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 3ovb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVEEILEKA LELVIPDEEE VRKGREAEEE LRRRLDELGV EYVFVGSYAR DATA SEQUENCE NTWLKGSLEI DVFLLFPEEF SKEELRERGL EIGKAVLDSY EIRYAEHPYV DATA SEQUENCE HGVVKGVEVD VVPCYKLKEP KNIKSAVDRT PFHHKWLEGR IKGKENEVRL DATA SEQUENCE LKGFLKANGI YGAEYKVRGF SGYLCELLIV FYGSFLETVK NARRWTRRTV DATA SEQUENCE IDVAKGEVRK GEEFFVVDPV DEKRNVAANL SLDNLARFVH LCREFMEAPS DATA SEQUENCE LGFFKPKHPL EIEPERLRKI VEERGTAVFA VKFRKPDIVD DNLYPQLERA DATA SEQUENCE SRKIFEFLER ENFMPLRSAF KASEEFCYLL FECQIKEISR VFRRMGPQFE DATA SEQUENCE DERNVKKFLS RNRAFRPFIE NGRWWAFEMR KFTTPEEGVR SYASTHWHTL DATA SEQUENCE GKNVGESIRE YFEIISGEKL FKEPVTAELC EMMGVKDCCC Q 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 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 K N 2.199 122.586 120.400 -0.023 0.000 2.118 2 K HA 0.373 4.680 4.320 -0.022 0.000 0.264 2 K C 1.101 177.686 176.600 -0.024 0.000 1.000 2 K CA 0.160 56.425 56.287 -0.036 0.000 0.929 2 K CB 1.082 33.565 32.500 -0.029 0.000 1.021 2 K HN 0.105 nan 8.250 nan 0.000 0.463 3 V N 0.976 120.866 119.914 -0.041 0.000 2.277 3 V HA -0.354 3.753 4.120 -0.022 0.000 0.255 3 V C 1.435 177.568 176.094 0.064 0.000 1.074 3 V CA 2.237 64.544 62.300 0.012 0.000 1.058 3 V CB -1.000 30.837 31.823 0.023 0.000 0.656 3 V HN 0.785 nan 8.190 nan 0.000 0.449 4 E N 0.772 120.990 120.200 0.031 0.000 2.085 4 E HA -0.206 4.130 4.350 -0.022 0.000 0.194 4 E C 2.176 178.784 176.600 0.012 0.000 0.994 4 E CA 1.833 58.248 56.400 0.025 0.000 0.801 4 E CB -0.439 29.266 29.700 0.008 0.000 0.743 4 E HN 0.798 nan 8.360 nan 0.000 0.453 5 E N 0.045 120.250 120.200 0.007 0.000 2.158 5 E HA -0.085 4.252 4.350 -0.022 0.000 0.191 5 E C 1.935 178.536 176.600 0.002 0.000 0.982 5 E CA 0.413 56.812 56.400 -0.002 0.000 0.823 5 E CB 0.023 29.721 29.700 -0.003 0.000 0.766 5 E HN 0.199 nan 8.360 nan 0.000 0.468 6 I N 1.158 121.747 120.570 0.032 0.000 2.127 6 I HA -0.280 3.877 4.170 -0.022 0.000 0.241 6 I C 2.395 178.506 176.117 -0.010 0.000 1.075 6 I CA 1.458 62.797 61.300 0.065 0.000 1.334 6 I CB -1.047 37.059 38.000 0.178 0.000 1.040 6 I HN 0.197 nan 8.210 nan 0.000 0.405 7 L N 0.244 121.473 121.223 0.010 0.000 2.131 7 L HA -0.181 4.145 4.340 -0.022 0.000 0.210 7 L C 2.535 179.311 176.870 -0.156 0.000 1.092 7 L CA 1.156 55.936 54.840 -0.100 0.000 0.759 7 L CB -0.610 41.460 42.059 0.018 0.000 0.903 7 L HN 0.299 nan 8.230 nan 0.000 0.435 8 E N 0.426 120.573 120.200 -0.088 0.000 2.058 8 E HA -0.237 4.100 4.350 -0.022 0.000 0.194 8 E C 2.185 178.718 176.600 -0.112 0.000 0.997 8 E CA 1.300 57.648 56.400 -0.087 0.000 0.801 8 E CB 0.036 29.706 29.700 -0.051 0.000 0.746 8 E HN 0.449 nan 8.360 nan 0.000 0.450 9 K N 0.059 120.395 120.400 -0.106 0.000 2.155 9 K HA -0.012 4.294 4.320 -0.022 0.000 0.203 9 K C 2.129 178.623 176.600 -0.177 0.000 1.052 9 K CA 0.766 56.991 56.287 -0.104 0.000 0.948 9 K CB 0.015 32.482 32.500 -0.055 0.000 0.728 9 K HN 0.027 nan 8.250 nan 0.000 0.448 10 A N 1.707 124.335 122.820 -0.321 0.000 1.972 10 A HA -0.103 4.204 4.320 -0.022 0.000 0.219 10 A C 2.098 179.425 177.584 -0.428 0.000 1.169 10 A CA 1.020 52.706 52.037 -0.585 0.000 0.635 10 A CB -0.565 17.580 19.000 -1.425 0.000 0.810 10 A HN 0.149 nan 8.150 nan 0.000 0.446 11 L N -0.585 120.447 121.223 -0.319 0.000 2.079 11 L HA -0.237 4.090 4.340 -0.022 0.000 0.210 11 L C 2.473 179.246 176.870 -0.161 0.000 1.081 11 L CA 1.705 56.412 54.840 -0.222 0.000 0.752 11 L CB -0.587 41.371 42.059 -0.168 0.000 0.896 11 L HN 0.503 nan 8.230 nan 0.000 0.433 12 E N -0.090 120.029 120.200 -0.134 0.000 2.265 12 E HA -0.196 4.140 4.350 -0.022 0.000 0.196 12 E C 2.196 178.750 176.600 -0.076 0.000 0.996 12 E CA 0.857 57.203 56.400 -0.089 0.000 0.832 12 E CB -0.017 29.643 29.700 -0.067 0.000 0.756 12 E HN 0.534 nan 8.360 nan 0.000 0.491 13 L N 0.064 121.230 121.223 -0.096 0.000 2.270 13 L HA -0.031 4.296 4.340 -0.022 0.000 0.210 13 L C 2.262 179.100 176.870 -0.053 0.000 1.104 13 L CA 0.462 55.270 54.840 -0.054 0.000 0.804 13 L CB -0.004 42.035 42.059 -0.034 0.000 0.937 13 L HN 0.135 nan 8.230 nan 0.000 0.450 14 V N -4.179 115.675 119.914 -0.100 0.000 3.635 14 V HA 0.255 4.362 4.120 -0.022 0.000 0.266 14 V C 1.035 177.046 176.094 -0.138 0.000 1.316 14 V CA -0.220 62.018 62.300 -0.103 0.000 1.060 14 V CB 0.149 31.898 31.823 -0.124 0.000 0.820 14 V HN 0.051 nan 8.190 nan 0.000 0.447 15 I N 3.221 123.705 120.570 -0.145 0.000 2.371 15 I HA 0.369 4.526 4.170 -0.022 0.000 0.290 15 I C -2.297 173.727 176.117 -0.155 0.000 1.028 15 I CA -1.893 59.299 61.300 -0.180 0.000 1.345 15 I CB 1.276 39.186 38.000 -0.151 0.000 1.407 15 I HN 0.105 nan 8.210 nan 0.000 0.501 16 P HA 0.017 nan 4.420 nan 0.000 0.268 16 P C -1.091 176.188 177.300 -0.035 0.000 1.204 16 P CA -0.280 62.763 63.100 -0.095 0.000 0.768 16 P CB 0.269 31.881 31.700 -0.147 0.000 0.842 17 D N 1.376 121.790 120.400 0.024 0.000 2.360 17 D HA -0.012 4.615 4.640 -0.022 0.000 0.242 17 D C 1.035 177.370 176.300 0.058 0.000 1.184 17 D CA -0.221 53.795 54.000 0.028 0.000 0.930 17 D CB 0.403 41.221 40.800 0.030 0.000 1.161 17 D HN 0.235 nan 8.370 nan 0.000 0.447 18 E N 0.071 120.298 120.200 0.045 0.000 2.130 18 E HA -0.263 4.074 4.350 -0.022 0.000 0.196 18 E C 1.554 178.204 176.600 0.084 0.000 0.998 18 E CA 1.150 57.587 56.400 0.061 0.000 0.806 18 E CB -0.096 29.628 29.700 0.040 0.000 0.738 18 E HN 0.819 nan 8.360 nan 0.000 0.459 19 E N 0.663 120.907 120.200 0.074 0.000 2.085 19 E HA -0.242 4.095 4.350 -0.022 0.000 0.194 19 E C 2.044 178.706 176.600 0.104 0.000 0.994 19 E CA 1.499 57.944 56.400 0.076 0.000 0.801 19 E CB -0.060 29.676 29.700 0.060 0.000 0.743 19 E HN 0.266 nan 8.360 nan 0.000 0.453 20 E N -0.166 120.116 120.200 0.136 0.000 2.072 20 E HA -0.151 4.186 4.350 -0.022 0.000 0.191 20 E C 2.156 178.920 176.600 0.273 0.000 0.985 20 E CA 1.264 57.780 56.400 0.194 0.000 0.801 20 E CB 0.137 29.981 29.700 0.240 0.000 0.750 20 E HN 0.178 nan 8.360 nan 0.000 0.452 21 V N 1.296 121.394 119.914 0.308 0.000 2.282 21 V HA -0.311 3.796 4.120 -0.022 0.000 0.249 21 V C 2.477 178.721 176.094 0.250 0.000 1.057 21 V CA 2.271 64.792 62.300 0.368 0.000 1.032 21 V CB -0.597 31.377 31.823 0.251 0.000 0.645 21 V HN 0.278 nan 8.190 nan 0.000 0.447 22 R N -0.175 120.421 120.500 0.160 0.000 2.073 22 R HA -0.184 4.143 4.340 -0.022 0.000 0.234 22 R C 2.510 178.864 176.300 0.091 0.000 1.134 22 R CA 1.754 57.920 56.100 0.110 0.000 0.952 22 R CB -0.395 29.952 30.300 0.078 0.000 0.850 22 R HN 0.448 nan 8.270 nan 0.000 0.433 23 K N 0.057 120.507 120.400 0.083 0.000 2.032 23 K HA -0.152 4.154 4.320 -0.022 0.000 0.209 23 K C 2.106 178.711 176.600 0.008 0.000 1.048 23 K CA 1.691 58.005 56.287 0.044 0.000 0.927 23 K CB -0.353 32.174 32.500 0.045 0.000 0.712 23 K HN 0.287 nan 8.250 nan 0.000 0.441 24 G N 1.490 110.306 108.800 0.026 0.000 2.491 24 G HA2 -0.276 3.671 3.960 -0.022 0.000 0.218 24 G HA3 -0.276 3.671 3.960 -0.022 0.000 0.218 24 G C 1.464 176.363 174.900 -0.002 0.000 1.180 24 G CA 0.566 45.620 45.100 -0.076 0.000 0.774 24 G HN 0.223 nan 8.290 nan 0.000 0.562 25 R N 0.713 121.305 120.500 0.153 0.000 2.083 25 R HA -0.060 4.266 4.340 -0.022 0.000 0.237 25 R C 2.435 178.769 176.300 0.057 0.000 1.137 25 R CA 1.487 57.675 56.100 0.147 0.000 0.951 25 R CB -0.805 29.571 30.300 0.127 0.000 0.851 25 R HN 0.557 nan 8.270 nan 0.000 0.434 26 E N 0.528 120.748 120.200 0.034 0.000 2.106 26 E HA -0.101 4.236 4.350 -0.022 0.000 0.192 26 E C 2.015 178.611 176.600 -0.007 0.000 0.984 26 E CA 1.139 57.547 56.400 0.014 0.000 0.806 26 E CB -0.098 29.611 29.700 0.015 0.000 0.750 26 E HN 0.346 nan 8.360 nan 0.000 0.458 27 A N 1.458 124.256 122.820 -0.036 0.000 1.898 27 A HA -0.237 4.069 4.320 -0.022 0.000 0.216 27 A C 2.094 179.658 177.584 -0.034 0.000 1.181 27 A CA 1.485 53.487 52.037 -0.058 0.000 0.620 27 A CB -0.430 18.501 19.000 -0.115 0.000 0.819 27 A HN 0.277 nan 8.150 nan 0.000 0.442 28 E N -0.309 119.863 120.200 -0.047 0.000 2.070 28 E HA -0.263 4.074 4.350 -0.022 0.000 0.197 28 E C 1.876 178.484 176.600 0.013 0.000 1.004 28 E CA 1.429 57.836 56.400 0.012 0.000 0.805 28 E CB -0.151 29.542 29.700 -0.011 0.000 0.744 28 E HN 0.518 nan 8.360 nan 0.000 0.451 29 E N 0.472 120.673 120.200 0.001 0.000 2.058 29 E HA -0.225 4.112 4.350 -0.022 0.000 0.194 29 E C 1.989 178.603 176.600 0.023 0.000 0.997 29 E CA 1.377 57.782 56.400 0.008 0.000 0.801 29 E CB -0.208 29.497 29.700 0.009 0.000 0.746 29 E HN 0.266 nan 8.360 nan 0.000 0.450 30 E N 0.474 120.684 120.200 0.016 0.000 2.110 30 E HA -0.142 4.195 4.350 -0.022 0.000 0.193 30 E C 1.965 178.571 176.600 0.009 0.000 0.988 30 E CA 0.464 56.870 56.400 0.009 0.000 0.804 30 E CB -0.309 29.389 29.700 -0.003 0.000 0.745 30 E HN 0.067 nan 8.360 nan 0.000 0.458 31 L N 0.969 122.212 121.223 0.033 0.000 2.017 31 L HA -0.085 4.242 4.340 -0.022 0.000 0.208 31 L C 2.208 179.083 176.870 0.009 0.000 1.073 31 L CA 1.780 56.636 54.840 0.026 0.000 0.745 31 L CB -0.819 41.316 42.059 0.126 0.000 0.894 31 L HN 0.130 nan 8.230 nan 0.000 0.432 32 R N -0.964 119.615 120.500 0.131 0.000 2.083 32 R HA -0.182 4.145 4.340 -0.022 0.000 0.237 32 R C 2.257 178.594 176.300 0.062 0.000 1.137 32 R CA 1.544 57.728 56.100 0.141 0.000 0.951 32 R CB -0.463 29.947 30.300 0.182 0.000 0.851 32 R HN 0.386 nan 8.270 nan 0.000 0.434 33 R N 0.483 121.008 120.500 0.042 0.000 2.096 33 R HA -0.141 4.186 4.340 -0.022 0.000 0.240 33 R C 2.443 178.743 176.300 0.000 0.000 1.139 33 R CA 1.654 57.770 56.100 0.026 0.000 0.952 33 R CB -0.292 30.018 30.300 0.017 0.000 0.854 33 R HN 0.262 nan 8.270 nan 0.000 0.436 34 R N 0.380 120.862 120.500 -0.030 0.000 2.075 34 R HA -0.062 4.265 4.340 -0.022 0.000 0.232 34 R C 2.402 178.654 176.300 -0.080 0.000 1.126 34 R CA 1.104 57.175 56.100 -0.049 0.000 0.963 34 R CB -0.304 29.960 30.300 -0.060 0.000 0.858 34 R HN 0.200 nan 8.270 nan 0.000 0.435 35 L N 0.593 121.718 121.223 -0.162 0.000 2.056 35 L HA -0.172 4.154 4.340 -0.022 0.000 0.207 35 L C 1.735 178.588 176.870 -0.029 0.000 1.078 35 L CA 1.089 55.780 54.840 -0.249 0.000 0.749 35 L CB -0.379 41.188 42.059 -0.820 0.000 0.901 35 L HN 0.111 nan 8.230 nan 0.000 0.433 36 D N -0.122 120.318 120.400 0.067 0.000 2.149 36 D HA -0.244 4.383 4.640 -0.022 0.000 0.198 36 D C 1.995 178.336 176.300 0.069 0.000 0.990 36 D CA 1.192 55.275 54.000 0.138 0.000 0.839 36 D CB -0.068 40.810 40.800 0.129 0.000 0.948 36 D HN 0.390 nan 8.370 nan 0.000 0.460 37 E N 0.257 120.477 120.200 0.033 0.000 2.153 37 E HA -0.129 4.208 4.350 -0.022 0.000 0.194 37 E C 2.012 178.623 176.600 0.018 0.000 0.988 37 E CA 0.477 56.890 56.400 0.021 0.000 0.811 37 E CB -0.052 29.653 29.700 0.008 0.000 0.746 37 E HN 0.250 nan 8.360 nan 0.000 0.466 38 L N -0.521 120.709 121.223 0.012 0.000 2.478 38 L HA 0.083 4.409 4.340 -0.022 0.000 0.223 38 L C 1.534 178.420 176.870 0.027 0.000 1.140 38 L CA 0.534 55.380 54.840 0.011 0.000 0.842 38 L CB -0.031 42.022 42.059 -0.009 0.000 0.953 38 L HN 0.437 nan 8.230 nan 0.000 0.452 39 G N 0.213 109.040 108.800 0.045 0.000 2.160 39 G HA2 -0.252 3.695 3.960 -0.022 0.000 0.251 39 G HA3 -0.252 3.695 3.960 -0.022 0.000 0.251 39 G C 0.155 175.079 174.900 0.040 0.000 1.008 39 G CA 0.244 45.371 45.100 0.045 0.000 0.724 39 G HN 0.142 nan 8.290 nan 0.000 0.514 40 V N 0.019 119.969 119.914 0.059 0.000 2.743 40 V HA 0.536 4.643 4.120 -0.022 0.000 0.301 40 V C 0.692 176.833 176.094 0.078 0.000 1.057 40 V CA -0.471 61.845 62.300 0.027 0.000 1.006 40 V CB 1.877 33.699 31.823 -0.002 0.000 1.024 40 V HN 0.406 nan 8.190 nan 0.000 0.473 41 E N 3.374 123.542 120.200 -0.053 0.000 2.146 41 E HA 0.481 4.817 4.350 -0.022 0.000 0.282 41 E C -1.649 174.922 176.600 -0.049 0.000 0.989 41 E CA -0.377 55.967 56.400 -0.093 0.000 0.799 41 E CB 0.907 30.512 29.700 -0.159 0.000 1.088 41 E HN 0.613 nan 8.360 nan 0.000 0.397 42 Y N 1.104 121.341 120.300 -0.105 0.000 2.625 42 Y HA 0.707 5.244 4.550 -0.022 0.000 0.338 42 Y C -1.792 174.095 175.900 -0.022 0.000 1.123 42 Y CA -1.251 56.795 58.100 -0.090 0.000 1.046 42 Y CB 1.313 39.708 38.460 -0.108 0.000 1.299 42 Y HN 0.179 nan 8.280 nan 0.000 0.464 43 V N 2.687 122.666 119.914 0.109 0.000 2.733 43 V HA 0.537 4.644 4.120 -0.022 0.000 0.306 43 V C -1.785 174.388 176.094 0.131 0.000 1.084 43 V CA -1.000 61.348 62.300 0.080 0.000 0.905 43 V CB 1.555 33.364 31.823 -0.024 0.000 1.010 43 V HN 0.702 nan 8.190 nan 0.000 0.424 44 F N 6.464 126.451 119.950 0.063 0.000 2.467 44 F HA 0.591 5.105 4.527 -0.022 0.000 0.362 44 F C 0.665 176.317 175.800 -0.246 0.000 1.090 44 F CA 0.524 58.534 58.000 0.018 0.000 1.202 44 F CB 1.407 40.462 39.000 0.092 0.000 1.113 44 F HN 0.569 nan 8.300 nan 0.000 0.541 45 V N 0.495 120.339 119.914 -0.117 0.000 3.119 45 V HA 1.036 5.142 4.120 -0.022 0.000 0.309 45 V C 0.440 176.479 176.094 -0.091 0.000 1.304 45 V CA -0.515 61.568 62.300 -0.362 0.000 1.057 45 V CB 0.789 32.351 31.823 -0.436 0.000 1.150 45 V HN 1.204 nan 8.190 nan 0.000 0.474 46 G N 0.744 109.529 108.800 -0.024 0.000 2.697 46 G HA2 -0.180 3.767 3.960 -0.022 0.000 0.240 46 G HA3 -0.180 3.767 3.960 -0.022 0.000 0.240 46 G C 0.926 175.959 174.900 0.222 0.000 1.346 46 G CA 1.104 46.278 45.100 0.123 0.000 0.887 46 G HN 2.430 nan 8.290 nan 0.000 0.569 47 S N -1.575 114.289 115.700 0.275 0.000 2.423 47 S HA -0.110 4.347 4.470 -0.022 0.000 0.231 47 S C 2.003 176.863 174.600 0.433 0.000 1.014 47 S CA 2.068 60.481 58.200 0.355 0.000 0.965 47 S CB -0.327 63.114 63.200 0.402 0.000 0.785 47 S HN 1.289 nan 8.310 nan 0.000 0.495 48 Y N 2.780 123.214 120.300 0.224 0.000 2.145 48 Y HA 0.047 4.584 4.550 -0.022 0.000 0.286 48 Y C 2.627 178.662 175.900 0.225 0.000 1.145 48 Y CA 1.016 59.188 58.100 0.120 0.000 1.148 48 Y CB -1.013 37.376 38.460 -0.119 0.000 0.981 48 Y HN 0.329 nan 8.280 nan 0.000 0.507 49 A N 0.257 123.147 122.820 0.117 0.000 2.070 49 A HA -0.132 4.175 4.320 -0.022 0.000 0.220 49 A C 2.082 179.753 177.584 0.144 0.000 1.159 49 A CA 1.611 53.675 52.037 0.045 0.000 0.656 49 A CB -0.436 18.532 19.000 -0.053 0.000 0.800 49 A HN 0.556 nan 8.150 nan 0.000 0.453 50 R N -1.059 119.569 120.500 0.213 0.000 2.432 50 R HA 0.112 4.438 4.340 -0.022 0.000 0.260 50 R C -0.368 176.021 176.300 0.147 0.000 0.935 50 R CA -0.025 56.201 56.100 0.209 0.000 1.080 50 R CB 0.198 30.651 30.300 0.255 0.000 1.155 50 R HN 0.413 nan 8.270 nan 0.000 0.531 51 N N 1.518 120.325 118.700 0.179 0.000 2.714 51 N HA -0.140 4.587 4.740 -0.022 0.000 0.252 51 N C 0.066 175.597 175.510 0.035 0.000 1.014 51 N CA 1.767 54.902 53.050 0.141 0.000 0.735 51 N CB -1.068 37.421 38.487 0.004 0.000 0.924 51 N HN 0.456 nan 8.380 nan 0.000 0.540 52 T N -4.583 110.078 114.554 0.178 0.000 3.200 52 T HA 0.245 4.582 4.350 -0.022 0.000 0.284 52 T C 0.379 175.180 174.700 0.168 0.000 1.009 52 T CA -0.725 61.442 62.100 0.111 0.000 0.907 52 T CB -0.316 68.647 68.868 0.159 0.000 1.120 52 T HN 0.403 nan 8.240 nan 0.000 0.534 53 W N 1.397 122.764 121.300 0.110 0.000 2.237 53 W HA 0.718 5.364 4.660 -0.022 0.000 0.335 53 W C -0.797 175.773 176.519 0.085 0.000 1.230 53 W CA -1.700 55.721 57.345 0.128 0.000 1.253 53 W CB 0.349 29.916 29.460 0.178 0.000 1.129 53 W HN -0.134 nan 8.180 nan 0.000 0.590 54 L N 4.125 125.470 121.223 0.203 0.000 2.371 54 L HA 0.199 4.526 4.340 -0.022 0.000 0.272 54 L C 0.804 177.748 176.870 0.123 0.000 1.124 54 L CA -1.096 53.776 54.840 0.053 0.000 0.816 54 L CB 0.552 42.655 42.059 0.074 0.000 1.129 54 L HN 0.661 nan 8.230 nan 0.000 0.448 55 K N 2.599 122.997 120.400 -0.004 0.000 2.530 55 