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 3jzj_1_A DATA FIRST_RESID 17 DATA SEQUENCE ELSGTVTFWD TSNEAEKATY QALAEGFEKE HPKVDVKYVN VPFGEANAKF DATA SEQUENCE KNAAGGNSGA PDVMRTEVAW VADFASIGYL APLDGTPALD DGSDHLPQAA DATA SEQUENCE ASTRYEGKTY AVPQVIDTLA LFYNKELLTK AGVEVPGSVA ELKTAAAEIT DATA SEQUENCE EKTGATGLYL RGDDPYWFLP YLYGEGGDLV DEKNKTVTVD DEAGVRAYRV DATA SEQUENCE IKDLVDSKAA ITDASDGWNN MQNAFKSGKV AMMVNGPWAI EDVKAGARFK DATA SEQUENCE DAGNLGVAPV PAGSAGQGSP QGGWNLSVYA GSKNLDASYA FVKYMSSAKV DATA SEQUENCE QQQTTEKLSL LPTRTSVYEV PSVADNEMVK FFKPAVDKAV ERPWIAEGNA DATA SEQUENCE LFEPIRLQMA NVLSGETSPD EAAANTGDAY RKLLKDYK 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 17 E HA 0.000 nan 4.350 nan 0.000 0.291 17 E C 0.000 176.623 176.600 0.038 0.000 1.382 17 E CA 0.000 56.426 56.400 0.044 0.000 0.976 17 E CB 0.000 29.718 29.700 0.029 0.000 0.812 18 L N 2.120 123.366 121.223 0.037 0.000 2.329 18 L HA 0.672 4.985 4.340 -0.044 0.000 0.279 18 L C 0.175 177.057 176.870 0.020 0.000 1.014 18 L CA -0.608 54.234 54.840 0.004 0.000 0.814 18 L CB 1.815 43.810 42.059 -0.105 0.000 1.257 18 L HN 0.605 nan 8.230 nan 0.000 0.424 19 S N 0.911 116.623 115.700 0.021 0.000 2.625 19 S HA 0.969 5.412 4.470 -0.044 0.000 0.271 19 S C -0.374 174.240 174.600 0.024 0.000 1.161 19 S CA -0.137 58.079 58.200 0.026 0.000 0.820 19 S CB 2.086 65.297 63.200 0.018 0.000 1.137 19 S HN 1.302 nan 8.310 nan 0.000 0.470 20 G N 0.293 109.108 108.800 0.025 0.000 2.549 20 G HA2 0.142 4.076 3.960 -0.044 0.000 0.404 20 G HA3 0.142 4.076 3.960 -0.044 0.000 0.404 20 G C -0.529 174.382 174.900 0.017 0.000 1.292 20 G CA -0.398 44.711 45.100 0.014 0.000 0.935 20 G HN 1.302 nan 8.290 nan 0.000 0.512 21 T N 0.057 114.611 114.554 -0.001 0.000 2.856 21 T HA 0.542 4.866 4.350 -0.044 0.000 0.292 21 T C 0.084 174.756 174.700 -0.046 0.000 0.980 21 T CA -0.047 62.047 62.100 -0.010 0.000 1.091 21 T CB 1.561 70.422 68.868 -0.012 0.000 0.936 21 T HN 1.117 nan 8.240 nan 0.000 0.503 22 V N 4.005 123.872 119.914 -0.078 0.000 2.380 22 V HA 0.293 4.386 4.120 -0.044 0.000 0.286 22 V C 0.226 176.201 176.094 -0.200 0.000 1.015 22 V CA -0.811 61.373 62.300 -0.194 0.000 0.834 22 V CB 1.644 33.264 31.823 -0.339 0.000 1.009 22 V HN 0.961 nan 8.190 nan 0.000 0.428 23 T N 6.135 120.604 114.554 -0.142 0.000 2.780 23 T HA 0.478 4.801 4.350 -0.044 0.000 0.294 23 T C -0.693 173.968 174.700 -0.065 0.000 0.949 23 T CA 0.064 62.121 62.100 -0.071 0.000 1.074 23 T CB 0.468 69.296 68.868 -0.066 0.000 0.910 23 T HN 0.408 nan 8.240 nan 0.000 0.501 24 F N 3.997 123.851 119.950 -0.159 0.000 2.449 24 F HA 0.562 5.055 4.527 -0.056 0.000 0.342 24 F C -1.876 173.965 175.800 0.068 0.000 1.127 24 F CA -2.239 55.692 58.000 -0.115 0.000 0.975 24 F CB 0.807 39.728 39.000 -0.130 0.000 1.146 24 F HN 0.488 nan 8.300 nan 0.000 0.444 25 W N 5.855 126.889 121.300 -0.443 0.000 2.316 25 W HA 0.308 4.939 4.660 -0.049 0.000 0.308 25 W C -0.418 175.538 176.519 -0.938 0.000 1.106 25 W CA -1.010 55.971 57.345 -0.606 0.000 1.262 25 W CB 0.946 30.250 29.460 -0.260 0.000 1.233 25 W HN 0.439 nan 8.180 nan 0.000 0.447 26 D N 1.183 121.042 120.400 -0.902 0.000 2.256 26 D HA 0.278 4.892 4.640 -0.044 0.000 0.246 26 D C 0.925 176.958 176.300 -0.445 0.000 1.042 26 D CA -0.321 53.199 54.000 -0.801 0.000 0.841 26 D CB 1.546 41.899 40.800 -0.746 0.000 1.223 26 D HN 0.276 nan 8.370 nan 0.000 0.470 27 T N -0.451 113.847 114.554 -0.426 0.000 3.069 27 T HA 0.152 4.475 4.350 -0.044 0.000 0.252 27 T C 0.836 175.266 174.700 -0.449 0.000 1.053 27 T CA -0.104 61.781 62.100 -0.358 0.000 0.964 27 T CB -0.447 68.205 68.868 -0.359 0.000 1.005 27 T HN 0.323 nan 8.240 nan 0.000 0.532 28 S N 2.915 118.350 115.700 -0.442 0.000 2.569 28 S HA 0.191 4.635 4.470 -0.044 0.000 0.274 28 S C 0.435 174.929 174.600 -0.176 0.000 1.353 28 S CA -0.663 57.348 58.200 -0.315 0.000 1.023 28 S CB 0.127 63.290 63.200 -0.062 0.000 0.876 28 S HN 0.701 nan 8.310 nan 0.000 0.540 29 N N 0.622 119.228 118.700 -0.156 0.000 2.366 29 N HA 0.138 4.852 4.740 -0.044 0.000 0.277 29 N C 0.860 176.365 175.510 -0.007 0.000 1.275 29 N CA -0.523 52.452 53.050 -0.125 0.000 0.964 29 N CB -0.085 38.273 38.487 -0.214 0.000 1.167 29 N HN 0.748 nan 8.380 nan 0.000 0.568 30 E N -0.780 119.436 120.200 0.028 0.000 2.153 30 E HA -0.153 4.171 4.350 -0.044 0.000 0.194 30 E C 1.347 177.991 176.600 0.073 0.000 0.988 30 E CA 1.316 57.754 56.400 0.063 0.000 0.811 30 E CB -0.371 29.385 29.700 0.093 0.000 0.746 30 E HN 0.692 nan 8.360 nan 0.000 0.466 31 A N 0.385 123.261 122.820 0.093 0.000 2.072 31 A HA -0.039 4.255 4.320 -0.044 0.000 0.216 31 A C 1.804 179.421 177.584 0.055 0.000 1.156 31 A CA 0.753 52.839 52.037 0.081 0.000 0.701 31 A CB -0.046 19.020 19.000 0.109 0.000 0.816 31 A HN 0.212 nan 8.150 nan 0.000 0.458 32 E N 0.096 120.334 120.200 0.064 0.000 2.276 32 E HA -0.079 4.245 4.350 -0.044 0.000 0.193 32 E C 1.843 178.502 176.600 0.098 0.000 0.983 32 E CA 0.792 57.231 56.400 0.066 0.000 0.861 32 E CB -0.015 29.760 29.700 0.126 0.000 0.817 32 E HN 0.782 nan 8.360 nan 0.000 0.485 33 K N 1.017 121.480 120.400 0.105 0.000 2.211 33 K HA 0.052 4.345 4.320 -0.044 0.000 0.203 33 K C 2.096 178.715 176.600 0.033 0.000 1.050 33 K CA 1.172 57.542 56.287 0.139 0.000 0.945 33 K CB -0.060 32.523 32.500 0.140 0.000 0.732 33 K HN 0.007 nan 8.250 nan 0.000 0.451 34 A N 1.585 124.403 122.820 -0.002 0.000 1.930 34 A HA -0.075 4.218 4.320 -0.044 0.000 0.217 34 A C 2.195 179.743 177.584 -0.060 0.000 1.175 34 A CA 1.812 53.819 52.037 -0.050 0.000 0.627 34 A CB -0.943 18.041 19.000 -0.026 0.000 0.815 34 A HN 0.402 nan 8.150 nan 0.000 0.443 35 T N -1.380 113.141 114.554 -0.054 0.000 2.737 35 T HA -0.119 4.204 4.350 -0.044 0.000 0.265 35 T C 1.754 176.409 174.700 -0.075 0.000 1.038 35 T CA 1.677 63.716 62.100 -0.102 0.000 1.144 35 T CB -0.402 68.350 68.868 -0.193 0.000 0.866 35 T HN 0.498 nan 8.240 nan 0.000 0.434 36 Y N 1.454 121.761 120.300 0.011 0.000 2.242 36 Y HA -0.056 4.456 4.550 -0.063 0.000 0.291 36 Y C 2.715 178.654 175.900 0.064 0.000 1.137 36 Y CA 0.703 58.866 58.100 0.105 0.000 1.181 36 Y CB -0.485 38.095 38.460 0.200 0.000 0.989 36 Y HN 0.265 nan 8.280 nan 0.000 0.527 37 Q N -0.244 119.469 119.800 -0.146 0.000 2.079 37 Q HA -0.177 4.137 4.340 -0.044 0.000 0.200 37 Q C 2.396 178.351 176.000 -0.075 0.000 0.974 37 Q CA 1.506 56.981 55.803 -0.546 0.000 0.840 37 Q CB -0.233 27.915 28.738 -0.983 0.000 0.898 37 Q HN 0.429 nan 8.270 nan 0.000 0.430 38 A N 0.811 123.613 122.820 -0.030 0.000 1.908 38 A HA -0.183 4.111 4.320 -0.044 0.000 0.218 38 A C 2.052 179.715 177.584 0.130 0.000 1.181 38 A CA 1.366 53.428 52.037 0.042 0.000 0.627 38 A CB -0.776 18.232 19.000 0.013 0.000 0.818 38 A HN 0.459 nan 8.150 nan 0.000 0.445 39 L N -0.851 120.463 121.223 0.152 0.000 2.017 39 L HA -0.211 4.103 4.340 -0.044 0.000 0.208 39 L C 3.144 180.251 176.870 0.395 0.000 1.073 39 L CA 1.139 56.113 54.840 0.223 0.000 0.745 39 L CB -0.643 41.501 42.059 0.142 0.000 0.894 39 L HN 0.442 nan 8.230 nan 0.000 0.432 40 A N -0.203 122.879 122.820 0.436 0.000 1.883 40 A HA -0.212 4.081 4.320 -0.044 0.000 0.217 40 A C 2.182 180.100 177.584 0.556 0.000 1.186 40 A CA 1.665 54.069 52.037 0.612 0.000 0.624 40 A CB -0.440 19.050 19.000 0.816 0.000 0.822 40 A HN 0.388 nan 8.150 nan 0.000 0.444 41 E N -0.431 119.993 120.200 0.372 0.000 2.204 41 E HA -0.124 4.199 4.350 -0.044 0.000 0.195 41 E C 2.022 178.760 176.600 0.230 0.000 0.990 41 E CA 0.996 57.559 56.400 0.271 0.000 0.821 41 E CB -0.711 29.090 29.700 0.169 0.000 0.750 41 E HN 0.615 nan 8.360 nan 0.000 0.477 42 G N 0.344 109.293 108.800 0.248 0.000 2.509 42 G HA2 -0.241 3.693 3.960 -0.044 0.000 0.218 42 G HA3 -0.241 3.693 3.960 -0.044 0.000 0.218 42 G C 1.297 176.204 174.900 0.012 0.000 1.124 42 G CA 0.028 45.235 45.100 0.178 0.000 0.776 42 G HN 0.223 nan 8.290 nan 0.000 0.547 43 F N 1.610 121.403 119.950 -0.262 0.000 2.250 43 F HA -0.024 4.472 4.527 -0.051 0.000 0.301 43 F C 2.400 178.117 175.800 -0.137 0.000 1.077 43 F CA 1.415 59.089 58.000 -0.542 0.000 1.348 43 F CB 0.085 38.964 39.000 -0.201 0.000 1.040 43 F HN 0.292 nan 8.300 nan 0.000 0.509 44 E N -0.187 120.003 120.200 -0.016 0.000 2.274 44 E HA -0.163 4.161 4.350 -0.044 0.000 0.194 44 E C 2.044 178.565 176.600 -0.131 0.000 0.996 44 E CA 0.516 56.877 56.400 -0.064 0.000 0.840 44 E CB -0.071 29.656 29.700 0.045 0.000 0.772 44 E HN 0.467 nan 8.360 nan 0.000 0.491 45 K N 1.137 121.460 120.400 -0.127 0.000 2.020 45 K HA -0.198 4.096 4.320 -0.044 0.000 0.212 45 K C 2.116 178.583 176.600 -0.221 0.000 1.050 45 K CA 1.727 57.936 56.287 -0.129 0.000 0.929 45 K CB -0.068 32.380 32.500 -0.087 0.000 0.714 45 K HN 0.214 nan 8.250 nan 0.000 0.443 46 E N 0.136 120.112 120.200 -0.374 0.000 2.385 46 E HA -0.086 4.238 4.350 -0.044 0.000 0.194 46 E C -0.035 176.067 176.600 -0.831 0.000 1.013 46 E CA 0.901 56.960 56.400 -0.568 0.000 0.866 46 E CB 0.020 29.314 29.700 -0.677 0.000 0.832 46 E HN 0.487 nan 8.360 nan 0.000 0.500 47 H N 1.531 120.353 119.070 -0.413 0.000 2.348 47 H HA 0.216 4.744 4.556 -0.047 0.000 0.232 47 H C -1.956 173.233 175.328 -0.233 0.000 1.419 47 H CA -1.664 54.160 56.048 -0.373 0.000 1.416 47 H CB 1.283 30.663 29.762 -0.637 0.000 1.510 47 H HN 0.028 nan 8.280 nan 0.000 0.507 48 P HA -0.160 nan 4.420 nan 0.000 0.225 48 P C 0.757 178.053 177.300 -0.007 0.000 1.148 48 P CA 0.842 63.916 63.100 -0.044 0.000 0.779 48 P CB 0.501 32.172 31.700 -0.048 0.000 0.780 49 K N -0.334 120.069 120.400 0.004 0.000 2.444 49 K HA 0.156 4.450 4.320 -0.044 0.000 0.193 49 K C 0.591 177.212 176.600 0.034 0.000 1.024 49 K CA -0.094 56.204 56.287 0.018 0.000 1.077 49 K CB 0.085 32.595 32.500 0.017 0.000 0.833 49 K HN 0.133 nan 8.250 nan 0.000 0.517 50 V N 2.291 122.235 119.914 0.049 0.000 2.439 50 V HA 0.093 4.187 4.120 -0.044 0.000 0.282 50 V C -0.284 175.870 176.094 0.099 0.000 1.039 50 V CA -0.954 61.402 62.300 0.093 0.000 0.913 50 V CB 1.616 33.550 31.823 0.186 0.000 0.983 50 V HN 0.048 nan 8.190 nan 0.000 0.460 51 D N 3.957 124.407 120.400 0.083 0.000 2.373 51 D HA 0.313 4.926 4.640 -0.044 0.000 0.227 51 D C -0.506 175.843 176.300 0.082 0.000 1.091 51 D CA -0.170 53.878 54.000 0.079 0.000 0.840 51 D CB 1.571 42.403 40.800 0.053 0.000 1.060 51 D HN 0.237 nan 8.370 nan 0.000 0.502 52 V N 5.425 125.412 119.914 0.122 0.000 2.455 52 V HA 0.191 4.285 4.120 -0.044 0.000 0.273 52 V C 0.533 176.702 176.094 0.124 0.000 1.045 52 V CA -0.255 62.106 62.300 0.100 0.000 0.976 52 V CB 0.864 32.810 31.823 0.206 0.000 0.993 52 V HN 0.388 nan 8.190 nan 0.000 0.475 53 K N 5.477 125.930 120.400 0.088 0.000 2.354 53 K HA 0.303 4.597 4.320 -0.044 0.000 0.257 53 K C -0.834 175.873 176.600 0.180 0.000 1.062 53 K CA -0.563 55.799 56.287 0.126 0.000 0.971 53 K CB 1.071 33.618 32.500 0.078 0.000 1.305 53 K HN 0.676 nan 8.250 nan 0.000 0.449 54 Y N 2.642 123.026 120.300 0.141 0.000 2.377 54 Y HA 0.198 4.782 4.550 0.057 0.000 0.330 54 Y C -0.549 175.401 175.900 0.084 0.000 1.108 54 Y CA -0.194 58.006 58.100 0.167 0.000 1.308 54 Y CB 0.715 39.291 38.460 0.194 0.000 1.216 54 Y HN 0.162 nan 8.280 nan 0.000 0.518 55 V N 7.070 126.585 119.914 -0.665 0.000 2.638 55 V HA 0.231 4.325 4.120 -0.044 0.000 0.306 55 V C -0.659 174.918 176.094 -0.862 0.000 1.052 55 V CA -1.342 60.637 62.300 -0.534 0.000 0.885 55 V CB 1.784 33.419 31.823 -0.315 0.000 0.999 55 V HN 0.850 nan 8.190 nan 0.000 0.424 56 N N 3.035 121.428 118.700 -0.513 0.000 2.426 56 N HA 0.510 5.223 4.740 -0.044 0.000 0.275 56 N C -1.375 173.925 175.510 -0.349 0.000 1.019 56 N CA -0.131 52.698 53.050 -0.368 0.000 0.941 56 N CB 1.938 40.396 38.487 -0.048 0.000 1.123 56 N HN 0.444 nan 8.380 nan 0.000 0.486 57 V N 5.234 124.939 119.914 -0.349 0.000 2.407 57 V HA 0.357 4.450 4.120 -0.044 0.000 0.291 57 V C -2.164 173.834 176.094 -0.160 0.000 1.018 57 V CA -1.798 60.305 62.300 -0.328 0.000 0.842 57 V CB 1.576 33.141 31.823 -0.429 0.000 0.996 57 V HN 0.646 nan 8.190 nan 0.000 0.426 58 P HA -0.021 nan 4.420 nan 0.000 0.264 58 P C 0.619 177.957 177.300 0.063 0.000 1.183 58 P CA 0.102 63.179 63.100 -0.037 0.000 0.763 58 P CB 0.375 32.047 31.700 -0.045 0.000 0.807 59 F N 4.169 124.088 119.950 -0.051 0.000 2.091 59 F HA -0.179 4.319 4.527 -0.048 0.000 0.299 59 F C 2.085 177.991 175.800 0.175 0.000 1.103 59 F CA 2.550 60.598 58.000 0.081 0.000 1.228 59 F CB -1.168 37.812 39.000 -0.033 0.000 0.984 59 F HN 0.380 nan 8.300 nan 0.000 0.477 60 G N -0.928 107.803 108.800 -0.115 0.000 2.559 60 G HA2 -0.155 3.779 3.960 -0.044 0.000 0.216 60 G HA3 -0.155 3.779 3.960 -0.044 0.000 0.216 60 G C 1.396 176.209 174.900 -0.145 0.000 1.126 60 G CA 0.718 45.683 45.100 -0.225 0.000 0.778 60 G HN 0.521 nan 8.290 nan 0.000 0.543 61 E N -0.274 119.873 120.200 -0.090 0.000 2.431 61 E HA 0.294 4.617 4.350 -0.044 0.000 0.200 61 E C 2.596 179.142 176.600 -0.089 0.000 0.995 61 E CA 0.295 56.640 56.400 -0.093 0.000 0.915 61 E CB 0.338 29.980 29.700 -0.098 0.000 0.930 61 E HN 0.329 nan 8.360 nan 0.000 0.496 62 A N 1.877 124.678 122.820 -0.031 0.000 1.929 62 A HA -0.177 4.117 4.320 -0.044 0.000 0.216 62 A C 2.041 179.584 177.584 -0.069 0.000 1.176 62 A CA 1.163 53.225 52.037 0.042 0.000 0.628 62 A CB -0.443 18.742 19.000 0.307 0.000 0.816 62 A HN 0.152 nan 8.150 nan 0.000 0.444 63 N N 0.812 119.252 118.700 -0.433 0.000 2.043 63 N HA -0.171 4.542 4.740 -0.044 0.000 0.193 63 N C 1.928 177.369 175.510 -0.114 0.000 1.037 63 N CA 1.879 54.599 53.050 -0.550 0.000 0.851 63 N CB -0.321 37.598 38.487 -0.946 0.000 1.027 63 N HN 0.342 nan 8.380 nan 0.000 0.422 64 A N 1.163 123.911 122.820 -0.121 0.000 1.933 64 A HA -0.141 4.153 4.320 -0.044 0.000 0.218 64 A C 2.248 179.809 177.584 -0.038 0.000 1.175 64 A CA 1.427 53.427 52.037 -0.061 0.000 0.628 64 A CB -0.540 18.417 19.000 -0.071 0.000 0.814 64 A HN 0.427 nan 8.150 nan 0.000 0.444 65 K N -1.653 118.736 120.400 -0.019 0.000 2.057 65 K HA -0.139 4.154 4.320 -0.044 0.000 0.206 65 K C 1.789 178.483 176.600 0.157 0.000 1.050 65 K CA 1.553 57.853 56.287 0.021 0.000 0.935 65 K CB -0.286 32.164 32.500 -0.083 0.000 0.715 65 K HN 0.430 nan 8.250 nan 0.000 0.439 66 F N 1.900 121.872 119.950 0.037 0.000 2.113 66 F HA -0.100 4.399 4.527 -0.046 0.000 0.297 66 F C 1.869 177.427 175.800 -0.404 0.000 1.103 66 F CA 1.496 59.392 58.000 -0.175 0.000 1.248 66 F CB 0.027 38.800 39.000 -0.379 0.000 0.999 66 F HN -0.105 nan 8.300 nan 0.000 0.475 67 K N 0.163 120.412 120.400 -0.252 0.000 2.063 67 K HA -0.244 4.049 4.320 -0.044 0.000 0.208 67 K C 2.137 178.532 176.600 -0.341 0.000 1.048 67 K CA 1.467 57.607 56.287 -0.245 0.000 0.928 67 K CB -0.579 31.967 32.500 0.077 0.000 0.713 67 K HN 0.390 nan 8.250 nan 0.000 0.442 68 N N 0.931 119.494 118.700 -0.229 0.000 2.120 68 N HA -0.163 4.551 4.740 -0.044 0.000 0.188 68 N C 1.745 177.076 175.510 -0.298 0.000 1.024 68 N CA 1.416 54.349 53.050 -0.196 0.000 0.852 68 N CB 0.042 38.461 38.487 -0.114 0.000 1.003 68 N HN 0.150 nan 8.380 nan 0.000 0.424 69 A N 0.907 123.498 122.820 -0.382 0.000 1.872 69 A HA 0.131 4.425 4.320 -0.044 0.000 0.214 69 A C 2.424 179.572 177.584 -0.726 0.000 1.187 69 A CA 1.632 53.391 52.037 -0.463 0.000 0.614 69 A CB -0.919 17.829 19.000 -0.421 0.000 0.826 69 A HN 0.468 nan 8.150 nan 0.000 0.442 70 A N -0.502 121.616 122.820 -1.170 0.000 1.933 70 A HA 0.135 4.428 4.320 -0.044 0.000 0.218 70 A C 2.333 179.370 177.584 -0.911 0.000 1.175 70 A CA 1.845 53.060 52.037 -1.371 0.000 0.628 70 A CB -1.235 16.457 19.000 -2.181 0.000 0.814 70 A HN 0.726 nan 8.150 nan 0.000 0.444 71 G N -1.105 107.242 108.800 -0.754 0.000 2.484 71 G HA2 0.175 4.109 3.960 -0.044 0.000 0.218 71 G HA3 0.175 4.109 3.960 -0.044 0.000 0.218 71 G C 1.224 176.029 174.900 -0.158 0.000 1.130 71 G CA 1.053 46.002 45.100 -0.250 0.000 0.784 71 G HN 0.729 nan 8.290 nan 0.000 0.543 72 G N -0.262 108.408 108.800 -0.216 0.000 3.088 72 G HA2 0.100 4.034 3.960 -0.044 0.000 0.217 72 G HA3 0.100 4.034 3.960 -0.044 0.000 0.217 72 G C 0.634 175.456 174.900 -0.130 0.000 1.159 72 G CA 0.252 45.267 45.100 -0.141 0.000 0.760 72 G HN 0.367 nan 8.290 nan 0.000 0.550 73 N N 0.139 118.742 118.700 -0.162 0.000 2.669 73 N HA -0.214 4.499 4.740 -0.044 0.000 0.266 73 N C -0.657 174.782 175.510 -0.118 0.000 1.024 73 N CA 0.968 53.961 53.050 -0.096 0.000 0.766 73 N CB -1.275 37.202 38.487 -0.018 0.000 0.898 73 N HN 0.162 nan 8.380 nan 0.000 0.548 74 S N 0.011 115.593 115.700 -0.197 0.000 2.680 74 S HA 0.550 4.994 4.470 -0.044 0.000 0.262 74 S C 0.588 175.087 174.600 -0.168 0.000 1.138 74 S CA 0.273 58.387 58.200 -0.144 0.000 1.072 74 S CB 0.292 63.424 63.200 -0.113 0.000 1.097 74 S HN 1.235 nan 8.310 nan 0.000 0.468 75 G N 2.781 111.497 108.800 -0.139 0.000 2.198 75 G HA2 -0.123 3.811 3.960 -0.044 0.000 0.260 75 G HA3 -0.123 3.811 3.960 -0.044 0.000 0.260 75 G C 0.352 175.115 174.900 -0.229 0.000 1.025 75 G CA 0.215 45.254 45.100 -0.101 0.000 0.769 75 G HN 1.344 nan 8.290 nan 0.000 0.507 76 A N 0.497 123.027 122.820 -0.483 0.000 2.371 76 A HA 0.750 5.043 4.320 -0.044 0.000 0.257 76 A C -0.859 176.227 177.584 -0.830 0.000 1.089 76 A CA -0.706 50.777 52.037 -0.923 0.000 0.794 76 A CB 0.614 18.681 19.000 -1.556 0.000 1.029 76 A HN 0.315 nan 8.150 nan 0.000 0.488 77 P HA 0.163 nan 4.420 nan 0.000 0.274 77 P C -0.309 176.781 177.300 -0.350 0.000 1.237 77 P CA -0.307 62.255 63.100 -0.897 0.000 0.793 77 P CB 0.828 31.685 31.700 -1.405 0.000 0.977 78 D N -0.246 120.037 120.400 -0.195 0.000 2.123 78 D HA -0.007 4.607 4.640 -0.044 0.000 0.200 78 D C 0.399 176.697 176.300 -0.002 0.000 0.976 78 D CA 1.447 55.413 54.000 -0.058 0.000 0.831 78 D CB 0.196 40.929 40.800 -0.112 0.000 0.974 78 D HN 0.114 nan 8.370 nan 0.000 0.469 79 V N 1.378 121.286 119.914 -0.010 0.000 2.540 79 V HA 0.331 4.425 4.120 -0.044 0.000 0.302 79 V C -0.513 175.722 176.094 0.236 0.000 1.035 79 V CA -0.762 61.622 62.300 0.140 0.000 0.873 79 V CB 2.124 34.045 31.823 0.164 0.000 0.992 79 V HN -0.028 nan 8.190 nan 0.000 0.428 80 M N 4.756 124.468 119.600 0.187 0.000 2.253 80 M HA 0.504 4.957 4.480 -0.044 0.000 0.314 80 M C -0.433 176.043 176.300 0.294 0.000 1.019 80 M CA -0.415 54.963 55.300 0.130 0.000 0.932 80 M CB 1.512 33.964 32.600 -0.247 0.000 1.606 80 M HN 0.600 nan 8.290 nan 0.000 0.430 81 R N 2.975 123.674 120.500 0.331 0.000 2.351 81 R HA 0.293 4.607 4.340 -0.044 0.000 0.318 81 R C -1.075 175.527 176.300 0.503 0.000 1.055 81 R CA 0.444 56.754 56.100 0.350 0.000 0.968 81 R CB 0.076 30.426 30.300 0.084 0.000 0.974 81 R HN 0.772 nan 8.270 nan 0.000 0.439 82 T N 4.455 119.273 114.554 0.440 0.000 2.809 82 T HA 0.096 4.420 4.350 -0.044 0.000 0.296 82 T C -0.275 174.310 174.700 -0.192 0.000 1.015 82 T CA -0.656 61.637 62.100 0.321 0.000 0.954 82 T CB 1.431 70.448 68.868 0.247 0.000 0.950 82 T HN 0.476 nan 8.240 nan 0.000 0.450 83 E N 2.330 121.897 120.200 -1.056 0.000 2.436 83 E HA -0.019 4.305 4.350 -0.044 0.000 0.262 83 E C 1.670 177.666 176.600 -1.006 0.000 1.063 83 E CA 0.007 55.209 56.400 -1.997 0.000 0.944 83 E CB 0.956 28.913 29.700 -2.905 0.000 0.950 83 E HN 0.495 nan 8.360 nan 0.000 0.444 84 V N 2.041 121.452 119.914 -0.839 0.000 2.380 84 V HA -0.283 3.811 4.120 -0.044 0.000 0.251 84 V C 1.961 177.926 176.094 -0.213 0.000 1.063 84 V CA 2.312 64.329 62.300 -0.472 0.000 1.055 84 V CB -1.179 30.424 31.823 -0.366 0.000 0.657 84 V HN 0.651 nan 8.190 nan 0.000 0.455 85 A N -1.311 121.440 122.820 -0.115 0.000 2.066 85 A HA -0.026 4.267 4.320 -0.044 0.000 0.218 85 A C 1.775 179.414 177.584 0.091 0.000 1.157 85 A CA 1.204 53.321 52.037 0.133 0.000 0.670 85 A CB -0.741 18.367 19.000 0.180 0.000 0.804 85 A HN 0.726 nan 8.150 nan 0.000 0.453 86 W N -0.260 120.824 121.300 -0.358 0.000 2.584 86 W HA 0.057 4.688 4.660 -0.050 0.000 0.264 86 W C 1.973 178.093 176.519 -0.665 0.000 1.264 86 W CA 0.204 57.128 57.345 -0.702 0.000 1.306 86 W CB -1.229 27.655 29.460 -0.960 0.000 1.110 86 W HN 0.144 nan 8.180 nan 0.000 0.606 87 V N 1.188 121.021 119.914 -0.134 0.000 2.255 87 V HA -0.310 3.784 4.120 -0.044 0.000 0.247 87 V C 2.509 178.526 176.094 -0.128 0.000 1.051 87 V CA 2.638 64.896 62.300 -0.070 0.000 1.018 87 V CB -1.585 30.212 31.823 -0.044 0.000 0.641 87 V HN 0.127 nan 8.190 nan 0.000 0.445 88 A N -0.353 122.400 122.820 -0.111 0.000 1.930 88 A HA -0.247 4.046 4.320 -0.044 0.000 0.217 88 A C 2.044 179.404 177.584 -0.372 0.000 1.175 88 A CA 1.843 53.718 52.037 -0.269 0.000 0.627 88 A CB -0.664 18.359 19.000 0.037 0.000 0.815 88 A HN 0.580 nan 8.150 nan 0.000 0.443 89 D N -0.541 119.731 120.400 -0.213 0.000 2.108 89 D HA -0.183 4.430 4.640 -0.044 0.000 0.190 89 D C 1.610 177.848 176.300 -0.104 0.000 0.995 89 D CA 1.616 55.505 54.000 -0.185 0.000 0.834 89 D CB -0.330 40.330 40.800 -0.234 0.000 0.967 89 D HN 0.315 nan 8.370 nan 0.000 0.446 90 F N 0.883 120.779 119.950 -0.089 0.000 2.146 90 F HA 0.135 4.634 4.527 -0.046 0.000 0.298 90 F C 2.570 178.245 175.800 -0.208 0.000 1.096 90 F CA 0.750 58.739 58.000 -0.018 0.000 1.275 90 F CB -1.405 37.711 39.000 0.194 0.000 1.008 90 F HN 0.019 nan 8.300 nan 0.000 0.480 91 A N 0.192 122.898 122.820 -0.190 0.000 1.902 91 A HA -0.192 4.101 4.320 -0.044 0.000 0.217 91 A C 2.387 179.614 177.584 -0.595 0.000 1.181 91 A CA 2.080 53.782 52.037 -0.559 0.000 0.623 91 A CB -1.254 17.184 19.000 -0.937 0.000 0.818 91 A HN 0.405 nan 8.150 nan 0.000 0.443 92 S N 0.363 115.612 115.700 -0.752 0.000 2.465 92 S HA -0.109 4.335 4.470 -0.044 0.000 0.241 92 S C 1.403 175.859 174.600 -0.240 0.000 1.000 92 S CA 1.290 59.197 58.200 -0.487 0.000 0.964 92 S CB -0.738 62.226 63.200 -0.393 0.000 0.763 92 S HN 0.957 nan 8.310 nan 0.000 0.512 93 I N -3.743 116.631 120.570 -0.327 0.000 4.009 93 I HA 0.593 4.736 4.170 -0.044 0.000 0.331 93 I C 1.118 176.956 176.117 -0.465 0.000 1.462 93 I CA -0.029 61.021 61.300 -0.415 0.000 1.117 93 I CB -0.234 37.424 38.000 -0.569 0.000 1.091 93 I HN 0.310 nan 8.210 nan 0.000 0.410 94 G N 1.525 110.172 108.800 -0.255 0.000 2.147 94 G HA2 -0.308 3.626 3.960 -0.044 0.000 0.244 94 G HA3 -0.308 3.626 3.960 -0.044 0.000 0.244 94 G C 0.119 175.097 174.900 0.130 0.000 1.005 94 G CA 0.378 45.443 45.100 -0.059 0.000 0.713 94 G HN 0.456 nan 8.290 nan 0.000 0.515 95 Y N -0.387 119.956 120.300 0.072 0.000 2.482 95 Y HA 0.441 4.965 4.550 -0.043 0.000 0.270 95 Y C 1.675 177.748 175.900 0.288 0.000 1.152 95 Y CA -0.368 57.831 58.100 0.165 0.000 1.292 95 Y CB 0.240 38.784 38.460 0.140 0.000 1.070 95 Y HN 0.313 nan 8.280 nan 0.000 0.528 96 L N -0.213 121.221 121.223 0.352 0.000 2.329 96 L HA 0.687 5.000 4.340 -0.044 0.000 0.279 96 L C 0.262 177.355 176.870 0.371 0.000 1.014 96 L CA -1.315 53.742 54.840 0.362 0.000 0.814 96 L CB 1.503 43.776 42.059 0.356 0.000 1.257 96 L HN -0.148 nan 8.230 nan 0.000 0.424 97 A N 4.203 127.211 122.820 0.313 0.000 2.488 97 A HA 0.523 4.817 4.320 -0.044 0.000 0.249 97 A C -2.323 175.442 177.584 0.301 0.000 1.083 97 A CA -0.989 51.211 52.037 0.272 0.000 0.768 97 A CB -0.461 18.678 19.000 0.231 0.000 1.017 97 A HN 0.393 nan 8.150 nan 0.000 0.496 98 P HA 0.264 nan 4.420 nan 0.000 0.274 98 P C 0.198 177.421 177.300 -0.127 0.000 1.231 98 P CA -0.149 62.838 63.100 -0.189 0.000 0.790 98 P CB 0.628 32.201 31.700 -0.211 0.000 0.951 99 L N -0.132 120.963 121.223 -0.214 0.000 2.701 99 L HA 0.182 4.495 4.340 -0.044 0.000 0.238 99 L C 0.336 177.079 176.870 -0.212 0.000 1.106 99 L CA 0.055 54.783 54.840 -0.186 0.000 0.898 99 L CB -0.111 41.882 42.059 -0.111 0.000 1.188 99 L HN 0.269 nan 8.230 nan 0.000 0.508 100 D N 1.655 121.939 120.400 -0.194 0.000 2.458 100 D HA 0.140 4.753 4.640 -0.044 0.000 0.243 100 D C 1.165 177.379 176.300 -0.143 0.000 1.146 100 D CA 1.259 55.170 54.000 -0.150 0.000 0.877 100 D CB 1.276 41.997 40.800 -0.131 0.000 1.176 100 D HN 0.303 nan 8.370 nan 0.000 0.461 101 G N 2.230 110.956 108.800 -0.124 0.000 2.159 101 G HA2 -0.266 3.667 3.960 -0.044 0.000 0.256 101 G HA3 -0.266 3.667 3.960 -0.044 0.000 0.256 101 G C 0.552 175.360 174.900 -0.152 0.000 0.977 101 G CA 0.719 45.754 45.100 -0.109 0.000 0.652 101 G HN 0.774 nan 8.290 nan 0.000 0.531 102 T N -2.714 111.694 114.554 -0.242 0.000 2.944 102 T HA 0.690 5.013 4.350 -0.044 0.000 0.284 102 T C -1.156 173.389 174.700 -0.259 0.000 1.010 102 T CA -1.171 60.691 62.100 -0.396 0.000 1.025 102 T CB 2.452 70.760 68.868 -0.933 0.000 1.079 102 T HN -0.117 nan 8.240 nan 0.000 0.516 103 P HA 0.122 nan 4.420 nan 0.000 0.231 103 P C 1.284 178.581 177.300 -0.005 0.000 1.158 103 P CA 0.506 63.584 63.100 -0.035 0.000 0.763 103 P CB -0.282 31.458 31.700 0.067 0.000 0.805 104 A N -0.731 122.043 122.820 -0.075 0.000 2.067 104 A HA -0.047 4.247 4.320 -0.044 0.000 0.219 104 A C 0.991 178.575 177.584 -0.000 0.000 1.158 104 A CA 0.802 52.846 52.037 0.012 0.000 0.661 104 A CB -0.827 18.189 19.000 0.027 0.000 0.801 104 A HN 0.179 nan 8.150 nan 0.000 0.452 105 L N 0.542 121.744 121.223 -0.035 0.000 2.280 105 L HA 0.501 4.814 4.340 -0.044 0.000 0.287 105 L C -1.043 175.833 176.870 0.010 0.000 1.023 105 L CA -0.540 54.294 54.840 -0.010 0.000 0.819 105 L CB 1.186 43.221 42.059 -0.039 0.000 1.212 105 L HN 0.181 nan 8.230 nan 0.000 0.420 106 D N 2.187 122.611 120.400 0.039 0.000 2.896 106 D HA 0.193 4.807 4.640 -0.044 0.000 0.241 106 D C -0.304 176.019 176.300 0.037 0.000 1.188 106 D CA -0.261 53.760 54.000 0.034 0.000 0.879 106 D CB 1.451 42.275 40.800 0.041 0.000 1.553 106 D HN 0.488 nan 8.370 nan 0.000 0.515 107 D N 2.564 122.974 120.400 0.017 0.000 2.697 107 D HA -0.156 4.457 4.640 -0.044 0.000 0.235 107 D C 1.231 177.538 176.300 0.012 0.000 1.167 107 D CA 1.269 55.267 54.000 -0.003 0.000 0.656 107 D CB -0.758 40.022 40.800 -0.034 0.000 1.025 107 D HN 0.591 nan 8.370 nan 0.000 0.419 108 G N 0.216 109.056 108.800 0.067 0.000 2.442 108 G HA2 -0.279 3.655 3.960 -0.044 0.000 0.219 108 G HA3 -0.279 3.655 3.960 -0.044 0.000 0.219 108 G C 1.634 176.624 174.900 0.149 0.000 1.141 108 G CA 1.327 46.523 45.100 0.160 0.000 0.763 108 G HN 0.707 nan 8.290 nan 0.000 0.554 109 S N 0.432 116.163 115.700 0.052 0.000 2.442 109 S HA -0.130 4.314 4.470 -0.044 0.000 0.236 109 S C 1.814 176.416 174.600 0.004 0.000 1.007 109 S CA 1.634 59.852 58.200 0.031 0.000 0.965 109 S CB -0.221 62.985 63.200 0.011 0.000 0.773 109 S HN 0.259 nan 8.310 nan 0.000 0.504 110 D N 1.341 121.700 120.400 -0.068 0.000 2.263 110 D HA -0.076 4.537 4.640 -0.044 0.000 0.208 110 D C 0.377 176.588 176.300 -0.148 0.000 0.971 110 D CA 0.650 54.566 54.000 -0.141 0.000 0.867 110 D CB -0.317 40.336 40.800 -0.244 0.000 0.929 110 D HN 0.559 nan 8.370 nan 0.000 0.492 111 H N 0.313 119.394 119.070 0.019 0.000 2.683 111 H HA 0.124 4.653 4.556 -0.045 0.000 0.339 111 H C 0.512 175.854 175.328 0.024 0.000 1.081 111 H CA -0.552 55.511 56.048 0.025 0.000 1.432 111 H CB 0.577 30.343 29.762 0.006 0.000 1.462 111 H HN 0.035 nan 8.280 nan 0.000 0.557 112 L N 5.217 126.533 121.223 0.155 0.000 2.653 112 L HA -0.131 4.183 4.340 -0.044 0.000 0.288 112 L C -1.097 175.819 176.870 0.077 0.000 1.243 112 L CA -0.933 53.962 54.840 0.092 0.000 0.906 112 L CB -0.120 41.989 42.059 0.084 0.000 1.154 112 L HN 0.438 nan 8.230 nan 0.000 0.498 113 P HA -0.238 nan 4.420 nan 0.000 0.216 113 P C 1.363 178.687 177.300 0.041 0.000 1.153 113 P CA 1.143 64.268 63.100 0.043 0.000 0.858 113 P CB -0.000 31.722 31.700 