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 2z95_1_D DATA FIRST_RESID 3 DATA SEQUENCE GKRALITGIR GQDGAYLAKL LLEKGYEVYG ADXXXGEFAS WRLKELGIEN DATA SEQUENCE DVKIIHMDLL EFSNIIRTIE KVQPDEVYNL AAQSFVGVSF EQPILTAEVD DATA SEQUENCE AIGVLRILEA LRTVKPDTKF YQASTSEMFG KVQEIPQTEK TPFYPRSPYA DATA SEQUENCE VAKLFGHWIT VNYREAYNMF ACSGILFNHE SPLRGIEFVT RKITYSLARI DATA SEQUENCE KYGLQDKLVL GNLNAKRDWG YAPEYVEAMW LMMQQPEPDD YVIATGETHT DATA SEQUENCE VREFVEKAAK IAGFDIEWVG EGINEKGIDR NTGKVIVEVS EEFFRPAEVD DATA SEQUENCE ILVGNPEKAM KKLGWKPRTT FDELVEIMME ADLKR 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 3 G C 0.000 174.857 174.900 -0.072 0.000 0.946 3 G CA 0.000 45.066 45.100 -0.057 0.000 0.502 4 K N 0.277 120.562 120.400 -0.193 0.000 2.485 4 K HA 0.192 4.512 4.320 -0.001 0.000 0.277 4 K C 0.372 176.987 176.600 0.024 0.000 0.990 4 K CA 0.286 56.440 56.287 -0.222 0.000 0.994 4 K CB 0.750 32.785 32.500 -0.775 0.000 0.906 4 K HN 0.490 nan 8.250 nan 0.000 0.488 5 R N 1.584 122.183 120.500 0.165 0.000 2.439 5 R HA 0.453 4.792 4.340 -0.001 0.000 0.310 5 R C -1.611 174.886 176.300 0.328 0.000 0.955 5 R CA -0.422 55.837 56.100 0.265 0.000 0.853 5 R CB 1.470 31.865 30.300 0.158 0.000 1.171 5 R HN 0.671 nan 8.270 nan 0.000 0.449 6 A N 4.354 127.406 122.820 0.387 0.000 2.350 6 A HA 0.555 4.875 4.320 -0.001 0.000 0.324 6 A C -1.632 176.118 177.584 0.276 0.000 1.118 6 A CA -0.729 51.504 52.037 0.327 0.000 0.783 6 A CB 1.510 20.677 19.000 0.277 0.000 1.236 6 A HN 0.578 nan 8.150 nan 0.000 0.457 7 L N 3.348 124.718 121.223 0.245 0.000 2.319 7 L HA 0.677 5.016 4.340 -0.001 0.000 0.281 7 L C -1.074 175.934 176.870 0.229 0.000 1.005 7 L CA -0.244 54.725 54.840 0.214 0.000 0.828 7 L CB 0.659 42.803 42.059 0.141 0.000 1.227 7 L HN 0.565 nan 8.230 nan 0.000 0.415 8 I N 4.065 124.747 120.570 0.187 0.000 2.378 8 I HA 0.430 4.599 4.170 -0.001 0.000 0.291 8 I C 0.207 176.398 176.117 0.123 0.000 0.992 8 I CA -0.627 60.771 61.300 0.163 0.000 1.154 8 I CB 2.022 40.066 38.000 0.075 0.000 1.315 8 I HN 0.650 nan 8.210 nan 0.000 0.448 9 T N 0.890 115.524 114.554 0.133 0.000 2.907 9 T HA 0.563 4.913 4.350 -0.001 0.000 0.284 9 T C 0.892 175.640 174.700 0.080 0.000 1.004 9 T CA -0.015 62.149 62.100 0.106 0.000 1.063 9 T CB 1.614 70.555 68.868 0.122 0.000 0.992 9 T HN 1.103 nan 8.240 nan 0.000 0.483 10 G N 1.432 110.267 108.800 0.058 0.000 2.182 10 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.248 10 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.248 10 G C 0.525 175.428 174.900 0.004 0.000 1.042 10 G CA 0.200 45.323 45.100 0.037 0.000 0.775 10 G HN 0.964 nan 8.290 nan 0.000 0.501 11 I N -0.051 120.517 120.570 -0.003 0.000 2.236 11 I HA -0.127 4.043 4.170 -0.001 0.000 0.249 11 I C 2.414 178.477 176.117 -0.090 0.000 1.102 11 I CA 2.306 63.581 61.300 -0.041 0.000 1.365 11 I CB -0.067 37.912 38.000 -0.035 0.000 1.051 11 I HN 0.389 nan 8.210 nan 0.000 0.420 12 R N 0.148 120.602 120.500 -0.077 0.000 2.310 12 R HA 0.189 4.528 4.340 -0.001 0.000 0.202 12 R C 1.250 177.460 176.300 -0.150 0.000 0.933 12 R CA 0.371 56.395 56.100 -0.125 0.000 1.054 12 R CB -0.257 30.004 30.300 -0.064 0.000 0.985 12 R HN 0.472 nan 8.270 nan 0.000 0.489 13 G N 0.036 108.781 108.800 -0.092 0.000 2.611 13 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.273 13 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.273 13 G C 0.235 175.044 174.900 -0.152 0.000 1.305 13 G CA -0.425 44.633 45.100 -0.070 0.000 1.010 13 G HN 0.141 nan 8.290 nan 0.000 0.509 14 Q N -1.020 118.717 119.800 -0.104 0.000 1.942 14 Q HA -0.143 4.197 4.340 -0.001 0.000 0.203 14 Q C 1.886 177.817 176.000 -0.115 0.000 0.987 14 Q CA 1.876 57.586 55.803 -0.154 0.000 0.844 14 Q CB -0.267 28.444 28.738 -0.047 0.000 0.911 14 Q HN 0.568 nan 8.270 nan 0.000 0.423 15 D N -0.334 120.081 120.400 0.025 0.000 2.182 15 D HA -0.135 4.505 4.640 -0.001 0.000 0.201 15 D C 1.718 178.018 176.300 -0.001 0.000 0.986 15 D CA 1.312 55.368 54.000 0.094 0.000 0.847 15 D CB -0.538 40.357 40.800 0.158 0.000 0.942 15 D HN 0.548 nan 8.370 nan 0.000 0.467 16 G N 0.868 109.640 108.800 -0.046 0.000 2.418 16 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.217 16 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.217 16 G C 1.738 176.557 174.900 -0.135 0.000 1.158 16 G CA 1.218 46.273 45.100 -0.074 0.000 0.771 16 G HN 0.410 nan 8.290 nan 0.000 0.545 17 A N 0.281 122.970 122.820 -0.218 0.000 1.841 17 A HA 0.037 4.357 4.320 -0.001 0.000 0.214 17 A C 2.238 179.680 177.584 -0.237 0.000 1.195 17 A CA 1.568 53.425 52.037 -0.300 0.000 0.611 17 A CB -0.751 17.951 19.000 -0.496 0.000 0.835 17 A HN 0.331 nan 8.150 nan 0.000 0.443 18 Y N -0.668 119.537 120.300 -0.157 0.000 2.165 18 Y HA -0.176 4.373 4.550 -0.001 0.000 0.286 18 Y C 2.244 178.036 175.900 -0.180 0.000 1.155 18 Y CA 1.271 59.277 58.100 -0.157 0.000 1.164 18 Y CB -0.832 37.536 38.460 -0.152 0.000 0.978 18 Y HN 0.318 nan 8.280 nan 0.000 0.513 19 L N -0.061 121.135 121.223 -0.045 0.000 2.131 19 L HA -0.128 4.211 4.340 -0.001 0.000 0.210 19 L C 2.337 179.069 176.870 -0.229 0.000 1.092 19 L CA 1.846 56.566 54.840 -0.200 0.000 0.759 19 L CB -0.932 40.947 42.059 -0.300 0.000 0.903 19 L HN 0.134 nan 8.230 nan 0.000 0.435 20 A N -0.591 122.128 122.820 -0.169 0.000 1.898 20 A HA -0.252 4.068 4.320 -0.001 0.000 0.216 20 A C 2.428 179.932 177.584 -0.133 0.000 1.181 20 A CA 1.901 53.847 52.037 -0.152 0.000 0.620 20 A CB -0.568 18.355 19.000 -0.129 0.000 0.819 20 A HN 0.497 nan 8.150 nan 0.000 0.442 21 K N -0.682 119.656 120.400 -0.103 0.000 1.985 21 K HA -0.165 4.154 4.320 -0.001 0.000 0.210 21 K C 1.956 178.494 176.600 -0.104 0.000 1.047 21 K CA 1.698 57.941 56.287 -0.073 0.000 0.932 21 K CB -0.387 32.108 32.500 -0.009 0.000 0.716 21 K HN 0.298 nan 8.250 nan 0.000 0.439 22 L N 1.660 122.801 121.223 -0.137 0.000 2.012 22 L HA -0.172 4.168 4.340 -0.001 0.000 0.210 22 L C 2.034 178.725 176.870 -0.299 0.000 1.073 22 L CA 1.664 56.374 54.840 -0.218 0.000 0.748 22 L CB -0.451 41.458 42.059 -0.250 0.000 0.891 22 L HN 0.291 nan 8.230 nan 0.000 0.431 23 L N -1.461 119.553 121.223 -0.348 0.000 2.141 23 L HA -0.219 4.120 4.340 -0.001 0.000 0.209 23 L C 2.537 179.351 176.870 -0.093 0.000 1.094 23 L CA 1.035 55.627 54.840 -0.414 0.000 0.763 23 L CB -0.531 41.159 42.059 -0.615 0.000 0.908 23 L HN 0.338 nan 8.230 nan 0.000 0.437 24 L N -0.361 120.813 121.223 -0.082 0.000 2.027 24 L HA -0.204 4.135 4.340 -0.001 0.000 0.206 24 L C 2.468 179.330 176.870 -0.014 0.000 1.074 24 L CA 1.280 56.111 54.840 -0.014 0.000 0.745 24 L CB -0.382 41.653 42.059 -0.040 0.000 0.898 24 L HN 0.257 nan 8.230 nan 0.000 0.433 25 E N 0.083 120.246 120.200 -0.061 0.000 2.209 25 E HA -0.221 4.129 4.350 -0.001 0.000 0.196 25 E C 1.336 177.900 176.600 -0.061 0.000 0.993 25 E CA 0.991 57.351 56.400 -0.066 0.000 0.819 25 E CB 0.096 29.738 29.700 -0.098 0.000 0.745 25 E HN 0.394 nan 8.360 nan 0.000 0.477 26 K N -0.589 119.782 120.400 -0.047 0.000 2.446 26 K HA 0.133 4.453 4.320 -0.001 0.000 0.203 26 K C 0.621 177.268 176.600 0.077 0.000 1.027 26 K CA 0.392 56.676 56.287 -0.004 0.000 1.166 26 K CB 0.929 33.398 32.500 -0.051 0.000 0.869 26 K HN 0.185 nan 8.250 nan 0.000 0.504 27 G N 1.124 109.962 108.800 0.063 0.000 2.153 27 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.252 27 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.252 27 G C -0.205 174.732 174.900 0.062 0.000 0.994 27 G CA 0.010 45.132 45.100 0.037 0.000 0.698 27 G HN 0.341 nan 8.290 nan 0.000 0.521 28 Y N 0.584 120.878 120.300 -0.010 0.000 2.314 28 Y HA 0.430 4.979 4.550 -0.001 0.000 0.334 28 Y C 1.196 177.114 175.900 0.029 0.000 1.266 28 Y CA -0.178 57.938 58.100 0.027 0.000 1.391 28 Y CB 0.654 39.135 38.460 0.035 0.000 1.306 28 Y HN 0.194 nan 8.280 nan 0.000 0.558 29 E N 1.682 122.033 120.200 0.250 0.000 2.130 29 E HA 0.309 4.659 4.350 -0.001 0.000 0.284 29 E C -1.257 175.481 176.600 0.231 0.000 1.018 29 E CA -0.499 56.011 56.400 0.183 0.000 0.817 29 E CB 1.241 31.073 29.700 0.221 0.000 1.078 29 E HN 0.245 nan 8.360 nan 0.000 0.396 30 V N 4.346 124.317 119.914 0.095 0.000 2.427 30 V HA 0.256 4.375 4.120 -0.001 0.000 0.286 30 V C -0.783 175.307 176.094 -0.006 0.000 1.034 30 V CA -0.630 61.721 62.300 0.084 0.000 0.893 30 V CB 0.367 32.188 31.823 -0.004 0.000 0.982 30 V HN 0.588 nan 8.190 nan 0.000 0.452 31 Y N 2.158 122.480 120.300 0.036 0.000 2.350 31 Y HA 0.720 5.270 4.550 -0.001 0.000 0.338 31 Y C 0.631 176.542 175.900 0.019 0.000 0.961 31 Y CA -0.386 57.728 58.100 0.024 0.000 1.100 31 Y CB 2.384 40.869 38.460 0.041 0.000 1.179 31 Y HN 0.755 nan 8.280 nan 0.000 0.454 32 G N 1.300 110.160 108.800 0.099 0.000 2.524 32 G HA2 0.734 4.694 3.960 -0.001 0.000 0.310 32 G HA3 0.734 4.694 3.960 -0.001 0.000 0.310 32 G C -1.645 173.279 174.900 0.041 0.000 1.279 32 G CA -0.879 44.256 45.100 0.058 0.000 0.974 32 G HN 0.756 nan 8.290 nan 0.000 0.484 33 A N 1.307 124.156 122.820 0.048 0.000 2.350 33 A HA 0.888 5.208 4.320 -0.001 0.000 0.324 33 A C -0.805 176.798 177.584 0.032 0.000 1.118 33 A CA -0.542 51.517 52.037 0.036 0.000 0.783 33 A CB 2.080 21.122 19.000 0.070 0.000 1.236 33 A HN 0.697 nan 8.150 nan 0.000 0.457 39 E N -0.485 119.695 120.200 -0.034 0.000 2.400 39 E HA 0.229 4.578 4.350 -0.001 0.000 0.195 39 E C 0.376 176.639 176.600 -0.561 0.000 1.012 39 E CA 0.456 56.678 56.400 -0.296 0.000 0.875 39 E CB 0.105 29.572 29.700 -0.388 0.000 0.859 39 E HN 0.368 nan 8.360 nan 0.000 0.498 40 F N -1.234 118.763 119.950 0.078 0.000 2.856 40 F HA 0.421 4.948 4.527 -0.001 0.000 0.338 40 F C 1.550 177.488 175.800 0.230 0.000 1.100 40 F CA 0.079 58.150 58.000 0.119 0.000 1.150 40 F CB 0.458 39.491 39.000 0.056 0.000 1.101 40 F HN 0.015 nan 8.300 nan 0.000 0.548 41 A N -0.305 122.689 122.820 0.291 0.000 1.917 41 A HA -0.173 4.147 4.320 -0.001 0.000 0.219 41 A C 2.040 179.742 177.584 0.198 0.000 1.182 41 A CA 2.125 54.323 52.037 0.268 0.000 0.633 41 A CB -0.844 18.244 19.000 0.146 0.000 0.819 41 A HN 0.194 nan 8.150 nan 0.000 0.448 42 S N 0.276 116.041 115.700 0.107 0.000 2.840 42 S HA 0.012 4.481 4.470 -0.001 0.000 0.235 42 S C 1.109 175.712 174.600 0.006 0.000 0.968 42 S CA 0.069 58.263 58.200 -0.010 0.000 1.026 42 S CB -0.665 62.519 63.200 -0.027 0.000 0.788 42 S HN 0.860 nan 8.310 nan 0.000 0.487 43 W N 2.049 123.369 121.300 0.033 0.000 2.374 43 W HA -0.083 4.576 4.660 -0.001 0.000 0.288 43 W C 1.188 177.702 176.519 -0.008 0.000 1.218 43 W CA 0.396 57.766 57.345 0.042 0.000 1.245 43 W CB -0.753 28.751 29.460 0.074 0.000 1.126 43 W HN 0.328 nan 8.180 nan 0.000 0.545 44 R N 0.784 120.668 120.500 -1.026 0.000 2.075 44 R HA -0.038 4.302 4.340 -0.001 0.000 0.232 44 R C 2.569 178.580 176.300 -0.482 0.000 1.126 44 R CA 1.617 57.104 56.100 -1.021 0.000 0.963 44 R CB -0.639 28.993 30.300 -1.114 0.000 0.858 44 R HN 0.255 nan 8.270 nan 0.000 0.435 45 L N 0.769 121.790 121.223 -0.336 0.000 2.093 45 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 45 L C 2.630 179.423 176.870 -0.130 0.000 1.085 45 L CA 1.312 56.028 54.840 -0.208 0.000 0.755 45 L CB -0.407 41.559 42.059 -0.154 0.000 0.904 45 L HN 0.190 nan 8.230 nan 0.000 0.435 46 K N 0.477 120.828 120.400 -0.082 0.000 2.025 46 K HA -0.186 4.134 4.320 -0.001 0.000 0.207 46 K C 1.963 178.559 176.600 -0.006 0.000 1.049 46 K CA 1.254 57.533 56.287 -0.012 0.000 0.933 46 K CB 0.038 32.574 32.500 0.059 0.000 0.714 46 K HN 0.239 nan 8.250 nan 0.000 0.438 47 E N 0.222 120.415 120.200 -0.013 0.000 2.209 47 E HA -0.166 4.184 4.350 -0.001 0.000 0.196 47 E C 1.393 177.979 176.600 -0.023 0.000 0.993 47 E CA 0.938 57.344 56.400 0.010 0.000 0.819 47 E CB 0.090 