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 1a9s_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQNGYTYEDY QDTAKWLLSH TEQRPQVAVI CGSGLGGLVN KLTQAQTFDY DATA SEQUENCE SEIPNFPEST VPGHAGRLVF GILNGRACVM MQGRFHMYEG YPFWKVTFPV DATA SEQUENCE RVFRLLGVET LVVTNAAGGL NPNFEVGDIM LIRDHINLPG FSGENPLRGP DATA SEQUENCE NEERFGVRFP AMSDAYDRDM RQKAHSTWKQ MGEQRELQEG TYVMLGGPNF DATA SEQUENCE ETVAECRLLR NLGADAVGMS TVPEVIVARH CGLRVFGFSL ITNKVIMDTE DATA SEQUENCE SQGKANHEEV LEAGKQAAQK LEQFVSLLMA SI 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 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.560 32.600 -0.067 0.000 1.302 2 Q N 0.709 120.443 119.800 -0.110 0.000 2.418 2 Q HA 0.514 4.854 4.340 -0.000 0.000 0.178 2 Q C 0.193 175.777 176.000 -0.694 0.000 1.141 2 Q CA 0.620 56.311 55.803 -0.186 0.000 1.190 2 Q CB -0.579 28.079 28.738 -0.134 0.000 1.658 2 Q HN 0.858 nan 8.270 nan 0.000 0.626 3 N N 0.008 118.268 118.700 -0.733 0.000 2.365 3 N HA 0.075 4.815 4.740 -0.000 0.000 0.265 3 N C 0.808 175.626 175.510 -1.153 0.000 1.288 3 N CA 0.847 53.206 53.050 -1.152 0.000 0.869 3 N CB 0.589 38.896 38.487 -0.301 0.000 1.071 3 N HN 0.729 nan 8.380 nan 0.000 0.480 4 G N 2.743 110.379 108.800 -1.939 0.000 2.986 4 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.213 4 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.213 4 G C -0.223 174.282 174.900 -0.658 0.000 1.156 4 G CA 0.075 44.485 45.100 -1.150 0.000 0.763 4 G HN 0.526 nan 8.290 nan 0.000 0.547 5 Y N 1.792 121.883 120.300 -0.348 0.000 2.313 5 Y HA 0.446 4.996 4.550 -0.000 0.000 0.332 5 Y C 1.048 176.924 175.900 -0.039 0.000 1.071 5 Y CA -1.076 56.902 58.100 -0.203 0.000 1.169 5 Y CB 1.278 39.530 38.460 -0.346 0.000 1.192 5 Y HN -0.001 nan 8.280 nan 0.000 0.487 6 T N -1.142 113.515 114.554 0.171 0.000 2.927 6 T HA 0.123 4.473 4.350 -0.000 0.000 0.281 6 T C 0.837 175.788 174.700 0.420 0.000 0.998 6 T CA -0.582 61.667 62.100 0.247 0.000 1.019 6 T CB 0.656 69.615 68.868 0.151 0.000 1.061 6 T HN 0.672 nan 8.240 nan 0.000 0.518 7 Y N 1.194 121.697 120.300 0.340 0.000 2.193 7 Y HA -0.194 4.356 4.550 0.000 0.000 0.285 7 Y C 2.244 178.328 175.900 0.307 0.000 1.166 7 Y CA 2.134 60.455 58.100 0.369 0.000 1.181 7 Y CB -0.354 38.146 38.460 0.067 0.000 0.976 7 Y HN 0.786 nan 8.280 nan 0.000 0.520 8 E N 0.195 120.578 120.200 0.306 0.000 2.110 8 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 8 E C 1.813 178.482 176.600 0.116 0.000 0.988 8 E CA 1.488 57.997 56.400 0.182 0.000 0.804 8 E CB -0.315 29.480 29.700 0.159 0.000 0.745 8 E HN 0.530 nan 8.360 nan 0.000 0.458 9 D N -0.527 119.940 120.400 0.112 0.000 2.117 9 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 9 D C 1.742 178.072 176.300 0.051 0.000 0.987 9 D CA 1.049 55.087 54.000 0.063 0.000 0.829 9 D CB -0.303 40.539 40.800 0.069 0.000 0.961 9 D HN 0.310 nan 8.370 nan 0.000 0.460 10 Y N 1.068 121.407 120.300 0.064 0.000 2.200 10 Y HA -0.126 4.424 4.550 -0.000 0.000 0.290 10 Y C 2.704 178.528 175.900 -0.125 0.000 1.137 10 Y CA 0.944 58.968 58.100 -0.127 0.000 1.163 10 Y CB -0.479 37.876 38.460 -0.175 0.000 0.988 10 Y HN -0.022 nan 8.280 nan 0.000 0.518 11 Q N 0.338 120.146 119.800 0.014 0.000 2.050 11 Q HA -0.212 4.127 4.340 -0.000 0.000 0.202 11 Q C 1.560 177.601 176.000 0.069 0.000 0.980 11 Q CA 1.914 57.705 55.803 -0.020 0.000 0.840 11 Q CB -0.047 28.661 28.738 -0.050 0.000 0.898 11 Q HN 0.393 nan 8.270 nan 0.000 0.424 12 D N -0.670 119.787 120.400 0.094 0.000 2.097 12 D HA -0.133 4.507 4.640 -0.000 0.000 0.195 12 D C 1.857 178.260 176.300 0.170 0.000 0.989 12 D CA 1.790 55.866 54.000 0.127 0.000 0.827 12 D CB -0.393 40.474 40.800 0.110 0.000 0.966 12 D HN 0.270 nan 8.370 nan 0.000 0.456 13 T N 0.743 115.394 114.554 0.161 0.000 2.788 13 T HA -0.107 4.243 4.350 -0.000 0.000 0.268 13 T C 1.992 176.825 174.700 0.222 0.000 1.044 13 T CA 1.439 63.657 62.100 0.197 0.000 1.139 13 T CB -0.236 68.789 68.868 0.262 0.000 0.867 13 T HN 0.196 nan 8.240 nan 0.000 0.454 14 A N 1.890 124.803 122.820 0.156 0.000 1.898 14 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 14 A C 2.298 179.983 177.584 0.169 0.000 1.181 14 A CA 1.168 53.298 52.037 0.155 0.000 0.620 14 A CB -0.269 18.790 19.000 0.099 0.000 0.819 14 A HN 0.218 nan 8.150 nan 0.000 0.442 15 K N -1.345 119.151 120.400 0.160 0.000 2.097 15 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 15 K C 1.685 178.396 176.600 0.185 0.000 1.049 15 K CA 1.281 57.654 56.287 0.143 0.000 0.933 15 K CB -0.576 32.001 32.500 0.128 0.000 0.717 15 K HN 0.775 nan 8.250 nan 0.000 0.442 16 W N 1.829 123.166 121.300 0.062 0.000 2.358 16 W HA -0.130 4.530 4.660 -0.000 0.000 0.303 16 W C 1.805 178.362 176.519 0.063 0.000 1.208 16 W CA 1.228 58.620 57.345 0.078 0.000 1.274 16 W CB -0.214 29.240 29.460 -0.010 0.000 1.138 16 W HN -0.068 nan 8.180 nan 0.000 0.515 17 L N -0.024 121.386 121.223 0.311 0.000 2.027 17 L HA -0.242 4.098 4.340 -0.000 0.000 0.206 17 L C 2.468 179.303 176.870 -0.059 0.000 1.074 17 L CA 1.194 56.080 54.840 0.076 0.000 0.745 17 L CB -1.062 41.128 42.059 0.220 0.000 0.898 17 L HN 0.031 nan 8.230 nan 0.000 0.433 18 L N -0.329 120.903 121.223 0.016 0.000 2.127 18 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 18 L C 2.540 179.357 176.870 -0.089 0.000 1.089 18 L CA 1.492 56.315 54.840 -0.028 0.000 0.757 18 L CB -0.525 41.546 42.059 0.021 0.000 0.899 18 L HN 0.393 nan 8.230 nan 0.000 0.434 19 S N -2.841 112.792 115.700 -0.111 0.000 2.593 19 S HA -0.013 4.457 4.470 -0.000 0.000 0.217 19 S C 1.316 175.623 174.600 -0.488 0.000 0.966 19 S CA -0.013 58.040 58.200 -0.244 0.000 0.914 19 S CB -0.279 62.777 63.200 -0.240 0.000 0.776 19 S HN 0.485 nan 8.310 nan 0.000 0.523 20 H N -0.048 118.804 119.070 -0.363 0.000 2.893 20 H HA 0.329 4.885 4.556 -0.000 0.000 0.270 20 H C -0.082 175.190 175.328 -0.093 0.000 1.095 20 H CA 0.221 56.084 56.048 -0.308 0.000 1.186 20 H CB 1.081 30.483 29.762 -0.599 0.000 1.562 20 H HN 0.412 nan 8.280 nan 0.000 0.536 21 T N 0.782 115.287 114.554 -0.082 0.000 2.894 21 T HA 0.072 4.422 4.350 -0.000 0.000 0.309 21 T C 0.480 175.096 174.700 -0.141 0.000 1.208 21 T CA -0.631 61.400 62.100 -0.115 0.000 1.016 21 T CB 2.199 70.904 68.868 -0.271 0.000 1.192 21 T HN 0.275 nan 8.240 nan 0.000 0.491 22 E N 2.533 122.671 120.200 -0.104 0.000 2.474 22 E HA 0.069 4.419 4.350 -0.000 0.000 0.194 22 E C -0.078 176.487 176.600 -0.058 0.000 1.041 22 E CA 0.009 56.365 56.400 -0.073 0.000 0.874 22 E CB 0.226 29.896 29.700 -0.050 0.000 0.914 22 E HN 0.527 nan 8.360 nan 0.000 0.498 23 Q N 1.585 121.334 119.800 -0.085 0.000 2.311 23 Q HA 0.150 4.490 4.340 -0.000 0.000 0.272 23 Q C -0.152 175.860 176.000 0.020 0.000 1.012 23 Q CA 0.311 56.106 55.803 -0.014 0.000 0.891 23 Q CB 0.844 29.600 28.738 0.031 0.000 1.201 23 Q HN 0.086 nan 8.270 nan 0.000 0.391 24 R N 3.675 124.218 120.500 0.071 0.000 2.477 24 R HA 0.329 4.669 4.340 -0.000 0.000 0.285 24 R C -2.269 174.094 176.300 0.106 0.000 1.415 24 R CA -1.684 54.468 56.100 0.086 0.000 1.446 24 R CB 0.780 31.108 30.300 0.047 0.000 1.110 24 R HN 0.468 nan 8.270 nan 0.000 0.590 25 P HA 0.063 nan 4.420 nan 0.000 0.271 25 P C 0.086 177.408 177.300 0.036 0.000 1.218 25 P CA -0.058 63.098 63.100 0.092 0.000 0.780 25 P CB 1.096 32.847 31.700 0.085 0.000 0.901 26 Q N 0.525 120.326 119.800 0.003 0.000 2.280 26 Q HA 0.181 4.521 4.340 -0.000 0.000 0.244 26 Q C -0.041 175.938 176.000 -0.036 0.000 0.847 26 Q CA 0.354 56.153 55.803 -0.006 0.000 0.945 26 Q CB 0.287 29.025 28.738 0.000 0.000 1.115 26 Q HN 0.231 nan 8.270 nan 0.000 0.513 27 V N 1.427 121.302 119.914 -0.064 0.000 2.680 27 V HA 0.804 4.924 4.120 -0.000 0.000 0.309 27 V C -0.664 175.318 176.094 -0.186 0.000 1.052 27 V CA -0.705 61.542 62.300 -0.089 0.000 0.908 27 V CB 1.669 33.456 31.823 -0.059 0.000 1.001 27 V HN 0.344 nan 8.190 nan 0.000 0.431 28 A N 3.774 126.455 122.820 -0.231 0.000 2.355 28 A HA 0.910 5.230 4.320 -0.000 0.000 0.317 28 A C -1.089 176.362 177.584 -0.222 0.000 1.094 28 A CA -0.567 51.214 52.037 -0.426 0.000 0.764 28 A CB 1.753 20.301 19.000 -0.752 0.000 1.230 28 A HN 0.694 nan 8.150 nan 0.000 0.448 29 V N 3.340 123.135 119.914 -0.198 0.000 2.588 29 V HA 0.420 4.540 4.120 -0.000 0.000 0.304 29 V C -0.546 175.518 176.094 -0.049 0.000 1.042 29 V CA -0.217 62.031 62.300 -0.085 0.000 0.877 29 V CB 1.641 33.434 31.823 -0.049 0.000 0.996 29 V HN 0.760 nan 8.190 nan 0.000 0.425 30 I N 3.726 124.274 120.570 -0.037 0.000 2.330 30 I HA 0.359 4.529 4.170 -0.000 0.000 0.289 30 I C -0.249 175.835 176.117 -0.056 0.000 1.001 30 I CA -0.181 61.109 61.300 -0.017 0.000 1.193 30 I CB 1.225 39.211 38.000 -0.024 0.000 1.345 30 I HN 0.528 nan 8.210 nan 0.000 0.461 31 C N 5.501 124.787 119.300 -0.022 0.000 2.415 31 C HA 0.581 5.041 4.460 -0.000 0.000 0.369 31 C C 1.256 176.237 174.990 -0.014 0.000 1.279 31 C CA -0.455 58.545 59.018 -0.030 0.000 1.886 31 C CB -0.068 27.664 27.740 -0.014 0.000 2.468 31 C HN 0.942 nan 8.230 nan 0.000 0.553 32 G N 2.104 110.891 108.800 -0.021 0.000 2.531 32 G HA2 0.431 4.391 3.960 -0.000 0.000 0.281 32 G HA3 0.431 4.391 3.960 -0.000 0.000 0.281 32 G C -0.261 174.620 174.900 -0.030 0.000 1.382 32 G CA -0.321 44.816 45.100 0.062 0.000 1.045 32 G HN 0.743 nan 8.290 nan 0.000 0.533 33 S N -0.572 115.177 115.700 0.081 0.000 2.544 33 S HA 0.367 4.837 4.470 -0.000 0.000 0.290 33 S C 1.389 175.983 174.600 -0.010 0.000 1.276 33 S CA 0.967 59.166 58.200 -0.003 0.000 1.075 33 S CB 0.450 63.837 63.200 0.313 0.000 0.849 33 S HN 1.945 nan 8.310 nan 0.000 0.494 34 G N 2.538 111.294 108.800 -0.074 0.000 2.155 34 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.257 34 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.257 34 G C 0.337 175.231 174.900 -0.009 0.000 0.983 34 G CA 0.407 45.486 45.100 -0.036 0.000 0.676 34 G HN 0.673 nan 8.290 nan 0.000 0.528 35 L N -0.120 121.090 121.223 -0.022 0.000 2.858 35 L HA 0.346 4.686 4.340 -0.000 0.000 0.251 35 L C 2.453 179.323 176.870 -0.000 0.000 1.149 