K HA 0.143 4.449 4.320 -0.022 0.000 0.280 55 K C 0.973 177.663 176.600 0.150 0.000 1.004 55 K CA 1.051 57.380 56.287 0.069 0.000 1.071 55 K CB -0.040 32.463 32.500 0.006 0.000 0.876 55 K HN 0.859 nan 8.250 nan 0.000 0.487 56 G N 2.459 111.382 108.800 0.204 0.000 2.205 56 G HA2 -0.248 3.699 3.960 -0.022 0.000 0.261 56 G HA3 -0.248 3.699 3.960 -0.022 0.000 0.261 56 G C 0.233 175.250 174.900 0.196 0.000 0.980 56 G CA 0.429 45.633 45.100 0.173 0.000 0.632 56 G HN 0.579 nan 8.290 nan 0.000 0.533 57 S N 0.015 115.881 115.700 0.277 0.000 2.661 57 S HA 0.434 4.890 4.470 -0.022 0.000 0.245 57 S C 0.142 174.888 174.600 0.243 0.000 1.117 57 S CA -0.315 58.039 58.200 0.258 0.000 1.091 57 S CB 0.736 64.095 63.200 0.266 0.000 0.887 57 S HN 0.772 nan 8.310 nan 0.000 0.491 58 L N 3.346 124.654 121.223 0.141 0.000 2.513 58 L HA 0.342 4.669 4.340 -0.022 0.000 0.272 58 L C 0.131 176.900 176.870 -0.169 0.000 1.187 58 L CA 1.073 55.766 54.840 -0.245 0.000 0.895 58 L CB 0.058 41.970 42.059 -0.245 0.000 1.147 58 L HN 0.318 nan 8.230 nan 0.000 0.483 59 E N 5.494 125.562 120.200 -0.220 0.000 2.311 59 E HA 0.328 4.665 4.350 -0.022 0.000 0.281 59 E C -1.510 175.011 176.600 -0.131 0.000 0.905 59 E CA -0.605 55.732 56.400 -0.105 0.000 0.778 59 E CB 1.167 30.899 29.700 0.054 0.000 1.240 59 E HN 0.678 nan 8.360 nan 0.000 0.410 60 I N 3.464 123.922 120.570 -0.187 0.000 2.365 60 I HA 0.230 4.387 4.170 -0.022 0.000 0.291 60 I C -0.273 175.822 176.117 -0.036 0.000 1.004 60 I CA -0.527 60.685 61.300 -0.146 0.000 1.311 60 I CB 1.057 38.891 38.000 -0.278 0.000 1.401 60 I HN 0.339 nan 8.210 nan 0.000 0.491 61 D N 6.706 127.135 120.400 0.047 0.000 2.280 61 D HA 0.324 4.950 4.640 -0.022 0.000 0.236 61 D C -0.637 175.631 176.300 -0.053 0.000 1.082 61 D CA -0.138 53.895 54.000 0.055 0.000 0.834 61 D CB 2.484 43.365 40.800 0.135 0.000 1.100 61 D HN 0.069 nan 8.370 nan 0.000 0.486 62 V N 3.473 123.309 119.914 -0.130 0.000 2.409 62 V HA 0.338 4.445 4.120 -0.022 0.000 0.291 62 V C -0.389 175.719 176.094 0.022 0.000 1.020 62 V CA -0.771 61.377 62.300 -0.253 0.000 0.848 62 V CB 1.120 32.638 31.823 -0.508 0.000 0.990 62 V HN 0.317 nan 8.190 nan 0.000 0.430 63 F N 4.670 124.523 119.950 -0.162 0.000 2.421 63 F HA 0.632 5.146 4.527 -0.022 0.000 0.337 63 F C 0.080 175.833 175.800 -0.077 0.000 1.105 63 F CA -0.907 57.035 58.000 -0.096 0.000 1.049 63 F CB 1.663 40.607 39.000 -0.093 0.000 1.139 63 F HN 0.233 nan 8.300 nan 0.000 0.479 64 L N 5.283 126.476 121.223 -0.051 0.000 2.287 64 L HA 0.429 4.755 4.340 -0.022 0.000 0.287 64 L C -0.772 175.957 176.870 -0.235 0.000 1.022 64 L CA -0.568 54.171 54.840 -0.168 0.000 0.814 64 L CB 1.151 43.082 42.059 -0.214 0.000 1.217 64 L HN 0.404 nan 8.230 nan 0.000 0.420 65 L N 4.298 125.348 121.223 -0.288 0.000 2.288 65 L HA 0.393 4.720 4.340 -0.022 0.000 0.283 65 L C -0.500 176.171 176.870 -0.332 0.000 1.072 65 L CA -0.090 54.636 54.840 -0.190 0.000 0.862 65 L CB -0.057 41.931 42.059 -0.117 0.000 1.245 65 L HN 0.394 nan 8.230 nan 0.000 0.432 66 F N 3.220 123.092 119.950 -0.130 0.000 2.399 66 F HA 0.458 4.972 4.527 -0.022 0.000 0.328 66 F C -1.740 173.915 175.800 -0.242 0.000 1.084 66 F CA -2.526 55.307 58.000 -0.278 0.000 1.053 66 F CB 0.520 39.322 39.000 -0.331 0.000 1.209 66 F HN 0.254 nan 8.300 nan 0.000 0.502 67 P HA -0.041 nan 4.420 nan 0.000 0.264 67 P C 0.573 177.936 177.300 0.104 0.000 1.183 67 P CA 0.370 63.380 63.100 -0.150 0.000 0.763 67 P CB 0.496 32.005 31.700 -0.319 0.000 0.807 68 E N 2.270 122.552 120.200 0.137 0.000 2.160 68 E HA -0.271 4.066 4.350 -0.022 0.000 0.195 68 E C 0.830 177.430 176.600 -0.000 0.000 0.991 68 E CA 1.377 57.821 56.400 0.072 0.000 0.810 68 E CB 0.080 29.782 29.700 0.003 0.000 0.742 68 E HN 0.456 nan 8.360 nan 0.000 0.466 69 E N -0.228 120.037 120.200 0.108 0.000 2.268 69 E HA -0.091 4.246 4.350 -0.022 0.000 0.195 69 E C -0.008 176.781 176.600 0.316 0.000 0.995 69 E CA 0.246 56.740 56.400 0.157 0.000 0.836 69 E CB -0.130 29.670 29.700 0.166 0.000 0.763 69 E HN 0.135 nan 8.360 nan 0.000 0.491 70 F N 1.935 121.988 119.950 0.171 0.000 2.607 70 F HA -0.030 4.484 4.527 -0.022 0.000 0.374 70 F C 1.312 177.222 175.800 0.183 0.000 1.104 70 F CA -0.953 57.155 58.000 0.180 0.000 1.296 70 F CB 0.052 39.172 39.000 0.201 0.000 1.085 70 F HN -0.151 nan 8.300 nan 0.000 0.584 71 S N 3.619 119.418 115.700 0.166 0.000 2.576 71 S HA 0.093 4.550 4.470 -0.022 0.000 0.272 71 S C 1.188 175.883 174.600 0.157 0.000 1.352 71 S CA -0.595 57.668 58.200 0.106 0.000 1.021 71 S CB 0.711 63.910 63.200 -0.002 0.000 0.887 71 S HN 0.669 nan 8.310 nan 0.000 0.542 72 K N 0.531 121.018 120.400 0.144 0.000 2.103 72 K HA -0.177 4.130 4.320 -0.022 0.000 0.207 72 K C 2.096 178.687 176.600 -0.015 0.000 1.048 72 K CA 1.769 58.123 56.287 0.112 0.000 0.930 72 K CB -0.240 32.319 32.500 0.099 0.000 0.716 72 K HN 0.801 nan 8.250 nan 0.000 0.444 73 E N 1.573 121.753 120.200 -0.034 0.000 2.106 73 E HA -0.162 4.174 4.350 -0.022 0.000 0.192 73 E C 1.464 177.977 176.600 -0.145 0.000 0.984 73 E CA 1.430 57.782 56.400 -0.080 0.000 0.806 73 E CB 0.096 29.758 29.700 -0.064 0.000 0.750 73 E HN 0.279 nan 8.360 nan 0.000 0.458 74 E N -0.237 119.853 120.200 -0.184 0.000 2.106 74 E HA -0.160 4.177 4.350 -0.022 0.000 0.192 74 E C 2.020 178.423 176.600 -0.327 0.000 0.984 74 E CA 0.938 57.144 56.400 -0.323 0.000 0.806 74 E CB -0.163 29.179 29.700 -0.598 0.000 0.750 74 E HN 0.214 nan 8.360 nan 0.000 0.458 75 L N 1.411 122.483 121.223 -0.253 0.000 2.012 75 L HA -0.205 4.122 4.340 -0.022 0.000 0.210 75 L C 2.438 179.047 176.870 -0.435 0.000 1.073 75 L CA 1.739 56.312 54.840 -0.446 0.000 0.748 75 L CB -0.289 41.535 42.059 -0.392 0.000 0.891 75 L HN -0.033 nan 8.230 nan 0.000 0.431 76 R N -0.418 119.900 120.500 -0.304 0.000 2.080 76 R HA -0.217 4.110 4.340 -0.022 0.000 0.236 76 R C 2.186 178.357 176.300 -0.215 0.000 1.137 76 R CA 2.190 58.133 56.100 -0.262 0.000 0.943 76 R CB -0.329 29.868 30.300 -0.172 0.000 0.846 76 R HN 0.526 nan 8.270 nan 0.000 0.431 77 E N -0.391 119.693 120.200 -0.193 0.000 2.038 77 E HA -0.198 4.139 4.350 -0.022 0.000 0.195 77 E C 2.330 178.846 176.600 -0.139 0.000 1.000 77 E CA 1.250 57.560 56.400 -0.149 0.000 0.803 77 E CB -0.041 29.572 29.700 -0.144 0.000 0.750 77 E HN 0.291 nan 8.360 nan 0.000 0.448 78 R N -0.095 120.293 120.500 -0.187 0.000 2.075 78 R HA -0.056 4.270 4.340 -0.022 0.000 0.232 78 R C 2.486 178.803 176.300 0.029 0.000 1.126 78 R CA 1.110 57.170 56.100 -0.066 0.000 0.963 78 R CB -0.738 29.516 30.300 -0.077 0.000 0.858 78 R HN 0.238 nan 8.270 nan 0.000 0.435 79 G N 1.440 110.182 108.800 -0.097 0.000 2.446 79 G HA2 -0.242 3.705 3.960 -0.022 0.000 0.217 79 G HA3 -0.242 3.705 3.960 -0.022 0.000 0.217 79 G C 1.371 176.238 174.900 -0.056 0.000 1.168 79 G CA 0.505 45.615 45.100 0.017 0.000 0.771 79 G HN 0.097 nan 8.290 nan 0.000 0.551 80 L N 0.364 121.515 121.223 -0.119 0.000 2.056 80 L HA 0.079 4.406 4.340 -0.022 0.000 0.207 80 L C 2.619 179.397 176.870 -0.155 0.000 1.078 80 L CA 1.537 56.289 54.840 -0.146 0.000 0.749 80 L CB -0.735 41.244 42.059 -0.133 0.000 0.901 80 L HN 0.333 nan 8.230 nan 0.000 0.433 81 E N -0.150 119.988 120.200 -0.102 0.000 2.033 81 E HA -0.270 4.066 4.350 -0.022 0.000 0.199 81 E C 2.291 178.844 176.600 -0.078 0.000 1.011 81 E CA 1.861 58.213 56.400 -0.080 0.000 0.815 81 E CB -0.180 29.502 29.700 -0.030 0.000 0.755 81 E HN 0.421 nan 8.360 nan 0.000 0.451 82 I N 0.362 120.913 120.570 -0.031 0.000 2.179 82 I HA -0.216 3.940 4.170 -0.022 0.000 0.242 82 I C 2.531 178.590 176.117 -0.096 0.000 1.088 82 I CA 1.238 62.515 61.300 -0.038 0.000 1.357 82 I CB -0.592 37.414 38.000 0.011 0.000 1.051 82 I HN 0.237 nan 8.210 nan 0.000 0.409 83 G N 0.985 109.714 108.800 -0.118 0.000 2.491 83 G HA2 -0.282 3.665 3.960 -0.022 0.000 0.218 83 G HA3 -0.282 3.665 3.960 -0.022 0.000 0.218 83 G C 1.715 176.481 174.900 -0.223 0.000 1.180 83 G CA 0.941 45.945 45.100 -0.159 0.000 0.774 83 G HN 0.340 nan 8.290 nan 0.000 0.562 84 K N 0.620 120.810 120.400 -0.350 0.000 2.147 84 K HA 0.097 4.404 4.320 -0.022 0.000 0.205 84 K C 2.884 179.378 176.600 -0.176 0.000 1.049 84 K CA 0.879 56.866 56.287 -0.501 0.000 0.936 84 K CB -0.181 31.924 32.500 -0.658 0.000 0.722 84 K HN 0.290 nan 8.250 nan 0.000 0.446 85 A N 1.173 123.919 122.820 -0.123 0.000 1.969 85 A HA -0.093 4.214 4.320 -0.022 0.000 0.218 85 A C 2.187 179.742 177.584 -0.048 0.000 1.169 85 A CA 1.589 53.590 52.037 -0.060 0.000 0.635 85 A CB -0.368 18.602 19.000 -0.050 0.000 0.810 85 A HN 0.219 nan 8.150 nan 0.000 0.445 86 V N -3.377 116.494 119.914 -0.072 0.000 3.660 86 V HA 0.419 4.525 4.120 -0.022 0.000 0.276 86 V C 0.473 176.533 176.094 -0.056 0.000 1.317 86 V CA -0.131 62.124 62.300 -0.073 0.000 1.097 86 V CB -0.634 31.118 31.823 -0.118 0.000 0.863 86 V HN 0.260 nan 8.190 nan 0.000 0.438 87 L N 0.653 121.859 121.223 -0.029 0.000 2.334 87 L HA 0.544 4.870 4.340 -0.022 0.000 0.275 87 L C 0.972 177.869 176.870 0.045 0.000 1.036 87 L CA -0.605 54.236 54.840 0.002 0.000 0.807 87 L CB 1.355 43.428 42.059 0.023 0.000 1.231 87 L HN -0.005 nan 8.230 nan 0.000 0.438 88 D N 0.144 120.555 120.400 0.019 0.000 2.149 88 D HA -0.047 4.580 4.640 -0.022 0.000 0.201 88 D C 0.642 176.958 176.300 0.028 0.000 0.972 88 D CA 1.047 55.057 54.000 0.017 0.000 0.835 88 D CB 0.323 41.120 40.800 -0.005 0.000 0.966 88 D HN 0.585 nan 8.370 nan 0.000 0.476 89 S N -1.240 114.478 115.700 0.030 0.000 2.607 89 S HA 0.638 5.095 4.470 -0.022 0.000 0.273 89 S C -1.212 173.424 174.600 0.060 0.000 1.148 89 S CA -1.015 57.173 58.200 -0.020 0.000 0.833 89 S CB 2.067 65.228 63.200 -0.064 0.000 1.130 89 S HN 0.214 nan 8.310 nan 0.000 0.470 90 Y N -1.568 118.722 120.300 -0.017 0.000 2.624 90 Y HA 0.828 5.365 4.550 -0.022 0.000 0.334 90 Y C -1.512 174.398 175.900 0.017 0.000 1.155 90 Y CA -0.979 57.114 58.100 -0.011 0.000 1.046 90 Y CB 0.820 39.265 38.460 -0.025 0.000 1.316 90 Y HN 0.785 nan 8.280 nan 0.000 0.457 91 E N 2.368 122.734 120.200 0.276 0.000 2.293 91 E HA 0.631 4.968 4.350 -0.022 0.000 0.270 91 E C -1.603 175.120 176.600 0.205 0.000 0.879 91 E CA -0.928 55.588 56.400 0.194 0.000 0.756 91 E CB 3.213 32.998 29.700 0.142 0.000 1.208 91 E HN 0.649 nan 8.360 nan 0.000 0.428 92 I N 2.576 123.233 120.570 0.144 0.000 2.382 92 I HA 0.388 4.545 4.170 -0.022 0.000 0.285 92 I C -0.511 175.601 176.117 -0.008 0.000 1.007 92 I CA -0.297 61.043 61.300 0.065 0.000 1.142 92 I CB 0.944 39.004 38.000 0.100 0.000 1.289 92 I HN 0.217 nan 8.210 nan 0.000 0.453 93 R N 6.500 126.963 120.500 -0.061 0.000 2.549 93 R HA 0.463 4.790 4.340 -0.022 0.000 0.291 93 R C -1.885 174.380 176.300 -0.058 0.000 1.164 93 R CA -0.786 55.254 56.100 -0.101 0.000 0.973 93 R CB 1.935 32.211 30.300 -0.041 0.000 1.210 93 R HN 0.616 nan 8.270 nan 0.000 0.422 94 Y N -0.946 119.296 120.300 -0.097 0.000 2.609 94 Y HA 0.671 5.208 4.550 -0.022 0.000 0.336 94 Y C -0.174 175.766 175.900 0.066 0.000 1.129 94 Y CA -0.935 57.169 58.100 0.006 0.000 1.040 94 Y CB 1.143 39.579 38.460 -0.040 0.000 1.310 94 Y HN 0.345 nan 8.280 nan 0.000 0.460 95 A N 0.169 123.169 122.820 0.301 0.000 1.911 95 A HA 0.100 4.407 4.320 -0.022 0.000 0.212 95 A C 1.572 179.302 177.584 0.243 0.000 1.189 95 A CA 1.653 53.806 52.037 0.192 0.000 0.639 95 A CB -0.149 18.970 19.000 0.199 0.000 0.839 95 A HN 0.842 nan 8.150 nan 0.000 0.449 96 E N -1.807 118.618 120.200 0.374 0.000 3.454 96 E HA 0.018 4.355 4.350 -0.022 0.000 0.208 96 E C -0.301 176.489 176.600 0.317 0.000 1.153 96 E CA -0.309 56.278 56.400 0.311 0.000 1.553 96 E CB -0.142 29.689 29.700 0.219 0.000 1.423 96 E HN 0.515 nan 8.360 nan 0.000 0.662 97 H N 3.932 123.113 119.070 0.185 0.000 2.742 97 H HA 0.255 4.798 4.556 -0.022 0.000 0.302 97 H C -2.176 173.006 175.328 -0.245 0.000 1.069 97 H CA -1.516 54.542 56.048 0.017 0.000 1.446 97 H CB 1.098 30.871 29.762 0.018 0.000 1.462 97 H HN 0.065 nan 8.280 nan 0.000 0.499 98 P HA 0.108 nan 4.420 nan 0.000 0.275 98 P C -1.400 175.520 177.300 -0.632 0.000 1.227 98 P CA 0.174 62.377 63.100 -1.495 0.000 0.781 98 P CB 0.752 31.879 31.700 -0.954 0.000 0.906 99 Y N -0.664 119.263 120.300 -0.622 0.000 2.741 99 Y HA 0.591 5.128 4.550 -0.022 0.000 0.339 99 Y C -1.843 173.995 175.900 -0.103 0.000 1.226 99 Y CA -1.419 56.527 58.100 -0.256 0.000 1.072 99 Y CB 0.443 38.826 38.460 -0.127 0.000 1.331 99 Y HN 0.081 nan 8.280 nan 0.000 0.453 100 V N 1.958 121.883 119.914 0.018 0.000 2.417 100 V HA 0.342 4.449 4.120 -0.022 0.000 0.291 100 V C -0.832 175.352 176.094 0.151 0.000 1.024 100 V CA -0.472 61.816 62.300 -0.019 0.000 0.861 100 V CB 0.945 32.708 31.823 -0.101 0.000 0.985 100 V HN 0.927 nan 8.190 nan 0.000 0.436 101 H N 2.727 121.837 119.070 0.067 0.000 2.467 101 H HA 0.802 5.345 4.556 -0.022 0.000 0.331 101 H C 0.224 175.623 175.328 0.118 0.000 1.120 101 H CA 0.828 56.962 56.048 0.143 0.000 1.270 101 H CB 1.627 31.493 29.762 0.174 0.000 1.466 101 H HN 0.898 nan 8.280 nan 0.000 0.504 102 G N 1.909 110.410 108.800 -0.498 0.000 2.500 102 G HA2 0.423 4.370 3.960 -0.022 0.000 0.299 102 G HA3 0.423 4.370 3.960 -0.022 0.000 0.299 102 G C -1.833 172.897 174.900 -0.284 0.000 1.242 102 G CA -0.225 44.734 45.100 -0.235 0.000 0.859 102 G HN 0.642 nan 8.290 nan 0.000 0.481 103 V N -0.170 119.671 119.914 -0.120 0.000 2.686 103 V HA 0.665 4.771 4.120 -0.022 0.000 0.306 103 V C -0.714 175.339 176.094 -0.069 0.000 1.065 103 V CA -0.638 61.604 62.300 -0.096 0.000 0.894 103 V CB 1.752 33.545 31.823 -0.050 0.000 1.004 103 V HN 0.661 nan 8.190 nan 0.000 0.424 104 V N 4.572 124.440 119.914 -0.077 0.000 2.444 104 V HA 0.456 4.563 4.120 -0.022 0.000 0.294 104 V C 0.180 176.243 176.094 -0.051 0.000 1.022 104 V CA -1.056 61.209 62.300 -0.058 0.000 0.850 104 V CB 1.484 33.269 31.823 -0.064 0.000 0.992 104 V HN 0.952 nan 8.190 nan 0.000 0.426 105 K N 3.987 124.367 120.400 -0.033 0.000 3.156 105 K HA -0.256 4.050 4.320 -0.022 0.000 0.266 105 K C 1.119 177.704 176.600 -0.025 0.000 0.966 105 K CA 0.664 56.936 56.287 -0.024 0.000 0.719 105 K CB -1.454 31.034 32.500 -0.021 0.000 1.333 105 K HN 1.563 nan 8.250 nan 0.000 0.468 106 G N -1.653 107.133 108.800 -0.024 0.000 2.179 106 G HA2 -0.320 3.627 3.960 -0.022 0.000 0.260 106 G HA3 -0.320 3.627 3.960 -0.022 0.000 0.260 106 G C 0.167 175.051 174.900 -0.027 0.000 0.977 106 G CA 0.162 45.252 45.100 -0.016 0.000 0.641 106 G HN 0.298 nan 8.290 nan 0.000 0.533 107 V N 1.329 121.210 119.914 -0.055 0.000 2.435 107 V HA 0.438 4.544 4.120 -0.022 0.000 0.290 107 V C 0.550 176.581 176.094 -0.105 0.000 1.030 107 V CA -0.941 61.306 62.300 -0.088 0.000 0.881 107 V CB 1.750 33.487 31.823 -0.143 0.000 0.983 107 V HN 0.374 nan 8.190 nan 0.000 0.445 108 E N 2.568 122.716 120.200 -0.086 0.000 2.383 108 E HA 0.444 4.780 4.350 -0.022 0.000 0.264 108 E C -1.108 175.398 176.600 -0.157 0.000 1.050 108 E CA -0.124 56.212 56.400 -0.107 0.000 0.896 108 E CB 1.590 31.324 29.700 0.057 0.000 0.982 108 E HN 0.435 nan 8.360 nan 0.000 0.424 109 V N 2.931 122.690 119.914 -0.259 0.000 2.733 109 V HA 0.152 4.259 4.120 -0.022 0.000 0.306 109 V C -0.979 175.025 176.094 -0.150 0.000 1.084 109 V CA -1.010 61.178 62.300 -0.187 0.000 0.905 109 V CB 2.237 33.952 31.823 -0.181 0.000 1.010 109 V HN 0.592 nan 8.190 nan 0.000 0.424 110 D N 2.824 123.223 120.400 -0.001 0.000 2.280 110 D HA 0.495 5.122 4.640 -0.022 0.000 0.236 110 D C -0.533 175.765 176.300 -0.002 0.000 1.082 110 D CA -0.074 53.986 54.000 0.099 0.000 0.834 110 D CB 2.288 43.160 40.800 0.120 0.000 1.100 110 D HN 0.266 nan 8.370 nan 0.000 0.486 111 V N 