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 1hdc_1_C DATA FIRST_RESID 2 DATA SEQUENCE NDLSGKTVII TGGARGLGAE AARQAVAAGA RVVLADVLDE EGAATARELG DATA SEQUENCE DAARYQHLDV TIEEDWQRVV AYAREEFGSV DGLVNNAGIS TGMFLETESV DATA SEQUENCE ERFRKVVEIN LTGVFIGMKT VIPAMKDAGG GSIVNISSAA GLMGLALTSS DATA SEQUENCE YGASKWGVRG LSKLAAVELG TDRIRVNSVH PGMTYTPMTA ETGIRQGEGN DATA SEQUENCE YPNTPMGRVG XEPGEIAGAV VKLLSDTSSY VTGAELAVDG GWTTGPTVKY DATA SEQUENCE VMGQ 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.509 175.510 -0.001 0.000 1.280 2 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 2 N CB 0.000 38.487 38.487 0.000 0.000 1.341 3 D N 0.732 121.132 120.400 -0.001 0.000 2.688 3 D HA 0.392 5.028 4.640 -0.008 0.000 0.228 3 D C -0.758 175.540 176.300 -0.005 0.000 1.116 3 D CA 0.195 54.194 54.000 -0.001 0.000 1.023 3 D CB -0.553 40.248 40.800 0.001 0.000 1.100 3 D HN 0.391 nan 8.370 nan 0.000 0.487 4 L N 0.148 121.367 121.223 -0.007 0.000 2.482 4 L HA 0.400 4.735 4.340 -0.008 0.000 0.269 4 L C -0.844 176.016 176.870 -0.016 0.000 0.967 4 L CA -0.359 54.474 54.840 -0.011 0.000 0.851 4 L CB 1.530 43.583 42.059 -0.010 0.000 1.242 4 L HN -0.136 nan 8.230 nan 0.000 0.404 5 S N 2.649 118.336 115.700 -0.022 0.000 2.617 5 S HA 0.736 5.201 4.470 -0.008 0.000 0.283 5 S C 0.587 175.163 174.600 -0.040 0.000 1.189 5 S CA 0.005 58.186 58.200 -0.032 0.000 1.036 5 S CB 1.657 64.834 63.200 -0.039 0.000 1.014 5 S HN 0.859 nan 8.310 nan 0.000 0.522 6 G N 1.073 109.845 108.800 -0.046 0.000 4.385 6 G HA2 0.222 4.178 3.960 -0.008 0.000 0.283 6 G HA3 0.222 4.178 3.960 -0.008 0.000 0.283 6 G C -0.168 174.692 174.900 -0.067 0.000 1.020 6 G CA -0.606 44.464 45.100 -0.051 0.000 0.790 6 G HN 0.563 nan 8.290 nan 0.000 0.420 7 K N -0.598 119.754 120.400 -0.079 0.000 2.295 7 K HA 0.715 5.030 4.320 -0.008 0.000 0.239 7 K C -1.156 175.356 176.600 -0.148 0.000 0.991 7 K CA -0.777 55.455 56.287 -0.092 0.000 0.845 7 K CB 1.743 34.207 32.500 -0.059 0.000 1.197 7 K HN -0.071 nan 8.250 nan 0.000 0.441 8 T N 0.137 114.593 114.554 -0.164 0.000 2.767 8 T HA 0.294 4.640 4.350 -0.008 0.000 0.288 8 T C -1.141 173.488 174.700 -0.118 0.000 0.963 8 T CA -0.624 61.330 62.100 -0.242 0.000 1.019 8 T CB 0.650 69.322 68.868 -0.326 0.000 0.923 8 T HN 0.414 nan 8.240 nan 0.000 0.468 9 V N 7.679 127.532 119.914 -0.103 0.000 2.531 9 V HA 0.606 4.722 4.120 -0.008 0.000 0.301 9 V C -0.283 175.821 176.094 0.016 0.000 1.034 9 V CA -1.234 61.050 62.300 -0.027 0.000 0.865 9 V CB 1.502 33.312 31.823 -0.022 0.000 0.995 9 V HN 0.962 nan 8.190 nan 0.000 0.424 10 I N 7.596 128.197 120.570 0.052 0.000 2.312 10 I HA 0.536 4.701 4.170 -0.008 0.000 0.291 10 I C -0.799 175.357 176.117 0.066 0.000 1.031 10 I CA -0.147 61.196 61.300 0.073 0.000 1.293 10 I CB 0.655 38.713 38.000 0.098 0.000 1.403 10 I HN 0.578 nan 8.210 nan 0.000 0.484 11 I N 6.648 127.247 120.570 0.048 0.000 2.437 11 I HA 0.341 4.507 4.170 -0.008 0.000 0.298 11 I C 0.181 176.313 176.117 0.024 0.000 0.984 11 I CA -0.458 60.869 61.300 0.045 0.000 1.214 11 I CB 1.939 39.963 38.000 0.041 0.000 1.365 11 I HN 0.558 nan 8.210 nan 0.000 0.469 12 T N 3.135 117.710 114.554 0.035 0.000 2.859 12 T HA 0.482 4.828 4.350 -0.008 0.000 0.281 12 T C 0.609 175.320 174.700 0.018 0.000 1.005 12 T CA 0.039 62.139 62.100 0.001 0.000 1.025 12 T CB 1.575 70.472 68.868 0.048 0.000 0.977 12 T HN 1.037 nan 8.240 nan 0.000 0.458 13 G N 1.422 110.224 108.800 0.003 0.000 2.198 13 G HA2 -0.185 3.770 3.960 -0.008 0.000 0.257 13 G HA3 -0.185 3.770 3.960 -0.008 0.000 0.257 13 G C 0.824 175.751 174.900 0.045 0.000 1.042 13 G CA 0.033 45.150 45.100 0.029 0.000 0.791 13 G HN 1.145 nan 8.290 nan 0.000 0.502 14 G N -0.863 107.971 108.800 0.057 0.000 3.088 14 G HA2 0.491 4.446 3.960 -0.008 0.000 0.212 14 G HA3 0.491 4.446 3.960 -0.008 0.000 0.212 14 G C 1.507 176.466 174.900 0.100 0.000 1.173 14 G CA 1.570 46.715 45.100 0.075 0.000 0.779 14 G HN 1.331 nan 8.290 nan 0.000 0.540 15 A N 0.881 123.767 122.820 0.110 0.000 1.898 15 A HA 0.317 4.632 4.320 -0.008 0.000 0.214 15 A C 1.460 179.063 177.584 0.032 0.000 1.183 15 A CA 0.890 52.974 52.037 0.077 0.000 0.622 15 A CB -0.006 19.038 19.000 0.074 0.000 0.824 15 A HN 0.508 nan 8.150 nan 0.000 0.444 16 R N -3.681 116.839 120.500 0.032 0.000 2.566 16 R HA 0.565 4.901 4.340 -0.008 0.000 0.271 16 R C 0.231 176.542 176.300 0.017 0.000 1.071 16 R CA -0.253 55.858 56.100 0.017 0.000 0.915 16 R CB 0.631 30.933 30.300 0.003 0.000 1.228 16 R HN 1.200 nan 8.270 nan 0.000 0.449 17 G N 1.524 110.333 108.800 0.014 0.000 2.516 17 G HA2 -0.268 3.687 3.960 -0.008 0.000 0.220 17 G HA3 -0.268 3.687 3.960 -0.008 0.000 0.220 17 G C 0.436 175.350 174.900 0.025 0.000 1.165 17 G CA -0.172 44.937 45.100 0.014 0.000 1.013 17 G HN 0.468 nan 8.290 nan 0.000 0.590 18 L N 1.564 122.803 121.223 0.028 0.000 2.012 18 L HA 0.020 4.355 4.340 -0.008 0.000 0.210 18 L C 3.315 180.204 176.870 0.033 0.000 1.073 18 L CA 2.261 57.121 54.840 0.033 0.000 0.748 18 L CB -1.075 41.005 42.059 0.036 0.000 0.891 18 L HN 0.810 nan 8.230 nan 0.000 0.431 19 G N -0.303 108.518 108.800 0.035 0.000 2.440 19 G HA2 -0.278 3.678 3.960 -0.008 0.000 0.218 19 G HA3 -0.278 3.678 3.960 -0.008 0.000 0.218 19 G C 1.779 176.703 174.900 0.040 0.000 1.154 19 G CA 0.943 46.066 45.100 0.038 0.000 0.767 19 G HN 0.485 nan 8.290 nan 0.000 0.552 20 A N 0.539 123.382 122.820 0.038 0.000 1.877 20 A HA -0.037 4.279 4.320 -0.008 0.000 0.216 20 A C 2.222 179.825 177.584 0.033 0.000 1.186 20 A CA 2.285 54.344 52.037 0.037 0.000 0.620 20 A CB -0.431 18.586 19.000 0.030 0.000 0.822 20 A HN 0.365 nan 8.150 nan 0.000 0.443 21 E N 0.137 120.355 120.200 0.030 0.000 2.028 21 E HA -0.040 4.305 4.350 -0.008 0.000 0.191 21 E C 2.145 178.760 176.600 0.025 0.000 0.988 21 E CA 1.619 58.036 56.400 0.028 0.000 0.799 21 E CB -0.623 29.095 29.700 0.031 0.000 0.755 21 E HN 0.440 nan 8.360 nan 0.000 0.447 22 A N 0.748 123.583 122.820 0.026 0.000 1.978 22 A HA -0.122 4.193 4.320 -0.008 0.000 0.220 22 A C 2.383 179.979 177.584 0.021 0.000 1.170 22 A CA 2.221 54.271 52.037 0.022 0.000 0.636 22 A CB -0.929 18.084 19.000 0.022 0.000 0.810 22 A HN 0.353 nan 8.150 nan 0.000 0.448 23 A N 0.079 122.915 122.820 0.028 0.000 1.858 23 A HA -0.181 4.135 4.320 -0.008 0.000 0.216 23 A C 2.245 179.844 177.584 0.025 0.000 1.190 23 A CA 1.532 53.587 52.037 0.031 0.000 0.617 23 A CB -0.512 18.514 19.000 0.045 0.000 0.827 23 A HN 0.583 nan 8.150 nan 0.000 0.443 24 R N -0.422 120.093 120.500 0.025 0.000 2.113 24 R HA -0.208 4.127 4.340 -0.008 0.000 0.231 24 R C 2.507 178.815 176.300 0.014 0.000 1.129 24 R CA 1.889 58.002 56.100 0.021 0.000 0.915 24 R CB -0.725 29.587 30.300 0.020 0.000 0.837 24 R HN 0.701 nan 8.270 nan 0.000 0.430 25 Q N 0.297 120.105 119.800 0.013 0.000 2.112 25 Q HA -0.196 4.140 4.340 -0.008 0.000 0.206 25 Q C 2.258 178.259 176.000 0.002 0.000 0.987 25 Q CA 1.742 57.550 55.803 0.008 0.000 0.858 25 Q CB -0.315 28.428 28.738 0.010 0.000 0.905 25 Q HN 0.427 nan 8.270 nan 0.000 0.420 26 A N 0.593 123.414 122.820 0.001 0.000 1.877 26 A HA -0.135 4.180 4.320 -0.008 0.000 0.216 26 A C 2.397 179.971 177.584 -0.017 0.000 1.186 26 A CA 1.446 53.478 52.037 -0.009 0.000 0.620 26 A CB -0.754 18.241 19.000 -0.009 0.000 0.822 26 A HN 0.213 nan 8.150 nan 0.000 0.443 27 V N -0.089 119.819 119.914 -0.010 0.000 2.343 27 V HA -0.243 3.872 4.120 -0.008 0.000 0.247 27 V C 3.009 179.097 176.094 -0.010 0.000 1.051 27 V CA 1.870 64.163 62.300 -0.013 0.000 1.036 27 V CB -1.142 30.685 31.823 0.005 0.000 0.654 27 V HN 0.613 nan 8.190 nan 0.000 0.451 28 A N -0.312 122.507 122.820 -0.003 0.000 2.070 28 A HA 0.057 4.372 4.320 -0.008 0.000 0.220 28 A C 1.944 179.525 177.584 -0.006 0.000 1.159 28 A CA 1.602 53.638 52.037 -0.002 0.000 0.656 28 A CB -0.392 18.610 19.000 0.003 0.000 0.800 28 A HN 0.628 nan 8.150 nan 0.000 0.453 29 A N -1.630 121.183 122.820 -0.011 0.000 2.610 29 A HA 0.481 4.796 4.320 -0.008 0.000 0.286 29 A C 1.427 178.997 177.584 -0.023 0.000 1.306 29 A CA 0.751 52.780 52.037 -0.014 0.000 0.942 29 A CB -1.068 17.925 19.000 -0.012 0.000 1.112 29 A HN 1.782 nan 8.150 nan 0.000 0.527 30 G N -1.454 107.330 108.800 -0.026 0.000 2.148 30 G HA2 0.062 4.018 3.960 -0.008 0.000 0.254 30 G HA3 0.062 4.018 3.960 -0.008 0.000 0.254 30 G C 0.418 175.278 174.900 -0.066 0.000 0.981 30 G CA 0.310 45.387 45.100 -0.039 0.000 0.670 30 G HN 1.711 nan 8.290 nan 0.000 0.528 31 A N -0.034 122.743 122.820 -0.071 0.000 2.331 31 A HA 0.774 5.089 4.320 -0.008 0.000 0.283 31 A C 0.648 178.133 177.584 -0.165 0.000 1.142 31 A CA -0.342 51.628 52.037 -0.111 0.000 0.812 31 A CB 0.422 19.373 19.000 -0.082 0.000 1.074 31 A HN 0.455 nan 8.150 nan 0.000 0.497 32 R N 1.645 121.957 120.500 -0.314 0.000 2.210 32 R HA 0.440 4.776 4.340 -0.008 0.000 0.338 32 R C -0.830 175.205 176.300 -0.442 0.000 