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 1iut_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTQVAIIGA GPSGLLLGQL LHKAGIDNVI LERQTPDYVL GRIRAGVLEQ DATA SEQUENCE GMVDLLREAG VDRRMARDGL VHEGVEIAFA GQRRRIDLKR LSGGKTVTVY DATA SEQUENCE GQTEVTRDLM EAREACGATT VYQAAEVRLH DLQGERPYVT FERDGERLRL DATA SEQUENCE DCDYIAGCDG FHGISRQSIP AERLKVFERV YPFGWLGLLA DTPPVSHELI DATA SEQUENCE YANHPRGFAL CSQRSATRSR YYVQVPLSEK VEDWSDERFW TELKARLPSE DATA SEQUENCE VAEKLVTGPS LEKSIAPLRS FVVEPMQHGR LFLAGDAAHI VPPTGAKGLN DATA SEQUENCE LAASDVSTLY RLLLKAYREG RGELLERYSA ICLRRIWKAE RFSWWMTSVL DATA SEQUENCE HRFPDTDAFS QRIQQTELEY YLGSEAGLAT IAENYVGLPY EEIE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.337 176.300 0.062 0.000 1.140 1 M CA 0.000 55.332 55.300 0.053 0.000 0.988 1 M CB 0.000 32.656 32.600 0.093 0.000 1.302 2 K N 2.304 122.737 120.400 0.055 0.000 2.502 2 K HA 0.851 5.171 4.320 0.000 0.000 0.257 2 K C -1.771 174.861 176.600 0.053 0.000 0.938 2 K CA -0.309 56.011 56.287 0.055 0.000 0.819 2 K CB 2.850 35.373 32.500 0.037 0.000 1.333 2 K HN 0.746 nan 8.250 nan 0.000 0.434 3 T N 0.390 114.979 114.554 0.058 0.000 2.754 3 T HA 0.223 4.574 4.350 0.000 0.000 0.296 3 T C -0.167 174.568 174.700 0.058 0.000 1.205 3 T CA -0.338 61.792 62.100 0.049 0.000 1.009 3 T CB 1.835 70.732 68.868 0.049 0.000 1.368 3 T HN 0.695 nan 8.240 nan 0.000 0.509 4 Q N -0.294 119.533 119.800 0.045 0.000 2.178 4 Q HA 0.308 4.648 4.340 0.000 0.000 0.195 4 Q C -0.119 175.985 176.000 0.172 0.000 0.960 4 Q CA 0.712 56.566 55.803 0.085 0.000 0.843 4 Q CB 0.478 29.163 28.738 -0.088 0.000 0.927 4 Q HN 0.349 nan 8.270 nan 0.000 0.487 5 V N 1.151 121.140 119.914 0.126 0.000 2.407 5 V HA 0.519 4.639 4.120 0.000 0.000 0.291 5 V C -0.777 175.378 176.094 0.102 0.000 1.018 5 V CA -0.780 61.622 62.300 0.170 0.000 0.842 5 V CB 1.308 33.228 31.823 0.162 0.000 0.996 5 V HN 0.209 nan 8.190 nan 0.000 0.426 6 A N 6.619 129.503 122.820 0.106 0.000 2.301 6 A HA 0.843 5.163 4.320 0.000 0.000 0.298 6 A C -0.481 177.128 177.584 0.041 0.000 1.185 6 A CA -0.322 51.748 52.037 0.055 0.000 0.830 6 A CB 0.290 19.327 19.000 0.061 0.000 1.112 6 A HN 0.785 nan 8.150 nan 0.000 0.508 7 I N 3.832 124.398 120.570 -0.007 0.000 2.418 7 I HA 0.250 4.420 4.170 0.000 0.000 0.287 7 I C -0.834 175.247 176.117 -0.060 0.000 1.008 7 I CA -0.624 60.666 61.300 -0.017 0.000 1.104 7 I CB 1.631 39.617 38.000 -0.024 0.000 1.264 7 I HN 0.399 nan 8.210 nan 0.000 0.438 8 I N 5.402 125.945 120.570 -0.046 0.000 2.297 8 I HA 0.564 4.734 4.170 0.000 0.000 0.291 8 I C 0.683 176.761 176.117 -0.065 0.000 1.033 8 I CA -0.349 60.908 61.300 -0.071 0.000 1.253 8 I CB 0.041 38.010 38.000 -0.052 0.000 1.396 8 I HN 0.819 nan 8.210 nan 0.000 0.476 9 G N 4.656 113.400 108.800 -0.093 0.000 3.226 9 G HA2 0.204 4.164 3.960 0.000 0.000 0.685 9 G HA3 0.204 4.164 3.960 0.000 0.000 0.685 9 G C -0.333 174.522 174.900 -0.075 0.000 1.207 9 G CA -0.394 44.664 45.100 -0.071 0.000 0.877 9 G HN 0.929 nan 8.290 nan 0.000 0.585 10 A N 1.527 124.303 122.820 -0.074 0.000 2.842 10 A HA 0.779 5.100 4.320 0.000 0.000 0.298 10 A C 1.345 178.946 177.584 0.028 0.000 1.293 10 A CA 1.103 53.108 52.037 -0.054 0.000 0.959 10 A CB -0.196 18.721 19.000 -0.140 0.000 1.119 10 A HN 2.068 nan 8.150 nan 0.000 0.564 11 G N 0.094 108.910 108.800 0.027 0.000 2.510 11 G HA2 0.448 4.408 3.960 0.000 0.000 0.280 11 G HA3 0.448 4.408 3.960 0.000 0.000 0.280 11 G C -0.867 174.056 174.900 0.039 0.000 1.386 11 G CA -0.812 44.317 45.100 0.048 0.000 1.047 11 G HN 0.102 nan 8.290 nan 0.000 0.527 12 P HA -0.103 nan 4.420 nan 0.000 0.216 12 P C 1.925 179.246 177.300 0.035 0.000 1.150 12 P CA 1.576 64.701 63.100 0.041 0.000 0.837 12 P CB 0.064 31.791 31.700 0.046 0.000 0.786 13 S N 0.332 116.053 115.700 0.034 0.000 2.351 13 S HA -0.098 4.372 4.470 0.000 0.000 0.220 13 S C 2.384 176.997 174.600 0.022 0.000 1.035 13 S CA 1.724 59.945 58.200 0.034 0.000 1.031 13 S CB -1.533 61.687 63.200 0.034 0.000 0.928 13 S HN 0.318 nan 8.310 nan 0.000 0.433 14 G N 1.529 110.335 108.800 0.010 0.000 2.440 14 G HA2 -0.147 3.813 3.960 0.000 0.000 0.218 14 G HA3 -0.147 3.813 3.960 0.000 0.000 0.218 14 G C 1.380 176.272 174.900 -0.013 0.000 1.154 14 G CA 0.719 45.815 45.100 -0.007 0.000 0.767 14 G HN 0.410 nan 8.290 nan 0.000 0.552 15 L N -0.517 120.702 121.223 -0.005 0.000 2.027 15 L HA 0.000 4.340 4.340 0.000 0.000 0.206 15 L C 2.684 179.549 176.870 -0.009 0.000 1.074 15 L CA 0.437 55.274 54.840 -0.006 0.000 0.745 15 L CB -0.422 41.645 42.059 0.014 0.000 0.898 15 L HN 0.208 nan 8.230 nan 0.000 0.433 16 L N -0.241 120.982 121.223 0.000 0.000 2.017 16 L HA -0.210 4.131 4.340 0.000 0.000 0.208 16 L C 2.317 179.160 176.870 -0.044 0.000 1.073 16 L CA 1.625 56.458 54.840 -0.012 0.000 0.745 16 L CB -0.582 41.483 42.059 0.011 0.000 0.894 16 L HN 0.128 nan 8.230 nan 0.000 0.432 17 L N -0.274 120.935 121.223 -0.023 0.000 2.046 17 L HA -0.027 4.314 4.340 0.000 0.000 0.208 17 L C 2.331 179.178 176.870 -0.038 0.000 1.077 17 L CA 2.136 56.960 54.840 -0.027 0.000 0.747 17 L CB -1.431 40.634 42.059 0.011 0.000 0.896 17 L HN 0.304 nan 8.230 nan 0.000 0.432 18 G N -1.572 107.214 108.800 -0.023 0.000 2.422 18 G HA2 -0.331 3.629 3.960 0.000 0.000 0.218 18 G HA3 -0.331 3.629 3.960 0.000 0.000 0.218 18 G C 1.520 176.414 174.900 -0.010 0.000 1.146 18 G CA 0.845 45.937 45.100 -0.014 0.000 0.769 18 G HN 0.452 nan 8.290 nan 0.000 0.547 19 Q N 0.016 119.795 119.800 -0.035 0.000 2.083 19 Q HA 0.129 4.469 4.340 0.000 0.000 0.198 19 Q C 2.560 178.522 176.000 -0.063 0.000 0.969 19 Q CA 0.919 56.704 55.803 -0.029 0.000 0.838 19 Q CB -0.393 28.322 28.738 -0.038 0.000 0.900 19 Q HN 0.500 nan 8.270 nan 0.000 0.436 20 L N -0.483 120.629 121.223 -0.186 0.000 2.046 20 L HA -0.187 4.153 4.340 0.000 0.000 0.208 20 L C 2.261 178.965 176.870 -0.278 0.000 1.077 20 L CA 0.976 55.560 54.840 -0.428 0.000 0.747 20 L CB -0.460 41.066 42.059 -0.890 0.000 0.896 20 L HN 0.268 nan 8.230 nan 0.000 0.432 21 L N -1.183 119.977 121.223 -0.105 0.000 2.017 21 L HA -0.260 4.080 4.340 0.000 0.000 0.208 21 L C 2.665 179.560 176.870 0.040 0.000 1.073 21 L CA 1.328 56.196 54.840 0.046 0.000 0.745 21 L CB -0.677 41.414 42.059 0.055 0.000 0.894 21 L HN 0.319 nan 8.230 nan 0.000 0.432 22 H N 0.578 119.624 119.070 -0.041 0.000 2.319 22 H HA -0.162 4.394 4.556 0.000 0.000 0.299 22 H C 2.210 177.525 175.328 -0.021 0.000 1.092 22 H CA 1.686 57.714 56.048 -0.032 0.000 1.302 22 H CB 0.161 29.905 29.762 -0.031 0.000 1.373 22 H HN 0.034 nan 8.280 nan 0.000 0.497 23 K N -0.388 120.036 120.400 0.040 0.000 2.281 23 K HA -0.064 4.256 4.320 0.000 0.000 0.203 23 K C 1.705 178.292 176.600 -0.022 0.000 1.046 23 K CA 0.866 57.152 56.287 -0.001 0.000 0.938 23 K CB 0.036 32.544 32.500 0.015 0.000 0.737 23 K HN 0.407 nan 8.250 nan 0.000 0.458 24 A N -0.225 122.598 122.820 0.006 0.000 2.308 24 A HA 0.269 4.590 4.320 0.000 0.000 0.217 24 A C 1.211 178.779 177.584 -0.027 0.000 1.216 24 A CA 0.708 52.772 52.037 0.044 0.000 0.864 24 A CB 0.225 19.334 19.000 0.183 0.000 0.902 24 A HN 0.351 nan 8.150 nan 0.000 0.499 25 G N -0.730 108.003 108.800 -0.112 0.000 2.157 25 G HA2 -0.191 3.769 3.960 0.000 0.000 0.239 25 G HA3 -0.191 3.769 3.960 0.000 0.000 0.239 25 G C 0.008 174.813 174.900 -0.158 0.000 0.982 25 G CA 0.151 45.163 45.100 -0.148 0.000 0.650 25 G HN 0.449 nan 8.290 nan 0.000 0.527 26 I N 2.285 122.764 120.570 -0.152 0.000 2.307 26 I HA 0.265 4.435 4.170 0.000 0.000 0.289 26 I C -0.314 175.721 176.117 -0.137 0.000 1.021 26 I CA -0.926 60.236 61.300 -0.230 0.000 1.224 26 I CB 0.849 38.692 38.000 -0.262 0.000 1.376 26 I HN -0.040 nan 8.210 nan 0.000 0.470 27 D N 6.109 126.433 120.400 -0.127 0.000 2.414 27 D HA 0.151 4.791 4.640 0.000 0.000 0.242 27 D C -0.387 175.909 176.300 -0.007 0.000 1.129 27 D CA 0.408 54.392 54.000 -0.027 0.000 0.885 27 D CB 0.832 41.621 40.800 -0.018 0.000 1.198 27 D HN 0.662 nan 8.370 nan 0.000 0.437 28 N N -1.380 117.343 118.700 0.038 0.000 2.405 28 N HA 0.514 5.254 4.740 0.000 0.000 0.274 28 N C -1.795 173.724 175.510 0.015 0.000 1.170 28 N CA -0.921 52.147 53.050 0.029 0.000 0.848 28 N CB 1.394 39.899 38.487 0.030 0.000 1.629 28 N HN 0.054 nan 8.380 nan 0.000 0.481 29 V N 1.416 121.329 119.914 -0.002 0.000 2.540 29 V HA 0.500 4.620 4.120 0.000 0.000 0.302 29 V C -0.332 175.714 176.094 -0.081 0.000 1.035 29 V CA -0.677 61.600 62.300 -0.039 0.000 0.873 29 V CB 1.404 33.208 31.823 -0.032 0.000 0.992 29 V HN 0.683 nan 8.190 nan 0.000 0.428 30 I N 5.362 125.856 120.570 -0.127 0.000 2.359 30 I HA 0.445 4.615 4.170 0.000 0.000 0.294 30 I C -0.675 175.282 176.117 -0.267 0.000 0.987 30 I CA -0.445 60.752 61.300 -0.173 0.000 1.225 30 I CB 1.512 39.404 38.000 -0.180 0.000 1.366 30 I HN 0.319 nan 8.210 nan 0.000 0.466 31 L N 5.875 126.932 121.223 -0.277 0.000 2.305 31 L HA 0.498 4.838 4.340 0.000 0.000 0.284 31 L C -0.524 176.172 176.870 -0.290 0.000 1.013 31 L CA -0.534 54.092 54.840 -0.357 0.000 0.819 31 L CB 1.694 43.505 42.059 -0.413 0.000 1.227 31 L HN 0.516 nan 8.230 nan 0.000 0.417 32 E N 2.661 122.670 120.200 -0.318 0.000 2.234 32 E HA 0.277 4.627 4.350 0.000 0.000 0.266 32 E C 0.416 176.946 176.600 -0.116 0.000 0.877 32 E CA -0.602 55.663 56.400 -0.225 0.000 0.758 32 E CB 1.776 31.279 29.700 -0.328 0.000 1.170 32 E HN 0.439 nan 8.360 nan 0.000 0.415 33 R N 2.683 123.135 120.500 -0.080 0.000 2.075 33 R HA -0.052 4.288 4.340 0.000 0.000 0.232 33 R C 0.355 176.623 176.300 -0.053 0.000 1.126 33 R CA 1.163 57.226 56.100 -0.062 0.000 0.963 33 R CB 0.172 30.424 30.300 -0.082 0.000 0.858 33 R HN 0.577 nan 8.270 nan 0.000 0.435 34 Q N 0.229 119.990 119.800 -0.066 0.000 2.177 34 Q HA 0.134 4.474 4.340 0.000 0.000 0.183 34 Q C 0.142 176.212 176.000 0.117 0.000 1.040 34 Q CA 0.128 55.877 55.803 -0.091 0.000 1.089 34 Q CB 0.711 29.273 28.738 -0.293 0.000 1.130 34 Q HN 0.268 nan 8.270 nan 0.000 0.575 35 T N -3.326 111.280 114.554 0.086 0.000 2.927 35 T HA 0.328 4.678 4.350 0.000 0.000 0.281 35 T C -2.006 172.664 174.700 -0.051 0.000 0.998 35 T CA -1.859 60.262 62.100 0.036 0.000 1.019 35 T CB 1.045 69.919 68.868 0.010 0.000 1.061 35 T HN 0.111 nan 8.240 nan 0.000 0.518 36 P HA -0.081 nan 4.420 nan 0.000 0.215 36 P C 1.120 178.355 177.300 -0.108 0.000 1.153 36 P CA 1.048 63.890 63.100 -0.431 0.000 0.853 36 P CB 0.025 31.365 31.700 -0.600 0.000 0.788 37 D N -1.815 118.542 120.400 -0.073 0.000 2.144 37 D HA -0.195 4.445 4.640 0.000 0.000 0.200 37 D C 1.926 178.253 176.300 0.045 0.000 0.978 37 D CA 1.149 55.140 54.000 -0.016 0.000 0.833 37 D CB -0.711 40.077 40.800 -0.019 0.000 0.961 37 D HN 0.209 nan 8.370 nan 0.000 0.470 38 Y N 2.310 122.593 120.300 -0.028 0.000 2.145 38 Y HA -0.222 4.328 4.550 0.000 0.000 0.286 38 Y C 2.356 178.262 175.900 0.010 0.000 1.145 38 Y CA 0.959 59.058 58.100 -0.002 0.000 1.148 38 Y CB -0.465 38.003 38.460 0.012 0.000 0.981 38 Y HN -0.252 nan 8.280 nan 0.000 0.507 39 V N -0.177 119.930 119.914 0.322 0.000 2.332 39 V HA -0.296 3.824 4.120 0.000 0.000 0.248 39 V C 2.260 178.415 176.094 0.101 0.000 1.055 39 V CA 1.582 64.021 62.300 0.231 0.000 1.038 39 V CB -0.823 31.125 31.823 0.208 0.000 0.651 39 V HN 0.328 nan 8.190 nan 0.000 0.450 40 L N 1.039 122.293 121.223 0.052 0.000 2.456 40 L HA 0.048 4.389 4.340 0.000 0.000 0.224 40 L C 2.293 179.145 176.870 -0.030 0.000 1.148 40 L CA 1.796 56.638 54.840 0.005 0.000 0.825 40 L CB -1.488 40.565 42.059 -0.011 0.000 0.937 40 L HN 0.362 nan 8.230 nan 0.000 0.450 41 G N -1.074 107.689 108.800 -0.061 0.000 2.712 41 G HA2 -0.092 3.868 3.960 0.000 0.000 0.212 41 G HA3 -0.092 3.868 3.960 0.000 0.000 0.212 41 G C 0.865 175.704 174.900 -0.102 0.000 1.142 41 G CA -0.338 44.695 45.100 -0.111 0.000 0.789 41 G HN 0.273 nan 8.290 nan 0.000 0.535 42 R N 0.611 121.073 120.500 -0.063 0.000 2.316 42 R HA 0.243 4.583 4.340 0.000 0.000 0.314 42 R C 0.790 177.078 176.300 -0.020 0.000 1.069 42 R CA -0.635 55.446 56.100 -0.032 0.000 0.959 42 R CB 1.068 31.379 30.300 0.018 0.000 0.987 42 R HN 0.015 nan 8.270 nan 0.000 0.446 43 I N 2.397 122.957 120.570 -0.017 0.000 2.188 43 I HA -0.108 4.062 4.170 0.000 0.000 0.237 43 I C 1.629 177.758 176.117 0.019 0.000 1.073 43 I CA 0.990 62.283 61.300 -0.012 0.000 1.359 43 I CB -0.822 37.166 38.000 -0.021 0.000 1.083 43 I HN 0.720 nan 8.210 nan 0.000 0.412 44 R N 0.131 120.664 120.500 0.056 0.000 3.772 44 R HA -0.260 4.080 4.340 0.000 0.000 0.480 44 R C 0.797 177.161 176.300 0.105 0.000 0.241 44 R CA 1.304 57.454 56.100 0.083 0.000 1.508 44 R CB -2.051 28.280 30.300 0.051 0.000 0.956 44 R HN 0.429 nan 8.270 nan 0.000 0.583 45 A N 0.327 123.190 122.820 0.072 0.000 2.507 45 A HA 0.391 4.711 4.320 0.000 0.000 0.235 45 A C 1.242 178.864 177.584 0.064 0.000 1.070 45 A CA 0.778 52.861 52.037 0.075 0.000 0.768 45 A CB 0.290 19.323 19.000 0.053 0.000 1.011 45 A HN 0.750 nan 8.150 nan 0.000 0.502 46 G N -0.239 108.608 108.800 0.080 0.000 2.663 46 G HA2 0.405 4.365 3.960 0.000 0.000 0.200 46 G HA3 0.405 4.365 3.960 0.000 0.000 0.200 46 G C -0.239 174.690 174.900 0.048 0.000 1.114 46 G CA 0.402 45.534 45.100 0.054 0.000 0.861 46 G HN 0.723 nan 8.290 nan 0.000 0.702 47 V N 2.528 122.478 119.914 0.061 0.000 2.417 47 V HA 0.569 4.689 4.120 0.000 0.000 0.291 47 V C -0.462 175.654 176.094 0.036 0.000 1.024 47 V CA -0.570 61.755 62.300 0.042 0.000 0.861 47 V CB 1.454 33.312 31.823 0.058 0.000 0.985 47 V HN 0.143 nan 8.190 nan 0.000 0.436 48 L N 4.077 125.325 121.223 0.041 0.000 2.346 48 L HA 0.614 4.954 4.340 0.000 0.000 0.276 48 L C 0.219 177.110 176.870 0.034 0.000 1.006 48 L CA -0.663 54.207 54.840 0.050 0.000 0.817 48 L CB 2.036 44.143 42.059 0.080 0.000 1.272 48 L HN 0.572 nan 8.230 nan 0.000 0.421 49 E N 0.700 120.921 120.200 0.035 0.000 2.371 49 E HA 0.010 4.361 4.350 0.000 0.000 0.257 49 E C 0.174 176.795 176.600 