3.260 123.176 119.914 0.004 0.000 2.328 111 V HA 0.298 4.405 4.120 -0.022 0.000 0.278 111 V C 0.078 176.121 176.094 -0.085 0.000 1.021 111 V CA -0.660 61.589 62.300 -0.084 0.000 0.838 111 V CB 1.508 33.268 31.823 -0.105 0.000 0.999 111 V HN 0.239 nan 8.190 nan 0.000 0.447 112 V N 7.900 127.655 119.914 -0.264 0.000 2.444 112 V HA 0.475 4.581 4.120 -0.022 0.000 0.294 112 V C -2.285 173.538 176.094 -0.451 0.000 1.022 112 V CA -1.896 60.147 62.300 -0.428 0.000 0.850 112 V CB 2.283 33.532 31.823 -0.956 0.000 0.992 112 V HN 0.667 nan 8.190 nan 0.000 0.426 113 P HA 0.452 nan 4.420 nan 0.000 0.284 113 P C -0.690 176.589 177.300 -0.035 0.000 1.253 113 P CA -0.120 62.990 63.100 0.016 0.000 0.800 113 P CB 1.498 33.213 31.700 0.025 0.000 0.961 114 C N 1.641 120.958 119.300 0.029 0.000 3.323 114 C HA 0.599 5.045 4.460 -0.022 0.000 0.324 114 C C -1.003 173.976 174.990 -0.018 0.000 1.428 114 C CA -1.093 57.927 59.018 0.004 0.000 1.368 114 C CB 0.407 28.248 27.740 0.168 0.000 1.731 114 C HN 0.489 nan 8.230 nan 0.000 0.455 115 Y N 0.887 121.304 120.300 0.195 0.000 2.313 115 Y HA 0.418 4.955 4.550 -0.022 0.000 0.332 115 Y C 0.969 176.943 175.900 0.124 0.000 1.071 115 Y CA -0.090 58.102 58.100 0.153 0.000 1.169 115 Y CB 0.910 39.448 38.460 0.129 0.000 1.192 115 Y HN 0.686 nan 8.280 nan 0.000 0.487 116 K N 5.656 126.191 120.400 0.226 0.000 2.167 116 K HA 0.227 4.534 4.320 -0.022 0.000 0.275 116 K C -1.132 175.566 176.600 0.164 0.000 1.103 116 K CA -0.020 56.343 56.287 0.127 0.000 0.963 116 K CB -0.427 32.094 32.500 0.035 0.000 1.243 116 K HN 0.659 nan 8.250 nan 0.000 0.407 117 L N 3.718 125.085 121.223 0.240 0.000 2.399 117 L HA 0.260 4.587 4.340 -0.022 0.000 0.265 117 L C 1.229 178.293 176.870 0.324 0.000 1.089 117 L CA -0.672 54.323 54.840 0.258 0.000 0.802 117 L CB 1.196 43.414 42.059 0.265 0.000 1.180 117 L HN 0.494 nan 8.230 nan 0.000 0.454 118 K N 0.121 120.655 120.400 0.224 0.000 2.137 118 K HA 0.115 4.421 4.320 -0.022 0.000 0.202 118 K C -0.098 176.660 176.600 0.263 0.000 1.052 118 K CA 0.745 57.162 56.287 0.217 0.000 0.961 118 K CB 0.252 32.818 32.500 0.109 0.000 0.741 118 K HN 0.482 nan 8.250 nan 0.000 0.452 119 E N 0.267 120.518 120.200 0.085 0.000 2.314 119 E HA 0.160 4.497 4.350 -0.022 0.000 0.272 119 E C -2.563 173.764 176.600 -0.455 0.000 0.884 119 E CA -1.965 54.305 56.400 -0.216 0.000 0.753 119 E CB 2.167 31.797 29.700 -0.117 0.000 1.213 119 E HN -0.148 nan 8.360 nan 0.000 0.432 120 P HA 0.124 nan 4.420 nan 0.000 0.236 120 P C -0.329 176.794 177.300 -0.296 0.000 1.709 120 P CA -0.128 62.587 63.100 -0.643 0.000 0.942 120 P CB 0.153 31.311 31.700 -0.904 0.000 1.615 121 K N 1.101 121.375 120.400 -0.209 0.000 2.098 121 K HA 0.201 4.507 4.320 -0.022 0.000 0.261 121 K C 0.611 177.166 176.600 -0.075 0.000 0.987 121 K CA -0.666 55.552 56.287 -0.115 0.000 0.916 121 K CB 0.285 32.731 32.500 -0.090 0.000 1.039 121 K HN -0.019 nan 8.250 nan 0.000 0.455 122 N N 0.781 119.452 118.700 -0.048 0.000 2.686 122 N HA -0.243 4.483 4.740 -0.022 0.000 0.261 122 N C -0.284 175.211 175.510 -0.024 0.000 1.001 122 N CA 0.381 53.413 53.050 -0.030 0.000 0.764 122 N CB -1.395 37.075 38.487 -0.028 0.000 0.898 122 N HN 0.524 nan 8.380 nan 0.000 0.544 123 I N 0.615 121.177 120.570 -0.014 0.000 2.775 123 I HA -0.116 4.040 4.170 -0.022 0.000 0.290 123 I C 1.713 177.854 176.117 0.040 0.000 1.203 123 I CA 0.838 62.148 61.300 0.018 0.000 1.433 123 I CB 0.659 38.669 38.000 0.016 0.000 1.354 123 I HN 0.226 nan 8.210 nan 0.000 0.579 124 K N 3.503 123.947 120.400 0.073 0.000 2.168 124 K HA 0.082 4.389 4.320 -0.022 0.000 0.201 124 K C 0.604 177.347 176.600 0.239 0.000 1.049 124 K CA 0.568 56.880 56.287 0.041 0.000 0.974 124 K CB 0.225 32.542 32.500 -0.305 0.000 0.792 124 K HN 0.753 nan 8.250 nan 0.000 0.463 125 S N -1.264 114.680 115.700 0.406 0.000 2.638 125 S HA 0.473 4.930 4.470 -0.022 0.000 0.298 125 S C 0.856 175.550 174.600 0.156 0.000 1.111 125 S CA -0.338 58.070 58.200 0.346 0.000 1.027 125 S CB 1.782 65.218 63.200 0.394 0.000 1.064 125 S HN 0.205 nan 8.310 nan 0.000 0.525 126 A N 1.087 123.965 122.820 0.098 0.000 2.070 126 A HA 0.036 4.342 4.320 -0.022 0.000 0.220 126 A C 1.775 179.310 177.584 -0.083 0.000 1.159 126 A CA 1.647 53.688 52.037 0.007 0.000 0.656 126 A CB -1.078 17.944 19.000 0.036 0.000 0.800 126 A HN 1.631 nan 8.150 nan 0.000 0.453 127 V N -4.077 115.716 119.914 -0.202 0.000 3.578 127 V HA 0.141 4.248 4.120 -0.022 0.000 0.290 127 V C 0.819 176.938 176.094 0.043 0.000 1.376 127 V CA 0.785 63.006 62.300 -0.132 0.000 1.083 127 V CB -0.135 31.506 31.823 -0.303 0.000 0.911 127 V HN 0.205 nan 8.190 nan 0.000 0.433 128 D N 1.762 122.199 120.400 0.061 0.000 2.263 128 D HA -0.084 4.542 4.640 -0.022 0.000 0.208 128 D C 2.222 178.594 176.300 0.119 0.000 0.971 128 D CA 1.092 55.183 54.000 0.151 0.000 0.867 128 D CB -0.115 40.804 40.800 0.198 0.000 0.929 128 D HN 0.514 nan 8.370 nan 0.000 0.492 129 R N -0.047 120.415 120.500 -0.064 0.000 2.148 129 R HA -0.022 4.305 4.340 -0.022 0.000 0.227 129 R C 2.060 178.039 176.300 -0.535 0.000 1.103 129 R CA 0.942 56.893 56.100 -0.249 0.000 0.983 129 R CB -0.319 29.713 30.300 -0.446 0.000 0.874 129 R HN 0.104 nan 8.270 nan 0.000 0.451 130 T N 1.447 115.688 114.554 -0.522 0.000 2.720 130 T HA -0.088 4.249 4.350 -0.022 0.000 0.268 130 T C -1.046 173.357 174.700 -0.495 0.000 1.037 130 T CA 1.282 62.999 62.100 -0.638 0.000 1.144 130 T CB -0.886 67.599 68.868 -0.638 0.000 0.864 130 T HN 0.206 nan 8.240 nan 0.000 0.444 131 P HA -0.013 nan 4.420 nan 0.000 0.218 131 P C 0.923 178.074 177.300 -0.249 0.000 1.149 131 P CA 0.960 63.850 63.100 -0.350 0.000 0.817 131 P CB -0.207 31.258 31.700 -0.391 0.000 0.785 132 F N -1.698 118.185 119.950 -0.112 0.000 2.206 132 F HA -0.089 4.424 4.527 -0.022 0.000 0.298 132 F C 2.516 178.390 175.800 0.124 0.000 1.090 132 F CA 1.195 59.196 58.000 0.001 0.000 1.323 132 F CB -1.334 37.652 39.000 -0.023 0.000 1.028 132 F HN 0.094 nan 8.300 nan 0.000 0.492 133 H N -1.929 117.212 119.070 0.118 0.000 2.321 133 H HA -0.282 4.261 4.556 -0.022 0.000 0.295 133 H C 2.100 177.550 175.328 0.202 0.000 1.102 133 H CA 1.698 57.766 56.048 0.034 0.000 1.266 133 H CB -0.307 29.172 29.762 -0.471 0.000 1.363 133 H HN 0.259 nan 8.280 nan 0.000 0.492 134 H N 1.075 120.234 119.070 0.147 0.000 2.321 134 H HA -0.069 4.474 4.556 -0.022 0.000 0.300 134 H C 2.059 177.464 175.328 0.129 0.000 1.087 134 H CA 1.338 57.452 56.048 0.110 0.000 1.319 134 H CB 0.205 29.966 29.762 -0.001 0.000 1.379 134 H HN 0.015 nan 8.280 nan 0.000 0.501 135 K N -0.403 120.025 120.400 0.047 0.000 2.097 135 K HA -0.189 4.118 4.320 -0.022 0.000 0.206 135 K C 2.197 178.840 176.600 0.072 0.000 1.049 135 K CA 1.239 57.526 56.287 0.001 0.000 0.933 135 K CB -0.852 31.674 32.500 0.043 0.000 0.717 135 K HN 0.446 nan 8.250 nan 0.000 0.442 136 W N 0.975 122.313 121.300 0.063 0.000 2.381 136 W HA -0.163 4.484 4.660 -0.022 0.000 0.301 136 W C 1.704 178.257 176.519 0.056 0.000 1.205 136 W CA 0.810 58.210 57.345 0.092 0.000 1.285 136 W CB -0.042 29.523 29.460 0.174 0.000 1.133 136 W HN -0.056 nan 8.180 nan 0.000 0.521 137 L N 1.136 122.530 121.223 0.286 0.000 2.270 137 L HA -0.081 4.246 4.340 -0.022 0.000 0.210 137 L C 2.482 179.311 176.870 -0.069 0.000 1.104 137 L CA 2.202 57.131 54.840 0.149 0.000 0.804 137 L CB -1.488 40.759 42.059 0.313 0.000 0.937 137 L HN 0.300 nan 8.230 nan 0.000 0.450 138 E N -1.097 118.993 120.200 -0.185 0.000 2.097 138 E HA -0.197 4.140 4.350 -0.022 0.000 0.196 138 E C 1.741 178.252 176.600 -0.148 0.000 1.000 138 E CA 1.494 57.754 56.400 -0.233 0.000 0.804 138 E CB -0.675 28.791 29.700 -0.390 0.000 0.740 138 E HN 0.386 nan 8.360 nan 0.000 0.454 139 G N -0.098 108.601 108.800 -0.168 0.000 3.189 139 G HA2 0.065 4.011 3.960 -0.022 0.000 0.225 139 G HA3 0.065 4.011 3.960 -0.022 0.000 0.225 139 G C 1.305 176.103 174.900 -0.169 0.000 1.159 139 G CA -0.315 44.696 45.100 -0.148 0.000 0.763 139 G HN 0.071 nan 8.290 nan 0.000 0.549 140 R N -0.988 119.390 120.500 -0.204 0.000 2.307 140 R HA 0.309 4.636 4.340 -0.022 0.000 0.200 140 R C 1.394 177.636 176.300 -0.096 0.000 0.893 140 R CA -0.170 55.804 56.100 -0.210 0.000 1.042 140 R CB 0.213 30.265 30.300 -0.414 0.000 1.059 140 R HN 0.285 nan 8.270 nan 0.000 0.530 141 I N 1.028 121.567 120.570 -0.052 0.000 3.783 141 I HA 0.026 4.183 4.170 -0.022 0.000 0.310 141 I C -0.084 176.033 176.117 0.000 0.000 1.274 141 I CA 0.226 61.531 61.300 0.008 0.000 1.294 141 I CB 0.237 38.271 38.000 0.056 0.000 1.051 141 I HN -0.177 nan 8.210 nan 0.000 0.435 142 K N 1.375 121.761 120.400 -0.023 0.000 2.530 142 K HA 0.101 4.408 4.320 -0.022 0.000 0.280 142 K C 1.193 177.782 176.600 -0.018 0.000 1.004 142 K CA 0.969 57.242 56.287 -0.023 0.000 1.071 142 K CB -0.539 31.940 32.500 -0.036 0.000 0.876 142 K HN 0.422 nan 8.250 nan 0.000 0.487 143 G N 2.913 111.704 108.800 -0.016 0.000 2.189 143 G HA2 -0.339 3.608 3.960 -0.022 0.000 0.267 143 G HA3 -0.339 3.608 3.960 -0.022 0.000 0.267 143 G C 0.509 175.406 174.900 -0.006 0.000 0.975 143 G CA 0.677 45.768 45.100 -0.015 0.000 0.644 143 G HN 0.636 nan 8.290 nan 0.000 0.537 144 K N -0.020 120.382 120.400 0.004 0.000 2.438 144 K HA 0.166 4.473 4.320 -0.022 0.000 0.205 144 K C 1.574 178.187 176.600 0.021 0.000 1.033 144 K CA 0.128 56.427 56.287 0.020 0.000 1.089 144 K CB 0.342 32.865 32.500 0.039 0.000 0.857 144 K HN 0.368 nan 8.250 nan 0.000 0.522 145 E N 1.243 121.444 120.200 0.001 0.000 2.070 145 E HA -0.211 4.126 4.350 -0.022 0.000 0.197 145 E C 1.054 177.634 176.600 -0.034 0.000 1.004 145 E CA 1.276 57.669 56.400 -0.012 0.000 0.805 145 E CB -0.202 29.472 29.700 -0.044 0.000 0.744 145 E HN 0.269 nan 8.360 nan 0.000 0.451 146 N N 0.834 119.505 118.700 -0.048 0.000 2.409 146 N HA -0.083 4.644 4.740 -0.022 0.000 0.179 146 N C 1.605 177.083 175.510 -0.053 0.000 1.032 146 N CA 0.553 53.559 53.050 -0.074 0.000 0.898 146 N CB -0.046 38.389 38.487 -0.087 0.000 0.971 146 N HN 0.198 nan 8.380 nan 0.000 0.441 147 E N 0.720 120.920 120.200 -0.000 0.000 2.077 147 E HA -0.060 4.277 4.350 -0.022 0.000 0.193 147 E C 2.100 178.743 176.600 0.072 0.000 0.989 147 E CA 0.504 56.938 56.400 0.057 0.000 0.800 147 E CB -0.379 29.381 29.700 0.100 0.000 0.746 147 E HN 0.120 nan 8.360 nan 0.000 0.452 148 V N 1.410 121.361 119.914 0.062 0.000 2.295 148 V HA -0.250 3.857 4.120 -0.022 0.000 0.246 148 V C 2.422 178.530 176.094 0.023 0.000 1.049 148 V CA 1.863 64.210 62.300 0.078 0.000 1.024 148 V CB -0.476 31.403 31.823 0.093 0.000 0.648 148 V HN 0.173 nan 8.190 nan 0.000 0.447 149 R N -0.400 120.080 120.500 -0.033 0.000 2.096 149 R HA -0.092 4.235 4.340 -0.022 0.000 0.235 149 R C 2.294 178.524 176.300 -0.116 0.000 1.127 149 R CA 1.326 57.375 56.100 -0.086 0.000 0.968 149 R CB -0.435 29.788 30.300 -0.128 0.000 0.861 149 R HN 0.422 nan 8.270 nan 0.000 0.440 150 L N 0.226 121.349 121.223 -0.167 0.000 2.017 150 L HA -0.217 4.110 4.340 -0.022 0.000 0.208 150 L C 2.365 179.056 176.870 -0.298 0.000 1.073 150 L CA 0.844 55.489 54.840 -0.326 0.000 0.745 150 L CB -0.471 41.220 42.059 -0.612 0.000 0.894 150 L HN 0.201 nan 8.230 nan 0.000 0.432 151 L N 0.044 121.222 121.223 -0.074 0.000 2.017 151 L HA -0.212 4.115 4.340 -0.022 0.000 0.208 151 L C 2.531 179.439 176.870 0.064 0.000 1.073 151 L CA 1.829 56.780 54.840 0.184 0.000 0.745 151 L CB -0.568 41.653 42.059 0.271 0.000 0.894 151 L HN 0.101 nan 8.230 nan 0.000 0.432 152 K N -0.656 119.706 120.400 -0.063 0.000 2.032 152 K HA -0.140 4.167 4.320 -0.022 0.000 0.209 152 K C 2.007 178.407 176.600 -0.334 0.000 1.048 152 K CA 1.381 57.455 56.287 -0.355 0.000 0.927 152 K CB -0.844 31.398 32.500 -0.431 0.000 0.712 152 K HN 0.564 nan 8.250 nan 0.000 0.441 153 G N 1.022 109.743 108.800 -0.131 0.000 2.418 153 G HA2 -0.272 3.674 3.960 -0.022 0.000 0.217 153 G HA3 -0.272 3.674 3.960 -0.022 0.000 0.217 153 G C 1.371 176.297 174.900 0.045 0.000 1.158 153 G CA 0.478 45.574 45.100 -0.007 0.000 0.771 153 G HN 0.230 nan 8.290 nan 0.000 0.545 154 F N 1.153 121.015 119.950 -0.147 0.000 2.095 154 F HA -0.027 4.487 4.527 -0.022 0.000 0.298 154 F C 2.484 178.189 175.800 -0.158 0.000 1.104 154 F CA 1.346 59.129 58.000 -0.363 0.000 1.232 154 F CB -0.165 38.608 39.000 -0.377 0.000 0.987 154 F HN 0.055 nan 8.300 nan 0.000 0.475 155 L N 0.086 121.331 121.223 0.037 0.000 2.027 155 L HA -0.226 4.101 4.340 -0.022 0.000 0.206 155 L C 2.567 179.445 176.870 0.012 0.000 1.074 155 L CA 1.765 56.606 54.840 0.002 0.000 0.745 155 L CB -0.786 41.306 42.059 0.055 0.000 0.898 155 L HN 0.068 nan 8.230 nan 0.000 0.433 156 K N 0.325 120.720 120.400 -0.008 0.000 2.057 156 K HA -0.186 4.120 4.320 -0.022 0.000 0.207 156 K C 2.090 178.682 176.600 -0.013 0.000 1.049 156 K CA 1.390 57.706 56.287 0.048 0.000 0.931 156 K CB -0.125 32.356 32.500 -0.030 0.000 0.714 156 K HN 0.281 nan 8.250 nan 0.000 0.440 157 A N 1.042 123.813 122.820 -0.082 0.000 2.070 157 A HA -0.095 4.212 4.320 -0.022 0.000 0.220 157 A C 1.233 178.716 177.584 -0.167 0.000 1.159 157 A CA 1.290 53.256 52.037 -0.117 0.000 0.656 157 A CB -0.189 18.734 19.000 -0.128 0.000 0.800 157 A HN 0.369 nan 8.150 nan 0.000 0.453 158 N N -0.907 117.683 118.700 -0.183 0.000 2.238 158 N HA 0.193 4.920 4.740 -0.022 0.000 0.222 158 N C 0.903 176.375 175.510 -0.063 0.000 1.133 158 N CA 0.730 53.680 53.050 -0.166 0.000 0.854 158 N CB 0.653 38.983 38.487 -0.260 0.000 1.041 158 N HN 0.531 nan 8.380 nan 0.000 0.510 159 G N 2.005 110.790 108.800 -0.025 0.000 2.168 159 G HA2 -0.269 3.677 3.960 -0.022 0.000 0.257 159 G HA3 -0.269 3.677 3.960 -0.022 0.000 0.257 159 G C 0.562 175.500 174.900 0.062 0.000 0.997 159 G CA 0.698 45.808 45.100 0.016 0.000 0.708 159 G HN 0.556 nan 8.290 nan 0.000 0.520 160 I N -3.703 116.932 120.570 0.110 0.000 3.833 160 I HA 0.539 4.695 4.170 -0.022 0.000 0.328 160 I C 0.185 176.466 176.117 0.273 0.000 1.554 160 I CA -1.142 60.267 61.300 0.182 0.000 1.116 160 I CB 0.332 38.474 38.000 0.236 0.000 1.182 160 I HN 0.015 nan 8.210 nan 0.000 0.459 161 Y N 2.931 123.285 120.300 0.090 0.000 2.367 161 Y HA 0.702 5.239 4.550 -0.022 0.000 0.342 161 Y C 0.436 176.390 175.900 0.090 0.000 0.979 161 Y CA -0.122 58.040 58.100 0.102 0.000 1.161 161 Y CB 0.687 39.189 38.460 0.070 0.000 1.155 161 Y HN 0.417 nan 8.280 nan 0.000 0.503 162 G N 3.383 111.884 108.800 -0.497 0.000 2.841 162 G HA2 0.266 4.213 3.960 -0.022 0.000 0.684 162 G HA3 0.266 4.213 3.960 -0.022 0.000 0.684 162 G C -0.272 174.510 174.900 -0.197 0.000 1.273 162 G CA -0.349 44.510 45.100 -0.402 0.000 0.811 162 G HN 1.161 nan 8.290 nan 0.000 0.631 163 A N 1.134 123.842 122.820 -0.187 0.000 2.238 163 A HA 0.459 4.766 4.320 -0.022 0.000 0.210 163 A C 1.228 178.684 177.584 -0.214 0.000 1.179 163 A CA 1.333 53.265 52.037 -0.175 0.000 0.827 163 A CB -0.195 18.710 19.000 -0.158 0.000 0.856 163 A HN 1.234 nan 8.150 nan 0.000 0.488 164 E N -0.266 119.830 120.200 -0.174 0.000 2.418 164 E HA -0.073 4.264 4.350 -0.022 0.000 0.261 164 E C -0.047 176.463 176.600 -0.150 0.000 1.070 164 E CA -0.118 56.184 56.400 -0.164 0.000 0.931 164 E CB 0.171 29.830 29.700 -0.069 0.000 0.954 164 E HN 0.506 nan 8.360 nan 0.000 0.439 165 Y N 1.109 121.416 120.300 0.011 0.000 2.241 165 Y HA -0.235 4.301 4.550 -0.022 0.000 0.286 165 Y C 2.672 178.563 175.900 -0.015 0.000 1.166 165 Y CA 1.918 60.040 58.100 0.037 0.000 1.203 165 Y CB -0.146 38.378 38.460 0.106 0.000 0.977 165 Y HN 0.550 nan 8.280 nan 0.000 0.529 166 K N -0.174 120.203 120.400 -0.037 0.000 2.211 166 K HA -0.124 4.183 4.320 -0.022 0.000 0.203 166 