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 1a9t_1_A DATA FIRST_RESID 1 DATA SEQUENCE MANGYTYEDY 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 SIPV 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 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 A N 2.361 125.122 122.820 -0.098 0.000 2.311 2 A HA 0.539 4.859 4.320 -0.000 0.000 0.272 2 A C -0.007 177.172 177.584 -0.675 0.000 1.438 2 A CA -0.001 51.932 52.037 -0.173 0.000 0.819 2 A CB -0.155 18.772 19.000 -0.123 0.000 1.336 2 A HN 0.909 nan 8.150 nan 0.000 0.528 3 N N -0.353 117.895 118.700 -0.754 0.000 2.301 3 N HA 0.103 4.843 4.740 -0.000 0.000 0.267 3 N C 0.884 175.686 175.510 -1.180 0.000 1.304 3 N CA 1.013 53.332 53.050 -1.217 0.000 0.851 3 N CB 0.544 38.841 38.487 -0.317 0.000 1.070 3 N HN 0.612 nan 8.380 nan 0.000 0.483 4 G N 2.469 110.063 108.800 -2.011 0.000 3.042 4 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.212 4 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.212 4 G C -0.357 174.144 174.900 -0.664 0.000 1.166 4 G CA 0.033 44.442 45.100 -1.152 0.000 0.767 4 G HN 0.524 nan 8.290 nan 0.000 0.546 5 Y N 1.760 121.830 120.300 -0.382 0.000 2.313 5 Y HA 0.437 4.987 4.550 -0.000 0.000 0.332 5 Y C 1.064 176.940 175.900 -0.040 0.000 1.071 5 Y CA -1.211 56.765 58.100 -0.207 0.000 1.169 5 Y CB 1.212 39.506 38.460 -0.278 0.000 1.192 5 Y HN 0.005 nan 8.280 nan 0.000 0.487 6 T N -0.995 113.654 114.554 0.158 0.000 2.927 6 T HA 0.128 4.478 4.350 -0.000 0.000 0.281 6 T C 0.841 175.772 174.700 0.385 0.000 0.998 6 T CA -0.569 61.666 62.100 0.226 0.000 1.019 6 T CB 0.687 69.635 68.868 0.134 0.000 1.061 6 T HN 0.664 nan 8.240 nan 0.000 0.518 7 Y N 1.273 121.763 120.300 0.316 0.000 2.193 7 Y HA -0.166 4.384 4.550 0.000 0.000 0.285 7 Y C 2.233 178.308 175.900 0.293 0.000 1.166 7 Y CA 2.084 60.399 58.100 0.358 0.000 1.181 7 Y CB -0.336 38.160 38.460 0.061 0.000 0.976 7 Y HN 0.780 nan 8.280 nan 0.000 0.520 8 E N 0.190 120.552 120.200 0.271 0.000 2.153 8 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 8 E C 1.785 178.434 176.600 0.081 0.000 0.988 8 E CA 1.417 57.907 56.400 0.150 0.000 0.811 8 E CB -0.306 29.481 29.700 0.145 0.000 0.746 8 E HN 0.537 nan 8.360 nan 0.000 0.466 9 D N -0.512 119.930 120.400 0.069 0.000 2.144 9 D HA -0.153 4.487 4.640 -0.000 0.000 0.199 9 D C 1.661 177.957 176.300 -0.006 0.000 0.984 9 D CA 1.012 55.018 54.000 0.010 0.000 0.834 9 D CB -0.230 40.564 40.800 -0.010 0.000 0.955 9 D HN 0.305 nan 8.370 nan 0.000 0.465 10 Y N 1.645 121.969 120.300 0.041 0.000 2.163 10 Y HA -0.175 4.375 4.550 -0.000 0.000 0.288 10 Y C 2.736 178.558 175.900 -0.131 0.000 1.136 10 Y CA 1.258 59.284 58.100 -0.124 0.000 1.147 10 Y CB -0.634 37.728 38.460 -0.163 0.000 0.987 10 Y HN 0.084 nan 8.280 nan 0.000 0.509 11 Q N 0.024 119.817 119.800 -0.012 0.000 2.170 11 Q HA -0.188 4.152 4.340 -0.000 0.000 0.203 11 Q C 1.119 177.155 176.000 0.059 0.000 0.976 11 Q CA 1.742 57.532 55.803 -0.022 0.000 0.858 11 Q CB -0.378 28.313 28.738 -0.077 0.000 0.907 11 Q HN 0.323 nan 8.270 nan 0.000 0.433 12 D N 1.127 121.573 120.400 0.076 0.000 2.104 12 D HA -0.120 4.520 4.640 -0.000 0.000 0.194 12 D C 1.873 178.266 176.300 0.156 0.000 0.994 12 D CA 2.070 56.136 54.000 0.111 0.000 0.830 12 D CB -0.378 40.477 40.800 0.092 0.000 0.959 12 D HN 0.332 nan 8.370 nan 0.000 0.452 13 T N 0.535 115.176 114.554 0.145 0.000 2.746 13 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 13 T C 1.979 176.806 174.700 0.212 0.000 1.039 13 T CA 1.455 63.665 62.100 0.184 0.000 1.142 13 T CB -0.279 68.727 68.868 0.230 0.000 0.866 13 T HN 0.192 nan 8.240 nan 0.000 0.444 14 A N 1.926 124.832 122.820 0.143 0.000 1.902 14 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 14 A C 2.307 179.986 177.584 0.158 0.000 1.181 14 A CA 1.191 53.315 52.037 0.144 0.000 0.623 14 A CB -0.288 18.766 19.000 0.090 0.000 0.818 14 A HN 0.220 nan 8.150 nan 0.000 0.443 15 K N -1.338 119.153 120.400 0.151 0.000 2.057 15 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 15 K C 1.711 178.415 176.600 0.172 0.000 1.049 15 K CA 1.369 57.736 56.287 0.133 0.000 0.931 15 K CB -0.595 31.979 32.500 0.123 0.000 0.714 15 K HN 0.770 nan 8.250 nan 0.000 0.440 16 W N 1.911 123.247 121.300 0.060 0.000 2.355 16 W HA -0.155 4.505 4.660 -0.000 0.000 0.309 16 W C 1.841 178.410 176.519 0.083 0.000 1.206 16 W CA 1.324 58.725 57.345 0.093 0.000 1.284 16 W CB -0.261 29.209 29.460 0.017 0.000 1.145 16 W HN -0.056 nan 8.180 nan 0.000 0.502 17 L N -0.039 121.355 121.223 0.285 0.000 2.046 17 L HA -0.251 4.089 4.340 -0.000 0.000 0.208 17 L C 2.487 179.300 176.870 -0.096 0.000 1.077 17 L CA 1.218 56.078 54.840 0.034 0.000 0.747 17 L CB -1.048 41.123 42.059 0.188 0.000 0.896 17 L HN 0.039 nan 8.230 nan 0.000 0.432 18 L N -0.958 120.259 121.223 -0.011 0.000 2.131 18 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 18 L C 2.378 179.181 176.870 -0.111 0.000 1.092 18 L CA 0.966 55.778 54.840 -0.048 0.000 0.759 18 L CB -0.402 41.660 42.059 0.006 0.000 0.903 18 L HN 0.195 nan 8.230 nan 0.000 0.435 19 S N -2.178 113.436 115.700 -0.143 0.000 2.562 19 S HA -0.005 4.465 4.470 -0.000 0.000 0.221 19 S C 1.255 175.543 174.600 -0.521 0.000 0.975 19 S CA 0.301 58.331 58.200 -0.282 0.000 0.918 19 S CB -0.151 62.873 63.200 -0.293 0.000 0.772 19 S HN 0.466 nan 8.310 nan 0.000 0.531 20 H N -0.186 118.652 119.070 -0.386 0.000 2.893 20 H HA 0.302 4.858 4.556 -0.000 0.000 0.270 20 H C 0.158 175.431 175.328 -0.092 0.000 1.095 20 H CA 0.233 56.093 56.048 -0.312 0.000 1.186 20 H CB 0.910 30.321 29.762 -0.585 0.000 1.562 20 H HN 0.198 nan 8.280 nan 0.000 0.536 21 T N 0.650 115.148 114.554 -0.093 0.000 2.889 21 T HA 0.057 4.407 4.350 -0.000 0.000 0.315 21 T C 0.508 175.123 174.700 -0.141 0.000 1.291 21 T CA -0.621 61.406 62.100 -0.121 0.000 1.028 21 T CB 2.143 70.847 68.868 -0.272 0.000 1.235 21 T HN 0.287 nan 8.240 nan 0.000 0.491 22 E N 2.310 122.449 120.200 -0.102 0.000 2.447 22 E HA 0.065 4.415 4.350 -0.000 0.000 0.195 22 E C -0.023 176.543 176.600 -0.055 0.000 1.028 22 E CA 0.073 56.430 56.400 -0.071 0.000 0.876 22 E CB 0.207 29.878 29.700 -0.048 0.000 0.885 22 E HN 0.537 nan 8.360 nan 0.000 0.500 23 Q N 1.514 121.269 119.800 -0.075 0.000 2.311 23 Q HA 0.143 4.483 4.340 -0.000 0.000 0.272 23 Q C -0.147 175.870 176.000 0.029 0.000 1.012 23 Q CA 0.372 56.174 55.803 -0.001 0.000 0.891 23 Q CB 0.813 29.590 28.738 0.065 0.000 1.201 23 Q HN 0.083 nan 8.270 nan 0.000 0.391 24 R N 3.479 124.025 120.500 0.077 0.000 2.443 24 R HA 0.340 4.680 4.340 -0.000 0.000 0.287 24 R C -2.273 174.093 176.300 0.109 0.000 1.425 24 R CA -1.665 54.489 56.100 0.090 0.000 1.300 24 R CB 0.889 31.218 30.300 0.050 0.000 1.129 24 R HN 0.473 nan 8.270 nan 0.000 0.577 25 P HA 0.097 nan 4.420 nan 0.000 0.275 25 P C -0.087 177.235 177.300 0.037 0.000 1.228 25 P CA -0.178 62.977 63.100 0.093 0.000 0.786 25 P CB 1.108 32.860 31.700 0.088 0.000 0.927 26 Q N 0.590 120.392 119.800 0.003 0.000 2.378 26 Q HA 0.231 4.571 4.340 -0.000 0.000 0.229 26 Q C -0.062 175.915 176.000 -0.039 0.000 0.882 26 Q CA 0.055 55.853 55.803 -0.007 0.000 0.936 26 Q CB 0.397 29.133 28.738 -0.003 0.000 1.092 26 Q HN 0.156 nan 8.270 nan 0.000 0.535 27 V N 1.220 121.093 119.914 -0.068 0.000 2.680 27 V HA 0.791 4.911 4.120 -0.000 0.000 0.309 27 V C -0.668 175.309 176.094 -0.194 0.000 1.052 27 V CA -0.718 61.523 62.300 -0.099 0.000 0.908 27 V CB 1.625 33.404 31.823 -0.074 0.000 1.001 27 V HN 0.332 nan 8.190 nan 0.000 0.431 28 A N 3.669 126.339 122.820 -0.250 0.000 2.355 28 A HA 0.908 5.228 4.320 -0.000 0.000 0.317 28 A C -1.090 176.338 177.584 -0.260 0.000 1.094 28 A CA -0.564 51.198 52.037 -0.458 0.000 0.764 28 A CB 1.763 20.279 19.000 -0.806 0.000 1.230 28 A HN 0.684 nan 8.150 nan 0.000 0.448 29 V N 3.257 123.031 119.914 -0.233 0.000 2.588 29 V HA 0.442 4.562 4.120 -0.000 0.000 0.304 29 V C -0.526 175.523 176.094 -0.074 0.000 1.042 29 V CA -0.245 61.989 62.300 -0.110 0.000 0.877 29 V CB 1.668 33.452 31.823 -0.065 0.000 0.996 29 V HN 0.761 nan 8.190 nan 0.000 0.425 30 I N 3.603 124.141 120.570 -0.053 0.000 2.355 30 I HA 0.383 4.553 4.170 -0.000 0.000 0.288 30 I C -0.388 175.695 176.117 -0.057 0.000 0.999 30 I CA -0.207 61.077 61.300 -0.026 0.000 1.163 30 I CB 1.378 39.361 38.000 -0.028 0.000 1.316 30 I HN 0.532 nan 8.210 nan 0.000 0.454 31 C N 5.429 124.716 119.300 -0.022 0.000 2.347 31 C HA 0.616 5.076 4.460 -0.000 0.000 0.353 31 C C 1.229 176.213 174.990 -0.010 0.000 1.273 31 C CA -0.477 58.525 59.018 -0.028 0.000 1.861 31 C CB 0.090 27.822 27.740 -0.014 0.000 2.420 31 C HN 0.948 nan 8.230 nan 0.000 0.542 32 G N 2.011 110.803 108.800 -0.014 0.000 2.510 32 G HA2 0.418 4.378 3.960 -0.000 0.000 0.280 32 G HA3 0.418 4.378 3.960 -0.000 0.000 0.280 32 G C -0.209 174.658 174.900 -0.055 0.000 1.386 32 G CA -0.300 44.841 45.100 0.069 0.000 1.047 32 G HN 0.733 nan 8.290 nan 0.000 0.527 33 S N -0.517 115.220 115.700 0.061 0.000 2.544 33 S HA 0.371 4.841 4.470 -0.000 0.000 0.290 33 S C 1.384 175.966 174.600 -0.030 0.000 1.276 33 S CA 0.945 59.130 58.200 -0.024 0.000 1.075 33 S CB 0.445 63.817 63.200 0.287 0.000 0.849 33 S HN 1.908 nan 8.310 nan 0.000 0.494 34 G N 2.672 111.417 108.800 -0.092 0.000 2.168 34 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.257 34 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.257 34 G C 0.349 175.239 174.900 -0.016 0.000 0.997 34 G CA 0.428 45.499 45.100 -0.047 0.000 0.708 34 G HN 0.679 nan 8.290 nan 0.000 0.520 35 L N -0.108 121.098 121.223 -0.028 0.000 2.808 35 L HA 0.325 4.665 4.340 -0.000 0.000 0.246 35 L C 2.458 179.328 176.870 -0.000 0.000 1.153 35 L CA 0.439 55.287 54.840 0.014 0.000 0.956 35 L CB 0.178 42.257 42.059 0.033 0.000 1.270 35 L HN 0.204 nan 8.230 nan 0.000 0.528 36 G N 0.452 109.231 108.800 -0.034 0.000 2.535 36 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.218 36 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.218 36 G C 1.467 176.364 174.900 -0.005 0.000 1.122 36 G CA 0.719 45.802 