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 2abz_1_A DATA FIRST_RESID 4 DATA SEQUENCE TNTFNYATYH TLDEIYDFMD LLVAEHPQLV SKLQIGRSYE GRPIYVLKFS DATA SEQUENCE TGGSNRPAIW IDLGIHSREW ITQATGVWFA KKFTEDYGQD PSFTAILDSM DATA SEQUENCE DIFLEIVTNP DGFAFTHSQN RLWRKTRSVX XXSLcVGVDA NRNWDAGFGK DATA SEQUENCE AGASSSPcSE TYHGKYANSE VEVKSIVDFV KDHGNFKAFL SIHSYSQLLL DATA SEQUENCE YPYGYTTQSI PDKTELNQVA KSAVAALKSL YGTSYKYGSI ITTIYQASGG DATA SEQUENCE SIDWSYNQGI KYSFTFELRD TGRYGFLLPA SQIIPTAQET WLGVLTIMEH DATA SEQUENCE TV 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.909 174.700 0.348 0.000 1.109 4 T CA 0.000 62.228 62.100 0.214 0.000 1.349 4 T CB 0.000 68.919 68.868 0.085 0.000 0.612 5 N N 2.078 120.916 118.700 0.230 0.000 2.300 5 N HA 0.016 4.756 4.740 0.000 0.000 0.179 5 N C 1.880 177.531 175.510 0.235 0.000 1.016 5 N CA 1.677 54.855 53.050 0.214 0.000 0.876 5 N CB 0.015 38.576 38.487 0.124 0.000 0.979 5 N HN 0.686 nan 8.380 nan 0.000 0.432 6 T N -2.272 112.405 114.554 0.205 0.000 3.081 6 T HA 0.074 4.424 4.350 0.000 0.000 0.250 6 T C 0.386 175.193 174.700 0.177 0.000 1.100 6 T CA -0.377 61.821 62.100 0.163 0.000 1.038 6 T CB -0.548 68.384 68.868 0.107 0.000 0.962 6 T HN 0.046 nan 8.240 nan 0.000 0.516 7 F N 3.524 123.510 119.950 0.060 0.000 2.572 7 F HA 0.329 4.856 4.527 0.000 0.000 0.370 7 F C 0.485 176.203 175.800 -0.137 0.000 1.103 7 F CA -0.775 57.166 58.000 -0.098 0.000 1.286 7 F CB 0.394 39.258 39.000 -0.228 0.000 1.105 7 F HN 0.019 nan 8.300 nan 0.000 0.583 8 N N 5.482 123.889 118.700 -0.488 0.000 2.469 8 N HA 0.041 4.781 4.740 0.000 0.000 0.239 8 N C -0.081 175.357 175.510 -0.119 0.000 1.053 8 N CA 0.015 52.950 53.050 -0.192 0.000 0.937 8 N CB -0.005 38.376 38.487 -0.177 0.000 1.163 8 N HN 0.587 nan 8.380 nan 0.000 0.509 9 Y N 1.448 121.893 120.300 0.242 0.000 2.561 9 Y HA 0.140 4.690 4.550 0.000 0.000 0.291 9 Y C 1.801 177.773 175.900 0.119 0.000 1.141 9 Y CA 0.421 58.703 58.100 0.303 0.000 1.303 9 Y CB 0.291 38.985 38.460 0.391 0.000 1.015 9 Y HN 0.647 nan 8.280 nan 0.000 0.547 10 A N -0.561 122.340 122.820 0.135 0.000 2.476 10 A HA 0.287 4.607 4.320 0.000 0.000 0.263 10 A C 0.544 178.029 177.584 -0.166 0.000 1.342 10 A CA 0.385 52.411 52.037 -0.019 0.000 0.926 10 A CB -0.282 18.721 19.000 0.004 0.000 1.019 10 A HN 0.139 nan 8.150 nan 0.000 0.515 11 T N -1.256 113.148 114.554 -0.249 0.000 2.916 11 T HA 0.511 4.861 4.350 0.000 0.000 0.305 11 T C -1.532 172.841 174.700 -0.546 0.000 1.119 11 T CA -0.390 61.476 62.100 -0.391 0.000 1.008 11 T CB 0.512 69.163 68.868 -0.362 0.000 1.129 11 T HN 0.145 nan 8.240 nan 0.000 0.480 12 Y N 3.960 124.118 120.300 -0.237 0.000 2.377 12 Y HA 0.348 4.898 4.550 0.000 0.000 0.330 12 Y C 1.346 177.003 175.900 -0.405 0.000 1.108 12 Y CA -0.111 57.871 58.100 -0.198 0.000 1.308 12 Y CB 0.409 38.898 38.460 0.048 0.000 1.216 12 Y HN 0.491 nan 8.280 nan 0.000 0.518 13 H N 0.478 119.604 119.070 0.093 0.000 2.616 13 H HA 0.329 4.885 4.556 0.000 0.000 0.353 13 H C 0.181 175.450 175.328 -0.098 0.000 1.170 13 H CA -0.540 55.508 56.048 -0.000 0.000 1.212 13 H CB 1.718 31.498 29.762 0.031 0.000 1.653 13 H HN 0.646 nan 8.280 nan 0.000 0.537 14 T N -1.543 112.915 114.554 -0.160 0.000 2.770 14 T HA 0.130 4.480 4.350 0.000 0.000 0.281 14 T C 1.516 176.119 174.700 -0.162 0.000 0.981 14 T CA -0.846 60.869 62.100 -0.642 0.000 0.955 14 T CB 0.706 69.270 68.868 -0.507 0.000 1.060 14 T HN 0.539 nan 8.240 nan 0.000 0.531 15 L N -0.346 120.765 121.223 -0.186 0.000 2.156 15 L HA -0.011 4.329 4.340 0.000 0.000 0.208 15 L C 1.762 178.477 176.870 -0.258 0.000 1.095 15 L CA 1.628 56.410 54.840 -0.096 0.000 0.770 15 L CB -0.486 41.481 42.059 -0.152 0.000 0.914 15 L HN 0.629 nan 8.230 nan 0.000 0.439 16 D N 0.241 120.559 120.400 -0.137 0.000 2.123 16 D HA -0.175 4.466 4.640 0.000 0.000 0.200 16 D C 2.047 178.390 176.300 0.072 0.000 0.976 16 D CA 1.164 55.154 54.000 -0.017 0.000 0.831 16 D CB 0.115 40.910 40.800 -0.008 0.000 0.974 16 D HN 0.468 nan 8.370 nan 0.000 0.469 17 E N 0.271 120.506 120.200 0.058 0.000 2.051 17 E HA -0.122 4.228 4.350 0.000 0.000 0.192 17 E C 2.314 179.026 176.600 0.186 0.000 0.991 17 E CA 0.596 57.067 56.400 0.119 0.000 0.799 17 E CB -0.020 29.750 29.700 0.116 0.000 0.748 17 E HN 0.296 nan 8.360 nan 0.000 0.449 18 I N 0.201 120.866 120.570 0.159 0.000 2.286 18 I HA -0.263 3.908 4.170 0.000 0.000 0.248 18 I C 2.048 178.401 176.117 0.392 0.000 1.115 18 I CA 0.918 62.335 61.300 0.195 0.000 1.392 18 I CB -0.190 37.889 38.000 0.131 0.000 1.065 18 I HN 0.143 nan 8.210 nan 0.000 0.418 19 Y N 1.087 121.479 120.300 0.152 0.000 2.220 19 Y HA -0.185 4.365 4.550 0.000 0.000 0.291 19 Y C 2.408 178.341 175.900 0.054 0.000 1.129 19 Y CA 0.566 58.746 58.100 0.134 0.000 1.161 19 Y CB -0.922 37.661 38.460 0.205 0.000 0.997 19 Y HN 0.222 nan 8.280 nan 0.000 0.522 20 D N -0.395 120.150 120.400 0.240 0.000 2.104 20 D HA -0.221 4.419 4.640 0.000 0.000 0.194 20 D C 2.156 178.498 176.300 0.070 0.000 0.994 20 D CA 1.221 55.296 54.000 0.125 0.000 0.830 20 D CB -0.959 39.919 40.800 0.130 0.000 0.959 20 D HN 0.319 nan 8.370 nan 0.000 0.452 21 F N 1.329 121.254 119.950 -0.041 0.000 2.087 21 F HA -0.278 4.249 4.527 0.000 0.000 0.299 21 F C 2.327 178.003 175.800 -0.205 0.000 1.100 21 F CA 1.597 59.458 58.000 -0.233 0.000 1.226 21 F CB -0.320 38.358 39.000 -0.537 0.000 0.983 21 F HN -0.141 nan 8.300 nan 0.000 0.479 22 M N 0.106 119.583 119.600 -0.206 0.000 2.159 22 M HA -0.214 4.266 4.480 0.000 0.000 0.263 22 M C 1.700 177.776 176.300 -0.374 0.000 1.063 22 M CA 1.762 56.858 55.300 -0.341 0.000 1.110 22 M CB -0.568 31.925 32.600 -0.178 0.000 1.374 22 M HN 0.122 nan 8.290 nan 0.000 0.411 23 D N 0.480 120.717 120.400 -0.272 0.000 2.123 23 D HA -0.060 4.580 4.640 0.000 0.000 0.200 23 D C 2.145 178.315 176.300 -0.217 0.000 0.976 23 D CA 1.100 54.965 54.000 -0.225 0.000 0.831 23 D CB -0.247 40.465 40.800 -0.147 0.000 0.974 23 D HN 0.324 nan 8.370 nan 0.000 0.469 24 L N 0.227 121.310 121.223 -0.233 0.000 1.989 24 L HA -0.199 4.141 4.340 0.000 0.000 0.211 24 L C 2.520 179.235 176.870 -0.259 0.000 1.071 24 L CA 0.773 55.484 54.840 -0.214 0.000 0.749 24 L CB -0.437 41.499 42.059 -0.204 0.000 0.890 24 L HN 0.090 nan 8.230 nan 0.000 0.431 25 L N -0.614 120.341 121.223 -0.446 0.000 2.083 25 L HA -0.170 4.171 4.340 0.000 0.000 0.209 25 L C 2.355 179.116 176.870 -0.181 0.000 1.083 25 L CA 1.373 55.999 54.840 -0.356 0.000 0.752 25 L CB -0.265 41.415 42.059 -0.632 0.000 0.899 25 L HN -0.071 nan 8.230 nan 0.000 0.433 26 V N -0.507 119.263 119.914 -0.241 0.000 2.358 26 V HA -0.280 3.840 4.120 0.000 0.000 0.246 26 V C 2.701 178.717 176.094 -0.130 0.000 1.047 26 V CA 1.518 63.706 62.300 -0.188 0.000 1.035 26 V CB -1.162 30.532 31.823 -0.216 0.000 0.658 26 V HN 0.569 nan 8.190 nan 0.000 0.452 27 A N -0.067 122.673 122.820 -0.133 0.000 1.908 27 A HA -0.263 4.057 4.320 0.000 0.000 0.218 27 A C 2.154 179.667 177.584 -0.117 0.000 1.181 27 A CA 2.050 54.021 52.037 -0.110 0.000 0.627 27 A CB -0.455 18.484 19.000 -0.102 0.000 0.818 27 A HN 0.646 nan 8.150 nan 0.000 0.445 28 E N -1.384 118.740 120.200 -0.125 0.000 2.152 28 E HA -0.092 4.258 4.350 0.000 0.000 0.192 28 E C -0.040 176.288 176.600 -0.452 0.000 0.983 28 E CA 0.954 57.211 56.400 -0.239 0.000 0.818 28 E CB -0.046 29.547 29.700 -0.179 0.000 0.758 28 E HN 0.829 nan 8.360 nan 0.000 0.467 29 H N -0.535 118.476 119.070 -0.099 0.000 2.386 29 H HA 0.118 4.674 4.556 0.000 0.000 0.232 29 H C -1.906 173.357 175.328 -0.108 0.000 1.416 29 H CA -1.554 54.445 56.048 -0.082 0.000 1.285 29 H CB 0.639 30.363 29.762 -0.063 0.000 1.625 29 H HN 0.081 nan 8.280 nan 0.000 0.521 30 P HA -0.161 nan 4.420 nan 0.000 0.221 30 P C 0.903 178.168 177.300 -0.059 0.000 1.150 30 P CA 1.043 64.105 63.100 -0.063 0.000 0.800 30 P CB 0.640 32.300 31.700 -0.066 0.000 0.787 31 Q N -1.229 118.547 119.800 -0.040 0.000 2.424 31 Q HA 0.077 4.417 4.340 0.000 0.000 0.204 31 Q C 1.899 177.856 176.000 -0.073 0.000 0.933 31 Q CA 0.456 56.232 55.803 -0.045 0.000 0.929 31 Q CB -0.450 28.273 28.738 -0.025 0.000 1.037 31 Q HN 0.290 nan 8.270 nan 0.000 0.511 32 L N -0.504 120.678 121.223 -0.068 0.000 2.433 32 L HA 0.237 4.577 4.340 0.000 0.000 0.200 32 L C 0.352 177.107 176.870 -0.191 0.000 1.059 32 L CA 0.479 55.246 54.840 -0.121 0.000 0.835 32 L CB 0.737 42.761 42.059 -0.059 0.000 1.076 32 L HN -0.037 nan 8.230 nan 0.000 0.481 33 V N 0.725 120.498 119.914 -0.234 0.000 2.495 33 V HA 0.782 4.902 4.120 0.000 0.000 0.298 33 V C -0.726 175.169 176.094 -0.332 0.000 1.031 33 V CA 0.159 62.174 62.300 -0.476 0.000 0.871 33 V CB 1.630 32.963 31.823 -0.816 0.000 0.988 33 V HN 0.435 nan 8.190 nan 0.000 0.432 34 S N 4.694 120.196 115.700 -0.330 0.000 2.542 34 S HA 0.607 5.077 4.470 0.000 0.000 0.293 34 S C -0.791 173.683 174.600 -0.209 0.000 1.089 34 S CA -0.893 57.182 58.200 -0.209 0.000 0.961 34 S CB 1.832 64.967 63.200 -0.109 0.000 1.062 34 S HN 0.961 nan 8.310 nan 0.000 0.483 35 K N 1.944 122.233 120.400 -0.184 0.000 2.292 35 K HA 0.446 4.766 4.320 0.000 0.000 0.270 35 K C -1.539 175.012 176.600 -0.082 0.000 1.062 35 K CA -0.682 55.485 56.287 -0.201 0.000 0.916 35 K CB 0.185 32.470 32.500 -0.358 0.000 1.166 35 K HN 0.529 nan 8.250 nan 0.000 0.458 36 L N 3.305 124.540 121.223 0.020 0.000 2.307 36 L HA 0.319 4.660 4.340 0.000 0.000 0.282 36 L C 0.099 177.072 176.870 0.171 0.000 1.051 36 L CA -0.055 54.849 54.840 0.105 0.000 0.804 36 L CB 1.442 43.590 42.059 0.148 0.000 1.197 36 L HN 0.575 nan 8.230 nan 0.000 0.431 37 Q N 3.064 122.973 119.800 0.181 0.000 2.368 37 Q HA 0.361 4.701 4.340 0.000 0.000 0.256 37 Q C 0.584 176.616 176.000 0.054 0.000 0.980 37 Q CA -0.247 55.647 55.803 0.151 0.000 0.887 37 Q CB 1.045 29.875 28.738 0.153 0.000 1.221 37 Q HN 0.783 nan 8.270 nan 0.000 0.458 38 I N 0.280 120.848 120.570 -0.003 0.000 3.860 38 I HA 0.540 4.710 4.170 0.000 0.000 0.319 38 I C 0.542 176.669 176.117 0.016 0.000 1.279 38 I CA 0.040 61.341 61.300 0.002 0.000 1.220 38 I CB 0.665 38.612 38.000 -0.088 0.000 1.027 38 I HN 0.544 nan 8.210 nan 0.000 0.428 39 G N 0.849 109.638 108.800 -0.019 0.000 2.315 39 G HA2 0.397 4.357 3.960 0.000 0.000 0.294 39 G HA3 0.397 4.357 3.960 0.000 0.000 0.294 39 G C -1.679 173.192 174.900 -0.049 0.000 1.300 39 G CA -1.083 44.006 45.100 -0.017 0.000 0.843 39 G HN 0.108 nan 8.290 nan 0.000 0.527 40 R N 0.008 120.491 120.500 -0.028 0.000 2.637 40 R HA 0.668 5.008 4.340 0.000 0.000 