1.062 32 R CA -0.171 55.601 56.100 -0.548 0.000 0.902 32 R CB 0.958 30.514 30.300 -1.239 0.000 1.050 32 R HN 0.492 nan 8.270 nan 0.000 0.461 33 V N 3.596 123.415 119.914 -0.158 0.000 2.732 33 V HA 0.411 4.526 4.120 -0.008 0.000 0.310 33 V C -0.146 176.042 176.094 0.157 0.000 1.053 33 V CA -0.830 61.462 62.300 -0.013 0.000 0.957 33 V CB 2.231 34.064 31.823 0.018 0.000 1.018 33 V HN 0.379 nan 8.190 nan 0.000 0.452 34 V N 4.773 124.785 119.914 0.162 0.000 2.409 34 V HA 0.405 4.521 4.120 -0.008 0.000 0.290 34 V C -0.295 175.863 176.094 0.107 0.000 1.017 34 V CA -0.427 62.003 62.300 0.217 0.000 0.841 34 V CB 1.548 33.530 31.823 0.265 0.000 1.003 34 V HN 0.596 nan 8.190 nan 0.000 0.426 35 L N 4.347 125.631 121.223 0.101 0.000 2.305 35 L HA 0.801 5.136 4.340 -0.008 0.000 0.281 35 L C 0.390 177.192 176.870 -0.113 0.000 1.085 35 L CA -0.220 54.659 54.840 0.066 0.000 0.813 35 L CB 1.268 43.444 42.059 0.197 0.000 1.157 35 L HN 0.680 nan 8.230 nan 0.000 0.436 36 A N 2.865 125.592 122.820 -0.156 0.000 2.343 36 A HA 0.751 5.066 4.320 -0.008 0.000 0.316 36 A C -0.988 176.463 177.584 -0.221 0.000 1.104 36 A CA -0.405 51.422 52.037 -0.349 0.000 0.768 36 A CB 1.709 20.491 19.000 -0.363 0.000 1.213 36 A HN 0.757 nan 8.150 nan 0.000 0.456 37 D N 0.875 121.118 120.400 -0.262 0.000 2.671 37 D HA 0.225 4.861 4.640 -0.008 0.000 0.273 37 D C -0.327 175.956 176.300 -0.028 0.000 1.264 37 D CA -0.345 53.649 54.000 -0.011 0.000 0.788 37 D CB 2.226 43.173 40.800 0.245 0.000 1.324 37 D HN 0.171 nan 8.370 nan 0.000 0.424 38 V N 1.036 120.975 119.914 0.043 0.000 3.647 38 V HA 0.125 4.240 4.120 -0.008 0.000 0.279 38 V C 0.478 176.755 176.094 0.305 0.000 1.314 38 V CA 0.416 62.818 62.300 0.170 0.000 1.125 38 V CB -0.030 31.846 31.823 0.089 0.000 0.907 38 V HN 0.294 nan 8.190 nan 0.000 0.434 39 L N 1.054 122.421 121.223 0.239 0.000 2.449 39 L HA 0.340 4.675 4.340 -0.008 0.000 0.255 39 L C 0.977 177.894 176.870 0.078 0.000 1.167 39 L CA 0.175 55.091 54.840 0.126 0.000 1.090 39 L CB 0.155 42.245 42.059 0.051 0.000 1.385 39 L HN 0.141 nan 8.230 nan 0.000 0.411 40 D N 0.252 120.735 120.400 0.138 0.000 2.228 40 D HA -0.214 4.422 4.640 -0.008 0.000 0.203 40 D C 1.496 177.638 176.300 -0.264 0.000 0.988 40 D CA 1.288 55.308 54.000 0.033 0.000 0.864 40 D CB 0.379 41.217 40.800 0.064 0.000 0.928 40 D HN 0.525 nan 8.370 nan 0.000 0.469 41 E N 0.357 120.446 120.200 -0.184 0.000 2.060 41 E HA -0.033 4.312 4.350 -0.008 0.000 0.189 41 E C 1.830 178.304 176.600 -0.210 0.000 0.974 41 E CA 0.602 56.899 56.400 -0.172 0.000 0.808 41 E CB -0.418 29.225 29.700 -0.095 0.000 0.768 41 E HN 0.293 nan 8.360 nan 0.000 0.453 42 E N 0.560 120.640 120.200 -0.199 0.000 2.076 42 E HA -0.052 4.294 4.350 -0.008 0.000 0.190 42 E C 2.117 178.579 176.600 -0.230 0.000 0.979 42 E CA 0.956 57.258 56.400 -0.162 0.000 0.807 42 E CB -0.285 29.362 29.700 -0.089 0.000 0.761 42 E HN 0.333 nan 8.360 nan 0.000 0.454 43 G N 0.627 109.173 108.800 -0.423 0.000 2.422 43 G HA2 -0.247 3.709 3.960 -0.008 0.000 0.218 43 G HA3 -0.247 3.709 3.960 -0.008 0.000 0.218 43 G C 1.600 176.241 174.900 -0.431 0.000 1.146 43 G CA 0.759 45.591 45.100 -0.446 0.000 0.769 43 G HN 0.374 nan 8.290 nan 0.000 0.547 44 A N 0.874 123.311 122.820 -0.638 0.000 2.019 44 A HA 0.338 4.653 4.320 -0.008 0.000 0.219 44 A C 2.706 180.213 177.584 -0.128 0.000 1.164 44 A CA 2.049 53.921 52.037 -0.275 0.000 0.644 44 A CB -0.483 18.368 19.000 -0.249 0.000 0.805 44 A HN 0.644 nan 8.150 nan 0.000 0.449 45 A N -1.060 121.674 122.820 -0.144 0.000 1.843 45 A HA -0.008 4.307 4.320 -0.008 0.000 0.213 45 A C 2.284 179.844 177.584 -0.041 0.000 1.202 45 A CA 2.046 54.037 52.037 -0.076 0.000 0.607 45 A CB -1.305 17.650 19.000 -0.076 0.000 0.847 45 A HN 0.371 nan 8.150 nan 0.000 0.445 46 T N 0.682 115.210 114.554 -0.043 0.000 2.699 46 T HA -0.143 4.203 4.350 -0.008 0.000 0.268 46 T C 2.166 176.882 174.700 0.027 0.000 1.036 46 T CA 1.890 63.989 62.100 -0.002 0.000 1.147 46 T CB -0.520 68.353 68.868 0.009 0.000 0.862 46 T HN 0.597 nan 8.240 nan 0.000 0.446 47 A N 1.710 124.556 122.820 0.042 0.000 1.902 47 A HA -0.131 4.184 4.320 -0.008 0.000 0.217 47 A C 2.352 179.972 177.584 0.061 0.000 1.181 47 A CA 1.440 53.526 52.037 0.082 0.000 0.623 47 A CB -0.524 18.555 19.000 0.131 0.000 0.818 47 A HN 0.429 nan 8.150 nan 0.000 0.443 48 R N -0.270 120.250 120.500 0.034 0.000 2.159 48 R HA -0.151 4.184 4.340 -0.008 0.000 0.237 48 R C 2.002 178.318 176.300 0.027 0.000 1.131 48 R CA 1.491 57.607 56.100 0.028 0.000 0.982 48 R CB -0.301 30.004 30.300 0.009 0.000 0.868 48 R HN 0.709 nan 8.270 nan 0.000 0.453 49 E N 0.702 120.916 120.200 0.023 0.000 2.047 49 E HA -0.145 4.200 4.350 -0.008 0.000 0.191 49 E C 1.985 178.602 176.600 0.029 0.000 0.987 49 E CA 0.968 57.381 56.400 0.022 0.000 0.799 49 E CB -0.088 29.622 29.700 0.017 0.000 0.752 49 E HN 0.289 nan 8.360 nan 0.000 0.449 50 L N -0.002 121.244 121.223 0.038 0.000 2.362 50 L HA -0.042 4.293 4.340 -0.008 0.000 0.219 50 L C 1.419 178.316 176.870 0.045 0.000 1.134 50 L CA 0.660 55.525 54.840 0.041 0.000 0.807 50 L CB -0.687 41.403 42.059 0.051 0.000 0.927 50 L HN 0.308 nan 8.230 nan 0.000 0.447 51 G N 0.201 109.031 108.800 0.050 0.000 2.464 51 G HA2 -0.247 3.709 3.960 -0.008 0.000 0.216 51 G HA3 -0.247 3.709 3.960 -0.008 0.000 0.216 51 G C -0.556 174.387 174.900 0.072 0.000 1.186 51 G CA -0.014 45.117 45.100 0.051 0.000 1.010 51 G HN 0.174 nan 8.290 nan 0.000 0.585 52 D N 1.508 121.951 120.400 0.073 0.000 2.370 52 D HA 0.540 5.175 4.640 -0.008 0.000 0.230 52 D C 1.435 177.823 176.300 0.147 0.000 1.143 52 D CA 1.059 55.116 54.000 0.095 0.000 0.834 52 D CB 0.448 41.290 40.800 0.071 0.000 0.944 52 D HN 0.900 nan 8.370 nan 0.000 0.504 53 A N -0.391 122.513 122.820 0.140 0.000 2.508 53 A HA 0.659 4.975 4.320 -0.008 0.000 0.250 53 A C 0.864 178.557 177.584 0.181 0.000 1.208 53 A CA -0.093 52.029 52.037 0.143 0.000 0.960 53 A CB 0.546 19.570 19.000 0.039 0.000 1.099 53 A HN 0.184 nan 8.150 nan 0.000 0.542 54 A N 0.285 123.226 122.820 0.201 0.000 2.322 54 A HA 0.916 5.231 4.320 -0.008 0.000 0.327 54 A C -0.454 177.288 177.584 0.262 0.000 1.134 54 A CA -0.682 51.479 52.037 0.206 0.000 0.831 54 A CB 1.072 20.153 19.000 0.136 0.000 1.288 54 A HN 0.163 nan 8.150 nan 0.000 0.472 55 R N -0.288 120.373 120.500 0.270 0.000 2.563 55 R HA 0.202 4.538 4.340 -0.008 0.000 0.262 55 R C -2.158 174.293 176.300 0.252 0.000 1.128 55 R CA -0.395 55.872 56.100 0.278 0.000 0.969 55 R CB 0.948 31.469 30.300 0.368 0.000 1.251 55 R HN 0.818 nan 8.270 nan 0.000 0.442 56 Y N 1.897 122.240 120.300 0.071 0.000 2.419 56 Y HA 0.491 5.037 4.550 -0.008 0.000 0.328 56 Y C -0.637 175.204 175.900 -0.099 0.000 1.162 56 Y CA -0.115 57.987 58.100 0.003 0.000 1.174 56 Y CB 1.457 39.914 38.460 -0.005 0.000 1.228 56 Y HN 0.326 nan 8.280 nan 0.000 0.473 57 Q N 3.304 122.420 119.800 -1.140 0.000 2.377 57 Q HA 0.136 4.472 4.340 -0.008 0.000 0.279 57 Q C -1.853 173.529 176.000 -1.031 0.000 1.049 57 Q CA -0.879 54.410 55.803 -0.857 0.000 0.825 57 Q CB 1.771 30.149 28.738 -0.600 0.000 1.401 57 Q HN 0.909 nan 8.270 nan 0.000 0.404 58 H N 1.810 120.546 119.070 -0.557 0.000 2.705 58 H HA 0.583 5.135 4.556 -0.007 0.000 0.291 58 H C -1.339 173.809 175.328 -0.300 0.000 1.085 58 H CA -0.321 55.534 56.048 -0.321 0.000 1.357 58 H CB 0.342 30.051 29.762 -0.087 0.000 1.419 58 H HN 0.403 nan 8.280 nan 0.000 0.462 59 L N 4.409 125.116 121.223 -0.859 0.000 2.386 59 L HA 0.400 4.736 4.340 -0.008 0.000 0.271 59 L C -1.351 175.111 176.870 -0.681 0.000 0.993 59 L CA -0.670 53.734 54.840 -0.726 0.000 0.819 59 L CB 2.162 43.799 42.059 -0.703 0.000 1.294 59 L HN 0.773 nan 8.230 nan 0.000 0.414 60 D N 2.720 122.841 120.400 -0.466 0.000 2.441 60 D HA 0.310 4.946 4.640 -0.008 0.000 0.231 60 D C 0.895 177.102 176.300 -0.155 0.000 1.073 60 D CA -0.483 53.375 54.000 -0.237 0.000 0.850 60 D CB 1.482 42.234 40.800 -0.081 0.000 1.062 60 D HN 0.385 nan 8.370 nan 0.000 0.524 61 V N 2.796 122.669 119.914 -0.069 0.000 2.439 61 V HA -0.270 3.845 4.120 -0.008 0.000 0.253 61 V C 2.324 178.639 176.094 0.369 0.000 1.074 61 V CA 2.311 64.763 62.300 0.253 0.000 1.076 61 V CB -1.259 30.723 31.823 0.265 0.000 0.664 61 V HN 0.845 nan 8.190 nan 0.000 0.461 62 T N -2.752 111.914 114.554 0.187 0.000 3.148 62 T HA 0.199 4.545 4.350 -0.008 0.000 0.253 62 T C 0.536 175.332 174.700 0.160 0.000 1.134 62 T CA 0.151 62.351 62.100 0.166 0.000 1.051 62 T CB -0.273 68.660 68.868 0.109 0.000 0.959 62 T HN 0.226 nan 8.240 nan 0.000 0.525 63 I N 2.303 122.976 120.570 0.172 0.000 2.359 63 I HA 0.334 4.499 4.170 -0.008 0.000 0.284 63 I C 1.222 177.475 176.117 0.227 0.000 1.018 63 I CA -0.584 60.800 61.300 0.139 0.000 1.173 63 I CB 1.302 39.340 38.000 0.063 0.000 1.326 63 I HN 0.303 nan 8.210 nan 0.000 0.462 64 E N 4.398 124.720 120.200 0.203 0.000 