0.034 0.000 1.134 49 E CA -0.383 56.036 56.400 0.032 0.000 0.919 49 E CB 1.029 30.761 29.700 0.052 0.000 1.025 49 E HN 0.435 nan 8.360 nan 0.000 0.438 50 Q N 1.139 120.949 119.800 0.016 0.000 2.170 50 Q HA -0.107 4.233 4.340 0.000 0.000 0.203 50 Q C 1.815 177.785 176.000 -0.050 0.000 0.976 50 Q CA 2.115 57.911 55.803 -0.011 0.000 0.858 50 Q CB -0.569 28.157 28.738 -0.019 0.000 0.907 50 Q HN 0.767 nan 8.270 nan 0.000 0.433 51 G N 0.393 109.149 108.800 -0.073 0.000 2.422 51 G HA2 -0.288 3.672 3.960 0.000 0.000 0.218 51 G HA3 -0.288 3.672 3.960 0.000 0.000 0.218 51 G C 1.448 176.325 174.900 -0.038 0.000 1.146 51 G CA 1.044 46.003 45.100 -0.234 0.000 0.769 51 G HN 0.506 nan 8.290 nan 0.000 0.547 52 M N 0.296 119.953 119.600 0.094 0.000 2.200 52 M HA 0.107 4.587 4.480 0.000 0.000 0.265 52 M C 2.323 178.658 176.300 0.058 0.000 1.066 52 M CA 1.131 56.502 55.300 0.118 0.000 1.127 52 M CB -0.054 32.618 32.600 0.120 0.000 1.379 52 M HN -0.026 nan 8.290 nan 0.000 0.420 53 V N 1.069 121.000 119.914 0.028 0.000 2.343 53 V HA -0.271 3.849 4.120 0.000 0.000 0.247 53 V C 1.807 177.894 176.094 -0.011 0.000 1.051 53 V CA 2.175 64.477 62.300 0.004 0.000 1.036 53 V CB -0.977 30.842 31.823 -0.007 0.000 0.654 53 V HN 0.485 nan 8.190 nan 0.000 0.451 54 D N -0.445 119.938 120.400 -0.029 0.000 2.178 54 D HA -0.102 4.538 4.640 0.000 0.000 0.202 54 D C 1.887 178.177 176.300 -0.016 0.000 0.974 54 D CA 0.803 54.780 54.000 -0.039 0.000 0.841 54 D CB -0.131 40.620 40.800 -0.081 0.000 0.953 54 D HN 0.297 nan 8.370 nan 0.000 0.478 55 L N 0.245 121.473 121.223 0.008 0.000 2.109 55 L HA -0.072 4.268 4.340 0.000 0.000 0.207 55 L C 1.934 178.813 176.870 0.015 0.000 1.086 55 L CA 0.963 55.825 54.840 0.037 0.000 0.760 55 L CB -0.376 41.743 42.059 0.100 0.000 0.910 55 L HN -0.031 nan 8.230 nan 0.000 0.437 56 L N -0.498 120.736 121.223 0.018 0.000 2.083 56 L HA -0.165 4.175 4.340 0.000 0.000 0.209 56 L C 2.716 179.584 176.870 -0.004 0.000 1.083 56 L CA 1.587 56.434 54.840 0.012 0.000 0.752 56 L CB -0.953 41.119 42.059 0.022 0.000 0.899 56 L HN 0.308 nan 8.230 nan 0.000 0.433 57 R N -0.383 120.112 120.500 -0.009 0.000 2.075 57 R HA -0.193 4.147 4.340 0.000 0.000 0.232 57 R C 2.238 178.534 176.300 -0.007 0.000 1.126 57 R CA 1.606 57.698 56.100 -0.012 0.000 0.963 57 R CB -0.157 30.133 30.300 -0.016 0.000 0.858 57 R HN 0.438 nan 8.270 nan 0.000 0.435 58 E N -0.298 119.899 120.200 -0.004 0.000 2.153 58 E HA -0.154 4.196 4.350 0.000 0.000 0.194 58 E C 1.381 177.969 176.600 -0.021 0.000 0.988 58 E CA 1.085 57.486 56.400 0.001 0.000 0.811 58 E CB -0.027 29.685 29.700 0.020 0.000 0.746 58 E HN 0.494 nan 8.360 nan 0.000 0.466 59 A N -0.025 122.774 122.820 -0.036 0.000 2.206 59 A HA 0.188 4.508 4.320 0.000 0.000 0.211 59 A C 1.671 179.243 177.584 -0.018 0.000 1.158 59 A CA 0.920 52.926 52.037 -0.050 0.000 0.761 59 A CB -0.418 18.548 19.000 -0.057 0.000 0.801 59 A HN 0.440 nan 8.150 nan 0.000 0.473 60 G N -1.091 107.704 108.800 -0.009 0.000 2.160 60 G HA2 -0.176 3.784 3.960 0.000 0.000 0.251 60 G HA3 -0.176 3.784 3.960 0.000 0.000 0.251 60 G C 0.509 175.410 174.900 0.002 0.000 1.008 60 G CA 0.740 45.840 45.100 -0.001 0.000 0.724 60 G HN 1.760 nan 8.290 nan 0.000 0.514 61 V N -1.908 118.007 119.914 0.002 0.000 2.737 61 V HA 0.602 4.722 4.120 0.000 0.000 0.320 61 V C 0.636 176.734 176.094 0.006 0.000 1.174 61 V CA 0.365 62.672 62.300 0.012 0.000 1.355 61 V CB 0.647 32.483 31.823 0.022 0.000 1.558 61 V HN 0.324 nan 8.190 nan 0.000 0.618 62 D N -0.040 120.352 120.400 -0.014 0.000 2.469 62 D HA 0.023 4.664 4.640 0.000 0.000 0.213 62 D C 1.571 177.832 176.300 -0.065 0.000 1.135 62 D CA -0.240 53.732 54.000 -0.047 0.000 0.834 62 D CB 0.314 41.086 40.800 -0.048 0.000 1.009 62 D HN 0.447 nan 8.370 nan 0.000 0.507 63 R N 1.411 121.891 120.500 -0.034 0.000 2.097 63 R HA -0.087 4.253 4.340 0.000 0.000 0.236 63 R C 2.187 178.459 176.300 -0.047 0.000 1.135 63 R CA 1.500 57.582 56.100 -0.030 0.000 0.934 63 R CB 0.050 30.345 30.300 -0.007 0.000 0.846 63 R HN 0.034 nan 8.270 nan 0.000 0.431 64 R N -0.109 120.375 120.500 -0.028 0.000 2.092 64 R HA -0.126 4.214 4.340 0.000 0.000 0.231 64 R C 2.399 178.593 176.300 -0.178 0.000 1.119 64 R CA 1.642 57.734 56.100 -0.013 0.000 0.970 64 R CB -0.332 30.032 30.300 0.107 0.000 0.864 64 R HN 0.399 nan 8.270 nan 0.000 0.440 65 M N 0.395 119.758 119.600 -0.395 0.000 2.132 65 M HA -0.108 4.372 4.480 0.000 0.000 0.263 65 M C 2.173 178.210 176.300 -0.439 0.000 1.065 65 M CA 1.786 56.553 55.300 -0.889 0.000 1.122 65 M CB -0.091 32.035 32.600 -0.791 0.000 1.365 65 M HN 0.196 nan 8.290 nan 0.000 0.411 66 A N 0.360 123.042 122.820 -0.230 0.000 1.972 66 A HA -0.200 4.120 4.320 0.000 0.000 0.219 66 A C 2.180 179.710 177.584 -0.090 0.000 1.169 66 A CA 1.790 53.751 52.037 -0.128 0.000 0.635 66 A CB -0.687 18.265 19.000 -0.080 0.000 0.810 66 A HN 0.634 nan 8.150 nan 0.000 0.446 67 R N -0.729 119.721 120.500 -0.084 0.000 2.055 67 R HA -0.082 4.258 4.340 0.000 0.000 0.226 67 R C 0.962 177.253 176.300 -0.015 0.000 1.135 67 R CA 1.600 57.680 56.100 -0.035 0.000 0.959 67 R CB -0.107 30.184 30.300 -0.014 0.000 0.854 67 R HN 0.388 nan 8.270 nan 0.000 0.431 68 D N -0.322 120.067 120.400 -0.019 0.000 2.301 68 D HA 0.064 4.705 4.640 0.000 0.000 0.206 68 D C 0.563 176.918 176.300 0.091 0.000 0.979 68 D CA 0.601 54.641 54.000 0.068 0.000 0.874 68 D CB -0.151 40.766 40.800 0.194 0.000 0.968 68 D HN 0.308 nan 8.370 nan 0.000 0.510 69 G N 0.924 109.697 108.800 -0.045 0.000 2.491 69 G HA2 0.316 4.276 3.960 0.000 0.000 0.238 69 G HA3 0.316 4.276 3.960 0.000 0.000 0.238 69 G C -0.355 174.586 174.900 0.068 0.000 1.277 69 G CA -0.235 44.880 45.100 0.026 0.000 0.851 69 G HN -0.039 nan 8.290 nan 0.000 0.573 70 L N 1.777 123.070 121.223 0.117 0.000 2.296 70 L HA 0.344 4.684 4.340 0.000 0.000 0.286 70 L C 0.276 177.266 176.870 0.200 0.000 1.023 70 L CA -1.066 53.877 54.840 0.172 0.000 0.812 70 L CB 1.430 43.645 42.059 0.259 0.000 1.223 70 L HN 0.200 nan 8.230 nan 0.000 0.421 71 V N 3.829 123.867 119.914 0.206 0.000 2.406 71 V HA 0.293 4.413 4.120 0.000 0.000 0.272 71 V C 0.158 176.452 176.094 0.334 0.000 1.043 71 V CA -0.538 61.881 62.300 0.198 0.000 0.915 71 V CB 0.523 32.415 31.823 0.115 0.000 0.988 71 V HN 0.605 nan 8.190 nan 0.000 0.466 72 H N 3.732 122.856 119.070 0.090 0.000 2.459 72 H HA 0.351 4.907 4.556 0.000 0.000 0.332 72 H C 0.103 175.484 175.328 0.089 0.000 1.094 72 H CA -0.567 55.536 56.048 0.090 0.000 1.224 72 H CB 2.170 31.996 29.762 0.106 0.000 1.449 72 H HN 0.693 nan 8.280 nan 0.000 0.484 73 E N 2.153 122.439 120.200 0.144 0.000 2.481 73 E HA 0.175 4.525 4.350 0.000 0.000 0.198 73 E C 0.670 177.316 176.600 0.077 0.000 1.027 73 E CA -0.274 56.187 56.400 0.103 0.000 0.900 73 E CB 1.249 30.993 29.700 0.073 0.000 0.993 73 E HN 0.700 nan 8.360 nan 0.000 0.482 74 G N 0.392 109.230 108.800 0.063 0.000 2.645 74 G HA2 0.520 4.480 3.960 0.000 0.000 0.292 74 G HA3 0.520 4.480 3.960 0.000 0.000 0.292 74 G C -1.769 173.138 174.900 0.012 0.000 1.415 74 G CA -0.431 44.680 45.100 0.017 0.000 0.785 74 G HN 0.007 nan 8.290 nan 0.000 0.483 75 V N -0.989 118.907 119.914 -0.029 0.000 3.147 75 V HA 0.706 4.826 4.120 0.000 0.000 0.299 75 V C -1.546 174.554 176.094 0.010 0.000 1.302 75 V CA -0.747 61.555 62.300 0.003 0.000 1.015 75 V CB 2.183 33.952 31.823 -0.090 0.000 1.086 75 V HN 0.878 nan 8.190 nan 0.000 0.437 76 E N 4.356 124.601 120.200 0.076 0.000 2.207 76 E HA 0.640 4.990 4.350 0.000 0.000 0.270 76 E C -1.274 175.417 176.600 0.150 0.000 0.927 76 E CA -0.770 55.679 56.400 0.082 0.000 0.799 76 E CB 2.671 32.407 29.700 0.060 0.000 1.172 76 E HN 0.586 nan 8.360 nan 0.000 0.404 77 I N 1.809 122.461 120.570 0.137 0.000 2.447 77 I HA 0.420 4.590 4.170 0.000 0.000 0.287 77 I C -0.692 175.557 176.117 0.221 0.000 1.023 77 I CA -0.706 60.701 61.300 0.179 0.000 1.083 77 I CB 1.789 39.867 38.000 0.130 0.000 1.245 77 I HN 0.463 nan 8.210 nan 0.000 0.434 78 A N 7.306 130.246 122.820 0.199 0.000 2.304 78 A HA 0.927 5.248 4.320 0.000 0.000 0.323 78 A C -0.953 176.791 177.584 0.266 0.000 1.195 78 A CA -0.310 51.825 52.037 0.164 0.000 0.826 78 A CB 0.763 19.803 19.000 0.068 0.000 1.184 78 A HN 0.650 nan 8.150 nan 0.000 0.496 79 F N -0.747 119.213 119.950 0.016 0.000 2.688 79 F HA 0.622 5.150 4.527 0.000 0.000 0.308 79 F C 0.263 176.063 175.800 -0.001 0.000 1.117 79 F CA -0.497 57.507 58.000 0.005 0.000 0.976 79 F CB 1.116 40.117 39.000 0.001 0.000 1.291 79 F HN 1.786 nan 8.300 nan 0.000 0.439 80 A N 1.615 124.383 122.820 -0.087 0.000 2.640 80 A HA 0.277 4.597 4.320 0.000 0.000 0.300 80 A C 1.627 179.066 177.584 -0.241 0.000 1.499 80 A CA 1.571 53.503 52.037 -0.175 0.000 0.759 80 A CB -2.278 16.632 19.000 -0.151 0.000 1.048 80 A HN 3.042 nan 8.150 nan 0.000 0.450 81 G N -1.527 107.179 108.800 -0.157 0.000 2.273 81 G HA2 -0.017 3.943 3.960 0.000 0.000 0.280 81 G HA3 -0.017 3.943 3.960 0.000 0.000 0.280 81 G C -0.107 174.690 174.900 -0.172 0.000 1.047 81 G CA 1.478 46.503 45.100 -0.125 0.000 0.869 81 G HN 2.564 nan 8.290 nan 0.000 0.502 82 Q N -1.866 117.784 119.800 -0.250 0.000 2.391 82 Q HA 0.712 5.052 4.340 0.000 0.000 0.279 82 Q C -0.809 175.089 176.000 -0.170 0.000 1.028 82 Q CA -1.275 54.387 55.803 -0.234 0.000 0.836 82 Q CB 1.496 30.032 28.738 -0.336 0.000 1.414 82 Q HN 0.296 nan 8.270 nan 0.000 0.397 83 R N 1.416 121.873 120.500 -0.071 0.000 2.437 83 R HA 0.602 4.942 4.340 0.000 0.000 0.310 83 R C -0.844 175.474 176.300 0.030 0.000 0.955 83 R CA -0.964 55.138 56.100 0.003 0.000 0.851 83 R CB 1.522 31.827 30.300 0.009 0.000 1.161 83 R HN 0.438 nan 8.270 nan 0.000 0.446 84 R N 2.445 122.997 120.500 0.087 0.000 2.480 84 R HA 0.338 4.678 4.340 0.000 0.000 0.306 84 R C -0.506 175.838 176.300 0.074 0.000 0.958 84 R CA -0.893 55.263 56.100 0.092 0.000 0.861 84 R CB 2.021 32.418 30.300 0.161 0.000 1.171 84 R HN 0.539 nan 8.270 nan 0.000 0.445 85 R N 3.334 123.863 120.500 0.049 0.000 2.312 85 R HA 0.439 4.779 4.340 0.000 0.000 0.311 85 R C -0.440 175.873 176.300 0.022 0.000 1.004 85 R CA -0.429 55.690 56.100 0.031 0.000 0.902 85 R CB 0.724 31.040 30.300 0.026 0.000 1.073 85 R HN 0.574 nan 8.270 nan 0.000 0.457 86 I N 3.797 124.368 120.570 0.002 0.000 2.312 86 I HA 0.081 4.252 4.170 0.000 0.000 0.290 86 I C -0.163 175.946 176.117 -0.012 0.000 1.008 86 I CA -0.485 60.809 61.300 -0.010 0.000 1.226 86 I CB 1.479 39.454 38.000 -0.042 0.000 1.371 86 I HN 0.518 nan 8.210 nan 0.000 0.468 87 D N 7.475 127.877 120.400 0.004 0.000 2.402 87 D HA 0.130 4.770 4.640 0.000 0.000 0.235 87 D C 1.067 177.376 176.300 0.016 0.000 1.226 87 D CA 0.051 54.059 54.000 0.013 0.000 0.918 87 D CB 0.867 41.677 40.800 0.018 0.000 1.043 87 D HN 0.477 nan 8.370 nan 0.000 0.506 88 L N 3.315 124.551 121.223 0.022 0.000 2.012 88 L HA -0.177 4.163 4.340 0.000 0.000 0.210 88 L C 2.543 179.441 176.870 0.046 0.000 1.073 88 L CA 1.090 55.955 54.840 0.041 0.000 0.748 88 L CB -0.303 41.807 42.059 0.084 0.000 0.891 88 L HN 0.349 nan 8.230 nan 0.000 0.431 89 K N -0.059 120.370 120.400 0.049 0.000 2.032 89 K HA -0.223 4.098 4.320 0.000 0.000 0.209 89 K C 2.486 179.103 176.600 0.028 0.000 1.048 89 K CA 1.324 57.636 56.287 0.042 0.000 0.927 89 K CB -0.045 32.482 32.500 0.044 0.000 0.712 89 K HN 0.091 nan 8.250 nan 0.000 0.441 90 R N 0.420 120.934 120.500 0.024 0.000 2.066 90 R HA -0.074 4.266 4.340 0.000 0.000 0.232 90 R C 2.137 178.445 176.300 0.012 0.000 1.131 90 R CA 0.994 57.104 56.100 0.016 0.000 0.955 90 R CB -0.251 30.057 30.300 0.015 0.000 0.851 90 R HN 0.230 nan 8.270 nan 0.000 0.432 91 L N 1.007 122.237 121.223 0.012 0.000 2.291 91 L HA -0.057 4.283 4.340 0.000 0.000 0.214 91 L C 2.118 178.992 176.870 0.005 0.000 1.120 91 L CA 1.637 56.481 54.840 0.006 0.000 0.799 91 L CB -0.915 41.147 42.059 0.004 0.000 0.925 91 L HN 0.261 nan 8.230 nan 0.000 0.446 92 S N -1.653 114.054 115.700 0.012 0.000 2.556 92 S HA 0.261 4.731 4.470 0.000 0.000 0.216 92 S C 1.321 175.925 174.600 0.007 0.000 0.970 92 S CA 0.320 58.525 58.200 0.008 0.000 0.912 92 S CB 0.387 63.598 63.200 0.019 0.000 0.790 92 S HN 0.468 nan 8.310 nan 0.000 0.504 93 G N 0.283 109.088 108.800 0.008 0.000 2.171 93 G HA2 0.207 4.167 3.960 0.000 0.000 0.238 93 G HA3 0.207 4.167 3.960 0.000 0.000 0.238 93 G C 0.947 175.853 174.900 0.009 0.000 1.039 93 G CA 0.169 45.273 45.100 0.007 0.000 0.759 93 G HN 1.814 nan 8.290 nan 0.000 0.501 94 G N -1.525 107.285 108.800 0.015 0.000 2.179 94 G HA2 -0.189 3.771 3.960 0.000 0.000 0.220 94 G HA3 -0.189 3.771 3.960 0.000 0.000 0.220 94 G C 0.412 175.326 174.900 0.023 0.000 0.990 94 G CA 0.779 45.890 45.100 0.018 0.000 0.646 94 G HN 1.004 nan 8.290 nan 0.000 0.517 95 K N 1.026 121.442 120.400 0.026 0.000 2.126 95 K HA 0.627 4.947 4.320 0.000 0.000 0.257 95 K C 0.648 177.283 176.600 0.058 0.000 1.007 95 K CA 0.399 56.706 56.287 0.033 0.000 0.928 95 K CB 1.069 33.584 32.500 0.025 0.000 1.013 95 K HN 0.400 nan 8.250 nan 0.000 0.473 96 T N -2.966 111.629 114.554 0.067 0.000 2.804 96 T HA 0.625 4.976 4.350 0.000 0.000 0.290 96 T C -0.419 174.347 174.700 0.110 0.000 1.099 96 T CA -0.967 61.194 62.100 0.103 0.000 1.011 96 T CB 1.096 70.022 68.868 0.097 0.000 1.291 96 T HN 0.398 nan 8.240 nan 0.000 0.523 97 V N -2.207 117.795 119.914 0.146 0.000 3.074 97 V HA 0.913 5.033 4.120 0.000 0.000 0.314 97 V C -0.656 175.490 176.094 0.086 0.000 1.117 97 V CA -0.760 61.609 62.300 0.114 0.000 1.014 97 V CB 1.639 33.552 31.823 0.150 0.000 1.057 97 V HN 1.104 nan 8.190 nan 0.000 0.438 98 T N 1.856 116.437 114.554 0.045 0.000 2.807 98 T HA 0.608 4.958 4.350 0.000 0.000 0.279 98 T C -0.605 174.094 174.700 -0.002 0.000 0.993 98 T CA -0.330 61.786 62.100 0.026 0.000 0.970 98 T CB 1.585 70.473 68.868 0.034 0.000 0.950 98 T HN 0.706 nan 8.240 nan 0.000 0.441 99 V N 4.789 124.667 119.914 -0.059 