0.291 40 R C 0.836 177.139 176.300 0.004 0.000 0.963 40 R CA -0.225 55.858 56.100 -0.028 0.000 0.901 40 R CB 1.906 32.191 30.300 -0.026 0.000 1.160 40 R HN 0.871 nan 8.270 nan 0.000 0.457 41 S N 1.273 116.989 115.700 0.027 0.000 2.617 41 S HA -0.065 4.405 4.470 0.000 0.000 0.255 41 S C 1.140 175.797 174.600 0.094 0.000 1.318 41 S CA -0.311 57.936 58.200 0.078 0.000 0.978 41 S CB 0.298 63.563 63.200 0.108 0.000 0.961 41 S HN 0.711 nan 8.310 nan 0.000 0.582 42 Y N 1.039 121.349 120.300 0.018 0.000 2.165 42 Y HA -0.096 4.454 4.550 0.000 0.000 0.286 42 Y C 2.050 177.958 175.900 0.014 0.000 1.155 42 Y CA 2.233 60.341 58.100 0.012 0.000 1.164 42 Y CB -0.279 38.190 38.460 0.014 0.000 0.978 42 Y HN 0.812 nan 8.280 nan 0.000 0.513 43 E N -0.918 119.337 120.200 0.090 0.000 2.437 43 E HA 0.195 4.545 4.350 0.000 0.000 0.189 43 E C 1.200 177.797 176.600 -0.005 0.000 1.054 43 E CA 0.423 56.833 56.400 0.016 0.000 0.874 43 E CB 0.013 29.771 29.700 0.096 0.000 1.011 43 E HN 0.623 nan 8.360 nan 0.000 0.474 44 G N 2.165 110.957 108.800 -0.012 0.000 2.157 44 G HA2 -0.315 3.645 3.960 0.000 0.000 0.248 44 G HA3 -0.315 3.645 3.960 0.000 0.000 0.248 44 G C 0.191 175.100 174.900 0.015 0.000 0.979 44 G CA -0.303 44.789 45.100 -0.013 0.000 0.650 44 G HN 0.187 nan 8.290 nan 0.000 0.529 45 R N 1.479 122.004 120.500 0.043 0.000 2.491 45 R HA 0.378 4.718 4.340 0.000 0.000 0.283 45 R C -2.075 174.233 176.300 0.014 0.000 1.072 45 R CA -1.194 54.947 56.100 0.070 0.000 1.048 45 R CB 0.584 30.953 30.300 0.114 0.000 0.983 45 R HN 0.184 nan 8.270 nan 0.000 0.450 46 P HA 0.031 nan 4.420 nan 0.000 0.271 46 P C -0.474 176.564 177.300 -0.437 0.000 1.216 46 P CA 0.294 63.187 63.100 -0.346 0.000 0.776 46 P CB 0.640 31.954 31.700 -0.642 0.000 0.881 47 I N 3.577 123.913 120.570 -0.391 0.000 2.328 47 I HA 0.228 4.398 4.170 0.000 0.000 0.287 47 I C -0.182 175.767 176.117 -0.281 0.000 1.012 47 I CA -0.694 60.476 61.300 -0.216 0.000 1.195 47 I CB 0.267 38.237 38.000 -0.049 0.000 1.350 47 I HN 0.232 nan 8.210 nan 0.000 0.464 48 Y N 5.367 125.615 120.300 -0.087 0.000 2.360 48 Y HA 0.543 5.093 4.550 0.000 0.000 0.337 48 Y C 0.072 175.933 175.900 -0.065 0.000 1.039 48 Y CA -1.045 56.965 58.100 -0.148 0.000 1.109 48 Y CB 1.767 40.022 38.460 -0.342 0.000 1.201 48 Y HN 0.145 nan 8.280 nan 0.000 0.458 49 V N 5.148 125.144 119.914 0.136 0.000 2.495 49 V HA 0.371 4.491 4.120 0.000 0.000 0.298 49 V C -0.318 175.820 176.094 0.073 0.000 1.031 49 V CA -1.049 61.302 62.300 0.086 0.000 0.871 49 V CB 1.817 33.675 31.823 0.058 0.000 0.988 49 V HN 0.570 nan 8.190 nan 0.000 0.432 50 L N 4.896 126.156 121.223 0.062 0.000 2.281 50 L HA 0.463 4.803 4.340 0.000 0.000 0.285 50 L C 0.341 177.164 176.870 -0.079 0.000 1.074 50 L CA -0.128 54.674 54.840 -0.064 0.000 0.817 50 L CB 0.883 42.913 42.059 -0.048 0.000 1.168 50 L HN 0.567 nan 8.230 nan 0.000 0.434 51 K N 3.968 124.219 120.400 -0.248 0.000 2.234 51 K HA 0.410 4.730 4.320 0.000 0.000 0.277 51 K C -1.376 174.900 176.600 -0.540 0.000 1.038 51 K CA -0.459 55.593 56.287 -0.390 0.000 0.888 51 K CB 0.671 33.053 32.500 -0.195 0.000 1.091 51 K HN 0.240 nan 8.250 nan 0.000 0.467 52 F N 2.208 121.969 119.950 -0.314 0.000 2.402 52 F HA 0.335 4.862 4.527 0.000 0.000 0.355 52 F C 0.322 175.939 175.800 -0.304 0.000 1.123 52 F CA -0.381 57.480 58.000 -0.232 0.000 1.021 52 F CB 2.018 40.938 39.000 -0.134 0.000 1.160 52 F HN 0.364 nan 8.300 nan 0.000 0.451 53 S N 0.739 116.347 115.700 -0.153 0.000 2.537 53 S HA 0.473 4.943 4.470 0.000 0.000 0.270 53 S C 0.080 174.559 174.600 -0.201 0.000 1.142 53 S CA -0.340 57.758 58.200 -0.170 0.000 0.870 53 S CB 1.391 64.515 63.200 -0.127 0.000 1.112 53 S HN 0.700 nan 8.310 nan 0.000 0.466 54 T N 0.334 114.774 114.554 -0.190 0.000 3.174 54 T HA 0.640 4.990 4.350 0.000 0.000 0.269 54 T C 0.998 175.652 174.700 -0.078 0.000 1.017 54 T CA 0.616 62.616 62.100 -0.167 0.000 0.899 54 T CB -0.257 68.502 68.868 -0.181 0.000 1.077 54 T HN 1.682 nan 8.240 nan 0.000 0.552 55 G N -0.014 108.749 108.800 -0.062 0.000 2.295 55 G HA2 0.434 4.394 3.960 0.000 0.000 0.195 55 G HA3 0.434 4.394 3.960 0.000 0.000 0.195 55 G C 0.166 175.056 174.900 -0.016 0.000 1.269 55 G CA -0.133 44.948 45.100 -0.030 0.000 1.170 55 G HN 1.816 nan 8.290 nan 0.000 0.511 56 G N -1.538 107.257 108.800 -0.009 0.000 2.828 56 G HA2 0.377 4.337 3.960 0.000 0.000 0.463 56 G HA3 0.377 4.337 3.960 0.000 0.000 0.463 56 G C 0.064 174.964 174.900 0.000 0.000 1.394 56 G CA 0.902 45.999 45.100 -0.004 0.000 0.862 56 G HN 2.220 nan 8.290 nan 0.000 0.540 57 S N -0.152 115.545 115.700 -0.006 0.000 2.594 57 S HA 0.590 5.060 4.470 0.000 0.000 0.296 57 S C 0.696 175.272 174.600 -0.039 0.000 1.124 57 S CA 0.670 58.861 58.200 -0.015 0.000 1.011 57 S CB 0.685 63.874 63.200 -0.019 0.000 1.016 57 S HN 1.811 nan 8.310 nan 0.000 0.485 58 N N 2.761 121.416 118.700 -0.074 0.000 2.721 58 N HA -0.172 4.568 4.740 0.000 0.000 0.249 58 N C -0.359 175.103 175.510 -0.081 0.000 1.072 58 N CA 0.389 53.327 53.050 -0.186 0.000 0.710 58 N CB -0.527 37.838 38.487 -0.204 0.000 0.993 58 N HN 0.670 nan 8.380 nan 0.000 0.547 59 R N 0.285 120.793 120.500 0.013 0.000 2.698 59 R HA 0.077 4.417 4.340 0.000 0.000 0.266 59 R C -2.121 174.234 176.300 0.093 0.000 1.026 59 R CA -0.760 55.367 56.100 0.045 0.000 1.102 59 R CB 0.135 30.462 30.300 0.046 0.000 0.978 59 R HN 0.169 nan 8.270 nan 0.000 0.436 60 P HA -0.058 nan 4.420 nan 0.000 0.262 60 P C -1.240 176.110 177.300 0.083 0.000 1.182 60 P CA 0.600 63.752 63.100 0.086 0.000 0.761 60 P CB 0.777 32.523 31.700 0.076 0.000 0.795 61 A N 3.912 126.742 122.820 0.015 0.000 2.380 61 A HA 0.738 5.058 4.320 0.000 0.000 0.315 61 A C -0.772 176.956 177.584 0.241 0.000 1.101 61 A CA -0.730 51.283 52.037 -0.040 0.000 0.771 61 A CB 0.858 19.462 19.000 -0.661 0.000 1.287 61 A HN 0.434 nan 8.150 nan 0.000 0.436 62 I N 1.798 122.623 120.570 0.425 0.000 2.378 62 I HA 0.266 4.436 4.170 0.000 0.000 0.291 62 I C -0.588 176.015 176.117 0.809 0.000 0.992 62 I CA -0.211 61.430 61.300 0.569 0.000 1.154 62 I CB 1.331 39.535 38.000 0.339 0.000 1.315 62 I HN 0.754 nan 8.210 nan 0.000 0.448 63 W N 8.764 130.426 121.300 0.603 0.000 2.391 63 W HA 0.641 5.301 4.660 0.000 0.000 0.311 63 W C -1.713 174.865 176.519 0.097 0.000 1.087 63 W CA -0.732 56.791 57.345 0.297 0.000 1.209 63 W CB 1.194 30.502 29.460 -0.253 0.000 1.273 63 W HN 0.314 nan 8.180 nan 0.000 0.482 64 I N 5.729 125.963 120.570 -0.559 0.000 2.447 64 I HA 0.159 4.329 4.170 0.000 0.000 0.287 64 I C -0.881 174.838 176.117 -0.663 0.000 1.023 64 I CA -0.598 60.478 61.300 -0.373 0.000 1.083 64 I CB 1.887 39.923 38.000 0.059 0.000 1.245 64 I HN 0.343 nan 8.210 nan 0.000 0.434 65 D N 6.725 126.915 120.400 -0.350 0.000 2.362 65 D HA 0.743 5.383 4.640 0.000 0.000 0.247 65 D C -1.064 175.246 176.300 0.017 0.000 1.050 65 D CA -0.495 53.441 54.000 -0.106 0.000 0.839 65 D CB 1.936 42.913 40.800 0.294 0.000 1.283 65 D HN 0.235 nan 8.370 nan 0.000 0.477 66 L N 1.259 122.473 121.223 -0.015 0.000 2.333 66 L HA 0.762 5.102 4.340 0.000 0.000 0.263 66 L C 1.129 177.977 176.870 -0.036 0.000 1.014 66 L CA -0.816 54.003 54.840 -0.035 0.000 0.820 66 L CB 1.986 43.993 42.059 -0.086 0.000 1.352 66 L HN 0.807 nan 8.230 nan 0.000 0.421 67 G N 0.791 109.565 108.800 -0.043 0.000 2.305 67 G HA2 -0.301 3.659 3.960 0.000 0.000 0.287 67 G HA3 -0.301 3.659 3.960 0.000 0.000 0.287 67 G C 0.776 175.690 174.900 0.023 0.000 1.036 67 G CA 0.877 45.972 45.100 -0.009 0.000 0.887 67 G HN 0.733 nan 8.290 nan 0.000 0.505 68 I N -0.942 119.600 120.570 -0.047 0.000 2.394 68 I HA 0.043 4.214 4.170 0.000 0.000 0.251 68 I C 1.189 177.302 176.117 -0.006 0.000 1.136 68 I CA 0.820 62.105 61.300 -0.025 0.000 1.425 68 I CB 0.136 38.104 38.000 -0.052 0.000 1.079 68 I HN 0.452 nan 8.210 nan 0.000 0.425 69 H N -0.537 118.566 119.070 0.056 0.000 2.581 69 H HA 0.172 4.728 4.556 0.000 0.000 0.308 69 H C 1.409 176.817 175.328 0.132 0.000 1.040 69 H CA -0.082 56.014 56.048 0.080 0.000 1.231 69 H CB 1.146 30.952 29.762 0.073 0.000 1.396 69 H HN 0.148 nan 8.280 nan 0.000 0.467 70 S N 3.566 119.463 115.700 0.329 0.000 2.382 70 S HA -0.248 4.222 4.470 0.000 0.000 0.228 70 S C 1.946 176.852 174.600 0.510 0.000 1.027 70 S CA 1.004 59.477 58.200 0.455 0.000 0.991 70 S CB -0.120 63.408 63.200 0.547 0.000 0.823 70 S HN 0.740 nan 8.310 nan 0.000 0.469 71 R N 1.844 122.490 120.500 0.243 0.000 2.285 71 R HA 0.088 4.428 4.340 0.000 0.000 0.213 71 R C 0.196 176.585 176.300 0.149 0.000 1.068 71 R CA 0.946 57.069 56.100 0.039 0.000 1.004 71 R CB -0.632 29.491 30.300 -0.295 0.000 0.873 71 R HN 0.447 nan 8.270 nan 0.000 0.467 72 E N 0.948 121.338 120.200 0.316 0.000 2.110 72 E HA -0.030 4.320 4.350 0.000 0.000 0.300 72 E C -0.306 176.582 176.600 0.481 0.000 1.278 72 E CA -0.519 56.136 56.400 0.424 0.000 1.365 72 E CB -0.004 29.930 29.700 0.390 0.000 1.283 72 E HN 0.351 nan 8.360 nan 0.000 0.490 73 W N 0.622 122.033 121.300 0.184 0.000 2.350 73 W HA -0.163 4.498 4.660 0.000 0.000 0.289 73 W C 1.839 178.540 176.519 0.305 0.000 1.215 73 W CA 0.159 57.604 57.345 0.167 0.000 1.236 73 W CB -0.417 28.914 29.460 -0.215 0.000 1.130 73 W HN 0.428 nan 8.180 nan 0.000 0.541 74 I N 1.084 121.973 120.570 0.531 0.000 2.315 74 I HA -0.314 3.856 4.170 0.000 0.000 0.251 74 I C 2.577 178.840 176.117 0.243 0.000 1.125 74 I CA 2.486 64.041 61.300 0.425 0.000 1.392 74 I CB -0.980 37.215 38.000 0.324 0.000 1.065 74 I HN 0.052 nan 8.210 nan 0.000 0.424 75 T N -2.241 112.440 114.554 0.212 0.000 2.812 75 T HA -0.189 4.161 4.350 0.000 0.000 0.264 75 T C 1.819 176.512 174.700 -0.011 0.000 1.042 75 T CA 1.426 63.571 62.100 0.075 0.000 1.140 75 T CB -0.486 68.433 68.868 0.084 0.000 0.870 75 T HN 0.385 nan 8.240 nan 0.000 0.445 76 Q N 1.434 121.244 119.800 0.016 0.000 2.083 76 Q HA 0.340 4.680 4.340 0.000 0.000 0.198 76 Q C 2.738 178.713 176.000 -0.041 0.000 0.969 76 Q CA 1.541 57.280 55.803 -0.108 0.000 0.838 76 Q CB -0.768 27.764 28.738 -0.342 0.000 0.900 76 Q HN 0.712 nan 8.270 nan 0.000 0.436 77 A N 0.095 122.970 122.820 0.091 0.000 1.877 77 A HA -0.211 4.109 4.320 0.000 0.000 0.216 77 A C 2.251 179.856 177.584 0.035 0.000 1.186 77 A CA 1.986 54.091 52.037 0.113 0.000 0.620 77 A CB -1.091 18.017 19.000 0.179 0.000 0.822 77 A HN 0.377 nan 8.150 nan 0.000 0.443 78 T N -0.256 114.267 114.554 -0.052 0.000 2.759 78 T HA -0.068 4.283 4.350 0.000 0.000 0.269 78 T C 1.869 176.330 174.700 -0.397 