2.110 64 E HA -0.222 4.123 4.350 -0.008 0.000 0.193 64 E C 1.065 177.778 176.600 0.187 0.000 0.988 64 E CA 1.644 58.174 56.400 0.216 0.000 0.804 64 E CB 0.537 30.300 29.700 0.104 0.000 0.745 64 E HN 0.618 nan 8.360 nan 0.000 0.458 65 E N 0.972 121.241 120.200 0.114 0.000 2.110 65 E HA -0.184 4.161 4.350 -0.008 0.000 0.193 65 E C 1.828 178.461 176.600 0.055 0.000 0.988 65 E CA 1.322 57.767 56.400 0.075 0.000 0.804 65 E CB -0.097 29.634 29.700 0.050 0.000 0.745 65 E HN 0.297 nan 8.360 nan 0.000 0.458 66 D N -0.489 119.926 120.400 0.025 0.000 2.097 66 D HA -0.156 4.479 4.640 -0.008 0.000 0.195 66 D C 1.665 177.893 176.300 -0.119 0.000 0.989 66 D CA 0.916 54.863 54.000 -0.088 0.000 0.827 66 D CB -0.221 40.468 40.800 -0.184 0.000 0.966 66 D HN 0.238 nan 8.370 nan 0.000 0.456 67 W N 1.604 122.877 121.300 -0.045 0.000 2.317 67 W HA -0.206 4.450 4.660 -0.007 0.000 0.318 67 W C 2.779 179.278 176.519 -0.033 0.000 1.227 67 W CA 1.096 58.413 57.345 -0.047 0.000 1.269 67 W CB -0.408 29.019 29.460 -0.056 0.000 1.155 67 W HN 0.092 nan 8.180 nan 0.000 0.484 68 Q N -0.432 119.504 119.800 0.226 0.000 2.297 68 Q HA -0.206 4.129 4.340 -0.008 0.000 0.208 68 Q C 2.174 178.227 176.000 0.088 0.000 0.981 68 Q CA 1.237 57.119 55.803 0.132 0.000 0.876 68 Q CB -0.346 28.444 28.738 0.087 0.000 0.921 68 Q HN 0.377 nan 8.270 nan 0.000 0.446 69 R N 0.281 120.814 120.500 0.054 0.000 2.052 69 R HA -0.079 4.256 4.340 -0.008 0.000 0.226 69 R C 2.168 178.491 176.300 0.038 0.000 1.145 69 R CA 1.104 57.219 56.100 0.026 0.000 0.952 69 R CB -0.011 30.278 30.300 -0.018 0.000 0.847 69 R HN 0.101 nan 8.270 nan 0.000 0.431 70 V N 0.710 120.613 119.914 -0.017 0.000 2.407 70 V HA -0.205 3.911 4.120 -0.008 0.000 0.248 70 V C 2.396 178.567 176.094 0.130 0.000 1.055 70 V CA 1.459 63.762 62.300 0.005 0.000 1.049 70 V CB -0.353 31.370 31.823 -0.167 0.000 0.662 70 V HN 0.173 nan 8.190 nan 0.000 0.455 71 V N 0.301 120.290 119.914 0.124 0.000 2.490 71 V HA -0.219 3.896 4.120 -0.008 0.000 0.250 71 V C 2.654 178.811 176.094 0.106 0.000 1.061 71 V CA 1.888 64.272 62.300 0.140 0.000 1.064 71 V CB -0.950 30.971 31.823 0.163 0.000 0.670 71 V HN 0.564 nan 8.190 nan 0.000 0.461 72 A N -0.719 122.163 122.820 0.102 0.000 1.897 72 A HA -0.220 4.095 4.320 -0.008 0.000 0.215 72 A C 2.154 179.787 177.584 0.083 0.000 1.181 72 A CA 1.762 53.846 52.037 0.077 0.000 0.620 72 A CB -0.740 18.302 19.000 0.070 0.000 0.821 72 A HN 0.632 nan 8.150 nan 0.000 0.443 73 Y N 0.926 121.216 120.300 -0.016 0.000 2.165 73 Y HA -0.126 4.419 4.550 -0.008 0.000 0.286 73 Y C 2.547 178.427 175.900 -0.034 0.000 1.155 73 Y CA 1.326 59.401 58.100 -0.041 0.000 1.164 73 Y CB -0.600 37.824 38.460 -0.061 0.000 0.978 73 Y HN 0.302 nan 8.280 nan 0.000 0.513 74 A N 0.770 123.538 122.820 -0.088 0.000 1.865 74 A HA -0.253 4.062 4.320 -0.008 0.000 0.217 74 A C 2.336 179.890 177.584 -0.050 0.000 1.191 74 A CA 2.031 54.022 52.037 -0.077 0.000 0.623 74 A CB -0.871 18.197 19.000 0.113 0.000 0.826 74 A HN 0.525 nan 8.150 nan 0.000 0.444 75 R N -0.842 119.651 120.500 -0.012 0.000 2.316 75 R HA -0.040 4.295 4.340 -0.008 0.000 0.202 75 R C 1.526 177.796 176.300 -0.050 0.000 1.029 75 R CA 0.968 57.068 56.100 -0.000 0.000 1.018 75 R CB -0.012 30.297 30.300 0.016 0.000 0.888 75 R HN 0.450 nan 8.270 nan 0.000 0.471 76 E N -0.002 120.116 120.200 -0.137 0.000 2.099 76 E HA -0.110 4.235 4.350 -0.008 0.000 0.191 76 E C 1.495 177.952 176.600 -0.239 0.000 0.962 76 E CA 0.930 57.239 56.400 -0.152 0.000 0.826 76 E CB 0.059 29.688 29.700 -0.119 0.000 0.788 76 E HN 0.277 nan 8.360 nan 0.000 0.461 77 E N -0.396 119.510 120.200 -0.490 0.000 2.112 77 E HA -0.065 4.280 4.350 -0.008 0.000 0.190 77 E C 1.223 177.525 176.600 -0.497 0.000 0.979 77 E CA 1.009 57.017 56.400 -0.653 0.000 0.814 77 E CB -0.073 28.908 29.700 -1.199 0.000 0.762 77 E HN 0.108 nan 8.360 nan 0.000 0.460 78 F N -1.568 118.267 119.950 -0.193 0.000 2.717 78 F HA 0.431 4.954 4.527 -0.008 0.000 0.297 78 F C 1.838 177.590 175.800 -0.080 0.000 1.113 78 F CA 0.437 58.367 58.000 -0.117 0.000 1.319 78 F CB 0.752 39.685 39.000 -0.112 0.000 1.097 78 F HN 0.200 nan 8.300 nan 0.000 0.595 79 G N 0.284 109.134 108.800 0.083 0.000 2.268 79 G HA2 -0.240 3.716 3.960 -0.008 0.000 0.240 79 G HA3 -0.240 3.716 3.960 -0.008 0.000 0.240 79 G C 0.371 175.294 174.900 0.037 0.000 1.010 79 G CA 0.369 45.495 45.100 0.044 0.000 0.618 79 G HN 0.720 nan 8.290 nan 0.000 0.516 80 S N -1.769 113.960 115.700 0.050 0.000 2.625 80 S HA 0.763 5.229 4.470 -0.008 0.000 0.271 80 S C -1.161 173.459 174.600 0.033 0.000 1.161 80 S CA -0.159 58.058 58.200 0.029 0.000 0.820 80 S CB 2.681 65.888 63.200 0.012 0.000 1.137 80 S HN 1.351 nan 8.310 nan 0.000 0.470 81 V N 2.134 122.062 119.914 0.023 0.000 2.419 81 V HA 0.456 4.571 4.120 -0.008 0.000 0.287 81 V C -0.569 175.531 176.094 0.010 0.000 1.017 81 V CA -0.598 61.718 62.300 0.027 0.000 0.844 81 V CB 1.246 33.096 31.823 0.044 0.000 1.011 81 V HN 0.984 nan 8.190 nan 0.000 0.429 82 D N 3.109 123.507 120.400 -0.003 0.000 2.369 82 D HA 0.201 4.837 4.640 -0.008 0.000 0.231 82 D C 1.018 177.315 176.300 -0.005 0.000 0.967 82 D CA 1.182 55.177 54.000 -0.010 0.000 0.905 82 D CB 0.965 41.750 40.800 -0.025 0.000 1.044 82 D HN 0.665 nan 8.370 nan 0.000 0.487 83 G N 0.068 108.867 108.800 -0.002 0.000 2.714 83 G HA2 0.588 4.543 3.960 -0.008 0.000 0.292 83 G HA3 0.588 4.543 3.960 -0.008 0.000 0.292 83 G C -1.746 173.168 174.900 0.025 0.000 1.308 83 G CA -0.372 44.731 45.100 0.005 0.000 0.964 83 G HN 0.088 nan 8.290 nan 0.000 0.484 84 L N -0.533 120.707 121.223 0.029 0.000 2.549 84 L HA 0.688 5.023 4.340 -0.008 0.000 0.259 84 L C -1.482 175.415 176.870 0.045 0.000 0.934 84 L CA -0.653 54.222 54.840 0.058 0.000 0.865 84 L CB 2.241 44.338 42.059 0.063 0.000 1.352 84 L HN 0.427 nan 8.230 nan 0.000 0.410 85 V N 4.471 124.421 119.914 0.061 0.000 2.357 85 V HA 0.483 4.599 4.120 -0.008 0.000 0.281 85 V C -0.415 175.720 176.094 0.069 0.000 1.015 85 V CA -0.651 61.675 62.300 0.044 0.000 0.827 85 V CB 1.315 33.158 31.823 0.034 0.000 1.018 85 V HN 0.746 nan 8.190 nan 0.000 0.432 86 N N 4.130 122.867 118.700 0.062 0.000 2.555 86 N HA 0.138 4.873 4.740 -0.008 0.000 0.244 86 N C 0.728 176.273 175.510 0.058 0.000 1.114 86 N CA 0.167 53.270 53.050 0.088 0.000 0.963 86 N CB 0.697 39.225 38.487 0.068 0.000 1.276 86 N HN 0.713 nan 8.380 nan 0.000 0.510 87 N N 0.648 119.387 118.700 0.065 0.000 2.254 87 N HA 0.051 4.786 4.740 -0.008 0.000 0.190 87 N C 0.095 175.642 175.510 0.062 0.000 1.107 87 N CA -0.253 52.828 53.050 0.052 0.000 0.869 87 N CB 0.559 39.073 38.487 0.044 0.000 0.983 87 N HN 0.380 nan 8.380 nan 0.000 0.487 88 A N 0.380 123.244 122.820 0.074 0.000 2.386 88 A HA 0.602 4.917 4.320 -0.008 0.000 0.248 88 A C 0.480 178.114 177.584 0.083 0.000 1.082 88 A CA 0.438 52.517 52.037 0.070 0.000 0.789 88 A CB 0.377 19.418 19.000 0.068 0.000 1.025 88 A HN 0.284 nan 8.150 nan 0.000 0.490 89 G N -0.045 108.804 108.800 0.081 0.000 2.318 89 G HA2 0.467 4.423 3.960 -0.008 0.000 0.302 89 G HA3 0.467 4.423 3.960 -0.008 0.000 0.302 89 G C -0.759 174.203 174.900 0.104 0.000 1.633 89 G CA -0.340 44.821 45.100 0.101 0.000 0.965 89 G HN 1.499 nan 8.290 nan 0.000 0.698 90 I N -0.853 119.777 120.570 0.100 0.000 2.822 90 I HA 0.859 5.024 4.170 -0.008 0.000 0.312 90 I C 0.499 176.638 176.117 0.037 0.000 1.011 90 I CA -0.991 60.340 61.300 0.052 0.000 1.105 90 I CB 1.911 39.931 38.000 0.034 0.000 1.291 90 I HN 0.428 nan 8.210 nan 0.000 0.474 91 S N 0.968 116.589 115.700 -0.131 0.000 2.719 91 S HA 0.682 5.148 4.470 -0.008 0.000 0.285 91 S C -0.186 174.301 174.600 -0.188 0.000 1.137 91 S CA -0.515 57.436 58.200 -0.416 0.000 1.012 91 S CB 1.570 64.442 63.200 -0.546 0.000 1.134 91 S HN 0.806 nan 8.310 nan 0.000 0.544 92 T N 0.067 114.492 114.554 -0.215 0.000 2.932 92 T HA 0.645 4.990 4.350 -0.008 0.000 0.318 92 T C -0.691 173.995 174.700 -0.023 0.000 1.265 92 T CA -0.683 61.404 62.100 -0.022 0.000 1.036 92 T CB 1.802 70.729 68.868 0.099 0.000 1.209 92 T HN 0.866 nan 8.240 nan 0.000 0.484 93 G N 2.972 111.792 108.800 0.033 0.000 3.743 93 G HA2 0.550 4.505 3.960 -0.008 0.000 0.289 93 G HA3 0.550 4.505 3.960 -0.008 0.000 0.289 93 G C -0.696 174.268 174.900 0.106 0.000 2.097 93 G CA -0.658 44.475 45.100 0.054 0.000 0.624 93 G HN 0.789 nan 8.290 nan 0.000 0.402 94 M N -0.463 119.222 119.600 0.142 0.000 2.605 94 M HA 0.621 5.097 4.480 -0.008 0.000 0.281 94 M C -1.817 174.656 176.300 0.290 0.000 1.166 94 M CA -0.912 54.535 55.300 0.246 0.000 0.875 94 M CB 1.327 34.035 32.600 0.180 0.000 1.732 94 M HN -0.058 nan 8.290 nan 0.000 0.504 95 F N 1.613 121.599 119.950 0.060 0.000 2.553 95 F HA 0.193 4.718 4.527 -0.003 0.000 0.356 95 F C 1.443 177.280 175.800 0.061 0.000 1.142 95 F CA -0.287 57.748 58.000 0.058 0.000 1.322 95 F CB 0.136 39.162 39.000 0.044 0.000 