29.800 29.700 0.017 0.000 0.745 47 E HN 0.373 nan 8.360 nan 0.000 0.477 48 L N -0.520 120.657 121.223 -0.077 0.000 2.667 48 L HA 0.225 4.565 4.340 -0.001 0.000 0.232 48 L C 0.970 177.816 176.870 -0.040 0.000 1.138 48 L CA -0.038 54.769 54.840 -0.054 0.000 0.921 48 L CB 0.345 42.343 42.059 -0.102 0.000 1.180 48 L HN 0.075 nan 8.230 nan 0.000 0.487 49 G N 2.351 111.130 108.800 -0.035 0.000 2.395 49 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.300 49 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.300 49 G C 0.667 175.544 174.900 -0.038 0.000 0.998 49 G CA 0.988 46.072 45.100 -0.027 0.000 1.046 49 G HN 0.702 nan 8.290 nan 0.000 0.513 50 I N -4.278 116.258 120.570 -0.058 0.000 4.338 50 I HA 0.417 4.586 4.170 -0.001 0.000 0.329 50 I C 1.472 177.547 176.117 -0.070 0.000 1.378 50 I CA 0.488 61.750 61.300 -0.063 0.000 1.170 50 I CB 0.231 38.187 38.000 -0.075 0.000 1.206 50 I HN 0.186 nan 8.210 nan 0.000 0.432 51 E N 2.466 122.625 120.200 -0.069 0.000 2.253 51 E HA -0.256 4.094 4.350 -0.001 0.000 0.202 51 E C 1.053 177.614 176.600 -0.065 0.000 1.014 51 E CA 1.939 58.298 56.400 -0.068 0.000 0.823 51 E CB 0.052 29.721 29.700 -0.052 0.000 0.736 51 E HN 0.602 nan 8.360 nan 0.000 0.478 52 N N 0.017 118.684 118.700 -0.056 0.000 2.236 52 N HA -0.007 4.733 4.740 -0.001 0.000 0.196 52 N C 0.020 175.491 175.510 -0.065 0.000 1.114 52 N CA 0.281 53.298 53.050 -0.056 0.000 0.859 52 N CB 0.621 39.083 38.487 -0.041 0.000 0.982 52 N HN 0.189 nan 8.380 nan 0.000 0.493 53 D N 0.246 120.604 120.400 -0.070 0.000 2.398 53 D HA 0.101 4.741 4.640 -0.001 0.000 0.210 53 D C 0.015 176.254 176.300 -0.102 0.000 1.094 53 D CA 0.249 54.204 54.000 -0.074 0.000 0.839 53 D CB 1.647 42.413 40.800 -0.057 0.000 0.963 53 D HN -0.086 nan 8.370 nan 0.000 0.506 54 V N 1.828 121.673 119.914 -0.114 0.000 2.370 54 V HA 0.185 4.305 4.120 -0.001 0.000 0.283 54 V C 0.211 176.195 176.094 -0.183 0.000 1.023 54 V CA -0.781 61.433 62.300 -0.143 0.000 0.857 54 V CB 1.940 33.694 31.823 -0.114 0.000 0.985 54 V HN -0.189 nan 8.190 nan 0.000 0.443 55 K N 5.390 125.608 120.400 -0.303 0.000 2.276 55 K HA 0.480 4.799 4.320 -0.001 0.000 0.285 55 K C -0.683 175.787 176.600 -0.216 0.000 1.062 55 K CA -0.386 55.694 56.287 -0.346 0.000 0.918 55 K CB 0.899 32.967 32.500 -0.720 0.000 1.055 55 K HN 0.429 nan 8.250 nan 0.000 0.477 56 I N 5.678 126.167 120.570 -0.136 0.000 2.385 56 I HA 0.360 4.530 4.170 -0.001 0.000 0.294 56 I C 0.375 176.427 176.117 -0.108 0.000 0.988 56 I CA -0.627 60.607 61.300 -0.111 0.000 1.265 56 I CB 0.780 38.697 38.000 -0.138 0.000 1.388 56 I HN 0.593 nan 8.210 nan 0.000 0.480 57 I N 2.363 122.881 120.570 -0.088 0.000 2.730 57 I HA 0.471 4.640 4.170 -0.001 0.000 0.298 57 I C -0.939 175.090 176.117 -0.146 0.000 1.089 57 I CA -0.959 60.296 61.300 -0.074 0.000 1.041 57 I CB 2.145 40.196 38.000 0.086 0.000 1.235 57 I HN 0.405 nan 8.210 nan 0.000 0.423 58 H N 5.614 124.718 119.070 0.056 0.000 2.782 58 H HA 0.592 5.148 4.556 -0.001 0.000 0.285 58 H C -0.427 174.930 175.328 0.048 0.000 1.093 58 H CA -0.080 55.996 56.048 0.047 0.000 1.410 58 H CB 0.972 30.756 29.762 0.037 0.000 1.439 58 H HN 0.531 nan 8.280 nan 0.000 0.469 59 M N 3.515 123.206 119.600 0.151 0.000 2.206 59 M HA 0.204 4.683 4.480 -0.001 0.000 0.272 59 M C -2.046 174.318 176.300 0.108 0.000 1.012 59 M CA -0.625 54.743 55.300 0.114 0.000 0.986 59 M CB 1.637 34.292 32.600 0.092 0.000 1.740 59 M HN 0.542 nan 8.290 nan 0.000 0.472 60 D N 4.804 125.263 120.400 0.099 0.000 2.256 60 D HA 0.286 4.925 4.640 -0.001 0.000 0.240 60 D C 0.831 177.182 176.300 0.085 0.000 1.062 60 D CA -0.363 53.691 54.000 0.089 0.000 0.832 60 D CB 1.723 42.570 40.800 0.078 0.000 1.135 60 D HN 0.839 nan 8.370 nan 0.000 0.484 61 L N 3.341 124.613 121.223 0.080 0.000 2.450 61 L HA -0.160 4.180 4.340 -0.001 0.000 0.225 61 L C 1.917 178.825 176.870 0.063 0.000 1.145 61 L CA 0.744 55.630 54.840 0.075 0.000 0.801 61 L CB -0.037 42.061 42.059 0.066 0.000 0.924 61 L HN 0.485 nan 8.230 nan 0.000 0.447 62 L N -1.244 120.015 121.223 0.061 0.000 2.463 62 L HA 0.028 4.368 4.340 -0.001 0.000 0.219 62 L C 0.909 177.823 176.870 0.073 0.000 1.088 62 L CA 0.050 54.920 54.840 0.049 0.000 0.849 62 L CB 0.109 42.191 42.059 0.037 0.000 1.012 62 L HN 0.055 nan 8.230 nan 0.000 0.468 63 E N 0.328 120.582 120.200 0.090 0.000 1.998 63 E HA 0.007 4.356 4.350 -0.001 0.000 0.257 63 E C 0.788 177.485 176.600 0.162 0.000 1.038 63 E CA -0.310 56.153 56.400 0.104 0.000 0.869 63 E CB 0.132 29.874 29.700 0.070 0.000 1.135 63 E HN 0.081 nan 8.360 nan 0.000 0.430 64 F N 2.851 122.802 119.950 0.002 0.000 2.087 64 F HA -0.297 4.230 4.527 -0.001 0.000 0.299 64 F C 2.120 177.919 175.800 -0.002 0.000 1.100 64 F CA 2.180 60.178 58.000 -0.003 0.000 1.226 64 F CB -0.720 38.275 39.000 -0.008 0.000 0.983 64 F HN 0.525 nan 8.300 nan 0.000 0.479 65 S N -0.640 115.021 115.700 -0.064 0.000 2.399 65 S HA -0.283 4.186 4.470 -0.001 0.000 0.231 65 S C 2.036 176.567 174.600 -0.115 0.000 1.022 65 S CA 1.403 59.495 58.200 -0.181 0.000 0.983 65 S CB -1.367 61.783 63.200 -0.083 0.000 0.803 65 S HN 0.713 nan 8.310 nan 0.000 0.480 66 N N 1.099 119.782 118.700 -0.028 0.000 2.188 66 N HA -0.026 4.713 4.740 -0.001 0.000 0.184 66 N C 1.815 177.327 175.510 0.003 0.000 1.018 66 N CA 1.300 54.352 53.050 0.003 0.000 0.858 66 N CB -0.226 38.286 38.487 0.042 0.000 0.989 66 N HN 0.479 nan 8.380 nan 0.000 0.426 67 I N 0.889 121.470 120.570 0.018 0.000 2.252 67 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 67 I C 2.084 178.183 176.117 -0.031 0.000 1.102 67 I CA 0.807 62.129 61.300 0.036 0.000 1.385 67 I CB -0.171 37.903 38.000 0.124 0.000 1.064 67 I HN 0.205 nan 8.210 nan 0.000 0.414 68 I N 0.487 120.972 120.570 -0.141 0.000 2.113 68 I HA -0.294 3.876 4.170 -0.001 0.000 0.238 68 I C 2.734 178.788 176.117 -0.105 0.000 1.070 68 I CA 1.456 62.648 61.300 -0.180 0.000 1.332 68 I CB -0.450 37.348 38.000 -0.338 0.000 1.044 68 I HN 0.122 nan 8.210 nan 0.000 0.402 69 R N 0.120 120.565 120.500 -0.091 0.000 2.139 69 R HA -0.171 4.169 4.340 -0.001 0.000 0.243 69 R C 2.280 178.560 176.300 -0.034 0.000 1.145 69 R CA 2.036 58.103 56.100 -0.054 0.000 0.976 69 R CB -0.629 29.649 30.300 -0.036 0.000 0.866 69 R HN 0.428 nan 8.270 nan 0.000 0.449 70 T N 1.238 115.779 114.554 -0.021 0.000 2.737 70 T HA -0.076 4.273 4.350 -0.001 0.000 0.265 70 T C 1.827 176.507 174.700 -0.034 0.000 1.038 70 T CA 0.988 63.083 62.100 -0.009 0.000 1.144 70 T CB -0.051 68.829 68.868 0.020 0.000 0.866 70 T HN 0.050 nan 8.240 nan 0.000 0.434 71 I N 1.483 122.035 120.570 -0.030 0.000 2.226 71 I HA -0.102 4.068 4.170 -0.001 0.000 0.245 71 I C 2.509 178.595 176.117 -0.053 0.000 1.100 71 I CA 1.276 62.554 61.300 -0.036 0.000 1.374 71 I CB -1.275 36.710 38.000 -0.024 0.000 1.057 71 I HN 0.366 nan 8.210 nan 0.000 0.413 72 E N 0.718 120.887 120.200 -0.051 0.000 2.160 72 E HA -0.259 4.090 4.350 -0.001 0.000 0.195 72 E C 2.197 178.766 176.600 -0.051 0.000 0.991 72 E CA 1.350 57.721 56.400 -0.050 0.000 0.810 72 E CB 0.129 29.799 29.700 -0.050 0.000 0.742 72 E HN 0.357 nan 8.360 nan 0.000 0.466 73 K N -0.704 119.663 120.400 -0.055 0.000 2.166 73 K HA -0.003 4.317 4.320 -0.001 0.000 0.201 73 K C 1.815 178.348 176.600 -0.111 0.000 1.052 73 K CA 0.525 56.779 56.287 -0.055 0.000 0.969 73 K CB 0.460 32.944 32.500 -0.027 0.000 0.761 73 K HN -0.026 nan 8.250 nan 0.000 0.459 74 V N 0.705 120.514 119.914 -0.175 0.000 2.599 74 V HA -0.077 4.043 4.120 -0.001 0.000 0.245 74 V C 0.153 176.091 176.094 -0.260 0.000 1.046 74 V CA 0.510 62.593 62.300 -0.362 0.000 1.065 74 V CB -0.020 31.544 31.823 -0.432 0.000 0.703 74 V HN 0.407 nan 8.190 nan 0.000 0.464 75 Q N -0.781 118.935 119.800 -0.141 0.000 2.452 75 Q HA -0.153 4.186 4.340 -0.001 0.000 0.318 75 Q C -2.122 173.835 176.000 -0.072 0.000 1.386 75 Q CA 0.671 56.423 55.803 -0.084 0.000 0.872 75 Q CB -1.974 26.724 28.738 -0.068 0.000 1.151 75 Q HN 0.507 nan 8.270 nan 0.000 0.417 76 P HA 0.056 nan 4.420 nan 0.000 0.271 76 P C 0.358 177.676 177.300 0.031 0.000 1.218 76 P CA -0.048 63.049 63.100 -0.006 0.000 0.780 76 P CB 0.795 32.507 31.700 0.020 0.000 0.901 77 D N 0.853 121.293 120.400 0.067 0.000 2.201 77 D HA 0.019 4.659 4.640 -0.001 0.000 0.209 77 D C 0.208 176.542 176.300 0.056 0.000 0.961 77 D CA 1.252 55.285 54.000 0.056 0.000 0.861 77 D CB 0.552 41.396 40.800 0.074 0.000 0.997 77 D HN 0.545 nan 8.370 nan 0.000 0.486 78 E N 0.216 120.483 120.200 0.111 0.000 2.248 78 E HA 0.492 4.842 4.350 -0.001 0.000 0.267 78 E C -1.149 175.477 176.600 0.043 0.000 0.877 78 E CA -0.562 55.864 56.400 0.042 0.000 0.759 78 E CB 3.392 33.172 29.700 0.133 0.000 1.182 78 E HN -0.260 nan 8.360 nan 0.000 0.418 79 V N 3.430 123.302 119.914 -0.069 0.000 2.443 79 V HA 0.288 4.408 4.120 -0.001 0.000 0.293 79 V C -1.411 174.576 176.094 -0.178 0.000 1.021 79 V CA -0.785 61.539 62.300 0.040 0.000 0.848 79 V CB 0.655 32.617 31.823 0.231 0.000 0.998 79 V HN 0.609 nan 8.190 nan 0.000 0.424 80 Y N 2.959 123.298 120.300 0.066 0.000 2.369 80 Y HA 0.406 4.956 4.550 -0.001 0.000 0.337 80 Y C 0.547 176.487 175.900 0.066 0.000 0.961 80 Y CA -0.559 57.575 58.100 0.057 0.000 1.186 80 Y CB 1.197 39.668 38.460 0.019 0.000 1.139 80 Y HN 0.634 nan 8.280 nan 0.000 0.494 81 N N 4.511 123.274 118.700 0.105 0.000 2.602 81 N HA 0.224 4.963 4.740 -0.001 0.000 0.238 81 N C -0.385 175.207 175.510 0.138 0.000 1.084 81 N CA 0.047 53.171 53.050 0.122 0.000 0.952 81 N CB 0.222 38.783 38.487 0.123 0.000 1.244 81 N HN 0.726 nan 8.380 nan 0.000 0.512 82 L N 0.997 122.313 121.223 0.155 0.000 2.728 82 L HA 0.478 4.817 4.340 -0.001 0.000 0.238 82 L C 0.746 177.673 176.870 0.095 0.000 1.143 82 L CA -0.446 54.477 54.840 0.137 0.000 0.937 82 L CB -0.021 42.117 42.059 0.130 0.000 1.225 82 L HN 0.368 nan 8.230 nan 0.000 0.507 83 A N 0.891 123.764 122.820 0.090 0.000 2.302 83 A HA 0.847 5.166 4.320 -0.001 0.000 0.285 83 A C 0.130 177.755 177.584 0.069 0.000 1.105 83 A CA 0.359 52.439 52.037 0.072 0.000 0.816 83 A CB 0.851 19.896 19.000 0.076 0.000 1.067 83 A HN 0.286 nan 8.150 nan 0.000 0.489 84 A N 0.479 123.332 122.820 0.055 0.000 2.517 84 A HA 0.507 4.827 4.320 -0.001 0.000 0.296 84 A C -0.986 176.615 177.584 0.029 0.000 0.983 84 A CA -0.482 51.592 52.037 0.063 0.000 0.634 84 A CB 0.512 19.577 19.000 0.108 0.000 1.341 84 A HN 0.809 nan 8.150 nan 0.000 0.438 85 Q N 1.761 121.596 119.800 0.059 0.000 3.006 85 Q HA 0.278 4.618 4.340 -0.001 0.000 0.260 85 Q C 0.062 176.059 176.000 -0.005 0.000 1.356 85 Q CA 0.381 56.207 55.803 0.040 0.000 1.070 85 Q CB -0.114 28.679 28.738 0.092 0.000 1.507 85 Q HN 0.994 nan 8.270 nan 0.000 0.568 86 S N 2.279 117.828 115.700 -0.251 0.000 3.965 86 S HA 0.396 4.865 4.470 -0.001 0.000 0.195 86 S C -0.541 173.558 174.600 -0.835 0.000 1.449 86 S CA -0.536 57.387 58.200 -0.461 0.000 0.965 86 S CB -0.553 62.497 63.200 -0.250 0.000 1.459 86 S HN 0.270 nan 8.310 nan 0.000 0.476 87 F N 0.526 120.312 119.950 -0.275 0.000 2.716 87 F HA 0.383 4.909 4.527 -0.001 0.000 0.354 87 F C 0.993 176.678 175.800 -0.191 0.000 1.168 87 F CA -1.605 56.268 58.000 -0.212 0.000 1.045 87 F CB 1.127 40.053 39.000 -0.124 0.000 1.311 87 F HN 0.084 nan 8.300 nan 0.000 0.477 88 V N 2.727 122.608 119.914 -0.056 0.000 2.317 88 V HA -0.312 3.807 4.120 -0.001 0.000 0.251 88 V C 2.292 178.523 176.094 0.230 0.000 1.065 88 V CA 2.657 64.989 62.300 0.053 0.000 1.049 88 V CB -0.957 30.954 31.823 0.147 0.000 0.651 88 V HN 0.937 nan 8.190 nan 0.000 0.450 89 G N -0.327 108.627 108.800 0.256 0.000 2.453 89 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.215 89 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.215 