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 1k0l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTQVAIIGA GPSGLLLGQL LHKAGIDNVI LERQTPDYVL GRIRAGVLEQ DATA SEQUENCE GMVDLLREAG VDRRMARDGL VHEGVEIAFA GQRRRIDLKR LSGGKTVTVY DATA SEQUENCE GQTEVTRDLM EAREACGATT VYQAAEVRLH DLQGERPYVT FERDGERLRL DATA SEQUENCE DCDYIAGCDG FHGISRQSIP AERLKVFERV YPFGWLGLLA DTPPVSHELI DATA SEQUENCE YANHPRGFAL CSQRSATRSQ YYVQVPLSEK VEDWSDERFW TELKARLPSE DATA SEQUENCE VAEKLVTGPS LEKSIAPLRS FVVEPMQHGR LFLAGDAAHI VPPTGAKGLN DATA SEQUENCE LAASDVSTLY RLLLKAYREG RGELLERYSA ICLRRIWKAE RFSWWMTSVL DATA SEQUENCE HRFPDTDAFS QRIQQTELEY YLGSEAGLAT IAENYVGLPY EEIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.336 176.300 0.060 0.000 1.140 1 M CA 0.000 55.339 55.300 0.064 0.000 0.988 1 M CB 0.000 32.673 32.600 0.121 0.000 1.302 2 K N 0.919 121.351 120.400 0.054 0.000 2.513 2 K HA 0.823 5.143 4.320 0.000 0.000 0.251 2 K C -1.760 174.869 176.600 0.049 0.000 0.939 2 K CA -0.173 56.144 56.287 0.049 0.000 0.793 2 K CB 2.709 35.227 32.500 0.030 0.000 1.241 2 K HN 0.783 nan 8.250 nan 0.000 0.431 3 T N 1.117 115.704 114.554 0.056 0.000 2.762 3 T HA 0.207 4.557 4.350 0.000 0.000 0.301 3 T C -0.081 174.653 174.700 0.057 0.000 1.299 3 T CA -0.339 61.790 62.100 0.049 0.000 1.005 3 T CB 1.884 70.784 68.868 0.053 0.000 1.377 3 T HN 0.684 nan 8.240 nan 0.000 0.504 4 Q N -0.160 119.668 119.800 0.046 0.000 2.134 4 Q HA 0.287 4.627 4.340 0.000 0.000 0.195 4 Q C -0.094 176.017 176.000 0.184 0.000 0.958 4 Q CA 0.727 56.581 55.803 0.086 0.000 0.840 4 Q CB 0.528 29.221 28.738 -0.075 0.000 0.918 4 Q HN 0.358 nan 8.270 nan 0.000 0.467 5 V N 1.087 121.088 119.914 0.144 0.000 2.443 5 V HA 0.505 4.625 4.120 0.000 0.000 0.293 5 V C -0.762 175.403 176.094 0.118 0.000 1.021 5 V CA -0.825 61.588 62.300 0.189 0.000 0.848 5 V CB 1.324 33.258 31.823 0.185 0.000 0.998 5 V HN 0.176 nan 8.190 nan 0.000 0.424 6 A N 6.497 129.391 122.820 0.122 0.000 2.328 6 A HA 0.827 5.147 4.320 0.000 0.000 0.284 6 A C -0.427 177.192 177.584 0.058 0.000 1.160 6 A CA -0.254 51.830 52.037 0.078 0.000 0.818 6 A CB 0.222 19.276 19.000 0.089 0.000 1.087 6 A HN 0.793 nan 8.150 nan 0.000 0.504 7 I N 4.110 124.687 120.570 0.011 0.000 2.411 7 I HA 0.230 4.400 4.170 0.000 0.000 0.284 7 I C -0.742 175.348 176.117 -0.046 0.000 1.012 7 I CA -0.532 60.765 61.300 -0.006 0.000 1.119 7 I CB 1.435 39.426 38.000 -0.015 0.000 1.261 7 I HN 0.419 nan 8.210 nan 0.000 0.448 8 I N 5.474 126.024 120.570 -0.033 0.000 2.312 8 I HA 0.512 4.682 4.170 0.000 0.000 0.291 8 I C 0.756 176.840 176.117 -0.056 0.000 1.031 8 I CA -0.061 61.204 61.300 -0.058 0.000 1.293 8 I CB 0.193 38.169 38.000 -0.040 0.000 1.403 8 I HN 0.825 nan 8.210 nan 0.000 0.484 9 G N 4.789 113.540 108.800 -0.082 0.000 3.233 9 G HA2 0.169 4.129 3.960 0.000 0.000 0.686 9 G HA3 0.169 4.129 3.960 0.000 0.000 0.686 9 G C -0.363 174.500 174.900 -0.062 0.000 1.153 9 G CA -0.379 44.686 45.100 -0.057 0.000 0.853 9 G HN 0.976 nan 8.290 nan 0.000 0.582 10 A N 1.639 124.428 122.820 -0.051 0.000 2.965 10 A HA 0.801 5.121 4.320 0.000 0.000 0.304 10 A C 1.258 178.870 177.584 0.047 0.000 1.214 10 A CA 1.070 53.089 52.037 -0.031 0.000 0.977 10 A CB -0.169 18.770 19.000 -0.102 0.000 1.127 10 A HN 2.080 nan 8.150 nan 0.000 0.572 11 G N -0.118 108.703 108.800 0.035 0.000 2.606 11 G HA2 0.481 4.442 3.960 0.000 0.000 0.262 11 G HA3 0.481 4.442 3.960 0.000 0.000 0.262 11 G C -1.456 173.464 174.900 0.034 0.000 1.394 11 G CA -1.128 44.000 45.100 0.046 0.000 1.044 11 G HN 0.101 nan 8.290 nan 0.000 0.553 12 P HA -0.078 nan 4.420 nan 0.000 0.215 12 P C 2.245 179.561 177.300 0.027 0.000 1.157 12 P CA 1.866 64.983 63.100 0.029 0.000 0.868 12 P CB 0.073 31.791 31.700 0.031 0.000 0.788 13 S N -0.374 115.342 115.700 0.027 0.000 2.351 13 S HA -0.148 4.322 4.470 0.000 0.000 0.220 13 S C 2.253 176.863 174.600 0.016 0.000 1.035 13 S CA 1.819 60.035 58.200 0.027 0.000 1.031 13 S CB -1.658 61.558 63.200 0.028 0.000 0.928 13 S HN 0.293 nan 8.310 nan 0.000 0.433 14 G N 1.478 110.283 108.800 0.008 0.000 2.446 14 G HA2 -0.151 3.809 3.960 0.000 0.000 0.217 14 G HA3 -0.151 3.809 3.960 0.000 0.000 0.217 14 G C 1.380 176.273 174.900 -0.012 0.000 1.168 14 G CA 0.768 45.864 45.100 -0.006 0.000 0.771 14 G HN 0.421 nan 8.290 nan 0.000 0.551 15 L N -0.429 120.791 121.223 -0.005 0.000 2.046 15 L HA -0.029 4.311 4.340 0.000 0.000 0.208 15 L C 2.686 179.550 176.870 -0.011 0.000 1.077 15 L CA 0.527 55.364 54.840 -0.005 0.000 0.747 15 L CB -0.406 41.662 42.059 0.015 0.000 0.896 15 L HN 0.225 nan 8.230 nan 0.000 0.432 16 L N -0.333 120.886 121.223 -0.006 0.000 2.056 16 L HA -0.171 4.169 4.340 0.000 0.000 0.207 16 L C 2.259 179.097 176.870 -0.053 0.000 1.078 16 L CA 1.521 56.349 54.840 -0.021 0.000 0.749 16 L CB -0.536 41.522 42.059 -0.001 0.000 0.901 16 L HN 0.129 nan 8.230 nan 0.000 0.433 17 L N -0.182 121.021 121.223 -0.032 0.000 2.046 17 L HA 0.008 4.348 4.340 0.000 0.000 0.208 17 L C 2.305 179.155 176.870 -0.033 0.000 1.077 17 L CA 2.156 56.976 54.840 -0.034 0.000 0.747 17 L CB -1.478 40.584 42.059 0.004 0.000 0.896 17 L HN 0.283 nan 8.230 nan 0.000 0.432 18 G N -1.561 107.229 108.800 -0.018 0.000 2.422 18 G HA2 -0.307 3.653 3.960 0.000 0.000 0.218 18 G HA3 -0.307 3.653 3.960 0.000 0.000 0.218 18 G C 1.521 176.427 174.900 0.010 0.000 1.146 18 G CA 0.791 45.889 45.100 -0.003 0.000 0.769 18 G HN 0.451 nan 8.290 nan 0.000 0.547 19 Q N -0.069 119.720 119.800 -0.018 0.000 2.123 19 Q HA 0.171 4.511 4.340 0.000 0.000 0.199 19 Q C 2.551 178.546 176.000 -0.007 0.000 0.966 19 Q CA 0.761 56.565 55.803 0.002 0.000 0.845 19 Q CB -0.327 28.397 28.738 -0.023 0.000 0.907 19 Q HN 0.504 nan 8.270 nan 0.000 0.439 20 L N -0.559 120.584 121.223 -0.134 0.000 2.056 20 L HA -0.163 4.177 4.340 0.000 0.000 0.207 20 L C 2.156 178.929 176.870 -0.161 0.000 1.078 20 L CA 0.918 55.555 54.840 -0.338 0.000 0.749 20 L CB -0.431 41.146 42.059 -0.804 0.000 0.901 20 L HN 0.261 nan 8.230 nan 0.000 0.433 21 L N -1.131 120.075 121.223 -0.029 0.000 2.093 21 L HA -0.244 4.096 4.340 0.000 0.000 0.208 21 L C 2.651 179.566 176.870 0.074 0.000 1.085 21 L CA 1.112 56.008 54.840 0.093 0.000 0.755 21 L CB -0.706 41.402 42.059 0.083 0.000 0.904 21 L HN 0.325 nan 8.230 nan 0.000 0.435 22 H N 0.908 119.968 119.070 -0.016 0.000 2.290 22 H HA -0.175 4.381 4.556 0.000 0.000 0.298 22 H C 2.162 177.488 175.328 -0.003 0.000 1.087 22 H CA 1.793 57.834 56.048 -0.013 0.000 1.291 22 H CB 0.129 29.881 29.762 -0.018 0.000 1.369 22 H HN 0.089 nan 8.280 nan 0.000 0.492 23 K N -0.380 120.012 120.400 -0.013 0.000 2.283 23 K HA 0.026 4.346 4.320 0.000 0.000 0.202 23 K C 1.897 178.475 176.600 -0.036 0.000 1.048 23 K CA 0.741 56.995 56.287 -0.055 0.000 0.948 23 K CB 0.154 32.665 32.500 0.018 0.000 0.742 23 K HN 0.374 nan 8.250 nan 0.000 0.458 24 A N 0.470 123.303 122.820 0.021 0.000 2.251 24 A HA 0.216 4.536 4.320 0.000 0.000 0.209 24 A C 1.293 178.868 177.584 -0.015 0.000 1.187 24 A CA 0.687 52.760 52.037 0.060 0.000 0.823 24 A CB -0.148 18.973 19.000 0.201 0.000 0.846 24 A HN 0.370 nan 8.150 nan 0.000 0.486 25 G N -0.710 108.042 108.800 -0.080 0.000 2.137 25 G HA2 -0.213 3.747 3.960 0.000 0.000 0.237 25 G HA3 -0.213 3.747 3.960 0.000 0.000 0.237 25 G C -0.010 174.822 174.900 -0.113 0.000 1.002 25 G CA 0.316 45.354 45.100 -0.103 0.000 0.702 25 G HN 0.482 nan 8.290 nan 0.000 0.515 26 I N 1.687 122.192 120.570 -0.108 0.000 2.330 26 I HA 0.231 4.401 4.170 0.000 0.000 0.289 26 I C -0.241 175.809 176.117 -0.112 0.000 1.001 26 I CA -0.975 60.212 61.300 -0.189 0.000 1.193 26 I CB 0.955 38.832 38.000 -0.205 0.000 1.345 26 I HN -0.023 nan 8.210 nan 0.000 0.461 27 D N 6.336 126.664 120.400 -0.121 0.000 2.493 27 D HA 0.073 4.713 4.640 0.000 0.000 0.240 27 D C -0.379 175.915 176.300 -0.009 0.000 1.142 27 D CA 0.674 54.649 54.000 -0.041 0.000 0.872 27 D CB 0.604 41.383 40.800 -0.036 0.000 1.173 27 D HN 0.680 nan 8.370 nan 0.000 0.467 28 N N -1.046 117.670 118.700 0.026 0.000 2.484 28 N HA 0.565 5.305 4.740 0.000 0.000 0.269 28 N C -1.831 173.692 175.510 0.022 0.000 1.237 28 N CA -0.929 52.140 53.050 0.033 0.000 0.838 28 N CB 1.472 39.982 38.487 0.037 0.000 1.593 28 N HN 0.069 nan 8.380 nan 0.000 0.485 29 V N 1.126 121.045 119.914 0.009 0.000 2.709 29 V HA 0.507 4.627 4.120 0.000 0.000 0.308 29 V C -0.630 175.427 176.094 -0.062 0.000 1.062 29 V CA -0.629 61.658 62.300 -0.023 0.000 0.901 29 V CB 1.655 33.474 31.823 -0.007 0.000 1.003 29 V HN 0.698 nan 8.190 nan 0.000 0.425 30 I N 5.170 125.671 120.570 -0.116 0.000 2.378 30 I HA 0.463 4.633 4.170 0.000 0.000 0.291 30 I C -0.806 175.152 176.117 -0.265 0.000 0.992 30 I CA -0.476 60.725 61.300 -0.164 0.000 1.154 30 I CB 1.617 39.513 38.000 -0.173 0.000 1.315 30 I HN 0.330 nan 8.210 nan 0.000 0.448 31 L N 6.048 127.108 121.223 -0.273 0.000 2.280 31 L HA 0.460 4.800 4.340 0.000 0.000 0.287 31 L C -0.375 176.313 176.870 -0.304 0.000 1.023 31 L CA -0.487 54.125 54.840 -0.381 0.000 0.819 31 L CB 1.438 43.227 42.059 -0.450 0.000 1.212 31 L HN 0.509 nan 8.230 nan 0.000 0.420 32 E N 2.695 122.689 120.200 -0.343 0.000 2.187 32 E HA 0.256 4.606 4.350 0.000 0.000 0.268 32 E C 0.566 177.097 176.600 -0.115 0.000 0.896 32 E CA -0.586 55.679 56.400 -0.225 0.000 0.766 32 E CB 1.627 31.132 29.700 -0.324 0.000 1.142 32 E HN 0.447 nan 8.360 nan 0.000 0.408 33 R N 3.039 123.502 120.500 -0.061 0.000 2.075 33 R HA -0.035 4.305 4.340 0.000 0.000 0.232 33 R C 0.387 176.671 176.300 -0.026 0.000 1.126 33 R CA 1.061 57.137 56.100 -0.041 0.000 0.963 33 R CB 0.161 30.433 30.300 -0.046 0.000 0.858 33 R HN 0.548 nan 8.270 nan 0.000 0.435 34 Q N 0.447 120.243 119.800 -0.005 0.000 2.177 34 Q HA 0.140 4.480 4.340 0.000 0.000 0.183 34 Q C 0.071 176.157 176.000 0.142 0.000 1.040 34 Q CA 0.156 55.936 55.803 -0.039 0.000 1.089 34 Q CB 0.730 29.397 28.738 -0.119 0.000 1.130 34 Q HN 0.286 nan 8.270 nan 0.000 0.575 35 T N -3.340 111.281 114.554 0.111 0.000 2.927 35 T HA 0.310 4.660 4.350 0.000 0.000 0.281 35 T C -2.004 172.657 174.700 -0.064 0.000 0.998 35 T CA -1.846 60.288 62.100 0.057 0.000 1.019 35 T CB 1.093 69.973 68.868 0.020 0.000 1.061 35 T HN 0.095 nan 8.240 nan 0.000 0.518 36 P HA -0.092 nan 4.420 nan 0.000 0.215 36 P C 1.124 178.316 177.300 -0.179 0.000 1.157 36 P CA 1.076 63.827 63.100 -0.582 0.000 0.874 36 P CB 0.007 31.281 31.700 -0.710 0.000 0.790 37 D N -2.128 118.204 120.400 -0.113 0.000 2.178 37 D HA -0.183 4.457 4.640 0.000 0.000 0.201 37 D C 1.893 178.194 176.300 0.001 0.000 0.980 37 D CA 1.073 55.045 54.000 -0.047 0.000 0.842 37 D CB -0.755 40.026 40.800 -0.031 0.000 0.948 37 D HN 0.231 nan 8.370 nan 0.000 0.472 38 Y N 1.527 121.799 120.300 -0.048 0.000 2.145 38 Y HA -0.218 4.332 4.550 0.000 0.000 0.286 38 Y C 2.272 178.171 175.900 -0.001 0.000 1.145 38 Y CA 1.124 59.215 58.100 -0.014 0.000 1.148 38 Y CB -0.202 38.261 38.460 0.004 0.000 0.981 38 Y HN -0.225 nan 8.280 nan 0.000 0.507 39 V N -0.313 119.709 119.914 0.180 0.000 2.343 39 V HA -0.281 3.839 4.120 0.000 0.000 0.247 39 V C 2.196 178.289 176.094 -0.001 0.000 1.051 39 V CA 1.589 63.961 62.300 0.120 0.000 1.036 39 V CB -0.776 31.149 31.823 0.171 0.000 0.654 39 V HN 0.332 nan 8.190 nan 0.000 0.451 40 L N 1.184 122.393 121.223 -0.024 0.000 2.362 40 L HA 0.046 4.386 4.340 0.000 0.000 0.219 40 L C 2.309 179.129 176.870 -0.084 0.000 1.134 40 L CA 1.807 56.618 54.840 -0.049 0.000 0.807 40 L CB -1.273 40.756 42.059 -0.050 0.000 0.927 40 L HN 0.336 nan 8.230 nan 0.000 0.447 41 G N -1.058 107.661 108.800 -0.134 0.000 2.534 41 G HA2 -0.145 3.815 3.960 0.000 0.000 0.217 41 G HA3 -0.145 3.815 3.960 0.000 0.000 0.217 41 G C 0.909 175.704 174.900 -0.176 0.000 1.128 41 G CA -0.244 44.751 45.100 -0.176 0.000 0.784 41 G HN 0.273 nan 8.290 nan 0.000 0.542 42 R N 0.968 121.370 120.500 -0.163 0.000 2.291 42 R HA 0.265 4.605 4.340 0.000 0.000 0.333 42 R C 0.011 176.269 176.300 -0.071 0.000 1.082 42 R CA -0.316 55.715 56.100 -0.115 0.000 0.948 42 R CB 0.565 30.817 30.300 -0.080 0.000 1.009 42 R HN 0.418 nan 8.270 nan 0.000 0.460 43 I N 1.139 121.672 120.570 -0.061 0.000 2.322 43 I HA 0.295 4.465 4.170 0.000 0.000 0.292 43 I C -0.442 175.662 176.117 -0.022 0.000 1.060 43 I CA -0.330 60.942 61.300 -0.046 0.000 1.309 43 I CB 0.472 38.445 38.000 -0.046 0.000 1.415 43 I HN 0.310 nan 8.210 nan 0.000 0.492 44 R N 5.497 125.983 120.500 -0.022 0.000 2.628 44 R HA 0.712 5.052 4.340 0.000 0.000 0.288 44 R C -0.208 176.090 176.300 -0.003 0.000 0.980 44 R CA -0.670 55.433 56.100 0.004 0.000 0.891 44 R CB 1.990 32.292 30.300 0.004 0.000 1.188 44 R HN 0.853 nan 8.270 nan 0.000 0.450 45 A N 0.978 123.819 122.820 0.036 0.000 2.645 45 A HA 0.829 5.149 4.320 0.000 0.000 0.245 45 A C 0.197 177.796 177.584 0.025 0.000 1.758 45 A CA 0.215 52.270 52.037 0.030 0.000 0.850 45 A CB 0.126 19.177 19.000 0.084 0.000 1.656 45 A HN 0.778 nan 8.150 nan 0.000 0.641 46 G N -3.449 105.377 108.800 0.044 0.000 2.405 46 G HA2 0.519 4.479 3.960 0.000 0.000 0.303 46 G HA3 0.519 4.479 3.960 0.000 0.000 0.303 46 G C -1.812 173.121 174.900 0.055 0.000 1.644 46 G CA -0.123 45.005 45.100 0.047 0.000 0.899 46 G HN 1.246 nan 8.290 nan 0.000 0.667 47 V N 2.916 122.864 119.914 0.056 0.000 2.380 47 V HA 0.365 4.485 4.120 0.000 0.000 0.272 47 V C 0.267 176.376 176.094 0.024 0.000 1.011 47 V CA -0.584 61.740 62.300 0.041 0.000 0.826 47 V CB 1.014 32.879 31.823 0.070 0.000 1.040 47 V HN 0.676 nan 8.190 nan 0.000 0.441 48 L N 3.397 124.643 121.223 0.038 0.000 2.360 48 L HA 0.454 4.794 4.340 0.000 0.000 0.276 48 L C 0.752 177.636 176.870 0.024 0.000 1.121 48 L CA -0.174 54.692 54.840 0.043 0.000 0.845 48 L CB 0.591 42.692 42.059 0.071 0.000 1.143 48 L HN 0.557 nan 8.230 nan 0.000 0.452 49 E N 1.389 121.602 120.200 0.021 0.000 2.392 49 E HA -0.046 4.304 4.350 0.000 0.000 0.259 49 E C 0.446 177.044 