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 2q2w_1_A DATA FIRST_RESID 2 DATA SEQUENCE TLKGKTALVT GSTSGIGLGI AQVLARAGAN IVLNGFGDPA PALAEIARHG DATA SEQUENCE VKAVHHPADL SDVAQIEALF ALAEREFGGV DILVNNAGIQ HVAPVEQFPL DATA SEQUENCE ESWDKIIALN LSAVFHGTRL ALPGMRARNW GRIINIASVH GLVGSTGKAA DATA SEQUENCE YVAAKHGVVG LTKVVGLETA TSNVTCNAIC PGWVLTPLVQ KQIDDRXXNG DATA SEQUENCE GDPLQAQHDL LAEKQPSLAF VTPEHLGELV LFLCSEAGSQ VRGAAWNVDG DATA SEQUENCE GWLAQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.641 174.700 -0.098 0.000 1.109 2 T CA 0.000 62.063 62.100 -0.062 0.000 1.349 2 T CB 0.000 68.845 68.868 -0.038 0.000 0.612 3 L N 1.225 122.392 121.223 -0.095 0.000 2.965 3 L HA 0.509 4.660 4.340 -0.315 0.000 0.254 3 L C 0.517 177.304 176.870 -0.137 0.000 1.220 3 L CA -0.646 54.116 54.840 -0.129 0.000 1.023 3 L CB 0.385 42.389 42.059 -0.092 0.000 1.355 3 L HN 0.132 nan 8.230 nan 0.000 0.545 4 K N 1.044 121.372 120.400 -0.120 0.000 2.412 4 K HA 0.272 4.403 4.320 -0.315 0.000 0.281 4 K C 1.211 177.734 176.600 -0.130 0.000 1.027 4 K CA 1.028 57.251 56.287 -0.108 0.000 0.989 4 K CB 0.507 32.959 32.500 -0.080 0.000 0.935 4 K HN 0.245 nan 8.250 nan 0.000 0.475 5 G N 2.898 111.625 108.800 -0.123 0.000 2.176 5 G HA2 -0.207 3.564 3.960 -0.315 0.000 0.253 5 G HA3 -0.207 3.564 3.960 -0.315 0.000 0.253 5 G C -0.417 174.396 174.900 -0.145 0.000 0.979 5 G CA 0.075 45.102 45.100 -0.120 0.000 0.641 5 G HN 0.528 nan 8.290 nan 0.000 0.530 6 K N 0.500 120.799 120.400 -0.168 0.000 2.203 6 K HA 0.638 4.769 4.320 -0.315 0.000 0.251 6 K C -0.657 175.845 176.600 -0.162 0.000 0.944 6 K CA -0.469 55.728 56.287 -0.150 0.000 0.829 6 K CB 1.834 34.233 32.500 -0.169 0.000 1.125 6 K HN 0.064 nan 8.250 nan 0.000 0.430 7 T N 1.229 115.704 114.554 -0.132 0.000 2.756 7 T HA 0.443 4.604 4.350 -0.315 0.000 0.290 7 T C -0.542 174.096 174.700 -0.102 0.000 0.985 7 T CA -0.562 61.409 62.100 -0.215 0.000 0.955 7 T CB 1.145 69.892 68.868 -0.202 0.000 0.930 7 T HN 0.597 nan 8.240 nan 0.000 0.451 8 A N 4.003 126.750 122.820 -0.121 0.000 2.292 8 A HA 0.756 4.887 4.320 -0.315 0.000 0.319 8 A C -0.458 177.085 177.584 -0.069 0.000 1.206 8 A CA -0.689 51.313 52.037 -0.057 0.000 0.835 8 A CB 0.522 19.494 19.000 -0.046 0.000 1.164 8 A HN 0.881 nan 8.150 nan 0.000 0.505 9 L N 3.738 124.926 121.223 -0.058 0.000 2.282 9 L HA 0.674 4.825 4.340 -0.315 0.000 0.288 9 L C -1.250 175.587 176.870 -0.056 0.000 1.033 9 L CA -0.582 54.204 54.840 -0.091 0.000 0.807 9 L CB 1.502 43.433 42.059 -0.213 0.000 1.209 9 L HN 0.430 nan 8.230 nan 0.000 0.423 10 V N 3.325 123.212 119.914 -0.045 0.000 2.376 10 V HA 0.307 4.238 4.120 -0.315 0.000 0.287 10 V C 0.354 176.437 176.094 -0.019 0.000 1.015 10 V CA -0.622 61.667 62.300 -0.018 0.000 0.834 10 V CB 1.631 33.452 31.823 -0.003 0.000 1.001 10 V HN 0.865 nan 8.190 nan 0.000 0.428 11 T N 1.025 115.572 114.554 -0.010 0.000 2.898 11 T HA 0.470 4.631 4.350 -0.315 0.000 0.301 11 T C 1.060 175.758 174.700 -0.003 0.000 1.049 11 T CA 0.459 62.552 62.100 -0.012 0.000 1.095 11 T CB 1.187 70.062 68.868 0.011 0.000 0.976 11 T HN 2.059 nan 8.240 nan 0.000 0.539 12 G N 1.513 110.302 108.800 -0.019 0.000 2.371 12 G HA2 -0.197 3.574 3.960 -0.315 0.000 0.299 12 G HA3 -0.197 3.574 3.960 -0.315 0.000 0.299 12 G C 0.405 175.316 174.900 0.018 0.000 1.014 12 G CA 0.328 45.426 45.100 -0.004 0.000 1.097 12 G HN 1.794 nan 8.290 nan 0.000 0.512 13 S N -1.845 113.869 115.700 0.024 0.000 2.749 13 S HA 0.258 4.539 4.470 -0.315 0.000 0.246 13 S C 1.702 176.325 174.600 0.038 0.000 1.023 13 S CA 0.901 59.120 58.200 0.033 0.000 1.012 13 S CB 0.460 63.678 63.200 0.031 0.000 0.942 13 S HN 1.158 nan 8.310 nan 0.000 0.531 14 T N -0.277 114.297 114.554 0.033 0.000 3.085 14 T HA 0.253 4.414 4.350 -0.315 0.000 0.263 14 T C 0.872 175.577 174.700 0.009 0.000 1.127 14 T CA 0.740 62.842 62.100 0.002 0.000 1.103 14 T CB -0.450 68.402 68.868 -0.027 0.000 0.921 14 T HN 0.756 nan 8.240 nan 0.000 0.510 15 S N -1.731 113.984 115.700 0.024 0.000 2.694 15 S HA 0.633 4.915 4.470 -0.315 0.000 0.273 15 S C 0.781 175.398 174.600 0.028 0.000 1.180 15 S CA -0.394 57.820 58.200 0.024 0.000 0.864 15 S CB 0.810 64.025 63.200 0.026 0.000 1.198 15 S HN 1.171 nan 8.310 nan 0.000 0.499 16 G N 1.255 110.069 108.800 0.023 0.000 2.661 16 G HA2 -0.315 3.456 3.960 -0.315 0.000 0.327 16 G HA3 -0.315 3.456 3.960 -0.315 0.000 0.327 16 G C 0.852 175.768 174.900 0.026 0.000 1.320 16 G CA 0.818 45.932 45.100 0.023 0.000 0.997 16 G HN 1.254 nan 8.290 nan 0.000 0.543 17 I N 1.448 122.040 120.570 0.036 0.000 2.179 17 I HA -0.092 3.889 4.170 -0.315 0.000 0.242 17 I C 3.130 179.268 176.117 0.035 0.000 1.088 17 I CA 1.860 63.183 61.300 0.039 0.000 1.357 17 I CB -0.849 37.183 38.000 0.052 0.000 1.051 17 I HN 0.594 nan 8.210 nan 0.000 0.409 18 G N 0.950 109.770 108.800 0.034 0.000 2.422 18 G HA2 -0.240 3.531 3.960 -0.315 0.000 0.218 18 G HA3 -0.240 3.531 3.960 -0.315 0.000 0.218 18 G C 1.639 176.554 174.900 0.025 0.000 1.146 18 G CA 0.472 45.589 45.100 0.028 0.000 0.769 18 G HN 0.233 nan 8.290 nan 0.000 0.547 19 L N 1.638 122.877 121.223 0.027 0.000 2.056 19 L HA 0.186 4.337 4.340 -0.315 0.000 0.207 19 L C 2.787 179.672 176.870 0.026 0.000 1.078 19 L CA 2.297 57.153 54.840 0.027 0.000 0.749 19 L CB -1.099 40.976 42.059 0.027 0.000 0.901 19 L HN 0.160 nan 8.230 nan 0.000 0.433 20 G N -0.220 108.594 108.800 0.024 0.000 2.440 20 G HA2 -0.268 3.503 3.960 -0.315 0.000 0.218 20 G HA3 -0.268 3.503 3.960 -0.315 0.000 0.218 20 G C 1.649 176.560 174.900 0.019 0.000 1.154 20 G CA 1.269 46.383 45.100 0.023 0.000 0.767 20 G HN 0.480 nan 8.290 nan 0.000 0.552 21 I N 1.390 121.972 120.570 0.021 0.000 2.142 21 I HA -0.165 3.816 4.170 -0.315 0.000 0.240 21 I C 3.325 179.440 176.117 -0.003 0.000 1.078 21 I CA 1.012 62.323 61.300 0.018 0.000 1.343 21 I CB -0.299 37.715 38.000 0.024 0.000 1.046 21 I HN 0.235 nan 8.210 nan 0.000 0.405 22 A N 0.125 122.943 122.820 -0.003 0.000 1.917 22 A HA -0.310 3.821 4.320 -0.315 0.000 0.219 22 A C 2.269 179.821 177.584 -0.054 0.000 1.182 22 A CA 1.902 53.929 52.037 -0.018 0.000 0.633 22 A CB -0.744 18.258 19.000 0.003 0.000 0.819 22 A HN 0.508 nan 8.150 nan 0.000 0.448 23 Q N -0.778 118.995 119.800 -0.044 0.000 2.061 23 Q HA -0.134 4.017 4.340 -0.315 0.000 0.204 23 Q C 2.210 178.051 176.000 -0.264 0.000 0.984 23 Q CA 1.781 57.520 55.803 -0.107 0.000 0.846 23 Q CB -0.335 28.425 28.738 0.037 0.000 0.902 23 Q HN 0.530 nan 8.270 nan 0.000 0.421 24 V N 0.694 120.534 119.914 -0.124 0.000 2.307 24 V HA -0.230 3.701 4.120 -0.315 0.000 0.245 24 V C 2.131 178.154 176.094 -0.118 0.000 1.045 24 V CA 1.129 63.368 62.300 -0.102 0.000 1.024 24 V CB -0.418 31.398 31.823 -0.013 0.000 0.651 24 V HN 0.296 nan 8.190 nan 0.000 0.449 25 L N 0.513 121.682 121.223 -0.090 0.000 2.042 25 L HA -0.158 3.994 4.340 -0.315 0.000 0.210 25 L C 2.622 179.416 176.870 -0.127 0.000 1.076 25 L CA 2.388 57.179 54.840 -0.082 0.000 0.749 25 L CB -1.741 40.285 42.059 -0.055 0.000 0.893 25 L HN 0.340 nan 8.230 nan 0.000 0.432 26 A N -0.968 121.739 122.820 -0.189 0.000 1.873 26 A HA -0.205 3.926 4.320 -0.315 0.000 0.215 26 A C 2.521 179.951 177.584 -0.257 0.000 1.186 26 A CA 1.348 53.264 52.037 -0.202 0.000 0.616 26 A CB -0.520 18.373 19.000 -0.177 0.000 0.823 26 A HN 0.311 nan 8.150 nan 0.000 0.442 27 R N -0.102 120.095 120.500 -0.506 0.000 2.117 27 R HA -0.167 3.984 4.340 -0.315 0.000 0.243 27 R C 2.049 178.294 176.300 -0.092 0.000 1.143 27 R CA 1.548 57.478 56.100 -0.284 0.000 0.968 27 R CB -0.416 29.715 30.300 -0.280 0.000 0.863 27 R HN 0.450 nan 8.270 nan 0.000 0.444 28 A N -0.623 122.139 122.820 -0.097 0.000 2.209 28 A HA 0.108 4.239 4.320 -0.315 0.000 0.212 28 A C 1.341 178.889 177.584 -0.060 0.000 1.158 28 A CA 1.152 53.155 52.037 -0.056 0.000 0.742 28 A CB -0.151 18.823 19.000 -0.043 0.000 0.790 28 A HN 0.599 nan 8.150 nan 0.000 0.472 29 G N -2.437 106.322 108.800 -0.069 0.000 2.144 29 G HA2 0.156 3.927 3.960 -0.315 0.000 0.218 29 G HA3 0.156 3.927 3.960 -0.315 0.000 0.218 29 G C 0.324 175.170 174.900 -0.090 0.000 0.988 29 G CA 0.143 45.206 45.100 -0.061 0.000 0.659 29 G HN 1.527 nan 8.290 nan 0.000 0.522 30 A N 0.213 122.969 122.820 -0.106 0.000 2.425 30 A HA 0.579 4.710 4.320 -0.315 0.000 0.249 30 A C 0.699 178.175 177.584 -0.179 0.000 1.084 30 A CA -0.132 51.821 52.037 -0.141 0.000 0.781 30 A CB 0.259 19.188 19.000 -0.118 0.000 1.019 30 A HN 0.383 nan 8.150 nan 0.000 0.490 31 N N 0.669 119.196 118.700 -0.288 0.000 2.416 31 N HA 0.248 4.799 4.740 -0.315 0.000 0.246 31 N C -0.410 174.840 175.510 -0.433 0.000 1.260 31 N CA 0.343 53.116 53.050 -0.462 0.000 0.897 31 N CB 0.535 38.456 38.487 -0.942 0.000 1.110 31 N HN 0.442 nan 8.380 nan 0.000 0.439 32 I N 1.257 121.649 120.570 -0.296 0.000 2.582 32 I HA 0.265 4.246 4.170 -0.315 0.000 