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 1ph2_1_B DATA FIRST_RESID 9 DATA SEQUENCE QQQSAFKQLY TELFNNEGDF SKVSSNLKKP LKCYVKESYP HFLVTDGYFF DATA SEQUENCE VAPYFTKEAV NEFHAKFPNV NIVDLTDKVI VINNWSLELR RVNSAEVFTS DATA SEQUENCE YANLEARLIV HSFKPNLQER LNPTRYPVNL FRDDEFKTTI QHFRHTALQA DATA SEQUENCE AINKTVKGDN LVDISKVADA AGKKGKVDAG IVKASASKGD EFSDFSFKEG DATA SEQUENCE NTATLKIADI FVQEKG 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.979 176.000 -0.035 0.000 1.003 9 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 9 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 10 Q N 2.125 121.903 119.800 -0.036 0.000 2.286 10 Q HA 0.083 4.422 4.340 -0.001 0.000 0.267 10 Q C 0.144 176.079 176.000 -0.108 0.000 1.028 10 Q CA 0.929 56.690 55.803 -0.071 0.000 0.901 10 Q CB 1.116 29.826 28.738 -0.046 0.000 1.183 10 Q HN 0.745 nan 8.270 nan 0.000 0.392 11 Q N 1.713 121.380 119.800 -0.221 0.000 2.398 11 Q HA 0.091 4.430 4.340 -0.001 0.000 0.204 11 Q C -0.174 175.602 176.000 -0.374 0.000 0.932 11 Q CA 0.398 56.026 55.803 -0.292 0.000 0.916 11 Q CB 0.595 29.080 28.738 -0.422 0.000 1.024 11 Q HN 0.584 nan 8.270 nan 0.000 0.504 12 S N -0.032 115.445 115.700 -0.370 0.000 2.399 12 S HA 0.410 4.880 4.470 -0.001 0.000 0.301 12 S C 0.915 175.489 174.600 -0.044 0.000 1.093 12 S CA -0.206 57.909 58.200 -0.142 0.000 1.077 12 S CB 1.077 64.315 63.200 0.062 0.000 0.980 12 S HN 0.323 nan 8.310 nan 0.000 0.494 13 A N 5.743 128.531 122.820 -0.054 0.000 1.917 13 A HA -0.023 4.296 4.320 -0.001 0.000 0.219 13 A C 1.708 179.323 177.584 0.051 0.000 1.182 13 A CA 1.480 53.493 52.037 -0.039 0.000 0.633 13 A CB -0.998 17.926 19.000 -0.127 0.000 0.819 13 A HN 0.901 nan 8.150 nan 0.000 0.448 14 F N -0.418 119.469 119.950 -0.106 0.000 2.102 14 F HA -0.185 4.341 4.527 -0.001 0.000 0.298 14 F C 2.510 178.060 175.800 -0.416 0.000 1.105 14 F CA 1.471 59.295 58.000 -0.293 0.000 1.239 14 F CB -0.092 38.674 39.000 -0.391 0.000 0.991 14 F HN 0.219 nan 8.300 nan 0.000 0.474 15 K N 0.699 120.981 120.400 -0.197 0.000 2.057 15 K HA -0.275 4.044 4.320 -0.001 0.000 0.207 15 K C 2.113 178.607 176.600 -0.176 0.000 1.049 15 K CA 1.678 57.710 56.287 -0.424 0.000 0.931 15 K CB -0.223 32.041 32.500 -0.392 0.000 0.714 15 K HN 0.254 nan 8.250 nan 0.000 0.440 16 Q N 0.531 120.306 119.800 -0.042 0.000 2.016 16 Q HA -0.146 4.193 4.340 -0.001 0.000 0.200 16 Q C 2.171 178.240 176.000 0.114 0.000 0.978 16 Q CA 1.447 57.271 55.803 0.036 0.000 0.833 16 Q CB -0.065 28.700 28.738 0.044 0.000 0.895 16 Q HN 0.335 nan 8.270 nan 0.000 0.427 17 L N -0.317 121.011 121.223 0.175 0.000 1.956 17 L HA -0.255 4.084 4.340 -0.001 0.000 0.216 17 L C 2.469 179.503 176.870 0.274 0.000 1.073 17 L CA 1.617 56.621 54.840 0.273 0.000 0.762 17 L CB -0.842 41.431 42.059 0.356 0.000 0.889 17 L HN 0.329 nan 8.230 nan 0.000 0.433 18 Y N 0.220 120.500 120.300 -0.034 0.000 2.193 18 Y HA -0.265 4.285 4.550 -0.001 0.000 0.285 18 Y C 2.865 178.883 175.900 0.197 0.000 1.166 18 Y CA 1.622 59.703 58.100 -0.030 0.000 1.181 18 Y CB -1.352 36.925 38.460 -0.305 0.000 0.976 18 Y HN 0.206 nan 8.280 nan 0.000 0.520 19 T N -0.525 114.215 114.554 0.310 0.000 2.737 19 T HA -0.168 4.181 4.350 -0.001 0.000 0.265 19 T C 1.758 176.621 174.700 0.271 0.000 1.038 19 T CA 1.569 63.888 62.100 0.365 0.000 1.144 19 T CB -0.213 68.778 68.868 0.207 0.000 0.866 19 T HN 0.395 nan 8.240 nan 0.000 0.434 20 E N 0.454 120.768 120.200 0.192 0.000 2.110 20 E HA -0.120 4.230 4.350 -0.001 0.000 0.193 20 E C 2.155 178.835 176.600 0.134 0.000 0.988 20 E CA 0.734 57.226 56.400 0.155 0.000 0.804 20 E CB -0.246 29.535 29.700 0.136 0.000 0.745 20 E HN 0.215 nan 8.360 nan 0.000 0.458 21 L N 0.258 121.543 121.223 0.104 0.000 1.989 21 L HA -0.193 4.147 4.340 -0.001 0.000 0.211 21 L C 1.997 178.801 176.870 -0.111 0.000 1.071 21 L CA 1.751 56.577 54.840 -0.025 0.000 0.749 21 L CB -0.588 41.360 42.059 -0.186 0.000 0.890 21 L HN 0.056 nan 8.230 nan 0.000 0.431 22 F N -0.075 119.820 119.950 -0.092 0.000 2.134 22 F HA -0.196 4.330 4.527 -0.001 0.000 0.299 22 F C 2.114 177.899 175.800 -0.024 0.000 1.097 22 F CA 1.314 59.164 58.000 -0.250 0.000 1.264 22 F CB -0.357 38.478 39.000 -0.274 0.000 1.001 22 F HN 0.230 nan 8.300 nan 0.000 0.479 23 N N -0.057 118.798 118.700 0.258 0.000 2.571 23 N HA -0.095 4.644 4.740 -0.001 0.000 0.189 23 N C -0.039 175.584 175.510 0.187 0.000 1.154 23 N CA 0.672 53.858 53.050 0.228 0.000 0.907 23 N CB -0.344 38.259 38.487 0.194 0.000 0.977 23 N HN 0.261 nan 8.380 nan 0.000 0.449 24 N N 1.032 119.830 118.700 0.163 0.000 2.599 24 N HA -0.011 4.728 4.740 -0.001 0.000 0.309 24 N C -0.659 174.943 175.510 0.153 0.000 1.743 24 N CA 0.037 53.168 53.050 0.136 0.000 0.918 24 N CB 0.335 38.880 38.487 0.097 0.000 1.339 24 N HN 0.300 nan 8.380 nan 0.000 0.493 25 E N -0.714 119.644 120.200 0.264 0.000 2.257 25 E HA -0.290 4.059 4.350 -0.001 0.000 0.224 25 E C 0.614 177.335 176.600 0.201 0.000 1.286 25 E CA 0.824 57.450 56.400 0.377 0.000 0.716 25 E CB -2.179 27.704 29.700 0.304 0.000 1.159 25 E HN 0.415 nan 8.360 nan 0.000 0.367 26 G N 0.496 109.264 108.800 -0.053 0.000 2.187 26 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.261 26 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.261 26 G C -0.108 174.782 174.900 -0.017 0.000 1.000 26 G CA 0.420 45.393 45.100 -0.212 0.000 0.718 26 G HN 0.632 nan 8.290 nan 0.000 0.519 27 D N -0.506 119.931 120.400 0.061 0.000 2.411 27 D HA 0.322 4.961 4.640 -0.001 0.000 0.225 27 D C 0.995 177.372 176.300 0.128 0.000 1.156 27 D CA -0.817 53.242 54.000 0.098 0.000 0.874 27 D CB 0.049 40.902 40.800 0.089 0.000 1.034 27 D HN 0.003 nan 8.370 nan 0.000 0.502 28 F N 3.137 123.069 119.950 -0.030 0.000 2.546 28 F HA -0.116 4.411 4.527 -0.001 0.000 0.298 28 F C 2.183 177.976 175.800 -0.013 0.000 1.120 28 F CA 0.925 58.910 58.000 -0.026 0.000 1.456 28 F CB -0.031 38.950 39.000 -0.031 0.000 1.088 28 F HN 0.345 nan 8.300 nan 0.000 0.572 29 S N -0.956 114.694 115.700 -0.083 0.000 2.478 29 S HA -0.028 4.441 4.470 -0.001 0.000 0.222 29 S C 1.729 176.249 174.600 -0.134 0.000 1.008 29 S CA 0.263 58.362 58.200 -0.169 0.000 0.928 29 S CB -0.364 62.796 63.200 -0.067 0.000 0.781 29 S HN 0.452 nan 8.310 nan 0.000 0.518 30 K N 0.833 121.195 120.400 -0.063 0.000 2.400 30 K HA 0.294 4.613 4.320 -0.001 0.000 0.194 30 K C 0.505 177.087 176.600 -0.029 0.000 1.033 30 K CA 0.045 56.315 56.287 -0.029 0.000 1.021 30 K CB 0.202 32.713 32.500 0.019 0.000 0.808 30 K HN 0.314 nan 8.250 nan 0.000 0.505 31 V N 2.065 121.945 119.914 -0.057 0.000 2.811 31 V HA -0.006 4.113 4.120 -0.001 0.000 0.302 31 V C -0.062 176.002 176.094 -0.050 0.000 1.063 31 V CA -0.125 62.167 62.300 -0.013 0.000 1.088 31 V CB 1.202 33.058 31.823 0.055 0.000 0.982 31 V HN 0.212 nan 8.190 nan 0.000 0.485 32 S N 4.577 120.283 115.700 0.009 0.000 2.642 32 S HA -0.054 4.416 4.470 -0.001 0.000 0.308 32 S C 1.492 176.081 174.600 -0.018 0.000 1.255 32 S CA 0.445 58.649 58.200 0.006 0.000 1.057 32 S CB 0.790 64.016 63.200 0.043 0.000 0.785 32 S HN 1.189 nan 8.310 nan 0.000 0.500 33 S N 2.893 118.570 115.700 -0.039 0.000 2.383 33 S HA -0.179 4.290 4.470 -0.001 0.000 0.227 33 S C 1.397 175.993 174.600 -0.006 0.000 1.026 33 S CA 0.962 59.128 58.200 -0.057 0.000 0.981 33 S CB -0.518 62.650 63.200 -0.054 0.000 0.818 33 S HN 0.872 nan 8.310 nan 0.000 0.472 34 N N 1.908 120.621 118.700 0.022 0.000 2.617 34 N HA -0.006 4.733 4.740 -0.001 0.000 0.198 34 N C 0.906 176.471 175.510 0.092 0.000 1.317 34 N CA 0.428 53.508 53.050 0.049 0.000 0.892 34 N CB -0.361 38.152 38.487 0.044 0.000 1.041 34 N HN 0.512 nan 8.380 nan 0.000 0.450 