89 G C 1.646 176.700 174.900 0.256 0.000 1.201 89 G CA 1.173 46.443 45.100 0.284 0.000 0.784 89 G HN 0.384 nan 8.290 nan 0.000 0.545 90 V N 1.097 121.112 119.914 0.167 0.000 2.568 90 V HA -0.210 3.910 4.120 -0.001 0.000 0.253 90 V C 3.026 179.200 176.094 0.134 0.000 1.072 90 V CA 2.123 64.504 62.300 0.134 0.000 1.084 90 V CB -0.507 31.410 31.823 0.157 0.000 0.676 90 V HN 0.499 nan 8.190 nan 0.000 0.469 91 S N 0.042 115.806 115.700 0.106 0.000 2.380 91 S HA -0.251 4.219 4.470 -0.001 0.000 0.229 91 S C 1.759 176.298 174.600 -0.101 0.000 1.043 91 S CA 2.098 60.282 58.200 -0.026 0.000 1.038 91 S CB -0.426 62.697 63.200 -0.127 0.000 0.872 91 S HN 0.575 nan 8.310 nan 0.000 0.456 92 F N 1.142 121.137 119.950 0.074 0.000 2.407 92 F HA 0.156 4.683 4.527 -0.001 0.000 0.299 92 F C 2.523 178.346 175.800 0.038 0.000 1.097 92 F CA 1.055 59.088 58.000 0.054 0.000 1.422 92 F CB -0.261 38.768 39.000 0.048 0.000 1.067 92 F HN 0.251 nan 8.300 nan 0.000 0.539 93 E N 0.118 120.435 120.200 0.196 0.000 2.318 93 E HA -0.007 4.343 4.350 -0.001 0.000 0.193 93 E C 0.302 176.947 176.600 0.075 0.000 0.998 93 E CA 0.636 57.106 56.400 0.117 0.000 0.859 93 E CB 0.102 29.856 29.700 0.089 0.000 0.812 93 E HN 0.337 nan 8.360 nan 0.000 0.492 94 Q N -0.049 119.790 119.800 0.065 0.000 3.230 94 Q HA 0.187 4.526 4.340 -0.001 0.000 0.303 94 Q C -2.119 173.893 176.000 0.021 0.000 0.884 94 Q CA -1.332 54.497 55.803 0.042 0.000 0.859 94 Q CB 1.685 30.453 28.738 0.049 0.000 1.432 94 Q HN 0.131 nan 8.270 nan 0.000 0.403 95 P HA -0.148 nan 4.420 nan 0.000 0.217 95 P C 1.068 178.349 177.300 -0.033 0.000 1.151 95 P CA 1.098 64.182 63.100 -0.027 0.000 0.828 95 P CB 0.506 32.192 31.700 -0.024 0.000 0.788 96 I N -0.677 119.880 120.570 -0.022 0.000 2.202 96 I HA -0.199 3.971 4.170 -0.001 0.000 0.242 96 I C 2.558 178.655 176.117 -0.033 0.000 1.091 96 I CA 0.847 62.126 61.300 -0.035 0.000 1.368 96 I CB -0.786 37.199 38.000 -0.026 0.000 1.058 96 I HN -0.105 nan 8.210 nan 0.000 0.410 97 L N 0.622 121.838 121.223 -0.011 0.000 2.042 97 L HA -0.201 4.139 4.340 -0.001 0.000 0.210 97 L C 2.432 179.302 176.870 -0.001 0.000 1.076 97 L CA 2.141 56.980 54.840 -0.001 0.000 0.749 97 L CB -1.032 41.038 42.059 0.019 0.000 0.893 97 L HN 0.167 nan 8.230 nan 0.000 0.432 98 T N -0.063 114.493 114.554 0.004 0.000 2.720 98 T HA -0.165 4.185 4.350 -0.001 0.000 0.268 98 T C 1.906 176.589 174.700 -0.028 0.000 1.037 98 T CA 1.404 63.513 62.100 0.015 0.000 1.144 98 T CB -0.551 68.334 68.868 0.028 0.000 0.864 98 T HN 0.555 nan 8.240 nan 0.000 0.444 99 A N 1.702 124.482 122.820 -0.067 0.000 1.873 99 A HA -0.103 4.217 4.320 -0.001 0.000 0.215 99 A C 2.317 179.821 177.584 -0.134 0.000 1.186 99 A CA 1.186 53.148 52.037 -0.125 0.000 0.616 99 A CB -0.424 18.483 19.000 -0.155 0.000 0.823 99 A HN 0.294 nan 8.150 nan 0.000 0.442 100 E N -0.163 119.977 120.200 -0.100 0.000 2.118 100 E HA -0.135 4.215 4.350 -0.001 0.000 0.195 100 E C 2.141 178.706 176.600 -0.058 0.000 0.992 100 E CA 1.437 57.784 56.400 -0.088 0.000 0.804 100 E CB -0.412 29.255 29.700 -0.056 0.000 0.741 100 E HN 0.419 nan 8.360 nan 0.000 0.458 101 V N 1.420 121.316 119.914 -0.029 0.000 2.374 101 V HA -0.128 3.991 4.120 -0.001 0.000 0.241 101 V C 1.426 177.521 176.094 0.001 0.000 1.034 101 V CA 1.575 63.876 62.300 0.000 0.000 1.037 101 V CB -0.181 31.657 31.823 0.026 0.000 0.682 101 V HN 0.068 nan 8.190 nan 0.000 0.463 102 D N -0.148 120.244 120.400 -0.013 0.000 2.349 102 D HA 0.175 4.815 4.640 -0.001 0.000 0.215 102 D C 1.494 177.776 176.300 -0.031 0.000 1.016 102 D CA 1.140 55.125 54.000 -0.026 0.000 0.870 102 D CB 0.633 41.399 40.800 -0.057 0.000 0.917 102 D HN 0.457 nan 8.370 nan 0.000 0.524 103 A N 0.350 123.142 122.820 -0.046 0.000 2.068 103 A HA 0.112 4.432 4.320 -0.001 0.000 0.206 103 A C 1.761 179.358 177.584 0.021 0.000 1.822 103 A CA -0.086 51.951 52.037 -0.001 0.000 0.899 103 A CB 0.026 18.854 19.000 -0.287 0.000 1.251 103 A HN -0.015 nan 8.150 nan 0.000 0.599 104 I N 1.235 121.701 120.570 -0.174 0.000 2.394 104 I HA -0.096 4.074 4.170 -0.001 0.000 0.251 104 I C 2.610 178.694 176.117 -0.056 0.000 1.136 104 I CA 1.522 62.746 61.300 -0.128 0.000 1.425 104 I CB -2.131 35.753 38.000 -0.194 0.000 1.079 104 I HN 0.349 nan 8.210 nan 0.000 0.425 105 G N 1.207 109.985 108.800 -0.036 0.000 2.469 105 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.220 105 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.220 105 G C 1.841 176.745 174.900 0.007 0.000 1.136 105 G CA 1.115 46.212 45.100 -0.005 0.000 0.759 105 G HN 0.303 nan 8.290 nan 0.000 0.562 106 V N 0.581 120.512 119.914 0.027 0.000 2.358 106 V HA -0.109 4.010 4.120 -0.001 0.000 0.246 106 V C 2.638 178.650 176.094 -0.137 0.000 1.047 106 V CA 1.525 63.838 62.300 0.021 0.000 1.035 106 V CB -0.473 31.386 31.823 0.060 0.000 0.658 106 V HN 0.355 nan 8.190 nan 0.000 0.452 107 L N 0.401 121.557 121.223 -0.111 0.000 2.083 107 L HA -0.127 4.213 4.340 -0.001 0.000 0.209 107 L C 2.567 179.269 176.870 -0.279 0.000 1.083 107 L CA 1.836 56.531 54.840 -0.242 0.000 0.752 107 L CB -0.739 41.282 42.059 -0.063 0.000 0.899 107 L HN 0.204 nan 8.230 nan 0.000 0.433 108 R N -0.590 119.781 120.500 -0.216 0.000 2.081 108 R HA -0.116 4.223 4.340 -0.001 0.000 0.235 108 R C 2.260 178.567 176.300 0.013 0.000 1.131 108 R CA 1.831 57.804 56.100 -0.212 0.000 0.960 108 R CB -0.503 29.734 30.300 -0.105 0.000 0.856 108 R HN 0.413 nan 8.270 nan 0.000 0.436 109 I N 0.988 121.523 120.570 -0.058 0.000 2.133 109 I HA -0.297 3.873 4.170 -0.001 0.000 0.238 109 I C 2.339 178.311 176.117 -0.242 0.000 1.074 109 I CA 1.347 62.599 61.300 -0.079 0.000 1.342 109 I CB -0.404 37.561 38.000 -0.058 0.000 1.053 109 I HN 0.110 nan 8.210 nan 0.000 0.404 110 L N 0.410 121.333 121.223 -0.501 0.000 2.013 110 L HA -0.267 4.073 4.340 -0.001 0.000 0.212 110 L C 2.615 179.346 176.870 -0.232 0.000 1.073 110 L CA 1.527 56.023 54.840 -0.575 0.000 0.753 110 L CB -0.585 40.900 42.059 -0.957 0.000 0.890 110 L HN 0.257 nan 8.230 nan 0.000 0.432 111 E N 0.078 120.185 120.200 -0.155 0.000 2.106 111 E HA -0.159 4.191 4.350 -0.001 0.000 0.192 111 E C 2.096 178.773 176.600 0.129 0.000 0.984 111 E CA 1.286 57.713 56.400 0.045 0.000 0.806 111 E CB -0.073 29.645 29.700 0.031 0.000 0.750 111 E HN 0.393 nan 8.360 nan 0.000 0.458 112 A N 0.132 123.055 122.820 0.171 0.000 1.969 112 A HA -0.062 4.257 4.320 -0.001 0.000 0.218 112 A C 2.205 179.793 177.584 0.007 0.000 1.169 112 A CA 0.984 53.081 52.037 0.100 0.000 0.635 112 A CB -0.493 18.565 19.000 0.097 0.000 0.810 112 A HN 0.317 nan 8.150 nan 0.000 0.445 113 L N -1.388 119.822 121.223 -0.022 0.000 2.072 113 L HA -0.094 4.246 4.340 -0.001 0.000 0.205 113 L C 2.790 179.644 176.870 -0.027 0.000 1.079 113 L CA 1.225 56.047 54.840 -0.030 0.000 0.752 113 L CB -0.448 41.576 42.059 -0.058 0.000 0.906 113 L HN 0.409 nan 8.230 nan 0.000 0.436 114 R N -0.014 120.463 120.500 -0.038 0.000 2.091 114 R HA -0.181 4.158 4.340 -0.001 0.000 0.238 114 R C 2.218 178.480 176.300 -0.063 0.000 1.136 114 R CA 2.139 58.192 56.100 -0.078 0.000 0.959 114 R CB -0.158 30.037 30.300 -0.176 0.000 0.856 114 R HN 0.474 nan 8.270 nan 0.000 0.437 115 T N -3.651 110.880 114.554 -0.038 0.000 3.065 115 T HA 0.109 4.459 4.350 -0.001 0.000 0.252 115 T C 1.525 176.206 174.700 -0.032 0.000 1.099 115 T CA 0.291 62.372 62.100 -0.032 0.000 1.063 115 T CB 0.667 69.525 68.868 -0.018 0.000 0.948 115 T HN 0.020 nan 8.240 nan 0.000 0.506 116 V N -0.106 119.789 119.914 -0.032 0.000 3.307 116 V HA 0.464 4.584 4.120 -0.001 0.000 0.244 116 V C 0.750 176.830 176.094 -0.024 0.000 1.196 116 V CA 0.241 62.520 62.300 -0.034 0.000 1.132 116 V CB 0.138 31.934 31.823 -0.045 0.000 0.875 116 V HN 0.431 nan 8.190 nan 0.000 0.468 117 K N 0.013 120.403 120.400 -0.017 0.000 3.009 117 K HA 0.215 4.534 4.320 -0.001 0.000 0.228 117 K C -2.597 174.006 176.600 0.005 0.000 1.307 117 K CA -0.772 55.511 56.287 -0.007 0.000 0.882 117 K CB 1.824 34.319 32.500 -0.007 0.000 1.275 117 K HN 0.023 nan 8.250 nan 0.000 0.551 118 P HA -0.204 nan 4.420 nan 0.000 0.216 118 P C 0.667 177.994 177.300 0.045 0.000 1.150 118 P CA 1.262 64.373 63.100 0.018 0.000 0.843 118 P CB 0.118 31.824 31.700 0.009 0.000 0.787 119 D N -1.461 118.961 120.400 0.036 0.000 2.371 119 D HA -0.055 4.584 4.640 -0.001 0.000 0.234 119 D C -0.245 176.078 176.300 0.039 0.000 1.049 119 D CA 0.512 54.537 54.000 0.042 0.000 0.907 119 D CB -1.025 39.788 40.800 0.023 0.000 0.891 119 D HN 0.073 nan 8.370 nan 0.000 0.531 120 T N 1.096 115.680 114.554 0.050 0.000 2.832 120 T HA 0.149 4.499 4.350 -0.001 0.000 0.296 120 T C 0.441 175.199 174.700 0.095 0.000 0.968 120 T CA -0.480 61.651 62.100 0.053 0.000 1.107 120 T CB 1.553 70.457 68.868 0.061 0.000 0.916 120 T HN 0.008 nan 8.240 nan 0.000 0.517 121 K N 1.964 122.382 120.400 0.030 0.000 2.237 121 K HA 0.409 4.728 4.320 -0.001 0.000 0.270 121 K C -0.747 175.957 176.600 0.173 0.000 1.015 121 K CA -0.295 56.023 56.287 0.052 0.000 0.949 121 K CB 0.583 32.921 32.500 -0.270 0.000 0.976 121 K HN 0.503 nan 8.250 nan 0.000 0.472 122 F N 2.738 122.757 119.950 0.115 0.000 2.556 122 F HA 0.318 4.845 4.527 -0.001 0.000 0.314 122 F C -1.606 174.232 175.800 0.062 0.000 1.106 122 F CA -1.028 56.994 58.000 0.035 0.000 0.911 122 F CB 1.200 40.222 39.000 0.037 0.000 1.190 122 F HN 0.459 nan 8.300 nan 0.000 0.448 123 Y N 5.296 124.922 120.300 -1.125 0.000 2.361 123 Y HA 0.521 5.070 4.550 -0.001 0.000 0.337 123 Y C -1.254 174.039 175.900 -1.013 0.000 0.965 123 Y CA -0.743 56.879 58.100 -0.796 0.000 1.091 123 Y CB 1.227 39.411 38.460 -0.460 0.000 1.182 123 Y HN 0.666 nan 8.280 nan 0.000 0.450 124 Q N 4.971 123.979 119.800 -1.320 0.000 2.290 124 Q HA 0.638 4.978 4.340 -0.001 0.000 0.259 124 Q C -1.171 174.276 176.000 -0.922 0.000 0.941 124 Q CA -0.533 54.777 55.803 -0.821 0.000 0.912 124 Q CB 1.544 30.083 28.738 -0.331 0.000 1.244 124 Q HN 0.779 nan 8.270 nan 0.000 0.441 125 A N 4.135 126.703 122.820 -0.420 0.000 2.797 125 A HA 0.440 4.760 4.320 -0.001 0.000 0.296 125 A C -0.110 177.401 177.584 -0.121 0.000 1.580 125 A CA -0.211 51.751 52.037 -0.125 0.000 1.277 125 A CB -0.401 18.676 19.000 0.127 0.000 1.101 125 A HN 0.737 nan 8.150 nan 0.000 0.562 126 S N 0.279 115.871 115.700 -0.180 0.000 2.661 126 S HA 0.682 5.152 4.470 -0.001 0.000 0.265 126 S C 0.532 175.057 174.600 -0.126 0.000 1.225 126 S CA -0.092 57.993 58.200 -0.191 0.000 0.986 126 S CB 1.184 64.243 63.200 -0.236 0.000 1.008 126 S HN 0.867 nan 8.310 nan 0.000 0.565 127 T N -0.845 113.582 114.554 -0.212 0.000 2.853 127 T HA 0.328 4.678 4.350 -0.001 0.000 0.311 127 T C 0.853 175.381 174.700 -0.287 0.000 1.307 127 T CA -0.153 61.860 62.100 -0.145 0.000 1.019 127 T CB 1.013 69.868 68.868 -0.022 0.000 1.264 127 T HN 0.518 nan 8.240 nan 0.000 0.497 128 S N 1.502 116.992 115.700 -0.350 0.000 2.507 128 S HA -0.024 4.446 4.470 -0.001 0.000 0.235 128 S C 1.321 175.806 174.600 -0.193 0.000 0.988 128 S CA 0.545 58.439 58.200 -0.510 0.000 0.944 128 S CB -0.268 61.993 63.200 -1.565 0.000 0.762 128 S HN 0.709 nan 8.310 nan 0.000 0.526 129 E N 1.579 121.712 120.200 -0.112 0.000 2.333 129 E HA -0.004 4.346 4.350 -0.001 0.000 0.198 129 E C 1.699 178.281 176.600 -0.031 0.000 1.007 129 E CA 0.766 57.178 56.400 0.020 0.000 0.845 129 E CB -0.413 29.386 29.700 0.165 0.000 0.766 129 E HN 0.708 nan 8.360 nan 0.000 0.507 130 M N -0.784 118.682 119.600 -0.224 0.000 2.374 130 M HA -0.067 4.412 4.480 -0.001 0.000 0.264 130 M C 1.429 177.681 176.300 -0.079 0.000 1.067 130 M CA 0.929 56.043 55.300 -0.310 0.000 1.103 130 M CB -0.257 31.898 32.600 -0.741 0.000 1.402 130 M HN 0.001 