045 0.000 2.051 260 E HA -0.171 4.177 4.350 -0.003 0.000 0.192 260 E C 1.786 178.366 176.600 -0.033 0.000 0.991 260 E CA 1.466 57.841 56.400 -0.042 0.000 0.799 260 E CB -0.268 29.400 29.700 -0.054 0.000 0.748 260 E HN 0.634 nan 8.360 nan 0.000 0.449 261 I N 0.081 120.629 120.570 -0.038 0.000 2.315 261 I HA -0.072 4.096 4.170 -0.003 0.000 0.248 261 I C 1.730 177.850 176.117 0.005 0.000 1.117 261 I CA 0.946 62.236 61.300 -0.017 0.000 1.404 261 I CB -0.290 37.697 38.000 -0.020 0.000 1.071 261 I HN 0.468 nan 8.210 nan 0.000 0.419 262 G N 0.755 109.558 108.800 0.005 0.000 2.179 262 G HA2 -0.314 3.645 3.960 -0.003 0.000 0.257 262 G HA3 -0.314 3.645 3.960 -0.003 0.000 0.257 262 G C 0.899 175.812 174.900 0.020 0.000 1.010 262 G CA 0.711 45.817 45.100 0.009 0.000 0.736 262 G HN 0.530 nan 8.290 nan 0.000 0.513 263 S N -2.132 113.588 115.700 0.033 0.000 2.589 263 S HA 0.319 4.788 4.470 -0.003 0.000 0.235 263 S C 0.841 175.470 174.600 0.047 0.000 1.051 263 S CA 0.636 58.859 58.200 0.039 0.000 0.978 263 S CB 0.474 63.700 63.200 0.044 0.000 0.929 263 S HN 0.373 nan 8.310 nan 0.000 0.523 264 E N 0.690 120.924 120.200 0.058 0.000 2.887 264 E HA 0.525 4.873 4.350 -0.003 0.000 0.206 264 E C -0.823 175.819 176.600 0.070 0.000 0.983 264 E CA -0.073 56.367 56.400 0.066 0.000 1.141 264 E CB 1.041 30.791 29.700 0.084 0.000 1.061 264 E HN 0.522 nan 8.360 nan 0.000 0.468 265 I N 0.231 120.835 120.570 0.056 0.000 3.093 265 I HA 0.427 4.595 4.170 -0.003 0.000 0.308 265 I C -1.842 174.298 176.117 0.038 0.000 1.303 265 I CA -1.058 60.275 61.300 0.055 0.000 0.975 265 I CB 2.276 40.307 38.000 0.052 0.000 1.286 265 I HN -0.105 nan 8.210 nan 0.000 0.459 266 R N 6.007 126.528 120.500 0.035 0.000 2.522 266 R HA 0.612 4.950 4.340 -0.003 0.000 0.283 266 R C -2.497 173.814 176.300 0.018 0.000 1.074 266 R CA -0.628 55.487 56.100 0.024 0.000 0.925 266 R CB 1.640 31.956 30.300 0.027 0.000 1.205 266 R HN 0.613 nan 8.270 nan 0.000 0.436 267 L N 3.694 124.921 121.223 0.007 0.000 2.325 267 L HA 0.400 4.739 4.340 -0.003 0.000 0.281 267 L C -0.128 176.742 176.870 -0.001 0.000 1.004 267 L CA -0.977 53.863 54.840 -0.001 0.000 0.823 267 L CB 2.273 44.323 42.059 -0.016 0.000 1.236 267 L HN 0.773 nan 8.230 nan 0.000 0.415 268 S N 1.467 117.168 115.700 0.003 0.000 2.405 268 S HA 0.633 5.101 4.470 -0.003 0.000 0.291 268 S C 0.149 174.746 174.600 -0.005 0.000 1.137 268 S CA -0.567 57.634 58.200 0.002 0.000 1.061 268 S CB 0.979 64.183 63.200 0.007 0.000 1.001 268 S HN 0.754 nan 8.310 nan 0.000 0.507 269 G N 0.914 109.709 108.800 -0.009 0.000 2.730 269 G HA2 0.923 4.881 3.960 -0.003 0.000 0.289 269 G HA3 0.923 4.881 3.960 -0.003 0.000 0.289 269 G C -0.223 174.669 174.900 -0.013 0.000 1.341 269 G CA -0.646 44.446 45.100 -0.015 0.000 0.932 269 G HN 1.332 