0.292 32 I C -0.466 175.689 176.117 0.063 0.000 1.066 32 I CA -0.735 60.503 61.300 -0.104 0.000 1.053 32 I CB 1.790 39.774 38.000 -0.026 0.000 1.241 32 I HN 0.022 nan 8.210 nan 0.000 0.421 33 V N 6.646 126.593 119.914 0.055 0.000 2.334 33 V HA 0.445 4.376 4.120 -0.315 0.000 0.281 33 V C 0.277 176.388 176.094 0.029 0.000 1.016 33 V CA -0.496 61.861 62.300 0.094 0.000 0.832 33 V CB 1.755 33.602 31.823 0.040 0.000 0.999 33 V HN 0.464 nan 8.190 nan 0.000 0.439 34 L N 4.145 125.413 121.223 0.076 0.000 2.416 34 L HA 0.652 4.803 4.340 -0.315 0.000 0.262 34 L C -0.012 176.908 176.870 0.084 0.000 1.093 34 L CA -0.313 54.587 54.840 0.101 0.000 0.801 34 L CB 1.627 43.792 42.059 0.178 0.000 1.191 34 L HN 0.784 nan 8.230 nan 0.000 0.459 35 N N -0.123 118.634 118.700 0.094 0.000 2.484 35 N HA 0.779 5.330 4.740 -0.315 0.000 0.269 35 N C -1.000 174.541 175.510 0.051 0.000 1.237 35 N CA 0.158 53.197 53.050 -0.019 0.000 0.838 35 N CB 2.379 40.808 38.487 -0.097 0.000 1.593 35 N HN 0.860 nan 8.380 nan 0.000 0.485 36 G N 0.070 108.868 108.800 -0.003 0.000 2.347 36 G HA2 0.206 3.977 3.960 -0.315 0.000 0.321 36 G HA3 0.206 3.977 3.960 -0.315 0.000 0.321 36 G C -1.667 173.168 174.900 -0.107 0.000 1.412 36 G CA -1.046 43.966 45.100 -0.146 0.000 0.990 36 G HN 0.337 nan 8.290 nan 0.000 0.637 37 F N 1.072 121.094 119.950 0.119 0.000 2.406 37 F HA 0.670 5.003 4.527 -0.324 0.000 0.327 37 F C 1.417 177.239 175.800 0.035 0.000 1.153 37 F CA 0.970 59.016 58.000 0.077 0.000 1.218 37 F CB 0.943 39.976 39.000 0.055 0.000 1.215 37 F HN 1.873 nan 8.300 nan 0.000 0.570 38 G N 1.087 110.038 108.800 0.252 0.000 2.760 38 G HA2 -0.185 3.586 3.960 -0.315 0.000 0.246 38 G HA3 -0.185 3.586 3.960 -0.315 0.000 0.246 38 G C -1.000 173.915 174.900 0.024 0.000 1.359 38 G CA -0.801 44.363 45.100 0.107 0.000 0.861 38 G HN 0.769 nan 8.290 nan 0.000 0.541 39 D N 1.181 121.576 120.400 -0.009 0.000 2.412 39 D HA 0.322 4.773 4.640 -0.315 0.000 0.257 39 D C -0.033 176.192 176.300 -0.126 0.000 1.217 39 D CA -0.888 53.081 54.000 -0.053 0.000 0.897 39 D CB 1.153 41.934 40.800 -0.031 0.000 1.132 39 D HN 0.189 nan 8.370 nan 0.000 0.493 40 P HA 0.073 nan 4.420 nan 0.000 0.251 40 P C 0.828 178.018 177.300 -0.185 0.000 1.223 40 P CA 0.093 62.961 63.100 -0.387 0.000 0.796 40 P CB 0.416 31.611 31.700 -0.842 0.000 1.068 41 A N 1.704 124.460 122.820 -0.108 0.000 1.877 41 A HA -0.052 4.079 4.320 -0.315 0.000 0.216 41 A C 0.005 177.566 177.584 -0.038 0.000 1.186 41 A CA 1.560 53.563 52.037 -0.056 0.000 0.620 41 A CB -2.060 16.918 19.000 -0.036 0.000 0.822 41 A HN 0.185 nan 8.150 nan 0.000 0.443 42 P HA -0.167 nan 4.420 nan 0.000 0.216 42 P C 1.760 179.050 177.300 -0.016 0.000 1.153 42 P CA 2.089 65.175 63.100 -0.022 0.000 0.858 42 P CB -0.095 31.593 31.700 -0.020 0.000 0.789 43 A N -0.836 121.966 122.820 -0.029 0.000 1.873 43 A HA -0.146 3.985 4.320 -0.315 0.000 0.215 43 A C 2.201 179.792 177.584 0.011 0.000 1.186 43 A CA 1.361 53.393 52.037 -0.008 0.000 0.616 43 A CB -1.640 17.347 19.000 -0.021 0.000 0.823 43 A HN 0.093 nan 8.150 nan 0.000 0.442 44 L N -0.605 120.616 121.223 -0.003 0.000 2.079 44 L HA -0.235 3.916 4.340 -0.315 0.000 0.210 44 L C 3.042 179.926 176.870 0.025 0.000 1.081 44 L CA 1.195 56.049 54.840 0.023 0.000 0.752 44 L CB -0.516 41.554 42.059 0.018 0.000 0.896 44 L HN 0.438 nan 8.230 nan 0.000 0.433 45 A N -0.641 122.184 122.820 0.007 0.000 1.930 45 A HA -0.150 3.981 4.320 -0.315 0.000 0.217 45 A C 2.222 179.806 177.584 0.000 0.000 1.175 45 A CA 1.197 53.234 52.037 0.001 0.000 0.627 45 A CB -0.260 18.735 19.000 -0.009 0.000 0.815 45 A HN 0.340 nan 8.150 nan 0.000 0.443 46 E N 0.152 120.361 120.200 0.015 0.000 2.106 46 E HA -0.142 4.019 4.350 -0.315 0.000 0.192 46 E C 2.001 178.656 176.600 0.092 0.000 0.984 46 E CA 0.889 57.307 56.400 0.029 0.000 0.806 46 E CB -0.365 29.370 29.700 0.057 0.000 0.750 46 E HN 0.564 nan 8.360 nan 0.000 0.458 47 I N 1.111 121.756 120.570 0.124 0.000 2.226 47 I HA -0.191 3.790 4.170 -0.315 0.000 0.245 47 I C 2.364 178.573 176.117 0.153 0.000 1.100 47 I CA 1.117 62.532 61.300 0.192 0.000 1.374 47 I CB -1.519 36.547 38.000 0.111 0.000 1.057 47 I HN -0.060 nan 8.210 nan 0.000 0.413 48 A N 0.516 123.374 122.820 0.063 0.000 2.014 48 A HA -0.122 4.009 4.320 -0.315 0.000 0.218 48 A C 2.382 179.958 177.584 -0.014 0.000 1.163 48 A CA 0.655 52.713 52.037 0.035 0.000 0.652 48 A CB -0.534 18.481 19.000 0.024 0.000 0.808 48 A HN 0.298 nan 8.150 nan 0.000 0.449 49 R N -0.718 119.727 120.500 -0.092 0.000 2.200 49 R HA -0.125 4.026 4.340 -0.315 0.000 0.234 49 R C 1.416 177.553 176.300 -0.272 0.000 1.127 49 R CA 1.354 57.334 56.100 -0.200 0.000 0.989 49 R CB -0.325 29.798 30.300 -0.296 0.000 0.869 49 R HN 0.658 nan 8.270 nan 0.000 0.459 50 H N -1.182 117.890 119.070 0.003 0.000 2.551 50 H HA 0.122 4.488 4.556 -0.316 0.000 0.266 50 H C 1.231 176.558 175.328 -0.002 0.000 0.964 50 H CA 1.012 57.060 56.048 0.000 0.000 1.180 50 H CB 0.608 30.369 29.762 -0.002 0.000 1.408 50 H HN 0.415 nan 8.280 nan 0.000 0.563 51 G N 1.355 110.204 108.800 0.082 0.000 2.204 51 G HA2 -0.237 3.535 3.960 -0.315 0.000 0.244 51 G HA3 -0.237 3.535 3.960 -0.315 0.000 0.244 51 G C 0.323 175.251 174.900 0.048 0.000 1.062 51 G CA 0.434 45.563 45.100 0.049 0.000 0.798 51 G HN 0.490 nan 8.290 nan 0.000 0.496 52 V N -3.990 115.957 119.914 0.056 0.000 3.046 52 V HA 0.881 4.812 4.120 -0.315 0.000 0.316 52 V C 0.346 176.469 176.094 0.048 0.000 1.104 52 V CA -1.769 60.546 62.300 0.025 0.000 1.006 52 V CB 1.719 33.536 31.823 -0.009 0.000 1.058 52 V HN 0.278 nan 8.190 nan 0.000 0.440 53 K N 1.581 122.015 120.400 0.056 0.000 2.185 53 K HA 0.784 4.916 4.320 -0.315 0.000 0.271 53 K C -0.276 176.441 176.600 0.195 0.000 1.013 53 K CA 0.095 56.477 56.287 0.158 0.000 0.943 53 K CB 1.596 34.273 32.500 0.296 0.000 0.998 53 K HN 1.157 nan 8.250 nan 0.000 0.468 54 A N 1.302 124.264 122.820 0.237 0.000 2.549 54 A HA 0.654 4.786 4.320 -0.315 0.000 0.297 54 A C -1.018 176.699 177.584 0.222 0.000 1.061 54 A CA -0.763 51.411 52.037 0.227 0.000 0.690 54 A CB 1.430 20.507 19.000 0.128 0.000 1.287 54 A HN 0.477 nan 8.150 nan 0.000 0.402 55 V N -0.747 119.300 119.914 0.222 0.000 3.078 55 V HA 0.765 4.696 4.120 -0.315 0.000 0.311 55 V C -0.599 175.590 176.094 0.159 0.000 1.138 55 V CA -0.677 61.703 62.300 0.134 0.000 1.007 55 V CB 1.827 33.669 31.823 0.032 0.000 1.045 55 V HN 1.196 nan 8.190 nan 0.000 0.432 56 H N 2.237 121.329 119.070 0.037 0.000 2.572 56 H HA 0.580 4.964 4.556 -0.287 0.000 0.359 56 H C -1.884 173.470 175.328 0.043 0.000 1.134 56 H CA -0.440 55.626 56.048 0.029 0.000 1.187 56 H CB 2.138 31.904 29.762 0.006 0.000 1.597 56 H HN 1.031 nan 8.280 nan 0.000 0.524 57 H N 5.632 124.162 119.070 -0.900 0.000 2.667 57 H HA 0.206 4.746 4.556 -0.028 0.000 0.353 57 H C -2.365 172.429 175.328 -0.890 0.000 1.072 57 H CA -2.005 53.639 56.048 -0.674 0.000 1.214 57 H CB 2.962 32.524 29.762 -0.334 0.000 1.600 57 H HN 0.477 nan 8.280 nan 0.000 0.527 58 P HA 0.063 nan 4.420 nan 0.000 0.249 58 P C 0.144 177.357 177.300 -0.146 0.000 1.229 58 P CA -0.014 62.913 63.100 -0.288 0.000 0.788 58 P CB -0.077 31.576 31.700 -0.079 0.000 1.072 59 A N 1.534 124.396 122.820 0.070 0.000 2.608 59 A HA -0.111 4.020 4.320 -0.315 0.000 0.246 59 A C 0.417 177.982 177.584 -0.031 0.000 0.998 59 A CA 0.483 52.603 52.037 0.138 0.000 0.796 59 A CB -0.678 18.418 19.000 0.160 0.000 0.895 59 A HN 0.110 nan 8.150 nan 0.000 0.508 60 D N 2.637 123.101 120.400 0.107 0.000 2.339 60 D HA 0.201 4.652 4.640 -0.315 0.000 0.256 60 D C 0.858 177.234 176.300 0.126 0.000 1.214 60 D CA -0.146 53.980 54.000 0.210 0.000 0.877 60 D CB 0.374 41.411 40.800 0.395 0.000 1.111 60 D HN 0.436 nan 8.370 nan 0.000 0.478 61 L N 2.943 124.222 121.223 0.094 0.000 2.552 61 L HA -0.061 4.090 4.340 -0.315 0.000 0.227 61 L C 1.995 178.928 176.870 0.104 0.000 1.146 61 L CA 0.422 55.311 54.840 0.082 0.000 0.858 61 L CB -0.354 41.742 42.059 0.062 0.000 0.969 61 L HN 0.399 nan 8.230 nan 0.000 0.451 62 S N -2.559 113.214 115.700 0.121 0.000 2.562 62 S HA -0.048 4.233 4.470 -0.315 0.000 0.221 62 S C 0.666 175.315 174.600 0.082 0.000 0.975 62 S CA -0.151 58.113 58.200 0.107 0.000 0.918 62 S CB -0.101 63.166 63.200 0.112 0.000 0.772 62 S HN 0.269 nan 8.310 nan 0.000 0.531 63 D N 1.311 121.754 120.400 0.073 0.000 2.392 63 D HA 0.340 4.791 4.640 -0.315 0.000 0.228 63 D C 1.192 177.479 176.300 -0.022 0.000 1.074 63 D CA -0.469 53.553 54.000 0.036 0.000 0.838 63 D CB 1.768 42.603 40.800 0.058 0.000 1.067 63 D HN -0.035 nan 8.370 nan 0.000 0.511 64 V N 4.174 124.030 119.914 -0.096 0.000 2.287 64 V HA -0.268 3.664 4.120 -0.315 0.000 0.248 64 V C 2.518 178.518 176.094 -0.157 0.000 1.053 64 V CA 2.238 64.385 62.300 -0.255 0.000 1.027 64 V CB -0.862 30.713 31.823 -0.413 0.000 0.646 