0.000 1.042 78 T CA 1.473 63.435 62.100 -0.230 0.000 1.140 78 T CB -0.510 68.135 68.868 -0.371 0.000 0.864 78 T HN 0.605 nan 8.240 nan 0.000 0.455 79 G N 0.582 109.191 108.800 -0.318 0.000 2.421 79 G HA2 -0.101 3.859 3.960 0.000 0.000 0.217 79 G HA3 -0.101 3.859 3.960 0.000 0.000 0.217 79 G C 1.680 176.502 174.900 -0.131 0.000 1.143 79 G CA 0.463 45.397 45.100 -0.275 0.000 0.784 79 G HN 0.423 nan 8.290 nan 0.000 0.541 80 V N -0.474 119.363 119.914 -0.128 0.000 2.307 80 V HA -0.134 3.986 4.120 0.000 0.000 0.245 80 V C 2.235 178.276 176.094 -0.089 0.000 1.045 80 V CA 1.821 63.950 62.300 -0.285 0.000 1.024 80 V CB -0.491 31.071 31.823 -0.434 0.000 0.651 80 V HN 0.630 nan 8.190 nan 0.000 0.449 81 W N -0.144 121.104 121.300 -0.087 0.000 2.355 81 W HA -0.185 4.476 4.660 0.000 0.000 0.309 81 W C 2.236 178.631 176.519 -0.205 0.000 1.206 81 W CA 1.427 58.721 57.345 -0.086 0.000 1.284 81 W CB -0.335 29.101 29.460 -0.040 0.000 1.145 81 W HN 0.219 nan 8.180 nan 0.000 0.502 82 F N 0.859 120.701 119.950 -0.180 0.000 2.091 82 F HA -0.266 4.261 4.527 0.000 0.000 0.299 82 F C 2.550 177.513 175.800 -1.396 0.000 1.103 82 F CA 1.722 59.243 58.000 -0.798 0.000 1.228 82 F CB -1.697 36.899 39.000 -0.674 0.000 0.984 82 F HN 0.008 nan 8.300 nan 0.000 0.477 83 A N -0.395 122.091 122.820 -0.557 0.000 1.865 83 A HA -0.280 4.040 4.320 0.000 0.000 0.217 83 A C 2.248 179.674 177.584 -0.264 0.000 1.191 83 A CA 2.228 54.088 52.037 -0.296 0.000 0.623 83 A CB -0.759 18.420 19.000 0.298 0.000 0.826 83 A HN 0.252 nan 8.150 nan 0.000 0.444 84 K N 0.148 120.419 120.400 -0.216 0.000 2.009 84 K HA -0.186 4.134 4.320 0.000 0.000 0.210 84 K C 2.002 178.230 176.600 -0.620 0.000 1.049 84 K CA 2.183 58.265 56.287 -0.340 0.000 0.929 84 K CB -0.365 31.878 32.500 -0.428 0.000 0.714 84 K HN 0.253 nan 8.250 nan 0.000 0.440 85 K N -0.085 119.698 120.400 -1.027 0.000 2.059 85 K HA -0.158 4.162 4.320 0.000 0.000 0.212 85 K C 1.915 178.051 176.600 -0.774 0.000 1.050 85 K CA 1.870 57.461 56.287 -1.161 0.000 0.927 85 K CB -0.658 30.790 32.500 -1.753 0.000 0.714 85 K HN 0.159 nan 8.250 nan 0.000 0.447 86 F N 0.774 120.201 119.950 -0.872 0.000 2.126 86 F HA -0.185 4.342 4.527 0.000 0.000 0.299 86 F C 2.531 178.253 175.800 -0.130 0.000 1.096 86 F CA 1.780 59.428 58.000 -0.586 0.000 1.255 86 F CB -1.776 36.739 39.000 -0.810 0.000 0.997 86 F HN 0.335 nan 8.300 nan 0.000 0.479 87 T N -2.843 111.680 114.554 -0.052 0.000 2.985 87 T HA -0.068 4.282 4.350 0.000 0.000 0.266 87 T C 1.662 176.310 174.700 -0.087 0.000 1.076 87 T CA 0.927 62.928 62.100 -0.166 0.000 1.135 87 T CB -0.148 68.286 68.868 -0.723 0.000 0.890 87 T HN 0.071 nan 8.240 nan 0.000 0.480 88 E N 1.578 121.686 120.200 -0.153 0.000 2.107 88 E HA -0.044 4.307 4.350 0.000 0.000 0.191 88 E C 1.532 178.117 176.600 -0.025 0.000 0.982 88 E CA 1.134 57.467 56.400 -0.113 0.000 0.809 88 E CB -0.284 29.267 29.700 -0.248 0.000 0.756 88 E HN 0.566 nan 8.360 nan 0.000 0.459 89 D N -1.013 119.387 120.400 -0.001 0.000 2.366 89 D HA -0.038 4.602 4.640 0.000 0.000 0.205 89 D C 0.089 176.598 176.300 0.348 0.000 1.022 89 D CA -0.005 54.069 54.000 0.123 0.000 0.868 89 D CB -0.004 40.798 40.800 0.004 0.000 0.953 89 D HN 0.077 nan 8.370 nan 0.000 0.514 90 Y N 0.763 121.247 120.300 0.308 0.000 2.544 90 Y HA 0.327 4.877 4.550 0.000 0.000 0.330 90 Y C 1.527 177.477 175.900 0.084 0.000 1.136 90 Y CA 0.854 59.054 58.100 0.166 0.000 1.417 90 Y CB 0.532 39.032 38.460 0.067 0.000 1.229 90 Y HN 0.182 nan 8.280 nan 0.000 0.532 91 G N 4.326 112.651 108.800 -0.793 0.000 2.184 91 G HA2 -0.259 3.701 3.960 0.000 0.000 0.264 91 G HA3 -0.259 3.701 3.960 0.000 0.000 0.264 91 G C 0.699 175.485 174.900 -0.191 0.000 0.975 91 G CA 0.653 45.447 45.100 -0.510 0.000 0.642 91 G HN 0.575 nan 8.290 nan 0.000 0.536 92 Q N -0.470 119.272 119.800 -0.096 0.000 2.631 92 Q HA 0.155 4.495 4.340 0.000 0.000 0.220 92 Q C 0.505 176.504 176.000 -0.000 0.000 0.819 92 Q CA 0.558 56.344 55.803 -0.027 0.000 0.914 92 Q CB 0.050 28.793 28.738 0.008 0.000 1.248 92 Q HN 0.519 nan 8.270 nan 0.000 0.629 93 D N 2.776 123.212 120.400 0.059 0.000 2.339 93 D HA 0.071 4.711 4.640 0.000 0.000 0.256 93 D C -1.784 174.550 176.300 0.058 0.000 1.214 93 D CA -1.612 52.442 54.000 0.090 0.000 0.877 93 D CB 1.608 42.519 40.800 0.185 0.000 1.111 93 D HN -0.130 nan 8.370 nan 0.000 0.478 94 P HA -0.150 nan 4.420 nan 0.000 0.215 94 P C 1.273 178.573 177.300 0.001 0.000 1.153 94 P CA 0.647 63.738 63.100 -0.015 0.000 0.853 94 P CB 0.171 31.860 31.700 -0.018 0.000 0.788 95 S N -1.671 114.047 115.700 0.031 0.000 2.345 95 S HA -0.165 4.305 4.470 0.000 0.000 0.220 95 S C 1.790 176.437 174.600 0.079 0.000 1.031 95 S CA 0.895 59.114 58.200 0.031 0.000 0.996 95 S CB -1.069 62.139 63.200 0.013 0.000 0.882 95 S HN -0.013 nan 8.310 nan 0.000 0.445 96 F N 2.353 122.300 119.950 -0.005 0.000 2.186 96 F HA -0.022 4.505 4.527 0.000 0.000 0.299 96 F C 2.358 178.195 175.800 0.060 0.000 1.090 96 F CA 1.938 59.962 58.000 0.041 0.000 1.307 96 F CB -1.091 38.006 39.000 0.162 0.000 1.019 96 F HN 0.184 nan 8.300 nan 0.000 0.489 97 T N 0.589 115.103 114.554 -0.068 0.000 2.720 97 T HA -0.198 4.152 4.350 0.000 0.000 0.268 97 T C 2.253 176.889 174.700 -0.107 0.000 1.037 97 T CA 1.505 63.488 62.100 -0.195 0.000 1.144 97 T CB -0.857 67.824 68.868 -0.312 0.000 0.864 97 T HN 0.356 nan 8.240 nan 0.000 0.444 98 A N 1.023 123.795 122.820 -0.081 0.000 1.902 98 A HA -0.027 4.294 4.320 0.000 0.000 0.217 98 A C 2.279 179.820 177.584 -0.072 0.000 1.181 98 A CA 1.202 53.203 52.037 -0.058 0.000 0.623 98 A CB -0.793 18.181 19.000 -0.044 0.000 0.818 98 A HN 0.519 nan 8.150 nan 0.000 0.443 99 I N -1.037 119.470 120.570 -0.106 0.000 2.127 99 I HA -0.251 3.919 4.170 0.000 0.000 0.241 99 I C 2.244 178.257 176.117 -0.173 0.000 1.075 99 I CA 1.160 62.384 61.300 -0.127 0.000 1.334 99 I CB -0.258 37.671 38.000 -0.118 0.000 1.040 99 I HN 0.258 nan 8.210 nan 0.000 0.405 100 L N 0.196 121.244 121.223 -0.292 0.000 2.376 100 L HA -0.127 4.213 4.340 0.000 0.000 0.219 100 L C 1.685 178.482 176.870 -0.121 0.000 1.133 100 L CA 1.690 56.359 54.840 -0.286 0.000 0.816 100 L CB -0.901 40.858 42.059 -0.501 0.000 0.933 100 L HN 0.200 nan 8.230 nan 0.000 0.449 101 D N -1.931 118.459 120.400 -0.017 0.000 2.277 101 D HA -0.022 4.618 4.640 0.000 0.000 0.208 101 D C 1.998 178.287 176.300 -0.019 0.000 0.962 101 D CA 0.748 54.757 54.000 0.015 0.000 0.865 101 D CB 0.473 41.298 40.800 0.041 0.000 0.939 101 D HN 0.186 nan 8.370 nan 0.000 0.510 102 S N -0.936 114.744 115.700 -0.034 0.000 2.506 102 S HA 0.255 4.725 4.470 0.000 0.000 0.219 102 S C 0.749 175.339 174.600 -0.016 0.000 1.031 102 S CA -0.008 58.179 58.200 -0.022 0.000 0.911 102 S CB 1.079 64.266 63.200 -0.021 0.000 0.812 102 S HN 0.090 nan 8.310 nan 0.000 0.497 103 M N 1.082 120.662 119.600 -0.035 0.000 2.593 103 M HA 0.435 4.915 4.480 0.000 0.000 0.290 103 M C -1.865 174.412 176.300 -0.038 0.000 1.244 103 M CA -0.786 54.507 55.300 -0.012 0.000 0.857 103 M CB 2.000 34.601 32.600 0.001 0.000 1.738 103 M HN -0.161 nan 8.290 nan 0.000 0.461 104 D N 1.693 122.099 120.400 0.012 0.000 2.181 104 D HA 0.636 5.276 4.640 0.000 0.000 0.248 104 D C -0.901 175.392 176.300 -0.013 0.000 1.020 104 D CA -0.091 53.885 54.000 -0.040 0.000 0.891 104 D CB 1.673 42.490 40.800 0.029 0.000 1.187 104 D HN 0.380 nan 8.370 nan 0.000 0.443 105 I N 1.671 122.178 120.570 -0.105 0.000 2.406 105 I HA 0.299 4.469 4.170 0.000 0.000 0.290 105 I C -0.710 175.401 176.117 -0.010 0.000 0.999 105 I CA -0.737 60.587 61.300 0.041 0.000 1.124 105 I CB 1.021 38.982 38.000 -0.064 0.000 1.289 105 I HN 0.082 nan 8.210 nan 0.000 0.441 106 F N 6.962 127.142 119.950 0.383 0.000 2.388 106 F HA 0.450 4.977 4.527 0.000 0.000 0.358 106 F C -0.309 175.498 175.800 0.012 0.000 1.122 106 F CA -0.653 57.548 58.000 0.335 0.000 1.056 106 F CB 1.437 40.829 39.000 0.654 0.000 1.155 106 F HN 0.234 nan 8.300 nan 0.000 0.461 107 L N 4.158 125.495 121.223 0.190 0.000 2.316 107 L HA 0.417 4.757 4.340 0.000 0.000 0.280 107 L C -0.413 176.412 176.870 -0.076 0.000 1.006 107 L CA -0.256 54.616 54.840 0.053 0.000 0.836 107 L CB 1.266 43.532 42.059 0.344 0.000 1.221 107 L HN 0.583 nan 8.230 nan 0.000 0.418 108 E N 4.706 124.719 120.200 -0.313 0.000 2.035 108 E HA 0.221 4.571 4.350 0.000 0.000 0.271 108 E C 0.638 177.205 176.600 -0.055 0.000 0.953 108 E CA -0.153 56.163 56.400 -0.139 0.000 0.777 108 E CB 0.703 30.335 29.700 -0.114 0.000 1.104 108 E HN 0.788 nan 8.360 nan 0.000 0.408 109 I N 3.084 123.659 120.570 0.008 0.000 2.286 109 I HA -0.112 4.058 4.170 0.000 0.000 0.245 109 I C 0.422 176.504 176.117 -0.059 0.000 1.104 109 I CA 0.658 61.947 61.300 -0.019 0.000 1.397 109 I CB 0.352 38.364 38.000 0.020 0.000 1.072 109 I HN 0.298 nan 8.210 nan 0.000 0.417 110 V N 1.029 120.945 119.914 0.003 0.000 2.320 110 V HA 0.126 4.246 4.120 0.000 0.000 0.268 110 V C 0.827 176.957 176.094 0.061 0.000 1.021 110 V CA -0.185 62.078 62.300 -0.060 0.000 0.813 110 V CB 0.653 32.405 31.823 -0.118 0.000 1.054 110 V HN 0.176 nan 8.190 nan 0.000 0.444 111 T N 1.465 116.062 114.554 0.070 0.000 2.951 111 T HA -0.070 4.280 4.350 0.000 0.000 0.268 111 T C 1.085 175.870 174.700 0.142 0.000 1.073 111 T CA 1.395 63.580 62.100 0.142 0.000 1.134 111 T CB -0.158 68.820 68.868 0.185 0.000 0.884 111 T HN 0.530 nan 8.240 nan 0.000 0.479 112 N N 1.173 119.956 118.700 0.139 0.000 2.841 112 N HA 0.215 4.955 4.740 0.000 0.000 0.257 112 N C -2.140 173.509 175.510 0.231 0.000 1.396 112 N CA -2.348 50.811 53.050 0.182 0.000 0.823 112 N CB 1.332 39.943 38.487 0.207 0.000 1.162 112 N HN -0.032 nan 8.380 nan 0.000 0.503 113 P HA -0.049 nan 4.420 nan 0.000 0.218 113 P C 0.328 177.789 177.300 0.268 0.000 1.149 113 P CA 1.012 64.257 63.100 0.242 0.000 0.817 113 P CB 0.652 32.472 31.700 0.201 0.000 0.785 114 D N 0.228 120.765 120.400 0.229 0.000 2.097 114 D HA -0.087 4.553 4.640 0.000 0.000 0.197 114 D C 2.406 178.859 176.300 0.255 0.000 0.984 114 D CA 1.719 55.843 54.000 0.206 0.000 0.826 114 D CB -1.225 39.680 40.800 0.174 0.000 0.973 114 D HN 0.162 nan 8.370 nan 0.000 0.460 115 G N 0.031 109.029 108.800 0.330 0.000 2.442 115 G HA2 -0.282 3.678 3.960 0.000 0.000 0.219 115 G HA3 -0.282 3.678 3.960 0.000 0.000 0.219 115 G C 1.475 176.694 174.900 0.530 0.000 1.141 115 G CA 0.316 45.708 45.100 0.486 0.000 0.763 115 G HN 0.196 nan 8.290 nan 0.000 0.554 116 F N 2.359 122.496 119.950 0.311 0.000 2.113 