nan 8.290 nan 0.000 0.481 282 P HA 0.286 nan 4.420 nan 0.000 0.218 282 P C 0.942 178.189 177.300 -0.087 0.000 1.793 282 P CA 0.189 63.240 63.100 -0.081 0.000 0.941 282 P CB 0.266 31.913 31.700 -0.088 0.000 1.919 283 V N 0.957 120.822 119.914 -0.082 0.000 2.307 283 V HA -0.239 3.880 4.120 -0.003 0.000 0.245 283 V C 2.269 178.295 176.094 -0.113 0.000 1.045 283 V CA 1.760 64.007 62.300 -0.089 0.000 1.024 283 V CB -0.787 30.985 31.823 -0.085 0.000 0.651 283 V HN 0.301 nan 8.190 nan 0.000 0.449 284 N N 0.732 119.362 118.700 -0.117 0.000 2.094 284 N HA -0.180 4.558 4.740 -0.003 0.000 0.191 284 N C 1.901 177.331 175.510 -0.134 0.000 1.023 284 N CA 1.777 54.752 53.050 -0.126 0.000 0.857 284 N CB -0.598 37.828 38.487 -0.102 0.000 1.013 284 N HN 0.503 nan 8.380 nan 0.000 0.426 285 A N 1.580 124.305 122.820 -0.157 0.000 1.883 285 A HA -0.195 4.123 4.320 -0.003 0.000 0.217 285 A C 2.106 179.608 177.584 -0.137 0.000 1.186 285 A CA 1.705 53.623 52.037 -0.199 0.000 0.624 285 A CB -0.608 18.264 19.000 -0.212 0.000 0.822 285 A HN 0.421 nan 8.150 nan 0.000 0.444 286 E N -0.899 119.241 120.200 -0.100 0.000 2.106 286 E HA -0.110 4.238 4.350 -0.003 0.000 0.192 286 E C 2.030 178.608 176.600 -0.037 0.000 0.984 286 E CA 1.410 57.774 56.400 -0.060 0.000 0.806 286 E CB -0.408 29.264 29.700 -0.046 0.000 0.750 286 E HN 0.607 nan 8.360 nan 0.000 0.458 287 T N 1.966 116.480 114.554 -0.065 0.000 2.720 287 T HA -0.141 4.207 4.350 -0.003 0.000 0.268 287 T C 1.980 176.683 174.700 0.005 0.000 1.037 287 T CA 0.881 62.946 62.100 -0.059 0.000 1.144 287 T CB -0.239 68.501 68.868 -0.214 0.000 0.864 287 T HN 0.095 nan 8.240 nan 0.000 0.444 288 L N 0.881 122.094 121.223 -0.015 0.000 2.042 288 L HA -0.128 4.211 4.340 -0.003 0.000 0.210 288 L C 2.682 179.583 176.870 0.051 0.000 1.076 288 L CA 1.055 55.911 54.840 0.027 0.000 0.749 288 L CB -0.928 41.136 42.059 0.009 0.000 0.893 288 L HN 0.170 nan 8.230 nan 0.000 0.432 289 V N -0.948 118.981 119.914 0.024 0.000 2.343 289 V HA -0.275 3.843 4.120 -0.003 0.000 0.247 289 V C 2.528 178.665 176.094 0.072 0.000 1.051 289 V CA 2.284 64.608 62.300 0.040 0.000 1.036 289 V CB -1.010 30.821 31.823 0.014 0.000 0.654 289 V HN 0.464 nan 8.190 nan 0.000 0.451 290 T N 0.918 115.521 114.554 0.081 0.000 2.652 290 T HA -0.151 4.197 4.350 -0.003 0.000 0.267 290 T C 1.852 176.651 174.700 0.164 0.000 1.039 290 T CA 1.806 63.974 62.100 0.113 0.000 1.153 290 T CB -0.366 68.583 68.868 0.134 0.000 0.863 290 T HN 0.353 nan 8.240 nan 0.000 0.428 291 L N 0.650 121.983 121.223 0.184 0.000 2.201 291 L HA 0.025 4.363 4.340 -0.003 0.000 0.212 291 L C 2.911 179.929 176.870 0.247 0.000 1.105 291 L CA 0.855 55.843 54.840 0.247 0.000 0.775 291 L CB -0.615 41.588 42.059 0.240 0.000 0.913 291 L HN 0.213 nan 8.230 nan 0.000 