0.000 2.333 99 V HA 0.478 4.598 4.120 0.000 0.000 0.274 99 V C -1.167 175.005 176.094 0.130 0.000 1.028 99 V CA -0.481 61.788 62.300 -0.051 0.000 0.851 99 V CB 0.233 31.918 31.823 -0.231 0.000 1.000 99 V HN 0.826 nan 8.190 nan 0.000 0.456 100 Y N 3.763 124.051 120.300 -0.020 0.000 2.313 100 Y HA 0.592 5.142 4.550 0.000 0.000 0.320 100 Y C 0.447 176.352 175.900 0.008 0.000 1.171 100 Y CA -0.821 57.280 58.100 0.001 0.000 1.093 100 Y CB 1.410 39.875 38.460 0.008 0.000 1.224 100 Y HN 0.708 nan 8.280 nan 0.000 0.421 101 G N 3.900 112.534 108.800 -0.277 0.000 2.474 101 G HA2 0.017 3.977 3.960 0.000 0.000 0.233 101 G HA3 0.017 3.977 3.960 0.000 0.000 0.233 101 G C 0.591 175.353 174.900 -0.230 0.000 1.278 101 G CA 0.142 45.111 45.100 -0.218 0.000 0.861 101 G HN 0.909 nan 8.290 nan 0.000 0.567 102 Q N 0.626 120.370 119.800 -0.094 0.000 2.124 102 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 102 Q C 2.422 178.378 176.000 -0.073 0.000 0.977 102 Q CA 1.938 57.711 55.803 -0.050 0.000 0.850 102 Q CB -0.191 28.546 28.738 -0.001 0.000 0.901 102 Q HN 0.655 nan 8.270 nan 0.000 0.429 103 T N 0.729 115.228 114.554 -0.092 0.000 2.720 103 T HA -0.163 4.188 4.350 0.000 0.000 0.268 103 T C 1.359 175.990 174.700 -0.115 0.000 1.037 103 T CA 1.627 63.678 62.100 -0.081 0.000 1.144 103 T CB -0.164 68.655 68.868 -0.081 0.000 0.864 103 T HN 0.342 nan 8.240 nan 0.000 0.444 104 E N 0.556 120.615 120.200 -0.236 0.000 2.072 104 E HA -0.029 4.321 4.350 0.000 0.000 0.191 104 E C 2.363 178.867 176.600 -0.160 0.000 0.985 104 E CA 0.461 56.678 56.400 -0.305 0.000 0.801 104 E CB -0.651 28.589 29.700 -0.767 0.000 0.750 104 E HN 0.227 nan 8.360 nan 0.000 0.452 105 V N 0.739 120.567 119.914 -0.143 0.000 2.343 105 V HA -0.280 3.840 4.120 0.000 0.000 0.247 105 V C 2.085 178.214 176.094 0.058 0.000 1.051 105 V CA 2.228 64.577 62.300 0.081 0.000 1.036 105 V CB -0.785 31.098 31.823 0.099 0.000 0.654 105 V HN 0.347 nan 8.190 nan 0.000 0.451 106 T N -0.517 114.048 114.554 0.018 0.000 2.821 106 T HA -0.200 4.150 4.350 0.000 0.000 0.267 106 T C 2.036 176.758 174.700 0.036 0.000 1.046 106 T CA 1.546 63.666 62.100 0.033 0.000 1.139 106 T CB -0.248 68.638 68.868 0.030 0.000 0.871 106 T HN 0.399 nan 8.240 nan 0.000 0.454 107 R N 0.990 121.501 120.500 0.018 0.000 2.081 107 R HA -0.134 4.206 4.340 0.000 0.000 0.235 107 R C 1.718 178.041 176.300 0.040 0.000 1.131 107 R CA 1.712 57.824 56.100 0.021 0.000 0.960 107 R CB -0.263 30.038 30.300 0.001 0.000 0.856 107 R HN 0.267 nan 8.270 nan 0.000 0.436 108 D N 0.756 121.194 120.400 0.062 0.000 2.097 108 D HA -0.161 4.479 4.640 0.000 0.000 0.195 108 D C 2.034 178.367 176.300 0.054 0.000 0.989 108 D CA 1.119 55.165 54.000 0.077 0.000 0.827 108 D CB -0.225 40.652 40.800 0.129 0.000 0.966 108 D HN 0.258 nan 8.370 nan 0.000 0.456 109 L N -0.097 121.158 121.223 0.053 0.000 2.046 109 L HA -0.123 4.217 4.340 0.000 0.000 0.208 109 L C 2.597 179.486 176.870 0.031 0.000 1.077 109 L CA 0.850 55.712 54.840 0.037 0.000 0.747 109 L CB -0.285 41.796 42.059 0.037 0.000 0.896 109 L HN 0.012 nan 8.230 nan 0.000 0.432 110 M N -0.842 118.785 119.600 0.045 0.000 2.117 110 M HA -0.225 4.255 4.480 0.000 0.000 0.262 110 M C 2.171 178.493 176.300 0.036 0.000 1.065 110 M CA 1.729 57.063 55.300 0.057 0.000 1.114 110 M CB -0.335 32.307 32.600 0.070 0.000 1.361 110 M HN 0.200 nan 8.290 nan 0.000 0.408 111 E N 0.137 120.354 120.200 0.028 0.000 2.072 111 E HA -0.153 4.197 4.350 0.000 0.000 0.191 111 E C 2.112 178.718 176.600 0.010 0.000 0.985 111 E CA 1.201 57.612 56.400 0.018 0.000 0.801 111 E CB -0.126 29.587 29.700 0.021 0.000 0.750 111 E HN 0.514 nan 8.360 nan 0.000 0.452 112 A N 1.516 124.342 122.820 0.010 0.000 1.902 112 A HA -0.201 4.119 4.320 0.000 0.000 0.217 112 A C 2.103 179.671 177.584 -0.028 0.000 1.181 112 A CA 1.510 53.546 52.037 -0.001 0.000 0.623 112 A CB -0.421 18.582 19.000 0.004 0.000 0.818 112 A HN 0.069 nan 8.150 nan 0.000 0.443 113 R N -0.351 120.130 120.500 -0.032 0.000 2.092 113 R HA -0.141 4.199 4.340 0.000 0.000 0.231 113 R C 2.206 178.464 176.300 -0.069 0.000 1.119 113 R CA 1.616 57.671 56.100 -0.074 0.000 0.970 113 R CB -0.258 30.012 30.300 -0.051 0.000 0.864 113 R HN 0.724 nan 8.270 nan 0.000 0.440 114 E N -0.132 120.055 120.200 -0.021 0.000 2.051 114 E HA -0.196 4.154 4.350 0.000 0.000 0.192 114 E C 1.729 178.317 176.600 -0.021 0.000 0.991 114 E CA 1.227 57.621 56.400 -0.010 0.000 0.799 114 E CB -0.115 29.591 29.700 0.010 0.000 0.748 114 E HN 0.467 nan 8.360 nan 0.000 0.449 115 A N 0.245 123.054 122.820 -0.018 0.000 1.972 115 A HA -0.175 4.145 4.320 0.000 0.000 0.219 115 A C 2.306 179.879 177.584 -0.018 0.000 1.169 115 A CA 1.334 53.365 52.037 -0.011 0.000 0.635 115 A CB -0.647 18.352 19.000 -0.001 0.000 0.810 115 A HN 0.503 nan 8.150 nan 0.000 0.446 116 C N -1.574 117.693 119.300 -0.056 0.000 2.539 116 C HA 0.394 4.854 4.460 0.000 0.000 0.268 116 C C 2.031 176.964 174.990 -0.096 0.000 1.395 116 C CA 0.323 59.296 59.018 -0.075 0.000 1.757 116 C CB -1.120 26.500 27.740 -0.200 0.000 1.851 116 C HN 1.073 nan 8.230 nan 0.000 0.545 117 G N 0.630 109.375 108.800 -0.091 0.000 2.147 117 G HA2 -0.072 3.888 3.960 0.000 0.000 0.244 117 G HA3 -0.072 3.888 3.960 0.000 0.000 0.244 117 G C 0.129 174.976 174.900 -0.088 0.000 1.005 117 G CA 0.307 45.373 45.100 -0.056 0.000 0.713 117 G HN 0.911 nan 8.290 nan 0.000 0.515 118 A N -0.158 122.535 122.820 -0.211 0.000 2.386 118 A HA 0.697 5.018 4.320 0.000 0.000 0.248 118 A C 0.915 178.450 177.584 -0.082 0.000 1.082 118 A CA 0.888 52.811 52.037 -0.191 0.000 0.789 118 A CB 0.343 19.135 19.000 -0.346 0.000 1.025 118 A HN 0.889 nan 8.150 nan 0.000 0.490 119 T N 2.186 116.715 114.554 -0.042 0.000 2.851 119 T HA 0.470 4.820 4.350 0.000 0.000 0.298 119 T C -0.084 174.578 174.700 -0.064 0.000 0.977 119 T CA 0.412 62.494 62.100 -0.030 0.000 1.126 119 T CB 0.267 69.128 68.868 -0.011 0.000 0.916 119 T HN 0.616 nan 8.240 nan 0.000 0.529 120 T N 2.641 117.157 114.554 -0.064 0.000 3.011 120 T HA 0.409 4.759 4.350 0.000 0.000 0.303 120 T C -0.522 174.092 174.700 -0.143 0.000 0.997 120 T CA -0.613 61.394 62.100 -0.154 0.000 1.007 120 T CB 1.307 70.086 68.868 -0.148 0.000 1.017 120 T HN 0.345 nan 8.240 nan 0.000 0.443 121 V N 4.422 124.192 119.914 -0.240 0.000 2.293 121 V HA 0.377 4.497 4.120 0.000 0.000 0.275 121 V C -0.742 175.221 176.094 -0.218 0.000 1.021 121 V CA -0.878 61.332 62.300 -0.150 0.000 0.815 121 V CB -0.277 31.443 31.823 -0.171 0.000 1.025 121 V HN 0.792 nan 8.190 nan 0.000 0.448 122 Y N 2.323 122.604 120.300 -0.032 0.000 2.298 122 Y HA 0.267 4.817 4.550 0.000 0.000 0.329 122 Y C 1.343 177.236 175.900 -0.011 0.000 1.293 122 Y CA -0.040 58.043 58.100 -0.027 0.000 1.388 122 Y CB 0.509 38.962 38.460 -0.012 0.000 1.309 122 Y HN 0.635 nan 8.280 nan 0.000 0.544 123 Q N -0.700 119.192 119.800 0.153 0.000 2.481 123 Q HA -0.234 4.106 4.340 0.000 0.000 0.272 123 Q C -0.600 175.447 176.000 0.080 0.000 1.157 123 Q CA 0.333 56.189 55.803 0.088 0.000 0.935 123 Q CB -1.368 27.425 28.738 0.091 0.000 1.338 123 Q HN 0.635 nan 8.270 nan 0.000 0.494 124 A N 0.295 123.135 122.820 0.034 0.000 2.457 124 A HA 0.620 4.940 4.320 0.000 0.000 0.298 124 A C 0.519 178.151 177.584 0.081 0.000 1.288 124 A CA 0.504 52.579 52.037 0.063 0.000 0.956 124 A CB 0.262 19.142 19.000 -0.200 0.000 1.135 124 A HN 0.480 nan 8.150 nan 0.000 0.535 125 A N 2.488 125.391 122.820 0.138 0.000 2.293 125 A HA 0.632 4.952 4.320 0.000 0.000 0.302 125 A C 0.571 178.219 177.584 0.107 0.000 1.119 125 A CA -0.367 51.722 52.037 0.087 0.000 0.823 125 A CB -0.041 18.997 19.000 0.064 0.000 1.097 125 A HN 0.999 nan 8.150 nan 0.000 0.491 126 E N -0.426 119.810 120.200 0.060 0.000 2.228 126 E HA -0.135 4.216 4.350 0.000 0.000 0.213 126 E C -0.309 176.343 176.600 0.088 0.000 1.282 126 E CA 0.742 57.176 56.400 0.057 0.000 0.707 126 E CB -1.763 27.968 29.700 0.052 0.000 1.150 126 E HN 0.484 nan 8.360 nan 0.000 0.362 127 V N 1.407 121.366 119.914 0.075 0.000 2.599 127 V HA 0.093 4.214 4.120 0.000 0.000 0.300 127 V C 0.872 176.982 176.094 0.027 0.000 1.034 127 V CA 0.517 62.868 62.300 0.085 0.000 1.115 127 V CB 0.782 32.615 31.823 0.016 0.000 0.934 127 V HN 0.201 nan 8.190 nan 0.000 0.485 128 R N 4.014 124.534 120.500 0.032 0.000 2.686 128 R HA 0.604 4.945 4.340 0.000 0.000 0.283 128 R C -1.480 174.641 176.300 -0.297 0.000 0.978 128 R CA -0.976 55.044 56.100 -0.133 0.000 0.897 128 R CB 1.944 32.180 30.300 -0.108 0.000 1.192 128 R HN 0.395 nan 8.270 nan 0.000 0.457 129 L N 3.455 124.406 121.223 -0.454 0.000 2.317 129 L HA 0.487 4.827 4.340 0.000 0.000 0.281 129 L C 0.112 176.535 176.870 -0.745 0.000 1.024 129 L CA -0.214 54.373 54.840 -0.422 0.000 0.810 129 L CB 0.961 42.897 42.059 -0.205 0.000 1.240 129 L HN 0.439 nan 8.230 nan 0.000 0.427 130 H N 1.581 120.424 119.070 -0.378 0.000 2.895 130 H HA 0.286 4.842 4.556 0.000 0.000 0.373 130 H C -0.793 174.300 175.328 -0.391 0.000 1.174 130 H CA -0.799 54.942 56.048 -0.511 0.000 1.144 130 H CB 1.845 30.931 29.762 -1.127 0.000 1.793 130 H HN 0.492 nan 8.280 nan 0.000 0.551 131 D N 1.352 121.705 120.400 -0.079 0.000 2.686 131 D HA -0.169 4.472 4.640 0.000 0.000 0.235 131 D C 1.252 177.532 176.300 -0.033 0.000 1.160 131 D CA 0.436 54.432 54.000 -0.007 0.000 0.645 131 D CB -1.153 39.701 40.800 0.089 0.000 1.039 131 D HN 0.500 nan 8.370 nan 0.000 0.423 132 L N -0.463 120.726 121.223 -0.056 0.000 2.191 132 L HA -0.203 4.137 4.340 0.000 0.000 0.212 132 L C 2.245 179.024 176.870 -0.152 0.000 1.103 132 L CA 1.293 56.079 54.840 -0.091 0.000 0.769 132 L CB -0.223 41.802 42.059 -0.056 0.000 0.908 132 L HN 0.264 nan 8.230 nan 0.000 0.438 133 Q N -0.484 119.236 119.800 -0.132 0.000 2.319 133 Q HA 0.142 4.482 4.340 0.000 0.000 0.202 133 Q C 1.070 177.028 176.000 -0.070 0.000 0.896 133 Q CA -0.009 55.709 55.803 -0.143 0.000 0.942 133 Q CB 0.552 29.208 28.738 -0.136 0.000 1.083 133 Q HN 0.451 nan 8.270 nan 0.000 0.510 134 G N 1.522 110.299 108.800 -0.038 0.000 2.621 134 G HA2 0.013 3.973 3.960 0.000 0.000 0.271 134 G HA3 0.013 3.973 3.960 0.000 0.000 0.271 134 G C 0.455 175.340 174.900 -0.025 0.000 1.236 134 G CA -0.331 44.762 45.100 -0.013 0.000 0.958 134 G HN 0.294 nan 8.290 nan 0.000 0.512 135 E N -1.370 118.819 120.200 -0.018 0.000 2.442 135 E HA 0.080 4.430 4.350 0.000 0.000 0.195 135 E C 0.546 177.120 176.600 -0.044 0.000 1.030 135 E CA 0.268 56.645 56.400 -0.038 0.000 0.869 135 E CB 0.254 29.937 29.700 -0.028 0.000 0.857 135 E HN 0.322 nan 8.360 nan 0.000 0.505 136 R N 1.967 122.466 120.500 -0.003 0.000 2.639 136 R HA 0.275 4.615 4.340 0.000 0.000 0.273 136 R C -2.604 173.760 176.300 0.108 0.000 1.732 136 R CA -1.661 54.456 56.100 0.029 0.000 1.586 136 R CB 1.210 31.531 30.300 0.035 0.000 1.263 136 R HN 0.153 nan 8.270 nan 0.000 0.615 137 P HA 0.093 nan 4.420 nan 0.000 0.274 137 P C -1.210 176.224 177.300 0.224 0.000 1.246 137 P CA -0.110 63.050 63.100 0.101 0.000 0.795 137 P CB 0.696 32.407 31.700 0.018 0.000 1.006 138 Y N -2.223 118.137 120.300 0.099 0.000 2.625 138 Y HA 0.684 5.234 4.550 0.000 0.000 0.338 138 Y C -1.623 174.408 175.900 0.219 0.000 1.123 138 Y CA -1.457 56.716 58.100 0.122 0.000 1.046 138 Y CB 0.640 39.145 38.460 0.075 0.000 1.299 138 Y HN 0.088 nan 8.280 nan 0.000 0.464 139 V N 1.914 122.038 119.914 0.350 0.000 2.604 139 V HA 0.727 4.847 4.120 0.000 0.000 0.305 139 V C -0.430 175.937 176.094 0.455 0.000 1.043 139 V CA -0.311 62.174 62.300 0.308 0.000 0.888 139 V CB 1.899 33.843 31.823 0.202 0.000 0.995 139 V HN 1.024 nan 8.190 nan 0.000 0.429 140 T N 1.645 116.469 114.554 0.451 0.000 2.885 140 T HA 0.918 5.268 4.350 0.000 0.000 0.285 140 T C -0.826 174.118 174.700 0.406 0.000 1.019 140 T CA -0.554 61.768 62.100 0.370 0.000 1.010 140 T CB 1.896 70.944 68.868 0.301 0.000 1.022 140 T HN 0.766 nan 8.240 nan 0.000 0.466 141 F N -1.394 118.607 119.950 0.084 0.000 2.779 141 F HA 0.811 5.338 4.527 0.000 0.000 0.316 141 F C -1.276 174.547 175.800 0.038 0.000 1.164 141 F CA -1.375 56.654 58.000 0.049 0.000 0.924 141 F CB 1.162 40.181 39.000 0.031 0.000 1.348 141 F HN 0.586 nan 8.300 nan 0.000 0.467 142 E N 0.903 121.189 120.200 0.144 0.000 2.187 142 E HA 0.502 4.852 4.350 0.000 0.000 0.268 142 E C -1.369 175.306 176.600 0.124 0.000 0.896 142 E CA -1.045 55.369 56.400 0.024 0.000 0.766 142 E CB 2.674 32.396 29.700 0.036 0.000 1.142 142 E HN 0.588 nan 8.360 nan 0.000 0.408 143 R N 2.662 123.193 120.500 0.051 0.000 2.451 143 R HA 0.111 4.451 4.340 0.000 0.000 0.307 143 R C -1.188 175.139 176.300 0.046 0.000 0.965 143 R CA -0.442 55.722 56.100 0.107 0.000 0.865 143 R CB 0.408 30.802 30.300 0.156 0.000 1.174 143 R HN 0.663 nan 8.270 nan 0.000 0.455 144 D N 2.943 123.374 120.400 0.050 0.000 2.704 144 D HA -0.224 4.416 4.640 0.000 0.000 0.232 144 D C 0.723 177.031 176.300 0.014 0.000 1.183 144 D CA 1.419 55.437 54.000 0.031 0.000 0.647 144 D CB -1.232 39.586 40.800 0.031 0.000 1.013 144 D HN 0.963 nan 8.370 nan 0.000 0.415 145 G N -0.296 108.510 108.800 0.010 0.000 2.420 145 G HA2 -0.310 3.651 3.960 0.000 0.000 0.221 145 G HA3 -0.310 3.651 3.960 0.000 0.000 0.221 145 G C 0.047 174.937 174.900 -0.017 0.000 1.117 145 G CA 0.135 45.234 45.100 -0.001 0.000 0.657 145 G HN 1.038 nan 8.290 nan 0.000 0.512 146 E N 0.915 121.096 120.200 -0.031 0.000 2.227 146 E HA 0.669 5.019 4.350 0.000 0.000 0.282 146 E C -0.025 176.511 176.600 -0.106 0.000 1.015 146 E CA -0.996 55.369 56.400 -0.058 0.000 0.823 146 E CB 1.451 31.116 29.700 -0.058 0.000 1.081 146 E HN 0.266 nan 8.360 nan 0.000 0.396 147 R N 3.972 124.406 120.500 -0.110 0.000 2.248 147 R HA 0.254 4.595 4.340 0.000 0.000 0.328 147 R C -1.066 175.090 176.300 -0.240 0.000 1.067 147 R CA -0.120 55.886 56.100 -0.158 0.000 0.924 147 R CB -0.113 30.137 30.300 -0.083 0.000 1.013 147 R HN 0.639 nan 8.270 nan 