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 2qq3_1_J DATA FIRST_RESID 3 DATA SEQUENCE EFVSIAARQE GAVGIIELAR PDVLNALSRQ MVAEIVAAVE AFDRNEKVRV DATA SEQUENCE IVLTGRGRAF AAGADIQEMA KDDPIRLEWL NQFADWDRLS IVKTPMIAAV DATA SEQUENCE NGLALGGGFE LALSCDLIVA SSAAEFGFPE VNLGVMPGAG GTQRLTKLIG DATA SEQUENCE PKRALEWLWT GARMSAKEAE QLGIVNRVVS PELLMEETMR LAGRLAEQPP DATA SEQUENCE LALRLIKEAV QKAVDYPLYE GMQFERKNFY LLFASEDQKE GMAAFLEKRK DATA SEQUENCE PRFQGK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.555 176.600 -0.075 0.000 1.382 3 E CA 0.000 56.307 56.400 -0.156 0.000 0.976 3 E CB 0.000 29.503 29.700 -0.329 0.000 0.812 4 F N 2.473 122.401 119.950 -0.037 0.000 2.518 4 F HA 0.089 4.616 4.527 0.001 0.000 0.359 4 F C 1.456 177.237 175.800 -0.031 0.000 1.118 4 F CA 0.055 58.031 58.000 -0.040 0.000 1.287 4 F CB 1.018 39.990 39.000 -0.047 0.000 1.132 4 F HN 0.084 nan 8.300 nan 0.000 0.587 5 V N -1.645 118.378 119.914 0.181 0.000 3.330 5 V HA 0.309 4.430 4.120 0.001 0.000 0.309 5 V C 0.402 176.520 176.094 0.041 0.000 1.481 5 V CA 0.381 62.731 62.300 0.083 0.000 1.068 5 V CB 0.249 32.104 31.823 0.053 0.000 0.935 5 V HN 0.645 nan 8.190 nan 0.000 0.453 6 S N 1.142 116.853 115.700 0.018 0.000 2.649 6 S HA 0.564 5.035 4.470 0.001 0.000 0.246 6 S C 0.330 174.878 174.600 -0.087 0.000 1.057 6 S CA 0.347 58.524 58.200 -0.038 0.000 1.051 6 S CB 0.599 63.767 63.200 -0.054 0.000 1.018 6 S HN 0.768 nan 8.310 nan 0.000 0.569 7 I N -1.918 118.584 120.570 -0.112 0.000 3.191 7 I HA 0.968 5.139 4.170 0.001 0.000 0.313 7 I C -1.632 174.440 176.117 -0.075 0.000 1.193 7 I CA -1.533 59.674 61.300 -0.154 0.000 0.968 7 I CB 2.009 39.821 38.000 -0.314 0.000 1.262 7 I HN -0.070 nan 8.210 nan 0.000 0.456 8 A N 2.268 125.059 122.820 -0.048 0.000 2.398 8 A HA 0.940 5.260 4.320 0.001 0.000 0.301 8 A C -0.869 176.741 177.584 0.042 0.000 1.041 8 A CA -0.327 51.724 52.037 0.023 0.000 0.711 8 A CB 1.516 20.534 19.000 0.029 0.000 1.240 8 A HN 1.324 nan 8.150 nan 0.000 0.420 9 A N 2.459 125.337 122.820 0.097 0.000 2.374 9 A HA 0.984 5.305 4.320 0.001 0.000 0.317 9 A C -0.152 177.564 177.584 0.220 0.000 1.094 9 A CA -0.721 51.428 52.037 0.187 0.000 0.765 9 A CB 1.170 20.271 19.000 0.167 0.000 1.268 9 A HN 1.379 nan 8.150 nan 0.000 0.438 10 R N 1.116 121.777 120.500 0.268 0.000 2.710 10 R HA 0.596 4.936 4.340 0.001 0.000 0.270 10 R C -1.636 174.738 176.300 0.122 0.000 1.021 10 R CA -0.795 55.414 56.100 0.181 0.000 0.889 10 R CB 1.208 31.564 30.300 0.093 0.000 1.243 10 R HN 0.660 nan 8.270 nan 0.000 0.464 11 Q N 0.768 120.616 119.800 0.079 0.000 2.312 11 Q HA 0.282 4.623 4.340 0.001 0.000 0.263 11 Q C -1.297 174.692 176.000 -0.019 0.000 0.995 11 Q CA -0.650 55.142 55.803 -0.018 0.000 0.853 11 Q CB 2.705 31.460 28.738 0.030 0.000 1.300 11 Q HN 0.580 nan 8.270 nan 0.000 0.448 12 E N 1.764 121.932 120.200 -0.053 0.000 2.331 12 E HA 0.406 4.756 4.350 0.001 0.000 0.243 12 E C 0.039 176.617 176.600 -0.037 0.000 0.925 12 E CA 0.077 56.458 56.400 -0.032 0.000 0.760 12 E CB 0.535 30.218 29.700 -0.030 0.000 1.254 12 E HN 0.844 nan 8.360 nan 0.000 0.419 13 G N 3.386 112.173 108.800 -0.022 0.000 2.536 13 G HA2 -0.381 3.580 3.960 0.001 0.000 0.280 13 G HA3 -0.381 3.580 3.960 0.001 0.000 0.280 13 G C 0.577 175.460 174.900 -0.029 0.000 1.152 13 G CA 0.074 45.163 45.100 -0.019 0.000 0.970 13 G HN 0.851 nan 8.290 nan 0.000 0.549 14 A N -0.493 122.306 122.820 -0.035 0.000 2.577 14 A HA 0.659 4.979 4.320 0.001 0.000 0.280 14 A C 0.309 177.843 177.584 -0.083 0.000 1.331 14 A CA 1.020 53.031 52.037 -0.042 0.000 0.935 14 A CB 0.053 19.040 19.000 -0.022 0.000 1.082 14 A HN 1.501 nan 8.150 nan 0.000 0.525 15 V N 0.149 119.995 119.914 -0.114 0.000 2.448 15 V HA 0.637 4.757 4.120 0.001 0.000 0.295 15 V C 0.617 176.522 176.094 -0.315 0.000 1.025 15 V CA -0.423 61.772 62.300 -0.174 0.000 0.859 15 V CB 1.569 33.323 31.823 -0.115 0.000 0.988 15 V HN 0.422 nan 8.190 nan 0.000 0.431 16 G N 4.647 113.109 108.800 -0.564 0.000 2.332 16 G HA2 0.717 4.677 3.960 0.001 0.000 0.310 16 G HA3 0.717 4.677 3.960 0.001 0.000 0.310 16 G C -0.802 173.694 174.900 -0.674 0.000 1.123 16 G CA -0.426 43.943 45.100 -1.219 0.000 0.873 16 G HN 0.615 nan 8.290 nan 0.000 0.460 17 I N 2.197 122.559 120.570 -0.346 0.000 2.406 17 I HA 0.383 4.553 4.170 0.001 0.000 0.290 17 I C -0.420 175.781 176.117 0.141 0.000 0.999 17 I CA -0.624 60.644 61.300 -0.052 0.000 1.124 17 I CB 2.146 40.135 38.000 -0.019 0.000 1.289 17 I HN 0.192 nan 8.210 nan 0.000 0.441 18 I N 5.660 126.308 120.570 0.129 0.000 2.389 18 I HA 0.323 4.494 4.170 0.001 0.000 0.288 18 I C -0.267 175.865 176.117 0.026 0.000 0.999 18 I CA -0.417 60.948 61.300 0.109 0.000 1.129 18 I CB 1.794 39.847 38.000 0.088 0.000 1.288 18 I HN 0.595 nan 8.210 nan 0.000 0.444 19 E N 7.196 127.394 120.200 -0.003 0.000 2.155 19 E HA 0.405 4.756 4.350 0.001 0.000 0.264 19 E C -0.997 175.557 176.600 -0.077 0.000 0.886 19 E CA -0.729 55.654 56.400 -0.028 0.000 0.752 19 E CB 1.280 30.979 29.700 -0.002 0.000 1.133 19 E HN 0.517 nan 8.360 nan 0.000 0.414 20 L N 3.260 124.409 121.223 -0.123 0.000 2.462 20 L HA 0.158 4.499 4.340 0.001 0.000 0.272 20 L C 0.570 177.382 176.870 -0.097 0.000 1.166 20 L CA -0.027 54.723 54.840 -0.150 0.000 0.880 20 L CB 0.552 42.476 42.059 -0.224 0.000 1.142 20 L HN 0.617 nan 8.230 nan 0.000 0.473 21 A N 4.687 127.459 122.820 -0.079 0.000 3.106 21 A HA 0.345 4.666 4.320 0.001 0.000 0.306 21 A C 0.452 178.014 177.584 -0.036 0.000 1.192 21 A CA -0.423 51.586 52.037 -0.046 0.000 0.994 21 A CB -0.172 18.811 19.000 -0.029 0.000 1.107 21 A HN 0.616 nan 8.150 nan 0.000 0.585 22 R N 0.558 121.032 120.500 -0.043 0.000 2.795 22 R HA 0.205 4.546 4.340 0.001 0.000 0.320 22 R C -2.327 173.958 176.300 -0.025 0.000 1.223 22 R CA -1.670 54.413 56.100 -0.029 0.000 1.305 22 R CB 0.477 30.759 30.300 -0.029 0.000 1.318 22 R HN 0.353 nan 8.270 nan 0.000 0.636 23 P HA -0.179 nan 4.420 nan 0.000 0.221 23 P C 0.568 177.862 177.300 -0.010 0.000 1.145 23 P CA 1.152 64.243 63.100 -0.016 0.000 0.795 23 P CB 0.281 31.973 31.700 -0.013 0.000 0.775 24 D N 0.907 121.303 120.400 -0.007 0.000 2.221 24 D HA -0.114 4.527 4.640 0.001 0.000 0.204 24 D C 1.389 177.688 176.300 -0.001 0.000 0.982 24 D CA 1.442 55.441 54.000 -0.003 0.000 0.857 24 D CB -0.786 40.013 40.800 -0.001 0.000 0.934 24 D HN 0.249 nan 8.370 nan 0.000 0.475 25 V N -2.639 117.273 119.914 -0.003 0.000 2.988 25 V HA 0.313 4.434 4.120 0.001 0.000 0.356 25 V C 0.945 177.038 176.094 -0.001 0.000 1.380 25 V CA -0.682 61.619 62.300 0.001 0.000 1.184 25 V CB -0.552 31.274 31.823 0.005 0.000 1.204 25 V HN 0.093 nan 8.190 nan 0.000 0.530 26 L N 0.735 121.954 121.223 -0.006 0.000 3.737 26 L HA -0.275 4.065 4.340 0.001 0.000 0.418 26 L C 0.754 177.613 176.870 -0.018 0.000 1.216 26 L CA 0.671 55.506 54.840 -0.009 0.000 0.915 26 L CB -2.075 39.983 42.059 -0.002 0.000 1.834 26 L HN 0.760 nan 8.230 nan 0.000 0.943 27 N N -2.247 116.435 118.700 -0.030 0.000 2.735 27 N HA -0.179 4.561 4.740 0.001 0.000 0.248 27 N C 0.622 176.114 175.510 -0.031 0.000 1.083 27 N CA 1.262 54.280 53.050 -0.053 0.000 0.703 27 N CB -0.641 37.782 38.487 -0.108 0.000 1.005 27 N HN 0.713 nan 8.380 nan 0.000 0.550 28 A N 0.342 123.162 122.820 0.000 0.000 2.546 28 A HA 0.248 4.569 4.320 0.001 0.000 0.243 28 A C 0.928 178.533 177.584 0.035 0.000 1.063 28 A CA 0.046 52.102 52.037 0.031 0.000 0.757 28 A CB 0.223 19.245 19.000 0.037 0.000 0.991 28 A HN 0.359 nan 8.150 nan 0.000 0.503 29 L N 3.826 125.095 121.223 0.076 0.000 2.407 29 L HA 0.182 4.522 4.340 0.001 0.000 0.282 29 L C 0.982 177.913 176.870 0.102 0.000 1.110 29 L CA -0.251 54.644 54.840 0.093 0.000 0.863 29 L CB 0.003 42.178 42.059 0.193 0.000 1.207 29 L HN 0.884 nan 8.230 nan 0.000 0.454 30 S N 2.622 118.354 115.700 0.054 0.000 2.693 30 S HA 0.381 4.851 4.470 0.001 0.000 0.276 30 S C 1.029 175.656 174.600 0.045 0.000 1.192 30 S CA -0.838 57.392 58.200 0.050 0.000 0.994 30 S CB 1.675 64.890 63.200 0.025 0.000 1.012 30 S HN 0.576 nan 8.310 nan 0.000 0.550 31 R N -0.016 120.506 120.500 0.038 0.000 2.096 31 R HA -0.101 4.239 4.340 0.001 0.000 0.235 31 R C 2.423 178.718 176.300 -0.009 0.000 1.127 31 R CA 1.564 57.676 56.100 0.020 0.000 0.968 31 R CB -0.430 29.874 30.300 0.006 0.000 0.861 31 R HN 0.732 nan 8.270 nan 0.000 0.440 32 Q N 0.540 120.337 119.800 -0.005 0.000 2.119 32 Q HA -0.091 4.250 4.340 0.001 0.000 0.201 32 Q C 1.957 177.937 176.000 -0.034 0.000 0.972 32 Q CA 1.529 57.327 55.803 -0.009 0.000 0.847 32 Q CB -0.027 28.714 28.738 0.005 0.000 0.903 32 Q HN 0.294 nan 8.270 nan 0.000 0.433 33 M N -1.147 118.426 119.600 -0.044 0.000 2.132 33 M HA -0.143 4.338 4.480 0.001 0.000 0.263 33 M C 1.618 177.831 176.300 -0.144 0.000 1.065 33 M CA 1.290 56.537 55.300 -0.088 0.000 1.122 33 M CB 0.035 32.592 32.600 -0.071 0.000 1.365 33 M HN 0.152 nan 8.290 nan 0.000 0.411 34 V N 0.902 120.733 119.914 -0.139 0.000 2.343 34 V HA -0.256 3.864 