0.440 292 A N 0.385 123.304 122.820 0.165 0.000 1.873 292 A HA -0.130 4.189 4.320 -0.003 0.000 0.215 292 A C 2.409 180.064 177.584 0.119 0.000 1.186 292 A CA 1.140 53.251 52.037 0.124 0.000 0.616 292 A CB -0.328 18.727 19.000 0.092 0.000 0.823 292 A HN 0.310 nan 8.150 nan 0.000 0.442 293 R N -1.974 118.601 120.500 0.125 0.000 2.193 293 R HA 0.007 4.345 4.340 -0.003 0.000 0.213 293 R C 1.850 178.227 176.300 0.130 0.000 1.055 293 R CA 1.020 57.179 56.100 0.099 0.000 0.995 293 R CB -0.396 29.953 30.300 0.081 0.000 0.893 293 R HN 0.598 nan 8.270 nan 0.000 0.459 294 F N 2.233 122.203 119.950 0.033 0.000 2.084 294 F HA -0.106 4.420 4.527 -0.003 0.000 0.296 294 F C 1.779 177.599 175.800 0.033 0.000 1.111 294 F CA 1.491 59.511 58.000 0.034 0.000 1.224 294 F CB -0.396 38.641 39.000 0.062 0.000 0.991 294 F HN -0.066 nan 8.300 nan 0.000 0.471 295 N N -0.084 118.657 118.700 0.070 0.000 2.120 295 N HA -0.169 4.570 4.740 -0.003 0.000 0.188 295 N C 1.905 177.347 175.510 -0.113 0.000 1.024 295 N CA 0.830 53.834 53.050 -0.077 0.000 0.852 295 N CB -0.305 38.206 38.487 0.039 0.000 1.003 295 N HN 0.375 nan 8.380 nan 0.000 0.424 296 A N 0.504 123.293 122.820 -0.052 0.000 2.070 296 A HA -0.073 4.245 4.320 -0.003 0.000 0.220 296 A C 2.264 179.798 177.584 -0.083 0.000 1.159 296 A CA 0.992 52.996 52.037 -0.055 0.000 0.656 296 A CB -0.355 18.634 19.000 -0.018 0.000 0.800 296 A HN 0.112 nan 8.150 nan 0.000 0.453 297 V N -0.416 119.425 119.914 -0.121 0.000 2.302 297 V HA -0.165 3.954 4.120 -0.003 0.000 0.243 297 V C 2.617 178.604 176.094 -0.179 0.000 1.036 297 V CA 1.750 63.967 62.300 -0.139 0.000 1.020 297 V CB -0.587 31.155 31.823 -0.135 0.000 0.657 297 V HN 0.513 nan 8.190 nan 0.000 0.453 298 Q N -0.449 119.170 119.800 -0.302 0.000 2.181 298 Q HA -0.187 4.151 4.340 -0.003 0.000 0.205 298 Q C 2.133 178.060 176.000 -0.121 0.000 0.980 298 Q CA 1.565 57.207 55.803 -0.268 0.000 0.862 298 Q CB -0.832 27.657 28.738 -0.414 0.000 0.905 298 Q HN 0.626 nan 8.270 nan 0.000 0.429 299 I N 0.720 121.235 120.570 -0.091 0.000 2.248 299 I HA -0.279 3.889 4.170 -0.003 0.000 0.248 299 I C 2.284 178.449 176.117 0.079 0.000 1.107 299 I CA 1.545 62.847 61.300 0.003 0.000 1.373 299 I CB -0.554 37.429 38.000 -0.027 0.000 1.055 299 I HN 0.091 nan 8.210 nan 0.000 0.418 300 S N 0.123 115.821 115.700 -0.003 0.000 2.383 300 S HA -0.208 4.260 4.470 -0.003 0.000 0.229 300 S C 2.266 176.901 174.600 0.059 0.000 1.030 300 S CA 1.416 59.626 58.200 0.016 0.000 1.002 300 S CB -0.642 62.541 63.200 -0.028 0.000 0.829 300 S HN 0.683 nan 8.310 nan 0.000 0.467 301 A N 1.007 123.843 122.820 0.026 0.000 1.902 301 A HA 0.033 4.351 4.320 -0.003 0.000 0.217 301 A C 2.122 179.739 177.584 0.055 0.000 1.181 301 A CA 1.509 53.563 52.037 0.028 0.000 0.623 301 A CB -0.767 