0.000 0.454 148 L N 3.817 124.758 121.223 -0.470 0.000 2.334 148 L HA 0.635 4.975 4.340 0.000 0.000 0.270 148 L C 0.316 176.936 176.870 -0.418 0.000 1.018 148 L CA -1.159 53.376 54.840 -0.509 0.000 0.811 148 L CB 1.669 43.282 42.059 -0.743 0.000 1.271 148 L HN 0.529 nan 8.230 nan 0.000 0.443 149 R N 1.661 122.054 120.500 -0.178 0.000 2.562 149 R HA 0.663 5.003 4.340 0.000 0.000 0.298 149 R C -1.766 174.607 176.300 0.121 0.000 0.961 149 R CA -0.719 55.389 56.100 0.012 0.000 0.881 149 R CB 1.819 32.089 30.300 -0.051 0.000 1.159 149 R HN 0.491 nan 8.270 nan 0.000 0.450 150 L N 3.952 125.336 121.223 0.268 0.000 2.343 150 L HA 0.461 4.802 4.340 0.000 0.000 0.278 150 L C -1.356 175.644 176.870 0.218 0.000 0.996 150 L CA -0.293 54.698 54.840 0.251 0.000 0.831 150 L CB 1.776 44.030 42.059 0.325 0.000 1.232 150 L HN 0.655 nan 8.230 nan 0.000 0.413 151 D N 4.398 124.882 120.400 0.140 0.000 2.225 151 D HA 0.613 5.253 4.640 0.000 0.000 0.249 151 D C -0.453 175.914 176.300 0.110 0.000 1.052 151 D CA 0.125 54.203 54.000 0.130 0.000 0.909 151 D CB 1.741 42.574 40.800 0.055 0.000 1.186 151 D HN 0.835 nan 8.370 nan 0.000 0.431 152 C N -0.470 118.893 119.300 0.105 0.000 3.314 152 C HA 0.415 4.875 4.460 0.000 0.000 0.344 152 C C 0.481 175.484 174.990 0.023 0.000 1.461 152 C CA -0.668 58.398 59.018 0.080 0.000 1.249 152 C CB 1.385 29.187 27.740 0.103 0.000 1.632 152 C HN 0.499 nan 8.230 nan 0.000 0.452 153 D N -0.674 119.718 120.400 -0.013 0.000 2.323 153 D HA 0.218 4.858 4.640 0.000 0.000 0.218 153 D C -0.347 175.661 176.300 -0.487 0.000 0.973 153 D CA 1.610 55.445 54.000 -0.274 0.000 0.890 153 D CB 0.136 40.755 40.800 -0.300 0.000 1.011 153 D HN 0.675 nan 8.370 nan 0.000 0.499 154 Y N -0.669 119.728 120.300 0.160 0.000 2.581 154 Y HA 0.526 5.076 4.550 0.000 0.000 0.345 154 Y C -0.401 175.589 175.900 0.150 0.000 1.036 154 Y CA -0.997 57.211 58.100 0.180 0.000 1.042 154 Y CB 1.993 40.593 38.460 0.233 0.000 1.289 154 Y HN -0.347 nan 8.280 nan 0.000 0.471 155 I N 1.820 122.588 120.570 0.331 0.000 2.466 155 I HA 0.674 4.845 4.170 0.000 0.000 0.289 155 I C -0.775 175.469 176.117 0.212 0.000 1.026 155 I CA -1.017 60.400 61.300 0.195 0.000 1.078 155 I CB 1.889 39.949 38.000 0.099 0.000 1.249 155 I HN 0.712 nan 8.210 nan 0.000 0.429 156 A N 4.523 127.431 122.820 0.147 0.000 2.258 156 A HA 0.691 5.011 4.320 0.000 0.000 0.316 156 A C 0.323 177.948 177.584 0.068 0.000 1.279 156 A CA -0.525 51.584 52.037 0.120 0.000 0.876 156 A CB 0.626 19.668 19.000 0.070 0.000 1.170 156 A HN 0.867 nan 8.150 nan 0.000 0.520 157 G N 0.935 109.776 108.800 0.068 0.000 2.444 157 G HA2 0.406 4.366 3.960 0.000 0.000 0.303 157 G HA3 0.406 4.366 3.960 0.000 0.000 0.303 157 G C 0.050 174.965 174.900 0.026 0.000 1.032 157 G CA -0.145 44.973 45.100 0.031 0.000 1.137 157 G HN 0.755 nan 8.290 nan 0.000 0.430 158 C N 2.898 122.204 119.300 0.009 0.000 2.557 158 C HA 0.205 4.665 4.460 0.000 0.000 0.281 158 C C 0.815 175.800 174.990 -0.008 0.000 1.490 158 C CA -1.002 58.020 59.018 0.006 0.000 1.771 158 C CB -0.593 27.152 27.740 0.009 0.000 2.887 158 C HN 0.811 nan 8.230 nan 0.000 0.527 159 D N -0.038 120.352 120.400 -0.016 0.000 2.395 159 D HA 0.350 4.990 4.640 0.000 0.000 0.226 159 D C 1.086 177.378 176.300 -0.012 0.000 1.146 159 D CA 0.484 54.471 54.000 -0.021 0.000 0.830 159 D CB -0.160 40.619 40.800 -0.035 0.000 0.958 159 D HN 0.513 nan 8.370 nan 0.000 0.501 160 G N 0.453 109.249 108.800 -0.007 0.000 2.804 160 G HA2 -0.348 3.612 3.960 0.000 0.000 0.230 160 G HA3 -0.348 3.612 3.960 0.000 0.000 0.230 160 G C 0.259 175.150 174.900 -0.015 0.000 1.386 160 G CA -0.230 44.878 45.100 0.012 0.000 0.875 160 G HN 0.145 nan 8.290 nan 0.000 0.557 161 F N 0.393 120.231 119.950 -0.187 0.000 2.161 161 F HA -0.020 4.507 4.527 0.000 0.000 0.300 161 F C 2.318 177.846 175.800 -0.454 0.000 1.089 161 F CA 2.634 60.410 58.000 -0.373 0.000 1.282 161 F CB -0.133 38.574 39.000 -0.488 0.000 1.010 161 F HN 0.507 nan 8.300 nan 0.000 0.485 162 H N -0.801 118.166 119.070 -0.172 0.000 2.519 162 H HA 0.305 4.862 4.556 0.000 0.000 0.289 162 H C 1.186 176.412 175.328 -0.170 0.000 1.040 162 H CA 0.004 55.916 56.048 -0.226 0.000 1.165 162 H CB -0.439 29.265 29.762 -0.098 0.000 1.462 162 H HN 0.199 nan 8.280 nan 0.000 0.555 163 G N 0.058 108.803 108.800 -0.091 0.000 2.634 163 G HA2 0.074 4.034 3.960 0.000 0.000 0.255 163 G HA3 0.074 4.034 3.960 0.000 0.000 0.255 163 G C 0.874 175.722 174.900 -0.086 0.000 1.205 163 G CA -0.363 44.697 45.100 -0.068 0.000 0.884 163 G HN 0.329 nan 8.290 nan 0.000 0.549 164 I N 0.401 120.930 120.570 -0.068 0.000 2.716 164 I HA -0.063 4.107 4.170 0.000 0.000 0.259 164 I C 2.842 178.914 176.117 -0.075 0.000 1.172 164 I CA 1.696 62.953 61.300 -0.072 0.000 1.478 164 I CB -0.157 37.806 38.000 -0.062 0.000 1.104 164 I HN 0.529 nan 8.210 nan 0.000 0.439 165 S N 0.666 116.328 115.700 -0.063 0.000 2.359 165 S HA -0.294 4.176 4.470 0.000 0.000 0.224 165 S C 2.344 176.914 174.600 -0.050 0.000 1.035 165 S CA 1.458 59.628 58.200 -0.050 0.000 1.018 165 S CB -0.810 62.374 63.200 -0.026 0.000 0.876 165 S HN 0.558 nan 8.310 nan 0.000 0.448 166 R N 0.632 121.098 120.500 -0.057 0.000 2.115 166 R HA -0.011 4.329 4.340 0.000 0.000 0.230 166 R C 2.156 178.415 176.300 -0.069 0.000 1.111 166 R CA 1.216 57.288 56.100 -0.047 0.000 0.976 166 R CB -0.193 30.083 30.300 -0.040 0.000 0.870 166 R HN 0.393 nan 8.270 nan 0.000 0.445 167 Q N -0.269 119.478 119.800 -0.089 0.000 2.369 167 Q HA 0.003 4.343 4.340 0.000 0.000 0.206 167 Q C 1.552 177.499 176.000 -0.088 0.000 0.963 167 Q CA 1.011 56.760 55.803 -0.090 0.000 0.894 167 Q CB 0.349 29.031 28.738 -0.093 0.000 0.965 167 Q HN 0.235 nan 8.270 nan 0.000 0.475 168 S N -0.015 115.633 115.700 -0.087 0.000 2.558 168 S HA 0.168 4.638 4.470 0.000 0.000 0.217 168 S C 0.860 175.400 174.600 -0.099 0.000 0.975 168 S CA -0.047 58.098 58.200 -0.090 0.000 0.912 168 S CB 0.295 63.441 63.200 -0.090 0.000 0.776 168 S HN 0.244 nan 8.310 nan 0.000 0.526 169 I N 2.821 123.310 120.570 -0.135 0.000 2.365 169 I HA 0.263 4.433 4.170 0.000 0.000 0.291 169 I C -2.571 173.390 176.117 -0.261 0.000 1.004 169 I CA -2.666 58.464 61.300 -0.283 0.000 1.311 169 I CB 0.959 38.812 38.000 -0.245 0.000 1.401 169 I HN -0.193 nan 8.210 nan 0.000 0.491 170 P HA -0.044 nan 4.420 nan 0.000 0.260 170 P C 0.521 177.727 177.300 -0.156 0.000 1.185 170 P CA 0.152 63.140 63.100 -0.188 0.000 0.763 170 P CB 0.814 32.409 31.700 -0.175 0.000 0.776 171 A N 4.463 127.221 122.820 -0.104 0.000 2.042 171 A HA -0.262 4.058 4.320 0.000 0.000 0.222 171 A C 1.757 179.297 177.584 -0.073 0.000 1.167 171 A CA 1.662 53.652 52.037 -0.079 0.000 0.649 171 A CB -0.782 18.183 19.000 -0.058 0.000 0.809 171 A HN 0.613 nan 8.150 nan 0.000 0.457 172 E N -0.966 119.191 120.200 -0.071 0.000 2.347 172 E HA -0.081 4.270 4.350 0.000 0.000 0.196 172 E C 1.733 178.300 176.600 -0.055 0.000 1.008 172 E CA 0.245 56.611 56.400 -0.057 0.000 0.852 172 E CB -0.006 29.668 29.700 -0.044 0.000 0.783 172 E HN 0.383 nan 8.360 nan 0.000 0.505 173 R N 0.160 120.614 120.500 -0.077 0.000 2.275 173 R HA 0.152 4.493 4.340 0.000 0.000 0.199 173 R C 0.576 176.851 176.300 -0.042 0.000 0.989 173 R CA 0.325 56.389 56.100 -0.060 0.000 1.016 173 R CB 0.076 30.310 30.300 -0.110 0.000 0.918 173 R HN 0.156 nan 8.270 nan 0.000 0.473 174 L N 0.833 122.024 121.223 -0.054 0.000 2.325 174 L HA 0.408 4.749 4.340 0.000 0.000 0.278 174 L C 0.134 176.969 176.870 -0.059 0.000 1.023 174 L CA -0.597 54.221 54.840 -0.037 0.000 0.811 174 L CB 1.794 43.831 42.059 -0.037 0.000 1.249 174 L HN -0.289 nan 8.230 nan 0.000 0.431 175 K N 1.855 122.222 120.400 -0.055 0.000 2.307 175 K HA 0.565 4.885 4.320 0.000 0.000 0.263 175 K C -1.303 175.134 176.600 -0.273 0.000 0.973 175 K CA -0.548 55.632 56.287 -0.178 0.000 0.846 175 K CB 2.127 34.571 32.500 -0.093 0.000 1.100 175 K HN 0.276 nan 8.250 nan 0.000 0.438 176 V N 4.961 124.626 119.914 -0.415 0.000 2.435 176 V HA 0.471 4.591 4.120 0.000 0.000 0.290 176 V C -0.854 174.888 176.094 -0.587 0.000 1.030 176 V CA -0.714 61.347 62.300 -0.398 0.000 0.881 176 V CB 0.907 32.617 31.823 -0.188 0.000 0.983 176 V HN 0.542 nan 8.190 nan 0.000 0.445 177 F N 2.946 122.777 119.950 -0.198 0.000 2.477 177 F HA 0.682 5.209 4.527 0.000 0.000 0.335 177 F C 0.084 175.827 175.800 -0.095 0.000 1.130 177 F CA -0.447 57.523 58.000 -0.050 0.000 0.948 177 F CB 1.695 40.790 39.000 0.158 0.000 1.154 177 F HN 0.518 nan 8.300 nan 0.000 0.439 178 E N 3.075 123.349 120.200 0.124 0.000 2.366 178 E HA 0.597 4.947 4.350 0.000 0.000 0.278 178 E C -1.605 175.035 176.600 0.066 0.000 0.923 178 E CA -0.991 55.492 56.400 0.139 0.000 0.761 178 E CB 2.441 32.279 29.700 0.231 0.000 1.231 178 E HN 0.716 nan 8.360 nan 0.000 0.443 179 R N 3.068 123.579 120.500 0.018 0.000 2.574 179 R HA 0.507 4.847 4.340 0.000 0.000 0.288 179 R C -1.941 174.213 176.300 -0.243 0.000 1.004 179 R CA -0.597 55.417 56.100 -0.142 0.000 0.895 179 R CB 1.870 32.037 30.300 -0.221 0.000 1.191 179 R HN 0.286 nan 8.270 nan 0.000 0.444 180 V N 5.019 124.761 119.914 -0.287 0.000 2.459 180 V HA 0.411 4.531 4.120 0.000 0.000 0.295 180 V C -0.862 174.969 176.094 -0.438 0.000 1.029 180 V CA -0.661 61.486 62.300 -0.255 0.000 0.874 180 V CB 1.274 33.021 31.823 -0.127 0.000 0.985 180 V HN 0.634 nan 8.190 nan 0.000 0.438 181 Y N 5.605 125.733 120.300 -0.286 0.000 2.320 181 Y HA 0.383 4.933 4.550 0.000 0.000 0.324 181 Y C -1.381 174.151 175.900 -0.613 0.000 1.190 181 Y CA -2.272 55.494 58.100 -0.557 0.000 1.215 181 Y CB 1.037 38.937 38.460 -0.934 0.000 1.221 181 Y HN 0.439 nan 8.280 nan 0.000 0.486 182 P HA 0.074 nan 4.420 nan 0.000 0.243 182 P C -1.293 175.923 177.300 -0.140 0.000 1.668 182 P CA 0.463 63.420 63.100 -0.239 0.000 0.898 182 P CB -0.667 30.997 31.700 -0.059 0.000 1.637 183 F N -3.225 116.720 119.950 -0.009 0.000 2.770 183 F HA 0.765 5.292 4.527 0.000 0.000 0.313 183 F C -0.530 175.262 175.800 -0.013 0.000 1.154 183 F CA -1.542 56.450 58.000 -0.013 0.000 0.923 183 F CB 0.329 39.301 39.000 -0.047 0.000 1.301 183 F HN -0.057 nan 8.300 nan 0.000 0.449 184 G N -0.939 108.080 108.800 0.365 0.000 3.015 184 G HA2 0.566 4.526 3.960 0.000 0.000 0.281 184 G HA3 0.566 4.526 3.960 0.000 0.000 0.281 184 G C -2.608 172.556 174.900 0.441 0.000 1.386 184 G CA -0.844 44.414 45.100 0.262 0.000 0.959 184 G HN 0.581 nan 8.290 nan 0.000 0.522 185 W N -0.017 121.331 121.300 0.081 0.000 2.475 185 W HA 0.576 5.236 4.660 0.000 0.000 0.317 185 W C -0.690 175.891 176.519 0.103 0.000 1.046 185 W CA -1.172 56.240 57.345 0.112 0.000 1.215 185 W CB 1.655 31.170 29.460 0.091 0.000 1.335 185 W HN 0.309 nan 8.180 nan 0.000 0.471 186 L N 4.279 125.648 121.223 0.243 0.000 2.255 186 L HA 0.800 5.140 4.340 0.000 0.000 0.289 186 L C 0.186 177.166 176.870 0.184 0.000 1.046 186 L CA -0.187 54.696 54.840 0.072 0.000 0.816 186 L CB 0.380 42.298 42.059 -0.235 0.000 1.197 186 L HN 0.415 nan 8.230 nan 0.000 0.427 187 G N 5.256 114.120 108.800 0.107 0.000 2.400 187 G HA2 0.593 4.553 3.960 0.000 0.000 0.333 187 G HA3 0.593 4.553 3.960 0.000 0.000 0.333 187 G C -1.729 172.901 174.900 -0.450 0.000 1.143 187 G CA -0.607 44.391 45.100 -0.169 0.000 0.914 187 G HN 0.748 nan 8.290 nan 0.000 0.480 188 L N 2.005 122.825 121.223 -0.671 0.000 2.439 188 L HA 0.634 4.974 4.340 0.000 0.000 0.270 188 L C -1.388 175.227 176.870 -0.426 0.000 0.972 188 L CA -1.001 53.406 54.840 -0.723 0.000 0.836 188 L CB 1.936 43.110 42.059 -1.475 0.000 1.255 188 L HN 0.459 nan 8.230 nan 0.000 0.404 189 L N 5.279 126.335 121.223 -0.277 0.000 2.295 189 L HA 0.900 5.241 4.340 0.000 0.000 0.285 189 L C -0.517 176.322 176.870 -0.052 0.000 1.035 189 L CA 0.142 54.891 54.840 -0.152 0.000 0.806 189 L CB 1.435 43.417 42.059 -0.128 0.000 1.214 189 L HN 0.708 nan 8.230 nan 0.000 0.426 190 A N 3.126 125.975 122.820 0.050 0.000 2.475 190 A HA 0.505 4.825 4.320 0.000 0.000 0.301 190 A C -0.914 176.730 177.584 0.100 0.000 1.059 190 A CA -0.607 51.512 52.037 0.137 0.000 0.710 190 A CB 1.080 20.297 19.000 0.362 0.000 1.288 190 A HN 0.595 nan 8.150 nan 0.000 0.408 191 D N 2.194 122.640 120.400 0.077 0.000 2.845 191 D HA 0.325 4.965 4.640 0.000 0.000 0.235 191 D C 0.077 176.410 176.300 0.054 0.000 1.158 191 D CA 0.677 54.706 54.000 0.049 0.000 0.990 191 D CB -0.077 40.741 40.800 0.030 0.000 1.094 191 D HN 0.637 nan 8.370 nan 0.000 0.486 192 T N -2.043 112.558 114.554 0.078 0.000 2.906 192 T HA 0.638 4.988 4.350 0.000 0.000 0.295 192 T C -2.952 171.791 174.700 0.072 0.000 1.061 192 T CA -2.458 59.679 62.100 0.063 0.000 1.000 192 T CB 2.327 71.232 68.868 0.061 0.000 1.103 192 T HN -0.220 nan 8.240 nan 0.000 0.486 193 P HA 0.270 nan 4.420 nan 0.000 0.271 193 P C -2.348 175.005 177.300 0.088 0.000 1.216 193 P CA -1.127 62.005 63.100 0.053 0.000 0.771 193 P CB -0.340 31.379 31.700 0.033 0.000 0.864 194 P HA -0.053 nan 4.420 nan 0.000 0.269 194 P C 0.817 178.194 177.300 0.129 0.000 1.215 194 P CA 0.036 63.198 63.100 0.103 0.000 0.780 194 P CB 0.888 32.612 31.700 0.039 0.000 0.898 195 V N 0.844 120.873 119.914 0.193 0.000 2.970 195 V HA -0.047 4.073 4.120 0.000 0.000 0.260 195 V C 0.931 177.086 176.094 0.101 0.000 1.100 195 V CA 1.891 64.275 62.300 0.140 0.000 1.122 195 V CB -0.307 31.617 31.823 0.167 0.000 0.721 195 V HN 0.763 nan 8.190 nan 0.000 0.483 196 S N -2.228 113.530 115.700 0.098 0.000 2.570 196 S HA 0.364 4.834 4.470 0.000 0.000 0.270 196 S C 0.346 174.999 174.600 0.088 0.000 1.149 196 S CA -0.013 58.246 58.200 0.097 0.000 0.837 196 S CB 1.383 64.612 63.200 0.047 0.000 1.124 196 S HN 0.673 nan 8.310 nan 0.000 0.465 197 H N 0.454 119.510 119.070 -0.024 0.000 2.551 197 H HA 0.529 5.085 4.556 0.000 0.000 0.266 197 H C 0.271 175.475 175.328 -0.207 0.000 0.977 197 H CA 0.133 56.135 56.048 -0.077 0.000 1.163 197 H CB 0.264 29.975 