176.600 -0.002 0.000 1.108 49 E CA -0.318 56.086 56.400 0.008 0.000 0.916 49 E CB 0.896 30.612 29.700 0.027 0.000 0.989 49 E HN 0.448 nan 8.360 nan 0.000 0.432 50 Q N 1.598 121.382 119.800 -0.027 0.000 2.112 50 Q HA -0.164 4.176 4.340 0.000 0.000 0.206 50 Q C 1.889 177.823 176.000 -0.109 0.000 0.987 50 Q CA 2.316 58.086 55.803 -0.054 0.000 0.858 50 Q CB -0.667 28.035 28.738 -0.061 0.000 0.905 50 Q HN 0.792 nan 8.270 nan 0.000 0.420 51 G N 0.350 109.032 108.800 -0.197 0.000 2.440 51 G HA2 -0.324 3.636 3.960 0.000 0.000 0.218 51 G HA3 -0.324 3.636 3.960 0.000 0.000 0.218 51 G C 1.466 176.288 174.900 -0.130 0.000 1.154 51 G CA 1.073 45.908 45.100 -0.442 0.000 0.767 51 G HN 0.487 nan 8.290 nan 0.000 0.552 52 M N 0.229 119.859 119.600 0.050 0.000 2.200 52 M HA 0.008 4.488 4.480 0.000 0.000 0.265 52 M C 2.460 178.793 176.300 0.054 0.000 1.066 52 M CA 1.087 56.455 55.300 0.113 0.000 1.127 52 M CB -0.023 32.648 32.600 0.119 0.000 1.379 52 M HN 0.066 nan 8.290 nan 0.000 0.420 53 V N 1.101 121.027 119.914 0.019 0.000 2.343 53 V HA -0.296 3.824 4.120 0.000 0.000 0.247 53 V C 1.840 177.930 176.094 -0.007 0.000 1.051 53 V CA 2.144 64.447 62.300 0.005 0.000 1.036 53 V CB -0.976 30.841 31.823 -0.011 0.000 0.654 53 V HN 0.491 nan 8.190 nan 0.000 0.451 54 D N -0.224 120.160 120.400 -0.027 0.000 2.117 54 D HA -0.147 4.493 4.640 0.000 0.000 0.197 54 D C 1.989 178.289 176.300 0.001 0.000 0.987 54 D CA 1.057 55.040 54.000 -0.028 0.000 0.829 54 D CB -0.274 40.486 40.800 -0.065 0.000 0.961 54 D HN 0.312 nan 8.370 nan 0.000 0.460 55 L N 0.736 121.975 121.223 0.026 0.000 2.046 55 L HA -0.106 4.234 4.340 0.000 0.000 0.208 55 L C 2.296 179.178 176.870 0.019 0.000 1.077 55 L CA 1.269 56.140 54.840 0.052 0.000 0.747 55 L CB -0.550 41.580 42.059 0.119 0.000 0.896 55 L HN 0.012 nan 8.230 nan 0.000 0.432 56 L N -1.165 120.074 121.223 0.026 0.000 2.083 56 L HA -0.233 4.107 4.340 0.000 0.000 0.209 56 L C 2.735 179.609 176.870 0.006 0.000 1.083 56 L CA 1.277 56.129 54.840 0.020 0.000 0.752 56 L CB -0.430 41.652 42.059 0.039 0.000 0.899 56 L HN 0.238 nan 8.230 nan 0.000 0.433 57 R N -0.126 120.375 120.500 0.001 0.000 2.073 57 R HA -0.215 4.125 4.340 0.000 0.000 0.234 57 R C 2.226 178.527 176.300 0.001 0.000 1.134 57 R CA 1.648 57.746 56.100 -0.003 0.000 0.952 57 R CB -0.357 29.938 30.300 -0.008 0.000 0.850 57 R HN 0.365 nan 8.270 nan 0.000 0.433 58 E N 0.730 120.933 120.200 0.004 0.000 2.209 58 E HA -0.189 4.161 4.350 0.000 0.000 0.196 58 E C 1.561 178.154 176.600 -0.012 0.000 0.993 58 E CA 1.197 57.602 56.400 0.008 0.000 0.819 58 E CB -0.001 29.715 29.700 0.026 0.000 0.745 58 E HN 0.401 nan 8.360 nan 0.000 0.477 59 A N 0.073 122.877 122.820 -0.027 0.000 2.167 59 A HA 0.184 4.504 4.320 0.000 0.000 0.214 59 A C 1.805 179.388 177.584 -0.002 0.000 1.151 59 A CA 0.973 52.989 52.037 -0.036 0.000 0.735 59 A CB -0.472 18.503 19.000 -0.041 0.000 0.802 59 A HN 0.511 nan 8.150 nan 0.000 0.467 60 G N -1.946 106.857 108.800 0.005 0.000 2.143 60 G HA2 -0.181 3.779 3.960 0.000 0.000 0.248 60 G HA3 -0.181 3.779 3.960 0.000 0.000 0.248 60 G C 0.165 175.073 174.900 0.013 0.000 0.991 60 G CA 0.233 45.341 45.100 0.013 0.000 0.689 60 G HN 0.977 nan 8.290 nan 0.000 0.522 61 V N 1.561 121.483 119.914 0.012 0.000 2.446 61 V HA 0.377 4.497 4.120 0.000 0.000 0.257 61 V C 0.540 176.646 176.094 0.019 0.000 1.036 61 V CA 0.230 62.542 62.300 0.021 0.000 1.196 61 V CB 0.763 32.604 31.823 0.030 0.000 1.446 61 V HN 0.527 nan 8.190 nan 0.000 0.558 62 D N 0.496 120.894 120.400 -0.003 0.000 2.510 62 D HA 0.000 4.640 4.640 0.000 0.000 0.234 62 D C 1.586 177.850 176.300 -0.060 0.000 1.178 62 D CA -0.416 53.563 54.000 -0.035 0.000 0.816 62 D CB 0.398 41.176 40.800 -0.036 0.000 1.143 62 D HN 0.310 nan 8.370 nan 0.000 0.526 63 R N 1.462 121.943 120.500 -0.032 0.000 2.094 63 R HA -0.118 4.222 4.340 0.000 0.000 0.239 63 R C 2.379 178.647 176.300 -0.054 0.000 1.137 63 R CA 1.665 57.745 56.100 -0.034 0.000 0.943 63 R CB -0.054 30.239 30.300 -0.011 0.000 0.850 63 R HN 0.035 nan 8.270 nan 0.000 0.433 64 R N 0.082 120.561 120.500 -0.035 0.000 2.115 64 R HA -0.092 4.248 4.340 0.000 0.000 0.230 64 R C 2.424 178.602 176.300 -0.204 0.000 1.111 64 R CA 1.612 57.694 56.100 -0.030 0.000 0.976 64 R CB -0.185 30.165 30.300 0.084 0.000 0.870 64 R HN 0.329 nan 8.270 nan 0.000 0.445 65 M N -0.344 119.017 119.600 -0.398 0.000 2.175 65 M HA -0.069 4.411 4.480 0.000 0.000 0.264 65 M C 1.952 177.951 176.300 -0.501 0.000 1.063 65 M CA 1.990 56.724 55.300 -0.942 0.000 1.119 65 M CB -0.027 32.147 32.600 -0.710 0.000 1.377 65 M HN 0.230 nan 8.290 nan 0.000 0.415 66 A N 0.337 123.001 122.820 -0.260 0.000 2.015 66 A HA -0.158 4.162 4.320 0.000 0.000 0.219 66 A C 2.202 179.712 177.584 -0.123 0.000 1.163 66 A CA 1.644 53.588 52.037 -0.156 0.000 0.646 66 A CB -0.641 18.302 19.000 -0.096 0.000 0.806 66 A HN 0.660 nan 8.150 nan 0.000 0.448 67 R N -0.910 119.517 120.500 -0.121 0.000 2.090 67 R HA -0.040 4.300 4.340 0.000 0.000 0.219 67 R C 0.517 176.784 176.300 -0.055 0.000 1.100 67 R CA 1.391 57.451 56.100 -0.068 0.000 0.991 67 R CB 0.070 30.346 30.300 -0.040 0.000 0.893 67 R HN 0.346 nan 8.270 nan 0.000 0.443 68 D N -0.508 119.845 120.400 -0.079 0.000 2.389 68 D HA 0.115 4.755 4.640 0.000 0.000 0.206 68 D C 0.368 176.673 176.300 0.007 0.000 1.055 68 D CA 0.309 54.315 54.000 0.010 0.000 0.856 68 D CB 0.470 41.356 40.800 0.144 0.000 0.957 68 D HN 0.270 nan 8.370 nan 0.000 0.509 69 G N 0.620 109.312 108.800 -0.181 0.000 2.491 69 G HA2 0.367 4.327 3.960 0.000 0.000 0.242 69 G HA3 0.367 4.327 3.960 0.000 0.000 0.242 69 G C -0.514 174.378 174.900 -0.013 0.000 1.266 69 G CA -0.242 44.785 45.100 -0.120 0.000 0.844 69 G HN -0.019 nan 8.290 nan 0.000 0.571 70 L N 1.916 123.160 121.223 0.035 0.000 2.276 70 L HA 0.278 4.618 4.340 0.000 0.000 0.286 70 L C 0.234 177.154 176.870 0.083 0.000 1.024 70 L CA -0.604 54.282 54.840 0.078 0.000 0.826 70 L CB 1.613 43.756 42.059 0.140 0.000 1.211 70 L HN 0.219 nan 8.230 nan 0.000 0.422 71 V N 3.594 123.582 119.914 0.124 0.000 2.455 71 V HA 0.187 4.307 4.120 0.000 0.000 0.273 71 V C 0.204 176.483 176.094 0.308 0.000 1.045 71 V CA -0.377 62.006 62.300 0.138 0.000 0.976 71 V CB -0.081 31.787 31.823 0.075 0.000 0.993 71 V HN 0.603 nan 8.190 nan 0.000 0.475 72 H N 3.823 122.940 119.070 0.079 0.000 2.504 72 H HA 0.310 4.866 4.556 0.000 0.000 0.322 72 H C 0.274 175.660 175.328 0.097 0.000 1.055 72 H CA -0.572 55.534 56.048 0.096 0.000 1.231 72 H CB 1.967 31.812 29.762 0.139 0.000 1.417 72 H HN 0.688 nan 8.280 nan 0.000 0.472 73 E N 2.384 122.680 120.200 0.161 0.000 2.474 73 E HA 0.121 4.471 4.350 0.000 0.000 0.194 73 E C 0.765 177.427 176.600 0.103 0.000 1.041 73 E CA -0.167 56.300 56.400 0.111 0.000 0.874 73 E CB 0.874 30.613 29.700 0.066 0.000 0.914 73 E HN 0.687 nan 8.360 nan 0.000 0.498 74 G N 0.208 109.073 108.800 0.108 0.000 2.682 74 G HA2 0.505 4.465 3.960 0.000 0.000 0.290 74 G HA3 0.505 4.465 3.960 0.000 0.000 0.290 74 G C -1.800 173.152 174.900 0.086 0.000 1.425 74 G CA -0.438 44.707 45.100 0.076 0.000 0.807 74 G HN -0.000 nan 8.290 nan 0.000 0.482 75 V N -0.817 119.114 119.914 0.029 0.000 3.087 75 V HA 0.750 4.871 4.120 0.000 0.000 0.306 75 V C -1.361 174.758 176.094 0.042 0.000 1.187 75 V CA -0.755 61.564 62.300 0.031 0.000 0.999 75 V CB 2.222 33.937 31.823 -0.180 0.000 1.049 75 V HN 0.860 nan 8.190 nan 0.000 0.431 76 E N 4.467 124.731 120.200 0.108 0.000 2.277 76 E HA 0.617 4.967 4.350 0.000 0.000 0.266 76 E C -1.380 175.333 176.600 0.189 0.000 0.901 76 E CA -0.770 55.699 56.400 0.115 0.000 0.782 76 E CB 2.910 32.659 29.700 0.082 0.000 1.228 76 E HN 0.570 nan 8.360 nan 0.000 0.424 77 I N 1.660 122.336 120.570 0.176 0.000 2.447 77 I HA 0.427 4.597 4.170 0.000 0.000 0.287 77 I C -0.641 175.621 176.117 0.241 0.000 1.023 77 I CA -0.680 60.752 61.300 0.219 0.000 1.083 77 I CB 1.818 39.922 38.000 0.174 0.000 1.245 77 I HN 0.478 nan 8.210 nan 0.000 0.434 78 A N 7.159 130.109 122.820 0.217 0.000 2.317 78 A HA 0.942 5.262 4.320 0.000 0.000 0.327 78 A C -0.943 176.820 177.584 0.298 0.000 1.178 78 A CA -0.336 51.813 52.037 0.186 0.000 0.817 78 A CB 0.827 19.876 19.000 0.082 0.000 1.189 78 A HN 0.690 nan 8.150 nan 0.000 0.489 79 F N -1.006 118.957 119.950 0.022 0.000 2.708 79 F HA 0.567 5.095 4.527 0.000 0.000 0.309 79 F C 0.232 176.029 175.800 -0.005 0.000 1.120 79 F CA -0.176 57.829 58.000 0.008 0.000 0.978 79 F CB 1.022 40.027 39.000 0.008 0.000 1.283 79 F HN 1.914 nan 8.300 nan 0.000 0.439 80 A N 1.835 124.594 122.820 -0.101 0.000 2.791 80 A HA 0.253 4.573 4.320 0.000 0.000 0.292 80 A C 1.871 179.319 177.584 -0.226 0.000 1.487 80 A CA 1.535 53.451 52.037 -0.202 0.000 0.760 80 A CB -2.327 16.497 19.000 -0.292 0.000 1.031 80 A HN 3.116 nan 8.150 nan 0.000 0.503 81 G N -2.009 106.710 108.800 -0.136 0.000 2.175 81 G HA2 -0.209 3.751 3.960 0.000 0.000 0.265 81 G HA3 -0.209 3.751 3.960 0.000 0.000 0.265 81 G C 0.039 174.862 174.900 -0.129 0.000 0.979 81 G CA 1.685 46.727 45.100 -0.098 0.000 0.663 81 G HN 2.349 nan 8.290 nan 0.000 0.533 82 Q N -1.004 118.668 119.800 -0.214 0.000 2.387 82 Q HA 0.762 5.102 4.340 0.000 0.000 0.273 82 Q C -0.485 175.438 176.000 -0.127 0.000 1.089 82 Q CA -1.240 54.450 55.803 -0.189 0.000 0.824 82 Q CB 1.667 30.247 28.738 -0.263 0.000 1.367 82 Q HN 0.325 nan 8.270 nan 0.000 0.443 83 R N 1.510 121.975 120.500 -0.059 0.000 2.255 83 R HA 0.451 4.791 4.340 0.000 0.000 0.326 83 R C -0.689 175.627 176.300 0.026 0.000 0.986 83 R CA -0.824 55.277 56.100 0.002 0.000 0.847 83 R CB 1.055 31.355 30.300 0.001 0.000 1.111 83 R HN 0.381 nan 8.270 nan 0.000 0.452 84 R N 3.062 123.615 120.500 0.089 0.000 2.310 84 R HA 0.264 4.604 4.340 0.000 0.000 0.324 84 R C -0.229 176.128 176.300 0.096 0.000 0.955 84 R CA -0.750 55.416 56.100 0.110 0.000 0.830 84 R CB 1.535 31.964 30.300 0.215 0.000 1.154 84 R HN 0.508 nan 8.270 nan 0.000 0.458 85 R N 3.152 123.690 120.500 0.064 0.000 2.349 85 R HA 0.412 4.752 4.340 0.000 0.000 0.299 85 R C -0.443 175.885 176.300 0.046 0.000 1.027 85 R CA -0.391 55.739 56.100 0.050 0.000 0.958 85 R CB 0.678 30.998 30.300 0.034 0.000 1.047 85 R HN 0.533 nan 8.270 nan 0.000 0.468 86 I N 3.603 124.194 120.570 0.035 0.000 2.354 86 I HA 0.096 4.266 4.170 0.000 0.000 0.286 86 I C -0.356 175.774 176.117 0.023 0.000 1.007 86 I CA -0.516 60.800 61.300 0.027 0.000 1.167 86 I CB 1.607 39.613 38.000 0.010 0.000 1.320 86 I HN 0.528 nan 8.210 nan 0.000 0.458 87 D N 7.331 127.748 120.400 0.028 0.000 2.498 87 D HA 0.127 4.767 4.640 0.000 0.000 0.229 87 D C 1.168 177.492 176.300 0.039 0.000 1.188 87 D CA 0.144 54.163 54.000 0.032 0.000 1.028 87 D CB 0.562 41.378 40.800 0.026 0.000 1.087 87 D HN 0.462 nan 8.370 nan 0.000 0.510 88 L N 2.541 123.796 121.223 0.054 0.000 1.990 88 L HA -0.228 4.112 4.340 0.000 0.000 0.213 88 L C 2.513 179.420 176.870 0.062 0.000 1.072 88 L CA 1.277 56.162 54.840 0.075 0.000 0.755 88 L CB -0.411 41.726 42.059 0.131 0.000 0.889 88 L HN 0.331 nan 8.230 nan 0.000 0.432 89 K N -0.022 120.414 120.400 0.060 0.000 1.991 89 K HA -0.245 4.075 4.320 0.000 0.000 0.212 89 K C 2.514 179.133 176.600 0.031 0.000 1.049 89 K CA 1.490 57.804 56.287 0.046 0.000 0.932 89 K CB -0.135 32.391 32.500 0.044 0.000 0.717 89 K HN 0.070 nan 8.250 nan 0.000 0.441 90 R N 0.989 121.505 120.500 0.027 0.000 2.073 90 R HA -0.092 4.248 4.340 0.000 0.000 0.234 90 R C 2.256 178.566 176.300 0.016 0.000 1.134 90 R CA 1.392 57.504 56.100 0.019 0.000 0.952 90 R CB -0.523 29.787 30.300 0.017 0.000 0.850 90 R HN 0.313 nan 8.270 nan 0.000 0.433 91 L N 0.850 122.084 121.223 0.019 0.000 2.456 91 L HA -0.084 4.256 4.340 0.000 0.000 0.224 91 L C 1.919 178.796 176.870 0.011 0.000 1.148 91 L CA 1.326 56.175 54.840 0.014 0.000 0.825 91 L CB -0.089 41.980 42.059 0.017 0.000 0.937 91 L HN 0.275 nan 8.230 nan 0.000 0.450 92 S N -2.408 113.301 115.700 0.015 0.000 2.540 92 S HA 0.287 4.757 4.470 0.000 0.000 0.222 92 S C 1.364 175.968 174.600 0.006 0.000 1.008 92 S CA 0.296 58.502 58.200 0.009 0.000 0.939 92 S CB 1.120 64.329 63.200 0.016 0.000 0.865 92 S HN 0.395 nan 8.310 nan 0.000 0.499 93 G N 0.331 109.136 108.800 0.009 0.000 2.157 93 G HA2 0.137 4.097 3.960 0.000 0.000 0.239 93 G HA3 0.137 4.097 3.960 0.000 0.000 0.239 93 G C 0.889 175.794 174.900 0.007 0.000 0.982 93 G CA 0.171 45.274 45.100 0.006 0.000 0.650 93 G HN 1.820 nan 8.290 nan 0.000 0.527 94 G N -1.191 107.616 108.800 0.012 0.000 2.613 94 G HA2 -0.055 3.905 3.960 0.000 0.000 0.199 94 G HA3 -0.055 3.905 3.960 0.000 0.000 0.199 94 G C 0.205 175.115 174.900 0.016 0.000 0.991 94 G CA 0.410 45.518 45.100 0.013 0.000 0.756 94 G HN 0.682 nan 8.290 nan 0.000 0.515 95 K N 1.503 121.914 120.400 0.018 0.000 2.237 95 K HA 0.578 4.898 4.320 0.000 0.000 0.270 95 K C 0.536 177.164 176.600 0.047 0.000 1.015 95 K CA 0.694 56.994 56.287 0.021 0.000 0.949 95 K CB 1.109 33.615 32.500 0.010 0.000 0.976 95 K HN 0.388 nan 8.250 nan 0.000 0.472 96 T N -2.583 112.002 114.554 0.052 0.000 2.716 96 T HA 0.629 4.979 4.350 0.000 0.000 0.286 96 T C -0.393 174.360 174.700 0.089 0.000 1.052 96 T CA -0.933 61.220 62.100 0.088 0.000 1.024 96 T CB 1.149 70.067 68.868 0.083 0.000 1.349 96 T HN 0.349 nan 8.240 nan 0.000 0.525 97 V N -2.088 117.899 119.914 0.122 0.000 2.914 97 V HA 0.886 5.006 4.120 0.000 0.000 0.314 97 V C -0.710 175.417 176.094 0.054 0.000 1.084 97 V CA -0.749 61.605 62.300 0.090 0.000 0.963 97 V CB 1.662 33.566 31.823 0.135 0.000 1.025 97 V HN 1.089 nan 8.190 nan 0.000 0.432 98 T N 2.472 117.036 114.554 0.017 0.000 2.786 98 T HA 0.522 4.872 4.350 0.000 0.000 0.283 98 T C -0.373 174.314 174.700 -0.022 0.000 0.992 98 T CA -0.318 61.776 62.100 -0.010 0.000 0.954 98 T CB 1.426 70.294 68.868 0.001 0.000 0.934 98 T HN 0.710 nan 8.240 nan 0.000 0.440 99 V N 5.340 125.185 119.914 -0.115 0.000 2.387 99 V HA 0.331 4.451 4.120 0.000 0.000 0.260 99 V C -0.860 175.300 176.094 0.110 0.000 1.054 99 V CA -0.298 61.955 62.300 -0.079 0.000 0.967 99 V CB -0.661 31.009 31.823 -0.256 0.000 1.036 99 V HN 0.794 nan 8.190 nan 0.000 0.481 100 Y N 3.766 124.046 120.300 -0.034 0.000 2.323 100 Y HA 0.601 5.151 4.550 0.000 0.000 0.322 100 Y C 0.467 176.368 175.900 0.001 0.000 1.133 100 Y CA -0.913 57.180 58.100 -0.012 0.000 1.093 100 Y CB 1.437 39.893 38.460 -0.007 0.000 1.203 100 Y HN 0.674 nan 8.280 nan 0.000 0.427 101 G N 4.053 112.708 108.800 -0.242 0.000 2.484 101 G HA2 0.036 3.996 3.960 0.000 0.000 0.235 101 G HA3 0.036 3.996 3.960 0.000 0.000 0.235 101 G C 0.624 175.372 174.900 -0.252 0.000 1.282 101 G CA 0.076 45.051 45.100 -0.209 0.000 0.857 101 G HN 0.909 nan 8.290 nan 0.000 0.571 102 Q N 0.883 120.614 119.800 -0.114 0.000 2.135 102 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 102 Q C 2.351 178.287 176.000 -0.106 0.000 0.981 102 Q CA 2.055 57.811 55.803 -0.078 0.000 0.856 102 Q CB -0.226 28.497 28.738 -0.025 0.000 0.902 102 Q HN 0.651 nan 8.270 nan 0.000 0.425 103 T N 0.842 115.324 114.554 -0.119 0.000 2.684 103 T HA -0.167 4.183 4.350 0.000 0.000 0.267 103 T C 1.392 176.002 174.700 -0.151 0.000 1.036 103 T CA 1.678 63.712 62.100 -0.109 0.000 1.148 103 T CB -0.196 68.613 68.868 -0.099 0.000 0.863 103 T HN 0.370 nan 8.240 nan 0.000 0.436 104 E N 0.648 120.681 120.200 -0.280 0.000 2.077 104 E HA -0.049 4.301 4.350 0.000 0.000 0.193 104 E C 2.358 178.808 176.600 -0.251 0.000 0.989 104 E CA 0.538 56.720 56.400 -0.363 0.000 0.800 104 E CB -0.728 28.475 29.700 -0.829 0.000 0.746 104 E HN 0.247 nan 8.360 nan 0.000 0.452 105 V N 0.775 120.531 119.914 -0.262 0.000 2.343 105 V HA -0.278 3.842 4.120 0.000 0.000 0.247 105 V C 2.106 178.206 176.094 0.009 0.000 1.051 105 V CA 2.219 64.512 62.300 -0.012 0.000 1.036 105 V CB -0.836 31.001 31.823 0.024 0.000 0.654 105 V HN 0.340 nan 8.190 nan 0.000 0.451 106 T N -0.412 114.128 114.554 -0.023 0.000 2.777 106 T HA -0.203 4.147 4.350 0.000 0.000 0.266 106 T C 2.038 176.743 174.700 0.009 0.000 1.040 106 T CA 1.628 63.730 62.100 0.003 0.000 1.141 106 T CB -0.252 68.616 68.868 -0.001 0.000 0.868 106 T HN 0.412 nan 8.240 nan 0.000 0.444 107 R N 1.083 121.576 120.500 -0.011 0.000 2.073 107 R HA -0.148 4.193 4.340 0.000 0.000 0.234 107 R C 1.777 178.090 176.300 0.021 0.000 1.134 107 R CA 1.916 58.014 56.100 -0.003 0.000 0.952 107 R CB -0.354 29.935 30.300 -0.019 0.000 0.850 107 R HN 0.258 nan 8.270 nan 0.000 0.433 108 D N 0.780 121.205 120.400 0.041 0.000 2.123 108 D HA -0.173 4.467 4.640 0.000 0.000 0.196 108 D C 2.032 178.358 176.300 0.044 0.000 0.992 108 D CA 1.138 55.176 54.000 0.064 0.000 0.833 108 D CB -0.207 40.665 40.800 0.120 0.000 0.954 108 D HN 0.290 nan 8.370 nan 0.000 0.455 109 L N -0.226 121.021 121.223 0.040 0.000 2.056 109 L HA -0.094 4.246 4.340 0.000 0.000 0.207 109 L C 2.556 179.440 176.870 0.023 0.000 1.078 109 L CA 0.768 55.624 54.840 0.027 0.000 0.749 109 L CB -0.253 41.822 42.059 0.028 0.000 0.901 109 L HN 0.008 nan 8.230 nan 0.000 0.433 110 M N -0.832 118.788 119.600 0.034 0.000 2.159 110 M HA -0.211 4.269 4.480 0.000 0.000 0.263 110 M C 2.109 178.424 176.300 0.026 0.000 1.063 110 M CA 1.672 57.000 55.300 0.047 0.000 1.110 110 M CB -0.273 32.359 32.600 0.053 0.000 1.374 110 M HN 0.186 nan 8.290 nan 0.000 0.411 111 E N 0.178 120.388 120.200 0.017 0.000 2.072 111 E HA -0.146 4.204 4.350 0.000 0.000 0.191 111 E C 2.091 178.692 176.600 0.002 0.000 0.985 111 E CA 1.206 57.612 56.400 0.010 0.000 0.801 111 E CB -0.099 29.609 29.700 0.014 0.000 0.750 111 E HN 0.507 nan 8.360 nan 0.000 0.452 112 A N 1.237 124.058 122.820 0.001 0.000 1.930 112 A HA -0.175 4.145 4.320 0.000 0.000 0.217 112 A C 2.073 179.625 177.584 -0.053 0.000 1.175 112 A CA 1.307 53.336 52.037 -0.014 0.000 0.627 112 A CB -0.336 18.661 19.000 -0.004 0.000 0.815 112 A HN 0.052 nan 8.150 nan 0.000 0.443 113 R N -0.685 119.782 120.500 -0.055 0.000 2.073 113 R HA -0.106 4.234 4.340 0.000 0.000 0.229 113 R C 2.221 178.476 176.300 -0.075 0.000 1.120 113 R CA 1.305 57.344 56.100 -0.103 0.000 0.967 113 R CB -0.183 30.079 30.300 -0.063 0.000 0.862 113 R HN 0.528 nan 8.270 nan 0.000 0.436 114 E N 0.658 120.846 120.200 -0.020 0.000 2.077 114 E HA -0.164 4.186 4.350 0.000 0.000 0.193 114 E C 1.614 178.206 176.600 -0.014 0.000 0.989 114 E CA 1.478 57.877 56.400 -0.001 0.000 0.800 114 E CB -0.048 29.660 29.700 0.014 0.000 0.746 114 E HN 0.417 nan 8.360 nan 0.000 0.452 115 A N 0.766 123.575 122.820 -0.018 0.000 1.898 115 A HA -0.186 4.134 4.320 0.000 0.000 0.216 115 A C 2.612 180.187 177.584 -0.015 0.000 1.181 115 A CA 1.645 53.676 52.037 -0.010 0.000 0.620 115 A CB -1.064 17.934 19.000 -0.003 0.000 0.819 115 A HN 0.593 nan 8.150 nan 0.000 0.442 116 C N -1.955 117.314 119.300 -0.052 0.000 2.522 116 C HA 0.475 4.935 4.460 0.000 0.000 0.271 116 C C 1.901 176.864 174.990 -0.045 0.000 1.425 116 C CA 0.071 59.062 59.018 -0.046 0.000 1.751 116 C CB -1.200 26.449 27.740 -0.152 0.000 1.775 116 C HN 1.722 nan 8.230 nan 0.000 0.557 117 G N 0.596 109.365 108.800 -0.052 0.000 2.153 117 G HA2 0.055 4.015 3.960 0.000 0.000 0.252 117 G HA3 0.055 4.015 3.960 0.000 0.000 0.252 117 G C 0.350 175.230 174.900 -0.033 0.000 0.994 117 G CA 0.456 45.544 45.100 -0.021 0.000 0.698 117 G HN 1.572 nan 8.290 nan 0.000 0.521 118 A N -0.229 122.519 122.820 -0.120 0.000 2.448 118 A HA 0.596 4.916 4.320 0.000 0.000 0.239 118 A C 0.961 178.518 177.584 -0.044 0.000 1.080 118 A CA 1.186 53.163 52.037 -0.100 0.000 0.779 118 A CB 0.238 19.095 19.000 -0.238 0.000 1.026 118 A HN 0.910 nan 8.150 nan 0.000 0.499 119 T N 2.183 116.726 114.554 -0.018 0.000 2.814 119 T HA 0.494 4.844 4.350 0.000 0.000 0.297 119 T C -0.116 174.547 174.700 -0.062 0.000 0.956 119 T CA 0.409 62.497 62.100 -0.021 0.000 1.123 119 T CB 0.324 69.190 68.868 -0.003 0.000 0.902 119 T HN 0.631 nan 8.240 nan 0.000 0.528 120 T N 2.673 117.181 114.554 -0.076 0.000 2.991 120 T HA 0.408 4.759 4.350 0.000 0.000 0.303 120 T C -0.621 173.961 174.700 -0.197 0.000 1.015 120 T CA -0.593 61.394 62.100 -0.188 0.000 1.007 120 T CB 1.345 70.093 68.868 -0.200 0.000 1.034 120 T HN 0.334 nan 8.240 nan 0.000 0.446 121 V N 4.335 124.067 119.914 -0.303 0.000 2.293 121 V HA 0.398 4.518 4.120 0.000 0.000 0.275 121 V C -0.776 175.132 176.094 -0.309 0.000 1.021 121 V CA -0.897 61.270 62.300 -0.222 0.000 0.815 121 V CB -0.146 31.524 31.823 -0.256 0.000 1.025 121 V HN 0.786 nan 8.190 nan 0.000 0.448 122 Y N 2.166 122.437 120.300 -0.049 0.000 2.298 122 Y HA 0.269 4.819 4.550 0.000 0.000 0.329 122 Y C 1.347 177.231 175.900 -0.028 0.000 1.293 122 Y CA -0.101 57.976 58.100 -0.038 0.000 1.388 122 Y CB 0.509 38.961 38.460 -0.013 0.000 1.309 122 Y HN 0.642 nan 8.280 nan 0.000 0.544 123 Q N -0.762 119.121 119.800 0.137 0.000 2.475 123 Q HA -0.228 4.112 4.340 0.000 0.000 0.280 123 Q C -0.677 175.358 176.000 0.057 0.000 1.234 123 Q CA 0.392 56.240 55.803 0.074 0.000 0.873 123 Q CB -1.428 27.361 28.738 0.084 0.000 1.256 123 Q HN 0.624 nan 8.270 nan 0.000 0.475 124 A N 0.267 123.084 122.820 -0.005 0.000 2.415 124 A HA 0.657 4.978 4.320 0.000 0.000 0.309 124 A C 0.527 178.148 177.584 0.062 0.000 1.356 124 A CA 0.447 52.487 52.037 0.006 0.000 0.998 124 A CB 0.334 19.125 19.000 -0.349 0.000 1.145 124 A HN 0.485 nan 8.150 nan 0.000 0.545 125 A N 2.233 125.133 122.820 0.134 0.000 2.257 125 A HA 0.597 4.917 4.320 0.000 0.000 0.289 125 A C 0.698 178.356 177.584 0.123 0.000 1.095 125 A CA -0.272 51.819 52.037 0.091 0.000 0.836 125 A CB -0.076 18.964 19.000 0.065 0.000 1.111 125 A HN 0.961 nan 8.150 nan 0.000 0.497 126 E N -1.000 119.244 120.200 0.073 0.000 2.294 126 E HA -0.154 4.196 4.350 0.000 0.000 0.228 126 E C -0.500 176.164 176.600 0.106 0.000 1.253 126 E CA 0.455 56.898 56.400 0.072 0.000 0.716 126 E CB -1.562 28.177 29.700 0.066 0.000 1.184 126 E HN 0.430 nan 8.360 nan 0.000 0.374 127 V N 1.145 121.117 119.914 0.096 0.000 2.617 127 V HA -0.001 4.119 4.120 0.000 0.000 0.304 127 V C 0.816 176.941 176.094 0.053 0.000 1.040 127 V CA 0.818 63.183 62.300 0.108 0.000 1.149 127 V CB 0.692 32.536 31.823 0.036 0.000 0.914 127 V HN 0.193 nan 8.190 nan 0.000 0.487 128 R N 3.899 124.439 120.500 0.066 0.000 2.621 128 R HA 0.575 4.915 4.340 0.000 0.000 0.284 128 R C -1.499 174.655 176.300 -0.243 0.000 0.998 128 R CA -0.955 55.094 56.100 -0.084 0.000 0.895 128 R CB 1.891 32.174 30.300 -0.029 0.000 1.195 128 R HN 0.405 nan 8.270 nan 0.000 0.450 129 L N 3.416 124.386 121.223 -0.422 0.000 2.334 129 L HA 0.511 4.851 4.340 0.000 0.000 0.275 129 L C 0.279 176.667 176.870 -0.803 0.000 1.036 129 L CA -0.172 54.419 54.840 -0.416 0.000 0.807 129 L CB 0.757 42.692 42.059 -0.207 0.000 1.231 129 L HN 0.414 nan 8.230 nan 0.000 0.438 130 H N 1.005 119.844 119.070 -0.385 0.000 2.895 130 H HA 0.248 4.804 4.556 0.000 0.000 0.373 130 H C -0.796 174.303 175.328 -0.381 0.000 1.174 130 H CA -0.775 54.962 56.048 -0.519 0.000 1.144 130 H CB 1.795 30.838 29.762 -1.197 0.000 1.793 130 H HN 0.508 nan 8.280 nan 0.000 0.551 131 D N 1.327 121.680 120.400 -0.079 0.000 2.686 131 D HA -0.172 4.468 4.640 0.000 0.000 0.235 131 D C 1.273 177.554 176.300 -0.032 0.000 1.160 131 D CA 0.479 54.472 54.000 -0.010 0.000 0.645 131 D CB -1.157 39.685 40.800 0.070 0.000 1.039 131 D HN 0.478 nan 8.370 nan 0.000 0.423 132 L N -0.505 120.689 121.223 -0.049 0.000 2.131 132 L HA -0.184 4.156 4.340 0.000 0.000 0.210 132 L C 2.093 178.884 176.870 -0.132 0.000 1.092 132 L CA 1.177 55.972 54.840 -0.074 0.000 0.759 132 L CB -0.268 41.771 42.059 -0.032 0.000 0.903 132 L HN 0.234 nan 8.230 nan 0.000 0.435 133 Q N 0.056 119.782 119.800 -0.124 0.000 2.247 133 Q HA 0.170 4.510 4.340 0.000 0.000 0.205 133 Q C 0.760 176.717 176.000 -0.071 0.000 0.896 133 Q CA -0.110 55.606 55.803 -0.146 0.000 0.950 133 Q CB 0.583 29.234 28.738 -0.146 0.000 1.054 133 Q HN 0.447 nan 8.270 nan 0.000 0.482 134 G N 1.060 109.834 108.800 -0.044 0.000 2.705 134 G HA2 0.189 4.149 3.960 0.000 0.000 0.299 134 G HA3 0.189 4.149 3.960 0.000 0.000 0.299 134 G C 0.218 175.101 174.900 -0.028 0.000 1.315 134 G CA -0.478 44.610 45.100 -0.019 0.000 1.045 134 G HN 0.248 nan 8.290 nan 0.000 0.517 135 E N -1.308 118.878 120.200 -0.023 0.000 2.474 135 E HA 0.153 4.503 4.350 0.000 0.000 0.195 135 E C 0.347 176.918 176.600 -0.048 0.000 1.039 135 E CA -0.086 56.285 56.400 -0.049 0.000 0.881 135 E CB 0.417 30.093 29.700 -0.040 0.000 0.970 135 E HN 0.282 nan 8.360 nan 0.000 0.486 136 R N 2.151 122.649 120.500 -0.003 0.000 2.738 136 R HA 0.264 4.604 4.340 0.000 0.000 0.280 136 R C -2.561 173.802 176.300 0.105 0.000 1.456 136 R CA -1.508 54.612 56.100 0.034 0.000 1.612 136 R CB 1.026 31.352 30.300 0.043 0.000 1.286 136 R HN 0.183 nan 8.270 nan 0.000 0.660 137 P HA 0.052 nan 4.420 nan 0.000 0.274 137 P C -1.111 176.307 177.300 0.198 0.000 1.237 137 P CA 0.054 63.206 63.100 0.087 0.000 0.793 137 P CB 0.655 32.366 31.700 0.019 0.000 0.977 138 Y N -1.793 118.566 120.300 0.099 0.000 2.609 138 Y HA 0.665 5.215 4.550 0.000 0.000 0.336 138 Y C -1.690 174.336 175.900 0.212 0.000 1.129 138 Y CA -1.408 56.762 58.100 0.117 0.000 1.040 138 Y CB 0.680 39.180 38.460 0.067 0.000 1.310 138 Y HN 0.108 nan 8.280 nan 0.000 0.460 139 V N 2.010 122.138 119.914 0.356 0.000 2.604 139 V HA 0.730 4.850 4.120 0.000 0.000 0.305 139 V C -0.303 176.061 176.094 0.450 0.000 1.043 139 V CA -0.275 62.221 62.300 0.328 0.000 0.888 139 V CB 1.837 33.798 31.823 0.230 0.000 0.995 139 V HN 1.023 nan 8.190 nan 0.000 0.429 140 T N 1.483 116.300 114.554 0.439 0.000 2.885 140 T HA 0.922 5.272 4.350 0.000 0.000 0.285 140 T C -0.845 174.062 174.700 0.344 0.000 1.019 140 T CA -0.574 61.715 62.100 0.315 0.000 1.010 140 T CB 1.850 70.884 68.868 0.276 0.000 1.022 140 T HN 0.920 nan 8.240 nan 0.000 0.466 141 F N -1.392 118.612 119.950 0.089 0.000 2.741 141 F HA 0.755 5.282 4.527 0.000 0.000 0.311 141 F C -1.587 174.236 175.800 0.039 0.000 1.149 141 F CA -1.254 56.778 58.000 0.053 0.000 0.930 141 F CB 1.237 40.258 39.000 0.036 0.000 1.312 141 F HN 0.589 nan 8.300 nan 0.000 0.450 142 E N 1.918 122.213 120.200 0.158 0.000 2.165 142 E HA 0.463 4.813 4.350 0.000 0.000 0.266 142 E C -1.240 175.463 176.600 0.172 0.000 0.889 142 E CA -1.058 55.369 56.400 0.045 0.000 0.756 142 E CB 2.383 32.104 29.700 0.036 0.000 1.131 142 E HN 0.555 nan 8.360 nan 0.000 0.411 143 R N 2.894 123.469 120.500 0.125 0.000 2.575 143 R HA 0.143 4.483 4.340 0.000 0.000 0.293 143 R C -1.057 175.296 176.300 0.087 0.000 0.983 143 R CA -0.471 55.733 56.100 0.173 0.000 0.887 143 R CB 1.055 31.546 30.300 0.319 0.000 1.184 143 R HN 0.604 nan 8.270 nan 0.000 0.445 144 D N 2.774 123.218 120.400 0.073 0.000 2.689 144 D HA -0.187 4.453 4.640 0.000 0.000 0.237 144 D C 0.746 177.063 176.300 0.027 0.000 1.148 144 D CA 2.295 56.324 54.000 0.048 0.000 0.656 144 D CB -0.931 39.900 40.800 0.051 0.000 1.050 144 D HN 1.048 nan 8.370 nan 0.000 0.426 145 G N -0.268 108.545 108.800 0.022 0.000 2.179 145 G HA2 -0.306 3.654 3.960 0.000 0.000 0.260 145 G HA3 -0.306 3.654 3.960 0.000 0.000 0.260 145 G C 0.042 174.936 174.900 -0.009 0.000 0.977 145 G CA 0.705 45.809 45.100 0.007 0.000 0.641 145 G HN 0.855 nan 8.290 nan 0.000 0.533 146 E N -0.733 119.456 120.200 -0.019 0.000 2.312 146 E HA 0.740 5.090 4.350 0.000 0.000 0.267 146 E C -0.395 176.141 176.600 -0.106 0.000 0.894 146 E CA -1.458 54.910 56.400 -0.053 0.000 0.773 146 E CB 1.698 31.367 29.700 -0.052 0.000 1.241 146 E HN 0.021 nan 8.360 nan 0.000 0.432 147 R N 2.825 123.251 120.500 -0.123 0.000 2.216 147 R HA 0.367 4.707 4.340 0.000 0.000 0.332 147 R C -1.159 174.979 176.300 -0.270 0.000 1.056 147 R CA -0.342 55.652 56.100 -0.177 0.000 0.901 147 R CB -0.219 30.015 30.300 -0.110 0.000 1.039 147 R