35 L N -0.939 120.355 121.223 0.118 0.000 3.086 35 L HA 0.217 4.557 4.340 -0.001 0.000 0.274 35 L C 0.811 177.898 176.870 0.361 0.000 1.184 35 L CA -0.035 54.938 54.840 0.220 0.000 1.002 35 L CB 0.373 42.566 42.059 0.224 0.000 1.383 35 L HN -0.048 nan 8.230 nan 0.000 0.582 36 K N 1.944 122.456 120.400 0.186 0.000 2.577 36 K HA 0.106 4.425 4.320 -0.001 0.000 0.210 36 K C 0.183 176.836 176.600 0.089 0.000 1.048 36 K CA -0.125 56.188 56.287 0.043 0.000 1.188 36 K CB 0.138 32.502 32.500 -0.227 0.000 0.910 36 K HN 0.287 nan 8.250 nan 0.000 0.483 37 K N 0.487 121.062 120.400 0.292 0.000 2.090 37 K HA 0.327 4.647 4.320 -0.001 0.000 0.250 37 K C -2.724 174.154 176.600 0.462 0.000 1.004 37 K CA -2.043 54.403 56.287 0.265 0.000 0.919 37 K CB 0.075 32.694 32.500 0.198 0.000 1.045 37 K HN -0.298 nan 8.250 nan 0.000 0.471 38 P HA -0.096 nan 4.420 nan 0.000 0.266 38 P C -1.032 176.494 177.300 0.378 0.000 1.180 38 P CA 0.353 63.711 63.100 0.429 0.000 0.765 38 P CB 0.315 32.177 31.700 0.270 0.000 0.806 39 L N 2.715 124.129 121.223 0.320 0.000 2.318 39 L HA 0.362 4.701 4.340 -0.001 0.000 0.277 39 L C 0.657 177.591 176.870 0.107 0.000 1.008 39 L CA -0.591 54.321 54.840 0.118 0.000 0.846 39 L CB 1.092 43.097 42.059 -0.090 0.000 1.220 39 L HN 0.267 nan 8.230 nan 0.000 0.423 40 K N 4.406 124.852 120.400 0.077 0.000 2.263 40 K HA 0.467 4.787 4.320 -0.001 0.000 0.282 40 K C -0.901 175.719 176.600 0.033 0.000 1.089 40 K CA -0.418 55.917 56.287 0.080 0.000 0.907 40 K CB 0.509 33.052 32.500 0.072 0.000 1.148 40 K HN 0.760 nan 8.250 nan 0.000 0.470 41 C N 2.551 121.893 119.300 0.069 0.000 2.626 41 C HA 0.417 4.876 4.460 -0.001 0.000 0.310 41 C C -0.572 174.488 174.990 0.118 0.000 1.191 41 C CA -1.625 57.426 59.018 0.054 0.000 1.517 41 C CB -0.256 27.512 27.740 0.048 0.000 2.102 41 C HN 0.827 nan 8.230 nan 0.000 0.479 42 Y N 2.129 122.416 120.300 -0.022 0.000 2.425 42 Y HA 0.494 5.044 4.550 -0.001 0.000 0.331 42 Y C -0.035 175.838 175.900 -0.045 0.000 1.157 42 Y CA -0.213 57.869 58.100 -0.031 0.000 1.372 42 Y CB 0.750 39.169 38.460 -0.069 0.000 1.253 42 Y HN 0.687 nan 8.280 nan 0.000 0.536 43 V N 8.850 128.312 119.914 -0.754 0.000 2.389 43 V HA 0.083 4.203 4.120 -0.001 0.000 0.264 43 V C 1.067 176.488 176.094 -1.122 0.000 1.049 43 V CA -0.267 61.573 62.300 -0.766 0.000 0.932 43 V CB 0.824 32.336 31.823 -0.519 0.000 1.011 43 V HN 0.957 nan 8.190 nan 0.000 0.475 44 K N 3.988 123.948 120.400 -0.734 0.000 2.044 44 K HA 0.073 4.393 4.320 -0.001 0.000 0.204 44 K C 0.435 176.797 176.600 -0.397 0.000 1.049 44 K CA 1.046 57.045 56.287 -0.481 0.000 0.945 44 K CB 0.408 32.726 32.500 -0.304 0.000 0.724 44 K HN 0.811 nan 8.250 nan 0.000 0.440 45 E N -1.439 118.497 120.200 -0.439 0.000 2.408 45 E HA 0.116 4.465 4.350 -0.001 0.000 0.275 45 E C -0.597 175.765 176.600 -0.396 0.000 0.935 45 E CA -0.342 55.873 56.400 -0.308 0.000 0.775 45 E CB 2.113 31.683 29.700 -0.215 0.000 1.277 45 E HN 0.169 nan 8.360 nan 0.000 0.455 46 S N -0.038 115.592 115.700 -0.117 0.000 2.679 46 S HA 0.216 4.685 4.470 -0.001 0.000 0.258 46 S C -0.371 174.453 174.600 0.373 0.000 1.068 46 S CA -0.210 58.088 58.200 0.163 0.000 1.115 46 S CB 0.503 63.846 63.200 0.239 0.000 1.078 46 S HN 0.532 nan 8.310 nan 0.000 0.603 47 Y N 1.111 121.440 120.300 0.048 0.000 2.521 47 Y HA 0.484 5.034 4.550 -0.001 0.000 0.326 47 Y C -2.870 172.996 175.900 -0.058 0.000 1.176 47 Y CA -1.427 56.667 58.100 -0.010 0.000 1.079 47 Y CB 1.110 39.566 38.460 -0.006 0.000 1.341 47 Y HN -0.095 nan 8.280 nan 0.000 0.456 48 P HA 0.072 nan 4.420 nan 0.000 0.237 48 P C -0.875 175.979 177.300 -0.743 0.000 1.178 48 P CA 1.169 63.471 63.100 -1.329 0.000 0.766 48 P CB 0.202 31.228 31.700 -1.124 0.000 0.876 49 H N -0.812 118.173 119.070 -0.142 0.000 2.547 49 H HA 0.224 4.780 4.556 -0.001 0.000 0.342 49 H C -1.020 174.332 175.328 0.041 0.000 1.048 49 H CA -0.962 55.084 56.048 -0.005 0.000 1.204 49 H CB 1.057 30.872 29.762 0.088 0.000 1.493 49 H HN -0.063 nan 8.280 nan 0.000 0.511 50 F N 4.759 124.739 119.950 0.051 0.000 2.404 50 F HA 0.295 4.822 4.527 -0.001 0.000 0.359 50 F C -0.766 175.023 175.800 -0.019 0.000 1.134 50 F CA -0.472 57.542 58.000 0.022 0.000 1.160 50 F CB 0.106 39.143 39.000 0.062 0.000 1.186 50 F HN 0.308 nan 8.300 nan 0.000 0.526 51 L N 7.653 128.661 121.223 -0.358 0.000 2.381 51 L HA 0.635 4.975 4.340 -0.001 0.000 0.274 51 L C -0.772 175.917 176.870 -0.301 0.000 0.988 51 L CA -1.228 53.486 54.840 -0.210 0.000 0.824 51 L CB 1.724 43.650 42.059 -0.221 0.000 1.263 51 L HN 0.376 nan 8.230 nan 0.000 0.410 52 V N -0.631 119.237 119.914 -0.077 0.000 2.769 52 V HA 0.908 5.027 4.120 -0.001 0.000 0.312 52 V C 0.053 176.310 176.094 0.272 0.000 1.058 52 V CA -0.392 61.912 62.300 0.007 0.000 0.952 52 V CB 1.733 33.621 31.823 0.109 0.000 1.019 52 V HN 0.842 nan 8.190 nan 0.000 0.445 53 T N -0.532 114.162 114.554 0.234 0.000 2.924 53 T HA 0.568 4.918 4.350 -0.001 0.000 0.291 53 T C -0.219 174.488 174.700 0.012 0.000 1.045 53 T CA 0.059 62.313 62.100 0.256 0.000 1.015 53 T CB 1.912 70.889 68.868 0.181 0.000 1.103 53 T HN 0.982 nan 8.240 nan 0.000 0.496 54 D N -0.648 119.646 120.400 -0.178 0.000 2.501 54 D HA 0.296 4.935 4.640 -0.001 0.000 0.226 54 D C 1.422 177.628 176.300 -0.157 0.000 1.198 54 D CA 0.133 53.878 54.000 -0.424 0.000 0.830 54 D CB -0.334 39.910 40.800 -0.927 0.000 1.014 54 D HN 1.227 nan 8.370 nan 0.000 0.496 55 G N -0.093 108.602 108.800 -0.174 0.000 2.213 55 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.236 55 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.236 55 G C 0.436 174.927 174.900 -0.682 0.000 0.991 55 G CA 0.451 45.306 45.100 -0.408 0.000 0.629 55 G HN 0.410 nan 8.290 nan 0.000 0.517 56 Y N -1.459 118.731 120.300 -0.183 0.000 2.820 56 Y HA 0.609 5.158 4.550 -0.001 0.000 0.261 56 Y C 0.988 176.543 175.900 -0.574 0.000 1.123 56 Y CA -0.358 57.513 58.100 -0.383 0.000 1.217 56 Y CB 0.463 38.678 38.460 -0.407 0.000 1.432 56 Y HN 0.167 nan 8.280 nan 0.000 0.461 57 F N -0.127 119.908 119.950 0.142 0.000 2.631 57 F HA 0.513 5.039 4.527 -0.001 0.000 0.328 57 F C -0.879 175.032 175.800 0.185 0.000 1.067 57 F CA -1.767 56.273 58.000 0.067 0.000 0.969 57 F CB 1.718 40.670 39.000 -0.079 0.000 1.332 57 F HN -0.204 nan 8.300 nan 0.000 0.490 58 F N 0.885 121.005 119.950 0.284 0.000 2.520 58 F HA 0.859 5.385 4.527 -0.001 0.000 0.322 58 F C -1.227 174.615 175.800 0.069 0.000 1.103 58 F CA -1.575 56.530 58.000 0.174 0.000 0.926 58 F CB 0.933 39.983 39.000 0.085 0.000 1.154 58 F HN 0.397 nan 8.300 nan 0.000 0.453 59 V N 0.402 120.407 119.914 0.153 0.000 3.040 59 V HA 0.969 5.089 4.120 -0.001 0.000 0.312 59 V C -0.633 175.463 176.094 0.002 0.000 1.115 59 V CA -1.024 61.221 62.300 -0.090 0.000 0.998 59 V CB 1.251 32.708 31.823 -0.611 0.000 1.042 59 V HN 1.419 nan 8.190 nan 0.000 0.433 60 A N 3.883 126.681 122.820 -0.038 0.000 2.294 60 A HA 0.797 5.116 4.320 -0.001 0.000 0.316 60 A C -2.221 175.168 177.584 -0.324 0.000 1.359 60 A CA -1.635 50.308 52.037 -0.156 0.000 0.956 60 A CB -0.035 18.811 19.000 -0.257 0.000 1.155 60 A HN 0.802 nan 8.150 nan 0.000 0.544 61 P HA 0.223 nan 4.420 nan 0.000 0.279 61 P C -1.384 175.385 177.300 -0.885 0.000 1.239 61 P CA 0.092 62.867 63.100 -0.541 0.000 0.789 61 P CB 0.567 31.901 31.700 -0.610 0.000 0.933 62 Y N 1.844 121.761 120.300 -0.640 0.000 2.356 62 Y HA 0.361 4.911 4.550 -0.001 0.000 0.334 62 Y C 0.299 175.849 175.900 -0.582 0.000 0.958 62 Y CA -0.446 57.351 58.100 -0.504 0.000 1.196 62 Y CB 0.534 38.818 38.460 -0.292 0.000 1.137 62 Y HN 0.189 nan 8.280 nan 0.000 0.485 63 F N 1.740 121.596 119.950 -0.158 0.000 