29.762 -0.084 0.000 1.381 197 H HN 0.426 nan 8.280 nan 0.000 0.581 198 E N 0.333 120.216 120.200 -0.529 0.000 2.369 198 E HA 0.330 4.680 4.350 0.000 0.000 0.270 198 E C -1.158 175.409 176.600 -0.056 0.000 0.909 198 E CA -1.310 54.856 56.400 -0.389 0.000 0.775 198 E CB 2.261 31.666 29.700 -0.492 0.000 1.270 198 E HN -0.007 nan 8.360 nan 0.000 0.445 199 L N 1.577 122.872 121.223 0.120 0.000 2.452 199 L HA 0.267 4.607 4.340 0.000 0.000 0.267 199 L C -0.279 176.630 176.870 0.065 0.000 1.188 199 L CA 0.683 55.575 54.840 0.086 0.000 0.821 199 L CB 0.202 42.352 42.059 0.150 0.000 1.102 199 L HN 0.398 nan 8.230 nan 0.000 0.470 200 I N 2.558 123.117 120.570 -0.020 0.000 2.439 200 I HA 0.236 4.406 4.170 0.000 0.000 0.285 200 I C -1.196 174.878 176.117 -0.072 0.000 1.021 200 I CA -0.625 60.687 61.300 0.021 0.000 1.091 200 I CB 1.090 39.089 38.000 -0.002 0.000 1.242 200 I HN 0.347 nan 8.210 nan 0.000 0.439 201 Y N 4.756 125.047 120.300 -0.014 0.000 2.326 201 Y HA 0.655 5.205 4.550 0.000 0.000 0.337 201 Y C 0.451 176.307 175.900 -0.073 0.000 1.023 201 Y CA -0.591 57.490 58.100 -0.031 0.000 1.143 201 Y CB 1.759 40.296 38.460 0.129 0.000 1.183 201 Y HN 0.570 nan 8.280 nan 0.000 0.485 202 A N 3.717 126.459 122.820 -0.130 0.000 2.330 202 A HA 0.439 4.759 4.320 0.000 0.000 0.313 202 A C -0.931 176.637 177.584 -0.027 0.000 1.124 202 A CA -0.863 51.134 52.037 -0.067 0.000 0.774 202 A CB 0.719 19.637 19.000 -0.136 0.000 1.198 202 A HN 0.676 nan 8.150 nan 0.000 0.465 203 N N 2.380 121.140 118.700 0.099 0.000 2.437 203 N HA 0.226 4.966 4.740 0.000 0.000 0.259 203 N C -1.122 174.460 175.510 0.120 0.000 0.983 203 N CA 0.024 53.135 53.050 0.101 0.000 0.937 203 N CB 0.480 39.021 38.487 0.090 0.000 1.122 203 N HN 0.809 nan 8.380 nan 0.000 0.499 204 H N 3.518 122.579 119.070 -0.015 0.000 2.821 204 H HA 0.365 4.921 4.556 0.000 0.000 0.373 204 H C -2.042 173.281 175.328 -0.009 0.000 1.165 204 H CA -1.617 54.420 56.048 -0.019 0.000 1.154 204 H CB 2.551 32.275 29.762 -0.062 0.000 1.765 204 H HN 0.284 nan 8.280 nan 0.000 0.549 205 P HA -0.090 nan 4.420 nan 0.000 0.217 205 P C 0.958 178.273 177.300 0.026 0.000 1.148 205 P CA 1.444 64.436 63.100 -0.179 0.000 0.828 205 P CB 0.190 31.727 31.700 -0.271 0.000 0.783 206 R N -1.554 119.089 120.500 0.239 0.000 2.276 206 R HA 0.301 4.641 4.340 0.000 0.000 0.203 206 R C 1.021 177.381 176.300 0.099 0.000 1.017 206 R CA 0.634 56.846 56.100 0.186 0.000 1.010 206 R CB -0.181 30.236 30.300 0.195 0.000 0.900 206 R HN 0.220 nan 8.270 nan 0.000 0.469 207 G N 0.243 109.095 108.800 0.087 0.000 2.347 207 G HA2 -0.101 3.859 3.960 0.000 0.000 0.477 207 G HA3 -0.101 3.859 3.960 0.000 0.000 0.477 207 G C -1.354 173.536 174.900 -0.016 0.000 1.349 207 G CA -1.012 44.092 45.100 0.006 0.000 1.000 207 G HN 0.092 nan 8.290 nan 0.000 0.605 208 F N 1.242 121.025 119.950 -0.278 0.000 2.459 208 F HA 0.648 5.176 4.527 0.000 0.000 0.346 208 F C 0.508 176.093 175.800 -0.359 0.000 1.128 208 F CA 0.830 58.597 58.000 -0.388 0.000 1.268 208 F CB 0.975 39.519 39.000 -0.760 0.000 1.161 208 F HN 1.276 nan 8.300 nan 0.000 0.583 209 A N 5.950 128.019 122.820 -1.253 0.000 2.515 209 A HA 0.729 5.050 4.320 0.000 0.000 0.298 209 A C -2.273 174.488 177.584 -1.372 0.000 1.059 209 A CA -0.695 50.707 52.037 -1.058 0.000 0.698 209 A CB 1.564 20.233 19.000 -0.552 0.000 1.289 209 A HN 0.934 nan 8.150 nan 0.000 0.404 210 L N 1.346 122.027 121.223 -0.903 0.000 2.470 210 L HA 0.705 5.045 4.340 0.000 0.000 0.268 210 L C -1.360 175.377 176.870 -0.222 0.000 0.964 210 L CA -0.249 54.206 54.840 -0.641 0.000 0.839 210 L CB 1.557 43.240 42.059 -0.628 0.000 1.276 210 L HN 0.674 nan 8.230 nan 0.000 0.403 211 C N 3.361 122.562 119.300 -0.164 0.000 2.251 211 C HA 0.822 5.282 4.460 0.000 0.000 0.323 211 C C 0.700 175.576 174.990 -0.190 0.000 1.241 211 C CA -0.289 58.702 59.018 -0.046 0.000 1.601 211 C CB -0.058 27.758 27.740 0.127 0.000 2.251 211 C HN 0.910 nan 8.230 nan 0.000 0.488 212 S N 1.889 117.394 115.700 -0.325 0.000 2.837 212 S HA 0.831 5.301 4.470 0.000 0.000 0.314 212 S C -1.267 173.180 174.600 -0.255 0.000 1.098 212 S CA -0.384 57.700 58.200 -0.193 0.000 0.903 212 S CB 1.533 64.693 63.200 -0.067 0.000 1.310 212 S HN 0.886 nan 8.310 nan 0.000 0.581 213 Q N -0.429 119.299 119.800 -0.120 0.000 2.630 213 Q HA 0.571 4.912 4.340 0.000 0.000 0.295 213 Q C -0.846 175.130 176.000 -0.040 0.000 0.944 213 Q CA -1.012 54.737 55.803 -0.089 0.000 0.766 213 Q CB 0.941 29.680 28.738 0.001 0.000 1.471 213 Q HN 0.439 nan 8.270 nan 0.000 0.416 214 R N -0.237 120.248 120.500 -0.025 0.000 2.383 214 R HA 0.333 4.673 4.340 0.000 0.000 0.205 214 R C 0.293 176.612 176.300 0.032 0.000 0.875 214 R CA 1.289 57.382 56.100 -0.011 0.000 1.039 214 R CB 1.277 31.554 30.300 -0.039 0.000 1.267 214 R HN 0.900 nan 8.270 nan 0.000 0.635 215 S N -2.171 113.553 115.700 0.040 0.000 2.724 215 S HA 0.461 4.931 4.470 0.000 0.000 0.278 215 S C 0.370 175.007 174.600 0.061 0.000 1.190 215 S CA -0.135 58.104 58.200 0.064 0.000 0.860 215 S CB 0.831 64.063 63.200 0.054 0.000 1.206 215 S HN -0.022 nan 8.310 nan 0.000 0.507 216 A N 0.566 123.422 122.820 0.061 0.000 2.168 216 A HA 0.232 4.552 4.320 0.000 0.000 0.215 216 A C 1.620 179.229 177.584 0.042 0.000 1.152 216 A CA 1.704 53.774 52.037 0.055 0.000 0.716 216 A CB -1.125 17.905 19.000 0.049 0.000 0.794 216 A HN 1.539 nan 8.150 nan 0.000 0.465 217 T N -4.022 110.554 114.554 0.037 0.000 3.170 217 T HA 0.441 4.791 4.350 0.000 0.000 0.288 217 T C 0.155 174.873 174.700 0.030 0.000 0.992 217 T CA -0.402 61.717 62.100 0.031 0.000 0.909 217 T CB -0.093 68.790 68.868 0.025 0.000 1.133 217 T HN 0.314 nan 8.240 nan 0.000 0.530 218 R N 0.742 121.258 120.500 0.026 0.000 2.538 218 R HA 0.651 4.991 4.340 0.000 0.000 0.292 218 R C -1.436 174.857 176.300 -0.011 0.000 1.008 218 R CA -0.236 55.872 56.100 0.014 0.000 0.896 218 R CB 1.764 32.064 30.300 -0.000 0.000 1.187 218 R HN 0.153 nan 8.270 nan 0.000 0.440 219 S N 2.082 117.774 115.700 -0.014 0.000 2.607 219 S HA 0.627 5.097 4.470 0.000 0.000 0.303 219 S C -1.219 173.239 174.600 -0.237 0.000 1.086 219 S CA -0.778 57.335 58.200 -0.144 0.000 0.995 219 S CB 1.781 64.954 63.200 -0.046 0.000 1.084 219 S HN 0.556 nan 8.310 nan 0.000 0.507 220 R N 1.207 121.416 120.500 -0.486 0.000 2.514 220 R HA 0.533 4.873 4.340 0.000 0.000 0.296 220 R C -2.375 173.502 176.300 -0.705 0.000 1.012 220 R CA -0.375 55.445 56.100 -0.467 0.000 0.897 220 R CB 0.204 30.315 30.300 -0.316 0.000 1.184 220 R HN 0.648 nan 8.270 nan 0.000 0.440 221 Y N 3.398 123.482 120.300 -0.360 0.000 2.524 221 Y HA 0.581 5.131 4.550 0.000 0.000 0.344 221 Y C -0.826 174.841 175.900 -0.388 0.000 1.012 221 Y CA -0.578 57.382 58.100 -0.233 0.000 1.068 221 Y CB 2.010 40.507 38.460 0.062 0.000 1.249 221 Y HN 0.459 nan 8.280 nan 0.000 0.468 222 Y N 0.340 120.672 120.300 0.052 0.000 2.524 222 Y HA 0.665 5.215 4.550 0.000 0.000 0.347 222 Y C -0.746 174.983 175.900 -0.284 0.000 1.005 222 Y CA -1.412 56.632 58.100 -0.094 0.000 1.025 222 Y CB 2.145 40.377 38.460 -0.380 0.000 1.275 222 Y HN 0.385 nan 8.280 nan 0.000 0.460 223 V N -0.371 119.504 119.914 -0.065 0.000 2.841 223 V HA 0.533 4.654 4.120 0.000 0.000 0.310 223 V C -0.775 175.240 176.094 -0.132 0.000 1.090 223 V CA -1.145 60.999 62.300 -0.260 0.000 0.930 223 V CB 1.709 33.277 31.823 -0.426 0.000 1.014 223 V HN 0.867 nan 8.190 nan 0.000 0.425 224 Q N 1.835 121.592 119.800 -0.072 0.000 2.364 224 Q HA 0.605 4.946 4.340 0.000 0.000 0.267 224 Q C -1.306 174.698 176.000 0.007 0.000 0.999 224 Q CA -0.001 55.840 55.803 0.063 0.000 0.886 224 Q CB 1.581 30.332 28.738 0.020 0.000 1.243 224 Q HN 0.829 nan 8.270 nan 0.000 0.415 225 V N 5.278 125.243 119.914 0.085 0.000 3.012 225 V HA 0.423 4.543 4.120 0.000 0.000 0.307 225 V C -2.438 173.755 176.094 0.165 0.000 1.166 225 V CA -1.999 60.339 62.300 0.064 0.000 0.974 225 V CB 2.649 34.410 31.823 -0.103 0.000 1.040 225 V HN 0.844 nan 8.190 nan 0.000 0.428 226 P HA 0.144 nan 4.420 nan 0.000 0.270 226 P C 0.406 177.804 177.300 0.162 0.000 1.223 226 P CA -0.218 62.994 63.100 0.186 0.000 0.785 226 P CB 0.508 32.311 31.700 0.171 0.000 0.923 227 L N 1.618 122.923 121.223 0.136 0.000 2.275 227 L HA -0.111 4.229 4.340 0.000 0.000 0.215 227 L C 1.947 178.876 176.870 0.099 0.000 1.119 227 L CA 1.796 56.697 54.840 0.101 0.000 0.790 227 L CB -1.964 40.135 42.059 0.066 0.000 0.919 227 L HN 0.372 nan 8.230 nan 0.000 0.443 228 S N -2.062 113.703 115.700 0.109 0.000 2.555 228 S HA 0.004 4.474 4.470 0.000 0.000 0.230 228 S C 0.746 175.424 174.600 0.131 0.000 0.978 228 S CA -0.123 58.140 58.200 0.105 0.000 0.934 228 S CB -0.319 62.939 63.200 0.097 0.000 0.766 228 S HN 0.310 nan 8.310 nan 0.000 0.533 229 E N 2.177 122.478 120.200 0.169 0.000 2.383 229 E HA 0.333 4.684 4.350 0.000 0.000 0.264 229 E C -0.413 176.303 176.600 0.193 0.000 1.050 229 E CA 0.181 56.724 56.400 0.238 0.000 0.896 229 E CB 0.616 30.513 29.700 0.329 0.000 0.982 229 E HN 0.483 nan 8.360 nan 0.000 0.424 230 K N 1.104 121.642 120.400 0.230 0.000 2.270 230 K HA 0.225 4.545 4.320 0.000 0.000 0.255 230 K C 0.824 177.574 176.600 0.250 0.000 0.936 230 K CA -0.565 55.827 56.287 0.176 0.000 0.809 230 K CB 2.437 35.014 32.500 0.128 0.000 1.131 230 K HN 0.172 nan 8.250 nan 0.000 0.427 231 V N 2.965 122.981 119.914 0.170 0.000 2.392 231 V HA -0.244 3.876 4.120 0.000 0.000 0.249 231 V C 1.801 178.017 176.094 0.202 0.000 1.059 231 V CA 2.073 64.476 62.300 0.172 0.000 1.051 231 V CB -0.339 31.527 31.823 0.070 0.000 0.658 231 V HN 0.854 nan 8.190 nan 0.000 0.455 232 E N -0.713 119.569 120.200 0.138 0.000 2.333 232 E HA -0.227 4.123 4.350 0.000 0.000 0.198 232 E C 1.305 177.964 176.600 0.098 0.000 1.007 232 E CA 1.306 57.766 56.400 0.099 0.000 0.845 232 E CB -0.537 29.200 29.700 0.062 0.000 0.766 232 E HN 0.624 nan 8.360 nan 0.000 0.507 233 D N -0.370 120.114 120.400 0.140 0.000 2.340 233 D HA 0.006 4.646 4.640 0.000 0.000 0.220 233 D C -0.578 175.652 176.300 -0.117 0.000 1.039 233 D CA 0.293 54.299 54.000 0.010 0.000 0.866 233 D CB -0.114 40.682 40.800 -0.007 0.000 0.913 233 D HN 0.223 nan 8.370 nan 0.000 0.523 234 W N 1.981 123.294 121.300 0.022 0.000 2.394 234 W HA 0.276 4.936 4.660 0.000 0.000 0.312 234 W C 0.373 176.897 176.519 0.010 0.000 0.981 234 W CA -0.771 56.591 57.345 0.029 0.000 1.519 234 W CB 0.445 29.939 29.460 0.057 0.000 1.304 234 W HN -0.268 nan 8.180 nan 0.000 0.412 235 S N 0.131 115.911 115.700 0.132 0.000 2.589 235 S HA 0.053 4.523 4.470 0.000 0.000 0.265 235 S C 0.988 175.660 174.600 0.120 0.000 1.342 235 S CA -0.218 58.039 58.200 0.094 0.000 1.005 235 S CB 1.358 64.588 63.200 0.050 0.000 0.909 235 S HN 0.430 nan 8.310 nan 0.000 0.555 236 D N 1.310 121.755 120.400 0.076 0.000 2.123 236 D HA -0.163 4.477 4.640 0.000 0.000 0.196 236 D C 2.082 178.471 176.300 0.147 0.000 0.992 236 D CA 1.987 56.008 54.000 0.036 0.000 0.833 236 D CB -0.448 40.425 40.800 0.121 0.000 0.954 236 D HN 0.950 nan 8.370 nan 0.000 0.455 237 E N 0.770 121.096 120.200 0.211 0.000 2.110 237 E HA -0.202 4.149 4.350 0.000 0.000 0.193 237 E C 2.174 178.886 176.600 0.187 0.000 0.988 237 E CA 0.714 57.263 56.400 0.248 0.000 0.804 237 E CB -0.229 29.564 29.700 0.155 0.000 0.745 237 E HN 0.141 nan 8.360 nan 0.000 0.458 238 R N -0.052 120.525 120.500 0.129 0.000 2.075 238 R HA -0.148 4.192 4.340 0.000 0.000 0.232 238 R C 2.166 178.587 176.300 0.202 0.000 1.126 238 R CA 1.432 57.581 56.100 0.081 0.000 0.963 238 R CB -0.376 29.893 30.300 -0.052 0.000 0.858 238 R HN 0.294 nan 8.270 nan 0.000 0.435 239 F N -0.033 119.990 119.950 0.120 0.000 2.102 239 F HA -0.196 4.331 4.527 0.000 0.000 0.298 239 F C 1.540 177.274 175.800 -0.110 0.000 1.105 239 F CA 1.803 59.801 58.000 -0.003 0.000 1.239 239 F CB -0.431 38.386 39.000 -0.304 0.000 0.991 239 F HN 0.070 nan 8.300 nan 0.000 0.474 240 W N 0.190 121.593 121.300 0.172 0.000 2.358 240 W HA -0.194 4.467 4.660 0.000 0.000 0.303 240 W C 2.542 178.990 176.519 -0.118 0.000 1.208 240 W CA 1.387 58.728 57.345 -0.007 0.000 1.274 240 W CB -1.032 28.441 29.460 0.022 0.000 1.138 240 W HN -0.138 nan 8.180 nan 0.000 0.515 241 T N -0.141 114.502 114.554 0.150 0.000 2.746 241 T HA -0.233 4.117 4.350 0.000 0.000 0.267 241 T C 1.438 176.113 174.700 -0.042 0.000 1.039 241 T CA 1.759 63.883 62.100 0.040 0.000 1.142 241 T CB -0.273 68.616 68.868 0.035 0.000 0.866 241 T HN 0.032 nan 8.240 nan 0.000 0.444 242 E N 1.139 121.297 120.200 -0.070 0.000 2.047 242 E HA -0.005 4.345 4.350 0.000 0.000 0.191 242 E C 2.054 178.494 176.600 -0.266 0.000 0.987 242 E CA 0.680 57.008 56.400 -0.120 0.000 0.799 242 E CB -0.645 29.057 29.700 0.005 0.000 0.752 242 E HN 0.307 nan 8.360 nan 0.000 0.449 243 L N 0.526 121.501 121.223 -0.413 0.000 2.012 243 L HA -0.227 4.113 4.340 0.000 0.000 0.210 243 L C 2.044 178.755 176.870 -0.264 0.000 1.073 243 L CA 1.866 56.449 54.840 -0.429 0.000 0.748 243 L CB -0.343 41.423 42.059 -0.487 0.000 0.891 243 L HN 0.188 nan 8.230 nan 0.000 0.431 244 K N -0.368 119.930 120.400 -0.169 0.000 2.097 244 K HA -0.142 4.178 4.320 0.000 0.000 0.206 244 K C 1.992 178.489 176.600 -0.173 0.000 1.049 244 K CA 1.315 57.520 56.287 -0.136 0.000 0.933 244 K CB -0.174 32.279 32.500 -0.079 0.000 0.717 244 K HN 0.417 nan 8.250 nan 0.000 0.442 245 A N 1.196 123.900 122.820 -0.193 0.000 2.067 245 A HA -0.109 4.211 4.320 0.000 0.000 0.219 245 A C 1.777 179.071 177.584 -0.483 0.000 1.158 245 A CA 1.043 52.941 52.037 -0.231 0.000 0.661 245 A CB -0.167 18.736 19.000 -0.161 0.000 0.801 245 A HN 0.202 nan 8.150 nan 0.000 0.452 246 R N -1.168 119.020 120.500 -0.521 0.000 2.300 246 R HA 0.337 4.677 4.340 0.000 0.000 0.199 246 R C -0.305 175.723 176.300 -0.453 0.000 0.920 246 R CA -0.106 55.533 56.100 -0.767 0.000 1.046 246 R CB 0.023 30.045 30.300 -0.463 0.000 0.984 246 R HN 0.383 nan 8.270 