35 L CA 0.438 55.287 54.840 0.015 0.000 0.955 35 L CB 0.210 42.286 42.059 0.028 0.000 1.289 35 L HN 0.187 nan 8.230 nan 0.000 0.542 36 G N 0.481 109.260 108.800 -0.034 0.000 2.586 36 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.215 36 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.215 36 G C 1.460 176.356 174.900 -0.006 0.000 1.128 36 G CA 0.741 45.824 45.100 -0.029 0.000 0.774 36 G HN 0.468 nan 8.290 nan 0.000 0.543 37 G N 0.812 109.616 108.800 0.006 0.000 2.448 37 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.218 37 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.218 37 G C 1.661 176.576 174.900 0.025 0.000 1.135 37 G CA 0.291 45.400 45.100 0.015 0.000 0.784 37 G HN 0.442 nan 8.290 nan 0.000 0.543 38 L N 0.429 121.674 121.223 0.038 0.000 2.189 38 L HA -0.146 4.194 4.340 -0.000 0.000 0.214 38 L C 2.859 179.746 176.870 0.029 0.000 1.097 38 L CA 0.389 55.258 54.840 0.048 0.000 0.764 38 L CB -0.336 41.762 42.059 0.066 0.000 0.900 38 L HN 0.098 nan 8.230 nan 0.000 0.436 39 V N 0.909 120.833 119.914 0.017 0.000 2.407 39 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 39 V C 2.012 178.112 176.094 0.010 0.000 1.055 39 V CA 1.926 64.232 62.300 0.009 0.000 1.049 39 V CB -0.850 30.975 31.823 0.003 0.000 0.662 39 V HN 0.754 nan 8.190 nan 0.000 0.455 40 N N 0.442 119.149 118.700 0.011 0.000 2.635 40 N HA -0.166 4.574 4.740 -0.000 0.000 0.191 40 N C 1.268 176.784 175.510 0.011 0.000 1.155 40 N CA 1.035 54.090 53.050 0.009 0.000 0.927 40 N CB -0.434 38.057 38.487 0.007 0.000 0.976 40 N HN 0.429 nan 8.380 nan 0.000 0.448 41 K N -0.250 120.158 120.400 0.014 0.000 2.358 41 K HA 0.226 4.546 4.320 -0.000 0.000 0.197 41 K C -0.086 176.521 176.600 0.012 0.000 1.025 41 K CA -0.206 56.089 56.287 0.013 0.000 1.104 41 K CB 0.411 32.922 32.500 0.018 0.000 0.855 41 K HN 0.227 nan 8.250 nan 0.000 0.531 42 L N 2.089 123.320 121.223 0.013 0.000 2.397 42 L HA 0.102 4.442 4.340 -0.000 0.000 0.271 42 L C 0.676 177.555 176.870 0.015 0.000 1.148 42 L CA -0.159 54.690 54.840 0.016 0.000 0.825 42 L CB 0.861 42.932 42.059 0.020 0.000 1.117 42 L HN 0.117 nan 8.230 nan 0.000 0.456 43 T N -0.876 113.688 114.554 0.017 0.000 2.925 43 T HA 0.336 4.686 4.350 -0.000 0.000 0.285 43 T C -0.086 174.626 174.700 0.020 0.000 1.021 43 T CA -0.738 61.371 62.100 0.014 0.000 1.042 43 T CB 1.649 70.523 68.868 0.010 0.000 1.037 43 T HN 0.653 nan 8.240 nan 0.000 0.481 44 Q N -0.566 119.242 119.800 0.014 0.000 2.468 44 Q HA -0.178 4.162 4.340 -0.000 0.000 0.289 44 Q C 0.223 176.240 176.000 0.028 0.000 1.299 44 Q CA 0.399 56.211 55.803 0.015 0.000 0.838 44 Q CB -2.116 26.632 28.738 0.017 0.000 1.195 44 Q HN 1.081 nan 8.270 nan 0.000 0.456 45 A N 0.959 123.795 122.820 0.025 0.000 2.407 45 A HA 0.440 4.760 4.320 -0.000 0.000 0.248 45 A C 0.107 177.701 177.584 0.018 0.000 1.082 45 A CA 0.140 52.201 52.037 0.040 0.000 0.785 45 A CB 0.893 19.909 19.000 0.027 0.000 1.020 45 A HN 0.359 nan 8.150 nan 0.000 0.489 46 Q N 0.633 120.460 119.800 0.044 0.000 2.285 46 Q HA 0.501 4.841 4.340 -0.000 0.000 0.269 46 Q C -1.319 174.641 176.000 -0.066 0.000 1.030 46 Q CA -0.395 55.369 55.803 -0.064 0.000 0.788 46 Q CB 1.867 30.552 28.738 -0.089 0.000 1.266 46 Q HN 0.724 nan 8.270 nan 0.000 0.438 47 T N 3.215 117.633 114.554 -0.226 0.000 2.855 47 T HA 0.652 5.002 4.350 -0.000 0.000 0.281 47 T C -1.189 173.290 174.700 -0.369 0.000 1.007 47 T CA -0.254 61.752 62.100 -0.156 0.000 1.009 47 T CB 0.513 69.336 68.868 -0.074 0.000 0.983 47 T HN 0.348 nan 8.240 nan 0.000 0.455 48 F N 1.147 121.185 119.950 0.147 0.000 2.539 48 F HA 0.321 4.848 4.527 0.000 0.000 0.318 48 F C 0.390 176.227 175.800 0.062 0.000 1.135 48 F CA -1.120 56.967 58.000 0.145 0.000 0.915 48 F CB 1.540 40.681 39.000 0.234 0.000 1.176 48 F HN 0.445 nan 8.300 nan 0.000 0.440 49 D N 2.048 122.571 120.400 0.205 0.000 2.345 49 D HA 0.008 4.648 4.640 -0.000 0.000 0.247 49 D C 0.757 177.146 176.300 0.148 0.000 1.108 49 D CA 0.155 54.202 54.000 0.079 0.000 0.894 49 D CB 1.022 41.861 40.800 0.066 0.000 1.203 49 D HN 0.459 nan 8.370 nan 0.000 0.430 50 Y N 0.990 121.318 120.300 0.046 0.000 2.241 50 Y HA -0.227 4.323 4.550 0.000 0.000 0.286 50 Y C 2.656 178.572 175.900 0.027 0.000 1.166 50 Y CA 0.882 58.988 58.100 0.011 0.000 1.203 50 Y CB -1.079 37.556 38.460 0.291 0.000 0.977 50 Y HN 0.351 nan 8.280 nan 0.000 0.529 51 S N 0.097 115.919 115.700 0.203 0.000 2.507 51 S HA -0.173 4.297 4.470 -0.000 0.000 0.235 51 S C 1.405 176.021 174.600 0.026 0.000 0.988 51 S CA 1.155 59.420 58.200 0.108 0.000 0.944 51 S CB -0.547 62.710 63.200 0.095 0.000 0.762 51 S HN 0.780 nan 8.310 nan 0.000 0.526 52 E N 0.559 120.763 120.200 0.007 0.000 2.476 52 E HA 0.237 4.587 4.350 -0.000 0.000 0.199 52 E C 0.084 176.440 176.600 -0.407 0.000 1.021 52 E CA -0.309 56.050 56.400 -0.068 0.000 0.907 52 E CB -0.107 29.655 29.700 0.103 0.000 0.974 52 E HN 0.545 nan 8.360 nan 0.000 0.489 53 I N 2.986 123.296 120.570 -0.433 0.000 2.312 53 I HA 0.160 4.330 4.170 -0.000 0.000 0.291 53 I C -1.764 174.061 176.117 -0.486 0.000 1.031 53 I CA -2.402 58.431 61.300 -0.779 0.000 1.293 53 I CB 0.938 38.614 38.000 -0.540 0.000 1.403 53 I HN -0.167 nan 8.210 nan 0.000 0.484 54 P HA -0.281 nan 4.420 nan 0.000 0.235 54 P C 0.294 177.498 177.300 -0.161 0.000 0.775 54 P CA 1.835 64.720 63.100 -0.359 0.000 1.099 54 P CB -0.009 31.473 31.700 -0.364 0.000 0.733 55 N N -2.280 116.357 118.700 -0.105 0.000 2.413 55 N HA 0.108 4.848 4.740 -0.000 0.000 0.207 55 N C -0.225 174.979 175.510 -0.509 0.000 1.206 55 N CA -0.246 52.642 53.050 -0.269 0.000 0.832 55 N CB -0.654 37.615 38.487 -0.363 0.000 1.037 55 N HN 0.095 nan 8.380 nan 0.000 0.467 56 F N 1.245 120.998 119.950 -0.328 0.000 2.412 56 F HA 0.304 4.831 4.527 0.000 0.000 0.348 56 F C -1.627 173.971 175.800 -0.336 0.000 1.102 56 F CA -2.098 55.731 58.000 -0.285 0.000 1.196 56 F CB 0.746 39.687 39.000 -0.098 0.000 1.144 56 F HN -0.000 nan 8.300 nan 0.000 0.541 57 P HA 0.274 nan 4.420 nan 0.000 0.289 57 P C -1.561 175.593 177.300 -0.244 0.000 1.299 57 P CA -0.544 62.127 63.100 -0.715 0.000 0.766 57 P CB 0.637 31.262 31.700 -1.792 0.000 1.226 58 E N -0.902 119.300 120.200 0.004 0.000 2.266 58 E HA 0.406 4.756 4.350 -0.000 0.000 0.268 58 E C -0.941 176.068 176.600 0.683 0.000 0.879 58 E CA -0.662 56.035 56.400 0.496 0.000 0.762 58 E CB 1.539 31.434 29.700 0.326 0.000 1.199 58 E HN 0.184 nan 8.360 nan 0.000 0.422 59 S N 0.872 117.015 115.700 0.738 0.000 2.528 59 S HA 0.126 4.596 4.470 -0.000 0.000 0.277 59 S C 0.796 175.601 174.600 0.341 0.000 1.297 59 S CA -0.258 58.253 58.200 0.519 0.000 1.052 59 S CB 0.686 64.113 63.200 0.379 0.000 0.917 59 S HN 0.711 nan 8.310 nan 0.000 0.492 60 T N -1.265 113.456 114.554 0.278 0.000 3.043 60 T HA 0.233 4.583 4.350 -0.000 0.000 0.272 60 T C 0.230 175.023 174.700 0.155 0.000 0.990 60 T CA -0.163 62.046 62.100 0.182 0.000 0.897 60 T CB -0.043 68.899 68.868 0.123 0.000 1.111 60 T HN 0.287 nan 8.240 nan 0.000 0.529 61 V N 3.609 123.625 119.914 0.170 0.000 2.509 61 V HA 0.398 4.518 4.120 -0.000 0.000 0.284 61 V C -2.385 173.901 176.094 0.319 0.000 1.047 61 V CA -2.143 60.258 62.300 0.167 0.000 0.952 61 V CB 1.238 33.072 31.823 0.018 0.000 0.988 61 V HN 0.196 nan 8.190 nan 0.000 0.469 62 P HA 0.307 nan 4.420 nan 0.000 0.267 62 P C 0.781 178.337 177.300 0.426 0.000 1.205 62 P CA 1.016 64.304 63.100 0.313 0.000 0.765 62 P CB 0.735 32.611 31.700 0.294 0.000 0.828 63 G N 2.060 110.995 108.800 0.224 0.000 2.179 63 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.220 63 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.220 63 G C -0.235 174.555 174.900 -0.184 0.000 0.990 63 G CA -0.383 44.743 45.100 0.042 0.000 0.646 63 G HN 0.650 nan 8.290 nan 0.000 0.517 64 H N -0.263 118.886 119.070 0.131 0.000 2.791 64 H HA 0.667 5.223 4.556 -0.000 0.000 0.272 64 H C 1.179 176.539 175.328 0.054 0.000 1.188 64 H CA 0.319 56.430 56.048 0.105 0.000 1.436 64 H CB 1.171 31.032 29.762 0.164 0.000 1.467 64 H HN 0.304 nan 8.280 nan 0.000 0.500 65 A N 2.799 125.650 122.820 0.051 0.000 1.948 65 A HA 0.069 4.389 4.320 -0.000 0.000 0.220 65 A C 1.915 179.447 177.584 -0.087 0.000 1.177 65 A CA 1.255 53.286 52.037 -0.010 0.000 0.636 65 A CB -0.726 18.247 19.000 -0.046 0.000 0.815 65 A HN 1.111 nan 8.150 nan 0.000 0.449 66 G N -1.176 107.494 108.800 -0.217 0.000 2.370 66 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.268 66 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.268 66 G C -0.161 174.041 174.900 -1.162 0.000 1.122 66 G CA 0.185 44.882 45.100 -0.672 0.000 0.963 66 G HN 0.730 nan 8.290 nan 0.000 0.500 67 R N -0.735 119.209 120.500 -0.926 0.000 2.673 67 R HA 0.617 4.957 4.340 -0.000 0.000 0.281 67 R C -0.498 175.743 176.300 -0.098 0.000 0.991 67 R CA -0.997 54.828 56.100 -0.458 0.000 0.896 67 R CB 2.012 32.211 30.300 -0.169 0.000 1.201 67 R HN 0.178 nan 8.270 nan 0.000 0.457 68 L N 3.484 124.813 121.223 0.177 0.000 2.265 68 L HA 0.473 4.813 4.340 -0.000 0.000 0.289 68 L C -0.988 176.009 176.870 0.213 0.000 1.033 68 L CA -0.786 54.222 54.840 0.280 0.000 0.814 68 L CB 1.617 43.864 42.059 0.313 0.000 1.203 68 L HN 0.370 nan 8.230 nan 0.000 0.423 69 V N 4.867 124.822 119.914 0.068 0.000 2.444 69 V HA 0.405 4.525 4.120 -0.000 0.000 0.294 69 V C -0.370 175.723 176.094 -0.002 0.000 1.022 69 V CA -0.577 61.773 62.300 0.084 0.000 0.850 69 V CB 1.634 33.480 31.823 0.038 0.000 0.992 69 V HN 0.403 nan 8.190 nan 0.000 0.426 70 F N 2.461 122.468 119.950 0.095 0.000 2.397 70 F HA 0.910 5.437 4.527 -0.000 0.000 0.331 70 F C 0.915 176.735 175.800 0.033 0.000 1.090 70 F CA 0.127 58.172 58.000 0.074 0.000 1.065 70 F CB 2.079 41.151 39.000 0.120 0.000 1.184 70 F HN 0.720 nan 8.300 nan 0.000 0.499 71 G N 1.497 110.410 108.800 0.189 0.000 2.342 71 G HA2 0.485 4.445 3.960 -0.000 0.000 0.297 71 G HA3 0.485 4.445 3.960 -0.000 0.000 0.297 71 G C -2.083 172.858 174.900 0.068 0.000 1.313 71 G CA -0.898 44.265 45.100 0.105 0.000 0.830 71 G HN 0.491 