45.100 -0.028 0.000 0.769 36 G HN 0.473 nan 8.290 nan 0.000 0.549 37 G N 0.814 109.619 108.800 0.007 0.000 2.509 37 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.218 37 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.218 37 G C 1.643 176.558 174.900 0.025 0.000 1.124 37 G CA 0.302 45.412 45.100 0.015 0.000 0.776 37 G HN 0.455 nan 8.290 nan 0.000 0.547 38 L N 0.375 121.620 121.223 0.037 0.000 2.187 38 L HA -0.107 4.233 4.340 -0.000 0.000 0.213 38 L C 2.772 179.658 176.870 0.026 0.000 1.100 38 L CA 0.279 55.147 54.840 0.046 0.000 0.765 38 L CB -0.344 41.755 42.059 0.065 0.000 0.904 38 L HN 0.081 nan 8.230 nan 0.000 0.437 39 V N -0.134 119.788 119.914 0.014 0.000 2.626 39 V HA -0.210 3.910 4.120 -0.000 0.000 0.252 39 V C 1.960 178.059 176.094 0.008 0.000 1.067 39 V CA 1.344 63.647 62.300 0.006 0.000 1.081 39 V CB -0.655 31.168 31.823 -0.001 0.000 0.686 39 V HN 0.526 nan 8.190 nan 0.000 0.468 40 N N 0.431 119.137 118.700 0.010 0.000 2.519 40 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 40 N C 1.435 176.951 175.510 0.010 0.000 1.062 40 N CA 0.793 53.848 53.050 0.008 0.000 0.910 40 N CB -0.107 38.386 38.487 0.009 0.000 0.958 40 N HN 0.412 nan 8.380 nan 0.000 0.445 41 K N 0.304 120.711 120.400 0.012 0.000 2.374 41 K HA 0.213 4.533 4.320 -0.000 0.000 0.196 41 K C 0.453 177.059 176.600 0.009 0.000 1.023 41 K CA -0.130 56.163 56.287 0.011 0.000 1.103 41 K CB 0.390 32.899 32.500 0.014 0.000 0.848 41 K HN 0.196 nan 8.250 nan 0.000 0.528 42 L N 2.276 123.505 121.223 0.010 0.000 2.380 42 L HA 0.122 4.462 4.340 -0.000 0.000 0.273 42 L C 0.671 177.549 176.870 0.014 0.000 1.138 42 L CA -0.164 54.684 54.840 0.014 0.000 0.832 42 L CB 0.726 42.796 42.059 0.018 0.000 1.124 42 L HN 0.058 nan 8.230 nan 0.000 0.454 43 T N -0.796 113.768 114.554 0.016 0.000 2.895 43 T HA 0.344 4.694 4.350 -0.000 0.000 0.283 43 T C -0.030 174.683 174.700 0.022 0.000 1.014 43 T CA -0.722 61.386 62.100 0.014 0.000 1.037 43 T CB 1.685 70.558 68.868 0.010 0.000 1.006 43 T HN 0.668 nan 8.240 nan 0.000 0.468 44 Q N -0.733 119.077 119.800 0.017 0.000 2.475 44 Q HA -0.182 4.158 4.340 -0.000 0.000 0.280 44 Q C 0.243 176.263 176.000 0.035 0.000 1.234 44 Q CA 0.438 56.253 55.803 0.019 0.000 0.873 44 Q CB -2.202 26.549 28.738 0.021 0.000 1.256 44 Q HN 1.097 nan 8.270 nan 0.000 0.475 45 A N 1.035 123.874 122.820 0.032 0.000 2.425 45 A HA 0.380 4.700 4.320 -0.000 0.000 0.249 45 A C 0.127 177.730 177.584 0.030 0.000 1.084 45 A CA 0.196 52.263 52.037 0.050 0.000 0.781 45 A CB 0.755 19.775 19.000 0.033 0.000 1.019 45 A HN 0.345 nan 8.150 nan 0.000 0.490 46 Q N 1.150 120.991 119.800 0.067 0.000 2.321 46 Q HA 0.514 4.854 4.340 -0.000 0.000 0.270 46 Q C -1.176 174.807 176.000 -0.029 0.000 1.032 46 Q CA -0.403 55.379 55.803 -0.036 0.000 0.784 46 Q CB 1.725 30.429 28.738 -0.057 0.000 1.264 46 Q HN 0.702 nan 8.270 nan 0.000 0.448 47 T N 3.417 117.856 114.554 -0.192 0.000 2.855 47 T HA 0.615 4.965 4.350 -0.000 0.000 0.281 47 T C -1.175 173.321 174.700 -0.340 0.000 1.007 47 T CA -0.237 61.785 62.100 -0.130 0.000 1.009 47 T CB 0.474 69.299 68.868 -0.071 0.000 0.983 47 T HN 0.360 nan 8.240 nan 0.000 0.455 48 F N 1.211 121.246 119.950 0.140 0.000 2.539 48 F HA 0.351 4.878 4.527 0.000 0.000 0.318 48 F C 0.269 176.095 175.800 0.043 0.000 1.135 48 F CA -1.272 56.812 58.000 0.139 0.000 0.915 48 F CB 1.586 40.730 39.000 0.239 0.000 1.176 48 F HN 0.503 nan 8.300 nan 0.000 0.440 49 D N 1.476 121.986 120.400 0.182 0.000 2.345 49 D HA 0.081 4.721 4.640 -0.000 0.000 0.247 49 D C 0.796 177.171 176.300 0.124 0.000 1.108 49 D CA 0.097 54.130 54.000 0.056 0.000 0.894 49 D CB 0.712 41.543 40.800 0.051 0.000 1.203 49 D HN 0.377 nan 8.370 nan 0.000 0.430 50 Y N 1.334 121.660 120.300 0.042 0.000 2.241 50 Y HA -0.212 4.338 4.550 0.000 0.000 0.286 50 Y C 2.632 178.545 175.900 0.022 0.000 1.166 50 Y CA 1.217 59.322 58.100 0.008 0.000 1.203 50 Y CB -1.236 37.372 38.460 0.247 0.000 0.977 50 Y HN 0.473 nan 8.280 nan 0.000 0.529 51 S N 0.129 115.945 115.700 0.193 0.000 2.474 51 S HA -0.183 4.287 4.470 -0.000 0.000 0.235 51 S C 1.462 176.077 174.600 0.025 0.000 0.997 51 S CA 1.168 59.429 58.200 0.103 0.000 0.949 51 S CB -0.553 62.700 63.200 0.089 0.000 0.766 51 S HN 0.773 nan 8.310 nan 0.000 0.517 52 E N 0.552 120.759 120.200 0.012 0.000 2.472 52 E HA 0.229 4.579 4.350 -0.000 0.000 0.196 52 E C 0.113 176.487 176.600 -0.377 0.000 1.033 52 E CA -0.255 56.109 56.400 -0.059 0.000 0.886 52 E CB -0.140 29.623 29.700 0.106 0.000 0.944 52 E HN 0.557 nan 8.360 nan 0.000 0.492 53 I N 3.139 123.468 120.570 -0.401 0.000 2.325 53 I HA 0.256 4.426 4.170 -0.000 0.000 0.291 53 I C -2.243 173.601 176.117 -0.454 0.000 1.019 53 I CA -2.719 58.142 61.300 -0.733 0.000 1.302 53 I CB 0.938 38.641 38.000 -0.496 0.000 1.401 53 I HN -0.185 nan 8.210 nan 0.000 0.485 54 P HA 0.003 nan 4.420 nan 0.000 0.264 54 P C -0.064 177.170 177.300 -0.110 0.000 1.183 54 P CA 0.578 63.484 63.100 -0.322 0.000 0.763 54 P CB 0.200 31.687 31.700 -0.356 0.000 0.807 55 N N -1.383 117.237 118.700 -0.134 0.000 2.955 55 N HA -0.247 4.493 4.740 -0.000 0.000 0.230 55 N C -0.277 174.941 175.510 -0.485 0.000 0.891 55 N CA 0.247 53.128 53.050 -0.281 0.000 1.002 55 N CB -1.707 36.573 38.487 -0.344 0.000 1.063 55 N HN 0.309 nan 8.380 nan 0.000 0.601 56 F N 1.634 121.409 119.950 -0.292 0.000 2.443 56 F HA 0.309 4.836 4.527 0.000 0.000 0.353 56 F C -1.464 174.138 175.800 -0.329 0.000 1.101 56 F CA -1.456 56.404 58.000 -0.233 0.000 1.226 56 F CB 0.682 39.638 39.000 -0.073 0.000 1.140 56 F HN -0.151 nan 8.300 nan 0.000 0.557 57 P HA 0.203 nan 4.420 nan 0.000 0.289 57 P C -1.218 175.904 177.300 -0.298 0.000 1.299 57 P CA -0.424 62.256 63.100 -0.700 0.000 0.766 57 P CB 0.594 31.269 31.700 -1.707 0.000 1.226 58 E N -0.523 119.625 120.200 -0.086 0.000 2.272 58 E HA 0.289 4.639 4.350 -0.000 0.000 0.269 58 E C -0.892 176.082 176.600 0.623 0.000 0.877 58 E CA -0.409 56.247 56.400 0.427 0.000 0.755 58 E CB 1.782 31.663 29.700 0.302 0.000 1.192 58 E HN 0.378 nan 8.360 nan 0.000 0.422 59 S N 0.716 116.879 115.700 0.771 0.000 2.499 59 S HA 0.219 4.689 4.470 -0.000 0.000 0.275 59 S C 0.866 175.682 174.600 0.360 0.000 1.257 59 S CA -0.338 58.197 58.200 0.560 0.000 1.050 59 S CB 0.731 64.186 63.200 0.425 0.000 0.937 59 S HN 0.530 nan 8.310 nan 0.000 0.490 60 T N -0.983 113.748 114.554 0.294 0.000 3.044 60 T HA 0.249 4.599 4.350 -0.000 0.000 0.260 60 T C 0.177 174.975 174.700 0.163 0.000 1.019 60 T CA -0.284 61.931 62.100 0.192 0.000 0.921 60 T CB -0.185 68.762 68.868 0.131 0.000 1.053 60 T HN 0.437 nan 8.240 nan 0.000 0.533 61 V N 3.488 123.511 119.914 0.182 0.000 2.465 61 V HA 0.385 4.505 4.120 -0.000 0.000 0.279 61 V C -2.391 173.902 176.094 0.332 0.000 1.045 61 V CA -2.292 60.118 62.300 0.184 0.000 0.938 61 V CB 1.219 33.078 31.823 0.061 0.000 0.986 61 V HN 0.186 nan 8.190 nan 0.000 0.467 62 P HA 0.239 nan 4.420 nan 0.000 0.263 62 P C 0.844 178.396 177.300 0.419 0.000 1.195 62 P CA 1.236 64.523 63.100 0.311 0.000 0.762 62 P CB 0.527 32.402 31.700 0.290 0.000 0.799 63 G N 2.177 111.117 108.800 0.234 0.000 2.184 63 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.206 63 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.206 63 G C -0.273 174.539 174.900 -0.146 0.000 0.995 63 G CA -0.448 44.690 45.100 0.064 0.000 0.651 63 G HN 0.645 nan 8.290 nan 0.000 0.511 64 H N -0.384 118.770 119.070 0.140 0.000 2.953 64 H HA 0.666 5.222 4.556 0.000 0.000 0.290 64 H C 1.087 176.460 175.328 0.074 0.000 1.113 64 H CA 0.303 56.423 56.048 0.119 0.000 1.454 64 H CB 1.315 31.185 29.762 0.180 0.000 1.525 64 H HN 0.291 nan 8.280 nan 0.000 0.505 65 A N 2.938 125.801 122.820 0.072 0.000 1.940 65 A HA 0.128 4.448 4.320 -0.000 0.000 0.219 65 A C 1.836 179.379 177.584 -0.069 0.000 1.176 65 A CA 1.186 53.225 52.037 0.004 0.000 0.631 65 A CB -0.693 18.282 19.000 -0.041 0.000 0.814 65 A HN 1.153 nan 8.150 nan 0.000 0.446 66 G N -1.243 107.441 108.800 -0.193 0.000 2.370 66 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.268 66 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.268 66 G C -0.184 174.035 174.900 -1.135 0.000 1.122 66 G CA 0.209 44.937 45.100 -0.620 0.000 0.963 66 G HN 0.719 nan 8.290 nan 0.000 0.500 67 R N -0.750 119.126 120.500 -1.039 0.000 2.651 67 R HA 0.628 4.968 4.340 -0.000 0.000 0.278 67 R C -0.481 175.712 176.300 -0.178 0.000 1.010 67 R CA -0.909 54.871 56.100 -0.534 0.000 0.896 67 R CB 1.834 32.011 30.300 -0.205 0.000 1.211 67 R HN 0.184 nan 8.270 nan 0.000 0.456 68 L N 3.837 125.129 121.223 0.114 0.000 2.272 68 L HA 0.552 4.892 4.340 -0.000 0.000 0.289 68 L C -1.056 175.922 176.870 0.179 0.000 1.032 68 L CA -0.816 54.169 54.840 0.241 0.000 0.810 68 L CB 1.613 43.844 42.059 0.286 0.000 1.205 68 L HN 0.411 nan 8.230 nan 0.000 0.422 69 V N 4.620 124.557 119.914 0.037 0.000 2.487 69 V HA 0.422 4.542 4.120 -0.000 0.000 0.298 69 V C -0.420 175.646 176.094 -0.047 0.000 1.028 69 V CA -0.627 61.709 62.300 0.059 0.000 0.860 69 V CB 1.629 33.468 31.823 0.026 0.000 0.991 69 V HN 0.415 nan 8.190 nan 0.000 0.427 70 F N 2.362 122.373 119.950 0.103 0.000 2.425 70 F HA 0.914 5.441 4.527 -0.000 0.000 0.331 70 F C 0.892 176.716 175.800 0.039 0.000 1.085 70 F CA 0.076 58.126 58.000 0.082 0.000 1.028 70 F CB 2.127 41.205 39.000 0.130 0.000 1.177 70 F HN 0.756 nan 8.300 nan 0.000 0.487 71 G N 1.959 110.872 108.800 0.188 0.000 2.349 71 G HA2 0.436 4.396 3.960 -0.000 0.000 0.294 71 G HA3 0.436 4.396 3.960 -0.000 0.000 0.294 71 G C -2.225 172.715 174.900 0.067 0.000 1.380 71 G CA -0.909 44.255 45.100 0.106 0.000 0.811 71 G HN 0.298 nan 8.290 nan 0.000 0.519 72 I N 0.766 121.362 120.570 0.043 0.000 2.336 72 I HA 0.487 4.657 4.170 -0.000 0.000 0.292 72 I C -0.706 175.419 176.117 0.013 0.000 0.991 72 I CA -0.763 60.553 61.300 0.026 0.000 1.227 72 I CB 1.112 39.124 38.000 0.021 0.000 1.366 72 I HN 0.369 nan 8.210 nan 0.000 0.466 73 L N 7.833 129.058 121.223 0.003 0.000 2.342 73 L HA 0.450 4.790 4.340 -0.000 0.000 0.276 73 