64 V HN 0.697 nan 8.190 nan 0.000 0.447 65 A N -0.830 121.941 122.820 -0.081 0.000 1.978 65 A HA -0.288 3.843 4.320 -0.315 0.000 0.220 65 A C 2.212 179.788 177.584 -0.014 0.000 1.170 65 A CA 2.028 54.040 52.037 -0.042 0.000 0.636 65 A CB -0.425 18.566 19.000 -0.015 0.000 0.810 65 A HN 0.674 nan 8.150 nan 0.000 0.448 66 Q N -0.903 118.904 119.800 0.011 0.000 2.137 66 Q HA -0.020 4.131 4.340 -0.315 0.000 0.198 66 Q C 2.145 178.156 176.000 0.018 0.000 0.960 66 Q CA 1.004 56.841 55.803 0.057 0.000 0.847 66 Q CB -0.283 28.515 28.738 0.100 0.000 0.915 66 Q HN 0.754 nan 8.270 nan 0.000 0.448 67 I N 1.526 122.102 120.570 0.010 0.000 2.208 67 I HA -0.270 3.711 4.170 -0.315 0.000 0.245 67 I C 1.413 177.579 176.117 0.080 0.000 1.097 67 I CA 1.845 63.175 61.300 0.051 0.000 1.363 67 I CB -0.399 37.656 38.000 0.090 0.000 1.051 67 I HN 0.245 nan 8.210 nan 0.000 0.413 68 E N 1.363 121.555 120.200 -0.013 0.000 2.085 68 E HA -0.199 3.962 4.350 -0.315 0.000 0.194 68 E C 2.338 178.930 176.600 -0.012 0.000 0.994 68 E CA 1.551 57.946 56.400 -0.008 0.000 0.801 68 E CB -0.256 29.409 29.700 -0.059 0.000 0.743 68 E HN 0.689 nan 8.360 nan 0.000 0.453 69 A N 1.439 124.218 122.820 -0.068 0.000 1.908 69 A HA -0.199 3.932 4.320 -0.315 0.000 0.218 69 A C 2.220 179.545 177.584 -0.432 0.000 1.181 69 A CA 1.367 53.312 52.037 -0.152 0.000 0.627 69 A CB -0.642 18.337 19.000 -0.034 0.000 0.818 69 A HN 0.266 nan 8.150 nan 0.000 0.445 70 L N -1.401 119.465 121.223 -0.595 0.000 2.012 70 L HA -0.130 4.021 4.340 -0.315 0.000 0.210 70 L C 2.183 178.796 176.870 -0.428 0.000 1.073 70 L CA 2.188 56.590 54.840 -0.730 0.000 0.748 70 L CB -0.795 40.998 42.059 -0.444 0.000 0.891 70 L HN 0.317 nan 8.230 nan 0.000 0.431 71 F N 0.129 119.951 119.950 -0.214 0.000 2.186 71 F HA -0.091 4.246 4.527 -0.316 0.000 0.299 71 F C 2.551 178.286 175.800 -0.108 0.000 1.090 71 F CA 1.289 59.214 58.000 -0.125 0.000 1.307 71 F CB -1.177 37.765 39.000 -0.098 0.000 1.019 71 F HN 0.224 nan 8.300 nan 0.000 0.489 72 A N 0.150 122.979 122.820 0.014 0.000 1.940 72 A HA -0.180 3.951 4.320 -0.315 0.000 0.219 72 A C 2.287 179.831 177.584 -0.066 0.000 1.176 72 A CA 1.520 53.543 52.037 -0.023 0.000 0.631 72 A CB -1.020 17.963 19.000 -0.028 0.000 0.814 72 A HN 0.450 nan 8.150 nan 0.000 0.446 73 L N -0.750 120.395 121.223 -0.130 0.000 2.027 73 L HA -0.147 4.004 4.340 -0.315 0.000 0.206 73 L C 2.822 179.614 176.870 -0.129 0.000 1.074 73 L CA 1.728 56.495 54.840 -0.121 0.000 0.745 73 L CB -0.731 41.260 42.059 -0.113 0.000 0.898 73 L HN 0.424 nan 8.230 nan 0.000 0.433 74 A N 0.280 123.022 122.820 -0.131 0.000 1.903 74 A HA -0.345 3.786 4.320 -0.315 0.000 0.219 74 A C 2.058 179.651 177.584 0.015 0.000 1.191 74 A CA 2.292 54.302 52.037 -0.044 0.000 0.638 74 A CB -0.730 18.187 19.000 -0.138 0.000 0.823 74 A HN 0.648 nan 8.150 nan 0.000 0.451 75 E N -0.172 120.030 120.200 0.003 0.000 2.077 75 E HA -0.197 3.964 4.350 -0.315 0.000 0.193 75 E C 2.217 178.809 176.600 -0.013 0.000 0.989 75 E CA 1.621 58.035 56.400 0.023 0.000 0.800 75 E CB -0.284 29.436 29.700 0.033 0.000 0.746 75 E HN 0.548 nan 8.360 nan 0.000 0.452 76 R N 0.041 120.508 120.500 -0.055 0.000 2.075 76 R HA -0.143 4.008 4.340 -0.315 0.000 0.232 76 R C 2.046 178.260 176.300 -0.144 0.000 1.126 76 R CA 1.753 57.806 56.100 -0.079 0.000 0.963 76 R CB -0.193 30.058 30.300 -0.080 0.000 0.858 76 R HN 0.162 nan 8.270 nan 0.000 0.435 77 E N -0.723 119.322 120.200 -0.259 0.000 2.076 77 E HA -0.091 4.070 4.350 -0.315 0.000 0.190 77 E C 0.687 176.943 176.600 -0.574 0.000 0.979 77 E CA 1.363 57.433 56.400 -0.549 0.000 0.807 77 E CB 0.106 29.276 29.700 -0.883 0.000 0.761 77 E HN 0.330 nan 8.360 nan 0.000 0.454 78 F N -2.080 117.859 119.950 -0.018 0.000 2.817 78 F HA 0.400 4.741 4.527 -0.310 0.000 0.333 78 F C 1.306 177.101 175.800 -0.009 0.000 1.085 78 F CA 0.276 58.267 58.000 -0.015 0.000 1.170 78 F CB 1.181 40.168 39.000 -0.022 0.000 1.066 78 F HN 0.138 nan 8.300 nan 0.000 0.564 79 G N 0.472 109.353 108.800 0.134 0.000 2.143 79 G HA2 0.191 3.962 3.960 -0.315 0.000 0.249 79 G HA3 0.191 3.962 3.960 -0.315 0.000 0.249 79 G C 0.651 175.611 174.900 0.100 0.000 0.981 79 G CA 0.206 45.361 45.100 0.092 0.000 0.665 79 G HN 1.242 nan 8.290 nan 0.000 0.528 80 G N -2.800 106.075 108.800 0.125 0.000 2.497 80 G HA2 0.351 4.122 3.960 -0.315 0.000 0.686 80 G HA3 0.351 4.122 3.960 -0.315 0.000 0.686 80 G C -0.610 174.359 174.900 0.115 0.000 1.288 80 G CA -0.049 45.119 45.100 0.114 0.000 0.899 80 G HN 1.456 nan 8.290 nan 0.000 0.608 81 V N 1.560 121.543 119.914 0.115 0.000 2.370 81 V HA 0.383 4.314 4.120 -0.315 0.000 0.279 81 V C 0.481 176.643 176.094 0.112 0.000 1.029 81 V CA -0.053 62.305 62.300 0.096 0.000 0.870 81 V CB 1.532 33.421 31.823 0.110 0.000 0.984 81 V HN 0.778 nan 8.190 nan 0.000 0.451 82 D N 3.855 124.325 120.400 0.117 0.000 2.262 82 D HA 0.176 4.627 4.640 -0.315 0.000 0.212 82 D C 0.372 176.792 176.300 0.201 0.000 0.964 82 D CA 1.149 55.279 54.000 0.216 0.000 0.875 82 D CB 0.982 41.943 40.800 0.268 0.000 0.996 82 D HN 0.407 nan 8.370 nan 0.000 0.497 83 I N 1.725 122.376 120.570 0.134 0.000 2.439 83 I HA 0.159 4.140 4.170 -0.315 0.000 0.283 83 I C -1.140 175.001 176.117 0.040 0.000 1.023 83 I CA -0.779 60.571 61.300 0.082 0.000 1.100 83 I CB 2.435 40.496 38.000 0.102 0.000 1.238 83 I HN -0.202 nan 8.210 nan 0.000 0.445 84 L N 8.697 129.937 121.223 0.028 0.000 2.287 84 L HA 0.576 4.727 4.340 -0.315 0.000 0.287 84 L C -0.764 176.116 176.870 0.018 0.000 1.022 84 L CA -0.388 54.480 54.840 0.046 0.000 0.814 84 L CB 1.541 43.660 42.059 0.101 0.000 1.217 84 L HN 0.298 nan 8.230 nan 0.000 0.420 85 V N 5.593 125.516 119.914 0.016 0.000 2.311 85 V HA 0.408 4.339 4.120 -0.315 0.000 0.275 85 V C -0.137 175.968 176.094 0.019 0.000 1.022 85 V CA -0.728 61.576 62.300 0.008 0.000 0.830 85 V CB 0.889 32.715 31.823 0.005 0.000 1.012 85 V HN 0.703 nan 8.190 nan 0.000 0.452 86 N N 4.223 122.933 118.700 0.018 0.000 2.482 86 N HA 0.118 4.669 4.740 -0.315 0.000 0.242 86 N C 0.657 176.175 175.510 0.013 0.000 1.100 86 N CA 0.063 53.127 53.050 0.024 0.000 0.946 86 N CB 1.144 39.643 38.487 0.019 0.000 1.227 86 N HN 0.756 nan 8.380 nan 0.000 0.508 87 N N 1.615 120.328 118.700 0.021 0.000 2.516 87 N HA 0.053 4.604 4.740 -0.315 0.000 0.197 87 N C 0.097 175.628 175.510 0.036 0.000 1.064 87 N CA -0.169 52.896 53.050 0.025 0.000 0.866 87 N CB 0.254 38.757 38.487 0.026 0.000 1.255 87 N HN 0.419 nan 8.380 nan 0.000 0.447 88 A N 0.246 123.087 122.820 0.035 0.000 2.580 88 A HA 0.462 4.593 4.320 -0.315 0.000 0.244 88 A C 0.522 178.149 177.584 0.072 0.000 1.045 88 A CA 0.648 52.713 52.037 0.047 0.000 0.761 88 A CB -0.653 18.365 19.000 0.030 0.000 0.962 88 A HN 0.410 nan 8.150 nan 0.000 0.512 89 G N 1.220 110.083 108.800 0.104 0.000 2.542 89 G HA2 0.574 4.345 3.960 -0.315 0.000 0.311 89 G HA3 0.574 4.345 3.960 -0.315 0.000 0.311 89 G C -0.941 174.066 174.900 0.178 0.000 1.298 89 G CA -0.404 44.791 45.100 0.158 0.000 0.973 89 G HN 0.567 nan 8.290 nan 0.000 0.487 90 I N 0.367 121.066 120.570 0.214 0.000 2.689 90 I HA 0.553 4.534 4.170 -0.315 0.000 0.299 90 I C -0.862 175.385 176.117 0.217 0.000 1.059 90 I CA -0.839 60.571 61.300 0.183 0.000 1.055 90 I CB 2.420 40.513 38.000 0.156 0.000 1.243 90 I HN 0.575 nan 8.210 nan 0.000 0.425 91 Q N 5.036 124.901 119.800 0.107 0.000 2.397 91 Q HA 0.472 4.623 4.340 -0.315 0.000 0.275 91 Q C -1.661 174.400 176.000 0.102 0.000 1.090 91 Q CA -0.433 55.377 55.803 0.011 0.000 0.809 91 Q CB 1.665 30.274 28.738 -0.214 0.000 1.362 91 Q HN 0.628 nan 8.270 nan 0.000 0.431 92 H N 2.382 121.453 119.070 0.001 0.000 3.042 92 H HA 0.474 4.841 4.556 -0.315 0.000 0.345 92 H C -1.704 173.521 175.328 -0.171 0.000 1.052 92 H CA -0.365 55.611 56.048 -0.121 0.000 1.311 92 H CB 1.374 31.001 29.762 -0.225 0.000 1.810 92 H HN 0.491 nan 8.280 nan 0.000 0.505 93 V N 3.976 123.617 119.914 -0.454 0.000 2.347 93 V HA 0.728 4.659 4.120 -0.315 0.000 0.280 93 V C -0.046 175.879 176.094 -0.281 0.000 1.021 93 V CA -0.205 61.954 62.300 -0.235 0.000 0.847 93 V CB 0.711 32.451 31.823 -0.137 0.000 0.990 93 V HN 0.846 nan 8.190 nan 0.000 0.444 94 A N 6.577 129.343 122.820 -0.090 0.000 2.604 94 A HA 0.900 5.031 4.320 -0.315 0.000 0.295 94 A C -3.215 174.479 177.584 0.183 0.000 1.067 94 A CA -1.468 50.569 52.037 -0.002 0.000 0.683 94 A CB 1.891 20.853 19.000 -0.064 0.000 1.281 94 A HN 0.574 nan 8.150 nan 0.000 0.407 95 P HA 0.150 nan 4.420 nan 0.000 0.269 95 P C 1.219 178.662 177.300 0.239 0.000 1.215 95 P CA -0.134 63.063 63.100 0.162 0.000 0.780 95 P CB 0.758 32.518 31.700 0.099 0.000 0.898 96 V N 2.512 122.545 119.914 0.199 0.000 2.282 96 V HA -0.237 3.694 4.120 -0.315 0.000 0.249 96 V C 1.804 177.980 176.094 0.137 0.000 1.057 96 V CA 2.411 64.811 62.300 0.166 0.000 1.032 96 V