K C 1.399 177.896 176.600 -0.172 0.000 1.050 166 K CA 1.371 57.426 56.287 -0.387 0.000 0.945 166 K CB 0.053 32.154 32.500 -0.665 0.000 0.732 166 K HN 0.199 nan 8.250 nan 0.000 0.451 167 V N -0.221 119.646 119.914 -0.079 0.000 3.013 167 V HA 0.082 4.188 4.120 -0.022 0.000 0.238 167 V C 0.379 176.468 176.094 -0.007 0.000 1.161 167 V CA 0.042 62.318 62.300 -0.040 0.000 1.170 167 V CB -0.212 31.585 31.823 -0.043 0.000 0.917 167 V HN 0.301 nan 8.190 nan 0.000 0.478 168 R N 0.604 121.089 120.500 -0.025 0.000 3.333 168 R HA -0.170 4.157 4.340 -0.022 0.000 0.256 168 R C 0.519 176.788 176.300 -0.053 0.000 1.010 168 R CA 0.382 56.462 56.100 -0.033 0.000 0.680 168 R CB -1.766 28.559 30.300 0.042 0.000 1.102 168 R HN 0.644 nan 8.270 nan 0.000 0.440 169 G N -0.319 108.445 108.800 -0.060 0.000 3.135 169 G HA2 0.634 4.581 3.960 -0.022 0.000 0.159 169 G HA3 0.634 4.581 3.960 -0.022 0.000 0.159 169 G C -0.838 174.002 174.900 -0.100 0.000 1.244 169 G CA -0.787 44.309 45.100 -0.007 0.000 0.965 169 G HN 0.065 nan 8.290 nan 0.000 0.599 170 F N 1.696 121.607 119.950 -0.065 0.000 2.405 170 F HA 0.428 4.942 4.527 -0.022 0.000 0.355 170 F C 1.260 176.986 175.800 -0.123 0.000 1.121 170 F CA -0.771 57.199 58.000 -0.049 0.000 1.112 170 F CB 1.505 40.505 39.000 0.001 0.000 1.126 170 F HN 0.356 nan 8.300 nan 0.000 0.481 171 S N 1.567 117.282 115.700 0.025 0.000 2.584 171 S HA 0.281 4.738 4.470 -0.022 0.000 0.270 171 S C 1.450 176.123 174.600 0.122 0.000 1.346 171 S CA -0.355 57.820 58.200 -0.042 0.000 1.018 171 S CB 1.210 64.419 63.200 0.015 0.000 0.899 171 S HN 0.852 nan 8.310 nan 0.000 0.542 172 G N 0.816 109.705 108.800 0.148 0.000 2.529 172 G HA2 -0.303 3.644 3.960 -0.022 0.000 0.219 172 G HA3 -0.303 3.644 3.960 -0.022 0.000 0.219 172 G C 1.133 176.215 174.900 0.303 0.000 1.177 172 G CA 1.326 46.649 45.100 0.371 0.000 0.773 172 G HN 0.889 nan 8.290 nan 0.000 0.573 173 Y N 0.978 121.344 120.300 0.108 0.000 2.165 173 Y HA -0.099 4.437 4.550 -0.022 0.000 0.286 173 Y C 2.486 178.411 175.900 0.041 0.000 1.155 173 Y CA 1.527 59.652 58.100 0.042 0.000 1.164 173 Y CB -0.537 37.876 38.460 -0.079 0.000 0.978 173 Y HN 0.147 nan 8.280 nan 0.000 0.513 174 L N -0.065 121.136 121.223 -0.036 0.000 2.042 174 L HA -0.238 4.089 4.340 -0.022 0.000 0.210 174 L C 2.390 179.298 176.870 0.063 0.000 1.076 174 L CA 1.993 56.791 54.840 -0.070 0.000 0.749 174 L CB -1.414 40.682 42.059 0.063 0.000 0.893 174 L HN 0.432 nan 8.230 nan 0.000 0.432 175 C N -0.211 119.198 119.300 0.182 0.000 2.413 175 C HA -0.165 4.282 4.460 -0.022 0.000 0.276 175 C C 2.564 177.650 174.990 0.161 0.000 1.248 175 C CA 1.068 60.211 59.018 0.207 0.000 1.742 175 C CB -1.040 26.849 27.740 0.248 0.000 2.017 175 C HN 0.604 nan 8.230 nan 0.000 0.481 176 E N 0.595 120.870 120.200 0.125 0.000 2.077 176 E HA -0.173 4.164 4.350 -0.022 0.000 0.193 176 E C 2.112 178.765 176.600 0.089 0.000 0.989 176 E CA 1.062 57.536 56.400 0.124 0.000 0.800 176 E CB -0.217 29.584 29.700 0.169 0.000 0.746 176 E HN 0.612 nan 8.360 nan 0.000 0.452 177 L N 0.622 121.802 121.223 -0.071 0.000 2.042 177 L HA -0.225 4.102 4.340 -0.022 0.000 0.210 177 L C 2.487 179.413 176.870 0.095 0.000 1.076 177 L CA 0.982 55.779 54.840 -0.071 0.000 0.749 177 L CB -0.487 41.358 42.059 -0.358 0.000 0.893 177 L HN 0.207 nan 8.230 nan 0.000 0.432 178 L N -0.671 120.642 121.223 0.150 0.000 2.042 178 L HA -0.251 4.075 4.340 -0.022 0.000 0.210 178 L C 2.550 179.652 176.870 0.387 0.000 1.076 178 L CA 0.971 56.013 54.840 0.336 0.000 0.749 178 L CB -0.456 41.869 42.059 0.443 0.000 0.893 178 L HN 0.245 nan 8.230 nan 0.000 0.432 179 I N -0.717 120.022 120.570 0.282 0.000 2.315 179 I HA -0.190 3.967 4.170 -0.022 0.000 0.248 179 I C 2.539 178.781 176.117 0.208 0.000 1.117 179 I CA 1.178 62.625 61.300 0.245 0.000 1.404 179 I CB -0.901 37.212 38.000 0.188 0.000 1.071 179 I HN 0.039 nan 8.210 nan 0.000 0.419 180 V N 0.470 120.506 119.914 0.203 0.000 2.343 180 V HA -0.289 3.818 4.120 -0.022 0.000 0.247 180 V C 2.378 178.574 176.094 0.171 0.000 1.051 180 V CA 1.680 64.089 62.300 0.182 0.000 1.036 180 V CB -0.762 31.213 31.823 0.253 0.000 0.654 180 V HN 0.247 nan 8.190 nan 0.000 0.451 181 F N -0.289 119.675 119.950 0.023 0.000 2.146 181 F HA -0.173 4.341 4.527 -0.022 0.000 0.298 181 F C 2.065 177.752 175.800 -0.189 0.000 1.096 181 F CA 1.770 59.687 58.000 -0.137 0.000 1.275 181 F CB -0.132 38.681 39.000 -0.312 0.000 1.008 181 F HN 0.187 nan 8.300 nan 0.000 0.480 182 Y N -0.861 119.552 120.300 0.189 0.000 2.507 182 Y HA 0.320 4.857 4.550 -0.022 0.000 0.263 182 Y C 2.083 178.001 175.900 0.029 0.000 1.093 182 Y CA 0.391 58.545 58.100 0.090 0.000 1.285 182 Y CB 0.114 38.685 38.460 0.185 0.000 1.115 182 Y HN 0.166 nan 8.280 nan 0.000 0.533 183 G N -0.037 108.870 108.800 0.178 0.000 2.284 183 G HA2 -0.234 3.713 3.960 -0.022 0.000 0.230 183 G HA3 -0.234 3.713 3.960 -0.022 0.000 0.230 183 G C 0.290 175.255 174.900 0.107 0.000 1.021 183 G CA 0.272 45.434 45.100 0.103 0.000 0.619 183 G HN 0.701 nan 8.290 nan 0.000 0.510 184 S N -1.433 114.348 115.700 0.136 0.000 2.587 184 S HA 0.630 5.086 4.470 -0.022 0.000 0.269 184 S C 0.372 175.047 174.600 0.125 0.000 1.154 184 S CA 0.317 58.587 58.200 0.117 0.000 0.824 184 S CB 1.083 64.327 63.200 0.075 0.000 1.118 184 S HN 1.267 nan 8.310 nan 0.000 0.462 185 F N 1.266 121.212 119.950 -0.008 0.000 2.069 185 F HA -0.058 4.456 4.527 -0.022 0.000 0.298 185 F C 1.830 177.546 175.800 -0.140 0.000 1.113 185 F CA 1.946 59.903 58.000 -0.072 0.000 1.214 185 F CB -0.223 38.724 39.000 -0.088 0.000 0.978 185 F HN 0.579 nan 8.300 nan 0.000 0.474 186 L N 0.998 122.091 121.223 -0.216 0.000 2.012 186 L HA -0.199 4.127 4.340 -0.022 0.000 0.210 186 L C 2.343 179.009 176.870 -0.341 0.000 1.073 186 L CA 1.866 56.511 54.840 -0.324 0.000 0.748 186 L CB -1.036 40.989 42.059 -0.057 0.000 0.891 186 L HN 0.136 nan 8.230 nan 0.000 0.431 187 E N -0.816 119.266 120.200 -0.197 0.000 2.110 187 E HA -0.171 4.166 4.350 -0.022 0.000 0.193 187 E C 2.086 178.456 176.600 -0.384 0.000 0.988 187 E CA 1.694 57.985 56.400 -0.182 0.000 0.804 187 E CB -0.505 29.190 29.700 -0.008 0.000 0.745 187 E HN 0.541 nan 8.360 nan 0.000 0.458 188 T N 1.154 115.486 114.554 -0.370 0.000 2.708 188 T HA -0.107 4.229 4.350 -0.022 0.000 0.266 188 T C 2.164 176.447 174.700 -0.695 0.000 1.037 188 T CA 1.321 63.108 62.100 -0.521 0.000 1.146 188 T CB -0.328 68.496 68.868 -0.072 0.000 0.865 188 T HN -0.025 nan 8.240 nan 0.000 0.435 189 V N 1.386 120.841 119.914 -0.765 0.000 2.343 189 V HA -0.189 3.917 4.120 -0.022 0.000 0.247 189 V C 2.443 178.127 176.094 -0.684 0.000 1.051 189 V CA 1.675 63.446 62.300 -0.881 0.000 1.036 189 V CB -0.469 30.644 31.823 -1.184 0.000 0.654 189 V HN 0.468 nan 8.190 nan 0.000 0.451 190 K N -0.033 120.047 120.400 -0.534 0.000 2.057 190 K HA -0.115 4.191 4.320 -0.022 0.000 0.206 190 K C 2.015 178.386 176.600 -0.382 0.000 1.050 190 K CA 1.454 57.514 56.287 -0.379 0.000 0.935 190 K CB -0.236 32.105 32.500 -0.264 0.000 0.715 190 K HN 0.451 nan 8.250 nan 0.000 0.439 191 N N 0.616 119.023 118.700 -0.487 0.000 2.300 191 N HA -0.065 4.662 4.740 -0.022 0.000 0.179 191 N C 1.714 176.896 175.510 -0.546 0.000 1.016 191 N CA 0.946 53.753 53.050 -0.405 0.000 0.876 191 N CB 0.024 38.236 38.487 -0.458 0.000 0.979 191 N HN 0.139 nan 8.380 nan 0.000 0.432 192 A N 1.860 124.083 122.820 -0.995 0.000 2.070 192 A HA -0.103 4.204 4.320 -0.022 0.000 0.220 192 A C 2.079 179.169 177.584 -0.825 0.000 1.159 192 A CA 0.787 51.825 52.037 -1.665 0.000 0.656 192 A CB -0.378 17.558 19.000 -1.774 0.000 0.800 192 A HN 0.252 nan 8.150 nan 0.000 0.453 193 R N -0.726 119.446 120.500 -0.546 0.000 2.211 193 R HA -0.104 4.222 4.340 -0.022 0.000 0.240 193 R C 1.530 177.755 176.300 -0.126 0.000 1.144 193 R CA 1.441 57.365 56.100 -0.294 0.000 0.992 193 R CB -0.205 29.950 30.300 -0.241 0.000 0.869 193 R HN 0.442 nan 8.270 nan 0.000 0.462 194 R N -0.945 119.509 120.500 -0.078 0.000 2.432 194 R HA 0.056 4.383 4.340 -0.022 0.000 0.260 194 R C -0.457 176.017 176.300 0.289 0.000 0.935 194 R CA -0.444 55.710 56.100 0.091 0.000 1.080 194 R CB 0.399 30.756 30.300 0.095 0.000 1.155 194 R HN 0.021 nan 8.270 nan 0.000 0.531 195 W N 2.109 123.480 121.300 0.117 0.000 2.181 195 W HA 0.084 4.731 4.660 -0.022 0.000 0.335 195 W C 1.102 177.709 176.519 0.147 0.000 1.310 195 W CA -0.396 57.065 57.345 0.193 0.000 1.226 195 W CB 0.351 29.963 29.460 0.253 0.000 1.155 195 W HN -0.059 nan 8.180 nan 0.000 0.565 196 T N -0.730 114.057 114.554 0.388 0.000 2.907 196 T HA 0.434 4.770 4.350 -0.022 0.000 0.290 196 T C 0.982 175.826 174.700 0.240 0.000 1.066 196 T CA -1.012 61.236 62.100 0.246 0.000 1.012 196 T CB 1.675 70.653 68.868 0.182 0.000 1.184 196 T HN 0.530 nan 8.240 nan 0.000 0.522 197 R N 0.218 120.817 120.500 0.165 0.000 2.357 197 R HA 0.060 4.386 4.340 -0.022 0.000 0.202 197 R C 0.881 177.289 176.300 0.180 0.000 1.047 197 R CA 0.399 56.592 56.100 0.155 0.000 1.034 197 R CB -0.180 30.180 30.300 0.100 0.000 0.875 197 R HN 0.425 nan 8.270 nan 0.000 0.473 198 R N 0.510 121.109 120.500 0.165 0.000 2.472 198 R HA 0.148 4.475 4.340 -0.022 0.000 0.279 198 R C -0.246 176.105 176.300 0.086 0.000 0.953 198 R CA -0.001 56.167 56.100 0.113 0.000 1.088 198 R CB 0.883 31.230 30.300 0.078 0.000 1.197 198 R HN 0.040 nan 8.270 nan 0.000 0.536 199 T N 1.994 116.635 114.554 0.145 0.000 2.853 199 T HA 0.172 4.509 4.350 -0.022 0.000 0.298 199 T C 0.141 174.686 174.700 -0.258 0.000 0.978 199 T CA 0.264 62.373 62.100 0.014 0.000 1.152 199 T CB 1.562 70.490 68.868 0.101 0.000 0.914 199 T HN -0.204 nan 8.240 nan 0.000 0.539 200 V N 5.869 125.636 119.914 -0.245 0.000 2.384 200 V HA 0.430 4.536 4.120 -0.022 0.000 0.287 200 V C 0.078 175.946 176.094 -0.377 0.000 1.020 200 V CA -0.748 61.356 62.300 -0.326 0.000 0.850 200 V CB 1.305 32.986 31.823 -0.237 0.000 0.987 200 V HN 0.773 nan 8.190 nan 0.000 0.436 201 I N 4.139 124.389 120.570 -0.534 0.000 2.330 201 I HA 0.378 4.535 4.170 -0.022 0.000 0.289 201 I C -0.517 175.287 176.117 -0.522 0.000 1.001 201 I CA -0.159 60.746 61.300 -0.658 0.000 1.193 201 I CB 1.513 38.988 38.000 -0.875 0.000 1.345 201 I HN 0.511 nan 8.210 nan 0.000 0.461 202 D N 6.500 126.658 120.400 -0.404 0.000 2.458 202 D HA 0.113 4.740 4.640 -0.022 0.000 0.258 202 D C 0.698 176.952 176.300 -0.077 0.000 1.134 202 D CA -0.215 53.660 54.000 -0.208 0.000 0.915 202 D CB 1.593 42.320 40.800 -0.121 0.000 1.028 202 D HN 0.293 nan 8.370 nan 0.000 0.508 203 V N 3.890 123.733 119.914 -0.118 0.000 2.407 203 V HA -0.222 3.885 4.120 -0.022 0.000 0.248 203 V C 2.107 178.337 176.094 0.227 0.000 1.055 203 V CA 2.570 64.983 62.300 0.188 0.000 1.049 203 V CB -0.246 31.659 31.823 0.137 0.000 0.662 203 V HN 0.593 nan 8.190 nan 0.000 0.455 204 A N -0.837 122.031 122.820 0.081 0.000 1.972 204 A HA -0.199 4.107 4.320 -0.022 0.000 0.219 204 A C 2.201 179.872 177.584 0.145 0.000 1.169 204 A CA 1.892 54.029 52.037 0.165 0.000 0.635 204 A CB -0.400 18.630 19.000 0.050 0.000 0.810 204 A HN 0.607 nan 8.150 nan 0.000 0.446 205 K N -1.566 118.893 120.400 0.098 0.000 2.404 205 K HA 0.224 4.531 4.320 -0.022 0.000 0.194 205 K C 0.915 177.580 176.600 0.107 0.000 1.023 205 K CA 0.429 56.764 56.287 0.080 0.000 1.094 205 K CB 0.052 32.574 32.500 0.035 0.000 0.841 205 K HN 0.607 nan 8.250 nan 0.000 0.523 206 G N 2.627 111.534 108.800 0.178 0.000 2.198 206 G HA2 -0.307 3.639 3.960 -0.022 0.000 0.260 206 G HA3 -0.307 3.639 3.960 -0.022 0.000 0.260 206 G C -0.324 174.697 174.900 0.202 0.000 1.025 206 G CA 0.588 45.777 45.100 0.148 0.000 0.769 206 G HN 0.441 nan 8.290 nan 0.000 0.507 207 E N -0.716 119.692 120.200 0.348 0.000 2.248 207 E HA 0.606 4.943 4.350 -0.022 0.000 0.267 207 E C -0.580 176.153 176.600 0.222 0.000 0.877 207 E CA -0.903 55.630 56.400 0.223 0.000 0.759 207 E CB 2.186 31.938 29.700 0.086 0.000 1.182 207 E HN 0.135 nan 8.360 nan 0.000 0.418 208 V N 4.979 125.018 119.914 0.208 0.000 2.459 208 V HA 0.570 4.677 4.120 -0.022 0.000 0.295 208 V C 0.103 176.223 176.094 0.043 0.000 1.029 208 V CA -0.458 61.898 62.300 0.094 0.000 0.874 208 V CB 1.241 33.182 31.823 0.197 0.000 0.985 208 V HN 0.744 nan 8.190 nan 0.000 0.438 209 R N 3.365 123.851 120.500 -0.024 0.000 3.003 209 R HA 0.703 5.030 4.340 -0.022 0.000 0.251 209 R C -1.096 175.184 176.300 -0.035 0.000 1.265 209 R CA -1.149 54.937 56.100 -0.024 0.000 1.026 209 R CB 1.926 32.198 30.300 -0.046 0.000 1.307 209 R HN 0.413 nan 8.270 nan 0.000 0.475 210 K N -0.125 120.258 120.400 -0.028 0.000 2.244 210 K HA 0.495 4.802 4.320 -0.022 0.000 0.260 210 K C -0.984 175.589 176.600 -0.044 0.000 0.951 210 K CA -0.507 55.770 56.287 -0.017 0.000 0.826 210 K CB 1.990 34.495 32.500 0.008 0.000 1.108 210 K HN 0.777 nan 8.250 nan 0.000 0.433 211 G N 1.503 110.277 108.800 -0.043 0.000 3.183 211 G HA2 0.138 4.085 3.960 -0.022 0.000 0.247 211 G HA3 0.138 4.085 3.960 -0.022 0.000 0.247 211 G C -0.121 174.772 174.900 -0.012 0.000 1.211 211 G CA -0.263 44.803 45.100 -0.058 0.000 0.835 211 G HN 0.549 nan 8.290 nan 0.000 0.604 212 E N 0.076 120.272 120.200 -0.006 0.000 2.230 212 E HA 0.135 4.472 4.350 -0.022 0.000 0.192 212 E C 0.312 176.947 176.600 0.059 0.000 0.987 212 E CA 1.042 57.457 56.400 0.025 0.000 0.841 212 E CB 0.445 30.159 29.700 0.023 0.000 0.783 212 E HN 0.606 nan 8.360 nan 0.000 0.481 213 E N -1.276 118.975 120.200 0.084 0.000 2.456 213 E HA 0.276 4.613 4.350 -0.022 0.000 0.278 213 E C -1.012 175.680 176.600 0.152 0.000 1.034 213 E CA -0.950 55.524 56.400 0.124 0.000 0.846 213 E CB 0.011 29.786 29.700 0.124 0.000 1.460 213 E HN -0.115 nan 8.360 nan 0.000 0.463 214 F N 1.451 121.407 119.950 0.010 0.000 2.533 214 F HA 0.465 4.979 4.527 -0.022 0.000 0.378 214 F C -0.899 174.883 175.800 -0.031 0.000 1.070 214 F CA -0.005 57.966 58.000 -0.049 0.000 1.172 214 F CB 0.096 39.036 39.000 -0.100 0.000 1.085 214 F HN 0.397 nan 8.300 nan 0.000 0.552 215 F N 6.352 125.867 119.950 -0.726 0.000 2.617 215 F HA 0.506 5.020 4.527 -0.022 0.000 0.325 215 F C -1.599 173.783 175.800 -0.696 0.000 1.179 215 F CA -0.927 56.760 58.000 -0.521 0.000 0.965 215 F CB 1.272 40.088 39.000 -0.306 0.000 1.232 215 F HN 0.056 nan 8.300 nan 0.000 0.461 216 V N 6.779 126.428 119.914 -0.443 0.000 2.311 216 V HA 0.251 4.357 4.120 -0.022 0.000 0.275 216 V C -0.284 175.710 176.094 -0.167 0.000 1.022 216 V CA -0.794 61.275 62.300 -0.386 0.000 0.830 216 V CB 1.141 32.703 31.823 -0.434 0.000 1.012 216 V HN 0.496 nan 8.190 nan 0.000 0.452 217 V N 4.121 124.012 119.914 -0.038 0.000 2.479 217 V HA 0.083 4.190 4.120 -0.022 0.000 0.281 217 V C 0.677 176.705 176.094 -0.110 0.000 1.031 217 V CA -0.201 62.133 62.300 0.057 0.000 1.038 217 V CB 0.884 32.696 31.823 -0.018 0.000 0.981 217 V HN 0.833 nan 8.190 nan 0.000 0.478 218 D N 8.336 128.694 120.400 -0.070 0.000 2.434 218 D HA 0.067 4.693 4.640 -0.022 0.000 0.252 218 D C -1.226 174.960 176.300 -0.190 0.000 1.185 218 D CA -1.661 52.279 54.000 -0.100 0.000 0.886 218 D CB 1.772 42.594 40.800 0.037 0.000 1.148 218 D HN 0.302 nan 8.370 nan 0.000 0.483 219 P HA -0.083 nan 4.420 nan 0.000 0.234 219 P C 1.147 178.217 177.300 -0.384 0.000 1.167 219 P CA 0.281 63.033 63.100 -0.580 0.000 0.763 219 P CB 0.552 31.338 31.700 -1.523 0.000 0.835 220 V N -0.610 119.173 119.914 -0.219 0.000 3.644 220 V HA 0.143 4.249 4.120 -0.022 0.000 0.267 220 V C 0.234 176.273 176.094 -0.091 0.000 1.277 220 V CA 0.787 63.039 62.300 -0.081 0.000 1.096 220 V CB -0.208 31.668 31.823 0.088 0.000 0.828 220 V HN 0.086 nan 8.190 nan 0.000 0.446 221 D