2.420 63 F HA 0.317 4.844 4.527 -0.001 0.000 0.352 63 F C 0.980 176.740 175.800 -0.067 0.000 1.108 63 F CA -1.000 56.894 58.000 -0.176 0.000 1.162 63 F CB 0.865 39.692 39.000 -0.288 0.000 1.118 63 F HN 0.364 nan 8.300 nan 0.000 0.510 64 T N -0.771 113.864 114.554 0.135 0.000 2.899 64 T HA 0.150 4.499 4.350 -0.001 0.000 0.295 64 T C 1.183 175.965 174.700 0.137 0.000 1.033 64 T CA -0.896 61.278 62.100 0.122 0.000 1.084 64 T CB 1.316 70.278 68.868 0.157 0.000 0.979 64 T HN 0.773 nan 8.240 nan 0.000 0.532 65 K N 0.656 121.119 120.400 0.105 0.000 2.160 65 K HA -0.183 4.136 4.320 -0.001 0.000 0.206 65 K C 2.042 178.695 176.600 0.089 0.000 1.047 65 K CA 1.642 57.978 56.287 0.082 0.000 0.930 65 K CB -0.024 32.517 32.500 0.069 0.000 0.720 65 K HN 0.713 nan 8.250 nan 0.000 0.450 66 E N 0.422 120.693 120.200 0.119 0.000 2.051 66 E HA -0.195 4.154 4.350 -0.001 0.000 0.192 66 E C 2.068 178.759 176.600 0.152 0.000 0.991 66 E CA 1.270 57.746 56.400 0.126 0.000 0.799 66 E CB -0.639 29.148 29.700 0.145 0.000 0.748 66 E HN 0.397 nan 8.360 nan 0.000 0.449 67 A N 2.351 125.298 122.820 0.213 0.000 1.892 67 A HA -0.202 4.117 4.320 -0.001 0.000 0.218 67 A C 2.684 180.398 177.584 0.216 0.000 1.188 67 A CA 2.926 55.142 52.037 0.297 0.000 0.631 67 A CB -1.153 18.095 19.000 0.413 0.000 0.822 67 A HN 0.236 nan 8.150 nan 0.000 0.447 68 V N -1.516 118.441 119.914 0.073 0.000 2.358 68 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 68 V C 1.947 177.901 176.094 -0.232 0.000 1.047 68 V CA 2.265 64.448 62.300 -0.194 0.000 1.035 68 V CB -1.238 30.412 31.823 -0.290 0.000 0.658 68 V HN 0.467 nan 8.190 nan 0.000 0.452 69 N N 0.732 119.406 118.700 -0.043 0.000 2.084 69 N HA -0.194 4.546 4.740 -0.001 0.000 0.190 69 N C 1.945 177.506 175.510 0.084 0.000 1.030 69 N CA 2.044 55.120 53.050 0.044 0.000 0.849 69 N CB -0.529 37.998 38.487 0.067 0.000 1.012 69 N HN 0.769 nan 8.380 nan 0.000 0.423 70 E N 0.144 120.398 120.200 0.091 0.000 2.038 70 E HA -0.202 4.147 4.350 -0.001 0.000 0.195 70 E C 1.870 178.539 176.600 0.114 0.000 1.000 70 E CA 0.854 57.312 56.400 0.096 0.000 0.803 70 E CB -0.233 29.540 29.700 0.123 0.000 0.750 70 E HN 0.264 nan 8.360 nan 0.000 0.448 71 F N 1.442 121.361 119.950 -0.051 0.000 2.025 71 F HA -0.277 4.249 4.527 -0.001 0.000 0.297 71 F C 2.268 178.162 175.800 0.157 0.000 1.132 71 F CA 2.511 60.479 58.000 -0.052 0.000 1.191 71 F CB -0.619 38.113 39.000 -0.447 0.000 0.963 71 F HN 0.184 nan 8.300 nan 0.000 0.481 72 H N -0.853 118.378 119.070 0.267 0.000 2.460 72 H HA -0.172 4.383 4.556 -0.001 0.000 0.297 72 H C 2.163 177.494 175.328 0.004 0.000 1.103 72 H CA 0.438 56.570 56.048 0.140 0.000 1.292 72 H CB -0.177 29.662 29.762 0.128 0.000 1.376 72 H HN 0.437 nan 8.280 nan 0.000 0.531 73 A N 1.317 124.197 122.820 0.100 0.000 1.843 73 A HA -0.090 4.229 4.320 -0.001 0.000 0.213 73 A C 2.060 179.546 177.584 -0.164 0.000 1.202 73 A CA 0.966 52.992 52.037 -0.019 0.000 0.607 73 A CB -0.073 18.920 19.000 -0.012 0.000 0.847 73 A HN 0.244 nan 8.150 nan 0.000 0.445 74 K N -1.492 118.733 120.400 -0.291 0.000 2.365 74 K HA 0.038 4.357 4.320 -0.001 0.000 0.199 74 K C -0.874 175.005 176.600 -1.202 0.000 1.045 74 K CA 0.591 56.441 56.287 -0.729 0.000 0.962 74 K CB -0.036 31.935 32.500 -0.882 0.000 0.759 74 K HN 0.497 nan 8.250 nan 0.000 0.469 75 F N -0.402 119.340 119.950 -0.347 0.000 2.872 75 F HA 0.269 4.795 4.527 -0.001 0.000 0.365 75 F C -2.302 173.356 175.800 -0.236 0.000 1.296 75 F CA -2.144 55.630 58.000 -0.377 0.000 1.199 75 F CB 1.584 40.148 39.000 -0.728 0.000 1.687 75 F HN -0.198 nan 8.300 nan 0.000 0.604 76 P HA -0.076 nan 4.420 nan 0.000 0.219 76 P C 0.840 178.130 177.300 -0.016 0.000 1.150 76 P CA 1.168 64.248 63.100 -0.033 0.000 0.814 76 P CB 0.287 31.953 31.700 -0.056 0.000 0.787 77 N N -0.486 118.214 118.700 0.001 0.000 2.362 77 N HA 0.062 4.801 4.740 -0.001 0.000 0.204 77 N C -0.468 175.067 175.510 0.042 0.000 1.166 77 N CA 0.422 53.479 53.050 0.012 0.000 0.831 77 N CB 0.397 38.890 38.487 0.011 0.000 1.008 77 N HN 0.060 nan 8.380 nan 0.000 0.472 78 V N 0.772 120.729 119.914 0.072 0.000 2.525 78 V HA 0.251 4.371 4.120 -0.001 0.000 0.299 78 V C -0.239 175.998 176.094 0.239 0.000 1.034 78 V CA -1.056 61.326 62.300 0.136 0.000 0.863 78 V CB 2.179 34.067 31.823 0.109 0.000 0.999 78 V HN 0.074 nan 8.190 nan 0.000 0.423 79 N N 3.547 122.350 118.700 0.171 0.000 2.438 79 N HA 0.469 5.209 4.740 -0.001 0.000 0.282 79 N C 0.867 176.474 175.510 0.161 0.000 1.037 79 N CA -0.589 52.545 53.050 0.141 0.000 0.942 79 N CB 2.326 40.833 38.487 0.033 0.000 1.136 79 N HN 0.595 nan 8.380 nan 0.000 0.481 80 I N 1.782 122.414 120.570 0.103 0.000 2.315 80 I HA -0.200 3.970 4.170 -0.001 0.000 0.248 80 I C 1.722 177.871 176.117 0.053 0.000 1.117 80 I CA 0.996 62.245 61.300 -0.085 0.000 1.404 80 I CB 0.062 37.818 38.000 -0.407 0.000 1.071 80 I HN 0.405 nan 8.210 nan 0.000 0.419 81 V N 0.211 120.170 119.914 0.076 0.000 3.383 81 V HA -0.164 3.955 4.120 -0.001 0.000 0.272 81 V C 0.584 176.771 176.094 0.155 0.000 1.181 81 V CA 1.320 63.712 62.300 0.153 0.000 1.171 81 V CB -0.872 31.025 31.823 0.123 0.000 0.800 81 V HN 0.397 nan 8.190 nan 0.000 0.515 82 D N -0.434 120.041 120.400 0.125 0.000 2.623 82 D HA 0.267 4.907 4.640 -0.001 0.000 0.252 82 D C 1.192 177.556 176.300 0.106 0.000 1.294 82 D CA -0.028 54.033 54.000 0.102 0.000 0.824 82 D CB 1.002 41.843 40.800 0.069 0.000 1.070 82 D HN 0.359 nan 8.370 nan 0.000 0.487 83 L N 0.470 121.781 121.223 0.147 0.000 2.592 83 L HA 0.074 4.413 4.340 -0.001 0.000 0.227 83 L C 0.760 177.638 176.870 0.013 0.000 1.127 83 L CA 0.373 55.292 54.840 0.131 0.000 0.884 83 L CB -0.146 42.066 42.059 0.254 0.000 1.065 83 L HN -0.179 nan 8.230 nan 0.000 0.457 84 T N 0.138 114.680 114.554 -0.020 0.000 2.946 84 T HA -0.130 4.220 4.350 -0.001 0.000 0.312 84 T C 0.930 175.568 174.700 -0.103 0.000 1.066 84 T CA 0.931 62.961 62.100 -0.118 0.000 1.138 84 T CB 0.526 69.361 68.868 -0.056 0.000 1.014 84 T HN 0.455 nan 8.240 nan 0.000 0.544 85 D N -0.106 120.171 120.400 -0.206 0.000 3.006 85 D HA -0.167 4.472 4.640 -0.001 0.000 0.208 85 D C -0.010 176.338 176.300 0.079 0.000 1.116 85 D CA 1.457 55.459 54.000 0.003 0.000 0.998 85 D CB -0.168 40.696 40.800 0.106 0.000 1.124 85 D HN 0.291 nan 8.370 nan 0.000 0.413 86 K N 0.063 120.431 120.400 -0.054 0.000 2.106 86 K HA 0.626 4.945 4.320 -0.001 0.000 0.246 86 K C -0.347 176.262 176.600 0.016 0.000 0.987 86 K CA -0.710 55.598 56.287 0.035 0.000 0.904 86 K CB 1.909 34.439 32.500 0.051 0.000 1.071 86 K HN 0.019 nan 8.250 nan 0.000 0.453 87 V N 2.816 122.791 119.914 0.102 0.000 2.630 87 V HA 0.603 4.722 4.120 -0.001 0.000 0.305 87 V C -0.427 175.748 176.094 0.136 0.000 1.046 87 V CA -0.760 61.614 62.300 0.124 0.000 0.934 87 V CB 1.121 33.036 31.823 0.154 0.000 1.003 87 V HN 0.692 nan 8.190 nan 0.000 0.451 88 I N 3.722 124.396 120.570 0.172 0.000 2.934 88 I HA 0.798 4.968 4.170 -0.001 0.000 0.306 88 I C -1.419 174.840 176.117 0.237 0.000 1.110 88 I CA -1.000 60.447 61.300 0.245 0.000 1.019 88 I CB 2.450 40.690 38.000 0.400 0.000 1.227 88 I HN 0.310 nan 8.210 nan 0.000 0.434 89 V N 4.907 124.981 119.914 0.267 0.000 2.409 89 V HA 0.408 4.527 4.120 -0.001 0.000 0.290 89 V C -0.030 176.268 176.094 0.340 0.000 1.017 89 V CA -0.321 62.130 62.300 0.252 0.000 0.841 89 V CB 1.383 33.326 31.823 0.199 0.000 1.003 89 V HN 0.515 nan 8.190 nan 0.000 0.426 90 I N 4.877 125.650 120.570 0.339 0.000 2.308 90 I HA 0.267 4.437 4.170 -0.001 0.000 0.293 90 I C 1.132 177.544 176.117 0.492 0.000 1.078 90 I CA -0.085 61.467 61.300 0.421 0.000 1.292 90 I CB 0.454 38.632 38.000 0.296 