nan 8.290 nan 0.000 0.506 72 I N 0.622 121.218 120.570 0.043 0.000 2.362 72 I HA 0.450 4.620 4.170 -0.000 0.000 0.289 72 I C -0.857 175.269 176.117 0.015 0.000 0.994 72 I CA -0.707 60.609 61.300 0.027 0.000 1.158 72 I CB 1.758 39.772 38.000 0.023 0.000 1.315 72 I HN 0.324 nan 8.210 nan 0.000 0.451 73 L N 7.861 129.088 121.223 0.007 0.000 2.316 73 L HA 0.482 4.822 4.340 -0.000 0.000 0.280 73 L C 0.285 177.152 176.870 -0.005 0.000 1.006 73 L CA -0.101 54.739 54.840 0.002 0.000 0.836 73 L CB 0.711 42.770 42.059 -0.001 0.000 1.221 73 L HN 0.616 nan 8.230 nan 0.000 0.418 74 N N 4.212 122.910 118.700 -0.004 0.000 2.714 74 N HA -0.201 4.539 4.740 -0.000 0.000 0.252 74 N C 0.989 176.493 175.510 -0.010 0.000 1.014 74 N CA 1.612 54.657 53.050 -0.009 0.000 0.735 74 N CB -0.932 37.545 38.487 -0.016 0.000 0.924 74 N HN 1.303 nan 8.380 nan 0.000 0.540 75 G N -1.474 107.323 108.800 -0.005 0.000 2.304 75 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.252 75 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.252 75 G C 0.114 175.012 174.900 -0.003 0.000 1.014 75 G CA 0.547 45.645 45.100 -0.004 0.000 0.619 75 G HN 0.507 nan 8.290 nan 0.000 0.525 76 R N 1.020 121.516 120.500 -0.007 0.000 2.349 76 R HA 0.678 5.018 4.340 -0.000 0.000 0.299 76 R C 0.427 176.728 176.300 0.002 0.000 1.027 76 R CA 0.260 56.356 56.100 -0.007 0.000 0.958 76 R CB 1.209 31.499 30.300 -0.018 0.000 1.047 76 R HN 0.644 nan 8.270 nan 0.000 0.468 77 A N 2.809 125.636 122.820 0.011 0.000 2.354 77 A HA 0.430 4.750 4.320 -0.000 0.000 0.281 77 A C 0.391 177.985 177.584 0.017 0.000 1.174 77 A CA -0.501 51.554 52.037 0.030 0.000 0.828 77 A CB -0.122 18.906 19.000 0.046 0.000 1.099 77 A HN 0.929 nan 8.150 nan 0.000 0.516 78 C N 0.838 120.145 119.300 0.011 0.000 3.285 78 C HA 0.877 5.337 4.460 -0.000 0.000 0.320 78 C C -0.532 174.389 174.990 -0.114 0.000 1.411 78 C CA -0.741 58.243 59.018 -0.057 0.000 1.429 78 C CB 0.959 28.653 27.740 -0.076 0.000 1.812 78 C HN 1.182 nan 8.230 nan 0.000 0.454 79 V N 1.923 121.660 119.914 -0.296 0.000 2.656 79 V HA 0.750 4.870 4.120 -0.000 0.000 0.307 79 V C -0.804 175.046 176.094 -0.408 0.000 1.051 79 V CA -0.499 61.479 62.300 -0.538 0.000 0.893 79 V CB 1.873 33.123 31.823 -0.955 0.000 0.999 79 V HN 0.997 nan 8.190 nan 0.000 0.426 80 M N 6.747 126.186 119.600 -0.268 0.000 2.395 80 M HA 0.550 5.030 4.480 -0.000 0.000 0.307 80 M C -0.829 175.477 176.300 0.010 0.000 1.091 80 M CA -0.449 54.782 55.300 -0.116 0.000 0.919 80 M CB 2.396 34.961 32.600 -0.059 0.000 1.662 80 M HN 0.472 nan 8.290 nan 0.000 0.440 81 M N 2.628 122.285 119.600 0.094 0.000 2.094 81 M HA 0.200 4.680 4.480 -0.000 0.000 0.348 81 M C -0.088 176.295 176.300 0.139 0.000 1.267 81 M CA -0.065 55.374 55.300 0.232 0.000 1.125 81 M CB 0.755 33.496 32.600 0.236 0.000 1.527 81 M HN 0.588 nan 8.290 nan 0.000 0.447 82 Q N 3.472 123.335 119.800 0.104 0.000 2.678 82 Q HA 0.420 4.760 4.340 -0.000 0.000 0.222 82 Q C -0.293 175.725 176.000 0.030 0.000 1.281 82 Q CA -0.134 55.683 55.803 0.022 0.000 0.994 82 Q CB 0.279 29.003 28.738 -0.025 0.000 1.452 82 Q HN 0.939 nan 8.270 nan 0.000 0.570 83 G N 2.429 111.282 108.800 0.088 0.000 2.742 83 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.686 83 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.686 83 G C -1.062 173.932 174.900 0.156 0.000 1.220 83 G CA -0.557 44.679 45.100 0.228 0.000 0.783 83 G HN 0.684 nan 8.290 nan 0.000 0.646 84 R N -0.312 120.259 120.500 0.118 0.000 3.018 84 R HA 0.934 5.274 4.340 -0.000 0.000 0.243 84 R C -0.862 174.993 176.300 -0.743 0.000 1.315 84 R CA -1.103 54.705 56.100 -0.488 0.000 1.039 84 R CB 0.864 30.948 30.300 -0.360 0.000 1.315 84 R HN 0.435 nan 8.270 nan 0.000 0.492 85 F N -0.555 119.182 119.950 -0.355 0.000 2.458 85 F HA 0.508 5.035 4.527 -0.000 0.000 0.330 85 F C -0.171 175.286 175.800 -0.572 0.000 1.082 85 F CA -0.768 57.014 58.000 -0.363 0.000 0.995 85 F CB 1.525 40.256 39.000 -0.449 0.000 1.170 85 F HN 0.475 nan 8.300 nan 0.000 0.478 86 H N 0.914 119.948 119.070 -0.061 0.000 2.821 86 H HA 0.337 4.893 4.556 -0.000 0.000 0.373 86 H C 0.805 175.977 175.328 -0.261 0.000 1.165 86 H CA -0.956 54.905 56.048 -0.311 0.000 1.154 86 H CB 1.857 31.008 29.762 -1.019 0.000 1.765 86 H HN 0.728 nan 8.280 nan 0.000 0.549 87 M N 1.321 120.886 119.600 -0.059 0.000 2.213 87 M HA -0.145 4.335 4.480 -0.000 0.000 0.263 87 M C 0.989 177.200 176.300 -0.148 0.000 1.062 87 M CA 1.678 56.889 55.300 -0.148 0.000 1.105 87 M CB -0.092 32.372 32.600 -0.227 0.000 1.385 87 M HN 0.799 nan 8.290 nan 0.000 0.417 88 Y N 0.003 120.303 120.300 0.000 0.000 2.574 88 Y HA 0.066 4.616 4.550 -0.000 0.000 0.294 88 Y C 1.348 177.189 175.900 -0.099 0.000 1.142 88 Y CA 0.941 58.997 58.100 -0.073 0.000 1.314 88 Y CB -1.422 36.977 38.460 -0.102 0.000 0.991 88 Y HN 0.410 nan 8.280 nan 0.000 0.555 89 E N 0.250 120.353 120.200 -0.161 0.000 2.435 89 E HA 0.178 4.528 4.350 -0.000 0.000 0.195 89 E C 1.538 177.954 176.600 -0.307 0.000 1.029 89 E CA 0.546 56.858 56.400 -0.148 0.000 0.865 89 E CB -0.074 29.541 29.700 -0.142 0.000 0.833 89 E HN 0.723 nan 8.360 nan 0.000 0.510 90 G N 0.360 108.986 108.800 -0.291 0.000 2.175 90 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.182 90 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.182 90 G C -0.419 174.242 174.900 -0.398 0.000 1.003 90 G CA -0.541 44.362 45.100 -0.330 0.000 0.666 90 G HN 0.112 nan 8.290 nan 0.000 0.506 91 Y N 1.168 121.306 120.300 -0.269 0.000 2.304 91 Y HA 0.533 5.083 4.550 -0.000 0.000 0.328 91 Y C -1.746 173.882 175.900 -0.454 0.000 1.123 91 Y CA -2.299 55.579 58.100 -0.370 0.000 1.218 91 Y CB 0.989 39.246 38.460 -0.338 0.000 1.207 91 Y HN -0.008 nan 8.280 nan 0.000 0.495 92 P HA 0.100 nan 4.420 nan 0.000 0.276 92 P C 0.252 177.283 177.300 -0.448 0.000 1.244 92 P CA -0.273 62.497 63.100 -0.550 0.000 0.801 92 P CB 0.634 31.789 31.700 -0.909 0.000 1.006 93 F N 0.498 120.332 119.950 -0.195 0.000 2.269 93 F HA -0.110 4.417 4.527 -0.000 0.000 0.301 93 F C 1.948 177.718 175.800 -0.048 0.000 1.082 93 F CA 0.741 58.682 58.000 -0.097 0.000 1.360 93 F CB -1.053 37.942 39.000 -0.009 0.000 1.041 93 F HN 0.538 nan 8.300 nan 0.000 0.512 94 W N -0.065 121.338 121.300 0.172 0.000 2.699 94 W HA 0.041 4.701 4.660 0.000 0.000 0.249 94 W C 1.443 178.068 176.519 0.177 0.000 1.280 94 W CA 0.416 57.854 57.345 0.154 0.000 1.345 94 W CB -0.951 28.590 29.460 0.135 0.000 1.128 94 W HN 0.080 nan 8.180 nan 0.000 0.642 95 K N 0.830 121.028 120.400 -0.337 0.000 2.168 95 K HA -0.013 4.307 4.320 -0.000 0.000 0.201 95 K C 2.145 178.523 176.600 -0.370 0.000 1.049 95 K CA 0.733 56.782 56.287 -0.397 0.000 0.974 95 K CB -0.051 31.984 32.500 -0.775 0.000 0.792 95 K HN -0.102 nan 8.250 nan 0.000 0.463 96 V N 1.756 121.515 119.914 -0.258 0.000 2.332 96 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 96 V C 2.142 178.229 176.094 -0.012 0.000 1.055 96 V CA 2.416 64.662 62.300 -0.090 0.000 1.038 96 V CB -0.771 31.109 31.823 0.094 0.000 0.651 96 V HN 0.528 nan 8.190 nan 0.000 0.450 97 T N -3.320 111.226 114.554 -0.015 0.000 3.144 97 T HA 0.046 4.396 4.350 -0.000 0.000 0.249 97 T C 1.448 176.084 174.700 -0.108 0.000 1.089 97 T CA 0.038 62.099 62.100 -0.066 0.000 0.989 97 T CB -0.406 68.426 68.868 -0.060 0.000 0.992 97 T HN 0.326 nan 8.240 nan 0.000 0.540 98 F N 3.781 123.570 119.950 -0.267 0.000 2.091 98 F HA 0.043 4.570 4.527 -0.000 0.000 0.299 98 F C -1.099 174.393 175.800 -0.512 0.000 1.103 98 F CA 0.843 58.608 58.000 -0.392 0.000 1.228 98 F CB -1.141 37.433 39.000 -0.709 0.000 0.984 98 F HN 0.182 nan 8.300 nan 0.000 0.477 99 P HA -0.160 nan 4.420 nan 0.000 0.218 99 P C 2.036 178.586 177.300 -1.249 0.000 1.148 99 P CA 1.750 64.219 63.100 -1.052 0.000 0.822 99 P CB -0.087 31.145 31.700 -0.781 0.000 0.784 100 V N -0.104 119.366 119.914 -0.740 0.000 2.343 100 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 100 V C 2.397 178.229 176.094 -0.438 0.000 1.051 100 V CA 1.841 63.863 62.300 -0.464 0.000 1.036 100 V CB -0.981 30.691 31.823 -0.252 0.000 0.654 100 V HN 0.091 nan 8.190 nan 0.000 0.451 101 R N -0.551 119.592 120.500 -0.595 0.000 2.115 101 R HA -0.051 4.289 4.340 -0.000 0.000 0.226 101 R C 2.194 178.217 176.300 -0.461 0.000 1.100 101 R CA 0.966 56.626 56.100 -0.733 0.000 0.980 101 R CB -0.336 29.100 30.300 -1.439 0.000 0.875 101 R HN 0.412 nan 8.270 nan 0.000 0.445 102 V N 0.553 120.155 119.914 -0.521 0.000 2.427 102 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 102 V C 1.903 177.982 176.094 -0.025 0.000 1.051 102 V CA 1.533 63.647 62.300 -0.311 0.000 1.048 102 V CB -0.503 31.045 31.823 -0.459 0.000 0.666 102 V HN 0.129 nan 8.190 nan 0.000 0.456 103 F N 0.932 120.821 119.950 -0.102 0.000 2.095 103 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 103 F C 2.587 178.375 175.800 -0.020 0.000 1.104 103 F CA 1.831 59.808 58.000 -0.039 0.000 1.232 103 F CB -1.148 37.816 39.000 -0.060 0.000 0.987 103 F HN 0.109 nan 8.300 nan 0.000 0.475 104 R N 0.899 121.486 120.500 0.145 0.000 2.103 104 R HA -0.154 4.186 4.340 -0.000 0.000 0.242 104 R C 1.943 178.313 176.300 0.117 0.000 1.142 104 R CA 1.501 57.664 56.100 0.105 0.000 0.960 104 R CB -0.929 29.414 30.300 0.072 0.000 0.858 104 R HN 0.364 nan 8.270 nan 0.000 0.439 105 L N 0.101 121.389 121.223 0.108 0.000 2.465 105 L HA -0.005 4.335 4.340 -0.000 0.000 0.224 105 L C 1.829 178.761 176.870 0.104 0.000 1.145 105 L CA 0.392 55.287 54.840 0.093 0.000 0.834 105 L CB -0.153 41.933 42.059 0.046 0.000 0.944 105 L HN 0.241 nan 8.230 nan 0.000 0.451 106 L N -0.624 120.684 121.223 0.141 0.000 2.341 106 L HA 0.107 4.447 4.340 -0.000 0.000 0.214 106 L C 1.466 178.407 176.870 0.119 0.000 1.115 106 L CA 0.824 55.759 54.840 0.158 0.000 0.820 106 L CB -0.165 42.038 42.059 0.239 0.000 0.944 106 L HN 0.483 nan 8.230 nan 0.000 0.452 107 G N -0.342 108.519 108.800 0.102 0.000 2.154 107 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.186 107 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.186 