HN 0.665 nan 8.270 nan 0.000 0.456 148 L N 3.865 124.779 121.223 -0.514 0.000 2.333 148 L HA 0.623 4.963 4.340 0.000 0.000 0.269 148 L C 0.277 176.857 176.870 -0.483 0.000 1.010 148 L CA -1.072 53.421 54.840 -0.578 0.000 0.818 148 L CB 2.134 43.664 42.059 -0.881 0.000 1.306 148 L HN 0.450 nan 8.230 nan 0.000 0.430 149 R N 1.835 122.207 120.500 -0.213 0.000 2.670 149 R HA 0.667 5.007 4.340 0.000 0.000 0.289 149 R C -1.828 174.529 176.300 0.096 0.000 0.965 149 R CA -0.717 55.367 56.100 -0.025 0.000 0.899 149 R CB 1.918 32.162 30.300 -0.093 0.000 1.173 149 R HN 0.461 nan 8.270 nan 0.000 0.456 150 L N 4.150 125.514 121.223 0.236 0.000 2.345 150 L HA 0.432 4.772 4.340 0.000 0.000 0.274 150 L C -1.430 175.570 176.870 0.216 0.000 0.999 150 L CA -0.346 54.633 54.840 0.232 0.000 0.849 150 L CB 1.515 43.751 42.059 0.295 0.000 1.220 150 L HN 0.653 nan 8.230 nan 0.000 0.422 151 D N 4.387 124.872 120.400 0.142 0.000 2.302 151 D HA 0.557 5.197 4.640 0.000 0.000 0.248 151 D C -0.194 176.174 176.300 0.113 0.000 1.094 151 D CA 0.180 54.261 54.000 0.136 0.000 0.897 151 D CB 1.490 42.326 40.800 0.059 0.000 1.200 151 D HN 0.778 nan 8.370 nan 0.000 0.429 152 C N -0.296 119.069 119.300 0.109 0.000 3.336 152 C HA 0.435 4.895 4.460 0.000 0.000 0.339 152 C C 0.542 175.546 174.990 0.023 0.000 1.468 152 C CA -0.676 58.391 59.018 0.082 0.000 1.287 152 C CB 1.471 29.276 27.740 0.109 0.000 1.682 152 C HN 0.505 nan 8.230 nan 0.000 0.451 153 D N -0.832 119.557 120.400 -0.019 0.000 2.324 153 D HA 0.217 4.857 4.640 0.000 0.000 0.212 153 D C -0.471 175.512 176.300 -0.527 0.000 0.984 153 D CA 1.550 55.374 54.000 -0.293 0.000 0.885 153 D CB 0.267 40.877 40.800 -0.317 0.000 0.996 153 D HN 0.657 nan 8.370 nan 0.000 0.505 154 Y N -0.582 119.815 120.300 0.161 0.000 2.588 154 Y HA 0.502 5.052 4.550 0.000 0.000 0.343 154 Y C -0.423 175.572 175.900 0.158 0.000 1.065 154 Y CA -0.955 57.258 58.100 0.187 0.000 1.038 154 Y CB 1.974 40.562 38.460 0.214 0.000 1.297 154 Y HN -0.340 nan 8.280 nan 0.000 0.467 155 I N 1.879 122.655 120.570 0.344 0.000 2.466 155 I HA 0.674 4.845 4.170 0.000 0.000 0.289 155 I C -0.784 175.463 176.117 0.216 0.000 1.026 155 I CA -1.039 60.383 61.300 0.203 0.000 1.078 155 I CB 1.882 39.947 38.000 0.108 0.000 1.249 155 I HN 0.727 nan 8.210 nan 0.000 0.429 156 A N 4.564 127.471 122.820 0.144 0.000 2.258 156 A HA 0.683 5.003 4.320 0.000 0.000 0.316 156 A C 0.318 177.940 177.584 0.063 0.000 1.279 156 A CA -0.515 51.587 52.037 0.109 0.000 0.876 156 A CB 0.649 19.682 19.000 0.056 0.000 1.170 156 A HN 0.868 nan 8.150 nan 0.000 0.520 157 G N 0.974 109.811 108.800 0.061 0.000 2.530 157 G HA2 0.405 4.365 3.960 0.000 0.000 0.313 157 G HA3 0.405 4.365 3.960 0.000 0.000 0.313 157 G C 0.100 175.011 174.900 0.018 0.000 0.971 157 G CA -0.163 44.952 45.100 0.025 0.000 1.237 157 G HN 0.766 nan 8.290 nan 0.000 0.446 158 C N 2.712 122.014 119.300 0.005 0.000 2.557 158 C HA 0.185 4.645 4.460 0.000 0.000 0.281 158 C C 0.890 175.874 174.990 -0.010 0.000 1.490 158 C CA -1.023 57.996 59.018 0.001 0.000 1.771 158 C CB -0.636 27.108 27.740 0.006 0.000 2.887 158 C HN 0.801 nan 8.230 nan 0.000 0.527 159 D N 0.262 120.650 120.400 -0.020 0.000 2.434 159 D HA 0.355 4.995 4.640 0.000 0.000 0.232 159 D C 1.065 177.355 176.300 -0.017 0.000 1.166 159 D CA 0.484 54.471 54.000 -0.021 0.000 0.830 159 D CB -0.286 40.495 40.800 -0.032 0.000 0.960 159 D HN 0.524 nan 8.370 nan 0.000 0.497 160 G N 0.184 108.974 108.800 -0.018 0.000 2.855 160 G HA2 -0.336 3.624 3.960 0.000 0.000 0.352 160 G HA3 -0.336 3.624 3.960 0.000 0.000 0.352 160 G C 0.193 175.063 174.900 -0.050 0.000 1.415 160 G CA -0.274 44.823 45.100 -0.005 0.000 0.871 160 G HN 0.157 nan 8.290 nan 0.000 0.543 161 F N 0.369 120.188 119.950 -0.218 0.000 2.161 161 F HA -0.016 4.511 4.527 0.000 0.000 0.300 161 F C 2.222 177.738 175.800 -0.474 0.000 1.089 161 F CA 2.568 60.320 58.000 -0.413 0.000 1.282 161 F CB -0.049 38.626 39.000 -0.542 0.000 1.010 161 F HN 0.511 nan 8.300 nan 0.000 0.485 162 H N -0.745 118.236 119.070 -0.148 0.000 2.524 162 H HA 0.321 4.877 4.556 0.000 0.000 0.299 162 H C 1.123 176.363 175.328 -0.146 0.000 1.074 162 H CA -0.057 55.874 56.048 -0.194 0.000 1.115 162 H CB -0.412 29.315 29.762 -0.059 0.000 1.522 162 H HN 0.213 nan 8.280 nan 0.000 0.543 163 G N 0.003 108.750 108.800 -0.087 0.000 2.588 163 G HA2 0.109 4.069 3.960 0.000 0.000 0.278 163 G HA3 0.109 4.069 3.960 0.000 0.000 0.278 163 G C 0.725 175.576 174.900 -0.082 0.000 1.307 163 G CA -0.338 44.724 45.100 -0.062 0.000 1.016 163 G HN 0.349 nan 8.290 nan 0.000 0.503 164 I N -0.362 120.169 120.570 -0.065 0.000 3.462 164 I HA 0.014 4.184 4.170 0.000 0.000 0.290 164 I C 2.774 178.845 176.117 -0.077 0.000 1.236 164 I CA 1.366 62.624 61.300 -0.069 0.000 1.418 164 I CB 0.017 37.984 38.000 -0.055 0.000 1.102 164 I HN 0.497 nan 8.210 nan 0.000 0.441 165 S N 0.754 116.413 115.700 -0.068 0.000 2.359 165 S HA -0.292 4.178 4.470 0.000 0.000 0.224 165 S C 2.322 176.884 174.600 -0.064 0.000 1.035 165 S CA 1.497 59.662 58.200 -0.058 0.000 1.018 165 S CB -0.788 62.391 63.200 -0.035 0.000 0.876 165 S HN 0.537 nan 8.310 nan 0.000 0.448 166 R N 0.800 121.254 120.500 -0.077 0.000 2.096 166 R HA -0.048 4.292 4.340 0.000 0.000 0.235 166 R C 2.178 178.428 176.300 -0.083 0.000 1.127 166 R CA 1.437 57.495 56.100 -0.070 0.000 0.968 166 R CB -0.227 30.017 30.300 -0.095 0.000 0.861 166 R HN 0.411 nan 8.270 nan 0.000 0.440 167 Q N -0.263 119.477 119.800 -0.100 0.000 2.436 167 Q HA 0.008 4.348 4.340 0.000 0.000 0.209 167 Q C 1.403 177.347 176.000 -0.094 0.000 0.965 167 Q CA 0.886 56.633 55.803 -0.094 0.000 0.910 167 Q CB 0.353 29.036 28.738 -0.092 0.000 0.980 167 Q HN 0.207 nan 8.270 nan 0.000 0.491 168 S N 0.002 115.644 115.700 -0.097 0.000 2.593 168 S HA 0.209 4.679 4.470 0.000 0.000 0.217 168 S C 0.734 175.257 174.600 -0.129 0.000 0.966 168 S CA -0.075 58.061 58.200 -0.107 0.000 0.914 168 S CB 0.286 63.423 63.200 -0.104 0.000 0.776 168 S HN 0.234 nan 8.310 nan 0.000 0.523 169 I N 2.772 123.251 120.570 -0.152 0.000 2.359 169 I HA 0.300 4.470 4.170 0.000 0.000 0.294 169 I C -2.604 173.358 176.117 -0.259 0.000 0.987 169 I CA -2.704 58.430 61.300 -0.276 0.000 1.225 169 I CB 1.438 39.318 38.000 -0.200 0.000 1.366 169 I HN -0.189 nan 8.210 nan 0.000 0.466 170 P HA -0.016 nan 4.420 nan 0.000 0.261 170 P C 0.474 177.686 177.300 -0.148 0.000 1.183 170 P CA 0.117 63.094 63.100 -0.205 0.000 0.761 170 P CB 0.852 32.429 31.700 -0.205 0.000 0.785 171 A N 4.117 126.879 122.820 -0.096 0.000 2.024 171 A HA -0.231 4.089 4.320 0.000 0.000 0.220 171 A C 1.764 179.312 177.584 -0.059 0.000 1.164 171 A CA 1.608 53.605 52.037 -0.068 0.000 0.643 171 A CB -0.781 18.188 19.000 -0.051 0.000 0.806 171 A HN 0.520 nan 8.150 nan 0.000 0.451 172 E N -0.752 119.412 120.200 -0.059 0.000 2.338 172 E HA -0.089 4.261 4.350 0.000 0.000 0.197 172 E C 1.840 178.419 176.600 -0.035 0.000 1.007 172 E CA 0.780 57.154 56.400 -0.043 0.000 0.849 172 E CB -0.038 29.641 29.700 -0.035 0.000 0.774 172 E HN 0.450 nan 8.360 nan 0.000 0.506 173 R N -0.558 119.913 120.500 -0.049 0.000 2.265 173 R HA 0.262 4.602 4.340 0.000 0.000 0.194 173 R C 0.058 176.355 176.300 -0.005 0.000 0.931 173 R CA 0.174 56.261 56.100 -0.022 0.000 1.032 173 R CB 0.292 30.570 30.300 -0.037 0.000 0.980 173 R HN 0.079 nan 8.270 nan 0.000 0.497 174 L N 0.206 121.416 121.223 -0.021 0.000 2.344 174 L HA 0.460 4.800 4.340 0.000 0.000 0.272 174 L C -0.179 176.681 176.870 -0.016 0.000 1.035 174 L CA -0.825 54.016 54.840 0.002 0.000 0.807 174 L CB 1.538 43.596 42.059 -0.003 0.000 1.237 174 L HN -0.134 nan 8.230 nan 0.000 0.442 175 K N 1.419 121.823 120.400 0.006 0.000 2.463 175 K HA 0.564 4.884 4.320 0.000 0.000 0.255 175 K C -1.496 175.003 176.600 -0.168 0.000 0.942 175 K CA -0.536 55.689 56.287 -0.104 0.000 0.814 175 K CB 1.948 34.436 32.500 -0.020 0.000 1.122 175 K HN 0.332 nan 8.250 nan 0.000 0.425 176 V N 5.190 124.893 119.914 -0.352 0.000 2.472 176 V HA 0.504 4.624 4.120 0.000 0.000 0.290 176 V C -0.797 174.955 176.094 -0.569 0.000 1.037 176 V CA -0.540 61.536 62.300 -0.374 0.000 0.908 176 V CB 0.877 32.534 31.823 -0.276 0.000 0.985 176 V HN 0.591 nan 8.190 nan 0.000 0.454 177 F N 3.388 123.186 119.950 -0.254 0.000 2.518 177 F HA 0.658 5.185 4.527 0.000 0.000 0.323 177 F C 0.250 175.956 175.800 -0.158 0.000 1.129 177 F CA -0.461 57.493 58.000 -0.077 0.000 0.920 177 F CB 1.752 40.876 39.000 0.207 0.000 1.160 177 F HN 0.640 nan 8.300 nan 0.000 0.440 178 E N 2.389 122.629 120.200 0.066 0.000 2.430 178 E HA 0.735 5.085 4.350 0.000 0.000 0.279 178 E C -1.625 174.994 176.600 0.032 0.000 1.003 178 E CA -1.409 55.028 56.400 0.062 0.000 0.801 178 E CB 3.341 33.098 29.700 0.096 0.000 1.313 178 E HN 0.661 nan 8.360 nan 0.000 0.459 179 R N 1.039 121.536 120.500 -0.005 0.000 2.561 179 R HA 0.477 4.817 4.340 0.000 0.000 0.266 179 R C -2.100 174.073 176.300 -0.213 0.000 1.091 179 R CA -0.606 55.411 56.100 -0.139 0.000 0.927 179 R CB 2.300 32.471 30.300 -0.215 0.000 1.240 179 R HN 0.418 nan 8.270 nan 0.000 0.449 180 V N 4.080 123.834 119.914 -0.267 0.000 2.555 180 V HA 0.475 4.595 4.120 0.000 0.000 0.302 180 V C -0.939 174.910 176.094 -0.408 0.000 1.038 180 V CA -0.764 61.393 62.300 -0.237 0.000 0.887 180 V CB 1.581 33.331 31.823 -0.121 0.000 0.991 180 V HN 0.622 nan 8.190 nan 0.000 0.434 181 Y N 4.770 124.893 120.300 -0.296 0.000 2.320 181 Y HA 0.368 4.918 4.550 0.000 0.000 0.324 181 Y C -1.333 174.158 175.900 -0.682 0.000 1.190 181 Y CA -2.064 55.687 58.100 -0.582 0.000 1.215 181 Y CB 1.161 39.071 38.460 -0.916 0.000 1.221 181 Y HN 0.439 nan 8.280 nan 0.000 0.486 182 P HA 0.019 nan 4.420 nan 0.000 0.271 182 P C -1.247 175.907 177.300 -0.243 0.000 1.535 182 P CA 0.655 63.560 63.100 -0.325 0.000 0.820 182 P CB -0.686 30.953 31.700 -0.101 0.000 1.606 183 F N -3.562 116.384 119.950 -0.007 0.000 2.770 183 F HA 0.730 5.258 4.527 0.000 0.000 0.313 183 F C -0.500 175.310 175.800 0.015 0.000 1.154 183 F CA -1.625 56.378 58.000 0.005 0.000 0.923 183 F CB 0.214 39.207 39.000 -0.012 0.000 1.301 183 F HN -0.085 nan 8.300 nan 0.000 0.449 184 G N -0.983 108.049 108.800 0.387 0.000 3.042 184 G HA2 0.550 4.510 3.960 0.000 0.000 0.278 184 G HA3 0.550 4.510 3.960 0.000 0.000 0.278 184 G C -2.584 172.600 174.900 0.473 0.000 1.371 184 G CA -0.829 44.445 45.100 0.291 0.000 1.009 184 G HN 0.590 nan 8.290 nan 0.000 0.523 185 W N 0.399 121.759 121.300 0.100 0.000 2.411 185 W HA 0.512 5.172 4.660 0.000 0.000 0.317 185 W C -0.638 175.962 176.519 0.136 0.000 1.030 185 W CA -1.206 56.209 57.345 0.117 0.000 1.239 185 W CB 1.447 30.922 29.460 0.026 0.000 1.304 185 W HN 0.293 nan 8.180 nan 0.000 0.437 186 L N 4.765 126.133 121.223 0.241 0.000 2.278 186 L HA 0.764 5.104 4.340 0.000 0.000 0.287 186 L C 0.314 177.323 176.870 0.232 0.000 1.072 186 L CA 0.084 54.982 54.840 0.098 0.000 0.819 186 L CB 0.169 42.105 42.059 -0.205 0.000 1.176 186 L HN 0.403 nan 8.230 nan 0.000 0.435 187 G N 5.297 114.179 108.800 0.137 0.000 2.432 187 G HA2 0.625 4.585 3.960 0.000 0.000 0.331 187 G HA3 0.625 4.585 3.960 0.000 0.000 0.331 187 G C -1.798 172.803 174.900 -0.498 0.000 1.170 187 G CA -0.650 44.334 45.100 -0.193 0.000 0.943 187 G HN 0.765 nan 8.290 nan 0.000 0.483 188 L N 1.622 122.401 121.223 -0.740 0.000 2.528 188 L HA 0.561 4.901 4.340 0.000 0.000 0.267 188 L C -1.500 175.102 176.870 -0.446 0.000 0.961 188 L CA -0.935 53.459 54.840 -0.744 0.000 0.866 188 L CB 1.869 43.053 42.059 -1.458 0.000 1.248 188 L HN 0.500 nan 8.230 nan 0.000 0.404 189 L N 5.284 126.341 121.223 -0.277 0.000 2.289 189 L HA 0.900 5.240 4.340 0.000 0.000 0.285 189 L C -0.333 176.513 176.870 -0.041 0.000 1.049 189 L CA 0.343 55.095 54.840 -0.146 0.000 0.804 189 L CB 1.376 43.366 42.059 -0.115 0.000 1.195 189 L HN 0.708 nan 8.230 nan 0.000 0.428 190 A N 3.088 125.941 122.820 0.055 0.000 2.485 190 A HA 0.592 4.912 4.320 0.000 0.000 0.292 190 A C -0.345 177.295 177.584 0.093 0.000 1.147 190 A CA -0.064 52.052 52.037 0.131 0.000 0.750 190 A CB 1.139 20.332 19.000 0.322 0.000 1.331 190 A HN 0.760 nan 8.150 nan 0.000 0.419 191 D N -0.221 120.227 120.400 0.081 0.000 2.368 191 D HA 0.068 4.708 4.640 0.000 0.000 0.218 191 D C 0.553 176.886 176.300 0.055 0.000 1.112 191 D CA 0.662 54.694 54.000 0.053 0.000 0.834 191 D CB -0.557 40.263 40.800 0.035 0.000 0.953 191 D HN 0.479 nan 8.370 nan 0.000 0.505 192 T N -1.159 113.442 114.554 0.079 0.000 2.904 192 T HA 0.404 4.754 4.350 0.000 0.000 0.290 192 T C -2.337 172.407 174.700 0.074 0.000 1.018 192 T CA -1.563 60.568 62.100 0.053 0.000 1.075 192 T CB 1.446 70.325 68.868 0.018 0.000 0.986 192 T HN -0.081 nan 8.240 nan 0.000 0.523 193 P HA 0.215 nan 4.420 nan 0.000 0.269 193 P C -2.452 174.903 177.300 0.093 0.000 1.209 193 P CA -1.370 61.769 63.100 0.065 0.000 0.776 193 P CB -0.414 31.312 31.700 0.044 0.000 0.876 194 P HA -0.042 nan 4.420 nan 0.000 0.269 194 P C 0.948 178.296 177.300 0.080 0.000 1.215 194 P CA -0.068 63.099 63.100 0.111 0.000 0.780 194 P CB 0.903 32.651 31.700 0.081 0.000 0.898 195 V N 0.899 120.892 119.914 0.133 0.000 3.041 195 V HA -0.012 4.108 4.120 0.000 0.000 0.260 195 V C 0.887 176.955 176.094 -0.042 0.000 1.105 195 V CA 1.821 64.148 62.300 0.045 0.000 1.125 195 V CB -0.282 31.595 31.823 0.089 0.000 0.730 195 V HN 0.788 nan 8.190 nan 0.000 0.479 196 S N -2.420 113.254 115.700 -0.042 0.000 2.556 196 S HA 0.424 4.894 4.470 0.000 0.000 0.271 196 S C 0.137 174.698 174.600 -0.065 0.000 1.135 196 S CA -0.480 57.654 58.200 -0.109 0.000 0.858 196 S CB 1.416 64.589 63.200 -0.044 0.000 1.114 196 S HN 0.487 nan 8.310 nan 0.000 0.468 197 H N 0.792 119.831 119.070 -0.051 0.000 2.551 197 H HA 0.318 4.874 4.556 0.000 0.000 0.266 197 H C 0.113 175.268 175.328 -0.288 0.000 0.977 197 H CA 0.376 56.359 56.048 -0.109 0.000 