4.120 0.001 0.000 0.247 34 V C 2.682 178.629 176.094 -0.244 0.000 1.051 34 V CA 1.917 64.059 62.300 -0.264 0.000 1.036 34 V CB -1.421 30.226 31.823 -0.294 0.000 0.654 34 V HN 0.655 nan 8.190 nan 0.000 0.451 35 A N -0.487 122.246 122.820 -0.145 0.000 1.902 35 A HA -0.252 4.068 4.320 0.001 0.000 0.217 35 A C 2.184 179.717 177.584 -0.085 0.000 1.181 35 A CA 1.950 53.930 52.037 -0.094 0.000 0.623 35 A CB -0.439 18.540 19.000 -0.034 0.000 0.818 35 A HN 0.631 nan 8.150 nan 0.000 0.443 36 E N -0.367 119.763 120.200 -0.117 0.000 2.072 36 E HA -0.117 4.234 4.350 0.001 0.000 0.191 36 E C 1.905 178.257 176.600 -0.413 0.000 0.985 36 E CA 1.087 57.343 56.400 -0.240 0.000 0.801 36 E CB -0.272 29.222 29.700 -0.343 0.000 0.750 36 E HN 0.696 nan 8.360 nan 0.000 0.452 37 I N 0.756 121.128 120.570 -0.330 0.000 2.163 37 I HA -0.282 3.888 4.170 0.001 0.000 0.243 37 I C 2.365 178.351 176.117 -0.218 0.000 1.085 37 I CA 0.936 62.059 61.300 -0.294 0.000 1.347 37 I CB -0.305 37.533 38.000 -0.270 0.000 1.044 37 I HN 0.005 nan 8.210 nan 0.000 0.408 38 V N 1.073 120.870 119.914 -0.196 0.000 2.343 38 V HA -0.298 3.823 4.120 0.001 0.000 0.247 38 V C 2.733 178.784 176.094 -0.072 0.000 1.051 38 V CA 1.978 64.201 62.300 -0.129 0.000 1.036 38 V CB -1.077 30.670 31.823 -0.128 0.000 0.654 38 V HN 0.507 nan 8.190 nan 0.000 0.451 39 A N 0.026 122.817 122.820 -0.048 0.000 1.908 39 A HA -0.135 4.185 4.320 0.001 0.000 0.218 39 A C 2.417 180.009 177.584 0.014 0.000 1.181 39 A CA 2.196 54.256 52.037 0.037 0.000 0.627 39 A CB -0.750 18.363 19.000 0.188 0.000 0.818 39 A HN 0.577 nan 8.150 nan 0.000 0.445 40 A N -0.701 122.066 122.820 -0.088 0.000 1.898 40 A HA 0.052 4.373 4.320 0.001 0.000 0.216 40 A C 2.227 179.702 177.584 -0.180 0.000 1.181 40 A CA 1.666 53.584 52.037 -0.198 0.000 0.620 40 A CB -0.861 17.938 19.000 -0.335 0.000 0.819 40 A HN 0.371 nan 8.150 nan 0.000 0.442 41 V N 0.329 120.214 119.914 -0.049 0.000 2.295 41 V HA -0.264 3.857 4.120 0.001 0.000 0.246 41 V C 2.370 178.503 176.094 0.065 0.000 1.049 41 V CA 2.262 64.603 62.300 0.069 0.000 1.024 41 V CB -0.887 30.959 31.823 0.039 0.000 0.648 41 V HN 0.638 nan 8.190 nan 0.000 0.447 42 E N 0.297 120.505 120.200 0.014 0.000 2.153 42 E HA -0.171 4.179 4.350 0.001 0.000 0.194 42 E C 2.296 178.907 176.600 0.018 0.000 0.988 42 E CA 1.194 57.608 56.400 0.023 0.000 0.811 42 E CB -0.295 29.412 29.700 0.011 0.000 0.746 42 E HN 0.617 nan 8.360 nan 0.000 0.466 43 A N 0.911 123.708 122.820 -0.039 0.000 1.898 43 A HA -0.149 4.171 4.320 0.001 0.000 0.216 43 A C 1.813 179.391 177.584 -0.009 0.000 1.181 43 A CA 1.041 53.031 52.037 -0.078 0.000 0.620 43 A CB -0.559 18.323 19.000 -0.196 0.000 0.819 43 A HN 0.139 nan 8.150 nan 0.000 0.442 44 F N 0.302 120.270 119.950 0.030 0.000 2.234 44 F HA -0.073 4.455 4.527 0.001 0.000 0.299 44 F C 2.026 177.837 175.800 0.018 0.000 1.087 44 F CA 1.101 59.115 58.000 0.023 0.000 1.340 44 F CB -0.802 38.208 39.000 0.018 0.000 1.031 44 F HN 0.390 nan 8.300 nan 0.000 0.500 45 D N -0.006 120.515 120.400 0.203 0.000 2.097 45 D HA -0.158 4.482 4.640 0.001 0.000 0.195 45 D C 2.252 178.606 176.300 0.089 0.000 0.989 45 D CA 1.400 55.472 54.000 0.119 0.000 0.827 45 D CB 0.024 40.874 40.800 0.085 0.000 0.966 45 D HN 0.112 nan 8.370 nan 0.000 0.456 46 R N -0.130 120.416 120.500 0.077 0.000 2.115 46 R HA -0.020 4.320 4.340 0.001 0.000 0.226 46 R C 0.664 177.002 176.300 0.065 0.000 1.100 46 R CA 0.357 56.491 56.100 0.057 0.000 0.980 46 R CB -0.590 29.733 30.300 0.039 0.000 0.875 46 R HN 0.138 nan 8.270 nan 0.000 0.445 47 N N 2.726 121.483 118.700 0.094 0.000 2.423 47 N HA -0.088 4.653 4.740 0.001 0.000 0.275 47 N C 0.582 176.140 175.510 0.081 0.000 1.283 47 N CA 0.287 53.397 53.050 0.100 0.000 0.932 47 N CB 0.701 39.289 38.487 0.168 0.000 1.185 47 N HN 0.323 nan 8.380 nan 0.000 0.483 48 E N 2.741 122.975 120.200 0.055 0.000 2.333 48 E HA -0.190 4.161 4.350 0.001 0.000 0.198 48 E C 0.672 177.294 176.600 0.037 0.000 1.007 48 E CA 1.007 57.432 56.400 0.041 0.000 0.845 48 E CB 0.039 29.758 29.700 0.031 0.000 0.766 48 E HN 0.533 nan 8.360 nan 0.000 0.507 49 K N 0.789 121.215 120.400 0.044 0.000 2.365 49 K HA 0.081 4.402 4.320 0.001 0.000 0.197 49 K C 0.021 176.634 176.600 0.021 0.000 1.042 49 K CA 0.212 56.519 56.287 0.033 0.000 0.987 49 K CB 0.641 33.165 32.500 0.039 0.000 0.779 49 K HN -0.035 nan 8.250 nan 0.000 0.484 50 V N 2.148 122.081 119.914 0.032 0.000 2.348 50 V HA 0.173 4.293 4.120 0.001 0.000 0.270 50 V C 0.817 176.902 176.094 -0.014 0.000 1.037 50 V CA -0.203 62.087 62.300 -0.017 0.000 0.872 50 V CB 1.126 32.942 31.823 -0.012 0.000 1.002 50 V HN 0.180 nan 8.190 nan 0.000 0.464 51 R N 2.943 123.423 120.500 -0.033 0.000 2.265 51 R HA 0.324 4.665 4.340 0.001 0.000 0.194 51 R C -0.326 175.954 176.300 -0.032 0.000 0.931 51 R CA 0.339 56.426 56.100 -0.022 0.000 1.032 51 R CB 0.853 31.142 30.300 -0.018 0.000 0.980 51 R HN 0.543 nan 8.270 nan 0.000 0.497 52 V N 1.268 121.145 119.914 -0.061 0.000 2.888 52 V HA 0.401 4.522 4.120 0.001 0.000 0.309 52 V C -0.750 175.279 176.094 -0.108 0.000 1.114 52 V CA -0.826 61.438 62.300 -0.060 0.000 0.940 52 V CB 2.838 34.630 31.823 -0.052 0.000 1.021 52 V HN 0.007 nan 8.190 nan 0.000 0.426 53 I N 3.231 123.758 120.570 -0.071 0.000 2.465 53 I HA 0.631 4.801 4.170 0.001 0.000 0.291 53 I C -0.916 175.181 176.117 -0.032 0.000 1.014 53 I CA -0.936 60.312 61.300 -0.087 0.000 1.093 53 I CB 2.196 40.202 38.000 0.011 0.000 1.267 53 I HN 0.270 nan 8.210 nan 0.000 0.431 54 V N 6.980 126.870 119.914 -0.040 0.000 2.540 54 V HA 0.491 4.612 4.120 0.001 0.000 0.302 54 V C -0.231 175.899 176.094 0.061 0.000 1.035 54 V CA -0.566 61.743 62.300 0.016 0.000 0.873 54 V CB 2.125 33.947 31.823 -0.002 0.000 0.992 54 V HN 0.458 nan 8.190 nan 0.000 0.428 55 L N 3.943 125.239 121.223 0.121 0.000 2.322 55 L HA 0.812 5.153 4.340 0.001 0.000 0.281 55 L C -0.072 176.963 176.870 0.275 0.000 1.014 55 L CA -0.079 54.858 54.840 0.162 0.000 0.815 55 L CB 2.027 44.208 42.059 0.203 0.000 1.247 55 L HN 0.706 nan 8.230 nan 0.000 0.421 56 T N 1.148 115.808 114.554 0.178 0.000 2.816 56 T HA 0.691 5.042 4.350 0.001 0.000 0.299 56 T C -0.848 173.873 174.700 0.035 0.000 1.230 56 T CA -0.393 61.851 62.100 0.239 0.000 1.007 56 T CB 2.048 71.010 68.868 0.157 0.000 1.289 56 T HN 0.726 nan 8.240 nan 0.000 0.508 57 G N 1.408 110.250 108.800 0.070 0.000 2.415 57 G HA2 0.594 4.555 3.960 0.001 0.000 0.327 57 G HA3 0.594 4.555 3.960 0.001 0.000 0.327 57 G C -0.783 174.114 174.900 -0.005 0.000 1.182 57 G CA -0.624 44.442 45.100 -0.056 0.000 0.924 57 G HN 0.795 nan 8.290 nan 0.000 0.470 58 R N 1.490 121.973 120.500 -0.029 0.000 2.539 58 R HA 0.549 4.889 4.340 0.001 0.000 0.275 58 R C 0.962 177.256 176.300 -0.010 0.000 1.077 58 R CA 1.193 57.286 56.100 -0.012 0.000 1.097 58 R CB 0.398 30.688 30.300 -0.017 0.000 1.018 58 R HN 1.324 nan 8.270 nan 0.000 0.483 59 G N 2.910 111.708 108.800 -0.002 0.000 2.545 59 G HA2 -0.303 3.658 3.960 0.001 0.000 0.216 59 G HA3 -0.303 3.658 3.960 0.001 0.000 0.216 59 G C 0.014 174.914 174.900 0.001 0.000 1.314 59 G CA 0.036 45.134 45.100 -0.003 0.000 0.906 59 G HN 0.752 nan 8.290 nan 0.000 0.563 60 R N 0.213 120.711 120.500 -0.003 0.000 2.310 60 R HA 0.603 4.944 4.340 0.001 0.000 0.202 60 R C 0.807 177.104 176.300 -0.005 0.000 0.933 60 R CA 1.036 57.133 56.100 -0.005 0.000 1.054 60 R CB 0.192 30.485 30.300 -0.010 0.000 0.985 60 R HN 1.592 nan 8.270 nan 0.000 0.489 61 A N 0.556 123.378 122.820 0.004 0.000 2.475 61 A HA 0.426 4.746 4.320 0.001 0.000 0.301 61 A C -0.447 177.171 177.584 0.056 0.000 1.059 61 A CA -0.844 51.204 52.037 0.018 0.000 0.710 61 A CB 0.932 19.932 19.000 0.001 0.000 1.288 61 A HN 0.137 nan 8.150 nan 0.000 0.408 62 F N 2.256 122.166 119.950 -0.068 0.000 2.060 62 F HA 0.385 4.912 4.527 0.001 0.000 0.295 62 F C 0.994 176.787 175.800 -0.011 0.000 1.120 62 F CA 1.697 59.672 58.000 -0.041 0.000 1.205 62 F CB 0.170 39.135 39.000 -0.059 0.000 0.986 62 F HN 0.900 nan 8.300 nan 0.000 0.470 63 A N -0.350 122.500 122.820 0.050 0.000 2.475 63 A HA 0.616 4.937 4.320 0.001 0.000 0.300 63 A C -0.732 176.900 177.584 0.080 0.000 1.089 63 A CA -0.133 51.894 52.037 -0.018 0.000 0.948 63 A CB -0.591 18.354 19.000 -0.091 0.000 1.508 63 A HN 0.649 nan 8.150 nan 0.000 0.385 64 A N 2.020 124.865 122.820 0.042 0.000 2.915 64 A HA 0.621 4.941 4.320 0.001 0.000 0.292 64 A C 1.383 179.006 177.584 0.065 0.000 1.632 64 A CA 1.092 53.153 52.037 0.041 0.000 1.337 64 A CB -1.162 17.848 19.000 0.017 0.000 1.111 64 A HN 2.847 nan 8.150 nan 0.000 0.569 65 G N 0.429 109.290 108.800 0.101 0.000 2.693 65 G HA2 0.331 4.291 3.960 0.001 0.000 0.226 65 G HA3 0.331 4.291 3.960 0.001 0.000 0.226 65 G C 0.217 175.199 174.900 0.137 0.000 1.354 65 G CA -0.305 44.871 45.100 0.126 0.000 0.873 65 G HN 2.068 nan 8.290 nan 0.000 0.562 66 A N -0.980 121.924 122.820 0.140 0.000 2.282 66 A HA 0.694 5.015 4.320 0.001 0.000 0.324 66 A C 0.060 