nan 0.000 0.493 247 L N 0.932 121.982 121.223 -0.289 0.000 2.358 247 L HA 0.440 4.780 4.340 0.000 0.000 0.268 247 L C -2.191 174.625 176.870 -0.089 0.000 1.032 247 L CA -2.523 52.226 54.840 -0.152 0.000 0.805 247 L CB 0.792 42.775 42.059 -0.127 0.000 1.253 247 L HN -0.299 nan 8.230 nan 0.000 0.452 248 P HA 0.006 nan 4.420 nan 0.000 0.268 248 P C 0.491 177.771 177.300 -0.035 0.000 1.205 248 P CA -0.073 63.013 63.100 -0.023 0.000 0.771 248 P CB 0.842 32.531 31.700 -0.019 0.000 0.858 249 S N 2.827 118.510 115.700 -0.029 0.000 2.380 249 S HA -0.265 4.205 4.470 0.000 0.000 0.229 249 S C 1.531 176.112 174.600 -0.032 0.000 1.043 249 S CA 1.547 59.728 58.200 -0.033 0.000 1.038 249 S CB -0.894 62.291 63.200 -0.025 0.000 0.872 249 S HN 0.650 nan 8.310 nan 0.000 0.456 250 E N 1.328 121.513 120.200 -0.025 0.000 2.338 250 E HA -0.060 4.290 4.350 0.000 0.000 0.197 250 E C 1.926 178.514 176.600 -0.019 0.000 1.007 250 E CA 1.097 57.485 56.400 -0.021 0.000 0.849 250 E CB -0.554 29.137 29.700 -0.015 0.000 0.774 250 E HN 0.568 nan 8.360 nan 0.000 0.506 251 V N 1.517 121.418 119.914 -0.022 0.000 2.426 251 V HA 0.011 4.131 4.120 0.000 0.000 0.242 251 V C 2.631 178.704 176.094 -0.034 0.000 1.036 251 V CA 1.302 63.592 62.300 -0.017 0.000 1.044 251 V CB -0.474 31.341 31.823 -0.012 0.000 0.688 251 V HN 0.390 nan 8.190 nan 0.000 0.462 252 A N -0.436 122.353 122.820 -0.051 0.000 1.972 252 A HA -0.260 4.060 4.320 0.000 0.000 0.219 252 A C 2.160 179.702 177.584 -0.069 0.000 1.169 252 A CA 1.952 53.947 52.037 -0.070 0.000 0.635 252 A CB -0.474 18.478 19.000 -0.079 0.000 0.810 252 A HN 0.592 nan 8.150 nan 0.000 0.446 253 E N -0.080 120.087 120.200 -0.054 0.000 2.110 253 E HA -0.184 4.166 4.350 0.000 0.000 0.193 253 E C 1.458 178.025 176.600 -0.056 0.000 0.988 253 E CA 1.429 57.798 56.400 -0.052 0.000 0.804 253 E CB -0.032 29.645 29.700 -0.039 0.000 0.745 253 E HN 0.813 nan 8.360 nan 0.000 0.458 254 K N 0.315 120.686 120.400 -0.048 0.000 2.440 254 K HA 0.168 4.488 4.320 0.000 0.000 0.206 254 K C 0.372 176.939 176.600 -0.055 0.000 1.025 254 K CA -0.196 56.065 56.287 -0.045 0.000 1.135 254 K CB 0.265 32.751 32.500 -0.024 0.000 0.856 254 K HN 0.041 nan 8.250 nan 0.000 0.502 255 L N 2.726 123.899 121.223 -0.084 0.000 2.361 255 L HA 0.174 4.514 4.340 0.000 0.000 0.278 255 L C -0.724 176.030 176.870 -0.194 0.000 1.113 255 L CA -0.376 54.392 54.840 -0.121 0.000 0.849 255 L CB 1.165 43.127 42.059 -0.162 0.000 1.155 255 L HN -0.027 nan 8.230 nan 0.000 0.452 256 V N 4.605 124.410 119.914 -0.182 0.000 2.383 256 V HA 0.264 4.384 4.120 0.000 0.000 0.275 256 V C 0.685 176.516 176.094 -0.437 0.000 1.036 256 V CA -0.470 61.692 62.300 -0.231 0.000 0.889 256 V CB 1.430 33.181 31.823 -0.121 0.000 0.985 256 V HN 0.915 nan 8.190 nan 0.000 0.459 257 T N 2.033 116.195 114.554 -0.652 0.000 2.923 257 T HA 0.933 5.284 4.350 0.000 0.000 0.281 257 T C 0.127 174.443 174.700 -0.640 0.000 0.995 257 T CA -0.207 61.136 62.100 -1.261 0.000 0.985 257 T CB 2.062 69.952 68.868 -1.631 0.000 1.114 257 T HN 1.158 nan 8.240 nan 0.000 0.548 258 G N 0.125 108.669 108.800 -0.427 0.000 2.356 258 G HA2 0.557 4.517 3.960 0.000 0.000 0.294 258 G HA3 0.557 4.517 3.960 0.000 0.000 0.294 258 G C -3.347 171.726 174.900 0.289 0.000 1.423 258 G CA -1.129 43.968 45.100 -0.005 0.000 0.806 258 G HN 0.712 nan 8.290 nan 0.000 0.527 259 P HA 0.264 nan 4.420 nan 0.000 0.268 259 P C 0.456 177.843 177.300 0.145 0.000 1.205 259 P CA 0.100 63.304 63.100 0.172 0.000 0.771 259 P CB 1.121 32.874 31.700 0.089 0.000 0.858 260 S N 2.235 117.981 115.700 0.077 0.000 2.565 260 S HA 0.188 4.659 4.470 0.000 0.000 0.276 260 S C 1.224 175.810 174.600 -0.023 0.000 1.326 260 S CA -0.629 57.561 58.200 -0.017 0.000 1.045 260 S CB 0.395 63.509 63.200 -0.143 0.000 0.918 260 S HN 0.372 nan 8.310 nan 0.000 0.505 261 L N 0.473 121.675 121.223 -0.036 0.000 2.354 261 L HA 0.399 4.740 4.340 0.000 0.000 0.212 261 L C 1.217 178.049 176.870 -0.063 0.000 1.091 261 L CA 0.562 55.379 54.840 -0.037 0.000 0.828 261 L CB -0.036 42.005 42.059 -0.031 0.000 0.973 261 L HN 0.741 nan 8.230 nan 0.000 0.461 262 E N 0.390 120.532 120.200 -0.096 0.000 2.363 262 E HA 0.324 4.675 4.350 0.000 0.000 0.281 262 E C -1.668 174.836 176.600 -0.160 0.000 0.953 262 E CA -0.460 55.875 56.400 -0.108 0.000 0.778 262 E CB 2.765 32.406 29.700 -0.098 0.000 1.220 262 E HN -0.138 nan 8.360 nan 0.000 0.431 263 K N 1.541 121.856 120.400 -0.142 0.000 2.553 263 K HA 0.508 4.828 4.320 0.000 0.000 0.250 263 K C -1.681 174.856 176.600 -0.105 0.000 0.953 263 K CA -0.343 55.835 56.287 -0.182 0.000 0.800 263 K CB 1.393 33.785 32.500 -0.180 0.000 1.243 263 K HN 0.597 nan 8.250 nan 0.000 0.435 264 S N 2.897 118.544 115.700 -0.088 0.000 2.587 264 S HA 0.584 5.054 4.470 0.000 0.000 0.269 264 S C -1.060 173.550 174.600 0.017 0.000 1.154 264 S CA -0.967 57.219 58.200 -0.023 0.000 0.824 264 S CB 0.856 64.054 63.200 -0.004 0.000 1.118 264 S HN 0.447 nan 8.310 nan 0.000 0.462 265 I N 1.340 121.932 120.570 0.036 0.000 2.406 265 I HA 0.675 4.845 4.170 0.000 0.000 0.290 265 I C -0.099 176.064 176.117 0.077 0.000 0.999 265 I CA -0.837 60.502 61.300 0.066 0.000 1.124 265 I CB 1.782 39.807 38.000 0.041 0.000 1.289 265 I HN 0.940 nan 8.210 nan 0.000 0.441 266 A N 8.859 131.742 122.820 0.104 0.000 2.304 266 A HA 0.772 5.092 4.320 0.000 0.000 0.314 266 A C -2.602 174.974 177.584 -0.013 0.000 1.187 266 A CA -1.572 50.487 52.037 0.036 0.000 0.810 266 A CB 0.746 19.756 19.000 0.017 0.000 1.183 266 A HN 0.392 nan 8.150 nan 0.000 0.487 267 P HA 0.351 nan 4.420 nan 0.000 0.274 267 P C -0.929 176.279 177.300 -0.153 0.000 1.231 267 P CA -0.255 62.810 63.100 -0.057 0.000 0.790 267 P CB 0.977 32.655 31.700 -0.037 0.000 0.951 268 L N 3.216 124.339 121.223 -0.167 0.000 2.289 268 L HA 0.546 4.886 4.340 0.000 0.000 0.285 268 L C 0.916 177.775 176.870 -0.018 0.000 1.049 268 L CA 0.159 54.856 54.840 -0.239 0.000 0.804 268 L CB 0.481 42.298 42.059 -0.402 0.000 1.195 268 L HN 0.503 nan 8.230 nan 0.000 0.428 269 R N 1.525 122.014 120.500 -0.020 0.000 2.680 269 R HA 0.690 5.030 4.340 0.000 0.000 0.269 269 R C -1.597 174.766 176.300 0.104 0.000 1.026 269 R CA -0.470 55.668 56.100 0.063 0.000 0.889 269 R CB 1.900 32.109 30.300 -0.151 0.000 1.241 269 R HN 0.574 nan 8.270 nan 0.000 0.463 270 S N 2.414 118.216 115.700 0.171 0.000 2.502 270 S HA 0.689 5.159 4.470 0.000 0.000 0.304 270 S C -1.700 173.010 174.600 0.184 0.000 1.097 270 S CA -0.475 57.827 58.200 0.169 0.000 1.045 270 S CB 1.109 64.449 63.200 0.234 0.000 1.019 270 S HN 0.439 nan 8.310 nan 0.000 0.481 271 F N 3.074 123.005 119.950 -0.031 0.000 2.622 271 F HA 0.649 5.176 4.527 0.000 0.000 0.318 271 F C -1.798 174.011 175.800 0.015 0.000 1.135 271 F CA -0.432 57.579 58.000 0.017 0.000 1.015 271 F CB 0.988 39.985 39.000 -0.005 0.000 1.275 271 F HN 0.361 nan 8.300 nan 0.000 0.457 272 V N 6.313 125.924 119.914 -0.504 0.000 2.808 272 V HA 0.662 4.782 4.120 0.000 0.000 0.308 272 V C -1.344 174.524 176.094 -0.377 0.000 1.099 272 V CA -0.960 61.104 62.300 -0.395 0.000 0.920 272 V CB 1.778 33.228 31.823 -0.622 0.000 1.014 272 V HN 0.698 nan 8.190 nan 0.000 0.425 273 V N 3.520 123.319 119.914 -0.192 0.000 2.604 273 V HA 0.682 4.803 4.120 0.000 0.000 0.305 273 V C -0.760 175.391 176.094 0.094 0.000 1.043 273 V CA -0.096 62.169 62.300 -0.059 0.000 0.888 273 V CB 2.081 33.895 31.823 -0.016 0.000 0.995 273 V HN 1.033 nan 8.190 nan 0.000 0.429 274 E N 7.872 128.177 120.200 0.175 0.000 2.246 274 E HA 0.470 4.820 4.350 0.000 0.000 0.266 274 E C -2.666 174.009 176.600 0.125 0.000 0.880 274 E CA -1.688 54.822 56.400 0.184 0.000 0.762 274 E CB 2.732 32.617 29.700 0.309 0.000 1.180 274 E HN 0.563 nan 8.360 nan 0.000 0.416 275 P HA 0.190 nan 4.420 nan 0.000 0.297 275 P C -0.081 177.283 177.300 0.106 0.000 1.303 275 P CA -0.349 62.812 63.100 0.102 0.000 0.753 275 P CB 0.984 32.744 31.700 0.100 0.000 1.281 276 M N -1.223 118.457 119.600 0.133 0.000 2.576 276 M HA 0.140 4.620 4.480 0.000 0.000 0.322 276 M C 0.507 176.956 176.300 0.248 0.000 1.184 276 M CA 0.192 55.602 55.300 0.183 0.000 0.967 276 M CB 0.068 32.778 32.600 0.182 0.000 1.372 276 M HN 0.343 nan 8.290 nan 0.000 0.509 277 Q N -0.948 118.947 119.800 0.159 0.000 2.590 277 Q HA 0.485 4.825 4.340 0.000 0.000 0.295 277 Q C -1.385 174.634 176.000 0.030 0.000 0.973 277 Q CA -1.026 54.793 55.803 0.026 0.000 0.768 277 Q CB 2.029 30.765 28.738 -0.004 0.000 1.479 277 Q HN 0.225 nan 8.270 nan 0.000 0.419 278 H N -0.748 118.187 119.070 -0.226 0.000 3.235 278 H HA 0.443 4.999 4.556 0.000 0.000 0.324 278 H C 0.216 175.422 175.328 -0.202 0.000 1.059 278 H CA 1.023 56.978 56.048 -0.155 0.000 1.497 278 H CB 1.065 30.766 29.762 -0.101 0.000 1.986 278 H HN 1.111 nan 8.280 nan 0.000 0.444 279 G N 4.255 112.751 108.800 -0.507 0.000 2.629 279 G HA2 -0.367 3.594 3.960 0.000 0.000 0.313 279 G HA3 -0.367 3.594 3.960 0.000 0.000 0.313 279 G C 0.739 175.455 174.900 -0.307 0.000 1.217 279 G CA 0.445 45.303 45.100 -0.403 0.000 0.994 279 G HN 0.676 nan 8.290 nan 0.000 0.549 280 R N -0.155 120.220 120.500 -0.209 0.000 2.426 280 R HA 0.358 4.698 4.340 0.000 0.000 0.263 280 R C 0.263 176.502 176.300 -0.102 0.000 0.961 280 R CA -0.150 55.935 56.100 -0.025 0.000 1.086 280 R CB 0.105 30.448 30.300 0.071 0.000 1.186 280 R HN 0.350 nan 8.270 nan 0.000 0.537 281 L N 0.476 121.481 121.223 -0.364 0.000 2.296 281 L HA 0.478 4.818 4.340 0.000 0.000 0.286 281 L C -1.285 175.238 176.870 -0.578 0.000 1.023 281 L CA -0.417 54.271 54.840 -0.252 0.000 0.812 281 L CB 0.786 42.788 42.059 -0.096 0.000 1.223 281 L HN -0.161 nan 8.230 nan 0.000 0.421 282 F N 5.384 125.327 119.950 -0.013 0.000 2.493 282 F HA 0.531 5.058 4.527 0.000 0.000 0.329 282 F C -0.364 175.439 175.800 0.006 0.000 1.126 282 F CA -0.659 57.299 58.000 -0.069 0.000 0.937 282 F CB 1.494 40.260 39.000 -0.389 0.000 1.146 282 F HN 0.241 nan 8.300 nan 0.000 0.442 283 L N 3.466 124.842 121.223 0.255 0.000 2.350 283 L HA 0.829 5.169 4.340 0.000 0.000 0.275 283 L C 0.012 177.043 176.870 0.268 0.000 1.099 283 L CA -0.705 54.252 54.840 0.195 0.000 0.808 283 L CB 1.284 43.429 42.059 0.143 0.000 1.149 283 L HN 0.773 nan 8.230 nan 0.000 0.442 284 A N 1.730 124.638 122.820 0.146 0.000 2.486 284 A HA 0.815 5.135 4.320 0.000 0.000 0.300 284 A C 0.086 177.667 177.584 -0.005 0.000 1.048 284 A CA 0.137 52.258 52.037 0.141 0.000 0.696 284 A CB 1.522 20.616 19.000 0.158 0.000 1.278 284 A HN 0.986 nan 8.150 nan 0.000 0.405 285 G N 1.422 110.183 108.800 -0.065 0.000 2.539 285 G HA2 -0.234 3.726 3.960 0.000 0.000 0.256 285 G HA3 -0.234 3.726 3.960 0.000 0.000 0.256 285 G C 0.343 175.011 174.900 -0.387 0.000 1.233 285 G CA 0.781 45.795 45.100 -0.143 0.000 0.936 285 G HN 0.835 nan 8.290 nan 0.000 0.571 286 D N 0.828 121.137 120.400 -0.152 0.000 2.311 286 D HA 0.162 4.802 4.640 0.000 0.000 0.212 286 D C 2.583 178.853 176.300 -0.049 0.000 0.972 286 D CA 1.884 55.832 54.000 -0.087 0.000 0.887 286 D CB -0.544 40.256 40.800 -0.000 0.000 0.915 286 D HN 0.866 nan 8.370 nan 0.000 0.497 287 A N 0.144 122.916 122.820 -0.080 0.000 2.015 287 A HA 0.120 4.440 4.320 0.000 0.000 0.219 287 A C 2.120 179.711 177.584 0.011 0.000 1.163 287 A CA 1.664 53.678 52.037 -0.039 0.000 0.646 287 A CB -0.087 18.895 19.000 -0.029 0.000 0.806 287 A HN 0.232 nan 8.150 nan 0.000 0.448 288 A N -1.262 121.503 122.820 -0.091 0.000 2.167 288 A HA 0.474 4.794 4.320 0.000 0.000 0.208 288 A C 0.510 178.177 177.584 0.139 0.000 1.198 288 A CA 0.838 52.884 52.037 0.014 0.000 0.863 288 A CB 0.023 19.020 19.000 -0.004 0.000 0.904 288 A HN 0.840 nan 8.150 nan 0.000 0.484 289 H N -2.647 116.565 119.070 0.237 0.000 3.094 289 H HA 0.680 5.236 4.556 0.000 0.000 0.346 289 H C -1.506 173.908 175.328 0.143 0.000 1.238 289 H CA -1.191 54.984 56.048 0.211 0.000 1.209 289 H CB 0.341 30.082 29.762 -0.034 0.000 1.911 289 H HN -0.072 nan 8.280 nan 0.000 0.540 290 I N 2.586 123.325 120.570 0.283 0.000 2.545 290 I HA 0.505 4.676 4.170 0.000 0.000 0.292 290 I C -0.202 175.937 176.117 0.038 0.000 1.040 290 I CA -1.008 60.329 61.300 0.061 0.000 1.068 290 I CB 1.890 39.776 38.000 -0.190 0.000 1.251 290 I HN 0.714 nan 8.210 nan 0.000 0.424 291 V N 3.949 123.856 119.914 -0.012 0.000 2.823 291 V HA 0.696 4.816 4.120 0.000 0.000 0.312 291 V C -2.617 173.408 176.094 -0.116 0.000 1.072 291 V CA -2.136 60.145 62.300 -0.031 0.000 0.937 291 V CB 1.742 33.550 31.823 -0.025 0.000 1.013 291 V HN 0.545 nan 8.190 nan 0.000 0.430 292 P HA 0.273 nan 4.420 nan 0.000 0.269 292 P C -2.385 174.691 177.300 -0.374 0.000 1.209 292 P CA -1.349 61.541 63.100 -0.349 0.000 0.776 292 P CB 0.443 31.848 31.700 -0.491 0.000 0.876 293 P HA -0.132 nan 4.420 nan 0.000 0.221 293 P C 1.345 178.495 177.300 -0.251 0.000 1.145 293 P CA 1.562 64.334 63.100 -0.546 0.000 0.795 293 P CB -0.534 30.512 31.700 -1.091 0.000 0.775 294 T N -1.361 113.063 114.554 -0.218 0.000 2.721 294 T HA -0.183 4.167 4.350 0.000 0.000 0.268 294 T C 1.946 176.745 174.700 0.166 0.000 1.038 294 T CA 1.874 64.080 62.100 0.177 0.000 1.145 294 T CB -1.258 67.619 68.868 0.014 0.000 0.858 294 T HN 0.255 nan 8.240 nan 0.000 0.459 295 G N 0.005 108.809 108.800 0.007 0.000 3.042 295 G HA2 0.408 4.368 3.960 0.000 0.000 0.212 295 G HA3 0.408 4.368 3.960 0.000 0.000 0.212 295 G C 0.790 175.763 174.900 0.122 0.000 1.166 295 G CA 0.236 45.366 45.100 0.049 0.000 0.767 295 G HN 0.863 nan 8.290 nan 0.000 0.546 296 A N -0.035 122.840 122.820 0.093 0.000 2.791 296 A HA -0.152 4.168 4.320 0.000 0.000 0.292 296 A C 1.597 179.189 177.584 0.014 0.000 1.487 296 A CA 1.460 53.529 52.037 0.053 0.000 0.760 296 A CB -1.497 17.529 19.000 0.044 0.000 1.031 296 A HN 0.304 nan 8.150 nan 0.000 0.503 297 K N -1.186 119.230 120.400 0.027 0.000 2.360 297 K HA 0.148 4.468 4.320 0.000 0.000 0.196 297 K C 2.129 178.740 