18.235 19.000 0.002 0.000 0.818 301 A HN 0.554 nan 8.150 nan 0.000 0.443 302 L N -1.266 119.998 121.223 0.068 0.000 2.141 302 L HA -0.153 4.185 4.340 -0.003 0.000 0.209 302 L C 2.487 179.346 176.870 -0.019 0.000 1.094 302 L CA 1.212 56.079 54.840 0.044 0.000 0.763 302 L CB -0.563 41.520 42.059 0.040 0.000 0.908 302 L HN 0.470 nan 8.230 nan 0.000 0.437 303 H N -0.668 118.410 119.070 0.014 0.000 2.436 303 H HA -0.026 4.528 4.556 -0.003 0.000 0.294 303 H C 1.964 177.302 175.328 0.016 0.000 1.048 303 H CA 0.895 56.951 56.048 0.014 0.000 1.353 303 H CB 0.358 30.120 29.762 -0.000 0.000 1.414 303 H HN 0.402 nan 8.280 nan 0.000 0.536 304 Q N 0.276 120.144 119.800 0.114 0.000 2.230 304 Q HA -0.016 4.323 4.340 -0.003 0.000 0.202 304 Q C 2.023 178.050 176.000 0.045 0.000 0.963 304 Q CA 0.407 56.249 55.803 0.065 0.000 0.866 304 Q CB 0.039 28.803 28.738 0.043 0.000 0.931 304 Q HN 0.212 nan 8.270 nan 0.000 0.452 305 S N 0.967 116.692 115.700 0.043 0.000 2.603 305 S HA 0.062 4.530 4.470 -0.003 0.000 0.229 305 S C 1.840 176.463 174.600 0.040 0.000 0.972 305 S CA 0.101 58.327 58.200 0.043 0.000 0.935 305 S CB -0.047 63.189 63.200 0.060 0.000 0.769 305 S HN 0.286 nan 8.310 nan 0.000 0.536 306 L N 0.815 122.050 121.223 0.020 0.000 2.141 306 L HA 0.003 4.341 4.340 -0.003 0.000 0.209 306 L C 0.566 177.453 176.870 0.028 0.000 1.094 306 L CA 0.603 55.453 54.840 0.015 0.000 0.763 306 L CB -0.353 41.704 42.059 -0.003 0.000 0.908 306 L HN 0.113 nan 8.230 nan 0.000 0.437 307 V N 1.687 121.618 119.914 0.029 0.000 2.324 307 V HA -0.004 4.115 4.120 -0.003 0.000 0.244 307 V C 0.037 176.145 176.094 0.023 0.000 1.144 307 V CA 0.339 62.653 62.300 0.024 0.000 1.158 307 V CB -0.497 31.339 31.823 0.021 0.000 1.254 307 V HN 0.314 nan 8.190 nan 0.000 0.492 308 Q N 3.922 123.736 119.800 0.024 0.000 2.381 308 Q HA 0.282 4.621 4.340 -0.003 0.000 0.263 308 Q C 0.177 176.179 176.000 0.004 0.000 1.030 308 Q CA -0.493 55.320 55.803 0.017 0.000 0.772 308 Q CB 1.874 30.627 28.738 0.024 0.000 1.232 308 Q HN 0.801 nan 8.270 nan 0.000 0.476 309 E N 3.802 124.002 120.200 -0.001 0.000 2.390 309 E HA 0.044 4.393 4.350 -0.003 0.000 0.261 309 E C -0.201 176.391 176.600 -0.014 0.000 1.076 309 E CA 0.146 56.543 56.400 -0.005 0.000 0.905 309 E CB 0.996 30.694 29.700 -0.005 0.000 0.984 309 E HN 0.644 nan 8.360 nan 0.000 0.427 310 Q N 0.714 120.506 119.800 -0.013 0.000 1.261 310 Q HA -0.292 4.046 4.340 -0.003 0.000 0.355 310 Q C 0.678 176.663 176.000 -0.025 0.000 0.992 310 Q CA 1.843 57.634 55.803 -0.018 0.000 0.652 310 Q CB -1.128 27.598 28.738 -0.021 0.000 4.564 310 Q HN 0.692 nan 8.270 nan 0.000 0.538 311 E N 0.447 120.626 120.200 -0.035 0.000 2.385 311 E HA 0.228 4.576 4.350 -0.003 0.000 0.194 311 E C -0.019 176.533 176.600 -0.080 0.000 1.013 311 E CA 