177.706 177.584 0.103 0.000 1.119 66 A CA 0.551 52.675 52.037 0.145 0.000 0.880 66 A CB 1.232 20.338 19.000 0.176 0.000 1.294 66 A HN 1.071 nan 8.150 nan 0.000 0.493 67 D N 0.927 121.382 120.400 0.092 0.000 2.359 67 D HA 0.120 4.760 4.640 0.001 0.000 0.250 67 D C 0.834 177.175 176.300 0.068 0.000 1.264 67 D CA -0.243 53.797 54.000 0.066 0.000 0.911 67 D CB 0.214 41.046 40.800 0.054 0.000 1.056 67 D HN 0.276 nan 8.370 nan 0.000 0.499 68 I N 3.184 123.792 120.570 0.063 0.000 2.406 68 I HA -0.191 3.979 4.170 0.001 0.000 0.249 68 I C 2.247 178.393 176.117 0.049 0.000 1.122 68 I CA 0.737 62.073 61.300 0.061 0.000 1.431 68 I CB -0.865 37.170 38.000 0.059 0.000 1.087 68 I HN 0.550 nan 8.210 nan 0.000 0.424 69 Q N 1.331 121.156 119.800 0.041 0.000 2.096 69 Q HA -0.269 4.071 4.340 0.001 0.000 0.204 69 Q C 2.147 178.167 176.000 0.034 0.000 0.982 69 Q CA 2.190 58.013 55.803 0.034 0.000 0.850 69 Q CB -0.083 28.672 28.738 0.029 0.000 0.901 69 Q HN 0.594 nan 8.270 nan 0.000 0.422 70 E N -0.631 119.591 120.200 0.036 0.000 2.268 70 E HA -0.192 4.159 4.350 0.001 0.000 0.195 70 E C 1.779 178.401 176.600 0.037 0.000 0.995 70 E CA 1.004 57.424 56.400 0.034 0.000 0.836 70 E CB -0.005 29.716 29.700 0.034 0.000 0.763 70 E HN 0.453 nan 8.360 nan 0.000 0.491 71 M N -0.334 119.293 119.600 0.045 0.000 2.545 71 M HA 0.152 4.633 4.480 0.001 0.000 0.264 71 M C 2.290 178.618 176.300 0.046 0.000 1.155 71 M CA 0.714 56.044 55.300 0.050 0.000 1.162 71 M CB 0.226 32.866 32.600 0.065 0.000 1.330 71 M HN 0.248 nan 8.290 nan 0.000 0.479 72 A N 1.130 123.976 122.820 0.043 0.000 1.954 72 A HA -0.237 4.083 4.320 0.001 0.000 0.222 72 A C 1.877 179.482 177.584 0.035 0.000 1.199 72 A CA 1.874 53.934 52.037 0.039 0.000 0.657 72 A CB -0.460 18.561 19.000 0.035 0.000 0.823 72 A HN 0.354 nan 8.150 nan 0.000 0.463 73 K N 0.181 120.600 120.400 0.033 0.000 2.374 73 K HA 0.129 4.450 4.320 0.001 0.000 0.196 73 K C -0.476 176.144 176.600 0.033 0.000 1.023 73 K CA -0.187 56.118 56.287 0.030 0.000 1.103 73 K CB -0.179 32.337 32.500 0.027 0.000 0.848 73 K HN 0.433 nan 8.250 nan 0.000 0.528 74 D N 2.806 123.229 120.400 0.038 0.000 2.390 74 D HA -0.005 4.635 4.640 0.001 0.000 0.236 74 D C 0.140 176.464 176.300 0.041 0.000 1.189 74 D CA 0.521 54.546 54.000 0.041 0.000 0.887 74 D CB 0.629 41.456 40.800 0.044 0.000 1.198 74 D HN 0.269 nan 8.370 nan 0.000 0.444 75 D N -1.415 119.012 120.400 0.044 0.000 2.450 75 D HA 0.386 5.027 4.640 0.001 0.000 0.238 75 D C -2.281 174.042 176.300 0.039 0.000 1.020 75 D CA -1.407 52.616 54.000 0.039 0.000 1.010 75 D CB 1.353 42.177 40.800 0.040 0.000 1.342 75 D HN -0.075 nan 8.370 nan 0.000 0.530 76 P HA -0.122 nan 4.420 nan 0.000 0.215 76 P C 1.282 178.582 177.300 -0.001 0.000 1.157 76 P CA 0.805 63.913 63.100 0.013 0.000 0.868 76 P CB 0.081 31.782 31.700 0.001 0.000 0.788 77 I N -0.548 120.026 120.570 0.007 0.000 2.226 77 I HA -0.193 3.977 4.170 0.001 0.000 0.245 77 I C 2.456 178.621 176.117 0.080 0.000 1.100 77 I CA 1.467 62.765 61.300 -0.003 0.000 1.374 77 I CB -1.351 36.685 38.000 0.060 0.000 1.057 77 I HN -0.028 nan 8.210 nan 0.000 0.413 78 R N 1.996 122.565 120.500 0.115 0.000 2.083 78 R HA -0.136 4.205 4.340 0.001 0.000 0.237 78 R C 2.187 178.558 176.300 0.119 0.000 1.137 78 R CA 1.719 57.907 56.100 0.147 0.000 0.951 78 R CB -1.035 29.322 30.300 0.096 0.000 0.851 78 R HN 0.328 nan 8.270 nan 0.000 0.434 79 L N 0.317 121.580 121.223 0.066 0.000 2.083 79 L HA -0.105 4.236 4.340 0.001 0.000 0.209 79 L C 2.545 179.436 176.870 0.034 0.000 1.083 79 L CA 1.684 56.551 54.840 0.046 0.000 0.752 79 L CB -0.613 41.479 42.059 0.055 0.000 0.899 79 L HN 0.321 nan 8.230 nan 0.000 0.433 80 E N 0.024 120.213 120.200 -0.017 0.000 2.051 80 E HA -0.241 4.110 4.350 0.001 0.000 0.192 80 E C 2.031 178.584 176.600 -0.080 0.000 0.991 80 E CA 1.723 58.056 56.400 -0.111 0.000 0.799 80 E CB -0.353 29.182 29.700 -0.275 0.000 0.748 80 E HN 0.408 nan 8.360 nan 0.000 0.449 81 W N 0.156 121.465 121.300 0.014 0.000 2.418 81 W HA 0.032 4.692 4.660 0.001 0.000 0.292 81 W C 2.238 178.758 176.519 0.002 0.000 1.213 81 W CA 0.207 57.558 57.345 0.009 0.000 1.283 81 W CB -0.140 29.323 29.460 0.006 0.000 1.119 81 W HN 0.125 nan 8.180 nan 0.000 0.542 82 L N 0.827 122.184 121.223 0.223 0.000 2.017 82 L HA -0.231 4.110 4.340 0.001 0.000 0.208 82 L C 1.117 178.024 176.870 0.061 0.000 1.073 82 L CA 1.368 56.272 54.840 0.107 0.000 0.745 82 L CB -0.547 41.538 42.059 0.044 0.000 0.894 82 L HN 0.091 nan 8.230 nan 0.000 0.432 83 N N 0.491 119.216 118.700 0.042 0.000 2.714 83 N HA -0.271 4.470 4.740 0.001 0.000 0.253 83 N C 1.094 176.589 175.510 -0.025 0.000 1.024 83 N CA 1.046 54.117 53.050 0.036 0.000 0.726 83 N CB -0.654 37.881 38.487 0.079 0.000 0.908 83 N HN 0.661 nan 8.380 nan 0.000 0.542 84 Q N -1.347 118.338 119.800 -0.192 0.000 2.226 84 Q HA -0.140 4.201 4.340 0.001 0.000 0.204 84 Q C 0.917 176.809 176.000 -0.181 0.000 0.975 84 Q CA 1.405 57.051 55.803 -0.262 0.000 0.866 84 Q CB -0.366 28.116 28.738 -0.426 0.000 0.915 84 Q HN 0.503 nan 8.270 nan 0.000 0.440 85 F N 0.983 121.059 119.950 0.210 0.000 2.802 85 F HA 0.265 4.792 4.527 0.001 0.000 0.300 85 F C 2.197 178.147 175.800 0.250 0.000 1.168 85 F CA 0.272 58.442 58.000 0.283 0.000 1.433 85 F CB -0.334 38.716 39.000 0.085 0.000 1.115 85 F HN 0.193 nan 8.300 nan 0.000 0.582 86 A N -0.086 122.884 122.820 0.250 0.000 1.969 86 A HA -0.144 4.176 4.320 0.001 0.000 0.218 86 A C 2.026 179.706 177.584 0.160 0.000 1.169 86 A CA 1.685 53.829 52.037 0.178 0.000 0.635 86 A CB -0.498 18.569 19.000 0.112 0.000 0.810 86 A HN 0.185 nan 8.150 nan 0.000 0.445 87 D N -1.121 119.363 120.400 0.140 0.000 2.144 87 D HA -0.140 4.501 4.640 0.001 0.000 0.200 87 D C 1.585 177.904 176.300 0.032 0.000 0.978 87 D CA 0.916 54.937 54.000 0.035 0.000 0.833 87 D CB -0.347 40.416 40.800 -0.063 0.000 0.961 87 D HN 0.707 nan 8.370 nan 0.000 0.470 88 W N 1.647 123.013 121.300 0.109 0.000 2.363 88 W HA -0.082 4.579 4.660 0.001 0.000 0.296 88 W C 2.031 178.605 176.519 0.092 0.000 1.212 88 W CA 0.600 58.019 57.345 0.124 0.000 1.260 88 W CB -0.238 29.341 29.460 0.199 0.000 1.131 88 W HN -0.076 nan 8.180 nan 0.000 0.530 89 D N -0.295 120.289 120.400 0.307 0.000 2.144 89 D HA -0.132 4.508 4.640 0.001 0.000 0.199 89 D C 2.007 178.381 176.300 0.123 0.000 0.984 89 D CA 1.183 55.295 54.000 0.187 0.000 0.834 89 D CB -0.425 40.466 40.800 0.151 0.000 0.955 89 D HN 0.227 nan 8.370 nan 0.000 0.465 90 R N 0.139 120.698 120.500 0.098 0.000 2.096 90 R HA -0.013 4.327 4.340 0.001 0.000 0.235 90 R C 2.514 178.842 176.300 0.046 0.000 1.127 90 R CA 0.481 56.615 56.100 0.056 0.000 0.968 90 R CB -0.221 30.097 30.300 0.030 0.000 0.861 90 R HN 0.210 nan 8.270 nan 0.000 0.440 91 L N 0.052 121.303 121.223 0.045 0.000 2.046 91 L HA -0.174 4.167 4.340 0.001 0.000 0.208 91 L C 2.188 179.100 176.870 0.071 0.000 1.077 91 L CA 1.207 56.071 54.840 0.039 0.000 0.747 91 L CB -0.329 41.745 42.059 0.026 0.000 0.896 91 L HN 0.176 nan 8.230 nan 0.000 0.432 92 S N 0.420 116.178 115.700 0.098 0.000 2.419 92 S HA -0.145 4.325 4.470 0.001 0.000 0.235 92 S C 1.680 176.314 174.600 0.058 0.000 1.019 92 S CA 1.491 59.742 58.200 0.085 0.000 0.982 92 S CB -0.304 62.951 63.200 0.092 0.000 0.789 92 S HN 0.572 nan 8.310 nan 0.000 0.490 93 I N -1.395 119.207 120.570 0.054 0.000 3.883 93 I HA 0.277 4.447 4.170 0.001 0.000 0.326 93 I C -0.099 176.044 176.117 0.042 0.000 1.283 93 I CA -0.310 61.017 61.300 0.044 0.000 1.161 93 I CB -0.116 37.911 38.000 0.044 0.000 1.012 93 I HN -0.140 nan 8.210 nan 0.000 0.421 94 V N 3.072 123.013 119.914 0.044 0.000 2.493 94 V HA -0.010 4.110 4.120 0.001 0.000 0.292 94 V C 1.330 177.449 176.094 0.041 0.000 1.016 94 V CA 0.520 62.847 62.300 0.044 0.000 1.097 94 V CB 0.635 32.487 31.823 0.048 0.000 0.947 94 V HN 0.420 nan 8.190 nan 0.000 0.479 95 K N 2.078 122.502 120.400 0.040 0.000 2.365 95 K HA 0.050 4.370 4.320 0.001 0.000 0.197 95 K C 0.749 177.367 176.600 0.030 0.000 1.042 95 K CA 0.237 56.545 56.287 0.035 0.000 0.987 95 K CB 0.087 32.609 32.500 0.036 0.000 0.779 95 K HN 0.662 nan 8.250 nan 0.000 0.484 96 T N 3.400 117.976 114.554 0.035 0.000 2.919 96 T HA 0.128 4.478 4.350 0.001 0.000 0.302 96 T C -2.502 172.212 174.700 0.024 0.000 1.031 96 T CA -1.283 60.834 62.100 0.029 0.000 1.127 96 T CB 1.069 69.963 68.868 0.044 0.000 0.952 96 T HN -0.105 nan 8.240 nan 0.000 0.540 97 P HA 0.163 nan 4.420 nan 0.000 0.266 97 P C -0.645 176.662 177.300 0.012 0.000 1.195 97 P CA 0.284 63.388 63.100 0.006 0.000 0.768 97 P CB 0.360 32.056 31.700 -0.007 0.000 0.838 98 M N 3.205 122.818 119.600 0.021 0.000 2.327 98 M HA 0.487 4.968 4.480 0.001 0.000 0.298 98 M C -0.586 175.734 176.300 0.034 0.000 1.065 98 M CA -0.354 54.966 55.300 0.033 0.000 0.916 98 M CB 2.030 34.662 32.600 0.053 0.000 1.630 98 M HN 0.135 nan 8.290 nan 0.000 0.442 99 I N 1.783 122.375 120.570 0.036 0.000 2.545 99 I HA 0.700 4.871 4.170 0.001 0.000 