N -0.567 119.793 120.400 -0.066 0.000 2.333 221 D HA 0.061 4.687 4.640 -0.022 0.000 0.225 221 D C 0.966 177.256 176.300 -0.017 0.000 1.345 221 D CA -0.076 53.894 54.000 -0.050 0.000 0.971 221 D CB 0.973 41.751 40.800 -0.037 0.000 1.451 221 D HN 0.433 nan 8.370 nan 0.000 0.561 222 E N 2.103 122.289 120.200 -0.025 0.000 2.333 222 E HA -0.153 4.184 4.350 -0.022 0.000 0.198 222 E C 0.808 177.435 176.600 0.044 0.000 1.007 222 E CA 0.570 56.963 56.400 -0.012 0.000 0.845 222 E CB 0.197 29.870 29.700 -0.044 0.000 0.766 222 E HN 0.108 nan 8.360 nan 0.000 0.507 223 K N 0.599 121.032 120.400 0.054 0.000 2.365 223 K HA 0.084 4.391 4.320 -0.022 0.000 0.197 223 K C 0.871 177.589 176.600 0.196 0.000 1.042 223 K CA 0.136 56.489 56.287 0.111 0.000 0.987 223 K CB 0.074 32.604 32.500 0.051 0.000 0.779 223 K HN 0.003 nan 8.250 nan 0.000 0.484 224 R N 2.778 123.349 120.500 0.118 0.000 2.234 224 R HA 0.072 4.399 4.340 -0.022 0.000 0.324 224 R C -0.600 175.631 176.300 -0.114 0.000 1.054 224 R CA -0.176 55.933 56.100 0.014 0.000 0.912 224 R CB 0.163 30.473 30.300 0.016 0.000 1.030 224 R HN -0.052 nan 8.270 nan 0.000 0.455 225 N N 3.775 122.163 118.700 -0.521 0.000 2.406 225 N HA 0.011 4.738 4.740 -0.022 0.000 0.251 225 N C 0.920 176.157 175.510 -0.456 0.000 1.069 225 N CA -0.106 52.355 53.050 -0.983 0.000 0.947 225 N CB 1.108 38.672 38.487 -1.540 0.000 1.111 225 N HN 0.309 nan 8.380 nan 0.000 0.497 226 V N 2.947 122.666 119.914 -0.325 0.000 2.490 226 V HA -0.140 3.967 4.120 -0.022 0.000 0.250 226 V C 1.720 177.694 176.094 -0.201 0.000 1.061 226 V CA 2.027 64.218 62.300 -0.182 0.000 1.064 226 V CB -0.787 30.934 31.823 -0.169 0.000 0.670 226 V HN 0.777 nan 8.190 nan 0.000 0.461 227 A N -0.462 122.195 122.820 -0.272 0.000 2.411 227 A HA 0.581 4.888 4.320 -0.022 0.000 0.251 227 A C 2.079 179.535 177.584 -0.212 0.000 1.317 227 A CA 0.683 52.592 52.037 -0.213 0.000 0.904 227 A CB -0.374 18.575 19.000 -0.084 0.000 0.993 227 A HN 0.439 nan 8.150 nan 0.000 0.504 228 A N 0.821 123.487 122.820 -0.257 0.000 1.917 228 A HA -0.226 4.081 4.320 -0.022 0.000 0.219 228 A C 1.765 179.267 177.584 -0.136 0.000 1.182 228 A CA 2.055 53.963 52.037 -0.215 0.000 0.633 228 A CB -0.375 18.504 19.000 -0.203 0.000 0.819 228 A HN 0.527 nan 8.150 nan 0.000 0.448 229 N N -1.184 117.424 118.700 -0.153 0.000 2.270 229 N HA 0.126 4.853 4.740 -0.022 0.000 0.198 229 N C -0.120 175.305 175.510 -0.142 0.000 1.117 229 N CA -0.305 52.659 53.050 -0.143 0.000 0.845 229 N CB -0.254 38.088 38.487 -0.241 0.000 0.980 229 N HN 0.348 nan 8.380 nan 0.000 0.486 230 L N 1.828 122.944 121.223 -0.179 0.000 2.433 230 L HA 0.244 4.571 4.340 -0.022 0.000 0.275 230 L C 0.324 177.114 176.870 -0.133 0.000 1.128 230 L CA -0.293 54.409 54.840 -0.230 0.000 0.875 230 L CB -0.064 41.736 42.059 -0.431 0.000 1.171 230 L HN 0.157 nan 8.230 nan 0.000 0.463 231 S N 4.242 119.896 115.700 -0.077 0.000 2.579 231 S HA 0.076 4.532 4.470 -0.022 0.000 0.275 231 S C 1.149 175.728 174.600 -0.036 0.000 1.345 231 S CA -0.277 57.909 58.200 -0.023 0.000 1.031 231 S CB 0.733 63.942 63.200 0.016 0.000 0.892 231 S HN 0.803 nan 8.310 nan 0.000 0.529 232 L N 0.911 122.128 121.223 -0.010 0.000 2.081 232 L HA -0.110 4.217 4.340 -0.022 0.000 0.212 232 L C 1.592 178.466 176.870 0.006 0.000 1.080 232 L CA 2.086 56.923 54.840 -0.006 0.000 0.754 232 L CB -1.055 41.013 42.059 0.016 0.000 0.893 232 L HN 0.751 nan 8.230 nan 0.000 0.433 233 D N -0.831 119.578 120.400 0.016 0.000 2.183 233 D HA -0.113 4.513 4.640 -0.022 0.000 0.203 233 D C 1.931 178.263 176.300 0.054 0.000 0.969 233 D CA 1.257 55.274 54.000 0.028 0.000 0.842 233 D CB -0.215 40.596 40.800 0.017 0.000 0.957 233 D HN 0.569 nan 8.370 nan 0.000 0.484 234 N N 0.016 118.748 118.700 0.054 0.000 2.216 234 N HA -0.074 4.652 4.740 -0.022 0.000 0.183 234 N C 1.741 177.366 175.510 0.191 0.000 1.017 234 N CA 0.038 53.156 53.050 0.113 0.000 0.861 234 N CB 0.123 38.662 38.487 0.088 0.000 0.986 234 N HN -0.008 nan 8.380 nan 0.000 0.428 235 L N 1.668 122.933 121.223 0.070 0.000 1.990 235 L HA -0.161 4.166 4.340 -0.022 0.000 0.213 235 L C 2.195 179.186 176.870 0.202 0.000 1.072 235 L CA 1.653 56.544 54.840 0.085 0.000 0.755 235 L CB -0.842 41.106 42.059 -0.186 0.000 0.889 235 L HN 0.098 nan 8.230 nan 0.000 0.432 236 A N -0.305 122.588 122.820 0.121 0.000 1.892 236 A HA -0.269 4.037 4.320 -0.022 0.000 0.218 236 A C 2.404 180.084 177.584 0.160 0.000 1.188 236 A CA 2.171 54.278 52.037 0.117 0.000 0.631 236 A CB -0.647 18.391 19.000 0.063 0.000 0.822 236 A HN 0.565 nan 8.150 nan 0.000 0.447 237 R N -2.131 118.473 120.500 0.174 0.000 2.081 237 R HA -0.123 4.204 4.340 -0.022 0.000 0.235 237 R C 2.042 178.496 176.300 0.256 0.000 1.131 237 R CA 1.593 57.811 56.100 0.196 0.000 0.960 237 R CB -0.528 29.867 30.300 0.159 0.000 0.856 237 R HN 0.590 nan 8.270 nan 0.000 0.436 238 F N 1.294 121.344 119.950 0.166 0.000 2.113 238 F HA -0.178 4.336 4.527 -0.022 0.000 0.297 238 F C 2.081 177.922 175.800 0.068 0.000 1.103 238 F CA 1.157 59.239 58.000 0.137 0.000 1.248 238 F CB -0.394 38.742 39.000 0.226 0.000 0.999 238 F HN -0.290 nan 8.300 nan 0.000 0.475 239 V N 0.537 120.475 119.914 0.039 0.000 2.282 239 V HA -0.386 3.721 4.120 -0.022 0.000 0.249 239 V C 2.629 178.654 176.094 -0.114 0.000 1.057 239 V CA 2.483 64.704 62.300 -0.131 0.000 1.032 239 V CB -1.106 30.753 31.823 0.060 0.000 0.645 239 V HN 0.537 nan 8.190 nan 0.000 0.447 240 H N -0.868 118.166 119.070 -0.060 0.000 2.353 240 H HA -0.132 4.411 4.556 -0.022 0.000 0.300 240 H C 2.303 177.619 175.328 -0.020 0.000 1.090 240 H CA 1.567 57.597 56.048 -0.030 0.000 1.327 240 H CB 0.119 29.889 29.762 0.013 0.000 1.383 240 H HN 0.229 nan 8.280 nan 0.000 0.508 241 L N 0.767 121.957 121.223 -0.054 0.000 2.042 241 L HA -0.199 4.128 4.340 -0.022 0.000 0.210 241 L C 2.978 179.810 176.870 -0.064 0.000 1.076 241 L CA 1.101 55.944 54.840 0.005 0.000 0.749 241 L CB -1.442 40.672 42.059 0.091 0.000 0.893 241 L HN 0.447 nan 8.230 nan 0.000 0.432 242 C N -1.007 118.094 119.300 -0.332 0.000 2.440 242 C HA -0.122 4.325 4.460 -0.022 0.000 0.278 242 C C 2.801 177.608 174.990 -0.305 0.000 1.295 242 C CA 0.283 59.020 59.018 -0.469 0.000 1.738 242 C CB -0.764 26.483 27.740 -0.821 0.000 1.987 242 C HN 0.467 nan 8.230 nan 0.000 0.492 243 R N 0.733 121.074 120.500 -0.265 0.000 2.075 243 R HA -0.097 4.230 4.340 -0.022 0.000 0.232 243 R C 2.112 178.306 176.300 -0.177 0.000 1.126 243 R CA 1.178 57.157 56.100 -0.202 0.000 0.963 243 R CB -0.290 29.917 30.300 -0.155 0.000 0.858 243 R HN 0.655 nan 8.270 nan 0.000 0.435 244 E N 0.063 120.149 120.200 -0.189 0.000 2.047 244 E HA -0.196 4.141 4.350 -0.022 0.000 0.191 244 E C 1.706 178.273 176.600 -0.055 0.000 0.987 244 E CA 1.092 57.453 56.400 -0.065 0.000 0.799 244 E CB -0.144 29.590 29.700 0.056 0.000 0.752 244 E HN 0.216 nan 8.360 nan 0.000 0.449 245 F N 1.054 120.743 119.950 -0.435 0.000 2.134 245 F HA -0.216 4.297 4.527 -0.022 0.000 0.299 245 F C 2.154 177.712 175.800 -0.404 0.000 1.097 245 F CA 1.171 58.691 58.000 -0.800 0.000 1.264 245 F CB 0.072 38.486 39.000 -0.976 0.000 1.001 245 F HN -0.037 nan 8.300 nan 0.000 0.479 246 M N 0.297 119.755 119.600 -0.237 0.000 2.175 246 M HA -0.162 4.305 4.480 -0.022 0.000 0.264 246 M C 2.208 178.364 176.300 -0.239 0.000 1.063 246 M CA 1.473 56.625 55.300 -0.247 0.000 1.119 246 M CB -1.457 31.038 32.600 -0.175 0.000 1.377 246 M HN 0.371 nan 8.290 nan 0.000 0.415 247 E N 0.162 120.251 120.200 -0.185 0.000 2.072 247 E HA -0.040 4.297 4.350 -0.022 0.000 0.191 247 E C -0.037 176.482 176.600 -0.135 0.000 0.985 247 E CA 1.168 57.490 56.400 -0.130 0.000 0.801 247 E CB 0.251 29.901 29.700 -0.083 0.000 0.750 247 E HN 0.328 nan 8.360 nan 0.000 0.452 248 A N 1.575 124.300 122.820 -0.157 0.000 3.007 248 A HA 0.390 4.697 4.320 -0.022 0.000 0.314 248 A C -2.740 174.727 177.584 -0.196 0.000 1.153 248 A CA -1.279 50.686 52.037 -0.121 0.000 0.780 248 A CB 0.761 19.757 19.000 -0.007 0.000 1.258 248 A HN 0.020 nan 8.150 nan 0.000 0.460 249 P HA 0.313 nan 4.420 nan 0.000 0.268 249 P C -0.042 177.146 177.300 -0.188 0.000 1.204 249 P CA 0.508 63.123 63.100 -0.809 0.000 0.768 249 P CB 1.187 32.399 31.700 -0.814 0.000 0.842 250 S N 2.353 118.137 115.700 0.139 0.000 2.537 250 S HA 0.256 4.713 4.470 -0.022 0.000 0.270 250 S C 0.312 175.264 174.600 0.587 0.000 1.142 250 S CA -0.615 57.800 58.200 0.358 0.000 0.870 250 S CB 0.723 64.148 63.200 0.376 0.000 1.112 250 S HN 0.223 nan 8.310 nan 0.000 0.466 251 L N 4.896 126.357 121.223 0.396 0.000 2.265 251 L HA 0.249 4.575 4.340 -0.022 0.000 0.215 251 L C 2.206 179.341 176.870 0.442 0.000 1.117 251 L CA 2.592 57.684 54.840 0.419 0.000 0.782 251 L CB -1.013 41.167 42.059 0.201 0.000 0.914 251 L HN 0.952 nan 8.230 nan 0.000 0.441 252 G N -0.933 108.053 108.800 0.309 0.000 2.475 252 G HA2 -0.331 3.616 3.960 -0.022 0.000 0.220 252 G HA3 -0.331 3.616 3.960 -0.022 0.000 0.220 252 G C 1.358 176.298 174.900 0.066 0.000 1.125 252 G CA 0.943 46.121 45.100 0.130 0.000 0.755 252 G HN 0.452 nan 8.290 nan 0.000 0.565 253 F N -0.513 119.516 119.950 0.132 0.000 2.546 253 F HA 0.182 4.695 4.527 -0.022 0.000 0.298 253 F C 1.504 177.068 175.800 -0.394 0.000 1.120 253 F CA 0.484 58.408 58.000 -0.127 0.000 1.456 253 F CB -0.061 38.946 39.000 0.012 0.000 1.088 253 F HN 0.101 nan 8.300 nan 0.000 0.572 254 F N -0.444 119.607 119.950 0.168 0.000 2.678 254 F HA 0.216 4.730 4.527 -0.022 0.000 0.305 254 F C 0.496 176.299 175.800 0.005 0.000 1.090 254 F CA -0.251 57.785 58.000 0.060 0.000 1.272 254 F CB -0.098 38.942 39.000 0.067 0.000 1.060 254 F HN -0.376 nan 8.300 nan 0.000 0.576 255 K N 3.025 123.503 120.400 0.130 0.000 2.293 255 K HA 0.290 4.597 4.320 -0.022 0.000 0.267 255 K C -2.540 174.034 176.600 -0.043 0.000 1.010 255 K CA -1.946 54.377 56.287 0.060 0.000 0.875 255 K CB 0.990 33.529 32.500 0.064 0.000 1.106 255 K HN -0.180 nan 8.250 nan 0.000 0.450 256 P HA 0.067 nan 4.420 nan 0.000 0.271 256 P C -0.899 176.174 177.300 -0.378 0.000 1.218 256 P CA -0.191 62.786 63.100 -0.206 0.000 0.780 256 P CB 0.903 32.497 31.700 -0.177 0.000 0.901 257 K N 1.737 121.886 120.400 -0.418 0.000 2.118 257 K HA 0.453 4.759 4.320 -0.022 0.000 0.254 257 K C -0.394 175.840 176.600 -0.609 0.000 0.961 257 K CA -0.620 55.427 56.287 -0.400 0.000 0.876 257 K CB 0.820 33.202 32.500 -0.197 0.000 1.077 257 K HN 0.611 nan 8.250 nan 0.000 0.440 258 H N 0.637 119.695 119.070 -0.021 0.000 2.637 258 H HA 0.264 4.807 4.556 -0.022 0.000 0.363 258 H C -2.454 172.862 175.328 -0.020 0.000 1.131 258 H CA -2.044 53.995 56.048 -0.015 0.000 1.183 258 H CB 1.165 30.924 29.762 -0.006 0.000 1.637 258 H HN 0.373 nan 8.280 nan 0.000 0.531 259 P HA -0.025 nan 4.420 nan 0.000 0.268 259 P C -0.556 176.765 177.300 0.034 0.000 1.204 259 P CA -0.328 62.790 63.100 0.031 0.000 0.768 259 P CB 0.844 32.553 31.700 0.015 0.000 0.842 260 L N 2.106 123.336 121.223 0.012 0.000 2.453 260 L HA 0.201 4.528 4.340 -0.022 0.000 0.261 260 L C 1.234 178.101 176.870 -0.004 0.000 1.179 260 L CA -0.173 54.670 54.840 0.005 0.000 0.813 260 L CB -0.626 41.430 42.059 -0.005 0.000 1.110 260 L HN 0.466 nan 8.230 nan 0.000 0.466 261 E N 2.320 122.517 120.200 -0.005 0.000 2.299 261 E HA 0.148 4.485 4.350 -0.022 0.000 0.272 261 E C -0.765 175.824 176.600 -0.019 0.000 1.043 261 E CA -0.069 56.325 56.400 -0.009 0.000 0.895 261 E CB 0.497 30.195 29.700 -0.005 0.000 1.011 261 E HN 0.482 nan 8.360 nan 0.000 0.432 262 I N 4.938 125.490 120.570 -0.029 0.000 2.378 262 I HA 0.126 4.283 4.170 -0.022 0.000 0.291 262 I C 0.030 176.119 176.117 -0.046 0.000 0.992 262 I CA -0.896 60.376 61.300 -0.047 0.000 1.154 262 I CB 0.833 38.790 38.000 -0.072 0.000 1.315 262 I HN 0.504 nan 8.210 nan 0.000 0.448 263 E N 7.974 128.149 120.200 -0.041 0.000 2.413 263 E HA 0.058 4.395 4.350 -0.022 0.000 0.263 263 E C -2.357 174.212 176.600 -0.051 0.000 1.015 263 E CA -1.748 54.635 56.400 -0.029 0.000 0.916 263 E CB 0.020 29.707 29.700 -0.021 0.000 0.947 263 E HN 0.454 nan 8.360 nan 0.000 0.440 264 P HA -0.151 nan 4.420 nan 0.000 0.223 264 P C 1.045 178.328 177.300 -0.029 0.000 1.144 264 P CA 1.307 64.422 63.100 0.026 0.000 0.783 264 P CB 0.294 32.097 31.700 0.172 0.000 0.771 265 E N -0.119 120.067 120.200 -0.023 0.000 2.122 265 E HA -0.101 4.236 4.350 -0.022 0.000 0.190 265 E C 2.147 178.705 176.600 -0.070 0.000 0.977 265 E CA 0.896 57.284 56.400 -0.020 0.000 0.820 265 E CB -0.532 29.168 29.700 0.000 0.000 0.770 265 E HN -0.040 nan 8.360 nan 0.000 0.462 266 R N -0.293 120.150 120.500 -0.095 0.000 2.081 266 R HA -0.116 4.211 4.340 -0.022 0.000 0.235 266 R C 1.932 178.117 176.300 -0.190 0.000 1.131 266 R CA 1.184 57.217 56.100 -0.111 0.000 0.960 266 R CB -0.284 29.960 30.300 -0.093 0.000 0.856 266 R HN 0.214 nan 8.270 nan 0.000 0.436 267 L N 1.308 122.330 121.223 -0.334 0.000 1.989 267 L HA -0.196 4.131 4.340 -0.022 0.000 0.211 267 L C 2.573 179.082 176.870 -0.601 0.000 1.071 267 L CA 1.777 56.231 54.840 -0.643 0.000 0.749 267 L CB -1.188 40.135 42.059 -1.228 0.000 0.890 267 L HN 0.234 nan 8.230 nan 0.000 0.431 268 R N -0.138 120.120 120.500 -0.404 0.000 2.094 268 R HA -0.230 4.097 4.340 -0.022 0.000 0.239 268 R C 2.313 178.615 176.300 0.004 0.000 1.137 268 R CA 1.972 58.081 56.100 0.015 0.000 0.943 268 R CB -0.110 30.279 30.300 0.148 0.000 0.850 268 R HN 0.300 nan 8.270 nan 0.000 0.433 269 K N 0.027 120.406 120.400 -0.035 0.000 2.063 269 K HA -0.142 4.165 4.320 -0.022 0.000 0.208 269 K C 2.129 178.714 176.600 -0.025 0.000 1.048 269 K CA 1.836 58.111 56.287 -0.019 0.000 0.928 269 K CB -0.166 32.318 32.500 -0.026 0.000 0.713 269 K HN 0.256 nan 8.250 nan 0.000 0.442 270 I N 0.216 120.747 120.570 -0.065 0.000 2.202 270 I HA -0.259 3.898 4.170 -0.022 0.000 0.242 270 I C 2.125 178.232 176.117 -0.016 0.000 1.091 270 I CA 0.966 62.234 61.300 -0.053 0.000 1.368 270 I CB -0.178 37.768 38.000 -0.090 0.000 1.058 270 I HN -0.064 nan 8.210 nan 0.000 0.410 271 V N 0.670 120.581 119.914 -0.004 0.000 2.427 271 V HA -0.274 3.833 4.120 -0.022 0.000 0.248 271 V C 2.470 178.610 176.094 0.077 0.000 1.051 271 V CA 1.976 64.319 62.300 0.071 0.000 1.048 271 V CB -0.626 31.308 31.823 0.184 0.000 0.666 271 V HN 0.492 nan 8.190 nan 0.000 0.456 272 E N 0.353 120.593 120.200 0.068 0.000 2.051 272 E HA -0.313 4.023 4.350 -0.022 0.000 0.192 272 E C 2.194 178.819 176.600 0.042 0.000 0.991 272 E CA 1.725 58.160 56.400 0.060 0.000 0.799 272 E CB -0.051 29.681 29.700 0.053 0.000 0.748 272 E HN 0.630 nan 8.360 nan 0.000 0.449 273 E N 0.746 120.963 120.200 0.028 0.000 2.110 273 E HA -0.178 4.159 4.350 -0.022 0.000 0.193 273 E C 2.078 178.693 176.600 0.026 0.000 0.988 273 E CA 1.428 57.840 56.400 0.021 0.000 0.804 273 E CB -0.031 29.675 29.700 0.009 0.000 0.745 273 E HN 0.186 nan 8.360 nan 0.000 0.458 274 R N -1.072 119.447 120.500 0.031 0.000 2.115 274 R HA 0.020 4.346 4.340 -0.022 0.000 0.230 274 R C 1.404 177.733 176.300 0.048 0.000 1.111 274 R CA 0.875 56.997 56.100 0.037 0.000 0.976 274 R CB -0.248 30.077 30.300 0.042 0.000 0.870 274 R HN 0.365 nan 8.270 nan 0.000 0.445 275 G N 1.446 110.279 108.800 0.055 0.000 2.147 275 G HA2 -0.283 3.664 3.960 -0.022 0.000 0.244 275 G HA3 -0.283 3.664 3.960 -0.022 0.000 0.244 275 G C 0.217 175.161 174.900 0.074 0.000 1.005 275 G CA 0.621 45.757 45.100 0.060 0.000 0.713 275 G HN 0.491 nan 8.290 nan 0.000 0.515 276 T N -2.389 112.218 114.554 0.088 0.000 2.948 276 T HA 0.825 5.162 4.350 -0.022 0.000 0.285 276 T C 0.305 175.084 174.700 0.132 0.000 1.019 276 T CA 0.105 62.268 62.100 0.106 