1.126 95 F HN 0.742 nan 8.300 nan 0.000 0.599 96 L N 2.321 123.673 121.223 0.214 0.000 1.963 96 L HA -0.289 4.047 4.340 -0.008 0.000 0.220 96 L C 2.426 179.364 176.870 0.113 0.000 1.076 96 L CA 2.295 57.220 54.840 0.142 0.000 0.772 96 L CB -0.888 41.225 42.059 0.090 0.000 0.892 96 L HN 0.767 nan 8.230 nan 0.000 0.435 97 E N -2.480 117.784 120.200 0.107 0.000 2.219 97 E HA -0.262 4.083 4.350 -0.008 0.000 0.198 97 E C 1.862 178.496 176.600 0.057 0.000 0.998 97 E CA 1.757 58.194 56.400 0.061 0.000 0.818 97 E CB -0.804 28.930 29.700 0.055 0.000 0.741 97 E HN 0.544 nan 8.360 nan 0.000 0.477 98 T N 0.829 115.438 114.554 0.092 0.000 2.732 98 T HA -0.156 4.189 4.350 -0.008 0.000 0.261 98 T C 0.709 175.455 174.700 0.077 0.000 1.040 98 T CA 0.959 63.103 62.100 0.074 0.000 1.145 98 T CB -0.172 68.754 68.868 0.097 0.000 0.866 98 T HN 0.325 nan 8.240 nan 0.000 0.427 99 E N 2.312 122.576 120.200 0.108 0.000 2.414 99 E HA 0.108 4.454 4.350 -0.008 0.000 0.263 99 E C 0.128 176.781 176.600 0.089 0.000 1.000 99 E CA -0.462 56.008 56.400 0.117 0.000 0.914 99 E CB 0.514 30.319 29.700 0.174 0.000 0.948 99 E HN 0.406 nan 8.360 nan 0.000 0.444 100 S N 2.240 117.993 115.700 0.089 0.000 2.608 100 S HA 0.038 4.503 4.470 -0.008 0.000 0.261 100 S C 1.220 175.868 174.600 0.080 0.000 1.314 100 S CA -0.267 57.972 58.200 0.066 0.000 0.992 100 S CB 1.408 64.645 63.200 0.063 0.000 0.935 100 S HN 0.664 nan 8.310 nan 0.000 0.564 101 V N -2.079 117.860 119.914 0.043 0.000 3.406 101 V HA 0.164 4.279 4.120 -0.008 0.000 0.263 101 V C 1.666 177.821 176.094 0.101 0.000 1.172 101 V CA 0.974 63.296 62.300 0.036 0.000 1.140 101 V CB -1.165 30.647 31.823 -0.018 0.000 0.784 101 V HN 0.737 nan 8.190 nan 0.000 0.467 102 E N 1.175 121.430 120.200 0.092 0.000 2.042 102 E HA 0.042 4.388 4.350 -0.008 0.000 0.189 102 E C 2.336 179.005 176.600 0.116 0.000 0.974 102 E CA 1.294 57.748 56.400 0.090 0.000 0.806 102 E CB -0.366 29.372 29.700 0.064 0.000 0.769 102 E HN 0.596 nan 8.360 nan 0.000 0.451 103 R N -0.351 120.221 120.500 0.121 0.000 2.081 103 R HA -0.145 4.190 4.340 -0.008 0.000 0.235 103 R C 2.165 178.568 176.300 0.170 0.000 1.131 103 R CA 1.260 57.435 56.100 0.124 0.000 0.960 103 R CB -0.463 29.905 30.300 0.113 0.000 0.856 103 R HN 0.191 nan 8.270 nan 0.000 0.436 104 F N 1.473 121.452 119.950 0.047 0.000 2.025 104 F HA -0.231 4.290 4.527 -0.010 0.000 0.297 104 F C 2.228 178.056 175.800 0.047 0.000 1.132 104 F CA 1.937 59.967 58.000 0.050 0.000 1.191 104 F CB -0.199 38.826 39.000 0.041 0.000 0.963 104 F HN -0.055 nan 8.300 nan 0.000 0.481 105 R N -0.286 120.427 120.500 0.355 0.000 2.261 105 R HA -0.210 4.125 4.340 -0.008 0.000 0.236 105 R C 1.926 178.279 176.300 0.088 0.000 1.141 105 R CA 1.393 57.613 56.100 0.200 0.000 1.001 105 R CB -0.297 30.103 30.300 0.167 0.000 0.866 105 R HN 0.170 nan 8.270 nan 0.000 0.468 106 K N 0.121 120.568 120.400 0.077 0.000 2.202 106 K HA 0.029 4.344 4.320 -0.008 0.000 0.201 106 K C 1.660 178.276 176.600 0.026 0.000 1.051 106 K CA 0.701 57.020 56.287 0.053 0.000 0.977 106 K CB 0.242 32.780 32.500 0.063 0.000 0.792 106 K HN -0.089 nan 8.250 nan 0.000 0.469 107 V N 0.224 120.136 119.914 -0.003 0.000 2.488 107 V HA -0.119 3.997 4.120 -0.008 0.000 0.246 107 V C 2.184 178.241 176.094 -0.063 0.000 1.046 107 V CA 1.219 63.510 62.300 -0.015 0.000 1.053 107 V CB -0.152 31.662 31.823 -0.014 0.000 0.679 107 V HN 0.022 nan 8.190 nan 0.000 0.458 108 V N 0.118 119.935 119.914 -0.161 0.000 2.255 108 V HA -0.291 3.824 4.120 -0.008 0.000 0.247 108 V C 2.524 178.588 176.094 -0.050 0.000 1.051 108 V CA 2.341 64.539 62.300 -0.170 0.000 1.018 108 V CB -0.588 31.083 31.823 -0.254 0.000 0.641 108 V HN 0.618 nan 8.190 nan 0.000 0.445 109 E N -0.560 119.634 120.200 -0.009 0.000 2.267 109 E HA -0.199 4.146 4.350 -0.008 0.000 0.197 109 E C 2.035 178.669 176.600 0.057 0.000 0.998 109 E CA 1.233 57.652 56.400 0.033 0.000 0.830 109 E CB 0.009 29.737 29.700 0.048 0.000 0.751 109 E HN 0.642 nan 8.360 nan 0.000 0.491 110 I N 0.245 120.845 120.570 0.051 0.000 2.810 110 I HA -0.125 4.040 4.170 -0.008 0.000 0.262 110 I C 1.886 178.047 176.117 0.073 0.000 1.131 110 I CA 0.103 61.447 61.300 0.074 0.000 1.453 110 I CB -0.093 37.947 38.000 0.067 0.000 1.161 110 I HN -0.012 nan 8.210 nan 0.000 0.444 111 N N 0.823 119.551 118.700 0.047 0.000 2.135 111 N HA -0.108 4.628 4.740 -0.008 0.000 0.186 111 N C 1.632 177.152 175.510 0.016 0.000 1.027 111 N CA 1.270 54.340 53.050 0.034 0.000 0.849 111 N CB -0.139 38.359 38.487 0.018 0.000 1.002 111 N HN 0.162 nan 8.380 nan 0.000 0.425 112 L N 0.699 121.925 121.223 0.005 0.000 2.296 112 L HA 0.156 4.491 4.340 -0.008 0.000 0.193 112 L C 1.949 178.850 176.870 0.052 0.000 1.123 112 L CA 1.631 56.477 54.840 0.009 0.000 0.805 112 L CB -1.329 40.717 42.059 -0.021 0.000 1.004 112 L HN 0.005 nan 8.230 nan 0.000 0.478 113 T N 0.180 114.766 114.554 0.053 0.000 2.685 113 T HA -0.181 4.164 4.350 -0.008 0.000 0.268 113 T C 1.702 176.493 174.700 0.153 0.000 1.034 113 T CA 1.450 63.619 62.100 0.114 0.000 1.149 113 T CB -1.032 67.891 68.868 0.092 0.000 0.860 113 T HN 0.591 nan 8.240 nan 0.000 0.449 114 G N 1.553 110.425 108.800 0.120 0.000 2.469 114 G HA2 -0.236 3.719 3.960 -0.008 0.000 0.219 114 G HA3 -0.236 3.719 3.960 -0.008 0.000 0.219 114 G C 1.815 176.755 174.900 0.068 0.000 1.150 114 G CA 1.501 46.691 45.100 0.151 0.000 0.763 114 G HN 0.594 nan 8.290 nan 0.000 0.561 115 V N -1.963 117.977 119.914 0.044 0.000 2.667 115 V HA 0.055 4.171 4.120 -0.008 0.000 0.252 115 V C 2.374 178.393 176.094 -0.125 0.000 1.065 115 V CA 1.635 63.913 62.300 -0.037 0.000 1.083 115 V CB -0.787 31.035 31.823 -0.001 0.000 0.692 115 V HN 0.213 nan 8.190 nan 0.000 0.468 116 F N 1.854 121.703 119.950 -0.170 0.000 2.134 116 F HA -0.059 4.462 4.527 -0.009 0.000 0.299 116 F C 1.858 177.493 175.800 -0.276 0.000 1.097 116 F CA 1.982 59.875 58.000 -0.179 0.000 1.264 116 F CB -0.309 38.623 39.000 -0.114 0.000 1.001 116 F HN 0.167 nan 8.300 nan 0.000 0.479 117 I N 0.252 120.448 120.570 -0.622 0.000 2.353 117 I HA -0.071 4.095 4.170 -0.008 0.000 0.248 117 I C 2.833 178.228 176.117 -1.204 0.000 1.119 117 I CA 1.191 61.976 61.300 -0.858 0.000 1.417 117 I CB -1.407 36.254 38.000 -0.565 0.000 1.078 117 I HN 0.233 nan 8.210 nan 0.000 0.421 118 G N 0.928 108.820 108.800 -1.514 0.000 2.491 118 G HA2 -0.267 3.688 3.960 -0.008 0.000 0.218 118 G HA3 -0.267 3.688 3.960 -0.008 0.000 0.218 118 G C 1.751 176.099 174.900 -0.920 0.000 1.180 118 G CA 0.900 44.806 45.100 -1.990 0.000 0.774 118 G HN 0.215 nan 8.290 nan 0.000 0.562 119 M N -0.012 119.230 119.600 -0.596 0.000 2.067 119 M HA -0.008 4.468 4.480 -0.008 0.000 0.260 119 M C 2.576 178.643 176.300 -0.388 0.000 1.069 119 M CA 1.600 56.678 55.300 -0.370 0.000 1.117 119 M CB -0.296 32.160 32.600 -0.240 0.000 1.334 119 M HN 0.192 nan 8.290 nan 0.000 0.407 120 K N -0.204 119.855 120.400 -0.569 0.000 2.152 120 K HA -0.142 4.174 4.320 -0.008 0.000 0.206 120 K C 1.560 177.953 176.600 -0.344 0.000 1.048 120 K CA 1.694 57.679 56.287 -0.503 0.000 0.933 120 K CB 0.001 32.005 32.500 -0.826 0.000 0.721 120 K HN 0.305 nan 8.250 nan 0.000 0.447 121 T N 0.066 114.398 114.554 -0.369 0.000 2.896 121 T HA -0.060 4.286 4.350 -0.008 0.000 0.263 121 T C 1.707 176.350 174.700 -0.095 0.000 1.050 121 T CA 0.816 62.805 62.100 -0.186 0.000 1.140 121 T CB 0.149 68.961 68.868 -0.094 0.000 0.877 121 T HN 0.020 nan 8.240 nan 0.000 0.457 122 V N 1.068 120.909 119.914 -0.122 0.000 2.649 122 V HA 0.051 4.166 4.120 -0.008 0.000 0.248 122 V C 2.215 178.279 176.094 -0.050 0.000 1.054 122 V CA 0.650 62.923 62.300 -0.044 0.000 1.073 122 V CB -0.437 31.375 31.823 -0.018 0.000 0.699 122 V HN 0.458 nan 8.190 nan 0.000 0.463 123 I N 0.610 121.129 120.570 -0.084 0.000 2.121 123 I HA -0.295 3.870 4.170 -0.008 0.000 0.243 123 I C -0.163 175.931 176.117 -0.039 0.000 1.047 123 I CA 2.368 63.630 61.300 -0.063 0.000 1.308 123 I CB -1.595 36.358 38.000 -0.079 0.000 1.015 123 I HN 0.376 nan 8.210 nan 0.000 0.410 124 P HA -0.169 nan 4.420 nan 0.000 0.215 124 P C 1.493 178.787 177.300 -0.010 0.000 1.157 124 P CA 1.944 65.031 63.100 -0.021 0.000 0.868 124 P CB -0.061 31.626 31.700 -0.021 0.000 0.788 125 A N -1.109 121.708 122.820 -0.004 0.000 2.032 125 A HA -0.213 4.102 4.320 -0.008 0.000 0.221 125 A C 2.066 179.653 177.584 0.004 0.000 1.165 125 A CA 1.819 53.861 52.037 0.007 0.000 0.645 125 A CB -1.303 17.709 19.000 0.021 0.000 0.807 125 A HN 0.164 nan 8.150 nan 0.000 0.453 126 M N -1.506 118.092 119.600 -0.003 0.000 2.466 126 M HA 0.004 4.480 4.480 -0.008 0.000 0.265 126 M C 1.878 178.175 176.300 -0.006 0.000 1.122 126 M CA 0.873 56.170 55.300 -0.005 0.000 1.157 126 M CB -0.184 32.409 32.600 -0.010 0.000 1.352 126 M HN 0.299 nan 8.290 nan 0.000 0.464 127 K N 0.626 121.021 120.400 -0.008 0.000 2.103 127 K HA -0.150 4.165 4.320 -0.008 0.000 0.204 127 K C 1.404 178.003 176.600 -0.003 0.000 1.052 127 K CA 1.577 57.860 56.287 -0.006 0.000 0.945 127 K CB -0.225 32.270 32.500 -0.009 0.000 0.722 127 K HN 0.247 nan 8.250 nan 0.000 0.443 128 D N 0.985 121.384 120.400 -0.002 0.000 2.106 128 D HA -0.177 4.458 4.640 -0.008 0.000 0.191 128 D C 1.728 178.029 176.300 0.001 0.000 0.997 128 D CA 1.582 55.582 54.000 0.000 0.000 0.834 128 D CB 0.026 40.827 40.800 0.003 0.000 0.956 128 D HN 0.218 nan 8.370 nan 0.000 0.448 129 A N -0.764 122.057 122.820 0.001 0.000 2.172 129 A HA 0.258 4.573 4.320 -0.008 0.000 0.216 129 A C 1.884 179.468 177.584 -0.001 0.000 1.154 129 A CA 1.369 53.407 52.037 0.001 0.000 0.701 129 A CB -0.739 18.261 19.000 0.000 0.000 0.789 129 A HN 0.578 nan 8.150 nan 0.000 0.465 130 G N -2.617 106.182 108.800 -0.001 0.000 2.160 130 G HA2 0.309 4.264 3.960 -0.008 0.000 0.244 130 G HA3 0.309 4.264 3.960 -0.008 0.000 0.244 130 G C 0.875 175.775 174.900 0.000 0.000 1.022 130 G CA 0.468 45.568 45.100 -0.000 0.000 0.741 130 G HN 2.362 nan 8.290 nan 0.000 0.508 131 G N -2.391 106.408 108.800 -0.002 0.000 2.312 131 G HA2 0.688 4.643 3.960 -0.008 0.000 0.347 131 G HA3 0.688 4.643 3.960 -0.008 0.000 0.347 131 G C -0.047 174.851 174.900 -0.004 0.000 1.564 131 G CA 0.884 45.983 45.100 -0.001 0.000 0.981 131 G HN 2.275 nan 8.290 nan 0.000 0.678 132 G N -1.458 107.339 108.800 -0.005 0.000 2.623 132 G HA2 0.788 4.743 3.960 -0.008 0.000 0.290 132 G HA3 0.788 4.743 3.960 -0.008 0.000 0.290 132 G C -1.191 173.704 174.900 -0.007 0.000 1.437 132 G CA 0.549 45.645 45.100 -0.006 0.000 0.798 132 G HN 1.709 nan 8.290 nan 0.000 0.488 133 S N -0.246 115.450 115.700 -0.007 0.000 2.756 133 S HA 0.606 5.072 4.470 -0.008 0.000 0.303 133 S C -0.569 174.026 174.600 -0.008 0.000 1.135 133 S CA -0.627 57.568 58.200 -0.008 0.000 1.066 133 S CB 0.262 63.459 63.200 -0.005 0.000 1.008 133 S HN 0.480 nan 8.310 nan 0.000 0.482 134 I N 5.030 125.592 120.570 -0.014 0.000 2.307 134 I HA 0.371 4.536 4.170 -0.008 0.000 0.289 134 I C -0.630 175.477 176.117 -0.018 0.000 1.021 134 I CA -0.785 60.505 61.300 -0.016 0.000 1.224 134 I CB 1.645 39.626 38.000 -0.031 0.000 1.376 134 I HN 0.277 nan 8.210 nan 0.000 0.470 135 V N 6.421 126.328 119.914 -0.011 0.000 2.328 135 V HA 0.279 4.395 4.120 -0.008 0.000 0.278 135 V C -0.038 176.042 176.094 -0.023 0.000 1.021 135 V CA -0.752 61.537 62.300 -0.019 0.000 0.838 135 V CB 0.954 32.770 31.823 -0.012 0.000 0.999 135 V HN 0.610 nan 8.190 nan 0.000 0.447 136 N N 4.826 123.499 118.700 -0.045 0.000 2.434 136 N HA 0.400 5.135 4.740 -0.008 0.000 0.272 136 N C -0.504 174.949 175.510 -0.094 0.000 1.040 136 N CA -0.545 52.472 53.050 -0.056 0.000 0.956 136 N CB 1.757 40.204 38.487 -0.066 0.000 1.108 136 N HN 0.385 nan 8.380 nan 0.000 0.481 137 I N 1.410 121.938 120.570 -0.071 0.000 2.291 137 I HA 0.110 4.275 4.170 -0.008 0.000 0.292 137 I C 1.319 177.357 176.117 -0.132 0.000 1.064 137 I CA 0.217 61.464 61.300 -0.089 0.000 1.269 137 I CB -0.066 37.919 38.000 -0.024 0.000 1.418 137 I HN 0.410 nan 8.210 nan 0.000 0.485 138 S N 4.548 120.084 115.700 -0.273 0.000 3.161 138 S HA 0.609 5.074 4.470 -0.008 0.000 0.214 138 S C 0.251 174.724 174.600 -0.213 0.000 1.105 138 S CA -0.113 57.889 58.200 -0.331 0.000 1.369 138 S CB 1.011 63.838 63.200 -0.622 0.000 0.959 138 S HN 0.677 nan 8.310 nan 0.000 0.572 139 S N -2.248 113.357 115.700 -0.157 0.000 2.611 139 S HA 0.530 4.995 4.470 -0.008 0.000 0.270 139 S C 0.230 174.931 174.600 0.168 0.000 1.131 139 S CA 0.068 58.303 58.200 0.057 0.000 0.826 139 S CB 0.477 63.713 63.200 0.060 0.000 1.095 139 S HN 1.007 nan 8.310 nan 0.000 0.461 140 A N 1.687 124.614 122.820 0.178 0.000 2.084 140 A HA 0.122 4.437 4.320 -0.008 0.000 0.221 140 A C 2.068 179.594 177.584 -0.096 0.000 1.161 140 A CA 2.258 54.322 52.037 0.045 0.000 0.653 140 A CB -1.111 17.979 19.000 0.150 0.000 0.802 140 A HN 1.442 nan 8.150 nan 0.000 0.457 141 A N -0.909 121.910 122.820 -0.002 0.000 2.168 141 A HA 0.255 4.571 4.320 -0.008 0.000 0.215 141 A C 2.061 179.585 177.584 -0.100 0.000 1.152 141 A CA 1.385 53.418 52.037 -0.006 0.000 0.716 141 A CB -0.742 18.324 19.000 0.110 0.000 0.794 141 A HN 0.690 nan 8.150 nan 0.000 0.465 142 G N -1.185 107.450 108.800 -0.277 0.000 2.838 142 G HA2 0.201 4.156 3.960 -0.008 0.000 0.210 142 G HA3 0.201 4.156 3.960 -0.008 0.000 0.210 142 G C 1.253 175.351 174.900 -1.337 0.000 1.153 142 G CA 0.320 45.003 45.100 -0.695 0.000 0.778 142 G HN 0.413 nan 8.290 nan 0.000 0.539 143 L N -0.419 120.322 121.223 -0.803 0.000 2.463 143 L HA 0.443 4.779 4.340 -0.008 0.000 0.219 143 L C 0.976 177.586 176.870 -0.433 0.000 1.088 143 L CA 0.299 54.675 54.840 -0.774 0.000 0.849 143 L CB 0.036 41.744 42.059 -0.585 0.000 1.012 143 L HN 0.297 nan 8.230 nan 0.000 0.468 144 M N -2.793 116.724 119.600 -0.138 0.000 2.683 144 M HA 0.555 5.030 4.480 -0.008 0.000 0.274 144 M C -0.154 176.343 176.300 0.328 0.000 1.272 144 M CA -0.721 54.665 55.300 0.142 0.000 0.833 144 M CB 1.221 33.762 32.600 -0.098 0.000 1.708 144 M HN -0.175 nan 8.290 nan 0.000 0.463 145 G N 1.965 110.892 108.800 0.211 0.000 2.439 145 G HA2 0.486 4.441 3.960 -0.008 0.000 0.298 145 G HA3 0.486 4.441 3.960 -0.008 0.000 0.298 145 G C -0.833 174.082 174.900 0.025 0.000 1.044 145 G CA -0.418 44.747 45.100 0.108 0.000 1.168 145 G HN 0.625 nan 8.290 nan 0.000 0.433 146 L N 2.493 123.744 121.223 0.046 0.000 2.275 146 L HA 0.508 4.844 4.340 -0.008 0.000 0.288 146 L C 0.956 177.825 176.870 -0.001 0.000 1.046 146 L CA -0.757 54.072 54.840 -0.018 0.000 0.805 146 L CB 1.411 43.473 42.059 0.004 0.000 1.193 146 L HN 0.570 nan 8.230 nan 0.000 0.426 147 A N 3.989 126.785 122.820 -0.040 0.000 2.425 147 A HA 0.413 4.728 4.320 -0.008 0.000 0.249 147 A C 0.578 178.098 177.584 -0.106 0.000 1.084 147 A CA -0.290 51.685 52.037 -0.102 0.000 0.781 147 A CB 0.277 19.192 19.000 -0.140 0.000 1.019 147 A HN 0.843 nan 8.150 nan 0.000 0.490 148 L N 0.546 121.647 121.223 -0.203 0.000 4.291 148 L HA -0.209 4.127 4.340 -0.008 0.000 0.413 148 L C 1.392 178.276 176.870 0.024 0.000 1.162 148 L CA 1.702 56.453 54.840 -0.148 0.000 0.961 148 L CB -2.621 39.355 42.059 -0.138 0.000 2.095 148 L HN 1.042 nan 8.230 nan 0.000 0.838 149 T N -5.662 108.938 114.554 0.075 0.000 3.129 149 T HA 0.328 4.673 4.350 -0.008 0.000 0.267 149 T C 1.268 176.090 174.700 0.204 0.000 1.018 149 T CA 0.564 62.776 62.100 0.187 0.000 0.903 149 T CB 0.905 69.952 68.868 0.298 0.000 1.067 149 T HN 0.371 nan 8.240 nan 0.000 0.549 150 S N 3.007 118.798 115.700 0.151 0.000 3.163 150 S HA -0.373 4.092 4.470 -0.008 0.000 0.538 150 S C 2.201 176.916 174.600 0.191 0.000 0.914 150 S CA 3.429 61.742 58.200 0.189 0.000 3.390 150 S CB -1.409 61.925 63.200 0.222 0.000 2.357 150 S HN 1.125 nan 8.310 nan 0.000 0.513 151 S N -0.086 115.718 115.700 0.174 0.000 2.423 151 S HA -0.226 4.239 4.470 -0.008 0.000 0.238 151 S C 1.730 176.269 174.600 -0.101 0.000 1.028 151 S CA 2.069 60.142 58.200 -0.212 0.000 1.000 151 S CB -0.959 62.013 63.200 -0.380 0.000 0.797 151 S HN 0.792 nan 8.310 nan 0.000 0.487 152 Y N 2.719 122.989 120.300 -0.050 0.000 2.314 152 Y HA 0.191 4.740 4.550 -0.003 0.000 0.293 152 Y C 2.341 178.262 175.900 0.035 0.000 1.129 152 Y CA 0.696 58.789 58.100 -0.011 0.000 1.201 152 Y CB -0.922 37.554 38.460 0.026 0.000 0.999 152 Y HN 0.279 nan 8.280 nan 0.000 0.541 153 G N -0.135 108.702 108.800 0.062 0.000 2.424 153 G HA2 -0.193 3.763 3.960 -0.008 0.000 0.214 153 G HA3 -0.193 3.763 3.960 -0.008 0.000 0.214 153 G C 1.816 176.782 174.900 0.110 0.000 1.202 153 G CA 0.727 45.877 45.100 0.084 0.000 0.793 153 G HN 0.516 nan 8.290 nan 0.000 0.534 154 A N 0.850 123.699 122.820 0.048 0.000 2.186 154 A HA 0.005 4.320 4.320 -0.008 0.000 0.219 154 A C 2.568 180.150 177.584 -0.003 0.000 1.159 154 A CA 2.570 54.623 52.037 0.027 0.000 0.680 154 A CB -0.415 18.605 19.000 0.034 0.000 0.787 154 A HN 0.710 nan 8.150 nan 0.000 0.467 155 S N -1.582 114.077 115.700 -0.068 0.000 2.468 155 S HA 0.057 4.522 4.470 -0.008 0.000 0.226 155 S C 1.766 176.323 174.600 -0.072 0.000 1.051 155 S CA 0.424 58.575 58.200 -0.081 0.000 0.943 155 S CB -0.095 63.035 63.200 -0.117 0.000 0.810 155 S HN 0.303 nan 8.310 nan 0.000 0.509 156 K N 1.086 121.397 120.400 -0.149 0.000 2.097 156 K HA 0.011 4.327 4.320 -0.008 0.000 0.206 156 K C 1.448 178.004 176.600 -0.073 0.000 1.049 156 K CA 1.074 57.244 56.287 -0.195 0.000 0.933 156 K CB -0.638 31.637 32.500 -0.374 0.000 0.717 156 K HN 0.585 nan 8.250 nan 0.000 0.442 157 W N 0.757 121.996 121.300 -0.101 0.000 2.436 157 W HA -0.039 4.589 4.660 -0.054 0.000 0.284 157 W C 2.260 178.754 176.519 -0.043 0.000 1.225 157 W CA 1.468 58.783 57.345 -0.050 0.000 1.271 157 W CB -0.552 28.879 29.460 -0.049 0.000 1.114 157 W HN 0.213 nan 8.180 nan 0.000 0.559 158 G N -0.710 108.184 108.800 