107 G C 0.138 175.074 174.900 0.060 0.000 1.000 107 G CA -0.196 44.948 45.100 0.074 0.000 0.664 107 G HN 0.021 nan 8.290 nan 0.000 0.513 108 V N 0.503 120.457 119.914 0.067 0.000 2.740 108 V HA 0.326 4.446 4.120 -0.000 0.000 0.303 108 V C 1.287 177.401 176.094 0.032 0.000 1.054 108 V CA 1.218 63.535 62.300 0.029 0.000 1.106 108 V CB 1.457 33.282 31.823 0.003 0.000 0.957 108 V HN 0.491 nan 8.190 nan 0.000 0.486 109 E N 0.951 121.159 120.200 0.013 0.000 2.474 109 E HA 0.144 4.494 4.350 -0.000 0.000 0.215 109 E C -0.060 176.548 176.600 0.012 0.000 0.867 109 E CA 0.175 56.584 56.400 0.016 0.000 1.135 109 E CB 1.000 30.708 29.700 0.013 0.000 1.147 109 E HN 0.722 nan 8.360 nan 0.000 0.534 110 T N 1.389 115.945 114.554 0.003 0.000 2.841 110 T HA 0.511 4.861 4.350 -0.000 0.000 0.283 110 T C -1.251 173.451 174.700 0.004 0.000 1.000 110 T CA -0.574 61.533 62.100 0.011 0.000 0.977 110 T CB 2.018 70.892 68.868 0.009 0.000 0.979 110 T HN -0.076 nan 8.240 nan 0.000 0.446 111 L N 4.313 125.554 121.223 0.030 0.000 2.349 111 L HA 0.807 5.147 4.340 -0.000 0.000 0.278 111 L C -0.753 176.153 176.870 0.060 0.000 0.996 111 L CA -0.820 54.035 54.840 0.025 0.000 0.825 111 L CB 1.530 43.611 42.059 0.036 0.000 1.243 111 L HN 0.527 nan 8.230 nan 0.000 0.412 112 V N 6.060 126.005 119.914 0.051 0.000 2.417 112 V HA 0.847 4.967 4.120 -0.000 0.000 0.291 112 V C -0.818 175.234 176.094 -0.070 0.000 1.024 112 V CA -0.299 62.050 62.300 0.082 0.000 0.861 112 V CB 1.763 33.736 31.823 0.250 0.000 0.985 112 V HN 0.734 nan 8.190 nan 0.000 0.436 113 V N 3.252 123.057 119.914 -0.182 0.000 2.581 113 V HA 0.974 5.094 4.120 -0.000 0.000 0.303 113 V C 0.133 175.930 176.094 -0.495 0.000 1.041 113 V CA 0.258 62.406 62.300 -0.253 0.000 0.907 113 V CB 1.192 32.904 31.823 -0.185 0.000 0.994 113 V HN 1.249 nan 8.190 nan 0.000 0.442 114 T N 1.083 115.359 114.554 -0.464 0.000 2.906 114 T HA 0.873 5.223 4.350 -0.000 0.000 0.295 114 T C -0.762 173.748 174.700 -0.316 0.000 1.075 114 T CA -0.445 61.279 62.100 -0.627 0.000 1.005 114 T CB 2.077 70.570 68.868 -0.624 0.000 1.136 114 T HN 1.508 nan 8.240 nan 0.000 0.498 115 N N -0.565 117.996 118.700 -0.232 0.000 3.185 115 N HA 0.580 5.320 4.740 -0.000 0.000 0.238 115 N C -1.737 173.802 175.510 0.049 0.000 1.451 115 N CA -0.948 52.074 53.050 -0.048 0.000 0.888 115 N CB 1.082 39.528 38.487 -0.068 0.000 1.413 115 N HN 1.022 nan 8.380 nan 0.000 0.511 116 A N -0.330 122.578 122.820 0.147 0.000 2.292 116 A HA 0.931 5.251 4.320 -0.000 0.000 0.319 116 A C -0.494 177.227 177.584 0.229 0.000 1.206 116 A CA -0.095 52.045 52.037 0.173 0.000 0.835 116 A CB 0.282 19.397 19.000 0.191 0.000 1.164 116 A HN 1.158 nan 8.150 nan 0.000 0.505 117 A N 1.462 124.412 122.820 0.217 0.000 2.515 117 A HA 0.838 5.158 4.320 -0.000 0.000 0.296 117 A C 0.155 177.854 177.584 0.192 0.000 1.094 117 A CA -0.118 52.071 52.037 0.252 0.000 0.718 117 A CB 1.296 20.500 19.000 0.339 0.000 1.307 117 A HN 1.784 nan 8.150 nan 0.000 0.408 118 G N -0.105 108.798 108.800 0.172 0.000 2.372 118 G HA2 0.515 4.475 3.960 -0.000 0.000 0.283 118 G HA3 0.515 4.475 3.960 -0.000 0.000 0.283 118 G C 0.316 175.298 174.900 0.136 0.000 1.177 118 G CA 0.196 45.373 45.100 0.128 0.000 0.842 118 G HN 1.221 nan 8.290 nan 0.000 0.503 119 G N 0.775 109.663 108.800 0.147 0.000 2.349 119 G HA2 0.413 4.373 3.960 -0.000 0.000 0.281 119 G HA3 0.413 4.373 3.960 -0.000 0.000 0.281 119 G C 0.734 175.673 174.900 0.064 0.000 1.182 119 G CA -0.524 44.699 45.100 0.204 0.000 0.899 119 G HN 0.531 nan 8.290 nan 0.000 0.455 120 L N 2.186 123.399 121.223 -0.018 0.000 2.316 120 L HA 0.157 4.497 4.340 -0.000 0.000 0.207 120 L C 1.336 178.090 176.870 -0.194 0.000 1.070 120 L CA -0.214 54.575 54.840 -0.085 0.000 0.820 120 L CB -0.053 41.960 42.059 -0.078 0.000 0.992 120 L HN 0.424 nan 8.230 nan 0.000 0.466 121 N N 2.057 120.498 118.700 -0.433 0.000 2.438 121 N HA -0.000 4.740 4.740 -0.000 0.000 0.267 121 N C -1.659 173.609 175.510 -0.403 0.000 1.222 121 N CA -1.212 51.466 53.050 -0.621 0.000 0.930 121 N CB 1.347 38.988 38.487 -1.410 0.000 1.083 121 N HN -0.019 nan 8.380 nan 0.000 0.476 122 P HA -0.123 nan 4.420 nan 0.000 0.219 122 P C 0.287 177.570 177.300 -0.028 0.000 1.146 122 P CA 1.078 64.127 63.100 -0.086 0.000 0.808 122 P CB 0.421 32.083 31.700 -0.063 0.000 0.779 123 N N -1.005 117.669 118.700 -0.044 0.000 2.515 123 N HA -0.005 4.735 4.740 -0.000 0.000 0.185 123 N C 0.430 176.113 175.510 0.287 0.000 1.109 123 N CA 0.479 53.583 53.050 0.090 0.000 0.903 123 N CB -0.438 38.105 38.487 0.094 0.000 0.969 123 N HN 0.131 nan 8.380 nan 0.000 0.450 124 F N 1.548 121.498 119.950 -0.001 0.000 2.389 124 F HA 0.305 4.832 4.527 -0.000 0.000 0.337 124 F C 1.027 176.828 175.800 0.000 0.000 1.112 124 F CA -0.759 57.239 58.000 -0.002 0.000 1.192 124 F CB 0.545 39.545 39.000 0.000 0.000 1.185 124 F HN -0.202 nan 8.300 nan 0.000 0.552 125 E N 0.954 121.247 120.200 0.155 0.000 2.277 125 E HA 0.352 4.702 4.350 -0.000 0.000 0.266 125 E C -0.973 175.655 176.600 0.047 0.000 0.901 125 E CA -0.951 55.498 56.400 0.082 0.000 0.782 125 E CB 2.659 32.389 29.700 0.051 0.000 1.228 125 E HN 0.161 nan 8.360 nan 0.000 0.424 126 V N 1.374 121.312 119.914 0.040 0.000 2.599 126 V HA 0.275 4.395 4.120 -0.000 0.000 0.300 126 V C 1.441 177.542 176.094 0.012 0.000 1.034 126 V CA 1.731 64.047 62.300 0.027 0.000 1.115 126 V CB 0.245 32.081 31.823 0.021 0.000 0.934 126 V HN 1.031 nan 8.190 nan 0.000 0.485 127 G N 3.461 112.265 108.800 0.005 0.000 2.218 127 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 127 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 127 G C 0.006 174.891 174.900 -0.026 0.000 0.994 127 G CA -0.036 45.066 45.100 0.003 0.000 0.637 127 G HN 0.645 nan 8.290 nan 0.000 0.505 128 D N 0.434 120.788 120.400 -0.076 0.000 2.400 128 D HA 0.462 5.102 4.640 -0.000 0.000 0.238 128 D C 0.739 176.904 176.300 -0.225 0.000 1.157 128 D CA 0.420 54.309 54.000 -0.185 0.000 0.889 128 D CB 0.761 41.370 40.800 -0.319 0.000 1.199 128 D HN 0.335 nan 8.370 nan 0.000 0.436 129 I N 1.984 122.345 120.570 -0.349 0.000 2.406 129 I HA 0.263 4.433 4.170 -0.000 0.000 0.290 129 I C -0.041 175.804 176.117 -0.453 0.000 0.999 129 I CA -0.506 60.577 61.300 -0.361 0.000 1.124 129 I CB 1.603 39.278 38.000 -0.542 0.000 1.289 129 I HN 0.089 nan 8.210 nan 0.000 0.441 130 M N 7.598 127.025 119.600 -0.287 0.000 2.125 130 M HA 0.472 4.952 4.480 -0.000 0.000 0.321 130 M C -1.425 174.810 176.300 -0.109 0.000 0.983 130 M CA -0.683 54.458 55.300 -0.265 0.000 0.934 130 M CB 1.355 33.816 32.600 -0.231 0.000 1.542 130 M HN 0.471 nan 8.290 nan 0.000 0.424 131 L N 5.741 126.892 121.223 -0.121 0.000 2.416 131 L HA 0.274 4.614 4.340 -0.000 0.000 0.272 131 L C -0.246 176.576 176.870 -0.079 0.000 1.161 131 L CA -0.140 54.673 54.840 -0.045 0.000 0.845 131 L CB 0.641 42.709 42.059 0.016 0.000 1.119 131 L HN 0.705 nan 8.230 nan 0.000 0.464 132 I N 4.313 124.765 120.570 -0.197 0.000 2.322 132 I HA 0.073 4.243 4.170 -0.000 0.000 0.292 132 I C 1.318 177.156 176.117 -0.465 0.000 1.060 132 I CA -0.022 61.057 61.300 -0.367 0.000 1.309 132 I CB 0.685 38.317 38.000 -0.613 0.000 1.415 132 I HN 0.697 nan 8.210 nan 0.000 0.492 133 R N 2.870 123.214 120.500 -0.261 0.000 2.290 133 R HA 0.321 4.661 4.340 -0.000 0.000 0.197 133 R C -0.188 176.041 176.300 -0.119 0.000 0.913 133 R CA -0.024 56.004 56.100 -0.120 0.000 1.040 133 R CB 0.375 30.688 30.300 0.022 0.000 0.992 133 R HN 0.492 nan 8.270 nan 0.000 0.500 134 D N -0.185 120.065 120.400 -0.249 0.000 2.710 134 D HA 0.162 4.802 4.640 -0.000 0.000 0.276 134 D C -1.604 174.685 176.300 -0.018 0.000 1.267 134 D CA -0.611 53.347 54.000 -0.070 0.000 0.772 134 D CB 1.404 42.209 40.800 0.008 0.000 1.299 134 D HN 0.307 nan 8.370 nan 0.000 0.421 135 H N -0.635 118.538 119.070 0.172 0.000 2.946 135 H HA 0.691 5.247 4.556 -0.000 0.000 0.365 135 H C -0.893 174.490 175.328 0.092 0.000 1.197 135 H CA -1.002 55.143 56.048 0.162 0.000 1.131 135 H CB 1.499 31.426 29.762 0.275 0.000 1.849 135 H HN 0.242 nan 8.280 nan 0.000 0.555 136 I N 2.322 123.050 120.570 0.263 0.000 2.410 136 I HA 0.079 4.249 4.170 -0.000 0.000 0.286 136 I C -0.383 175.685 176.117 -0.083 0.000 1.009 136 I CA -0.676 60.670 61.300 0.076 0.000 1.111 136 I CB 1.523 39.518 38.000 -0.010 0.000 1.262 136 I HN 0.497 nan 8.210 nan 0.000 0.443 137 N N 7.080 125.661 118.700 -0.199 0.000 2.767 137 N HA 0.297 5.037 4.740 -0.000 0.000 0.238 137 N C 0.728 175.886 175.510 -0.587 0.000 1.083 137 N CA -0.148 52.712 53.050 -0.318 0.000 0.964 137 N CB 0.601 38.963 38.487 -0.208 0.000 1.252 137 N HN 0.596 nan 8.380 nan 0.000 0.512 138 L N 3.135 124.086 121.223 -0.454 0.000 1.989 138 L HA -0.056 4.284 4.340 -0.000 0.000 0.211 138 L C -0.575 176.217 176.870 -0.130 0.000 1.071 138 L CA 1.309 55.923 54.840 -0.375 0.000 0.749 138 L CB -1.327 40.641 42.059 -0.150 0.000 0.890 138 L HN 0.392 nan 8.230 nan 0.000 0.431 139 P HA -0.152 nan 4.420 nan 0.000 0.216 139 P C 1.554 178.937 177.300 0.138 0.000 1.150 139 P CA 1.738 64.912 63.100 0.124 0.000 0.837 139 P CB -0.203 31.668 31.700 0.286 0.000 0.786 140 G N -1.241 107.592 108.800 0.055 0.000 2.432 140 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.219 140 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.219 140 G C 1.165 176.223 174.900 0.263 0.000 1.135 140 G CA 0.280 45.448 45.100 0.114 0.000 0.767 140 G HN 0.121 nan 8.290 nan 0.000 0.550 141 F N 2.197 122.193 119.950 0.076 0.000 2.250 141 F HA -0.065 4.462 4.527 0.000 0.000 0.301 141 F C 2.871 178.708 175.800 0.062 0.000 1.077 141 F CA 0.955 58.994 58.000 0.065 0.000 1.348 141 F CB -0.642 38.392 39.000 0.057 0.000 1.040 141 F HN 0.291 nan 8.300 nan 0.000 0.509 142 S N -1.467 114.388 115.700 0.257 0.000 2.556 142 S HA 0.438 4.908 4.470 -0.000 0.000 0.216 142 S C 1.649 176.330 174.600 0.135 0.000 0.970 142 S CA 0.371 58.669 58.200 0.163 0.000 0.912 142 S CB 0.176 63.456 63.200 0.132 0.000 0.790 142 S HN 0.529 nan 8.310 nan 0.000 