CB -0.994 30.855 31.823 0.043 0.000 0.645 96 V HN 0.730 nan 8.190 nan 0.000 0.447 97 E N -0.313 119.940 120.200 0.088 0.000 2.526 97 E HA -0.172 3.989 4.350 -0.315 0.000 0.198 97 E C 1.202 177.855 176.600 0.088 0.000 1.091 97 E CA 0.797 57.233 56.400 0.061 0.000 0.880 97 E CB -0.108 29.611 29.700 0.030 0.000 0.873 97 E HN 0.849 nan 8.360 nan 0.000 0.527 98 Q N -0.190 119.695 119.800 0.141 0.000 2.127 98 Q HA 0.229 4.380 4.340 -0.315 0.000 0.222 98 Q C -0.606 175.498 176.000 0.173 0.000 0.794 98 Q CA -0.407 55.471 55.803 0.124 0.000 1.010 98 Q CB 0.392 29.183 28.738 0.088 0.000 1.170 98 Q HN 0.121 nan 8.270 nan 0.000 0.479 99 F N 3.819 123.820 119.950 0.086 0.000 2.502 99 F HA 0.204 4.541 4.527 -0.316 0.000 0.371 99 F C -1.912 173.930 175.800 0.070 0.000 1.083 99 F CA -2.179 55.895 58.000 0.124 0.000 1.174 99 F CB 0.739 39.833 39.000 0.157 0.000 1.096 99 F HN -0.089 nan 8.300 nan 0.000 0.545 100 P HA -0.117 nan 4.420 nan 0.000 0.260 100 P C 0.542 177.978 177.300 0.227 0.000 1.172 100 P CA 0.006 63.143 63.100 0.061 0.000 0.760 100 P CB 0.424 32.039 31.700 -0.141 0.000 0.773 101 L N 3.537 124.860 121.223 0.167 0.000 2.081 101 L HA -0.205 3.946 4.340 -0.315 0.000 0.212 101 L C 2.184 179.181 176.870 0.211 0.000 1.080 101 L CA 1.831 56.779 54.840 0.180 0.000 0.754 101 L CB -1.445 40.669 42.059 0.090 0.000 0.893 101 L HN 0.551 nan 8.230 nan 0.000 0.433 102 E N -0.511 119.765 120.200 0.127 0.000 2.107 102 E HA -0.194 3.967 4.350 -0.315 0.000 0.191 102 E C 2.147 178.810 176.600 0.106 0.000 0.982 102 E CA 1.550 58.006 56.400 0.094 0.000 0.809 102 E CB 0.045 29.767 29.700 0.037 0.000 0.756 102 E HN 0.518 nan 8.360 nan 0.000 0.459 103 S N 0.327 116.082 115.700 0.093 0.000 2.425 103 S HA -0.099 4.182 4.470 -0.315 0.000 0.225 103 S C 1.924 176.717 174.600 0.321 0.000 1.024 103 S CA 0.378 58.623 58.200 0.075 0.000 0.951 103 S CB -0.910 62.112 63.200 -0.296 0.000 0.796 103 S HN 0.593 nan 8.310 nan 0.000 0.498 104 W N 2.858 124.347 121.300 0.315 0.000 2.317 104 W HA -0.190 4.283 4.660 -0.312 0.000 0.318 104 W C 0.981 177.552 176.519 0.086 0.000 1.227 104 W CA 2.091 59.535 57.345 0.165 0.000 1.269 104 W CB -0.767 28.701 29.460 0.013 0.000 1.155 104 W HN 0.318 nan 8.180 nan 0.000 0.484 105 D N 0.229 120.758 120.400 0.215 0.000 2.144 105 D HA -0.190 4.261 4.640 -0.315 0.000 0.199 105 D C 2.004 178.303 176.300 -0.001 0.000 0.984 105 D CA 1.944 56.000 54.000 0.093 0.000 0.834 105 D CB -0.389 40.507 40.800 0.160 0.000 0.955 105 D HN 0.237 nan 8.370 nan 0.000 0.465 106 K N 0.385 120.807 120.400 0.037 0.000 2.103 106 K HA -0.022 4.110 4.320 -0.315 0.000 0.204 106 K C 2.144 178.753 176.600 0.014 0.000 1.052 106 K CA 0.570 56.880 56.287 0.038 0.000 0.945 106 K CB -0.073 32.462 32.500 0.058 0.000 0.722 106 K HN 0.024 nan 8.250 nan 0.000 0.443 107 I N 1.086 121.654 120.570 -0.003 0.000 2.179 107 I HA -0.286 3.696 4.170 -0.315 0.000 0.242 107 I C 1.984 178.010 176.117 -0.151 0.000 1.088 107 I CA 0.734 62.022 61.300 -0.021 0.000 1.357 107 I CB -0.217 37.816 38.000 0.055 0.000 1.051 107 I HN 0.183 nan 8.210 nan 0.000 0.409 108 I N 1.057 121.433 120.570 -0.324 0.000 2.163 108 I HA -0.296 3.685 4.170 -0.315 0.000 0.243 108 I C 2.860 178.891 176.117 -0.143 0.000 1.085 108 I CA 1.830 62.924 61.300 -0.343 0.000 1.347 108 I CB -1.648 36.055 38.000 -0.495 0.000 1.044 108 I HN 0.204 nan 8.210 nan 0.000 0.408 109 A N 0.706 123.484 122.820 -0.070 0.000 1.883 109 A HA -0.198 3.934 4.320 -0.315 0.000 0.217 109 A C 2.386 179.997 177.584 0.045 0.000 1.186 109 A CA 1.504 53.551 52.037 0.018 0.000 0.624 109 A CB -0.807 18.223 19.000 0.050 0.000 0.822 109 A HN 0.387 nan 8.150 nan 0.000 0.444 110 L N -0.396 120.849 121.223 0.037 0.000 2.102 110 L HA -0.031 4.120 4.340 -0.315 0.000 0.202 110 L C 1.607 178.495 176.870 0.030 0.000 1.076 110 L CA 1.666 56.542 54.840 0.059 0.000 0.761 110 L CB -0.927 41.183 42.059 0.085 0.000 0.921 110 L HN 0.450 nan 8.230 nan 0.000 0.444 111 N N -0.598 118.094 118.700 -0.012 0.000 2.424 111 N HA -0.081 4.470 4.740 -0.315 0.000 0.178 111 N C 1.479 176.936 175.510 -0.088 0.000 1.060 111 N CA 0.703 53.719 53.050 -0.057 0.000 0.901 111 N CB 0.964 39.379 38.487 -0.120 0.000 0.979 111 N HN 0.262 nan 8.380 nan 0.000 0.451 112 L N -0.470 120.704 121.223 -0.081 0.000 2.738 112 L HA 0.285 4.436 4.340 -0.315 0.000 0.175 112 L C 1.885 178.733 176.870 -0.036 0.000 1.125 112 L CA 1.017 55.808 54.840 -0.082 0.000 0.857 112 L CB -0.591 41.392 42.059 -0.127 0.000 1.300 112 L HN -0.251 nan 8.230 nan 0.000 0.499 113 S N 0.525 116.213 115.700 -0.020 0.000 2.423 113 S HA -0.030 4.251 4.470 -0.315 0.000 0.231 113 S C 1.997 176.638 174.600 0.067 0.000 1.014 113 S CA 1.027 59.233 58.200 0.009 0.000 0.965 113 S CB -0.472 62.758 63.200 0.050 0.000 0.785 113 S HN 0.607 nan 8.310 nan 0.000 0.495 114 A N 1.162 124.052 122.820 0.117 0.000 1.978 114 A HA -0.070 4.061 4.320 -0.315 0.000 0.220 114 A C 2.258 179.889 177.584 0.080 0.000 1.170 114 A CA 1.465 53.594 52.037 0.152 0.000 0.636 114 A CB -0.796 18.274 19.000 0.116 0.000 0.810 114 A HN 0.369 nan 8.150 nan 0.000 0.448 115 V N -1.042 118.892 119.914 0.034 0.000 2.343 115 V HA -0.240 3.691 4.120 -0.315 0.000 0.247 115 V C 2.268 178.351 176.094 -0.018 0.000 1.051 115 V CA 2.029 64.332 62.300 0.006 0.000 1.036 115 V CB -1.103 30.715 31.823 -0.010 0.000 0.654 115 V HN 0.664 nan 8.190 nan 0.000 0.451 116 F N 1.094 120.937 119.950 -0.178 0.000 2.095 116 F HA -0.234 4.106 4.527 -0.312 0.000 0.298 116 F C 2.554 178.199 175.800 -0.259 0.000 1.104 116 F CA 2.091 59.941 58.000 -0.251 0.000 1.232 116 F CB -0.625 38.162 39.000 -0.355 0.000 0.987 116 F HN 0.253 nan 8.300 nan 0.000 0.475 117 H N -0.051 118.800 119.070 -0.365 0.000 2.326 117 H HA -0.008 4.362 4.556 -0.310 0.000 0.301 117 H C 2.582 177.609 175.328 -0.501 0.000 1.081 117 H CA 1.215 56.967 56.048 -0.494 0.000 1.334 117 H CB -1.284 28.341 29.762 -0.228 0.000 1.385 117 H HN 0.438 nan 8.280 nan 0.000 0.504 118 G N 0.537 109.219 108.800 -0.195 0.000 2.553 118 G HA2 -0.333 3.438 3.960 -0.315 0.000 0.218 118 G HA3 -0.333 3.438 3.960 -0.315 0.000 0.218 118 G C 1.854 176.502 174.900 -0.421 0.000 1.195 118 G CA 2.081 47.016 45.100 -0.274 0.000 0.779 118 G HN 0.382 nan 8.290 nan 0.000 0.577 119 T N 1.022 115.416 114.554 -0.267 0.000 2.720 119 T HA -0.144 4.017 4.350 -0.315 0.000 0.268 119 T C 2.395 176.916 174.700 -0.298 0.000 1.037 119 T CA 1.676 63.642 62.100 -0.224 0.000 1.144 119 T CB -0.192 68.591 68.868 -0.142 0.000 0.864 119 T HN 0.631 nan 8.240 nan 0.000 0.444 120 R N 1.065 121.303 120.500 -0.437 0.000 2.115 120 R HA 0.104 4.256 4.340 -0.315 0.000 0.226 120 R C 2.225 178.309 176.300 -0.360 0.000 1.100 120 R CA 1.055 56.912 56.100 -0.405 0.000 0.980 120 R CB -0.671 29.266 30.300 -0.604 0.000 0.875 120 R HN 0.333 nan 8.270 nan 0.000 0.445 121 L N 0.679 121.595 121.223 -0.511 0.000 2.156 121 L HA 0.064 4.215 4.340 -0.315 0.000 0.208 121 L C 2.677 179.316 176.870 -0.384 0.000 1.095 121 L CA 1.068 55.577 54.840 -0.551 0.000 0.770 121 L CB -0.324 41.176 42.059 -0.932 0.000 0.914 121 L HN 0.361 nan 8.230 nan 0.000 0.439 122 A N -0.432 122.183 122.820 -0.341 0.000 1.984 122 A HA -0.070 4.061 4.320 -0.315 0.000 0.214 122 A C 2.086 179.645 177.584 -0.041 0.000 1.173 122 A CA 0.541 52.563 52.037 -0.025 0.000 0.673 122 A CB -0.295 18.771 19.000 0.110 0.000 0.830 122 A HN 0.274 nan 8.150 nan 0.000 0.453 123 L N 0.515 121.678 121.223 -0.100 0.000 2.093 123 L HA 0.049 4.200 4.340 -0.315 0.000 0.208 123 L C -0.961 175.877 176.870 -0.054 0.000 1.085 123 L CA 1.831 56.625 54.840 -0.077 0.000 0.755 123 L CB -1.036 40.967 42.059 -0.094 0.000 0.904 123 L HN 0.127 nan 8.230 nan 0.000 0.435 124 P HA -0.105 nan 4.420 nan 0.000 0.215 124 P C 1.627 178.921 177.300 -0.010 0.000 1.153 124 P CA 1.800 64.879 63.100 -0.034 0.000 0.853 124 P CB -0.362 31.314 31.700 -0.040 0.000 0.788 125 G N -0.955 107.848 108.800 0.005 0.000 2.403 125 G HA2 -0.209 3.562 3.960 -0.315 0.000 0.216 125 G HA3 -0.209 3.562 3.960 -0.315 0.000 0.216 125 G C 1.461 176.385 174.900 0.040 0.000 1.154 125 G CA 0.739 45.858 45.100 0.031 0.000 0.784 125 G HN 0.192 nan 8.290 nan 0.000 0.538 126 M N 0.114 119.731 119.600 0.030 0.000 2.086 126 M HA -0.036 4.255 4.480 -0.315 0.000 0.261 126 M C 2.771 179.077 176.300 0.010 0.000 1.067 126 M CA 1.400 56.715 55.300 0.025 0.000 1.116 126 M CB -0.264 32.322 32.600 -0.023 0.000 1.348 126 M HN 0.123 nan 8.290 nan 0.000 0.407 127 R N 0.386 120.880 120.500 -0.010 0.000 2.070 127 R HA -0.054 4.097 4.340 -0.315 0.000 0.233 127 R C 2.447 178.752 176.300 0.009 0.000 1.137 127 R CA 1.460 57.554 56.100 -0.011 0.000 0.945 127 R CB -0.843 29.444 30.300 -0.022 0.000 0.845 127 R HN 0.379 nan 8.270 nan 0.000 0.430 128 A N 1.663 124.491 122.820 0.013 0.000 1.927 128 A HA -0.229 