nan 8.290 nan 0.000 0.444 131 F N 0.614 120.648 119.950 0.141 0.000 2.558 131 F HA 0.147 4.673 4.527 -0.001 0.000 0.298 131 F C 2.162 178.069 175.800 0.178 0.000 1.119 131 F CA 0.623 58.743 58.000 0.200 0.000 1.451 131 F CB -1.308 37.769 39.000 0.128 0.000 1.091 131 F HN 0.279 nan 8.300 nan 0.000 0.563 132 G N 0.412 109.387 108.800 0.292 0.000 2.686 132 G HA2 -0.447 3.513 3.960 -0.001 0.000 0.359 132 G HA3 -0.447 3.513 3.960 -0.001 0.000 0.359 132 G C 0.720 175.725 174.900 0.175 0.000 1.222 132 G CA 0.593 45.838 45.100 0.241 0.000 0.956 132 G HN 0.328 nan 8.290 nan 0.000 0.565 133 K N 1.614 122.062 120.400 0.080 0.000 2.166 133 K HA 0.371 4.690 4.320 -0.001 0.000 0.273 133 K C 1.104 177.673 176.600 -0.050 0.000 1.095 133 K CA 0.083 56.300 56.287 -0.117 0.000 0.985 133 K CB -0.380 31.817 32.500 -0.506 0.000 1.172 133 K HN 0.860 nan 8.250 nan 0.000 0.401 134 V N 1.960 121.899 119.914 0.043 0.000 2.790 134 V HA -0.101 4.019 4.120 -0.001 0.000 0.304 134 V C 0.663 176.766 176.094 0.015 0.000 1.142 134 V CA 0.243 62.579 62.300 0.061 0.000 1.282 134 V CB 0.937 32.768 31.823 0.014 0.000 0.877 134 V HN 0.715 nan 8.190 nan 0.000 0.504 135 Q N 2.499 122.326 119.800 0.046 0.000 2.282 135 Q HA 0.383 4.723 4.340 -0.001 0.000 0.206 135 Q C 0.119 176.115 176.000 -0.006 0.000 0.878 135 Q CA 0.449 56.271 55.803 0.032 0.000 0.944 135 Q CB 0.757 29.545 28.738 0.083 0.000 1.100 135 Q HN 1.000 nan 8.270 nan 0.000 0.509 136 E N 0.066 120.241 120.200 -0.040 0.000 2.407 136 E HA 0.538 4.888 4.350 -0.001 0.000 0.279 136 E C -0.979 175.565 176.600 -0.093 0.000 1.012 136 E CA -0.502 55.859 56.400 -0.065 0.000 0.800 136 E CB 2.297 31.951 29.700 -0.077 0.000 1.276 136 E HN -0.072 nan 8.360 nan 0.000 0.452 137 I N 2.531 123.052 120.570 -0.083 0.000 2.534 137 I HA 0.306 4.476 4.170 -0.001 0.000 0.286 137 I C -2.122 173.941 176.117 -0.090 0.000 1.094 137 I CA -1.703 59.542 61.300 -0.092 0.000 1.055 137 I CB 1.672 39.629 38.000 -0.071 0.000 1.225 137 I HN 0.393 nan 8.210 nan 0.000 0.435 138 P HA 0.333 nan 4.420 nan 0.000 0.279 138 P C -1.177 176.009 177.300 -0.191 0.000 1.282 138 P CA -0.488 62.520 63.100 -0.154 0.000 0.788 138 P CB 0.770 32.370 31.700 -0.167 0.000 1.139 139 Q N -0.385 119.250 119.800 -0.276 0.000 2.230 139 Q HA 0.547 4.886 4.340 -0.001 0.000 0.253 139 Q C 0.386 176.206 176.000 -0.300 0.000 0.919 139 Q CA -0.249 55.282 55.803 -0.455 0.000 0.908 139 Q CB 1.417 29.536 28.738 -1.031 0.000 1.245 139 Q HN 0.619 nan 8.270 nan 0.000 0.437 140 T N -2.395 112.037 114.554 -0.203 0.000 2.742 140 T HA 0.363 4.712 4.350 -0.001 0.000 0.282 140 T C 0.377 175.151 174.700 0.124 0.000 1.025 140 T CA -0.781 61.313 62.100 -0.011 0.000 1.020 140 T CB 0.737 69.597 68.868 -0.014 0.000 1.317 140 T HN 0.377 nan 8.240 nan 0.000 0.538 141 E N 0.175 120.454 120.200 0.131 0.000 2.267 141 E HA -0.018 4.331 4.350 -0.001 0.000 0.197 141 E C 1.453 178.080 176.600 0.045 0.000 0.998 141 E CA 0.950 57.426 56.400 0.128 0.000 0.830 141 E CB -0.092 29.645 29.700 0.062 0.000 0.751 141 E HN 0.388 nan 8.360 nan 0.000 0.491 142 K N 0.111 120.521 120.400 0.016 0.000 2.374 142 K HA 0.135 4.455 4.320 -0.001 0.000 0.196 142 K C -0.094 176.475 176.600 -0.053 0.000 1.023 142 K CA 0.156 56.430 56.287 -0.022 0.000 1.103 142 K CB 0.493 32.989 32.500 -0.007 0.000 0.848 142 K HN 0.011 nan 8.250 nan 0.000 0.528 143 T N 4.163 118.693 114.554 -0.039 0.000 2.737 143 T HA 0.183 4.533 4.350 -0.001 0.000 0.296 143 T C -2.535 172.110 174.700 -0.092 0.000 0.922 143 T CA -1.320 60.758 62.100 -0.037 0.000 1.079 143 T CB 1.023 69.818 68.868 -0.122 0.000 0.892 143 T HN -0.054 nan 8.240 nan 0.000 0.514 144 P HA 0.040 nan 4.420 nan 0.000 0.263 144 P C -0.388 176.912 177.300 -0.000 0.000 1.175 144 P CA 0.023 63.070 63.100 -0.088 0.000 0.761 144 P CB 0.234 31.966 31.700 0.053 0.000 0.794 145 F N 2.029 122.104 119.950 0.209 0.000 2.380 145 F HA 0.365 4.892 4.527 -0.001 0.000 0.325 145 F C 0.578 176.509 175.800 0.218 0.000 1.136 145 F CA 0.211 58.292 58.000 0.135 0.000 1.171 145 F CB 0.329 39.306 39.000 -0.039 0.000 1.230 145 F HN 0.293 nan 8.300 nan 0.000 0.554 146 Y N 2.925 123.393 120.300 0.280 0.000 2.532 146 Y HA 0.248 4.798 4.550 -0.001 0.000 0.318 146 Y C -2.725 173.261 175.900 0.143 0.000 1.138 146 Y CA -2.269 55.941 58.100 0.185 0.000 1.306 146 Y CB 0.698 39.254 38.460 0.160 0.000 1.106 146 Y HN 0.309 nan 8.280 nan 0.000 0.588 147 P HA 0.088 nan 4.420 nan 0.000 0.266 147 P C -0.236 177.194 177.300 0.217 0.000 1.195 147 P CA 0.148 63.333 63.100 0.141 0.000 0.768 147 P CB 1.111 32.821 31.700 0.016 0.000 0.838 148 R N 0.646 121.279 120.500 0.220 0.000 2.543 148 R HA 0.236 4.576 4.340 -0.001 0.000 0.323 148 R C 0.387 176.843 176.300 0.261 0.000 1.002 148 R CA 0.037 56.296 56.100 0.266 0.000 1.106 148 R CB 0.210 30.673 30.300 0.272 0.000 1.280 148 R HN 0.690 nan 8.270 nan 0.000 0.549 149 S N -1.794 113.976 115.700 0.117 0.000 2.588 149 S HA 0.396 4.865 4.470 -0.001 0.000 0.269 149 S C -2.691 171.789 174.600 -0.199 0.000 1.157 149 S CA -1.101 57.027 58.200 -0.121 0.000 0.824 149 S CB 2.748 65.869 63.200 -0.132 0.000 1.126 149 S HN -0.310 nan 8.310 nan 0.000 0.464 150 P HA -0.094 nan 4.420 nan 0.000 0.218 150 P C 1.083 178.310 177.300 -0.122 0.000 1.148 150 P CA 1.029 63.997 63.100 -0.220 0.000 0.822 150 P CB -0.170 31.372 31.700 -0.263 0.000 0.784 151 Y N 0.869 121.039 120.300 -0.216 0.000 2.114 151 Y HA -0.215 4.335 4.550 -0.001 0.000 0.284 151 Y C 2.363 178.203 175.900 -0.100 0.000 1.143 151 Y CA 1.806 59.831 58.100 -0.125 0.000 1.135 151 Y CB -1.134 37.273 38.460 -0.089 0.000 0.980 151 Y HN -0.118 nan 8.280 nan 0.000 0.499 152 A N -0.260 122.491 122.820 -0.116 0.000 1.865 152 A HA -0.193 4.127 4.320 -0.001 0.000 0.217 152 A C 2.357 179.813 177.584 -0.214 0.000 1.191 152 A CA 2.465 54.387 52.037 -0.191 0.000 0.623 152 A CB -1.452 17.542 19.000 -0.010 0.000 0.826 152 A HN 0.371 nan 8.150 nan 0.000 0.444 153 V N -0.080 119.756 119.914 -0.129 0.000 2.287 153 V HA -0.282 3.837 4.120 -0.001 0.000 0.248 153 V C 3.066 179.101 176.094 -0.097 0.000 1.053 153 V CA 2.099 64.344 62.300 -0.092 0.000 1.027 153 V CB -1.408 30.377 31.823 -0.063 0.000 0.646 153 V HN 0.640 nan 8.190 nan 0.000 0.447 154 A N -0.478 122.256 122.820 -0.143 0.000 1.908 154 A HA -0.217 4.103 4.320 -0.001 0.000 0.218 154 A C 2.296 179.808 177.584 -0.120 0.000 1.181 154 A CA 1.753 53.713 52.037 -0.128 0.000 0.627 154 A CB -0.441 18.466 19.000 -0.154 0.000 0.818 154 A HN 0.409 nan 8.150 nan 0.000 0.445 155 K N -0.749 119.476 120.400 -0.292 0.000 2.097 155 K HA -0.090 4.230 4.320 -0.001 0.000 0.206 155 K C 1.840 178.291 176.600 -0.249 0.000 1.049 155 K CA 1.077 57.169 56.287 -0.326 0.000 0.933 155 K CB -0.736 31.435 32.500 -0.549 0.000 0.717 155 K HN 0.437 nan 8.250 nan 0.000 0.442 156 L N 0.587 121.661 121.223 -0.248 0.000 2.127 156 L HA -0.132 4.208 4.340 -0.001 0.000 0.211 156 L C 2.108 178.971 176.870 -0.011 0.000 1.089 156 L CA 1.367 56.052 54.840 -0.259 0.000 0.757 156 L CB -0.566 41.387 42.059 -0.175 0.000 0.899 156 L HN 0.080 nan 8.230 nan 0.000 0.434 157 F N -0.203 119.706 119.950 -0.067 0.000 2.146 157 F HA 0.006 4.533 4.527 -0.001 0.000 0.298 157 F C 2.196 177.980 175.800 -0.026 0.000 1.096 157 F CA 1.510 59.512 58.000 0.004 0.000 1.275 157 F CB -0.722 38.253 39.000 -0.042 0.000 1.008 157 F HN 0.096 nan 8.300 nan 0.000 0.480 158 G N -1.353 107.509 108.800 0.103 0.000 2.432 158 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.219 158 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.219 158 G C 1.391 176.212 174.900 -0.131 0.000 1.135 158 G CA 1.211 46.305 45.100 -0.009 0.000 0.767 158 G HN 0.540 nan 8.290 nan 0.000 0.550 159 H N -0.933 117.955 119.070 -0.303 0.000 2.276 159 H HA -0.058 4.497 4.556 -0.001 0.000 0.301 159 H C 2.327 177.427 175.328 -0.381 0.000 1.073 159 H CA 1.751 57.539 56.048 -0.435 0.000 1.311 159 H CB -0.387 28.943 29.762 -0.720 0.000 1.379 159 H HN 0.456 nan 8.280 nan 0.000 0.494 160 W N -0.275 120.840 121.300 -0.307 0.000 2.363 160 W HA -0.120 4.540 4.660 -0.000 0.000 0.296 160 W C 2.367 178.672 176.519 -0.357 0.000 1.212 160 W CA 0.519 57.669 57.345 -0.325 0.000 1.260 160 W CB -0.157 29.169 29.460 -0.224 0.000 1.131 160 W HN 0.276 nan 8.180 nan 0.000 0.530 161 I N 0.223 120.639 120.570 -0.256 0.000 2.394 161 I HA -0.235 3.934 4.170 -0.001 0.000 0.251 161 I C 2.220 178.240 176.117 -0.161 0.000 1.136 161 I CA 1.783 62.892 61.300 -0.319 0.000 1.425 161 I CB -0.781 36.839 38.000 -0.633 0.000 1.079 161 I HN -0.186 nan 8.210 nan 0.000 0.425 162 T N -0.429 114.018 114.554 -0.179 0.000 2.737 162 T HA -0.116 4.234 4.350 -0.001 0.000 0.265 162 T C 2.035 176.703 174.700 -0.054 0.000 1.038 162 T CA 1.684 63.732 62.100 -0.087 0.000 1.144 162 T CB -0.366 68.460 68.868 -0.069 0.000 0.866 162 T HN 0.160 nan 8.240 nan 0.000 0.434 163 V N 2.482 122.294 119.914 -0.169 0.000 2.332 163 V HA -0.212 3.907 4.120 -0.001 0.000 0.248 163 V C 2.398 178.501 176.094 0.016 0.000 1.055 163 V CA 1.693 63.921 62.300 -0.120 0.000 1.038 163 V CB -0.700 31.034 31.823 -0.147 0.000 0.651 163 V HN 0.602 nan 8.190 nan 0.000 0.450 164 N N -1.005 117.739 118.700 0.074 0.000 2.244 164 N HA -0.183 4.556 4.740 -0.001 0.000 0.183 164 N C 1.904 177.474 175.510 0.101 0.000 1.016 164 N CA 1.258 54.352 53.050 0.074 0.000 0.866 164 N CB -0.114 38.422 38.487 0.083 0.000 0.980 164 N HN 0.601 nan 8.380 nan 0.000 0.430 165 Y N 0.684 120.994 120.300 0.016 0.000 2.509 165 Y HA -0.032 4.518 4.550 -0.001 0.000 0.293 165 Y C 2.675 178.632 175.900 0.095 0.000 1.133 165 Y CA 0.478 58.673 58.100 0.158 0.000 1.283 165 Y CB 0.116 38.637 38.460 0.101 0.000 1.001 165 Y HN 0.092 nan 8.280 nan 0.000 0.555 166 R N 0.794 121.368 120.500 0.122 0.000 2.057 166 R HA -0.110 4.229 4.340 -0.001 0.000 0.224 166 R C 1.741 178.029 176.300 -0.020 0.000 1.136 166 R CA 1.670 57.789 56.100 0.032 0.000 0.968 166 R CB -0.116 30.163 30.300 -0.035 0.000 0.863 166 R HN 0.311 nan 8.270 nan 0.000 0.433 167 E N 0.003 120.176 120.200 -0.044 0.000 2.150 167 E HA -0.116 4.233 4.350 -0.001 0.000 0.193 167 E C 1.770 178.288 176.600 -0.137 0.000 0.985 167 E CA 1.089 57.443 56.400 -0.076 0.000 0.814 167 E CB 0.048 29.712 29.700 -0.061 0.000 0.752 167 E HN 0.477 nan 8.360 nan 0.000 0.466 168 A N 0.311 122.992 122.820 -0.232 0.000 1.924 168 A HA -0.000 4.319 4.320 -0.001 0.000 0.211 168 A C 1.326 178.603 177.584 -0.512 0.000 1.198 168 A CA 0.482 52.256 52.037 -0.438 0.000 0.657 168 A CB -0.192 18.400 19.000 -0.680 0.000 0.852 168 A HN 0.179 nan 8.150 nan 0.000 0.454 169 Y N -1.092 119.088 120.300 -0.200 0.000 2.462 169 Y HA 0.206 4.756 4.550 -0.001 0.000 0.261 169 Y C 0.838 176.685 175.900 -0.088 0.000 1.146 169 Y CA -0.130 57.862 58.100 -0.179 0.000 1.283 169 Y CB -0.164 38.127 38.460 -0.281 0.000 1.090 169 Y HN 0.509 nan 8.280 nan 0.000 0.526 170 N N 0.216 118.942 118.700 0.043 0.000 2.758 170 N HA -0.206 4.533 4.740 -0.001 0.000 0.248 170 N C -0.823 174.737 175.510 0.082 0.000 1.076 170 N CA 0.392 53.466 53.050 0.040 0.000 0.696 170 N CB -1.103 37.402 38.487 0.030 0.000 0.979 170 N HN 0.247 nan 8.380 nan 0.000 0.550 171 M N -0.075 119.591 119.600 0.111 0.000 2.444 171 M HA 0.296 4.776 4.480 -0.001 0.000 0.319 171 M C 0.113 176.507 176.300 0.156 0.000 1.183 171 M CA -0.797 54.593 55.300 0.150 0.000 1.032 171 M CB 0.834 33.539 32.600 0.175 0.000 1.569 171 M HN 0.197 nan 8.290 nan 0.000 0.468 172 F N 2.167 122.167 119.950 0.083 0.000 2.509 172 F HA 0.463 4.989 4.527 -0.001 0.000 0.350 172 F C -0.310 175.563 175.800 0.122 0.000 1.220 172 F CA -0.352 57.696 58.000 0.080 0.000 1.151 172 F CB -0.002 39.035 39.000 