0.292 99 I C -0.389 175.767 176.117 0.065 0.000 1.040 99 I CA -0.948 60.373 61.300 0.035 0.000 1.068 99 I CB 2.203 40.212 38.000 0.015 0.000 1.251 99 I HN 0.752 nan 8.210 nan 0.000 0.424 100 A N 4.580 127.434 122.820 0.057 0.000 2.276 100 A HA 0.816 5.137 4.320 0.001 0.000 0.316 100 A C -0.140 177.444 177.584 0.000 0.000 1.229 100 A CA -0.514 51.568 52.037 0.075 0.000 0.851 100 A CB 0.969 19.977 19.000 0.013 0.000 1.165 100 A HN 0.804 nan 8.150 nan 0.000 0.513 101 A N 3.112 125.971 122.820 0.064 0.000 2.444 101 A HA 0.551 4.871 4.320 0.001 0.000 0.332 101 A C -0.333 177.249 177.584 -0.002 0.000 1.430 101 A CA -0.342 51.713 52.037 0.030 0.000 0.975 101 A CB -0.076 18.965 19.000 0.069 0.000 1.147 101 A HN 0.861 nan 8.150 nan 0.000 0.524 102 V N 5.536 125.345 119.914 -0.175 0.000 2.389 102 V HA 0.152 4.272 4.120 0.001 0.000 0.264 102 V C -0.073 175.943 176.094 -0.130 0.000 1.049 102 V CA -0.722 61.383 62.300 -0.324 0.000 0.932 102 V CB 0.176 31.716 31.823 -0.472 0.000 1.011 102 V HN 0.936 nan 8.190 nan 0.000 0.475 103 N N 4.607 123.309 118.700 0.004 0.000 2.430 103 N HA 0.535 5.275 4.740 0.001 0.000 0.292 103 N C 0.535 176.019 175.510 -0.042 0.000 1.051 103 N CA 0.331 53.375 53.050 -0.009 0.000 0.917 103 N CB 1.927 40.440 38.487 0.043 0.000 1.164 103 N HN 0.767 nan 8.380 nan 0.000 0.484 104 G N 1.406 110.147 108.800 -0.098 0.000 2.614 104 G HA2 -0.300 3.661 3.960 0.001 0.000 0.303 104 G HA3 -0.300 3.661 3.960 0.001 0.000 0.303 104 G C -0.381 174.395 174.900 -0.207 0.000 1.270 104 G CA 0.337 45.364 45.100 -0.122 0.000 0.988 104 G HN 0.686 nan 8.290 nan 0.000 0.551 105 L N 1.158 122.294 121.223 -0.144 0.000 2.410 105 L HA 0.500 4.840 4.340 0.001 0.000 0.273 105 L C 0.891 177.689 176.870 -0.121 0.000 1.144 105 L CA 0.251 54.984 54.840 -0.178 0.000 0.863 105 L CB 1.085 43.086 42.059 -0.097 0.000 1.140 105 L HN 0.997 nan 8.230 nan 0.000 0.463 106 A N 6.500 129.158 122.820 -0.270 0.000 2.893 106 A HA 0.634 4.954 4.320 0.001 0.000 0.333 106 A C -0.588 176.922 177.584 -0.123 0.000 1.152 106 A CA -0.441 51.549 52.037 -0.079 0.000 0.782 106 A CB 0.239 19.072 19.000 -0.277 0.000 1.108 106 A HN 0.610 nan 8.150 nan 0.000 0.469 107 L N 1.156 122.375 121.223 -0.008 0.000 2.330 107 L HA 0.760 5.101 4.340 0.001 0.000 0.271 107 L C 1.414 178.360 176.870 0.127 0.000 1.013 107 L CA -0.156 54.681 54.840 -0.004 0.000 0.816 107 L CB 1.484 43.542 42.059 -0.003 0.000 1.287 107 L HN 0.888 nan 8.230 nan 0.000 0.435 108 G N 1.704 110.593 108.800 0.149 0.000 2.651 108 G HA2 -0.364 3.596 3.960 0.001 0.000 0.315 108 G HA3 -0.364 3.596 3.960 0.001 0.000 0.315 108 G C 0.950 176.057 174.900 0.345 0.000 1.258 108 G CA 0.527 45.822 45.100 0.326 0.000 1.002 108 G HN 1.013 nan 8.290 nan 0.000 0.551 109 G N 0.368 109.334 108.800 0.277 0.000 2.475 109 G HA2 0.130 4.090 3.960 0.001 0.000 0.220 109 G HA3 0.130 4.090 3.960 0.001 0.000 0.220 109 G C 1.866 177.027 174.900 0.435 0.000 1.125 109 G CA 2.043 47.319 45.100 0.292 0.000 0.755 109 G HN 1.762 nan 8.290 nan 0.000 0.565 110 G N 0.160 109.178 108.800 0.363 0.000 2.422 110 G HA2 -0.186 3.774 3.960 0.001 0.000 0.218 110 G HA3 -0.186 3.774 3.960 0.001 0.000 0.218 110 G C 1.591 176.822 174.900 0.553 0.000 1.146 110 G CA 0.836 46.185 45.100 0.414 0.000 0.769 110 G HN 0.293 nan 8.290 nan 0.000 0.547 111 F N 1.774 121.841 119.950 0.195 0.000 2.146 111 F HA 0.076 4.604 4.527 0.001 0.000 0.298 111 F C 2.475 178.404 175.800 0.215 0.000 1.096 111 F CA 1.251 59.312 58.000 0.102 0.000 1.275 111 F CB -0.599 38.180 39.000 -0.369 0.000 1.008 111 F HN 0.294 nan 8.300 nan 0.000 0.480 112 E N -0.155 120.277 120.200 0.387 0.000 2.153 112 E HA -0.219 4.132 4.350 0.001 0.000 0.194 112 E C 2.088 178.967 176.600 0.465 0.000 0.988 112 E CA 1.041 57.593 56.400 0.254 0.000 0.811 112 E CB -0.307 29.388 29.700 -0.009 0.000 0.746 112 E HN 0.281 nan 8.360 nan 0.000 0.466 113 L N 0.857 122.467 121.223 0.646 0.000 2.027 113 L HA -0.078 4.263 4.340 0.001 0.000 0.206 113 L C 2.191 179.350 176.870 0.481 0.000 1.074 113 L CA 2.020 57.231 54.840 0.619 0.000 0.745 113 L CB -0.757 41.615 42.059 0.521 0.000 0.898 113 L HN 0.030 nan 8.230 nan 0.000 0.433 114 A N -0.502 122.625 122.820 0.512 0.000 1.908 114 A HA -0.182 4.139 4.320 0.001 0.000 0.218 114 A C 2.262 179.966 177.584 0.200 0.000 1.181 114 A CA 1.994 54.202 52.037 0.285 0.000 0.627 114 A CB -0.986 18.113 19.000 0.165 0.000 0.818 114 A HN 0.504 nan 8.150 nan 0.000 0.445 115 L N -0.204 121.139 121.223 0.200 0.000 2.265 115 L HA -0.113 4.228 4.340 0.001 0.000 0.215 115 L C 2.344 179.270 176.870 0.094 0.000 1.117 115 L CA 1.095 55.979 54.840 0.073 0.000 0.782 115 L CB -0.248 41.781 42.059 -0.049 0.000 0.914 115 L HN 0.293 nan 8.230 nan 0.000 0.441 116 S N -1.433 114.374 115.700 0.178 0.000 2.522 116 S HA -0.010 4.461 4.470 0.001 0.000 0.227 116 S C 0.907 175.582 174.600 0.124 0.000 0.986 116 S CA -0.028 58.275 58.200 0.172 0.000 0.929 116 S CB -0.231 63.128 63.200 0.265 0.000 0.769 116 S HN 0.361 nan 8.310 nan 0.000 0.529 117 C N 2.040 121.411 119.300 0.118 0.000 2.422 117 C HA 0.269 4.730 4.460 0.001 0.000 0.364 117 C C 1.708 176.726 174.990 0.048 0.000 1.251 117 C CA -0.880 58.189 59.018 0.085 0.000 2.441 117 C CB 0.575 28.372 27.740 0.095 0.000 2.393 117 C HN 0.470 nan 8.230 nan 0.000 0.606 118 D N 0.100 120.519 120.400 0.033 0.000 2.162 118 D HA 0.088 4.728 4.640 0.001 0.000 0.203 118 D C 0.177 176.478 176.300 0.001 0.000 0.967 118 D CA 1.327 55.334 54.000 0.013 0.000 0.840 118 D CB 0.191 40.997 40.800 0.010 0.000 0.972 118 D HN 0.411 nan 8.370 nan 0.000 0.482 119 L N 0.203 121.427 121.223 0.002 0.000 2.350 119 L HA 0.520 4.860 4.340 0.001 0.000 0.260 119 L C -0.722 176.141 176.870 -0.012 0.000 1.015 119 L CA -0.772 54.061 54.840 -0.011 0.000 0.821 119 L CB 2.945 44.998 42.059 -0.010 0.000 1.370 119 L HN -0.279 nan 8.230 nan 0.000 0.416 120 I N 1.715 122.267 120.570 -0.030 0.000 2.478 120 I HA 0.411 4.582 4.170 0.001 0.000 0.287 120 I C -0.964 175.132 176.117 -0.034 0.000 1.042 120 I CA -0.731 60.545 61.300 -0.039 0.000 1.067 120 I CB 2.352 40.309 38.000 -0.071 0.000 1.233 120 I HN 0.132 nan 8.210 nan 0.000 0.431 121 V N 5.259 125.159 119.914 -0.024 0.000 2.417 121 V HA 0.773 4.894 4.120 0.001 0.000 0.291 121 V C 0.162 176.249 176.094 -0.011 0.000 1.024 121 V CA -0.399 61.892 62.300 -0.015 0.000 0.861 121 V CB 1.506 33.324 31.823 -0.009 0.000 0.985 121 V HN 0.820 nan 8.190 nan 0.000 0.436 122 A N 3.361 126.186 122.820 0.008 0.000 2.374 122 A HA 0.800 5.121 4.320 0.001 0.000 0.317 122 A C 0.011 177.592 177.584 -0.006 0.000 1.094 122 A CA -0.496 51.554 52.037 0.020 0.000 0.765 122 A CB 1.772 20.858 19.000 0.144 0.000 1.268 122 A HN 0.814 nan 8.150 nan 0.000 0.438 123 S N 0.566 116.243 115.700 -0.038 0.000 2.576 123 S HA 0.215 4.685 4.470 0.001 0.000 0.276 123 S C 1.475 176.052 174.600 -0.038 0.000 1.339 123 S CA 0.177 58.354 58.200 -0.038 0.000 1.039 123 S CB 0.429 63.597 63.200 -0.052 0.000 0.902 123 S HN 1.542 nan 8.310 nan 0.000 0.516 124 S N 3.347 119.031 115.700 -0.027 0.000 2.474 124 S HA 0.001 4.471 4.470 0.001 0.000 0.235 124 S C 1.467 176.045 174.600 -0.038 0.000 0.997 124 S CA 0.578 58.765 58.200 -0.022 0.000 0.949 124 S CB -0.436 62.756 63.200 -0.015 0.000 0.766 124 S HN 0.944 nan 8.310 nan 0.000 0.517 125 A N 0.729 123.517 122.820 -0.054 0.000 2.308 125 A HA 0.748 5.069 4.320 0.001 0.000 0.217 125 A C 1.099 178.613 177.584 -0.118 0.000 1.216 125 A CA 0.153 52.150 52.037 -0.067 0.000 0.864 125 A CB -0.510 18.458 19.000 -0.053 0.000 0.902 125 A HN 0.692 nan 8.150 nan 0.000 0.499 126 A N 0.184 122.907 122.820 -0.162 0.000 2.386 126 A HA 0.526 4.846 4.320 0.001 0.000 0.248 126 A C 0.033 177.373 177.584 -0.408 0.000 1.082 126 A CA 0.048 51.892 52.037 -0.323 0.000 0.789 126 A CB 0.177 18.929 19.000 -0.413 0.000 1.025 126 A HN 0.481 nan 8.150 nan 0.000 0.490 127 E N -0.269 119.572 120.200 -0.598 0.000 2.292 127 E HA 0.555 4.906 4.350 0.001 0.000 0.272 127 E C -1.735 174.349 176.600 -0.859 0.000 0.881 127 E CA -0.221 55.864 56.400 -0.525 0.000 0.754 127 E CB 1.875 31.413 29.700 -0.270 0.000 1.201 127 E HN 0.537 nan 8.360 nan 0.000 0.425 128 F N 0.401 120.027 119.950 -0.539 0.000 2.556 128 F HA 0.846 5.373 4.527 0.001 0.000 0.327 128 F C 0.741 176.075 175.800 -0.777 0.000 1.059 128 F CA -0.459 56.957 58.000 -0.974 0.000 0.953 128 F CB 2.505 40.493 39.000 -1.685 0.000 1.227 128 F HN 0.548 nan 8.300 nan 0.000 0.478 129 G N 0.287 108.735 108.800 -0.587 0.000 2.355 129 G HA2 0.454 4.415 3.960 0.001 0.000 0.296 129 G HA3 0.454 4.415 3.960 0.001 0.000 0.296 129 G C -2.378 172.420 174.900 -0.170 0.000 1.507 129 G CA -0.871 44.112 45.100 -0.195 0.000 0.823 129 G HN 0.275 nan 8.290 nan 0.000 0.569 130 F N 1.729 121.863 119.950 0.306 0.000 2.453 130 F HA 0.403 4.930 4.527 0.001 0.000 0.358 130 F C -1.347 174.561 175.800 0.181 0.000 1.129 130 F CA -2.296 55.846 58.000 0.237 0.000 1.200 130 F CB 2.435 41.556 