0.635 57.012 56.400 -0.039 0.000 0.866 311 E CB 0.398 30.076 29.700 -0.036 0.000 0.832 311 E HN 0.247 nan 8.360 nan 0.000 0.500 312 R N -0.676 119.762 120.500 -0.102 0.000 2.579 312 R HA 0.357 4.695 4.340 -0.003 0.000 0.260 312 R C -1.651 174.593 176.300 -0.094 0.000 1.103 312 R CA -0.235 55.767 56.100 -0.164 0.000 0.942 312 R CB 1.584 31.733 30.300 -0.251 0.000 1.251 312 R HN -0.028 nan 8.270 nan 0.000 0.450 313 S N 1.950 117.606 115.700 -0.073 0.000 2.733 313 S HA 0.331 4.800 4.470 -0.003 0.000 0.307 313 S C 0.860 175.487 174.600 0.045 0.000 1.127 313 S CA -0.044 58.149 58.200 -0.012 0.000 1.097 313 S CB 1.321 64.520 63.200 -0.002 0.000 1.003 313 S HN 0.807 nan 8.310 nan 0.000 0.477 314 G N 3.522 112.349 108.800 0.044 0.000 2.422 314 G HA2 -0.092 3.866 3.960 -0.003 0.000 0.218 314 G HA3 -0.092 3.866 3.960 -0.003 0.000 0.218 314 G C 1.474 176.340 174.900 -0.057 0.000 1.146 314 G CA 0.936 46.059 45.100 0.037 0.000 0.769 314 G HN 0.902 nan 8.290 nan 0.000 0.547 315 A N 0.812 123.609 122.820 -0.037 0.000 1.872 315 A HA 0.232 4.550 4.320 -0.003 0.000 0.214 315 A C 2.701 180.257 177.584 -0.047 0.000 1.187 315 A CA 1.962 53.966 52.037 -0.054 0.000 0.614 315 A CB -1.027 17.955 19.000 -0.030 0.000 0.826 315 A HN 0.481 nan 8.150 nan 0.000 0.442 316 G N -1.451 107.347 108.800 -0.004 0.000 2.433 316 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.216 316 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.216 316 G C 1.394 176.319 174.900 0.042 0.000 1.186 316 G CA 1.130 46.244 45.100 0.023 0.000 0.779 316 G HN 0.617 nan 8.290 nan 0.000 0.543 317 W N 1.288 122.469 121.300 -0.199 0.000 2.358 317 W HA 0.042 4.701 4.660 -0.001 0.000 0.303 317 W C 2.503 178.681 176.519 -0.569 0.000 1.208 317 W CA 1.246 58.420 57.345 -0.286 0.000 1.274 317 W CB -0.307 28.974 29.460 -0.297 0.000 1.138 317 W HN 0.172 nan 8.180 nan 0.000 0.515 318 M N -0.121 119.050 119.600 -0.715 0.000 2.619 318 M HA -0.101 4.377 4.480 -0.003 0.000 0.251 318 M C 2.017 178.112 176.300 -0.343 0.000 1.106 318 M CA 0.668 55.367 55.300 -1.001 0.000 1.086 318 M CB -0.400 31.726 32.600 -0.789 0.000 1.465 318 M HN 0.030 nan 8.290 nan 0.000 0.506 319 L N 0.367 121.486 121.223 -0.173 0.000 2.109 319 L HA -0.158 4.180 4.340 -0.003 0.000 0.207 319 L C 1.942 178.830 176.870 0.030 0.000 1.086 319 L CA 1.449 56.265 54.840 -0.040 0.000 0.760 319 L CB -0.119 41.932 42.059 -0.013 0.000 0.910 319 L HN 0.346 nan 8.230 nan 0.000 0.437 320 E N -0.798 119.433 120.200 0.053 0.000 2.153 320 E HA -0.255 4.093 4.350 -0.003 0.000 0.194 320 E C 1.887 178.653 176.600 0.277 0.000 0.988 320 E CA 1.267 57.770 56.400 0.171 0.000 0.811 320 E CB -0.144 29.711 29.700 0.258 0.000 0.746 320 E HN 0.517 nan 8.360 nan 0.000 0.466 321 W N 0.522 121.794 121.300 -0.047 0.000 2.363 