0.063 0.000 1.379 172 F HN 0.513 nan 8.300 nan 0.000 0.610 173 A N 5.467 128.329 122.820 0.069 0.000 2.335 173 A HA 0.653 4.972 4.320 -0.001 0.000 0.304 173 A C -1.143 176.440 177.584 -0.002 0.000 1.118 173 A CA -0.539 51.608 52.037 0.184 0.000 0.757 173 A CB 0.364 19.496 19.000 0.219 0.000 1.188 173 A HN 0.679 nan 8.150 nan 0.000 0.460 174 C N 0.946 120.260 119.300 0.024 0.000 2.454 174 C HA 0.856 5.315 4.460 -0.001 0.000 0.336 174 C C 0.755 175.634 174.990 -0.186 0.000 1.189 174 C CA -0.493 58.500 59.018 -0.042 0.000 1.877 174 C CB 1.512 29.346 27.740 0.156 0.000 2.348 174 C HN 0.864 nan 8.230 nan 0.000 0.508 175 S N 0.743 116.335 115.700 -0.179 0.000 2.733 175 S HA 0.624 5.094 4.470 -0.001 0.000 0.307 175 S C -0.242 174.294 174.600 -0.107 0.000 1.127 175 S CA -0.177 57.875 58.200 -0.246 0.000 1.097 175 S CB 0.423 63.531 63.200 -0.155 0.000 1.003 175 S HN 1.099 nan 8.310 nan 0.000 0.477 176 G N 4.517 113.208 108.800 -0.181 0.000 2.350 176 G HA2 0.485 4.444 3.960 -0.001 0.000 0.306 176 G HA3 0.485 4.444 3.960 -0.001 0.000 0.306 176 G C -0.120 174.813 174.900 0.055 0.000 1.094 176 G CA -0.603 44.582 45.100 0.141 0.000 0.953 176 G HN 0.823 nan 8.290 nan 0.000 0.420 177 I N 3.616 124.224 120.570 0.063 0.000 2.227 177 I HA 0.084 4.253 4.170 -0.001 0.000 0.297 177 I C -0.339 175.856 176.117 0.130 0.000 1.173 177 I CA -0.432 60.879 61.300 0.018 0.000 1.356 177 I CB 0.218 38.239 38.000 0.034 0.000 1.485 177 I HN 0.096 nan 8.210 nan 0.000 0.604 178 L N 5.370 126.675 121.223 0.136 0.000 2.349 178 L HA 0.342 4.682 4.340 -0.001 0.000 0.275 178 L C 0.007 177.061 176.870 0.307 0.000 1.115 178 L CA 0.393 55.395 54.840 0.270 0.000 0.820 178 L CB 0.235 42.463 42.059 0.282 0.000 1.135 178 L HN 0.205 nan 8.230 nan 0.000 0.445 179 F N 1.193 121.377 119.950 0.389 0.000 2.375 179 F HA 0.244 4.771 4.527 -0.001 0.000 0.313 179 F C 0.945 176.982 175.800 0.394 0.000 1.176 179 F CA -0.595 57.613 58.000 0.347 0.000 1.142 179 F CB 0.488 39.671 39.000 0.305 0.000 1.275 179 F HN 0.494 nan 8.300 nan 0.000 0.544 180 N N 1.310 120.225 118.700 0.358 0.000 2.292 180 N HA -0.010 4.730 4.740 -0.001 0.000 0.258 180 N C -1.018 174.641 175.510 0.249 0.000 1.261 180 N CA 0.541 53.711 53.050 0.200 0.000 0.845 180 N CB -0.181 38.387 38.487 0.135 0.000 1.064 180 N HN 0.432 nan 8.380 nan 0.000 0.471 181 H N -0.672 118.364 119.070 -0.056 0.000 2.934 181 H HA 0.430 4.986 4.556 -0.001 0.000 0.340 181 H C -1.068 174.185 175.328 -0.124 0.000 1.008 181 H CA -0.838 55.064 56.048 -0.243 0.000 1.317 181 H CB 0.925 30.196 29.762 -0.818 0.000 1.670 181 H HN 0.397 nan 8.280 nan 0.000 0.516 182 E N 2.002 122.210 120.200 0.013 0.000 2.254 182 E HA 0.616 4.966 4.350 -0.001 0.000 0.258 182 E C 0.129 176.771 176.600 0.069 0.000 1.033 182 E CA -0.874 55.517 56.400 -0.016 0.000 0.893 182 E CB 2.231 31.903 29.700 -0.046 0.000 1.204 182 E HN 0.795 nan 8.360 nan 0.000 0.425 183 S N -1.844 113.920 115.700 0.106 0.000 2.669 183 S HA 0.316 4.786 4.470 -0.001 0.000 0.266 183 S C -2.626 172.098 174.600 0.207 0.000 1.149 183 S CA -0.895 57.416 58.200 0.186 0.000 0.842 183 S CB 1.041 64.366 63.200 0.208 0.000 1.160 183 S HN 0.120 nan 8.310 nan 0.000 0.487 184 P HA 0.266 nan 4.420 nan 0.000 0.229 184 P C 0.955 178.396 177.300 0.235 0.000 1.160 184 P CA 0.555 63.787 63.100 0.220 0.000 0.777 184 P CB -0.058 31.774 31.700 0.220 0.000 0.814 185 L N -1.825 119.496 121.223 0.165 0.000 2.591 185 L HA 0.147 4.486 4.340 -0.001 0.000 0.228 185 L C 1.199 178.161 176.870 0.153 0.000 1.133 185 L CA -0.420 54.455 54.840 0.060 0.000 0.880 185 L CB -0.366 41.486 42.059 -0.346 0.000 1.033 185 L HN -0.115 nan 8.230 nan 0.000 0.450 186 R N 1.943 122.541 120.500 0.164 0.000 2.638 186 R HA 0.086 4.426 4.340 -0.001 0.000 0.268 186 R C 0.470 176.945 176.300 0.293 0.000 1.006 186 R CA 0.239 56.440 56.100 0.168 0.000 1.088 186 R CB 0.240 30.606 30.300 0.110 0.000 0.950 186 R HN 0.123 nan 8.270 nan 0.000 0.419 187 G N 3.627 112.688 108.800 0.435 0.000 2.432 187 G HA2 0.198 4.158 3.960 -0.001 0.000 0.239 187 G HA3 0.198 4.158 3.960 -0.001 0.000 0.239 187 G C 0.780 175.831 174.900 0.252 0.000 1.291 187 G CA -0.128 45.207 45.100 0.392 0.000 0.863 187 G HN 0.763 nan 8.290 nan 0.000 0.560 188 I N -0.427 120.178 120.570 0.057 0.000 3.083 188 I HA 0.031 4.201 4.170 -0.001 0.000 0.273 188 I C 1.659 177.734 176.117 -0.069 0.000 1.297 188 I CA 0.745 62.014 61.300 -0.052 0.000 1.452 188 I CB -0.502 37.361 38.000 -0.229 0.000 1.078 188 I HN 0.456 nan 8.210 nan 0.000 0.484 189 E N 0.977 121.089 120.200 -0.146 0.000 2.112 189 E HA 0.082 4.432 4.350 -0.001 0.000 0.190 189 E C 0.465 176.902 176.600 -0.271 0.000 0.979 189 E CA 0.496 56.719 56.400 -0.296 0.000 0.814 189 E CB -0.287 29.123 29.700 -0.484 0.000 0.762 189 E HN 0.419 nan 8.360 nan 0.000 0.460 190 F N 0.171 120.175 119.950 0.090 0.000 2.496 190 F HA -0.014 4.512 4.527 -0.001 0.000 0.344 190 F C 1.785 177.585 175.800 -0.000 0.000 1.155 190 F CA -0.335 57.703 58.000 0.062 0.000 1.302 190 F CB 0.301 39.336 39.000 0.058 0.000 1.159 190 F HN -0.240 nan 8.300 nan 0.000 0.595 191 V N 1.840 121.866 119.914 0.187 0.000 2.282 191 V HA -0.317 3.802 4.120 -0.001 0.000 0.249 191 V C 2.167 178.211 176.094 -0.083 0.000 1.057 191 V CA 2.867 65.189 62.300 0.038 0.000 1.032 191 V CB -0.657 31.211 31.823 0.076 0.000 0.645 191 V HN 1.087 nan 8.190 nan 0.000 0.447 192 T N -0.637 113.798 114.554 -0.197 0.000 2.595 192 T HA -0.327 4.023 4.350 -0.001 0.000 0.264 192 T C 1.945 176.579 174.700 -0.110 0.000 1.058 192 T CA 1.808 63.620 62.100 -0.479 0.000 1.166 192 T CB -0.718 67.772 68.868 -0.630 0.000 0.863 192 T HN 0.415 nan 8.240 nan 0.000 0.415 193 R N 1.783 122.296 120.500 0.021 0.000 2.200 193 R HA 0.054 4.393 4.340 -0.001 0.000 0.234 193 R C 2.363 178.727 176.300 0.108 0.000 1.127 193 R CA 1.587 57.745 56.100 0.096 0.000 0.989 193 R CB -0.573 29.810 30.300 0.139 0.000 0.869 193 R HN 0.667 nan 8.270 nan 0.000 0.459 194 K N 0.133 120.575 120.400 0.069 0.000 1.984 194 K HA -0.086 4.233 4.320 -0.001 0.000 0.209 194 K C 1.935 178.576 176.600 0.068 0.000 1.046 194 K CA 1.807 58.132 56.287 0.063 0.000 0.934 194 K CB -0.216 32.278 32.500 -0.010 0.000 0.717 194 K HN 0.192 nan 8.250 nan 0.000 0.438 195 I N 1.479 122.074 120.570 0.042 0.000 2.151 195 I HA -0.334 3.835 4.170 -0.001 0.000 0.243 195 I C 2.571 178.734 176.117 0.077 0.000 1.080 195 I CA 2.080 63.421 61.300 0.069 0.000 1.339 195 I CB -0.745 37.344 38.000 0.149 0.000 1.039 195 I HN 0.493 nan 8.210 nan 0.000 0.409 196 T N -2.055 112.566 114.554 0.113 0.000 2.904 196 T HA -0.233 4.117 4.350 -0.001 0.000 0.267 196 T C 1.860 176.593 174.700 0.056 0.000 1.059 196 T CA 0.862 63.006 62.100 0.073 0.000 1.137 196 T CB -0.670 68.255 68.868 0.096 0.000 0.879 196 T HN 0.381 nan 8.240 nan 0.000 0.467 197 Y N 1.488 121.773 120.300 -0.026 0.000 2.457 197 Y HA 0.216 4.765 4.550 -0.001 0.000 0.292 197 Y C 2.704 178.567 175.900 -0.062 0.000 1.125 197 Y CA 0.413 58.482 58.100 -0.053 0.000 1.254 197 Y CB -0.417 38.014 38.460 -0.049 0.000 1.012 197 Y HN 0.329 nan 8.280 nan 0.000 0.555 198 S N -0.415 115.225 115.700 -0.101 0.000 2.336 198 S HA -0.097 4.372 4.470 -0.001 0.000 0.216 198 S C 2.033 176.532 174.600 -0.169 0.000 1.032 198 S CA 1.197 59.307 58.200 -0.149 0.000 0.973 198 S CB -0.560 62.610 63.200 -0.050 0.000 0.888 198 S HN 0.488 nan 8.310 nan 0.000 0.455 199 L N 1.522 122.677 121.223 -0.113 0.000 2.079 199 L HA -0.076 4.264 4.340 -0.001 0.000 0.210 199 L C 2.567 179.329 176.870 -0.180 0.000 1.081 199 L CA 1.225 56.000 54.840 -0.108 0.000 0.752 199 L CB -0.698 41.315 42.059 -0.076 0.000 0.896 199 L HN 0.423 nan 8.230 nan 0.000 0.433 200 A N -0.411 122.249 122.820 -0.267 0.000 2.258 200 A HA -0.030 4.290 4.320 -0.001 0.000 0.206 200 A C 2.021 179.340 177.584 -0.442 0.000 1.222 200 A CA 0.786 52.561 52.037 -0.437 0.000 0.822 200 A CB -0.413 18.354 19.000 -0.388 0.000 0.804 200 A HN 0.451 nan 8.150 nan 0.000 0.483 201 R N -1.770 118.566 120.500 -0.274 0.000 2.756 201 R HA 0.323 4.663 4.340 -0.001 0.000 0.170 201 R C 1.576 177.850 176.300 -0.044 0.000 0.800 201 R CA 0.267 56.266 56.100 -0.169 0.000 1.052 201 R CB -0.173 29.966 30.300 -0.268 0.000 1.437 201 R HN 0.395 nan 8.270 nan 0.000 0.607 202 I N 2.099 122.633 120.570 -0.061 0.000 2.118 202 I HA -0.307 3.863 4.170 -0.001 0.000 0.241 202 I C 1.146 177.282 176.117 0.030 0.000 1.070 202 I CA 1.646 62.936 61.300 -0.017 0.000 1.327 202 I CB -0.163 37.823 38.000 -0.024 0.000 1.034 202 I HN 0.103 nan 8.210 nan 0.000 0.405 203 K N -0.330 120.104 120.400 0.056 0.000 2.589 203 K HA 0.024 4.343 4.320 -0.001 0.000 0.204 203 K C 0.075 176.884 176.600 0.350 0.000 1.029 203 K CA 0.360 56.728 56.287 0.135 0.000 1.177 203 K CB 0.070 32.635 32.500 0.110 0.000 0.902 203 K HN 0.436 nan 8.250 nan 0.000 0.501 204 Y N -0.717 119.547 120.300 -0.060 0.000 2.779 204 Y HA 0.116 4.666 4.550 -0.001 0.000 0.251 204 Y C 1.179 177.047 175.900 -0.053 0.000 1.145 204 Y CA -0.455 57.610 58.100 -0.058 0.000 1.201 204 Y CB 1.617 40.034 38.460 -0.072 0.000 1.281 204 Y HN 0.297 nan 8.280 nan 0.000 0.563 205 G N 1.143 109.974 108.800 0.052 0.000 2.180 205 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.263 205 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.263 205 G C 0.486 175.391 174.900 0.008 0.000 0.989 205 G CA 0.826 45.931 45.100 0.008 0.000 0.692 205 G HN 0.435 nan 8.290 nan 0.000 0.526 206 L N -0.455 120.779 121.223 0.019 0.000 2.848 206 L HA 0.498 4.838 4.340 -0.001 0.000 0.240 206 L C 0.633 177.488 176.870 -0.025 0.000 1.232 206 L CA 0.277 55.113 54.840 -0.006 0.000 1.031 206 L CB 0.352 42.403 42.059 -0.013 0.000 1.338 206 L HN 0.509 nan 8.230 nan 0.000 0.509 207 Q N -1.223 118.567 119.800 -0.017 0.000 2.994 207 Q HA 0.047 4.386 4.340 -0.001 0.000 0.287 207 Q C -1.126 174.867 176.000 -0.011 0.000 0.916 207 Q CA -0.540 55.251 55.803 -0.021 0.000 0.806 207 Q CB 1.403 30.115 28.738 -0.043 0.000 1.711 207 Q HN 0.005 nan 8.270 nan 0.000 0.477 208 D N 0.311 120.707 120.400 -0.006 0.000 2.458 208 D HA 0.154 4.793 4.640 -0.001 0.000 0.252 208 D C 0.342 176.642 176.300 0.000 0.000 1.221 208 D CA 1.357 55.356 54.000 -0.000 0.000 0.985 208 D CB 0.117 40.920 40.800 0.005 0.000 1.050 208 D HN 0.527 nan 8.370 nan 0.000 0.411 209 K N 0.039 120.441 120.400 0.004 0.000 2.209 209 K HA 0.650 4.969 4.320 -0.001 0.000 0.252 209 K C -1.077 175.524 176.600 0.002 0.000 1.062 209 K CA -0.546 55.745 56.287 0.006 0.000 1.003 209 K CB 0.004 32.513 32.500 0.015 0.000 1.495 209 K HN 0.107 nan 8.250 nan 0.000 0.641 210 L N 0.883 122.110 121.223 0.005 0.000 2.406 210 L HA 0.569 4.908 4.340 -0.001 0.000 0.270 210 L C -1.365 175.505 176.870 0.000 0.000 0.982 210 L CA -0.749 54.087 54.840 -0.006 0.000 0.843 210 L CB 1.598 43.652 42.059 -0.008 0.000 1.225 210 L HN 0.351 nan 8.230 nan 0.000 0.412 211 V N 6.442 126.353 119.914 -0.005 0.000 2.407 211 V HA 0.533 4.653 4.120 -0.001 0.000 0.278 211 V C 0.127 176.153 176.094 -0.114 0.000 1.037 211 V CA -0.338 61.979 62.300 0.027 0.000 0.900 211 V CB 1.229 33.149 31.823 0.161 0.000 0.983 211 V HN 0.649 nan 8.190 nan 0.000 0.459 212 L N 3.147 124.342 121.223 -0.047 0.000 2.309 212 L HA 0.748 5.087 4.340 -0.001 0.000 0.261 212 L C 1.124 178.034 176.870 0.066 0.000 1.021 212 L CA -0.495 54.274 54.840 -0.118 0.000 0.823 212 L CB 2.055 44.087 42.059 -0.045 0.000 1.366 212 L HN 0.676 nan 8.230 nan 0.000 0.423 213 G N -0.124 108.731 108.800 0.091 0.000 2.908 213 G HA2 -0.056 3.903 3.960 -0.001 0.000 0.188 213 G HA3 -0.056 3.903 3.960 -0.001 0.000 0.188 213 G C -0.017 174.960 174.900 0.128 0.000 1.903 213 G CA -0.054 45.168 45.100 