39.000 0.200 0.000 1.431 130 F HN 0.239 nan 8.300 nan 0.000 0.503 131 P HA -0.059 nan 4.420 nan 0.000 0.242 131 P C 0.841 178.251 177.300 0.182 0.000 1.197 131 P CA 0.740 63.960 63.100 0.201 0.000 0.765 131 P CB 0.453 32.237 31.700 0.141 0.000 0.936 132 E N 0.418 120.745 120.200 0.212 0.000 2.086 132 E HA -0.178 4.173 4.350 0.001 0.000 0.200 132 E C 2.041 178.712 176.600 0.118 0.000 1.012 132 E CA 1.269 57.759 56.400 0.150 0.000 0.812 132 E CB -1.432 28.346 29.700 0.130 0.000 0.743 132 E HN 0.035 nan 8.360 nan 0.000 0.453 133 V N 1.533 121.529 119.914 0.136 0.000 2.380 133 V HA -0.284 3.837 4.120 0.001 0.000 0.251 133 V C 1.239 177.383 176.094 0.084 0.000 1.063 133 V CA 2.040 64.408 62.300 0.113 0.000 1.055 133 V CB -0.347 31.568 31.823 0.153 0.000 0.657 133 V HN 0.324 nan 8.190 nan 0.000 0.455 134 N N -0.052 118.704 118.700 0.094 0.000 2.515 134 N HA 0.065 4.805 4.740 0.001 0.000 0.185 134 N C 1.205 176.750 175.510 0.059 0.000 1.109 134 N CA 0.820 53.912 53.050 0.070 0.000 0.903 134 N CB 0.017 38.549 38.487 0.076 0.000 0.969 134 N HN 0.484 nan 8.380 nan 0.000 0.450 135 L N -0.843 120.420 121.223 0.066 0.000 2.700 135 L HA 0.264 4.604 4.340 0.001 0.000 0.234 135 L C 1.099 177.997 176.870 0.046 0.000 1.156 135 L CA -0.009 54.865 54.840 0.057 0.000 0.946 135 L CB -0.072 42.028 42.059 0.068 0.000 1.216 135 L HN 0.096 nan 8.230 nan 0.000 0.493 136 G N 0.883 109.708 108.800 0.041 0.000 2.179 136 G HA2 -0.276 3.684 3.960 0.001 0.000 0.260 136 G HA3 -0.276 3.684 3.960 0.001 0.000 0.260 136 G C 0.319 175.238 174.900 0.032 0.000 0.977 136 G CA 0.432 45.550 45.100 0.029 0.000 0.641 136 G HN 0.286 nan 8.290 nan 0.000 0.533 137 V N -2.899 117.041 119.914 0.043 0.000 4.781 137 V HA 0.987 5.107 4.120 0.001 0.000 0.288 137 V C 0.306 176.421 176.094 0.035 0.000 1.442 137 V CA -0.075 62.247 62.300 0.037 0.000 0.846 137 V CB 1.611 33.461 31.823 0.045 0.000 1.330 137 V HN 1.244 nan 8.190 nan 0.000 0.450 138 M N -1.925 117.682 119.600 0.011 0.000 2.773 138 M HA 0.741 5.221 4.480 0.001 0.000 0.270 138 M C -3.278 172.971 176.300 -0.085 0.000 1.238 138 M CA -1.614 53.671 55.300 -0.025 0.000 0.832 138 M CB 1.568 34.139 32.600 -0.049 0.000 1.672 138 M HN 0.333 nan 8.290 nan 0.000 0.480 139 P HA 0.275 nan 4.420 nan 0.000 0.268 139 P C 0.198 177.284 177.300 -0.356 0.000 1.204 139 P CA 0.190 63.121 63.100 -0.282 0.000 0.768 139 P CB 0.654 31.975 31.700 -0.631 0.000 0.842 140 G N 1.491 110.029 108.800 -0.436 0.000 3.441 140 G HA2 0.339 4.299 3.960 0.001 0.000 0.263 140 G HA3 0.339 4.299 3.960 0.001 0.000 0.263 140 G C 0.472 174.560 174.900 -1.352 0.000 1.014 140 G CA 0.098 44.725 45.100 -0.788 0.000 0.833 140 G HN 0.576 nan 8.290 nan 0.000 0.514 141 A N -0.040 122.220 122.820 -0.932 0.000 2.855 141 A HA 0.594 4.915 4.320 0.001 0.000 0.301 141 A C 1.462 178.697 177.584 -0.582 0.000 1.076 141 A CA 0.591 52.042 52.037 -0.977 0.000 1.004 141 A CB -0.500 17.502 19.000 -1.664 0.000 1.152 141 A HN 1.392 nan 8.150 nan 0.000 0.531 142 G N -1.187 107.337 108.800 -0.459 0.000 2.176 142 G HA2 -0.207 3.753 3.960 0.001 0.000 0.253 142 G HA3 -0.207 3.753 3.960 0.001 0.000 0.253 142 G C 1.335 176.045 174.900 -0.317 0.000 0.979 142 G CA 0.658 45.578 45.100 -0.300 0.000 0.641 142 G HN 1.409 nan 8.290 nan 0.000 0.530 143 G N 0.613 109.152 108.800 -0.435 0.000 2.446 143 G HA2 -0.041 3.920 3.960 0.001 0.000 0.217 143 G HA3 -0.041 3.920 3.960 0.001 0.000 0.217 143 G C 2.005 176.499 174.900 -0.676 0.000 1.168 143 G CA 2.791 47.504 45.100 -0.646 0.000 0.771 143 G HN 1.554 nan 8.290 nan 0.000 0.551 144 T N -1.620 112.586 114.554 -0.581 0.000 2.833 144 T HA -0.092 4.259 4.350 0.001 0.000 0.269 144 T C 2.230 176.766 174.700 -0.273 0.000 1.054 144 T CA 1.671 63.528 62.100 -0.404 0.000 1.135 144 T CB -0.148 68.532 68.868 -0.313 0.000 0.869 144 T HN 0.226 nan 8.240 nan 0.000 0.466 145 Q N 1.292 120.942 119.800 -0.250 0.000 2.008 145 Q HA 0.148 4.488 4.340 0.001 0.000 0.196 145 Q C 2.704 178.615 176.000 -0.149 0.000 0.973 145 Q CA 1.219 56.917 55.803 -0.174 0.000 0.826 145 Q CB -0.451 28.195 28.738 -0.153 0.000 0.894 145 Q HN 0.586 nan 8.270 nan 0.000 0.439 146 R N 0.334 120.739 120.500 -0.158 0.000 2.096 146 R HA -0.109 4.231 4.340 0.001 0.000 0.235 146 R C 2.363 178.583 176.300 -0.133 0.000 1.127 146 R CA 0.900 56.923 56.100 -0.129 0.000 0.968 146 R CB -0.441 29.786 30.300 -0.122 0.000 0.861 146 R HN 0.108 nan 8.270 nan 0.000 0.440 147 L N 0.635 121.762 121.223 -0.160 0.000 2.017 147 L HA -0.139 4.202 4.340 0.001 0.000 0.208 147 L C 1.973 178.801 176.870 -0.071 0.000 1.073 147 L CA 1.938 56.712 54.840 -0.109 0.000 0.745 147 L CB -0.599 41.431 42.059 -0.049 0.000 0.894 147 L HN 0.066 nan 8.230 nan 0.000 0.432 148 T N -0.548 113.952 114.554 -0.089 0.000 2.788 148 T HA -0.178 4.173 4.350 0.001 0.000 0.268 148 T C 1.863 176.527 174.700 -0.061 0.000 1.044 148 T CA 1.522 63.579 62.100 -0.073 0.000 1.139 148 T CB -0.148 68.662 68.868 -0.098 0.000 0.867 148 T HN 0.338 nan 8.240 nan 0.000 0.454 149 K N 0.576 120.936 120.400 -0.068 0.000 2.148 149 K HA 0.093 4.413 4.320 0.001 0.000 0.204 149 K C 2.136 178.708 176.600 -0.046 0.000 1.050 149 K CA 0.817 57.071 56.287 -0.054 0.000 0.942 149 K CB -0.196 32.271 32.500 -0.056 0.000 0.724 149 K HN 0.317 nan 8.250 nan 0.000 0.446 150 L N 0.514 121.706 121.223 -0.052 0.000 2.131 150 L HA -0.008 4.333 4.340 0.001 0.000 0.206 150 L C 2.087 178.939 176.870 -0.030 0.000 1.087 150 L CA 0.885 55.697 54.840 -0.046 0.000 0.767 150 L CB -0.032 41.990 42.059 -0.062 0.000 0.917 150 L HN 0.219 nan 8.230 nan 0.000 0.441 151 I N -3.835 116.725 120.570 -0.018 0.000 4.147 151 I HA 0.521 4.692 4.170 0.001 0.000 0.329 151 I C 0.562 176.686 176.117 0.012 0.000 1.424 151 I CA -0.208 61.097 61.300 0.008 0.000 1.127 151 I CB 0.363 38.388 38.000 0.042 0.000 1.128 151 I HN 0.098 nan 8.210 nan 0.000 0.417 152 G N 2.914 111.708 108.800 -0.010 0.000 2.712 152 G HA2 -0.156 3.804 3.960 0.001 0.000 0.686 152 G HA3 -0.156 3.804 3.960 0.001 0.000 0.686 152 G C -2.134 172.747 174.900 -0.031 0.000 1.321 152 G CA -0.222 44.867 45.100 -0.019 0.000 0.813 152 G HN 0.120 nan 8.290 nan 0.000 0.599 153 P HA -0.085 nan 4.420 nan 0.000 0.219 153 P C 1.607 178.837 177.300 -0.117 0.000 1.150 153 P CA 1.244 64.287 63.100 -0.095 0.000 0.814 153 P CB 0.110 31.752 31.700 -0.097 0.000 0.787 154 K N 0.557 120.908 120.400 -0.082 0.000 1.985 154 K HA -0.082 4.238 4.320 0.001 0.000 0.210 154 K C 2.399 178.954 176.600 -0.075 0.000 1.047 154 K CA 1.323 57.557 56.287 -0.088 0.000 0.932 154 K CB -0.586 31.884 32.500 -0.049 0.000 0.716 154 K HN 0.183 nan 8.250 nan 0.000 0.439 155 R N 0.356 120.853 120.500 -0.005 0.000 2.092 155 R HA -0.011 4.330 4.340 0.001 0.000 0.231 155 R C 2.401 178.803 176.300 0.170 0.000 1.119 155 R CA 1.024 57.170 56.100 0.077 0.000 0.970 155 R CB -0.322 30.077 30.300 0.166 0.000 0.864 155 R HN 0.191 nan 8.270 nan 0.000 0.440 156 A N 1.352 124.235 122.820 0.104 0.000 1.877 156 A HA -0.143 4.178 4.320 0.001 0.000 0.216 156 A C 2.152 179.738 177.584 0.004 0.000 1.186 156 A CA 1.103 53.207 52.037 0.111 0.000 0.620 156 A CB -0.573 18.424 19.000 -0.007 0.000 0.822 156 A HN 0.199 nan 8.150 nan 0.000 0.443 157 L N -0.879 120.222 121.223 -0.203 0.000 2.083 157 L HA -0.222 4.119 4.340 0.001 0.000 0.209 157 L C 2.703 179.372 176.870 -0.336 0.000 1.083 157 L CA 1.897 56.436 54.840 -0.502 0.000 0.752 157 L CB -0.418 41.138 42.059 -0.838 0.000 0.899 157 L HN 0.622 nan 8.230 nan 0.000 0.433 158 E N -0.415 119.668 120.200 -0.195 0.000 2.038 158 E HA -0.264 4.087 4.350 0.001 0.000 0.195 158 E C 2.089 178.617 176.600 -0.120 0.000 1.000 158 E CA 1.868 58.169 56.400 -0.166 0.000 0.803 158 E CB -0.203 29.308 29.700 -0.316 0.000 0.750 158 E HN 0.446 nan 8.360 nan 0.000 0.448 159 W N 0.601 121.945 121.300 0.072 0.000 2.381 159 W HA -0.083 4.577 4.660 0.001 0.000 0.301 159 W C 2.238 178.871 176.519 0.190 0.000 1.205 159 W CA 0.413 57.844 57.345 0.143 0.000 1.285 159 W CB -0.280 29.289 29.460 0.182 0.000 1.133 159 W HN 0.125 nan 8.180 nan 0.000 0.521 160 L N -1.720 119.703 121.223 0.333 0.000 2.156 160 L HA -0.150 4.190 4.340 0.001 0.000 0.208 160 L C 2.188 179.240 176.870 0.304 0.000 1.095 160 L CA 0.786 55.773 54.840 0.245 0.000 0.770 160 L CB -0.686 41.395 42.059 0.036 0.000 0.914 160 L HN 0.088 nan 8.230 nan 0.000 0.439 161 W N 0.165 121.511 121.300 0.076 0.000 2.518 161 W HA -0.040 4.620 4.660 0.001 0.000 0.273 161 W C 2.796 179.339 176.519 0.039 0.000 1.247 161 W CA 1.511 58.877 57.345 0.036 0.000 1.288 161 W CB -0.928 28.534 29.460 0.004 0.000 1.107 161 W HN 0.296 nan 8.180 nan 0.000 0.586 162 T N -4.257 110.458 114.554 0.269 0.000 3.031 162 T HA 0.278 4.628 4.350 0.001 0.000 0.254 162 T C 1.808 176.614 174.700 0.176 0.000 1.060 162 T CA 1.109 63.304 62.100 0.159 0.000 1.135 162 T CB -0.129 68.781 68.868 0.070 0.000 0.896 162 T HN 0.213 nan 8.240 nan 0.000 0.472 163 G N 1.772 110.724 108.800 0.252 0.000 