0.000 1.423 90 I HN 0.586 nan 8.210 nan 0.000 0.493 91 N N 4.451 123.414 118.700 0.439 0.000 2.251 91 N HA -0.054 4.685 4.740 -0.001 0.000 0.181 91 N C 0.416 176.128 175.510 0.337 0.000 1.019 91 N CA 0.885 54.151 53.050 0.361 0.000 0.862 91 N CB 0.148 38.793 38.487 0.263 0.000 0.992 91 N HN 0.593 nan 8.380 nan 0.000 0.429 92 N N 0.613 119.534 118.700 0.367 0.000 2.524 92 N HA 0.132 4.872 4.740 -0.001 0.000 0.261 92 N C -1.227 174.540 175.510 0.429 0.000 0.998 92 N CA -0.700 52.517 53.050 0.278 0.000 0.915 92 N CB 1.083 39.718 38.487 0.248 0.000 1.187 92 N HN 0.121 nan 8.380 nan 0.000 0.507 93 W N 1.827 123.293 121.300 0.277 0.000 3.062 93 W HA 0.678 5.337 4.660 -0.001 0.000 0.336 93 W C -1.334 175.283 176.519 0.164 0.000 1.224 93 W CA -1.051 56.393 57.345 0.166 0.000 1.159 93 W CB 0.579 30.084 29.460 0.075 0.000 1.454 93 W HN 0.379 nan 8.180 nan 0.000 0.569 94 S N 0.498 116.341 115.700 0.237 0.000 2.607 94 S HA 0.833 5.302 4.470 -0.001 0.000 0.273 94 S C -1.551 172.723 174.600 -0.543 0.000 1.148 94 S CA -1.005 57.036 58.200 -0.265 0.000 0.833 94 S CB 2.369 65.540 63.200 -0.049 0.000 1.130 94 S HN 0.525 nan 8.310 nan 0.000 0.470 95 L N 1.250 121.650 121.223 -1.370 0.000 2.365 95 L HA 0.741 5.080 4.340 -0.001 0.000 0.273 95 L C -0.568 175.950 176.870 -0.588 0.000 1.000 95 L CA -0.490 53.844 54.840 -0.842 0.000 0.819 95 L CB 1.941 43.554 42.059 -0.743 0.000 1.284 95 L HN 1.023 nan 8.230 nan 0.000 0.418 96 E N 2.601 122.538 120.200 -0.438 0.000 2.392 96 E HA 0.563 4.912 4.350 -0.001 0.000 0.279 96 E C -1.782 174.599 176.600 -0.366 0.000 0.964 96 E CA -1.018 55.193 56.400 -0.314 0.000 0.777 96 E CB 2.329 31.904 29.700 -0.208 0.000 1.249 96 E HN 0.151 nan 8.360 nan 0.000 0.449 97 L N 1.691 122.709 121.223 -0.342 0.000 2.334 97 L HA 0.515 4.855 4.340 -0.001 0.000 0.277 97 L C -0.276 176.484 176.870 -0.183 0.000 1.075 97 L CA -0.166 54.412 54.840 -0.437 0.000 0.804 97 L CB 0.900 42.461 42.059 -0.830 0.000 1.174 97 L HN 0.527 nan 8.230 nan 0.000 0.438 98 R N 3.108 123.499 120.500 -0.183 0.000 2.651 98 R HA 0.427 4.766 4.340 -0.001 0.000 0.278 98 R C -0.984 175.286 176.300 -0.051 0.000 1.010 98 R CA -0.868 55.182 56.100 -0.083 0.000 0.896 98 R CB 1.922 32.115 30.300 -0.177 0.000 1.211 98 R HN 0.548 nan 8.270 nan 0.000 0.456 99 R N 1.402 121.906 120.500 0.007 0.000 2.267 99 R HA 0.361 4.701 4.340 -0.001 0.000 0.319 99 R C 0.474 176.755 176.300 -0.031 0.000 1.067 99 R CA -0.412 55.688 56.100 -0.001 0.000 0.936 99 R CB 0.790 31.100 30.300 0.016 0.000 1.006 99 R HN 0.453 nan 8.270 nan 0.000 0.452 100 V N -0.604 119.288 119.914 -0.037 0.000 3.156 100 V HA 0.463 4.582 4.120 -0.001 0.000 0.311 100 V C -0.572 175.509 176.094 -0.022 0.000 1.208 100 V CA -1.279 60.996 62.300 -0.042 0.000 1.063 100 V CB 2.264 34.043 31.823 -0.074 0.000 1.098 100 V HN 0.588 nan 8.190 nan 0.000 0.452 101 N N 0.817 119.507 118.700 -0.016 0.000 2.645 101 N HA 0.294 5.033 4.740 -0.001 0.000 0.233 101 N C 0.869 176.379 175.510 0.000 0.000 1.058 101 N CA 0.375 53.424 53.050 -0.001 0.000 0.942 101 N CB 0.874 39.366 38.487 0.008 0.000 1.210 101 N HN 0.730 nan 8.380 nan 0.000 0.512 102 S N 1.853 117.553 115.700 -0.001 0.000 2.440 102 S HA -0.149 4.321 4.470 -0.001 0.000 0.238 102 S C 1.731 176.359 174.600 0.048 0.000 1.010 102 S CA 1.188 59.398 58.200 0.016 0.000 0.972 102 S CB -0.038 63.172 63.200 0.017 0.000 0.774 102 S HN 0.732 nan 8.310 nan 0.000 0.501 103 A N 0.877 123.721 122.820 0.040 0.000 2.121 103 A HA -0.053 4.266 4.320 -0.001 0.000 0.218 103 A C 1.871 179.493 177.584 0.063 0.000 1.154 103 A CA 0.997 53.065 52.037 0.052 0.000 0.679 103 A CB -0.127 18.896 19.000 0.039 0.000 0.795 103 A HN 0.584 nan 8.150 nan 0.000 0.458 104 E N -1.138 119.095 120.200 0.055 0.000 2.367 104 E HA 0.141 4.490 4.350 -0.001 0.000 0.204 104 E C -0.524 176.121 176.600 0.076 0.000 0.840 104 E CA 0.004 56.443 56.400 0.066 0.000 1.051 104 E CB 0.506 30.234 29.700 0.046 0.000 1.051 104 E HN 0.240 nan 8.360 nan 0.000 0.509 105 V N 4.145 124.075 119.914 0.025 0.000 2.339 105 V HA 0.018 4.138 4.120 -0.001 0.000 0.261 105 V C 0.516 176.577 176.094 -0.056 0.000 1.058 105 V CA -0.103 62.163 62.300 -0.057 0.000 0.897 105 V CB -0.302 31.458 31.823 -0.105 0.000 1.052 105 V HN 0.281 nan 8.190 nan 0.000 0.480 106 F N 2.668 122.606 119.950 -0.020 0.000 2.604 106 F HA 0.001 4.528 4.527 -0.001 0.000 0.298 106 F C 1.608 177.397 175.800 -0.019 0.000 1.131 106 F CA 0.678 58.677 58.000 -0.001 0.000 1.457 106 F CB -0.807 38.192 39.000 -0.002 0.000 1.095 106 F HN 0.450 nan 8.300 nan 0.000 0.574 107 T N -0.565 113.666 114.554 -0.537 0.000 3.256 107 T HA 0.545 4.894 4.350 -0.001 0.000 0.237 107 T C 0.005 174.209 174.700 -0.827 0.000 0.908 107 T CA 0.142 61.941 62.100 -0.501 0.000 0.966 107 T CB -1.019 67.533 68.868 -0.527 0.000 1.134 107 T HN 0.495 nan 8.240 nan 0.000 0.573 108 S N -0.078 115.251 115.700 -0.618 0.000 2.661 108 S HA 0.704 5.174 4.470 -0.001 0.000 0.268 108 S C -1.951 172.701 174.600 0.085 0.000 1.162 108 S CA -1.056 56.759 58.200 -0.642 0.000 0.817 108 S CB 1.652 64.660 63.200 -0.320 0.000 1.141 108 S HN 0.447 nan 8.310 nan 0.000 0.477 109 Y N 0.202 120.555 120.300 0.088 0.000 2.480 109 Y HA 0.567 5.116 4.550 -0.001 0.000 0.329 109 Y C -0.037 175.908 175.900 0.076 0.000 1.127 109 Y CA 0.286 58.470 58.100 0.139 0.000 1.037 109 Y CB 1.523 40.111 38.460 0.213 0.000 1.320 109 Y HN 2.133 nan 8.280 nan 0.000 0.446 110 A N 3.969 126.441 122.820 -0.581 0.000 2.745 110 A HA -0.293 4.026 4.320 -0.001 0.000 0.296 110 A C 0.528 178.053 177.584 -0.099 0.000 1.500 110 A CA 1.333 53.122 52.037 -0.413 0.000 0.766 110 A CB -2.396 16.323 19.000 -0.468 0.000 1.030 110 A HN 1.423 nan 8.150 nan 0.000 0.489 111 N N -2.712 115.956 118.700 -0.055 0.000 2.735 111 N HA -0.181 4.558 4.740 -0.001 0.000 0.248 111 N C -0.454 175.058 175.510 0.003 0.000 1.083 111 N CA 1.925 54.971 53.050 -0.006 0.000 0.703 111 N CB -1.363 37.140 38.487 0.026 0.000 1.005 111 N HN 0.957 nan 8.380 nan 0.000 0.550 112 L N -0.652 120.583 121.223 0.020 0.000 2.445 112 L HA 0.548 4.887 4.340 -0.001 0.000 0.262 112 L C -0.136 176.788 176.870 0.090 0.000 0.974 112 L CA -0.595 54.273 54.840 0.047 0.000 0.822 112 L CB 2.758 44.880 42.059 0.105 0.000 1.339 112 L HN 0.094 nan 8.230 nan 0.000 0.409 113 E N 1.845 122.051 120.200 0.010 0.000 2.308 113 E HA 0.702 5.051 4.350 -0.001 0.000 0.275 113 E C -1.628 174.921 176.600 -0.084 0.000 0.890 113 E CA -0.723 55.647 56.400 -0.049 0.000 0.754 113 E CB 2.361 31.922 29.700 -0.232 0.000 1.207 113 E HN 0.652 nan 8.360 nan 0.000 0.426 114 A N 4.849 127.732 122.820 0.106 0.000 2.253 114 A HA 0.514 4.833 4.320 -0.001 0.000 0.316 114 A C -0.425 176.990 177.584 -0.281 0.000 1.327 114 A CA -0.574 51.305 52.037 -0.263 0.000 0.917 114 A CB 0.452 19.246 19.000 -0.343 0.000 1.162 114 A HN 0.597 nan 8.150 nan 0.000 0.535 115 R N 1.353 121.621 120.500 -0.385 0.000 2.428 115 R HA 0.413 4.753 4.340 -0.001 0.000 0.294 115 R C -0.984 175.129 176.300 -0.311 0.000 1.000 115 R CA -0.827 55.080 56.100 -0.321 0.000 0.960 115 R CB 1.556 31.515 30.300 -0.569 0.000 1.076 115 R HN 0.584 nan 8.270 nan 0.000 0.475 116 L N 4.926 126.077 121.223 -0.119 0.000 2.270 116 L HA 0.294 4.634 4.340 -0.001 0.000 0.286 116 L C -0.760 176.021 176.870 -0.148 0.000 1.059 116 L CA -0.202 54.543 54.840 -0.158 0.000 0.839 116 L CB 0.595 42.561 42.059 -0.155 0.000 1.221 116 L HN 0.454 nan 8.230 nan 0.000 0.431 117 I N 6.596 127.056 120.570 -0.184 0.000 2.363 117 I HA 0.171 4.340 4.170 -0.001 0.000 0.292 117 I C 0.022 175.952 176.117 -0.312 0.000 1.075 117 I CA -0.220 60.928 61.300 -0.254 0.000 