L C 0.310 177.174 176.870 -0.010 0.000 0.997 73 L CA -0.032 54.806 54.840 -0.004 0.000 0.838 73 L CB 0.452 42.505 42.059 -0.009 0.000 1.224 73 L HN 0.655 nan 8.230 nan 0.000 0.416 74 N N 4.182 122.877 118.700 -0.009 0.000 2.714 74 N HA -0.197 4.543 4.740 -0.000 0.000 0.252 74 N C 0.993 176.495 175.510 -0.014 0.000 1.014 74 N CA 1.708 54.751 53.050 -0.013 0.000 0.735 74 N CB -0.914 37.561 38.487 -0.020 0.000 0.924 74 N HN 1.299 nan 8.380 nan 0.000 0.540 75 G N -1.593 107.202 108.800 -0.008 0.000 2.284 75 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.247 75 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.247 75 G C 0.078 174.974 174.900 -0.007 0.000 1.012 75 G CA 0.439 45.535 45.100 -0.007 0.000 0.618 75 G HN 0.490 nan 8.290 nan 0.000 0.521 76 R N 1.092 121.585 120.500 -0.011 0.000 2.368 76 R HA 0.689 5.029 4.340 -0.000 0.000 0.302 76 R C 0.433 176.732 176.300 -0.003 0.000 1.002 76 R CA 0.249 56.342 56.100 -0.012 0.000 0.929 76 R CB 1.217 31.502 30.300 -0.026 0.000 1.073 76 R HN 0.654 nan 8.270 nan 0.000 0.464 77 A N 2.806 125.631 122.820 0.007 0.000 2.354 77 A HA 0.414 4.734 4.320 -0.000 0.000 0.281 77 A C 0.382 177.974 177.584 0.012 0.000 1.174 77 A CA -0.472 51.582 52.037 0.027 0.000 0.828 77 A CB -0.143 18.884 19.000 0.045 0.000 1.099 77 A HN 0.922 nan 8.150 nan 0.000 0.516 78 C N 0.902 120.206 119.300 0.006 0.000 3.236 78 C HA 0.863 5.323 4.460 -0.000 0.000 0.312 78 C C -0.576 174.344 174.990 -0.116 0.000 1.374 78 C CA -0.752 58.229 59.018 -0.061 0.000 1.455 78 C CB 0.930 28.622 27.740 -0.080 0.000 1.834 78 C HN 1.206 nan 8.230 nan 0.000 0.460 79 V N 2.567 122.308 119.914 -0.288 0.000 2.588 79 V HA 0.745 4.865 4.120 -0.000 0.000 0.304 79 V C -0.681 175.168 176.094 -0.409 0.000 1.042 79 V CA -0.467 61.522 62.300 -0.518 0.000 0.877 79 V CB 1.816 33.116 31.823 -0.871 0.000 0.996 79 V HN 1.003 nan 8.190 nan 0.000 0.425 80 M N 6.835 126.272 119.600 -0.271 0.000 2.465 80 M HA 0.564 5.044 4.480 -0.000 0.000 0.316 80 M C -0.791 175.507 176.300 -0.004 0.000 1.121 80 M CA -0.515 54.708 55.300 -0.128 0.000 0.934 80 M CB 2.418 34.977 32.600 -0.068 0.000 1.692 80 M HN 0.455 nan 8.290 nan 0.000 0.444 81 M N 2.416 122.065 119.600 0.082 0.000 2.111 81 M HA 0.212 4.692 4.480 -0.000 0.000 0.351 81 M C -0.205 176.177 176.300 0.138 0.000 1.214 81 M CA -0.111 55.325 55.300 0.227 0.000 1.120 81 M CB 0.870 33.619 32.600 0.249 0.000 1.443 81 M HN 0.602 nan 8.290 nan 0.000 0.429 82 Q N 3.413 123.273 119.800 0.100 0.000 2.664 82 Q HA 0.424 4.764 4.340 -0.000 0.000 0.223 82 Q C -0.265 175.761 176.000 0.043 0.000 1.298 82 Q CA -0.095 55.722 55.803 0.023 0.000 0.965 82 Q CB 0.298 29.020 28.738 -0.028 0.000 1.510 82 Q HN 0.940 nan 8.270 nan 0.000 0.567 83 G N 2.473 111.336 108.800 0.105 0.000 2.742 83 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.686 83 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.686 83 G C -1.043 173.959 174.900 0.171 0.000 1.220 83 G CA -0.523 44.731 45.100 0.257 0.000 0.783 83 G HN 0.693 nan 8.290 nan 0.000 0.646 84 R N -0.389 120.172 120.500 0.101 0.000 3.076 84 R HA 0.936 5.276 4.340 -0.000 0.000 0.239 84 R C -0.887 174.922 176.300 -0.819 0.000 1.392 84 R CA -1.104 54.671 56.100 -0.542 0.000 1.044 84 R CB 0.824 30.899 30.300 -0.374 0.000 1.389 84 R HN 0.480 nan 8.270 nan 0.000 0.498 85 F N -0.711 119.032 119.950 -0.345 0.000 2.507 85 F HA 0.537 5.064 4.527 -0.000 0.000 0.327 85 F C -0.206 175.258 175.800 -0.561 0.000 1.068 85 F CA -0.820 56.964 58.000 -0.360 0.000 0.965 85 F CB 1.572 40.300 39.000 -0.453 0.000 1.192 85 F HN 0.478 nan 8.300 nan 0.000 0.476 86 H N 0.647 119.681 119.070 -0.059 0.000 2.865 86 H HA 0.344 4.900 4.556 0.000 0.000 0.372 86 H C 0.783 175.957 175.328 -0.257 0.000 1.173 86 H CA -0.941 54.941 56.048 -0.277 0.000 1.147 86 H CB 1.812 31.048 29.762 -0.877 0.000 1.805 86 H HN 0.691 nan 8.280 nan 0.000 0.553 87 M N 0.872 120.424 119.600 -0.080 0.000 2.296 87 M HA -0.101 4.379 4.480 -0.000 0.000 0.265 87 M C 0.895 177.090 176.300 -0.175 0.000 1.064 87 M CA 1.545 56.722 55.300 -0.205 0.000 1.109 87 M CB -0.226 32.128 32.600 -0.409 0.000 1.396 87 M HN 0.730 nan 8.290 nan 0.000 0.430 88 Y N 0.633 120.921 120.300 -0.021 0.000 2.574 88 Y HA 0.132 4.682 4.550 0.000 0.000 0.294 88 Y C 1.277 177.108 175.900 -0.116 0.000 1.142 88 Y CA 0.866 58.915 58.100 -0.086 0.000 1.314 88 Y CB -1.365 37.032 38.460 -0.105 0.000 0.991 88 Y HN 0.428 nan 8.280 nan 0.000 0.555 89 E N 0.271 120.332 120.200 -0.233 0.000 2.435 89 E HA 0.185 4.535 4.350 -0.000 0.000 0.195 89 E C 1.531 177.908 176.600 -0.372 0.000 1.029 89 E CA 0.538 56.810 56.400 -0.212 0.000 0.865 89 E CB -0.055 29.519 29.700 -0.211 0.000 0.833 89 E HN 0.722 nan 8.360 nan 0.000 0.510 90 G N 0.485 109.078 108.800 -0.345 0.000 2.192 90 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.193 90 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.193 90 G C -0.424 174.212 174.900 -0.439 0.000 0.999 90 G CA -0.565 44.311 45.100 -0.373 0.000 0.659 90 G HN 0.116 nan 8.290 nan 0.000 0.503 91 Y N 1.342 121.466 120.300 -0.293 0.000 2.316 91 Y HA 0.525 5.075 4.550 -0.000 0.000 0.331 91 Y C -1.753 173.858 175.900 -0.482 0.000 1.083 91 Y CA -2.390 55.473 58.100 -0.395 0.000 1.206 91 Y CB 0.954 39.200 38.460 -0.356 0.000 1.195 91 Y HN -0.003 nan 8.280 nan 0.000 0.497 92 P HA 0.085 nan 4.420 nan 0.000 0.274 92 P C 0.303 177.329 177.300 -0.456 0.000 1.237 92 P CA -0.265 62.511 63.100 -0.540 0.000 0.793 92 P CB 0.641 31.843 31.700 -0.829 0.000 0.977 93 F N 0.401 120.256 119.950 -0.158 0.000 2.250 93 F HA -0.120 4.407 4.527 -0.000 0.000 0.301 93 F C 2.009 177.802 175.800 -0.012 0.000 1.077 93 F CA 0.844 58.803 58.000 -0.067 0.000 1.348 93 F CB -1.036 37.968 39.000 0.008 0.000 1.040 93 F HN 0.533 nan 8.300 nan 0.000 0.509 94 W N 0.042 121.447 121.300 0.175 0.000 2.519 94 W HA -0.008 4.652 4.660 0.000 0.000 0.266 94 W C 1.536 178.174 176.519 0.198 0.000 1.253 94 W CA 0.580 58.024 57.345 0.165 0.000 1.274 94 W CB -1.028 28.511 29.460 0.132 0.000 1.114 94 W HN 0.067 nan 8.180 nan 0.000 0.596 95 K N 0.911 121.123 120.400 -0.314 0.000 2.128 95 K HA -0.025 4.295 4.320 -0.000 0.000 0.202 95 K C 2.172 178.594 176.600 -0.296 0.000 1.050 95 K CA 0.906 56.983 56.287 -0.350 0.000 0.966 95 K CB -0.141 31.907 32.500 -0.753 0.000 0.759 95 K HN -0.098 nan 8.250 nan 0.000 0.454 96 V N 1.691 121.482 119.914 -0.205 0.000 2.392 96 V HA -0.232 3.888 4.120 -0.000 0.000 0.249 96 V C 2.103 178.221 176.094 0.039 0.000 1.059 96 V CA 2.375 64.652 62.300 -0.038 0.000 1.051 96 V CB -0.706 31.197 31.823 0.133 0.000 0.658 96 V HN 0.533 nan 8.190 nan 0.000 0.455 97 T N -3.465 111.115 114.554 0.043 0.000 3.122 97 T HA 0.055 4.405 4.350 -0.000 0.000 0.250 97 T C 1.425 176.086 174.700 -0.066 0.000 1.067 97 T CA -0.032 62.057 62.100 -0.018 0.000 0.966 97 T CB -0.361 68.494 68.868 -0.021 0.000 1.002 97 T HN 0.312 nan 8.240 nan 0.000 0.542 98 F N 3.761 123.578 119.950 -0.220 0.000 2.091 98 F HA 0.058 4.585 4.527 -0.000 0.000 0.299 98 F C -1.094 174.398 175.800 -0.514 0.000 1.103 98 F CA 0.808 58.587 58.000 -0.367 0.000 1.228 98 F CB -1.157 37.446 39.000 -0.661 0.000 0.984 98 F HN 0.179 nan 8.300 nan 0.000 0.477 99 P HA -0.162 nan 4.420 nan 0.000 0.218 99 P C 2.056 178.626 177.300 -1.217 0.000 1.148 99 P CA 1.841 64.279 63.100 -1.105 0.000 0.822 99 P CB -0.087 31.139 31.700 -0.791 0.000 0.784 100 V N -0.080 119.430 119.914 -0.672 0.000 2.332 100 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 100 V C 2.404 178.256 176.094 -0.404 0.000 1.055 100 V CA 1.878 63.950 62.300 -0.379 0.000 1.038 100 V CB -1.019 30.684 31.823 -0.201 0.000 0.651 100 V HN 0.091 nan 8.190 nan 0.000 0.450 101 R N -0.538 119.613 120.500 -0.582 0.000 2.115 101 R HA -0.061 4.279 4.340 -0.000 0.000 0.226 101 R C 2.228 178.241 176.300 -0.479 0.000 1.100 101 R CA 1.054 56.714 56.100 -0.733 0.000 0.980 101 R CB -0.393 29.064 30.300 -1.405 0.000 0.875 101 R HN 0.413 nan 8.270 nan 0.000 0.445 102 V N 0.589 120.176 119.914 -0.545 0.000 2.343 102 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 102 V C 1.914 177.961 176.094 -0.079 0.000 1.051 102 V CA 1.603 63.692 62.300 -0.352 0.000 1.036 102 V CB -0.511 30.988 31.823 -0.541 0.000 0.654 102 V HN 0.138 nan 8.190 nan 0.000 0.451 103 F N 0.841 120.727 119.950 -0.107 0.000 2.126 103 F HA -0.155 4.372 4.527 -0.000 0.000 0.299 103 F C 2.564 178.349 175.800 -0.025 0.000 1.096 103 F CA 1.796 59.772 58.000 -0.040 0.000 1.255 103 F CB -1.069 37.895 39.000 -0.060 0.000 0.997 103 F HN 0.115 nan 8.300 nan 0.000 0.479 104 R N 0.971 121.550 120.500 0.131 0.000 2.091 104 R HA -0.130 4.210 4.340 -0.000 0.000 0.238 104 R C 1.888 178.255 176.300 0.112 0.000 1.136 104 R CA 1.497 57.653 56.100 0.094 0.000 0.959 104 R CB -0.971 29.358 30.300 0.048 0.000 0.856 104 R HN 0.364 nan 8.270 nan 0.000 0.437 105 L N 0.147 121.430 121.223 0.101 0.000 2.478 105 L HA 0.018 4.358 4.340 -0.000 0.000 0.223 105 L C 1.663 178.595 176.870 0.102 0.000 1.140 105 L CA 0.380 55.276 54.840 0.094 0.000 0.842 105 L CB -0.132 41.957 42.059 0.051 0.000 0.953 105 L HN 0.230 nan 8.230 nan 0.000 0.452 106 L N -0.662 120.643 121.223 0.137 0.000 2.558 106 L HA 0.146 4.486 4.340 -0.000 0.000 0.225 106 L C 1.467 178.410 176.870 0.121 0.000 1.128 106 L CA 0.701 55.635 54.840 0.156 0.000 0.868 106 L CB -0.119 42.085 42.059 0.243 0.000 1.006 106 L HN 0.471 nan 8.230 nan 0.000 0.454 107 G N -0.257 108.604 108.800 0.102 0.000 2.179 107 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 107 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 107 G C 0.233 175.170 174.900 0.062 0.000 0.990 107 G CA -0.120 45.025 45.100 0.075 0.000 0.646 107 G HN 0.039 nan 8.290 nan 0.000 0.517 108 V N 0.683 120.639 119.914 0.071 0.000 2.740 108 V HA 0.284 4.404 4.120 -0.000 0.000 0.303 108 V C 1.312 177.423 176.094 0.029 0.000 1.054 108 V CA 1.323 63.643 62.300 0.033 0.000 1.106 108 V CB 1.385 33.215 31.823 0.012 0.000 0.957 108 V HN 0.500 nan 8.190 nan 0.000 0.486 109 E N 1.122 