0.504 143 G N 0.856 109.749 108.800 0.154 0.000 2.194 143 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.236 143 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.236 143 G C -0.145 174.843 174.900 0.148 0.000 0.987 143 G CA 0.017 45.197 45.100 0.133 0.000 0.635 143 G HN 0.587 nan 8.290 nan 0.000 0.520 144 E N 1.381 121.688 120.200 0.177 0.000 2.003 144 E HA 0.499 4.849 4.350 -0.000 0.000 0.279 144 E C -0.073 176.745 176.600 0.363 0.000 1.132 144 E CA -0.330 56.216 56.400 0.243 0.000 0.888 144 E CB -0.066 29.764 29.700 0.218 0.000 1.056 144 E HN 0.334 nan 8.360 nan 0.000 0.399 145 N N 4.870 123.760 118.700 0.317 0.000 2.324 145 N HA 0.233 4.973 4.740 -0.000 0.000 0.285 145 N C -2.345 173.296 175.510 0.219 0.000 1.076 145 N CA -1.705 51.466 53.050 0.203 0.000 0.864 145 N CB 2.054 40.605 38.487 0.108 0.000 1.632 145 N HN 0.162 nan 8.380 nan 0.000 0.478 146 P HA -0.020 nan 4.420 nan 0.000 0.225 146 P C 0.965 178.319 177.300 0.090 0.000 1.148 146 P CA 0.801 64.003 63.100 0.170 0.000 0.779 146 P CB 0.595 32.316 31.700 0.036 0.000 0.780 147 L N -1.327 119.896 121.223 -0.001 0.000 2.607 147 L HA 0.197 4.537 4.340 -0.000 0.000 0.228 147 L C 1.582 178.432 176.870 -0.034 0.000 1.123 147 L CA -0.417 54.370 54.840 -0.088 0.000 0.890 147 L CB -0.266 41.669 42.059 -0.206 0.000 1.103 147 L HN -0.104 nan 8.230 nan 0.000 0.468 148 R N 1.315 121.838 120.500 0.039 0.000 2.489 148 R HA 0.390 4.730 4.340 -0.000 0.000 0.287 148 R C 0.276 176.583 176.300 0.012 0.000 1.053 148 R CA 0.994 57.119 56.100 0.041 0.000 1.036 148 R CB 0.381 30.732 30.300 0.086 0.000 0.966 148 R HN 0.218 nan 8.270 nan 0.000 0.432 149 G N 4.114 112.908 108.800 -0.009 0.000 2.434 149 G HA2 -0.150 3.809 3.960 -0.000 0.000 0.671 149 G HA3 -0.150 3.809 3.960 -0.000 0.000 0.671 149 G C -2.686 172.192 174.900 -0.037 0.000 1.280 149 G CA -0.769 44.313 45.100 -0.029 0.000 0.975 149 G HN 0.605 nan 8.290 nan 0.000 0.510 150 P HA 0.227 nan 4.420 nan 0.000 0.265 150 P C -0.234 177.057 177.300 -0.016 0.000 1.193 150 P CA -0.040 63.043 63.100 -0.029 0.000 0.765 150 P CB 0.605 32.292 31.700 -0.021 0.000 0.823 151 N N 1.911 120.597 118.700 -0.023 0.000 2.514 151 N HA 0.070 4.810 4.740 -0.000 0.000 0.277 151 N C -0.339 175.212 175.510 0.068 0.000 1.126 151 N CA -0.226 52.832 53.050 0.014 0.000 0.978 151 N CB 0.471 38.948 38.487 -0.016 0.000 1.106 151 N HN 0.274 nan 8.380 nan 0.000 0.461 152 E N 2.352 122.647 120.200 0.159 0.000 2.014 152 E HA 0.105 4.455 4.350 -0.000 0.000 0.275 152 E C 0.140 176.816 176.600 0.127 0.000 0.997 152 E CA -0.206 56.294 56.400 0.165 0.000 0.804 152 E CB 0.290 30.190 29.700 0.333 0.000 1.090 152 E HN 0.469 nan 8.360 nan 0.000 0.401 153 E N 3.675 123.884 120.200 0.014 0.000 2.209 153 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 153 E C 1.097 177.638 176.600 -0.099 0.000 0.993 153 E CA 0.807 57.187 56.400 -0.033 0.000 0.819 153 E CB 0.023 29.689 29.700 -0.058 0.000 0.745 153 E HN 0.507 nan 8.360 nan 0.000 0.477 154 R N -0.783 119.593 120.500 -0.207 0.000 2.237 154 R HA -0.049 4.291 4.340 -0.000 0.000 0.219 154 R C 1.574 177.690 176.300 -0.306 0.000 1.080 154 R CA 0.673 56.552 56.100 -0.369 0.000 0.995 154 R CB -0.014 29.802 30.300 -0.807 0.000 0.875 154 R HN 0.114 nan 8.270 nan 0.000 0.462 155 F N -1.321 118.620 119.950 -0.015 0.000 2.419 155 F HA 0.339 4.866 4.527 -0.000 0.000 0.283 155 F C 1.369 176.996 175.800 -0.289 0.000 1.044 155 F CA 0.631 58.593 58.000 -0.063 0.000 1.376 155 F CB 0.241 39.252 39.000 0.018 0.000 1.131 155 F HN -0.014 nan 8.300 nan 0.000 0.585 156 G N -0.796 107.873 108.800 -0.218 0.000 2.489 156 G HA2 0.422 4.382 3.960 -0.000 0.000 0.305 156 G HA3 0.422 4.382 3.960 -0.000 0.000 0.305 156 G C -1.862 172.909 174.900 -0.215 0.000 1.311 156 G CA -0.516 44.246 45.100 -0.564 0.000 0.813 156 G HN -0.091 nan 8.290 nan 0.000 0.480 157 V N 0.264 120.100 119.914 -0.129 0.000 2.904 157 V HA 0.452 4.572 4.120 -0.000 0.000 0.305 157 V C 2.010 178.179 176.094 0.126 0.000 1.067 157 V CA 0.054 62.375 62.300 0.035 0.000 1.044 157 V CB 1.493 33.339 31.823 0.039 0.000 1.050 157 V HN 0.897 nan 8.190 nan 0.000 0.475 158 R N 3.364 123.849 120.500 -0.025 0.000 2.081 158 R HA -0.023 4.317 4.340 -0.000 0.000 0.235 158 R C 0.160 176.196 176.300 -0.440 0.000 1.131 158 R CA 1.947 57.871 56.100 -0.293 0.000 0.960 158 R CB -0.227 29.756 30.300 -0.528 0.000 0.856 158 R HN 0.558 nan 8.270 nan 0.000 0.436 159 F N 2.594 122.599 119.950 0.092 0.000 2.371 159 F HA 0.404 4.931 4.527 -0.000 0.000 0.343 159 F C -1.958 173.893 175.800 0.085 0.000 1.150 159 F CA -2.863 55.183 58.000 0.076 0.000 1.220 159 F CB 0.924 39.956 39.000 0.054 0.000 1.475 159 F HN 0.020 nan 8.300 nan 0.000 0.521 160 P HA 0.329 nan 4.420 nan 0.000 0.276 160 P C -0.396 176.994 177.300 0.150 0.000 1.230 160 P CA -0.160 63.051 63.100 0.185 0.000 0.776 160 P CB 1.528 33.362 31.700 0.223 0.000 0.888 161 A N 3.642 126.527 122.820 0.110 0.000 2.371 161 A HA 0.425 4.745 4.320 -0.000 0.000 0.257 161 A C 0.918 178.540 177.584 0.064 0.000 1.089 161 A CA -0.234 51.853 52.037 0.083 0.000 0.794 161 A CB 0.167 19.203 19.000 0.060 0.000 1.029 161 A HN 0.539 nan 8.150 nan 0.000 0.488 162 M N 1.339 120.972 119.600 0.054 0.000 2.279 162 M HA 0.022 4.502 4.480 -0.000 0.000 0.306 162 M C 1.823 178.115 176.300 -0.012 0.000 0.965 162 M CA 0.863 56.178 55.300 0.024 0.000 1.038 162 M CB -0.680 31.957 32.600 0.061 0.000 1.636 162 M HN 0.909 nan 8.290 nan 0.000 0.574 163 S N 1.173 116.881 115.700 0.013 0.000 2.440 163 S HA -0.121 4.349 4.470 -0.000 0.000 0.238 163 S C 0.967 175.580 174.600 0.021 0.000 1.010 163 S CA 1.548 59.758 58.200 0.016 0.000 0.972 163 S CB -0.577 62.640 63.200 0.028 0.000 0.774 163 S HN 0.545 nan 8.310 nan 0.000 0.501 164 D N 0.543 120.951 120.400 0.013 0.000 2.559 164 D HA 0.498 5.138 4.640 -0.000 0.000 0.234 164 D C 1.275 177.567 176.300 -0.012 0.000 1.226 164 D CA 0.255 54.269 54.000 0.022 0.000 0.830 164 D CB 0.054 40.868 40.800 0.025 0.000 1.028 164 D HN 0.333 nan 8.370 nan 0.000 0.492 165 A N 0.057 122.830 122.820 -0.078 0.000 1.908 165 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 165 A C 0.341 177.702 177.584 -0.372 0.000 1.181 165 A CA 0.800 52.681 52.037 -0.260 0.000 0.627 165 A CB -0.788 17.958 19.000 -0.423 0.000 0.818 165 A HN 0.334 nan 8.150 nan 0.000 0.445 166 Y N 0.576 120.896 120.300 0.032 0.000 2.454 166 Y HA 0.373 4.923 4.550 0.000 0.000 0.345 166 Y C 0.017 175.975 175.900 0.097 0.000 0.970 166 Y CA -1.443 56.698 58.100 0.068 0.000 1.204 166 Y CB 0.131 38.625 38.460 0.056 0.000 1.122 166 Y HN 0.255 nan 8.280 nan 0.000 0.514 167 D N 2.914 123.434 120.400 0.200 0.000 2.570 167 D HA -0.093 4.547 4.640 -0.000 0.000 0.243 167 D C 1.506 177.915 176.300 0.182 0.000 1.171 167 D CA 0.508 54.605 54.000 0.161 0.000 0.879 167 D CB 0.712 41.594 40.800 0.136 0.000 1.143 167 D HN 0.605 nan 8.370 nan 0.000 0.511 168 R N 3.304 123.884 120.500 0.133 0.000 2.073 168 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 168 R C 0.929 177.292 176.300 0.105 0.000 1.134 168 R CA 1.597 57.769 56.100 0.121 0.000 0.952 168 R CB 0.002 30.354 30.300 0.086 0.000 0.850 168 R HN 0.584 nan 8.270 nan 0.000 0.433 169 D N 0.414 120.858 120.400 0.074 0.000 2.123 169 D HA -0.206 4.434 4.640 -0.000 0.000 0.196 169 D C 1.995 178.313 176.300 0.031 0.000 0.992 169 D CA 1.537 55.565 54.000 0.047 0.000 0.833 169 D CB -0.147 40.669 40.800 0.028 0.000 0.954 169 D HN 0.393 nan 8.370 nan 0.000 0.455 170 M N 0.164 119.779 119.600 0.025 0.000 2.229 170 M HA -0.081 4.399 4.480 -0.000 0.000 0.264 170 M C 2.193 178.459 176.300 -0.056 0.000 1.063 170 M CA 1.007 56.254 55.300 -0.088 0.000 1.114 170 M CB -0.059 32.460 32.600 -0.135 0.000 1.387 170 M HN -0.083 nan 8.290 nan 0.000 0.420 171 R N -0.099 120.492 120.500 0.152 0.000 2.148 171 R HA -0.100 4.240 4.340 -0.000 0.000 0.223 171 R C 2.100 178.564 176.300 0.274 0.000 1.088 171 R CA 1.027 57.288 56.100 0.268 0.000 0.985 171 R CB -0.156 30.333 30.300 0.314 0.000 0.880 171 R HN 0.540 nan 8.270 nan 0.000 0.451 172 Q N 0.280 120.185 119.800 0.176 0.000 2.079 172 Q HA -0.091 4.249 4.340 -0.000 0.000 0.200 172 Q C 1.895 177.980 176.000 0.142 0.000 0.974 172 Q CA 0.964 56.862 55.803 0.159 0.000 0.840 172 Q CB 0.128 28.917 28.738 0.085 0.000 0.898 172 Q HN 0.070 nan 8.270 nan 0.000 0.430 173 K N 0.696 121.132 120.400 0.059 0.000 2.057 173 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 173 K C 2.053 178.676 176.600 0.037 0.000 1.049 173 K CA 1.280 57.573 56.287 0.011 0.000 0.931 173 K CB -0.505 31.944 32.500 -0.085 0.000 0.714 173 K HN 0.184 nan 8.250 nan 0.000 0.440 174 A N 0.955 123.787 122.820 0.018 0.000 1.908 174 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 174 A C 1.970 179.704 177.584 0.250 0.000 1.181 174 A CA 1.775 53.896 52.037 0.139 0.000 0.627 174 A CB -0.798 18.314 19.000 0.188 0.000 0.818 174 A HN 0.400 nan 8.150 nan 0.000 0.445 175 H N -0.678 118.506 119.070 0.190 0.000 2.357 175 H HA -0.034 4.522 4.556 -0.000 0.000 0.301 175 H C 2.593 178.036 175.328 0.191 0.000 1.082 175 H CA 1.776 57.923 56.048 0.165 0.000 1.342 175 H CB 0.062 29.881 29.762 0.094 0.000 1.389 175 H HN 0.476 nan 8.280 nan 0.000 0.511 176 S N -0.532 115.322 115.700 0.257 0.000 2.368 176 S HA -0.156 4.314 4.470 -0.000 0.000 0.224 176 S C 2.146 176.852 174.600 0.176 0.000 1.029 176 S CA 1.597 59.902 58.200 0.175 0.000 0.988 176 S CB -0.251 63.015 63.200 0.111 0.000 0.838 176 S HN 0.483 nan 8.310 nan 0.000 0.462 177 T N 1.217 115.896 114.554 0.208 0.000 2.746 177 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 177 T C 1.339 176.219 174.700 0.300 0.000 1.039 177 T CA 0.943 63.179 62.100 0.225 0.000 1.142 177 T CB -0.325 68.679 68.868 0.226 0.000 0.866 177 T HN 0.579 nan 8.240 nan 0.000 0.444 178 W N 2.321 123.718 121.300 0.162 0.000 2.342 178 W HA -0.132 4.528 4.660 0.000 0.000 0.297 178 W C 1.862 178.371 176.519 -0.017 0.000 1.213 178 W CA 1.199 58.529 57.345 -0.024 0.000 1.251 178 W CB -0.153 29.193 29.460 -0.190 0.000 1.136 178 W HN 0.289 nan 8.180 nan 0.000 0.526 179 K N 0.049 120.551 120.400 0.171 0.000 2.097 179 K HA -0.213 4.107 4.320 -0.000 0.000 0.206 179 K C 2.048 178.633 176.600 -0.026 0.000 1.049 179 K CA 1.693 58.017 56.287 0.063 0.000 0.933 179 K CB -0.451 32.115 32.500 0.109 0.000 0.717 179 K HN 0.267 nan 8.250 nan 0.000 0.442 180 Q N 0.037 119.836 119.800 -0.001 0.000 2.291 180 Q HA -0.037 4.303 4.340 -0.000 0.000 0.205 180 Q C 1.830 177.780 176.000 -0.082 0.000 0.970 180 Q CA 0.948 56.736 55.803 -0.025 0.000 0.876 180 Q CB -0.017 28.725 28.738 0.007 0.000 0.935 180 Q HN 0.374 nan 8.270 nan 0.000 0.455 181 M N -0.851 118.655 119.600 -0.158 0.000 2.492 181 M HA 0.038 4.518 4.480 -0.000 0.000 0.262 181 M C 1.071 177.204 176.300 -0.279 0.000 1.090 181 M CA 0.860 56.013 55.300 -0.246 0.000 1.110 181 M CB 0.203 32.558 32.600 -0.408 0.000 1.407 181 M HN 0.398 nan 8.290 nan 0.000 0.470 182 G N 1.200 109.846 108.800 -0.258 0.000 2.179 182 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.257 182 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.257 182 G C -0.131 174.614 174.900 -0.258 0.000 1.010 182 G CA -0.092 44.886 45.100 -0.203 0.000 0.736 182 G HN 0.420 nan 8.290 nan 0.000 0.513 183 E N 0.012 119.939 120.200 -0.455 0.000 2.418 183 E HA 0.071 4.421 4.350 -0.000 0.000 0.261 183 E C 1.838 178.330 176.600 -0.181 0.000 1.070 183 E CA 0.281 56.417 56.400 -0.440 0.000 0.931 183 E CB 0.451 29.601 29.700 -0.917 0.000 0.954 183 E HN 0.627 nan 8.360 nan 0.000 0.439 184 Q N 2.541 122.287 119.800 -0.090 0.000 2.096 184 Q HA -0.015 4.325 4.340 -0.000 0.000 0.197 184 Q C 0.504 176.537 176.000 0.056 0.000 0.964 184 Q CA 1.069 56.864 55.803 -0.014 0.000 0.838 184 Q CB 0.018 28.748 28.738 -0.015 0.000 0.906 184 Q HN 0.277 nan 8.270 nan 0.000 0.444 185 R N 1.523 122.090 120.500 0.112 0.000 2.500 185 R HA 0.246 4.586 4.340 -0.000 0.000 0.275 185 R C -0.488 175.992 176.300 0.301 0.000 1.051 185 R CA -0.384 55.810 56.100 0.157 0.000 1.088 185 R CB 0.761 31.134 30.300 0.121 0.000 1.063 185 R HN 0.195 nan 8.270 nan 0.000 0.511 186 E N 1.230 121.532 120.200 0.169 0.000 2.373 186 E HA 0.091 4.441 4.350 -0.000 0.000 0.263 186 E C -0.659 175.839 176.600 -0.170 0.000 1.073 186 E CA -0.621 55.858 56.400 0.130 0.000 0.894 186 E CB 0.415 30.156 29.700 0.068 0.000 1.008 186 E HN 0.188 nan 8.360 nan 0.000 0.420 187 L N 2.830 123.725 121.223 -0.547 0.000 2.361 187 L HA 0.091 4.431 4.340 -0.000 0.000 0.278 187 L C -0.403 176.186 176.870 -0.469 0.000 1.113 187 L CA 0.063 54.283 54.840 -1.032 0.000 0.849 187 L CB 0.202 41.411 42.059 -1.417 0.000 1.155 187 L HN 0.330 nan 8.230 nan 0.000 0.452 188 Q N 4.040 123.563 119.800 -0.461 0.000 2.318 188 Q HA 0.366 4.706 4.340 -0.000 0.000 0.222 188 Q C -0.625 175.279 176.000 -0.160 0.000 1.003 188 Q CA -0.134 55.507 55.803 -0.270 0.000 0.936 188 Q CB 1.088 29.489 28.738 -0.561 0.000 1.204 188 Q HN 0.711 nan 8.270 nan 0.000 0.524 189 E N -1.175 119.041 120.200 0.026 0.000 2.321 189 E HA 0.613 4.963 4.350 -0.000 0.000 0.281 189 E C -1.276 175.411 176.600 0.145 0.000 0.910 189 E CA -0.389 56.054 56.400 0.073 0.000 0.770 189 E CB 1.474 31.259 29.700 0.141 0.000 1.225 189 E HN 0.713 nan 8.360 nan 0.000 0.417 190 G N 1.217 110.085 108.800 0.113 0.000 2.489 190 G HA2 0.303 4.263 3.960 -0.000 0.000 0.305 190 G HA3 0.303 4.263 3.960 -0.000 0.000 0.305 190 G C -1.234 173.706 174.900 0.066 0.000 1.311 190 G CA -0.604 44.572 45.100 0.127 0.000 0.813 190 G HN 0.331 nan 8.290 nan 0.000 0.480 191 T N 0.772 115.370 114.554 0.072 0.000 2.743 191 T HA 0.439 4.789 4.350 -0.000 0.000 0.293 191 T C -1.018 173.753 174.700 0.118 0.000 0.945 191 T CA 0.162 62.301 62.100 0.065 0.000 1.030 191 T CB 0.828 69.724 68.868 0.047 0.000 0.912 191 T HN 0.439 nan 8.240 nan 0.000 0.483 192 Y N 4.019 124.320 120.300 0.002 0.000 2.320 192 Y HA 0.576 5.126 4.550 -0.000 0.000 0.334 192 Y C -0.458 175.473 175.900 0.051 0.000 1.055 192 Y CA -0.778 57.338 58.100 0.027 0.000 1.143 192 Y CB 0.881 39.339 38.460 -0.003 0.000 1.193 192 Y HN 0.424 nan 8.280 nan 0.000 0.477 193 V N 8.896 128.514 119.914 -0.492 0.000 2.459 193 V HA 0.453 4.573 4.120 -0.000 0.000 0.295 193 V C -0.847 174.913 176.094 -0.558 0.000 1.029 193 V CA -0.836 61.251 62.300 -0.355 0.000 0.874 193 V CB 1.428 33.135 31.823 -0.193 0.000 0.985 193 V HN 0.958 nan 8.190 nan 0.000 0.438 194 M N 7.431 126.856 119.600 -0.292 0.000 2.336 194 M HA 0.649 5.129 4.480 -0.000 0.000 0.342 194 M C -1.721 174.531 176.300 -0.080 0.000 1.128 194 M CA -0.618 54.587 55.300 -0.160 0.000 1.016 194 M CB 1.477 34.081 32.600 0.007 0.000 1.665 194 M HN 0.691 nan 8.290 nan 0.000 0.445 195 L N 2.778 123.990 121.223 -0.020 0.000 2.303 195 L HA 0.796 5.136 4.340 -0.000 0.000 0.256 195 L C 0.687 177.605 176.870 0.081 0.000 1.034 195 L CA -0.607 54.243 54.840 0.016 0.000 0.832 195 L CB 0.154 42.210 42.059 -0.005 0.000 1.403 195 L HN 0.705 nan 8.230 nan 0.000 0.419 196 G N -0.898 107.952 108.800 0.083 0.000 2.402 196 G HA2 0.391 4.351 3.960 -0.000 0.000 0.216 196 G HA3 0.391 4.351 3.960 -0.000 0.000 0.216 196 G C 0.748 175.729 174.900 0.135 0.000 1.162 196 G CA 0.800 45.968 45.100 0.114 0.000 0.777 196 G HN 1.438 nan 8.290 nan 0.000 0.539 197 G N 0.085 108.906 108.800 0.035 0.000 2.681 197 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.220 197 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.220 197 G C -1.092 173.753 174.900 -0.092 0.000 1.353 197 G CA 0.169 45.221 45.100 -0.081 0.000 0.872 197 G HN 0.393 nan 8.290 nan 0.000 0.557 198 P HA 0.098 nan 4.420 nan 0.000 0.251 198 P C 0.576 177.542 177.300 -0.556 0.000 1.223 198 P CA 0.472 63.222 63.100 -0.583 0.000 0.796 198 P CB -0.196 31.112 31.700 -0.653 0.000 1.068 199 N N 0.516 119.014 118.700 -0.337 0.000 2.399 199 N HA 0.022 4.762 4.740 -0.000 0.000 0.250 199 N C -0.504 174.827 175.510 -0.297 0.000 1.272 199 N CA -0.170 52.714 53.050 -0.276 0.000 0.928 199 N CB 0.498 38.918 38.487 -0.113 0.000 1.158 199 N HN -0.190 nan 8.380 nan 0.000 0.463 200 F N 0.058 119.969 119.950 -0.065 0.000 2.370 200 F HA 0.214 4.741 4.527 -0.000 0.000 0.319 200 F C 0.914 176.697 175.800 -0.029 0.000 1.129 200 F CA -0.508 57.467 58.000 -0.043 0.000 1.109 200 F CB 0.468 39.451 39.000 -0.028 0.000 1.262 200 F HN 0.416 nan 8.300 nan 0.000 0.534 201 E N -0.246 120.081 120.200 0.212 0.000 2.390 201 E HA 0.245 4.595 4.350 -0.000 0.000 0.261 201 E C 0.083 176.728 176.600 0.075 0.000 1.076 201 E CA -0.278 56.183 56.400 0.101 0.000 0.905 201 E CB 0.227 29.973 29.700 0.077 0.000 0.984 201 E HN 0.574 nan 8.360 nan 0.000 0.427 202 T N -2.118 112.463 114.554 0.045 0.000 2.847 202 T HA 0.201 4.551 4.350 -0.000 0.000 0.279 202 T C 1.205 175.917 174.700 0.021 0.000 0.984 202 T CA -0.824 61.294 62.100 0.030 0.000 0.988 202 T CB 0.795 69.676 68.868 0.022 0.000 1.040 202 T HN 0.117 nan 8.240 nan 0.000 0.528 203 V N 1.460 121.382 119.914 0.013 0.000 2.295 203 V HA -0.128 3.992 4.120 -0.000 0.000 0.246 203 V C 3.158 179.255 176.094 0.006 0.000 1.049 203 V CA 2.349 64.653 62.300 0.006 0.000 1.024 203 V CB -1.691 30.134 31.823 0.002 0.000 0.648 203 V HN 1.080 nan 8.190 nan 0.000 0.447 204 A N -0.320 122.505 122.820 0.008 0.000 1.908 204 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 204 A C 2.164 179.753 177.584 0.009 0.000 1.181 204 A CA 2.149 54.190 52.037 0.007 0.000 0.627 204 A CB -0.509 18.496 19.000 0.009 0.000 0.818 204 A HN 0.660 nan 8.150 nan 0.000 0.445 205 E N -1.053 119.155 120.200 0.012 0.000 2.106 205 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 205 E C 2.060 178.665 176.600 0.009 0.000 0.984 205 E CA 1.163 57.571 56.400 0.014 0.000 0.806 205 E CB -0.342 29.369 29.700 0.018 0.000 0.750 205 E HN 0.686 nan 8.360 nan 0.000 0.458 206 C N 0.591 119.896 119.300 0.008 0.000 2.446 206 C HA -0.061 4.399 4.460 -0.000 0.000 0.277 206 C C 2.555 177.541 174.990 -0.007 0.000 1.275 206 C CA 0.504 59.523 59.018 0.001 0.000 1.727 206 C CB -0.794 26.947 27.740 0.002 0.000 2.010 206 C HN 0.388 nan 8.230 nan 0.000 0.486 207 R N 0.488 120.986 120.500 -0.005 0.000 2.081 207 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 207 R C 2.222 178.519 176.300 -0.005 0.000 1.131 207 R CA 1.246 57.341 56.100 -0.008 0.000 0.960 207 R CB -0.574 29.724 30.300 -0.005 0.000 0.856 207 R HN 0.564 nan 8.270 nan 0.000 0.436 208 L N 1.032 122.256 121.223 0.002 0.000 2.017 208 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 208 L C 2.062 178.936 176.870 0.006 0.000 1.073 208 L CA 1.463 56.307 54.840 0.008 0.000 0.745 208 L CB -0.169 41.899 42.059 0.014 0.000 0.894 208 L HN 0.184 nan 8.230 nan 0.000 0.432 209 L N -0.358 120.865 121.223 -0.001 0.000 2.017 209 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 209 L C 2.850 179.710 176.870 -0.018 0.000 1.073 209 L CA 1.280 56.115 54.840 -0.010 0.000 0.745 209 L CB -0.592 41.454 42.059 -0.021 0.000 0.894 209 L HN 0.296 nan 8.230 nan 0.000 0.432 210 R N 0.873 121.358 120.500 -0.026 0.000 2.081 210 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 210 R C 1.908 178.192 176.300 -0.028 0.000 1.131 210 R CA 1.613 57.689 56.100 -0.039 0.000 0.960 210 R CB -0.591 29.681 30.300 -0.047 0.000 0.856 210 R HN 0.303 nan 8.270 nan 0.000 0.436 211 N N 0.263 118.955 118.700 -0.015 0.000 2.453 211 N HA -0.077 4.663 4.740 -0.000 0.000 0.183 211 N C 1.200 176.713 175.510 0.005 0.000 1.041 211 N CA 0.872 53.918 53.050 -0.006 0.000 0.900 211 N CB 0.014 38.501 38.487 -0.001 0.000 0.961 211 N HN 0.323 nan 8.380 nan 0.000 0.443 212 L N -0.903 120.326 121.223 0.011 0.000 2.554 212 L HA 0.156 4.496 4.340 -0.000 0.000 0.226 212 L C 1.114 177.998 176.870 0.024 0.000 1.137 212 L CA 0.303 55.160 54.840 0.029 0.000 0.863 212 L CB -0.140 41.945 42.059 0.043 0.000 0.985 212 L HN 0.172 nan 8.230 nan 0.000 0.451 213 G N 0.126 108.928 108.800 0.003 0.000 2.131 213 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.201 213 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.201 