2.148 163 G HA2 -0.037 3.924 3.960 0.001 0.000 0.254 163 G HA3 -0.037 3.924 3.960 0.001 0.000 0.254 163 G C 0.334 175.392 174.900 0.263 0.000 0.981 163 G CA 0.127 45.390 45.100 0.271 0.000 0.670 163 G HN 1.192 nan 8.290 nan 0.000 0.528 164 A N -0.237 122.755 122.820 0.287 0.000 2.406 164 A HA 0.668 4.989 4.320 0.001 0.000 0.243 164 A C 0.890 178.721 177.584 0.412 0.000 1.082 164 A CA 0.270 52.482 52.037 0.292 0.000 0.786 164 A CB 0.295 19.418 19.000 0.204 0.000 1.029 164 A HN 0.568 nan 8.150 nan 0.000 0.495 165 R N 0.251 120.920 120.500 0.280 0.000 2.459 165 R HA 0.445 4.786 4.340 0.001 0.000 0.281 165 R C -0.235 176.179 176.300 0.190 0.000 1.050 165 R CA -0.208 55.985 56.100 0.154 0.000 1.055 165 R CB 1.075 31.402 30.300 0.044 0.000 1.045 165 R HN 0.818 nan 8.270 nan 0.000 0.495 166 M N 2.005 121.544 119.600 -0.102 0.000 2.294 166 M HA 0.228 4.708 4.480 0.001 0.000 0.335 166 M C -0.298 175.943 176.300 -0.097 0.000 1.079 166 M CA -0.453 54.693 55.300 -0.257 0.000 0.982 166 M CB 1.746 33.876 32.600 -0.784 0.000 1.651 166 M HN 0.769 nan 8.290 nan 0.000 0.437 167 S N 3.681 119.367 115.700 -0.023 0.000 2.600 167 S HA 0.419 4.889 4.470 0.001 0.000 0.265 167 S C 1.019 175.640 174.600 0.036 0.000 1.325 167 S CA -0.121 58.077 58.200 -0.003 0.000 1.002 167 S CB 1.252 64.462 63.200 0.016 0.000 0.921 167 S HN 0.840 nan 8.310 nan 0.000 0.554 168 A N 1.468 124.322 122.820 0.057 0.000 1.933 168 A HA -0.095 4.226 4.320 0.001 0.000 0.218 168 A C 2.164 179.768 177.584 0.034 0.000 1.175 168 A CA 1.732 53.846 52.037 0.129 0.000 0.628 168 A CB -0.869 18.180 19.000 0.082 0.000 0.814 168 A HN 0.962 nan 8.150 nan 0.000 0.444 169 K N -0.179 120.229 120.400 0.015 0.000 2.057 169 K HA -0.215 4.106 4.320 0.001 0.000 0.207 169 K C 2.040 178.637 176.600 -0.005 0.000 1.049 169 K CA 1.775 58.065 56.287 0.004 0.000 0.931 169 K CB -0.180 32.326 32.500 0.010 0.000 0.714 169 K HN 0.599 nan 8.250 nan 0.000 0.440 170 E N -0.187 120.012 120.200 -0.002 0.000 2.106 170 E HA -0.150 4.201 4.350 0.001 0.000 0.192 170 E C 1.720 178.281 176.600 -0.066 0.000 0.984 170 E CA 0.964 57.362 56.400 -0.003 0.000 0.806 170 E CB -0.101 29.621 29.700 0.036 0.000 0.750 170 E HN 0.432 nan 8.360 nan 0.000 0.458 171 A N 1.066 123.811 122.820 -0.126 0.000 1.933 171 A HA -0.240 4.081 4.320 0.001 0.000 0.218 171 A C 2.074 179.559 177.584 -0.165 0.000 1.175 171 A CA 1.683 53.582 52.037 -0.230 0.000 0.628 171 A CB -0.558 18.186 19.000 -0.426 0.000 0.814 171 A HN 0.469 nan 8.150 nan 0.000 0.444 172 E N -0.198 119.940 120.200 -0.103 0.000 2.107 172 E HA -0.222 4.129 4.350 0.001 0.000 0.191 172 E C 2.059 178.629 176.600 -0.050 0.000 0.982 172 E CA 1.151 57.508 56.400 -0.072 0.000 0.809 172 E CB -0.180 29.495 29.700 -0.043 0.000 0.756 172 E HN 0.770 nan 8.360 nan 0.000 0.459 173 Q N 0.089 119.869 119.800 -0.034 0.000 2.167 173 Q HA -0.098 4.242 4.340 0.001 0.000 0.202 173 Q C 2.237 178.227 176.000 -0.016 0.000 0.970 173 Q CA 0.976 56.770 55.803 -0.015 0.000 0.855 173 Q CB 0.030 28.771 28.738 0.005 0.000 0.911 173 Q HN 0.376 nan 8.270 nan 0.000 0.438 174 L N -0.869 120.334 121.223 -0.033 0.000 2.492 174 L HA 0.091 4.431 4.340 0.001 0.000 0.223 174 L C 1.171 178.015 176.870 -0.045 0.000 1.132 174 L CA 0.550 55.372 54.840 -0.030 0.000 0.850 174 L CB -0.031 42.002 42.059 -0.043 0.000 0.966 174 L HN 0.456 nan 8.230 nan 0.000 0.454 175 G N -0.138 108.626 108.800 -0.060 0.000 2.141 175 G HA2 -0.263 3.697 3.960 0.001 0.000 0.231 175 G HA3 -0.263 3.697 3.960 0.001 0.000 0.231 175 G C 0.701 175.551 174.900 -0.083 0.000 0.984 175 G CA 0.332 45.396 45.100 -0.060 0.000 0.660 175 G HN 0.326 nan 8.290 nan 0.000 0.525 176 I N -0.468 120.028 120.570 -0.123 0.000 2.429 176 I HA 0.113 4.283 4.170 0.001 0.000 0.247 176 I C 1.221 177.223 176.117 -0.191 0.000 1.099 176 I CA 0.669 61.872 61.300 -0.162 0.000 1.422 176 I CB 0.016 37.880 38.000 -0.227 0.000 1.112 176 I HN 0.061 nan 8.210 nan 0.000 0.430 177 V N 2.236 122.023 119.914 -0.212 0.000 2.532 177 V HA 0.176 4.297 4.120 0.001 0.000 0.295 177 V C 0.713 176.750 176.094 -0.095 0.000 1.041 177 V CA -0.425 61.770 62.300 -0.173 0.000 0.926 177 V CB 1.543 33.258 31.823 -0.180 0.000 0.992 177 V HN 0.252 nan 8.190 nan 0.000 0.457 178 N N 2.770 121.430 118.700 -0.067 0.000 2.368 178 N HA 0.093 4.833 4.740 0.001 0.000 0.176 178 N C 0.649 176.140 175.510 -0.032 0.000 1.021 178 N CA 0.412 53.436 53.050 -0.044 0.000 0.888 178 N CB 0.704 39.171 38.487 -0.034 0.000 0.995 178 N HN 0.547 nan 8.380 nan 0.000 0.437 179 R N 0.531 121.014 120.500 -0.028 0.000 2.604 179 R HA 0.369 4.709 4.340 0.001 0.000 0.270 179 R C -1.966 174.327 176.300 -0.012 0.000 1.052 179 R CA -0.332 55.757 56.100 -0.017 0.000 0.902 179 R CB 1.763 32.055 30.300 -0.013 0.000 1.233 179 R HN -0.271 nan 8.270 nan 0.000 0.455 180 V N 4.860 124.769 119.914 -0.008 0.000 2.495 180 V HA 0.597 4.718 4.120 0.001 0.000 0.298 180 V C -0.130 175.961 176.094 -0.004 0.000 1.031 180 V CA -0.555 61.743 62.300 -0.003 0.000 0.871 180 V CB 1.528 33.350 31.823 -0.001 0.000 0.988 180 V HN 0.608 nan 8.190 nan 0.000 0.432 181 V N 1.423 121.334 119.914 -0.005 0.000 3.160 181 V HA 0.759 4.879 4.120 0.001 0.000 0.310 181 V C 0.083 176.172 176.094 -0.008 0.000 1.181 181 V CA -0.848 61.448 62.300 -0.006 0.000 1.047 181 V CB 1.958 33.778 31.823 -0.005 0.000 1.068 181 V HN 0.784 nan 8.190 nan 0.000 0.441 182 S N 1.603 117.299 115.700 -0.007 0.000 2.558 182 S HA 0.250 4.720 4.470 0.001 0.000 0.288 182 S C -1.226 173.368 174.600 -0.009 0.000 1.318 182 S CA 0.143 58.338 58.200 -0.008 0.000 1.056 182 S CB 0.692 63.889 63.200 -0.005 0.000 0.853 182 S HN 0.776 nan 8.310 nan 0.000 0.505 183 P HA -0.196 nan 4.420 nan 0.000 0.217 183 P C 1.092 178.388 177.300 -0.007 0.000 1.162 183 P CA 1.545 64.637 63.100 -0.014 0.000 0.901 183 P CB -0.010 31.681 31.700 -0.016 0.000 0.793 184 E N -0.740 119.457 120.200 -0.005 0.000 2.511 184 E HA -0.019 4.331 4.350 0.001 0.000 0.196 184 E C 1.483 178.083 176.600 -0.000 0.000 1.066 184 E CA 0.566 56.965 56.400 -0.002 0.000 0.871 184 E CB -0.757 28.942 29.700 -0.002 0.000 0.863 184 E HN 0.365 nan 8.360 nan 0.000 0.520 185 L N 0.284 121.506 121.223 -0.001 0.000 2.693 185 L HA 0.125 4.466 4.340 0.001 0.000 0.235 185 L C 1.927 178.798 176.870 0.001 0.000 1.127 185 L CA -0.213 54.627 54.840 -0.000 0.000 0.914 185 L CB -0.110 41.948 42.059 -0.001 0.000 1.193 185 L HN 0.058 nan 8.230 nan 0.000 0.502 186 L N 0.573 121.797 121.223 0.001 0.000 1.963 186 L HA -0.280 4.061 4.340 0.001 0.000 0.220 186 L C 2.489 179.364 176.870 0.008 0.000 1.076 186 L CA 2.209 57.051 54.840 0.003 0.000 0.772 186 L CB -0.349 41.713 42.059 0.005 0.000 0.892 186 L HN 0.190 nan 8.230 nan 0.000 0.435 187 M N -0.809 118.798 119.600 0.012 0.000 2.132 187 M HA -0.188 4.293 4.480 0.001 0.000 0.263 187 M C 2.295 178.599 176.300 0.007 0.000 1.065 187 M CA 1.733 57.040 55.300 0.013 0.000 1.122 187 M CB -1.264 31.345 32.600 0.016 0.000 1.365 187 M HN 0.498 nan 8.290 nan 0.000 0.411 188 E N 0.053 120.256 120.200 0.005 0.000 2.077 188 E HA -0.206 4.144 4.350 0.001 0.000 0.193 188 E C 1.911 178.512 176.600 0.001 0.000 0.989 188 E CA 1.126 57.527 56.400 0.002 0.000 0.800 188 E CB 0.212 29.913 29.700 0.002 0.000 0.746 188 E HN 0.310 nan 8.360 nan 0.000 0.452 189 E N -0.149 120.052 120.200 0.001 0.000 2.072 189 E HA -0.124 4.227 4.350 0.001 0.000 0.191 189 E C 2.192 178.791 176.600 -0.001 0.000 0.985 189 E CA 1.437 57.836 56.400 -0.000 0.000 0.801 189 E CB -0.338 29.361 29.700 -0.001 0.000 0.750 189 E HN 0.272 nan 8.360 nan 0.000 0.452 190 T N 1.331 115.886 114.554 0.001 0.000 2.788 190 T HA -0.132 4.218 4.350 0.001 0.000 0.268 190 T C 1.770 176.468 174.700 -0.003 0.000 1.044 190 T CA 1.103 63.204 62.100 0.001 0.000 1.139 190 T CB -0.043 68.830 68.868 0.008 0.000 0.867 190 T HN 0.058 nan 8.240 nan 0.000 0.454 191 M N 0.626 120.224 119.600 -0.004 0.000 2.296 191 M HA 0.091 4.572 4.480 0.001 0.000 0.265 191 M C 2.238 178.532 176.300 -0.009 0.000 1.064 191 M CA 1.077 56.371 55.300 -0.010 0.000 1.109 191 M CB -0.977 31.618 32.600 -0.009 0.000 1.396 191 M HN 0.181 nan 8.290 nan 0.000 0.430 192 R N 0.322 120.819 120.500 -0.005 0.000 2.066 192 R HA -0.159 4.181 4.340 0.001 0.000 0.232 192 R C 2.199 178.496 176.300 -0.004 0.000 1.131 192 R CA 1.218 57.316 56.100 -0.003 0.000 0.955 192 R CB -0.315 29.984 30.300 -0.001 0.000 0.851 192 R HN 0.257 nan 8.270 nan 0.000 0.432 193 L N 0.662 121.883 121.223 -0.005 0.000 2.017 193 L HA -0.025 4.315 4.340 0.001 0.000 0.208 193 L C 2.255 179.120 176.870 -0.009 0.000 1.073 193 L CA 2.244 57.080 54.840 -0.005 0.000 0.745 193 L CB -0.799 41.256 42.059 -0.006 0.000 0.894 193 L HN 0.232 nan 8.230 nan 0.000 0.432 194 A N -0.340 122.472 122.820 -0.012 0.000 1.908 194 A HA -0.099 4.222 4.320 0.001 0.000 0.218 194 A C 2.343 179.915 177.584 -0.020 0.000 1.181 194 A CA 1.698 53.723 52.037 -0.020 0.000 0.627 194 A CB -1.686 17.296 19.000 -0.029 