0.037 0.000 0.789 114 Q N -0.450 119.386 119.800 0.059 0.000 2.291 114 Q HA -0.052 4.261 4.340 -0.044 0.000 0.205 114 Q C 1.880 177.897 176.000 0.027 0.000 0.970 114 Q CA 1.879 57.741 55.803 0.099 0.000 0.876 114 Q CB -1.202 27.618 28.738 0.137 0.000 0.935 114 Q HN 0.153 nan 8.270 nan 0.000 0.455 115 A N 1.705 124.524 122.820 -0.002 0.000 1.872 115 A HA 0.149 4.442 4.320 -0.044 0.000 0.214 115 A C 2.456 179.939 177.584 -0.168 0.000 1.187 115 A CA 1.820 53.812 52.037 -0.075 0.000 0.614 115 A CB -0.850 18.151 19.000 0.002 0.000 0.826 115 A HN 0.519 nan 8.150 nan 0.000 0.442 116 A N -0.143 122.617 122.820 -0.100 0.000 1.972 116 A HA 0.200 4.493 4.320 -0.044 0.000 0.219 116 A C 2.433 179.918 177.584 -0.165 0.000 1.169 116 A CA 1.869 53.833 52.037 -0.122 0.000 0.635 116 A CB -0.880 18.097 19.000 -0.038 0.000 0.810 116 A HN 1.019 nan 8.150 nan 0.000 0.446 117 A N 0.478 123.200 122.820 -0.164 0.000 1.933 117 A HA -0.101 4.193 4.320 -0.044 0.000 0.218 117 A C 2.416 179.649 177.584 -0.584 0.000 1.175 117 A CA 2.158 54.075 52.037 -0.200 0.000 0.628 117 A CB -0.938 18.084 19.000 0.037 0.000 0.814 117 A HN 1.060 nan 8.150 nan 0.000 0.444 118 S N -0.320 114.785 115.700 -0.993 0.000 2.507 118 S HA -0.102 4.342 4.470 -0.044 0.000 0.235 118 S C 1.571 175.847 174.600 -0.540 0.000 0.988 118 S CA 1.599 59.026 58.200 -1.289 0.000 0.944 118 S CB -1.036 61.256 63.200 -1.513 0.000 0.762 118 S HN 0.784 nan 8.310 nan 0.000 0.526 119 T N -1.089 113.271 114.554 -0.322 0.000 3.081 119 T HA 0.289 4.613 4.350 -0.044 0.000 0.250 119 T C 0.688 175.390 174.700 0.004 0.000 1.100 119 T CA -0.473 61.545 62.100 -0.137 0.000 1.038 119 T CB -0.058 68.728 68.868 -0.137 0.000 0.962 119 T HN 0.132 nan 8.240 nan 0.000 0.516 120 R N 0.882 121.386 120.500 0.007 0.000 2.532 120 R HA 0.549 4.862 4.340 -0.044 0.000 0.295 120 R C -1.762 174.710 176.300 0.287 0.000 0.968 120 R CA -0.720 55.455 56.100 0.125 0.000 0.916 120 R CB 1.315 31.647 30.300 0.053 0.000 1.124 120 R HN 0.423 nan 8.270 nan 0.000 0.463 121 Y N 0.546 120.992 120.300 0.244 0.000 2.401 121 Y HA 0.109 4.633 4.550 -0.043 0.000 0.330 121 Y C -0.364 175.674 175.900 0.231 0.000 1.071 121 Y CA -0.593 57.636 58.100 0.214 0.000 1.049 121 Y CB 1.241 39.788 38.460 0.147 0.000 1.239 121 Y HN 0.843 nan 8.280 nan 0.000 0.437 122 E N 4.231 124.173 120.200 -0.430 0.000 2.269 122 E HA -0.259 4.064 4.350 -0.044 0.000 0.223 122 E C 0.941 177.495 176.600 -0.076 0.000 1.244 122 E CA 1.091 57.288 56.400 -0.337 0.000 0.713 122 E CB -1.305 28.081 29.700 -0.523 0.000 1.178 122 E HN 1.308 nan 8.360 nan 0.000 0.370 123 G N 0.055 108.841 108.800 -0.023 0.000 2.153 123 G HA2 -0.354 3.580 3.960 -0.044 0.000 0.252 123 G HA3 -0.354 3.580 3.960 -0.044 0.000 0.252 123 G C 0.044 174.941 174.900 -0.005 0.000 0.994 123 G CA 0.964 46.060 45.100 -0.006 0.000 0.698 123 G HN 0.295 nan 8.290 nan 0.000 0.521 124 K N -0.311 120.102 120.400 0.022 0.000 2.435 124 K HA 0.584 4.878 4.320 -0.044 0.000 0.251 124 K C -0.533 175.960 176.600 -0.178 0.000 0.954 124 K CA -0.686 55.531 56.287 -0.117 0.000 0.820 124 K CB 1.710 34.094 32.500 -0.193 0.000 1.292 124 K HN 0.045 nan 8.250 nan 0.000 0.436 125 T N 2.119 116.492 114.554 -0.301 0.000 2.743 125 T HA 0.220 4.543 4.350 -0.044 0.000 0.293 125 T C -0.214 174.255 174.700 -0.386 0.000 0.945 125 T CA -0.092 61.874 62.100 -0.223 0.000 1.030 125 T CB 0.123 68.899 68.868 -0.154 0.000 0.912 125 T HN 0.438 nan 8.240 nan 0.000 0.483 126 Y N 1.403 121.732 120.300 0.048 0.000 2.557 126 Y HA 0.609 5.132 4.550 -0.045 0.000 0.247 126 Y C 0.904 176.841 175.900 0.061 0.000 1.164 126 Y CA -0.479 57.666 58.100 0.076 0.000 1.218 126 Y CB 0.544 39.072 38.460 0.112 0.000 1.210 126 Y HN 0.832 nan 8.280 nan 0.000 0.529 127 A N -0.713 122.171 122.820 0.106 0.000 2.586 127 A HA 0.768 5.062 4.320 -0.044 0.000 0.290 127 A C -1.931 175.634 177.584 -0.030 0.000 1.086 127 A CA -0.659 51.413 52.037 0.058 0.000 0.665 127 A CB 0.757 19.783 19.000 0.043 0.000 1.279 127 A HN -0.180 nan 8.150 nan 0.000 0.423 128 V N 1.214 121.099 119.914 -0.049 0.000 2.604 128 V HA 0.550 4.643 4.120 -0.044 0.000 0.305 128 V C -2.560 173.424 176.094 -0.183 0.000 1.043 128 V CA -1.855 60.361 62.300 -0.142 0.000 0.888 128 V CB 1.900 33.679 31.823 -0.074 0.000 0.995 128 V HN 0.753 nan 8.190 nan 0.000 0.429 129 P HA 0.176 nan 4.420 nan 0.000 0.271 129 P C -0.103 177.163 177.300 -0.056 0.000 1.218 129 P CA 0.198 63.156 63.100 -0.236 0.000 0.780 129 P CB 1.026 32.523 31.700 -0.338 0.000 0.901 130 Q N 2.510 122.328 119.800 0.031 0.000 2.612 130 Q HA 0.184 4.497 4.340 -0.044 0.000 0.193 130 Q C -0.165 175.913 176.000 0.130 0.000 0.828 130 Q CA 0.381 56.240 55.803 0.093 0.000 0.851 130 Q CB 0.685 29.491 28.738 0.113 0.000 1.178 130 Q HN 0.336 nan 8.270 nan 0.000 0.634 131 V N -0.567 119.444 119.914 0.161 0.000 2.914 131 V HA 0.664 4.757 4.120 -0.044 0.000 0.314 131 V C -0.584 175.603 176.094 0.156 0.000 1.084 131 V CA -1.015 61.388 62.300 0.172 0.000 0.963 131 V CB 1.987 33.939 31.823 0.215 0.000 1.025 131 V HN 0.411 nan 8.190 nan 0.000 0.432 132 I N 2.508 123.171 120.570 0.155 0.000 2.740 132 I HA 0.842 4.986 4.170 -0.044 0.000 0.303 132 I C -1.313 174.905 176.117 0.168 0.000 1.044 132 I CA -0.143 61.242 61.300 0.143 0.000 1.064 132 I CB 2.093 40.175 38.000 0.136 0.000 1.249 132 I HN 1.172 nan 8.210 nan 0.000 0.433 133 D N 3.040 123.555 120.400 0.192 0.000 2.643 133 D HA 0.604 5.218 4.640 -0.044 0.000 0.283 133 D C -0.942 175.523 176.300 0.276 0.000 1.242 133 D CA -0.470 53.671 54.000 0.234 0.000 0.863 133 D CB 2.038 43.069 40.800 0.386 0.000 1.382 133 D HN 0.477 nan 8.370 nan 0.000 0.444 134 T N -1.099 113.638 114.554 0.306 0.000 2.762 134 T HA 0.541 4.864 4.350 -0.044 0.000 0.301 134 T C -1.439 173.448 174.700 0.311 0.000 1.299 134 T CA -0.808 61.474 62.100 0.305 0.000 1.005 134 T CB 0.806 69.803 68.868 0.215 0.000 1.377 134 T HN 0.408 nan 8.240 nan 0.000 0.504 135 L N 1.805 123.124 121.223 0.161 0.000 2.357 135 L HA 0.819 5.132 4.340 -0.044 0.000 0.273 135 L C 0.306 177.208 176.870 0.052 0.000 1.080 135 L CA -0.647 54.217 54.840 0.039 0.000 0.803 135 L CB 1.306 43.222 42.059 -0.239 0.000 1.174 135 L HN 0.836 nan 8.230 nan 0.000 0.443 136 A N 2.182 125.005 122.820 0.005 0.000 2.569 136 A HA 0.710 5.004 4.320 -0.044 0.000 0.290 136 A C -1.615 175.825 177.584 -0.240 0.000 1.136 136 A CA -0.582 51.351 52.037 -0.174 0.000 0.710 136 A CB 1.547 20.274 19.000 -0.454 0.000 1.303 136 A HN 0.495 nan 8.150 nan 0.000 0.413 137 L N 1.129 122.177 121.223 -0.291 0.000 2.255 137 L HA 0.646 4.959 4.340 -0.044 0.000 0.289 137 L C -1.414 175.312 176.870 -0.240 0.000 1.046 137 L CA -0.091 54.660 54.840 -0.149 0.000 0.816 137 L CB -0.483 41.531 42.059 -0.074 0.000 1.197 137 L HN 0.481 nan 8.230 nan 0.000 0.427 138 F N 5.508 125.401 119.950 -0.095 0.000 2.375 138 F HA 0.513 5.014 4.527 -0.042 0.000 0.333 138 F C -0.128 175.749 175.800 0.128 0.000 1.104 138 F CA 0.134 58.037 58.000 -0.162 0.000 1.149 138 F CB 0.911 39.600 39.000 -0.517 0.000 1.190 138 F HN 0.502 nan 8.300 nan 0.000 0.533 139 Y N 0.002 120.493 120.300 0.318 0.000 2.571 139 Y HA 0.433 4.957 4.550 -0.043 0.000 0.341 139 Y C -1.141 175.025 175.900 0.443 0.000 1.076 139 Y CA -1.793 56.548 58.100 0.402 0.000 1.029 139 Y CB 0.894 39.462 38.460 0.180 0.000 1.308 139 Y HN 0.500 nan 8.280 nan 0.000 0.461 140 N N 2.841 121.824 118.700 0.472 0.000 2.415 140 N HA 0.153 4.867 4.740 -0.044 0.000 0.246 140 N C 0.185 175.869 175.510 0.290 0.000 1.078 140 N CA -0.037 53.207 53.050 0.323 0.000 0.942 140 N CB 1.014 39.574 38.487 0.121 0.000 1.140 140 N HN 0.916 nan 8.380 nan 0.000 0.501 141 K N 2.559 123.094 120.400 0.225 0.000 2.063 141 K HA -0.146 4.147 4.320 -0.044 0.000 0.208 141 K C 1.146 177.831 176.600 0.142 0.000 1.048 141 K CA 1.399 57.822 56.287 0.227 0.000 0.928 141 K CB 0.238 32.820 32.500 0.136 0.000 0.713 141 K HN 0.625 nan 8.250 nan 0.000 0.442 142 E N 0.885 121.125 120.200 0.066 0.000 2.077 142 E HA -0.167 4.156 4.350 -0.044 0.000 0.193 142 E C 2.146 178.763 176.600 0.027 0.000 0.989 142 E CA 0.900 57.313 56.400 0.020 0.000 0.800 142 E CB -0.113 29.563 29.700 -0.039 0.000 0.746 142 E HN 0.246 nan 8.360 nan 0.000 0.452 143 L N 0.376 121.620 121.223 0.035 0.000 2.046 143 L HA -0.222 4.092 4.340 -0.044 0.000 0.208 143 L C 2.379 179.284 176.870 0.059 0.000 1.077 143 L CA 0.641 55.504 54.840 0.039 0.000 0.747 143 L CB -0.297 41.787 42.059 0.041 0.000 0.896 143 L HN 0.158 nan 8.230 nan 0.000 0.432 144 L N -0.693 120.589 121.223 0.098 0.000 2.046 144 L HA -0.179 4.135 4.340 -0.044 0.000 0.208 144 L C 2.596 179.494 176.870 0.047 0.000 1.077 144 L CA 1.861 56.745 54.840 0.072 0.000 0.747 144 L CB -1.193 40.914 42.059 0.080 0.000 0.896 144 L HN 0.184 nan 8.230 nan 0.000 0.432 145 T N -0.901 113.687 114.554 0.056 0.000 2.708 145 T HA -0.212 4.111 4.350 -0.044 0.000 0.266 145 T C 1.960 176.673 174.700 0.023 0.000 1.037 145 T CA 1.383 63.505 62.100 0.037 0.000 1.146 145 T CB -0.092 68.800 68.868 0.040 0.000 0.865 145 T HN 0.255 nan 8.240 nan 0.000 0.435 146 K N 1.062 121.475 120.400 0.020 0.000 2.147 146 K HA 0.087 4.381 4.320 -0.044 0.000 0.205 146 K C 2.349 178.956 176.600 0.012 0.000 1.049 146 K CA 1.073 57.367 56.287 0.011 0.000 0.936 146 K CB -0.153 32.350 32.500 0.005 0.000 0.722 146 K HN 0.259 nan 8.250 nan 0.000 0.446 147 A N 0.348 123.178 122.820 0.017 0.000 2.206 147 A HA 0.130 4.424 4.320 -0.044 0.000 0.211 147 A C 1.390 178.980 177.584 0.010 0.000 1.158 147 A CA 0.842 52.887 52.037 0.015 0.000 0.761 147 A CB -0.495 18.517 19.000 0.020 0.000 0.801 147 A HN 0.403 nan 8.150 nan 0.000 0.473 148 G N -0.883 107.922 108.800 0.010 0.000 2.198 148 G HA2 -0.105 3.828 3.960 -0.044 0.000 0.260 148 G HA3 -0.105 3.828 3.960 -0.044 0.000 0.260 148 G C 0.314 175.214 174.900 0.000 0.000 1.025 148 G CA 0.834 45.937 45.100 0.005 0.000 0.769 148 G HN 1.827 nan 8.290 nan 0.000 0.507 149 V N -4.080 115.833 119.914 -0.002 0.000 3.019 149 V HA 0.942 5.035 4.120 -0.044 0.000 0.317 149 V C 0.043 176.118 176.094 -0.033 0.000 1.094 149 V CA -1.534 60.757 62.300 -0.015 0.000 1.000 149 V CB 2.151 33.965 31.823 -0.014 0.000 1.060 149 V HN 0.157 nan 8.190 nan 0.000 0.443 150 E N 1.267 121.437 120.200 -0.051 0.000 2.283 150 E HA 0.424 4.747 4.350 -0.044 0.000 0.271 150 E C -0.446 176.063 176.600 -0.152 0.000 1.031 150 E CA -0.648 55.702 56.400 -0.084 0.000 0.868 150 E CB 1.920 31.581 29.700 -0.064 0.000 1.094 150 E HN 0.648 nan 8.360 nan 0.000 0.401 151 V N 4.446 124.201 119.914 -0.264 0.000 2.557 151 V HA 0.014 4.108 4.120 -0.044 0.000 0.301 151 V C -1.693 174.264 176.094 -0.228 0.000 1.026 151 V CA -0.743 61.308 62.300 -0.415 0.000 1.137 151 V CB -0.376 31.033 31.823 -0.690 0.000 0.917 151 V HN 0.517 nan 8.190 nan 0.000 0.484 152 P HA 0.217 nan 4.420 nan 0.000 0.280 152 P C 0.704 177.954 177.300 -0.083 0.000 1.244 152 P CA -0.132 62.914 63.100 -0.091 0.000 0.784 152 P CB 1.540 33.210 31.700 -0.050 0.000 0.913 153 G N 1.578 110.343 108.800 -0.059 0.000 2.662 153 G HA2 0.076 4.010 3.960 -0.044 0.000 0.212 153 G HA3 0.076 4.010 3.960 -0.044 0.000 0.212 153 G C 0.419 175.299 174.900 -0.032 0.000 1.141 153 G CA 0.217 45.288 45.100 -0.048 0.000 0.797 153 G HN 0.692 nan 8.290 nan 0.000 0.531 154 S N -1.561 114.127 115.700 -0.020 0.000 2.661 154 S HA 0.474 4.918 4.470 -0.044 0.000 0.285 154 S C 0.867 175.477 174.600 0.016 0.000 1.138 154 S CA -0.303 57.895 58.200 -0.003 0.000 0.855 154 S CB 1.824 65.024 63.200 -0.001 0.000 1.136 154 S HN -0.109 nan 8.310 nan 0.000 0.484 155 V N 1.361 121.299 119.914 0.040 0.000 2.332 155 V HA -0.161 3.933 4.120 -0.044 0.000 0.248 155 V C 3.005 179.126 176.094 0.045 0.000 1.055 155 V CA 2.611 64.953 62.300 0.069 0.000 1.038 155 V CB -1.664 30.220 31.823 0.102 0.000 0.651 155 V HN 1.008 nan 8.190 nan 0.000 0.450 156 A N -0.539 122.299 122.820 0.029 0.000 1.883 156 A HA -0.234 4.060 4.320 -0.044 0.000 0.217 156 A C 2.221 179.813 177.584 0.014 0.000 1.186 156 A CA 1.807 53.855 52.037 0.020 0.000 0.624 156 A CB -0.469 18.538 19.000 0.013 0.000 0.822 156 A HN 0.536 nan 8.150 nan 0.000 0.444 157 E N -0.486 119.718 120.200 0.007 0.000 2.110 157 E HA -0.181 4.142 4.350 -0.044 0.000 0.193 157 E C 2.038 178.640 176.600 0.002 0.000 0.988 157 E CA 1.175 57.573 56.400 -0.002 0.000 0.804 157 E CB -0.407 29.285 29.700 -0.015 0.000 0.745 157 E HN 0.669 nan 8.360 nan 0.000 0.458 158 L N 1.045 122.276 121.223 0.015 0.000 2.093 158 L HA -0.183 4.130 4.340 -0.044 0.000 0.208 158 L C 2.211 179.101 176.870 0.033 0.000 1.085 158 L CA 1.417 56.273 54.840 0.027 0.000 0.755 158 L CB 0.002 42.093 42.059 0.052 0.000 0.904 158 L HN -0.016 nan 8.230 nan 0.000 0.435 159 K N -0.998 119.421 120.400 0.031 0.000 2.025 159 K HA -0.125 4.169 4.320 -0.044 0.000 0.207 159 K C 1.908 178.520 176.600 0.020 0.000 1.049 159 K CA 1.944 58.247 56.287 0.027 0.000 0.933 159 K CB -0.340 32.174 32.500 0.023 0.000 0.714 159 K HN 0.334 nan 8.250 nan 0.000 0.438 160 T N 1.148 115.710 114.554 0.014 0.000 2.684 160 T HA -0.183 4.141 4.350 -0.044 0.000 0.267 160 T C 2.024 176.730 174.700 0.009 0.000 1.036 160 T CA 1.469 63.575 62.100 0.009 0.000 1.148 160 T CB -0.353 68.517 68.868 0.004 0.000 0.863 160 T HN 0.334 nan 8.240 nan 0.000 0.436 161 A N 1.549 124.374 122.820 0.008 0.000 1.908 161 A HA 0.092 4.386 4.320 -0.044 0.000 0.218 161 A C 2.668 180.264 177.584 0.021 0.000 1.181 161 A CA 1.964 54.006 52.037 0.008 0.000 0.627 161 A CB -1.170 17.829 19.000 -0.003 0.000 0.818 161 A HN 0.524 nan 8.150 nan 0.000 0.445 162 A N -0.250 122.588 122.820 0.029 0.000 1.933 162 A HA 0.160 4.453 4.320 -0.044 0.000 0.218 