121.328 120.200 0.009 0.000 2.453 109 E HA 0.143 4.493 4.350 -0.000 0.000 0.211 109 E C -0.016 176.586 176.600 0.003 0.000 0.897 109 E CA 0.190 56.596 56.400 0.010 0.000 1.063 109 E CB 0.970 30.674 29.700 0.008 0.000 1.080 109 E HN 0.720 nan 8.360 nan 0.000 0.512 110 T N 1.362 115.910 114.554 -0.009 0.000 2.861 110 T HA 0.483 4.833 4.350 -0.000 0.000 0.287 110 T C -1.313 173.377 174.700 -0.017 0.000 1.003 110 T CA -0.574 61.523 62.100 -0.005 0.000 0.977 110 T CB 2.019 70.882 68.868 -0.009 0.000 0.996 110 T HN -0.079 nan 8.240 nan 0.000 0.448 111 L N 3.979 125.207 121.223 0.009 0.000 2.333 111 L HA 0.773 5.113 4.340 -0.000 0.000 0.280 111 L C -1.266 175.631 176.870 0.044 0.000 1.004 111 L CA -0.554 54.288 54.840 0.002 0.000 0.820 111 L CB 1.495 43.562 42.059 0.014 0.000 1.247 111 L HN 0.458 nan 8.230 nan 0.000 0.416 112 V N 5.835 125.767 119.914 0.030 0.000 2.384 112 V HA 0.547 4.667 4.120 -0.000 0.000 0.287 112 V C -0.376 175.682 176.094 -0.060 0.000 1.020 112 V CA -0.614 61.733 62.300 0.078 0.000 0.850 112 V CB 1.714 33.625 31.823 0.148 0.000 0.987 112 V HN 0.617 nan 8.190 nan 0.000 0.436 113 V N 2.372 122.197 119.914 -0.149 0.000 2.513 113 V HA 0.980 5.100 4.120 -0.000 0.000 0.299 113 V C -0.002 175.821 176.094 -0.452 0.000 1.035 113 V CA -0.261 61.902 62.300 -0.229 0.000 0.889 113 V CB 1.511 33.231 31.823 -0.171 0.000 0.988 113 V HN 0.920 nan 8.190 nan 0.000 0.440 114 T N 1.448 115.736 114.554 -0.443 0.000 2.901 114 T HA 0.879 5.229 4.350 -0.000 0.000 0.293 114 T C -0.731 173.788 174.700 -0.301 0.000 1.084 114 T CA -0.428 61.300 62.100 -0.621 0.000 1.008 114 T CB 2.105 70.565 68.868 -0.680 0.000 1.170 114 T HN 1.472 nan 8.240 nan 0.000 0.509 115 N N -0.646 117.926 118.700 -0.212 0.000 3.185 115 N HA 0.581 5.321 4.740 -0.000 0.000 0.238 115 N C -1.719 173.834 175.510 0.072 0.000 1.451 115 N CA -0.982 52.054 53.050 -0.023 0.000 0.888 115 N CB 1.090 39.564 38.487 -0.022 0.000 1.413 115 N HN 1.016 nan 8.380 nan 0.000 0.511 116 A N -0.329 122.586 122.820 0.158 0.000 2.292 116 A HA 0.926 5.246 4.320 -0.000 0.000 0.319 116 A C -0.490 177.231 177.584 0.228 0.000 1.206 116 A CA -0.112 52.029 52.037 0.172 0.000 0.835 116 A CB 0.276 19.383 19.000 0.177 0.000 1.164 116 A HN 1.131 nan 8.150 nan 0.000 0.505 117 A N 1.492 124.438 122.820 0.209 0.000 2.515 117 A HA 0.839 5.159 4.320 -0.000 0.000 0.296 117 A C 0.192 177.873 177.584 0.161 0.000 1.094 117 A CA -0.121 52.056 52.037 0.233 0.000 0.718 117 A CB 1.284 20.475 19.000 0.317 0.000 1.307 117 A HN 1.774 nan 8.150 nan 0.000 0.408 118 G N -0.115 108.764 108.800 0.131 0.000 2.372 118 G HA2 0.513 4.473 3.960 -0.000 0.000 0.283 118 G HA3 0.513 4.473 3.960 -0.000 0.000 0.283 118 G C 0.330 175.291 174.900 0.102 0.000 1.177 118 G CA 0.211 45.361 45.100 0.083 0.000 0.842 118 G HN 1.208 nan 8.290 nan 0.000 0.503 119 G N 0.554 109.422 108.800 0.113 0.000 2.355 119 G HA2 0.427 4.387 3.960 -0.000 0.000 0.276 119 G HA3 0.427 4.387 3.960 -0.000 0.000 0.276 119 G C 0.680 175.611 174.900 0.050 0.000 1.198 119 G CA -0.526 44.677 45.100 0.172 0.000 0.876 119 G HN 0.523 nan 8.290 nan 0.000 0.478 120 L N 2.048 123.261 121.223 -0.017 0.000 2.467 120 L HA 0.184 4.524 4.340 -0.000 0.000 0.213 120 L C 1.283 178.031 176.870 -0.202 0.000 1.053 120 L CA -0.257 54.530 54.840 -0.089 0.000 0.847 120 L CB -0.024 41.989 42.059 -0.077 0.000 1.075 120 L HN 0.429 nan 8.230 nan 0.000 0.479 121 N N 1.503 119.937 118.700 -0.443 0.000 2.452 121 N HA 0.005 4.745 4.740 -0.000 0.000 0.266 121 N C -1.892 173.351 175.510 -0.444 0.000 1.209 121 N CA -1.110 51.548 53.050 -0.652 0.000 0.929 121 N CB 1.654 39.270 38.487 -1.453 0.000 1.063 121 N HN -0.113 nan 8.380 nan 0.000 0.472 122 P HA -0.084 nan 4.420 nan 0.000 0.217 122 P C 0.438 177.705 177.300 -0.055 0.000 1.148 122 P CA 1.108 64.143 63.100 -0.109 0.000 0.828 122 P CB 0.301 31.952 31.700 -0.081 0.000 0.783 123 N N -1.754 116.900 118.700 -0.077 0.000 2.521 123 N HA -0.008 4.732 4.740 -0.000 0.000 0.188 123 N C 0.184 175.848 175.510 0.257 0.000 1.146 123 N CA 0.574 53.660 53.050 0.059 0.000 0.893 123 N CB -0.265 38.258 38.487 0.060 0.000 0.975 123 N HN 0.121 nan 8.380 nan 0.000 0.451 124 F N 1.518 121.463 119.950 -0.007 0.000 2.375 124 F HA 0.333 4.860 4.527 -0.000 0.000 0.333 124 F C 1.024 176.820 175.800 -0.006 0.000 1.104 124 F CA -0.791 57.203 58.000 -0.009 0.000 1.149 124 F CB 0.643 39.639 39.000 -0.008 0.000 1.190 124 F HN -0.212 nan 8.300 nan 0.000 0.533 125 E N 0.804 121.101 120.200 0.162 0.000 2.312 125 E HA 0.343 4.693 4.350 -0.000 0.000 0.267 125 E C -0.988 175.641 176.600 0.048 0.000 0.894 125 E CA -0.949 55.501 56.400 0.084 0.000 0.773 125 E CB 2.720 32.452 29.700 0.053 0.000 1.241 125 E HN 0.160 nan 8.360 nan 0.000 0.432 126 V N 1.432 121.369 119.914 0.039 0.000 2.617 126 V HA 0.249 4.369 4.120 -0.000 0.000 0.304 126 V C 1.452 177.553 176.094 0.012 0.000 1.040 126 V CA 1.851 64.165 62.300 0.024 0.000 1.149 126 V CB 0.260 32.093 31.823 0.017 0.000 0.914 126 V HN 1.028 nan 8.190 nan 0.000 0.487 127 G N 3.551 112.354 108.800 0.005 0.000 2.213 127 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.226 127 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.226 127 G C -0.006 174.879 174.900 -0.024 0.000 0.992 127 G CA -0.018 45.084 45.100 0.003 0.000 0.632 127 G HN 0.652 nan 8.290 nan 0.000 0.511 128 D N 0.421 120.779 120.400 -0.071 0.000 2.382 128 D HA 0.468 5.108 4.640 -0.000 0.000 0.240 128 D C 0.793 176.959 176.300 -0.224 0.000 1.146 128 D CA 0.330 54.225 54.000 -0.175 0.000 0.897 128 D CB 0.728 41.351 40.800 -0.295 0.000 1.197 128 D HN 0.324 nan 8.370 nan 0.000 0.432 129 I N 2.214 122.578 120.570 -0.344 0.000 2.362 129 I HA 0.239 4.409 4.170 -0.000 0.000 0.289 129 I C -0.001 175.840 176.117 -0.460 0.000 0.994 129 I CA -0.463 60.617 61.300 -0.367 0.000 1.158 129 I CB 1.433 39.104 38.000 -0.548 0.000 1.315 129 I HN 0.100 nan 8.210 nan 0.000 0.451 130 M N 7.629 127.046 119.600 -0.305 0.000 2.114 130 M HA 0.458 4.938 4.480 -0.000 0.000 0.332 130 M C -1.244 174.975 176.300 -0.136 0.000 1.014 130 M CA -0.708 54.415 55.300 -0.295 0.000 0.956 130 M CB 1.229 33.657 32.600 -0.287 0.000 1.551 130 M HN 0.470 nan 8.290 nan 0.000 0.427 131 L N 6.013 127.142 121.223 -0.157 0.000 2.410 131 L HA 0.249 4.589 4.340 -0.000 0.000 0.273 131 L C -0.244 176.555 176.870 -0.118 0.000 1.152 131 L CA -0.102 54.678 54.840 -0.099 0.000 0.855 131 L CB 0.495 42.517 42.059 -0.062 0.000 1.129 131 L HN 0.709 nan 8.230 nan 0.000 0.463 132 I N 4.383 124.818 120.570 -0.225 0.000 2.308 132 I HA 0.050 4.220 4.170 -0.000 0.000 0.293 132 I C 1.332 177.147 176.117 -0.503 0.000 1.078 132 I CA -0.035 61.040 61.300 -0.375 0.000 1.292 132 I CB 0.630 38.282 38.000 -0.581 0.000 1.423 132 I HN 0.677 nan 8.210 nan 0.000 0.493 133 R N 2.804 123.130 120.500 -0.290 0.000 2.280 133 R HA 0.307 4.647 4.340 -0.000 0.000 0.195 133 R C -0.087 176.110 176.300 -0.172 0.000 0.935 133 R CA 0.061 56.070 56.100 -0.152 0.000 1.033 133 R CB 0.289 30.588 30.300 -0.002 0.000 0.964 133 R HN 0.495 nan 8.270 nan 0.000 0.489 134 D N -0.491 119.720 120.400 -0.314 0.000 2.710 134 D HA 0.160 4.800 4.640 -0.000 0.000 0.276 134 D C -1.601 174.670 176.300 -0.048 0.000 1.267 134 D CA -0.631 53.300 54.000 -0.113 0.000 0.772 134 D CB 1.299 42.093 40.800 -0.010 0.000 1.299 134 D HN 0.299 nan 8.370 nan 0.000 0.421 135 H N -0.884 118.268 119.070 0.137 0.000 2.977 135 H HA 0.699 5.255 4.556 -0.000 0.000 0.350 135 H C -0.993 174.393 175.328 0.097 0.000 1.238 135 H CA -0.972 55.165 56.048 0.149 0.000 1.124 135 H CB 1.360 31.271 29.762 0.249 0.000 1.866 135 H HN 0.269 nan 8.280 nan 0.000 0.550 136 I N 2.137 122.892 120.570 0.308 0.000 2.447 136 I HA 0.097 4.267 4.170 -0.000 0.000 0.287 136 I C -0.506 175.598 176.117 -0.022 0.000 1.023 136 I CA -0.704 60.667 61.300 0.119 0.000 1.083 136 I CB 1.721 39.741 38.000 0.034 0.000 1.245 136 I HN 0.482 nan 8.210 nan 0.000 0.434 137 N N 6.992 125.593 118.700 -0.164 0.000 2.767 137 N HA 0.317 5.057 4.740 -0.000 0.000 0.238 137 N C 0.675 175.829 175.510 -0.594 0.000 1.083 137 N CA -0.154 52.718 53.050 -0.297 0.000 0.964 137 N CB 0.698 39.069 38.487 -0.194 0.000 1.252 137 N HN 0.616 nan 8.380 nan 0.000 0.512 138 L N 3.210 124.177 121.223 -0.426 0.000 2.017 138 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 138 L C -0.600 176.194 176.870 -0.127 0.000 1.073 138 L CA 1.289 55.921 54.840 -0.346 0.000 0.745 138 L CB -1.187 40.806 42.059 -0.110 0.000 0.894 138 L HN 0.397 nan 8.230 nan 0.000 0.432 139 P HA -0.127 nan 4.420 nan 0.000 0.218 139 P C 1.550 178.921 177.300 0.118 0.000 1.149 139 P CA 1.604 64.772 63.100 0.114 0.000 0.817 139 P CB -0.166 31.693 31.700 0.266 0.000 0.785 140 G N -1.188 107.624 108.800 0.021 0.000 2.432 140 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.219 140 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.219 140 G C 1.141 176.177 174.900 0.226 0.000 1.135 140 G CA 0.252 45.397 45.100 0.076 0.000 0.767 140 G HN 0.116 nan 8.290 nan 0.000 0.550 141 F N 2.220 122.217 119.950 0.079 0.000 2.250 141 F HA -0.071 4.456 4.527 0.000 0.000 0.301 141 F C 2.888 178.727 175.800 0.066 0.000 1.077 141 F CA 0.953 58.994 58.000 0.069 0.000 1.348 141 F CB -0.602 38.435 39.000 0.062 0.000 1.040 141 F HN 0.292 nan 8.300 nan 0.000 0.509 142 S N -1.602 114.255 115.700 0.261 0.000 2.556 142 S HA 0.448 4.918 4.470 -0.000 0.000 0.216 142 S C 1.679 176.363 174.600 0.139 0.000 0.970 142 S CA 0.393 58.695 58.200 0.169 0.000 0.912 142 S CB 0.294 63.578 63.200 0.140 0.000 0.790 142 S HN 0.521 nan 8.310 nan 0.000 0.504 143 G N 0.887 109.780 108.800 0.154 0.000 2.218 143 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 143 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 143 G C -0.138 174.851 174.900 0.148 0.000 0.994 143 G CA -0.025 45.155 45.100 0.133 0.000 0.637 143 G HN 0.568 nan 8.290 nan 0.000 0.505 144 E N 1.500 121.807 120.200 0.179 0.000 2.029 144 E HA 0.492 4.842 4.350 -0.000 0.000 0.276 144 E C -0.053 176.750 