0.000 0.818 194 A HN 0.569 nan 8.150 nan 0.000 0.445 195 G N -0.552 108.239 108.800 -0.015 0.000 2.446 195 G HA2 -0.245 3.715 3.960 0.001 0.000 0.217 195 G HA3 -0.245 3.715 3.960 0.001 0.000 0.217 195 G C 1.757 176.655 174.900 -0.003 0.000 1.168 195 G CA 0.900 45.993 45.100 -0.011 0.000 0.771 195 G HN 0.571 nan 8.290 nan 0.000 0.551 196 R N -0.241 120.258 120.500 -0.000 0.000 2.091 196 R HA 0.057 4.398 4.340 0.001 0.000 0.238 196 R C 2.641 178.944 176.300 0.004 0.000 1.136 196 R CA 0.889 56.993 56.100 0.007 0.000 0.959 196 R CB -0.512 29.791 30.300 0.006 0.000 0.856 196 R HN 0.327 nan 8.270 nan 0.000 0.437 197 L N 0.158 121.377 121.223 -0.006 0.000 2.083 197 L HA -0.125 4.216 4.340 0.001 0.000 0.209 197 L C 2.540 179.401 176.870 -0.015 0.000 1.083 197 L CA 1.050 55.882 54.840 -0.013 0.000 0.752 197 L CB -0.509 41.539 42.059 -0.017 0.000 0.899 197 L HN 0.248 nan 8.230 nan 0.000 0.433 198 A N -0.753 122.059 122.820 -0.012 0.000 2.125 198 A HA -0.151 4.170 4.320 0.001 0.000 0.219 198 A C 1.990 179.579 177.584 0.008 0.000 1.156 198 A CA 1.206 53.237 52.037 -0.010 0.000 0.671 198 A CB -0.223 18.768 19.000 -0.015 0.000 0.794 198 A HN 0.338 nan 8.150 nan 0.000 0.459 199 E N 0.087 120.299 120.200 0.020 0.000 2.447 199 E HA 0.021 4.372 4.350 0.001 0.000 0.195 199 E C 0.347 176.993 176.600 0.076 0.000 1.028 199 E CA 0.167 56.601 56.400 0.057 0.000 0.876 199 E CB -0.042 29.694 29.700 0.059 0.000 0.885 199 E HN 0.594 nan 8.360 nan 0.000 0.500 200 Q N 0.934 120.738 119.800 0.006 0.000 2.368 200 Q HA 0.204 4.544 4.340 0.001 0.000 0.237 200 Q C -2.242 173.646 176.000 -0.185 0.000 0.987 200 Q CA -2.066 53.690 55.803 -0.079 0.000 0.896 200 Q CB -0.270 28.417 28.738 -0.085 0.000 1.241 200 Q HN -0.084 nan 8.270 nan 0.000 0.485 201 P HA 0.007 nan 4.420 nan 0.000 0.260 201 P C -1.923 175.231 177.300 -0.243 0.000 1.207 201 P CA -0.698 62.089 63.100 -0.521 0.000 0.780 201 P CB 0.156 31.347 31.700 -0.849 0.000 0.789 202 P HA -0.181 nan 4.420 nan 0.000 0.216 202 P C 1.342 178.597 177.300 -0.076 0.000 1.153 202 P CA 1.351 64.404 63.100 -0.078 0.000 0.858 202 P CB -0.094 31.583 31.700 -0.039 0.000 0.789 203 L N -1.411 119.759 121.223 -0.088 0.000 2.093 203 L HA -0.146 4.194 4.340 0.001 0.000 0.208 203 L C 2.475 179.293 176.870 -0.087 0.000 1.085 203 L CA 1.434 56.229 54.840 -0.075 0.000 0.755 203 L CB -1.061 40.952 42.059 -0.077 0.000 0.904 203 L HN -0.048 nan 8.230 nan 0.000 0.435 204 A N 0.169 122.910 122.820 -0.132 0.000 1.877 204 A HA -0.164 4.156 4.320 0.001 0.000 0.216 204 A C 2.229 179.762 177.584 -0.084 0.000 1.186 204 A CA 1.368 53.330 52.037 -0.125 0.000 0.620 204 A CB -0.696 18.189 19.000 -0.191 0.000 0.822 204 A HN 0.338 nan 8.150 nan 0.000 0.443 205 L N -1.092 120.078 121.223 -0.088 0.000 2.046 205 L HA -0.202 4.138 4.340 0.001 0.000 0.208 205 L C 2.834 179.684 176.870 -0.032 0.000 1.077 205 L CA 1.841 56.647 54.840 -0.057 0.000 0.747 205 L CB -0.599 41.427 42.059 -0.055 0.000 0.896 205 L HN 0.491 nan 8.230 nan 0.000 0.432 206 R N 0.405 120.887 120.500 -0.029 0.000 2.080 206 R HA -0.202 4.139 4.340 0.001 0.000 0.236 206 R C 2.279 178.582 176.300 0.005 0.000 1.137 206 R CA 1.635 57.730 56.100 -0.008 0.000 0.943 206 R CB -0.190 30.105 30.300 -0.008 0.000 0.846 206 R HN 0.173 nan 8.270 nan 0.000 0.431 207 L N 0.715 121.935 121.223 -0.005 0.000 2.201 207 L HA -0.057 4.284 4.340 0.001 0.000 0.212 207 L C 2.167 179.050 176.870 0.022 0.000 1.105 207 L CA 1.304 56.149 54.840 0.008 0.000 0.775 207 L CB -0.321 41.727 42.059 -0.018 0.000 0.913 207 L HN 0.272 nan 8.230 nan 0.000 0.440 208 I N -0.775 119.797 120.570 0.004 0.000 2.286 208 I HA -0.288 3.883 4.170 0.001 0.000 0.245 208 I C 2.528 178.649 176.117 0.008 0.000 1.104 208 I CA 0.976 62.279 61.300 0.005 0.000 1.397 208 I CB -0.214 37.779 38.000 -0.011 0.000 1.072 208 I HN 0.260 nan 8.210 nan 0.000 0.417 209 K N 1.371 121.774 120.400 0.005 0.000 2.063 209 K HA -0.222 4.099 4.320 0.001 0.000 0.208 209 K C 1.896 178.502 176.600 0.009 0.000 1.048 209 K CA 1.645 57.934 56.287 0.003 0.000 0.928 209 K CB -0.013 32.490 32.500 0.005 0.000 0.713 209 K HN 0.325 nan 8.250 nan 0.000 0.442 210 E N 0.052 120.277 120.200 0.041 0.000 2.077 210 E HA -0.202 4.149 4.350 0.001 0.000 0.193 210 E C 2.057 178.684 176.600 0.046 0.000 0.989 210 E CA 1.099 57.542 56.400 0.072 0.000 0.800 210 E CB -0.171 29.652 29.700 0.206 0.000 0.746 210 E HN 0.465 nan 8.360 nan 0.000 0.452 211 A N 1.141 124.018 122.820 0.095 0.000 1.902 211 A HA -0.151 4.170 4.320 0.001 0.000 0.217 211 A C 2.539 180.092 177.584 -0.052 0.000 1.181 211 A CA 1.243 53.316 52.037 0.061 0.000 0.623 211 A CB -0.718 18.318 19.000 0.060 0.000 0.818 211 A HN 0.116 nan 8.150 nan 0.000 0.443 212 V N 0.088 119.979 119.914 -0.038 0.000 2.343 212 V HA -0.326 3.794 4.120 0.001 0.000 0.247 212 V C 2.640 178.688 176.094 -0.078 0.000 1.051 212 V CA 2.274 64.543 62.300 -0.050 0.000 1.036 212 V CB -0.914 30.890 31.823 -0.031 0.000 0.654 212 V HN 0.652 nan 8.190 nan 0.000 0.451 213 Q N -0.494 119.252 119.800 -0.090 0.000 2.124 213 Q HA -0.193 4.148 4.340 0.001 0.000 0.202 213 Q C 2.339 178.231 176.000 -0.179 0.000 0.977 213 Q CA 1.097 56.837 55.803 -0.105 0.000 0.850 213 Q CB -0.177 28.507 28.738 -0.091 0.000 0.901 213 Q HN 0.483 nan 8.270 nan 0.000 0.429 214 K N 0.572 120.770 120.400 -0.337 0.000 2.103 214 K HA -0.016 4.305 4.320 0.001 0.000 0.204 214 K C 1.997 178.403 176.600 -0.323 0.000 1.052 214 K CA 1.089 56.996 56.287 -0.634 0.000 0.945 214 K CB -0.480 31.276 32.500 -1.239 0.000 0.722 214 K HN 0.165 nan 8.250 nan 0.000 0.443 215 A N 1.254 123.959 122.820 -0.193 0.000 1.940 215 A HA -0.130 4.191 4.320 0.001 0.000 0.219 215 A C 2.484 180.048 177.584 -0.034 0.000 1.176 215 A CA 1.609 53.598 52.037 -0.081 0.000 0.631 215 A CB -0.675 18.290 19.000 -0.059 0.000 0.814 215 A HN 0.057 nan 8.150 nan 0.000 0.446 216 V N 0.436 120.324 119.914 -0.043 0.000 2.343 216 V HA -0.220 3.900 4.120 0.001 0.000 0.247 216 V C 2.061 178.160 176.094 0.009 0.000 1.051 216 V CA 2.321 64.609 62.300 -0.021 0.000 1.036 216 V CB -0.618 31.187 31.823 -0.030 0.000 0.654 216 V HN 0.561 nan 8.190 nan 0.000 0.451 217 D N -2.181 118.245 120.400 0.043 0.000 2.320 217 D HA 0.019 4.660 4.640 0.001 0.000 0.228 217 D C 0.693 177.094 176.300 0.169 0.000 0.978 217 D CA 0.293 54.353 54.000 0.101 0.000 0.905 217 D CB -0.324 40.556 40.800 0.134 0.000 1.051 217 D HN 0.336 nan 8.370 nan 0.000 0.471 218 Y N 1.669 121.927 120.300 -0.070 0.000 2.683 218 Y HA 0.134 4.684 4.550 0.001 0.000 0.340 218 Y C -1.550 174.336 175.900 -0.023 0.000 1.245 218 Y CA -1.702 56.367 58.100 -0.053 0.000 1.485 218 Y CB -0.786 37.632 38.460 -0.071 0.000 1.328 218 Y HN -0.104 nan 8.280 nan 0.000 0.603 219 P HA -0.007 nan 4.420 nan 0.000 0.272 219 P C 0.706 178.085 177.300 0.131 0.000 1.230 219 P CA -0.417 62.741 63.100 0.097 0.000 0.788 219 P CB 0.703 32.448 31.700 0.075 0.000 0.949 220 L N 2.610 123.897 121.223 0.106 0.000 1.971 220 L HA -0.243 4.097 4.340 0.001 0.000 0.215 220 L C 2.124 179.071 176.870 0.129 0.000 1.072 220 L CA 2.039 56.938 54.840 0.099 0.000 0.758 220 L CB -1.630 40.477 42.059 0.081 0.000 0.889 220 L HN 0.386 nan 8.230 nan 0.000 0.433 221 Y N 0.536 120.858 120.300 0.038 0.000 2.081 221 Y HA -0.289 4.262 4.550 0.001 0.000 0.280 221 Y C 2.492 178.433 175.900 0.068 0.000 1.163 221 Y CA 2.361 60.483 58.100 0.037 0.000 1.135 221 Y CB -0.236 38.238 38.460 0.024 0.000 0.970 221 Y HN 0.345 nan 8.280 nan 0.000 0.498 222 E N -0.414 119.828 120.200 0.070 0.000 2.150 222 E HA -0.089 4.262 4.350 0.001 0.000 0.193 222 E C 2.467 179.180 176.600 0.187 0.000 0.985 222 E CA 0.962 57.398 56.400 0.060 0.000 0.814 222 E CB -0.906 28.874 29.700 0.134 0.000 0.752 222 E HN 0.623 nan 8.360 nan 0.000 0.466 223 G N 0.840 109.755 108.800 0.192 0.000 2.418 223 G HA2 -0.246 3.715 3.960 0.001 0.000 0.217 223 G HA3 -0.246 3.715 3.960 0.001 0.000 0.217 223 G C 1.666 176.572 174.900 0.010 0.000 1.158 223 G CA 0.738 45.887 45.100 0.081 0.000 0.771 223 G HN 0.180 nan 8.290 nan 0.000 0.545 224 M N 0.065 119.641 119.600 -0.040 0.000 2.296 224 M HA -0.033 4.448 4.480 0.001 0.000 0.265 224 M C 2.728 178.940 176.300 -0.148 0.000 1.064 224 M CA 0.853 56.095 55.300 -0.096 0.000 1.109 224 M CB -0.125 32.412 32.600 -0.104 0.000 1.396 224 M HN 0.158 nan 8.290 nan 0.000 0.430 225 Q N -0.528 119.165 119.800 -0.178 0.000 2.119 225 Q HA -0.141 4.200 4.340 0.001 0.000 0.201 225 Q C 1.965 177.913 176.000 -0.087 0.000 0.972 225 Q CA 1.568 57.262 55.803 -0.182 0.000 0.847 225 Q CB -0.381 28.241 28.738 -0.195 0.000 0.903 225 Q HN 0.499 nan 8.270 nan 0.000 0.433 226 F N 1.870 121.743 119.950 -0.128 0.000 2.163 226 F HA -0.135 4.392 4.527 0.001 0.000 0.297 226 F C 2.399 178.106 175.800 -0.156 0.000 1.094 226 F CA 1.493 59.419 58.000 -0.123 0.000 1.290 226 F CB -0.035 38.860 39.000 -0.176 0.000 1.017 226 F HN 0.107 nan 8.300 nan 0.000 0.483 227 E N 0.872 121.050 120.200 -0.038 