1.333 117 I CB 0.915 38.752 38.000 -0.272 0.000 1.415 117 I HN 0.228 nan 8.210 nan 0.000 0.502 118 V N 7.447 127.150 119.914 -0.351 0.000 2.407 118 V HA 0.233 4.352 4.120 -0.001 0.000 0.278 118 V C 1.055 177.066 176.094 -0.139 0.000 1.037 118 V CA -0.404 61.776 62.300 -0.199 0.000 0.900 118 V CB 1.166 32.798 31.823 -0.318 0.000 0.983 118 V HN 0.651 nan 8.190 nan 0.000 0.459 119 H N 1.819 121.042 119.070 0.255 0.000 2.545 119 H HA 0.268 4.824 4.556 -0.001 0.000 0.283 119 H C 0.744 176.263 175.328 0.319 0.000 0.997 119 H CA 0.625 56.818 56.048 0.241 0.000 1.269 119 H CB 1.250 31.114 29.762 0.170 0.000 1.451 119 H HN 0.575 nan 8.280 nan 0.000 0.508 120 S N 0.424 116.422 115.700 0.498 0.000 2.668 120 S HA 0.463 4.932 4.470 -0.001 0.000 0.277 120 S C -1.552 173.390 174.600 0.570 0.000 1.170 120 S CA -0.792 57.690 58.200 0.470 0.000 0.994 120 S CB 0.119 63.514 63.200 0.324 0.000 1.051 120 S HN 0.252 nan 8.310 nan 0.000 0.484 121 F N 2.887 123.020 119.950 0.305 0.000 2.557 121 F HA 0.649 5.176 4.527 -0.001 0.000 0.316 121 F C -0.790 175.184 175.800 0.290 0.000 1.141 121 F CA -0.968 57.204 58.000 0.287 0.000 0.922 121 F CB 1.284 40.452 39.000 0.280 0.000 1.194 121 F HN 0.461 nan 8.300 nan 0.000 0.443 122 K N 5.653 126.152 120.400 0.165 0.000 2.183 122 K HA 0.453 4.772 4.320 -0.001 0.000 0.274 122 K C -2.855 173.690 176.600 -0.092 0.000 1.009 122 K CA -2.020 54.219 56.287 -0.080 0.000 0.888 122 K CB 1.720 34.282 32.500 0.104 0.000 1.078 122 K HN 0.450 nan 8.250 nan 0.000 0.459 123 P HA 0.174 nan 4.420 nan 0.000 0.274 123 P C -1.296 175.944 177.300 -0.100 0.000 1.504 123 P CA -0.607 62.418 63.100 -0.124 0.000 1.011 123 P CB 0.249 31.882 31.700 -0.112 0.000 1.366 124 N N 3.469 122.179 118.700 0.018 0.000 3.027 124 N HA 0.082 4.822 4.740 -0.001 0.000 0.309 124 N C 0.286 175.825 175.510 0.049 0.000 1.222 124 N CA 0.126 53.202 53.050 0.044 0.000 1.187 124 N CB -0.752 37.777 38.487 0.070 0.000 1.458 124 N HN 0.396 nan 8.380 nan 0.000 0.535 125 L N 0.989 122.233 121.223 0.033 0.000 2.640 125 L HA -0.130 4.210 4.340 -0.001 0.000 0.280 125 L C 1.237 178.137 176.870 0.050 0.000 1.229 125 L CA 0.459 55.326 54.840 0.045 0.000 0.919 125 L CB 0.037 42.121 42.059 0.041 0.000 1.168 125 L HN 0.617 nan 8.230 nan 0.000 0.496 126 Q N 1.307 121.139 119.800 0.054 0.000 2.493 126 Q HA -0.207 4.132 4.340 -0.001 0.000 0.278 126 Q C -0.042 175.986 176.000 0.047 0.000 1.216 126 Q CA 0.794 56.626 55.803 0.049 0.000 0.875 126 Q CB -0.462 28.300 28.738 0.040 0.000 1.262 126 Q HN 0.752 nan 8.270 nan 0.000 0.468 127 E N 0.985 121.218 120.200 0.056 0.000 2.073 127 E HA 0.317 4.666 4.350 -0.001 0.000 0.269 127 E C -0.593 176.036 176.600 0.049 0.000 0.917 127 E CA -0.738 55.692 56.400 0.050 0.000 0.757 127 E CB 0.702 30.437 29.700 0.058 0.000 1.111 127 E HN 0.094 nan 8.360 nan 0.000 0.410 128 R N 3.360 123.877 120.500 0.028 0.000 2.401 128 R HA 0.184 4.524 4.340 -0.001 0.000 0.299 128 R C -0.750 175.544 176.300 -0.011 0.000 1.064 128 R CA -0.249 55.857 56.100 0.009 0.000 1.000 128 R CB 0.210 30.507 30.300 -0.004 0.000 0.973 128 R HN 0.470 nan 8.270 nan 0.000 0.438 129 L N 3.688 124.886 121.223 -0.041 0.000 2.360 129 L HA 0.411 4.750 4.340 -0.001 0.000 0.271 129 L C -0.515 176.277 176.870 -0.129 0.000 1.057 129 L CA -0.385 54.407 54.840 -0.079 0.000 0.803 129 L CB 1.218 43.218 42.059 -0.098 0.000 1.207 129 L HN 0.676 nan 8.230 nan 0.000 0.445 130 N N 2.972 121.602 118.700 -0.117 0.000 2.441 130 N HA 0.190 4.929 4.740 -0.001 0.000 0.251 130 N C -2.423 172.983 175.510 -0.174 0.000 1.242 130 N CA -0.528 52.449 53.050 -0.121 0.000 0.898 130 N CB -0.200 38.228 38.487 -0.099 0.000 1.100 130 N HN 0.442 nan 8.380 nan 0.000 0.443 131 P HA 0.088 nan 4.420 nan 0.000 0.267 131 P C -0.480 176.707 177.300 -0.189 0.000 1.209 131 P CA -0.043 62.955 63.100 -0.170 0.000 0.763 131 P CB 0.553 32.182 31.700 -0.118 0.000 0.816 132 T N 0.065 114.480 114.554 -0.233 0.000 2.858 132 T HA 0.623 4.972 4.350 -0.001 0.000 0.285 132 T C 0.153 174.722 174.700 -0.219 0.000 1.052 132 T CA -1.240 60.698 62.100 -0.271 0.000 1.009 132 T CB 1.182 69.828 68.868 -0.370 0.000 1.241 132 T HN 0.429 nan 8.240 nan 0.000 0.542 133 R N -0.585 119.770 120.500 -0.241 0.000 2.738 133 R HA 0.296 4.635 4.340 -0.001 0.000 0.275 133 R C -0.712 175.530 176.300 -0.096 0.000 1.121 133 R CA -0.813 55.208 56.100 -0.132 0.000 1.207 133 R CB -0.057 30.169 30.300 -0.123 0.000 1.141 133 R HN 0.683 nan 8.270 nan 0.000 0.571 134 Y N 2.523 122.761 120.300 -0.104 0.000 2.480 134 Y HA 0.178 4.728 4.550 -0.001 0.000 0.341 134 Y C -1.805 174.069 175.900 -0.043 0.000 1.031 134 Y CA -2.026 56.038 58.100 -0.061 0.000 1.295 134 Y CB 0.643 39.082 38.460 -0.036 0.000 1.162 134 Y HN 0.528 nan 8.280 nan 0.000 0.523 135 P HA 0.021 nan 4.420 nan 0.000 0.267 135 P C -0.989 176.447 177.300 0.228 0.000 1.205 135 P CA 0.265 63.339 63.100 -0.043 0.000 0.765 135 P CB 1.033 32.727 31.700 -0.010 0.000 0.828 136 V N 0.168 120.200 119.914 0.196 0.000 2.919 136 V HA 0.491 4.611 4.120 -0.001 0.000 0.316 136 V C 0.337 176.415 176.094 -0.027 0.000 1.077 136 V CA -1.360 61.096 62.300 0.261 0.000 0.977 136 V CB 1.584 33.507 31.823 0.166 0.000 1.039 136 V HN 0.426 nan 8.190 nan 0.000 0.441 137 N N 1.805 120.349 118.700 -0.261 0.000 2.423 137 N HA 0.003 4.742 4.740 -0.001 0.000 0.275 137 N C 0.698 176.065 175.510 -0.238 0.000 1.283 137 N CA -0.045 52.543 53.050 -0.769 0.000 0.932 137 N CB 0.679 39.058 38.487 -0.181 0.000 1.185 137 N HN 0.898 nan 8.380 nan 0.000 0.483 138 L N 4.930 125.957 121.223 -0.328 0.000 2.089 138 L HA -0.110 4.229 4.340 -0.001 0.000 0.213 138 L C 1.006 177.661 176.870 -0.358 0.000 1.079 138 L CA 1.782 56.298 54.840 -0.540 0.000 0.758 138 L CB -0.607 40.894 42.059 -0.931 0.000 0.891 138 L HN 0.529 nan 8.230 nan 0.000 0.433 139 F N -0.322 119.580 119.950 -0.079 0.000 2.695 139 F HA 0.136 4.662 4.527 -0.001 0.000 0.301 139 F C 1.586 177.353 175.800 -0.055 0.000 1.182 139 F CA 0.136 58.191 58.000 0.092 0.000 1.412 139 F CB -0.215 38.870 39.000 0.141 0.000 1.056 139 F HN 0.022 nan 8.300 nan 0.000 0.522 140 R N -0.787 119.734 120.500 0.035 0.000 2.541 140 R HA 0.098 4.438 4.340 -0.001 0.000 0.332 140 R C -0.387 175.900 176.300 -0.022 0.000 0.951 140 R CA -0.075 56.023 56.100 -0.005 0.000 1.136 140 R CB -0.112 30.231 30.300 0.072 0.000 1.449 140 R HN 0.258 nan 8.270 nan 0.000 0.531 141 D N 1.114 121.500 120.400 -0.023 0.000 2.350 141 D HA -0.029 4.610 4.640 -0.001 0.000 0.249 141 D C 1.072 177.344 176.300 -0.046 0.000 1.119 141 D CA -0.118 53.896 54.000 0.023 0.000 0.886 141 D CB 1.000 41.792 40.800 -0.014 0.000 1.195 141 D HN -0.118 nan 8.370 nan 0.000 0.437 142 D N 3.029 123.419 120.400 -0.016 0.000 2.182 142 D HA -0.251 4.388 4.640 -0.001 0.000 0.193 142 D C 1.244 177.509 176.300 -0.057 0.000 0.999 142 D CA 1.499 55.473 54.000 -0.043 0.000 0.850 142 D CB 0.119 40.913 40.800 -0.011 0.000 0.994 142 D HN 0.668 nan 8.370 nan 0.000 0.450 143 E N -0.788 119.398 120.200 -0.024 0.000 2.086 143 E HA -0.228 4.121 4.350 -0.001 0.000 0.205 143 E C 2.174 178.756 176.600 -0.029 0.000 1.027 143 E CA 1.216 57.603 56.400 -0.023 0.000 0.830 143 E CB -0.400 29.300 29.700 -0.001 0.000 0.751 143 E HN 0.304 nan 8.360 nan 0.000 0.456 144 F N 1.781 121.587 119.950 -0.239 0.000 2.095 144 F HA -0.200 4.327 4.527 -0.001 0.000 0.298 144 F C 2.079 177.684 175.800 -0.326 0.000 1.104 144 F CA 1.576 59.382 58.000 -0.323 0.000 1.232 144 F CB -0.134 38.574 39.000 -0.487 0.000 0.987 144 F HN -0.163 nan 8.300 nan 0.000 0.475 145 K N -0.711 119.469 120.400 -0.368 0.000 2.074 145 K HA -0.182 4.138 4.320 -0.001 0.000 