0.157 0.000 2.421 158 G HA2 -0.173 3.782 3.960 -0.008 0.000 0.217 158 G HA3 -0.173 3.782 3.960 -0.008 0.000 0.217 158 G C 1.421 176.339 174.900 0.031 0.000 1.143 158 G CA 1.094 46.240 45.100 0.077 0.000 0.784 158 G HN 0.116 nan 8.290 nan 0.000 0.541 159 V N 0.525 120.437 119.914 -0.004 0.000 2.453 159 V HA -0.087 4.028 4.120 -0.008 0.000 0.247 159 V C 2.751 178.825 176.094 -0.034 0.000 1.048 159 V CA 1.933 64.214 62.300 -0.031 0.000 1.049 159 V CB -0.329 31.451 31.823 -0.072 0.000 0.672 159 V HN 0.413 nan 8.190 nan 0.000 0.457 160 R N 0.454 120.935 120.500 -0.032 0.000 2.105 160 R HA -0.135 4.200 4.340 -0.008 0.000 0.239 160 R C 2.209 178.515 176.300 0.011 0.000 1.135 160 R CA 1.888 57.979 56.100 -0.015 0.000 0.967 160 R CB -0.652 29.632 30.300 -0.028 0.000 0.861 160 R HN 0.512 nan 8.270 nan 0.000 0.442 161 G N 0.276 109.099 108.800 0.038 0.000 2.430 161 G HA2 -0.174 3.781 3.960 -0.008 0.000 0.216 161 G HA3 -0.174 3.781 3.960 -0.008 0.000 0.216 161 G C 1.239 176.153 174.900 0.022 0.000 1.146 161 G CA 0.207 45.332 45.100 0.042 0.000 0.793 161 G HN 0.278 nan 8.290 nan 0.000 0.537 162 L N 0.852 122.085 121.223 0.017 0.000 2.156 162 L HA 0.110 4.445 4.340 -0.008 0.000 0.208 162 L C 2.934 179.810 176.870 0.010 0.000 1.095 162 L CA 1.415 56.266 54.840 0.019 0.000 0.770 162 L CB -0.193 41.883 42.059 0.029 0.000 0.914 162 L HN 0.129 nan 8.230 nan 0.000 0.439 163 S N -0.493 115.205 115.700 -0.003 0.000 2.356 163 S HA -0.182 4.283 4.470 -0.008 0.000 0.223 163 S C 1.893 176.486 174.600 -0.012 0.000 1.032 163 S CA 1.434 59.625 58.200 -0.014 0.000 1.005 163 S CB -0.159 63.026 63.200 -0.026 0.000 0.867 163 S HN 0.430 nan 8.310 nan 0.000 0.449 164 K N 1.024 121.420 120.400 -0.006 0.000 2.025 164 K HA -0.058 4.258 4.320 -0.008 0.000 0.207 164 K C 2.115 178.711 176.600 -0.008 0.000 1.049 164 K CA 1.322 57.604 56.287 -0.009 0.000 0.933 164 K CB -0.519 31.978 32.500 -0.004 0.000 0.714 164 K HN 0.362 nan 8.250 nan 0.000 0.438 165 L N -1.142 120.081 121.223 0.000 0.000 2.201 165 L HA 0.077 4.412 4.340 -0.008 0.000 0.212 165 L C 2.195 179.066 176.870 0.001 0.000 1.105 165 L CA 1.530 56.371 54.840 0.001 0.000 0.775 165 L CB -0.691 41.372 42.059 0.006 0.000 0.913 165 L HN -0.053 nan 8.230 nan 0.000 0.440 166 A N 0.463 123.284 122.820 0.001 0.000 1.898 166 A HA 0.237 4.552 4.320 -0.008 0.000 0.214 166 A C 2.571 180.147 177.584 -0.013 0.000 1.183 166 A CA 1.281 53.317 52.037 -0.002 0.000 0.622 166 A CB -1.046 17.952 19.000 -0.003 0.000 0.824 166 A HN 0.511 nan 8.150 nan 0.000 0.444 167 A N -0.227 122.581 122.820 -0.019 0.000 1.917 167 A HA -0.120 4.195 4.320 -0.008 0.000 0.219 167 A C 2.401 179.968 177.584 -0.028 0.000 1.182 167 A CA 2.245 54.265 52.037 -0.028 0.000 0.633 167 A CB -1.201 17.778 19.000 -0.034 0.000 0.819 167 A HN 1.112 nan 8.150 nan 0.000 0.448 168 V N -0.072 119.828 119.914 -0.023 0.000 2.379 168 V HA -0.197 3.918 4.120 -0.008 0.000 0.245 168 V C 2.028 178.113 176.094 -0.014 0.000 1.044 168 V CA 2.562 64.850 62.300 -0.021 0.000 1.036 168 V CB -0.687 31.126 31.823 -0.018 0.000 0.664 168 V HN 0.681 nan 8.190 nan 0.000 0.453 169 E N 0.106 120.300 120.200 -0.009 0.000 2.204 169 E HA -0.154 4.192 4.350 -0.008 0.000 0.195 169 E C 1.883 178.478 176.600 -0.008 0.000 0.990 169 E CA 1.691 58.088 56.400 -0.005 0.000 0.821 169 E CB -0.138 29.562 29.700 0.000 0.000 0.750 169 E HN 0.625 nan 8.360 nan 0.000 0.477 170 L N -0.774 120.441 121.223 -0.012 0.000 2.693 170 L HA 0.229 4.564 4.340 -0.008 0.000 0.235 170 L C 2.205 179.067 176.870 -0.012 0.000 1.127 170 L CA -0.018 54.815 54.840 -0.013 0.000 0.914 170 L CB 0.254 42.303 42.059 -0.018 0.000 1.193 170 L HN 0.079 nan 8.230 nan 0.000 0.502 171 G N 1.111 109.902 108.800 -0.015 0.000 2.529 171 G HA2 -0.363 3.592 3.960 -0.008 0.000 0.219 171 G HA3 -0.363 3.592 3.960 -0.008 0.000 0.219 171 G C 1.621 176.520 174.900 -0.001 0.000 1.177 171 G CA 1.771 46.862 45.100 -0.015 0.000 0.773 171 G HN 0.433 nan 8.290 nan 0.000 0.573 172 T N -2.423 112.132 114.554 0.002 0.000 3.155 172 T HA 0.020 4.366 4.350 -0.008 0.000 0.264 172 T C 1.531 176.236 174.700 0.008 0.000 1.160 172 T CA 1.428 63.533 62.100 0.010 0.000 1.075 172 T CB 0.057 68.930 68.868 0.009 0.000 0.921 172 T HN 0.213 nan 8.240 nan 0.000 0.533 173 D N 1.046 121.448 120.400 0.003 0.000 2.360 173 D HA 0.116 4.751 4.640 -0.008 0.000 0.210 173 D C 1.159 177.461 176.300 0.002 0.000 1.047 173 D CA -0.109 53.891 54.000 0.001 0.000 0.854 173 D CB 0.056 40.853 40.800 -0.005 0.000 0.936 173 D HN 0.352 nan 8.370 nan 0.000 0.514 174 R N -0.439 120.064 120.500 0.006 0.000 3.919 174 R HA -0.152 4.184 4.340 -0.008 0.000 0.412 174 R C -0.499 175.803 176.300 0.003 0.000 1.102 174 R CA 0.382 56.488 56.100 0.010 0.000 1.082 174 R CB -1.670 28.637 30.300 0.011 0.000 1.671 174 R HN 0.166 nan 8.270 nan 0.000 0.540 175 I N 2.131 122.698 120.570 -0.005 0.000 2.306 175 I HA 0.237 4.402 4.170 -0.008 0.000 0.288 175 I C 0.300 176.408 176.117 -0.016 0.000 1.036 175 I CA -0.432 60.861 61.300 -0.011 0.000 1.221 175 I CB 1.204 39.194 38.000 -0.016 0.000 1.385 175 I HN 0.006 nan 8.210 nan 0.000 0.472 176 R N 4.995 125.486 120.500 -0.015 0.000 2.308 176 R HA 0.589 4.925 4.340 -0.008 0.000 0.305 176 R C -0.920 175.366 176.300 -0.024 0.000 1.053 176 R CA -0.561 55.526 56.100 -0.021 0.000 0.957 176 R CB 1.421 31.711 30.300 -0.017 0.000 1.022 176 R HN 0.330 nan 8.270 nan 0.000 0.461 177 V N 3.336 123.233 119.914 -0.029 0.000 2.444 177 V HA 0.387 4.502 4.120 -0.008 0.000 0.294 177 V C -0.674 175.402 176.094 -0.030 0.000 1.022 177 V CA -0.928 61.354 62.300 -0.029 0.000 0.850 177 V CB 1.570 33.375 31.823 -0.029 0.000 0.992 177 V HN 0.839 nan 8.190 nan 0.000 0.426 178 N N 1.727 120.409 118.700 -0.029 0.000 2.277 178 N HA 0.667 5.403 4.740 -0.008 0.000 0.286 178 N C -0.862 174.623 175.510 -0.041 0.000 1.140 178 N CA -0.719 52.315 53.050 -0.027 0.000 0.799 178 N CB 2.215 40.690 38.487 -0.020 0.000 1.596 178 N HN 0.735 nan 8.380 nan 0.000 0.473 179 S N -0.219 115.455 115.700 -0.044 0.000 2.565 179 S HA 0.752 5.217 4.470 -0.008 0.000 0.290 179 S C -0.422 174.104 174.600 -0.124 0.000 1.150 179 S CA -0.663 57.463 58.200 -0.124 0.000 1.058 179 S CB 1.220 64.310 63.200 -0.183 0.000 1.032 179 S HN 0.258 nan 8.310 nan 0.000 0.510 180 V N 2.693 122.481 119.914 -0.210 0.000 2.667 180 V HA 0.460 4.575 4.120 -0.008 0.000 0.308 180 V C -0.461 175.446 176.094 -0.313 0.000 1.048 180 V CA -0.683 61.543 62.300 -0.124 0.000 0.928 180 V CB 1.543 33.332 31.823 -0.056 0.000 1.004 180 V HN 0.956 nan 8.190 nan 0.000 0.444 181 H N 3.031 122.085 119.070 -0.027 0.000 2.854 181 H HA 0.329 4.894 4.556 0.015 0.000 0.275 181 H C -2.711 172.633 175.328 0.027 0.000 1.198 181 H CA -1.583 54.450 56.048 -0.026 0.000 1.489 181 H CB 1.802 31.523 29.762 -0.069 0.000 1.519 181 H HN 0.424 nan 8.280 nan 0.000 0.503 182 P HA 0.163 nan 4.420 nan 0.000 0.278 182 P C 0.585 178.017 177.300 0.221 0.000 1.238 182 P CA -0.164 63.021 63.100 0.142 0.000 0.794 182 P CB 1.467 33.229 31.700 0.105 0.000 0.955 183 G N 1.298 110.235 108.800 0.228 0.000 2.642 183 G HA2 0.435 4.391 3.960 -0.008 0.000 0.291 183 G HA3 0.435 4.391 3.960 -0.008 0.000 0.291 183 G C -0.373 174.583 174.900 0.093 0.000 1.345 183 G CA -0.863 44.449 45.100 0.354 0.000 1.043 183 G HN 0.392 nan 8.290 nan 0.000 0.528 184 M N 1.548 121.013 119.600 -0.226 0.000 2.997 184 M HA 0.027 4.503 4.480 -0.008 0.000 0.401 184 M C 0.140 176.424 176.300 -0.025 0.000 1.798 184 M CA 0.319 55.516 55.300 -0.173 0.000 1.286 184 M CB -1.339 31.091 32.600 -0.282 0.000 2.036 184 M HN 0.230 nan 8.290 nan 0.000 0.480 185 T N 4.773 119.348 114.554 0.035 0.000 2.829 185 T HA 0.197 4.542 4.350 -0.008 0.000 0.282 185 T C -0.940 173.809 174.700 0.082 0.000 0.990 185 T CA -0.299 61.842 62.100 0.068 0.000 1.028 185 T CB 0.463 69.371 68.868 0.067 0.000 0.951 185 T HN 0.338 nan 8.240 nan 0.000 0.460 186 Y N 3.258 123.552 120.300 -0.011 0.000 2.674 186 Y HA 0.331 4.875 4.550 -0.009 0.000 0.354 186 Y C 0.805 176.700 175.900 -0.009 0.000 1.089 186 Y CA 0.574 58.664 58.100 -0.016 0.000 1.444 186 Y CB -0.045 38.404 38.460 -0.018 0.000 1.187 186 Y HN 0.579 nan 8.280 nan 0.000 0.523 187 T N 5.796 120.178 114.554 -0.286 0.000 2.858 187 T HA 0.370 4.715 4.350 -0.008 0.000 0.285 187 T C -1.892 172.592 174.700 -0.360 0.000 1.052 187 T CA -2.221 59.750 62.100 -0.215 0.000 1.009 187 T CB 1.662 70.468 68.868 -0.103 0.000 1.241 187 T HN 0.264 nan 8.240 nan 0.000 0.542 188 P HA -0.043 nan 4.420 nan 0.000 0.211 188 P C 1.541 178.724 177.300 -0.195 0.000 1.179 188 P CA 1.106 64.082 63.100 -0.206 0.000 0.910 188 P CB -0.026 31.608 31.700 -0.110 0.000 0.785 189 M N -0.218 119.300 119.600 -0.137 0.000 2.108 189 M HA -0.133 4.343 4.480 -0.008 0.000 0.261 189 M C 1.834 178.056 176.300 -0.130 0.000 1.066 189 M CA 2.279 57.512 55.300 -0.112 0.000 1.107 189 M CB -1.704 30.848 32.600 -0.081 0.000 1.356 189 M HN -0.021 nan 8.290 nan 0.000 0.406 190 T N -2.113 112.347 114.554 -0.156 0.000 2.881 190 T HA -0.030 4.315 4.350 -0.008 0.000 0.270 190 T C 1.821 176.402 174.700 -0.197 0.000 1.068 190 T CA 1.275 63.286 62.100 -0.148 0.000 1.131 190 T CB -0.953 67.835 68.868 -0.133 0.000 0.871 190 T HN 0.396 nan 8.240 nan 0.000 0.479 191 A N 1.896 124.518 122.820 -0.329 0.000 1.970 191 A HA 0.094 4.410 4.320 -0.008 0.000 0.216 191 A C 1.993 179.488 177.584 -0.149 0.000 1.170 191 A CA 0.832 52.658 52.037 -0.352 0.000 0.645 191 A CB -0.370 18.250 19.000 -0.633 0.000 0.816 191 A HN 0.625 nan 8.150 nan 0.000 0.447 192 E N -0.238 119.880 120.200 -0.136 0.000 2.416 192 E HA 0.049 4.394 4.350 -0.008 0.000 0.189 192 E C 0.480 177.043 176.600 -0.062 0.000 1.091 192 E CA 0.450 56.802 56.400 -0.079 0.000 0.889 192 E CB -0.002 29.654 29.700 -0.074 0.000 1.015 192 E HN 0.482 nan 8.360 nan 0.000 0.479 193 T N -0.944 113.567 114.554 -0.071 0.000 3.023 193 T HA 0.182 4.527 4.350 -0.008 0.000 0.253 193 T C 1.235 175.905 174.700 -0.050 0.000 1.038 193 T CA 0.396 62.463 62.100 -0.055 0.000 0.962 193 T CB 0.901 69.731 68.868 -0.063 0.000 1.018 193 T HN 0.357 nan 8.240 nan 0.000 0.521 194 G N 1.784 110.555 108.800 -0.048 0.000 2.131 194 G HA2 -0.186 3.769 3.960 -0.008 0.000 0.223 194 G HA3 -0.186 3.769 3.960 -0.008 0.000 0.223 194 G C -0.090 174.785 174.900 -0.042 0.000 0.990 194 G CA -0.669 44.410 45.100 -0.035 0.000 0.671 194 G HN 0.428 nan 8.290 nan 0.000 0.521 195 I N 1.634 122.180 120.570 -0.040 0.000 2.483 195 I HA 0.216 4.381 4.170 -0.008 0.000 0.291 195 I C 1.249 177.431 176.117 0.110 0.000 1.112 195 I CA -0.340 60.944 61.300 -0.026 0.000 1.350 195 I CB 0.536 38.520 38.000 -0.026 0.000 1.419 195 I HN 0.190 nan 8.210 nan 0.000 0.523 196 R N 7.149 127.657 120.500 0.014 0.000 2.291 196 R HA 0.102 4.438 4.340 -0.008 0.000 0.333 196 R C 0.307 176.585 176.300 -0.037 0.000 1.082 196 R CA -0.587 55.524 56.100 0.017 0.000 0.948 196 R CB 0.442 30.727 30.300 -0.026 0.000 1.009 196 R HN 0.610 nan 8.270 nan 0.000 0.460 197 Q N 2.837 122.550 119.800 -0.144 0.000 2.624 197 Q HA 0.177 4.512 4.340 -0.008 0.000 0.256 197 Q C 0.224 176.080 176.000 -0.240 0.000 1.119 197 Q CA 0.452 55.983 55.803 -0.453 0.000 0.995 197 Q CB 0.353 28.412 28.738 -1.132 0.000 1.318 197 Q HN 0.769 nan 8.270 nan 0.000 0.534 198 G N 0.142 108.812 108.800 -0.218 0.000 2.619 198 G HA2 -0.120 3.835 3.960 -0.008 0.000 0.686 198 G HA3 -0.120 3.835 3.960 -0.008 0.000 0.686 198 G C -1.362 173.497 174.900 -0.069 0.000 1.256 198 G CA -0.292 44.732 45.100 -0.126 0.000 0.826 198 G HN 0.753 nan 8.290 nan 0.000 0.619 199 E N 0.307 120.476 120.200 -0.051 0.000 2.366 199 E HA 0.473 4.818 4.350 -0.008 0.000 0.266 199 E C 1.435 178.026 176.600 -0.014 0.000 1.015 199 E CA 1.890 58.274 56.400 -0.027 0.000 0.906 199 E CB 0.315 30.000 29.700 -0.025 0.000 0.979 199 E HN 2.278 nan 8.360 nan 0.000 0.443 200 G N 4.515 113.316 108.800 0.001 0.000 2.199 200 G HA2 -0.316 3.639 3.960 -0.008 0.000 0.254 200 G HA3 -0.316 3.639 3.960 -0.008 0.000 0.254 200 G C 0.792 175.707 174.900 0.025 0.000 0.982 200 G CA 0.315 45.423 45.100 0.014 0.000 0.632 200 G HN 0.589 nan 8.290 nan 0.000 0.529 201 N N -0.445 118.265 118.700 0.016 0.000 2.461 201 N HA 0.105 4.840 4.740 -0.008 0.000 0.188 201 N C -0.301 175.231 175.510 0.037 0.000 1.134 201 N CA 0.589 53.644 53.050 0.008 0.000 0.878 201 N CB 0.228 38.696 38.487 -0.031 0.000 0.972 201 N HN 0.471 nan 8.380 nan 0.000 0.456 202 Y N 0.556 120.829 120.300 -0.046 0.000 2.541 202 Y HA 0.365 4.913 4.550 -0.004 0.000 0.350 202 Y C -2.194 173.680 175.900 -0.044 0.000 1.075 202 Y CA -2.972 55.091 58.100 -0.061 0.000 1.302 202 Y CB 1.467 39.855 38.460 -0.120 0.000 1.094 202 Y HN -0.117 nan 8.280 nan 0.000 0.579 203 P HA -0.072 nan 4.420 nan 0.000 0.222 203 P C 0.500 177.857 177.300 0.095 0.000 1.147 203 P CA 1.381 64.568 63.100 0.145 0.000 0.790 203 P CB 0.471 32.252 31.700 0.135 0.000 0.780 204 N N -1.682 117.081 118.700 0.104 0.000 2.362 204 N HA 0.033 4.768 4.740 -0.008 0.000 0.204 204 N C -0.094 175.274 175.510 -0.236 0.000 1.166 204 N CA 0.554 53.590 53.050 -0.024 0.000 0.831 204 N CB -0.204 38.372 38.487 0.148 0.000 1.008 204 N HN 0.013 nan 8.380 nan 0.000 0.472 205 T N -0.637 113.725 114.554 -0.320 0.000 2.921 205 T HA 0.286 4.632 4.350 -0.008 0.000 0.297 205 T C -2.066 172.569 174.700 -0.108 0.000 1.013 205 T CA -2.087 59.858 62.100 -0.258 0.000 0.990 205 T CB 1.419 69.956 68.868 -0.552 0.000 1.023 205 T HN -0.244 nan 8.240 nan 0.000 0.447 206 P HA -0.148 nan 4.420 nan 0.000 0.219 206 P C 1.304 178.595 177.300 -0.015 0.000 1.153 206 P CA 1.352 64.446 63.100 -0.010 0.000 0.865 206 P CB 0.089 31.791 31.700 0.004 0.000 0.788 207 M N -2.498 117.084 119.600 -0.030 0.000 2.562 207 M HA 0.159 4.634 4.480 -0.008 0.000 0.257 207 M C 0.938 177.227 176.300 -0.020 0.000 1.099 207 M CA 1.088 56.374 55.300 -0.023 0.000 1.099 207 M CB -0.478 32.106 32.600 -0.026 0.000 1.427 207 M HN 0.037 nan 8.290 nan 0.000 0.489 208 G N 2.108 110.891 108.800 -0.028 0.000 2.198 208 G HA2 -0.310 3.646 3.960 -0.008 0.000 0.260 208 G HA3 -0.310 3.646 3.960 -0.008 0.000 0.260 208 G C -0.003 174.919 174.900 0.037 0.000 1.025 208 G CA 0.767 45.871 45.100 0.007 0.000 0.769 208 G HN 0.644 nan 8.290 nan 0.000 0.507 209 R N -2.630 117.885 120.500 0.024 0.000 2.741 209 R HA 0.717 5.052 4.340 -0.008 0.000 0.274 209 R C -0.402 175.932 176.300 0.056 0.000 1.029 209 R CA -0.605 55.527 56.100 0.054 0.000 0.880 209 R CB 0.908 31.210 30.300 0.004 0.000 1.264 209 R HN 0.935 nan 8.270 nan 0.000 0.465 210 V N -0.609 119.345 119.914 0.068 0.000 2.617 210 V HA 0.814 4.929 4.120 -0.008 0.000 0.298 210 V C 0.598 176.711 176.094 0.032 0.000 1.048 210 V CA 0.004 62.348 62.300 0.073 0.000 0.964 210 V CB 1.149 33.044 31.823 0.120 0.000 1.004 210 V HN 0.917 nan 8.190 nan 0.000 0.466 214 P HA -0.050 nan 4.420 nan 0.000 0.219 214 P C 1.284 178.607 177.300 0.040 0.000 1.150 214 P CA 1.730 64.862 63.100 0.054 0.000 0.814 214 P CB 0.179 31.912 31.700 0.055 0.000 0.787 215 G N 0.192 109.013 108.800 0.036 0.000 2.432 215 G HA2 -0.248 3.707 3.960 -0.008 0.000 0.219 215 G HA3 -0.248 3.707 3.960 -0.008 0.000 0.219 215 G C 1.380 176.294 174.900 0.023 0.000 1.135 215 G CA 0.561 45.677 45.100 0.026 0.000 0.767 215 G HN 0.301 nan 8.290 nan 0.000 0.550 216 E N -0.497 119.719 120.200 0.026 0.000 2.208 216 E HA -0.019 4.326 4.350 -0.008 0.000 0.193 216 E C 2.124 178.741 176.600 0.028 0.000 0.988 216 E CA 0.407 56.822 56.400 0.024 0.000 0.828 216 E CB 0.041 29.755 29.700 0.023 0.000 0.763 216 E HN 0.466 nan 8.360 nan 0.000 0.478 217 I N 0.422 121.011 120.570 0.032 0.000 2.867 217 I HA -0.028 4.137 4.170 -0.008 0.000 0.265 217 I C 2.166 178.299 176.117 0.026 0.000 1.162 217 I CA 0.444 61.763 61.300 0.033 0.000 1.471 217 I CB -0.167 37.857 38.000 0.040 0.000 1.123 217 I HN -0.027 nan 8.210 nan 0.000 0.440 218 A N 0.879 123.714 122.820 0.025 0.000 1.865 218 A HA -0.147 4.168 4.320 -0.008 0.000 0.217 218 A C 2.510 180.104 177.584 0.016 0.000 1.191 218 A CA 2.042 54.092 52.037 0.021 0.000 0.623 218 A CB -1.608 17.405 19.000 0.021 0.000 0.826 218 A HN 0.411 nan 8.150 nan 0.000 0.444 219 G N -0.536 108.274 108.800 0.016 0.000 2.505 219 G HA2 -0.098 3.857 3.960 -0.008 0.000 0.220 219 G HA3 -0.098 3.857 3.960 -0.008 0.000 0.220 219 G C 1.716 176.623 174.900 0.012 0.000 1.145 219 G CA 1.761 46.868 45.100 0.012 0.000 0.761 219 G HN 0.930 nan 8.290 nan 0.000 0.571 220 A N -0.242 122.587 122.820 0.015 0.000 1.969 220 A HA 0.189 4.504 4.320 -0.008 0.000 0.218 220 A C 2.577 180.167 177.584 0.011 0.000 1.169 220 A CA 1.631 53.677 52.037 0.014 0.000 0.635 220 A CB -0.355 18.656 19.000 0.019 0.000 0.810 220 A HN 0.268 nan 8.150 nan 0.000 0.445 221 V N -0.357 119.563 119.914 0.010 0.000 2.358 221 V HA -0.199 3.916 4.120 -0.008 0.000 0.246 221 V C 2.570 178.666 176.094 0.005 0.000 1.047 221 V CA 1.857 64.160 62.300 0.006 0.000 1.035 221 V CB -0.660 31.168 31.823 0.008 0.000 0.658 221 V HN 0.375 nan 8.190 nan 0.000 0.452 222 V N 0.492 120.409 119.914 0.006 0.000 2.287 222 V HA -0.282 3.833 4.120 -0.008 0.000 0.248 222 V C 2.552 178.647 176.094 0.002 0.000 1.053 222 V CA 2.305 64.607 62.300 0.003 0.000 1.027 222 V CB -0.807 31.018 31.823 0.003 0.000 0.646 222 V HN 0.545 nan 8.190 nan 0.000 0.447 223 K N 0.418 120.821 120.400 0.005 0.000 2.057 223 K HA -0.148 4.167 4.320 -0.008 0.000 0.207 223 K C 2.016 178.620 176.600 0.006 0.000 1.049 223 K CA 1.778 58.069 56.287 0.006 0.000 0.931 223 K CB -0.374 32.131 32.500 0.008 0.000 0.714 223 K HN 0.459 nan 8.250 nan 0.000 0.440 224 L N 0.859 122.085 121.223 0.005 0.000 2.376 224 L HA -0.107 4.228 4.340 -0.008 0.000 0.219 224 L C 2.226 179.097 176.870 0.001 0.000 1.133 224 L CA -0.001 