3.902 4.320 -0.315 0.000 0.220 128 A C 1.976 179.581 177.584 0.035 0.000 1.185 128 A CA 1.703 53.752 52.037 0.020 0.000 0.639 128 A CB -0.446 18.566 19.000 0.019 0.000 0.820 128 A HN 0.274 nan 8.150 nan 0.000 0.451 129 R N -1.177 119.355 120.500 0.053 0.000 2.317 129 R HA 0.061 4.212 4.340 -0.315 0.000 0.208 129 R C 0.203 176.567 176.300 0.106 0.000 0.914 129 R CA 0.176 56.322 56.100 0.076 0.000 1.060 129 R CB -0.152 30.207 30.300 0.098 0.000 1.015 129 R HN 0.496 nan 8.270 nan 0.000 0.498 130 N N 0.901 119.651 118.700 0.083 0.000 2.722 130 N HA -0.240 4.311 4.740 -0.315 0.000 0.274 130 N C -1.752 173.864 175.510 0.177 0.000 0.987 130 N CA 0.970 54.069 53.050 0.083 0.000 0.817 130 N CB -0.508 38.012 38.487 0.055 0.000 0.921 130 N HN 0.405 nan 8.380 nan 0.000 0.565 131 W N -0.182 121.104 121.300 -0.023 0.000 4.020 131 W HA 0.551 5.021 4.660 -0.318 0.000 0.293 131 W C -0.394 176.107 176.519 -0.031 0.000 1.236 131 W CA 0.078 57.405 57.345 -0.030 0.000 1.265 131 W CB 0.738 30.179 29.460 -0.031 0.000 1.248 131 W HN 0.342 nan 8.180 nan 0.000 0.501 132 G N 3.795 112.120 108.800 -0.791 0.000 2.601 132 G HA2 0.726 4.497 3.960 -0.315 0.000 0.291 132 G HA3 0.726 4.497 3.960 -0.315 0.000 0.291 132 G C -2.082 172.316 174.900 -0.837 0.000 1.456 132 G CA -1.116 43.613 45.100 -0.617 0.000 0.804 132 G HN 0.184 nan 8.290 nan 0.000 0.499 133 R N 0.046 120.239 120.500 -0.511 0.000 2.538 133 R HA 0.503 4.654 4.340 -0.315 0.000 0.292 133 R C -1.167 175.024 176.300 -0.183 0.000 1.008 133 R CA -0.691 55.186 56.100 -0.372 0.000 0.896 133 R CB 1.663 31.779 30.300 -0.307 0.000 1.187 133 R HN 0.522 nan 8.270 nan 0.000 0.440 134 I N 4.381 124.854 120.570 -0.162 0.000 2.406 134 I HA 0.468 4.449 4.170 -0.315 0.000 0.290 134 I C -0.297 175.755 176.117 -0.107 0.000 0.999 134 I CA -0.765 60.474 61.300 -0.102 0.000 1.124 134 I CB 1.612 39.556 38.000 -0.092 0.000 1.289 134 I HN 0.389 nan 8.210 nan 0.000 0.441 135 I N 5.879 126.404 120.570 -0.075 0.000 2.439 135 I HA 0.279 4.260 4.170 -0.315 0.000 0.285 135 I C -0.543 175.542 176.117 -0.053 0.000 1.021 135 I CA -0.170 61.083 61.300 -0.079 0.000 1.091 135 I CB 1.414 39.374 38.000 -0.066 0.000 1.242 135 I HN 0.490 nan 8.210 nan 0.000 0.439 136 N N 6.874 125.535 118.700 -0.065 0.000 2.422 136 N HA 0.419 4.970 4.740 -0.315 0.000 0.266 136 N C -0.817 174.667 175.510 -0.045 0.000 1.007 136 N CA -0.703 52.317 53.050 -0.050 0.000 0.941 136 N CB 1.335 39.785 38.487 -0.061 0.000 1.115 136 N HN 0.354 nan 8.380 nan 0.000 0.492 137 I N 2.672 123.226 120.570 -0.025 0.000 2.294 137 I HA 0.189 4.170 4.170 -0.315 0.000 0.295 137 I C 0.942 177.039 176.117 -0.033 0.000 1.098 137 I CA 0.040 61.331 61.300 -0.015 0.000 1.277 137 I CB -0.342 37.664 38.000 0.011 0.000 1.434 137 I HN 0.609 nan 8.210 nan 0.000 0.498 138 A N 5.318 128.103 122.820 -0.058 0.000 3.770 138 A HA 0.781 4.912 4.320 -0.315 0.000 0.186 138 A C 0.489 178.017 177.584 -0.093 0.000 1.796 138 A CA 0.121 52.096 52.037 -0.103 0.000 1.822 138 A CB 0.650 19.579 19.000 -0.119 0.000 1.392 138 A HN 0.616 nan 8.150 nan 0.000 0.461 139 S N -3.606 112.020 115.700 -0.123 0.000 2.645 139 S HA 0.282 4.564 4.470 -0.315 0.000 0.268 139 S C 0.600 175.048 174.600 -0.253 0.000 1.110 139 S CA 0.210 58.330 58.200 -0.133 0.000 0.823 139 S CB 0.471 63.671 63.200 -0.000 0.000 1.091 139 S HN 1.787 nan 8.310 nan 0.000 0.466 140 V N 0.865 120.495 119.914 -0.473 0.000 2.568 140 V HA -0.042 3.889 4.120 -0.315 0.000 0.253 140 V C 1.933 177.714 176.094 -0.522 0.000 1.072 140 V CA 2.003 63.906 62.300 -0.663 0.000 1.084 140 V CB -1.367 29.618 31.823 -1.397 0.000 0.676 140 V HN 0.896 nan 8.190 nan 0.000 0.469 141 H N 1.267 120.167 119.070 -0.283 0.000 2.567 141 H HA 0.137 4.504 4.556 -0.315 0.000 0.276 141 H C 2.228 177.519 175.328 -0.061 0.000 1.016 141 H CA 1.021 57.033 56.048 -0.060 0.000 1.186 141 H CB -0.277 29.549 29.762 0.108 0.000 1.351 141 H HN 0.616 nan 8.280 nan 0.000 0.605 142 G N -0.317 108.384 108.800 -0.164 0.000 2.813 142 G HA2 0.056 3.827 3.960 -0.315 0.000 0.209 142 G HA3 0.056 3.827 3.960 -0.315 0.000 0.209 142 G C 1.487 175.852 174.900 -0.891 0.000 1.150 142 G CA 0.007 44.852 45.100 -0.426 0.000 0.785 142 G HN 0.284 nan 8.290 nan 0.000 0.535 143 L N -0.513 120.402 121.223 -0.513 0.000 2.624 143 L HA 0.308 4.459 4.340 -0.315 0.000 0.222 143 L C 0.622 177.501 176.870 0.015 0.000 1.046 143 L CA 0.103 54.764 54.840 -0.298 0.000 0.872 143 L CB 0.580 42.545 42.059 -0.157 0.000 1.190 143 L HN 0.094 nan 8.230 nan 0.000 0.487 144 V N -3.205 116.795 119.914 0.143 0.000 3.074 144 V HA 0.908 4.839 4.120 -0.315 0.000 0.314 144 V C 0.064 176.409 176.094 0.419 0.000 1.117 144 V CA -0.588 61.882 62.300 0.283 0.000 1.014 144 V CB 1.119 33.093 31.823 0.252 0.000 1.057 144 V HN 0.013 nan 8.190 nan 0.000 0.438 145 G N 0.451 109.450 108.800 0.332 0.000 2.502 145 G HA2 0.653 4.425 3.960 -0.315 0.000 0.305 145 G HA3 0.653 4.425 3.960 -0.315 0.000 0.305 145 G C -0.536 174.596 174.900 0.387 0.000 1.190 145 G CA -0.464 44.822 45.100 0.310 0.000 0.933 145 G HN 1.076 nan 8.290 nan 0.000 0.503 146 S N -1.373 114.493 115.700 0.277 0.000 2.556 146 S HA 0.582 4.863 4.470 -0.315 0.000 0.271 146 S C 0.052 174.729 174.600 0.128 0.000 1.135 146 S CA -0.629 57.722 58.200 0.252 0.000 0.858 146 S CB 1.692 65.098 63.200 0.344 0.000 1.114 146 S HN 1.080 nan 8.310 nan 0.000 0.468 147 T N -0.476 114.151 114.554 0.121 0.000 2.932 147 T HA 0.489 4.650 4.350 -0.315 0.000 0.312 147 T C 1.365 176.123 174.700 0.096 0.000 1.071 147 T CA 0.468 62.628 62.100 0.099 0.000 1.128 147 T CB 0.416 69.336 68.868 0.086 0.000 0.984 147 T HN 1.700 nan 8.240 nan 0.000 0.549 148 G N 1.973 110.846 108.800 0.121 0.000 2.176 148 G HA2 -0.260 3.511 3.960 -0.315 0.000 0.253 148 G HA3 -0.260 3.511 3.960 -0.315 0.000 0.253 148 G C 0.380 175.418 174.900 0.230 0.000 0.979 148 G CA 0.329 45.518 45.100 0.148 0.000 0.641 148 G HN 0.797 nan 8.290 nan 0.000 0.530 149 K N 0.204 120.716 120.400 0.186 0.000 2.758 149 K HA 0.618 4.749 4.320 -0.315 0.000 0.208 149 K C 2.053 178.761 176.600 0.181 0.000 1.091 149 K CA 0.331 56.731 56.287 0.188 0.000 1.059 149 K CB 0.536 33.008 32.500 -0.047 0.000 0.801 149 K HN 0.347 nan 8.250 nan 0.000 0.470 150 A N 1.306 124.223 122.820 0.161 0.000 1.873 150 A HA -0.243 3.888 4.320 -0.315 0.000 0.218 150 A C 2.303 179.876 177.584 -0.018 0.000 1.193 150 A CA 2.378 54.425 52.037 0.016 0.000 0.629 150 A CB -0.490 18.463 19.000 -0.079 0.000 0.826 150 A HN 0.413 nan 8.150 nan 0.000 0.447 151 A N -2.057 120.607 122.820 -0.260 0.000 1.902 151 A HA -0.106 4.025 4.320 -0.315 0.000 0.217 151 A C 2.198 179.692 177.584 -0.151 0.000 1.181 151 A CA 1.687 53.517 52.037 -0.345 0.000 0.623 151 A CB -0.797 18.019 19.000 -0.307 0.000 0.818 151 A HN 0.729 nan 8.150 nan 0.000 0.443 152 Y N 0.261 120.531 120.300 -0.050 0.000 2.200 152 Y HA -0.142 4.218 4.550 -0.316 0.000 0.290 152 Y C 2.401 178.280 175.900 -0.035 0.000 1.137 152 Y CA 1.828 59.905 58.100 -0.038 0.000 1.163 152 Y CB -0.091 38.370 38.460 0.001 0.000 0.988 152 Y HN 0.078 nan 8.280 nan 0.000 0.518 153 V N 0.280 120.248 119.914 0.091 0.000 2.295 153 V HA -0.357 3.575 4.120 -0.315 0.000 0.246 153 V C 2.617 178.736 176.094 0.042 0.000 1.049 153 V CA 1.815 64.174 62.300 0.098 0.000 1.024 153 V CB -1.521 30.355 31.823 0.088 0.000 0.648 153 V HN 0.563 nan 8.190 nan 0.000 0.447 154 A N -0.002 122.788 122.820 -0.049 0.000 1.877 154 A HA -0.146 3.985 4.320 -0.315 0.000 0.216 154 A C 2.437 179.959 177.584 -0.104 0.000 1.186 154 A CA 2.262 54.259 52.037 -0.066 0.000 0.620 154 A CB -0.862 18.135 19.000 -0.006 0.000 0.822 154 A HN 0.577 nan 8.150 nan 0.000 0.443 155 A N -0.511 122.177 122.820 -0.221 0.000 1.877 155 A HA -0.139 3.992 4.320 -0.315 0.000 0.216 155 A C 2.071 179.539 177.584 -0.193 0.000 1.186 155 A CA 1.841 53.734 52.037 -0.241 0.000 0.620 155 A CB -0.330 18.489 19.000 -0.302 0.000 0.822 155 A HN 0.341 nan 8.150 nan 0.000 0.443 156 K N -0.843 119.412 120.400 -0.241 0.000 2.155 156 K HA -0.063 4.068 4.320 -0.315 0.000 0.203 156 K C 1.767 178.297 176.600 -0.117 0.000 1.052 156 K CA 1.440 57.587 56.287 -0.232 0.000 0.948 156 K CB -0.581 31.709 32.500 -0.350 0.000 0.728 156 K HN 0.698 nan 8.250 nan 0.000 0.448 157 H N 0.011 119.008 119.070 -0.122 0.000 2.357 157 H HA -0.037 4.330 4.556 -0.315 0.000 0.301 157 H C 2.087 177.371 175.328 -0.074 0.000 1.082 157 H CA 1.871 57.875 56.048 -0.073 0.000 1.342 157 H CB -0.402 29.336 29.762 -0.040 0.000 1.389 157 H HN 0.341 nan 8.280 nan 0.000 0.511 158 G N -0.122 108.702 108.800 0.041 0.000 2.469 158 G HA2 -0.255 3.516 3.960 -0.315 0.000 0.219 158 G HA3 -0.255 3.516 3.960 -0.315 0.000 0.219 158 G C 1.821 176.691 174.900 -0.049 0.000 1.150 158 G CA 1.291 46.380 45.100 -0.019 0.000 0.763 158 G HN 0.305 nan 8.290 nan 0.000 0.561 