176.600 0.338 0.000 1.163 144 E CA -0.236 56.319 56.400 0.258 0.000 0.909 144 E CB -0.094 29.760 29.700 0.257 0.000 1.046 144 E HN 0.354 nan 8.360 nan 0.000 0.406 145 N N 4.898 123.777 118.700 0.298 0.000 2.324 145 N HA 0.224 4.964 4.740 -0.000 0.000 0.285 145 N C -2.382 173.239 175.510 0.186 0.000 1.076 145 N CA -1.635 51.508 53.050 0.155 0.000 0.864 145 N CB 2.028 40.563 38.487 0.079 0.000 1.632 145 N HN 0.158 nan 8.380 nan 0.000 0.478 146 P HA 0.002 nan 4.420 nan 0.000 0.228 146 P C 0.976 178.320 177.300 0.074 0.000 1.151 146 P CA 0.724 63.915 63.100 0.152 0.000 0.770 146 P CB 0.609 32.331 31.700 0.036 0.000 0.786 147 L N -1.299 119.913 121.223 -0.017 0.000 2.607 147 L HA 0.194 4.534 4.340 -0.000 0.000 0.228 147 L C 1.594 178.434 176.870 -0.049 0.000 1.123 147 L CA -0.413 54.366 54.840 -0.103 0.000 0.890 147 L CB -0.214 41.716 42.059 -0.216 0.000 1.103 147 L HN -0.110 nan 8.230 nan 0.000 0.468 148 R N 1.312 121.826 120.500 0.023 0.000 2.522 148 R HA 0.371 4.711 4.340 -0.000 0.000 0.284 148 R C 0.251 176.554 176.300 0.005 0.000 1.032 148 R CA 1.018 57.135 56.100 0.029 0.000 1.049 148 R CB 0.317 30.663 30.300 0.077 0.000 0.956 148 R HN 0.214 nan 8.270 nan 0.000 0.422 149 G N 3.959 112.750 108.800 -0.016 0.000 2.434 149 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.671 149 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.671 149 G C -2.673 172.203 174.900 -0.040 0.000 1.280 149 G CA -1.116 43.964 45.100 -0.032 0.000 0.975 149 G HN 0.551 nan 8.290 nan 0.000 0.510 150 P HA 0.217 nan 4.420 nan 0.000 0.261 150 P C -0.003 177.289 177.300 -0.014 0.000 1.173 150 P CA 0.112 63.196 63.100 -0.027 0.000 0.760 150 P CB 0.366 32.054 31.700 -0.020 0.000 0.783 151 N N 2.247 120.936 118.700 -0.019 0.000 2.514 151 N HA 0.112 4.852 4.740 -0.000 0.000 0.277 151 N C -0.444 175.107 175.510 0.068 0.000 1.126 151 N CA -0.330 52.731 53.050 0.018 0.000 0.978 151 N CB 0.497 38.981 38.487 -0.005 0.000 1.106 151 N HN 0.176 nan 8.380 nan 0.000 0.461 152 E N 2.333 122.627 120.200 0.156 0.000 2.014 152 E HA 0.114 4.464 4.350 -0.000 0.000 0.275 152 E C 0.093 176.759 176.600 0.108 0.000 0.997 152 E CA -0.191 56.298 56.400 0.148 0.000 0.804 152 E CB 0.299 30.177 29.700 0.297 0.000 1.090 152 E HN 0.461 nan 8.360 nan 0.000 0.401 153 E N 3.614 123.815 120.200 0.002 0.000 2.267 153 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 153 E C 1.004 177.536 176.600 -0.113 0.000 0.998 153 E CA 0.702 57.077 56.400 -0.041 0.000 0.830 153 E CB 0.045 29.709 29.700 -0.061 0.000 0.751 153 E HN 0.501 nan 8.360 nan 0.000 0.491 154 R N -0.847 119.515 120.500 -0.230 0.000 2.280 154 R HA -0.019 4.321 4.340 -0.000 0.000 0.207 154 R C 1.417 177.519 176.300 -0.329 0.000 1.043 154 R CA 0.542 56.407 56.100 -0.393 0.000 1.006 154 R CB 0.049 29.848 30.300 -0.835 0.000 0.885 154 R HN 0.099 nan 8.270 nan 0.000 0.467 155 F N -1.362 118.576 119.950 -0.020 0.000 2.490 155 F HA 0.357 4.884 4.527 0.000 0.000 0.280 155 F C 1.334 176.966 175.800 -0.279 0.000 1.030 155 F CA 0.578 58.543 58.000 -0.058 0.000 1.367 155 F CB 0.310 39.330 39.000 0.032 0.000 1.131 155 F HN -0.016 nan 8.300 nan 0.000 0.632 156 G N -0.689 107.966 108.800 -0.243 0.000 2.489 156 G HA2 0.448 4.408 3.960 -0.000 0.000 0.305 156 G HA3 0.448 4.408 3.960 -0.000 0.000 0.305 156 G C -1.493 173.233 174.900 -0.290 0.000 1.311 156 G CA -0.196 44.561 45.100 -0.571 0.000 0.813 156 G HN 0.152 nan 8.290 nan 0.000 0.480 157 V N -1.193 118.617 119.914 -0.173 0.000 3.133 157 V HA 0.646 4.766 4.120 -0.000 0.000 0.305 157 V C 1.813 177.991 176.094 0.139 0.000 1.084 157 V CA 0.360 62.676 62.300 0.026 0.000 1.089 157 V CB 1.377 33.229 31.823 0.048 0.000 1.073 157 V HN 0.986 nan 8.190 nan 0.000 0.477 158 R N 1.635 122.139 120.500 0.007 0.000 2.075 158 R HA 0.092 4.432 4.340 -0.000 0.000 0.232 158 R C 0.406 176.452 176.300 -0.424 0.000 1.126 158 R CA 1.632 57.582 56.100 -0.251 0.000 0.963 158 R CB -0.368 29.658 30.300 -0.457 0.000 0.858 158 R HN 0.720 nan 8.270 nan 0.000 0.435 159 F N 2.690 122.698 119.950 0.096 0.000 2.449 159 F HA 0.417 4.944 4.527 -0.000 0.000 0.344 159 F C -1.957 173.895 175.800 0.087 0.000 1.180 159 F CA -2.678 55.370 58.000 0.079 0.000 1.209 159 F CB 1.005 40.039 39.000 0.056 0.000 1.440 159 F HN 0.016 nan 8.300 nan 0.000 0.526 160 P HA 0.368 nan 4.420 nan 0.000 0.275 160 P C -0.480 176.909 177.300 0.148 0.000 1.228 160 P CA -0.223 62.986 63.100 0.182 0.000 0.786 160 P CB 1.604 33.432 31.700 0.213 0.000 0.927 161 A N 3.205 126.089 122.820 0.106 0.000 2.322 161 A HA 0.490 4.810 4.320 -0.000 0.000 0.269 161 A C 0.870 178.490 177.584 0.060 0.000 1.094 161 A CA -0.346 51.739 52.037 0.080 0.000 0.807 161 A CB 0.253 19.288 19.000 0.058 0.000 1.047 161 A HN 0.537 nan 8.150 nan 0.000 0.487 162 M N 1.282 120.912 119.600 0.049 0.000 2.289 162 M HA 0.023 4.503 4.480 -0.000 0.000 0.335 162 M C 1.775 178.068 176.300 -0.012 0.000 0.961 162 M CA 0.836 56.147 55.300 0.018 0.000 1.018 162 M CB -0.610 32.014 32.600 0.041 0.000 1.678 162 M HN 0.918 nan 8.290 nan 0.000 0.589 163 S N 1.235 116.943 115.700 0.013 0.000 2.440 163 S HA -0.119 4.351 4.470 -0.000 0.000 0.238 163 S C 0.873 175.488 174.600 0.024 0.000 1.010 163 S CA 1.545 59.755 58.200 0.017 0.000 0.972 163 S CB -0.564 62.652 63.200 0.027 0.000 0.774 163 S HN 0.540 nan 8.310 nan 0.000 0.501 164 D N 0.375 120.785 120.400 0.016 0.000 2.670 164 D HA 0.541 5.181 4.640 -0.000 0.000 0.255 164 D C 1.135 177.430 176.300 -0.009 0.000 1.286 164 D CA 0.166 54.181 54.000 0.025 0.000 0.830 164 D CB 0.149 40.965 40.800 0.026 0.000 1.065 164 D HN 0.321 nan 8.370 nan 0.000 0.486 165 A N 0.005 122.785 122.820 -0.066 0.000 1.902 165 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 165 A C 0.342 177.703 177.584 -0.371 0.000 1.181 165 A CA 0.743 52.631 52.037 -0.248 0.000 0.623 165 A CB -0.724 18.041 19.000 -0.391 0.000 0.818 165 A HN 0.332 nan 8.150 nan 0.000 0.443 166 Y N 0.792 121.112 120.300 0.034 0.000 2.454 166 Y HA 0.367 4.917 4.550 0.000 0.000 0.345 166 Y C 0.003 175.957 175.900 0.091 0.000 0.970 166 Y CA -1.457 56.680 58.100 0.062 0.000 1.204 166 Y CB 0.045 38.531 38.460 0.044 0.000 1.122 166 Y HN 0.245 nan 8.280 nan 0.000 0.514 167 D N 3.064 123.574 120.400 0.183 0.000 2.662 167 D HA -0.099 4.541 4.640 -0.000 0.000 0.233 167 D C 1.457 177.868 176.300 0.185 0.000 1.129 167 D CA 0.415 54.508 54.000 0.155 0.000 0.851 167 D CB 0.792 41.673 40.800 0.135 0.000 1.152 167 D HN 0.702 nan 8.370 nan 0.000 0.507 168 R N 2.909 123.491 120.500 0.136 0.000 2.075 168 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 168 R C 0.917 177.289 176.300 0.119 0.000 1.126 168 R CA 1.155 57.333 56.100 0.130 0.000 0.963 168 R CB -0.186 30.170 30.300 0.095 0.000 0.858 168 R HN 0.372 nan 8.270 nan 0.000 0.435 169 D N 0.699 121.151 120.400 0.087 0.000 2.117 169 D HA -0.121 4.519 4.640 -0.000 0.000 0.197 169 D C 1.997 178.328 176.300 0.051 0.000 0.987 169 D CA 1.238 55.274 54.000 0.061 0.000 0.829 169 D CB -0.078 40.744 40.800 0.036 0.000 0.961 169 D HN 0.231 nan 8.370 nan 0.000 0.460 170 M N 0.362 119.993 119.600 0.052 0.000 2.175 170 M HA -0.054 4.426 4.480 -0.000 0.000 0.264 170 M C 2.088 178.404 176.300 0.026 0.000 1.063 170 M CA 1.053 56.327 55.300 -0.043 0.000 1.119 170 M CB -0.733 31.833 32.600 -0.058 0.000 1.377 170 M HN -0.017 nan 8.290 nan 0.000 0.415 171 R N -0.479 120.155 120.500 0.222 0.000 2.115 171 R HA -0.150 4.190 4.340 -0.000 0.000 0.230 171 R C 2.223 178.699 176.300 0.293 0.000 1.111 171 R CA 1.155 57.443 56.100 0.314 0.000 0.976 171 R CB -0.288 30.202 30.300 0.316 0.000 0.870 171 R HN 0.532 nan 8.270 nan 0.000 0.445 172 Q N 0.959 120.887 119.800 0.213 0.000 2.046 172 Q HA -0.187 4.153 4.340 -0.000 0.000 0.200 172 Q C 1.466 177.569 176.000 0.171 0.000 0.975 172 Q CA 1.452 57.375 55.803 0.201 0.000 0.836 172 Q CB 0.190 28.996 28.738 0.113 0.000 0.896 172 Q HN -0.037 nan 8.270 nan 0.000 0.428 173 K N 0.725 121.176 120.400 0.084 0.000 2.063 173 K HA -0.098 4.222 4.320 -0.000 0.000 0.208 173 K C 1.864 178.503 176.600 0.064 0.000 1.048 173 K CA 1.435 57.741 56.287 0.032 0.000 0.928 173 K CB -0.706 31.755 32.500 -0.065 0.000 0.713 173 K HN 0.358 nan 8.250 nan 0.000 0.442 174 A N -0.025 122.832 122.820 0.061 0.000 1.940 174 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 174 A C 1.876 179.612 177.584 0.253 0.000 1.176 174 A CA 1.909 54.057 52.037 0.186 0.000 0.631 174 A CB -0.773 18.393 19.000 0.278 0.000 0.814 174 A HN 0.451 nan 8.150 nan 0.000 0.446 175 H N -0.817 118.378 119.070 0.209 0.000 2.363 175 H HA -0.018 4.538 4.556 -0.000 0.000 0.301 175 H C 2.594 178.041 175.328 0.199 0.000 1.074 175 H CA 1.668 57.820 56.048 0.174 0.000 1.354 175 H CB 0.084 29.907 29.762 0.101 0.000 1.397 175 H HN 0.475 nan 8.280 nan 0.000 0.516 176 S N -0.454 115.408 115.700 0.269 0.000 2.368 176 S HA -0.162 4.308 4.470 -0.000 0.000 0.225 176 S C 2.131 176.841 174.600 0.183 0.000 1.030 176 S CA 1.634 59.944 58.200 0.183 0.000 0.999 176 S CB -0.273 62.998 63.200 0.119 0.000 0.844 176 S HN 0.475 nan 8.310 nan 0.000 0.459 177 T N 1.155 115.838 114.554 0.216 0.000 2.746 177 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 177 T C 1.327 176.206 174.700 0.298 0.000 1.039 177 T CA 0.906 63.144 62.100 0.230 0.000 1.142 177 T CB -0.283 68.729 68.868 0.240 0.000 0.866 177 T HN 0.579 nan 8.240 nan 0.000 0.444 178 W N 2.261 123.651 121.300 0.150 0.000 2.358 178 W HA -0.120 4.540 4.660 0.000 0.000 0.303 178 W C 1.836 178.351 176.519 -0.007 0.000 1.208 178 W CA 1.167 58.504 57.345 -0.014 0.000 1.274 178 W CB -0.157 29.209 29.460 -0.157 0.000 1.138 178 W HN 0.273 nan 8.180 nan 0.000 0.515 179 K N 0.112 120.630 120.400 0.198 0.000 2.097 179 K HA -0.211 4.109 4.320 -0.000 0.000 0.206 179 K C 2.025 178.616 176.600 -0.015 0.000 1.049 179 K CA 1.636 57.971 56.287 0.080 0.000 0.933 179 K CB -0.432 32.141 32.500 0.122 0.000 0.717 179 K HN 0.275 nan 8.250 nan 0.000 0.442 180 Q N -0.003 119.801 119.800 0.006 0.000 2.297 180 Q HA -0.014 4.326 4.340 -0.000 