176.600 0.018 0.000 1.049 297 K CA 0.935 57.238 56.287 0.027 0.000 1.049 297 K CB -0.362 32.172 32.500 0.056 0.000 0.881 297 K HN 0.642 nan 8.250 nan 0.000 0.542 298 G N 2.324 111.133 108.800 0.015 0.000 2.545 298 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 298 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 298 G C 1.448 176.384 174.900 0.060 0.000 1.218 298 G CA 0.930 46.051 45.100 0.036 0.000 0.787 298 G HN 0.256 nan 8.290 nan 0.000 0.571 299 L N 1.088 122.339 121.223 0.047 0.000 2.141 299 L HA 0.044 4.384 4.340 0.000 0.000 0.209 299 L C 2.238 179.146 176.870 0.063 0.000 1.094 299 L CA 1.747 56.621 54.840 0.056 0.000 0.763 299 L CB -0.604 41.486 42.059 0.052 0.000 0.908 299 L HN 0.134 nan 8.230 nan 0.000 0.437 300 N N -0.404 118.328 118.700 0.053 0.000 2.188 300 N HA -0.133 4.607 4.740 0.000 0.000 0.184 300 N C 1.905 177.434 175.510 0.032 0.000 1.018 300 N CA 1.503 54.587 53.050 0.057 0.000 0.858 300 N CB -0.204 38.311 38.487 0.046 0.000 0.989 300 N HN 0.406 nan 8.380 nan 0.000 0.426 301 L N 0.802 122.035 121.223 0.017 0.000 2.156 301 L HA -0.036 4.304 4.340 0.000 0.000 0.208 301 L C 2.427 179.334 176.870 0.061 0.000 1.095 301 L CA 0.587 55.412 54.840 -0.025 0.000 0.770 301 L CB -0.357 41.647 42.059 -0.091 0.000 0.914 301 L HN 0.093 nan 8.230 nan 0.000 0.439 302 A N 0.129 123.023 122.820 0.123 0.000 1.902 302 A HA -0.202 4.118 4.320 0.000 0.000 0.217 302 A C 2.528 180.159 177.584 0.077 0.000 1.181 302 A CA 1.730 53.837 52.037 0.117 0.000 0.623 302 A CB -0.650 18.403 19.000 0.087 0.000 0.818 302 A HN 0.405 nan 8.150 nan 0.000 0.443 303 A N 0.411 123.271 122.820 0.066 0.000 1.908 303 A HA -0.130 4.190 4.320 0.000 0.000 0.218 303 A C 2.517 180.114 177.584 0.022 0.000 1.181 303 A CA 2.515 54.602 52.037 0.082 0.000 0.627 303 A CB -1.027 18.056 19.000 0.138 0.000 0.818 303 A HN 0.986 nan 8.150 nan 0.000 0.445 304 S N 0.004 115.607 115.700 -0.161 0.000 2.402 304 S HA -0.154 4.316 4.470 0.000 0.000 0.229 304 S C 1.398 175.881 174.600 -0.195 0.000 1.021 304 S CA 1.297 59.201 58.200 -0.493 0.000 0.974 304 S CB -0.461 62.239 63.200 -0.833 0.000 0.800 304 S HN 0.505 nan 8.310 nan 0.000 0.484 305 D N 1.714 122.091 120.400 -0.038 0.000 2.097 305 D HA -0.020 4.620 4.640 0.000 0.000 0.195 305 D C 2.150 178.566 176.300 0.193 0.000 0.989 305 D CA 0.961 55.019 54.000 0.098 0.000 0.827 305 D CB -0.634 40.282 40.800 0.194 0.000 0.966 305 D HN 0.296 nan 8.370 nan 0.000 0.456 306 V N 0.592 120.588 119.914 0.136 0.000 2.295 306 V HA -0.228 3.892 4.120 0.000 0.000 0.246 306 V C 2.597 178.797 176.094 0.178 0.000 1.049 306 V CA 1.893 64.274 62.300 0.136 0.000 1.024 306 V CB -0.527 31.352 31.823 0.094 0.000 0.648 306 V HN 0.199 nan 8.190 nan 0.000 0.447 307 S N -0.551 115.255 115.700 0.176 0.000 2.359 307 S HA -0.239 4.231 4.470 0.000 0.000 0.224 307 S C 2.080 176.815 174.600 0.226 0.000 1.035 307 S CA 2.487 60.847 58.200 0.267 0.000 1.018 307 S CB -0.398 62.996 63.200 0.324 0.000 0.876 307 S HN 0.719 nan 8.310 nan 0.000 0.448 308 T N 2.549 117.191 114.554 0.147 0.000 2.737 308 T HA -0.038 4.312 4.350 0.000 0.000 0.265 308 T C 1.707 176.497 174.700 0.150 0.000 1.038 308 T CA 1.356 63.537 62.100 0.135 0.000 1.144 308 T CB -0.527 68.408 68.868 0.111 0.000 0.866 308 T HN 0.290 nan 8.240 nan 0.000 0.434 309 L N 0.731 122.067 121.223 0.188 0.000 2.017 309 L HA -0.039 4.301 4.340 0.000 0.000 0.208 309 L C 2.193 179.012 176.870 -0.085 0.000 1.073 309 L CA 1.679 56.469 54.840 -0.082 0.000 0.745 309 L CB -1.103 40.838 42.059 -0.198 0.000 0.894 309 L HN 0.352 nan 8.230 nan 0.000 0.432 310 Y N 0.652 120.913 120.300 -0.065 0.000 2.097 310 Y HA -0.275 4.275 4.550 0.000 0.000 0.282 310 Y C 2.652 178.531 175.900 -0.034 0.000 1.152 310 Y CA 2.102 60.176 58.100 -0.044 0.000 1.136 310 Y CB -0.515 37.947 38.460 0.002 0.000 0.975 310 Y HN 0.154 nan 8.280 nan 0.000 0.498 311 R N 0.014 120.269 120.500 -0.409 0.000 2.096 311 R HA -0.120 4.220 4.340 0.000 0.000 0.235 311 R C 2.369 178.505 176.300 -0.272 0.000 1.127 311 R CA 1.724 57.551 56.100 -0.456 0.000 0.968 311 R CB -0.427 29.739 30.300 -0.224 0.000 0.861 311 R HN 0.411 nan 8.270 nan 0.000 0.440 312 L N 0.245 121.351 121.223 -0.195 0.000 2.109 312 L HA -0.138 4.202 4.340 0.000 0.000 0.207 312 L C 2.272 178.998 176.870 -0.239 0.000 1.086 312 L CA 0.982 55.707 54.840 -0.190 0.000 0.760 312 L CB -0.328 41.617 42.059 -0.189 0.000 0.910 312 L HN 0.199 nan 8.230 nan 0.000 0.437 313 L N -0.566 120.502 121.223 -0.259 0.000 2.083 313 L HA -0.241 4.099 4.340 0.000 0.000 0.209 313 L C 2.540 179.406 176.870 -0.007 0.000 1.083 313 L CA 1.105 55.840 54.840 -0.176 0.000 0.752 313 L CB -0.324 41.686 42.059 -0.081 0.000 0.899 313 L HN 0.273 nan 8.230 nan 0.000 0.433 314 L N -0.401 120.763 121.223 -0.099 0.000 2.012 314 L HA -0.251 4.089 4.340 0.000 0.000 0.210 314 L C 2.821 179.668 176.870 -0.039 0.000 1.073 314 L CA 1.405 56.202 54.840 -0.072 0.000 0.748 314 L CB -0.313 41.590 42.059 -0.261 0.000 0.891 314 L HN 0.237 nan 8.230 nan 0.000 0.431 315 K N -0.395 119.947 120.400 -0.096 0.000 2.063 315 K HA -0.188 4.132 4.320 0.000 0.000 0.208 315 K C 2.024 178.587 176.600 -0.060 0.000 1.048 315 K CA 1.474 57.718 56.287 -0.072 0.000 0.928 315 K CB -0.274 32.174 32.500 -0.086 0.000 0.713 315 K HN 0.365 nan 8.250 nan 0.000 0.442 316 A N 0.185 122.944 122.820 -0.101 0.000 1.873 316 A HA -0.158 4.162 4.320 0.000 0.000 0.215 316 A C 1.997 179.490 177.584 -0.150 0.000 1.186 316 A CA 1.296 53.237 52.037 -0.160 0.000 0.616 316 A CB -0.587 18.234 19.000 -0.299 0.000 0.823 316 A HN 0.250 nan 8.150 nan 0.000 0.442 317 Y N -1.156 119.143 120.300 -0.002 0.000 2.231 317 Y HA 0.055 4.605 4.550 0.000 0.000 0.294 317 Y C 2.626 178.531 175.900 0.009 0.000 1.120 317 Y CA 1.563 59.678 58.100 0.025 0.000 1.141 317 Y CB -0.209 38.271 38.460 0.032 0.000 1.022 317 Y HN 0.211 nan 8.280 nan 0.000 0.523 318 R N 0.392 120.986 120.500 0.156 0.000 2.075 318 R HA -0.069 4.272 4.340 0.000 0.000 0.226 318 R C 1.111 177.437 176.300 0.043 0.000 1.114 318 R CA 1.542 57.691 56.100 0.081 0.000 0.972 318 R CB 0.040 30.367 30.300 0.046 0.000 0.869 318 R HN 0.354 nan 8.270 nan 0.000 0.437 319 E N -1.451 118.762 120.200 0.021 0.000 2.498 319 E HA 0.151 4.501 4.350 0.000 0.000 0.203 319 E C 0.399 176.997 176.600 -0.002 0.000 1.013 319 E CA 0.335 56.738 56.400 0.005 0.000 0.927 319 E CB 1.219 30.913 29.700 -0.009 0.000 1.012 319 E HN 0.542 nan 8.360 nan 0.000 0.482 320 G N 2.632 111.429 108.800 -0.005 0.000 2.166 320 G HA2 -0.319 3.641 3.960 0.000 0.000 0.260 320 G HA3 -0.319 3.641 3.960 0.000 0.000 0.260 320 G C 0.507 175.393 174.900 -0.025 0.000 0.986 320 G CA 0.049 45.140 45.100 -0.015 0.000 0.683 320 G HN 0.110 nan 8.290 nan 0.000 0.527 321 R N 0.694 121.174 120.500 -0.033 0.000 4.518 321 R HA 0.299 4.639 4.340 0.000 0.000 0.243 321 R C 1.891 178.163 176.300 -0.047 0.000 1.720 321 R CA 0.335 56.415 56.100 -0.033 0.000 1.526 321 R CB -0.079 30.201 30.300 -0.032 0.000 1.425 321 R HN 0.337 nan 8.270 nan 0.000 0.787 322 G N 1.859 110.634 108.800 -0.042 0.000 2.462 322 G HA2 -0.278 3.682 3.960 0.000 0.000 0.220 322 G HA3 -0.278 3.682 3.960 0.000 0.000 0.220 322 G C 1.334 176.229 174.900 -0.008 0.000 1.121 322 G CA 0.325 45.404 45.100 -0.034 0.000 0.758 322 G HN 0.447 nan 8.290 nan 0.000 0.559 323 E N 1.039 121.239 120.200 0.001 0.000 2.268 323 E HA -0.077 4.273 4.350 0.000 0.000 0.195 323 E C 2.238 178.846 176.600 0.015 0.000 0.995 323 E CA 0.400 56.810 56.400 0.017 0.000 0.836 323 E CB -0.564 29.144 29.700 0.014 0.000 0.763 323 E HN 0.478 nan 8.360 nan 0.000 0.491 324 L N 0.472 121.690 121.223 -0.009 0.000 2.275 324 L HA -0.060 4.280 4.340 0.000 0.000 0.215 324 L C 2.587 179.459 176.870 0.002 0.000 1.119 324 L CA 0.478 55.313 54.840 -0.008 0.000 0.790 324 L CB -0.427 41.613 42.059 -0.031 0.000 0.919 324 L HN 0.091 nan 8.230 nan 0.000 0.443 325 L N -0.313 120.899 121.223 -0.018 0.000 2.265 325 L HA -0.199 4.141 4.340 0.000 0.000 0.215 325 L C 2.215 179.190 176.870 0.176 0.000 1.117 325 L CA 1.007 55.845 54.840 -0.004 0.000 0.782 325 L CB -0.423 41.587 42.059 -0.082 0.000 0.914 325 L HN 0.310 nan 8.230 nan 0.000 0.441 326 E N -0.128 120.156 120.200 0.140 0.000 2.338 326 E HA -0.142 4.208 4.350 0.000 0.000 0.197 326 E C 1.878 178.567 176.600 0.148 0.000 1.007 326 E CA 0.475 56.966 56.400 0.151 0.000 0.849 326 E CB 0.087 29.843 29.700 0.093 0.000 0.774 326 E HN 0.458 nan 8.360 nan 0.000 0.506 327 R N -0.328 120.248 120.500 0.126 0.000 2.297 327 R HA -0.020 4.320 4.340 0.000 0.000 0.197 327 R C 1.594 177.970 176.300 0.126 0.000 0.943 327 R CA 0.128 56.287 56.100 0.098 0.000 1.038 327 R CB -0.132 30.202 30.300 0.057 0.000 0.957 327 R HN 0.248 nan 8.270 nan 0.000 0.484 328 Y N 2.284 122.623 120.300 0.065 0.000 2.040 328 Y HA -0.340 4.210 4.550 0.000 0.000 0.275 328 Y C 2.285 178.234 175.900 0.081 0.000 1.171 328 Y CA 1.994 60.135 58.100 0.069 0.000 1.123 328 Y CB -0.407 38.136 38.460 0.138 0.000 0.963 328 Y HN -0.088 nan 8.280 nan 0.000 0.493 329 S N 0.395 116.098 115.700 0.005 0.000 2.359 329 S HA -0.245 4.225 4.470 0.000 0.000 0.224 329 S C 2.280 176.828 174.600 -0.088 0.000 1.035 329 S CA 1.265 59.409 58.200 -0.093 0.000 1.018 329 S CB -1.017 62.224 63.200 0.068 0.000 0.876 329 S HN 0.673 nan 8.310 nan 0.000 0.448 330 A N 1.278 124.086 122.820 -0.020 0.000 1.908 330 A HA -0.074 4.246 4.320 0.000 0.000 0.218 330 A C 2.096 179.654 177.584 -0.043 0.000 1.181 330 A CA 1.331 53.361 52.037 -0.012 0.000 0.627 330 A CB -0.714 18.293 19.000 0.011 0.000 0.818 330 A HN 0.489 nan 8.150 nan 0.000 0.445 331 I N -0.766 119.763 120.570 -0.068 0.000 2.202 331 I HA -0.297 3.873 4.170 0.000 0.000 0.242 331 I C 2.515 178.553 176.117 -0.132 0.000 1.091 331 I CA 1.185 62.438 61.300 -0.078 0.000 1.368 331 I CB -0.467 37.500 38.000 -0.056 0.000 1.058 331 I HN 0.375 nan 8.210 nan 0.000 0.410 332 C N 0.614 119.771 119.300 -0.239 0.000 2.429 332 C HA -0.111 4.349 4.460 0.000 0.000 0.277 332 C C 2.726 177.598 174.990 -0.196 0.000 1.262 332 C CA 0.464 59.322 59.018 -0.265 0.000 1.733 332 C CB -1.009 26.474 27.740 -0.429 0.000 2.010 332 C HN 0.451 nan 8.230 nan 0.000 0.483 333 L N 0.304 121.440 121.223 -0.146 0.000 2.127 333 L HA -0.171 4.169 4.340 0.000 0.000 0.211 333 L C 2.879 179.756 176.870 0.011 0.000 1.089 333 L CA 1.389 56.182 54.840 -0.078 0.000 0.757 333 L CB -0.599 41.475 42.059 0.026 0.000 0.899 333 L HN 0.373 nan 8.230 nan 0.000 0.434 334 R N -0.387 120.113 120.500 -0.000 0.000 2.073 334 R HA -0.191 4.149 4.340 0.000 0.000 0.234 334 R C 2.436 178.740 176.300 0.006 0.000 1.134 334 R CA 1.533 57.649 56.100 0.026 0.000 0.952 334 R CB -0.286 30.014 30.300 -0.002 0.000 0.850 334 R HN 0.288 nan 8.270 nan 0.000 0.433 335 R N 0.699 121.162 120.500 -0.061 0.000 2.090 335 R HA -0.029 4.312 4.340 0.000 0.000 0.228 335 R C 2.225 178.449 176.300 -0.126 0.000 1.110 335 R CA 0.993 57.041 56.100 -0.086 0.000 0.973 335 R CB -0.110 30.109 30.300 -0.134 0.000 0.869 335 R HN 0.138 nan 8.270 nan 0.000 0.440 336 I N -0.650 119.786 120.570 -0.224 0.000 2.163 336 I HA -0.310 3.860 4.170 0.000 0.000 0.243 336 I C 1.797 177.718 176.117 -0.326 0.000 1.085 336 I CA 1.587 62.651 61.300 -0.393 0.000 1.347 336 I CB -0.298 37.348 38.000 -0.591 0.000 1.044 336 I HN 0.319 nan 8.210 nan 0.000 0.408 337 W N 1.266 122.477 121.300 -0.148 0.000 2.363 337 W HA -0.171 4.489 4.660 0.000 0.000 0.296 337 W C 2.607 179.090 176.519 -0.059 0.000 1.212 337 W CA 0.874 58.144 57.345 -0.125 0.000 1.260 337 W CB -0.111 29.254 29.460 -0.158 0.000 1.131 337 W HN -0.038 nan 8.180 nan 0.000 0.530 338 K N -0.263 120.236 120.400 0.165 0.000 2.097 338 K HA -0.084 4.236 4.320 0.000 0.000 0.205 338 K C 2.216 178.903 176.600 0.144 0.000 1.050 338 K CA 1.283 57.650 56.287 0.132 0.000 0.938 338 K CB -0.462 32.078 32.500 0.067 0.000 0.718 338 K HN 0.093 nan 8.250 nan 0.000 0.442 339 A N 1.570 124.434 122.820 0.075 0.000 1.930 339 A HA -0.147 4.173 4.320 0.000 0.000 0.217 339 A C 1.904 179.576 177.584 0.147 0.000 1.175 339 A CA 1.204 53.303 52.037 0.104 0.000 0.627 339 A CB -0.179 18.818 19.000 -0.004 0.000 0.815 339 A HN 0.148 nan 8.150 nan 0.000 0.443 340 E N -0.267 119.975 120.200 0.071 0.000 2.077 340 E HA -0.198 4.152 4.350 0.000 0.000 0.193 340 E C 2.213 178.994 176.600 0.301 0.000 0.989 340 E CA 0.986 57.449 56.400 0.105 0.000 0.800 340 E CB -0.348 29.328 29.700 -0.040 0.000 0.746 340 E HN 0.622 nan 8.360 nan 0.000 0.452 341 R N 0.084 120.792 120.500 0.346 0.000 2.073 341 R HA -0.159 4.181 4.340 0.000 0.000 0.234 341 R C 2.340 178.971 176.300 0.551 0.000 1.134 341 R CA 1.230 57.605 56.100 0.459 0.000 0.952 341 R CB -0.430 30.070 30.300 0.333 0.000 0.850 341 R HN 0.129 nan 8.270 nan 0.000 0.433 342 F N 1.368 121.471 119.950 0.255 0.000 2.134 342 F HA -0.133 4.394 4.527 0.000 0.000 0.299 342 F C 2.249 178.193 175.800 0.241 0.000 1.097 342 F CA 1.828 59.959 58.000 0.218 0.000 1.264 342 F CB -0.426 38.644 39.000 0.116 0.000 1.001 342 F HN -0.037 nan 8.300 nan 0.000 0.479 343 S N -0.390 115.370 115.700 0.100 0.000 2.382 343 S HA -0.240 4.230 4.470 0.000 0.000 0.228 343 S C 1.584 176.159 174.600 -0.041 0.000 1.027 343 S CA 1.276 59.435 58.200 -0.068 0.000 0.991 343 S CB -0.971 62.243 63.200 0.023 0.000 0.823 343 S HN 0.749 nan 8.310 nan 0.000 0.469 344 W N 1.022 122.340 121.300 0.031 0.000 2.381 344 W HA -0.089 4.571 4.660 0.000 0.000 0.301 344 W C 1.935 178.505 176.519 0.086 0.000 1.205 344 W CA 0.824 58.232 57.345 0.104 0.000 1.285 344 W CB -0.715 28.862 29.460 0.194 0.000 1.133 344 W HN 0.369 nan 8.180 nan 0.000 0.521 345 W N 1.061 122.014 121.300 -0.578 0.000 2.355 345 W HA -0.246 4.414 4.660 0.000 0.000 0.309 345 W C 2.350 178.503 176.519 -0.610 0.000 1.206 345 W CA 2.802 59.654 57.345 -0.823 0.000 1.284 345 W CB -0.662 28.555 29.460 -0.406 0.000 