162 A C 2.494 180.096 177.584 0.031 0.000 1.175 162 A CA 2.083 54.143 52.037 0.039 0.000 0.628 162 A CB -0.972 18.055 19.000 0.045 0.000 0.814 162 A HN 1.076 nan 8.150 nan 0.000 0.444 163 A N -0.423 122.411 122.820 0.023 0.000 1.902 163 A HA -0.143 4.150 4.320 -0.044 0.000 0.217 163 A C 1.962 179.556 177.584 0.017 0.000 1.181 163 A CA 1.604 53.652 52.037 0.019 0.000 0.623 163 A CB -0.395 18.614 19.000 0.014 0.000 0.818 163 A HN 0.493 nan 8.150 nan 0.000 0.443 164 E N -0.135 120.075 120.200 0.015 0.000 2.106 164 E HA -0.126 4.197 4.350 -0.044 0.000 0.192 164 E C 1.988 178.599 176.600 0.017 0.000 0.984 164 E CA 1.026 57.434 56.400 0.013 0.000 0.806 164 E CB -0.338 29.367 29.700 0.010 0.000 0.750 164 E HN 0.734 nan 8.360 nan 0.000 0.458 165 I N 1.047 121.631 120.570 0.023 0.000 2.226 165 I HA -0.243 3.901 4.170 -0.044 0.000 0.245 165 I C 2.379 178.512 176.117 0.027 0.000 1.100 165 I CA 1.257 62.574 61.300 0.029 0.000 1.374 165 I CB -0.394 37.632 38.000 0.043 0.000 1.057 165 I HN 0.045 nan 8.210 nan 0.000 0.413 166 T N -0.217 114.354 114.554 0.027 0.000 2.746 166 T HA -0.243 4.081 4.350 -0.044 0.000 0.267 166 T C 1.811 176.521 174.700 0.017 0.000 1.039 166 T CA 1.572 63.687 62.100 0.024 0.000 1.142 166 T CB -0.254 68.629 68.868 0.024 0.000 0.866 166 T HN 0.451 nan 8.240 nan 0.000 0.444 167 E N 0.672 120.881 120.200 0.015 0.000 2.208 167 E HA -0.093 4.231 4.350 -0.044 0.000 0.193 167 E C 1.855 178.461 176.600 0.009 0.000 0.988 167 E CA 0.865 57.272 56.400 0.011 0.000 0.828 167 E CB 0.128 29.834 29.700 0.010 0.000 0.763 167 E HN 0.393 nan 8.360 nan 0.000 0.478 168 K N -0.929 119.477 120.400 0.010 0.000 2.365 168 K HA 0.044 4.337 4.320 -0.044 0.000 0.195 168 K C 1.763 178.367 176.600 0.007 0.000 1.079 168 K CA 1.154 57.446 56.287 0.008 0.000 0.979 168 K CB 0.766 33.271 32.500 0.008 0.000 0.929 168 K HN 0.117 nan 8.250 nan 0.000 0.523 169 T N -4.196 110.364 114.554 0.010 0.000 2.958 169 T HA 0.213 4.536 4.350 -0.044 0.000 0.256 169 T C 1.447 176.152 174.700 0.008 0.000 0.983 169 T CA 0.592 62.697 62.100 0.007 0.000 0.924 169 T CB 0.919 69.793 68.868 0.010 0.000 1.136 169 T HN 0.230 nan 8.240 nan 0.000 0.506 170 G N 1.798 110.606 108.800 0.012 0.000 2.212 170 G HA2 -0.114 3.820 3.960 -0.044 0.000 0.266 170 G HA3 -0.114 3.820 3.960 -0.044 0.000 0.266 170 G C 0.493 175.405 174.900 0.021 0.000 0.978 170 G CA 0.128 45.236 45.100 0.014 0.000 0.632 170 G HN 1.302 nan 8.290 nan 0.000 0.537 171 A N -0.132 122.703 122.820 0.024 0.000 2.346 171 A HA 0.688 4.981 4.320 -0.044 0.000 0.252 171 A C 0.796 178.409 177.584 0.049 0.000 1.089 171 A CA 1.116 53.175 52.037 0.036 0.000 0.797 171 A CB 0.323 19.345 19.000 0.036 0.000 1.047 171 A HN 0.723 nan 8.150 nan 0.000 0.494 172 T N 0.761 115.354 114.554 0.066 0.000 2.909 172 T HA 0.409 4.733 4.350 -0.044 0.000 0.289 172 T C 1.706 176.463 174.700 0.095 0.000 1.005 172 T CA 0.361 62.506 62.100 0.075 0.000 1.084 172 T CB 1.440 70.357 68.868 0.082 0.000 0.975 172 T HN 0.851 nan 8.240 nan 0.000 0.509 173 G N 1.546 110.398 108.800 0.087 0.000 2.459 173 G HA2 0.007 3.940 3.960 -0.044 0.000 0.217 173 G HA3 0.007 3.940 3.960 -0.044 0.000 0.217 173 G C 0.200 175.192 174.900 0.153 0.000 1.183 173 G CA 0.737 45.900 45.100 0.105 0.000 0.776 173 G HN 0.512 nan 8.290 nan 0.000 0.552 174 L N -1.688 119.625 121.223 0.150 0.000 2.408 174 L HA 0.637 4.951 4.340 -0.044 0.000 0.268 174 L C -1.592 175.395 176.870 0.194 0.000 0.986 174 L CA -1.551 53.405 54.840 0.194 0.000 0.820 174 L CB 2.174 44.333 42.059 0.166 0.000 1.303 174 L HN 0.206 nan 8.230 nan 0.000 0.411 175 Y N 5.152 125.557 120.300 0.175 0.000 2.383 175 Y HA 0.496 5.020 4.550 -0.042 0.000 0.344 175 Y C -0.814 175.182 175.900 0.160 0.000 0.986 175 Y CA -0.196 57.987 58.100 0.138 0.000 1.175 175 Y CB 1.164 39.698 38.460 0.123 0.000 1.152 175 Y HN 0.665 nan 8.280 nan 0.000 0.511 176 L N 7.950 128.998 121.223 -0.293 0.000 2.264 176 L HA 0.477 4.790 4.340 -0.044 0.000 0.287 176 L C -0.288 176.482 176.870 -0.166 0.000 1.039 176 L CA -0.846 53.970 54.840 -0.041 0.000 0.829 176 L CB 0.260 42.298 42.059 -0.036 0.000 1.211 176 L HN 0.676 nan 8.230 nan 0.000 0.427 177 R N 3.522 124.040 120.500 0.029 0.000 2.421 177 R HA 0.210 4.523 4.340 -0.044 0.000 0.305 177 R C 0.902 177.177 176.300 -0.042 0.000 1.039 177 R CA 0.833 56.870 56.100 -0.104 0.000 1.003 177 R CB 0.898 30.739 30.300 -0.765 0.000 0.959 177 R HN 0.752 nan 8.270 nan 0.000 0.427 178 G N 2.547 111.342 108.800 -0.009 0.000 3.044 178 G HA2 -0.085 3.848 3.960 -0.044 0.000 0.223 178 G HA3 -0.085 3.848 3.960 -0.044 0.000 0.223 178 G C 0.162 175.106 174.900 0.074 0.000 1.123 178 G CA 0.214 45.339 45.100 0.042 0.000 0.765 178 G HN 0.801 nan 8.290 nan 0.000 0.546 179 D N -0.596 119.842 120.400 0.063 0.000 2.433 179 D HA 0.062 4.676 4.640 -0.044 0.000 0.211 179 D C -0.504 175.863 176.300 0.111 0.000 1.114 179 D CA -0.239 53.810 54.000 0.083 0.000 0.837 179 D CB 0.521 41.365 40.800 0.075 0.000 0.984 179 D HN 0.086 nan 8.370 nan 0.000 0.505 180 D N 1.134 121.614 120.400 0.133 0.000 2.549 180 D HA 0.174 4.788 4.640 -0.044 0.000 0.251 180 D C -1.875 174.679 176.300 0.423 0.000 1.153 180 D CA -1.933 52.211 54.000 0.240 0.000 0.861 180 D CB 2.851 43.755 40.800 0.174 0.000 1.207 180 D HN -0.196 nan 8.370 nan 0.000 0.543 181 P HA -0.146 nan 4.420 nan 0.000 0.226 181 P C 1.228 178.942 177.300 0.690 0.000 1.153 181 P CA 0.379 63.788 63.100 0.514 0.000 0.777 181 P CB 0.157 32.171 31.700 0.524 0.000 0.794 182 Y N -0.538 120.050 120.300 0.480 0.000 2.333 182 Y HA -0.097 4.428 4.550 -0.042 0.000 0.290 182 Y C 2.141 178.294 175.900 0.421 0.000 1.144 182 Y CA 0.835 59.165 58.100 0.383 0.000 1.228 182 Y CB -0.772 37.798 38.460 0.182 0.000 0.985 182 Y HN -0.034 nan 8.280 nan 0.000 0.542 183 W N -1.270 120.232 121.300 0.337 0.000 2.825 183 W HA -0.183 4.449 4.660 -0.047 0.000 0.243 183 W C 1.576 178.269 176.519 0.290 0.000 1.293 183 W CA 0.452 57.952 57.345 0.258 0.000 1.403 183 W CB -0.439 29.221 29.460 0.333 0.000 1.134 183 W HN 0.152 nan 8.180 nan 0.000 0.666 184 F N 0.737 120.886 119.950 0.333 0.000 2.325 184 F HA -0.087 4.413 4.527 -0.045 0.000 0.299 184 F C 2.021 177.806 175.800 -0.026 0.000 1.090 184 F CA 1.243 59.362 58.000 0.199 0.000 1.392 184 F CB -0.530 38.532 39.000 0.104 0.000 1.053 184 F HN -0.295 nan 8.300 nan 0.000 0.521 185 L N 0.521 121.630 121.223 -0.190 0.000 2.046 185 L HA -0.141 4.172 4.340 -0.044 0.000 0.208 185 L C -0.403 175.922 176.870 -0.908 0.000 1.077 185 L CA 1.226 55.656 54.840 -0.683 0.000 0.747 185 L CB -2.179 39.521 42.059 -0.597 0.000 0.896 185 L HN 0.076 nan 8.230 nan 0.000 0.432 186 P HA -0.193 nan 4.420 nan 0.000 0.216 186 P C 1.132 178.108 177.300 -0.540 0.000 1.150 186 P CA 1.518 64.320 63.100 -0.497 0.000 0.837 186 P CB -0.049 31.314 31.700 -0.561 0.000 0.786 187 Y N -1.309 118.776 120.300 -0.358 0.000 2.220 187 Y HA -0.079 4.444 4.550 -0.044 0.000 0.291 187 Y C 2.273 177.890 175.900 -0.470 0.000 1.129 187 Y CA 0.577 58.468 58.100 -0.349 0.000 1.161 187 Y CB -1.411 36.849 38.460 -0.332 0.000 0.997 187 Y HN -0.135 nan 8.280 nan 0.000 0.522 188 L N -0.853 119.970 121.223 -0.668 0.000 1.989 188 L HA -0.252 4.061 4.340 -0.044 0.000 0.211 188 L C 1.982 178.704 176.870 -0.246 0.000 1.071 188 L CA 1.891 56.368 54.840 -0.605 0.000 0.749 188 L CB -1.038 40.537 42.059 -0.807 0.000 0.890 188 L HN 0.158 nan 8.230 nan 0.000 0.431 189 Y N 0.089 120.260 120.300 -0.215 0.000 2.224 189 Y HA -0.046 4.477 4.550 -0.045 0.000 0.289 189 Y C 2.570 178.398 175.900 -0.120 0.000 1.146 189 Y CA 0.837 58.850 58.100 -0.145 0.000 1.182 189 Y CB -1.654 36.719 38.460 -0.145 0.000 0.983 189 Y HN 0.266 nan 8.280 nan 0.000 0.524 190 G N -0.393 108.411 108.800 0.007 0.000 2.471 190 G HA2 -0.143 3.790 3.960 -0.044 0.000 0.219 190 G HA3 -0.143 3.790 3.960 -0.044 0.000 0.219 190 G C 1.370 176.270 174.900 -0.001 0.000 1.125 190 G CA 0.569 45.664 45.100 -0.008 0.000 0.775 190 G HN 0.238 nan 8.290 nan 0.000 0.548 191 E N 0.125 120.316 120.200 -0.015 0.000 2.479 191 E HA 0.181 4.505 4.350 -0.044 0.000 0.193 191 E C 1.639 178.241 176.600 0.004 0.000 1.049 191 E CA 0.440 56.836 56.400 -0.007 0.000 0.870 191 E CB 0.045 29.733 29.700 -0.020 0.000 0.944 191 E HN 0.406 nan 8.360 nan 0.000 0.492 192 G N 0.595 109.404 108.800 0.016 0.000 2.130 192 G HA2 -0.189 3.745 3.960 -0.044 0.000 0.216 192 G HA3 -0.189 3.745 3.960 -0.044 0.000 0.216 192 G C 0.499 175.421 174.900 0.037 0.000 0.999 192 G CA 0.008 45.122 45.100 0.023 0.000 0.686 192 G HN 0.523 nan 8.290 nan 0.000 0.515 193 G N -1.471 107.361 108.800 0.052 0.000 2.735 193 G HA2 0.724 4.657 3.960 -0.044 0.000 0.301 193 G HA3 0.724 4.657 3.960 -0.044 0.000 0.301 193 G C -1.287 173.701 174.900 0.146 0.000 1.279 193 G CA 0.310 45.449 45.100 0.065 0.000 1.019 193 G HN 0.396 nan 8.290 nan 0.000 0.497 194 D N -1.858 118.621 120.400 0.132 0.000 2.671 194 D HA 0.181 4.794 4.640 -0.044 0.000 0.273 194 D C 1.303 177.696 176.300 0.154 0.000 1.264 194 D CA -0.674 53.442 54.000 0.193 0.000 0.788 194 D CB 1.488 42.381 40.800 0.154 0.000 1.324 194 D HN 0.142 nan 8.370 nan 0.000 0.424 195 L N 0.032 121.354 121.223 0.166 0.000 2.005 195 L HA 0.055 4.368 4.340 -0.044 0.000 0.207 195 L C 1.111 178.100 176.870 0.199 0.000 1.072 195 L CA 1.004 55.969 54.840 0.208 0.000 0.744 195 L CB -0.353 41.780 42.059 0.123 0.000 0.895 195 L HN 0.381 nan 8.230 nan 0.000 0.433 196 V N -4.770 115.218 119.914 0.123 0.000 3.114 196 V HA 0.459 4.552 4.120 -0.044 0.000 0.308 196 V C -1.429 174.747 176.094 0.137 0.000 1.168 196 V CA -1.111 61.284 62.300 0.159 0.000 1.015 196 V CB 2.376 34.295 31.823 0.160 0.000 1.050 196 V HN -0.023 nan 8.190 nan 0.000 0.433 197 D N 1.562 122.053 120.400 0.151 0.000 2.428 197 D HA 0.253 4.866 4.640 -0.044 0.000 0.221 197 D C 0.769 177.121 176.300 0.086 0.000 1.123 197 D CA 0.208 54.259 54.000 0.084 0.000 0.869 197 D CB 1.665 42.494 40.800 0.048 0.000 1.032 197 D HN 0.875 nan 8.370 nan 0.000 0.506 198 E N 3.221 123.468 120.200 0.078 0.000 2.051 198 E HA -0.206 4.117 4.350 -0.044 0.000 0.192 198 E C 1.202 177.786 176.600 -0.027 0.000 0.991 198 E CA 1.080 57.527 56.400 0.078 0.000 0.799 198 E CB 0.333 30.067 29.700 0.057 0.000 0.748 198 E HN 0.401 nan 8.360 nan 0.000 0.449 199 K N 0.185 120.570 120.400 -0.025 0.000 2.103 199 K HA -0.097 4.197 4.320 -0.044 0.000 0.207 199 K C 1.503 178.056 176.600 -0.078 0.000 1.048 199 K CA 1.314 57.576 56.287 -0.042 0.000 0.930 199 K CB -0.033 32.452 32.500 -0.026 0.000 0.716 199 K HN 0.094 nan 8.250 nan 0.000 0.444 200 N N 0.679 119.326 118.700 -0.089 0.000 2.236 200 N HA 0.049 4.762 4.740 -0.044 0.000 0.196 200 N C -0.787 174.603 175.510 -0.201 0.000 1.114 200 N CA 0.127 53.113 53.050 -0.107 0.000 0.859 200 N CB 0.632 39.085 38.487 -0.056 0.000 0.982 200 N HN 0.074 nan 8.380 nan 0.000 0.493 201 K N 0.921 121.097 120.400 -0.373 0.000 3.490 201 K HA -0.136 4.158 4.320 -0.044 0.000 0.273 201 K C -0.819 175.481 176.600 -0.501 0.000 0.916 201 K CA 0.591 56.318 56.287 -0.933 0.000 0.718 201 K CB -1.586 30.369 32.500 -0.909 0.000 1.477 201 K HN 0.089 nan 8.250 nan 0.000 0.452 202 T N 0.352 114.851 114.554 -0.092 0.000 2.841 202 T HA 0.311 4.634 4.350 -0.044 0.000 0.285 202 T C 0.038 174.901 174.700 0.273 0.000 0.991 202 T CA -0.725 61.438 62.100 0.105 0.000 0.966 202 T CB 1.973 70.867 68.868 0.044 0.000 0.962 202 T HN 0.020 nan 8.240 nan 0.000 0.438 203 V N 4.084 124.172 119.914 0.290 0.000 2.572 203 V HA 0.229 4.322 4.120 -0.044 0.000 0.291 203 V C 1.548 177.743 176.094 0.169 0.000 1.039 203 V CA 0.466 62.916 62.300 0.251 0.000 1.055 203 V CB 0.931 32.892 31.823 0.230 0.000 0.969 203 V HN 1.181 nan 8.190 nan 0.000 0.482 204 T N 0.524 115.176 114.554 0.164 0.000 3.004 204 T HA 0.037 4.361 4.350 -0.044 0.000 0.266 204 T C 1.373 176.135 174.700 0.104 0.000 0.986 204 T CA 0.545 62.714 62.100 0.115 0.000 0.902 204 T CB 0.557 69.486 68.868 0.102 0.000 1.118 204 T HN 0.295 nan 8.240 nan 0.000 0.522 205 V N 3.623 123.607 119.914 0.116 0.000 2.720 205 V HA -0.091 4.002 4.120 -0.044 0.000 0.256 205 V C 1.617 177.750 176.094 0.065 0.000 1.082 205 V CA 2.327 64.678 62.300 0.085 0.000 1.101 205 V CB -0.458 31.369 31.823 0.008 0.000 0.693 205 V HN 0.734 nan 8.190 nan 0.000 0.479 206 D N -1.765 118.660 120.400 0.041 0.000 2.340 206 D HA 0.063 4.677 4.640 -0.044 0.000 0.217 206 D C 0.356 176.689 176.300 0.055 0.000 1.081 206 D CA -0.323 53.704 54.000 0.045 0.000 0.842 206 D CB -0.368 40.438 40.800 0.011 0.000 0.934 206 D HN 0.351 nan 8.370 nan 0.000 0.511 207 D N 1.063 121.499 120.400 0.060 0.000 2.354 207 D HA -0.060 4.554 4.640 -0.044 0.000 0.238 207 D C 1.374 177.709 176.300 0.059 0.000 1.250 207 D CA -0.035 53.997 54.000 0.054 0.000 0.911 207 D CB 0.757 41.588 40.800 0.052 0.000 1.163 207 D HN -0.036 nan 8.370 nan 0.000 0.456 208 E N 0.583 120.812 120.200 0.049 0.000 2.209 208 E HA -0.162 4.162 4.350 -0.044 0.000 0.196 208 E C 1.655 178.288 176.600 0.054 0.000 0.993 208 E CA 1.450 57.880 56.400 0.050 0.000 0.819 208 E CB -0.284 29.438 29.700 0.038 0.000 0.745 208 E HN 0.457 nan 8.360 nan 0.000 0.477 209 A N 0.058 122.904 122.820 0.044 0.000 1.940 209 A HA -0.094 4.200 4.320 -0.044 0.000 0.219 209 A C 2.432 180.036 177.584 0.033 0.000 1.176 209 A CA 1.796 53.851 52.037 0.029 0.000 0.631 209 A CB -1.246 17.765 19.000 0.019 0.000 0.814 209 A HN 0.415 nan 8.150 nan 0.000 0.446 210 G N -0.656 108.189 108.800 0.075 0.000 2.402 210 G HA2 -0.063 3.870 3.960 -0.044 0.000 0.216 210 G HA3 -0.063 3.870 3.960 -0.044 0.000 0.216 210 G C 1.497 176.544 174.900 0.244 0.000 1.162 210 G CA 1.144 46.333 45.100 0.148 0.000 0.777 210 