0.000 0.204 180 Q C 1.791 177.744 176.000 -0.078 0.000 0.962 180 Q CA 0.883 56.674 55.803 -0.020 0.000 0.879 180 Q CB 0.011 28.757 28.738 0.012 0.000 0.947 180 Q HN 0.381 nan 8.270 nan 0.000 0.462 181 M N -0.869 118.637 119.600 -0.157 0.000 2.492 181 M HA 0.049 4.529 4.480 -0.000 0.000 0.262 181 M C 0.946 177.085 176.300 -0.268 0.000 1.090 181 M CA 0.810 55.965 55.300 -0.242 0.000 1.110 181 M CB 0.306 32.662 32.600 -0.406 0.000 1.407 181 M HN 0.365 nan 8.290 nan 0.000 0.470 182 G N 1.398 110.051 108.800 -0.245 0.000 2.198 182 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.257 182 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.257 182 G C -0.334 174.418 174.900 -0.247 0.000 1.042 182 G CA -0.232 44.753 45.100 -0.191 0.000 0.791 182 G HN 0.410 nan 8.290 nan 0.000 0.502 183 E N 0.169 120.117 120.200 -0.421 0.000 2.338 183 E HA 0.146 4.496 4.350 -0.000 0.000 0.272 183 E C 1.726 178.238 176.600 -0.146 0.000 1.029 183 E CA -0.133 56.016 56.400 -0.418 0.000 0.872 183 E CB 0.885 30.015 29.700 -0.950 0.000 1.015 183 E HN 0.613 nan 8.360 nan 0.000 0.417 184 Q N 2.835 122.596 119.800 -0.066 0.000 2.137 184 Q HA -0.082 4.258 4.340 -0.000 0.000 0.198 184 Q C 0.760 176.803 176.000 0.072 0.000 0.960 184 Q CA 0.908 56.713 55.803 0.003 0.000 0.847 184 Q CB -0.187 28.547 28.738 -0.006 0.000 0.915 184 Q HN 0.147 nan 8.270 nan 0.000 0.448 185 R N 1.869 122.440 120.500 0.119 0.000 2.441 185 R HA 0.162 4.502 4.340 -0.000 0.000 0.284 185 R C -0.832 175.647 176.300 0.298 0.000 1.070 185 R CA -0.203 55.994 56.100 0.161 0.000 1.047 185 R CB 0.633 31.017 30.300 0.139 0.000 1.016 185 R HN 0.006 nan 8.270 nan 0.000 0.477 186 E N 2.214 122.511 120.200 0.161 0.000 2.373 186 E HA 0.144 4.494 4.350 -0.000 0.000 0.263 186 E C -0.776 175.703 176.600 -0.202 0.000 1.073 186 E CA -0.509 55.955 56.400 0.106 0.000 0.894 186 E CB 0.398 30.128 29.700 0.050 0.000 1.008 186 E HN 0.381 nan 8.360 nan 0.000 0.420 187 L N 3.066 123.959 121.223 -0.550 0.000 2.315 187 L HA 0.107 4.447 4.340 -0.000 0.000 0.283 187 L C -0.408 176.192 176.870 -0.450 0.000 1.089 187 L CA 0.023 54.256 54.840 -1.012 0.000 0.833 187 L CB 0.211 41.476 42.059 -1.324 0.000 1.170 187 L HN 0.319 nan 8.230 nan 0.000 0.442 188 Q N 3.969 123.498 119.800 -0.452 0.000 2.318 188 Q HA 0.370 4.710 4.340 -0.000 0.000 0.222 188 Q C -0.626 175.272 176.000 -0.170 0.000 1.003 188 Q CA -0.159 55.483 55.803 -0.269 0.000 0.936 188 Q CB 1.105 29.517 28.738 -0.542 0.000 1.204 188 Q HN 0.696 nan 8.270 nan 0.000 0.524 189 E N -1.313 118.887 120.200 0.001 0.000 2.354 189 E HA 0.601 4.951 4.350 -0.000 0.000 0.283 189 E C -1.286 175.385 176.600 0.120 0.000 0.938 189 E CA -0.358 56.069 56.400 0.045 0.000 0.777 189 E CB 1.527 31.294 29.700 0.111 0.000 1.222 189 E HN 0.726 nan 8.360 nan 0.000 0.423 190 G N 1.197 110.050 108.800 0.089 0.000 2.427 190 G HA2 0.300 4.260 3.960 -0.000 0.000 0.306 190 G HA3 0.300 4.260 3.960 -0.000 0.000 0.306 190 G C -1.222 173.711 174.900 0.054 0.000 1.280 190 G CA -0.589 44.578 45.100 0.111 0.000 0.837 190 G HN 0.345 nan 8.290 nan 0.000 0.482 191 T N 0.540 115.136 114.554 0.070 0.000 2.806 191 T HA 0.483 4.833 4.350 -0.000 0.000 0.290 191 T C -1.098 173.678 174.700 0.127 0.000 0.966 191 T CA 0.127 62.267 62.100 0.065 0.000 1.060 191 T CB 1.127 70.026 68.868 0.052 0.000 0.927 191 T HN 0.467 nan 8.240 nan 0.000 0.485 192 Y N 3.399 123.702 120.300 0.005 0.000 2.330 192 Y HA 0.599 5.149 4.550 -0.000 0.000 0.336 192 Y C -0.574 175.359 175.900 0.055 0.000 1.036 192 Y CA -0.855 57.263 58.100 0.030 0.000 1.125 192 Y CB 1.004 39.464 38.460 0.000 0.000 1.194 192 Y HN 0.438 nan 8.280 nan 0.000 0.469 193 V N 8.831 128.494 119.914 -0.418 0.000 2.417 193 V HA 0.441 4.561 4.120 -0.000 0.000 0.291 193 V C -0.837 174.968 176.094 -0.482 0.000 1.024 193 V CA -0.788 61.339 62.300 -0.288 0.000 0.861 193 V CB 1.366 33.096 31.823 -0.154 0.000 0.985 193 V HN 0.957 nan 8.190 nan 0.000 0.436 194 M N 7.466 126.937 119.600 -0.215 0.000 2.336 194 M HA 0.629 5.109 4.480 -0.000 0.000 0.342 194 M C -1.633 174.643 176.300 -0.041 0.000 1.128 194 M CA -0.637 54.606 55.300 -0.095 0.000 1.016 194 M CB 1.466 34.112 32.600 0.076 0.000 1.665 194 M HN 0.700 nan 8.290 nan 0.000 0.445 195 L N 2.670 123.900 121.223 0.010 0.000 2.303 195 L HA 0.790 5.130 4.340 -0.000 0.000 0.256 195 L C 0.651 177.580 176.870 0.097 0.000 1.034 195 L CA -0.609 54.254 54.840 0.038 0.000 0.832 195 L CB 0.084 42.151 42.059 0.014 0.000 1.403 195 L HN 0.696 nan 8.230 nan 0.000 0.419 196 G N -0.688 108.167 108.800 0.092 0.000 2.418 196 G HA2 0.370 4.330 3.960 -0.000 0.000 0.217 196 G HA3 0.370 4.330 3.960 -0.000 0.000 0.217 196 G C 0.776 175.751 174.900 0.125 0.000 1.158 196 G CA 0.883 46.050 45.100 0.113 0.000 0.771 196 G HN 1.485 nan 8.290 nan 0.000 0.545 197 G N 0.117 108.934 108.800 0.028 0.000 2.693 197 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.226 197 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.226 197 G C -0.943 173.888 174.900 -0.116 0.000 1.354 197 G CA 0.221 45.264 45.100 -0.097 0.000 0.873 197 G HN 0.423 nan 8.290 nan 0.000 0.562 198 P HA 0.073 nan 4.420 nan 0.000 0.245 198 P C 0.621 177.552 177.300 -0.616 0.000 1.206 198 P CA 0.623 63.317 63.100 -0.676 0.000 0.781 198 P CB -0.248 30.975 31.700 -0.795 0.000 0.994 199 N N 0.509 118.980 118.700 -0.383 0.000 2.444 199 N HA 0.008 4.748 4.740 -0.000 0.000 0.255 199 N C -0.501 174.814 175.510 -0.326 0.000 1.255 199 N CA -0.130 52.721 53.050 -0.330 0.000 0.933 199 N CB 0.461 38.861 38.487 -0.146 0.000 1.143 199 N HN -0.189 nan 8.380 nan 0.000 0.453 200 F N 0.120 120.029 119.950 -0.067 0.000 2.370 200 F HA 0.233 4.760 4.527 -0.000 0.000 0.319 200 F C 0.919 176.701 175.800 -0.030 0.000 1.129 200 F CA -0.598 57.376 58.000 -0.043 0.000 1.109 200 F CB 0.416 39.398 39.000 -0.029 0.000 1.262 200 F HN 0.419 nan 8.300 nan 0.000 0.534 201 E N -0.357 119.969 120.200 0.210 0.000 2.392 201 E HA 0.262 4.612 4.350 -0.000 0.000 0.259 201 E C 0.056 176.697 176.600 0.069 0.000 1.108 201 E CA -0.300 56.160 56.400 0.099 0.000 0.916 201 E CB 0.203 29.947 29.700 0.073 0.000 0.989 201 E HN 0.577 nan 8.360 nan 0.000 0.432 202 T N -2.236 112.344 114.554 0.042 0.000 2.847 202 T HA 0.200 4.550 4.350 -0.000 0.000 0.279 202 T C 1.181 175.892 174.700 0.019 0.000 0.984 202 T CA -0.845 61.272 62.100 0.028 0.000 0.988 202 T CB 0.869 69.749 68.868 0.021 0.000 1.040 202 T HN 0.119 nan 8.240 nan 0.000 0.528 203 V N 1.509 121.430 119.914 0.012 0.000 2.332 203 V HA -0.137 3.983 4.120 -0.000 0.000 0.248 203 V C 3.108 179.205 176.094 0.005 0.000 1.055 203 V CA 2.372 64.675 62.300 0.005 0.000 1.038 203 V CB -1.629 30.195 31.823 0.002 0.000 0.651 203 V HN 1.081 nan 8.190 nan 0.000 0.450 204 A N -0.387 122.437 122.820 0.007 0.000 1.908 204 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 204 A C 2.163 179.752 177.584 0.009 0.000 1.181 204 A CA 2.023 54.064 52.037 0.007 0.000 0.627 204 A CB -0.475 18.530 19.000 0.008 0.000 0.818 204 A HN 0.644 nan 8.150 nan 0.000 0.445 205 E N -0.993 119.215 120.200 0.013 0.000 2.106 205 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 205 E C 2.040 178.647 176.600 0.010 0.000 0.984 205 E CA 1.196 57.605 56.400 0.015 0.000 0.806 205 E CB -0.343 29.370 29.700 0.020 0.000 0.750 205 E HN 0.679 nan 8.360 nan 0.000 0.458 206 C N 0.569 119.874 119.300 0.008 0.000 2.446 206 C HA -0.060 4.400 4.460 -0.000 0.000 0.277 206 C C 2.524 177.509 174.990 -0.008 0.000 1.275 206 C CA 0.498 59.516 59.018 -0.001 0.000 1.727 206 C CB -0.795 26.944 27.740 -0.002 0.000 2.010 206 C HN 0.384 nan 8.230 nan 0.000 0.486 207 R N 0.406 120.902 120.500 -0.006 0.000 2.096 207 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 207 R C 2.215 178.512 176.300 -0.005 0.000 1.127 207 R CA 1.104 57.199 56.100 -0.009 0.000 0.968 207 R CB -0.506 29.791 30.300 -0.006 0.000 0.861 207 R HN 0.562 nan 8.270 nan 0.000 0.440 208 L N 0.973 122.197 121.223 0.002 0.000 2.027 208 L HA -0.151 4.189 4.340 -0.000 0.000 0.206 208 L C 2.055 178.931 176.870 0.010 0.000 1.074 208 L CA 1.363 56.208 54.840 0.009 0.000 0.745 208 L CB -0.137 41.932 42.059 0.017 0.000 0.898 208 L HN 0.178 nan 8.230 nan 0.000 0.433 209 L N -0.296 120.930 121.223 0.004 0.000 2.046 209 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 209 L C 2.826 179.688 176.870 -0.012 0.000 1.077 209 L CA 1.089 55.928 54.840 -0.002 0.000 0.747 209 L CB -0.563 41.487 42.059 -0.014 0.000 0.896 209 L HN 0.298 nan 8.230 nan 0.000 0.432 210 R N 1.009 121.496 120.500 -0.022 0.000 2.075 210 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 210 R C 1.751 178.036 176.300 -0.025 0.000 1.126 210 R CA 1.794 57.873 56.100 -0.036 0.000 0.963 210 R CB -0.686 29.586 30.300 -0.047 0.000 0.858 210 R HN 0.411 nan 8.270 nan 0.000 0.435 211 N N -0.373 118.320 118.700 -0.012 0.000 2.453 211 N HA -0.036 4.704 4.740 -0.000 0.000 0.183 211 N C 1.010 176.524 175.510 0.007 0.000 1.041 211 N CA 0.633 53.681 53.050 -0.004 0.000 0.900 211 N CB 0.023 38.510 38.487 -0.000 0.000 0.961 211 N HN 0.190 nan 8.380 nan 0.000 0.443 212 L N -0.582 120.650 121.223 0.015 0.000 2.554 212 L HA 0.128 4.468 4.340 -0.000 0.000 0.226 212 L C 1.131 178.019 176.870 0.031 0.000 1.137 212 L CA 0.200 55.061 54.840 0.035 0.000 0.863 212 L CB -0.082 42.009 42.059 0.054 0.000 0.985 212 L HN 0.273 nan 8.230 nan 0.000 0.451 213 G N -0.027 108.779 108.800 0.010 0.000 2.134 213 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.209 213 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.209 213 G C 0.186 175.085 174.900 -0.002 0.000 0.993 213 G CA -0.102 45.000 45.100 0.004 0.000 0.669 213 G HN 0.441 nan 8.290 nan 0.000 0.519 214 A N -0.303 122.510 122.820 -0.012 0.000 2.304 214 A HA 0.712 5.032 4.320 -0.000 0.000 0.301 214 A C 0.866 178.423 177.584 -0.045 0.000 1.132 214 A CA 0.273 52.299 52.037 -0.018 0.000 0.819 214 A CB 0.677 19.660 19.000 -0.030 0.000 1.094 214 A HN 0.126 nan 8.150 nan 0.000 0.492 215 D N 0.228 120.617 120.400 -0.019 0.000 