116 F HA 0.143 4.670 4.527 0.000 0.000 0.297 116 F C 2.807 178.817 175.800 0.349 0.000 1.103 116 F CA 0.964 59.154 58.000 0.316 0.000 1.248 116 F CB -0.506 38.608 39.000 0.190 0.000 0.999 116 F HN 0.228 nan 8.300 nan 0.000 0.475 117 A N -0.074 122.895 122.820 0.249 0.000 1.892 117 A HA -0.288 4.032 4.320 0.000 0.000 0.218 117 A C 2.200 179.875 177.584 0.151 0.000 1.188 117 A CA 1.915 54.024 52.037 0.121 0.000 0.631 117 A CB -1.717 17.355 19.000 0.121 0.000 0.822 117 A HN 0.469 nan 8.150 nan 0.000 0.447 118 F N 1.679 121.648 119.950 0.032 0.000 2.216 118 F HA -0.164 4.363 4.527 0.000 0.000 0.300 118 F C 2.759 178.564 175.800 0.009 0.000 1.085 118 F CA 2.178 60.147 58.000 -0.053 0.000 1.326 118 F CB -0.399 38.455 39.000 -0.244 0.000 1.027 118 F HN 0.382 nan 8.300 nan 0.000 0.497 119 T N -3.738 110.936 114.554 0.199 0.000 2.995 119 T HA -0.154 4.196 4.350 0.000 0.000 0.269 119 T C 1.636 176.325 174.700 -0.019 0.000 1.091 119 T CA 1.693 63.858 62.100 0.108 0.000 1.128 119 T CB -0.724 68.327 68.868 0.304 0.000 0.891 119 T HN 0.379 nan 8.240 nan 0.000 0.492 120 H N 1.410 120.500 119.070 0.032 0.000 2.403 120 H HA 0.142 4.698 4.556 0.000 0.000 0.298 120 H C 2.749 178.025 175.328 -0.085 0.000 1.059 120 H CA 1.693 57.744 56.048 0.005 0.000 1.363 120 H CB 0.196 29.866 29.762 -0.153 0.000 1.410 120 H HN 0.583 nan 8.280 nan 0.000 0.528 121 S N -0.902 114.760 115.700 -0.063 0.000 2.452 121 S HA 0.015 4.485 4.470 0.000 0.000 0.225 121 S C 1.708 176.126 174.600 -0.304 0.000 1.057 121 S CA 0.224 58.333 58.200 -0.151 0.000 0.949 121 S CB 0.412 63.535 63.200 -0.130 0.000 0.836 121 S HN 0.197 nan 8.310 nan 0.000 0.518 122 Q N 0.663 120.097 119.800 -0.609 0.000 2.548 122 Q HA 0.366 4.706 4.340 0.000 0.000 0.230 122 Q C -0.253 175.387 176.000 -0.599 0.000 0.899 122 Q CA 0.471 55.814 55.803 -0.766 0.000 0.936 122 Q CB 0.155 27.990 28.738 -1.506 0.000 1.114 122 Q HN 0.502 nan 8.270 nan 0.000 0.606 123 N N 0.579 118.902 118.700 -0.628 0.000 2.581 123 N HA 0.116 4.856 4.740 0.000 0.000 0.279 123 N C 0.098 175.580 175.510 -0.047 0.000 1.124 123 N CA 0.026 52.974 53.050 -0.171 0.000 0.833 123 N CB 1.406 39.991 38.487 0.163 0.000 1.338 123 N HN -0.134 nan 8.380 nan 0.000 0.533 124 R N 3.214 123.627 120.500 -0.146 0.000 2.193 124 R HA 0.119 4.460 4.340 0.000 0.000 0.229 124 R C 0.550 176.712 176.300 -0.231 0.000 1.110 124 R CA 1.582 57.511 56.100 -0.284 0.000 0.988 124 R CB -0.157 29.898 30.300 -0.408 0.000 0.871 124 R HN 0.667 nan 8.270 nan 0.000 0.458 125 L N -0.214 120.961 121.223 -0.080 0.000 2.818 125 L HA 0.241 4.581 4.340 0.000 0.000 0.243 125 L C 0.162 177.029 176.870 -0.006 0.000 1.185 125 L CA -0.744 54.038 54.840 -0.097 0.000 0.988 125 L CB -0.062 41.954 42.059 -0.071 0.000 1.292 125 L HN 0.199 nan 8.230 nan 0.000 0.519 126 W N 2.281 123.574 121.300 -0.011 0.000 2.210 126 W HA 0.005 4.665 4.660 0.000 0.000 0.330 126 W C 1.029 177.552 176.519 0.007 0.000 1.334 126 W CA 0.325 57.712 57.345 0.070 0.000 1.227 126 W CB 0.823 30.465 29.460 0.304 0.000 1.178 126 W HN 0.240 nan 8.180 nan 0.000 0.560 127 R N 3.427 123.537 120.500 -0.649 0.000 2.225 127 R HA 0.080 4.421 4.340 0.000 0.000 0.194 127 R C 0.507 176.635 176.300 -0.286 0.000 0.949 127 R CA 0.289 56.139 56.100 -0.416 0.000 1.088 127 R CB 0.215 30.202 30.300 -0.521 0.000 1.106 127 R HN 0.332 nan 8.270 nan 0.000 0.566 128 K N 0.857 120.840 120.400 -0.695 0.000 2.318 128 K HA 0.120 4.440 4.320 0.000 0.000 0.243 128 K C 0.377 177.115 176.600 0.231 0.000 1.047 128 K CA 0.124 56.295 56.287 -0.192 0.000 0.937 128 K CB 0.678 33.004 32.500 -0.290 0.000 1.225 128 K HN 0.122 nan 8.250 nan 0.000 0.506 129 T N -0.938 113.751 114.554 0.224 0.000 2.681 129 T HA 0.122 4.472 4.350 0.000 0.000 0.333 129 T C 0.837 175.716 174.700 0.298 0.000 1.049 129 T CA -0.316 61.926 62.100 0.236 0.000 1.002 129 T CB 0.423 69.347 68.868 0.093 0.000 1.161 129 T HN 0.363 nan 8.240 nan 0.000 0.519 130 R N 0.398 120.957 120.500 0.098 0.000 2.613 130 R HA 0.247 4.587 4.340 0.000 0.000 0.361 130 R C 0.652 176.809 176.300 -0.238 0.000 1.072 130 R CA -0.181 55.880 56.100 -0.065 0.000 1.089 130 R CB -0.234 29.986 30.300 -0.133 0.000 1.343 130 R HN 0.855 nan 8.270 nan 0.000 0.571 131 S N 0.092 115.524 115.700 -0.446 0.000 2.585 131 S HA 0.408 4.878 4.470 0.000 0.000 0.273 131 S C 0.749 174.993 174.600 -0.592 0.000 1.339 131 S CA -0.532 56.967 58.200 -1.167 0.000 1.028 131 S CB 1.479 64.131 63.200 -0.913 0.000 0.906 131 S HN 0.075 nan 8.310 nan 0.000 0.528 137 L N 1.209 122.419 121.223 -0.022 0.000 2.022 137 L HA 0.167 4.507 4.340 0.000 0.000 0.204 137 L C 1.379 178.237 176.870 -0.019 0.000 1.076 137 L CA 1.075 55.905 54.840 -0.017 0.000 0.749 137 L CB -0.728 41.324 42.059 -0.013 0.000 0.903 137 L HN 0.694 nan 8.230 nan 0.000 0.439 138 c N 2.050 120.634 118.600 -0.028 0.000 2.421 138 c HA 0.124 4.694 4.570 0.000 0.000 0.401 138 c C 0.676 174.759 174.090 -0.011 0.000 1.493 138 c CA -0.850 55.465 56.329 -0.023 0.000 1.416 138 c CB -1.836 40.622 42.510 -0.086 0.000 2.451 138 c HN 0.064 nan 8.230 nan 0.000 0.624 139 V N 4.880 124.838 119.914 0.073 0.000 2.539 139 V HA 0.853 4.973 4.120 0.000 0.000 0.292 139 V C 0.730 176.960 176.094 0.227 0.000 1.045 139 V CA 0.668 63.013 62.300 0.075 0.000 0.945 139 V CB 0.957 32.736 31.823 -0.072 0.000 0.993 139 V HN 1.348 nan 8.190 nan 0.000 0.464 140 G N 2.913 111.791 108.800 0.130 0.000 2.692 140 G HA2 0.044 4.004 3.960 0.000 0.000 0.686 140 G HA3 0.044 4.004 3.960 0.000 0.000 0.686 140 G C -1.183 173.824 174.900 0.179 0.000 1.243 140 G CA -0.470 44.737 45.100 0.178 0.000 0.782 140 G HN 0.891 nan 8.290 nan 0.000 0.625 141 V N 1.607 121.587 119.914 0.110 0.000 2.628 141 V HA 0.519 4.639 4.120 0.000 0.000 0.306 141 V C 0.107 176.230 176.094 0.048 0.000 1.045 141 V CA -0.621 61.720 62.300 0.068 0.000 0.905 141 V CB 1.916 33.694 31.823 -0.074 0.000 0.997 141 V HN 0.916 nan 8.190 nan 0.000 0.436 142 D N 3.063 123.490 120.400 0.046 0.000 2.349 142 D HA 0.193 4.833 4.640 0.000 0.000 0.266 142 D C 1.000 177.399 176.300 0.166 0.000 1.293 142 D CA 0.424 54.499 54.000 0.125 0.000 0.926 142 D CB 1.689 42.560 40.800 0.118 0.000 1.090 142 D HN 0.666 nan 8.370 nan 0.000 0.502 143 A N 4.469 127.405 122.820 0.192 0.000 2.070 143 A HA -0.199 4.121 4.320 0.000 0.000 0.220 143 A C 1.784 179.567 177.584 0.332 0.000 1.159 143 A CA 0.802 52.932 52.037 0.154 0.000 0.656 143 A CB -0.162 18.916 19.000 0.131 0.000 0.800 143 A HN 0.535 nan 8.150 nan 0.000 0.453 144 N N -0.594 118.336 118.700 0.384 0.000 2.313 144 N HA 0.057 4.797 4.740 0.000 0.000 0.207 144 N C 0.857 176.621 175.510 0.424 0.000 1.141 144 N CA 0.118 53.451 53.050 0.473 0.000 0.830 144 N CB 0.068 38.766 38.487 0.353 0.000 1.008 144 N HN 0.194 nan 8.380 nan 0.000 0.481 145 R N -0.860 119.852 120.500 0.354 0.000 2.535 145 R HA 0.229 4.569 4.340 0.000 0.000 0.323 145 R C 0.475 176.960 176.300 0.309 0.000 0.979 145 R CA -0.067 56.196 56.100 0.272 0.000 1.120 145 R CB -0.314 30.079 30.300 0.155 0.000 1.306 145 R HN 0.264 nan 8.270 nan 0.000 0.540 146 N N -0.207 118.683 118.700 0.317 0.000 2.236 146 N HA 0.014 4.754 4.740 0.000 0.000 0.196 146 N C -0.667 174.866 175.510 0.039 0.000 1.114 146 N CA -0.103 53.057 53.050 0.183 0.000 0.859 146 N CB 0.457 38.894 38.487 -0.084 0.000 0.982 146 N HN -0.017 nan 8.380 nan 0.000 0.493 147 W N 0.820 122.168 121.300 0.080 0.000 2.283 147 W HA 0.246 4.906 4.660 0.000 0.000 0.341 147 W C 0.534 177.079 176.519 0.043 0.000 1.206 147 W CA -0.630 56.680 57.345 -0.058 0.000 1.294 147 W CB 0.348 29.774 29.460 -0.058 0.000 1.154 147 W HN -0.079 nan 8.180 nan 0.000 0.613 148 D N 1.755 122.287 120.400 0.220 0.000 2.713 148 D HA 0.398 5.038 4.640 0.000 0.000 0.229 148 D C -0.909 175.561 176.300 0.283 0.000 1.136 148 D CA 0.138 54.254 54.000 0.192 0.000 1.010 148 D CB -0.528 40.348 40.800 0.127 0.000 1.084 148 D HN 0.370 nan 8.370 nan 0.000 0.495 149 A N 0.968 123.884 122.820 0.160 0.000 2.684 149 A HA 0.565 4.885 4.320 0.000 0.000 0.289 149 A C 0.841 178.085 177.584 -0.567 0.000 1.139 149 A CA -0.295 51.672 52.037 -0.118 0.000 0.793 149 A CB 0.462 19.535 19.000 0.122 0.000 1.334 149 A HN 0.426 nan 8.150 nan 0.000 0.408 150 G N 1.015 109.340 108.800 -0.793 0.000 2.305 150 G HA2 -0.214 3.746 3.960 0.000 0.000 0.287 150 G HA3 -0.214 3.746 3.960 0.000 0.000 0.287 150 G C 0.096 174.868 174.900 -0.212 0.000 1.036 150 G CA 0.489 45.184 45.100 -0.673 0.000 0.887 150 G HN 1.751 nan 8.290 nan 0.000 0.505 151 F N 0.653 120.477 119.950 -0.210 0.000 2.608 151 F HA 0.382 4.909 4.527 0.000 0.000 0.380 151 F C 1.578 177.262 175.800 -0.194 0.000 1.083 151 F CA 1.488 59.395 58.000 -0.155 0.000 1.266 151 F CB 0.525 39.445 39.000 -0.132 0.000 1.076 151 F HN 1.069 nan 8.300 nan 0.000 0.574 152 G N 3.254 111.433 108.800 -1.036 0.000 2.225 152 G HA2 -0.325 3.635 3.960 0.000 0.000 0.254 152 G HA3 -0.325 3.635 3.960 0.000 0.000 0.254 152 G C 0.508 175.254 174.900 -0.257 0.000 0.988 152 G CA 0.313 44.933 45.100 -0.801 0.000 0.625 152 G HN 0.691 nan 8.290 nan 0.000 0.527 153 K N 1.040 121.346 120.400 -0.157 0.000 2.132 153 K HA 0.705 5.025 4.320 0.000 0.000 0.240 153 K C 1.171 177.770 176.600 -0.001 0.000 1.036 153 K CA 0.401 56.666 56.287 -0.037 0.000 0.888 153 K CB 0.101 32.613 32.500 0.020 0.000 1.071 153 K HN 0.884 nan 8.250 nan 0.000 0.502 154 A N 0.166 123.001 122.820 0.025 0.000 2.555 154 A HA 0.373 4.693 4.320 0.000 0.000 0.233 154 A C 1.124 178.731 177.584 0.038 0.000 1.060 154 A CA 0.903 52.955 52.037 0.026 0.000 0.759 154 A CB -1.035 17.981 19.000 0.027 0.000 0.995 154 A HN 0.939 nan 8.150 nan 0.000 0.506 155 G N -0.388 108.421 108.800 0.015 0.000 2.141 155 G HA2 0.265 4.225 3.960 0.000 0.000 0.242 155 G HA3 0.265 4.225 3.960 0.000 0.000 0.242 155 G C 0.265 175.170 174.900 0.007 0.000 0.982 155 G CA 0.611 45.716 45.100 0.009 0.000 0.662 155 G HN 2.382 nan 8.290 nan 0.000 0.527 156 A N -0.949 121.876 122.820 0.010 0.000 2.515 156 A HA 0.934 5.254 4.320 0.000 0.000 0.296 156 A C -0.067 177.508 177.584 -0.015 0.000 1.094 156 A CA 0.514 52.560 52.037 0.015 0.000 0.718 156 A CB 1.729 20.773 19.000 0.073 0.000 1.307 156 A HN 1.617 nan 8.150 nan 0.000 0.408 157 S N -0.307 115.325 115.700 -0.114 0.000 2.509 157 S HA 0.485 4.956 4.470 0.000 0.000 0.297 157 S C 0.982 175.341 174.600 -0.401 0.000 1.118 157 S CA 0.197 58.306 58.200 -0.152 0.000 1.074 157 S CB 1.115 64.256 63.200 -0.098 0.000 1.038 157 S HN 1.589 