G HN 0.316 nan 8.290 nan 0.000 0.539 211 V N 0.781 120.815 119.914 0.201 0.000 2.287 211 V HA -0.210 3.884 4.120 -0.044 0.000 0.248 211 V C 2.916 179.115 176.094 0.175 0.000 1.053 211 V CA 2.116 64.540 62.300 0.207 0.000 1.027 211 V CB -0.530 31.363 31.823 0.117 0.000 0.646 211 V HN 0.305 nan 8.190 nan 0.000 0.447 212 R N -0.032 120.531 120.500 0.105 0.000 2.081 212 R HA -0.139 4.174 4.340 -0.044 0.000 0.235 212 R C 2.450 178.789 176.300 0.064 0.000 1.131 212 R CA 1.507 57.649 56.100 0.070 0.000 0.960 212 R CB -0.623 29.701 30.300 0.040 0.000 0.856 212 R HN 0.553 nan 8.270 nan 0.000 0.436 213 A N 0.385 123.223 122.820 0.030 0.000 1.877 213 A HA -0.184 4.110 4.320 -0.044 0.000 0.216 213 A C 1.824 179.458 177.584 0.083 0.000 1.186 213 A CA 1.219 53.221 52.037 -0.058 0.000 0.620 213 A CB -0.709 18.059 19.000 -0.387 0.000 0.822 213 A HN 0.297 nan 8.150 nan 0.000 0.443 214 Y N -0.419 120.055 120.300 0.290 0.000 2.224 214 Y HA -0.172 4.351 4.550 -0.044 0.000 0.289 214 Y C 2.562 178.504 175.900 0.069 0.000 1.146 214 Y CA 1.736 59.964 58.100 0.213 0.000 1.182 214 Y CB -0.377 38.158 38.460 0.125 0.000 0.983 214 Y HN 0.312 nan 8.280 nan 0.000 0.524 215 R N -0.171 120.447 120.500 0.197 0.000 2.092 215 R HA -0.118 4.196 4.340 -0.044 0.000 0.231 215 R C 2.030 178.351 176.300 0.034 0.000 1.119 215 R CA 1.312 57.468 56.100 0.093 0.000 0.970 215 R CB -0.399 29.946 30.300 0.074 0.000 0.864 215 R HN 0.192 nan 8.270 nan 0.000 0.440 216 V N 2.281 122.199 119.914 0.007 0.000 2.343 216 V HA -0.267 3.826 4.120 -0.044 0.000 0.247 216 V C 2.310 178.315 176.094 -0.148 0.000 1.051 216 V CA 2.075 64.343 62.300 -0.055 0.000 1.036 216 V CB -0.497 31.295 31.823 -0.051 0.000 0.654 216 V HN 0.508 nan 8.190 nan 0.000 0.451 217 I N -0.970 119.470 120.570 -0.216 0.000 2.226 217 I HA -0.201 3.943 4.170 -0.044 0.000 0.245 217 I C 2.466 178.521 176.117 -0.103 0.000 1.100 217 I CA 2.053 63.189 61.300 -0.274 0.000 1.374 217 I CB -0.552 37.306 38.000 -0.237 0.000 1.057 217 I HN 0.168 nan 8.210 nan 0.000 0.413 218 K N 1.781 122.166 120.400 -0.024 0.000 2.057 218 K HA -0.258 4.036 4.320 -0.044 0.000 0.207 218 K C 1.732 178.320 176.600 -0.020 0.000 1.049 218 K CA 2.253 58.535 56.287 -0.008 0.000 0.931 218 K CB -0.668 31.843 32.500 0.018 0.000 0.714 218 K HN 0.571 nan 8.250 nan 0.000 0.440 219 D N -0.435 119.953 120.400 -0.020 0.000 2.144 219 D HA -0.131 4.483 4.640 -0.044 0.000 0.199 219 D C 1.828 178.115 176.300 -0.021 0.000 0.984 219 D CA 1.159 55.150 54.000 -0.015 0.000 0.834 219 D CB 0.010 40.806 40.800 -0.008 0.000 0.955 219 D HN 0.252 nan 8.370 nan 0.000 0.465 220 L N -0.409 120.788 121.223 -0.043 0.000 2.046 220 L HA -0.141 4.173 4.340 -0.044 0.000 0.208 220 L C 2.450 179.304 176.870 -0.025 0.000 1.077 220 L CA 0.632 55.454 54.840 -0.031 0.000 0.747 220 L CB -0.253 41.775 42.059 -0.052 0.000 0.896 220 L HN 0.093 nan 8.230 nan 0.000 0.432 221 V N -0.782 119.110 119.914 -0.037 0.000 2.346 221 V HA -0.213 3.880 4.120 -0.044 0.000 0.244 221 V C 2.007 178.089 176.094 -0.019 0.000 1.037 221 V CA 1.584 63.864 62.300 -0.034 0.000 1.029 221 V CB -0.458 31.338 31.823 -0.044 0.000 0.663 221 V HN 0.372 nan 8.190 nan 0.000 0.454 222 D N 0.859 121.250 120.400 -0.015 0.000 2.144 222 D HA -0.128 4.486 4.640 -0.044 0.000 0.199 222 D C 2.324 178.623 176.300 -0.003 0.000 0.984 222 D CA 1.823 55.818 54.000 -0.007 0.000 0.834 222 D CB -0.244 40.553 40.800 -0.005 0.000 0.955 222 D HN 0.599 nan 8.370 nan 0.000 0.465 223 S N -0.210 115.488 115.700 -0.002 0.000 2.607 223 S HA -0.013 4.431 4.470 -0.044 0.000 0.224 223 S C 0.849 175.453 174.600 0.006 0.000 0.969 223 S CA 0.132 58.334 58.200 0.003 0.000 0.927 223 S CB -0.129 63.074 63.200 0.005 0.000 0.772 223 S HN 0.232 nan 8.310 nan 0.000 0.533 224 K N -0.704 119.699 120.400 0.004 0.000 3.446 224 K HA -0.220 4.074 4.320 -0.044 0.000 0.312 224 K C 1.166 177.776 176.600 0.017 0.000 1.329 224 K CA 0.614 56.907 56.287 0.009 0.000 0.935 224 K CB -2.334 30.173 32.500 0.012 0.000 1.281 224 K HN 0.536 nan 8.250 nan 0.000 0.457 225 A N 0.601 123.432 122.820 0.017 0.000 2.015 225 A HA 0.253 4.546 4.320 -0.044 0.000 0.219 225 A C 0.985 178.591 177.584 0.037 0.000 1.163 225 A CA 1.555 53.610 52.037 0.030 0.000 0.646 225 A CB 0.026 19.044 19.000 0.031 0.000 0.806 225 A HN 0.572 nan 8.150 nan 0.000 0.448 226 A N -0.832 121.998 122.820 0.016 0.000 2.498 226 A HA 0.689 4.983 4.320 -0.044 0.000 0.298 226 A C -0.394 177.166 177.584 -0.040 0.000 1.075 226 A CA -0.514 51.523 52.037 0.000 0.000 0.714 226 A CB 0.832 19.825 19.000 -0.012 0.000 1.299 226 A HN 0.773 nan 8.150 nan 0.000 0.407 227 I N -1.563 118.955 120.570 -0.087 0.000 2.910 227 I HA 0.941 5.085 4.170 -0.044 0.000 0.310 227 I C -0.178 175.695 176.117 -0.406 0.000 1.043 227 I CA -0.548 60.667 61.300 -0.142 0.000 1.053 227 I CB 2.226 40.212 38.000 -0.023 0.000 1.242 227 I HN 0.605 nan 8.210 nan 0.000 0.452 228 T N 0.722 115.085 114.554 -0.319 0.000 2.762 228 T HA 0.423 4.747 4.350 -0.044 0.000 0.301 228 T C -1.957 172.679 174.700 -0.107 0.000 1.299 228 T CA -0.488 61.372 62.100 -0.399 0.000 1.005 228 T CB 1.915 70.641 68.868 -0.237 0.000 1.377 228 T HN 0.846 nan 8.240 nan 0.000 0.504 229 D N 0.441 120.841 120.400 0.000 0.000 2.756 229 D HA 0.499 5.112 4.640 -0.044 0.000 0.226 229 D C 0.200 176.539 176.300 0.064 0.000 1.186 229 D CA -0.510 53.538 54.000 0.079 0.000 0.845 229 D CB 2.145 43.041 40.800 0.160 0.000 1.610 229 D HN 0.594 nan 8.370 nan 0.000 0.465 230 A N 0.841 123.691 122.820 0.050 0.000 2.169 230 A HA 0.131 4.424 4.320 -0.044 0.000 0.212 230 A C 0.792 178.410 177.584 0.056 0.000 1.153 230 A CA 0.793 52.858 52.037 0.046 0.000 0.756 230 A CB 0.015 19.035 19.000 0.033 0.000 0.813 230 A HN 0.455 nan 8.150 nan 0.000 0.471 231 S N -2.465 113.274 115.700 0.065 0.000 2.651 231 S HA 0.496 4.940 4.470 -0.044 0.000 0.279 231 S C -0.398 174.250 174.600 0.080 0.000 1.148 231 S CA 0.170 58.410 58.200 0.066 0.000 0.837 231 S CB 1.411 64.643 63.200 0.053 0.000 1.138 231 S HN 0.205 nan 8.310 nan 0.000 0.478 232 D N -0.168 120.282 120.400 0.083 0.000 2.708 232 D HA -0.121 4.492 4.640 -0.044 0.000 0.236 232 D C 1.136 177.495 176.300 0.098 0.000 1.146 232 D CA 1.327 55.382 54.000 0.092 0.000 0.662 232 D CB -1.249 39.593 40.800 0.070 0.000 1.059 232 D HN 0.866 nan 8.370 nan 0.000 0.428 233 G N -0.051 108.817 108.800 0.114 0.000 2.408 233 G HA2 -0.256 3.677 3.960 -0.044 0.000 0.217 233 G HA3 -0.256 3.677 3.960 -0.044 0.000 0.217 233 G C 1.424 176.358 174.900 0.056 0.000 1.150 233 G CA 0.898 46.061 45.100 0.104 0.000 0.776 233 G HN 0.561 nan 8.290 nan 0.000 0.542 234 W N 1.605 122.881 121.300 -0.041 0.000 2.354 234 W HA -0.114 4.520 4.660 -0.043 0.000 0.315 234 W C 1.979 178.466 176.519 -0.054 0.000 1.206 234 W CA 1.262 58.588 57.345 -0.032 0.000 1.290 234 W CB -0.256 29.225 29.460 0.035 0.000 1.152 234 W HN 0.148 nan 8.180 nan 0.000 0.489 235 N N 0.838 119.511 118.700 -0.046 0.000 2.120 235 N HA -0.195 4.518 4.740 -0.044 0.000 0.188 235 N C 1.303 176.663 175.510 -0.249 0.000 1.024 235 N CA 1.915 54.865 53.050 -0.165 0.000 0.852 235 N CB -1.015 37.486 38.487 0.022 0.000 1.003 235 N HN 0.412 nan 8.380 nan 0.000 0.424 236 N N 0.590 119.171 118.700 -0.199 0.000 2.166 236 N HA -0.086 4.628 4.740 -0.044 0.000 0.186 236 N C 1.876 176.983 175.510 -0.673 0.000 1.019 236 N CA 0.807 53.702 53.050 -0.259 0.000 0.856 236 N CB -0.049 38.405 38.487 -0.055 0.000 0.993 236 N HN 0.211 nan 8.380 nan 0.000 0.426 237 M N 0.619 119.668 119.600 -0.918 0.000 2.086 237 M HA -0.185 4.269 4.480 -0.044 0.000 0.261 237 M C 1.716 177.622 176.300 -0.658 0.000 1.067 237 M CA 1.441 56.011 55.300 -1.217 0.000 1.116 237 M CB 0.145 32.320 32.600 -0.707 0.000 1.348 237 M HN 0.077 nan 8.290 nan 0.000 0.407 238 Q N 0.468 119.881 119.800 -0.645 0.000 2.119 238 Q HA -0.100 4.213 4.340 -0.044 0.000 0.201 238 Q C 1.733 177.583 176.000 -0.250 0.000 0.972 238 Q CA 1.356 56.858 55.803 -0.503 0.000 0.847 238 Q CB -0.735 27.575 28.738 -0.713 0.000 0.903 238 Q HN 0.610 nan 8.270 nan 0.000 0.433 239 N N 0.771 119.320 118.700 -0.253 0.000 2.188 239 N HA -0.082 4.632 4.740 -0.044 0.000 0.184 239 N C 1.609 177.070 175.510 -0.082 0.000 1.018 239 N CA 1.329 54.301 53.050 -0.129 0.000 0.858 239 N CB -0.226 38.195 38.487 -0.111 0.000 0.989 239 N HN 0.235 nan 8.380 nan 0.000 0.426 240 A N 0.072 122.814 122.820 -0.131 0.000 1.929 240 A HA -0.058 4.236 4.320 -0.044 0.000 0.216 240 A C 2.084 179.708 177.584 0.067 0.000 1.176 240 A CA 0.693 52.716 52.037 -0.022 0.000 0.628 240 A CB -0.776 18.222 19.000 -0.003 0.000 0.816 240 A HN 0.255 nan 8.150 nan 0.000 0.444 241 F N 0.596 120.494 119.950 -0.087 0.000 2.113 241 F HA -0.058 4.442 4.527 -0.045 0.000 0.297 241 F C 2.110 177.980 175.800 0.117 0.000 1.103 241 F CA 1.982 59.980 58.000 -0.003 0.000 1.248 241 F CB -0.070 38.862 39.000 -0.114 0.000 0.999 241 F HN 0.085 nan 8.300 nan 0.000 0.475 242 K N -0.322 120.165 120.400 0.145 0.000 2.217 242 K HA -0.088 4.206 4.320 -0.044 0.000 0.202 242 K C 2.010 178.639 176.600 0.048 0.000 1.051 242 K CA 1.323 57.714 56.287 0.174 0.000 0.952 242 K CB -0.242 32.334 32.500 0.126 0.000 0.736 242 K HN 0.339 nan 8.250 nan 0.000 0.453 243 S N -0.668 115.034 115.700 0.003 0.000 2.558 243 S HA 0.098 4.542 4.470 -0.044 0.000 0.217 243 S C 1.391 175.962 174.600 -0.048 0.000 0.975 243 S CA 0.323 58.508 58.200 -0.024 0.000 0.912 243 S CB 0.276 63.467 63.200 -0.014 0.000 0.776 243 S HN 0.393 nan 8.310 nan 0.000 0.526 244 G N 1.892 110.652 108.800 -0.067 0.000 2.143 244 G HA2 -0.352 3.582 3.960 -0.044 0.000 0.248 244 G HA3 -0.352 3.582 3.960 -0.044 0.000 0.248 244 G C 0.642 175.529 174.900 -0.022 0.000 0.991 244 G CA 0.584 45.636 45.100 -0.080 0.000 0.689 244 G HN 0.585 nan 8.290 nan 0.000 0.522 245 K N -0.151 120.255 120.400 0.011 0.000 2.148 245 K HA 0.208 4.501 4.320 -0.044 0.000 0.204 245 K C 1.365 178.015 176.600 0.083 0.000 1.050 245 K CA 1.652 57.967 56.287 0.047 0.000 0.942 245 K CB -0.088 32.451 32.500 0.064 0.000 0.724 245 K HN 0.990 nan 8.250 nan 0.000 0.446 246 V N -3.968 116.013 119.914 0.111 0.000 2.960 246 V HA 0.632 4.726 4.120 -0.044 0.000 0.315 246 V C 0.364 176.542 176.094 0.141 0.000 1.087 246 V CA -0.376 62.024 62.300 0.167 0.000 0.982 246 V CB 1.593 33.589 31.823 0.288 0.000 1.039 246 V HN -0.027 nan 8.190 nan 0.000 0.437 247 A N 2.950 125.877 122.820 0.177 0.000 2.147 247 A HA 0.603 4.897 4.320 -0.044 0.000 0.211 247 A C 0.761 178.581 177.584 0.393 0.000 1.160 247 A CA 0.509 52.659 52.037 0.190 0.000 0.781 247 A CB -0.201 18.892 19.000 0.156 0.000 0.842 247 A HN 0.860 nan 8.150 nan 0.000 0.475 248 M N -0.453 119.426 119.600 0.465 0.000 2.531 248 M HA 0.602 5.056 4.480 -0.044 0.000 0.286 248 M C -0.912 175.652 176.300 0.440 0.000 1.232 248 M CA -0.345 55.255 55.300 0.500 0.000 0.877 248 M CB 2.440 35.227 32.600 0.311 0.000 1.726 248 M HN 0.412 nan 8.290 nan 0.000 0.463 249 M N 0.114 119.870 119.600 0.261 0.000 2.569 249 M HA 0.776 5.229 4.480 -0.044 0.000 0.279 249 M C -1.841 174.601 176.300 0.238 0.000 1.253 249 M CA -1.010 54.424 55.300 0.223 0.000 0.867 249 M CB 2.065 34.684 32.600 0.032 0.000 1.727 249 M HN 0.345 nan 8.290 nan 0.000 0.467 250 V N 2.641 122.783 119.914 0.379 0.000 2.439 250 V HA 0.617 4.711 4.120 -0.044 0.000 0.282 250 V C -0.319 176.080 176.094 0.508 0.000 1.039 250 V CA -0.124 62.379 62.300 0.338 0.000 0.913 250 V CB 1.149 33.113 31.823 0.235 0.000 0.983 250 V HN 0.911 nan 8.190 nan 0.000 0.460 251 N N 2.004 120.922 118.700 0.364 0.000 3.308 251 N HA 0.626 5.340 4.740 -0.044 0.000 0.276 251 N C -0.378 175.198 175.510 0.110 0.000 1.533 251 N CA 0.215 53.483 53.050 0.364 0.000 0.878 251 N CB 2.255 40.873 38.487 0.218 0.000 1.566 251 N HN 0.717 nan 8.380 nan 0.000 0.546 252 G N -0.407 107.997 108.800 -0.660 0.000 3.140 252 G HA2 0.510 4.444 3.960 -0.044 0.000 0.271 252 G HA3 0.510 4.444 3.960 -0.044 0.000 0.271 252 G C -2.127 172.184 174.900 -0.982 0.000 1.370 252 G CA -0.960 43.476 45.100 -1.107 0.000 1.014 252 G HN 0.347 nan 8.290 nan 0.000 0.541 253 P HA -0.067 nan 4.420 nan 0.000 0.219 253 P C 1.328 178.470 177.300 -0.264 0.000 1.146 253 P CA 1.314 64.065 63.100 -0.581 0.000 0.808 253 P CB -0.027 31.334 31.700 -0.566 0.000 0.779 254 W N -0.516 120.775 121.300 -0.015 0.000 2.632 254 W HA 0.170 4.802 4.660 -0.048 0.000 0.248 254 W C 1.503 178.076 176.519 0.090 0.000 1.259 254 W CA 0.696 58.043 57.345 0.003 0.000 1.288 254 W CB -1.586 27.840 29.460 -0.058 0.000 1.136 254 W HN -0.120 nan 8.180 nan 0.000 0.640 255 A N 0.409 123.075 122.820 -0.257 0.000 2.220 255 A HA 0.159 4.453 4.320 -0.044 0.000 0.211 255 A C 1.851 179.306 177.584 -0.215 0.000 1.176 255 A CA 0.427 52.414 52.037 -0.084 0.000 0.834 255 A CB -0.509 18.295 19.000 -0.327 0.000 0.868 255 A HN 0.383 nan 8.150 nan 0.000 0.488 256 I N -0.048 120.395 120.570 -0.212 0.000 2.099 256 I HA -0.228 3.916 4.170 -0.044 0.000 0.239 256 I C 2.353 178.420 176.117 -0.083 0.000 1.066 256 I CA 1.331 62.529 61.300 -0.170 0.000 1.324 256 I CB -0.192 37.794 38.000 -0.024 0.000 1.037 256 I HN 0.250 nan 8.210 nan 0.000 0.401 257 E N 0.354 120.542 120.200 -0.019 0.000 2.150 257 E HA -0.249 4.075 4.350 -0.044 0.000 0.193 257 E C 1.655 178.270 176.600 0.025 0.000 0.985 257 E CA 1.292 57.699 56.400 0.010 0.000 0.814 257 E CB -0.395 29.316 29.700 0.019 0.000 0.752 257 E HN 0.491 nan 8.360 nan 0.000 0.466 258 D N 0.182 120.609 120.400 0.046 0.000 2.097 258 D HA -0.130 4.484 4.640 -0.044 0.000 0.195 258 D C 1.950 178.255 176.300 0.009 0.000 0.989 258 D CA 1.067 55.109 54.000 0.069 0.000 0.827 258 D CB 0.211 41.117 40.800 0.177 0.000 0.966 258 D