2.380 215 D HA 0.331 4.971 4.640 -0.000 0.000 0.212 215 D C 0.462 176.789 176.300 0.046 0.000 1.021 215 D CA 1.310 55.274 54.000 -0.059 0.000 0.884 215 D CB 0.660 41.477 40.800 0.028 0.000 1.001 215 D HN 0.667 nan 8.370 nan 0.000 0.506 216 A N 0.658 123.532 122.820 0.089 0.000 2.549 216 A HA 0.554 4.874 4.320 -0.000 0.000 0.297 216 A C -1.370 176.155 177.584 -0.097 0.000 1.061 216 A CA -0.566 51.533 52.037 0.103 0.000 0.690 216 A CB 2.394 21.548 19.000 0.256 0.000 1.287 216 A HN -0.062 nan 8.150 nan 0.000 0.402 217 V N 0.930 120.781 119.914 -0.105 0.000 2.680 217 V HA 0.959 5.079 4.120 -0.000 0.000 0.309 217 V C 0.222 176.209 176.094 -0.179 0.000 1.052 217 V CA 0.691 62.851 62.300 -0.233 0.000 0.908 217 V CB 1.836 33.606 31.823 -0.090 0.000 1.001 217 V HN 1.906 nan 8.190 nan 0.000 0.431 218 G N 4.363 112.983 108.800 -0.299 0.000 2.645 218 G HA2 0.502 4.462 3.960 -0.000 0.000 0.292 218 G HA3 0.502 4.462 3.960 -0.000 0.000 0.292 218 G C -0.924 174.065 174.900 0.148 0.000 1.415 218 G CA -0.677 44.470 45.100 0.078 0.000 0.785 218 G HN 0.686 nan 8.290 nan 0.000 0.483 219 M N 1.470 121.253 119.600 0.304 0.000 2.778 219 M HA 0.373 4.853 4.480 -0.000 0.000 0.359 219 M C 0.415 176.955 176.300 0.401 0.000 1.216 219 M CA -0.325 55.169 55.300 0.324 0.000 0.935 219 M CB 0.660 33.472 32.600 0.352 0.000 1.330 219 M HN 0.654 nan 8.290 nan 0.000 0.516 220 S N -2.853 113.072 115.700 0.374 0.000 2.930 220 S HA 0.601 5.071 4.470 -0.000 0.000 0.306 220 S C 0.485 175.156 174.600 0.118 0.000 1.238 220 S CA 0.233 58.570 58.200 0.228 0.000 1.000 220 S CB 1.377 64.680 63.200 0.171 0.000 1.342 220 S HN 0.230 nan 8.310 nan 0.000 0.575 221 T N 0.256 114.785 114.554 -0.042 0.000 12.724 221 T HA -0.277 4.073 4.350 -0.000 0.000 0.418 221 T C 1.413 176.015 174.700 -0.164 0.000 1.446 221 T CA 1.901 63.909 62.100 -0.153 0.000 2.382 221 T CB -2.254 66.405 68.868 -0.349 0.000 2.829 221 T HN 1.150 nan 8.240 nan 0.000 0.744 222 V N 3.596 123.413 119.914 -0.163 0.000 2.282 222 V HA -0.184 3.936 4.120 -0.000 0.000 0.249 222 V C 0.079 175.962 176.094 -0.352 0.000 1.057 222 V CA 2.693 64.793 62.300 -0.334 0.000 1.032 222 V CB -1.662 29.904 31.823 -0.429 0.000 0.645 222 V HN 0.551 nan 8.190 nan 0.000 0.447 223 P HA -0.153 nan 4.420 nan 0.000 0.218 223 P C 1.364 178.508 177.300 -0.259 0.000 1.149 223 P CA 1.425 64.241 63.100 -0.473 0.000 0.817 223 P CB 0.072 31.302 31.700 -0.784 0.000 0.785 224 E N -0.230 119.855 120.200 -0.191 0.000 2.107 224 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 224 E C 2.159 178.685 176.600 -0.124 0.000 0.982 224 E CA 0.704 57.022 56.400 -0.136 0.000 0.809 224 E CB -0.568 29.065 29.700 -0.113 0.000 0.756 224 E HN 0.016 nan 8.360 nan 0.000 0.459 225 V N 1.420 121.255 119.914 -0.132 0.000 2.343 225 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 225 V C 2.198 178.233 176.094 -0.097 0.000 1.051 225 V CA 1.467 63.694 62.300 -0.122 0.000 1.036 225 V CB -0.381 31.377 31.823 -0.108 0.000 0.654 225 V HN 0.264 nan 8.190 nan 0.000 0.451 226 I N -0.356 120.156 120.570 -0.097 0.000 2.127 226 I HA -0.224 3.946 4.170 -0.000 0.000 0.241 226 I C 2.378 178.463 176.117 -0.053 0.000 1.075 226 I CA 1.424 62.687 61.300 -0.061 0.000 1.334 226 I CB -0.428 37.512 38.000 -0.100 0.000 1.040 226 I HN 0.139 nan 8.210 nan 0.000 0.405 227 V N 0.943 120.800 119.914 -0.095 0.000 2.407 227 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 227 V C 2.679 178.734 176.094 -0.066 0.000 1.055 227 V CA 1.891 64.134 62.300 -0.095 0.000 1.049 227 V CB -0.988 30.747 31.823 -0.147 0.000 0.662 227 V HN 0.496 nan 8.190 nan 0.000 0.455 228 A N -0.089 122.685 122.820 -0.076 0.000 1.902 228 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 228 A C 2.347 179.911 177.584 -0.035 0.000 1.181 228 A CA 1.486 53.487 52.037 -0.060 0.000 0.623 228 A CB -0.416 18.549 19.000 -0.058 0.000 0.818 228 A HN 0.391 nan 8.150 nan 0.000 0.443 229 R N -0.945 119.538 120.500 -0.029 0.000 2.090 229 R HA -0.085 4.255 4.340 -0.000 0.000 0.228 229 R C 2.101 178.421 176.300 0.033 0.000 1.110 229 R CA 1.353 57.445 56.100 -0.013 0.000 0.973 229 R CB -1.147 29.136 30.300 -0.028 0.000 0.869 229 R HN 0.856 nan 8.270 nan 0.000 0.440 230 H N 0.568 119.612 119.070 -0.044 0.000 2.387 230 H HA -0.129 4.427 4.556 -0.000 0.000 0.299 230 H C 1.329 176.656 175.328 -0.002 0.000 1.099 230 H CA 1.919 57.953 56.048 -0.023 0.000 1.315 230 H CB 0.251 29.989 29.762 -0.040 0.000 1.380 230 H HN 0.318 nan 8.280 nan 0.000 0.513 231 C N -0.458 118.826 119.300 -0.027 0.000 2.625 231 C HA 0.541 5.001 4.460 -0.000 0.000 0.285 231 C C 1.612 176.593 174.990 -0.015 0.000 1.279 231 C CA 0.236 59.233 59.018 -0.035 0.000 1.698 231 C CB -0.753 26.983 27.740 -0.007 0.000 1.821 231 C HN 0.745 nan 8.230 nan 0.000 0.600 232 G N 1.018 109.802 108.800 -0.026 0.000 2.147 232 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.244 232 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.244 232 G C -0.223 174.675 174.900 -0.004 0.000 1.005 232 G CA 0.247 45.339 45.100 -0.014 0.000 0.713 232 G HN 0.679 nan 8.290 nan 0.000 0.515 233 L N -0.048 121.171 121.223 -0.007 0.000 2.350 233 L HA 0.470 4.810 4.340 -0.000 0.000 0.275 233 L C 1.312 178.178 176.870 -0.007 0.000 1.099 233 L CA -0.946 53.893 54.840 -0.001 0.000 0.808 233 L CB 1.021 43.080 42.059 0.001 0.000 1.149 233 L HN 0.277 nan 8.230 nan 0.000 0.442 234 R N 2.009 122.512 120.500 0.004 0.000 2.389 234 R HA 0.439 4.779 4.340 -0.000 0.000 0.295 234 R C -1.316 174.998 176.300 0.023 0.000 1.075 234 R CA -0.369 55.739 56.100 0.013 0.000 1.005 234 R CB 0.827 31.140 30.300 0.021 0.000 0.987 234 R HN 0.430 nan 8.270 nan 0.000 0.452 235 V N 5.950 125.874 119.914 0.017 0.000 2.555 235 V HA 0.533 4.653 4.120 -0.000 0.000 0.302 235 V C -0.852 175.341 176.094 0.166 0.000 1.038 235 V CA -0.696 61.618 62.300 0.023 0.000 0.887 235 V CB 1.476 33.219 31.823 -0.133 0.000 0.991 235 V HN 0.719 nan 8.190 nan 0.000 0.434 236 F N 2.593 122.576 119.950 0.055 0.000 2.591 236 F HA 0.904 5.431 4.527 -0.000 0.000 0.309 236 F C -0.022 175.857 175.800 0.131 0.000 1.098 236 F CA -0.140 57.942 58.000 0.136 0.000 0.937 236 F CB 2.159 41.213 39.000 0.090 0.000 1.250 236 F HN 0.725 nan 8.300 nan 0.000 0.447 237 G N 3.597 111.914 108.800 -0.806 0.000 2.677 237 G HA2 0.651 4.611 3.960 -0.000 0.000 0.291 237 G HA3 0.651 4.611 3.960 -0.000 0.000 0.291 237 G C -2.271 172.266 174.900 -0.605 0.000 1.435 237 G CA -0.617 44.083 45.100 -0.667 0.000 0.826 237 G HN 1.012 nan 8.290 nan 0.000 0.491 238 F N -1.133 118.573 119.950 -0.407 0.000 2.654 238 F HA 0.859 5.386 4.527 0.000 0.000 0.308 238 F C -0.502 175.197 175.800 -0.168 0.000 1.108 238 F CA -1.432 56.403 58.000 -0.276 0.000 0.957 238 F CB 1.523 40.416 39.000 -0.178 0.000 1.309 238 F HN 0.431 nan 8.300 nan 0.000 0.446 239 S N 2.056 117.823 115.700 0.112 0.000 2.501 239 S HA 0.677 5.147 4.470 -0.000 0.000 0.301 239 S C -1.255 173.441 174.600 0.160 0.000 1.096 239 S CA -0.615 57.643 58.200 0.096 0.000 1.063 239 S CB 1.708 64.982 63.200 0.123 0.000 1.042 239 S HN 0.803 nan 8.310 nan 0.000 0.494 240 L N 4.134 125.451 121.223 0.157 0.000 2.264 240 L HA 0.498 4.838 4.340 -0.000 0.000 0.289 240 L C -0.860 176.056 176.870 0.076 0.000 1.044 240 L CA -0.380 54.529 54.840 0.115 0.000 0.807 240 L CB 0.286 42.429 42.059 0.140 0.000 1.192 240 L HN 0.488 nan 8.230 nan 0.000 0.425 241 I N 5.605 126.187 120.570 0.020 0.000 2.389 241 I HA 0.062 4.232 4.170 -0.000 0.000 0.295 241 I C 1.494 177.638 176.117 0.045 0.000 1.117 241 I CA 0.284 61.608 61.300 0.040 0.000 1.317 241 I CB 0.028 38.027 38.000 -0.001 0.000 1.431 241 I HN 0.823 nan 8.210 nan 0.000 0.521 242 T N 2.289 116.879 114.554 0.061 0.000 3.067 242 T HA 0.062 4.412 4.350 -0.000 0.000 0.257 242 T C 0.644 175.355 174.700 0.018 0.000 1.105 242 T CA 0.044 62.169 62.100 0.041 0.000 1.104 242 T CB 0.026 68.926 68.868 0.054 0.000 0.925 242 T HN 0.665 nan 8.240 nan 0.000 0.498 243 N N -0.550 118.161 118.700 0.018 0.000 2.859 243 N HA 0.210 4.950 4.740 -0.000 0.000 0.250 243 N C -2.052 173.462 175.510 0.007 0.000 1.341 243 N CA -0.843 52.201 53.050 -0.010 0.000 0.881 243 N CB 1.330 39.776 38.487 -0.068 0.000 1.516 243 N HN -0.183 nan 8.380 nan 0.000 0.503 244 K N 1.003 121.402 120.400 -0.002 0.000 2.211 244 K HA 0.332 4.652 4.320 -0.000 0.000 0.275 244 K C -0.255 176.332 176.600 -0.023 0.000 1.024 244 K CA -0.637 55.655 56.287 0.008 0.000 0.887 244 K CB 1.813 34.320 32.500 0.012 0.000 1.084 244 K HN 0.450 nan 8.250 nan 0.000 0.463 245 V N 4.470 124.373 119.914 -0.018 0.000 2.673 245 V HA -0.025 4.095 4.120 -0.000 0.000 0.303 245 V C 0.800 176.876 176.094 -0.031 0.000 1.046 245 V CA -0.181 62.100 62.300 -0.032 0.000 1.126 245 V CB 0.406 32.218 31.823 -0.017 0.000 0.934 245 V HN 0.490 nan 8.190 nan 0.000 0.487 246 I N 7.044 127.593 120.570 -0.036 0.000 2.505 246 I HA 0.095 4.265 4.170 -0.000 0.000 0.287 246 I C 0.765 176.871 176.117 -0.017 0.000 1.104 246 I CA 0.526 61.810 61.300 -0.026 0.000 1.387 246 I CB 0.904 38.888 38.000 -0.027 0.000 1.404 246 I HN 0.636 nan 8.210 nan 0.000 0.528 247 M N 3.334 122.925 119.600 -0.016 0.000 2.313 247 M HA 0.187 4.667 4.480 -0.000 0.000 0.273 247 M C -0.040 176.254 176.300 -0.011 0.000 1.049 247 M CA 0.147 55.439 55.300 -0.014 0.000 1.004 247 M CB -0.176 32.413 32.600 -0.018 0.000 1.461 247 M HN 0.457 nan 8.290 nan 0.000 0.514 248 D N -0.594 119.801 120.400 -0.010 0.000 2.575 248 D HA 0.300 4.940 4.640 -0.000 0.000 0.236 248 D C 0.586 176.882 176.300 -0.006 0.000 1.075 248 D CA 0.002 53.998 54.000 -0.007 0.000 0.860 248 D CB 1.889 42.685 40.800 -0.008 0.000 1.475 248 D HN -0.149 nan 8.370 nan 0.000 0.474 249 T N 1.200 115.751 114.554 -0.004 0.000 3.025 249 T HA -0.073 4.277 4.350 -0.000 0.000 0.270 249 T C 0.543 175.241 174.700 -0.003 0.000 1.126 249 T CA 0.816 62.915 62.100 -0.002 0.000 1.105 249 T CB -0.101 68.767 68.868 -0.001 0.000 0.884 249 T HN 0.291 nan 8.240 nan 0.000 0.522 250 E N 2.255 122.452 120.200 -0.004 0.000 2.110 250 E HA 