213 G C 0.190 175.084 174.900 -0.010 0.000 1.000 213 G CA -0.118 44.981 45.100 -0.003 0.000 0.680 213 G HN 0.436 nan 8.290 nan 0.000 0.514 214 A N -0.226 122.581 122.820 -0.021 0.000 2.310 214 A HA 0.692 5.012 4.320 -0.000 0.000 0.299 214 A C 0.899 178.449 177.584 -0.056 0.000 1.147 214 A CA 0.288 52.308 52.037 -0.029 0.000 0.818 214 A CB 0.620 19.593 19.000 -0.044 0.000 1.096 214 A HN 0.143 nan 8.150 nan 0.000 0.495 215 D N 0.494 120.873 120.400 -0.035 0.000 2.338 215 D HA 0.315 4.955 4.640 -0.000 0.000 0.208 215 D C 0.516 176.819 176.300 0.006 0.000 0.997 215 D CA 1.370 55.313 54.000 -0.095 0.000 0.880 215 D CB 0.612 41.392 40.800 -0.033 0.000 0.980 215 D HN 0.669 nan 8.370 nan 0.000 0.509 216 A N 0.609 123.478 122.820 0.081 0.000 2.549 216 A HA 0.543 4.863 4.320 -0.000 0.000 0.297 216 A C -1.370 176.178 177.584 -0.062 0.000 1.061 216 A CA -0.572 51.536 52.037 0.119 0.000 0.690 216 A CB 2.381 21.552 19.000 0.286 0.000 1.287 216 A HN -0.062 nan 8.150 nan 0.000 0.402 217 V N 1.046 120.924 119.914 -0.059 0.000 2.628 217 V HA 0.950 5.070 4.120 -0.000 0.000 0.306 217 V C 0.195 176.224 176.094 -0.108 0.000 1.045 217 V CA 0.706 62.898 62.300 -0.181 0.000 0.905 217 V CB 1.698 33.480 31.823 -0.067 0.000 0.997 217 V HN 1.886 nan 8.190 nan 0.000 0.436 218 G N 4.483 113.141 108.800 -0.237 0.000 2.645 218 G HA2 0.513 4.473 3.960 -0.000 0.000 0.292 218 G HA3 0.513 4.473 3.960 -0.000 0.000 0.292 218 G C -0.878 174.104 174.900 0.136 0.000 1.415 218 G CA -0.716 44.449 45.100 0.108 0.000 0.785 218 G HN 0.690 nan 8.290 nan 0.000 0.483 219 M N 1.551 121.316 119.600 0.276 0.000 2.869 219 M HA 0.370 4.850 4.480 -0.000 0.000 0.353 219 M C 0.408 176.932 176.300 0.375 0.000 1.224 219 M CA -0.312 55.167 55.300 0.298 0.000 0.917 219 M CB 0.569 33.371 32.600 0.337 0.000 1.322 219 M HN 0.662 nan 8.290 nan 0.000 0.516 220 S N -2.888 113.021 115.700 0.349 0.000 2.862 220 S HA 0.584 5.054 4.470 -0.000 0.000 0.300 220 S C 0.452 175.125 174.600 0.122 0.000 1.240 220 S CA 0.212 58.540 58.200 0.213 0.000 1.025 220 S CB 1.357 64.667 63.200 0.183 0.000 1.340 220 S HN 0.240 nan 8.310 nan 0.000 0.544 221 T N 0.212 114.742 114.554 -0.040 0.000 12.892 221 T HA -0.278 4.072 4.350 -0.000 0.000 0.418 221 T C 1.420 176.035 174.700 -0.141 0.000 1.450 221 T CA 1.882 63.901 62.100 -0.135 0.000 2.382 221 T CB -2.269 66.417 68.868 -0.302 0.000 2.816 221 T HN 1.207 nan 8.240 nan 0.000 0.702 222 V N 2.970 122.811 119.914 -0.122 0.000 2.317 222 V HA -0.189 3.931 4.120 -0.000 0.000 0.251 222 V C -0.203 175.686 176.094 -0.342 0.000 1.065 222 V CA 2.858 64.982 62.300 -0.292 0.000 1.049 222 V CB -1.643 29.942 31.823 -0.397 0.000 0.651 222 V HN 0.457 nan 8.190 nan 0.000 0.450 223 P HA -0.142 nan 4.420 nan 0.000 0.215 223 P C 1.565 178.701 177.300 -0.273 0.000 1.153 223 P CA 1.389 64.197 63.100 -0.487 0.000 0.853 223 P CB -0.017 31.263 31.700 -0.700 0.000 0.788 224 E N -0.816 119.259 120.200 -0.208 0.000 2.150 224 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 224 E C 1.915 178.439 176.600 -0.127 0.000 0.985 224 E CA 0.847 57.157 56.400 -0.150 0.000 0.814 224 E CB -0.613 29.011 29.700 -0.127 0.000 0.752 224 E HN 0.039 nan 8.360 nan 0.000 0.466 225 V N 1.367 121.204 119.914 -0.128 0.000 2.427 225 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 225 V C 2.117 178.158 176.094 -0.088 0.000 1.051 225 V CA 1.058 63.293 62.300 -0.109 0.000 1.048 225 V CB -0.336 31.440 31.823 -0.079 0.000 0.666 225 V HN 0.283 nan 8.190 nan 0.000 0.456 226 I N 0.121 120.635 120.570 -0.092 0.000 2.127 226 I HA -0.186 3.984 4.170 -0.000 0.000 0.241 226 I C 2.499 178.588 176.117 -0.046 0.000 1.075 226 I CA 1.610 62.876 61.300 -0.056 0.000 1.334 226 I CB -1.255 36.685 38.000 -0.101 0.000 1.040 226 I HN 0.166 nan 8.210 nan 0.000 0.405 227 V N 1.396 121.255 119.914 -0.091 0.000 2.407 227 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 227 V C 2.842 178.899 176.094 -0.061 0.000 1.055 227 V CA 1.688 63.934 62.300 -0.090 0.000 1.049 227 V CB -1.167 30.564 31.823 -0.152 0.000 0.662 227 V HN 0.461 nan 8.190 nan 0.000 0.455 228 A N 0.009 122.784 122.820 -0.074 0.000 1.877 228 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 228 A C 2.352 179.918 177.584 -0.030 0.000 1.186 228 A CA 1.578 53.581 52.037 -0.056 0.000 0.620 228 A CB -0.441 18.527 19.000 -0.054 0.000 0.822 228 A HN 0.395 nan 8.150 nan 0.000 0.443 229 R N -0.924 119.561 120.500 -0.026 0.000 2.115 229 R HA -0.089 4.251 4.340 -0.000 0.000 0.230 229 R C 2.108 178.429 176.300 0.035 0.000 1.111 229 R CA 1.371 57.465 56.100 -0.011 0.000 0.976 229 R CB -1.147 29.137 30.300 -0.027 0.000 0.870 229 R HN 0.865 nan 8.270 nan 0.000 0.445 230 H N 0.489 119.534 119.070 -0.042 0.000 2.353 230 H HA -0.121 4.435 4.556 -0.000 0.000 0.300 230 H C 1.442 176.769 175.328 -0.002 0.000 1.090 230 H CA 1.909 57.944 56.048 -0.022 0.000 1.327 230 H CB 0.255 29.993 29.762 -0.040 0.000 1.383 230 H HN 0.321 nan 8.280 nan 0.000 0.508 231 C N -0.589 118.682 119.300 -0.048 0.000 2.673 231 C HA 0.536 4.996 4.460 -0.000 0.000 0.274 231 C C 1.658 176.635 174.990 -0.021 0.000 1.276 231 C CA 0.315 59.301 59.018 -0.053 0.000 1.701 231 C CB -0.588 27.144 27.740 -0.013 0.000 1.836 231 C HN 0.758 nan 8.230 nan 0.000 0.596 232 G N 0.450 109.232 108.800 -0.029 0.000 2.132 232 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.234 232 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.234 232 G C -0.414 174.486 174.900 -0.001 0.000 0.989 232 G CA 0.101 45.193 45.100 -0.013 0.000 0.676 232 G HN 0.474 nan 8.290 nan 0.000 0.522 233 L N 0.628 121.849 121.223 -0.002 0.000 2.371 233 L HA 0.519 4.859 4.340 -0.000 0.000 0.272 233 L C 1.210 178.080 176.870 0.001 0.000 1.124 233 L CA -0.611 54.232 54.840 0.005 0.000 0.816 233 L CB 1.022 43.086 42.059 0.008 0.000 1.129 233 L HN 0.338 nan 8.230 nan 0.000 0.448 234 R N 2.161 122.668 120.500 0.013 0.000 2.389 234 R HA 0.488 4.828 4.340 -0.000 0.000 0.295 234 R C -1.332 174.990 176.300 0.036 0.000 1.075 234 R CA -0.325 55.789 56.100 0.022 0.000 1.005 234 R CB 0.579 30.897 30.300 0.030 0.000 0.987 234 R HN 0.453 nan 8.270 nan 0.000 0.452 235 V N 5.923 125.856 119.914 0.031 0.000 2.555 235 V HA 0.529 4.649 4.120 -0.000 0.000 0.302 235 V C -0.816 175.391 176.094 0.188 0.000 1.038 235 V CA -0.717 61.609 62.300 0.044 0.000 0.887 235 V CB 1.491 33.251 31.823 -0.104 0.000 0.991 235 V HN 0.699 nan 8.190 nan 0.000 0.434 236 F N 2.631 122.631 119.950 0.083 0.000 2.591 236 F HA 0.918 5.445 4.527 -0.000 0.000 0.309 236 F C -0.039 175.854 175.800 0.154 0.000 1.098 236 F CA -0.168 57.928 58.000 0.160 0.000 0.937 236 F CB 2.147 41.212 39.000 0.108 0.000 1.250 236 F HN 0.739 nan 8.300 nan 0.000 0.447 237 G N 3.337 111.590 108.800 -0.912 0.000 2.660 237 G HA2 0.663 4.623 3.960 -0.000 0.000 0.290 237 G HA3 0.663 4.623 3.960 -0.000 0.000 0.290 237 G C -2.263 172.245 174.900 -0.653 0.000 1.432 237 G CA -0.595 44.047 45.100 -0.764 0.000 0.807 237 G HN 1.053 nan 8.290 nan 0.000 0.485 238 F N -1.280 118.397 119.950 -0.455 0.000 2.654 238 F HA 0.852 5.379 4.527 -0.000 0.000 0.308 238 F C -0.507 175.178 175.800 -0.192 0.000 1.108 238 F CA -1.370 56.452 58.000 -0.296 0.000 0.957 238 F CB 1.499 40.389 39.000 -0.183 0.000 1.309 238 F HN 0.438 nan 8.300 nan 0.000 0.446 239 S N 1.983 117.731 115.700 0.079 0.000 2.501 239 S HA 0.684 5.154 4.470 -0.000 0.000 0.301 239 S C -1.290 173.393 174.600 0.139 0.000 1.096 239 S CA -0.623 57.614 58.200 0.062 0.000 1.063 239 S CB 1.727 64.985 63.200 0.096 0.000 1.042 239 S HN 0.789 nan 8.310 nan 0.000 0.494 240 L N 4.125 125.430 121.223 0.137 0.000 2.265 240 L HA 0.497 4.837 4.340 -0.000 0.000 0.289 240 L C -0.857 176.060 176.870 0.079 0.000 1.033 240 L CA -0.385 54.521 54.840 0.110 0.000 0.814 240 L CB 0.278 42.416 42.059 0.132 0.000 1.203 240 L HN 0.482 nan 8.230 nan 0.000 0.423 241 I N 5.559 126.145 120.570 0.026 0.000 2.483 241 I HA 0.054 4.224 4.170 -0.000 0.000 0.291 241 I C 1.466 177.617 176.117 0.057 0.000 1.112 241 I CA 0.325 61.657 61.300 0.053 0.000 1.350 241 I CB 0.103 38.109 38.000 0.011 0.000 1.419 241 I HN 0.815 nan 8.210 nan 0.000 0.523 242 T N 2.373 116.974 114.554 0.079 0.000 3.067 242 T HA 0.080 4.430 4.350 -0.000 0.000 0.257 242 T C 0.614 175.336 174.700 0.036 0.000 1.105 242 T CA -0.053 62.083 62.100 0.060 0.000 1.104 242 T CB 0.006 68.922 68.868 0.080 0.000 0.925 242 T HN 0.693 nan 8.240 nan 0.000 0.498 243 N N -0.585 118.139 118.700 0.041 0.000 3.043 243 N HA 0.164 4.904 4.740 -0.000 0.000 0.243 243 N C -2.074 173.454 175.510 0.029 0.000 1.347 243 N CA -0.849 52.208 53.050 0.011 0.000 0.896 243 N CB 1.227 39.688 38.487 -0.043 0.000 1.501 243 N HN -0.175 nan 8.380 nan 0.000 0.504 244 K N 1.324 121.732 120.400 0.014 0.000 2.234 244 K HA 0.271 4.591 4.320 -0.000 0.000 0.277 244 K C 0.270 176.866 176.600 -0.007 0.000 1.038 244 K CA -0.508 55.793 56.287 0.023 0.000 0.888 244 K CB 1.551 34.063 32.500 0.021 0.000 1.091 244 K HN 0.530 nan 8.250 nan 0.000 0.467 245 V N 1.039 120.952 119.914 -0.002 0.000 2.715 245 V HA 0.199 4.319 4.120 -0.000 0.000 0.299 245 V C 0.538 176.619 176.094 -0.020 0.000 1.054 245 V CA -0.796 61.493 62.300 -0.018 0.000 1.077 245 V CB 0.115 31.939 31.823 0.001 0.000 0.972 245 V HN 0.456 nan 8.190 nan 0.000 0.484 246 I N 5.813 126.366 120.570 -0.029 0.000 2.587 246 I HA 0.137 4.307 4.170 -0.000 0.000 0.284 246 I C 1.184 177.293 176.117 -0.013 0.000 1.134 246 I CA 0.717 62.004 61.300 -0.022 0.000 1.410 246 I CB 0.938 38.923 38.000 -0.025 0.000 1.392 246 I HN 0.652 nan 8.210 nan 0.000 0.545 247 M N 3.326 122.919 119.600 -0.012 0.000 2.313 247 M HA 0.253 4.733 4.480 -0.000 0.000 0.273 247 M C -0.159 176.136 176.300 -0.008 0.000 1.049 247 M CA 0.099 55.393 55.300 -0.010 0.000 1.004 247 M CB -0.420 32.171 32.600 -0.014 0.000 1.461 247 M HN 0.475 nan 8.290 nan 0.000 0.514 248 D N -0.548 119.847 120.400 -0.008 0.000 2.575 248 D HA 0.322 4.962 4.640 -0.000 0.000 0.236 248 D C 0.520 176.816 176.300 -0.005 0.000 