0.203 0.000 0.883 213 G HN 0.569 nan 8.290 nan 0.000 0.515 214 N N 0.786 119.556 118.700 0.117 0.000 2.405 214 N HA 0.212 4.951 4.740 -0.001 0.000 0.260 214 N C 0.630 176.199 175.510 0.098 0.000 1.152 214 N CA -0.016 53.091 53.050 0.096 0.000 0.948 214 N CB 0.381 38.921 38.487 0.088 0.000 1.111 214 N HN 0.170 nan 8.380 nan 0.000 0.485 215 L N 2.649 123.929 121.223 0.094 0.000 2.737 215 L HA 0.258 4.597 4.340 -0.001 0.000 0.236 215 L C 0.670 177.604 176.870 0.106 0.000 1.219 215 L CA -0.073 54.831 54.840 0.107 0.000 1.021 215 L CB -0.294 41.823 42.059 0.098 0.000 1.291 215 L HN 0.557 nan 8.230 nan 0.000 0.470 216 N N 0.345 119.099 118.700 0.089 0.000 2.211 216 N HA 0.124 4.863 4.740 -0.001 0.000 0.216 216 N C 0.848 176.391 175.510 0.054 0.000 1.240 216 N CA 0.048 53.141 53.050 0.071 0.000 0.895 216 N CB 0.760 39.279 38.487 0.053 0.000 1.102 216 N HN 0.143 nan 8.380 nan 0.000 0.498 217 A N 2.360 125.215 122.820 0.057 0.000 2.517 217 A HA -0.014 4.306 4.320 -0.001 0.000 0.284 217 A C 0.323 177.889 177.584 -0.030 0.000 1.195 217 A CA 0.322 52.373 52.037 0.025 0.000 0.873 217 A CB -0.637 18.389 19.000 0.044 0.000 1.055 217 A HN 0.085 nan 8.150 nan 0.000 0.538 218 K N 2.599 122.966 120.400 -0.054 0.000 2.416 218 K HA 0.198 4.517 4.320 -0.001 0.000 0.283 218 K C 0.031 176.486 176.600 -0.241 0.000 1.037 218 K CA 0.185 56.400 56.287 -0.120 0.000 0.995 218 K CB 0.488 32.932 32.500 -0.094 0.000 0.938 218 K HN 0.536 nan 8.250 nan 0.000 0.475 219 R N 2.153 122.359 120.500 -0.490 0.000 2.621 219 R HA 0.144 4.483 4.340 -0.001 0.000 0.292 219 R C -1.009 174.866 176.300 -0.710 0.000 0.969 219 R CA -0.788 54.855 56.100 -0.762 0.000 0.887 219 R CB 1.560 30.994 30.300 -1.442 0.000 1.180 219 R HN 0.656 nan 8.270 nan 0.000 0.450 220 D N 2.904 123.092 120.400 -0.353 0.000 2.365 220 D HA 0.087 4.726 4.640 -0.001 0.000 0.237 220 D C -0.677 175.643 176.300 0.033 0.000 1.190 220 D CA 0.031 53.971 54.000 -0.101 0.000 0.867 220 D CB 0.494 41.283 40.800 -0.017 0.000 1.050 220 D HN 0.244 nan 8.370 nan 0.000 0.491 221 W N 3.150 124.600 121.300 0.250 0.000 2.478 221 W HA 0.541 5.201 4.660 -0.001 0.000 0.318 221 W C 0.426 177.143 176.519 0.330 0.000 1.062 221 W CA -0.942 56.578 57.345 0.291 0.000 1.210 221 W CB 1.981 31.672 29.460 0.386 0.000 1.325 221 W HN 0.357 nan 8.180 nan 0.000 0.496 222 G N 1.458 110.533 108.800 0.459 0.000 3.042 222 G HA2 0.456 4.415 3.960 -0.001 0.000 0.278 222 G HA3 0.456 4.415 3.960 -0.001 0.000 0.278 222 G C -2.375 172.668 174.900 0.239 0.000 1.371 222 G CA -0.651 44.672 45.100 0.370 0.000 1.009 222 G HN 0.246 nan 8.290 nan 0.000 0.523 223 Y N 1.407 121.790 120.300 0.138 0.000 2.385 223 Y HA 0.497 5.046 4.550 -0.001 0.000 0.341 223 Y C 1.316 177.231 175.900 0.025 0.000 0.965 223 Y CA -0.600 57.544 58.100 0.073 0.000 1.180 223 Y CB 1.063 39.579 38.460 0.092 0.000 1.139 223 Y HN 0.706 nan 8.280 nan 0.000 0.502 224 A N 7.296 129.955 122.820 -0.268 0.000 1.906 224 A HA -0.266 4.053 4.320 -0.001 0.000 0.222 224 A C -0.552 176.828 177.584 -0.340 0.000 1.282 224 A CA 2.499 54.425 52.037 -0.184 0.000 0.675 224 A CB -1.902 17.085 19.000 -0.021 0.000 0.838 224 A HN 0.719 nan 8.150 nan 0.000 0.469 225 P HA -0.154 nan 4.420 nan 0.000 0.216 225 P C 1.143 178.356 177.300 -0.145 0.000 1.150 225 P CA 1.679 64.364 63.100 -0.692 0.000 0.843 225 P CB -0.098 31.032 31.700 -0.949 0.000 0.787 226 E N -2.201 118.051 120.200 0.087 0.000 2.152 226 E HA -0.159 4.190 4.350 -0.001 0.000 0.192 226 E C 1.703 178.612 176.600 0.516 0.000 0.983 226 E CA 0.820 57.443 56.400 0.371 0.000 0.818 226 E CB -0.412 29.584 29.700 0.493 0.000 0.758 226 E HN 0.327 nan 8.360 nan 0.000 0.467 227 Y N 0.059 120.415 120.300 0.093 0.000 2.314 227 Y HA -0.144 4.405 4.550 -0.001 0.000 0.293 227 Y C 2.374 178.151 175.900 -0.204 0.000 1.129 227 Y CA 0.832 58.852 58.100 -0.133 0.000 1.201 227 Y CB -0.548 37.659 38.460 -0.421 0.000 0.999 227 Y HN 0.004 nan 8.280 nan 0.000 0.541 228 V N -1.775 118.145 119.914 0.010 0.000 2.970 228 V HA -0.132 3.988 4.120 -0.001 0.000 0.260 228 V C 1.824 177.883 176.094 -0.058 0.000 1.100 228 V CA 1.775 64.027 62.300 -0.079 0.000 1.122 228 V CB -0.518 31.262 31.823 -0.071 0.000 0.721 228 V HN 0.416 nan 8.190 nan 0.000 0.483 229 E N 1.371 121.600 120.200 0.049 0.000 2.072 229 E HA -0.121 4.229 4.350 -0.001 0.000 0.190 229 E C 2.194 178.889 176.600 0.158 0.000 0.982 229 E CA 1.290 57.788 56.400 0.164 0.000 0.803 229 E CB -0.281 29.579 29.700 0.268 0.000 0.755 229 E HN 0.662 nan 8.360 nan 0.000 0.453 230 A N 1.142 123.912 122.820 -0.083 0.000 1.902 230 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 230 A C 2.212 179.653 177.584 -0.239 0.000 1.181 230 A CA 1.797 53.601 52.037 -0.388 0.000 0.623 230 A CB -0.542 17.846 19.000 -1.020 0.000 0.818 230 A HN 0.318 nan 8.150 nan 0.000 0.443 231 M N -2.460 116.994 119.600 -0.243 0.000 2.065 231 M HA -0.180 4.299 4.480 -0.001 0.000 0.259 231 M C 2.173 178.440 176.300 -0.055 0.000 1.069 231 M CA 2.095 57.182 55.300 -0.355 0.000 1.110 231 M CB -0.545 31.667 32.600 -0.647 0.000 1.328 231 M HN 0.724 nan 8.290 nan 0.000 0.405 232 W N 1.569 122.785 121.300 -0.140 0.000 2.338 232 W HA -0.159 4.501 4.660 -0.001 0.000 0.304 232 W C 1.813 178.356 176.519 0.040 0.000 1.212 232 W CA 1.428 58.762 57.345 -0.018 0.000 1.264 232 W CB -0.424 28.972 29.460 -0.107 0.000 1.142 232 W HN 0.059 nan 8.180 nan 0.000 0.512 233 L N 0.756 121.879 121.223 -0.167 0.000 1.989 233 L HA -0.312 4.028 4.340 -0.001 0.000 0.211 233 L C 2.809 179.504 176.870 -0.293 0.000 1.071 233 L CA 2.366 56.993 54.840 -0.355 0.000 0.749 233 L CB -0.950 41.046 42.059 -0.104 0.000 0.890 233 L HN 0.169 nan 8.230 nan 0.000 0.431 234 M N -2.566 116.928 119.600 -0.176 0.000 2.279 234 M HA -0.195 4.285 4.480 -0.001 0.000 0.264 234 M C 2.037 178.423 176.300 0.144 0.000 1.062 234 M CA 1.575 56.857 55.300 -0.029 0.000 1.099 234 M CB -0.472 32.194 32.600 0.109 0.000 1.394 234 M HN 0.160 nan 8.290 nan 0.000 0.426 235 M N 0.593 120.235 119.600 0.070 0.000 2.476 235 M HA -0.030 4.449 4.480 -0.001 0.000 0.262 235 M C 1.369 177.620 176.300 -0.081 0.000 1.079 235 M CA 1.141 56.513 55.300 0.119 0.000 1.104 235 M CB -0.766 31.849 32.600 0.025 0.000 1.409 235 M HN 0.409 nan 8.290 nan 0.000 0.467 236 Q N -0.297 119.368 119.800 -0.226 0.000 2.319 236 Q HA 0.149 4.488 4.340 -0.001 0.000 0.202 236 Q C 0.371 176.316 176.000 -0.091 0.000 0.896 236 Q CA 0.220 55.855 55.803 -0.279 0.000 0.942 236 Q CB 0.167 28.553 28.738 -0.586 0.000 1.083 236 Q HN 0.433 nan 8.270 nan 0.000 0.510 237 Q N 1.457 121.299 119.800 0.071 0.000 2.394 237 Q HA 0.065 4.405 4.340 -0.001 0.000 0.248 237 Q C -1.294 174.848 176.000 0.237 0.000 0.992 237 Q CA -1.287 54.599 55.803 0.139 0.000 0.888 237 Q CB 0.177 29.023 28.738 0.179 0.000 1.257 237 Q HN 0.040 nan 8.270 nan 0.000 0.462 238 P HA -0.120 nan 4.420 nan 0.000 0.218 238 P C -0.200 177.245 177.300 0.242 0.000 1.149 238 P CA 1.393 64.592 63.100 0.165 0.000 0.817 238 P CB 0.664 32.420 31.700 0.093 0.000 0.785 239 E N 0.233 120.535 120.200 0.170 0.000 2.266 239 E HA 0.373 4.723 4.350 -0.001 0.000 0.268 239 E C -2.490 173.989 176.600 -0.202 0.000 0.879 239 E CA -2.704 53.709 56.400 0.021 0.000 0.762 239 E CB 1.926 31.622 29.700 -0.008 0.000 1.199 239 E HN 0.163 nan 8.360 nan 0.000 0.422 240 P HA 0.319 nan 4.420 nan 0.000 0.275 240 P C -0.599 176.468 177.300 -0.389 0.000 1.228 240 P CA 0.011 62.563 63.100 -0.914 0.000 0.786 240 P CB 1.241 32.164 31.700 -1.294 0.000 0.927 241 D N 0.200 120.428 120.400 -0.286 0.000 2.725 241 D HA 0.249 4.888 4.640 -0.001 0.000 0.292 241 D C -1.650 174.385 176.300 -0.441 0.000 1.288 241 D CA -0.287 53.501 54.000 -0.353 0.000 0.784 241 D CB 1.228 41.781 40.800 -0.411 0.000 1.308 241 D HN 0.164 nan 8.370 nan 0.000 0.429 242 D N 0.301 120.383 120.400 -0.530 0.000 2.198 242 D HA 0.477 5.116 4.640 -0.001 0.000 0.247 242 D C -0.722 175.232 176.300 -0.576 0.000 1.010 242 D CA 0.055 53.832 54.000 -0.370 0.000 0.880 242 D CB 1.178 41.896 40.800 -0.136 0.000 1.209 242 D HN 0.252 nan 8.370 nan 0.000 0.451 243 Y N -0.703 119.617 120.300 0.034 0.000 2.504 243 Y HA 0.320 4.870 4.550 -0.001 0.000 0.344 243 Y C -0.133 175.791 175.900 0.040 0.000 1.023 243 Y CA -1.130 56.985 58.100 0.025 0.000 1.020 243 Y CB 1.700 40.148 38.460 -0.020 0.000 1.282 243 Y HN 0.005 nan 8.280 nan 0.000 0.454 244 V N 4.951 125.003 119.914 0.231 0.000 2.465 244 V HA 0.353 4.472 4.120 -0.001 0.000 0.279 244 V C -0.412 175.739 176.094 0.095 0.000 1.045 244 V CA -0.436 62.008 62.300 0.239 0.000 0.938 244 V CB 0.983 32.976 31.823 0.284 0.000 0.986 244 V HN 0.461 nan 8.190 nan 0.000 0.467 245 I N 4.808 125.410 120.570 0.053 0.000 2.439 245 I HA 0.791 4.961 4.170 -0.001 0.000 0.283 245 I C 0.160 176.229 176.117 -0.080 0.000 1.023 245 I CA -0.064 61.028 61.300 -0.346 0.000 1.100 245 I CB 1.073 38.608 38.000 -0.776 0.000 1.238 245 I HN 0.754 nan 8.210 nan 0.000 0.445 246 A N 4.141 126.953 122.820 -0.013 0.000 2.557 246 A HA 0.652 4.971 4.320 -0.001 0.000 0.292 246 A C 0.588 178.340 177.584 0.279 0.000 1.139 246 A CA 0.146 52.300 52.037 0.195 0.000 0.665 246 A CB 1.094 19.934 19.000 -0.268 0.000 1.285 246 A HN 0.624 nan 8.150 nan 0.000 0.433 247 T N -3.036 111.688 114.554 0.283 0.000 3.035 247 T HA 0.404 4.754 4.350 -0.001 0.000 0.259 247 T C 1.532 176.272 174.700 0.066 0.000 1.078 247 T CA 1.391 63.624 62.100 0.222 0.000 1.132 247 T CB -0.027 69.003 68.868 0.270 0.000 0.900 247 T HN 2.700 nan 8.240 nan 0.000 0.480 248 G N 0.975 109.750 108.800 -0.042 0.000 2.143 248 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.249 248 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.249 248 G C -0.202 174.636 174.900 -0.104 0.000 0.981 248 G CA 0.316 45.349 45.100 -0.112 0.000 0.665 248 G HN 0.888 nan 8.290 nan 0.000 0.528 249 E N -0.139 120.013 120.200 -0.081 0.000 2.272 249 E HA 0.636 4.985 4.350 -0.001 0.000 0.269 249 E C -0.489 175.983 176.600 -0.214 0.000 0.877 249 E CA -0.313 56.007 56.400 -0.133 0.000 0.755 249 E CB 1.679 31.346 29.700 -0.056 0.000 1.192 249 E HN 0.123 nan 8.360 nan 0.000 0.422 250 T N 2.438 116.774 114.554 -0.363 0.000 2.918 250 T HA 0.460 4.809 4.350 -0.001 0.000 0.286 250 T C -1.362 172.914 174.700 -0.706 0.000 1.026 250 T CA -0.434 61.427 62.100 -0.398 0.000 1.031 250 T CB 0.797 69.505 68.868 -0.266 0.000 1.046 250 T HN 0.455 nan 8.240 nan 0.000 0.479 251 H N 1.575 120.499 119.070 -0.243 0.000 3.026 251 H HA 0.283 4.838 4.556 -0.001 0.000 0.352 251 H C -0.178 175.150 175.328 -0.001 0.000 1.090 251 H CA -0.580 55.368 56.048 -0.167 0.000 1.268 251 H CB 1.582 31.049 29.762 -0.491 0.000 1.816 251 H HN 0.850 nan 8.280 nan 0.000 0.518 252 T N -1.117 113.560 114.554 0.205 0.000 2.899 252 T HA 0.152 4.502 4.350 -0.001 0.000 0.295 252 T C 1.706 176.663 174.700 0.427 0.000 1.033 252 T CA -0.629 61.594 62.100 0.205 0.000 1.084 252 T CB 0.955 69.912 68.868 0.148 0.000 0.979 252 T HN 0.257 nan 8.240 nan 0.000 0.532 253 V N 2.411 122.568 119.914 0.403 0.000 2.380 253 V HA -0.217 3.903 4.120 -0.001 0.000 0.251 253 V C 3.486 179.811 176.094 0.385 0.000 1.063 253 V CA 2.637 65.231 62.300 0.491 0.000 1.055 253 V CB -1.966 30.042 31.823 0.309 0.000 0.657 253 V HN 1.047 nan 8.190 nan 0.000 0.455 254 R N 0.366 121.033 120.500 0.279 0.000 2.080 254 R HA -0.253 4.086 4.340 -0.001 0.000 0.236 254 R C 2.097 178.548 176.300 0.251 0.000 1.137 254 R CA 2.089 58.320 56.100 0.217 0.000 0.943 254 R CB -1.314 29.082 30.300 0.159 0.000 0.846 254 R HN 0.728 nan 8.270 nan 0.000 0.431 255 E N -0.867 119.513 120.200 0.301 0.000 2.160 255 E HA -0.145 4.205 4.350 -0.001 0.000 0.195 255 E C 1.872 178.694 