321 W HA -0.091 4.567 4.660 -0.003 0.000 0.296 321 W C 1.934 178.429 176.519 -0.039 0.000 1.212 321 W CA 0.333 57.635 57.345 -0.072 0.000 1.260 321 W CB -0.801 28.555 29.460 -0.173 0.000 1.131 321 W HN 0.127 nan 8.180 nan 0.000 0.530 322 L N -0.073 121.273 121.223 0.205 0.000 2.072 322 L HA -0.116 4.222 4.340 -0.003 0.000 0.205 322 L C 2.572 179.490 176.870 0.079 0.000 1.079 322 L CA 2.593 57.501 54.840 0.113 0.000 0.752 322 L CB -1.782 40.321 42.059 0.073 0.000 0.906 322 L HN 0.116 nan 8.230 nan 0.000 0.436 323 T N -4.457 110.142 114.554 0.074 0.000 3.021 323 T HA -0.019 4.329 4.350 -0.003 0.000 0.245 323 T C 1.887 176.603 174.700 0.027 0.000 1.028 323 T CA 0.339 62.461 62.100 0.036 0.000 1.139 323 T CB -0.578 68.295 68.868 0.008 0.000 0.884 323 T HN 0.039 nan 8.240 nan 0.000 0.457 324 L N 2.667 123.929 121.223 0.065 0.000 2.017 324 L HA 0.169 4.507 4.340 -0.003 0.000 0.208 324 L C -0.890 175.956 176.870 -0.041 0.000 1.073 324 L CA 1.712 56.596 54.840 0.073 0.000 0.745 324 L CB -1.147 41.026 42.059 0.189 0.000 0.894 324 L HN 0.123 nan 8.230 nan 0.000 0.432 325 P HA -0.219 nan 4.420 nan 0.000 0.217 325 P C 1.372 178.337 177.300 -0.558 0.000 1.148 325 P CA 1.587 64.206 63.100 -0.801 0.000 0.828 325 P CB -0.055 31.193 31.700 -0.754 0.000 0.783 326 Q N -1.863 117.817 119.800 -0.199 0.000 2.187 326 Q HA 0.020 4.359 4.340 -0.003 0.000 0.199 326 Q C 2.213 178.250 176.000 0.061 0.000 0.957 326 Q CA 0.925 56.715 55.803 -0.021 0.000 0.857 326 Q CB -0.375 28.535 28.738 0.286 0.000 0.929 326 Q HN 0.289 nan 8.270 nan 0.000 0.453 327 M N 0.032 119.651 119.600 0.032 0.000 2.080 327 M HA -0.173 4.305 4.480 -0.003 0.000 0.260 327 M C 2.436 178.712 176.300 -0.040 0.000 1.068 327 M CA 1.410 56.720 55.300 0.018 0.000 1.109 327 M CB -0.463 32.115 32.600 -0.038 0.000 1.342 327 M HN 0.245 nan 8.290 nan 0.000 0.405 328 V N -0.556 119.321 119.914 -0.063 0.000 2.427 328 V HA -0.188 3.931 4.120 -0.003 0.000 0.248 328 V C 1.958 178.004 176.094 -0.079 0.000 1.051 328 V CA 2.425 64.717 62.300 -0.014 0.000 1.048 328 V CB -0.620 31.329 31.823 0.211 0.000 0.666 328 V HN 0.456 nan 8.190 nan 0.000 0.456 329 T N 0.946 115.356 114.554 -0.241 0.000 2.777 329 T HA -0.009 4.340 4.350 -0.003 0.000 0.266 329 T C 2.103 176.481 174.700 -0.536 0.000 1.040 329 T CA 1.691 63.529 62.100 -0.435 0.000 1.141 329 T CB -0.573 67.869 68.868 -0.711 0.000 0.868 329 T HN 0.739 nan 8.240 nan 0.000 0.444 330 A N 1.352 123.930 122.820 -0.403 0.000 1.902 330 A HA -0.120 4.198 4.320 -0.003 0.000 0.217 330 A C 2.528 180.130 177.584 0.030 0.000 1.181 330 A CA 1.998 54.005 52.037 -0.050 0.000 0.623 330 A CB -1.175 18.044 19.000 0.365 0.000 0.818 330 A HN 0.473 nan 8.150 nan 0.000 0.443 331 T N -0.355 114.195 114.554 -0.006 0.000 2.867 331 T HA -0.003 4.345 