0.209 145 K C 1.939 178.382 176.600 -0.261 0.000 1.048 145 K CA 2.094 58.069 56.287 -0.519 0.000 0.926 145 K CB -0.589 31.556 32.500 -0.593 0.000 0.713 145 K HN 0.277 nan 8.250 nan 0.000 0.444 146 T N 0.391 114.844 114.554 -0.168 0.000 2.788 146 T HA -0.117 4.232 4.350 -0.001 0.000 0.268 146 T C 1.896 176.545 174.700 -0.086 0.000 1.044 146 T CA 1.654 63.703 62.100 -0.085 0.000 1.139 146 T CB -0.302 68.526 68.868 -0.066 0.000 0.867 146 T HN 0.264 nan 8.240 nan 0.000 0.454 147 T N 2.014 116.475 114.554 -0.156 0.000 2.746 147 T HA 0.061 4.410 4.350 -0.001 0.000 0.267 147 T C 1.957 176.510 174.700 -0.244 0.000 1.039 147 T CA 0.817 62.842 62.100 -0.124 0.000 1.142 147 T CB -0.363 68.433 68.868 -0.121 0.000 0.866 147 T HN 0.338 nan 8.240 nan 0.000 0.444 148 I N 0.909 121.145 120.570 -0.558 0.000 2.315 148 I HA -0.186 3.983 4.170 -0.001 0.000 0.248 148 I C 2.751 178.809 176.117 -0.099 0.000 1.117 148 I CA 1.262 62.184 61.300 -0.630 0.000 1.404 148 I CB -0.396 37.173 38.000 -0.718 0.000 1.071 148 I HN 0.306 nan 8.210 nan 0.000 0.419 149 Q N -0.414 119.389 119.800 0.005 0.000 2.170 149 Q HA -0.260 4.080 4.340 -0.001 0.000 0.203 149 Q C 2.138 178.249 176.000 0.185 0.000 0.976 149 Q CA 1.422 57.294 55.803 0.114 0.000 0.858 149 Q CB -0.290 28.512 28.738 0.106 0.000 0.907 149 Q HN 0.649 nan 8.270 nan 0.000 0.433 150 H N -0.502 118.593 119.070 0.042 0.000 2.357 150 H HA -0.160 4.395 4.556 -0.001 0.000 0.301 150 H C 1.938 177.370 175.328 0.172 0.000 1.082 150 H CA 1.006 57.093 56.048 0.064 0.000 1.342 150 H CB 0.021 29.800 29.762 0.028 0.000 1.389 150 H HN 0.228 nan 8.280 nan 0.000 0.511 151 F N 1.977 121.921 119.950 -0.010 0.000 2.069 151 F HA -0.205 4.321 4.527 -0.001 0.000 0.298 151 F C 2.573 178.467 175.800 0.157 0.000 1.113 151 F CA 1.722 59.728 58.000 0.009 0.000 1.214 151 F CB -0.207 38.812 39.000 0.031 0.000 0.978 151 F HN 0.039 nan 8.300 nan 0.000 0.474 152 R N -1.087 119.588 120.500 0.292 0.000 2.092 152 R HA -0.187 4.152 4.340 -0.001 0.000 0.231 152 R C 2.438 178.764 176.300 0.045 0.000 1.119 152 R CA 1.318 57.568 56.100 0.250 0.000 0.970 152 R CB -1.119 29.364 30.300 0.304 0.000 0.864 152 R HN 0.456 nan 8.270 nan 0.000 0.440 153 H N 0.935 120.002 119.070 -0.005 0.000 2.353 153 H HA -0.074 4.482 4.556 -0.001 0.000 0.300 153 H C 1.380 176.656 175.328 -0.085 0.000 1.090 153 H CA 1.937 57.959 56.048 -0.043 0.000 1.327 153 H CB 0.178 29.969 29.762 0.048 0.000 1.383 153 H HN 0.051 nan 8.280 nan 0.000 0.508 154 T N 0.881 115.478 114.554 0.071 0.000 2.708 154 T HA -0.069 4.280 4.350 -0.001 0.000 0.266 154 T C 2.252 176.866 174.700 -0.143 0.000 1.037 154 T CA 1.445 63.525 62.100 -0.033 0.000 1.146 154 T CB -0.580 68.211 68.868 -0.128 0.000 0.865 154 T HN 0.514 nan 8.240 nan 0.000 0.435 155 A N 1.154 123.855 122.820 -0.198 0.000 1.902 155 A HA -0.018 4.301 4.320 -0.001 0.000 0.217 155 A C 2.245 179.732 177.584 -0.160 0.000 1.181 155 A CA 1.334 53.257 52.037 -0.190 0.000 0.623 155 A CB -0.819 18.012 19.000 -0.283 0.000 0.818 155 A HN 0.408 nan 8.150 nan 0.000 0.443 156 L N -0.422 120.579 121.223 -0.371 0.000 2.017 156 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 156 L C 2.518 179.128 176.870 -0.433 0.000 1.073 156 L CA 2.630 57.034 54.840 -0.726 0.000 0.745 156 L CB -0.751 40.813 42.059 -0.824 0.000 0.894 156 L HN 0.562 nan 8.230 nan 0.000 0.432 157 Q N -0.953 118.617 119.800 -0.383 0.000 2.050 157 Q HA -0.207 4.132 4.340 -0.001 0.000 0.202 157 Q C 2.186 178.088 176.000 -0.163 0.000 0.980 157 Q CA 1.973 57.601 55.803 -0.291 0.000 0.840 157 Q CB -0.266 28.289 28.738 -0.305 0.000 0.898 157 Q HN 0.673 nan 8.270 nan 0.000 0.424 158 A N 0.448 123.194 122.820 -0.124 0.000 1.902 158 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 158 A C 2.226 179.781 177.584 -0.050 0.000 1.181 158 A CA 1.720 53.716 52.037 -0.069 0.000 0.623 158 A CB -1.019 17.949 19.000 -0.054 0.000 0.818 158 A HN 0.534 nan 8.150 nan 0.000 0.443 159 A N 0.137 122.937 122.820 -0.033 0.000 1.858 159 A HA -0.102 4.217 4.320 -0.001 0.000 0.216 159 A C 2.117 179.696 177.584 -0.009 0.000 1.190 159 A CA 1.586 53.640 52.037 0.028 0.000 0.617 159 A CB -0.683 18.448 19.000 0.219 0.000 0.827 159 A HN 0.501 nan 8.150 nan 0.000 0.443 160 I N 0.107 120.637 120.570 -0.066 0.000 2.286 160 I HA -0.249 3.920 4.170 -0.001 0.000 0.248 160 I C 1.807 177.891 176.117 -0.055 0.000 1.115 160 I CA 1.140 62.397 61.300 -0.072 0.000 1.392 160 I CB -0.500 37.425 38.000 -0.125 0.000 1.065 160 I HN 0.310 nan 8.210 nan 0.000 0.418 161 N N 0.812 119.477 118.700 -0.058 0.000 2.512 161 N HA -0.149 4.590 4.740 -0.001 0.000 0.183 161 N C 1.707 177.199 175.510 -0.029 0.000 1.073 161 N CA 0.946 53.971 53.050 -0.042 0.000 0.911 161 N CB 0.005 38.467 38.487 -0.041 0.000 0.964 161 N HN 0.450 nan 8.380 nan 0.000 0.447 162 K N -0.190 120.194 120.400 -0.026 0.000 2.348 162 K HA 0.108 4.427 4.320 -0.001 0.000 0.194 162 K C 1.173 177.763 176.600 -0.016 0.000 1.052 162 K CA 0.559 56.834 56.287 -0.019 0.000 1.004 162 K CB 0.421 32.910 32.500 -0.018 0.000 0.873 162 K HN -0.078 nan 8.250 nan 0.000 0.523 163 T N 0.407 114.951 114.554 -0.015 0.000 2.983 163 T HA 0.083 4.432 4.350 -0.001 0.000 0.250 163 T C 0.330 175.021 174.700 -0.015 0.000 1.037 163 T CA 0.284 62.377 62.100 -0.011 0.000 1.142 163 T CB 0.392 69.258 68.868 -0.003 0.000 0.876 163 T HN -0.141 nan 8.240 nan 0.000 0.455 164 V N 4.437 124.339 119.914 -0.021 0.000 2.408 164 V HA 0.400 4.520 4.120 -0.001 0.000 0.267 164 V C 0.002 176.085 176.094 -0.019 0.000 1.047 164 V CA -0.422 61.865 62.300 -0.021 0.000 0.937 164 V CB 0.100 31.906 31.823 -0.028 0.000 0.999 164 V HN 0.450 nan 8.190 nan 0.000 0.472 165 K N 2.861 123.251 120.400 -0.016 0.000 2.522 165 K HA 0.791 5.111 4.320 -0.001 0.000 0.275 165 K C 0.478 177.071 176.600 -0.012 0.000 1.006 165 K CA -0.409 55.870 56.287 -0.014 0.000 0.890 165 K CB 1.970 34.463 32.500 -0.012 0.000 1.475 165 K HN 0.821 nan 8.250 nan 0.000 0.441 166 G N 0.502 109.296 108.800 -0.010 0.000 2.159 166 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.256 166 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.256 166 G C -0.285 174.610 174.900 -0.009 0.000 0.977 166 G CA 0.318 45.413 45.100 -0.009 0.000 0.652 166 G HN 0.843 nan 8.290 nan 0.000 0.531 167 D N -0.605 119.789 120.400 -0.010 0.000 2.692 167 D HA -0.200 4.440 4.640 -0.001 0.000 0.233 167 D C 0.542 176.836 176.300 -0.009 0.000 1.172 167 D CA 1.491 55.485 54.000 -0.010 0.000 0.636 167 D CB -1.134 39.661 40.800 -0.008 0.000 1.028 167 D HN 0.726 nan 8.370 nan 0.000 0.419 168 N N 0.785 119.479 118.700 -0.010 0.000 2.543 168 N HA 0.043 4.783 4.740 -0.001 0.000 0.289 168 N C -0.178 175.327 175.510 -0.009 0.000 1.223 168 N CA 0.159 53.204 53.050 -0.009 0.000 1.080 168 N CB -0.085 38.397 38.487 -0.009 0.000 1.450 168 N HN 0.323 nan 8.380 nan 0.000 0.501 169 L N 2.040 123.258 121.223 -0.008 0.000 2.326 169 L HA 0.293 4.632 4.340 -0.001 0.000 0.278 169 L C 0.386 177.252 176.870 -0.007 0.000 1.092 169 L CA -1.180 53.656 54.840 -0.008 0.000 0.810 169 L CB 1.116 43.171 42.059 -0.007 0.000 1.153 169 L HN 0.031 nan 8.230 nan 0.000 0.439 170 V N 2.329 122.239 119.914 -0.007 0.000 2.509 170 V HA -0.129 3.990 4.120 -0.001 0.000 0.297 170 V C 0.730 176.821 176.094 -0.005 0.000 1.014 170 V CA 0.146 62.443 62.300 -0.006 0.000 1.127 170 V CB 0.228 32.047 31.823 -0.006 0.000 0.925 170 V HN 0.735 nan 8.190 nan 0.000 0.480 171 D N 4.036 124.433 120.400 -0.005 0.000 2.472 171 D HA -0.054 4.585 4.640 -0.001 0.000 0.248 171 D C 1.229 177.527 176.300 -0.004 0.000 1.174 171 D CA 0.126 54.124 54.000 -0.004 0.000 0.883 171 D CB 