HN -0.075 nan 8.370 nan 0.000 0.456 259 V N 0.331 120.198 119.914 -0.078 0.000 2.343 259 V HA -0.212 3.882 4.120 -0.044 0.000 0.247 259 V C 2.183 178.308 176.094 0.052 0.000 1.051 259 V CA 1.755 63.999 62.300 -0.093 0.000 1.036 259 V CB -0.419 31.201 31.823 -0.339 0.000 0.654 259 V HN 0.217 nan 8.190 nan 0.000 0.451 260 K N 0.370 120.793 120.400 0.038 0.000 2.442 260 K HA -0.010 4.283 4.320 -0.044 0.000 0.198 260 K C 2.056 178.712 176.600 0.094 0.000 1.042 260 K CA 1.039 57.387 56.287 0.102 0.000 0.958 260 K CB -0.304 32.235 32.500 0.066 0.000 0.766 260 K HN 0.490 nan 8.250 nan 0.000 0.474 261 A N 1.507 124.371 122.820 0.074 0.000 2.121 261 A HA 0.023 4.316 4.320 -0.044 0.000 0.218 261 A C 1.262 178.888 177.584 0.070 0.000 1.154 261 A CA 0.852 52.926 52.037 0.062 0.000 0.679 261 A CB -0.379 18.653 19.000 0.053 0.000 0.795 261 A HN 0.298 nan 8.150 nan 0.000 0.458 262 G N -2.203 106.663 108.800 0.110 0.000 2.415 262 G HA2 0.451 4.385 3.960 -0.044 0.000 0.269 262 G HA3 0.451 4.385 3.960 -0.044 0.000 0.269 262 G C 1.046 175.981 174.900 0.059 0.000 1.209 262 G CA 0.103 45.266 45.100 0.105 0.000 0.835 262 G HN 0.539 nan 8.290 nan 0.000 0.534 263 A N 2.140 124.960 122.820 -0.001 0.000 1.986 263 A HA -0.149 4.145 4.320 -0.044 0.000 0.220 263 A C 2.277 179.779 177.584 -0.136 0.000 1.171 263 A CA 1.677 53.683 52.037 -0.051 0.000 0.640 263 A CB -0.262 18.704 19.000 -0.057 0.000 0.811 263 A HN 0.642 nan 8.150 nan 0.000 0.451 264 R N -2.485 117.871 120.500 -0.240 0.000 2.236 264 R HA 0.033 4.347 4.340 -0.044 0.000 0.208 264 R C -0.204 175.557 176.300 -0.898 0.000 1.036 264 R CA 0.785 56.531 56.100 -0.590 0.000 1.001 264 R CB -0.030 29.805 30.300 -0.775 0.000 0.896 264 R HN 0.527 nan 8.270 nan 0.000 0.464 265 F N -0.917 119.011 119.950 -0.037 0.000 2.815 265 F HA 0.277 4.777 4.527 -0.045 0.000 0.323 265 F C 0.960 176.757 175.800 -0.005 0.000 1.151 265 F CA -0.589 57.401 58.000 -0.016 0.000 1.191 265 F CB 0.751 39.758 39.000 0.012 0.000 1.069 265 F HN -0.288 nan 8.300 nan 0.000 0.514 266 K N 0.176 120.619 120.400 0.071 0.000 2.002 266 K HA -0.137 4.156 4.320 -0.044 0.000 0.209 266 K C 0.487 177.122 176.600 0.057 0.000 1.048 266 K CA 1.010 57.332 56.287 0.058 0.000 0.930 266 K CB -0.421 32.089 32.500 0.017 0.000 0.714 266 K HN 0.180 nan 8.250 nan 0.000 0.438 267 D N 1.274 121.693 120.400 0.031 0.000 2.389 267 D HA 0.021 4.634 4.640 -0.044 0.000 0.278 267 D C 0.881 177.226 176.300 0.076 0.000 1.398 267 D CA 0.204 54.222 54.000 0.030 0.000 1.090 267 D CB 0.433 41.231 40.800 -0.003 0.000 1.108 267 D HN 0.167 nan 8.370 nan 0.000 0.532 268 A N 3.599 126.467 122.820 0.081 0.000 1.997 268 A HA -0.165 4.128 4.320 -0.044 0.000 0.221 268 A C 2.234 179.878 177.584 0.100 0.000 1.172 268 A CA 1.886 53.983 52.037 0.100 0.000 0.645 268 A CB -0.940 18.102 19.000 0.070 0.000 0.813 268 A HN 0.626 nan 8.150 nan 0.000 0.454 269 G N -0.222 108.620 108.800 0.070 0.000 2.475 269 G HA2 -0.338 3.596 3.960 -0.044 0.000 0.220 269 G HA3 -0.338 3.596 3.960 -0.044 0.000 0.220 269 G C 1.356 176.296 174.900 0.066 0.000 1.125 269 G CA 1.327 46.460 45.100 0.056 0.000 0.755 269 G HN 0.637 nan 8.290 nan 0.000 0.565 270 N N -0.674 118.086 118.700 0.100 0.000 2.461 270 N HA 0.044 4.758 4.740 -0.044 0.000 0.188 270 N C 0.327 176.006 175.510 0.282 0.000 1.134 270 N CA -0.188 52.933 53.050 0.118 0.000 0.878 270 N CB -0.097 38.372 38.487 -0.030 0.000 0.972 270 N HN 0.215 nan 8.380 nan 0.000 0.456 271 L N 0.932 122.314 121.223 0.266 0.000 2.259 271 L HA 0.573 4.887 4.340 -0.044 0.000 0.288 271 L C 0.391 177.195 176.870 -0.110 0.000 1.051 271 L CA -0.585 54.350 54.840 0.158 0.000 0.824 271 L CB 0.497 42.617 42.059 0.102 0.000 1.206 271 L HN -0.000 nan 8.230 nan 0.000 0.429 272 G N 3.543 112.052 108.800 -0.485 0.000 2.451 272 G HA2 0.582 4.516 3.960 -0.044 0.000 0.303 272 G HA3 0.582 4.516 3.960 -0.044 0.000 0.303 272 G C -1.438 172.953 174.900 -0.847 0.000 1.166 272 G CA -0.418 44.038 45.100 -1.073 0.000 0.884 272 G HN 0.607 nan 8.290 nan 0.000 0.514 273 V N -0.042 119.486 119.914 -0.644 0.000 2.932 273 V HA 0.878 4.972 4.120 -0.044 0.000 0.307 273 V C -0.510 175.049 176.094 -0.893 0.000 1.147 273 V CA 0.176 61.979 62.300 -0.828 0.000 0.951 273 V CB 1.690 32.822 31.823 -1.152 0.000 1.031 273 V HN 1.636 nan 8.190 nan 0.000 0.426 274 A N 6.316 128.590 122.820 -0.910 0.000 2.588 274 A HA 1.024 5.318 4.320 -0.044 0.000 0.290 274 A C -3.249 174.106 177.584 -0.382 0.000 1.136 274 A CA -1.506 50.177 52.037 -0.591 0.000 0.681 274 A CB 2.067 20.957 19.000 -0.184 0.000 1.282 274 A HN 0.617 nan 8.150 nan 0.000 0.421 275 P HA 0.323 nan 4.420 nan 0.000 0.272 275 P C 0.182 177.449 177.300 -0.056 0.000 1.223 275 P CA -0.130 63.007 63.100 0.061 0.000 0.784 275 P CB 0.401 32.131 31.700 0.049 0.000 0.923 276 V N 0.368 120.240 119.914 -0.070 0.000 2.928 276 V HA 0.149 4.242 4.120 -0.044 0.000 0.307 276 V C -2.093 173.946 176.094 -0.093 0.000 1.105 276 V CA -1.244 60.991 62.300 -0.108 0.000 1.223 276 V CB -1.024 30.700 31.823 -0.164 0.000 0.930 276 V HN 0.465 nan 8.190 nan 0.000 0.499 277 P HA 0.310 nan 4.420 nan 0.000 0.271 277 P C -0.083 177.182 177.300 -0.059 0.000 1.218 277 P CA 0.072 63.139 63.100 -0.055 0.000 0.780 277 P CB 0.719 32.409 31.700 -0.017 0.000 0.901 278 A N 2.838 125.637 122.820 -0.036 0.000 2.466 278 A HA 0.479 4.773 4.320 -0.044 0.000 0.238 278 A C 1.022 178.603 177.584 -0.006 0.000 1.074 278 A CA 0.583 52.605 52.037 -0.025 0.000 0.774 278 A CB -0.538 18.451 19.000 -0.019 0.000 1.015 278 A HN 0.646 nan 8.150 nan 0.000 0.498 279 G N -0.685 108.116 108.800 0.000 0.000 2.782 279 G HA2 0.400 4.334 3.960 -0.044 0.000 0.201 279 G HA3 0.400 4.334 3.960 -0.044 0.000 0.201 279 G C 1.181 176.090 174.900 0.015 0.000 1.374 279 G CA 0.494 45.608 45.100 0.023 0.000 1.039 279 G HN 1.374 nan 8.290 nan 0.000 0.576 280 S N -1.395 114.316 115.700 0.017 0.000 2.481 280 S HA 0.207 4.650 4.470 -0.044 0.000 0.231 280 S C 1.818 176.422 174.600 0.007 0.000 0.996 280 S CA 1.353 59.560 58.200 0.013 0.000 0.942 280 S CB 0.107 63.316 63.200 0.015 0.000 0.768 280 S HN 0.924 nan 8.310 nan 0.000 0.520 281 A N 0.381 123.204 122.820 0.005 0.000 2.127 281 A HA 0.748 5.042 4.320 -0.044 0.000 0.204 281 A C 1.135 178.717 177.584 -0.003 0.000 1.243 281 A CA 0.461 52.500 52.037 0.002 0.000 0.887 281 A CB 0.260 19.263 19.000 0.005 0.000 0.933 281 A HN 0.960 nan 8.150 nan 0.000 0.479 282 G N -1.475 107.323 108.800 -0.005 0.000 2.392 282 G HA2 0.447 4.381 3.960 -0.044 0.000 0.260 282 G HA3 0.447 4.381 3.960 -0.044 0.000 0.260 282 G C -1.948 172.943 174.900 -0.014 0.000 1.226 282 G CA 0.144 45.236 45.100 -0.013 0.000 0.913 282 G HN 0.390 nan 8.290 nan 0.000 0.483 283 Q N -0.331 119.455 119.800 -0.022 0.000 2.391 283 Q HA 0.606 4.920 4.340 -0.044 0.000 0.279 283 Q C -1.005 174.978 176.000 -0.029 0.000 1.028 283 Q CA -0.137 55.651 55.803 -0.026 0.000 0.836 283 Q CB 1.945 30.660 28.738 -0.037 0.000 1.414 283 Q HN 1.867 nan 8.270 nan 0.000 0.397 284 G N 0.622 109.424 108.800 0.004 0.000 2.601 284 G HA2 0.527 4.461 3.960 -0.044 0.000 0.291 284 G HA3 0.527 4.461 3.960 -0.044 0.000 0.291 284 G C -1.875 173.095 174.900 0.116 0.000 1.456 284 G CA -0.180 44.909 45.100 -0.020 0.000 0.804 284 G HN 0.427 nan 8.290 nan 0.000 0.499 285 S N 0.477 116.207 115.700 0.049 0.000 2.546 285 S HA 0.846 5.290 4.470 -0.044 0.000 0.274 285 S C -2.858 171.811 174.600 0.116 0.000 1.121 285 S CA -1.175 57.074 58.200 0.082 0.000 0.887 285 S CB 2.584 65.774 63.200 -0.016 0.000 1.094 285 S HN 0.514 nan 8.310 nan 0.000 0.474 286 P HA 0.164 nan 4.420 nan 0.000 0.277 286 P C -1.342 176.074 177.300 0.192 0.000 1.240 286 P CA -0.411 62.793 63.100 0.173 0.000 0.798 286 P CB 0.474 32.144 31.700 -0.051 0.000 0.979 287 Q N 1.113 121.049 119.800 0.226 0.000 2.256 287 Q HA 0.521 4.834 4.340 -0.044 0.000 0.254 287 Q C -0.283 175.922 176.000 0.342 0.000 0.916 287 Q CA -0.313 55.644 55.803 0.258 0.000 0.932 287 Q CB 0.675 29.550 28.738 0.228 0.000 1.207 287 Q HN 0.680 nan 8.270 nan 0.000 0.426 288 G N 1.324 110.295 108.800 0.285 0.000 3.176 288 G HA2 0.863 4.797 3.960 -0.044 0.000 0.272 288 G HA3 0.863 4.797 3.960 -0.044 0.000 0.272 288 G C -0.593 174.312 174.900 0.007 0.000 1.349 288 G CA -0.250 44.923 45.100 0.122 0.000 0.953 288 G HN 0.965 nan 8.290 nan 0.000 0.559 289 G N -2.591 106.069 108.800 -0.233 0.000 2.346 289 G HA2 0.343 4.277 3.960 -0.044 0.000 0.294 289 G HA3 0.343 4.277 3.960 -0.044 0.000 0.294 289 G C -2.283 172.210 174.900 -0.680 0.000 1.294 289 G CA -0.714 44.269 45.100 -0.195 0.000 0.962 289 G HN 0.853 nan 8.290 nan 0.000 0.508 290 W N 0.269 121.470 121.300 -0.166 0.000 3.022 290 W HA 0.675 5.319 4.660 -0.027 0.000 0.335 290 W C 0.003 176.441 176.519 -0.135 0.000 1.133 290 W CA -0.615 56.612 57.345 -0.195 0.000 1.219 290 W CB 2.002 31.346 29.460 -0.192 0.000 1.409 290 W HN 0.790 nan 8.180 nan 0.000 0.507 291 N N 0.999 119.728 118.700 0.048 0.000 2.653 291 N HA 0.800 5.513 4.740 -0.044 0.000 0.294 291 N C -1.627 173.951 175.510 0.114 0.000 1.305 291 N CA -1.010 52.053 53.050 0.022 0.000 0.827 291 N CB 1.689 40.130 38.487 -0.076 0.000 1.415 291 N HN 0.131 nan 8.380 nan 0.000 0.546 292 L N 0.842 122.116 121.223 0.084 0.000 2.362 292 L HA 0.577 4.890 4.340 -0.044 0.000 0.275 292 L C -0.534 176.414 176.870 0.130 0.000 0.998 292 L CA -0.470 54.450 54.840 0.134 0.000 0.820 292 L CB 1.703 43.812 42.059 0.084 0.000 1.270 292 L HN 0.655 nan 8.230 nan 0.000 0.415 293 S N 1.807 117.609 115.700 0.170 0.000 2.671 293 S HA 0.839 5.282 4.470 -0.044 0.000 0.299 293 S C -0.856 173.855 174.600 0.184 0.000 1.116 293 S CA -0.811 57.497 58.200 0.180 0.000 0.912 293 S CB 2.254 65.577 63.200 0.205 0.000 1.130 293 S HN 0.181 nan 8.310 nan 0.000 0.501 294 V N 2.463 122.505 119.914 0.213 0.000 2.459 294 V HA 0.381 4.474 4.120 -0.044 0.000 0.295 294 V C -0.822 175.425 176.094 0.255 0.000 1.029 294 V CA -0.815 61.604 62.300 0.197 0.000 0.874 294 V CB 1.183 33.120 31.823 0.190 0.000 0.985 294 V HN 0.892 nan 8.190 nan 0.000 0.438 295 Y N 4.109 124.474 120.300 0.107 0.000 2.620 295 Y HA 0.271 4.795 4.550 -0.043 0.000 0.330 295 Y C 1.314 177.265 175.900 0.086 0.000 1.186 295 Y CA -0.044 58.139 58.100 0.139 0.000 1.467 295 Y CB 0.940 39.421 38.460 0.034 0.000 1.262 295 Y HN 0.778 nan 8.280 nan 0.000 0.550 296 A N 4.616 127.285 122.820 -0.251 0.000 1.948 296 A HA -0.146 4.148 4.320 -0.044 0.000 0.220 296 A C 2.036 179.252 177.584 -0.614 0.000 1.177 296 A CA 1.805 53.661 52.037 -0.302 0.000 0.636 296 A CB -1.237 17.703 19.000 -0.100 0.000 0.815 296 A HN 1.076 nan 8.150 nan 0.000 0.449 297 G N -0.758 107.143 108.800 -1.499 0.000 3.314 297 G HA2 0.304 4.238 3.960 -0.044 0.000 0.238 297 G HA3 0.304 4.238 3.960 -0.044 0.000 0.238 297 G C 0.530 175.091 174.900 -0.566 0.000 1.184 297 G CA 0.642 45.142 45.100 -1.000 0.000 0.806 297 G HN 0.477 nan 8.290 nan 0.000 0.536 298 S N 0.219 115.660 115.700 -0.432 0.000 2.552 298 S HA 0.142 4.586 4.470 -0.044 0.000 0.289 298 S C 1.141 175.671 174.600 -0.117 0.000 1.304 298 S CA -0.075 58.055 58.200 -0.118 0.000 1.063 298 S CB 0.591 63.725 63.200 -0.110 0.000 0.848 298 S HN 0.169 nan 8.310 nan 0.000 0.499 299 K N 3.151 123.510 120.400 -0.070 0.000 2.446 299 K HA 0.214 4.507 4.320 -0.044 0.000 0.203 299 K C -0.110 176.447 176.600 -0.071 0.000 1.027 299 K CA 0.034 56.282 56.287 -0.064 0.000 1.166 299 K CB -0.388 32.088 32.500 -0.040 0.000 0.869 299 K HN 0.495 nan 8.250 nan 0.000 0.504 300 N N 0.773 119.412 118.700 -0.100 0.000 2.673 300 N HA 0.196 4.909 4.740 -0.044 0.000 0.265 300 N C 0.518 175.918 175.510 -0.183 0.000 1.709 300 N CA 0.002 52.987 53.050 -0.108 0.000 0.792 300 N CB 0.121 38.560 38.487 -0.079 0.000 1.286 300 N HN -0.070 nan 8.380 nan 0.000 0.506 301 L N -0.542 120.537 121.223 -0.240 0.000 2.056 301 L HA -0.086 4.227 4.340 -0.044 0.000 0.207 301 L C 1.279 177.766 176.870 -0.639 0.000 1.078 301 L CA 1.113 55.653 54.840 -0.499 0.000 0.749 301 L CB -0.013 41.791 42.059 -0.424 0.000 0.901 301 L HN 0.222 nan 8.230 nan 0.000 0.433 302 D N 0.197 120.444 120.400 -0.253 0.000 2.097 302 D HA -0.166 4.448 4.640 -0.044 0.000 0.195 302 D C 2.234 178.509 176.300 -0.041 0.000 0.989 302 D CA 1.562 55.525 54.000 -0.062 0.000 0.827 302 D CB -0.121 40.702 40.800 0.038 0.000 0.966 302 D HN 0.307 nan 8.370 nan 0.000 0.456 303 A N 0.362 123.150 122.820 -0.054 0.000 1.972 303 A HA -0.129 4.165 4.320 -0.044 0.000 0.219 303 A C 2.401 179.974 177.584 -0.019 0.000 1.169 303 A CA 1.709 53.761 52.037 0.025 0.000 0.635 303 A CB -0.416 18.607 19.000 0.038 0.000 0.810 303 A HN 0.156 nan 8.150 nan 0.000 0.446 304 S N -1.022 114.592 115.700 -0.143 0.000 2.368 304 S HA -0.101 4.343 4.470 -0.044 0.000 0.224 304 S C 1.828 176.427 174.600 -0.001 0.000 1.029 304 S CA 1.342 59.463 58.200 -0.132 0.000 0.988 304 S CB -0.556 62.519 63.200 -0.209 0.000 0.838 304 S HN 0.645 nan 8.310 nan 0.000 0.462 305 Y N 1.946 122.267 120.300 0.036 0.000 2.165 305 Y HA -0.080 4.444 4.550 -0.043 0.000 0.286 305 Y C 2.719 178.643 175.900 0.040 0.000 1.155 305 Y CA 0.172 58.294 58.100 0.037 0.000 1.164 305 Y CB -1.330 37.150 38.460 0.032 0.000 0.978 305 Y HN 0.266 nan 8.280 nan 0.000 0.513 306 A N -0.511 122.440 122.820 0.219 0.000 1.930 306 A HA -0.197 4.097 4.320 -0.044 0.000 0.217 306 A C 2.188 179.815 177.584 0.072 0.000 1.175 306 A CA 1.355 53.515 52.037 0.205 0.000 0.627 306 A CB -1.341 17.808 19.000 0.248 0.000 0.815 306 A HN 0.449 nan 8.150 nan 0.000 0.443 307 F N 0.617 120.320 119.950 -0.412 0.000 2.134 307 F HA -0.153 4.340 4.527 -0.056 0.000 0.299 307 F C 2.199 177.820 175.800 -0.299 0.000 1.097 307 F CA 1.923 