1.145 345 W HN -0.206 nan 8.180 nan 0.000 0.502 346 M N 0.036 119.344 119.600 -0.487 0.000 2.080 346 M HA -0.201 4.279 4.480 0.000 0.000 0.260 346 M C 1.850 177.868 176.300 -0.470 0.000 1.068 346 M CA 2.294 57.248 55.300 -0.578 0.000 1.109 346 M CB -1.848 30.434 32.600 -0.530 0.000 1.342 346 M HN -0.019 nan 8.290 nan 0.000 0.405 347 T N 0.837 115.176 114.554 -0.357 0.000 2.708 347 T HA -0.110 4.240 4.350 0.000 0.000 0.266 347 T C 1.938 176.627 174.700 -0.018 0.000 1.037 347 T CA 2.081 64.081 62.100 -0.166 0.000 1.146 347 T CB -0.392 68.257 68.868 -0.365 0.000 0.865 347 T HN 0.606 nan 8.240 nan 0.000 0.435 348 S N 1.722 117.256 115.700 -0.277 0.000 2.423 348 S HA -0.071 4.399 4.470 0.000 0.000 0.231 348 S C 2.220 176.671 174.600 -0.248 0.000 1.014 348 S CA 1.067 59.159 58.200 -0.179 0.000 0.965 348 S CB -0.734 62.117 63.200 -0.581 0.000 0.785 348 S HN 0.503 nan 8.310 nan 0.000 0.495 349 V N -1.402 118.173 119.914 -0.565 0.000 3.354 349 V HA 0.372 4.492 4.120 0.000 0.000 0.258 349 V C 1.897 177.800 176.094 -0.318 0.000 1.159 349 V CA 0.572 62.543 62.300 -0.548 0.000 1.125 349 V CB -0.739 30.497 31.823 -0.980 0.000 0.774 349 V HN 0.463 nan 8.190 nan 0.000 0.464 350 L N -0.765 120.307 121.223 -0.253 0.000 2.463 350 L HA 0.383 4.723 4.340 0.000 0.000 0.219 350 L C 0.902 177.659 176.870 -0.189 0.000 1.088 350 L CA 0.166 54.904 54.840 -0.170 0.000 0.849 350 L CB -0.138 41.815 42.059 -0.177 0.000 1.012 350 L HN 0.382 nan 8.230 nan 0.000 0.468 351 H N -1.000 117.979 119.070 -0.151 0.000 2.508 351 H HA 0.435 4.991 4.556 0.000 0.000 0.344 351 H C -0.380 174.853 175.328 -0.157 0.000 1.192 351 H CA -0.611 55.248 56.048 -0.316 0.000 1.290 351 H CB 0.915 30.185 29.762 -0.820 0.000 1.571 351 H HN -0.243 nan 8.280 nan 0.000 0.555 352 R N 1.284 121.716 120.500 -0.115 0.000 2.229 352 R HA 0.293 4.634 4.340 0.000 0.000 0.332 352 R C -1.371 174.940 176.300 0.018 0.000 0.989 352 R CA -0.451 55.670 56.100 0.036 0.000 0.842 352 R CB -0.078 30.238 30.300 0.026 0.000 1.119 352 R HN 0.373 nan 8.270 nan 0.000 0.456 353 F N 4.584 124.635 119.950 0.167 0.000 2.379 353 F HA 0.427 4.954 4.527 0.000 0.000 0.332 353 F C -1.399 174.508 175.800 0.179 0.000 1.096 353 F CA -2.252 55.898 58.000 0.251 0.000 1.105 353 F CB 0.857 39.991 39.000 0.224 0.000 1.189 353 F HN 0.425 nan 8.300 nan 0.000 0.515 354 P HA 0.113 nan 4.420 nan 0.000 0.275 354 P C -1.028 176.392 177.300 0.200 0.000 1.227 354 P CA -0.072 63.159 63.100 0.218 0.000 0.781 354 P CB 0.388 32.199 31.700 0.186 0.000 0.906 355 D N -0.028 120.461 120.400 0.148 0.000 2.927 355 D HA -0.120 4.520 4.640 0.000 0.000 0.236 355 D C -0.671 175.706 176.300 0.128 0.000 1.163 355 D CA 1.090 55.163 54.000 0.121 0.000 0.801 355 D CB -1.716 39.146 40.800 0.103 0.000 0.975 355 D HN 0.265 nan 8.370 nan 0.000 0.413 356 T N 1.286 115.919 114.554 0.132 0.000 2.771 356 T HA 0.357 4.707 4.350 0.000 0.000 0.281 356 T C 0.391 175.150 174.700 0.098 0.000 0.982 356 T CA -0.943 61.229 62.100 0.121 0.000 0.978 356 T CB 1.688 70.641 68.868 0.141 0.000 0.930 356 T HN 0.212 nan 8.240 nan 0.000 0.447 357 D N 1.999 122.458 120.400 0.098 0.000 2.377 357 D HA 0.355 4.995 4.640 0.000 0.000 0.245 357 D C 1.381 177.746 176.300 0.109 0.000 1.196 357 D CA -0.675 53.387 54.000 0.103 0.000 0.962 357 D CB 0.527 41.394 40.800 0.111 0.000 1.127 357 D HN 0.405 nan 8.370 nan 0.000 0.471 358 A N 0.621 123.507 122.820 0.109 0.000 1.908 358 A HA -0.173 4.147 4.320 0.000 0.000 0.218 358 A C 1.924 179.580 177.584 0.120 0.000 1.181 358 A CA 1.378 53.475 52.037 0.100 0.000 0.627 358 A CB -1.132 17.925 19.000 0.095 0.000 0.818 358 A HN 0.601 nan 8.150 nan 0.000 0.445 359 F N 1.394 121.359 119.950 0.026 0.000 2.069 359 F HA -0.187 4.340 4.527 0.000 0.000 0.298 359 F C 2.627 178.441 175.800 0.024 0.000 1.113 359 F CA 2.004 60.018 58.000 0.024 0.000 1.214 359 F CB -0.531 38.482 39.000 0.021 0.000 0.978 359 F HN 0.205 nan 8.300 nan 0.000 0.474 360 S N -0.117 115.608 115.700 0.041 0.000 2.383 360 S HA -0.264 4.206 4.470 0.000 0.000 0.229 360 S C 1.912 176.451 174.600 -0.102 0.000 1.030 360 S CA 1.487 59.651 58.200 -0.061 0.000 1.002 360 S CB -0.462 62.759 63.200 0.036 0.000 0.829 360 S HN 0.526 nan 8.310 nan 0.000 0.467 361 Q N 0.302 120.078 119.800 -0.040 0.000 2.050 361 Q HA -0.044 4.296 4.340 0.000 0.000 0.202 361 Q C 2.475 178.434 176.000 -0.067 0.000 0.980 361 Q CA 0.948 56.736 55.803 -0.025 0.000 0.840 361 Q CB -0.060 28.686 28.738 0.014 0.000 0.898 361 Q HN 0.240 nan 8.270 nan 0.000 0.424 362 R N 0.291 120.726 120.500 -0.109 0.000 2.092 362 R HA -0.082 4.259 4.340 0.000 0.000 0.231 362 R C 2.127 178.313 176.300 -0.189 0.000 1.119 362 R CA 0.868 56.892 56.100 -0.126 0.000 0.970 362 R CB -0.356 29.865 30.300 -0.132 0.000 0.864 362 R HN 0.318 nan 8.270 nan 0.000 0.440 363 I N 1.026 121.399 120.570 -0.328 0.000 2.315 363 I HA -0.253 3.917 4.170 0.000 0.000 0.248 363 I C 2.544 178.576 176.117 -0.142 0.000 1.117 363 I CA 1.124 62.251 61.300 -0.289 0.000 1.404 363 I CB -0.996 36.766 38.000 -0.397 0.000 1.071 363 I HN 0.288 nan 8.210 nan 0.000 0.419 364 Q N 0.775 120.494 119.800 -0.135 0.000 2.061 364 Q HA -0.286 4.054 4.340 0.000 0.000 0.204 364 Q C 2.281 178.211 176.000 -0.115 0.000 0.984 364 Q CA 2.049 57.778 55.803 -0.125 0.000 0.846 364 Q CB -0.105 28.575 28.738 -0.097 0.000 0.902 364 Q HN 0.531 nan 8.270 nan 0.000 0.421 365 Q N -0.724 119.034 119.800 -0.070 0.000 2.124 365 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 365 Q C 1.685 177.675 176.000 -0.016 0.000 0.977 365 Q CA 1.879 57.666 55.803 -0.026 0.000 0.850 365 Q CB 0.078 28.845 28.738 0.049 0.000 0.901 365 Q HN 0.398 nan 8.270 nan 0.000 0.429 366 T N 1.089 115.642 114.554 -0.002 0.000 2.867 366 T HA -0.089 4.261 4.350 0.000 0.000 0.268 366 T C 1.411 176.178 174.700 0.113 0.000 1.057 366 T CA 0.952 63.082 62.100 0.049 0.000 1.136 366 T CB -0.063 68.814 68.868 0.015 0.000 0.874 366 T HN 0.307 nan 8.240 nan 0.000 0.466 367 E N 1.154 121.415 120.200 0.102 0.000 2.051 367 E HA -0.057 4.293 4.350 0.000 0.000 0.192 367 E C 2.295 179.072 176.600 0.296 0.000 0.991 367 E CA 0.874 57.451 56.400 0.295 0.000 0.799 367 E CB -0.362 29.433 29.700 0.159 0.000 0.748 367 E HN 0.464 nan 8.360 nan 0.000 0.449 368 L N 0.775 121.958 121.223 -0.067 0.000 2.017 368 L HA -0.200 4.140 4.340 0.000 0.000 0.208 368 L C 2.445 179.202 176.870 -0.189 0.000 1.073 368 L CA 1.320 55.955 54.840 -0.342 0.000 0.745 368 L CB -0.398 41.004 42.059 -1.094 0.000 0.894 368 L HN 0.103 nan 8.230 nan 0.000 0.432 369 E N -0.948 119.220 120.200 -0.054 0.000 2.118 369 E HA -0.276 4.074 4.350 0.000 0.000 0.195 369 E C 1.970 178.660 176.600 0.150 0.000 0.992 369 E CA 1.591 58.096 56.400 0.174 0.000 0.804 369 E CB -0.175 29.659 29.700 0.223 0.000 0.741 369 E HN 0.437 nan 8.360 nan 0.000 0.458 370 Y N 0.089 120.427 120.300 0.062 0.000 2.130 370 Y HA -0.245 4.305 4.550 0.000 0.000 0.287 370 Y C 1.803 177.671 175.900 -0.053 0.000 1.124 370 Y CA 1.503 59.591 58.100 -0.020 0.000 1.118 370 Y CB -0.570 37.831 38.460 -0.098 0.000 0.994 370 Y HN 0.003 nan 8.280 nan 0.000 0.497 371 Y N -0.695 119.513 120.300 -0.153 0.000 2.333 371 Y HA -0.181 4.369 4.550 0.000 0.000 0.290 371 Y C 1.973 177.780 175.900 -0.155 0.000 1.144 371 Y CA 1.020 58.995 58.100 -0.208 0.000 1.228 371 Y CB -0.249 38.285 38.460 0.123 0.000 0.985 371 Y HN 0.179 nan 8.280 nan 0.000 0.542 372 L N -1.654 119.605 121.223 0.061 0.000 2.567 372 L HA 0.167 4.507 4.340 0.000 0.000 0.225 372 L C 2.125 179.008 176.870 0.022 0.000 1.119 372 L CA 1.036 55.917 54.840 0.069 0.000 0.871 372 L CB -0.577 41.570 42.059 0.147 0.000 1.036 372 L HN 0.158 nan 8.230 nan 0.000 0.459 373 G N -2.450 106.319 108.800 -0.053 0.000 3.062 373 G HA2 0.065 4.025 3.960 0.000 0.000 0.228 373 G HA3 0.065 4.025 3.960 0.000 0.000 0.228 373 G C 0.472 175.301 174.900 -0.119 0.000 1.094 373 G CA 0.337 45.409 45.100 -0.046 0.000 0.782 373 G HN 0.246 nan 8.290 nan 0.000 0.541 374 S N -0.136 115.406 115.700 -0.263 0.000 2.475 374 S HA 0.364 4.834 4.470 0.000 0.000 0.298 374 S C 0.971 175.461 174.600 -0.182 0.000 1.119 374 S CA -0.459 57.577 58.200 -0.273 0.000 1.085 374 S CB 1.627 64.479 63.200 -0.582 0.000 1.028 374 S HN 0.084 nan 8.310 nan 0.000 0.489 375 E N 3.195 123.334 120.200 -0.101 0.000 2.110 375 E HA -0.118 4.232 4.350 0.000 0.000 0.193 375 E C 2.091 178.652 176.600 -0.064 0.000 0.988 375 E CA 1.469 57.832 56.400 -0.062 0.000 0.804 375 E CB -0.402 29.278 29.700 -0.034 0.000 0.745 375 E HN 0.775 nan 8.360 nan 0.000 0.458 376 A N 0.773 123.547 122.820 -0.076 0.000 1.897 376 A HA -0.029 4.292 4.320 0.000 0.000 0.215 376 A C 2.457 179.997 177.584 -0.074 0.000 1.181 376 A CA 1.700 53.706 52.037 -0.052 0.000 0.620 376 A CB -0.885 18.102 19.000 -0.021 0.000 0.821 376 A HN 0.330 nan 8.150 nan 0.000 0.443 377 G N -0.003 108.670 108.800 -0.212 0.000 2.421 377 G HA2 -0.173 3.787 3.960 0.000 0.000 0.216 377 G HA3 -0.173 3.787 3.960 0.000 0.000 0.216 377 G C 1.558 176.473 174.900 0.026 0.000 1.171 377 G CA 1.042 46.013 45.100 -0.215 0.000 0.775 377 G HN 0.417 nan 8.290 nan 0.000 0.543 378 L N 0.731 121.933 121.223 -0.036 0.000 2.042 378 L HA -0.110 4.231 4.340 0.000 0.000 0.210 378 L C 3.407 180.283 176.870 0.011 0.000 1.076 378 L CA 1.121 55.966 54.840 0.009 0.000 0.749 378 L CB -0.378 41.674 42.059 -0.012 0.000 0.893 378 L HN 0.314 nan 8.230 nan 0.000 0.432 379 A N -0.031 122.786 122.820 -0.005 0.000 1.972 379 A HA -0.209 4.111 4.320 0.000 0.000 0.219 379 A C 2.434 180.009 177.584 -0.015 0.000 1.169 379 A CA 2.113 54.145 52.037 -0.008 0.000 0.635 379 A CB -0.909 18.085 19.000 -0.011 0.000 0.810 379 A HN 0.550 nan 8.150 nan 0.000 0.446 380 T N -1.542 113.011 114.554 -0.002 0.000 2.821 380 T HA -0.051 4.299 4.350 0.000 0.000 0.267 380 T C 1.816 176.463 174.700 -0.088 0.000 1.046 380 T CA 1.395 63.474 62.100 -0.035 0.000 1.139 380 T CB -0.547 68.325 68.868 0.006 0.000 0.871 380 T HN 0.360 nan 8.240 nan 0.000 0.454 381 I N 1.934 122.488 120.570 -0.027 0.000 2.163 381 I HA -0.024 4.146 4.170 0.000 0.000 0.240 381 I C 3.275 179.393 176.117 0.001 0.000 1.081 381 I CA 1.110 62.440 61.300 0.050 0.000 1.353 381 I CB -0.730 37.350 38.000 0.134 0.000 1.054 381 I HN 0.324 nan 8.210 nan 0.000 0.407 382 A N 1.533 124.355 122.820 0.003 0.000 1.883 382 A HA -0.278 4.042 4.320 0.000 0.000 0.217 382 A C 2.252 179.829 177.584 -0.011 0.000 1.186 382 A CA 2.259 54.304 52.037 0.014 0.000 0.624 382 A CB -0.928 18.077 19.000 0.010 0.000 0.822 382 A HN 0.663 nan 8.150 nan 0.000 0.444 383 E N -0.699 119.464 120.200 -0.061 0.000 2.153 383 E HA -0.191 4.159 4.350 0.000 0.000 0.194 383 E C 1.620 178.118 176.600 -0.170 0.000 0.988 383 E CA 1.255 57.606 56.400 -0.081 0.000 0.811 383 E CB -0.400 29.259 29.700 -0.068 0.000 0.746 383 E HN 0.593 nan 8.360 nan 0.000 0.466 384 N N -0.245 118.249 118.700 -0.344 0.000 2.250 384 N HA -0.115 4.625 4.740 0.000 0.000 0.181 384 N C 1.568 176.643 175.510 -0.726 0.000 1.017 384 N CA 0.925 53.562 53.050 -0.687 0.000 0.866 384 N CB -0.190 37.505 38.487 -1.319 0.000 0.985 384 N HN 0.251 nan 8.380 nan 0.000 0.429 385 Y N 2.202 122.142 120.300 -0.600 0.000 2.163 385 Y HA -0.173 4.377 4.550 0.000 0.000 0.288 385 Y C 2.381 178.247 175.900 -0.056 0.000 1.136 385 Y CA 1.286 59.275 58.100 -0.184 0.000 1.147 385 Y CB -0.210 38.272 38.460 0.037 0.000 0.987 385 Y HN -0.106 nan 8.280 nan 0.000 0.509 386 V N -1.819 118.146 119.914 0.085 0.000 2.970 386 V HA 0.287 4.407 4.120 0.000 0.000 0.260 386 V C 0.876 176.960 176.094 -0.016 0.000 1.100 386 V CA 0.764 63.098 62.300 0.056 0.000 1.122 386 V CB -1.204 30.665 31.823 0.076 0.000 0.721 386 V HN 0.666 nan 8.190 nan 0.000 0.483 387 G N 0.319 109.080 108.800 -0.065 0.000 3.233 387 G HA2 0.037 3.997 3.960 0.000 0.000 0.686 387 G HA3 0.037 3.997 3.960 0.000 0.000 0.686 387 G C -1.049 173.843 174.900 -0.014 0.000 1.153 387 G CA -0.457 44.620 45.100 -0.038 0.000 0.853 387 G HN 0.342 nan 8.290 nan 0.000 0.582 388 L N 3.966 125.176 121.223 -0.020 0.000 2.467 388 L HA 0.467 4.807 4.340 0.000 0.000 0.270 388 L C -0.783 176.132 176.870 0.074 0.000 1.205 388 L CA -1.554 53.287 54.840 0.001 0.000 0.828 388 L CB -0.163 41.887 42.059 -0.015 0.000 1.101 388 L HN 0.568 nan 8.230 nan 0.000 0.479 389 P HA 0.002 nan 4.420 nan 0.000 0.269 389 P C -1.003 176.429 177.300 0.220 0.000 1.209 389 P CA -0.182 62.986 63.100 0.112 0.000 0.776 389 P CB 0.237 31.968 31.700 0.052 0.000 0.876 390 Y N 0.113 120.410 120.300 -0.005 0.000 2.397 390 Y HA 0.131 4.682 4.550 0.000 0.000 0.335 390 Y C 1.478 177.377 175.900 -0.002 0.000 1.213 390 Y CA -0.582 57.517 58.100 -0.001 0.000 1.391 390 Y CB 0.048 38.515 38.460 0.011 0.000 1.293 390 Y HN 0.450 nan 8.280 nan 0.000 0.557 391 E N 1.139 121.416 120.200 0.128 0.000 2.373 391 E HA 0.006 4.356 4.350 0.000 0.000 0.263 391 E C 0.186 176.836 176.600 0.083 0.000 1.073 391 E CA -0.206 56.237 56.400 0.072 0.000 0.894 391 E CB 0.971 30.686 29.700 0.025 0.000 1.008 391 E HN 0.686 nan 8.360 nan 0.000 0.420 392 E N 3.328 123.561 120.200 0.056 0.000 2.299 392 E HA 0.118 4.468 4.350 0.000 0.000 0.193 392 E C -0.210 176.408 176.600 0.030 0.000 0.998 392 E CA 0.475 56.903 56.400 0.047 0.000 0.851 392 E CB -0.183 29.536 29.700 0.032 0.000 0.795 392 E HN 0.583 nan 8.360 nan 0.000 0.492 393 I N -0.062 120.521 120.570 0.021 0.000 8.817 393 I HA -0.320 3.850 4.170 0.000 0.000 0.164 393 I C 0.171 176.290 176.117 0.004 0.000 1.863 393 I CA 0.772 62.078 61.300 0.011 0.000 2.037 393 I CB -0.462 37.542 38.000 0.006 0.000 3.902 393 I HN 0.308 nan 8.210 nan 0.000 0.169 394 E N 0.000 120.201 120.200 0.002 0.000 2.725 394 E HA 0.000 4.350 4.350 0.000 0.000 0.291 394 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 394 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 394 E HN 0.000 nan 8.360 nan 0.000 0.440