nan 8.310 nan 0.000 0.498 158 S N 2.462 118.034 115.700 -0.214 0.000 2.575 158 S HA 0.161 4.632 4.470 0.000 0.000 0.215 158 S C 0.585 175.178 174.600 -0.012 0.000 0.966 158 S CA -0.237 57.880 58.200 -0.139 0.000 0.911 158 S CB -0.104 63.149 63.200 0.089 0.000 0.780 158 S HN 0.563 nan 8.310 nan 0.000 0.514 159 S N 2.408 118.051 115.700 -0.095 0.000 2.438 159 S HA 0.449 4.919 4.470 0.000 0.000 0.293 159 S C -1.970 172.292 174.600 -0.563 0.000 1.141 159 S CA -1.635 56.425 58.200 -0.234 0.000 1.080 159 S CB 1.081 64.187 63.200 -0.156 0.000 0.978 159 S HN 0.035 nan 8.310 nan 0.000 0.479 160 P HA -0.005 nan 4.420 nan 0.000 0.219 160 P C 0.714 177.702 177.300 -0.520 0.000 1.146 160 P CA 0.887 63.246 63.100 -1.235 0.000 0.808 160 P CB 0.009 31.259 31.700 -0.749 0.000 0.779 161 c N -1.659 116.751 118.600 -0.316 0.000 2.626 161 c HA 0.207 4.777 4.570 0.000 0.000 0.266 161 c C 1.453 175.458 174.090 -0.142 0.000 1.317 161 c CA -0.060 56.168 56.329 -0.169 0.000 1.716 161 c CB -1.554 40.884 42.510 -0.120 0.000 1.819 161 c HN 0.240 nan 8.230 nan 0.000 0.578 162 S N 0.442 116.048 115.700 -0.157 0.000 2.608 162 S HA 0.287 4.757 4.470 0.000 0.000 0.291 162 S C 0.829 175.355 174.600 -0.122 0.000 1.146 162 S CA -0.214 57.912 58.200 -0.124 0.000 1.043 162 S CB 0.929 64.063 63.200 -0.110 0.000 1.037 162 S HN 0.297 nan 8.310 nan 0.000 0.520 163 E N 1.488 121.598 120.200 -0.150 0.000 2.268 163 E HA -0.048 4.302 4.350 0.000 0.000 0.195 163 E C 1.237 177.749 176.600 -0.148 0.000 0.995 163 E CA 1.424 57.703 56.400 -0.201 0.000 0.836 163 E CB -0.306 29.258 29.700 -0.227 0.000 0.763 163 E HN 0.868 nan 8.360 nan 0.000 0.491 164 T N -2.052 112.444 114.554 -0.097 0.000 3.248 164 T HA 0.054 4.404 4.350 0.000 0.000 0.271 164 T C 0.225 174.910 174.700 -0.026 0.000 1.005 164 T CA -0.695 61.373 62.100 -0.053 0.000 0.902 164 T CB -0.694 68.126 68.868 -0.080 0.000 1.102 164 T HN -0.076 nan 8.240 nan 0.000 0.548 165 Y N 4.495 124.693 120.300 -0.168 0.000 2.729 165 Y HA 0.108 4.658 4.550 0.000 0.000 0.331 165 Y C 1.248 177.061 175.900 -0.145 0.000 1.208 165 Y CA -0.768 57.192 58.100 -0.233 0.000 1.521 165 Y CB 0.324 38.675 38.460 -0.182 0.000 1.233 165 Y HN 0.509 nan 8.280 nan 0.000 0.539 166 H N 3.660 122.461 119.070 -0.449 0.000 2.548 166 H HA 0.417 4.973 4.556 0.000 0.000 0.265 166 H C 1.116 176.166 175.328 -0.463 0.000 0.969 166 H CA -0.370 55.438 56.048 -0.401 0.000 1.155 166 H CB -0.494 28.951 29.762 -0.530 0.000 1.394 166 H HN 0.893 nan 8.280 nan 0.000 0.570 167 G N 0.393 108.549 108.800 -1.074 0.000 2.796 167 G HA2 -0.311 3.649 3.960 0.000 0.000 0.571 167 G HA3 -0.311 3.649 3.960 0.000 0.000 0.571 167 G C 0.366 175.200 174.900 -0.111 0.000 1.370 167 G CA -0.092 44.577 45.100 -0.719 0.000 0.856 167 G HN 0.280 nan 8.290 nan 0.000 0.538 168 K N -0.554 119.814 120.400 -0.053 0.000 2.148 168 K HA 0.210 4.530 4.320 0.000 0.000 0.204 168 K C 0.765 177.521 176.600 0.259 0.000 1.050 168 K CA 2.423 58.803 56.287 0.156 0.000 0.942 168 K CB -0.195 32.415 32.500 0.184 0.000 0.724 168 K HN 0.861 nan 8.250 nan 0.000 0.446 169 Y N -4.843 115.466 120.300 0.016 0.000 2.677 169 Y HA 0.588 5.138 4.550 0.000 0.000 0.334 169 Y C -1.126 174.283 175.900 -0.817 0.000 1.196 169 Y CA -2.301 55.581 58.100 -0.363 0.000 1.059 169 Y CB 0.508 38.819 38.460 -0.248 0.000 1.315 169 Y HN -0.192 nan 8.280 nan 0.000 0.455 170 A N 1.924 123.927 122.820 -1.362 0.000 2.546 170 A HA 0.290 4.610 4.320 0.000 0.000 0.243 170 A C 0.447 177.771 177.584 -0.433 0.000 1.063 170 A CA 0.692 52.105 52.037 -1.040 0.000 0.757 170 A CB -1.201 17.312 19.000 -0.812 0.000 0.991 170 A HN 1.120 nan 8.150 nan 0.000 0.503 171 N N 0.309 118.748 118.700 -0.436 0.000 2.850 171 N HA -0.270 4.470 4.740 0.000 0.000 0.249 171 N C 1.094 176.417 175.510 -0.311 0.000 1.060 171 N CA 0.896 53.722 53.050 -0.373 0.000 0.825 171 N CB -1.495 36.827 38.487 -0.275 0.000 1.132 171 N HN 1.026 nan 8.380 nan 0.000 0.564 172 S N -0.487 114.891 115.700 -0.536 0.000 2.399 172 S HA -0.145 4.325 4.470 0.000 0.000 0.231 172 S C 0.661 175.064 174.600 -0.328 0.000 1.022 172 S CA 0.829 58.601 58.200 -0.712 0.000 0.983 172 S CB 0.176 62.697 63.200 -1.130 0.000 0.803 172 S HN 0.224 nan 8.310 nan 0.000 0.480 173 E N 1.269 121.296 120.200 -0.287 0.000 2.259 173 E HA 0.246 4.596 4.350 0.000 0.000 0.281 173 E C 0.887 177.392 176.600 -0.158 0.000 1.027 173 E CA -0.186 56.106 56.400 -0.180 0.000 0.838 173 E CB 1.636 31.234 29.700 -0.170 0.000 1.066 173 E HN 0.103 nan 8.360 nan 0.000 0.401 174 V N 3.601 123.477 119.914 -0.063 0.000 2.515 174 V HA -0.260 3.860 4.120 0.000 0.000 0.250 174 V C 1.317 177.368 176.094 -0.072 0.000 1.058 174 V CA 1.937 64.207 62.300 -0.050 0.000 1.064 174 V CB -0.027 31.803 31.823 0.013 0.000 0.675 174 V HN 0.553 nan 8.190 nan 0.000 0.461 175 E N -0.227 119.941 120.200 -0.052 0.000 2.153 175 E HA -0.144 4.207 4.350 0.000 0.000 0.194 175 E C 2.028 178.553 176.600 -0.124 0.000 0.988 175 E CA 1.557 57.938 56.400 -0.032 0.000 0.811 175 E CB -0.238 29.479 29.700 0.029 0.000 0.746 175 E HN 0.559 nan 8.360 nan 0.000 0.466 176 V N 0.636 120.370 119.914 -0.300 0.000 2.331 176 V HA -0.147 3.973 4.120 0.000 0.000 0.242 176 V C 2.239 177.935 176.094 -0.664 0.000 1.034 176 V CA 1.452 63.335 62.300 -0.695 0.000 1.027 176 V CB -0.354 30.874 31.823 -0.991 0.000 0.667 176 V HN 0.161 nan 8.190 nan 0.000 0.457 177 K N 0.377 120.513 120.400 -0.439 0.000 2.103 177 K HA -0.198 4.122 4.320 0.000 0.000 0.207 177 K C 2.309 178.791 176.600 -0.197 0.000 1.048 177 K CA 1.890 57.992 56.287 -0.309 0.000 0.930 177 K CB -0.209 32.181 32.500 -0.183 0.000 0.716 177 K HN 0.422 nan 8.250 nan 0.000 0.444 178 S N 1.026 116.646 115.700 -0.134 0.000 2.370 178 S HA -0.153 4.317 4.470 0.000 0.000 0.226 178 S C 1.874 176.466 174.600 -0.013 0.000 1.033 178 S CA 1.579 59.755 58.200 -0.041 0.000 1.011 178 S CB -0.242 62.949 63.200 -0.015 0.000 0.852 178 S HN 0.297 nan 8.310 nan 0.000 0.457 179 I N 0.735 121.254 120.570 -0.086 0.000 2.233 179 I HA -0.114 4.056 4.170 0.000 0.000 0.243 179 I C 2.222 178.257 176.117 -0.138 0.000 1.093 179 I CA 0.699 61.934 61.300 -0.109 0.000 1.380 179 I CB -0.568 37.408 38.000 -0.041 0.000 1.067 179 I HN 0.120 nan 8.210 nan 0.000 0.413 180 V N 1.151 120.883 119.914 -0.304 0.000 2.252 180 V HA -0.354 3.766 4.120 0.000 0.000 0.249 180 V C 2.182 178.278 176.094 0.004 0.000 1.056 180 V CA 2.263 64.374 62.300 -0.315 0.000 1.022 180 V CB -0.701 30.801 31.823 -0.535 0.000 0.641 180 V HN 0.415 nan 8.190 nan 0.000 0.445 181 D N -0.749 119.649 120.400 -0.003 0.000 2.116 181 D HA -0.212 4.428 4.640 0.000 0.000 0.193 181 D C 1.873 178.254 176.300 0.134 0.000 0.998 181 D CA 1.656 55.699 54.000 0.071 0.000 0.836 181 D CB -0.403 40.435 40.800 0.063 0.000 0.951 181 D HN 0.460 nan 8.370 nan 0.000 0.449 182 F N 1.349 121.305 119.950 0.010 0.000 2.075 182 F HA -0.211 4.316 4.527 0.000 0.000 0.297 182 F C 2.300 178.157 175.800 0.094 0.000 1.113 182 F CA 1.106 59.135 58.000 0.049 0.000 1.218 182 F CB -0.432 38.586 39.000 0.030 0.000 0.984 182 F HN -0.207 nan 8.300 nan 0.000 0.472 183 V N 0.807 120.760 119.914 0.065 0.000 2.332 183 V HA -0.333 3.787 4.120 0.000 0.000 0.248 183 V C 2.328 178.525 176.094 0.171 0.000 1.055 183 V CA 2.368 64.668 62.300 0.001 0.000 1.038 183 V CB -0.757 31.024 31.823 -0.070 0.000 0.651 183 V HN 0.309 nan 8.190 nan 0.000 0.450 184 K N -0.389 120.128 120.400 0.195 0.000 2.097 184 K HA -0.147 4.173 4.320 0.000 0.000 0.205 184 K C 1.901 178.561 176.600 0.100 0.000 1.050 184 K CA 1.506 57.893 56.287 0.167 0.000 0.938 184 K CB -0.262 32.352 32.500 0.191 0.000 0.718 184 K HN 0.440 nan 8.250 nan 0.000 0.442 185 D N 0.053 120.488 120.400 0.057 0.000 2.084 185 D HA -0.150 4.490 4.640 0.000 0.000 0.196 185 D C 1.817 178.105 176.300 -0.019 0.000 0.985 185 D CA 1.202 55.207 54.000 0.008 0.000 0.826 185 D CB -0.411 40.380 40.800 -0.014 0.000 0.978 185 D HN 0.287 nan 8.370 nan 0.000 0.456 186 H N -0.167 118.796 119.070 -0.178 0.000 2.252 186 H HA -0.165 4.391 4.556 0.000 0.000 0.292 186 H C 1.410 176.709 175.328 -0.050 0.000 1.082 186 H CA 3.065 59.008 56.048 -0.176 0.000 1.229 186 H CB -0.307 29.316 29.762 -0.232 0.000 1.353 186 H HN 0.265 nan 8.280 nan 0.000 0.488 187 G N -0.387 108.579 108.800 0.276 0.000 2.184 187 G HA2 -0.338 3.623 3.960 0.000 0.000 0.264 187 G HA3 -0.338 3.623 3.960 0.000 0.000 0.264 187 G C 0.446 175.471 174.900 0.208 0.000 0.975 187 G CA 0.678 45.887 45.100 0.182 0.000 0.642 187 G HN 0.661 nan 8.290 nan 0.000 0.536 188 N N -0.537 118.395 118.700 0.387 0.000 2.622 188 N HA 0.422 5.162 4.740 0.000 0.000 0.304 188 N C -0.682 174.938 175.510 0.183 0.000 1.844 188 N CA -0.578 52.613 53.050 0.236 0.000 0.886 188 N CB 0.003 38.548 38.487 0.097 0.000 1.366 188 N HN 0.124 nan 8.380 nan 0.000 0.491 189 F N 0.711 120.783 119.950 0.203 0.000 2.404 189 F HA 0.417 4.944 4.527 0.000 0.000 0.345 189 F C 1.619 177.546 175.800 0.211 0.000 1.110 189 F CA -0.408 57.705 58.000 0.188 0.000 1.130 189 F CB 1.599 40.711 39.000 0.187 0.000 1.129 189 F HN -0.098 nan 8.300 nan 0.000 0.500 190 K N 2.123 122.773 120.400 0.416 0.000 2.350 190 K HA 0.391 4.711 4.320 0.000 0.000 0.196 190 K C 0.059 176.961 176.600 0.504 0.000 1.084 190 K CA 0.315 56.830 56.287 0.381 0.000 0.967 190 K CB 0.639 33.332 32.500 0.321 0.000 0.950 190 K HN 0.510 nan 8.250 nan 0.000 0.512 191 A N 0.985 124.142 122.820 0.563 0.000 2.386 191 A HA 0.688 5.009 4.320 0.000 0.000 0.311 191 A C -1.701 176.300 177.584 0.694 0.000 1.068 191 A CA -0.520 51.888 52.037 0.618 0.000 0.743 191 A CB 1.048 20.372 19.000 0.540 0.000 1.258 191 A HN 0.127 nan 8.150 nan 0.000 0.429 192 F N 2.577 122.828 119.950 0.501 0.000 2.612 192 F HA 0.623 5.150 4.527 0.000 0.000 0.332 192 F C -1.360 174.756 175.800 0.526 0.000 1.167 192 F CA -0.611 57.696 58.000 0.511 0.000 0.970 192 F CB 1.265 40.459 39.000 0.323 0.000 1.234 192 F HN 0.438 nan 8.300 nan 0.000 0.453 193 L N 5.234 126.715 121.223 0.430 0.000 2.325 193 L HA 0.576 4.916 4.340 0.000 0.000 0.281 193 L C -0.428 176.657 176.870 0.359 0.000 1.004 193 L CA -0.640 54.497 54.840 0.495 0.000 0.823 193 L CB 1.870 44.221 42.059 0.486 0.000 1.236 193 L HN 0.432 nan 8.230 nan 0.000 0.415 194 S N 4.258 120.252 115.700 0.489 0.000 2.451 194 S HA 0.621 5.091 4.470 0.000 0.000 0.301 194 S C -0.287 174.627 174.600 0.524 0.000 1.116 194 S CA -0.577 57.895 58.200 0.454 0.000 1.093 194 S CB 1.673 65.189 63.200 0.527 