59.411 58.000 -0.853 0.000 1.264 307 F CB -0.192 38.288 39.000 -0.867 0.000 1.001 307 F HN 0.031 nan 8.300 nan 0.000 0.479 308 V N 0.848 120.729 119.914 -0.056 0.000 2.343 308 V HA -0.318 3.775 4.120 -0.044 0.000 0.247 308 V C 2.491 178.539 176.094 -0.077 0.000 1.051 308 V CA 2.274 64.534 62.300 -0.066 0.000 1.036 308 V CB -0.762 31.109 31.823 0.081 0.000 0.654 308 V HN 0.339 nan 8.190 nan 0.000 0.451 309 K N -0.602 119.807 120.400 0.015 0.000 2.063 309 K HA -0.264 4.030 4.320 -0.044 0.000 0.208 309 K C 2.286 178.911 176.600 0.042 0.000 1.048 309 K CA 2.173 58.492 56.287 0.053 0.000 0.928 309 K CB -0.393 32.173 32.500 0.111 0.000 0.713 309 K HN 0.549 nan 8.250 nan 0.000 0.442 310 Y N 0.846 121.100 120.300 -0.077 0.000 2.114 310 Y HA -0.194 4.325 4.550 -0.053 0.000 0.284 310 Y C 1.990 177.779 175.900 -0.185 0.000 1.143 310 Y CA 1.702 59.767 58.100 -0.058 0.000 1.135 310 Y CB -0.132 38.378 38.460 0.082 0.000 0.980 310 Y HN 0.023 nan 8.280 nan 0.000 0.499 311 M N 0.207 119.478 119.600 -0.547 0.000 2.358 311 M HA -0.112 4.342 4.480 -0.044 0.000 0.264 311 M C 1.953 178.056 176.300 -0.328 0.000 1.064 311 M CA 1.734 56.665 55.300 -0.615 0.000 1.093 311 M CB -1.311 30.875 32.600 -0.689 0.000 1.401 311 M HN 0.561 nan 8.290 nan 0.000 0.440 312 S N -1.133 114.446 115.700 -0.203 0.000 2.540 312 S HA 0.096 4.540 4.470 -0.044 0.000 0.218 312 S C 0.817 175.392 174.600 -0.042 0.000 0.977 312 S CA -0.273 57.891 58.200 -0.060 0.000 0.918 312 S CB -0.388 62.824 63.200 0.019 0.000 0.806 312 S HN 0.423 nan 8.310 nan 0.000 0.496 313 S N 1.193 116.825 115.700 -0.113 0.000 2.576 313 S HA 0.597 5.040 4.470 -0.044 0.000 0.272 313 S C 1.509 176.052 174.600 -0.096 0.000 1.352 313 S CA -0.228 57.923 58.200 -0.082 0.000 1.021 313 S CB 0.814 63.968 63.200 -0.076 0.000 0.887 313 S HN 0.567 nan 8.310 nan 0.000 0.542 314 A N 2.141 124.914 122.820 -0.078 0.000 1.917 314 A HA -0.177 4.116 4.320 -0.044 0.000 0.219 314 A C 2.195 179.726 177.584 -0.088 0.000 1.182 314 A CA 2.010 53.996 52.037 -0.085 0.000 0.633 314 A CB -0.979 17.979 19.000 -0.071 0.000 0.819 314 A HN 0.969 nan 8.150 nan 0.000 0.448 315 K N -0.544 119.810 120.400 -0.077 0.000 2.032 315 K HA -0.108 4.186 4.320 -0.044 0.000 0.209 315 K C 1.780 178.313 176.600 -0.111 0.000 1.048 315 K CA 1.749 57.993 56.287 -0.073 0.000 0.927 315 K CB -0.235 32.243 32.500 -0.035 0.000 0.712 315 K HN 0.264 nan 8.250 nan 0.000 0.441 316 V N 1.441 121.247 119.914 -0.180 0.000 2.453 316 V HA -0.184 3.910 4.120 -0.044 0.000 0.247 316 V C 2.251 178.254 176.094 -0.151 0.000 1.048 316 V CA 1.471 63.636 62.300 -0.226 0.000 1.049 316 V CB -0.347 31.209 31.823 -0.444 0.000 0.672 316 V HN 0.391 nan 8.190 nan 0.000 0.457 317 Q N -0.216 119.508 119.800 -0.126 0.000 2.124 317 Q HA -0.286 4.028 4.340 -0.044 0.000 0.202 317 Q C 2.309 178.240 176.000 -0.115 0.000 0.977 317 Q CA 1.829 57.575 55.803 -0.095 0.000 0.850 317 Q CB -0.174 28.515 28.738 -0.081 0.000 0.901 317 Q HN 0.712 nan 8.270 nan 0.000 0.429 318 Q N 1.038 120.769 119.800 -0.116 0.000 2.046 318 Q HA -0.223 4.090 4.340 -0.044 0.000 0.200 318 Q C 1.987 177.930 176.000 -0.096 0.000 0.975 318 Q CA 1.395 57.132 55.803 -0.110 0.000 0.836 318 Q CB 0.076 28.759 28.738 -0.092 0.000 0.896 318 Q HN 0.430 nan 8.270 nan 0.000 0.428 319 Q N -0.364 119.380 119.800 -0.093 0.000 2.112 319 Q HA -0.163 4.150 4.340 -0.044 0.000 0.206 319 Q C 2.099 178.029 176.000 -0.116 0.000 0.987 319 Q CA 2.066 57.815 55.803 -0.089 0.000 0.858 319 Q CB -0.182 28.508 28.738 -0.080 0.000 0.905 319 Q HN 0.418 nan 8.270 nan 0.000 0.420 320 T N 0.449 114.916 114.554 -0.144 0.000 2.720 320 T HA -0.170 4.154 4.350 -0.044 0.000 0.268 320 T C 1.951 176.568 174.700 -0.138 0.000 1.037 320 T CA 1.793 63.776 62.100 -0.194 0.000 1.144 320 T CB -0.462 68.300 68.868 -0.176 0.000 0.864 320 T HN 0.353 nan 8.240 nan 0.000 0.444 321 T N 1.904 116.396 114.554 -0.104 0.000 2.777 321 T HA -0.065 4.258 4.350 -0.044 0.000 0.266 321 T C 1.951 176.616 174.700 -0.059 0.000 1.040 321 T CA 1.101 63.155 62.100 -0.077 0.000 1.141 321 T CB -0.250 68.563 68.868 -0.092 0.000 0.868 321 T HN 0.544 nan 8.240 nan 0.000 0.444 322 E N 0.557 120.718 120.200 -0.064 0.000 2.153 322 E HA -0.091 4.232 4.350 -0.044 0.000 0.194 322 E C 2.240 178.814 176.600 -0.043 0.000 0.988 322 E CA 0.732 57.105 56.400 -0.045 0.000 0.811 322 E CB 0.095 29.769 29.700 -0.043 0.000 0.746 322 E HN 0.276 nan 8.360 nan 0.000 0.466 323 K N -0.261 120.099 120.400 -0.066 0.000 2.242 323 K HA 0.114 4.407 4.320 -0.044 0.000 0.200 323 K C 1.742 178.305 176.600 -0.062 0.000 1.050 323 K CA 0.557 56.804 56.287 -0.067 0.000 0.981 323 K CB 0.649 33.091 32.500 -0.096 0.000 0.795 323 K HN 0.166 nan 8.250 nan 0.000 0.477 324 L N -0.519 120.660 121.223 -0.073 0.000 2.948 324 L HA 0.134 4.448 4.340 -0.044 0.000 0.259 324 L C 0.102 176.955 176.870 -0.028 0.000 1.136 324 L CA -0.017 54.789 54.840 -0.057 0.000 0.959 324 L CB 0.524 42.523 42.059 -0.099 0.000 1.370 324 L HN -0.096 nan 8.230 nan 0.000 0.552 325 S N 0.650 116.335 115.700 -0.025 0.000 3.361 325 S HA -0.141 4.303 4.470 -0.044 0.000 0.288 325 S C 0.413 175.003 174.600 -0.016 0.000 1.269 325 S CA 0.378 58.579 58.200 0.002 0.000 0.976 325 S CB -1.784 61.438 63.200 0.038 0.000 1.162 325 S HN 0.263 nan 8.310 nan 0.000 0.643 326 L N 0.933 122.142 121.223 -0.022 0.000 2.452 326 L HA 0.324 4.637 4.340 -0.044 0.000 0.267 326 L C 0.543 177.417 176.870 0.006 0.000 1.188 326 L CA -0.407 54.434 54.840 0.001 0.000 0.821 326 L CB 0.169 42.259 42.059 0.052 0.000 1.102 326 L HN 0.087 nan 8.230 nan 0.000 0.470 327 L N 4.103 125.350 121.223 0.040 0.000 2.276 327 L HA 0.370 4.684 4.340 -0.044 0.000 0.286 327 L C -2.036 174.881 176.870 0.078 0.000 1.061 327 L CA -1.242 53.648 54.840 0.085 0.000 0.807 327 L CB 0.713 42.877 42.059 0.174 0.000 1.177 327 L HN 0.323 nan 8.230 nan 0.000 0.429 328 P HA 0.140 nan 4.420 nan 0.000 0.272 328 P C 0.415 177.800 177.300 0.143 0.000 1.223 328 P CA -0.275 62.784 63.100 -0.069 0.000 0.784 328 P CB 0.463 31.953 31.700 -0.351 0.000 0.923 329 T N -1.558 113.093 114.554 0.163 0.000 3.057 329 T HA 0.131 4.454 4.350 -0.044 0.000 0.254 329 T C 0.730 175.579 174.700 0.250 0.000 1.094 329 T CA 0.160 62.412 62.100 0.254 0.000 1.088 329 T CB -0.075 68.959 68.868 0.277 0.000 0.934 329 T HN 0.201 nan 8.240 nan 0.000 0.497 330 R N 2.495 123.056 120.500 0.101 0.000 2.234 330 R HA 0.313 4.627 4.340 -0.044 0.000 0.324 330 R C 1.737 178.096 176.300 0.099 0.000 1.054 330 R CA 0.226 56.297 56.100 -0.049 0.000 0.912 330 R CB 0.993 31.192 30.300 -0.169 0.000 1.030 330 R HN 0.433 nan 8.270 nan 0.000 0.455 331 T N -1.285 113.337 114.554 0.113 0.000 2.720 331 T HA -0.240 4.083 4.350 -0.044 0.000 0.268 331 T C 2.019 176.817 174.700 0.163 0.000 1.037 331 T CA 1.770 63.986 62.100 0.193 0.000 1.144 331 T CB -0.244 68.667 68.868 0.072 0.000 0.864 331 T HN 0.581 nan 8.240 nan 0.000 0.444 332 S N 1.294 117.021 115.700 0.044 0.000 2.419 332 S HA -0.098 4.346 4.470 -0.044 0.000 0.235 332 S C 2.014 176.616 174.600 0.004 0.000 1.019 332 S CA 1.123 59.333 58.200 0.016 0.000 0.982 332 S CB -1.112 62.073 63.200 -0.024 0.000 0.789 332 S HN 0.424 nan 8.310 nan 0.000 0.490 333 V N 0.333 120.222 119.914 -0.042 0.000 2.548 333 V HA -0.050 4.043 4.120 -0.044 0.000 0.249 333 V C 2.076 178.062 176.094 -0.180 0.000 1.055 333 V CA 1.282 63.497 62.300 -0.141 0.000 1.065 333 V CB -1.117 30.567 31.823 -0.232 0.000 0.681 333 V HN 0.492 nan 8.190 nan 0.000 0.462 334 Y N 0.335 120.629 120.300 -0.010 0.000 2.403 334 Y HA -0.127 4.397 4.550 -0.042 0.000 0.291 334 Y C 2.490 178.389 175.900 -0.002 0.000 1.143 334 Y CA 1.125 59.224 58.100 -0.002 0.000 1.257 334 Y CB -0.055 38.405 38.460 -0.000 0.000 0.984 334 Y HN 0.257 nan 8.280 nan 0.000 0.550 335 E N -0.427 119.837 120.200 0.106 0.000 2.442 335 E HA 0.052 4.375 4.350 -0.044 0.000 0.195 335 E C 0.179 176.796 176.600 0.029 0.000 1.030 335 E CA 0.150 56.588 56.400 0.063 0.000 0.869 335 E CB 0.016 29.743 29.700 0.046 0.000 0.857 335 E HN 0.041 nan 8.360 nan 0.000 0.505 336 V N 3.653 123.571 119.914 0.007 0.000 2.479 336 V HA -0.017 4.077 4.120 -0.044 0.000 0.281 336 V C -1.386 174.708 176.094 0.001 0.000 1.031 336 V CA -0.679 61.616 62.300 -0.009 0.000 1.038 336 V CB 0.925 32.727 31.823 -0.034 0.000 0.981 336 V HN 0.002 nan 8.190 nan 0.000 0.478 337 P HA -0.218 nan 4.420 nan 0.000 0.217 337 P C 1.942 179.247 177.300 0.010 0.000 1.151 337 P CA 1.795 64.903 63.100 0.012 0.000 0.849 337 P CB 0.164 31.869 31.700 0.009 0.000 0.787 338 S N -1.406 114.294 115.700 -0.001 0.000 2.419 338 S HA -0.112 4.331 4.470 -0.044 0.000 0.233 338 S C 1.745 176.341 174.600 -0.006 0.000 1.016 338 S CA 1.379 59.576 58.200 -0.004 0.000 0.974 338 S CB -0.871 62.320 63.200 -0.015 0.000 0.786 338 S HN -0.089 nan 8.310 nan 0.000 0.492 339 V N 1.481 121.384 119.914 -0.018 0.000 2.575 339 V HA 0.193 4.286 4.120 -0.044 0.000 0.242 339 V C 2.874 178.989 176.094 0.036 0.000 1.045 339 V CA 1.103 63.385 62.300 -0.029 0.000 1.065 339 V CB -1.147 30.605 31.823 -0.118 0.000 0.717 339 V HN 0.558 nan 8.190 nan 0.000 0.467 340 A N -0.199 122.652 122.820 0.052 0.000 2.084 340 A HA -0.237 4.056 4.320 -0.044 0.000 0.221 340 A C 1.670 179.298 177.584 0.072 0.000 1.161 340 A CA 2.057 54.144 52.037 0.083 0.000 0.653 340 A CB -0.351 18.689 19.000 0.066 0.000 0.802 340 A HN 0.571 nan 8.150 nan 0.000 0.457 341 D N -1.477 118.956 120.400 0.055 0.000 2.433 341 D HA 0.064 4.678 4.640 -0.044 0.000 0.211 341 D C 0.122 176.457 176.300 0.058 0.000 1.114 341 D CA -0.205 53.827 54.000 0.052 0.000 0.837 341 D CB -0.331 40.491 40.800 0.037 0.000 0.984 341 D HN 0.588 nan 8.370 nan 0.000 0.505 342 N N 1.656 120.396 118.700 0.066 0.000 2.452 342 N HA -0.032 4.681 4.740 -0.044 0.000 0.266 342 N C 1.170 176.744 175.510 0.106 0.000 1.175 342 N CA 0.071 53.167 53.050 0.076 0.000 0.945 342 N CB 0.960 39.489 38.487 0.070 0.000 1.063 342 N HN -0.095 nan 8.380 nan 0.000 0.472 343 E N 3.102 123.364 120.200 0.102 0.000 2.204 343 E HA -0.165 4.159 4.350 -0.044 0.000 0.194 343 E C 1.290 177.992 176.600 0.170 0.000 0.989 343 E CA 0.943 57.412 56.400 0.115 0.000 0.824 343 E CB 0.044 29.795 29.700 0.086 0.000 0.756 343 E HN 0.787 nan 8.360 nan 0.000 0.477 344 M N 0.436 120.155 119.600 0.199 0.000 2.132 344 M HA -0.114 4.339 4.480 -0.044 0.000 0.263 344 M C 2.509 179.063 176.300 0.423 0.000 1.065 344 M CA 0.982 56.481 55.300 0.332 0.000 1.122 344 M CB -0.820 31.972 32.600 0.321 0.000 1.365 344 M HN -0.001 nan 8.290 nan 0.000 0.411 345 V N 0.615 120.701 119.914 0.286 0.000 2.287 345 V HA -0.292 3.801 4.120 -0.044 0.000 0.248 345 V C 2.336 178.569 176.094 0.232 0.000 1.053 345 V CA 1.748 64.210 62.300 0.271 0.000 1.027 345 V CB -0.817 31.125 31.823 0.198 0.000 0.646 345 V HN 0.467 nan 8.190 nan 0.000 0.447 346 K N -0.838 119.670 120.400 0.180 0.000 2.152 346 K HA -0.196 4.098 4.320 -0.044 0.000 0.206 346 K C 2.033 178.682 176.600 0.081 0.000 1.048 346 K CA 1.837 58.195 56.287 0.118 0.000 0.933 346 K CB -0.297 32.263 32.500 0.100 0.000 0.721 346 K HN 0.528 nan 8.250 nan 0.000 0.447 347 F N 0.229 120.194 119.950 0.024 0.000 2.118 347 F HA -0.063 4.437 4.527 -0.045 0.000 0.293 347 F C 1.693 177.430 175.800 -0.105 0.000 1.102 347 F CA 1.137 59.082 58.000 -0.091 0.000 1.247 347 F CB -0.260 38.609 39.000 -0.219 0.000 1.017 347 F HN -0.162 nan 8.300 nan 0.000 0.475 348 F N 0.978 120.780 119.950 -0.247 0.000 2.259 348 F HA -0.036 4.467 4.527 -0.040 0.000 0.298 348 F C 2.343 177.979 175.800 -0.274 0.000 1.088 348 F CA 1.437 59.246 58.000 -0.319 0.000 1.358 348 F CB -0.583 38.438 39.000 0.035 0.000 1.040 348 F HN -0.047 nan 8.300 nan 0.000 0.505 349 K N 0.912 121.318 120.400 0.010 0.000 2.026 349 K HA -0.104 4.190 4.320 -0.044 0.000 0.208 349 K C -0.933 175.561 176.600 -0.176 0.000 1.048 349 K CA 1.552 57.799 56.287 -0.067 0.000 0.929 349 K CB -1.611 30.812 32.500 -0.129 0.000 0.713 349 K HN 0.035 nan 8.250 nan 0.000 0.439 350 P HA -0.099 nan 4.420 nan 0.000 0.216 350 P C 0.805 177.956 177.300 -0.249 0.000 1.150 350 P CA 1.842 64.806 63.100 -0.227 0.000 0.837 350 P CB -0.128 31.438 31.700 -0.223 0.000 0.786 351 A N -0.660 121.929 122.820 -0.384 0.000 1.898 351 A HA -0.140 4.153 4.320 -0.044 0.000 0.216 351 A C 2.336 179.843 177.584 -0.128 0.000 1.181 351 A CA 1.624 53.467 52.037 -0.324 0.000 0.620 351 A CB -1.667 16.988 19.000 -0.576 0.000 0.819 351 A HN 0.032 nan 8.150 nan 0.000 0.442 352 V N 0.724 120.600 119.914 -0.063 0.000 2.343 352 V HA -0.232 3.862 4.120 -0.044 0.000 0.247 352 V C 2.058 178.135 176.094 -0.028 0.000 1.051 352 V CA 2.264 64.570 62.300 0.010 0.000 1.036 352 V CB -0.790 31.069 31.823 0.059 0.000 0.654 352 V HN 0.500 nan 8.190 nan 0.000 0.451 353 D N -0.222 120.131 120.400 -0.077 0.000 2.182 353 D HA -0.136 4.478 4.640 -0.044 0.000 0.201 353 D C 2.139 178.400 176.300 -0.065 0.000 0.986 353 D CA 0.970 54.924 54.000 -0.076 0.000 0.847 353 D CB -0.139 40.599 40.800 -0.104 0.000 0.942 353 D HN 0.281 nan 8.370 nan 0.000 0.467 354 K N 0.373 120.725 120.400 -0.081 0.000 2.400 354 K HA 0.200 4.493 4.320 -0.044 0.000 0.194 354 K C 0.569 177.118 176.600 -0.085 0.000 1.033 354 K CA -0.084 56.152 56.287 -0.085 0.000 1.021 354 K CB 0.145 32.586 32.500 -0.100 0.000 0.808 354 K HN 0.026 nan 8.250 nan 0.000 0.505 355 A N 1.359 124.147 122.820 -0.054 0.000 2.483 355 A HA 0.161 4.455 4.320 -0.044 0.000 0.238 355 A C 0.241 177.781 177.584 -0.074 0.000 1.070 355 A CA -0.202 51.810 52.037 -0.042 0.000 0.770 355 A CB 0.300 19.321 19.000 0.035 0.000 1.008 355 A HN -0.030 nan 8.150 nan 0.000 0.497 356 V N 2.398 122.221 119.914 -0.153 0.000 2.508 