176.600 0.371 0.000 0.991 255 E CA 1.281 57.870 56.400 0.316 0.000 0.810 255 E CB -0.277 29.639 29.700 0.360 0.000 0.742 255 E HN 0.643 nan 8.360 nan 0.000 0.466 256 F N 1.117 121.266 119.950 0.331 0.000 2.113 256 F HA -0.201 4.326 4.527 -0.001 0.000 0.297 256 F C 2.151 177.965 175.800 0.024 0.000 1.103 256 F CA 1.021 59.142 58.000 0.201 0.000 1.248 256 F CB -0.055 39.004 39.000 0.098 0.000 0.999 256 F HN -0.209 nan 8.300 nan 0.000 0.475 257 V N 0.759 120.859 119.914 0.310 0.000 2.287 257 V HA -0.311 3.809 4.120 -0.001 0.000 0.248 257 V C 2.727 178.835 176.094 0.024 0.000 1.053 257 V CA 2.391 64.787 62.300 0.159 0.000 1.027 257 V CB -1.913 30.001 31.823 0.152 0.000 0.646 257 V HN 0.541 nan 8.190 nan 0.000 0.447 258 E N 0.981 121.207 120.200 0.043 0.000 2.035 258 E HA -0.363 3.986 4.350 -0.001 0.000 0.204 258 E C 2.104 178.666 176.600 -0.064 0.000 1.025 258 E CA 2.266 58.671 56.400 0.007 0.000 0.835 258 E CB -0.732 28.993 29.700 0.042 0.000 0.764 258 E HN 0.755 nan 8.360 nan 0.000 0.457 259 K N -0.247 120.077 120.400 -0.127 0.000 2.057 259 K HA 0.122 4.442 4.320 -0.001 0.000 0.206 259 K C 2.675 179.108 176.600 -0.278 0.000 1.050 259 K CA 0.949 57.107 56.287 -0.215 0.000 0.935 259 K CB -0.223 32.088 32.500 -0.316 0.000 0.715 259 K HN 0.364 nan 8.250 nan 0.000 0.439 260 A N 1.681 124.272 122.820 -0.380 0.000 1.978 260 A HA -0.154 4.166 4.320 -0.001 0.000 0.220 260 A C 2.359 179.841 177.584 -0.171 0.000 1.170 260 A CA 1.961 53.791 52.037 -0.344 0.000 0.636 260 A CB -0.611 18.177 19.000 -0.353 0.000 0.810 260 A HN 0.358 nan 8.150 nan 0.000 0.448 261 A N -0.607 122.145 122.820 -0.113 0.000 1.930 261 A HA -0.046 4.273 4.320 -0.001 0.000 0.215 261 A C 2.125 179.669 177.584 -0.067 0.000 1.176 261 A CA 1.625 53.622 52.037 -0.067 0.000 0.632 261 A CB -0.374 18.605 19.000 -0.034 0.000 0.819 261 A HN 0.357 nan 8.150 nan 0.000 0.445 262 K N 0.642 120.995 120.400 -0.079 0.000 2.044 262 K HA -0.143 4.176 4.320 -0.001 0.000 0.210 262 K C 1.511 178.070 176.600 -0.069 0.000 1.049 262 K CA 1.791 58.038 56.287 -0.067 0.000 0.927 262 K CB -0.510 31.944 32.500 -0.077 0.000 0.713 262 K HN 0.558 nan 8.250 nan 0.000 0.443 263 I N 0.451 120.964 120.570 -0.095 0.000 3.164 263 I HA -0.180 3.989 4.170 -0.001 0.000 0.278 263 I C 1.697 177.777 176.117 -0.063 0.000 1.320 263 I CA 0.758 62.005 61.300 -0.087 0.000 1.422 263 I CB -0.177 37.753 38.000 -0.117 0.000 1.066 263 I HN 0.139 nan 8.210 nan 0.000 0.503 264 A N 0.264 123.053 122.820 -0.051 0.000 2.427 264 A HA 0.563 4.882 4.320 -0.001 0.000 0.225 264 A C 1.114 178.697 177.584 -0.002 0.000 1.257 264 A CA 0.465 52.486 52.037 -0.026 0.000 0.985 264 A CB 0.565 19.540 19.000 -0.042 0.000 1.136 264 A HN 0.391 nan 8.150 nan 0.000 0.538 265 G N -1.719 107.072 108.800 -0.014 0.000 2.698 265 G HA2 0.505 4.464 3.960 -0.001 0.000 0.360 265 G HA3 0.505 4.464 3.960 -0.001 0.000 0.360 265 G C -0.552 174.344 174.900 -0.007 0.000 1.005 265 G CA -0.349 44.747 45.100 -0.007 0.000 1.293 265 G HN 1.887 nan 8.290 nan 0.000 0.590 266 F N -1.762 118.181 119.950 -0.013 0.000 2.669 266 F HA 0.862 5.389 4.527 -0.001 0.000 0.315 266 F C -0.263 175.532 175.800 -0.009 0.000 1.109 266 F CA -0.038 57.957 58.000 -0.008 0.000 1.028 266 F CB 0.650 39.645 39.000 -0.009 0.000 1.287 266 F HN 1.510 nan 8.300 nan 0.000 0.452 267 D N 1.476 121.874 120.400 -0.002 0.000 2.446 267 D HA 0.813 5.453 4.640 -0.001 0.000 0.251 267 D C 0.176 176.481 176.300 0.007 0.000 1.137 267 D CA 0.092 54.092 54.000 0.001 0.000 0.890 267 D CB 0.776 41.576 40.800 0.001 0.000 1.071 267 D HN 2.327 nan 8.370 nan 0.000 0.528 268 I N -0.574 120.002 120.570 0.011 0.000 3.110 268 I HA 0.497 4.666 4.170 -0.001 0.000 0.305 268 I C 0.975 177.104 176.117 0.020 0.000 1.232 268 I CA 0.788 62.100 61.300 0.019 0.000 1.431 268 I CB -0.341 37.676 38.000 0.028 0.000 1.320 268 I HN 1.121 nan 8.210 nan 0.000 0.583 269 E N 3.743 123.957 120.200 0.023 0.000 3.832 269 E HA 0.469 4.819 4.350 -0.001 0.000 0.250 269 E C -0.250 176.365 176.600 0.026 0.000 1.215 269 E CA 0.091 56.505 56.400 0.022 0.000 1.179 269 E CB -0.200 29.511 29.700 0.018 0.000 1.270 269 E HN 2.528 nan 8.360 nan 0.000 0.405 270 W N 0.502 121.821 121.300 0.031 0.000 2.858 270 W HA 0.525 5.184 4.660 -0.001 0.000 0.382 270 W C 0.228 176.765 176.519 0.031 0.000 1.324 270 W CA -0.048 57.318 57.345 0.036 0.000 1.444 270 W CB -0.897 28.588 29.460 0.042 0.000 1.577 270 W HN 1.374 nan 8.180 nan 0.000 0.532 271 V N 4.075 124.006 119.914 0.029 0.000 2.378 271 V HA 0.923 5.042 4.120 -0.001 0.000 0.288 271 V C 0.587 176.697 176.094 0.027 0.000 1.016 271 V CA -0.477 61.839 62.300 0.025 0.000 0.840 271 V CB 1.139 32.975 31.823 0.022 0.000 0.994 271 V HN 2.476 nan 8.190 nan 0.000 0.431 272 G N 2.875 111.690 108.800 0.026 0.000 3.355 272 G HA2 0.583 4.543 3.960 -0.001 0.000 0.686 272 G HA3 0.583 4.543 3.960 -0.001 0.000 0.686 272 G C -0.613 174.305 174.900 0.030 0.000 1.097 272 G CA 0.298 45.414 45.100 0.026 0.000 0.881 272 G HN 2.241 nan 8.290 nan 0.000 0.550 273 E N 0.326 120.543 120.200 0.028 0.000 2.216 273 E HA 1.013 5.362 4.350 -0.001 0.000 0.279 273 E C 1.399 178.017 176.600 0.030 0.000 0.997 273 E CA 0.998 57.417 56.400 0.030 0.000 0.817 273 E CB 1.464 31.180 29.700 0.027 0.000 1.096 273 E HN 2.748 nan 8.360 nan 0.000 0.393 274 G N -1.320 107.500 108.800 0.035 0.000 2.526 274 G HA2 0.233 4.192 3.960 -0.001 0.000 0.250 274 G HA3 0.233 4.192 3.960 -0.001 0.000 0.250 274 G C 1.323 176.246 174.900 0.038 0.000 1.289 274 G CA 0.717 45.837 45.100 0.034 0.000 0.947 274 G HN 1.910 nan 8.290 nan 0.000 0.517 275 I N -0.670 119.922 120.570 0.036 0.000 2.623 275 I HA 0.165 4.335 4.170 -0.001 0.000 0.261 275 I C 2.644 178.784 176.117 0.039 0.000 1.204 275 I CA 3.216 64.541 61.300 0.040 0.000 1.444 275 I CB -2.041 35.978 38.000 0.032 0.000 1.094 275 I HN 2.080 nan 8.210 nan 0.000 0.451 276 N N 0.657 119.377 118.700 0.033 0.000 2.314 276 N HA 0.426 5.166 4.740 -0.001 0.000 0.200 276 N C 0.857 176.387 175.510 0.033 0.000 1.135 276 N CA 0.898 53.966 53.050 0.030 0.000 0.835 276 N CB -0.605 37.896 38.487 0.024 0.000 0.989 276 N HN 1.129 nan 8.380 nan 0.000 0.478 277 E N 0.061 120.284 120.200 0.039 0.000 2.384 277 E HA 0.533 4.883 4.350 -0.001 0.000 0.266 277 E C 0.062 176.686 176.600 0.041 0.000 1.012 277 E CA 0.097 56.522 56.400 0.041 0.000 0.901 277 E CB -0.193 29.536 29.700 0.048 0.000 0.967 277 E HN 1.113 nan 8.360 nan 0.000 0.435 278 K N 0.704 121.127 120.400 0.037 0.000 2.535 278 K HA 0.745 5.064 4.320 -0.001 0.000 0.251 278 K C -0.017 176.603 176.600 0.033 0.000 0.942 278 K CA -0.309 55.998 56.287 0.035 0.000 0.798 278 K CB 1.615 34.132 32.500 0.030 0.000 1.267 278 K HN 1.293 nan 8.250 nan 0.000 0.434 279 G N 0.538 109.359 108.800 0.034 0.000 2.415 279 G HA2 0.674 4.634 3.960 -0.001 0.000 0.317 279 G HA3 0.674 4.634 3.960 -0.001 0.000 0.317 279 G C -0.078 174.837 174.900 0.025 0.000 1.152 279 G CA 0.321 45.440 45.100 0.032 0.000 0.956 279 G HN 1.578 nan 8.290 nan 0.000 0.458 280 I N 1.065 121.647 120.570 0.021 0.000 2.577 280 I HA 0.679 4.849 4.170 -0.001 0.000 0.305 280 I C -0.039 176.087 176.117 0.014 0.000 0.986 280 I CA -1.330 59.979 61.300 0.016 0.000 1.189 280 I CB 1.599 39.608 38.000 0.015 0.000 1.355 280 I HN 0.578 nan 8.210 nan 0.000 0.476 281 D N 3.504 123.910 120.400 0.011 0.000 2.338 281 D HA 0.453 5.093 4.640 -0.001 0.000 0.255 281 D C 1.223 177.527 176.300 0.007 0.000 1.237 281 D CA 0.457 54.462 54.000 0.008 0.000 0.883 281 D CB 0.939 41.742 40.800 0.005 0.000 1.087 281 D HN 0.832 nan 8.370 nan 0.000 0.485 282 R N 2.525 123.029 120.500 0.007 0.000 2.514 282 R HA 0.133 4.472 4.340 -0.001 0.000 0.216 282 R C 0.969 177.271 176.300 0.004 0.000 1.295 282 R CA 1.298 57.402 56.100 0.006 0.000 1.246 282 R CB -1.655 28.649 30.300 0.007 0.000 1.057 282 R HN 0.710 nan 8.270 nan 0.000 0.490 283 N N -1.624 117.078 118.700 0.003 0.000 3.261 283 N HA 0.204 4.944 4.740 -0.001 0.000 0.217 283 N C 2.209 177.719 175.510 0.000 0.000 1.152 283 N CA 0.656 53.707 53.050 0.001 0.000 1.153 283 N CB -0.560 37.927 38.487 -0.001 0.000 1.474 283 N HN 0.462 nan 8.380 nan 0.000 0.577 284 T N -0.189 114.365 114.554 0.000 0.000 3.400 284 T HA 0.471 4.821 4.350 -0.001 0.000 0.254 284 T C 1.757 176.458 174.700 0.001 0.000 1.153 284 T CA 1.011 63.111 62.100 -0.000 0.000 1.012 284 T CB -1.369 67.498 68.868 -0.001 0.000 0.994 284 T HN 1.752 nan 8.240 nan 0.000 0.555 285 G N 0.158 108.960 108.800 0.002 0.000 2.402 285 G HA2 0.117 4.076 3.960 -0.001 0.000 0.300 285 G HA3 0.117 4.076 3.960 -0.001 0.000 0.300 285 G C 0.218 175.120 174.900 0.005 0.000 0.987 285 G CA 0.931 46.033 45.100 0.004 0.000 0.881 285 G HN 1.312 nan 8.290 nan 0.000 0.512 286 K N -1.208 119.195 120.400 0.005 0.000 2.358 286 K HA 0.970 5.290 4.320 -0.001 0.000 0.260 286 K C 0.282 176.887 176.600 0.008 0.000 0.956 286 K CA -0.054 56.236 56.287 0.006 0.000 0.834 286 K CB 1.333 33.835 32.500 0.004 0.000 1.102 286 K HN 1.823 nan 8.250 nan 0.000 0.431 287 V N 1.052 120.972 119.914 0.010 0.000 2.557 287 V HA 0.464 4.583 4.120 -0.001 0.000 0.301 287 V C 1.257 177.358 176.094 0.013 0.000 1.026 287 V CA 1.308 63.616 62.300 0.013 0.000 1.137 287 V CB -0.057 31.775 31.823 0.015 0.000 0.917 287 V HN 1.478 nan 8.190 nan 0.000 0.484 288 I N 4.248 124.826 120.570 0.014 0.000 4.240 288 I HA 0.616 4.785 4.170 -0.001 0.000 0.331 288 I C 0.327 176.453 176.117 0.015 0.000 1.381 288 I CA 0.307 61.614 61.300 0.012 0.000 1.136 288 I CB -0.093 37.912 38.000 0.008 0.000 1.137 288 I HN 0.561 nan 8.210 nan 0.000 0.411 289 V N 0.714 120.641 119.914 0.021 0.000 2.655 289 V HA 0.504 4.624 4.120 -0.001 0.000 0.301 289 V C -0.467 175.647 176.094 0.034 0.000 1.082 289 V CA -0.859 61.457 62.300 0.027 0.000 0.899 289 V CB 1.458 33.300 31.823 0.032 0.000 1.014 289 V HN 0.579 nan 8.190 nan 0.000 0.429 290 E N 2.095 122.319 120.200 0.039 0.000 2.672 290 E HA 0.883 5.233 4.350 -0.001 0.000 0.235 290 E C -1.332 175.307 176.600 0.065 0.000 0.906 290 E CA -0.687 55.743 56.400 0.050 0.000 0.973 290 E CB 2.357 32.089 29.700 0.054 0.000 1.478 290 E HN 0.425 nan 8.360 nan 0.000 0.430 291 V N -0.337 119.626 119.914 0.082 0.000 3.226 291 V HA 0.625 4.745 4.120 -0.001 0.000 0.304 291 V C -1.172 175.001 176.094 0.130 0.000 1.336 291 V CA -0.784 61.581 62.300 0.109 0.000 1.066 291 V CB 2.029 33.903 31.823 0.086 0.000 1.087 291 V HN 0.605 nan 8.190 nan 0.000 0.451 292 S N -0.417 115.379 115.700 0.160 0.000 2.602 292 S HA 0.299 4.769 4.470 -0.001 0.000 0.301 292 S C -0.081 174.571 174.600 0.086 0.000 1.091 292 S CA -0.391 57.877 58.200 0.112 0.000 0.895 292 S CB 1.612 64.880 63.200 0.113 0.000 1.090 292 S HN 0.778 nan 8.310 nan 0.000 0.449 293 E N 2.126 122.338 120.200 0.019 0.000 2.331 293 E HA -0.130 4.220 4.350 -0.001 0.000 0.199 293 E C 1.557 178.114 176.600 -0.073 0.000 1.008 293 E CA 1.317 57.714 56.400 -0.005 0.000 0.843 293 E CB -0.057 29.631 29.700 -0.020 0.000 0.761 293 E HN 0.784 nan 8.360 nan 0.000 0.507 294 E N -0.273 119.820 120.200 -0.177 0.000 2.233 294 E HA -0.206 4.143 4.350 -0.001 0.000 0.199 294 E C 0.203 176.454 176.600 -0.583 0.000 1.004 294 E CA 0.888 57.029 56.400 -0.431 0.000 0.819 294 E CB -0.046 29.266 29.700 -0.647 0.000 0.738 294 E HN 0.307 nan 8.360 nan 0.000 0.478 295 F N -1.127 118.823 119.950 0.000 0.000 2.772 295 F HA 0.255 4.782 4.527 -0.001 0.000 0.302 295 F C 0.107 175.914 175.800 0.012 0.000 1.136 295 F CA -0.217 57.787 58.000 0.007 0.000 1.322 295 F CB 0.307 39.319 39.000 0.019 0.000 0.967 295 F HN -0.036 nan 8.300 nan 0.000 0.513 296 F N 1.198 121.203 119.950 0.092 0.000 2.385 296 F HA 0.685 5.211 4.527 -0.001 