1.163 197 H CB 0.471 30.172 29.762 -0.102 0.000 1.381 197 H HN 0.473 nan 8.280 nan 0.000 0.581 198 E N 0.582 120.727 120.200 -0.093 0.000 2.312 198 E HA 0.230 4.580 4.350 0.000 0.000 0.267 198 E C -1.033 175.598 176.600 0.053 0.000 0.894 198 E CA -1.042 55.274 56.400 -0.139 0.000 0.773 198 E CB 2.537 32.187 29.700 -0.084 0.000 1.241 198 E HN -0.034 nan 8.360 nan 0.000 0.432 199 L N 1.751 123.078 121.223 0.174 0.000 2.483 199 L HA 0.128 4.468 4.340 0.000 0.000 0.275 199 L C -0.119 176.773 176.870 0.035 0.000 1.220 199 L CA 0.971 55.864 54.840 0.088 0.000 0.833 199 L CB 0.051 42.181 42.059 0.117 0.000 1.102 199 L HN 0.440 nan 8.230 nan 0.000 0.490 200 I N 2.755 123.284 120.570 -0.068 0.000 2.448 200 I HA 0.193 4.363 4.170 0.000 0.000 0.281 200 I C -1.141 174.910 176.117 -0.110 0.000 1.027 200 I CA -0.606 60.681 61.300 -0.022 0.000 1.111 200 I CB 0.820 38.814 38.000 -0.011 0.000 1.236 200 I HN 0.370 nan 8.210 nan 0.000 0.452 201 Y N 4.821 125.156 120.300 0.058 0.000 2.365 201 Y HA 0.568 5.118 4.550 0.000 0.000 0.340 201 Y C 0.622 176.553 175.900 0.053 0.000 1.016 201 Y CA -0.372 57.793 58.100 0.107 0.000 1.196 201 Y CB 1.394 39.968 38.460 0.190 0.000 1.167 201 Y HN 0.588 nan 8.280 nan 0.000 0.509 202 A N 4.190 127.028 122.820 0.031 0.000 2.343 202 A HA 0.420 4.740 4.320 0.000 0.000 0.316 202 A C -0.859 176.765 177.584 0.066 0.000 1.104 202 A CA -0.886 51.163 52.037 0.020 0.000 0.768 202 A CB 0.808 19.753 19.000 -0.093 0.000 1.213 202 A HN 0.711 nan 8.150 nan 0.000 0.456 203 N N 2.165 120.950 118.700 0.142 0.000 2.421 203 N HA 0.318 5.058 4.740 0.000 0.000 0.285 203 N C -1.358 174.242 175.510 0.150 0.000 1.027 203 N CA -0.047 53.080 53.050 0.128 0.000 0.918 203 N CB 0.877 39.420 38.487 0.094 0.000 1.152 203 N HN 0.811 nan 8.380 nan 0.000 0.485 204 H N 3.185 122.261 119.070 0.010 0.000 2.996 204 H HA 0.315 4.871 4.556 0.000 0.000 0.368 204 H C -2.124 173.208 175.328 0.006 0.000 1.185 204 H CA -1.178 54.871 56.048 0.001 0.000 1.160 204 H CB 2.481 32.216 29.762 -0.044 0.000 1.820 204 H HN 0.304 nan 8.280 nan 0.000 0.547 205 P HA -0.092 nan 4.420 nan 0.000 0.216 205 P C 1.031 178.418 177.300 0.145 0.000 1.150 205 P CA 1.493 64.588 63.100 -0.008 0.000 0.843 205 P CB 0.230 31.866 31.700 -0.107 0.000 0.787 206 R N -1.493 119.214 120.500 0.344 0.000 2.235 206 R HA 0.275 4.615 4.340 0.000 0.000 0.213 206 R C 1.062 177.417 176.300 0.092 0.000 1.059 206 R CA 0.708 56.918 56.100 0.183 0.000 0.997 206 R CB -0.273 30.096 30.300 0.115 0.000 0.884 206 R HN 0.240 nan 8.270 nan 0.000 0.462 207 G N 0.011 108.867 108.800 0.092 0.000 2.351 207 G HA2 -0.080 3.880 3.960 0.000 0.000 0.353 207 G HA3 -0.080 3.880 3.960 0.000 0.000 0.353 207 G C -1.379 173.496 174.900 -0.042 0.000 1.358 207 G CA -0.992 44.111 45.100 0.004 0.000 0.995 207 G HN 0.075 nan 8.290 nan 0.000 0.611 208 F N 1.200 120.968 119.950 -0.305 0.000 2.450 208 F HA 0.686 5.213 4.527 0.000 0.000 0.339 208 F C 0.495 176.071 175.800 -0.373 0.000 1.146 208 F CA 0.767 58.515 58.000 -0.420 0.000 1.267 208 F CB 1.092 39.577 39.000 -0.859 0.000 1.178 208 F HN 1.401 nan 8.300 nan 0.000 0.585 209 A N 5.436 127.329 122.820 -1.544 0.000 2.574 209 A HA 0.678 4.998 4.320 0.000 0.000 0.297 209 A C -2.363 174.359 177.584 -1.436 0.000 1.062 209 A CA -0.666 50.621 52.037 -1.249 0.000 0.686 209 A CB 1.427 20.055 19.000 -0.620 0.000 1.285 209 A HN 0.985 nan 8.150 nan 0.000 0.403 210 L N 1.241 121.900 121.223 -0.939 0.000 2.436 210 L HA 0.750 5.090 4.340 0.000 0.000 0.268 210 L C -1.263 175.468 176.870 -0.232 0.000 0.974 210 L CA -0.246 54.239 54.840 -0.590 0.000 0.826 210 L CB 1.595 43.340 42.059 -0.523 0.000 1.291 210 L HN 0.698 nan 8.230 nan 0.000 0.406 211 C N 3.381 122.578 119.300 -0.171 0.000 2.264 211 C HA 0.860 5.320 4.460 0.000 0.000 0.324 211 C C 0.578 175.452 174.990 -0.194 0.000 1.267 211 C CA -0.243 58.738 59.018 -0.062 0.000 1.618 211 C CB -0.048 27.750 27.740 0.097 0.000 2.278 211 C HN 0.910 nan 8.230 nan 0.000 0.499 212 S N 1.762 117.261 115.700 -0.336 0.000 2.840 212 S HA 0.798 5.268 4.470 0.000 0.000 0.307 212 S C -1.958 172.504 174.600 -0.230 0.000 1.180 212 S CA -0.448 57.643 58.200 -0.181 0.000 0.846 212 S CB 1.758 64.916 63.200 -0.070 0.000 1.233 212 S HN 0.859 nan 8.310 nan 0.000 0.548 213 Q N 0.257 120.011 119.800 -0.077 0.000 2.320 213 Q HA 0.487 4.827 4.340 0.000 0.000 0.272 213 Q C -0.281 175.714 176.000 -0.009 0.000 1.023 213 Q CA -0.866 54.902 55.803 -0.058 0.000 0.855 213 Q CB 1.550 30.301 28.738 0.020 0.000 1.367 213 Q HN 0.632 nan 8.270 nan 0.000 0.406 214 R N 1.092 121.580 120.500 -0.021 0.000 2.127 214 R HA 0.099 4.439 4.340 0.000 0.000 0.217 214 R C 0.019 176.326 176.300 0.012 0.000 1.074 214 R CA 1.635 57.731 56.100 -0.006 0.000 0.991 214 R CB 0.431 30.717 30.300 -0.024 0.000 0.895 214 R HN 0.844 nan 8.270 nan 0.000 0.450 215 S N -3.114 112.603 115.700 0.028 0.000 2.727 215 S HA 0.441 4.911 4.470 0.000 0.000 0.278 215 S C 0.332 174.972 174.600 0.065 0.000 1.186 215 S CA -0.421 57.813 58.200 0.056 0.000 0.836 215 S CB 0.955 64.181 63.200 0.044 0.000 1.186 215 S HN 0.016 nan 8.310 nan 0.000 0.499 216 A N 0.556 123.419 122.820 0.072 0.000 2.121 216 A HA 0.175 4.495 4.320 0.000 0.000 0.218 216 A C 1.772 179.390 177.584 0.057 0.000 1.154 216 A CA 1.878 53.955 52.037 0.067 0.000 0.679 216 A CB -1.201 17.832 19.000 0.055 0.000 0.795 216 A HN 1.509 nan 8.150 nan 0.000 0.458 217 T N -4.149 110.434 114.554 0.047 0.000 3.043 217 T HA 0.327 4.677 4.350 0.000 0.000 0.272 217 T C 0.325 175.046 174.700 0.035 0.000 0.990 217 T CA -0.526 61.598 62.100 0.040 0.000 0.897 217 T CB 0.225 69.112 68.868 0.032 0.000 1.111 217 T HN 0.202 nan 8.240 nan 0.000 0.529 218 R N 1.239 121.756 120.500 0.029 0.000 2.513 218 R HA 0.681 5.021 4.340 0.000 0.000 0.301 218 R C -1.081 175.217 176.300 -0.003 0.000 0.968 218 R CA -0.407 55.702 56.100 0.015 0.000 0.872 218 R CB 1.988 32.287 30.300 -0.002 0.000 1.177 218 R HN 0.092 nan 8.270 nan 0.000 0.444 219 S N 1.736 117.437 115.700 0.001 0.000 2.565 219 S HA 0.363 4.833 4.470 0.000 0.000 0.290 219 S C -0.504 173.974 174.600 -0.202 0.000 1.150 219 S CA -0.525 57.622 58.200 -0.090 0.000 1.058 219 S CB 1.675 64.918 63.200 0.072 0.000 1.032 219 S HN 0.417 nan 8.310 nan 0.000 0.510 220 Q N 1.756 121.276 119.800 -0.466 0.000 2.292 220 Q HA 0.534 4.874 4.340 0.000 0.000 0.270 220 Q C -2.242 173.290 176.000 -0.781 0.000 1.024 220 Q CA -0.340 55.173 55.803 -0.484 0.000 0.768 220 Q CB 0.716 29.279 28.738 -0.292 0.000 1.250 220 Q HN 0.625 nan 8.270 nan 0.000 0.447 221 Y N 2.381 122.447 120.300 -0.390 0.000 2.562 221 Y HA 0.705 5.255 4.550 0.000 0.000 0.343 221 Y C -1.028 174.576 175.900 -0.493 0.000 1.025 221 Y CA -0.698 57.237 58.100 -0.274 0.000 1.082 221 Y CB 1.833 40.316 38.460 0.037 0.000 1.264 221 Y HN 0.543 nan 8.280 nan 0.000 0.478 222 Y N -0.037 120.286 120.300 0.039 0.000 2.534 222 Y HA 0.645 5.195 4.550 0.000 0.000 0.345 222 Y C -0.869 174.805 175.900 -0.375 0.000 1.031 222 Y CA -1.439 56.574 58.100 -0.145 0.000 1.022 222 Y CB 2.157 40.321 38.460 -0.493 0.000 1.292 222 Y HN 0.391 nan 8.280 nan 0.000 0.459 223 V N -0.369 119.444 119.914 -0.169 0.000 2.760 223 V HA 0.529 4.649 4.120 0.000 0.000 0.309 223 V C -0.801 175.166 176.094 -0.212 0.000 1.077 223 V CA -1.118 60.955 62.300 -0.377 0.000 0.910 223 V CB 1.720 33.207 31.823 -0.560 0.000 1.008 223 V HN 0.862 nan 8.190 nan 0.000 0.424 224 Q N 2.278 121.993 119.800 -0.143 0.000 2.364 224 Q HA 0.562 4.902 4.340 0.000 0.000 0.267 224 Q C -0.550 175.441 176.000 -0.016 0.000 0.999 224 Q CA 0.014 55.840 55.803 0.039 0.000 0.886 224 Q CB 1.501 30.238 28.738 -0.002 0.000 1.243 224 Q HN 1.422 nan 8.270 nan 0.000 0.415 225 V N 1.021 120.981 119.914 0.077 0.000 3.049 225 V HA 0.677 4.797 4.120 0.000 0.000 0.309 225 V C -2.732 173.461 176.094 0.165 0.000 1.148 225 V CA -2.283 60.051 62.300 0.058 0.000 0.990 225 V CB 1.552 33.323 31.823 -0.087 0.000 1.039 225 V HN 0.780 nan 8.190 nan 0.000 0.430 226 P HA 0.174 nan 4.420 nan 0.000 0.270 226 P C 0.617 178.010 177.300 0.155 0.000 1.223 226 P CA -0.207 63.001 63.100 0.180 0.000 0.785 226 P CB 0.933 32.730 31.700 0.162 0.000 0.923 227 L N 2.138 123.439 121.223 0.130 0.000 2.187 227 L HA -0.161 4.179 4.340 0.000 0.000 0.213 227 L C 2.204 179.128 176.870 0.090 0.000 1.100 227 L CA 2.225 57.122 54.840 0.095 0.000 0.765 227 L CB -1.770 40.324 42.059 0.058 0.000 0.904 227 L HN 0.463 nan 8.230 nan 0.000 0.437 228 S N -2.437 113.322 115.700 0.098 0.000 2.605 228 S HA 0.089 4.559 4.470 0.000 0.000 0.217 228 S C 0.688 175.359 174.600 0.119 0.000 0.958 228 S CA -0.454 57.802 58.200 0.094 0.000 0.919 228 S CB -0.300 62.950 63.200 0.083 0.000 0.780 228 S HN 0.251 nan 8.310 nan 0.000 0.507 229 E N 2.274 122.563 120.200 0.149 0.000 2.398 229 E HA 0.225 4.575 4.350 0.000 0.000 0.263 229 E C -0.405 176.306 176.600 0.185 0.000 1.046 229 E CA 0.319 56.845 56.400 0.211 0.000 0.908 229 E CB 0.561 30.419 29.700 0.263 0.000 0.963 229 E HN 0.474 nan 8.360 nan 0.000 0.431 230 K N 1.477 122.015 120.400 0.230 0.000 2.265 230 K HA 0.170 4.490 4.320 0.000 0.000 0.267 230 K C 0.900 177.656 176.600 0.260 0.000 0.994 230 K CA -0.401 55.997 56.287 0.185 0.000 0.860 230 K CB 2.140 34.722 32.500 0.137 0.000 1.099 230 K HN 0.185 nan 8.250 nan 0.000 0.448 231 V N 3.473 123.493 119.914 0.177 0.000 2.469 231 V HA -0.256 3.864 4.120 0.000 0.000 0.251 231 V C 1.903 178.118 176.094 0.202 0.000 1.064 231 V CA 2.089 64.492 62.300 0.172 0.000 1.066 231 V CB -0.305 31.566 31.823 0.079 0.000 0.667 231 V HN 0.824 nan 8.190 nan 0.000 0.461 232 E N -0.747 119.541 120.200 0.146 0.000 2.204 232 E HA -0.216 4.134 4.350 0.000 0.000 0.194 232 E C 1.488 178.151 176.600 0.105 0.000 0.989 232 E CA 1.363 57.827 56.400 0.106 0.000 0.824 232 E CB -0.694 29.048 29.700 0.069 0.000 0.756 232 E HN 0.643 nan 8.360 nan 0.000 0.477 233 D N -0.213 120.269 120.400 0.136 0.000 2.363 233 D HA -0.032 4.608 4.640 0.000 0.000 0.226 233 D C -0.526 175.712 176.300 -0.103 0.000 1.020 233 D CA 0.331 54.337 54.000 0.011 0.000 0.892 233 D CB -0.149 40.639 40.800 -0.020 0.000 0.900 233 D HN 0.233 nan 8.370 nan 0.000 0.531 234 W N 2.118 123.431 121.300 0.021 0.000 2.347 234 W HA 0.210 4.870 4.660 0.000 0.000 0.321 234 W C 0.474 176.998 176.519 0.008 0.000 0.971 234 W CA -0.688 56.672 57.345 0.026 0.000 1.508 234 W CB 0.528 30.020 29.460 0.053 0.000 1.299 234 W HN -0.264 nan 8.180 nan 0.000 0.399 235 S N 0.121 115.897 115.700 0.125 0.000 2.600 235 S HA 0.055 4.525 4.470 0.000 0.000 0.265 235 S C 0.962 175.633 174.600 0.119 0.000 1.325 235 S CA -0.193 58.062 58.200 0.090 0.000 1.002 235 S CB 1.323 64.550 63.200 0.045 0.000 0.921 235 S HN 0.425 nan 8.310 nan 0.000 0.554 236 D N 1.061 121.503 120.400 0.071 0.000 2.123 236 D HA -0.143 4.497 4.640 0.000 0.000 0.196 236 D C 2.064 178.449 176.300 0.143 0.000 0.992 236 D CA 1.871 55.883 54.000 0.019 0.000 0.833 236 D CB -0.414 40.447 40.800 0.102 0.000 0.954 236 D HN 0.942 nan 8.370 nan 0.000 0.455 237 E N 0.844 121.175 120.200 0.220 0.000 2.106 237 E HA -0.204 4.146 4.350 0.000 0.000 0.192 237 E C 2.175 178.893 176.600 0.196 0.000 0.984 237 E CA 0.676 57.233 56.400 0.262 0.000 0.806 237 E CB -0.175 29.618 29.700 0.155 0.000 0.750 237 E HN 0.118 nan 8.360 nan 0.000 0.458 238 R N -0.175 120.404 120.500 0.131 0.000 2.081 238 R HA -0.154 4.186 4.340 0.000 0.000 0.235 238 R C 2.229 178.669 176.300 0.232 0.000 1.131 238 R CA 1.502 57.652 56.100 0.083 0.000 0.960 238 R CB -0.412 29.839 30.300 -0.081 0.000 0.856 238 R HN 0.323 nan 8.270 nan 0.000 0.436 239 F N -0.046 119.998 119.950 0.156 0.000 2.075 239 F HA -0.206 4.321 4.527 0.000 0.000 0.297 239 F C 1.620 177.361 175.800 -0.099 0.000 1.113 239 F CA 1.810 59.827 58.000 0.028 0.000 1.218 239 F CB -0.444 38.376 39.000 -0.300 0.000 0.984 239 F HN 0.068 nan 8.300 nan 0.000 0.472 240 W N 0.407 121.839 121.300 0.219 0.000 2.338 240 W HA -0.222 4.438 4.660 0.000 0.000 0.304 240 W C 2.565 179.018 176.519 -0.110 0.000 1.212 240 W CA 1.475 58.834 57.345 0.022 0.000 1.264 240 W CB -1.010 28.469 29.460 0.031 0.000 1.142 240 W HN -0.112 nan 8.180 nan 0.000 0.512 241 T N -0.197 114.454 114.554 0.161 0.000 2.746 241 T HA -0.249 4.102 4.350 0.000 0.000 0.267 241 T C 1.425 176.100 174.700 -0.041 0.000 1.039 241 T CA 1.775 63.902 62.100 0.045 0.000 1.142 241 T CB -0.323 68.566 68.868 0.036 0.000 0.866 241 T HN 0.044 nan 8.240 nan 0.000 0.444 242 E N 1.027 121.190 120.200 -0.061 0.000 2.072 242 E HA -0.060 4.290 4.350 0.000 0.000 0.191 242 E C 1.995 178.434 176.600 -0.269 0.000 0.985 242 E CA 0.598 56.930 56.400 -0.114 0.000 0.801 242 E CB -0.584 29.133 29.700 0.027 0.000 0.750 242 E HN 0.325 nan 8.360 nan 0.000 0.452 243 L N 1.145 122.123 121.223 -0.408 0.000 1.989 243 L HA -0.190 4.150 4.340 0.000 0.000 0.211 243 L C 1.896 178.608 176.870 -0.263 0.000 1.071 243 L CA 2.133 56.715 54.840 -0.431 0.000 0.749 243 L CB -0.516 41.252 42.059 -0.485 0.000 0.890 243 L HN 0.024 nan 8.230 nan 0.000 0.431 244 K N -0.398 119.902 120.400 -0.166 0.000 2.152 244 K HA -0.104 4.216 4.320 0.000 0.000 0.206 244 K C 2.012 178.510 176.600 -0.171 0.000 1.048 244 K CA 1.272 57.478 56.287 -0.135 0.000 0.933 244 K CB -0.444 32.006 32.500 -0.084 0.000 0.721 244 K HN 0.520 nan 8.250 nan 0.000 0.447 245 A N 1.381 124.081 122.820 -0.200 0.000 2.067 245 A HA -0.118 4.202 4.320 0.000 0.000 0.219 245 A C 1.699 178.966 177.584 -0.528 0.000 1.158 245 A CA 1.039 52.923 52.037 -0.254 0.000 0.661 245 A CB -0.188 18.693 19.000 -0.198 0.000 0.801 245 A HN 0.218 nan 8.150 nan 0.000 0.452 246 R N -1.192 118.999 120.500 -0.515 0.000 2.334 246 R HA 0.384 4.725 4.340 0.000 0.000 0.216 246 R C -0.520 175.597 176.300 -0.305 0.000 0.905 246 R CA -0.104 55.587 56.100 -0.682 0.000 1.064 246 R CB 0.084 30.121 30.300 -0.439 0.000 1.046 246 