0.000 1.017 194 S HN 0.292 nan 8.310 nan 0.000 0.482 195 I N 4.215 125.004 120.570 0.365 0.000 2.330 195 I HA 0.391 4.561 4.170 0.000 0.000 0.289 195 I C 0.401 176.668 176.117 0.251 0.000 1.001 195 I CA -0.212 61.285 61.300 0.330 0.000 1.193 195 I CB 0.282 38.349 38.000 0.112 0.000 1.345 195 I HN 0.639 nan 8.210 nan 0.000 0.461 196 H N 3.424 122.663 119.070 0.282 0.000 2.812 196 H HA 0.697 5.253 4.556 0.000 0.000 0.355 196 H C -0.301 175.202 175.328 0.291 0.000 1.207 196 H CA -0.669 55.551 56.048 0.286 0.000 1.217 196 H CB 2.681 32.614 29.762 0.286 0.000 1.874 196 H HN 0.602 nan 8.280 nan 0.000 0.581 197 S N 0.241 116.210 115.700 0.448 0.000 2.541 197 S HA 0.513 4.983 4.470 0.000 0.000 0.271 197 S C -1.470 173.351 174.600 0.367 0.000 1.133 197 S CA -0.847 57.586 58.200 0.388 0.000 0.876 197 S CB 1.675 65.113 63.200 0.397 0.000 1.105 197 S HN 0.654 nan 8.310 nan 0.000 0.470 198 Y N -0.805 119.547 120.300 0.087 0.000 2.662 198 Y HA 0.924 5.474 4.550 0.000 0.000 0.335 198 Y C 0.609 176.473 175.900 -0.060 0.000 1.066 198 Y CA -0.842 57.248 58.100 -0.017 0.000 1.116 198 Y CB 1.434 39.803 38.460 -0.151 0.000 1.308 198 Y HN 0.702 nan 8.280 nan 0.000 0.502 199 S N -1.347 114.418 115.700 0.109 0.000 4.058 199 S HA -0.095 4.375 4.470 0.000 0.000 0.080 199 S C -0.655 173.855 174.600 -0.151 0.000 0.810 199 S CA 0.104 58.297 58.200 -0.012 0.000 1.288 199 S CB -0.712 62.401 63.200 -0.145 0.000 0.718 199 S HN 0.794 nan 8.310 nan 0.000 0.739 200 Q N 0.493 120.111 119.800 -0.304 0.000 2.440 200 Q HA -0.135 4.205 4.340 0.000 0.000 0.325 200 Q C -1.202 174.248 176.000 -0.918 0.000 1.454 200 Q CA 0.849 56.107 55.803 -0.908 0.000 0.828 200 Q CB -1.287 27.096 28.738 -0.592 0.000 1.104 200 Q HN 0.601 nan 8.270 nan 0.000 0.358 201 L N 0.924 121.784 121.223 -0.606 0.000 2.434 201 L HA 0.730 5.070 4.340 0.000 0.000 0.260 201 L C -1.034 175.902 176.870 0.111 0.000 0.983 201 L CA -1.193 53.563 54.840 -0.139 0.000 0.820 201 L CB 1.682 43.665 42.059 -0.128 0.000 1.361 201 L HN 0.187 nan 8.230 nan 0.000 0.410 202 L N 3.698 125.006 121.223 0.143 0.000 2.343 202 L HA 0.673 5.013 4.340 0.000 0.000 0.278 202 L C -1.354 175.538 176.870 0.037 0.000 0.996 202 L CA -0.044 54.765 54.840 -0.052 0.000 0.831 202 L CB 1.436 43.369 42.059 -0.211 0.000 1.232 202 L HN 0.411 nan 8.230 nan 0.000 0.413 203 L N 5.244 126.481 121.223 0.022 0.000 2.341 203 L HA 0.659 4.999 4.340 0.000 0.000 0.267 203 L C -1.012 175.874 176.870 0.027 0.000 1.009 203 L CA -0.916 53.880 54.840 -0.073 0.000 0.819 203 L CB 1.852 43.829 42.059 -0.138 0.000 1.323 203 L HN 0.640 nan 8.230 nan 0.000 0.425 204 Y N -0.273 119.990 120.300 -0.060 0.000 2.633 204 Y HA 0.801 5.351 4.550 0.000 0.000 0.339 204 Y C -2.876 172.833 175.900 -0.319 0.000 1.045 204 Y CA -3.710 54.214 58.100 -0.292 0.000 1.098 204 Y CB -0.015 38.178 38.460 -0.444 0.000 1.296 204 Y HN 0.258 nan 8.280 nan 0.000 0.494 205 P HA 0.088 nan 4.420 nan 0.000 0.270 205 P C -1.373 175.675 177.300 -0.420 0.000 1.223 205 P CA 0.412 63.251 63.100 -0.435 0.000 0.785 205 P CB 0.323 31.484 31.700 -0.899 0.000 0.923 206 Y N -0.893 119.285 120.300 -0.205 0.000 2.567 206 Y HA 0.519 5.069 4.550 0.000 0.000 0.333 206 Y C 1.737 177.542 175.900 -0.159 0.000 1.106 206 Y CA -0.090 57.879 58.100 -0.219 0.000 1.157 206 Y CB 0.943 39.147 38.460 -0.428 0.000 1.277 206 Y HN 0.416 nan 8.280 nan 0.000 0.490 207 G N -0.350 108.538 108.800 0.147 0.000 2.608 207 G HA2 -0.147 3.813 3.960 0.000 0.000 0.210 207 G HA3 -0.147 3.813 3.960 0.000 0.000 0.210 207 G C 1.017 176.000 174.900 0.138 0.000 1.139 207 G CA 0.383 45.553 45.100 0.116 0.000 0.812 207 G HN 0.770 nan 8.290 nan 0.000 0.529 208 Y N 0.055 120.403 120.300 0.080 0.000 2.517 208 Y HA 0.452 5.002 4.550 0.000 0.000 0.281 208 Y C 0.679 176.570 175.900 -0.015 0.000 1.125 208 Y CA 0.398 58.510 58.100 0.019 0.000 1.283 208 Y CB -0.026 38.428 38.460 -0.010 0.000 1.042 208 Y HN 0.011 nan 8.280 nan 0.000 0.547 209 T N 0.036 114.343 114.554 -0.410 0.000 2.916 209 T HA 0.258 4.609 4.350 0.000 0.000 0.305 209 T C 0.762 175.371 174.700 -0.151 0.000 1.119 209 T CA -0.029 61.884 62.100 -0.311 0.000 1.008 209 T CB 1.474 70.019 68.868 -0.539 0.000 1.129 209 T HN 0.297 nan 8.240 nan 0.000 0.480 210 T N 1.162 115.672 114.554 -0.073 0.000 3.072 210 T HA 0.068 4.418 4.350 0.000 0.000 0.266 210 T C 0.751 175.441 174.700 -0.016 0.000 1.127 210 T CA 0.267 62.346 62.100 -0.033 0.000 1.107 210 T CB -0.078 68.778 68.868 -0.019 0.000 0.910 210 T HN 0.539 nan 8.240 nan 0.000 0.513 211 Q N 2.622 122.408 119.800 -0.023 0.000 2.247 211 Q HA 0.207 4.547 4.340 0.000 0.000 0.288 211 Q C -0.054 175.994 176.000 0.081 0.000 1.079 211 Q CA 0.275 56.090 55.803 0.021 0.000 0.932 211 Q CB 0.626 29.368 28.738 0.006 0.000 1.133 211 Q HN 0.382 nan 8.270 nan 0.000 0.377 212 S N 2.738 118.466 115.700 0.046 0.000 2.562 212 S HA 0.185 4.655 4.470 0.000 0.000 0.281 212 S C 0.838 175.438 174.600 0.001 0.000 1.333 212 S CA -0.572 57.638 58.200 0.016 0.000 1.052 212 S CB 0.156 63.361 63.200 0.008 0.000 0.884 212 S HN 0.504 nan 8.310 nan 0.000 0.506 213 I N 1.353 121.832 120.570 -0.152 0.000 2.754 213 I HA 0.234 4.404 4.170 0.000 0.000 0.285 213 I C -1.430 174.649 176.117 -0.064 0.000 1.166 213 I CA -1.712 59.460 61.300 -0.213 0.000 1.417 213 I CB 0.056 37.633 38.000 -0.705 0.000 1.382 213 I HN 0.368 nan 8.210 nan 0.000 0.588 214 P HA -0.160 nan 4.420 nan 0.000 0.219 214 P C 0.418 177.714 177.300 -0.006 0.000 1.146 214 P CA 1.364 64.482 63.100 0.031 0.000 0.808 214 P CB -0.040 31.693 31.700 0.055 0.000 0.779 215 D N -0.432 119.961 120.400 -0.012 0.000 2.336 215 D HA 0.008 4.648 4.640 0.000 0.000 0.228 215 D C 1.701 177.879 176.300 -0.202 0.000 1.120 215 D CA -0.016 53.939 54.000 -0.076 0.000 0.839 215 D CB 0.088 40.865 40.800 -0.039 0.000 0.932 215 D HN 0.282 nan 8.370 nan 0.000 0.509 216 K N 0.905 121.179 120.400 -0.211 0.000 2.034 216 K HA -0.185 4.136 4.320 0.000 0.000 0.214 216 K C 1.612 178.047 176.600 -0.275 0.000 1.051 216 K CA 1.537 57.647 56.287 -0.296 0.000 0.931 216 K CB 0.073 32.495 32.500 -0.131 0.000 0.715 216 K HN -0.073 nan 8.250 nan 0.000 0.446 217 T N 0.862 115.336 114.554 -0.134 0.000 2.665 217 T HA -0.205 4.145 4.350 0.000 0.000 0.268 217 T C 1.727 176.372 174.700 -0.091 0.000 1.035 217 T CA 1.839 63.891 62.100 -0.080 0.000 1.151 217 T CB -0.245 68.603 68.868 -0.033 0.000 0.862 217 T HN 0.444 nan 8.240 nan 0.000 0.438 218 E N 0.421 120.572 120.200 -0.081 0.000 2.047 218 E HA -0.069 4.281 4.350 0.000 0.000 0.191 218 E C 2.252 178.801 176.600 -0.086 0.000 0.987 218 E CA 0.747 57.125 56.400 -0.036 0.000 0.799 218 E CB -0.138 29.593 29.700 0.051 0.000 0.752 218 E HN 0.403 nan 8.360 nan 0.000 0.449 219 L N 1.256 122.361 121.223 -0.196 0.000 2.131 219 L HA -0.173 4.167 4.340 0.000 0.000 0.210 219 L C 2.614 179.351 176.870 -0.222 0.000 1.092 219 L CA 0.891 55.608 54.840 -0.205 0.000 0.759 219 L CB -0.750 40.953 42.059 -0.594 0.000 0.903 219 L HN 0.332 nan 8.230 nan 0.000 0.435 220 N N -0.125 118.346 118.700 -0.382 0.000 2.120 220 N HA -0.237 4.503 4.740 0.000 0.000 0.188 220 N C 1.916 177.375 175.510 -0.086 0.000 1.024 220 N CA 1.185 54.182 53.050 -0.088 0.000 0.852 220 N CB 0.115 38.612 38.487 0.017 0.000 1.003 220 N HN 0.329 nan 8.380 nan 0.000 0.424 221 Q N 0.958 120.697 119.800 -0.101 0.000 2.084 221 Q HA -0.065 4.275 4.340 0.000 0.000 0.202 221 Q C 2.181 178.058 176.000 -0.204 0.000 0.978 221 Q CA 0.933 56.662 55.803 -0.123 0.000 0.844 221 Q CB -0.273 28.417 28.738 -0.079 0.000 0.898 221 Q HN 0.248 nan 8.270 nan 0.000 0.426 222 V N 1.059 120.840 119.914 -0.221 0.000 2.407 222 V HA -0.267 3.853 4.120 0.000 0.000 0.248 222 V C 2.461 178.367 176.094 -0.313 0.000 1.055 222 V CA 1.773 63.894 62.300 -0.298 0.000 1.049 222 V CB -1.154 30.550 31.823 -0.197 0.000 0.662 222 V HN 0.374 nan 8.190 nan 0.000 0.455 223 A N -0.241 122.431 122.820 -0.247 0.000 1.873 223 A HA -0.246 4.074 4.320 0.000 0.000 0.215 223 A C 2.339 179.551 177.584 -0.619 0.000 1.186 223 A CA 2.095 53.918 52.037 -0.357 0.000 0.616 223 A CB -0.498 18.480 19.000 -0.036 0.000 0.823 223 A HN 0.508 nan 8.150 nan 0.000 0.442 224 K N -0.009 119.894 120.400 -0.829 0.000 2.020 224 K HA -0.170 4.150 4.320 0.000 0.000 0.212 224 K C 2.270 178.670 176.600 -0.333 0.000 1.050 224 K CA 1.906 57.758 56.287 -0.725 0.000 0.929 224 K CB -0.223 32.029 32.500 -0.414 0.000 0.714 224 K HN 0.465 nan 8.250 nan 0.000 0.443 225 S N 0.566 116.109 115.700 -0.263 0.000 2.356 225 S HA -0.167 4.303 4.470 0.000 0.000 0.223 225 S C 2.091 176.577 174.600 -0.190 0.000 1.032 225 S CA 1.222 59.312 58.200 -0.183 0.000 1.005 225 S CB -0.411 62.694 63.200 -0.159 0.000 0.867 225 S HN 0.536 nan 8.310 nan 0.000 0.449 226 A N 1.156 123.832 122.820 -0.240 0.000 1.908 226 A HA -0.079 4.241 4.320 0.000 0.000 0.218 226 A C 2.384 179.856 177.584 -0.187 0.000 1.181 226 A CA 1.675 53.583 52.037 -0.214 0.000 0.627 226 A CB -1.008 17.831 19.000 -0.268 0.000 0.818 226 A HN 0.340 nan 8.150 nan 0.000 0.445 227 V N -0.385 119.406 119.914 -0.204 0.000 2.358 227 V HA -0.212 3.908 4.120 0.000 0.000 0.246 227 V C 3.053 179.090 176.094 -0.095 0.000 1.047 227 V CA 1.897 64.108 62.300 -0.149 0.000 1.035 227 V CB -1.009 30.801 31.823 -0.022 0.000 0.658 227 V HN 0.634 nan 8.190 nan 0.000 0.452 228 A N -0.173 122.596 122.820 -0.084 0.000 1.902 228 A HA -0.142 4.179 4.320 0.000 0.000 0.217 228 A C 2.412 179.953 177.584 -0.073 0.000 1.181 228 A CA 2.139 54.144 52.037 -0.054 0.000 0.623 228 A CB -0.783 18.186 19.000 -0.051 0.000 0.818 228 A HN 0.578 nan 8.150 nan 0.000 0.443 229 A N -0.321 122.437 122.820 -0.104 0.000 1.877 229 A HA -0.073 4.247 4.320 0.000 0.000 0.216 229 A C 2.236 179.752 177.584 -0.113 0.000 1.186 229 A CA 1.538 53.507 52.037 -0.114 0.000 0.620 229 A CB -0.691 18.223 19.000 -0.143 0.000 0.822 229 A HN 0.657 nan 8.150 nan 0.000 0.443 230 L N -0.491 120.656 121.223 -0.127 0.000 2.012 230 L HA -0.210 4.130 4.340 0.000 0.000 0.210 230 L C 2.522 179.346 176.870 -0.076 0.000 1.073 230 L CA 2.424 57.189 54.840 -0.125 0.000 0.748 230 L CB -0.295 41.617 42.059 -0.246 0.000 0.891 230 L HN 0.468 nan 8.230 nan 0.000 0.431 231 K N -0.384 119.981 120.400 -0.058 0.000 2.209 231 K HA -0.178 4.142 4.320 0.000 0.000 0.204 231 K C 2.127 178.721 176.600 -0.011 0.000 1.048 231 K CA 1.434 57.725 56.287 0.007 0.000 0.940 231 K CB -0.079 32.441 32.500 0.033 0.000 0.729 231 K HN 0.598 nan 8.250 nan 0.000 