356 V HA 0.156 4.249 4.120 -0.044 0.000 0.281 356 V C 0.629 176.675 176.094 -0.080 0.000 1.041 356 V CA -0.061 62.098 62.300 -0.235 0.000 1.016 356 V CB 0.827 32.249 31.823 -0.669 0.000 0.984 356 V HN 0.949 nan 8.190 nan 0.000 0.478 357 E N 5.192 125.351 120.200 -0.069 0.000 2.174 357 E HA 0.370 4.694 4.350 -0.044 0.000 0.282 357 E C 0.271 176.732 176.600 -0.233 0.000 0.992 357 E CA -0.771 55.599 56.400 -0.051 0.000 0.803 357 E CB 0.848 30.591 29.700 0.072 0.000 1.090 357 E HN 0.751 nan 8.360 nan 0.000 0.396 358 R N 3.744 123.953 120.500 -0.486 0.000 2.583 358 R HA 0.417 4.730 4.340 -0.044 0.000 0.268 358 R C -2.278 173.518 176.300 -0.839 0.000 1.101 358 R CA -1.628 54.124 56.100 -0.581 0.000 1.180 358 R CB -0.088 29.874 30.300 -0.562 0.000 1.128 358 R HN 0.238 nan 8.270 nan 0.000 0.568 359 P HA -0.043 nan 4.420 nan 0.000 0.267 359 P C -1.106 175.940 177.300 -0.424 0.000 1.209 359 P CA 0.048 62.932 63.100 -0.360 0.000 0.763 359 P CB 0.099 31.710 31.700 -0.147 0.000 0.816 360 W N 5.918 127.252 121.300 0.056 0.000 1.664 360 W HA 0.307 4.941 4.660 -0.044 0.000 0.428 360 W C 0.756 177.332 176.519 0.094 0.000 0.726 360 W CA -0.705 56.677 57.345 0.063 0.000 1.774 360 W CB -0.436 29.064 29.460 0.067 0.000 1.801 360 W HN 0.252 nan 8.180 nan 0.000 0.243 361 I N -1.315 119.380 120.570 0.209 0.000 2.797 361 I HA 0.754 4.898 4.170 -0.044 0.000 0.307 361 I C 1.236 177.433 176.117 0.133 0.000 1.033 361 I CA -1.035 60.372 61.300 0.177 0.000 1.071 361 I CB 1.605 39.657 38.000 0.087 0.000 1.255 361 I HN 0.136 nan 8.210 nan 0.000 0.445 362 A N 2.468 125.368 122.820 0.132 0.000 1.948 362 A HA -0.183 4.111 4.320 -0.044 0.000 0.220 362 A C 1.765 179.347 177.584 -0.004 0.000 1.177 362 A CA 2.088 54.139 52.037 0.022 0.000 0.636 362 A CB -0.885 18.130 19.000 0.026 0.000 0.815 362 A HN 0.905 nan 8.150 nan 0.000 0.449 363 E N -0.316 119.875 120.200 -0.014 0.000 2.489 363 E HA 0.184 4.507 4.350 -0.044 0.000 0.193 363 E C 1.844 178.391 176.600 -0.088 0.000 1.057 363 E CA 0.439 56.803 56.400 -0.059 0.000 0.866 363 E CB -0.412 29.224 29.700 -0.105 0.000 0.916 363 E HN 0.544 nan 8.360 nan 0.000 0.500 364 G N 2.607 111.374 108.800 -0.055 0.000 2.529 364 G HA2 -0.392 3.541 3.960 -0.044 0.000 0.219 364 G HA3 -0.392 3.541 3.960 -0.044 0.000 0.219 364 G C 1.490 176.384 174.900 -0.010 0.000 1.177 364 G CA 1.444 46.499 45.100 -0.075 0.000 0.773 364 G HN 0.449 nan 8.290 nan 0.000 0.573 365 N N 1.572 120.349 118.700 0.129 0.000 2.396 365 N HA 0.157 4.871 4.740 -0.044 0.000 0.180 365 N C 2.005 177.665 175.510 0.249 0.000 1.028 365 N CA 1.374 54.612 53.050 0.313 0.000 0.893 365 N CB -0.698 37.980 38.487 0.319 0.000 0.967 365 N HN 0.334 nan 8.380 nan 0.000 0.440 366 A N 0.848 123.711 122.820 0.072 0.000 2.121 366 A HA 0.125 4.418 4.320 -0.044 0.000 0.218 366 A C 2.202 179.770 177.584 -0.027 0.000 1.154 366 A CA 0.311 52.370 52.037 0.037 0.000 0.679 366 A CB -0.685 18.310 19.000 -0.008 0.000 0.795 366 A HN 0.309 nan 8.150 nan 0.000 0.458 367 L N -1.914 119.185 121.223 -0.207 0.000 2.456 367 L HA -0.109 4.205 4.340 -0.044 0.000 0.224 367 L C 1.811 178.571 176.870 -0.183 0.000 1.148 367 L CA 0.695 55.284 54.840 -0.419 0.000 0.825 367 L CB -0.433 41.152 42.059 -0.790 0.000 0.937 367 L HN 0.383 nan 8.230 nan 0.000 0.450 368 F N -0.097 119.930 119.950 0.129 0.000 2.416 368 F HA -0.077 4.425 4.527 -0.042 0.000 0.296 368 F C 2.499 178.397 175.800 0.164 0.000 1.099 368 F CA 0.678 58.788 58.000 0.183 0.000 1.427 368 F CB -0.119 38.990 39.000 0.183 0.000 1.079 368 F HN 0.017 nan 8.300 nan 0.000 0.536 369 E N 0.922 121.283 120.200 0.268 0.000 2.072 369 E HA -0.112 4.212 4.350 -0.044 0.000 0.191 369 E C -0.692 175.996 176.600 0.146 0.000 0.985 369 E CA 1.275 57.788 56.400 0.190 0.000 0.801 369 E CB -1.256 28.523 29.700 0.131 0.000 0.750 369 E HN 0.123 nan 8.360 nan 0.000 0.452 370 P HA -0.099 nan 4.420 nan 0.000 0.216 370 P C 1.164 178.492 177.300 0.047 0.000 1.153 370 P CA 1.242 64.391 63.100 0.081 0.000 0.848 370 P CB -0.021 31.738 31.700 0.097 0.000 0.787 371 I N -0.846 119.779 120.570 0.091 0.000 2.208 371 I HA -0.273 3.870 4.170 -0.044 0.000 0.245 371 I C 2.723 178.879 176.117 0.066 0.000 1.097 371 I CA 1.422 62.739 61.300 0.028 0.000 1.363 371 I CB -0.422 37.623 38.000 0.075 0.000 1.051 371 I HN -0.122 nan 8.210 nan 0.000 0.413 372 R N 1.263 121.849 120.500 0.143 0.000 2.080 372 R HA -0.196 4.118 4.340 -0.044 0.000 0.236 372 R C 2.335 178.679 176.300 0.073 0.000 1.137 372 R CA 1.719 57.902 56.100 0.137 0.000 0.943 372 R CB -0.249 30.145 30.300 0.157 0.000 0.846 372 R HN 0.321 nan 8.270 nan 0.000 0.431 373 L N 0.331 121.581 121.223 0.045 0.000 2.056 373 L HA -0.169 4.145 4.340 -0.044 0.000 0.207 373 L C 2.691 179.537 176.870 -0.039 0.000 1.078 373 L CA 0.951 55.796 54.840 0.008 0.000 0.749 373 L CB -0.503 41.556 42.059 0.001 0.000 0.901 373 L HN 0.267 nan 8.230 nan 0.000 0.433 374 Q N -0.512 119.240 119.800 -0.080 0.000 2.123 374 Q HA -0.185 4.128 4.340 -0.044 0.000 0.199 374 Q C 2.137 178.015 176.000 -0.203 0.000 0.966 374 Q CA 1.451 57.128 55.803 -0.210 0.000 0.845 374 Q CB -0.327 28.205 28.738 -0.344 0.000 0.907 374 Q HN 0.516 nan 8.270 nan 0.000 0.439 375 M N 0.254 119.845 119.600 -0.014 0.000 2.159 375 M HA -0.128 4.326 4.480 -0.044 0.000 0.263 375 M C 1.992 178.320 176.300 0.047 0.000 1.063 375 M CA 1.598 56.964 55.300 0.110 0.000 1.110 375 M CB -0.076 32.608 32.600 0.141 0.000 1.374 375 M HN 0.178 nan 8.290 nan 0.000 0.411 376 A N 0.784 123.620 122.820 0.026 0.000 1.877 376 A HA -0.192 4.102 4.320 -0.044 0.000 0.216 376 A C 1.720 179.298 177.584 -0.011 0.000 1.186 376 A CA 2.077 54.126 52.037 0.019 0.000 0.620 376 A CB -0.923 18.090 19.000 0.021 0.000 0.822 376 A HN 0.617 nan 8.150 nan 0.000 0.443 377 N N -0.038 118.636 118.700 -0.044 0.000 2.331 377 N HA -0.072 4.641 4.740 -0.044 0.000 0.180 377 N C 1.610 177.076 175.510 -0.074 0.000 1.019 377 N CA 1.296 54.309 53.050 -0.061 0.000 0.881 377 N CB -0.428 38.009 38.487 -0.084 0.000 0.972 377 N HN 0.271 nan 8.380 nan 0.000 0.435 378 V N 1.434 121.290 119.914 -0.096 0.000 2.358 378 V HA -0.126 3.967 4.120 -0.044 0.000 0.246 378 V C 2.311 178.395 176.094 -0.016 0.000 1.047 378 V CA 1.107 63.364 62.300 -0.072 0.000 1.035 378 V CB -0.413 31.369 31.823 -0.068 0.000 0.658 378 V HN 0.224 nan 8.190 nan 0.000 0.452 379 L N 0.739 121.964 121.223 0.003 0.000 2.141 379 L HA -0.118 4.196 4.340 -0.044 0.000 0.209 379 L C 2.439 179.306 176.870 -0.006 0.000 1.094 379 L CA 1.778 56.621 54.840 0.005 0.000 0.763 379 L CB -0.530 41.536 42.059 0.011 0.000 0.908 379 L HN 0.545 nan 8.230 nan 0.000 0.437 380 S N -1.075 114.618 115.700 -0.011 0.000 2.593 380 S HA 0.148 4.591 4.470 -0.044 0.000 0.217 380 S C 1.529 176.120 174.600 -0.015 0.000 0.966 380 S CA 0.348 58.542 58.200 -0.011 0.000 0.914 380 S CB 0.439 63.633 63.200 -0.010 0.000 0.776 380 S HN 0.525 nan 8.310 nan 0.000 0.523 381 G N 1.303 110.091 108.800 -0.020 0.000 2.159 381 G HA2 -0.248 3.686 3.960 -0.044 0.000 0.256 381 G HA3 -0.248 3.686 3.960 -0.044 0.000 0.256 381 G C 0.677 175.560 174.900 -0.029 0.000 0.977 381 G CA 0.385 45.472 45.100 -0.022 0.000 0.652 381 G HN 0.483 nan 8.290 nan 0.000 0.531 382 E N -0.060 120.119 120.200 -0.034 0.000 2.274 382 E HA 0.047 4.371 4.350 -0.044 0.000 0.194 382 E C 0.786 177.355 176.600 -0.052 0.000 0.996 382 E CA 1.348 57.726 56.400 -0.038 0.000 0.840 382 E CB 0.145 29.824 29.700 -0.036 0.000 0.772 382 E HN 0.509 nan 8.360 nan 0.000 0.491 383 T N 0.672 115.184 114.554 -0.070 0.000 2.921 383 T HA 0.222 4.546 4.350 -0.044 0.000 0.297 383 T C -0.254 174.386 174.700 -0.100 0.000 1.013 383 T CA -0.678 61.364 62.100 -0.096 0.000 0.990 383 T CB 2.061 70.846 68.868 -0.139 0.000 1.023 383 T HN 0.047 nan 8.240 nan 0.000 0.447 384 S N 3.149 118.798 115.700 -0.085 0.000 2.584 384 S HA 0.239 4.683 4.470 -0.044 0.000 0.270 384 S C -1.759 172.782 174.600 -0.099 0.000 1.346 384 S CA -0.893 57.266 58.200 -0.068 0.000 1.018 384 S CB 0.601 63.775 63.200 -0.043 0.000 0.899 384 S HN 0.325 nan 8.310 nan 0.000 0.542 385 P HA -0.132 nan 4.420 nan 0.000 0.216 385 P C 0.999 178.297 177.300 -0.004 0.000 1.153 385 P CA 1.340 64.441 63.100 0.002 0.000 0.858 385 P CB -0.005 31.755 31.700 0.101 0.000 0.789 386 D N -0.829 119.570 120.400 -0.002 0.000 2.097 386 D HA -0.183 4.431 4.640 -0.044 0.000 0.195 386 D C 1.956 178.234 176.300 -0.036 0.000 0.989 386 D CA 1.058 55.059 54.000 0.001 0.000 0.827 386 D CB -0.245 40.557 40.800 0.003 0.000 0.966 386 D HN 0.314 nan 8.370 nan 0.000 0.456 387 E N 0.646 120.804 120.200 -0.070 0.000 2.106 387 E HA -0.142 4.182 4.350 -0.044 0.000 0.192 387 E C 2.029 178.537 176.600 -0.153 0.000 0.984 387 E CA 0.751 57.096 56.400 -0.091 0.000 0.806 387 E CB 0.086 29.735 29.700 -0.086 0.000 0.750 387 E HN 0.111 nan 8.360 nan 0.000 0.458 388 A N 1.369 124.033 122.820 -0.261 0.000 1.883 388 A HA -0.143 4.150 4.320 -0.044 0.000 0.217 388 A C 2.396 179.766 177.584 -0.358 0.000 1.186 388 A CA 1.972 53.712 52.037 -0.496 0.000 0.624 388 A CB -0.754 17.626 19.000 -1.034 0.000 0.822 388 A HN 0.399 nan 8.150 nan 0.000 0.444 389 A N -0.233 122.519 122.820 -0.113 0.000 1.877 389 A HA 0.173 4.467 4.320 -0.044 0.000 0.216 389 A C 2.525 180.107 177.584 -0.002 0.000 1.186 389 A CA 2.136 54.241 52.037 0.115 0.000 0.620 389 A CB -1.059 18.056 19.000 0.191 0.000 0.822 389 A HN 1.081 nan 8.150 nan 0.000 0.443 390 A N 0.275 123.076 122.820 -0.031 0.000 1.902 390 A HA -0.197 4.096 4.320 -0.044 0.000 0.217 390 A C 1.900 179.444 177.584 -0.067 0.000 1.181 390 A CA 1.830 53.845 52.037 -0.037 0.000 0.623 390 A CB -0.649 18.333 19.000 -0.031 0.000 0.818 390 A HN 0.539 nan 8.150 nan 0.000 0.443 391 N N -0.081 118.562 118.700 -0.094 0.000 2.166 391 N HA -0.103 4.611 4.740 -0.044 0.000 0.186 391 N C 1.718 177.151 175.510 -0.127 0.000 1.019 391 N CA 1.909 54.898 53.050 -0.101 0.000 0.856 391 N CB -0.842 37.574 38.487 -0.119 0.000 0.993 391 N HN 0.529 nan 8.380 nan 0.000 0.426 392 T N -0.152 114.300 114.554 -0.170 0.000 2.708 392 T HA -0.068 4.256 4.350 -0.044 0.000 0.266 392 T C 1.965 176.392 174.700 -0.454 0.000 1.037 392 T CA 1.452 63.370 62.100 -0.303 0.000 1.146 392 T CB -0.782 67.929 68.868 -0.261 0.000 0.865 392 T HN 0.371 nan 8.240 nan 0.000 0.435 393 G N 1.740 110.372 108.800 -0.281 0.000 2.421 393 G HA2 -0.245 3.689 3.960 -0.044 0.000 0.216 393 G HA3 -0.245 3.689 3.960 -0.044 0.000 0.216 393 G C 1.316 176.178 174.900 -0.063 0.000 1.171 393 G CA 0.992 45.984 45.100 -0.181 0.000 0.775 393 G HN 0.365 nan 8.290 nan 0.000 0.543 394 D N 1.026 121.397 120.400 -0.049 0.000 2.123 394 D HA -0.078 4.536 4.640 -0.044 0.000 0.196 394 D C 2.818 179.130 176.300 0.021 0.000 0.992 394 D CA 1.342 55.339 54.000 -0.006 0.000 0.833 394 D CB -0.486 40.304 40.800 -0.016 0.000 0.954 394 D HN 0.311 nan 8.370 nan 0.000 0.455 395 A N 0.214 123.036 122.820 0.004 0.000 1.902 395 A HA -0.201 4.092 4.320 -0.044 0.000 0.217 395 A C 2.022 179.724 177.584 0.196 0.000 1.181 395 A CA 1.002 53.083 52.037 0.073 0.000 0.623 395 A CB -0.905 18.131 19.000 0.059 0.000 0.818 395 A HN 0.181 nan 8.150 nan 0.000 0.443 396 Y N 0.028 120.308 120.300 -0.034 0.000 2.181 396 Y HA -0.141 4.383 4.550 -0.044 0.000 0.288 396 Y C 2.569 178.436 175.900 -0.054 0.000 1.146 396 Y CA 1.216 59.277 58.100 -0.066 0.000 1.164 396 Y CB -0.764 37.653 38.460 -0.072 0.000 0.982 396 Y HN 0.303 nan 8.280 nan 0.000 0.515 397 R N 0.013 120.607 120.500 0.156 0.000 2.115 397 R HA -0.126 4.188 4.340 -0.044 0.000 0.230 397 R C 2.221 178.565 176.300 0.074 0.000 1.111 397 R CA 1.084 57.248 56.100 0.106 0.000 0.976 397 R CB -0.131 30.224 30.300 0.092 0.000 0.870 397 R HN 0.288 nan 8.270 nan 0.000 0.445 398 K N 0.238 120.677 120.400 0.065 0.000 2.097 398 K HA -0.104 4.189 4.320 -0.044 0.000 0.205 398 K C 1.939 178.557 176.600 0.030 0.000 1.050 398 K CA 0.931 57.244 56.287 0.044 0.000 0.938 398 K CB -0.029 32.495 32.500 0.040 0.000 0.718 398 K HN 0.035 nan 8.250 nan 0.000 0.442 399 L N 0.543 121.778 121.223 0.021 0.000 2.109 399 L HA -0.058 4.256 4.340 -0.044 0.000 0.207 399 L C 0.775 177.614 176.870 -0.051 0.000 1.086 399 L CA 1.246 56.072 54.840 -0.024 0.000 0.760 399 L CB 0.005 42.023 42.059 -0.068 0.000 0.910 399 L HN 0.039 nan 8.230 nan 0.000 0.437 400 L N -0.053 121.134 121.223 -0.060 0.000 2.387 400 L HA 0.238 4.551 4.340 -0.044 0.000 0.259 400 L C 0.958 177.881 176.870 0.088 0.000 1.050 400 L CA -0.479 54.325 54.840 -0.060 0.000 0.922 400 L CB 0.785 42.625 42.059 -0.365 0.000 1.280 400 L HN -0.069 nan 8.230 nan 0.000 0.449 401 K N 0.555 121.006 120.400 0.085 0.000 2.209 401 K HA -0.068 4.225 4.320 -0.044 0.000 0.204 401 K C 0.429 177.097 176.600 0.112 0.000 1.048 401 K CA 1.058 57.398 56.287 0.087 0.000 0.940 401 K CB 0.176 32.711 32.500 0.059 0.000 0.729 401 K HN 0.540 nan 8.250 nan 0.000 0.451 402 D N -0.392 120.101 120.400 0.155 0.000 2.460 402 D HA 0.042 4.656 4.640 -0.044 0.000 0.229 402 D C -0.292 176.088 176.300 0.134 0.000 1.170 402 D CA 0.021 54.091 54.000 0.117 0.000 0.827 402 D CB -0.145 40.700 40.800 0.074 0.000 0.973 402 D HN 0.126 nan 8.370 nan 0.000 0.496 403 Y N 0.782 121.091 120.300 0.015 0.000 2.420 403 Y HA 0.435 4.959 4.550 -0.044 0.000 0.334 403 Y C 1.154 177.069 175.900 0.026 0.000 1.094 403 Y CA -0.745 57.366 58.100 0.019 0.000 1.126 403 Y CB 1.195 39.668 38.460 0.022 0.000 1.217 403 Y HN -0.223 nan 8.280 nan 0.000 0.462 404 K N 0.000 120.474 120.400 0.124 0.000 2.780 404 K HA 0.000 4.294 4.320 -0.044 0.000 0.191 404 K CA 0.000 56.341 56.287 0.090 0.000 0.838 404 K CB 0.000 32.523 32.500 0.039 0.000 1.064 404 K HN 0.000 nan 8.250 nan 0.000 0.543