0.750 41.548 40.800 -0.004 0.000 1.149 171 D HN 0.627 nan 8.370 nan 0.000 0.488 172 I N 3.522 124.090 120.570 -0.004 0.000 2.381 172 I HA -0.369 3.801 4.170 -0.001 0.000 0.255 172 I C 2.145 178.260 176.117 -0.003 0.000 1.140 172 I CA 1.590 62.888 61.300 -0.003 0.000 1.404 172 I CB 0.066 38.064 38.000 -0.003 0.000 1.075 172 I HN 0.423 nan 8.210 nan 0.000 0.433 173 S N 0.147 115.845 115.700 -0.003 0.000 2.423 173 S HA -0.195 4.275 4.470 -0.001 0.000 0.231 173 S C 1.918 176.516 174.600 -0.002 0.000 1.014 173 S CA 0.859 59.057 58.200 -0.002 0.000 0.965 173 S CB -0.404 62.794 63.200 -0.002 0.000 0.785 173 S HN 0.509 nan 8.310 nan 0.000 0.495 174 K N 0.953 121.351 120.400 -0.003 0.000 2.057 174 K HA -0.023 4.296 4.320 -0.001 0.000 0.206 174 K C 2.213 178.812 176.600 -0.003 0.000 1.050 174 K CA 1.646 57.932 56.287 -0.003 0.000 0.935 174 K CB -0.467 32.032 32.500 -0.003 0.000 0.715 174 K HN 0.548 nan 8.250 nan 0.000 0.439 175 V N -2.119 117.793 119.914 -0.003 0.000 3.235 175 V HA 0.240 4.359 4.120 -0.001 0.000 0.259 175 V C 0.698 176.791 176.094 -0.002 0.000 1.133 175 V CA 0.064 62.363 62.300 -0.003 0.000 1.128 175 V CB -0.214 31.607 31.823 -0.003 0.000 0.757 175 V HN 0.081 nan 8.190 nan 0.000 0.469 176 A N 0.805 123.624 122.820 -0.002 0.000 2.292 176 A HA 0.612 4.932 4.320 -0.001 0.000 0.319 176 A C 0.415 177.998 177.584 -0.002 0.000 1.206 176 A CA 0.376 52.412 52.037 -0.002 0.000 0.835 176 A CB 0.380 19.379 19.000 -0.002 0.000 1.164 176 A HN 0.570 nan 8.150 nan 0.000 0.505 177 D N 0.932 121.331 120.400 -0.002 0.000 2.739 177 D HA -0.168 4.472 4.640 -0.001 0.000 0.240 177 D C 0.486 176.785 176.300 -0.002 0.000 1.114 177 D CA 1.181 55.180 54.000 -0.002 0.000 0.695 177 D CB -1.153 39.646 40.800 -0.002 0.000 1.078 177 D HN 0.956 nan 8.370 nan 0.000 0.434 178 A N -0.303 122.516 122.820 -0.002 0.000 2.640 178 A HA 0.641 4.960 4.320 -0.001 0.000 0.282 178 A C 2.022 179.605 177.584 -0.001 0.000 1.357 178 A CA 0.887 52.923 52.037 -0.002 0.000 0.946 178 A CB -0.088 18.911 19.000 -0.002 0.000 1.065 178 A HN 0.533 nan 8.150 nan 0.000 0.541 179 A N 0.003 122.822 122.820 -0.001 0.000 1.858 179 A HA 0.155 4.474 4.320 -0.001 0.000 0.216 179 A C 1.871 179.454 177.584 -0.001 0.000 1.190 179 A CA 1.625 53.661 52.037 -0.001 0.000 0.617 179 A CB -0.710 18.289 19.000 -0.001 0.000 0.827 179 A HN 0.950 nan 8.150 nan 0.000 0.443 180 G N -0.240 108.560 108.800 -0.001 0.000 3.814 180 G HA2 0.442 4.402 3.960 -0.001 0.000 0.293 180 G HA3 0.442 4.402 3.960 -0.001 0.000 0.293 180 G C -0.082 174.817 174.900 -0.001 0.000 1.243 180 G CA -0.363 44.737 45.100 -0.001 0.000 1.053 180 G HN 0.404 nan 8.290 nan 0.000 0.562 181 K N 0.591 120.990 120.400 -0.001 0.000 2.463 181 K HA 0.484 4.803 4.320 -0.001 0.000 0.255 181 K C -0.871 175.728 176.600 -0.001 0.000 0.942 181 K CA -0.866 55.420 56.287 -0.001 0.000 0.814 181 K CB 2.330 34.829 32.500 -0.001 0.000 1.122 181 K HN 0.024 nan 8.250 nan 0.000 0.425 182 K N 1.052 121.452 120.400 -0.001 0.000 2.316 182 K HA 0.685 5.004 4.320 -0.001 0.000 0.251 182 K C -0.853 175.746 176.600 -0.001 0.000 0.934 182 K CA -0.545 55.741 56.287 -0.001 0.000 0.802 182 K CB 1.981 34.481 32.500 -0.001 0.000 1.171 182 K HN 0.714 nan 8.250 nan 0.000 0.426 183 G N 1.989 110.788 108.800 -0.001 0.000 2.708 183 G HA2 0.467 4.426 3.960 -0.001 0.000 0.289 183 G HA3 0.467 4.426 3.960 -0.001 0.000 0.289 183 G C -1.496 173.404 174.900 -0.001 0.000 1.416 183 G CA -0.924 44.175 45.100 -0.001 0.000 0.829 183 G HN 0.445 nan 8.290 nan 0.000 0.480 184 K N 0.806 121.205 120.400 -0.001 0.000 2.213 184 K HA 0.352 4.671 4.320 -0.001 0.000 0.270 184 K C 1.515 178.114 176.600 -0.002 0.000 1.002 184 K CA -0.699 55.587 56.287 -0.001 0.000 0.868 184 K CB 2.478 34.978 32.500 -0.001 0.000 1.093 184 K HN 0.376 nan 8.250 nan 0.000 0.454 185 V N -0.425 119.488 119.914 -0.002 0.000 2.453 185 V HA -0.297 3.823 4.120 -0.001 0.000 0.252 185 V C 1.708 177.800 176.094 -0.003 0.000 1.068 185 V CA 2.099 64.397 62.300 -0.002 0.000 1.070 185 V CB -0.638 31.184 31.823 -0.002 0.000 0.664 185 V HN 0.931 nan 8.190 nan 0.000 0.461 186 D N 1.936 122.335 120.400 -0.002 0.000 2.411 186 D HA -0.094 4.545 4.640 -0.001 0.000 0.226 186 D C 1.626 177.924 176.300 -0.003 0.000 0.988 186 D CA 1.308 55.307 54.000 -0.002 0.000 0.938 186 D CB -0.025 40.774 40.800 -0.001 0.000 0.883 186 D HN 0.651 nan 8.370 nan 0.000 0.525 187 A N 0.059 122.877 122.820 -0.003 0.000 2.238 187 A HA 0.365 4.684 4.320 -0.001 0.000 0.208 187 A C 2.014 179.595 177.584 -0.005 0.000 1.177 187 A CA 0.570 52.605 52.037 -0.004 0.000 0.804 187 A CB -0.369 18.629 19.000 -0.004 0.000 0.823 187 A HN 0.359 nan 8.150 nan 0.000 0.482 188 G N -0.652 108.145 108.800 -0.006 0.000 3.192 188 G HA2 0.397 4.357 3.960 -0.001 0.000 0.239 188 G HA3 0.397 4.357 3.960 -0.001 0.000 0.239 188 G C 0.299 175.193 174.900 -0.010 0.000 1.084 188 G CA -0.210 44.885 45.100 -0.008 0.000 0.784 188 G HN 0.385 nan 8.290 nan 0.000 0.540 189 I N 1.229 121.794 120.570 -0.008 0.000 2.472 189 I HA 0.406 4.576 4.170 -0.001 0.000 0.290 189 I C -0.414 175.697 176.117 -0.010 0.000 1.016 189 I CA -0.664 60.631 61.300 -0.009 0.000 1.348 189 I CB 1.896 39.893 38.000 -0.005 0.000 1.417 189 I HN -0.277 nan 8.210 nan 0.000 0.521 190 V N 5.333 125.239 119.914 -0.014 0.000 2.841 190 V HA 0.315 4.434 4.120 -0.001 0.000 0.310 190 V C -0.229 175.858 176.094 -0.012 0.000 1.090 190 V CA -1.133 61.159 62.300 -0.014 0.000 0.930 190 V CB 2.160 33.971 31.823 -0.020 0.000 1.014 190 V HN 0.541 nan 8.190 nan 0.000 0.425 191 K N 2.446 122.844 120.400 -0.004 0.000 2.383 191 K HA 0.363 4.682 4.320 -0.001 0.000 0.286 191 K C 1.048 177.652 176.600 0.008 0.000 1.051 191 K CA 0.255 56.547 56.287 0.008 0.000 0.974 191 K CB 1.394 33.901 32.500 0.010 0.000 0.968 191 K HN 0.847 nan 8.250 nan 0.000 0.475 192 A N 2.333 125.165 122.820 0.019 0.000 2.066 192 A HA -0.071 4.248 4.320 -0.001 0.000 0.218 192 A C 0.853 178.485 177.584 0.079 0.000 1.157 192 A CA 1.486 53.526 52.037 0.006 0.000 0.670 192 A CB -0.057 18.905 19.000 -0.063 0.000 0.804 192 A HN 0.795 nan 8.150 nan 0.000 0.453 193 S N -4.200 111.563 115.700 0.105 0.000 2.724 193 S HA 0.575 5.045 4.470 -0.001 0.000 0.278 193 S C 0.249 174.864 174.600 0.025 0.000 1.190 193 S CA 0.044 58.292 58.200 0.080 0.000 0.860 193 S CB 0.745 64.021 63.200 0.126 0.000 1.206 193 S HN 1.070 nan 8.310 nan 0.000 0.507 194 A N 0.789 123.602 122.820 -0.011 0.000 2.337 194 A HA 0.588 4.907 4.320 -0.001 0.000 0.227 194 A C 0.718 178.278 177.584 -0.041 0.000 1.259 194 A CA -0.214 51.809 52.037 -0.024 0.000 0.870 194 A CB -1.047 17.934 19.000 -0.030 0.000 0.927 194 A HN 0.768 nan 8.150 nan 0.000 0.497 195 S N 0.639 116.305 115.700 -0.055 0.000 2.561 195 S HA -0.018 4.451 4.470 -0.001 0.000 0.294 195 S C 1.229 175.804 174.600 -0.041 0.000 1.294 195 S CA 0.298 58.452 58.200 -0.078 0.000 1.055 195 S CB 0.678 63.821 63.200 -0.095 0.000 0.819 195 S HN 0.601 nan 8.310 nan 0.000 0.503 196 K N 1.901 122.275 120.400 -0.044 0.000 2.001 196 K HA -0.023 4.296 4.320 -0.001 0.000 0.208 196 K C 1.579 178.170 176.600 -0.015 0.000 1.048 196 K CA 1.084 57.355 56.287 -0.027 0.000 0.932 196 K CB -0.337 32.146 32.500 -0.029 0.000 0.715 196 K HN 0.686 nan 8.250 nan 0.000 0.437 197 G N 0.460 109.253 108.800 -0.012 0.000 2.666 197 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.207 197 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.207 197 G C -0.183 174.725 174.900 0.012 0.000 1.481 197 G CA 0.022 45.123 45.100 0.001 0.000 1.071 197 G HN 0.203 nan 8.290 nan 0.000 0.572 198 D N -1.747 118.666 120.400 0.022 0.000 2.379 198 D