1.075 248 D CA 0.027 54.023 54.000 -0.006 0.000 0.860 248 D CB 1.908 42.704 40.800 -0.007 0.000 1.475 248 D HN -0.139 nan 8.370 nan 0.000 0.474 249 T N 1.200 115.752 114.554 -0.004 0.000 3.072 249 T HA -0.034 4.316 4.350 -0.000 0.000 0.266 249 T C 0.447 175.145 174.700 -0.003 0.000 1.127 249 T CA 0.607 62.705 62.100 -0.003 0.000 1.107 249 T CB 0.036 68.903 68.868 -0.001 0.000 0.910 249 T HN 0.327 nan 8.240 nan 0.000 0.513 250 E N 2.691 122.888 120.200 -0.004 0.000 2.354 250 E HA 0.147 4.497 4.350 -0.000 0.000 0.260 250 E C 0.098 176.694 176.600 -0.006 0.000 1.405 250 E CA -0.181 56.216 56.400 -0.004 0.000 1.728 250 E CB -0.369 29.329 29.700 -0.004 0.000 1.471 250 E HN 0.502 nan 8.360 nan 0.000 0.441 251 S N -0.007 115.689 115.700 -0.007 0.000 2.537 251 S HA 0.009 4.479 4.470 -0.000 0.000 0.286 251 S C 1.102 175.695 174.600 -0.011 0.000 1.299 251 S CA -0.370 57.824 58.200 -0.011 0.000 1.067 251 S CB 2.171 65.364 63.200 -0.013 0.000 0.864 251 S HN 0.342 nan 8.310 nan 0.000 0.494 252 Q N 3.393 123.185 119.800 -0.013 0.000 1.946 252 Q HA 0.092 4.432 4.340 -0.000 0.000 0.199 252 Q C 1.023 177.013 176.000 -0.016 0.000 0.979 252 Q CA 1.305 57.101 55.803 -0.013 0.000 0.834 252 Q CB -0.456 28.274 28.738 -0.013 0.000 0.899 252 Q HN 0.886 nan 8.270 nan 0.000 0.431 253 G N 0.008 108.794 108.800 -0.023 0.000 2.971 253 G HA2 0.529 4.489 3.960 -0.000 0.000 0.235 253 G HA3 0.529 4.489 3.960 -0.000 0.000 0.235 253 G C -1.401 173.475 174.900 -0.040 0.000 1.351 253 G CA -0.622 44.460 45.100 -0.029 0.000 1.039 253 G HN 0.320 nan 8.290 nan 0.000 0.563 254 K N -1.334 119.033 120.400 -0.056 0.000 2.542 254 K HA 0.675 4.995 4.320 -0.000 0.000 0.259 254 K C -0.539 175.973 176.600 -0.147 0.000 0.932 254 K CA -0.778 55.461 56.287 -0.079 0.000 0.820 254 K CB 2.011 34.488 32.500 -0.038 0.000 1.345 254 K HN 0.733 nan 8.250 nan 0.000 0.432 255 A N 2.348 125.000 122.820 -0.281 0.000 2.555 255 A HA 0.150 4.470 4.320 -0.000 0.000 0.233 255 A C -0.289 176.997 177.584 -0.497 0.000 1.060 255 A CA 0.486 52.175 52.037 -0.581 0.000 0.759 255 A CB -0.638 17.649 19.000 -1.189 0.000 0.995 255 A HN 0.993 nan 8.150 nan 0.000 0.506 256 N N -1.612 116.862 118.700 -0.376 0.000 2.598 256 N HA 0.322 5.062 4.740 -0.000 0.000 0.263 256 N C -0.162 175.464 175.510 0.194 0.000 1.254 256 N CA -0.622 52.451 53.050 0.039 0.000 0.863 256 N CB 0.764 39.273 38.487 0.037 0.000 1.586 256 N HN 0.505 nan 8.380 nan 0.000 0.491 257 H N 0.148 119.366 119.070 0.247 0.000 2.456 257 H HA 0.027 4.583 4.556 -0.000 0.000 0.296 257 H C 0.700 176.095 175.328 0.112 0.000 1.079 257 H CA 1.877 58.049 56.048 0.206 0.000 1.322 257 H CB 0.338 30.189 29.762 0.148 0.000 1.388 257 H HN 0.735 nan 8.280 nan 0.000 0.538 258 E N 0.423 120.649 120.200 0.042 0.000 2.051 258 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 258 E C 2.304 178.871 176.600 -0.055 0.000 0.991 258 E CA 1.431 57.806 56.400 -0.041 0.000 0.799 258 E CB -0.249 29.452 29.700 0.003 0.000 0.748 258 E HN 0.823 nan 8.360 nan 0.000 0.449 259 E N 0.942 121.126 120.200 -0.026 0.000 2.118 259 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 259 E C 2.023 178.608 176.600 -0.025 0.000 0.992 259 E CA 1.638 58.021 56.400 -0.029 0.000 0.804 259 E CB -0.318 29.357 29.700 -0.042 0.000 0.741 259 E HN 0.139 nan 8.360 nan 0.000 0.458 260 V N 1.778 121.684 119.914 -0.014 0.000 2.295 260 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 260 V C 2.598 178.666 176.094 -0.044 0.000 1.049 260 V CA 1.709 64.016 62.300 0.013 0.000 1.024 260 V CB -0.482 31.413 31.823 0.121 0.000 0.648 260 V HN 0.299 nan 8.190 nan 0.000 0.447 261 L N -0.308 120.828 121.223 -0.146 0.000 2.109 261 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 261 L C 2.623 179.456 176.870 -0.063 0.000 1.086 261 L CA 1.505 56.267 54.840 -0.131 0.000 0.760 261 L CB -0.569 41.367 42.059 -0.205 0.000 0.910 261 L HN 0.361 nan 8.230 nan 0.000 0.437 262 E N 0.947 121.116 120.200 -0.052 0.000 2.077 262 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 262 E C 2.132 178.725 176.600 -0.012 0.000 0.989 262 E CA 1.611 57.994 56.400 -0.027 0.000 0.800 262 E CB -0.110 29.576 29.700 -0.023 0.000 0.746 262 E HN 0.346 nan 8.360 nan 0.000 0.452 263 A N 0.191 123.006 122.820 -0.007 0.000 1.933 263 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 263 A C 2.458 180.052 177.584 0.017 0.000 1.175 263 A CA 1.762 53.804 52.037 0.008 0.000 0.628 263 A CB -1.329 17.681 19.000 0.017 0.000 0.814 263 A HN 0.417 nan 8.150 nan 0.000 0.444 264 G N -0.011 108.797 108.800 0.014 0.000 2.446 264 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 264 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 264 G C 1.663 176.576 174.900 0.023 0.000 1.168 264 G CA 1.126 46.240 45.100 0.024 0.000 0.771 264 G HN 0.600 nan 8.290 nan 0.000 0.551 265 K N -0.250 120.155 120.400 0.009 0.000 2.097 265 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 265 K C 2.644 179.252 176.600 0.014 0.000 1.050 265 K CA 1.190 57.483 56.287 0.009 0.000 0.938 265 K CB -0.156 32.344 32.500 0.001 0.000 0.718 265 K HN 0.174 nan 8.250 nan 0.000 0.442 266 Q N 0.512 120.320 119.800 0.012 0.000 2.061 266 Q HA -0.098 4.242 4.340 -0.000 0.000 0.204 266 Q C 1.834 177.846 176.000 0.020 0.000 0.984 266 Q CA 2.047 57.858 55.803 0.013 0.000 0.846 266 Q CB -0.175 28.570 28.738 0.011 0.000 0.902 266 Q HN 0.389 nan 8.270 nan 0.000 0.421 267 A N -0.688 122.151 122.820 0.031 0.000 2.238 267 A HA 0.353 4.673 4.320 -0.000 0.000 0.210 267 A C 1.967 179.586 177.584 0.057 0.000 1.179 267 A CA 0.813 52.877 52.037 0.045 0.000 0.827 267 A CB -0.469 18.565 19.000 0.056 0.000 0.856 267 A HN 0.339 nan 8.150 nan 0.000 0.488 268 A N 1.150 124.000 122.820 0.050 0.000 1.870 268 A HA -0.333 3.987 4.320 -0.000 0.000 0.219 268 A C 2.164 179.782 177.584 0.055 0.000 1.224 268 A CA 2.187 54.257 52.037 0.055 0.000 0.650 268 A CB -0.780 18.242 19.000 0.036 0.000 0.836 268 A HN 0.647 nan 8.150 nan 0.000 0.454 269 Q N -0.074 119.747 119.800 0.035 0.000 2.152 269 Q HA -0.261 4.079 4.340 -0.000 0.000 0.206 269 Q C 1.977 177.996 176.000 0.032 0.000 0.985 269 Q CA 2.055 57.874 55.803 0.026 0.000 0.863 269 Q CB -0.617 28.126 28.738 0.009 0.000 0.904 269 Q HN 0.801 nan 8.270 nan 0.000 0.422 270 K N 1.079 121.500 120.400 0.035 0.000 1.980 270 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 270 K C 2.353 179.015 176.600 0.104 0.000 1.043 270 K CA 1.287 57.594 56.287 0.034 0.000 0.938 270 K CB -0.105 32.414 32.500 0.031 0.000 0.724 270 K HN 0.275 nan 8.250 nan 0.000 0.438 271 L N 0.141 121.445 121.223 0.135 0.000 2.191 271 L HA -0.025 4.315 4.340 -0.000 0.000 0.212 271 L C 1.863 178.865 176.870 0.219 0.000 1.103 271 L CA 1.500 56.459 54.840 0.199 0.000 0.769 271 L CB -0.675 41.507 42.059 0.205 0.000 0.908 271 L HN 0.132 nan 8.230 nan 0.000 0.438 272 E N -0.231 120.061 120.200 0.153 0.000 2.072 272 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 272 E C 2.282 178.947 176.600 0.108 0.000 0.985 272 E CA 0.890 57.363 56.400 0.122 0.000 0.801 272 E CB -0.180 29.568 29.700 0.080 0.000 0.750 272 E HN 0.510 nan 8.360 nan 0.000 0.452 273 Q N -0.000 119.861 119.800 0.101 0.000 2.084 273 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 273 Q C 2.022 178.106 176.000 0.139 0.000 0.978 273 Q CA 1.067 56.919 55.803 0.083 0.000 0.844 273 Q CB -0.269 28.497 28.738 0.046 0.000 0.898 273 Q HN 0.244 nan 8.270 nan 0.000 0.426 274 F N 0.597 120.554 119.950 0.010 0.000 2.075 274 F HA -0.194 4.333 4.527 -0.000 0.000 0.297 274 F C 2.212 178.032 175.800 0.033 0.000 1.113 274 F CA 1.081 59.096 58.000 0.025 0.000 1.218 274 F CB -0.601 38.426 39.000 0.046 0.000 0.984 274 F HN -0.171 nan 8.300 nan 0.000 0.472 275 V N 0.369 120.272 119.914 -0.018 0.000 2.407 275 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 275 V C 2.686 178.743 176.094 -0.061 0.000 1.055 275 V CA 1.947 64.213 62.300 -0.057 0.000 1.049 275 V CB -1.314 30.598 31.823 0.148 0.000 0.662 275 V HN 0.568 nan 8.190 nan 0.000 0.455 276 S N 0.136 115.830 115.700 -0.010 0.000 2.368 276 S HA -0.152 4.318 4.470 -0.000 0.000 0.225 276 S C 2.015 176.589 174.600 -0.043 0.000 1.030 276 S CA 1.484 59.675 58.200 -0.015 0.000 0.999 276 S CB -0.663 62.541 63.200 0.008 0.000 0.844 276 S HN 0.497 nan 8.310 nan 0.000 0.459 277 L N 0.086 121.281 121.223 -0.046 0.000 2.083 277 L HA -0.008 4.332 4.340 -0.000 0.000 0.209 277 L C 2.579 179.382 176.870 -0.111 0.000 1.083 277 L CA 0.743 55.552 54.840 -0.052 0.000 0.752 277 L CB -0.523 41.533 42.059 -0.004 0.000 0.899 277 L HN 0.306 nan 8.230 nan 0.000 0.433 278 L N -0.734 120.359 121.223 -0.218 0.000 2.191 278 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 278 L C 2.445 179.203 176.870 -0.186 0.000 1.103 278 L CA 1.512 56.177 54.840 -0.290 0.000 0.769 278 L CB -0.448 41.319 42.059 -0.488 0.000 0.908 278 L HN 0.228 nan 8.230 nan 0.000 0.438 279 M N -1.344 118.183 119.600 -0.122 0.000 2.267 279 M HA -0.153 4.327 4.480 -0.000 0.000 0.263 279 M C 2.309 178.567 176.300 -0.069 0.000 1.063 279 M CA 1.544 56.796 55.300 -0.080 0.000 1.090 279 M CB -1.473 31.097 32.600 -0.050 0.000 1.392 279 M HN 0.349 nan 8.290 nan 0.000 0.422 280 A N -0.493 122.287 122.820 -0.068 0.000 2.067 280 A HA -0.012 4.308 4.320 -0.000 0.000 0.219 280 A C 1.226 178.776 177.584 -0.056 0.000 1.158 280 A CA 0.802 52.808 52.037 -0.051 0.000 0.661 280 A CB -0.320 18.656 19.000 -0.041 0.000 0.801 280 A HN 0.424 nan 8.150 nan 0.000 0.452 281 S N -0.132 115.519 115.700 -0.082 0.000 2.442 281 S HA 0.668 5.138 4.470 -0.000 0.000 0.297 281 S C -0.201 174.345 174.600 -0.090 0.000 1.131 281 S CA -0.352 57.797 58.200 -0.084 0.000 1.092 281 S CB 0.719 63.854 63.200 -0.109 0.000 0.998 281 S HN 0.489 nan 8.310 nan 0.000 0.478 282 I N 0.000 120.532 120.570 -0.063 0.000 2.984 282 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 282 I CA 0.000 61.269 61.300 -0.052 0.000 1.566 282 I CB 0.000 37.977 38.000 -0.039 0.000 1.214 282 I HN 0.000 nan 8.210 nan 0.000 0.494