159 V N 0.385 120.255 119.914 -0.074 0.000 2.332 159 V HA -0.176 3.755 4.120 -0.315 0.000 0.248 159 V C 3.011 179.058 176.094 -0.079 0.000 1.055 159 V CA 1.536 63.788 62.300 -0.080 0.000 1.038 159 V CB -0.384 31.378 31.823 -0.101 0.000 0.651 159 V HN 0.259 nan 8.190 nan 0.000 0.450 160 V N 0.704 120.562 119.914 -0.093 0.000 2.427 160 V HA -0.141 3.790 4.120 -0.315 0.000 0.248 160 V C 2.515 178.570 176.094 -0.066 0.000 1.051 160 V CA 2.076 64.317 62.300 -0.098 0.000 1.048 160 V CB -1.117 30.619 31.823 -0.145 0.000 0.666 160 V HN 0.616 nan 8.190 nan 0.000 0.456 161 G N -0.329 108.443 108.800 -0.046 0.000 2.394 161 G HA2 -0.205 3.566 3.960 -0.315 0.000 0.214 161 G HA3 -0.205 3.566 3.960 -0.315 0.000 0.214 161 G C 1.536 176.413 174.900 -0.037 0.000 1.176 161 G CA 0.882 45.963 45.100 -0.032 0.000 0.786 161 G HN 0.394 nan 8.290 nan 0.000 0.533 162 L N 1.379 122.577 121.223 -0.041 0.000 2.010 162 L HA -0.170 3.981 4.340 -0.315 0.000 0.219 162 L C 2.893 179.738 176.870 -0.042 0.000 1.077 162 L CA 2.840 57.657 54.840 -0.038 0.000 0.773 162 L CB -1.179 40.861 42.059 -0.032 0.000 0.892 162 L HN 0.240 nan 8.230 nan 0.000 0.436 163 T N -0.511 114.010 114.554 -0.055 0.000 2.720 163 T HA -0.238 3.923 4.350 -0.315 0.000 0.268 163 T C 1.859 176.520 174.700 -0.065 0.000 1.037 163 T CA 1.874 63.933 62.100 -0.069 0.000 1.144 163 T CB -0.215 68.603 68.868 -0.084 0.000 0.864 163 T HN 0.398 nan 8.240 nan 0.000 0.444 164 K N 0.445 120.813 120.400 -0.054 0.000 2.032 164 K HA -0.061 4.070 4.320 -0.315 0.000 0.209 164 K C 2.358 178.933 176.600 -0.041 0.000 1.048 164 K CA 1.068 57.328 56.287 -0.045 0.000 0.927 164 K CB -0.504 31.976 32.500 -0.032 0.000 0.712 164 K HN 0.148 nan 8.250 nan 0.000 0.441 165 V N 1.095 120.987 119.914 -0.036 0.000 2.295 165 V HA -0.239 3.692 4.120 -0.315 0.000 0.246 165 V C 2.296 178.369 176.094 -0.035 0.000 1.049 165 V CA 1.634 63.915 62.300 -0.031 0.000 1.024 165 V CB -0.365 31.442 31.823 -0.026 0.000 0.648 165 V HN 0.096 nan 8.190 nan 0.000 0.447 166 V N 0.868 120.758 119.914 -0.040 0.000 2.295 166 V HA -0.162 3.769 4.120 -0.315 0.000 0.246 166 V C 2.709 178.764 176.094 -0.065 0.000 1.049 166 V CA 2.076 64.346 62.300 -0.050 0.000 1.024 166 V CB -1.683 30.107 31.823 -0.056 0.000 0.648 166 V HN 0.595 nan 8.190 nan 0.000 0.447 167 G N 0.413 109.169 108.800 -0.073 0.000 2.574 167 G HA2 -0.300 3.471 3.960 -0.315 0.000 0.220 167 G HA3 -0.300 3.471 3.960 -0.315 0.000 0.220 167 G C 1.576 176.439 174.900 -0.063 0.000 1.173 167 G CA 1.594 46.646 45.100 -0.079 0.000 0.772 167 G HN 0.482 nan 8.290 nan 0.000 0.585 168 L N -0.173 121.021 121.223 -0.048 0.000 2.056 168 L HA -0.020 4.131 4.340 -0.315 0.000 0.207 168 L C 2.865 179.713 176.870 -0.038 0.000 1.078 168 L CA 1.295 56.112 54.840 -0.037 0.000 0.749 168 L CB -0.461 41.581 42.059 -0.028 0.000 0.901 168 L HN 0.278 nan 8.230 nan 0.000 0.433 169 E N -0.455 119.722 120.200 -0.039 0.000 2.204 169 E HA -0.152 4.009 4.350 -0.315 0.000 0.194 169 E C 1.665 178.239 176.600 -0.044 0.000 0.989 169 E CA 1.611 57.989 56.400 -0.036 0.000 0.824 169 E CB 0.041 29.721 29.700 -0.032 0.000 0.756 169 E HN 0.561 nan 8.360 nan 0.000 0.477 170 T N -2.852 111.668 114.554 -0.057 0.000 3.092 170 T HA 0.409 4.570 4.350 -0.315 0.000 0.258 170 T C 1.673 176.331 174.700 -0.070 0.000 1.031 170 T CA 0.261 62.319 62.100 -0.070 0.000 0.925 170 T CB 0.678 69.489 68.868 -0.095 0.000 1.036 170 T HN 0.072 nan 8.240 nan 0.000 0.544 171 A N 2.582 125.369 122.820 -0.056 0.000 1.940 171 A HA -0.041 4.091 4.320 -0.315 0.000 0.219 171 A C 2.388 179.945 177.584 -0.045 0.000 1.176 171 A CA 1.834 53.840 52.037 -0.051 0.000 0.631 171 A CB -1.267 17.710 19.000 -0.037 0.000 0.814 171 A HN 0.685 nan 8.150 nan 0.000 0.446 172 T N -1.634 112.897 114.554 -0.038 0.000 3.324 172 T HA 0.363 4.524 4.350 -0.315 0.000 0.250 172 T C 0.474 175.154 174.700 -0.033 0.000 1.059 172 T CA 0.418 62.500 62.100 -0.030 0.000 0.951 172 T CB -0.739 68.116 68.868 -0.021 0.000 1.030 172 T HN 0.640 nan 8.240 nan 0.000 0.576 173 S N 0.235 115.906 115.700 -0.049 0.000 2.740 173 S HA 0.485 4.766 4.470 -0.315 0.000 0.300 173 S C 0.146 174.699 174.600 -0.078 0.000 1.147 173 S CA -1.049 57.119 58.200 -0.053 0.000 0.871 173 S CB 1.139 64.302 63.200 -0.062 0.000 1.173 173 S HN 0.069 nan 8.310 nan 0.000 0.510 174 N N 0.234 118.882 118.700 -0.086 0.000 2.370 174 N HA 0.171 4.722 4.740 -0.315 0.000 0.198 174 N C -0.445 174.867 175.510 -0.331 0.000 1.156 174 N CA 0.163 53.125 53.050 -0.147 0.000 0.839 174 N CB 0.153 38.616 38.487 -0.040 0.000 0.989 174 N HN 0.381 nan 8.380 nan 0.000 0.468 175 V N 1.426 121.184 119.914 -0.261 0.000 2.432 175 V HA 0.268 4.199 4.120 -0.315 0.000 0.275 175 V C 0.742 176.676 176.094 -0.267 0.000 1.043 175 V CA -0.564 61.550 62.300 -0.310 0.000 0.925 175 V CB 1.206 32.907 31.823 -0.203 0.000 0.985 175 V HN 0.212 nan 8.190 nan 0.000 0.466 176 T N 1.532 115.895 114.554 -0.318 0.000 2.932 176 T HA 0.626 4.787 4.350 -0.315 0.000 0.289 176 T C -0.670 173.900 174.700 -0.218 0.000 1.039 176 T CA -0.757 61.196 62.100 -0.244 0.000 1.024 176 T CB 1.743 70.460 68.868 -0.251 0.000 1.090 176 T HN 0.765 nan 8.240 nan 0.000 0.496 177 C N 3.530 122.722 119.300 -0.180 0.000 2.446 177 C HA 0.768 5.039 4.460 -0.315 0.000 0.329 177 C C -1.106 173.781 174.990 -0.170 0.000 1.166 177 C CA -0.428 58.494 59.018 -0.159 0.000 1.341 177 C CB -0.291 27.376 27.740 -0.121 0.000 1.970 177 C HN 0.991 nan 8.230 nan 0.000 0.452 178 N N 2.560 121.146 118.700 -0.190 0.000 2.697 178 N HA 0.794 5.346 4.740 -0.315 0.000 0.272 178 N C -1.196 174.204 175.510 -0.184 0.000 1.381 178 N CA -0.430 52.482 53.050 -0.230 0.000 0.797 178 N CB 2.215 40.477 38.487 -0.375 0.000 1.523 178 N HN 0.863 nan 8.380 nan 0.000 0.518 179 A N 0.613 123.323 122.820 -0.184 0.000 2.365 179 A HA 0.755 4.886 4.320 -0.315 0.000 0.318 179 A C -0.680 176.844 177.584 -0.101 0.000 1.091 179 A CA -0.554 51.410 52.037 -0.122 0.000 0.763 179 A CB 0.731 19.671 19.000 -0.100 0.000 1.248 179 A HN 0.567 nan 8.150 nan 0.000 0.442 180 I N 0.750 121.289 120.570 -0.052 0.000 2.412 180 I HA 0.306 4.287 4.170 -0.315 0.000 0.296 180 I C -0.690 175.423 176.117 -0.006 0.000 0.987 180 I CA -0.424 60.881 61.300 0.009 0.000 1.180 180 I CB 1.838 39.864 38.000 0.042 0.000 1.340 180 I HN 0.573 nan 8.210 nan 0.000 0.455 181 C N 7.143 126.444 119.300 0.002 0.000 2.439 181 C HA 0.365 4.636 4.460 -0.315 0.000 0.298 181 C C -2.249 172.701 174.990 -0.067 0.000 1.094 181 C CA -1.601 57.381 59.018 -0.059 0.000 1.609 181 C CB -0.723 26.960 27.740 -0.094 0.000 1.723 181 C HN 0.433 nan 8.230 nan 0.000 0.423 182 P HA 0.309 nan 4.420 nan 0.000 0.277 182 P C 0.429 177.647 177.300 -0.137 0.000 1.240 182 P CA 0.621 63.709 63.100 -0.020 0.000 0.798 182 P CB 1.189 32.916 31.700 0.045 0.000 0.979 183 G N 0.713 109.476 108.800 -0.062 0.000 2.928 183 G HA2 0.140 3.911 3.960 -0.315 0.000 0.163 183 G HA3 0.140 3.911 3.960 -0.315 0.000 0.163 183 G C -1.025 173.953 174.900 0.130 0.000 1.573 183 G CA -0.733 44.296 45.100 -0.118 0.000 1.084 183 G HN 0.413 nan 8.290 nan 0.000 0.569 184 W N 0.145 121.642 121.300 0.329 0.000 2.381 184 W HA 0.428 4.899 4.660 -0.315 0.000 0.321 184 W C -0.198 176.573 176.519 0.420 0.000 1.407 184 W CA -0.284 57.290 57.345 0.381 0.000 1.274 184 W CB 0.692 30.378 29.460 0.377 0.000 1.310 184 W HN 0.011 nan 8.180 nan 0.000 0.551 185 V N 6.183 126.455 119.914 0.597 0.000 2.435 185 V HA 0.155 4.087 4.120 -0.315 0.000 0.290 185 V C -0.120 176.112 176.094 0.230 0.000 1.030 185 V CA -1.239 61.294 62.300 0.388 0.000 0.881 185 V CB 1.422 33.366 31.823 0.201 0.000 0.983 185 V HN 0.243 nan 8.190 nan 0.000 0.445 186 L N 6.501 127.714 121.223 -0.016 0.000 2.536 186 L HA 0.285 4.436 4.340 -0.315 0.000 0.282 186 L C 0.801 177.563 176.870 -0.179 0.000 1.174 186 L CA 0.733 55.306 54.840 -0.446 0.000 0.989 186 L CB -0.120 41.640 42.059 -0.498 0.000 1.311 186 L HN 0.947 nan 8.230 nan 0.000 0.455 187 T N 2.384 116.868 114.554 -0.118 0.000 2.934 187 T HA 0.487 4.648 4.350 -0.315 0.000 0.283 187 T C -1.584 173.080 174.700 -0.061 0.000 1.005 187 T CA -1.716 60.355 62.100 -0.047 0.000 1.041 187 T CB 1.208 70.084 68.868 0.014 0.000 1.042 187 T HN 0.356 nan 8.240 nan 0.000 0.505 188 P HA -0.190 nan 4.420 nan 0.000 0.218 188 P C 1.676 178.967 177.300 -0.016 0.000 1.154 188 P CA 0.836 63.921 63.100 -0.024 0.000 0.872 188 P CB 0.002 31.698 31.700 -0.006 0.000 0.790 189 L N -0.370 120.856 121.223 0.004 0.000 2.017 189 L HA -0.119 4.033 4.340 -0.315 0.000 0.208 189 L C 2.513 179.397 176.870 0.024 0.000 1.073 189 L CA 1.679 56.531 54.840 0.021 0.000 0.745 189 L CB -1.022 41.061 42.059 0.039 0.000 0.894 189 L HN -0.233 nan 8.230 nan 0.000 0.432 190 V N -0.802 119.123 119.914 0.019 0.000 2.626 190 V HA -0.261 3.671 4.120 -0.315 0.000 0.252 