R HN 0.368 nan 8.270 nan 0.000 0.508 247 L N 0.763 121.861 121.223 -0.208 0.000 2.322 247 L HA 0.494 4.835 4.340 0.000 0.000 0.269 247 L C -2.314 174.534 176.870 -0.036 0.000 1.012 247 L CA -2.600 52.185 54.840 -0.091 0.000 0.815 247 L CB 1.430 43.428 42.059 -0.102 0.000 1.295 247 L HN -0.290 nan 8.230 nan 0.000 0.438 248 P HA 0.033 nan 4.420 nan 0.000 0.269 248 P C 0.439 177.721 177.300 -0.030 0.000 1.209 248 P CA -0.185 62.907 63.100 -0.013 0.000 0.776 248 P CB 0.821 32.507 31.700 -0.024 0.000 0.876 249 S N 2.230 117.913 115.700 -0.028 0.000 2.374 249 S HA -0.259 4.211 4.470 0.000 0.000 0.227 249 S C 1.467 176.042 174.600 -0.042 0.000 1.037 249 S CA 1.429 59.607 58.200 -0.036 0.000 1.024 249 S CB -0.983 62.200 63.200 -0.030 0.000 0.861 249 S HN 0.596 nan 8.310 nan 0.000 0.456 250 E N 1.470 121.647 120.200 -0.039 0.000 2.160 250 E HA -0.094 4.256 4.350 0.000 0.000 0.195 250 E C 2.181 178.754 176.600 -0.045 0.000 0.991 250 E CA 1.289 57.664 56.400 -0.041 0.000 0.810 250 E CB -0.878 28.799 29.700 -0.038 0.000 0.742 250 E HN 0.577 nan 8.360 nan 0.000 0.466 251 V N 1.918 121.805 119.914 -0.044 0.000 2.331 251 V HA -0.057 4.063 4.120 0.000 0.000 0.242 251 V C 2.636 178.695 176.094 -0.058 0.000 1.034 251 V CA 1.515 63.788 62.300 -0.045 0.000 1.027 251 V CB -0.826 30.976 31.823 -0.036 0.000 0.667 251 V HN 0.357 nan 8.190 nan 0.000 0.457 252 A N -0.271 122.510 122.820 -0.065 0.000 2.024 252 A HA -0.275 4.045 4.320 0.000 0.000 0.220 252 A C 2.256 179.790 177.584 -0.084 0.000 1.164 252 A CA 2.016 54.005 52.037 -0.081 0.000 0.643 252 A CB -0.495 18.456 19.000 -0.081 0.000 0.806 252 A HN 0.651 nan 8.150 nan 0.000 0.451 253 E N 0.619 120.776 120.200 -0.070 0.000 2.072 253 E HA -0.205 4.145 4.350 0.000 0.000 0.191 253 E C 1.489 178.043 176.600 -0.078 0.000 0.985 253 E CA 1.477 57.835 56.400 -0.069 0.000 0.801 253 E CB -0.114 29.553 29.700 -0.056 0.000 0.750 253 E HN 0.787 nan 8.360 nan 0.000 0.452 254 K N 0.770 121.125 120.400 -0.076 0.000 2.410 254 K HA 0.175 4.495 4.320 0.000 0.000 0.200 254 K C 0.735 177.280 176.600 -0.093 0.000 1.023 254 K CA -0.338 55.902 56.287 -0.079 0.000 1.149 254 K CB 0.287 32.746 32.500 -0.069 0.000 0.859 254 K HN 0.036 nan 8.250 nan 0.000 0.514 255 L N 2.553 123.708 121.223 -0.113 0.000 2.380 255 L HA 0.201 4.541 4.340 0.000 0.000 0.273 255 L C -0.705 176.034 176.870 -0.217 0.000 1.138 255 L CA -0.027 54.725 54.840 -0.147 0.000 0.832 255 L CB 1.286 43.240 42.059 -0.174 0.000 1.124 255 L HN -0.055 nan 8.230 nan 0.000 0.454 256 V N 4.941 124.721 119.914 -0.224 0.000 2.370 256 V HA 0.331 4.451 4.120 0.000 0.000 0.279 256 V C 0.635 176.426 176.094 -0.505 0.000 1.029 256 V CA -0.533 61.602 62.300 -0.275 0.000 0.870 256 V CB 1.497 33.227 31.823 -0.156 0.000 0.984 256 V HN 0.957 nan 8.190 nan 0.000 0.451 257 T N 1.996 116.132 114.554 -0.696 0.000 2.934 257 T HA 0.908 5.258 4.350 0.000 0.000 0.283 257 T C 0.101 174.396 174.700 -0.675 0.000 1.005 257 T CA -0.215 61.120 62.100 -1.274 0.000 1.041 257 T CB 2.029 69.937 68.868 -1.601 0.000 1.042 257 T HN 1.094 nan 8.240 nan 0.000 0.505 258 G N 0.569 109.084 108.800 -0.475 0.000 2.506 258 G HA2 0.585 4.545 3.960 0.000 0.000 0.292 258 G HA3 0.585 4.545 3.960 0.000 0.000 0.292 258 G C -3.379 171.674 174.900 0.255 0.000 1.425 258 G CA -1.252 43.824 45.100 -0.040 0.000 0.788 258 G HN 0.666 nan 8.290 nan 0.000 0.490 259 P HA 0.229 nan 4.420 nan 0.000 0.267 259 P C 0.240 177.633 177.300 0.155 0.000 1.200 259 P CA -0.026 63.171 63.100 0.162 0.000 0.772 259 P CB 0.749 32.498 31.700 0.082 0.000 0.855 260 S N 2.079 117.832 115.700 0.088 0.000 2.513 260 S HA 0.244 4.714 4.470 0.000 0.000 0.276 260 S C 0.974 175.563 174.600 -0.018 0.000 1.254 260 S CA -0.617 57.580 58.200 -0.004 0.000 1.053 260 S CB 0.229 63.341 63.200 -0.147 0.000 0.958 260 S HN 0.285 nan 8.310 nan 0.000 0.491 261 L N 0.882 122.092 121.223 -0.022 0.000 2.240 261 L HA 0.317 4.657 4.340 0.000 0.000 0.211 261 L C 1.308 178.150 176.870 -0.047 0.000 1.106 261 L CA 0.768 55.593 54.840 -0.024 0.000 0.793 261 L CB -0.135 41.913 42.059 -0.017 0.000 0.927 261 L HN 0.774 nan 8.230 nan 0.000 0.446 262 E N 0.259 120.410 120.200 -0.081 0.000 2.380 262 E HA 0.364 4.714 4.350 0.000 0.000 0.281 262 E C -1.621 174.891 176.600 -0.147 0.000 0.999 262 E CA -0.513 55.832 56.400 -0.091 0.000 0.800 262 E CB 2.253 31.909 29.700 -0.073 0.000 1.228 262 E HN -0.080 nan 8.360 nan 0.000 0.436 263 K N 1.082 121.409 120.400 -0.122 0.000 2.523 263 K HA 0.548 4.868 4.320 0.000 0.000 0.257 263 K C -1.427 175.128 176.600 -0.074 0.000 0.932 263 K CA -0.627 55.567 56.287 -0.156 0.000 0.812 263 K CB 2.036 34.431 32.500 -0.174 0.000 1.326 263 K HN 0.681 nan 8.250 nan 0.000 0.433 264 S N 1.163 116.830 115.700 -0.054 0.000 2.615 264 S HA 0.556 5.026 4.470 0.000 0.000 0.268 264 S C -1.258 173.370 174.600 0.046 0.000 1.146 264 S CA -0.965 57.239 58.200 0.007 0.000 0.818 264 S CB 0.817 64.032 63.200 0.025 0.000 1.111 264 S HN 0.450 nan 8.310 nan 0.000 0.465 265 I N 1.302 121.909 120.570 0.061 0.000 2.406 265 I HA 0.688 4.858 4.170 0.000 0.000 0.290 265 I C 0.029 176.207 176.117 0.102 0.000 0.999 265 I CA -0.780 60.575 61.300 0.091 0.000 1.124 265 I CB 1.696 39.733 38.000 0.062 0.000 1.289 265 I HN 0.945 nan 8.210 nan 0.000 0.441 266 A N 8.895 131.800 122.820 0.140 0.000 2.318 266 A HA 0.833 5.153 4.320 0.000 0.000 0.324 266 A C -2.602 174.995 177.584 0.022 0.000 1.170 266 A CA -1.605 50.475 52.037 0.072 0.000 0.810 266 A CB 0.930 19.968 19.000 0.064 0.000 1.198 266 A HN 0.406 nan 8.150 nan 0.000 0.484 267 P HA 0.477 nan 4.420 nan 0.000 0.276 267 P C -1.180 176.029 177.300 -0.151 0.000 1.252 267 P CA -0.304 62.765 63.100 -0.052 0.000 0.802 267 P CB 0.949 32.625 31.700 -0.040 0.000 1.035 268 L N 1.919 123.050 121.223 -0.155 0.000 2.325 268 L HA 0.556 4.896 4.340 0.000 0.000 0.281 268 L C 0.806 177.688 176.870 0.020 0.000 1.004 268 L CA -0.090 54.622 54.840 -0.213 0.000 0.823 268 L CB 1.283 43.112 42.059 -0.384 0.000 1.236 268 L HN 0.519 nan 8.230 nan 0.000 0.415 269 R N 1.139 121.640 120.500 0.002 0.000 2.799 269 R HA 0.915 5.255 4.340 0.000 0.000 0.270 269 R C -1.304 175.045 176.300 0.081 0.000 1.010 269 R CA -0.747 55.386 56.100 0.055 0.000 0.916 269 R CB 1.931 32.191 30.300 -0.067 0.000 1.228 269 R HN 0.378 nan 8.270 nan 0.000 0.469 270 S N 0.728 116.490 115.700 0.104 0.000 2.526 270 S HA 0.733 5.203 4.470 0.000 0.000 0.293 270 S C -1.751 172.955 174.600 0.176 0.000 1.092 270 S CA -0.602 57.678 58.200 0.132 0.000 0.980 270 S CB 1.252 64.558 63.200 0.177 0.000 1.048 270 S HN 0.489 nan 8.310 nan 0.000 0.483 271 F N 2.269 122.209 119.950 -0.016 0.000 2.622 271 F HA 0.651 5.178 4.527 0.000 0.000 0.318 271 F C -1.903 173.916 175.800 0.033 0.000 1.135 271 F CA -0.442 57.581 58.000 0.038 0.000 1.015 271 F CB 1.010 40.026 39.000 0.026 0.000 1.275 271 F HN 0.378 nan 8.300 nan 0.000 0.457 272 V N 6.332 126.054 119.914 -0.320 0.000 2.851 272 V HA 0.642 4.762 4.120 0.000 0.000 0.307 272 V C -1.366 174.611 176.094 -0.195 0.000 1.129 272 V CA -0.929 61.233 62.300 -0.231 0.000 0.932 272 V CB 1.746 33.194 31.823 -0.625 0.000 1.024 272 V HN 0.726 nan 8.190 nan 0.000 0.426 273 V N 3.862 123.769 119.914 -0.012 0.000 2.628 273 V HA 0.716 4.837 4.120 0.000 0.000 0.306 273 V C -0.756 175.433 176.094 0.157 0.000 1.045 273 V CA -0.091 62.259 62.300 0.084 0.000 0.905 273 V CB 2.131 34.034 31.823 0.133 0.000 0.997 273 V HN 1.031 nan 8.190 nan 0.000 0.436 274 E N 7.740 128.082 120.200 0.236 0.000 2.263 274 E HA 0.469 4.819 4.350 0.000 0.000 0.268 274 E C -2.679 174.018 176.600 0.162 0.000 0.884 274 E CA -1.682 54.846 56.400 0.213 0.000 0.766 274 E CB 2.729 32.614 29.700 0.309 0.000 1.196 274 E HN 0.584 nan 8.360 nan 0.000 0.416 275 P HA 0.201 nan 4.420 nan 0.000 0.312 275 P C -0.142 177.230 177.300 0.120 0.000 1.308 275 P CA -0.359 62.811 63.100 0.116 0.000 0.743 275 P CB 0.984 32.749 31.700 0.108 0.000 1.364 276 M N -1.115 118.568 119.600 0.139 0.000 2.685 276 M HA 0.171 4.651 4.480 0.000 0.000 0.355 276 M C 0.306 176.749 176.300 0.239 0.000 1.197 276 M CA 0.119 55.528 55.300 0.181 0.000 0.947 276 M CB 0.116 32.830 32.600 0.190 0.000 1.346 276 M HN 0.332 nan 8.290 nan 0.000 0.516 277 Q N -0.946 118.944 119.800 0.150 0.000 2.633 277 Q HA 0.478 4.818 4.340 0.000 0.000 0.289 277 Q C -1.465 174.547 176.000 0.019 0.000 0.940 277 Q CA -1.039 54.776 55.803 0.020 0.000 0.785 277 Q CB 1.981 30.717 28.738 -0.002 0.000 1.467 277 Q HN 0.255 nan 8.270 nan 0.000 0.401 278 H N -0.596 118.333 119.070 -0.235 0.000 3.235 278 H HA 0.460 5.016 4.556 0.000 0.000 0.324 278 H C 0.206 175.403 175.328 -0.218 0.000 1.059 278 H CA 1.074 57.024 56.048 -0.163 0.000 1.497 278 H CB 1.095 30.793 29.762 -0.106 0.000 1.986 278 H HN 1.148 nan 8.280 nan 0.000 0.444 279 G N 4.256 112.737 108.800 -0.532 0.000 2.596 279 G HA2 -0.355 3.605 3.960 0.000 0.000 0.304 279 G HA3 -0.355 3.605 3.960 0.000 0.000 0.304 279 G C 0.795 175.499 174.900 -0.327 0.000 1.189 279 G CA 0.362 45.213 45.100 -0.415 0.000 0.986 279 G HN 0.617 nan 8.290 nan 0.000 0.548 280 R N 0.012 120.388 120.500 -0.207 0.000 2.334 280 R HA 0.244 4.584 4.340 0.000 0.000 0.220 280 R C 0.646 176.873 176.300 -0.122 0.000 0.917 280 R CA 0.057 56.148 56.100 -0.015 0.000 1.073 280 R CB -0.224 30.121 30.300 0.075 0.000 1.056 280 R HN 0.415 nan 8.270 nan 0.000 0.506 281 L N 0.555 121.551 121.223 -0.379 0.000 2.295 281 L HA 0.461 4.801 4.340 0.000 0.000 0.285 281 L C -1.183 175.339 176.870 -0.580 0.000 1.035 281 L CA -0.398 54.283 54.840 -0.266 0.000 0.806 281 L CB 0.701 42.700 42.059 -0.100 0.000 1.214 281 L HN -0.188 nan 8.230 nan 0.000 0.426 282 F N 5.354 125.284 119.950 -0.033 0.000 2.518 282 F HA 0.537 5.064 4.527 0.000 0.000 0.323 282 F C -0.451 175.335 175.800 -0.023 0.000 1.129 282 F CA -0.696 57.245 58.000 -0.098 0.000 0.920 282 F CB 1.438 40.171 39.000 -0.446 0.000 1.160 282 F HN 0.245 nan 8.300 nan 0.000 0.440 283 L N 3.403 124.773 121.223 0.244 0.000 2.334 283 L HA 0.876 5.216 4.340 0.000 0.000 0.277 283 L C 0.004 177.028 176.870 0.256 0.000 1.075 283 L CA -0.774 54.175 54.840 0.182 0.000 0.804 283 L CB 1.309 43.444 42.059 0.128 0.000 1.174 283 L HN 0.772 nan 8.230 nan 0.000 0.438 284 A N 1.584 124.485 122.820 0.136 0.000 2.515 284 A HA 0.850 5.170 4.320 0.000 0.000 0.298 284 A C 0.071 177.650 177.584 -0.008 0.000 1.059 284 A CA 0.103 52.221 52.037 0.136 0.000 0.698 284 A CB 1.526 20.620 19.000 0.155 0.000 1.289 284 A HN 1.020 nan 8.150 nan 0.000 0.404 285 G N 1.277 110.041 108.800 -0.060 0.000 2.562 285 G HA2 -0.209 3.751 3.960 0.000 0.000 0.250 285 G HA3 -0.209 3.751 3.960 0.000 0.000 0.250 285 G C 0.321 174.982 174.900 -0.397 0.000 1.269 285 G CA 0.780 45.798 45.100 -0.136 0.000 0.919 285 G HN 0.853 nan 8.290 nan 0.000 0.574 286 D N 0.645 120.941 120.400 -0.173 0.000 2.311 286 D HA 0.139 4.779 4.640 0.000 0.000 0.212 286 D C 2.621 178.870 176.300 -0.085 0.000 0.972 286 D CA 2.032 55.963 54.000 -0.115 0.000 0.887 286 D CB -0.524 40.266 40.800 -0.017 0.000 0.915 286 D HN 0.902 nan 8.370 nan 0.000 0.497 287 A N 0.016 122.768 122.820 -0.115 0.000 2.067 287 A HA 0.122 4.442 4.320 0.000 0.000 0.219 287 A C 2.102 179.643 177.584 -0.071 0.000 1.158 287 A CA 1.705 53.680 52.037 -0.103 0.000 0.661 287 A CB -0.099 18.859 19.000 -0.070 0.000 0.801 287 A HN 0.237 nan 8.150 nan 0.000 0.452 288 A N -1.334 121.408 122.820 -0.130 0.000 2.167 288 A HA 0.486 4.806 4.320 0.000 0.000 0.208 288 A C 0.584 178.250 177.584 0.137 0.000 1.198 288 A CA 0.894 52.925 52.037 -0.009 0.000 0.863 288 A CB 0.065 19.052 19.000 -0.022 0.000 0.904 288 A HN 0.829 nan 8.150 nan 0.000 0.484 289 H N -2.876 116.326 119.070 0.221 0.000 3.037 289 H HA 0.732 5.288 4.556 0.000 0.000 0.336 289 H C -1.502 173.895 175.328 0.116 0.000 1.323 289 H CA -1.362 54.825 56.048 0.232 0.000 1.159 289 H CB 0.469 30.238 29.762 0.013 0.000 1.882 289 H HN -0.071 nan 8.280 nan 0.000 0.535 290 I N 1.931 122.663 120.570 0.271 0.000 2.686 290 I HA 0.509 4.680 4.170 0.000 0.000 0.295 290 I C -0.275 175.878 176.117 0.059 0.000 1.114 290 I CA -0.929 60.406 61.300 0.059 0.000 1.038 290 I CB 1.901 39.786 38.000 -0.190 0.000 1.238 290 I HN 0.760 nan 8.210 nan 0.000 0.420 291 V N 3.350 123.270 119.914 0.010 0.000 3.001 291 V HA 0.755 4.875 4.120 0.000 0.000 0.314 291 V C -2.681 173.371 176.094 -0.070 0.000 1.099 291 V CA -2.101 60.195 62.300 -0.006 0.000 0.989 291 V CB 1.851 33.666 31.823 -0.013 0.000 1.040 291 V HN 0.564 nan 8.190 nan 0.000 0.434 292 P HA 0.337 nan 4.420 nan 0.000 0.274 292 P C -2.428 174.682 177.300 -0.316 0.000 1.237 292 P CA -1.548 61.394 63.100 -0.263 0.000 0.793 292 P CB 0.504 31.979 31.700 -0.376 0.000 0.977 293 P HA -0.117 nan 4.420 nan 0.000 0.220 293 P C 1.396 178.548 177.300 -0.248 0.000 1.148 293 P CA 1.555 64.364 63.100 -0.485 0.000 0.803 293 P CB -0.511 30.620 31.700 -0.947 0.000 0.782 294 T N -0.875 113.505 114.554 -0.291 0.000 2.680 294 T HA -0.197 4.153 4.350 0.000 0.000 0.268 294 T C 1.931 176.720 174.700 0.148 0.000 1.033 294 T CA 1.994 64.157 62.100 0.106 0.000 1.152 294 T CB -1.279 67.531 68.868 -0.096 0.000 0.859 294 T HN 0.268 nan 8.240 nan 0.000 0.452 295 G N -0.111 108.694 108.800 0.009 0.000 2.939 295 G HA2 0.383 4.343 3.960 0.000 0.000 0.210 295 G HA3 0.383 4.343 3.960 0.000 0.000 0.210 295 G C 0.866 175.825 174.900 0.099 0.000 1.160 295 G CA 0.365 45.503 45.100 0.062 0.000 0.770 295 G HN 0.844 nan 8.290 nan 0.000 0.543 296 A N -0.108 122.774 122.820 0.103 0.000 2.832 296 A HA -0.166 4.155 4.320 0.000 0.000 0.280 296 A C 1.630 179.234 177.584 0.033 0.000 1.464 296 A CA 1.529 53.617 52.037 0.085 0.000 0.804 296 A CB -1.524 17.555 19.000 0.132 0.000 1.020 296 A HN 0.276 nan 8.150 nan 0.000 0.563 297 K N -0.919 119.498 120.400 0.028 0.000 2.393 297 K HA 0.145 4.465 4.320 0.000 0.000 0.193 