0.000 0.360 296 F C 0.697 176.505 175.800 0.014 0.000 1.122 296 F CA -1.529 56.508 58.000 0.063 0.000 1.090 296 F CB 0.087 39.106 39.000 0.033 0.000 1.150 296 F HN -0.045 nan 8.300 nan 0.000 0.472 297 R N 3.844 124.362 120.500 0.030 0.000 2.641 297 R HA 0.296 4.635 4.340 -0.001 0.000 0.269 297 R C -1.362 174.876 176.300 -0.102 0.000 1.074 297 R CA -0.993 55.093 56.100 -0.025 0.000 1.133 297 R CB 0.684 31.022 30.300 0.064 0.000 1.029 297 R HN 0.638 nan 8.270 nan 0.000 0.488 298 P HA -0.180 nan 4.420 nan 0.000 0.212 298 P C -0.324 176.904 177.300 -0.121 0.000 1.178 298 P CA 1.349 64.254 63.100 -0.326 0.000 0.915 298 P CB 0.251 31.455 31.700 -0.826 0.000 0.788 299 A N -0.397 122.408 122.820 -0.025 0.000 2.664 299 A HA 0.367 4.686 4.320 -0.001 0.000 0.338 299 A C -0.248 177.428 177.584 0.153 0.000 1.280 299 A CA -0.384 51.724 52.037 0.120 0.000 0.809 299 A CB -0.225 18.918 19.000 0.238 0.000 1.114 299 A HN 0.007 nan 8.150 nan 0.000 0.479 300 E N 1.365 121.624 120.200 0.098 0.000 2.390 300 E HA 0.378 4.728 4.350 -0.001 0.000 0.261 300 E C -0.765 175.896 176.600 0.102 0.000 1.076 300 E CA 0.047 56.509 56.400 0.103 0.000 0.905 300 E CB 0.973 30.717 29.700 0.073 0.000 0.984 300 E HN 0.292 nan 8.360 nan 0.000 0.427 301 V N 5.744 125.721 119.914 0.106 0.000 2.294 301 V HA 0.118 4.237 4.120 -0.001 0.000 0.272 301 V C 0.269 176.401 176.094 0.062 0.000 1.027 301 V CA -0.618 61.737 62.300 0.093 0.000 0.823 301 V CB 0.909 32.802 31.823 0.117 0.000 1.030 301 V HN 0.743 nan 8.190 nan 0.000 0.457 302 D N 2.716 123.140 120.400 0.041 0.000 2.084 302 D HA -0.057 4.583 4.640 -0.001 0.000 0.231 302 D C 0.853 177.160 176.300 0.011 0.000 1.023 302 D CA 1.302 55.315 54.000 0.023 0.000 0.934 302 D CB 0.215 41.021 40.800 0.010 0.000 1.205 302 D HN 0.497 nan 8.370 nan 0.000 0.485 303 I N 0.393 120.965 120.570 0.004 0.000 2.472 303 I HA 0.253 4.423 4.170 -0.001 0.000 0.290 303 I C -0.998 175.135 176.117 0.028 0.000 1.016 303 I CA -0.309 60.986 61.300 -0.008 0.000 1.348 303 I CB 0.575 38.559 38.000 -0.025 0.000 1.417 303 I HN -0.007 nan 8.210 nan 0.000 0.521 304 L N 8.310 129.553 121.223 0.034 0.000 2.541 304 L HA 0.480 4.820 4.340 -0.001 0.000 0.266 304 L C -1.410 175.531 176.870 0.119 0.000 0.966 304 L CA -0.560 54.381 54.840 0.169 0.000 0.871 304 L CB 1.897 44.093 42.059 0.227 0.000 1.232 304 L HN 0.425 nan 8.230 nan 0.000 0.408 305 V N 2.844 122.770 119.914 0.020 0.000 2.610 305 V HA 0.816 4.935 4.120 -0.001 0.000 0.298 305 V C -0.214 175.579 176.094 -0.503 0.000 1.067 305 V CA 0.007 62.155 62.300 -0.252 0.000 0.894 305 V CB 1.962 33.673 31.823 -0.186 0.000 1.015 305 V HN 0.692 nan 8.190 nan 0.000 0.432 306 G N 3.571 111.720 108.800 -1.084 0.000 2.434 306 G HA2 0.360 4.320 3.960 -0.001 0.000 0.330 306 G HA3 0.360 4.320 3.960 -0.001 0.000 0.330 306 G C -0.550 174.094 174.900 -0.427 0.000 1.155 306 G CA -0.624 43.889 45.100 -0.979 0.000 0.917 306 G HN 0.722 nan 8.290 nan 0.000 0.493 307 N N 1.608 120.169 118.700 -0.230 0.000 2.699 307 N HA 0.257 4.996 4.740 -0.001 0.000 0.232 307 N C -1.896 173.601 175.510 -0.022 0.000 1.027 307 N CA -1.976 51.011 53.050 -0.104 0.000 0.920 307 N CB 1.868 40.308 38.487 -0.079 0.000 1.148 307 N HN 0.164 nan 8.380 nan 0.000 0.509 308 P HA 0.028 nan 4.420 nan 0.000 0.269 308 P C 0.738 178.116 177.300 0.129 0.000 1.461 308 P CA 0.170 63.339 63.100 0.114 0.000 0.809 308 P CB 0.238 32.083 31.700 0.242 0.000 1.503 309 E N 1.472 121.719 120.200 0.077 0.000 2.085 309 E HA -0.223 4.127 4.350 -0.001 0.000 0.194 309 E C 1.987 178.643 176.600 0.094 0.000 0.994 309 E CA 1.186 57.627 56.400 0.069 0.000 0.801 309 E CB -0.049 29.674 29.700 0.039 0.000 0.743 309 E HN 0.166 nan 8.360 nan 0.000 0.453 310 K N -0.107 120.365 120.400 0.120 0.000 2.057 310 K HA -0.100 4.219 4.320 -0.001 0.000 0.206 310 K C 2.043 178.759 176.600 0.193 0.000 1.050 310 K CA 0.991 57.377 56.287 0.165 0.000 0.935 310 K CB -0.147 32.472 32.500 0.198 0.000 0.715 310 K HN 0.148 nan 8.250 nan 0.000 0.439 311 A N 1.086 124.013 122.820 0.178 0.000 1.978 311 A HA -0.198 4.122 4.320 -0.001 0.000 0.220 311 A C 2.015 179.667 177.584 0.113 0.000 1.170 311 A CA 1.628 53.704 52.037 0.065 0.000 0.636 311 A CB -0.459 18.584 19.000 0.072 0.000 0.810 311 A HN 0.437 nan 8.150 nan 0.000 0.448 312 M N -0.020 119.668 119.600 0.147 0.000 2.064 312 M HA -0.047 4.433 4.480 -0.001 0.000 0.260 312 M C 1.984 178.322 176.300 0.063 0.000 1.073 312 M CA 2.235 57.596 55.300 0.102 0.000 1.124 312 M CB -0.538 32.104 32.600 0.071 0.000 1.326 312 M HN 0.383 nan 8.290 nan 0.000 0.410 313 K N -0.361 120.078 120.400 0.066 0.000 2.032 313 K HA -0.187 4.132 4.320 -0.001 0.000 0.209 313 K C 1.891 178.523 176.600 0.054 0.000 1.048 313 K CA 1.568 57.888 56.287 0.055 0.000 0.927 313 K CB -0.034 32.503 32.500 0.062 0.000 0.712 313 K HN 0.345 nan 8.250 nan 0.000 0.441 314 K N -0.082 120.359 120.400 0.068 0.000 2.211 314 K HA 0.041 4.361 4.320 -0.001 0.000 0.201 314 K C 1.992 178.580 176.600 -0.019 0.000 1.052 314 K CA 0.664 56.986 56.287 0.058 0.000 0.973 314 K CB 0.273 32.874 32.500 0.169 0.000 0.766 314 K HN 0.202 nan 8.250 nan 0.000 0.466 315 L N -0.917 120.257 121.223 -0.081 0.000 2.556 315 L HA 0.221 4.560 4.340 -0.001 0.000 0.226 315 L C 1.248 178.125 176.870 0.012 0.000 1.089 315 L CA 0.428 55.210 54.840 -0.097 0.000 0.864 315 L CB 0.203 42.126 42.059 -0.226 0.000 1.067 315 L HN 0.359 nan 8.230 nan 0.000 0.477 316 G N -0.117 108.708 108.800 0.041 0.000 2.179 316 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.260 316 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.260 316 G C -0.044 174.894 174.900 0.063 0.000 0.977 316 G CA 0.065 45.192 45.100 0.044 0.000 0.641 316 G HN 0.361 nan 8.290 nan 0.000 0.533 317 W N 1.417 122.674 121.300 -0.073 0.000 2.190 317 W HA 0.540 5.199 4.660 -0.001 0.000 0.330 317 W C 0.261 176.744 176.519 -0.061 0.000 1.299 317 W CA 1.191 58.495 57.345 -0.069 0.000 1.215 317 W CB 0.480 29.871 29.460 -0.114 0.000 1.147 317 W HN 0.824 nan 8.180 nan 0.000 0.563 318 K N 5.932 125.613 120.400 -1.198 0.000 2.587 318 K HA 0.412 4.732 4.320 -0.001 0.000 0.276 318 K C -3.131 172.614 176.600 -1.425 0.000 0.956 318 K CA -1.362 54.263 56.287 -1.103 0.000 0.857 318 K CB 0.951 33.189 32.500 -0.437 0.000 1.431 318 K HN 0.457 nan 8.250 nan 0.000 0.420 319 P HA 0.387 nan 4.420 nan 0.000 0.276 319 P C -0.421 176.744 177.300 -0.225 0.000 1.235 319 P CA -0.071 62.766 63.100 -0.440 0.000 0.772 319 P CB 1.649 33.310 31.700 -0.064 0.000 0.871 320 R N 0.926 121.347 120.500 -0.130 0.000 2.040 320 R HA 0.131 4.470 4.340 -0.001 0.000 0.209 320 R C 0.568 176.852 176.300 -0.027 0.000 1.281 320 R CA 0.587 56.638 56.100 -0.082 0.000 1.064 320 R CB -0.944 29.308 30.300 -0.079 0.000 0.950 320 R HN 0.417 nan 8.270 nan 0.000 0.462 321 T N 1.959 116.504 114.554 -0.014 0.000 2.923 321 T HA -0.032 4.318 4.350 -0.001 0.000 0.309 321 T C 0.352 175.066 174.700 0.023 0.000 1.059 321 T CA 0.650 62.714 62.100 -0.061 0.000 1.133 321 T CB 0.519 69.273 68.868 -0.190 0.000 1.053 321 T HN 0.399 nan 8.240 nan 0.000 0.530 322 T N 0.829 115.385 114.554 0.003 0.000 2.918 322 T HA 0.380 4.730 4.350 -0.001 0.000 0.283 322 T C 1.055 175.830 174.700 0.125 0.000 1.001 322 T CA -0.992 61.157 62.100 0.082 0.000 1.041 322 T CB 0.615 69.511 68.868 0.048 0.000 1.028 322 T HN 0.356 nan 8.240 nan 0.000 0.511 323 F N 1.578 121.560 119.950 0.052 0.000 2.091 323 F HA -0.118 4.408 4.527 -0.001 0.000 0.299 323 F C 1.579 177.324 175.800 -0.091 0.000 1.103 323 F CA 1.937 59.948 58.000 0.018 0.000 1.228 323 F CB -0.890 38.059 39.000 -0.085 0.000 0.984 323 F HN 0.757 nan 8.300 nan 0.000 0.477 324 D N -0.332 119.943 120.400 -0.209 0.000 2.117 324 D HA -0.163 4.476 4.640 -0.001 0.000 0.198 324 D C 2.125 178.252 176.300 -0.288 0.000 0.982 324 D CA 1.612 55.409 54.000 -0.338 0.000 0.828 324 D CB -0.239 40.458 40.800 -0.171 0.000 0.967 324 D HN 0.423 nan 8.370 nan 0.000 0.464 325 E N -0.030 120.060 120.200 -0.185 0.000 2.130 325 E HA -0.199 4.151 4.350 -0.001 0.000 0.196 325 E C 1.920 178.381 176.600 -0.232 0.000 0.998 325 E CA 0.485 56.771 56.400 -0.189 0.000 0.806 325 E CB -0.047 29.552 29.700 -0.169 0.000 0.738 325 E HN 0.186 nan 8.360 nan 0.000 0.459 326 L N 0.460 121.552 121.223 -0.217 0.000 2.005 326 L HA -0.149 4.190 4.340 -0.001 0.000 0.207 326 L C 2.252 178.999 176.870 -0.206 0.000 1.072 326 L CA 1.338 56.084 54.840 -0.156 0.000 0.744 326 L CB -0.374 41.688 42.059 0.005 0.000 0.895 326 L HN -0.062 nan 8.230 nan 0.000 0.433 327 V N -0.117 119.532 119.914 -0.442 0.000 2.332 327 V HA -0.320 3.799 4.120 -0.001 0.000 0.248 327 V C 2.537 178.416 176.094 -0.358 0.000 1.055 327 V CA 2.114 64.054 62.300 -0.600 0.000 1.038 327 V CB -0.751 30.465 31.823 -1.013 0.000 0.651 327 V HN 0.511 nan 8.190 nan 0.000 0.450 328 E N -0.102 119.923 120.200 -0.292 0.000 2.031 328 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 328 E C 2.240 178.765 176.600 -0.124 0.000 0.994 328 E CA 1.635 57.919 56.400 -0.194 0.000 0.800 328 E CB -0.234 29.364 29.700 -0.170 0.000 0.752 328 E HN 0.549 nan 8.360 nan 0.000 0.447 329 I N 0.764 121.269 120.570 -0.110 0.000 2.145 329 I HA -0.369 3.801 4.170 -0.001 0.000 0.244 329 I C 2.613 178.744 176.117 0.022 0.000 1.075 329 I CA 1.404 62.682 61.300 -0.037 0.000 1.332 329 I CB -0.281 37.699 38.000 -0.032 0.000 1.033 329 I HN 0.196 nan 8.210 nan 0.000 0.410 330 M N -0.925 118.691 119.600 0.026 0.000 2.132 330 M HA -0.215 4.264 4.480 -0.001 0.000 0.263 330 M C 2.408 178.725 176.300 0.029 0.000 1.065 330 M CA 1.643 56.982 55.300 0.066 0.000 1.122 330 M CB -0.316 32.345 32.600 0.101 0.000 1.365 330 M HN 0.223 nan 8.290 nan 0.000 0.411 331 M N 0.767 120.346 119.600 -0.035 0.000 2.159 331 M HA -0.167 4.312 4.480 -0.001 0.000 0.263 331 M C 1.685 177.953 176.300 -0.053 0.000 1.063 331 M CA 1.893 57.157 55.300 -0.060 0.000 1.110 331 M CB -0.282 32.245 32.600 -0.122 0.000 1.374 331 M HN 0.165 nan 8.290 nan 0.000 0.411 332 E N -0.743 119.433 120.200 -0.041 0.000 2.046 332 E HA -0.086 4.263 4.350 -0.001 0.000 0.190 332 E C 1.977 178.574 176.600 -0.006 0.000 0.982 332 E CA 1.034 57.415 56.400 -0.031 0.000 0.800 332 E CB -0.304 29.382 29.700 -0.024 0.000 0.756 332 E HN 0.614 nan 8.360 nan 0.000 0.449 333 A N 1.583 124.420 122.820 0.028 0.000 2.032 333 A HA -0.237 4.083 4.320 -0.001 0.000 0.221 333 A C 1.673 179.289 177.584 0.052 0.000 1.165 333 A CA 1.736 53.808 52.037 0.058 0.000 0.645 333 A CB -0.276 18.785 19.000 0.102 0.000 0.807 333 A HN 0.159 nan 8.150 nan 0.000 0.453 334 D N -0.502 119.920 120.400 0.037 0.000 2.216 334 D HA 0.032 4.672 4.640 -0.001 0.000 0.208 334 D C 2.004 178.260 176.300 -0.074 0.000 0.960 334 D CA 0.544 54.566 54.000 0.037 0.000 0.861 334 D CB -0.121 40.726 40.800 0.077 0.000 0.985 334 D HN 0.429 nan 8.370 nan 0.000 0.493 335 L N 1.148 122.297 121.223 -0.122 0.000 2.012 335 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 335 L C 2.593 179.355 176.870 -0.181 0.000 1.073 335 L CA 1.275 55.971 54.840 -0.241 0.000 0.748 335 L CB -0.330 41.623 42.059 -0.176 0.000 0.891 335 L HN -0.031 nan 8.230 nan 0.000 0.431 336 K N 0.301 120.660 120.400 -0.068 0.000 1.991 336 K HA -0.157 4.162 4.320 -0.001 0.000 0.212 336 K C 1.154 177.751 176.600 -0.006 0.000 1.049 336 K CA 1.012 57.291 56.287 -0.015 0.000 0.932 336 K CB 0.036 32.545 32.500 0.014 0.000 0.717 336 K HN 0.133 nan 8.250 nan 0.000 0.441 337 R N 0.000 120.503 120.500 0.005 0.000 2.786 337 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 337 R CA 0.000 56.113 56.100 0.022 0.000 0.921 337 R CB 0.000 30.334 30.300 0.056 0.000 0.687 337 R HN 0.000 nan 8.270 nan 0.000 0.535