190 V C 2.466 178.524 176.094 -0.061 0.000 1.067 190 V CA 1.652 63.962 62.300 0.015 0.000 1.081 190 V CB -0.303 31.544 31.823 0.040 0.000 0.686 190 V HN 0.565 nan 8.190 nan 0.000 0.468 191 Q N -0.413 119.334 119.800 -0.089 0.000 2.230 191 Q HA -0.117 4.034 4.340 -0.315 0.000 0.202 191 Q C 2.260 178.240 176.000 -0.033 0.000 0.963 191 Q CA 1.142 56.896 55.803 -0.080 0.000 0.866 191 Q CB 0.040 28.729 28.738 -0.081 0.000 0.931 191 Q HN 0.424 nan 8.270 nan 0.000 0.452 192 K N -0.048 120.343 120.400 -0.015 0.000 2.148 192 K HA -0.146 3.985 4.320 -0.315 0.000 0.204 192 K C 1.981 178.586 176.600 0.008 0.000 1.050 192 K CA 1.069 57.355 56.287 -0.001 0.000 0.942 192 K CB 0.024 32.528 32.500 0.006 0.000 0.724 192 K HN 0.382 nan 8.250 nan 0.000 0.446 193 Q N 0.487 120.299 119.800 0.019 0.000 2.030 193 Q HA -0.103 4.048 4.340 -0.315 0.000 0.204 193 Q C 2.184 178.196 176.000 0.019 0.000 0.986 193 Q CA 1.382 57.203 55.803 0.032 0.000 0.843 193 Q CB -0.029 28.747 28.738 0.062 0.000 0.904 193 Q HN 0.280 nan 8.270 nan 0.000 0.420 194 I N 0.499 121.075 120.570 0.009 0.000 2.286 194 I HA -0.208 3.773 4.170 -0.315 0.000 0.245 194 I C 1.220 177.337 176.117 0.000 0.000 1.104 194 I CA 0.911 62.215 61.300 0.007 0.000 1.397 194 I CB -0.331 37.671 38.000 0.005 0.000 1.072 194 I HN 0.152 nan 8.210 nan 0.000 0.417 195 D N 0.836 121.233 120.400 -0.005 0.000 2.348 195 D HA -0.119 4.332 4.640 -0.315 0.000 0.216 195 D C 1.465 177.763 176.300 -0.002 0.000 0.970 195 D CA 0.856 54.852 54.000 -0.006 0.000 0.889 195 D CB -0.170 40.624 40.800 -0.009 0.000 0.912 195 D HN 0.269 nan 8.370 nan 0.000 0.524 196 D N -0.285 120.116 120.400 0.001 0.000 2.249 196 D HA -0.014 4.437 4.640 -0.315 0.000 0.205 196 D C 1.270 177.572 176.300 0.003 0.000 0.962 196 D CA 0.318 54.320 54.000 0.003 0.000 0.860 196 D CB 0.232 41.036 40.800 0.007 0.000 0.955 196 D HN 0.093 nan 8.370 nan 0.000 0.505 201 G N 0.304 109.100 108.800 -0.005 0.000 3.942 201 G HA2 0.131 3.902 3.960 -0.315 0.000 0.219 201 G HA3 0.131 3.902 3.960 -0.315 0.000 0.219 201 G C 0.469 175.363 174.900 -0.009 0.000 0.869 201 G CA 0.343 45.439 45.100 -0.007 0.000 0.851 201 G HN 0.479 nan 8.290 nan 0.000 0.560 202 G N -0.212 108.582 108.800 -0.010 0.000 2.489 202 G HA2 0.423 4.194 3.960 -0.315 0.000 0.271 202 G HA3 0.423 4.194 3.960 -0.315 0.000 0.271 202 G C -0.978 173.910 174.900 -0.021 0.000 1.427 202 G CA 0.192 45.283 45.100 -0.015 0.000 1.057 202 G HN 0.117 nan 8.290 nan 0.000 0.532 203 D N -0.006 120.377 120.400 -0.029 0.000 2.392 203 D HA 0.251 4.702 4.640 -0.315 0.000 0.228 203 D C -1.258 175.011 176.300 -0.053 0.000 1.074 203 D CA -1.685 52.289 54.000 -0.042 0.000 0.838 203 D CB 2.199 42.969 40.800 -0.050 0.000 1.067 203 D HN -0.038 nan 8.370 nan 0.000 0.511 204 P HA -0.178 nan 4.420 nan 0.000 0.216 204 P C 1.609 178.870 177.300 -0.065 0.000 1.150 204 P CA 0.508 63.587 63.100 -0.036 0.000 0.843 204 P CB 0.551 32.236 31.700 -0.025 0.000 0.787 205 L N 0.818 121.969 121.223 -0.119 0.000 2.023 205 L HA -0.136 4.015 4.340 -0.315 0.000 0.205 205 L C 2.526 179.171 176.870 -0.375 0.000 1.073 205 L CA 2.172 56.861 54.840 -0.253 0.000 0.745 205 L CB -1.565 40.334 42.059 -0.267 0.000 0.900 205 L HN -0.074 nan 8.230 nan 0.000 0.435 206 Q N -0.738 118.921 119.800 -0.234 0.000 2.472 206 Q HA 0.128 4.279 4.340 -0.315 0.000 0.208 206 Q C 1.720 177.690 176.000 -0.050 0.000 0.958 206 Q CA 1.063 56.773 55.803 -0.154 0.000 0.932 206 Q CB -0.378 28.305 28.738 -0.091 0.000 1.007 206 Q HN 0.452 nan 8.270 nan 0.000 0.508 207 A N 0.846 123.635 122.820 -0.052 0.000 1.930 207 A HA -0.184 3.948 4.320 -0.315 0.000 0.215 207 A C 2.119 179.691 177.584 -0.021 0.000 1.176 207 A CA 1.189 53.211 52.037 -0.025 0.000 0.632 207 A CB -0.527 18.462 19.000 -0.017 0.000 0.819 207 A HN 0.567 nan 8.150 nan 0.000 0.445 208 Q N -0.919 118.882 119.800 0.002 0.000 2.050 208 Q HA -0.273 3.878 4.340 -0.315 0.000 0.202 208 Q C 1.918 177.904 176.000 -0.024 0.000 0.980 208 Q CA 1.961 57.775 55.803 0.018 0.000 0.840 208 Q CB -0.313 28.493 28.738 0.113 0.000 0.898 208 Q HN 0.714 nan 8.270 nan 0.000 0.424 209 H N 1.093 120.068 119.070 -0.157 0.000 2.289 209 H HA -0.144 4.223 4.556 -0.315 0.000 0.296 209 H C 1.745 176.979 175.328 -0.157 0.000 1.091 209 H CA 1.804 57.758 56.048 -0.155 0.000 1.274 209 H CB -0.342 29.360 29.762 -0.100 0.000 1.364 209 H HN 0.437 nan 8.280 nan 0.000 0.490 210 D N -0.226 120.178 120.400 0.007 0.000 2.144 210 D HA -0.097 4.354 4.640 -0.315 0.000 0.200 210 D C 2.381 178.621 176.300 -0.099 0.000 0.978 210 D CA 0.387 54.362 54.000 -0.041 0.000 0.833 210 D CB -0.365 40.423 40.800 -0.021 0.000 0.961 210 D HN 0.174 nan 8.370 nan 0.000 0.470 211 L N 0.579 121.705 121.223 -0.162 0.000 2.017 211 L HA -0.105 4.046 4.340 -0.315 0.000 0.208 211 L C 2.205 178.804 176.870 -0.452 0.000 1.073 211 L CA 1.375 56.035 54.840 -0.299 0.000 0.745 211 L CB -0.217 41.584 42.059 -0.429 0.000 0.894 211 L HN -0.007 nan 8.230 nan 0.000 0.432 212 L N -1.588 119.327 121.223 -0.512 0.000 2.375 212 L HA 0.058 4.209 4.340 -0.315 0.000 0.215 212 L C 2.582 179.289 176.870 -0.272 0.000 1.108 212 L CA 0.581 55.109 54.840 -0.518 0.000 0.830 212 L CB -0.900 40.794 42.059 -0.608 0.000 0.959 212 L HN 0.285 nan 8.230 nan 0.000 0.457 213 A N 0.831 123.520 122.820 -0.219 0.000 1.915 213 A HA -0.317 3.814 4.320 -0.315 0.000 0.220 213 A C 2.283 179.774 177.584 -0.155 0.000 1.198 213 A CA 2.422 54.354 52.037 -0.175 0.000 0.647 213 A CB -0.569 18.358 19.000 -0.122 0.000 0.825 213 A HN 0.517 nan 8.150 nan 0.000 0.456 214 E N -1.231 118.890 120.200 -0.132 0.000 2.107 214 E HA -0.174 3.987 4.350 -0.315 0.000 0.191 214 E C 1.446 177.900 176.600 -0.244 0.000 0.982 214 E CA 1.205 57.524 56.400 -0.135 0.000 0.809 214 E CB 0.047 29.702 29.700 -0.074 0.000 0.756 214 E HN 0.431 nan 8.360 nan 0.000 0.459 215 K N -0.361 119.825 120.400 -0.357 0.000 2.399 215 K HA 0.099 4.230 4.320 -0.315 0.000 0.196 215 K C 0.339 176.510 176.600 -0.715 0.000 1.117 215 K CA 0.164 55.931 56.287 -0.867 0.000 0.965 215 K CB 0.846 32.447 32.500 -1.498 0.000 0.983 215 K HN 0.032 nan 8.250 nan 0.000 0.531 216 Q N 1.416 121.048 119.800 -0.279 0.000 2.674 216 Q HA 0.209 4.360 4.340 -0.315 0.000 0.249 216 Q C -2.284 173.659 176.000 -0.095 0.000 1.011 216 Q CA -1.813 53.966 55.803 -0.039 0.000 0.734 216 Q CB 1.564 30.412 28.738 0.182 0.000 1.201 216 Q HN -0.183 nan 8.270 nan 0.000 0.498 217 P HA -0.191 nan 4.420 nan 0.000 0.221 217 P C 1.049 178.282 177.300 -0.111 0.000 1.145 217 P CA 1.336 64.375 63.100 -0.102 0.000 0.795 217 P CB 0.231 31.891 31.700 -0.066 0.000 0.775 218 S N -0.196 115.456 115.700 -0.080 0.000 2.447 218 S HA -0.123 4.158 4.470 -0.315 0.000 0.233 218 S C 1.278 175.779 174.600 -0.165 0.000 1.006 218 S CA 0.659 58.805 58.200 -0.090 0.000 0.957 218 S CB -1.443 61.736 63.200 -0.035 0.000 0.773 218 S HN 0.138 nan 8.310 nan 0.000 0.507 219 L N -0.677 120.398 121.223 -0.246 0.000 4.001 219 L HA -0.215 3.936 4.340 -0.315 0.000 0.413 219 L C 0.250 176.936 176.870 -0.307 0.000 1.185 219 L CA 0.295 54.900 54.840 -0.392 0.000 0.963 219 L CB -2.748 38.878 42.059 -0.722 0.000 1.976 219 L HN 0.614 nan 8.230 nan 0.000 0.939 220 A N -0.800 121.880 122.820 -0.234 0.000 2.435 220 A HA 0.823 4.954 4.320 -0.315 0.000 0.304 220 A C -0.487 176.999 177.584 -0.163 0.000 1.064 220 A CA -0.454 51.492 52.037 -0.151 0.000 0.727 220 A CB 0.845 19.846 19.000 0.003 0.000 1.284 220 A HN 0.065 nan 8.150 nan 0.000 0.415 221 F N 1.100 121.115 119.950 0.109 0.000 2.429 221 F HA 0.348 4.687 4.527 -0.314 0.000 0.348 221 F C 0.829 176.744 175.800 0.191 0.000 1.109 221 F CA 0.004 58.096 58.000 0.153 0.000 1.232 221 F CB 1.158 40.224 39.000 0.111 0.000 1.157 221 F HN 0.300 nan 8.300 nan 0.000 0.564 222 V N 1.963 122.132 119.914 0.425 0.000 2.655 222 V HA 0.128 4.059 4.120 -0.315 0.000 0.300 222 V C 0.426 176.649 176.094 0.214 0.000 1.044 222 V CA -0.443 62.090 62.300 0.389 0.000 1.095 222 V CB 0.703 32.719 31.823 0.322 0.000 0.952 222 V HN 0.868 nan 8.190 nan 0.000 0.485 223 T N 2.592 117.074 114.554 -0.121 0.000 2.928 223 T HA 0.399 4.561 4.350 -0.315 0.000 0.284 223 T C -1.861 172.766 174.700 -0.122 0.000 1.008 223 T CA -2.140 59.811 62.100 -0.249 0.000 1.057 223 T CB 1.859 70.423 68.868 -0.506 0.000 1.018 223 T HN 0.394 nan 8.240 nan 0.000 0.493 224 P HA -0.087 nan 4.420 nan 0.000 0.217 224 P C 1.041 178.348 177.300 0.012 0.000 1.148 224 P CA 1.021 64.123 63.100 0.003 0.000 0.828 224 P CB 0.116 31.817 31.700 0.001 0.000 0.783 225 E N -2.115 118.067 120.200 -0.030 0.000 2.107 225 E HA -0.164 3.997 4.350 -0.315 0.000 0.191 225 E C 1.967 178.629 176.600 0.104 0.000 0.982 225 E CA 0.998 57.407 56.400 0.016 0.000 0.809 225 E CB -0.905 28.793 29.700 -0.004 0.000 0.756 225 E HN 0.403 nan 8.360 nan 0.000 0.459 226 H N 0.355 