0.000 1.013 276 T CB 2.290 71.220 68.868 0.103 0.000 1.117 276 T HN 1.668 nan 8.240 nan 0.000 0.533 277 A N 1.304 124.221 122.820 0.162 0.000 2.269 277 A HA 0.626 4.933 4.320 -0.022 0.000 0.302 277 A C -0.330 177.425 177.584 0.285 0.000 1.266 277 A CA -0.676 51.496 52.037 0.224 0.000 0.894 277 A CB -0.084 19.054 19.000 0.230 0.000 1.147 277 A HN 0.773 nan 8.150 nan 0.000 0.537 278 V N 4.211 124.287 119.914 0.270 0.000 2.409 278 V HA 0.715 4.822 4.120 -0.022 0.000 0.291 278 V C -0.631 175.624 176.094 0.268 0.000 1.020 278 V CA -0.253 62.164 62.300 0.195 0.000 0.848 278 V CB 0.441 32.374 31.823 0.184 0.000 0.990 278 V HN 0.876 nan 8.190 nan 0.000 0.430 279 F N 2.570 122.599 119.950 0.132 0.000 2.668 279 F HA 0.983 5.497 4.527 -0.022 0.000 0.309 279 F C -0.504 175.420 175.800 0.207 0.000 1.117 279 F CA -1.177 56.898 58.000 0.125 0.000 0.951 279 F CB 1.525 40.581 39.000 0.094 0.000 1.323 279 F HN 0.590 nan 8.300 nan 0.000 0.451 280 A N 1.228 124.250 122.820 0.336 0.000 2.401 280 A HA 0.773 5.079 4.320 -0.022 0.000 0.310 280 A C -1.661 176.181 177.584 0.429 0.000 1.075 280 A CA -0.984 51.237 52.037 0.306 0.000 0.746 280 A CB 1.703 20.856 19.000 0.255 0.000 1.277 280 A HN 0.842 nan 8.150 nan 0.000 0.425 281 V N 2.698 122.882 119.914 0.449 0.000 2.385 281 V HA 0.319 4.425 4.120 -0.022 0.000 0.269 281 V C 0.364 176.669 176.094 0.350 0.000 1.043 281 V CA -0.200 62.344 62.300 0.406 0.000 0.906 281 V CB 0.970 33.015 31.823 0.371 0.000 0.995 281 V HN 0.834 nan 8.190 nan 0.000 0.467 282 K N 5.886 126.432 120.400 0.244 0.000 2.221 282 K HA 0.744 5.051 4.320 -0.022 0.000 0.258 282 K C -1.229 175.409 176.600 0.063 0.000 0.944 282 K CA -0.453 55.825 56.287 -0.015 0.000 0.823 282 K CB 1.594 34.029 32.500 -0.109 0.000 1.113 282 K HN 0.598 nan 8.250 nan 0.000 0.431 283 F N -0.659 119.230 119.950 -0.101 0.000 2.741 283 F HA 0.482 4.996 4.527 -0.021 0.000 0.313 283 F C -1.002 174.955 175.800 0.262 0.000 1.153 283 F CA -1.429 56.576 58.000 0.007 0.000 0.931 283 F CB 0.778 39.745 39.000 -0.055 0.000 1.335 283 F HN 0.258 nan 8.300 nan 0.000 0.460 284 R N 1.662 122.423 120.500 0.435 0.000 2.438 284 R HA 0.218 4.544 4.340 -0.022 0.000 0.287 284 R C -0.407 175.899 176.300 0.010 0.000 1.077 284 R CA -0.735 55.418 56.100 0.089 0.000 1.034 284 R CB 1.038 31.372 30.300 0.057 0.000 0.993 284 R HN 0.680 nan 8.270 nan 0.000 0.459 285 K N 4.591 124.889 120.400 -0.169 0.000 2.412 285 K HA 0.105 4.412 4.320 -0.022 0.000 0.284 285 K C -2.103 174.475 176.600 -0.038 0.000 1.046 285 K CA -1.344 54.869 56.287 -0.124 0.000 0.999 285 K CB 0.477 32.883 32.500 -0.157 0.000 0.941 285 K HN 0.206 nan 8.250 nan 0.000 0.474 286 P HA -0.035 nan 4.420 nan 0.000 0.266 286 P C -1.002 176.287 177.300 -0.018 0.000 1.195 286 P CA -0.085 63.024 63.100 0.015 0.000 0.768 286 P CB 0.499 32.219 31.700 0.033 0.000 0.838 287 D N 3.328 123.714 120.400 -0.023 0.000 2.558 287 D HA 0.201 4.828 4.640 -0.022 0.000 0.221 287 D C -0.230 176.055 176.300 -0.025 0.000 1.143 287 D CA -0.104 53.878 54.000 -0.029 0.000 1.010 287 D CB -0.992 39.786 40.800 -0.035 0.000 1.068 287 D HN 0.265 nan 8.370 nan 0.000 0.511 288 I N -1.093 119.467 120.570 -0.017 0.000 3.074 288 I HA 0.549 4.706 4.170 -0.022 0.000 0.310 288 I C 0.022 176.144 176.117 0.010 0.000 1.153 288 I CA -1.437 59.857 61.300 -0.011 0.000 0.993 288 I CB 1.698 39.694 38.000 -0.008 0.000 1.237 288 I HN -0.103 nan 8.210 nan 0.000 0.443 289 V N 0.056 119.984 119.914 0.024 0.000 3.096 289 V HA 0.189 4.296 4.120 -0.022 0.000 0.306 289 V C 0.765 176.931 176.094 0.120 0.000 1.088 289 V CA 0.283 62.624 62.300 0.068 0.000 1.129 289 V CB 0.675 32.542 31.823 0.074 0.000 1.014 289 V HN 0.882 nan 8.190 nan 0.000 0.486 290 D N 1.149 121.662 120.400 0.189 0.000 2.158 290 D HA -0.165 4.461 4.640 -0.022 0.000 0.197 290 D C 1.653 178.180 176.300 0.378 0.000 0.995 290 D CA 2.199 56.411 54.000 0.354 0.000 0.846 290 D CB -0.143 40.865 40.800 0.346 0.000 0.941 290 D HN 0.838 nan 8.370 nan 0.000 0.456 291 D N -0.209 120.356 120.400 0.274 0.000 2.348 291 D HA -0.055 4.572 4.640 -0.022 0.000 0.216 291 D C 1.275 177.718 176.300 0.238 0.000 0.970 291 D CA 0.437 54.627 54.000 0.316 0.000 0.889 291 D CB 0.121 41.089 40.800 0.281 0.000 0.912 291 D HN 0.193 nan 8.370 nan 0.000 0.524 292 N N 0.573 119.359 118.700 0.144 0.000 2.428 292 N HA -0.028 4.698 4.740 -0.022 0.000 0.181 292 N C 1.844 177.357 175.510 0.004 0.000 1.028 292 N CA 0.035 53.119 53.050 0.056 0.000 0.877 292 N CB -0.281 38.230 38.487 0.040 0.000 1.064 292 N HN 0.099 nan 8.380 nan 0.000 0.434 293 L N 0.505 121.730 121.223 0.004 0.000 2.017 293 L HA -0.076 4.251 4.340 -0.022 0.000 0.208 293 L C 1.795 178.526 176.870 -0.232 0.000 1.073 293 L CA 1.639 56.405 54.840 -0.124 0.000 0.745 293 L CB -0.854 41.092 42.059 -0.190 0.000 0.894 293 L HN 0.101 nan 8.230 nan 0.000 0.432 294 Y N -0.024 120.256 120.300 -0.034 0.000 2.145 294 Y HA -0.145 4.392 4.550 -0.022 0.000 0.286 294 Y C -0.280 175.507 175.900 -0.188 0.000 1.145 294 Y CA 2.059 60.114 58.100 -0.075 0.000 1.148 294 Y CB -1.983 36.544 38.460 0.113 0.000 0.981 294 Y HN 0.291 nan 8.280 nan 0.000 0.507 295 P HA -0.150 nan 4.420 nan 0.000 0.220 295 P C 1.004 178.195 177.300 -0.182 0.000 1.148 295 P CA 1.682 64.652 63.100 -0.216 0.000 0.803 295 P CB -0.016 31.424 31.700 -0.433 0.000 0.782 296 Q N -0.802 118.895 119.800 -0.173 0.000 2.083 296 Q HA -0.058 4.269 4.340 -0.022 0.000 0.198 296 Q C 2.139 178.021 176.000 -0.196 0.000 0.969 296 Q CA 1.053 56.767 55.803 -0.148 0.000 0.838 296 Q CB -0.618 28.056 28.738 -0.107 0.000 0.900 296 Q HN 0.285 nan 8.270 nan 0.000 0.436 297 L N 0.656 121.674 121.223 -0.341 0.000 2.046 297 L HA -0.215 4.112 4.340 -0.022 0.000 0.208 297 L C 2.190 178.730 176.870 -0.550 0.000 1.077 297 L CA 1.287 55.806 54.840 -0.534 0.000 0.747 297 L CB -0.427 41.033 42.059 -1.000 0.000 0.896 297 L HN 0.261 nan 8.230 nan 0.000 0.432 298 E N -0.100 119.802 120.200 -0.496 0.000 2.058 298 E HA -0.282 4.055 4.350 -0.022 0.000 0.194 298 E C 2.256 178.838 176.600 -0.030 0.000 0.997 298 E CA 1.336 57.661 56.400 -0.124 0.000 0.801 298 E CB -0.146 29.555 29.700 0.002 0.000 0.746 298 E HN 0.347 nan 8.360 nan 0.000 0.450 299 R N 0.925 121.388 120.500 -0.063 0.000 2.070 299 R HA -0.159 4.168 4.340 -0.022 0.000 0.233 299 R C 2.282 178.594 176.300 0.020 0.000 1.137 299 R CA 1.560 57.650 56.100 -0.017 0.000 0.945 299 R CB -0.304 29.973 30.300 -0.039 0.000 0.845 299 R HN 0.145 nan 8.270 nan 0.000 0.430 300 A N 0.666 123.482 122.820 -0.007 0.000 1.902 300 A HA -0.188 4.118 4.320 -0.022 0.000 0.217 300 A C 2.267 179.943 177.584 0.155 0.000 1.181 300 A CA 2.016 54.071 52.037 0.029 0.000 0.623 300 A CB -0.767 18.211 19.000 -0.036 0.000 0.818 300 A HN 0.668 nan 8.150 nan 0.000 0.443 301 S N -0.467 115.343 115.700 0.184 0.000 2.387 301 S HA -0.171 4.286 4.470 -0.022 0.000 0.226 301 S C 2.071 176.906 174.600 0.392 0.000 1.026 301 S CA 1.174 59.592 58.200 0.364 0.000 0.972 301 S CB -0.449 62.919 63.200 0.280 0.000 0.814 301 S HN 0.608 nan 8.310 nan 0.000 0.477 302 R N 1.383 122.020 120.500 0.229 0.000 2.073 302 R HA -0.041 4.285 4.340 -0.022 0.000 0.234 302 R C 2.051 178.479 176.300 0.213 0.000 1.134 302 R CA 1.345 57.562 56.100 0.195 0.000 0.952 302 R CB -0.137 30.224 30.300 0.101 0.000 0.850 302 R HN 0.243 nan 8.270 nan 0.000 0.433 303 K N 0.569 121.068 120.400 0.165 0.000 2.057 303 K HA -0.133 4.173 4.320 -0.022 0.000 0.207 303 K C 2.092 178.714 176.600 0.037 0.000 1.049 303 K CA 1.344 57.715 56.287 0.139 0.000 0.931 303 K CB -0.298 32.310 32.500 0.180 0.000 0.714 303 K HN 0.354 nan 8.250 nan 0.000 0.440 304 I N -0.163 120.454 120.570 0.079 0.000 2.233 304 I HA -0.230 3.927 4.170 -0.022 0.000 0.243 304 I C 2.311 178.367 176.117 -0.102 0.000 1.093 304 I CA 0.790 62.007 61.300 -0.139 0.000 1.380 304 I CB -0.314 37.602 38.000 -0.140 0.000 1.067 304 I HN -0.059 nan 8.210 nan 0.000 0.413 305 F N 2.108 122.063 119.950 0.009 0.000 2.091 305 F HA -0.292 4.222 4.527 -0.022 0.000 0.299 305 F C 2.472 178.271 175.800 -0.002 0.000 1.103 305 F CA 1.999 60.041 58.000 0.070 0.000 1.228 305 F CB -0.151 38.970 39.000 0.200 0.000 0.984 305 F HN 0.038 nan 8.300 nan 0.000 0.477 306 E N -0.652 119.689 120.200 0.235 0.000 2.110 306 E HA -0.249 4.087 4.350 -0.022 0.000 0.193 306 E C 2.041 178.598 176.600 -0.072 0.000 0.988 306 E CA 1.416 57.878 56.400 0.103 0.000 0.804 306 E CB -0.475 29.294 29.700 0.115 0.000 0.745 306 E HN 0.561 nan 8.360 nan 0.000 0.458 307 F N 1.392 121.127 119.950 -0.358 0.000 2.095 307 F HA -0.202 4.311 4.527 -0.023 0.000 0.298 307 F C 1.838 177.462 175.800 -0.294 0.000 1.104 307 F CA 1.359 59.056 58.000 -0.505 0.000 1.232 307 F CB -0.188 38.125 39.000 -1.145 0.000 0.987 307 F HN -0.089 nan 8.300 nan 0.000 0.475 308 L N 0.662 121.671 121.223 -0.356 0.000 2.083 308 L HA -0.209 4.118 4.340 -0.022 0.000 0.209 308 L C 2.672 179.373 176.870 -0.282 0.000 1.083 308 L CA 1.871 56.529 54.840 -0.303 0.000 0.752 308 L CB -1.001 40.920 42.059 -0.230 0.000 0.899 308 L HN 0.397 nan 8.230 nan 0.000 0.433 309 E N 1.314 121.326 120.200 -0.313 0.000 2.072 309 E HA -0.263 4.073 4.350 -0.022 0.000 0.191 309 E C 2.146 178.625 176.600 -0.202 0.000 0.985 309 E CA 1.177 57.438 56.400 -0.231 0.000 0.801 309 E CB -0.330 29.272 29.700 -0.163 0.000 0.750 309 E HN 0.583 nan 8.360 nan 0.000 0.452 310 R N 0.635 121.003 120.500 -0.219 0.000 2.189 310 R HA 0.015 4.342 4.340 -0.022 0.000 0.218 310 R C 1.337 177.467 176.300 -0.283 0.000 1.074 310 R CA 1.010 56.990 56.100 -0.200 0.000 0.991 310 R CB -0.082 30.134 30.300 -0.141 0.000 0.883 310 R HN 0.046 nan 8.270 nan 0.000 0.457 311 E N 1.281 121.229 120.200 -0.420 0.000 2.476 311 E HA 0.003 4.340 4.350 -0.022 0.000 0.191 311 E C -0.481 175.745 176.600 -0.623 0.000 1.064 311 E CA 0.044 56.160 56.400 -0.473 0.000 0.866 311 E CB -0.206 29.188 29.700 -0.510 0.000 0.952 311 E HN 0.472 nan 8.360 nan 0.000 0.492 312 N N -0.699 117.740 118.700 -0.436 0.000 2.776 312 N HA -0.196 4.531 4.740 -0.022 0.000 0.249 312 N C -0.055 175.187 175.510 -0.448 0.000 1.111 312 N CA 0.209 53.029 53.050 -0.383 0.000 0.711 312 N CB -1.469 36.813 38.487 -0.341 0.000 1.065 312 N HN 0.088 nan 8.380 nan 0.000 0.556 313 F N 0.233 120.090 119.950 -0.155 0.000 2.765 313 F HA 0.332 4.846 4.527 -0.022 0.000 0.302 313 F C 1.103 176.847 175.800 -0.094 0.000 1.111 313 F CA 0.157 58.092 58.000 -0.109 0.000 1.359 313 F CB 0.081 39.009 39.000 -0.120 0.000 1.097 313 F HN 0.092 nan 8.300 nan 0.000 0.577 314 M N 0.932 120.533 119.600 0.002 0.000 2.573 314 M HA -0.152 4.315 4.480 -0.022 0.000 0.184 314 M C -2.557 173.723 176.300 -0.033 0.000 0.953 314 M CA -0.279 55.006 55.300 -0.025 0.000 0.592 314 M CB -1.662 30.944 32.600 0.010 0.000 1.151 314 M HN -0.142 nan 8.290 nan 0.000 0.850 315 P HA 0.135 nan 4.420 nan 0.000 0.271 315 P C 0.238 177.519 177.300 -0.033 0.000 1.218 315 P CA -0.020 62.944 63.100 -0.226 0.000 0.780 315 P CB 1.072 32.281 31.700 -0.818 0.000 0.901 316 L N 1.832 123.141 121.223 0.143 0.000 2.187 316 L HA 0.203 4.530 4.340 -0.022 0.000 0.197 316 L C 1.471 178.565 176.870 0.372 0.000 1.090 316 L CA 0.957 55.925 54.840 0.214 0.000 0.781 316 L CB -0.187 41.952 42.059 0.133 0.000 0.956 316 L HN 0.383 nan 8.230 nan 0.000 0.463 317 R N -1.318 119.397 120.500 0.357 0.000 2.781 317 R HA 0.491 4.818 4.340 -0.022 0.000 0.269 317 R C -1.188 175.285 176.300 0.289 0.000 1.025 317 R CA -0.474 55.793 56.100 0.278 0.000 0.914 317 R CB 2.196 32.546 30.300 0.084 0.000 1.236 317 R HN 0.155 nan 8.270 nan 0.000 0.465 318 S N -0.295 115.471 115.700 0.111 0.000 2.667 318 S HA 0.952 5.409 4.470 -0.022 0.000 0.292 318 S C -1.023 173.493 174.600 -0.140 0.000 1.126 318 S CA -0.685 57.497 58.200 -0.030 0.000 0.881 318 S CB 2.451 65.702 63.200 0.085 0.000 1.132 318 S HN 0.787 nan 8.310 nan 0.000 0.492 319 A N 0.457 123.139 122.820 -0.231 0.000 2.588 319 A HA 0.925 5.231 4.320 -0.022 0.000 0.290 319 A C -1.494 176.011 177.584 -0.132 0.000 1.136 319 A CA -0.950 50.942 52.037 -0.242 0.000 0.681 319 A CB 0.883 19.750 19.000 -0.222 0.000 1.282 319 A HN 1.719 nan 8.150 nan 0.000 0.421 320 F N -1.484 118.443 119.950 -0.039 0.000 2.662 320 F HA 0.882 5.395 4.527 -0.022 0.000 0.312 320 F C -0.788 175.056 175.800 0.072 0.000 1.113 320 F CA -0.974 57.034 58.000 0.012 0.000 0.951 320 F CB 1.755 40.778 39.000 0.039 0.000 1.344 320 F HN 0.513 nan 8.300 nan 0.000 0.462 321 K N 1.597 122.220 120.400 0.370 0.000 2.513 321 K HA 0.742 5.049 4.320 -0.022 0.000 0.251 321 K C -1.778 175.012 176.600 0.318 0.000 0.939 321 K CA -0.700 55.773 56.287 0.308 0.000 0.793 321 K CB 2.145 34.749 32.500 0.173 0.000 1.241 321 K HN 1.084 nan 8.250 nan 0.000 0.431 322 A N 2.752 125.729 122.820 0.262 0.000 2.249 322 A HA 0.448 4.755 4.320 -0.022 0.000 0.314 322 A C 0.208 177.898 177.584 0.176 0.000 1.290 322 A CA -0.384 51.730 52.037 0.129 0.000 0.893 322 A CB 0.456 19.452 19.000 -0.007 0.000 1.165 322 A HN 0.759 nan 8.150 nan 0.000 0.530 323 S N 1.812 117.625 115.700 0.188 0.000 2.690 323 S HA 0.343 4.800 4.470 -0.022 0.000 0.285 323 S C 0.749 175.413 174.600 0.106 0.000 1.135 323 S CA -0.025 58.289 58.200 0.189 0.000 1.020 323 S CB 0.400 63.783 63.200 0.304 0.000 1.159 323 S HN 0.648 nan 8.310 nan 0.000 0.534 324 E N 0.976 121.232 120.200 0.093 0.000 2.077 324 E HA -0.151 4.185 4.350 -0.022 0.000 0.193 324 E C 1.763 178.338 176.600 -0.042 0.000 0.989 324 E CA 1.543 57.964 56.400 0.034 0.000 0.800 324 E CB -0.059 29.664 29.700 0.038 0.000 0.746 324 E HN 0.816 nan 8.360 nan 0.000 0.452 325 E N -0.379 119.770 120.200 -0.086 0.000 2.485 325 E HA 0.060 4.397 4.350 -0.022 0.000 0.213 325 E C 0.084 176.333 176.600 -0.584 0.000 0.923 325 E CA 0.087 56.278 56.400 -0.349 0.000 1.054 325 E CB 0.279 29.703 29.700 -0.460 0.000 1.077 325 E HN 0.071 nan 8.360 nan 0.000 0.509 326 F N 0.491 120.385 119.950 -0.093 0.000 2.579 326 F HA 0.495 5.008 4.527 -0.022 0.000 0.324 326 F C -0.059 175.480 175.800 -0.434 0.000 1.058 326 F CA -0.962 56.862 58.000 -0.295 0.000 0.944 326 F CB 1.780 40.557 39.000 -0.372 0.000 1.245 326 F HN -0.135 nan 8.300 nan 0.000 0.477 327 C N 0.872 119.790 119.300 -0.635 0.000 2.562 327 C HA 0.695 5.141 4.460 -0.022 0.000 0.332 327 C C -1.291 173.146 174.990 -0.922 0.000 1.201 327 C CA -1.146 57.438 59.018 -0.724 0.000 1.803 327 C CB 1.124 28.277 27.740 -0.979 0.000 2.328 327 C HN 0.650 nan 8.230 nan 0.000 0.500 328 Y N 1.257 121.460 120.300 -0.162 0.000 2.386 328 Y HA 0.611 5.148 4.550 -0.022 0.000 0.334 328 Y C -0.295 175.662 175.900 0.095 0.000 1.002 328 Y CA -0.646 57.452 58.100 -0.003 0.000 1.068 328 Y CB 0.849 39.315 38.460 0.011 0.000 1.203 328 Y HN 0.375 nan 8.280 nan 0.000 0.443 329 L N 5.358 126.751 121.223 0.284 0.000 2.287 329 L HA 0.585 4.912 4.340 -0.022 0.000 0.287 329 L C -0.896 175.842 176.870 -0.220 0.000 1.022 329 L CA -0.556 54.354 54.840 0.116 0.000 0.814 329 L CB 0.939 43.172 42.059 0.290 0.000 1.217 329 L HN 0.474 nan 8.230 nan 0.000 0.420 330 L N 3.752 124.660 121.223 -0.525 0.000 2.317 330 L HA 0.639 4.966 4.340 -0.022 0.000 0.281 330 L C -0.862 175.384 176.870 -1.040 0.000 1.024 330 L CA -0.269 54.252 54.840 -0.532 0.000 0.810 330 L CB 1.269 43.182 42.059 -0.242 0.000 1.240 330 L HN 0.324 nan 8.230 nan 0.000 0.427 331 F N 0.297 120.034 119.950 -0.356 0.000 2.588 331 F HA 0.532 5.046 4.527 -0.021 0.000 0.310 331 F C -0.222 175.329 175.800 -0.415 0.000 1.082 331 F CA -0.728 57.023 58.000 -0.416 0.000 0.929 331 F CB 2.058 40.648 39.000 -0.685 0.000 1.254 331 F HN 0.373 nan 8.300 nan 