0.000 2.049 227 E HA -0.312 4.038 4.350 0.001 0.000 0.198 227 E C 2.408 178.891 176.600 -0.194 0.000 1.007 227 E CA 1.934 58.277 56.400 -0.095 0.000 0.809 227 E CB -0.276 29.388 29.700 -0.060 0.000 0.749 227 E HN 0.559 nan 8.360 nan 0.000 0.450 228 R N 0.134 120.468 120.500 -0.277 0.000 2.120 228 R HA -0.084 4.256 4.340 0.001 0.000 0.234 228 R C 2.057 177.930 176.300 -0.712 0.000 1.123 228 R CA 0.989 56.835 56.100 -0.424 0.000 0.975 228 R CB -0.239 29.778 30.300 -0.471 0.000 0.866 228 R HN -0.027 nan 8.270 nan 0.000 0.446 229 K N 0.881 120.911 120.400 -0.616 0.000 2.097 229 K HA -0.035 4.286 4.320 0.001 0.000 0.205 229 K C 1.526 177.931 176.600 -0.326 0.000 1.050 229 K CA 1.057 57.020 56.287 -0.539 0.000 0.938 229 K CB -0.283 31.973 32.500 -0.408 0.000 0.718 229 K HN 0.233 nan 8.250 nan 0.000 0.442 230 N N 0.548 119.046 118.700 -0.335 0.000 2.270 230 N HA -0.097 4.643 4.740 0.001 0.000 0.181 230 N C 1.526 177.037 175.510 0.000 0.000 1.016 230 N CA 0.501 53.437 53.050 -0.190 0.000 0.870 230 N CB -0.314 38.049 38.487 -0.207 0.000 0.979 230 N HN 0.089 nan 8.380 nan 0.000 0.431 231 F N 0.829 120.705 119.950 -0.124 0.000 2.102 231 F HA -0.226 4.302 4.527 0.001 0.000 0.298 231 F C 1.771 177.734 175.800 0.272 0.000 1.105 231 F CA 1.362 59.398 58.000 0.059 0.000 1.239 231 F CB -0.362 38.636 39.000 -0.003 0.000 0.991 231 F HN -0.003 nan 8.300 nan 0.000 0.474 232 Y N 0.585 120.960 120.300 0.125 0.000 2.128 232 Y HA -0.226 4.325 4.550 0.001 0.000 0.284 232 Y C 2.538 178.459 175.900 0.035 0.000 1.154 232 Y CA 1.129 59.228 58.100 -0.003 0.000 1.149 232 Y CB -1.495 36.959 38.460 -0.009 0.000 0.976 232 Y HN 0.102 nan 8.280 nan 0.000 0.505 233 L N -0.669 120.662 121.223 0.180 0.000 2.079 233 L HA -0.254 4.087 4.340 0.001 0.000 0.210 233 L C 2.330 179.236 176.870 0.059 0.000 1.081 233 L CA 1.068 55.959 54.840 0.086 0.000 0.752 233 L CB -0.753 41.314 42.059 0.015 0.000 0.896 233 L HN 0.210 nan 8.230 nan 0.000 0.433 234 L N -1.487 119.759 121.223 0.037 0.000 2.265 234 L HA -0.195 4.146 4.340 0.001 0.000 0.215 234 L C 1.832 178.608 176.870 -0.156 0.000 1.117 234 L CA 0.892 55.679 54.840 -0.088 0.000 0.782 234 L CB -0.357 41.589 42.059 -0.188 0.000 0.914 234 L HN 0.170 nan 8.230 nan 0.000 0.441 235 F N -0.455 119.395 119.950 -0.167 0.000 2.804 235 F HA 0.064 4.591 4.527 0.001 0.000 0.303 235 F C 1.955 177.707 175.800 -0.081 0.000 1.154 235 F CA 0.433 58.349 58.000 -0.141 0.000 1.401 235 F CB -0.413 38.488 39.000 -0.166 0.000 1.106 235 F HN -0.021 nan 8.300 nan 0.000 0.568 236 A N -0.909 121.945 122.820 0.056 0.000 2.348 236 A HA 0.219 4.539 4.320 0.001 0.000 0.224 236 A C 1.095 178.674 177.584 -0.007 0.000 1.227 236 A CA 0.216 52.270 52.037 0.029 0.000 0.885 236 A CB -0.419 18.598 19.000 0.029 0.000 0.933 236 A HN 0.174 nan 8.150 nan 0.000 0.506 237 S N -0.806 114.867 115.700 -0.044 0.000 2.578 237 S HA 0.390 4.860 4.470 0.001 0.000 0.283 237 S C 0.375 174.943 174.600 -0.052 0.000 1.195 237 S CA -0.331 57.838 58.200 -0.051 0.000 1.050 237 S CB 1.301 64.457 63.200 -0.073 0.000 1.012 237 S HN 0.344 nan 8.310 nan 0.000 0.511 238 E N 0.966 121.153 120.200 -0.021 0.000 2.150 238 E HA -0.137 4.213 4.350 0.001 0.000 0.193 238 E C 0.734 177.344 176.600 0.016 0.000 0.985 238 E CA 1.096 57.493 56.400 -0.005 0.000 0.814 238 E CB -0.115 29.590 29.700 0.009 0.000 0.752 238 E HN 0.678 nan 8.360 nan 0.000 0.466 239 D N 0.658 121.083 120.400 0.042 0.000 2.178 239 D HA -0.178 4.463 4.640 0.001 0.000 0.201 239 D C 1.908 178.259 176.300 0.085 0.000 0.980 239 D CA 0.806 54.903 54.000 0.163 0.000 0.842 239 D CB -0.147 40.721 40.800 0.113 0.000 0.948 239 D HN 0.145 nan 8.370 nan 0.000 0.472 240 Q N 0.946 120.685 119.800 -0.102 0.000 2.046 240 Q HA -0.150 4.191 4.340 0.001 0.000 0.200 240 Q C 1.710 177.605 176.000 -0.175 0.000 0.975 240 Q CA 1.049 56.697 55.803 -0.258 0.000 0.836 240 Q CB 0.130 28.537 28.738 -0.553 0.000 0.896 240 Q HN 0.060 nan 8.270 nan 0.000 0.428 241 K N 0.867 121.196 120.400 -0.118 0.000 2.009 241 K HA -0.189 4.131 4.320 0.001 0.000 0.210 241 K C 2.037 178.629 176.600 -0.012 0.000 1.049 241 K CA 1.721 57.974 56.287 -0.056 0.000 0.929 241 K CB -0.411 32.072 32.500 -0.030 0.000 0.714 241 K HN 0.247 nan 8.250 nan 0.000 0.440 242 E N 0.484 120.689 120.200 0.008 0.000 2.077 242 E HA -0.108 4.243 4.350 0.001 0.000 0.193 242 E C 1.998 178.610 176.600 0.020 0.000 0.989 242 E CA 1.761 58.158 56.400 -0.003 0.000 0.800 242 E CB -0.690 28.991 29.700 -0.031 0.000 0.746 242 E HN 0.298 nan 8.360 nan 0.000 0.452 243 G N 0.315 109.206 108.800 0.153 0.000 2.440 243 G HA2 -0.260 3.700 3.960 0.001 0.000 0.218 243 G HA3 -0.260 3.700 3.960 0.001 0.000 0.218 243 G C 1.655 176.639 174.900 0.141 0.000 1.154 243 G CA 1.181 46.435 45.100 0.256 0.000 0.767 243 G HN 0.294 nan 8.290 nan 0.000 0.552 244 M N 0.502 120.145 119.600 0.072 0.000 2.288 244 M HA 0.157 4.637 4.480 0.001 0.000 0.266 244 M C 3.004 179.394 176.300 0.150 0.000 1.072 244 M CA 0.976 56.334 55.300 0.097 0.000 1.132 244 M CB -0.025 32.593 32.600 0.030 0.000 1.386 244 M HN 0.306 nan 8.290 nan 0.000 0.432 245 A N 0.653 123.523 122.820 0.083 0.000 1.898 245 A HA -0.016 4.304 4.320 0.001 0.000 0.216 245 A C 2.373 179.992 177.584 0.059 0.000 1.181 245 A CA 1.825 53.898 52.037 0.061 0.000 0.620 245 A CB -0.846 18.167 19.000 0.022 0.000 0.819 245 A HN 0.458 nan 8.150 nan 0.000 0.442 246 A N -1.057 121.793 122.820 0.049 0.000 1.902 246 A HA -0.049 4.271 4.320 0.001 0.000 0.217 246 A C 2.052 179.682 177.584 0.076 0.000 1.181 246 A CA 1.624 53.676 52.037 0.024 0.000 0.623 246 A CB -0.752 18.232 19.000 -0.028 0.000 0.818 246 A HN 0.693 nan 8.150 nan 0.000 0.443 247 F N 0.641 120.591 119.950 0.000 0.000 2.069 247 F HA -0.168 4.359 4.527 0.001 0.000 0.298 247 F C 1.903 177.709 175.800 0.011 0.000 1.113 247 F CA 1.941 59.950 58.000 0.015 0.000 1.214 247 F CB -0.339 38.680 39.000 0.033 0.000 0.978 247 F HN 0.139 nan 8.300 nan 0.000 0.474 248 L N -0.120 121.154 121.223 0.086 0.000 2.131 248 L HA -0.175 4.165 4.340 0.001 0.000 0.210 248 L C 1.757 178.575 176.870 -0.088 0.000 1.092 248 L CA 1.544 56.368 54.840 -0.027 0.000 0.759 248 L CB -0.600 41.513 42.059 0.090 0.000 0.903 248 L HN 0.180 nan 8.230 nan 0.000 0.435 249 E N -0.170 120.000 120.200 -0.051 0.000 2.437 249 E HA 0.004 4.354 4.350 0.001 0.000 0.189 249 E C -0.173 176.383 176.600 -0.074 0.000 1.054 249 E CA -0.177 56.192 56.400 -0.051 0.000 0.874 249 E CB 0.269 29.954 29.700 -0.026 0.000 1.011 249 E HN 0.184 nan 8.360 nan 0.000 0.474 250 K N 1.181 121.509 120.400 -0.119 0.000 3.156 250 K HA -0.264 4.056 4.320 0.001 0.000 0.266 250 K C -0.297 176.262 176.600 -0.069 0.000 0.966 250 K CA 0.749 56.965 56.287 -0.117 0.000 0.719 250 K CB -1.423 31.008 32.500 -0.115 0.000 1.333 250 K HN 0.299 nan 8.250 nan 0.000 0.468 251 R N -1.124 119.344 120.500 -0.052 0.000 2.836 251 R HA 0.424 4.764 4.340 0.001 0.000 0.269 251 R C -1.103 175.170 176.300 -0.045 0.000 1.010 251 R CA -1.343 54.730 56.100 -0.045 0.000 0.930 251 R CB 1.141 31.413 30.300 -0.047 0.000 1.218 251 R HN -0.096 nan 8.270 nan 0.000 0.473 252 K N 2.571 122.938 120.400 -0.055 0.000 2.412 252 K HA 0.148 4.469 4.320 0.001 0.000 0.284 252 K C -1.938 174.571 176.600 -0.152 0.000 1.046 252 K CA -1.238 55.003 56.287 -0.076 0.000 0.999 252 K CB 0.609 33.069 32.500 -0.066 0.000 0.941 252 K HN 0.435 nan 8.250 nan 0.000 0.474 253 P HA 0.076 nan 4.420 nan 0.000 0.272 253 P C -0.803 176.103 177.300 -0.656 0.000 1.223 253 P CA -0.268 62.541 63.100 -0.485 0.000 0.784 253 P CB 0.757 32.056 31.700 -0.668 0.000 0.923 254 R N 2.420 122.558 120.500 -0.603 0.000 2.352 254 R HA 0.400 4.741 4.340 0.001 0.000 0.304 254 R C -0.351 175.723 176.300 -0.376 0.000 1.104 254 R CA -0.623 55.230 56.100 -0.413 0.000 0.991 254 R CB -0.378 29.804 30.300 -0.197 0.000 1.140 254 R HN 0.371 nan 8.270 nan 0.000 0.540 255 F N 1.034 120.974 119.950 -0.017 0.000 2.370 255 F HA 0.298 4.826 4.527 0.001 0.000 0.324 255 F C 1.644 177.432 175.800 -0.020 0.000 1.116 255 F CA -0.348 57.638 58.000 -0.024 0.000 1.123 255 F CB 0.853 39.838 39.000 -0.026 0.000 1.238 255 F HN 0.169 nan 8.300 nan 0.000 0.536 256 Q N 0.586 120.498 119.800 0.187 0.000 2.089 256 Q HA 0.204 4.545 4.340 0.001 0.000 0.227 256 Q C 1.089 177.127 176.000 0.063 0.000 0.774 256 Q CA 0.644 56.502 55.803 0.091 0.000 0.960 256 Q CB 1.327 30.097 28.738 0.054 0.000 1.179 256 Q HN 1.061 nan 8.270 nan 0.000 0.460 257 G N 2.458 111.294 108.800 0.059 0.000 2.132 257 G HA2 -0.276 3.685 3.960 0.001 0.000 0.228 257 G HA3 -0.276 3.685 3.960 0.001 0.000 0.228 257 G C 0.078 174.983 174.900 0.008 0.000 1.000 257 G CA 0.884 45.994 45.100 0.017 0.000 0.693 257 G HN 0.340 nan 8.290 nan 0.000 0.515 258 K N 0.000 120.409 120.400 0.015 0.000 2.780 258 K HA 0.000 4.320 4.320 0.001 0.000 0.191 258 K CA 0.000 56.290 56.287 0.006 0.000 0.838 258 K CB 0.000 32.507 32.500 0.011 0.000 1.064 258 K HN 0.000 nan 8.250 nan 0.000 0.543