297 K C 2.079 178.694 176.600 0.024 0.000 1.026 297 K CA 0.979 57.282 56.287 0.027 0.000 1.064 297 K CB -0.527 32.001 32.500 0.047 0.000 0.833 297 K HN 0.657 nan 8.250 nan 0.000 0.521 298 G N 1.820 110.633 108.800 0.021 0.000 2.480 298 G HA2 -0.258 3.702 3.960 0.000 0.000 0.216 298 G HA3 -0.258 3.702 3.960 0.000 0.000 0.216 298 G C 1.438 176.375 174.900 0.061 0.000 1.200 298 G CA 0.645 45.770 45.100 0.041 0.000 0.782 298 G HN 0.263 nan 8.290 nan 0.000 0.554 299 L N 1.086 122.337 121.223 0.047 0.000 2.131 299 L HA 0.045 4.386 4.340 0.000 0.000 0.210 299 L C 2.214 179.123 176.870 0.064 0.000 1.092 299 L CA 1.581 56.453 54.840 0.053 0.000 0.759 299 L CB -0.524 41.562 42.059 0.045 0.000 0.903 299 L HN 0.135 nan 8.230 nan 0.000 0.435 300 N N -0.719 118.017 118.700 0.059 0.000 2.270 300 N HA -0.088 4.652 4.740 0.000 0.000 0.181 300 N C 1.860 177.405 175.510 0.058 0.000 1.016 300 N CA 1.195 54.286 53.050 0.069 0.000 0.870 300 N CB -0.060 38.461 38.487 0.056 0.000 0.979 300 N HN 0.397 nan 8.380 nan 0.000 0.431 301 L N 0.735 121.985 121.223 0.044 0.000 2.156 301 L HA -0.008 4.332 4.340 0.000 0.000 0.208 301 L C 2.443 179.378 176.870 0.108 0.000 1.095 301 L CA 0.509 55.359 54.840 0.017 0.000 0.770 301 L CB -0.367 41.654 42.059 -0.063 0.000 0.914 301 L HN 0.078 nan 8.230 nan 0.000 0.439 302 A N 0.276 123.178 122.820 0.137 0.000 1.877 302 A HA -0.206 4.114 4.320 0.000 0.000 0.216 302 A C 2.533 180.163 177.584 0.077 0.000 1.186 302 A CA 1.812 53.917 52.037 0.114 0.000 0.620 302 A CB -0.664 18.384 19.000 0.081 0.000 0.822 302 A HN 0.398 nan 8.150 nan 0.000 0.443 303 A N 0.346 123.208 122.820 0.070 0.000 1.877 303 A HA -0.125 4.195 4.320 0.000 0.000 0.216 303 A C 2.548 180.142 177.584 0.016 0.000 1.186 303 A CA 2.609 54.691 52.037 0.076 0.000 0.620 303 A CB -1.091 17.986 19.000 0.127 0.000 0.822 303 A HN 1.037 nan 8.150 nan 0.000 0.443 304 S N -0.026 115.612 115.700 -0.103 0.000 2.402 304 S HA -0.168 4.302 4.470 0.000 0.000 0.229 304 S C 1.413 175.875 174.600 -0.229 0.000 1.021 304 S CA 1.393 59.327 58.200 -0.444 0.000 0.974 304 S CB -0.504 62.331 63.200 -0.609 0.000 0.800 304 S HN 0.495 nan 8.310 nan 0.000 0.484 305 D N 1.632 122.004 120.400 -0.047 0.000 2.117 305 D HA -0.023 4.617 4.640 0.000 0.000 0.197 305 D C 2.108 178.505 176.300 0.161 0.000 0.987 305 D CA 0.987 55.034 54.000 0.079 0.000 0.829 305 D CB -0.589 40.324 40.800 0.190 0.000 0.961 305 D HN 0.317 nan 8.370 nan 0.000 0.460 306 V N 0.608 120.584 119.914 0.103 0.000 2.407 306 V HA -0.209 3.911 4.120 0.000 0.000 0.248 306 V C 2.573 178.745 176.094 0.129 0.000 1.055 306 V CA 1.823 64.184 62.300 0.102 0.000 1.049 306 V CB -0.416 31.444 31.823 0.062 0.000 0.662 306 V HN 0.210 nan 8.190 nan 0.000 0.455 307 S N -0.432 115.328 115.700 0.099 0.000 2.356 307 S HA -0.222 4.248 4.470 0.000 0.000 0.223 307 S C 2.093 176.794 174.600 0.168 0.000 1.032 307 S CA 2.403 60.710 58.200 0.179 0.000 1.005 307 S CB -0.396 62.887 63.200 0.139 0.000 0.867 307 S HN 0.669 nan 8.310 nan 0.000 0.449 308 T N 2.866 117.466 114.554 0.077 0.000 2.708 308 T HA -0.056 4.294 4.350 0.000 0.000 0.266 308 T C 1.719 176.501 174.700 0.138 0.000 1.037 308 T CA 1.456 63.611 62.100 0.092 0.000 1.146 308 T CB -0.605 68.295 68.868 0.054 0.000 0.865 308 T HN 0.326 nan 8.240 nan 0.000 0.435 309 L N 0.689 122.028 121.223 0.193 0.000 2.017 309 L HA -0.061 4.279 4.340 0.000 0.000 0.208 309 L C 2.177 178.997 176.870 -0.084 0.000 1.073 309 L CA 1.737 56.526 54.840 -0.085 0.000 0.745 309 L CB -1.136 40.791 42.059 -0.219 0.000 0.894 309 L HN 0.353 nan 8.230 nan 0.000 0.432 310 Y N 0.609 120.865 120.300 -0.074 0.000 2.097 310 Y HA -0.277 4.273 4.550 0.000 0.000 0.282 310 Y C 2.701 178.580 175.900 -0.035 0.000 1.152 310 Y CA 2.160 60.232 58.100 -0.046 0.000 1.136 310 Y CB -0.457 38.003 38.460 -0.000 0.000 0.975 310 Y HN 0.152 nan 8.280 nan 0.000 0.498 311 R N -0.049 120.296 120.500 -0.257 0.000 2.120 311 R HA -0.107 4.233 4.340 0.000 0.000 0.234 311 R C 2.361 178.521 176.300 -0.233 0.000 1.123 311 R CA 1.689 57.584 56.100 -0.341 0.000 0.975 311 R CB -0.397 29.829 30.300 -0.124 0.000 0.866 311 R HN 0.409 nan 8.270 nan 0.000 0.446 312 L N 0.061 121.180 121.223 -0.174 0.000 2.109 312 L HA -0.123 4.217 4.340 0.000 0.000 0.207 312 L C 2.116 178.835 176.870 -0.252 0.000 1.086 312 L CA 0.894 55.623 54.840 -0.186 0.000 0.760 312 L CB -0.248 41.702 42.059 -0.182 0.000 0.910 312 L HN 0.206 nan 8.230 nan 0.000 0.437 313 L N -0.631 120.429 121.223 -0.272 0.000 2.046 313 L HA -0.237 4.104 4.340 0.000 0.000 0.208 313 L C 2.497 179.343 176.870 -0.040 0.000 1.077 313 L CA 1.148 55.865 54.840 -0.204 0.000 0.747 313 L CB -0.372 41.636 42.059 -0.085 0.000 0.896 313 L HN 0.258 nan 8.230 nan 0.000 0.432 314 L N -0.474 120.674 121.223 -0.125 0.000 2.012 314 L HA -0.242 4.098 4.340 0.000 0.000 0.210 314 L C 2.797 179.637 176.870 -0.050 0.000 1.073 314 L CA 1.203 55.990 54.840 -0.088 0.000 0.748 314 L CB -0.491 41.417 42.059 -0.251 0.000 0.891 314 L HN 0.218 nan 8.230 nan 0.000 0.431 315 K N -0.019 120.320 120.400 -0.102 0.000 2.063 315 K HA -0.177 4.143 4.320 0.000 0.000 0.208 315 K C 2.122 178.679 176.600 -0.072 0.000 1.048 315 K CA 1.639 57.879 56.287 -0.079 0.000 0.928 315 K CB -0.587 31.859 32.500 -0.089 0.000 0.713 315 K HN 0.336 nan 8.250 nan 0.000 0.442 316 A N 0.349 123.094 122.820 -0.124 0.000 1.855 316 A HA -0.153 4.167 4.320 0.000 0.000 0.215 316 A C 2.054 179.547 177.584 -0.152 0.000 1.191 316 A CA 1.307 53.237 52.037 -0.177 0.000 0.613 316 A CB -0.767 18.035 19.000 -0.330 0.000 0.829 316 A HN 0.270 nan 8.150 nan 0.000 0.442 317 Y N -1.202 119.103 120.300 0.008 0.000 2.457 317 Y HA 0.064 4.614 4.550 0.000 0.000 0.292 317 Y C 2.472 178.375 175.900 0.006 0.000 1.125 317 Y CA 1.408 59.524 58.100 0.026 0.000 1.254 317 Y CB -0.005 38.474 38.460 0.032 0.000 1.012 317 Y HN 0.197 nan 8.280 nan 0.000 0.555 318 R N -0.811 119.761 120.500 0.120 0.000 2.373 318 R HA 0.150 4.490 4.340 0.000 0.000 0.221 318 R C 0.728 177.046 176.300 0.030 0.000 0.893 318 R CA 0.402 56.541 56.100 0.066 0.000 1.049 318 R CB 0.474 30.798 30.300 0.041 0.000 1.119 318 R HN 0.255 nan 8.270 nan 0.000 0.535 319 E N -1.219 118.989 120.200 0.013 0.000 2.676 319 E HA 0.169 4.520 4.350 0.000 0.000 0.225 319 E C 0.045 176.643 176.600 -0.003 0.000 0.944 319 E CA 0.279 56.680 56.400 0.001 0.000 1.156 319 E CB 1.686 31.380 29.700 -0.010 0.000 1.117 319 E HN 0.284 nan 8.360 nan 0.000 0.523 320 G N 2.840 111.637 108.800 -0.005 0.000 2.305 320 G HA2 -0.307 3.653 3.960 0.000 0.000 0.287 320 G HA3 -0.307 3.653 3.960 0.000 0.000 0.287 320 G C 0.445 175.334 174.900 -0.019 0.000 1.036 320 G CA 0.199 45.292 45.100 -0.012 0.000 0.887 320 G HN 0.072 nan 8.290 nan 0.000 0.505 321 R N 0.002 120.482 120.500 -0.033 0.000 2.831 321 R HA 0.271 4.611 4.340 0.000 0.000 0.337 321 R C 1.981 178.254 176.300 -0.046 0.000 1.200 321 R CA 0.230 56.310 56.100 -0.032 0.000 1.088 321 R CB 0.176 30.456 30.300 -0.032 0.000 1.397 321 R HN 0.374 nan 8.270 nan 0.000 0.581 322 G N 1.999 110.771 108.800 -0.045 0.000 2.516 322 G HA2 -0.282 3.678 3.960 0.000 0.000 0.221 322 G HA3 -0.282 3.678 3.960 0.000 0.000 0.221 322 G C 1.365 176.261 174.900 -0.006 0.000 1.107 322 G CA 0.488 45.563 45.100 -0.041 0.000 0.747 322 G HN 0.406 nan 8.290 nan 0.000 0.567 323 E N 0.842 121.045 120.200 0.004 0.000 2.204 323 E HA -0.079 4.271 4.350 0.000 0.000 0.194 323 E C 2.283 178.896 176.600 0.020 0.000 0.989 323 E CA 0.393 56.806 56.400 0.021 0.000 0.824 323 E CB -0.585 29.125 29.700 0.016 0.000 0.756 323 E HN 0.472 nan 8.360 nan 0.000 0.477 324 L N 0.522 121.742 121.223 -0.004 0.000 2.265 324 L HA -0.078 4.262 4.340 0.000 0.000 0.215 324 L C 2.647 179.523 176.870 0.009 0.000 1.117 324 L CA 0.531 55.369 54.840 -0.003 0.000 0.782 324 L CB -0.401 41.642 42.059 -0.027 0.000 0.914 324 L HN 0.107 nan 8.230 nan 0.000 0.441 325 L N -0.296 120.918 121.223 -0.014 0.000 2.349 325 L HA -0.210 4.130 4.340 0.000 0.000 0.220 325 L C 2.296 179.288 176.870 0.203 0.000 1.130 325 L CA 1.013 55.852 54.840 -0.001 0.000 0.791 325 L CB -0.351 41.649 42.059 -0.099 0.000 0.918 325 L HN 0.334 nan 8.230 nan 0.000 0.444 326 E N -0.191 120.100 120.200 0.152 0.000 2.268 326 E HA -0.183 4.167 4.350 0.000 0.000 0.195 326 E C 1.845 178.536 176.600 0.152 0.000 0.995 326 E CA 0.622 57.116 56.400 0.156 0.000 0.836 326 E CB 0.035 29.791 29.700 0.093 0.000 0.763 326 E HN 0.449 nan 8.360 nan 0.000 0.491 327 R N -0.408 120.167 120.500 0.126 0.000 2.310 327 R HA -0.003 4.337 4.340 0.000 0.000 0.202 327 R C 1.544 177.912 176.300 0.114 0.000 0.933 327 R CA -0.061 56.095 56.100 0.094 0.000 1.054 327 R CB -0.026 30.305 30.300 0.052 0.000 0.985 327 R HN 0.209 nan 8.270 nan 0.000 0.489 328 Y N 1.159 121.499 120.300 0.067 0.000 2.053 328 Y HA -0.324 4.226 4.550 0.000 0.000 0.277 328 Y C 2.116 178.064 175.900 0.079 0.000 1.159 328 Y CA 2.000 60.139 58.100 0.066 0.000 1.125 328 Y CB -0.343 38.202 38.460 0.141 0.000 0.969 328 Y HN -0.069 nan 8.280 nan 0.000 0.492 329 S N 0.453 116.142 115.700 -0.017 0.000 2.353 329 S HA -0.232 4.238 4.470 0.000 0.000 0.222 329 S C 2.296 176.829 174.600 -0.111 0.000 1.035 329 S CA 1.303 59.432 58.200 -0.118 0.000 1.025 329 S CB -1.047 62.195 63.200 0.069 0.000 0.902 329 S HN 0.669 nan 8.310 nan 0.000 0.440 330 A N 1.265 124.067 122.820 -0.031 0.000 1.940 330 A HA -0.091 4.229 4.320 0.000 0.000 0.219 330 A C 2.084 179.638 177.584 -0.049 0.000 1.176 330 A CA 1.341 53.368 52.037 -0.017 0.000 0.631 330 A CB -0.741 18.265 19.000 0.010 0.000 0.814 330 A HN 0.498 nan 8.150 nan 0.000 0.446 331 I N -0.878 119.642 120.570 -0.082 0.000 2.163 331 I HA -0.293 3.877 4.170 0.000 0.000 0.240 331 I C 2.554 178.585 176.117 -0.145 0.000 1.081 331 I CA 1.165 62.410 61.300 -0.091 0.000 1.353 331 I CB -0.551 37.401 38.000 -0.081 0.000 1.054 331 I HN 0.375 nan 8.210 nan 0.000 0.407 332 C N 0.795 119.938 119.300 -0.262 0.000 2.432 332 C HA -0.149 4.312 4.460 0.000 0.000 0.277 332 C C 2.768 177.637 174.990 -0.200 0.000 1.249 332 C CA 0.614 59.462 59.018 -0.282 0.000 1.725 332 C CB -1.048 26.416 27.740 -0.459 0.000 2.028 332 C HN 0.446 nan 8.230 nan 0.000 0.477 333 L N 0.200 121.327 121.223 -0.160 0.000 2.079 333 L HA -0.195 4.145 4.340 0.000 0.000 0.210 333 L C 2.895 179.766 176.870 0.002 0.000 1.081 333 L CA 1.529 56.304 54.840 -0.107 0.000 0.752 333 L CB -0.649 41.409 42.059 -0.001 0.000 0.896 333 L HN 0.366 nan 8.230 nan 0.000 0.433 334 R N -0.465 120.045 120.500 0.015 0.000 2.105 334 R HA -0.193 4.147 4.340 0.000 0.000 0.239 334 R C 2.430 178.748 176.300 0.030 0.000 1.135 334 R CA 1.480 57.611 56.100 0.052 0.000 0.967 334 R CB -0.256 30.053 30.300 0.015 0.000 0.861 334 R HN 0.307 nan 8.270 nan 0.000 0.442 335 R N 0.652 121.126 120.500 -0.042 0.000 2.093 335 R HA 0.004 4.344 4.340 0.000 0.000 0.224 335 R C 2.156 178.397 176.300 -0.098 0.000 1.101 335 R CA 0.823 56.888 56.100 -0.058 0.000 0.979 335 R CB -0.047 30.194 30.300 -0.098 0.000 0.877 335 R HN 0.118 nan 8.270 nan 0.000 0.441 336 I N -0.574 119.874 120.570 -0.204 0.000 2.179 336 I HA -0.298 3.872 4.170 0.000 0.000 0.242 336 I C 1.766 177.713 176.117 -0.284 0.000 1.088 336 I CA 1.545 62.622 61.300 -0.371 0.000 1.357 336 I CB -0.287 37.370 38.000 -0.571 0.000 1.051 336 I HN 0.318 nan 8.210 nan 0.000 0.409 337 W N 1.298 122.526 121.300 -0.119 0.000 2.363 337 W HA -0.169 4.491 4.660 0.000 0.000 0.296 337 W C 2.615 179.118 176.519 -0.027 0.000 1.212 337 W CA 0.776 58.066 57.345 -0.093 0.000 1.260 337 W CB -0.089 29.294 29.460 -0.128 0.000 1.131 337 W HN -0.046 nan 8.180 nan 0.000 0.530 338 K N -0.216 120.307 120.400 0.205 0.000 2.148 338 K HA -0.109 4.211 4.320 0.000 0.000 0.204 338 K C 2.181 178.889 176.600 0.180 0.000 1.050 338 K CA 1.263 57.648 56.287 0.163 0.000 0.942 338 K CB -0.420 32.134 32.500 0.090 0.000 0.724 338 K HN 0.107 nan 8.250 nan 0.000 0.446 339 A N 1.530 124.416 122.820 0.110 0.000 1.929 339 A HA -0.140 4.180 4.320 0.000 0.000 0.216 339 A C 1.882 179.565 177.584 0.165 0.000 1.176 339 A CA 1.187 53.299 52.037 0.125 0.000 0.628 339 A CB -0.143 18.859 19.000 0.003 0.000 0.816 339 A HN 0.146 nan 8.150 nan 0.000 0.444 340 E N -0.277 119.998 120.200 0.125 0.000 2.072 340 E HA -0.174 4.176 4.350 0.000 0.000 0.191 340 E C 2.198 179.005 176.600 0.344 0.000 0.985 340 E CA 0.876 57.384 56.400 0.179 0.000 0.801 340 E CB -0.348 29.429 29.700 0.129 0.000 0.750 340 E HN 0.632 nan 8.360 nan 0.000 0.452 341 R N 0.110 120.839 120.500 0.381 0.000 2.073 341 R HA -0.154 4.186 4.340 0.000 0.000 0.234 341 R C 2.323 178.953 176.300 0.550 0.000 1.134 341 R CA 1.253 57.636 56.100 0.472 0.000 0.952 341 R CB -0.421 30.089 30.300 0.349 0.000 0.850 341 R HN 0.124 nan 8.270 nan 0.000 0.433 342 F N 1.349 121.455 119.950 0.261 0.000 2.171 342 F HA -0.113 4.414 4.527 0.000 0.000 0.300 342 F C 2.229 178.158 175.800 0.216 0.000 1.090 342 F CA 1.676 59.804 58.000 0.214 0.000 1.293 342 F CB -0.363 38.705 39.000 0.114 0.000 1.013 342 F HN -0.030 nan 8.300 nan 0.000 0.486 343 S N -0.392 115.327 115.700 0.031 0.000 2.368 343 S HA -0.226 4.244 4.470 0.000 0.000 0.224 343 S C 1.601 176.124 174.600 -0.129 0.000 1.029 343 S CA 1.206 59.325 58.200 -0.135 0.000 0.988 343 S CB -0.964 62.229 63.200 -0.012 0.000 0.838 343 S HN 0.740 nan 8.310 nan 0.000 0.462 344 W N 1.216 122.535 121.300 0.032 0.000 2.358 344 W HA -0.149 4.511 4.660 0.000 0.000 0.303 344 W C 1.922 178.477 176.519 0.060 0.000 1.208 344 W CA 1.024 58.433 57.345 0.106 0.000 1.274 344 W CB -0.746 28.836 29.460 0.203 0.000 1.138 344 W HN 0.405 nan 8.180 nan 0.000 0.515 345 W N 0.992 121.771 121.300 -0.868 0.000 2.355 345 W HA -0.207 4.453 4.660 0.000 0.000 0.309 345 W C 2.478 178.498 176.519 -0.832 0.000 1.206 345 W CA 2.940 59.574 57.345 -1.186 0.000 1.284 345 W CB -0.671 28.470 29.460 -0.533 