0.451 232 S N 0.674 116.345 115.700 -0.048 0.000 2.419 232 S HA -0.161 4.310 4.470 0.000 0.000 0.233 232 S C 1.913 176.446 174.600 -0.113 0.000 1.016 232 S CA 0.762 58.923 58.200 -0.064 0.000 0.974 232 S CB -0.349 62.809 63.200 -0.070 0.000 0.786 232 S HN 0.329 nan 8.310 nan 0.000 0.492 233 L N -0.921 120.196 121.223 -0.176 0.000 2.022 233 L HA 0.066 4.407 4.340 0.000 0.000 0.204 233 L C 1.678 178.245 176.870 -0.506 0.000 1.076 233 L CA 1.578 56.171 54.840 -0.412 0.000 0.749 233 L CB -0.157 41.568 42.059 -0.557 0.000 0.903 233 L HN 0.347 nan 8.230 nan 0.000 0.439 234 Y N -1.064 119.247 120.300 0.019 0.000 2.481 234 Y HA 0.333 4.883 4.550 0.000 0.000 0.247 234 Y C 1.330 177.252 175.900 0.036 0.000 1.151 234 Y CA 0.225 58.340 58.100 0.027 0.000 1.238 234 Y CB 0.513 38.990 38.460 0.028 0.000 1.179 234 Y HN 0.316 nan 8.280 nan 0.000 0.524 235 G N 0.565 109.443 108.800 0.129 0.000 2.143 235 G HA2 -0.282 3.678 3.960 0.000 0.000 0.248 235 G HA3 -0.282 3.678 3.960 0.000 0.000 0.248 235 G C 0.106 175.089 174.900 0.138 0.000 0.991 235 G CA 0.328 45.492 45.100 0.106 0.000 0.689 235 G HN 0.228 nan 8.290 nan 0.000 0.522 236 T N 1.912 116.575 114.554 0.182 0.000 2.784 236 T HA 0.417 4.767 4.350 0.000 0.000 0.291 236 T C 0.782 175.649 174.700 0.278 0.000 0.942 236 T CA 0.734 62.974 62.100 0.233 0.000 1.161 236 T CB 0.886 69.933 68.868 0.297 0.000 0.885 236 T HN 0.342 nan 8.240 nan 0.000 0.534 237 S N 3.854 119.694 115.700 0.233 0.000 2.422 237 S HA 0.322 4.792 4.470 0.000 0.000 0.283 237 S C -0.558 174.214 174.600 0.287 0.000 1.163 237 S CA -0.565 57.766 58.200 0.218 0.000 1.054 237 S CB -0.049 63.220 63.200 0.116 0.000 0.967 237 S HN 0.484 nan 8.310 nan 0.000 0.499 238 Y N 2.006 122.356 120.300 0.083 0.000 2.420 238 Y HA 0.471 5.021 4.550 0.000 0.000 0.334 238 Y C 0.704 176.657 175.900 0.087 0.000 1.094 238 Y CA -0.993 57.160 58.100 0.089 0.000 1.126 238 Y CB 1.206 39.731 38.460 0.109 0.000 1.217 238 Y HN 0.453 nan 8.280 nan 0.000 0.462 239 K N 1.909 122.394 120.400 0.140 0.000 2.211 239 K HA 0.577 4.897 4.320 0.000 0.000 0.237 239 K C -1.616 175.063 176.600 0.132 0.000 1.002 239 K CA -0.902 55.414 56.287 0.047 0.000 0.885 239 K CB 2.048 34.500 32.500 -0.080 0.000 1.136 239 K HN 0.632 nan 8.250 nan 0.000 0.448 240 Y N -2.825 117.483 120.300 0.012 0.000 2.625 240 Y HA 0.773 5.323 4.550 0.000 0.000 0.338 240 Y C -0.234 175.627 175.900 -0.065 0.000 1.123 240 Y CA -0.979 57.119 58.100 -0.003 0.000 1.046 240 Y CB 1.783 40.288 38.460 0.074 0.000 1.299 240 Y HN 0.745 nan 8.280 nan 0.000 0.464 241 G N 0.279 109.041 108.800 -0.063 0.000 2.356 241 G HA2 0.408 4.368 3.960 0.000 0.000 0.288 241 G HA3 0.408 4.368 3.960 0.000 0.000 0.288 241 G C -1.315 172.966 174.900 -1.032 0.000 1.302 241 G CA -0.602 44.257 45.100 -0.402 0.000 0.887 241 G HN 1.335 nan 8.290 nan 0.000 0.521 242 S N -0.715 114.422 115.700 -0.938 0.000 2.585 242 S HA 0.448 4.918 4.470 0.000 0.000 0.273 242 S C 1.731 176.086 174.600 -0.408 0.000 1.339 242 S CA 0.094 57.847 58.200 -0.744 0.000 1.028 242 S CB 0.901 63.900 63.200 -0.336 0.000 0.906 242 S HN 0.719 nan 8.310 nan 0.000 0.528 243 I N 1.524 121.915 120.570 -0.298 0.000 2.118 243 I HA -0.222 3.948 4.170 0.000 0.000 0.241 243 I C 2.407 178.427 176.117 -0.163 0.000 1.070 243 I CA 1.829 63.007 61.300 -0.203 0.000 1.327 243 I CB -0.379 37.554 38.000 -0.112 0.000 1.034 243 I HN 0.732 nan 8.210 nan 0.000 0.405 244 I N 0.587 121.097 120.570 -0.100 0.000 2.361 244 I HA -0.283 3.887 4.170 0.000 0.000 0.251 244 I C 2.520 178.599 176.117 -0.063 0.000 1.133 244 I CA 1.962 63.235 61.300 -0.045 0.000 1.413 244 I CB -0.070 37.921 38.000 -0.016 0.000 1.073 244 I HN 0.426 nan 8.210 nan 0.000 0.424 245 T N -4.009 110.484 114.554 -0.102 0.000 3.054 245 T HA 0.030 4.380 4.350 0.000 0.000 0.259 245 T C 1.437 176.064 174.700 -0.122 0.000 1.092 245 T CA 1.124 63.166 62.100 -0.096 0.000 1.121 245 T CB -0.136 68.675 68.868 -0.095 0.000 0.912 245 T HN 0.238 nan 8.240 nan 0.000 0.489 246 T N 1.544 115.996 114.554 -0.169 0.000 3.018 246 T HA 0.389 4.739 4.350 0.000 0.000 0.246 246 T C 1.773 176.346 174.700 -0.213 0.000 1.026 246 T CA 0.399 62.387 62.100 -0.186 0.000 1.081 246 T CB 0.043 68.782 68.868 -0.215 0.000 0.970 246 T HN 0.569 nan 8.240 nan 0.000 0.475 247 I N -1.291 119.104 120.570 -0.291 0.000 3.578 247 I HA 0.469 4.639 4.170 0.000 0.000 0.238 247 I C 0.386 176.308 176.117 -0.324 0.000 1.080 247 I CA -0.515 60.509 61.300 -0.459 0.000 1.538 247 I CB 0.183 37.657 38.000 -0.878 0.000 1.477 247 I HN 0.256 nan 8.210 nan 0.000 0.464 248 Y N -0.399 119.871 120.300 -0.050 0.000 2.814 248 Y HA 0.428 4.978 4.550 0.000 0.000 0.348 248 Y C -0.789 175.099 175.900 -0.020 0.000 1.245 248 Y CA -1.329 56.751 58.100 -0.034 0.000 1.086 248 Y CB 0.452 38.895 38.460 -0.029 0.000 1.373 248 Y HN 0.103 nan 8.280 nan 0.000 0.451 249 Q N 1.352 121.315 119.800 0.272 0.000 2.332 249 Q HA 0.636 4.976 4.340 0.000 0.000 0.263 249 Q C -1.038 175.107 176.000 0.241 0.000 0.979 249 Q CA 0.032 55.947 55.803 0.186 0.000 0.885 249 Q CB 1.030 29.830 28.738 0.102 0.000 1.218 249 Q HN 0.829 nan 8.270 nan 0.000 0.405 250 A N 3.067 126.021 122.820 0.222 0.000 2.611 250 A HA 0.397 4.718 4.320 0.000 0.000 0.282 250 A C -0.753 176.956 177.584 0.209 0.000 1.114 250 A CA -0.598 51.572 52.037 0.222 0.000 0.800 250 A CB 0.846 20.029 19.000 0.304 0.000 1.325 250 A HN 0.721 nan 8.150 nan 0.000 0.411 251 S N 1.318 117.118 115.700 0.166 0.000 2.585 251 S HA 0.647 5.117 4.470 0.000 0.000 0.277 251 S C 0.996 175.677 174.600 0.135 0.000 1.241 251 S CA 0.447 58.741 58.200 0.157 0.000 1.041 251 S CB 1.317 64.558 63.200 0.069 0.000 0.987 251 S HN 2.531 nan 8.310 nan 0.000 0.512 252 G N 1.301 110.185 108.800 0.140 0.000 2.160 252 G HA2 -0.057 3.904 3.960 0.000 0.000 0.244 252 G HA3 -0.057 3.904 3.960 0.000 0.000 0.244 252 G C 0.442 175.564 174.900 0.369 0.000 1.022 252 G CA -0.160 45.099 45.100 0.266 0.000 0.741 252 G HN 1.356 nan 8.290 nan 0.000 0.508 253 G N -0.408 108.543 108.800 0.251 0.000 2.476 253 G HA2 0.632 4.592 3.960 0.000 0.000 0.286 253 G HA3 0.632 4.592 3.960 0.000 0.000 0.286 253 G C 1.252 176.016 174.900 -0.226 0.000 1.177 253 G CA 0.761 45.929 45.100 0.113 0.000 0.870 253 G HN 1.255 nan 8.290 nan 0.000 0.528 254 S N 0.970 116.247 115.700 -0.704 0.000 2.359 254 S HA -0.233 4.237 4.470 0.000 0.000 0.224 254 S C 2.310 176.561 174.600 -0.582 0.000 1.035 254 S CA 1.673 59.071 58.200 -1.337 0.000 1.018 254 S CB -0.595 62.064 63.200 -0.902 0.000 0.876 254 S HN 0.875 nan 8.310 nan 0.000 0.448 255 I N -0.260 120.211 120.570 -0.164 0.000 2.617 255 I HA 0.047 4.217 4.170 0.000 0.000 0.256 255 I C 1.377 177.501 176.117 0.012 0.000 1.167 255 I CA 1.295 62.569 61.300 -0.043 0.000 1.469 255 I CB -0.416 37.660 38.000 0.127 0.000 1.098 255 I HN -0.044 nan 8.210 nan 0.000 0.436 256 D N 0.946 121.421 120.400 0.125 0.000 2.144 256 D HA -0.192 4.448 4.640 0.000 0.000 0.200 256 D C 1.587 178.078 176.300 0.318 0.000 0.978 256 D CA 1.409 55.636 54.000 0.377 0.000 0.833 256 D CB -0.369 40.775 40.800 0.572 0.000 0.961 256 D HN 0.660 nan 8.370 nan 0.000 0.470 257 W N 2.102 123.390 121.300 -0.020 0.000 2.353 257 W HA -0.239 4.421 4.660 0.000 0.000 0.319 257 W C 2.680 179.107 176.519 -0.152 0.000 1.207 257 W CA 2.853 60.168 57.345 -0.050 0.000 1.291 257 W CB -0.583 28.869 29.460 -0.014 0.000 1.159 257 W HN 0.018 nan 8.180 nan 0.000 0.478 258 S N -0.610 114.850 115.700 -0.400 0.000 2.365 258 S HA -0.388 4.082 4.470 0.000 0.000 0.225 258 S C 1.926 176.275 174.600 -0.417 0.000 1.039 258 S CA 1.539 59.305 58.200 -0.723 0.000 1.033 258 S CB -1.746 60.819 63.200 -1.059 0.000 0.887 258 S HN 0.486 nan 8.310 nan 0.000 0.447 259 Y N 3.425 123.550 120.300 -0.291 0.000 2.165 259 Y HA -0.127 4.423 4.550 0.000 0.000 0.286 259 Y C 2.013 177.811 175.900 -0.169 0.000 1.155 259 Y CA 1.982 59.962 58.100 -0.199 0.000 1.164 259 Y CB -0.629 37.723 38.460 -0.180 0.000 0.978 259 Y HN 0.259 nan 8.280 nan 0.000 0.513 260 N N -0.222 118.430 118.700 -0.081 0.000 2.512 260 N HA -0.110 4.630 4.740 0.000 0.000 0.183 260 N C 1.266 176.575 175.510 -0.334 0.000 1.073 260 N CA 0.749 53.719 53.050 -0.133 0.000 0.911 260 N CB -0.187 38.312 38.487 0.020 0.000 0.964 260 N HN 0.479 nan 8.380 nan 0.000 0.447 261 Q N -0.558 118.921 119.800 -0.534 0.000 2.451 261 Q HA 0.155 4.495 4.340 0.000 0.000 0.206 261 Q C 0.834 176.634 176.000 -0.333 0.000 0.947 261 Q CA 0.379 55.872 55.803 -0.516 0.000 0.937 261 Q CB 0.247 28.508 28.738 -0.797 0.000 1.025 261 Q HN 0.422 nan 8.270 nan 0.000 0.511 262 G N 1.188 109.773 108.800 -0.359 0.000 2.134 262 G HA2 -0.222 3.738 3.960 0.000 0.000 0.209 262 G HA3 -0.222 3.738 3.960 0.000 0.000 0.209 262 G C 0.121 174.872 174.900 -0.249 0.000 0.993 262 G CA -0.195 44.715 45.100 -0.316 0.000 0.669 262 G HN 0.322 nan 8.290 nan 0.000 0.519 263 I N 1.175 121.609 120.570 -0.228 0.000 2.278 263 I HA 0.204 4.374 4.170 0.000 0.000 0.296 263 I C 1.564 177.640 176.117 -0.069 0.000 1.121 263 I CA -0.209 61.063 61.300 -0.047 0.000 1.267 263 I CB 1.101 39.145 38.000 0.073 0.000 1.447 263 I HN 0.154 nan 8.210 nan 0.000 0.509 264 K N 5.062 125.373 120.400 -0.147 0.000 2.026 264 K HA -0.138 4.182 4.320 0.000 0.000 0.208 264 K C 0.236 176.694 176.600 -0.238 0.000 1.048 264 K CA 1.507 57.621 56.287 -0.288 0.000 0.929 264 K CB 0.070 32.243 32.500 -0.545 0.000 0.713 264 K HN 0.463 nan 8.250 nan 0.000 0.439 265 Y N 1.373 121.807 120.300 0.223 0.000 2.667 265 Y HA 0.188 4.738 4.550 0.000 0.000 0.340 265 Y C -0.523 175.578 175.900 0.334 0.000 1.303 265 Y CA -0.444 57.838 58.100 0.304 0.000 1.769 265 Y CB 0.277 39.015 38.460 0.462 0.000 1.804 265 Y HN -0.149 nan 8.280 nan 0.000 0.451 266 S N 2.737 118.510 115.700 0.122 0.000 2.438 266 S HA 0.630 5.100 4.470 0.000 0.000 0.316 266 S C -0.808 173.748 174.600 -0.074 0.000 1.084 266 S CA -0.525 57.798 58.200 0.205 0.000 1.107 266 S CB 0.226 63.515 63.200 0.148 0.000 0.981 266 S HN 0.301 nan 8.310 nan 0.000 0.466 267 F N 0.709 120.873 119.950 0.357 0.000 2.599 267 F HA 0.485 5.012 4.527 0.000 0.000 0.311 267 F C 0.389 176.376 175.800 0.311 0.000 1.076 267 F CA -0.707 57.451 58.000 0.264 0.000 0.937 267 F CB 2.226 41.362 39.000 0.227 0.000 1.282 267 F HN 0.211 nan 8.300 nan 0.000 0.460 268 T N 2.636 117.418 114.554 0.380 0.000 2.792 268 T HA 0.501 4.851 4.350 0.000 0.000 0.280 268 T C -1.014 173.859 174.700 0.289 0.000 0.990 268 T CA -0.423 61.889 62.100 0.353 