4.350 -0.003 0.000 0.268 331 T C 1.912 176.613 174.700 0.002 0.000 1.057 331 T CA 1.263 63.363 62.100 -0.000 0.000 1.136 331 T CB -0.456 68.385 68.868 -0.044 0.000 0.874 331 T HN 0.575 nan 8.240 nan 0.000 0.466 332 G N 0.888 109.673 108.800 -0.025 0.000 2.402 332 G HA2 -0.171 3.787 3.960 -0.003 0.000 0.216 332 G HA3 -0.171 3.787 3.960 -0.003 0.000 0.216 332 G C 1.716 176.618 174.900 0.004 0.000 1.162 332 G CA 1.202 46.298 45.100 -0.007 0.000 0.777 332 G HN 0.414 nan 8.290 nan 0.000 0.539 333 T N 0.459 115.012 114.554 -0.001 0.000 2.770 333 T HA -0.088 4.261 4.350 -0.003 0.000 0.263 333 T C 2.679 177.425 174.700 0.077 0.000 1.039 333 T CA 1.552 63.693 62.100 0.068 0.000 1.142 333 T CB -0.313 68.671 68.868 0.193 0.000 0.868 333 T HN 0.328 nan 8.240 nan 0.000 0.435 334 S N 0.674 116.429 115.700 0.092 0.000 2.387 334 S HA -0.078 4.391 4.470 -0.003 0.000 0.230 334 S C 2.000 176.636 174.600 0.060 0.000 1.035 334 S CA 1.050 59.300 58.200 0.084 0.000 1.014 334 S CB -0.485 62.773 63.200 0.097 0.000 0.836 334 S HN 0.413 nan 8.310 nan 0.000 0.466 335 L N 0.136 121.387 121.223 0.047 0.000 2.044 335 L HA -0.045 4.293 4.340 -0.003 0.000 0.205 335 L C 2.422 179.310 176.870 0.030 0.000 1.075 335 L CA 0.735 55.597 54.840 0.038 0.000 0.747 335 L CB -0.465 41.615 42.059 0.034 0.000 0.903 335 L HN 0.314 nan 8.230 nan 0.000 0.435 336 L N -0.693 120.543 121.223 0.023 0.000 2.012 336 L HA -0.222 4.116 4.340 -0.003 0.000 0.210 336 L C 2.424 179.301 176.870 0.011 0.000 1.073 336 L CA 1.589 56.436 54.840 0.012 0.000 0.748 336 L CB -0.783 41.283 42.059 0.012 0.000 0.891 336 L HN -0.012 nan 8.230 nan 0.000 0.431 337 V N -0.631 119.288 119.914 0.009 0.000 2.343 337 V HA -0.270 3.848 4.120 -0.003 0.000 0.247 337 V C 2.634 178.743 176.094 0.024 0.000 1.051 337 V CA 1.522 63.816 62.300 -0.010 0.000 1.036 337 V CB -1.076 30.719 31.823 -0.046 0.000 0.654 337 V HN 0.518 nan 8.190 nan 0.000 0.451 338 A N -0.293 122.567 122.820 0.065 0.000 2.019 338 A HA -0.233 4.086 4.320 -0.003 0.000 0.219 338 A C 2.169 179.821 177.584 0.114 0.000 1.164 338 A CA 1.948 54.072 52.037 0.145 0.000 0.644 338 A CB -0.382 18.699 19.000 0.134 0.000 0.805 338 A HN 0.577 nan 8.150 nan 0.000 0.449 339 E N -0.301 119.936 120.200 0.061 0.000 2.158 339 E HA -0.038 4.310 4.350 -0.003 0.000 0.191 339 E C 2.152 178.784 176.600 0.053 0.000 0.982 339 E CA 0.759 57.195 56.400 0.059 0.000 0.823 339 E CB -0.121 29.610 29.700 0.051 0.000 0.766 339 E HN 0.556 nan 8.360 nan 0.000 0.468 340 R N -0.334 120.186 120.500 0.032 0.000 2.062 340 R HA -0.098 4.240 4.340 -0.003 0.000 0.231 340 R C 2.299 178.611 176.300 0.019 0.000 1.136 340 R CA 1.299 57.408 56.100 0.015 0.000 0.948 340 R CB -0.508 29.786 30.300 -0.010 0.000 0.845 340 R HN 0.219 nan 8.270 nan 0.000 0.430 341 L N 