HA 0.069 4.709 4.640 -0.001 0.000 0.208 198 D C 0.527 176.859 176.300 0.053 0.000 1.065 198 D CA -0.079 53.940 54.000 0.032 0.000 0.848 198 D CB 0.290 41.105 40.800 0.026 0.000 0.949 198 D HN 0.305 nan 8.370 nan 0.000 0.509 199 E N 0.278 120.512 120.200 0.058 0.000 2.175 199 E HA 0.130 4.479 4.350 -0.001 0.000 0.278 199 E C -0.829 175.842 176.600 0.118 0.000 0.969 199 E CA -0.825 55.631 56.400 0.094 0.000 0.796 199 E CB 0.649 30.398 29.700 0.081 0.000 1.104 199 E HN 0.002 nan 8.360 nan 0.000 0.395 200 F N 3.848 123.814 119.950 0.027 0.000 2.607 200 F HA -0.020 4.506 4.527 -0.001 0.000 0.374 200 F C 0.638 176.486 175.800 0.081 0.000 1.104 200 F CA 1.074 59.074 58.000 -0.001 0.000 1.296 200 F CB 0.705 39.675 39.000 -0.049 0.000 1.085 200 F HN 0.453 nan 8.300 nan 0.000 0.584 201 S N 1.582 116.800 115.700 -0.804 0.000 2.874 201 S HA 0.051 4.520 4.470 -0.001 0.000 0.257 201 S C -0.156 174.107 174.600 -0.561 0.000 0.975 201 S CA -0.454 57.535 58.200 -0.351 0.000 1.326 201 S CB -0.457 62.687 63.200 -0.093 0.000 1.215 201 S HN 0.654 nan 8.310 nan 0.000 0.679 202 D N 1.989 121.614 120.400 -1.291 0.000 2.597 202 D HA 0.286 4.925 4.640 -0.001 0.000 0.228 202 D C -1.015 174.905 176.300 -0.633 0.000 1.120 202 D CA 0.131 53.674 54.000 -0.762 0.000 1.083 202 D CB -0.639 39.816 40.800 -0.576 0.000 1.116 202 D HN 0.262 nan 8.370 nan 0.000 0.487 203 F N -0.229 119.572 119.950 -0.248 0.000 2.440 203 F HA 0.155 4.682 4.527 -0.001 0.000 0.328 203 F C 1.989 177.711 175.800 -0.131 0.000 1.070 203 F CA -0.750 57.201 58.000 -0.083 0.000 1.011 203 F CB 1.693 40.743 39.000 0.083 0.000 1.226 203 F HN 0.031 nan 8.300 nan 0.000 0.491 204 S N 1.604 117.411 115.700 0.177 0.000 2.475 204 S HA 0.053 4.522 4.470 -0.001 0.000 0.224 204 S C 0.526 175.177 174.600 0.084 0.000 1.042 204 S CA -0.287 57.961 58.200 0.080 0.000 0.935 204 S CB -0.760 62.495 63.200 0.091 0.000 0.801 204 S HN 0.417 nan 8.310 nan 0.000 0.509 205 F N 3.939 123.996 119.950 0.179 0.000 2.602 205 F HA 0.376 4.902 4.527 -0.001 0.000 0.367 205 F C 0.127 175.979 175.800 0.087 0.000 1.126 205 F CA -1.114 56.977 58.000 0.151 0.000 1.321 205 F CB 0.229 39.366 39.000 0.229 0.000 1.094 205 F HN 0.159 nan 8.300 nan 0.000 0.594 206 K N 3.487 123.916 120.400 0.048 0.000 2.267 206 K HA 0.190 4.510 4.320 -0.001 0.000 0.282 206 K C -0.379 176.228 176.600 0.012 0.000 1.078 206 K CA -0.476 55.757 56.287 -0.090 0.000 0.903 206 K CB 1.019 33.511 32.500 -0.014 0.000 1.111 206 K HN 0.858 nan 8.250 nan 0.000 0.475 207 E N 3.394 123.489 120.200 -0.175 0.000 2.752 207 E HA -0.061 4.289 4.350 -0.001 0.000 0.241 207 E C 0.048 176.682 176.600 0.056 0.000 1.016 207 E CA -0.100 56.344 56.400 0.074 0.000 0.952 207 E CB 0.171 29.841 29.700 -0.049 0.000 0.921 207 E HN 0.782 nan 8.360 nan 0.000 0.515 208 G N 4.559 113.405 108.800 0.077 0.000 2.484 208 G HA2 -0.014 3.946 3.960 -0.001 0.000 0.235 208 G HA3 -0.014 3.946 3.960 -0.001 0.000 0.235 208 G C -0.348 174.531 174.900 -0.035 0.000 1.282 208 G CA -0.382 44.718 45.100 -0.001 0.000 0.857 208 G HN 0.761 nan 8.290 nan 0.000 0.571 209 N N -0.462 118.219 118.700 -0.033 0.000 2.352 209 N HA 0.574 5.314 4.740 -0.001 0.000 0.291 209 N C -1.324 174.168 175.510 -0.031 0.000 1.040 209 N CA -0.737 52.290 53.050 -0.038 0.000 0.864 209 N CB 2.386 40.858 38.487 -0.025 0.000 1.440 209 N HN 0.467 nan 8.380 nan 0.000 0.483 210 T N 0.053 114.582 114.554 -0.043 0.000 3.767 210 T HA 0.546 4.896 4.350 -0.001 0.000 0.360 210 T C -1.219 173.468 174.700 -0.021 0.000 1.181 210 T CA -0.539 61.549 62.100 -0.020 0.000 1.110 210 T CB 0.501 69.358 68.868 -0.018 0.000 1.201 210 T HN 0.778 nan 8.240 nan 0.000 0.474 211 A N 3.806 126.631 122.820 0.007 0.000 2.524 211 A HA 0.563 4.882 4.320 -0.001 0.000 0.250 211 A C 0.715 178.316 177.584 0.027 0.000 1.078 211 A CA 0.371 52.418 52.037 0.016 0.000 0.761 211 A CB 0.051 19.069 19.000 0.029 0.000 1.012 211 A HN 0.878 nan 8.150 nan 0.000 0.500 212 T N 2.245 116.817 114.554 0.030 0.000 2.916 212 T HA 0.625 4.975 4.350 -0.001 0.000 0.292 212 T C -0.547 174.201 174.700 0.081 0.000 1.064 212 T CA -0.558 61.580 62.100 0.063 0.000 1.011 212 T CB 0.500 69.417 68.868 0.083 0.000 1.152 212 T HN 0.492 nan 8.240 nan 0.000 0.510 213 L N 2.970 124.253 121.223 0.099 0.000 2.322 213 L HA 0.542 4.881 4.340 -0.001 0.000 0.279 213 L C 0.405 177.330 176.870 0.092 0.000 1.036 213 L CA -0.959 53.934 54.840 0.088 0.000 0.807 213 L CB 1.348 43.456 42.059 0.082 0.000 1.226 213 L HN 0.529 nan 8.230 nan 0.000 0.433 214 K N 2.047 122.495 120.400 0.080 0.000 2.270 214 K HA 0.144 4.463 4.320 -0.001 0.000 0.276 214 K C 0.942 177.590 176.600 0.081 0.000 1.023 214 K CA -0.525 55.806 56.287 0.074 0.000 0.955 214 K CB 1.363 33.902 32.500 0.066 0.000 0.975 214 K HN 0.503 nan 8.250 nan 0.000 0.471 215 I N 2.807 123.420 120.570 0.072 0.000 2.700 215 I HA -0.212 3.958 4.170 -0.001 0.000 0.261 215 I C 1.755 177.990 176.117 0.198 0.000 1.219 215 I CA 1.313 62.683 61.300 0.117 0.000 1.463 215 I CB -0.914 37.146 38.000 0.100 0.000 1.092 215 I HN 0.745 nan 8.210 nan 0.000 0.452 216 A N -0.004 122.911 122.820 0.160 0.000 1.930 216 A HA -0.132 4.187 4.320 -0.001 0.000 0.215 216 A C 1.885 179.596 177.584 0.212 0.000 1.176 216 A CA 1.173 53.335 52.037 0.208 0.000 0.632 216 A CB -0.330 18.744 19.000 0.123 0.000 0.819 216 A HN 0.358 nan 8.150 nan 0.000 0.445 217 D N -0.042 120.444 120.400 0.144 0.000 2.144 217 D HA -0.126 4.513 4.640 -0.001 0.000 0.199 217 D C 1.724 178.096 176.300 0.119 0.000 0.984 217 D CA 1.123 55.194 54.000 0.118 0.000 0.834 217 D CB -0.286 40.566 40.800 0.087 0.000 0.955 217 D HN 0.515 nan 8.370 nan 0.000 0.465 218 I N -0.096 120.547 120.570 0.123 0.000 2.830 218 I HA -0.195 3.975 4.170 -0.001 0.000 0.263 218 I C 1.852 178.036 176.117 0.112 0.000 1.230 218 I CA 0.436 61.797 61.300 0.102 0.000 1.480 218 I CB 0.059 38.085 38.000 0.044 0.000 1.095 218 I HN -0.183 nan 8.210 nan 0.000 0.455 219 F N 0.284 120.218 119.950 -0.027 0.000 2.187 219 F HA -0.095 4.431 4.527 -0.001 0.000 0.295 219 F C 2.073 177.824 175.800 -0.083 0.000 1.091 219 F CA 1.564 59.489 58.000 -0.124 0.000 1.308 219 F CB -0.274 38.601 39.000 -0.209 0.000 1.030 219 F HN -0.162 nan 8.300 nan 0.000 0.487 220 V N 0.322 120.271 119.914 0.059 0.000 2.453 220 V HA -0.274 3.846 4.120 -0.001 0.000 0.247 220 V C 2.307 178.357 176.094 -0.073 0.000 1.048 220 V CA 1.992 64.277 62.300 -0.024 0.000 1.049 220 V CB -0.895 30.969 31.823 0.068 0.000 0.672 220 V HN 0.405 nan 8.190 nan 0.000 0.457 221 Q N -0.069 119.719 119.800 -0.020 0.000 2.364 221 Q HA -0.199 4.140 4.340 -0.001 0.000 0.209 221 Q C 1.676 177.626 176.000 -0.083 0.000 0.977 221 Q CA 1.444 57.240 55.803 -0.012 0.000 0.885 221 Q CB 0.129 28.910 28.738 0.072 0.000 0.941 221 Q HN 0.751 nan 8.270 nan 0.000 0.464 222 E N -0.327 119.780 120.200 -0.156 0.000 2.562 222 E HA 0.063 4.412 4.350 -0.001 0.000 0.214 222 E C -0.601 175.827 176.600 -0.286 0.000 0.979 222 E CA 0.110 56.380 56.400 -0.217 0.000 1.002 222 E CB 0.761 30.342 29.700 -0.199 0.000 1.048 222 E HN 0.164 nan 8.360 nan 0.000 0.488 223 K N -0.038 120.152 120.400 -0.350 0.000 2.788 223 K HA 0.199 4.519 4.320 -0.001 0.000 0.247 223 K C 0.187 176.595 176.600 -0.320 0.000 1.442 223 K CA -0.427 55.637 56.287 -0.372 0.000 0.859 223 K CB -0.145 32.035 32.500 -0.534 0.000 1.359 223 K HN 0.057 nan 8.250 nan 0.000 0.502 224 G N 0.000 108.698 108.800 -0.170 0.000 5.446 224 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 224 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 224 G CA 0.000 45.050 45.100 -0.084 0.000 0.502 224 G HN 0.000 nan 8.290 nan 0.000 0.925