119.467 119.070 0.070 0.000 2.319 226 H HA -0.080 4.288 4.556 -0.315 0.000 0.299 226 H C 2.150 177.524 175.328 0.077 0.000 1.092 226 H CA 1.126 57.218 56.048 0.073 0.000 1.302 226 H CB -0.629 29.181 29.762 0.080 0.000 1.373 226 H HN 0.149 nan 8.280 nan 0.000 0.497 227 L N -0.365 120.981 121.223 0.206 0.000 2.046 227 L HA -0.092 4.059 4.340 -0.315 0.000 0.208 227 L C 2.769 179.707 176.870 0.115 0.000 1.077 227 L CA 1.237 56.163 54.840 0.143 0.000 0.747 227 L CB -0.801 41.325 42.059 0.110 0.000 0.896 227 L HN 0.324 nan 8.230 nan 0.000 0.432 228 G N -0.640 108.217 108.800 0.095 0.000 2.408 228 G HA2 -0.192 3.579 3.960 -0.315 0.000 0.217 228 G HA3 -0.192 3.579 3.960 -0.315 0.000 0.217 228 G C 1.461 176.415 174.900 0.090 0.000 1.150 228 G CA 0.244 45.387 45.100 0.071 0.000 0.776 228 G HN 0.276 nan 8.290 nan 0.000 0.542 229 E N 0.199 120.468 120.200 0.115 0.000 2.153 229 E HA -0.037 4.124 4.350 -0.315 0.000 0.194 229 E C 2.427 179.131 176.600 0.173 0.000 0.988 229 E CA 0.282 56.760 56.400 0.131 0.000 0.811 229 E CB -0.245 29.534 29.700 0.131 0.000 0.746 229 E HN 0.412 nan 8.360 nan 0.000 0.466 230 L N 0.673 122.003 121.223 0.178 0.000 2.072 230 L HA -0.124 4.027 4.340 -0.315 0.000 0.205 230 L C 2.383 179.392 176.870 0.231 0.000 1.079 230 L CA 0.703 55.684 54.840 0.236 0.000 0.752 230 L CB -0.181 42.004 42.059 0.209 0.000 0.906 230 L HN -0.026 nan 8.230 nan 0.000 0.436 231 V N 0.445 120.443 119.914 0.141 0.000 2.250 231 V HA -0.368 3.564 4.120 -0.315 0.000 0.250 231 V C 2.513 178.661 176.094 0.091 0.000 1.060 231 V CA 2.175 64.528 62.300 0.088 0.000 1.030 231 V CB -0.681 31.175 31.823 0.055 0.000 0.643 231 V HN 0.447 nan 8.190 nan 0.000 0.445 232 L N -0.313 120.972 121.223 0.103 0.000 2.012 232 L HA -0.196 3.955 4.340 -0.315 0.000 0.210 232 L C 2.203 179.136 176.870 0.105 0.000 1.073 232 L CA 2.166 57.059 54.840 0.089 0.000 0.748 232 L CB -0.929 41.179 42.059 0.081 0.000 0.891 232 L HN 0.346 nan 8.230 nan 0.000 0.431 233 F N -0.121 119.872 119.950 0.072 0.000 2.085 233 F HA -0.312 4.026 4.527 -0.315 0.000 0.299 233 F C 2.102 177.947 175.800 0.075 0.000 1.096 233 F CA 2.162 60.217 58.000 0.091 0.000 1.227 233 F CB -0.422 38.660 39.000 0.138 0.000 0.983 233 F HN 0.094 nan 8.300 nan 0.000 0.482 234 L N -0.998 120.217 121.223 -0.014 0.000 2.201 234 L HA -0.249 3.902 4.340 -0.315 0.000 0.212 234 L C 2.356 179.118 176.870 -0.181 0.000 1.105 234 L CA 0.915 55.669 54.840 -0.145 0.000 0.775 234 L CB -0.772 41.238 42.059 -0.081 0.000 0.913 234 L HN 0.284 nan 8.230 nan 0.000 0.440 235 C N -0.458 118.796 119.300 -0.077 0.000 2.472 235 C HA -0.011 4.260 4.460 -0.315 0.000 0.278 235 C C 1.931 176.966 174.990 0.074 0.000 1.447 235 C CA 0.007 59.051 59.018 0.043 0.000 1.773 235 C CB -1.273 26.541 27.740 0.123 0.000 1.793 235 C HN 0.562 nan 8.230 nan 0.000 0.544 236 S N 0.286 115.917 115.700 -0.114 0.000 2.655 236 S HA 0.170 4.451 4.470 -0.315 0.000 0.265 236 S C 0.856 175.417 174.600 -0.064 0.000 1.240 236 S CA -0.300 57.846 58.200 -0.090 0.000 0.986 236 S CB 0.679 63.767 63.200 -0.187 0.000 0.985 236 S HN 0.513 nan 8.310 nan 0.000 0.562 237 E N 0.636 120.828 120.200 -0.013 0.000 2.171 237 E HA -0.210 3.951 4.350 -0.315 0.000 0.197 237 E C 2.036 178.609 176.600 -0.045 0.000 0.997 237 E CA 1.283 57.689 56.400 0.009 0.000 0.810 237 E CB -0.606 29.108 29.700 0.022 0.000 0.738 237 E HN 0.807 nan 8.360 nan 0.000 0.467 238 A N 0.192 122.944 122.820 -0.113 0.000 2.070 238 A HA -0.052 4.079 4.320 -0.315 0.000 0.220 238 A C 2.155 179.642 177.584 -0.160 0.000 1.159 238 A CA 1.363 53.341 52.037 -0.098 0.000 0.656 238 A CB -0.507 18.468 19.000 -0.042 0.000 0.800 238 A HN 0.382 nan 8.150 nan 0.000 0.453 239 G N -0.369 108.224 108.800 -0.346 0.000 3.141 239 G HA2 0.151 3.922 3.960 -0.315 0.000 0.218 239 G HA3 0.151 3.922 3.960 -0.315 0.000 0.218 239 G C 1.489 176.307 174.900 -0.138 0.000 1.170 239 G CA 0.937 45.889 45.100 -0.246 0.000 0.769 239 G HN 0.714 nan 8.290 nan 0.000 0.546 240 S N 0.027 115.674 115.700 -0.089 0.000 2.419 240 S HA -0.108 4.173 4.470 -0.315 0.000 0.235 240 S C 1.680 176.243 174.600 -0.062 0.000 1.019 240 S CA 1.044 59.203 58.200 -0.070 0.000 0.982 240 S CB -0.001 63.189 63.200 -0.017 0.000 0.789 240 S HN 0.253 nan 8.310 nan 0.000 0.490 241 Q N 0.571 120.356 119.800 -0.024 0.000 2.155 241 Q HA 0.428 4.579 4.340 -0.315 0.000 0.220 241 Q C -0.715 175.291 176.000 0.010 0.000 0.819 241 Q CA -0.070 55.729 55.803 -0.007 0.000 1.032 241 Q CB 1.055 29.806 28.738 0.022 0.000 1.151 241 Q HN 0.428 nan 8.270 nan 0.000 0.487 242 V N 2.404 122.307 119.914 -0.018 0.000 2.408 242 V HA 0.358 4.289 4.120 -0.315 0.000 0.267 242 V C 0.137 176.152 176.094 -0.131 0.000 1.047 242 V CA -0.056 62.215 62.300 -0.048 0.000 0.937 242 V CB 0.540 32.268 31.823 -0.157 0.000 0.999 242 V HN 0.136 nan 8.190 nan 0.000 0.472 243 R N 3.467 123.906 120.500 -0.102 0.000 2.518 243 R HA 0.524 4.676 4.340 -0.315 0.000 0.287 243 R C 0.602 176.848 176.300 -0.090 0.000 1.135 243 R CA -0.327 55.708 56.100 -0.107 0.000 0.967 243 R CB 1.786 32.040 30.300 -0.077 0.000 1.212 243 R HN 0.923 nan 8.270 nan 0.000 0.422 244 G N 1.250 109.981 108.800 -0.114 0.000 2.176 244 G HA2 -0.276 3.495 3.960 -0.315 0.000 0.252 244 G HA3 -0.276 3.495 3.960 -0.315 0.000 0.252 244 G C 0.053 174.900 174.900 -0.090 0.000 1.024 244 G CA 0.331 45.376 45.100 -0.091 0.000 0.755 244 G HN 0.810 nan 8.290 nan 0.000 0.507 245 A N -0.674 122.056 122.820 -0.151 0.000 2.269 245 A HA 1.005 5.136 4.320 -0.315 0.000 0.319 245 A C 0.485 177.976 177.584 -0.155 0.000 1.110 245 A CA 0.342 52.299 52.037 -0.133 0.000 0.847 245 A CB 1.550 20.429 19.000 -0.202 0.000 1.161 245 A HN 2.080 nan 8.150 nan 0.000 0.497 246 A N 0.977 123.792 122.820 -0.009 0.000 2.646 246 A HA 0.554 4.686 4.320 -0.315 0.000 0.312 246 A C -1.490 176.216 177.584 0.202 0.000 1.245 246 A CA -0.310 51.733 52.037 0.010 0.000 0.755 246 A CB 0.096 19.084 19.000 -0.020 0.000 1.132 246 A HN 0.637 nan 8.150 nan 0.000 0.458 247 W N 3.160 124.440 121.300 -0.035 0.000 2.361 247 W HA 0.374 4.846 4.660 -0.313 0.000 0.309 247 W C 0.089 176.583 176.519 -0.041 0.000 1.122 247 W CA -1.302 56.024 57.345 -0.031 0.000 1.208 247 W CB 0.879 30.330 29.460 -0.015 0.000 1.246 247 W HN 0.746 nan 8.180 nan 0.000 0.490 248 N N 1.662 120.456 118.700 0.155 0.000 2.479 248 N HA 0.416 4.967 4.740 -0.315 0.000 0.285 248 N C -1.295 174.246 175.510 0.052 0.000 1.075 248 N CA -0.453 52.631 53.050 0.056 0.000 0.967 248 N CB 1.998 40.486 38.487 0.001 0.000 1.137 248 N HN 0.106 nan 8.380 nan 0.000 0.472 249 V N 2.126 122.072 119.914 0.052 0.000 2.327 249 V HA 0.218 4.149 4.120 -0.315 0.000 0.272 249 V C -0.575 175.571 176.094 0.085 0.000 1.019 249 V CA -0.587 61.753 62.300 0.068 0.000 0.814 249 V CB 0.577 32.460 31.823 0.100 0.000 1.040 249 V HN 0.931 nan 8.190 nan 0.000 0.440 250 D N 2.225 122.684 120.400 0.098 0.000 2.672 250 D HA 0.134 4.585 4.640 -0.315 0.000 0.287 250 D C 1.176 177.608 176.300 0.221 0.000 1.559 250 D CA 0.279 54.374 54.000 0.158 0.000 0.796 250 D CB 0.203 41.062 40.800 0.098 0.000 1.181 250 D HN 0.710 nan 8.370 nan 0.000 0.458 251 G N 0.559 109.446 108.800 0.145 0.000 2.361 251 G HA2 -0.009 3.762 3.960 -0.315 0.000 0.294 251 G HA3 -0.009 3.762 3.960 -0.315 0.000 0.294 251 G C 1.285 176.238 174.900 0.089 0.000 1.004 251 G CA 0.957 46.119 45.100 0.103 0.000 0.870 251 G HN 1.538 nan 8.290 nan 0.000 0.510 252 G N -2.345 106.516 108.800 0.102 0.000 2.157 252 G HA2 -0.332 3.439 3.960 -0.315 0.000 0.239 252 G HA3 -0.332 3.439 3.960 -0.315 0.000 0.239 252 G C 1.232 176.230 174.900 0.163 0.000 0.982 252 G CA 0.888 46.042 45.100 0.091 0.000 0.650 252 G HN 1.052 nan 8.290 nan 0.000 0.527 253 W N 0.765 122.069 121.300 0.006 0.000 2.302 253 W HA -0.055 4.417 4.660 -0.314 0.000 0.320 253 W C 2.100 178.616 176.519 -0.005 0.000 1.241 253 W CA 2.056 59.404 57.345 0.005 0.000 1.264 253 W CB -0.696 28.761 29.460 -0.005 0.000 1.154 253 W HN 0.325 nan 8.180 nan 0.000 0.483 254 L N 0.491 121.909 121.223 0.326 0.000 2.395 254 L HA -0.067 4.084 4.340 -0.315 0.000 0.218 254 L C 2.611 179.558 176.870 0.128 0.000 1.130 254 L CA 0.763 55.726 54.840 0.204 0.000 0.826 254 L CB -1.040 41.069 42.059 0.083 0.000 0.941 254 L HN -0.089 nan 8.230 nan 0.000 0.451 255 A N 0.101 122.983 122.820 0.103 0.000 2.015 255 A HA -0.120 4.011 4.320 -0.315 0.000 0.219 255 A C 1.289 178.899 177.584 0.044 0.000 1.163 255 A CA 0.652 52.721 52.037 0.054 0.000 0.646 255 A CB -0.290 18.730 19.000 0.034 0.000 0.806 255 A HN 0.561 nan 8.150 nan 0.000 0.448 256 Q N 0.000 119.831 119.800 0.051 0.000 2.315 256 Q HA 0.000 4.151 4.340 -0.315 0.000 0.214 256 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 256 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 256 Q HN 0.000 nan 8.270 nan 0.000 0.481