0.000 0.960 268 T CB 0.408 69.363 68.868 0.145 0.000 0.939 268 T HN 0.147 nan 8.240 nan 0.000 0.439 269 F N 2.454 122.595 119.950 0.319 0.000 2.404 269 F HA 0.353 4.880 4.527 0.000 0.000 0.345 269 F C 1.021 176.995 175.800 0.290 0.000 1.110 269 F CA -0.845 57.348 58.000 0.322 0.000 1.130 269 F CB 1.045 40.246 39.000 0.335 0.000 1.129 269 F HN 0.337 nan 8.300 nan 0.000 0.500 270 E N 5.312 125.723 120.200 0.352 0.000 2.073 270 E HA 0.301 4.651 4.350 0.000 0.000 0.269 270 E C -0.030 176.709 176.600 0.232 0.000 0.917 270 E CA -0.225 56.321 56.400 0.244 0.000 0.757 270 E CB 1.340 31.069 29.700 0.048 0.000 1.111 270 E HN 0.547 nan 8.360 nan 0.000 0.410 271 L N 1.590 123.007 121.223 0.324 0.000 2.598 271 L HA 0.325 4.665 4.340 0.000 0.000 0.202 271 L C 1.279 178.271 176.870 0.203 0.000 1.190 271 L CA -0.655 54.384 54.840 0.332 0.000 0.869 271 L CB 0.088 42.330 42.059 0.305 0.000 1.529 271 L HN 0.264 nan 8.230 nan 0.000 0.520 272 R N 0.225 120.849 120.500 0.207 0.000 2.784 272 R HA 0.011 4.351 4.340 0.000 0.000 0.266 272 R C -0.557 175.816 176.300 0.122 0.000 1.044 272 R CA -0.256 55.924 56.100 0.134 0.000 1.151 272 R CB 0.264 30.640 30.300 0.128 0.000 1.037 272 R HN 0.622 nan 8.270 nan 0.000 0.478 273 D N -0.750 119.646 120.400 -0.005 0.000 2.443 273 D HA 0.025 4.665 4.640 0.000 0.000 0.249 273 D C 0.722 176.995 176.300 -0.046 0.000 1.218 273 D CA -0.248 53.722 54.000 -0.050 0.000 1.108 273 D CB -0.381 40.356 40.800 -0.105 0.000 1.197 273 D HN 0.493 nan 8.370 nan 0.000 0.600 274 T N -5.236 109.252 114.554 -0.111 0.000 3.134 274 T HA 0.532 4.882 4.350 0.000 0.000 0.260 274 T C 1.193 175.828 174.700 -0.108 0.000 1.027 274 T CA 0.128 62.209 62.100 -0.032 0.000 0.913 274 T CB -0.076 68.763 68.868 -0.048 0.000 1.046 274 T HN 0.925 nan 8.240 nan 0.000 0.553 275 G N 1.642 110.148 108.800 -0.490 0.000 2.227 275 G HA2 -0.211 3.749 3.960 0.000 0.000 0.168 275 G HA3 -0.211 3.749 3.960 0.000 0.000 0.168 275 G C 0.777 175.386 174.900 -0.485 0.000 1.006 275 G CA 0.163 44.912 45.100 -0.585 0.000 0.684 275 G HN 0.508 nan 8.290 nan 0.000 0.489 276 R N -0.663 119.529 120.500 -0.512 0.000 2.061 276 R HA 0.065 4.405 4.340 0.000 0.000 0.230 276 R C 1.976 177.820 176.300 -0.760 0.000 1.140 276 R CA 2.181 57.886 56.100 -0.659 0.000 0.940 276 R CB -0.192 29.590 30.300 -0.865 0.000 0.839 276 R HN 0.439 nan 8.270 nan 0.000 0.429 277 Y N -0.712 119.438 120.300 -0.251 0.000 2.507 277 Y HA 0.359 4.909 4.550 0.000 0.000 0.263 277 Y C 1.520 177.216 175.900 -0.339 0.000 1.093 277 Y CA 0.166 58.135 58.100 -0.219 0.000 1.285 277 Y CB -0.064 38.317 38.460 -0.132 0.000 1.115 277 Y HN 0.431 nan 8.280 nan 0.000 0.533 278 G N 1.123 109.569 108.800 -0.590 0.000 2.622 278 G HA2 -0.395 3.565 3.960 0.000 0.000 0.307 278 G HA3 -0.395 3.565 3.960 0.000 0.000 0.307 278 G C 0.830 175.420 174.900 -0.517 0.000 1.226 278 G CA 0.768 45.139 45.100 -1.215 0.000 0.997 278 G HN 0.209 nan 8.290 nan 0.000 0.551 279 F N -0.170 119.801 119.950 0.035 0.000 2.333 279 F HA 0.176 4.703 4.527 0.000 0.000 0.300 279 F C 2.221 177.984 175.800 -0.061 0.000 1.083 279 F CA 0.849 58.895 58.000 0.076 0.000 1.395 279 F CB -0.254 38.783 39.000 0.062 0.000 1.056 279 F HN 0.103 nan 8.300 nan 0.000 0.529 280 L N 0.923 122.181 121.223 0.057 0.000 2.888 280 L HA 0.196 4.536 4.340 0.000 0.000 0.237 280 L C 0.013 176.901 176.870 0.030 0.000 1.288 280 L CA -0.556 54.263 54.840 -0.034 0.000 1.110 280 L CB -1.542 40.496 42.059 -0.035 0.000 1.441 280 L HN 0.002 nan 8.230 nan 0.000 0.474 281 L N 3.507 124.790 121.223 0.101 0.000 2.559 281 L HA 0.179 4.519 4.340 0.000 0.000 0.274 281 L C -1.712 175.278 176.870 0.199 0.000 1.205 281 L CA -0.620 54.317 54.840 0.163 0.000 0.907 281 L CB -0.004 42.183 42.059 0.213 0.000 1.153 281 L HN 0.124 nan 8.230 nan 0.000 0.490 282 P HA 0.061 nan 4.420 nan 0.000 0.272 282 P C -0.111 177.245 177.300 0.093 0.000 1.223 282 P CA -0.165 62.955 63.100 0.033 0.000 0.784 282 P CB 0.850 32.443 31.700 -0.178 0.000 0.923 283 A N 2.567 125.425 122.820 0.064 0.000 2.024 283 A HA -0.181 4.139 4.320 0.000 0.000 0.220 283 A C 2.191 179.666 177.584 -0.183 0.000 1.164 283 A CA 2.100 54.004 52.037 -0.222 0.000 0.643 283 A CB -1.650 17.229 19.000 -0.202 0.000 0.806 283 A HN 0.676 nan 8.150 nan 0.000 0.451 284 S N -0.610 115.025 115.700 -0.108 0.000 2.442 284 S HA -0.208 4.262 4.470 0.000 0.000 0.236 284 S C 1.572 176.104 174.600 -0.114 0.000 1.007 284 S CA 1.420 59.559 58.200 -0.100 0.000 0.965 284 S CB -0.392 62.757 63.200 -0.086 0.000 0.773 284 S HN 0.723 nan 8.310 nan 0.000 0.504 285 Q N -0.074 119.666 119.800 -0.101 0.000 2.319 285 Q HA 0.359 4.699 4.340 0.000 0.000 0.202 285 Q C 1.583 177.518 176.000 -0.108 0.000 0.896 285 Q CA -0.066 55.678 55.803 -0.100 0.000 0.942 285 Q CB -0.084 28.634 28.738 -0.033 0.000 1.083 285 Q HN 0.611 nan 8.270 nan 0.000 0.510 286 I N 0.708 121.193 120.570 -0.141 0.000 2.113 286 I HA -0.299 3.871 4.170 0.000 0.000 0.238 286 I C 2.033 178.029 176.117 -0.202 0.000 1.070 286 I CA 1.101 62.308 61.300 -0.155 0.000 1.332 286 I CB -0.268 37.591 38.000 -0.234 0.000 1.044 286 I HN 0.225 nan 8.210 nan 0.000 0.402 287 I N 0.794 121.242 120.570 -0.204 0.000 2.099 287 I HA -0.179 3.991 4.170 0.000 0.000 0.239 287 I C -0.067 175.840 176.117 -0.349 0.000 1.066 287 I CA 2.064 63.168 61.300 -0.327 0.000 1.324 287 I CB -3.009 34.923 38.000 -0.113 0.000 1.037 287 I HN 0.129 nan 8.210 nan 0.000 0.401 288 P HA -0.139 nan 4.420 nan 0.000 0.216 288 P C 1.799 179.026 177.300 -0.121 0.000 1.154 288 P CA 1.941 64.870 63.100 -0.286 0.000 0.865 288 P CB -0.195 31.141 31.700 -0.607 0.000 0.789 289 T N -0.811 113.663 114.554 -0.134 0.000 2.737 289 T HA -0.104 4.246 4.350 0.000 0.000 0.265 289 T C 1.918 176.565 174.700 -0.088 0.000 1.038 289 T CA 1.598 63.678 62.100 -0.035 0.000 1.144 289 T CB -0.986 67.887 68.868 0.009 0.000 0.866 289 T HN 0.053 nan 8.240 nan 0.000 0.434 290 A N 1.471 124.115 122.820 -0.293 0.000 1.877 290 A HA -0.191 4.129 4.320 0.000 0.000 0.216 290 A C 2.308 179.630 177.584 -0.435 0.000 1.186 290 A CA 1.694 53.487 52.037 -0.405 0.000 0.620 290 A CB -0.763 17.774 19.000 -0.771 0.000 0.822 290 A HN 0.539 nan 8.150 nan 0.000 0.443 291 Q N -0.377 119.000 119.800 -0.705 0.000 2.030 291 Q HA -0.254 4.086 4.340 0.000 0.000 0.204 291 Q C 2.158 178.195 176.000 0.062 0.000 0.986 291 Q CA 1.977 57.584 55.803 -0.327 0.000 0.843 291 Q CB -0.304 28.363 28.738 -0.119 0.000 0.904 291 Q HN 0.961 nan 8.270 nan 0.000 0.420 292 E N -0.297 119.958 120.200 0.092 0.000 2.150 292 E HA -0.134 4.216 4.350 0.000 0.000 0.193 292 E C 1.661 178.309 176.600 0.080 0.000 0.985 292 E CA 1.540 57.993 56.400 0.089 0.000 0.814 292 E CB -0.216 29.576 29.700 0.154 0.000 0.752 292 E HN 0.139 nan 8.360 nan 0.000 0.466 293 T N 0.923 115.563 114.554 0.144 0.000 2.857 293 T HA -0.166 4.184 4.350 0.000 0.000 0.266 293 T C 1.207 176.051 174.700 0.240 0.000 1.048 293 T CA 1.089 63.288 62.100 0.167 0.000 1.139 293 T CB -0.511 68.457 68.868 0.166 0.000 0.874 293 T HN 0.444 nan 8.240 nan 0.000 0.455 294 W N 1.621 123.001 121.300 0.134 0.000 2.338 294 W HA -0.196 4.464 4.660 0.000 0.000 0.304 294 W C 1.421 177.868 176.519 -0.120 0.000 1.212 294 W CA 0.413 57.682 57.345 -0.127 0.000 1.264 294 W CB -0.331 29.134 29.460 0.009 0.000 1.142 294 W HN 0.129 nan 8.180 nan 0.000 0.512 295 L N 1.639 122.708 121.223 -0.256 0.000 2.042 295 L HA -0.111 4.229 4.340 0.000 0.000 0.210 295 L C 2.921 179.609 176.870 -0.303 0.000 1.076 295 L CA 2.395 57.010 54.840 -0.375 0.000 0.749 295 L CB -1.858 40.093 42.059 -0.179 0.000 0.893 295 L HN 0.125 nan 8.230 nan 0.000 0.432 296 G N -1.429 107.283 108.800 -0.147 0.000 2.404 296 G HA2 -0.168 3.793 3.960 0.000 0.000 0.215 296 G HA3 -0.168 3.793 3.960 0.000 0.000 0.215 296 G C 1.705 176.589 174.900 -0.027 0.000 1.174 296 G CA 0.955 46.034 45.100 -0.034 0.000 0.780 296 G HN 0.262 nan 8.290 nan 0.000 0.537 297 V N 0.814 120.674 119.914 -0.090 0.000 2.295 297 V HA -0.151 3.969 4.120 0.000 0.000 0.246 297 V C 2.713 178.654 176.094 -0.255 0.000 1.049 297 V CA 1.730 63.970 62.300 -0.101 0.000 1.024 297 V CB -0.523 31.257 31.823 -0.071 0.000 0.648 297 V HN 0.350 nan 8.190 nan 0.000 0.447 298 L N 0.052 120.896 121.223 -0.632 0.000 2.079 298 L HA -0.178 4.162 4.340 0.000 0.000 0.210 298 L C 2.439 179.094 176.870 -0.359 0.000 1.081 298 L CA 2.526 56.942 54.840 -0.707 0.000 0.752 298 L CB -0.972 40.334 42.059 -1.255 0.000 0.896 298 L HN 0.378 nan 8.230 nan 0.000 0.433 299 T N -0.075 114.296 114.554 -0.305 0.000 2.720 299 T HA -0.182 4.168 4.350 0.000 0.000 0.268 299 T C 1.939 176.548 174.700 -0.150 0.000 1.037 299 T CA 2.126 64.106 62.100 -0.201 0.000 1.144 299 T CB -0.370 68.383 68.868 -0.190 0.000 0.864 299 T HN 0.357 nan 8.240 nan 0.000 0.444 300 I N 0.560 121.040 120.570 -0.149 0.000 2.252 300 I HA -0.154 4.016 4.170 0.000 0.000 0.245 300 I C 2.542 178.622 176.117 -0.062 0.000 1.102 300 I CA 1.249 62.477 61.300 -0.120 0.000 1.385 300 I CB -0.382 37.556 38.000 -0.104 0.000 1.064 300 I HN 0.236 nan 8.210 nan 0.000 0.414 301 M N 0.022 119.593 119.600 -0.049 0.000 2.117 301 M HA -0.228 4.252 4.480 0.000 0.000 0.262 301 M C 2.162 178.428 176.300 -0.057 0.000 1.065 301 M CA 1.858 57.144 55.300 -0.023 0.000 1.114 301 M CB -0.422 32.171 32.600 -0.012 0.000 1.361 301 M HN 0.182 nan 8.290 nan 0.000 0.408 302 E N -0.838 119.316 120.200 -0.078 0.000 2.077 302 E HA -0.245 4.105 4.350 0.000 0.000 0.193 302 E C 1.823 178.374 176.600 -0.082 0.000 0.989 302 E CA 1.295 57.651 56.400 -0.073 0.000 0.800 302 E CB -0.225 29.428 29.700 -0.079 0.000 0.746 302 E HN 0.548 nan 8.360 nan 0.000 0.452 303 H N -0.284 118.678 119.070 -0.180 0.000 2.491 303 H HA -0.024 4.532 4.556 0.000 0.000 0.290 303 H C 1.757 176.861 175.328 -0.373 0.000 1.050 303 H CA 1.618 57.529 56.048 -0.229 0.000 1.309 303 H CB 0.250 29.873 29.762 -0.231 0.000 1.392 303 H HN 0.009 nan 8.280 nan 0.000 0.554 304 T N -0.251 114.123 114.554 -0.299 0.000 2.809 304 T HA -0.043 4.307 4.350 0.000 0.000 0.260 304 T C 1.104 175.730 174.700 -0.123 0.000 1.039 304 T CA 0.765 62.671 62.100 -0.322 0.000 1.141 304 T CB -0.237 68.566 68.868 -0.108 0.000 0.869 304 T HN 0.156 nan 8.240 nan 0.000 0.437 305 V N 0.000 119.860 119.914 -0.090 0.000 2.409 305 V HA 0.000 4.120 4.120 0.000 0.000 0.244 305 V CA 0.000 62.265 62.300 -0.058 0.000 1.235 305 V CB 0.000 31.791 31.823 -0.054 0.000 1.184 305 V HN 0.000 nan 8.190 nan 0.000 0.556