54.841 54.840 0.004 0.000 0.816 224 L CB -0.106 41.954 42.059 0.001 0.000 0.933 224 L HN 0.107 nan 8.230 nan 0.000 0.449 225 L N -1.178 120.045 121.223 -0.000 0.000 2.307 225 L HA 0.059 4.394 4.340 -0.008 0.000 0.211 225 L C 1.706 178.574 176.870 -0.004 0.000 1.099 225 L CA 0.682 55.521 54.840 -0.003 0.000 0.816 225 L CB -0.224 41.832 42.059 -0.005 0.000 0.952 225 L HN 0.187 nan 8.230 nan 0.000 0.455 226 S N -1.391 114.308 115.700 -0.002 0.000 2.640 226 S HA 0.083 4.548 4.470 -0.008 0.000 0.262 226 S C 0.554 175.156 174.600 0.004 0.000 1.232 226 S CA -0.554 57.645 58.200 -0.001 0.000 0.988 226 S CB 0.325 63.525 63.200 -0.001 0.000 1.034 226 S HN 0.132 nan 8.310 nan 0.000 0.569 227 D N 0.380 120.782 120.400 0.004 0.000 2.340 227 D HA 0.103 4.739 4.640 -0.008 0.000 0.220 227 D C 0.580 176.889 176.300 0.014 0.000 1.039 227 D CA 0.456 54.462 54.000 0.009 0.000 0.866 227 D CB -0.296 40.507 40.800 0.005 0.000 0.913 227 D HN 0.505 nan 8.370 nan 0.000 0.523 228 T N -0.275 114.286 114.554 0.013 0.000 3.219 228 T HA 0.023 4.368 4.350 -0.008 0.000 0.249 228 T C 1.010 175.724 174.700 0.024 0.000 1.099 228 T CA 0.169 62.278 62.100 0.015 0.000 0.988 228 T CB 0.011 68.885 68.868 0.009 0.000 0.999 228 T HN 0.114 nan 8.240 nan 0.000 0.550 229 S N -0.906 114.813 115.700 0.032 0.000 2.968 229 S HA 0.090 4.556 4.470 -0.008 0.000 0.243 229 S C 1.424 176.060 174.600 0.060 0.000 0.799 229 S CA -0.246 57.981 58.200 0.045 0.000 1.101 229 S CB -0.423 62.794 63.200 0.028 0.000 1.313 229 S HN 0.266 nan 8.310 nan 0.000 0.521 230 S N 0.480 116.221 115.700 0.069 0.000 2.420 230 S HA -0.176 4.290 4.470 -0.008 0.000 0.237 230 S C 1.083 175.778 174.600 0.158 0.000 1.023 230 S CA 1.118 59.369 58.200 0.084 0.000 0.991 230 S CB -0.712 62.527 63.200 0.066 0.000 0.792 230 S HN 0.648 nan 8.310 nan 0.000 0.488 231 Y N 1.778 122.075 120.300 -0.005 0.000 2.457 231 Y HA 0.408 4.956 4.550 -0.003 0.000 0.263 231 Y C 0.193 176.090 175.900 -0.004 0.000 1.164 231 Y CA -1.254 56.843 58.100 -0.004 0.000 1.274 231 Y CB 0.269 38.726 38.460 -0.004 0.000 1.097 231 Y HN 0.027 nan 8.280 nan 0.000 0.523 232 V N 1.580 121.507 119.914 0.022 0.000 2.356 232 V HA 0.276 4.391 4.120 -0.008 0.000 0.258 232 V C 0.274 176.330 176.094 -0.062 0.000 1.065 232 V CA 0.055 62.332 62.300 -0.039 0.000 0.935 232 V CB 0.383 32.205 31.823 -0.001 0.000 1.061 232 V HN 0.217 nan 8.190 nan 0.000 0.484 233 T N 2.901 117.389 114.554 -0.110 0.000 2.933 233 T HA 0.606 4.951 4.350 -0.008 0.000 0.305 233 T C 0.751 175.398 174.700 -0.087 0.000 1.092 233 T CA 0.707 62.755 62.100 -0.086 0.000 1.008 233 T CB 1.512 70.329 68.868 -0.085 0.000 1.102 233 T HN 1.291 nan 8.240 nan 0.000 0.469 234 G N 2.027 110.792 108.800 -0.058 0.000 2.179 234 G HA2 -0.048 3.907 3.960 -0.008 0.000 0.260 234 G HA3 -0.048 3.907 3.960 -0.008 0.000 0.260 234 G C 0.576 175.452 174.900 -0.040 0.000 0.977 234 G CA 0.315 45.386 45.100 -0.049 0.000 0.641 234 G HN 1.353 nan 8.290 nan 0.000 0.533 235 A N 0.099 122.896 122.820 -0.039 0.000 2.267 235 A HA 0.722 5.037 4.320 -0.008 0.000 0.271 235 A C 0.535 178.119 177.584 -0.000 0.000 1.131 235 A CA 0.705 52.727 52.037 -0.025 0.000 0.818 235 A CB 0.303 19.287 19.000 -0.025 0.000 1.118 235 A HN 1.470 nan 8.150 nan 0.000 0.501 236 E N -0.509 119.698 120.200 0.012 0.000 2.313 236 E HA 0.478 4.823 4.350 -0.008 0.000 0.280 236 E C -1.968 174.670 176.600 0.063 0.000 0.898 236 E CA -0.692 55.753 56.400 0.075 0.000 0.803 236 E CB 0.963 30.706 29.700 0.071 0.000 1.286 236 E HN 0.437 nan 8.360 nan 0.000 0.401 237 L N 2.552 123.839 121.223 0.106 0.000 2.317 237 L HA 0.814 5.149 4.340 -0.008 0.000 0.281 237 L C -1.173 175.764 176.870 0.113 0.000 1.024 237 L CA -0.431 54.450 54.840 0.068 0.000 0.810 237 L CB 1.670 43.754 42.059 0.041 0.000 1.240 237 L HN 0.759 nan 8.230 nan 0.000 0.427 238 A N 4.934 127.787 122.820 0.055 0.000 2.304 238 A HA 0.688 5.003 4.320 -0.008 0.000 0.314 238 A C -1.140 176.480 177.584 0.061 0.000 1.187 238 A CA -0.522 51.556 52.037 0.069 0.000 0.810 238 A CB 1.053 20.047 19.000 -0.009 0.000 1.183 238 A HN 0.527 nan 8.150 nan 0.000 0.487 239 V N 3.484 123.447 119.914 0.081 0.000 2.239 239 V HA 0.344 4.459 4.120 -0.008 0.000 0.267 239 V C -0.512 175.632 176.094 0.084 0.000 1.056 239 V CA -0.123 62.216 62.300 0.065 0.000 0.830 239 V CB 0.204 32.060 31.823 0.055 0.000 1.090 239 V HN 0.967 nan 8.190 nan 0.000 0.459 240 D N 1.509 121.960 120.400 0.085 0.000 2.651 240 D HA 0.211 4.847 4.640 -0.008 0.000 0.280 240 D C 1.276 177.616 176.300 0.066 0.000 1.496 240 D CA 0.232 54.300 54.000 0.113 0.000 0.792 240 D CB 0.223 41.171 40.800 0.247 0.000 1.144 240 D HN 0.613 nan 8.370 nan 0.000 0.470 241 G N 0.257 109.075 108.800 0.030 0.000 2.233 241 G HA2 -0.028 3.928 3.960 -0.008 0.000 0.270 241 G HA3 -0.028 3.928 3.960 -0.008 0.000 0.270 241 G C 1.252 176.161 174.900 0.014 0.000 1.011 241 G CA 0.719 45.821 45.100 0.002 0.000 0.762 241 G HN 1.529 nan 8.290 nan 0.000 0.511 242 G N -2.635 106.193 108.800 0.047 0.000 2.159 242 G HA2 -0.279 3.677 3.960 -0.008 0.000 0.227 242 G HA3 -0.279 3.677 3.960 -0.008 0.000 0.227 242 G C 1.067 176.030 174.900 0.104 0.000 0.986 242 G CA 0.781 45.910 45.100 0.048 0.000 0.651 242 G HN 1.080 nan 8.290 nan 0.000 0.523 243 W N 1.027 122.263 121.300 -0.106 0.000 2.338 243 W HA -0.014 4.650 4.660 0.006 0.000 0.304 243 W C 2.361 178.809 176.519 -0.118 0.000 1.212 243 W CA 2.340 59.603 57.345 -0.136 0.000 1.264 243 W CB -0.748 28.633 29.460 -0.131 0.000 1.142 243 W HN 0.188 nan 8.180 nan 0.000 0.512 244 T N -1.178 113.389 114.554 0.023 0.000 2.978 244 T HA -0.144 4.201 4.350 -0.008 0.000 0.262 244 T C 2.005 176.643 174.700 -0.103 0.000 1.063 244 T CA 2.283 64.308 62.100 -0.125 0.000 1.140 244 T CB -0.532 68.260 68.868 -0.127 0.000 0.886 244 T HN 0.301 nan 8.240 nan 0.000 0.470 245 T N -0.723 113.800 114.554 -0.051 0.000 2.652 245 T HA 0.227 4.572 4.350 -0.008 0.000 0.267 245 T C 0.989 175.657 174.700 -0.053 0.000 1.039 245 T CA 1.551 63.623 62.100 -0.046 0.000 1.153 245 T CB -0.474 68.381 68.868 -0.022 0.000 0.863 245 T HN 0.534 nan 8.240 nan 0.000 0.428 246 G N 0.648 109.416 108.800 -0.054 0.000 2.368 246 G HA2 0.505 4.460 3.960 -0.008 0.000 0.293 246 G HA3 0.505 4.460 3.960 -0.008 0.000 0.293 246 G C -3.238 171.620 174.900 -0.069 0.000 1.467 246 G CA -0.801 44.262 45.100 -0.062 0.000 0.804 246 G HN 0.262 nan 8.290 nan 0.000 0.535 247 P HA 0.194 nan 4.420 nan 0.000 0.269 247 P C 0.339 177.635 177.300 -0.007 0.000 1.211 247 P CA 0.250 63.263 63.100 -0.145 0.000 0.781 247 P CB 0.241 31.871 31.700 -0.116 0.000 0.877 248 T N 1.038 115.607 114.554 0.025 0.000 2.926 248 T HA 0.044 4.389 4.350 -0.008 0.000 0.307 248 T C 1.879 176.653 174.700 0.123 0.000 1.059 248 T CA -0.541 61.607 62.100 0.080 0.000 1.122 248 T CB 0.385 69.314 68.868 0.100 0.000 0.972 248 T HN 0.117 nan 8.240 nan 0.000 0.545 249 V N 2.967 122.930 119.914 0.083 0.000 2.324 249 V HA -0.244 3.872 4.120 -0.008 0.000 0.250 249 V C 2.560 178.708 176.094 0.090 0.000 1.060 249 V CA 2.152 64.496 62.300 0.074 0.000 1.042 249 V CB -0.682 31.171 31.823 0.050 0.000 0.650 249 V HN 0.877 nan 8.190 nan 0.000 0.450 250 K N -0.686 119.774 120.400 0.099 0.000 2.063 250 K HA -0.261 4.055 4.320 -0.008 0.000 0.208 250 K C 2.207 178.880 176.600 0.122 0.000 1.048 250 K CA 2.046 58.391 56.287 0.096 0.000 0.928 250 K CB -0.413 32.147 32.500 0.100 0.000 0.713 250 K HN 0.536 nan 8.250 nan 0.000 0.442 251 Y N 0.431 120.750 120.300 0.032 0.000 2.263 251 Y HA -0.124 4.423 4.550 -0.005 0.000 0.292 251 Y C 1.731 177.645 175.900 0.024 0.000 1.130 251 Y CA 1.133 59.252 58.100 0.032 0.000 1.179 251 Y CB 0.146 38.629 38.460 0.038 0.000 0.998 251 Y HN -0.126 nan 8.280 nan 0.000 0.532 252 V N -0.003 120.023 119.914 0.187 0.000 2.453 252 V HA -0.314 3.802 4.120 -0.008 0.000 0.247 252 V C 2.092 178.201 176.094 0.025 0.000 1.048 252 V CA 2.176 64.538 62.300 0.104 0.000 1.049 252 V CB -0.514 31.369 31.823 0.100 0.000 0.672 252 V HN 0.421 nan 8.190 nan 0.000 0.457 253 M N -0.915 118.700 119.600 0.025 0.000 2.349 253 M HA 0.213 4.688 4.480 -0.008 0.000 0.266 253 M C 1.723 178.006 176.300 -0.028 0.000 1.076 253 M CA 1.436 56.738 55.300 0.004 0.000 1.126 253 M CB -0.052 32.558 32.600 0.016 0.000 1.392 253 M HN 0.529 nan 8.290 nan 0.000 0.440 254 G N -1.145 107.621 108.800 -0.056 0.000 4.492 254 G HA2 -0.208 3.747 3.960 -0.008 0.000 0.265 254 G HA3 -0.208 3.747 3.960 -0.008 0.000 0.265 254 G C -0.372 174.496 174.900 -0.053 0.000 1.702 254 G CA -0.141 44.894 45.100 -0.109 0.000 1.266 254 G HN 0.356 nan 8.290 nan 0.000 0.643 255 Q N 0.000 119.785 119.800 -0.025 0.000 2.315 255 Q HA 0.000 4.335 4.340 -0.008 0.000 0.214 255 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 255 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 255 Q HN 0.000 nan 8.270 nan 0.000 0.481