0.207 4.557 4.350 -0.000 0.000 0.300 250 E C -0.436 176.161 176.600 -0.005 0.000 1.278 250 E CA -0.157 56.241 56.400 -0.004 0.000 1.365 250 E CB -0.300 29.397 29.700 -0.004 0.000 1.283 250 E HN 0.128 nan 8.360 nan 0.000 0.490 251 S N 2.368 118.065 115.700 -0.005 0.000 2.643 251 S HA -0.085 4.385 4.470 -0.000 0.000 0.329 251 S C 0.919 175.514 174.600 -0.008 0.000 1.193 251 S CA -0.080 58.116 58.200 -0.008 0.000 1.293 251 S CB -0.074 63.123 63.200 -0.006 0.000 1.205 251 S HN 0.469 nan 8.310 nan 0.000 0.550 252 Q N 1.845 121.639 119.800 -0.010 0.000 2.291 252 Q HA 0.436 4.776 4.340 -0.000 0.000 0.211 252 Q C 0.757 176.749 176.000 -0.013 0.000 0.925 252 Q CA -0.163 55.634 55.803 -0.010 0.000 0.949 252 Q CB -0.047 28.686 28.738 -0.009 0.000 1.015 252 Q HN 0.671 nan 8.270 nan 0.000 0.477 253 G N 0.701 109.492 108.800 -0.015 0.000 2.352 253 G HA2 0.235 4.195 3.960 -0.000 0.000 0.283 253 G HA3 0.235 4.195 3.960 -0.000 0.000 0.283 253 G C -2.060 172.823 174.900 -0.028 0.000 1.308 253 G CA -0.634 44.453 45.100 -0.020 0.000 0.892 253 G HN 0.253 nan 8.290 nan 0.000 0.504 254 K N -1.356 119.018 120.400 -0.042 0.000 2.578 254 K HA 0.730 5.050 4.320 -0.000 0.000 0.269 254 K C -0.234 176.294 176.600 -0.121 0.000 0.941 254 K CA -0.405 55.845 56.287 -0.062 0.000 0.847 254 K CB 1.707 34.195 32.500 -0.021 0.000 1.397 254 K HN 1.864 nan 8.250 nan 0.000 0.422 255 A N 2.001 124.673 122.820 -0.246 0.000 2.531 255 A HA 0.225 4.545 4.320 -0.000 0.000 0.236 255 A C -0.300 177.041 177.584 -0.404 0.000 1.062 255 A CA 0.461 52.178 52.037 -0.534 0.000 0.760 255 A CB -0.698 17.611 19.000 -1.151 0.000 0.995 255 A HN 0.928 nan 8.150 nan 0.000 0.501 256 N N -0.916 117.625 118.700 -0.264 0.000 2.405 256 N HA 0.336 5.076 4.740 -0.000 0.000 0.274 256 N C -0.042 175.598 175.510 0.216 0.000 1.170 256 N CA -0.667 52.448 53.050 0.110 0.000 0.848 256 N CB 0.829 39.359 38.487 0.072 0.000 1.629 256 N HN 0.504 nan 8.380 nan 0.000 0.481 257 H N 0.249 119.474 119.070 0.258 0.000 2.387 257 H HA -0.068 4.488 4.556 0.000 0.000 0.299 257 H C 1.423 176.821 175.328 0.116 0.000 1.090 257 H CA 2.137 58.310 56.048 0.208 0.000 1.332 257 H CB 0.295 30.148 29.762 0.152 0.000 1.386 257 H HN 0.815 nan 8.280 nan 0.000 0.516 258 E N 0.666 120.889 120.200 0.038 0.000 2.150 258 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 258 E C 2.237 178.806 176.600 -0.052 0.000 0.985 258 E CA 1.456 57.826 56.400 -0.051 0.000 0.814 258 E CB -0.267 29.436 29.700 0.005 0.000 0.752 258 E HN 0.813 nan 8.360 nan 0.000 0.466 259 E N 0.220 120.408 120.200 -0.020 0.000 2.110 259 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 259 E C 2.093 178.676 176.600 -0.029 0.000 0.988 259 E CA 1.840 58.224 56.400 -0.026 0.000 0.804 259 E CB -0.396 29.284 29.700 -0.034 0.000 0.745 259 E HN 0.266 nan 8.360 nan 0.000 0.458 260 V N 0.031 119.930 119.914 -0.024 0.000 2.379 260 V HA -0.168 3.952 4.120 -0.000 0.000 0.245 260 V C 2.366 178.436 176.094 -0.040 0.000 1.044 260 V CA 1.271 63.571 62.300 -0.001 0.000 1.036 260 V CB -0.588 31.287 31.823 0.086 0.000 0.664 260 V HN 0.267 nan 8.190 nan 0.000 0.453 261 L N -0.036 121.110 121.223 -0.127 0.000 2.056 261 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 261 L C 2.830 179.664 176.870 -0.060 0.000 1.078 261 L CA 2.081 56.846 54.840 -0.124 0.000 0.749 261 L CB -0.683 41.256 42.059 -0.199 0.000 0.901 261 L HN 0.411 nan 8.230 nan 0.000 0.433 262 E N 0.667 120.837 120.200 -0.050 0.000 2.077 262 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 262 E C 2.133 178.726 176.600 -0.012 0.000 0.989 262 E CA 1.564 57.948 56.400 -0.026 0.000 0.800 262 E CB -0.114 29.573 29.700 -0.021 0.000 0.746 262 E HN 0.371 nan 8.360 nan 0.000 0.452 263 A N 0.002 122.816 122.820 -0.009 0.000 1.933 263 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 263 A C 2.438 180.031 177.584 0.016 0.000 1.175 263 A CA 1.705 53.745 52.037 0.006 0.000 0.628 263 A CB -1.216 17.791 19.000 0.012 0.000 0.814 263 A HN 0.401 nan 8.150 nan 0.000 0.444 264 G N -0.103 108.704 108.800 0.013 0.000 2.421 264 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 264 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 264 G C 1.675 176.588 174.900 0.021 0.000 1.171 264 G CA 1.099 46.214 45.100 0.024 0.000 0.775 264 G HN 0.572 nan 8.290 nan 0.000 0.543 265 K N 0.189 120.594 120.400 0.007 0.000 2.057 265 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 265 K C 2.579 179.186 176.600 0.012 0.000 1.049 265 K CA 1.235 57.526 56.287 0.007 0.000 0.931 265 K CB -0.240 32.259 32.500 -0.001 0.000 0.714 265 K HN 0.484 nan 8.250 nan 0.000 0.440 266 Q N 0.969 120.775 119.800 0.010 0.000 2.096 266 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 266 Q C 1.333 177.344 176.000 0.017 0.000 0.982 266 Q CA 1.901 57.710 55.803 0.011 0.000 0.850 266 Q CB -0.080 28.663 28.738 0.009 0.000 0.901 266 Q HN 0.272 nan 8.270 nan 0.000 0.422 267 A N -0.285 122.552 122.820 0.028 0.000 2.415 267 A HA 0.500 4.820 4.320 -0.000 0.000 0.248 267 A C 1.731 179.345 177.584 0.050 0.000 1.299 267 A CA 0.629 52.690 52.037 0.039 0.000 0.899 267 A CB -0.190 18.840 19.000 0.049 0.000 0.997 267 A HN 0.517 nan 8.150 nan 0.000 0.506 268 A N 1.006 123.850 122.820 0.040 0.000 1.841 268 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 268 A C 2.189 179.801 177.584 0.046 0.000 1.199 268 A CA 1.799 53.863 52.037 0.045 0.000 0.621 268 A CB -0.590 18.428 19.000 0.029 0.000 0.835 268 A HN 0.662 nan 8.150 nan 0.000 0.445 269 Q N -0.125 119.693 119.800 0.029 0.000 2.181 269 Q HA -0.223 4.117 4.340 -0.000 0.000 0.205 269 Q C 1.906 177.921 176.000 0.026 0.000 0.980 269 Q CA 1.974 57.789 55.803 0.021 0.000 0.862 269 Q CB -0.456 28.285 28.738 0.004 0.000 0.905 269 Q HN 0.745 nan 8.270 nan 0.000 0.429 270 K N 0.317 120.735 120.400 0.030 0.000 2.021 270 K HA -0.063 4.257 4.320 -0.000 0.000 0.205 270 K C 2.218 178.877 176.600 0.099 0.000 1.047 270 K CA 0.693 56.998 56.287 0.029 0.000 0.943 270 K CB 0.069 32.583 32.500 0.024 0.000 0.725 270 K HN 0.126 nan 8.250 nan 0.000 0.439 271 L N 1.892 123.190 121.223 0.125 0.000 2.017 271 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 271 L C 2.154 179.145 176.870 0.203 0.000 1.073 271 L CA 1.721 56.674 54.840 0.188 0.000 0.745 271 L CB -0.547 41.639 42.059 0.212 0.000 0.894 271 L HN 0.235 nan 8.230 nan 0.000 0.432 272 E N -0.943 119.341 120.200 0.140 0.000 2.058 272 E HA -0.309 4.041 4.350 -0.000 0.000 0.194 272 E C 2.181 178.838 176.600 0.095 0.000 0.997 272 E CA 1.359 57.823 56.400 0.108 0.000 0.801 272 E CB -0.195 29.546 29.700 0.070 0.000 0.746 272 E HN 0.523 nan 8.360 nan 0.000 0.450 273 Q N -0.018 119.836 119.800 0.091 0.000 2.050 273 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 273 Q C 2.054 178.131 176.000 0.128 0.000 0.980 273 Q CA 1.345 57.192 55.803 0.074 0.000 0.840 273 Q CB -0.146 28.615 28.738 0.038 0.000 0.898 273 Q HN 0.256 nan 8.270 nan 0.000 0.424 274 F N 0.407 120.358 119.950 0.001 0.000 2.102 274 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 274 F C 1.952 177.771 175.800 0.032 0.000 1.105 274 F CA 1.156 59.168 58.000 0.021 0.000 1.239 274 F CB -0.503 38.525 39.000 0.047 0.000 0.991 274 F HN -0.093 nan 8.300 nan 0.000 0.474 275 V N -0.867 119.032 119.914 -0.026 0.000 2.427 275 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 275 V C 2.672 178.718 176.094 -0.080 0.000 1.051 275 V CA 1.860 64.113 62.300 -0.078 0.000 1.048 275 V CB -0.908 30.986 31.823 0.118 0.000 0.666 275 V HN 0.483 nan 8.190 nan 0.000 0.456 276 S N -0.317 115.369 115.700 -0.024 0.000 2.356 276 S HA -0.150 4.320 4.470 -0.000 0.000 0.223 276 S C 1.954 176.523 174.600 -0.052 0.000 1.032 276 S CA 1.659 59.845 58.200 -0.024 0.000 1.005 276 S CB -0.291 62.910 63.200 0.001 0.000 0.867 276 S HN 0.510 nan 8.310 nan 0.000 0.449 277 L N 0.894 122.084 121.223 -0.056 0.000 2.093 277 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 277 L C 2.442 179.240 176.870 -0.120 0.000 1.085 277 L CA 0.967 55.771 54.840 -0.059 0.000 0.755 277 L CB -0.511 41.544 42.059 -0.007 0.000 0.904 277 L HN 0.349 nan 8.230 nan 0.000 0.435 278 L N -0.972 120.111 121.223 -0.233 0.000 2.187 278 L HA -0.247 4.093 4.340 -0.000 0.000 0.213 278 L C 2.719 179.467 176.870 -0.203 0.000 1.100 278 L CA 0.772 55.431 54.840 -0.302 0.000 0.765 278 L CB -0.330 41.429 42.059 -0.499 0.000 0.904 278 L HN 0.354 nan 8.230 nan 0.000 0.437 279 M N -0.163 119.353 119.600 -0.140 0.000 2.195 279 M HA -0.113 4.367 4.480 -0.000 0.000 0.260 279 M C 1.302 177.553 176.300 -0.083 0.000 1.066 279 M CA 0.925 56.167 55.300 -0.097 0.000 1.089 279 M CB -1.239 31.323 32.600 -0.063 0.000 1.377 279 M HN 0.193 nan 8.290 nan 0.000 0.411 280 A N 0.998 123.771 122.820 -0.077 0.000 2.476 280 A HA 0.287 4.607 4.320 -0.000 0.000 0.275 280 A C 0.725 178.268 177.584 -0.068 0.000 1.133 280 A CA 0.392 52.394 52.037 -0.058 0.000 0.797 280 A CB -0.206 18.767 19.000 -0.046 0.000 1.081 280 A HN 0.529 nan 8.150 nan 0.000 0.510 281 S N 2.176 117.842 115.700 -0.057 0.000 3.723 281 S HA -0.097 4.373 4.470 -0.000 0.000 0.621 281 S C 0.556 175.108 174.600 -0.080 0.000 0.618 281 S CA 0.163 58.329 58.200 -0.056 0.000 1.427 281 S CB -1.230 61.941 63.200 -0.047 0.000 0.882 281 S HN 0.699 nan 8.310 nan 0.000 0.913 282 I N 4.654 125.182 120.570 -0.070 0.000 2.867 282 I HA 0.076 4.246 4.170 -0.000 0.000 0.265 282 I C 0.068 176.148 176.117 -0.061 0.000 1.162 282 I CA 0.330 61.581 61.300 -0.082 0.000 1.471 282 I CB -1.950 36.009 38.000 -0.067 0.000 1.123 282 I HN 0.521 nan 8.210 nan 0.000 0.440 283 P HA 0.123 nan 4.420 nan 0.000 0.200 283 P C 0.472 177.757 177.300 -0.025 0.000 1.072 283 P CA 0.716 63.797 63.100 -0.031 0.000 0.721 283 P CB 0.980 32.667 31.700 -0.020 0.000 0.730 284 V N 0.000 119.905 119.914 -0.015 0.000 2.409 284 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 284 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 284 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 284 V HN 0.000 nan 8.190 nan 0.000 0.556