0.000 1.145 345 W HN -0.171 nan 8.180 nan 0.000 0.502 346 M N -0.250 118.928 119.600 -0.703 0.000 2.117 346 M HA -0.209 4.271 4.480 0.000 0.000 0.262 346 M C 1.899 177.822 176.300 -0.629 0.000 1.065 346 M CA 2.248 57.084 55.300 -0.774 0.000 1.114 346 M CB -1.208 31.010 32.600 -0.637 0.000 1.361 346 M HN -0.074 nan 8.290 nan 0.000 0.408 347 T N 0.675 114.921 114.554 -0.513 0.000 2.708 347 T HA -0.124 4.226 4.350 0.000 0.000 0.266 347 T C 1.923 176.539 174.700 -0.141 0.000 1.037 347 T CA 1.985 63.881 62.100 -0.341 0.000 1.146 347 T CB -0.378 68.160 68.868 -0.551 0.000 0.865 347 T HN 0.583 nan 8.240 nan 0.000 0.435 348 S N 1.730 117.188 115.700 -0.403 0.000 2.402 348 S HA -0.083 4.387 4.470 0.000 0.000 0.229 348 S C 2.217 176.648 174.600 -0.282 0.000 1.021 348 S CA 1.169 59.217 58.200 -0.252 0.000 0.974 348 S CB -0.756 62.074 63.200 -0.617 0.000 0.800 348 S HN 0.498 nan 8.310 nan 0.000 0.484 349 V N -1.321 118.237 119.914 -0.592 0.000 3.235 349 V HA 0.367 4.487 4.120 0.000 0.000 0.259 349 V C 1.871 177.780 176.094 -0.309 0.000 1.133 349 V CA 0.597 62.579 62.300 -0.530 0.000 1.128 349 V CB -0.768 30.505 31.823 -0.915 0.000 0.757 349 V HN 0.480 nan 8.190 nan 0.000 0.469 350 L N -0.848 120.231 121.223 -0.241 0.000 2.515 350 L HA 0.390 4.730 4.340 0.000 0.000 0.223 350 L C 0.844 177.615 176.870 -0.165 0.000 1.079 350 L CA 0.127 54.870 54.840 -0.161 0.000 0.857 350 L CB -0.147 41.770 42.059 -0.236 0.000 1.050 350 L HN 0.382 nan 8.230 nan 0.000 0.476 351 H N -0.414 118.568 119.070 -0.147 0.000 2.496 351 H HA 0.364 4.920 4.556 0.000 0.000 0.342 351 H C -0.170 175.125 175.328 -0.055 0.000 1.170 351 H CA -0.667 55.217 56.048 -0.273 0.000 1.274 351 H CB 0.913 30.138 29.762 -0.894 0.000 1.538 351 H HN -0.131 nan 8.280 nan 0.000 0.542 352 R N 2.295 122.773 120.500 -0.037 0.000 2.202 352 R HA 0.240 4.580 4.340 0.000 0.000 0.334 352 R C -1.362 175.014 176.300 0.128 0.000 1.036 352 R CA -0.406 55.761 56.100 0.111 0.000 0.878 352 R CB 0.018 30.359 30.300 0.067 0.000 1.067 352 R HN 0.336 nan 8.270 nan 0.000 0.457 353 F N 5.782 125.857 119.950 0.208 0.000 2.399 353 F HA 0.402 4.929 4.527 0.000 0.000 0.334 353 F C -1.403 174.520 175.800 0.206 0.000 1.097 353 F CA -2.466 55.710 58.000 0.294 0.000 1.076 353 F CB 1.124 40.285 39.000 0.270 0.000 1.162 353 F HN 0.475 nan 8.300 nan 0.000 0.495 354 P HA 0.022 nan 4.420 nan 0.000 0.271 354 P C -0.551 176.872 177.300 0.205 0.000 1.218 354 P CA 0.055 63.292 63.100 0.229 0.000 0.780 354 P CB 0.655 32.468 31.700 0.188 0.000 0.901 355 D N -1.875 118.617 120.400 0.154 0.000 2.772 355 D HA -0.136 4.504 4.640 0.000 0.000 0.233 355 D C 0.050 176.429 176.300 0.132 0.000 1.143 355 D CA 1.143 55.218 54.000 0.125 0.000 0.700 355 D CB -2.025 38.839 40.800 0.107 0.000 1.076 355 D HN 0.404 nan 8.370 nan 0.000 0.430 356 T N 0.685 115.330 114.554 0.152 0.000 2.806 356 T HA 0.328 4.678 4.350 0.000 0.000 0.290 356 T C 0.136 174.906 174.700 0.117 0.000 0.966 356 T CA -0.707 61.479 62.100 0.143 0.000 1.060 356 T CB 1.183 70.157 68.868 0.175 0.000 0.927 356 T HN 0.186 nan 8.240 nan 0.000 0.485 357 D N 3.553 124.021 120.400 0.113 0.000 2.411 357 D HA 0.401 5.041 4.640 0.000 0.000 0.251 357 D C 1.477 177.850 176.300 0.121 0.000 1.201 357 D CA -0.218 53.848 54.000 0.111 0.000 0.996 357 D CB 0.313 41.179 40.800 0.111 0.000 1.101 357 D HN 0.462 nan 8.370 nan 0.000 0.504 358 A N 0.055 122.946 122.820 0.118 0.000 1.908 358 A HA -0.171 4.149 4.320 0.000 0.000 0.218 358 A C 2.015 179.672 177.584 0.121 0.000 1.181 358 A CA 1.439 53.539 52.037 0.106 0.000 0.627 358 A CB -1.220 17.840 19.000 0.100 0.000 0.818 358 A HN 0.604 nan 8.150 nan 0.000 0.445 359 F N 1.167 121.136 119.950 0.031 0.000 2.102 359 F HA -0.161 4.366 4.527 0.000 0.000 0.298 359 F C 2.645 178.463 175.800 0.030 0.000 1.105 359 F CA 1.934 59.951 58.000 0.029 0.000 1.239 359 F CB -0.213 38.802 39.000 0.025 0.000 0.991 359 F HN 0.209 nan 8.300 nan 0.000 0.474 360 S N 0.068 115.891 115.700 0.205 0.000 2.370 360 S HA -0.269 4.201 4.470 0.000 0.000 0.226 360 S C 1.996 176.600 174.600 0.007 0.000 1.033 360 S CA 1.314 59.577 58.200 0.104 0.000 1.011 360 S CB -0.576 62.693 63.200 0.115 0.000 0.852 360 S HN 0.501 nan 8.310 nan 0.000 0.457 361 Q N 1.238 121.053 119.800 0.024 0.000 2.084 361 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 361 Q C 2.108 178.084 176.000 -0.040 0.000 0.978 361 Q CA 1.298 57.108 55.803 0.011 0.000 0.844 361 Q CB -0.206 28.552 28.738 0.033 0.000 0.898 361 Q HN 0.291 nan 8.270 nan 0.000 0.426 362 R N 0.216 120.660 120.500 -0.095 0.000 2.092 362 R HA -0.026 4.314 4.340 0.000 0.000 0.231 362 R C 2.361 178.550 176.300 -0.185 0.000 1.119 362 R CA 0.640 56.656 56.100 -0.140 0.000 0.970 362 R CB -0.538 29.643 30.300 -0.198 0.000 0.864 362 R HN 0.345 nan 8.270 nan 0.000 0.440 363 I N 1.129 121.534 120.570 -0.276 0.000 2.226 363 I HA -0.271 3.899 4.170 0.000 0.000 0.245 363 I C 2.527 178.591 176.117 -0.088 0.000 1.100 363 I CA 1.236 62.407 61.300 -0.215 0.000 1.374 363 I CB -0.995 36.887 38.000 -0.198 0.000 1.057 363 I HN 0.290 nan 8.210 nan 0.000 0.413 364 Q N 0.365 120.118 119.800 -0.078 0.000 2.050 364 Q HA -0.237 4.103 4.340 0.000 0.000 0.202 364 Q C 2.185 178.130 176.000 -0.093 0.000 0.980 364 Q CA 1.489 57.243 55.803 -0.081 0.000 0.840 364 Q CB 0.116 28.816 28.738 -0.064 0.000 0.898 364 Q HN 0.447 nan 8.270 nan 0.000 0.424 365 Q N -0.445 119.320 119.800 -0.059 0.000 2.124 365 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 365 Q C 2.028 178.012 176.000 -0.027 0.000 0.977 365 Q CA 1.831 57.615 55.803 -0.032 0.000 0.850 365 Q CB -0.377 28.389 28.738 0.047 0.000 0.901 365 Q HN 0.413 nan 8.270 nan 0.000 0.429 366 T N 1.369 115.919 114.554 -0.006 0.000 2.904 366 T HA -0.083 4.267 4.350 0.000 0.000 0.267 366 T C 1.595 176.361 174.700 0.110 0.000 1.059 366 T CA 0.741 62.868 62.100 0.045 0.000 1.137 366 T CB 0.057 68.931 68.868 0.009 0.000 0.879 366 T HN 0.223 nan 8.240 nan 0.000 0.467 367 E N 1.157 121.419 120.200 0.102 0.000 2.058 367 E HA -0.059 4.291 4.350 0.000 0.000 0.194 367 E C 2.292 179.063 176.600 0.286 0.000 0.997 367 E CA 0.891 57.461 56.400 0.284 0.000 0.801 367 E CB -0.360 29.439 29.700 0.165 0.000 0.746 367 E HN 0.463 nan 8.360 nan 0.000 0.450 368 L N 0.615 121.791 121.223 -0.079 0.000 2.017 368 L HA -0.201 4.139 4.340 0.000 0.000 0.208 368 L C 2.620 179.351 176.870 -0.231 0.000 1.073 368 L CA 1.212 55.835 54.840 -0.362 0.000 0.745 368 L CB -0.356 41.027 42.059 -1.127 0.000 0.894 368 L HN 0.081 nan 8.230 nan 0.000 0.432 369 E N -0.238 119.911 120.200 -0.085 0.000 2.072 369 E HA -0.266 4.084 4.350 0.000 0.000 0.191 369 E C 2.019 178.704 176.600 0.142 0.000 0.985 369 E CA 1.443 57.947 56.400 0.174 0.000 0.801 369 E CB -0.356 29.488 29.700 0.240 0.000 0.750 369 E HN 0.462 nan 8.360 nan 0.000 0.452 370 Y N -0.662 119.675 120.300 0.063 0.000 2.133 370 Y HA -0.248 4.302 4.550 0.000 0.000 0.287 370 Y C 1.812 177.679 175.900 -0.054 0.000 1.134 370 Y CA 1.941 60.031 58.100 -0.017 0.000 1.133 370 Y CB -0.477 37.930 38.460 -0.088 0.000 0.987 370 Y HN 0.072 nan 8.280 nan 0.000 0.502 371 Y N 0.184 120.405 120.300 -0.131 0.000 2.224 371 Y HA -0.204 4.346 4.550 0.000 0.000 0.289 371 Y C 2.212 178.031 175.900 -0.135 0.000 1.146 371 Y CA 1.763 59.760 58.100 -0.172 0.000 1.182 371 Y CB -0.364 38.199 38.460 0.173 0.000 0.983 371 Y HN 0.144 nan 8.280 nan 0.000 0.524 372 L N -1.681 119.602 121.223 0.100 0.000 2.418 372 L HA 0.026 4.366 4.340 0.000 0.000 0.218 372 L C 2.187 179.078 176.870 0.034 0.000 1.125 372 L CA 0.911 55.811 54.840 0.099 0.000 0.835 372 L CB -0.373 41.799 42.059 0.188 0.000 0.953 372 L HN 0.215 nan 8.230 nan 0.000 0.454 373 G N -1.565 107.215 108.800 -0.034 0.000 3.126 373 G HA2 0.029 3.989 3.960 0.000 0.000 0.224 373 G HA3 0.029 3.989 3.960 0.000 0.000 0.224 373 G C 0.340 175.162 174.900 -0.130 0.000 1.142 373 G CA 0.089 45.163 45.100 -0.043 0.000 0.759 373 G HN 0.167 nan 8.290 nan 0.000 0.550 374 S N -0.399 115.146 115.700 -0.259 0.000 2.500 374 S HA 0.392 4.862 4.470 0.000 0.000 0.301 374 S C 0.905 175.395 174.600 -0.183 0.000 1.092 374 S CA -0.533 57.493 58.200 -0.290 0.000 1.030 374 S CB 1.599 64.415 63.200 -0.640 0.000 1.031 374 S HN 0.057 nan 8.310 nan 0.000 0.483 375 E N 3.193 123.330 120.200 -0.105 0.000 2.077 375 E HA -0.087 4.263 4.350 0.000 0.000 0.193 375 E C 2.162 178.727 176.600 -0.059 0.000 0.989 375 E CA 1.503 57.867 56.400 -0.060 0.000 0.800 375 E CB -0.576 29.104 29.700 -0.034 0.000 0.746 375 E HN 0.755 nan 8.360 nan 0.000 0.452 376 A N 1.091 123.868 122.820 -0.071 0.000 1.877 376 A HA -0.069 4.251 4.320 0.000 0.000 0.216 376 A C 2.505 180.057 177.584 -0.052 0.000 1.186 376 A CA 1.943 53.954 52.037 -0.043 0.000 0.620 376 A CB -1.089 17.901 19.000 -0.016 0.000 0.822 376 A HN 0.336 nan 8.150 nan 0.000 0.443 377 G N -0.180 108.516 108.800 -0.173 0.000 2.421 377 G HA2 -0.176 3.784 3.960 0.000 0.000 0.216 377 G HA3 -0.176 3.784 3.960 0.000 0.000 0.216 377 G C 1.558 176.497 174.900 0.064 0.000 1.171 377 G CA 1.036 46.056 45.100 -0.133 0.000 0.775 377 G HN 0.422 nan 8.290 nan 0.000 0.543 378 L N 0.658 121.874 121.223 -0.012 0.000 2.083 378 L HA -0.085 4.255 4.340 0.000 0.000 0.209 378 L C 3.388 180.273 176.870 0.024 0.000 1.083 378 L CA 0.980 55.837 54.840 0.028 0.000 0.752 378 L CB -0.316 41.746 42.059 0.004 0.000 0.899 378 L HN 0.324 nan 8.230 nan 0.000 0.433 379 A N 0.087 122.910 122.820 0.005 0.000 1.898 379 A HA -0.213 4.107 4.320 0.000 0.000 0.216 379 A C 2.459 180.033 177.584 -0.016 0.000 1.181 379 A CA 2.119 54.154 52.037 -0.003 0.000 0.620 379 A CB -0.979 18.017 19.000 -0.008 0.000 0.819 379 A HN 0.519 nan 8.150 nan 0.000 0.442 380 T N -1.125 113.426 114.554 -0.005 0.000 2.759 380 T HA -0.131 4.219 4.350 0.000 0.000 0.269 380 T C 1.823 176.449 174.700 -0.123 0.000 1.042 380 T CA 1.594 63.663 62.100 -0.051 0.000 1.140 380 T CB -0.633 68.233 68.868 -0.004 0.000 0.864 380 T HN 0.366 nan 8.240 nan 0.000 0.455 381 I N 1.858 122.398 120.570 -0.051 0.000 2.163 381 I HA -0.041 4.129 4.170 0.000 0.000 0.240 381 I C 3.290 179.404 176.117 -0.006 0.000 1.081 381 I CA 1.109 62.422 61.300 0.023 0.000 1.353 381 I CB -0.780 37.305 38.000 0.143 0.000 1.054 381 I HN 0.347 nan 8.210 nan 0.000 0.407 382 A N 1.591 124.419 122.820 0.012 0.000 1.865 382 A HA -0.276 4.044 4.320 0.000 0.000 0.217 382 A C 2.266 179.847 177.584 -0.006 0.000 1.191 382 A CA 2.236 54.294 52.037 0.035 0.000 0.623 382 A CB -0.933 18.084 19.000 0.028 0.000 0.826 382 A HN 0.654 nan 8.150 nan 0.000 0.444 383 E N -0.563 119.599 120.200 -0.064 0.000 2.110 383 E HA -0.223 4.127 4.350 0.000 0.000 0.193 383 E C 1.659 178.154 176.600 -0.175 0.000 0.988 383 E CA 1.336 57.684 56.400 -0.087 0.000 0.804 383 E CB -0.465 29.188 29.700 -0.079 0.000 0.745 383 E HN 0.595 nan 8.360 nan 0.000 0.458 384 N N -0.127 118.357 118.700 -0.360 0.000 2.171 384 N HA -0.140 4.601 4.740 0.000 0.000 0.184 384 N C 1.699 176.846 175.510 -0.605 0.000 1.021 384 N CA 1.135 53.760 53.050 -0.708 0.000 0.854 384 N CB -0.322 37.216 38.487 -1.582 0.000 0.994 384 N HN 0.241 nan 8.380 nan 0.000 0.426 385 Y N 2.247 122.260 120.300 -0.479 0.000 2.145 385 Y HA -0.181 4.369 4.550 0.000 0.000 0.286 385 Y C 2.378 178.281 175.900 0.004 0.000 1.145 385 Y CA 1.319 59.383 58.100 -0.059 0.000 1.148 385 Y CB -0.268 38.253 38.460 0.102 0.000 0.981 385 Y HN -0.095 nan 8.280 nan 0.000 0.507 386 V N -2.064 117.903 119.914 0.090 0.000 2.970 386 V HA 0.309 4.429 4.120 0.000 0.000 0.260 386 V C 0.898 176.977 176.094 -0.026 0.000 1.100 386 V CA 0.627 62.956 62.300 0.048 0.000 1.122 386 V CB -1.225 30.638 31.823 0.066 0.000 0.721 386 V HN 0.639 nan 8.190 nan 0.000 0.483 387 G N 0.285 109.047 108.800 -0.064 0.000 3.225 387 G HA2 0.013 3.973 3.960 0.000 0.000 0.686 387 G HA3 0.013 3.973 3.960 0.000 0.000 0.686 387 G C -1.014 173.871 174.900 -0.026 0.000 1.105 387 G CA -0.516 44.560 45.100 -0.041 0.000 0.831 387 G HN 0.369 nan 8.290 nan 0.000 0.578 388 L N 3.873 125.087 121.223 -0.015 0.000 2.473 388 L HA 0.462 4.802 4.340 0.000 0.000 0.268 388 L C -0.848 176.058 176.870 0.060 0.000 1.215 388 L CA -1.220 53.622 54.840 0.002 0.000 0.823 388 L CB -0.188 41.870 42.059 -0.001 0.000 1.099 388 L HN 0.560 nan 8.230 nan 0.000 0.483 389 P HA -0.020 nan 4.420 nan 0.000 0.268 389 P C -0.866 176.547 177.300 0.188 0.000 1.205 389 P CA -0.094 63.041 63.100 0.058 0.000 0.771 389 P CB 0.130 31.844 31.700 0.023 0.000 0.858 390 Y N 0.403 120.702 120.300 -0.001 0.000 2.526 390 Y HA -0.024 4.526 4.550 0.000 0.000 0.330 390 Y C 1.617 177.518 175.900 0.002 0.000 1.156 390 Y CA -0.575 57.527 58.100 0.003 0.000 1.419 390 Y CB 0.557 39.027 38.460 0.017 0.000 1.250 390 Y HN 0.451 nan 8.280 nan 0.000 0.540 391 E N 4.110 124.385 120.200 0.125 0.000 2.324 391 E HA -0.034 4.316 4.350 0.000 0.000 0.271 391 E C -0.562 176.075 176.600 0.063 0.000 1.028 391 E CA -0.685 55.754 56.400 0.065 0.000 0.890 391 E CB 0.561 30.274 29.700 0.021 0.000 1.004 391 E HN 0.502 nan 8.360 nan 0.000 0.431 392 E N 3.742 123.975 120.200 0.054 0.000 2.373 392 E HA 0.083 4.434 4.350 0.000 0.000 0.267 392 E C 0.311 176.925 176.600 0.023 0.000 1.032 392 E CA -0.076 56.350 56.400 0.043 0.000 0.889 392 E CB 0.672 30.392 29.700 0.033 0.000 0.984 392 E HN 0.523 nan 8.360 nan 0.000 0.425 393 I N 2.679 123.258 120.570 0.016 0.000 2.872 393 I HA -0.148 4.022 4.170 0.000 0.000 0.291 393 I C 0.914 177.032 176.117 0.002 0.000 1.216 393 I CA 0.868 62.170 61.300 0.004 0.000 1.424 393 I CB 0.021 38.015 38.000 -0.009 0.000 1.351 393 I HN 0.560 nan 8.210 nan 0.000 0.592 394 E N 0.000 120.201 120.200 0.002 0.000 2.725 394 E HA 0.000 4.350 4.350 0.000 0.000 0.291 394 E CA 0.000 56.401 56.400 0.003 0.000 0.976 394 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 394 E HN 0.000 nan 8.360 nan 0.000 0.440