0.762 121.997 121.223 0.021 0.000 2.013 341 L HA -0.193 4.145 4.340 -0.003 0.000 0.212 341 L C 2.169 179.073 176.870 0.056 0.000 1.073 341 L CA 2.205 57.051 54.840 0.010 0.000 0.753 341 L CB -0.633 41.412 42.059 -0.023 0.000 0.890 341 L HN 0.193 nan 8.230 nan 0.000 0.432 342 A N -1.018 121.873 122.820 0.119 0.000 2.015 342 A HA 0.032 4.351 4.320 -0.003 0.000 0.219 342 A C 2.250 179.881 177.584 0.078 0.000 1.163 342 A CA 1.305 53.418 52.037 0.127 0.000 0.646 342 A CB -0.919 18.140 19.000 0.098 0.000 0.806 342 A HN 0.539 nan 8.150 nan 0.000 0.448 343 A N -1.012 121.843 122.820 0.059 0.000 2.238 343 A HA 0.065 4.383 4.320 -0.003 0.000 0.208 343 A C 1.777 179.382 177.584 0.034 0.000 1.177 343 A CA 0.849 52.914 52.037 0.047 0.000 0.804 343 A CB -0.232 18.794 19.000 0.043 0.000 0.823 343 A HN 0.652 nan 8.150 nan 0.000 0.482 344 Q N -0.766 119.051 119.800 0.029 0.000 2.317 344 Q HA 0.302 4.640 4.340 -0.003 0.000 0.220 344 Q C -0.325 175.687 176.000 0.021 0.000 0.873 344 Q CA 0.033 55.845 55.803 0.015 0.000 0.936 344 Q CB 0.572 29.308 28.738 -0.004 0.000 1.105 344 Q HN 0.619 nan 8.270 nan 0.000 0.520 345 I N 2.432 123.024 120.570 0.038 0.000 2.322 345 I HA 0.025 4.194 4.170 -0.003 0.000 0.292 345 I C 0.114 176.264 176.117 0.055 0.000 1.060 345 I CA -0.128 61.201 61.300 0.049 0.000 1.309 345 I CB 0.807 38.855 38.000 0.080 0.000 1.415 345 I HN -0.019 nan 8.210 nan 0.000 0.492 346 D N 4.857 125.285 120.400 0.046 0.000 2.380 346 D HA 0.109 4.747 4.640 -0.003 0.000 0.212 346 D C 0.740 177.071 176.300 0.052 0.000 1.021 346 D CA 0.671 54.698 54.000 0.044 0.000 0.884 346 D CB 0.542 41.362 40.800 0.033 0.000 1.001 346 D HN 0.401 nan 8.370 nan 0.000 0.506 347 R N 0.344 120.877 120.500 0.056 0.000 2.604 347 R HA 0.509 4.847 4.340 -0.003 0.000 0.281 347 R C -1.561 174.786 176.300 0.079 0.000 1.020 347 R CA -0.492 55.646 56.100 0.064 0.000 0.899 347 R CB 1.598 31.929 30.300 0.052 0.000 1.205 347 R HN -0.082 nan 8.270 nan 0.000 0.450 348 L N 2.570 123.848 121.223 0.092 0.000 2.330 348 L HA 0.726 5.065 4.340 -0.003 0.000 0.271 348 L C 0.481 177.398 176.870 0.077 0.000 1.013 348 L CA -0.247 54.656 54.840 0.105 0.000 0.816 348 L CB 2.008 44.155 42.059 0.146 0.000 1.287 348 L HN 0.997 nan 8.230 nan 0.000 0.435 349 G N 0.955 109.797 108.800 0.071 0.000 2.710 349 G HA2 0.078 4.037 3.960 -0.003 0.000 0.668 349 G HA3 0.078 4.037 3.960 -0.003 0.000 0.668 349 G C -0.477 174.453 174.900 0.050 0.000 1.320 349 G CA -0.375 44.757 45.100 0.053 0.000 0.860 349 G HN 0.967 nan 8.290 nan 0.000 0.538 350 A N 0.000 122.845 122.820 0.042 0.000 2.254 350 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 350 A CA 0.000 52.059 52.037 0.036 0.000 0.836 350 A CB 0.000 19.017 19.000 0.029 0.000 0.831 350 A HN 0.000 nan 8.150 nan 0.000 0.486