0.000 0.455 332 E N 1.629 121.842 120.200 0.022 0.000 2.246 332 E HA 0.675 5.012 4.350 -0.022 0.000 0.266 332 E C -1.853 174.813 176.600 0.110 0.000 0.880 332 E CA -0.425 56.009 56.400 0.057 0.000 0.762 332 E CB 1.554 31.294 29.700 0.066 0.000 1.180 332 E HN 0.763 nan 8.360 nan 0.000 0.416 333 C N 3.341 122.728 119.300 0.147 0.000 2.561 333 C HA 0.275 4.722 4.460 -0.022 0.000 0.319 333 C C 1.281 176.350 174.990 0.131 0.000 1.198 333 C CA -0.542 58.561 59.018 0.142 0.000 1.665 333 C CB 1.743 29.601 27.740 0.197 0.000 2.258 333 C HN 0.892 nan 8.230 nan 0.000 0.493 334 Q N 0.654 120.518 119.800 0.107 0.000 2.230 334 Q HA 0.044 4.370 4.340 -0.022 0.000 0.202 334 Q C 0.066 176.131 176.000 0.108 0.000 0.963 334 Q CA 0.949 56.807 55.803 0.093 0.000 0.866 334 Q CB 0.152 28.930 28.738 0.067 0.000 0.931 334 Q HN 0.564 nan 8.270 nan 0.000 0.452 335 I N 1.340 122.000 120.570 0.150 0.000 2.306 335 I HA 0.101 4.258 4.170 -0.022 0.000 0.288 335 I C 0.634 176.882 176.117 0.218 0.000 1.036 335 I CA 0.042 61.452 61.300 0.182 0.000 1.221 335 I CB 1.342 39.468 38.000 0.210 0.000 1.385 335 I HN -0.011 nan 8.210 nan 0.000 0.472 336 K N 3.454 123.943 120.400 0.149 0.000 2.228 336 K HA 0.030 4.337 4.320 -0.022 0.000 0.202 336 K C 0.547 177.219 176.600 0.120 0.000 1.051 336 K CA 0.844 57.198 56.287 0.111 0.000 0.960 336 K CB 0.494 33.046 32.500 0.086 0.000 0.743 336 K HN 0.576 nan 8.250 nan 0.000 0.458 337 E N 0.465 120.759 120.200 0.158 0.000 2.311 337 E HA 0.253 4.590 4.350 -0.022 0.000 0.281 337 E C -1.733 174.965 176.600 0.163 0.000 0.905 337 E CA -0.411 56.090 56.400 0.168 0.000 0.778 337 E CB 1.434 31.196 29.700 0.104 0.000 1.240 337 E HN 0.002 nan 8.360 nan 0.000 0.410 338 I N 2.593 123.278 120.570 0.193 0.000 2.822 338 I HA 0.388 4.545 4.170 -0.022 0.000 0.312 338 I C 0.262 176.424 176.117 0.074 0.000 1.011 338 I CA -0.492 60.855 61.300 0.078 0.000 1.105 338 I CB 1.683 39.646 38.000 -0.062 0.000 1.291 338 I HN 0.729 nan 8.210 nan 0.000 0.474 339 S N 4.547 120.271 115.700 0.040 0.000 2.580 339 S HA 0.108 4.565 4.470 -0.022 0.000 0.266 339 S C 0.922 175.566 174.600 0.072 0.000 1.354 339 S CA -0.171 58.056 58.200 0.044 0.000 1.008 339 S CB 1.145 64.357 63.200 0.020 0.000 0.898 339 S HN 0.787 nan 8.310 nan 0.000 0.555 340 R N 0.606 121.152 120.500 0.076 0.000 2.075 340 R HA 0.158 4.484 4.340 -0.022 0.000 0.226 340 R C 0.149 176.550 176.300 0.169 0.000 1.114 340 R CA 0.738 56.903 56.100 0.107 0.000 0.972 340 R CB -0.492 29.865 30.300 0.094 0.000 0.869 340 R HN 0.632 nan 8.270 nan 0.000 0.437 341 V N 2.241 122.222 119.914 0.111 0.000 2.649 341 V HA 0.233 4.340 4.120 -0.022 0.000 0.292 341 V C -0.136 176.109 176.094 0.252 0.000 1.055 341 V CA -0.034 62.331 62.300 0.109 0.000 1.023 341 V CB 0.774 32.530 31.823 -0.112 0.000 0.992 341 V HN 0.258 nan 8.190 nan 0.000 0.480 342 F N 2.547 122.591 119.950 0.156 0.000 2.692 342 F HA 0.830 5.343 4.527 -0.023 0.000 0.320 342 F C -0.490 175.497 175.800 0.311 0.000 1.123 342 F CA -1.655 56.452 58.000 0.178 0.000 0.961 342 F CB 1.579 40.630 39.000 0.085 0.000 1.383 342 F HN 0.180 nan 8.300 nan 0.000 0.483 343 R N 1.130 121.852 120.500 0.370 0.000 2.474 343 R HA 0.586 4.913 4.340 -0.022 0.000 0.295 343 R C -1.015 175.519 176.300 0.389 0.000 0.980 343 R CA -0.939 55.337 56.100 0.294 0.000 0.934 343 R CB 1.844 32.323 30.300 0.298 0.000 1.101 343 R HN 0.728 nan 8.270 nan 0.000 0.469 344 R N 2.851 123.525 120.500 0.291 0.000 2.494 344 R HA 0.297 4.623 4.340 -0.022 0.000 0.305 344 R C -0.756 175.651 176.300 0.179 0.000 0.959 344 R CA -0.557 55.718 56.100 0.292 0.000 0.864 344 R CB 1.370 31.798 30.300 0.212 0.000 1.159 344 R HN 0.551 nan 8.270 nan 0.000 0.446 345 M N 3.835 123.330 119.600 -0.176 0.000 2.188 345 M HA 0.303 4.770 4.480 -0.022 0.000 0.354 345 M C -0.149 175.628 176.300 -0.873 0.000 1.342 345 M CA 0.196 54.896 55.300 -1.001 0.000 1.117 345 M CB 0.939 32.908 32.600 -1.051 0.000 1.670 345 M HN 0.856 nan 8.290 nan 0.000 0.466 346 G N 4.911 112.914 108.800 -1.328 0.000 2.642 346 G HA2 0.736 4.683 3.960 -0.022 0.000 0.291 346 G HA3 0.736 4.683 3.960 -0.022 0.000 0.291 346 G C -2.992 171.342 174.900 -0.943 0.000 1.345 346 G CA -1.129 42.891 45.100 -1.800 0.000 1.043 346 G HN 0.489 nan 8.290 nan 0.000 0.528 347 P HA 0.197 nan 4.420 nan 0.000 0.277 347 P C -0.644 176.569 177.300 -0.146 0.000 1.271 347 P CA -0.411 62.497 63.100 -0.320 0.000 0.795 347 P CB 0.889 32.460 31.700 -0.216 0.000 1.101 348 Q N -0.251 119.485 119.800 -0.108 0.000 2.392 348 Q HA 0.067 4.394 4.340 -0.022 0.000 0.262 348 Q C 1.094 177.124 176.000 0.050 0.000 1.003 348 Q CA -0.046 55.728 55.803 -0.048 0.000 0.888 348 Q CB 0.063 28.719 28.738 -0.137 0.000 1.260 348 Q HN 0.481 nan 8.270 nan 0.000 0.435 349 F N 0.906 120.912 119.950 0.094 0.000 2.269 349 F HA -0.131 4.389 4.527 -0.012 0.000 0.301 349 F C 1.160 177.045 175.800 0.141 0.000 1.082 349 F CA 1.200 59.318 58.000 0.196 0.000 1.360 349 F CB -0.051 38.998 39.000 0.082 0.000 1.041 349 F HN 0.523 nan 8.300 nan 0.000 0.512 350 E N 0.230 120.049 120.200 -0.634 0.000 2.107 350 E HA -0.152 4.185 4.350 -0.022 0.000 0.191 350 E C 0.650 177.158 176.600 -0.153 0.000 0.982 350 E CA 1.117 57.235 56.400 -0.470 0.000 0.809 350 E CB -0.342 29.022 29.700 -0.560 0.000 0.756 350 E HN 0.278 nan 8.360 nan 0.000 0.459 351 D N 0.894 121.221 120.400 -0.122 0.000 2.498 351 D HA -0.058 4.569 4.640 -0.022 0.000 0.229 351 D C 0.675 176.956 176.300 -0.032 0.000 1.188 351 D CA 0.194 54.150 54.000 -0.073 0.000 1.028 351 D CB 0.114 40.864 40.800 -0.084 0.000 1.087 351 D HN 0.172 nan 8.370 nan 0.000 0.510 352 E N 2.745 122.936 120.200 -0.015 0.000 2.077 352 E HA -0.211 4.126 4.350 -0.022 0.000 0.193 352 E C 1.741 178.325 176.600 -0.027 0.000 0.989 352 E CA 0.651 57.051 56.400 -0.001 0.000 0.800 352 E CB 0.306 30.014 29.700 0.013 0.000 0.746 352 E HN 0.351 nan 8.360 nan 0.000 0.452 353 R N 0.118 120.600 120.500 -0.029 0.000 2.073 353 R HA -0.098 4.229 4.340 -0.022 0.000 0.234 353 R C 2.176 178.452 176.300 -0.040 0.000 1.134 353 R CA 1.646 57.727 56.100 -0.033 0.000 0.952 353 R CB -0.067 30.216 30.300 -0.028 0.000 0.850 353 R HN 0.199 nan 8.270 nan 0.000 0.433 354 N N -0.092 118.581 118.700 -0.044 0.000 2.244 354 N HA -0.116 4.611 4.740 -0.022 0.000 0.183 354 N C 1.752 177.231 175.510 -0.051 0.000 1.016 354 N CA 0.965 53.987 53.050 -0.046 0.000 0.866 354 N CB -0.040 38.410 38.487 -0.062 0.000 0.980 354 N HN 0.056 nan 8.380 nan 0.000 0.430 355 V N 1.535 121.400 119.914 -0.082 0.000 2.295 355 V HA -0.209 3.898 4.120 -0.022 0.000 0.246 355 V C 2.332 178.318 176.094 -0.180 0.000 1.049 355 V CA 1.441 63.637 62.300 -0.173 0.000 1.024 355 V CB -0.390 31.300 31.823 -0.221 0.000 0.648 355 V HN 0.238 nan 8.190 nan 0.000 0.447 356 K N 0.097 120.421 120.400 -0.127 0.000 2.034 356 K HA -0.271 4.036 4.320 -0.022 0.000 0.214 356 K C 2.276 178.821 176.600 -0.091 0.000 1.051 356 K CA 2.066 58.286 56.287 -0.112 0.000 0.931 356 K CB -0.248 32.209 32.500 -0.071 0.000 0.715 356 K HN 0.366 nan 8.250 nan 0.000 0.446 357 K N -0.393 119.976 120.400 -0.051 0.000 2.063 357 K HA -0.181 4.126 4.320 -0.022 0.000 0.208 357 K C 1.977 178.570 176.600 -0.012 0.000 1.048 357 K CA 1.620 57.891 56.287 -0.028 0.000 0.928 357 K CB -0.248 32.248 32.500 -0.006 0.000 0.713 357 K HN 0.090 nan 8.250 nan 0.000 0.442 358 F N 1.291 121.145 119.950 -0.161 0.000 2.146 358 F HA -0.097 4.415 4.527 -0.025 0.000 0.298 358 F C 1.554 177.240 175.800 -0.189 0.000 1.096 358 F CA 1.272 59.169 58.000 -0.171 0.000 1.275 358 F CB 0.002 38.880 39.000 -0.203 0.000 1.008 358 F HN -0.093 nan 8.300 nan 0.000 0.480 359 L N -0.202 120.870 121.223 -0.251 0.000 2.478 359 L HA -0.083 4.244 4.340 -0.022 0.000 0.223 359 L C 2.471 179.200 176.870 -0.235 0.000 1.140 359 L CA 0.970 55.616 54.840 -0.323 0.000 0.842 359 L CB -0.877 40.973 42.059 -0.349 0.000 0.953 359 L HN 0.268 nan 8.230 nan 0.000 0.452 360 S N -0.427 115.164 115.700 -0.182 0.000 2.423 360 S HA -0.164 4.292 4.470 -0.022 0.000 0.231 360 S C 1.327 175.852 174.600 -0.126 0.000 1.014 360 S CA 0.128 58.251 58.200 -0.128 0.000 0.965 360 S CB -0.213 62.931 63.200 -0.093 0.000 0.785 360 S HN 0.349 nan 8.310 nan 0.000 0.495 361 R N 2.328 122.730 120.500 -0.164 0.000 2.489 361 R HA 0.132 4.459 4.340 -0.022 0.000 0.287 361 R C -0.677 175.543 176.300 -0.133 0.000 1.053 361 R CA -0.220 55.793 56.100 -0.144 0.000 1.036 361 R CB 0.086 30.280 30.300 -0.177 0.000 0.966 361 R HN 0.239 nan 8.270 nan 0.000 0.432 362 N N 3.123 121.768 118.700 -0.092 0.000 2.497 362 N HA 0.091 4.817 4.740 -0.022 0.000 0.271 362 N C -0.977 174.488 175.510 -0.075 0.000 1.142 362 N CA 0.243 53.246 53.050 -0.078 0.000 0.965 362 N CB 0.639 39.090 38.487 -0.060 0.000 1.077 362 N HN 0.505 nan 8.380 nan 0.000 0.462 363 R N 1.480 121.939 120.500 -0.068 0.000 2.837 363 R HA 0.577 4.904 4.340 -0.022 0.000 0.271 363 R C 0.536 176.784 176.300 -0.086 0.000 0.993 363 R CA -0.829 55.241 56.100 -0.050 0.000 0.931 363 R CB 1.092 31.386 30.300 -0.009 0.000 1.206 363 R HN 0.504 nan 8.270 nan 0.000 0.474 364 A N 1.338 124.067 122.820 -0.153 0.000 1.969 364 A HA 0.048 4.354 4.320 -0.022 0.000 0.218 364 A C 0.133 177.344 177.584 -0.622 0.000 1.169 364 A CA 1.205 52.982 52.037 -0.433 0.000 0.635 364 A CB -0.175 18.459 19.000 -0.610 0.000 0.810 364 A HN 0.436 nan 8.150 nan 0.000 0.445 365 F N -1.163 118.833 119.950 0.077 0.000 2.561 365 F HA 0.504 5.017 4.527 -0.023 0.000 0.321 365 F C 0.540 176.453 175.800 0.189 0.000 1.065 365 F CA -1.096 56.991 58.000 0.144 0.000 0.934 365 F CB 1.328 40.448 39.000 0.200 0.000 1.215 365 F HN -0.113 nan 8.300 nan 0.000 0.471 366 R N 1.767 122.514 120.500 0.411 0.000 2.442 366 R HA 0.270 4.597 4.340 -0.022 0.000 0.291 366 R C -2.431 174.122 176.300 0.421 0.000 1.069 366 R CA -1.512 54.786 56.100 0.329 0.000 1.022 366 R CB -0.127 30.350 30.300 0.294 0.000 0.976 366 R HN 0.219 nan 8.270 nan 0.000 0.443 367 P HA -0.034 nan 4.420 nan 0.000 0.269 367 P C -0.947 176.699 177.300 0.576 0.000 1.217 367 P CA 0.154 63.491 63.100 0.395 0.000 0.783 367 P CB 0.386 32.288 31.700 0.338 0.000 0.898 368 F N -1.281 118.870 119.950 0.335 0.000 2.629 368 F HA 0.674 5.191 4.527 -0.017 0.000 0.316 368 F C -1.038 174.685 175.800 -0.127 0.000 1.081 368 F CA -1.521 56.536 58.000 0.095 0.000 0.954 368 F CB 0.770 39.779 39.000 0.014 0.000 1.337 368 F HN 0.022 nan 8.300 nan 0.000 0.474 369 I N 1.574 121.980 120.570 -0.273 0.000 2.353 369 I HA 0.365 4.522 4.170 -0.022 0.000 0.293 369 I C -0.693 175.413 176.117 -0.019 0.000 0.992 369 I CA -0.331 60.707 61.300 -0.437 0.000 1.268 369 I CB 1.627 39.220 38.000 -0.678 0.000 1.387 369 I HN 0.756 nan 8.210 nan 0.000 0.478 370 E N 7.155 127.392 120.200 0.061 0.000 2.281 370 E HA 0.203 4.540 4.350 -0.022 0.000 0.266 370 E C -0.989 175.687 176.600 0.127 0.000 0.893 370 E CA -0.551 55.911 56.400 0.103 0.000 0.798 370 E CB 0.796 30.532 29.700 0.059 0.000 1.245 370 E HN 0.626 nan 8.360 nan 0.000 0.410 371 N N 3.283 122.016 118.700 0.057 0.000 2.738 371 N HA -0.224 4.502 4.740 -0.022 0.000 0.249 371 N C 0.610 176.178 175.510 0.098 0.000 1.047 371 N CA 1.492 54.584 53.050 0.070 0.000 0.707 371 N CB -1.441 37.096 38.487 0.083 0.000 0.937 371 N HN 1.007 nan 8.380 nan 0.000 0.545 372 G N -1.206 107.637 108.800 0.071 0.000 2.184 372 G HA2 -0.369 3.577 3.960 -0.022 0.000 0.264 372 G HA3 -0.369 3.577 3.960 -0.022 0.000 0.264 372 G C 0.158 175.151 174.900 0.155 0.000 0.975 372 G CA 0.755 45.961 45.100 0.176 0.000 0.642 372 G HN 0.588 nan 8.290 nan 0.000 0.536 373 R N -1.179 119.354 120.500 0.055 0.000 2.711 373 R HA 0.483 4.809 4.340 -0.022 0.000 0.284 373 R C -0.494 175.699 176.300 -0.178 0.000 0.968 373 R CA -0.879 55.181 56.100 -0.066 0.000 0.924 373 R CB 0.939 31.143 30.300 -0.160 0.000 1.162 373 R HN 0.165 nan 8.270 nan 0.000 0.465 374 W N 1.730 122.875 121.300 -0.257 0.000 2.190 374 W HA 0.142 4.788 4.660 -0.022 0.000 0.330 374 W C -0.337 175.813 176.519 -0.615 0.000 1.299 374 W CA 0.282 57.459 57.345 -0.281 0.000 1.215 374 W CB 0.481 29.828 29.460 -0.188 0.000 1.147 374 W HN 0.403 nan 8.180 nan 0.000 0.563 375 W N 1.542 122.663 121.300 -0.297 0.000 2.950 375 W HA 0.686 5.339 4.660 -0.012 0.000 0.340 375 W C -0.574 175.751 176.519 -0.322 0.000 1.139 375 W CA -1.073 55.970 57.345 -0.503 0.000 1.188 375 W CB 1.349 30.130 29.460 -1.132 0.000 1.426 375 W HN 0.410 nan 8.180 nan 0.000 0.531 376 A N 1.702 124.621 122.820 0.164 0.000 2.435 376 A HA 0.847 5.154 4.320 -0.022 0.000 0.304 376 A C -1.740 175.827 177.584 -0.029 0.000 1.064 376 A CA -0.797 51.270 52.037 0.050 0.000 0.727 376 A CB 0.710 19.681 19.000 -0.049 0.000 1.284 376 A HN 0.501 nan 8.150 nan 0.000 0.415 377 F N 1.625 121.699 119.950 0.207 0.000 2.410 377 F HA 0.436 4.951 4.527 -0.019 0.000 0.348 377 F C 0.947 176.690 175.800 -0.095 0.000 1.106 377 F CA 0.294 58.327 58.000 0.055 0.000 1.163 377 F CB 1.143 40.199 39.000 0.094 0.000 1.129 377 F HN 0.514 nan 8.300 nan 0.000 0.516 378 E N 3.013 123.076 120.200 -0.228 0.000 2.393 378 E HA 0.523 4.860 4.350 -0.022 0.000 0.265 378 E C -0.814 175.619 176.600 -0.279 0.000 0.941 378 E CA -1.023 55.151 56.400 -0.377 0.000 0.801 378 E CB 2.328 31.606 29.700 -0.703 0.000 1.313 378 E HN 0.361 nan 8.360 nan 0.000 0.435 379 M N 1.116 120.721 119.600 0.009 0.000 2.311 379 M HA 0.420 4.887 4.480 -0.022 0.000 0.325 379 M C 0.033 176.518 176.300 0.308 0.000 1.061 379 M CA -0.521 54.889 55.300 0.185 0.000 0.957 379 M CB 1.391 34.066 32.600 0.126 0.000 1.646 379 M HN 0.240 nan 8.290 nan 0.000 0.434 380 R N 1.191 121.858 120.500 0.278 0.000 2.679 380 R HA 0.195 4.522 4.340 -0.022 0.000 0.269 380 R C 0.709 176.942 176.300 -0.111 0.000 1.076 380 R CA -0.109 55.980 56.100 -0.018 0.000 1.160 380 R CB 1.114 31.315 30.300 -0.164 0.000 1.054 380 R HN 0.569 nan 8.270 nan 0.000 0.507 381 K N 1.382 121.582 120.400 -0.333 0.000 2.404 381 K HA 0.110 4.416 4.320 -0.022 0.000 0.194 381 K C -0.667 175.905 176.600 -0.046 0.000 1.023 381 K CA 0.318 56.512 56.287 -0.155 0.000 1.094 381 K CB 0.227 32.694 32.500 -0.056 0.000 0.841 381 K HN 0.352 nan 8.250 nan 0.000 0.523 382 F N -2.623 117.414 119.950 0.145 0.000 2.678 382 F HA 0.258 4.772 4.527 -0.022 0.000 0.308 382 F C 0.286 176.198 175.800 0.187 0.000 1.118 382 F CA -1.232 56.858 58.000 0.149 0.000 0.959 382 F CB 0.849 39.948 39.000 0.164 0.000 1.305 382 F HN -0.162 nan 8.300 nan 0.000 0.443 383 T N -2.900 111.905 114.554 0.418 0.000 3.058 383 T HA 0.320 4.657 4.350 -0.022 0.000 0.278 383 T C 0.217 175.147 174.700 0.384 0.000 0.974 383 T CA 0.552 62.865 62.100 0.354 0.000 0.893 383 T CB -0.252 68.733 68.868 0.196 0.000 1.138 383 T HN 1.051 nan 8.240 nan 0.000 0.529 384 T N -0.532 114.165 114.554 0.239 0.000 2.908 384 T HA 0.576 4.913 4.350 -0.022 0.000 0.290 384 T C -2.276 172.051 174.700 -0.621 0.000 1.034 384 T CA -1.966 60.105 62.100 -0.048 0.000 1.010 384 T CB 2.425 71.234 68.868 -0.099 0.000 1.068 384 T HN -0.271 nan 8.240 nan 0.000 0.481 385 P HA -0.058 nan 4.420 nan 0.000 0.218 385 P C 0.923 177.597 177.300 -1.042 0.000 1.149 385 P CA 1.135 63.357 63.100 -1.463 0.000 0.817 385 P CB 0.215 31.389 31.700 -0.877 0.000 0.785 386 E N 0.442 120.046 120.200 -0.994 0.000 2.077 386 E HA -0.167 4.170 4.350 -0.022 0.000 0.193 386 E C 2.120 178.455 176.600 -0.443 0.000 0.989 386 E CA 1.149 57.041 56.400 -0.846 0.000 0.800 386 E CB -0.582 28.741 29.700 -0.628 0.000 0.746 386 E HN 0.418 nan 8.360 nan 0.000 0.452 387 E N 0.059 120.063 120.200 -0.326 0.000 2.077 387 E HA -0.135 4.202 4.350 -0.022 0.000 0.193 387 E C 2.235 178.653 176.600 -0.304 0.000 0.989 387 E CA 0.908 57.212 56.400 -0.160 0.000 0.800 387 E CB -0.289 29.426 29.700 0.025 0.000 0.746 387 E HN 0.369 nan 8.360 nan 0.000 0.452 388 G N 0.992 109.431 108.800 -0.602 0.000 2.459 388 G HA2 -0.275 3.672 3.960 -0.022 0.000 0.217 388 G HA3 -0.275 3.672 3.960 -0.022 0.000 0.217 388 G C 1.736 176.330 174.900 -0.510 0.000 1.183 388 G CA 1.032 45.560 45.100 -0.952 0.000 0.776 388 G HN 0.147 nan 8.290 nan 0.000 0.552 389 V N 0.945 120.634 119.914 -0.375 0.000 2.427 389 V HA -0.126 3.981 4.120 -0.022 0.000 0.248 389 V C 2.773 178.729 176.094 -0.229 0.000 1.051 389 V CA 1.895 63.980 62.300 -0.358 0.000 1.048 389 V CB -0.475 31.224 31.823 -0.206 0.000 0.666 389 V HN 0.406 nan 8.190 nan 0.000 0.456 390 R N 0.201 120.644 120.500 -0.096 0.000 2.083 390 R HA -0.216 4.111 4.340 -0.022 0.000 0.237 390 R C 2.604 178.962 176.300 0.097 0.000 1.137 390 R CA 2.203 58.386 56.100 0.138 0.000 0.951 390 R CB -0.561 29.787 30.300 0.079 0.000 0.851 390 R HN 0.488 nan 8.270 nan 0.000 0.434 391 S N -0.461 115.222 115.700 -0.029 0.000 2.348 391 S HA -0.211 4.246 4.470 -0.022 0.000 0.221 391 S C 1.866 176.423 174.600 -0.072 0.000 1.033 391 S CA 1.360 59.572 58.200 0.021 0.000 1.010 391 S CB -0.562 62.707 63.200 0.114 0.000 0.891 391 S HN 0.559 nan 8.310 nan 0.000 0.442 392 Y N 1.978 121.985 120.300 -0.487 0.000 2.128 392 Y HA -0.054 4.482 4.550 -0.023 0.000 0.284 392 Y C 2.432 178.092 175.900 -0.401 0.000 1.154 392 Y CA 1.595 59.283 58.100 -0.685 0.000 1.149 392 Y CB -0.950 36.506 38.460 -1.673 0.000 0.976 392 Y HN 0.311 nan 8.280 nan 0.000 0.505 393 A N -1.124 121.407 122.820 -0.482 0.000 1.968 393 A HA -0.101 4.206 4.320 -0.022 0.000 0.217 393 A C 2.345 179.724 177.584 -0.341 0.000 1.169 393 A CA 1.639 53.307 52.037 -0.616 0.000 0.638 393 A CB -0.916 17.454 19.000 -1.050 0.000 0.812 393 A HN 0.490 nan 8.150 nan 0.000 0.446 394 S N -0.289 115.398 115.700 -0.023 0.000 2.368 394 S HA -0.128 4.329 4.470 -0.022 0.000 0.224 394 S C 2.143 176.856 174.600 0.189 0.000 1.029 394 S CA 1.933 60.268 58.200 0.224 0.000 0.988 394 S CB -0.420 62.925 63.200 0.243 0.000 0.838 394 S HN 0.897 nan 8.310 nan 0.000 0.462 395 T N -1.476 113.111 114.554 0.055 0.000 3.040 395 T HA 0.121 4.458 4.350 -0.022 0.000 0.252 395 T C 0.992 175.521 174.700 -0.284 0.000 1.064 395 T CA 0.401 62.522 62.100 0.034 0.000 1.110 395 T CB -0.245 68.665 68.868 0.071 0.000 0.921 395 T HN 0.477 nan 8.240 nan 0.000 0.480 396 H N 0.208 118.878 119.070 -0.666 0.000 2.528 396 H HA 0.175 4.717 4.556 -0.023 0.000 0.282 396 H C 1.481 176.073 175.328 -1.226 0.000 1.097 396 H CA -0.364 54.957 56.048 -1.212 0.000 1.121 396 H CB 0.001 28.947 29.762 -1.359 0.000 1.590 396 H HN 0.584 nan 8.280 nan 0.000 0.553 397 W N 2.135 123.047 121.300 -0.647 0.000 2.292 397 W HA -0.256 4.392 4.660 -0.021 0.000 0.304 397 W C 1.533 177.825 176.519 -0.378 0.000 1.228 397 W CA 1.381 58.459 57.345 -0.447 0.000 1.241 397 W CB -1.184 28.123 29.460 -0.256 0.000 1.142 397 W HN 0.376 nan 8.180 nan 0.000 0.520 398 H N -0.355 118.025 119.070 -1.149 0.000 2.456 398 H HA -0.058 4.484 4.556 -0.022 0.000 0.296 398 H C 1.514 176.577 175.328 -0.442 0.000 1.079 398 H CA 1.673 57.081 56.048 -1.067 0.000 1.322 398 H CB -1.283 27.589 29.762 -1.485 0.000 1.388 398 H HN 0.109 nan 8.280 nan 0.000 0.538 399 T N 0.915 115.207 114.554 -0.435 0.000 3.107 399 T HA 0.222 4.559 4.350 -0.022 0.000 0.249 399 T C 1.280 175.908 174.700 -0.119 0.000 1.096 399 T CA -0.261 61.739 62.100 -0.166 0.000 1.012 399 T CB -0.219 68.597 68.868 -0.086 0.000 0.977 399 T HN 0.252 nan 8.240 nan 0.000 0.527 400 L N 1.430 122.559 121.223 -0.157 0.000 2.783 400 L HA 0.435 4.762 4.340 -0.022 0.000 0.236 400 L C 0.974 177.790 176.870 -0.091 0.000 1.225 400 L CA -0.457 54.315 54.840 -0.114 0.000 1.026 400 L CB -0.506 41.447 42.059 -0.175 0.000 1.314 400 L HN 0.319 nan 8.230 nan 0.000 0.489 401 G N 0.718 109.480 108.800 -0.063 0.000 2.712 401 G HA2 -0.229 3.717 3.960 -0.022 0.000 0.686 401 G HA3 -0.229 3.717 3.960 -0.022 0.000 0.686 401 G C 0.131 175.020 174.900 -0.019 0.000 1.181 401 G CA -0.104 44.967 45.100 -0.048 0.000 0.762 401 G HN 0.196 nan 8.290 nan 0.000 0.641 402 K N 0.741 121.137 120.400 -0.006 0.000 2.009 402 K HA -0.067 4.239 4.320 -0.022 0.000 0.210 402 K C 2.114 178.739 176.600 0.042 0.000 1.049 402 K CA 2.686 58.988 56.287 0.024 0.000 0.929 402 K CB -0.236 32.273 32.500 0.016 0.000 0.714 402 K HN 0.490 nan 8.250 nan 0.000 0.440 403 N N -0.360 118.352 118.700 0.019 0.000 2.387 403 N HA -0.052 4.674 4.740 -0.022 0.000 0.176 403 N C 1.813 177.338 175.510 0.025 0.000 1.022 403 N CA 1.096 54.161 53.050 0.025 0.000 0.883 403 N CB -0.027 38.469 38.487 0.015 0.000 1.019 403 N HN -0.002 nan 8.380 nan 0.000 0.435 404 V N 1.539 121.453 119.914 0.001 0.000 2.295 404 V HA -0.158 3.948 4.120 -0.022 0.000 0.246 404 V C 2.528 178.512 176.094 -0.183 0.000 1.049 404 V CA 2.218 64.484 62.300 -0.056 0.000 1.024 404 V CB -1.164 30.612 31.823 -0.078 0.000 0.648 404 V HN 0.337 nan 8.190 nan 0.000 0.447 405 G N -0.863 107.891 108.800 -0.076 0.000 2.402 405 G HA2 -0.215 3.732 3.960 -0.022 0.000 0.216 405 G HA3 -0.215 3.732 3.960 -0.022 0.000 0.216 405 G C 1.455 176.464 174.900 0.181 0.000 1.162 405 G CA 0.787 45.904 45.100 0.028 0.000 0.777 405 G HN 0.570 nan 8.290 nan 0.000 0.539 406 E N 0.265 120.555 120.200 0.151 0.000 2.110 406 E HA -0.124 4.213 4.350 -0.022 0.000 0.193 406 E C 2.681 179.250 176.600 -0.053 0.000 0.988 406 E CA 1.099 57.524 56.400 0.041 0.000 0.804 406 E CB -0.135 29.601 29.700 0.060 0.000 0.745 406 E HN 0.421 nan 8.360 nan 0.000 0.458 407 S N 0.621 116.315 115.700 -0.010 0.000 2.355 407 S HA -0.122 4.335 4.470 -0.022 0.000 0.222 407 S C 2.011 176.615 174.600 0.007 0.000 1.031 407 S CA 0.753 58.980 58.200 0.045 0.000 0.993 407 S CB -0.171 63.140 63.200 0.185 0.000 0.859 407 S HN 0.176 nan 8.310 nan 0.000 0.453 408 I N 1.257 121.727 120.570 -0.166 0.000 2.264 408 I HA -0.171 3.986 4.170 -0.022 0.000 0.248 408 I C 2.814 178.920 176.117 -0.019 0.000 1.111 408 I CA 1.265 62.458 61.300 -0.179 0.000 1.382 408 I CB -0.364 37.361 38.000 -0.458 0.000 1.060 408 I HN 0.327 nan 8.210 nan 0.000 0.418 409 R N 1.083 121.484 120.500 -0.165 0.000 2.105 409 R HA -0.222 4.105 4.340 -0.022 0.000 0.239 409 R C 2.034 178.195 176.300 -0.232 0.000 1.135 409 R CA 1.843 57.681 56.100 -0.437 0.000 0.967 409 R CB -0.065 29.591 30.300 -1.072 0.000 0.861 409 R HN 0.450 nan 8.270 nan 0.000 0.442 410 E N -1.716 118.417 120.200 -0.111 0.000 2.112 410 E HA -0.108 4.229 4.350 -0.022 0.000 0.190 410 E C -0.281 176.393 176.600 0.123 0.000 0.979 410 E CA 0.897 57.287 56.400 -0.017 0.000 0.814 410 E CB 0.230 29.943 29.700 0.022 0.000 0.762 410 E HN 0.296 nan 8.360 nan 0.000 0.460 411 Y N -0.189 120.135 120.300 0.041 0.000 2.409 411 Y HA 0.337 4.874 4.550 -0.022 0.000 0.321 411 Y C -1.976 174.059 175.900 0.226 0.000 1.209 411 Y CA -1.462 56.676 58.100 0.064 0.000 1.086 411 Y CB 0.751 39.248 38.460 0.062 0.000 1.320 411 Y HN -0.048 nan 8.280 nan 0.000 0.440 412 F N 3.462 123.035 119.950 -0.628 0.000 2.668 412 F HA 0.825 5.338 4.527 -0.022 0.000 0.309 412 F C -1.939 173.575 175.800 -0.477 0.000 1.117 412 F CA -0.833 56.736 58.000 -0.719 0.000 0.951 412 F CB 1.881 40.711 39.000 -0.283 0.000 1.323 412 F HN 0.592 nan 8.300 nan 0.000 0.451 413 E N 2.147 122.235 120.200 -0.187 0.000 2.383 413 E HA 0.663 4.999 4.350 -0.022 0.000 0.275 413 E C -1.876 174.835 176.600 0.184 0.000 0.918 413 E CA -1.035 55.328 56.400 -0.061 0.000 0.764 413 E CB 3.036 32.737 29.700 0.001 0.000 1.252 413 E HN 0.732 nan 8.360 nan 0.000 0.449 414 I N 2.575 123.241 120.570 0.160 0.000 2.336 414 I HA 0.362 4.518 4.170 -0.022 0.000 0.292 414 I C -0.404 175.795 176.117 0.136 0.000 0.991 414 I CA -0.905 60.520 61.300 0.207 0.000 1.227 414 I CB 0.968 39.066 38.000 0.163 0.000 1.366 414 I HN 0.408 nan 8.210 nan 0.000 0.466 415 I N 5.031 125.707 120.570 0.176 0.000 2.569 415 I HA 0.556 4.713 4.170 -0.022 0.000 0.296 415 I C -0.026 176.158 176.117 0.112 0.000 1.028 415 I CA -0.316 61.048 61.300 0.106 0.000 1.082 415 I CB 1.939 39.995 38.000 0.094 0.000 1.264 415 I HN 0.653 nan 8.210 nan 0.000 0.429 416 S N 2.211 117.918 115.700 0.012 0.000 2.671 416 S HA 0.910 5.366 4.470 -0.022 0.000 0.277 416 S C -0.060 174.399 174.600 -0.236 0.000 1.165 416 S CA -0.098 58.076 58.200 -0.043 0.000 0.822 416 S CB 1.817 65.045 63.200 0.046 0.000 1.150 416 S HN 1.491 nan 8.310 nan 0.000 0.479 417 G N 1.238 109.794 108.800 -0.407 0.000 2.575 417 G HA2 -0.310 3.637 3.960 -0.022 0.000 0.267 417 G HA3 -0.310 3.637 3.960 -0.022 0.000 0.267 417 G C 0.546 174.831 174.900 -1.025 0.000 1.264 417 G CA 0.657 45.408 45.100 -0.582 0.000 0.935 417 G HN 1.119 nan 8.290 nan 0.000 0.568 418 E N -0.030 119.884 120.200 -0.477 0.000 2.153 418 E HA -0.212 4.125 4.350 -0.022 0.000 0.194 418 E C 2.379 178.864 176.600 -0.193 0.000 0.988 418 E CA 1.810 58.077 56.400 -0.222 0.000 0.811 418 E CB -0.147 29.558 29.700 0.008 0.000 0.746 418 E HN 0.421 nan 8.360 nan 0.000 0.466 419 K N 0.701 120.988 120.400 -0.187 0.000 2.063 419 K HA -0.195 4.111 4.320 -0.022 0.000 0.208 419 K C 2.024 178.547 176.600 -0.128 0.000 1.048 419 K CA 1.224 57.443 56.287 -0.112 0.000 0.928 419 K CB -0.487 31.966 32.500 -0.079 0.000 0.713 419 K HN 0.177 nan 8.250 nan 0.000 0.442 420 L N 0.187 121.259 121.223 -0.252 0.000 2.027 420 L HA 0.071 4.397 4.340 -0.022 0.000 0.206 420 L C 1.876 178.706 176.870 -0.067 0.000 1.074 420 L CA 1.621 56.351 54.840 -0.185 0.000 0.745 420 L CB -0.559 41.367 42.059 -0.221 0.000 0.898 420 L HN 0.314 nan 8.230 nan 0.000 0.433 421 F N -0.466 119.476 119.950 -0.013 0.000 2.408 421 F HA -0.169 4.344 4.527 -0.022 0.000 0.300 421 F C 2.109 177.889 175.800 -0.034 0.000 1.090 421 F CA 0.506 58.490 58.000 -0.026 0.000 1.427 421 F CB -0.329 38.664 39.000 -0.011 0.000 1.070 421 F HN 0.084 nan 8.300 nan 0.000 0.549 422 K N -0.102 120.358 120.400 0.100 0.000 2.361 422 K HA -0.001 4.306 4.320 -0.022 0.000 0.196 422 K C 0.557 177.160 176.600 0.005 0.000 1.039 422 K CA 0.162 56.478 56.287 0.048 0.000 1.001 422 K CB 0.135 32.653 32.500 0.029 0.000 0.795 422 K HN 0.076 nan 8.250 nan 0.000 0.495 423 E N 1.556 121.735 120.200 -0.035 0.000 2.374 423 E HA 0.035 4.372 4.350 -0.022 0.000 0.260 423 E C -2.211 174.285 176.600 -0.172 0.000 1.101 423 E CA -1.940 54.383 56.400 -0.129 0.000 0.907 423 E CB 0.259 29.804 29.700 -0.258 0.000 1.014 423 E HN -0.015 nan 8.360 nan 0.000 0.427 424 P HA 0.018 nan 4.420 nan 0.000 0.225 424 P C 0.417 177.588 177.300 -0.214 0.000 1.768 424 P CA 0.263 63.278 63.100 -0.140 0.000 0.943 424 P CB -0.374 31.298 31.700 -0.047 0.000 1.936 425 V N -2.108 117.674 119.914 -0.219 0.000 3.276 425 V HA 0.097 4.204 4.120 -0.022 0.000 0.319 425 V C 1.783 177.824 176.094 -0.088 0.000 1.476 425 V CA 0.554 62.737 62.300 -0.195 0.000 1.097 425 V CB -0.517 31.132 31.823 -0.290 0.000 0.988 425 V HN 0.218 nan 8.190 nan 0.000 0.473 426 T N -1.304 113.215 114.554 -0.057 0.000 2.821 426 T HA -0.008 4.328 4.350 -0.022 0.000 0.267 426 T C 2.011 176.682 174.700 -0.048 0.000 1.046 426 T CA 1.834 63.911 62.100 -0.039 0.000 1.139 426 T CB -0.314 68.533 68.868 -0.035 0.000 0.871 426 T HN 0.881 nan 8.240 nan 0.000 0.454 427 A N 1.953 124.746 122.820 -0.044 0.000 1.908 427 A HA -0.107 4.200 4.320 -0.022 0.000 0.218 427 A C 2.269 179.820 177.584 -0.055 0.000 1.181 427 A CA 1.932 53.944 52.037 -0.042 0.000 0.627 427 A CB -0.796 18.188 19.000 -0.027 0.000 0.818 427 A HN 0.569 nan 8.150 nan 0.000 0.445 428 E N -0.010 120.151 120.200 -0.064 0.000 2.106 428 E HA -0.045 4.292 4.350 -0.022 0.000 0.192 428 E C 1.941 178.495 176.600 -0.076 0.000 0.984 428 E CA 0.793 57.142 56.400 -0.084 0.000 0.806 428 E CB -0.300 29.342 29.700 -0.096 0.000 0.750 428 E HN 0.628 nan 8.360 nan 0.000 0.458 429 L N -0.124 121.064 121.223 -0.058 0.000 2.017 429 L HA -0.231 4.096 4.340 -0.022 0.000 0.208 429 L C 2.314 179.155 176.870 -0.047 0.000 1.073 429 L CA 0.926 55.743 54.840 -0.039 0.000 0.745 429 L CB -0.485 41.572 42.059 -0.004 0.000 0.894 429 L HN 0.301 nan 8.230 nan 0.000 0.432 430 C N -0.142 119.124 119.300 -0.057 0.000 2.413 430 C HA -0.187 4.260 4.460 -0.022 0.000 0.276 430 C C 2.808 177.768 174.990 -0.051 0.000 1.248 430 C CA 1.235 60.219 59.018 -0.057 0.000 1.742 430 C CB -0.629 27.076 27.740 -0.058 0.000 2.017 430 C HN 0.551 nan 8.230 nan 0.000 0.481 431 E N 0.578 120.745 120.200 -0.056 0.000 2.046 431 E HA -0.166 4.170 4.350 -0.022 0.000 0.190 431 E C 2.136 178.704 176.600 -0.054 0.000 0.982 431 E CA 1.215 57.580 56.400 -0.058 0.000 0.800 431 E CB -0.510 29.148 29.700 -0.070 0.000 0.756 431 E HN 0.555 nan 8.360 nan 0.000 0.449 432 M N -0.500 119.064 119.600 -0.060 0.000 2.106 432 M HA -0.180 4.286 4.480 -0.022 0.000 0.259 432 M C 1.785 178.072 176.300 -0.023 0.000 1.068 432 M CA 1.734 57.005 55.300 -0.049 0.000 1.100 432 M CB -0.019 32.547 32.600 -0.056 0.000 1.351 432 M HN 0.248 nan 8.290 nan 0.000 0.404 433 M N -1.326 118.261 119.600 -0.022 0.000 2.541 433 M HA 0.146 4.613 4.480 -0.022 0.000 0.252 433 M C 1.040 177.331 176.300 -0.014 0.000 1.125 433 M CA 0.722 56.016 55.300 -0.010 0.000 1.091 433 M CB 0.184 32.777 32.600 -0.013 0.000 1.420 433 M HN 0.549 nan 8.290 nan 0.000 0.486 434 G N 1.806 110.592 108.800 -0.023 0.000 2.246 434 G HA2 -0.198 3.749 3.960 -0.022 0.000 0.273 434 G HA3 -0.198 3.749 3.960 -0.022 0.000 0.273 434 G C -0.060 174.825 174.900 -0.026 0.000 1.055 434 G CA -0.275 44.811 45.100 -0.024 0.000 0.851 434 G HN 0.318 nan 8.290 nan 0.000 0.500 435 V N 0.649 120.544 119.914 -0.033 0.000 2.493 435 V HA 0.110 4.217 4.120 -0.022 0.000 0.292 435 V C 1.291 177.364 176.094 -0.035 0.000 1.016 435 V CA 0.368 62.646 62.300 -0.037 0.000 1.097 435 V CB 0.682 32.475 31.823 -0.049 0.000 0.947 435 V HN 0.440 nan 8.190 nan 0.000 0.479 436 K N 3.981 124.363 120.400 -0.030 0.000 2.355 436 K HA 0.124 4.431 4.320 -0.022 0.000 0.270 436 K C 0.326 176.907 176.600 -0.031 0.000 1.003 436 K CA -0.154 56.116 56.287 -0.028 0.000 0.957 436 K CB 0.155 32.641 32.500 -0.023 0.000 0.939 436 K HN 0.763 nan 8.250 nan 0.000 0.482 437 D N 0.681 121.062 120.400 -0.031 0.000 2.716 437 D HA -0.141 4.486 4.640 -0.022 0.000 0.239 437 D C 0.334 176.616 176.300 -0.031 0.000 1.125 437 D CA 0.967 54.949 54.000 -0.030 0.000 0.681 437 D CB -1.675 39.109 40.800 -0.025 0.000 1.070 437 D HN 0.769 nan 8.370 nan 0.000 0.432 438 C N -2.131 117.149 119.300 -0.034 0.000 3.125 438 C HA 0.578 5.025 4.460 -0.022 0.000 0.284 438 C C 0.863 175.837 174.990 -0.026 0.000 1.386 438 C CA -0.755 58.243 59.018 -0.033 0.000 1.763 438 C CB -0.796 26.919 27.740 -0.041 0.000 2.377 438 C HN 0.468 nan 8.230 nan 0.000 0.620 439 C N 0.120 119.403 119.300 -0.027 0.000 2.889 439 C HA 0.864 5.311 4.460 -0.022 0.000 0.307 439 C C -0.208 174.772 174.990 -0.016 0.000 1.251 439 C CA -0.425 58.579 59.018 -0.023 0.000 1.593 439 C CB 0.795 28.506 27.740 -0.049 0.000 2.104 439 C HN 0.720 nan 8.230 nan 0.000 0.476 440 C N 2.349 121.653 119.300 0.007 0.000 2.985 440 C HA 0.794 5.240 4.460 -0.022 0.000 0.314 440 C C -1.024 173.999 174.990 0.055 0.000 1.215 440 C CA 0.352 59.383 59.018 0.021 0.000 1.414 440 C CB 0.463 28.224 27.740 0.034 0.000 1.842 440 C HN 1.100 nan 8.230 nan 0.000 0.477 441 Q N 0.000 119.817 119.800 0.029 0.000 2.315 441 Q HA 0.000 4.327 4.340 -0.022 0.000 0.214 441 Q CA 0.000 55.830 55.803 0.045 0.000 1.022 441 Q CB 0.000 28.818 28.738 0.133 0.000 1.108 441 Q HN 0.000 nan 8.270 nan 0.000 0.481