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 2dr7_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 EMMGVKD 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 0.000 176.274 176.300 -0.043 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.026 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 K N 0.106 120.479 120.400 -0.045 0.000 2.211 2 K HA 0.588 4.898 4.320 -0.016 0.000 0.237 2 K C 1.183 177.747 176.600 -0.060 0.000 1.002 2 K CA -0.343 55.907 56.287 -0.062 0.000 0.885 2 K CB 2.323 34.794 32.500 -0.049 0.000 1.136 2 K HN -0.133 nan 8.250 nan 0.000 0.448 3 V N 1.670 121.537 119.914 -0.079 0.000 2.223 3 V HA -0.373 3.737 4.120 -0.016 0.000 0.253 3 V C 2.007 178.120 176.094 0.031 0.000 1.061 3 V CA 2.441 64.724 62.300 -0.029 0.000 1.035 3 V CB -0.937 30.885 31.823 -0.002 0.000 0.653 3 V HN 0.887 nan 8.190 nan 0.000 0.454 4 E N 0.102 120.310 120.200 0.013 0.000 2.108 4 E HA -0.282 4.059 4.350 -0.016 0.000 0.203 4 E C 2.204 178.799 176.600 -0.008 0.000 1.022 4 E CA 1.670 58.074 56.400 0.007 0.000 0.823 4 E CB -0.354 29.342 29.700 -0.006 0.000 0.744 4 E HN 0.731 nan 8.360 nan 0.000 0.456 5 E N 0.594 120.785 120.200 -0.015 0.000 2.118 5 E HA -0.187 4.153 4.350 -0.016 0.000 0.195 5 E C 2.195 178.780 176.600 -0.025 0.000 0.992 5 E CA 0.862 57.248 56.400 -0.022 0.000 0.804 5 E CB -0.191 29.496 29.700 -0.021 0.000 0.741 5 E HN 0.340 nan 8.360 nan 0.000 0.458 6 I N 1.286 121.852 120.570 -0.005 0.000 2.193 6 I HA -0.168 3.992 4.170 -0.016 0.000 0.240 6 I C 2.639 178.711 176.117 -0.075 0.000 1.084 6 I CA 0.759 62.063 61.300 0.008 0.000 1.365 6 I CB -1.141 36.924 38.000 0.108 0.000 1.064 6 I HN 0.071 nan 8.210 nan 0.000 0.410 7 L N 0.400 121.594 121.223 -0.047 0.000 2.263 7 L HA -0.210 4.120 4.340 -0.016 0.000 0.216 7 L C 2.550 179.294 176.870 -0.210 0.000 1.111 7 L CA 1.060 55.792 54.840 -0.180 0.000 0.773 7 L CB -0.595 41.432 42.059 -0.053 0.000 0.906 7 L HN 0.301 nan 8.230 nan 0.000 0.439 8 E N 0.838 120.960 120.200 -0.129 0.000 2.028 8 E HA -0.163 4.177 4.350 -0.016 0.000 0.190 8 E C 2.117 178.636 176.600 -0.136 0.000 0.984 8 E CA 1.197 57.529 56.400 -0.114 0.000 0.800 8 E CB -0.047 29.610 29.700 -0.071 0.000 0.758 8 E HN 0.522 nan 8.360 nan 0.000 0.448 9 K N 0.662 120.984 120.400 -0.130 0.000 2.288 9 K HA 0.066 4.376 4.320 -0.016 0.000 0.201 9 K C 2.018 178.505 176.600 -0.188 0.000 1.048 9 K CA 0.770 56.985 56.287 -0.121 0.000 0.956 9 K CB 0.046 32.500 32.500 -0.077 0.000 0.746 9 K HN 0.006 nan 8.250 nan 0.000 0.461 10 A N 1.543 124.168 122.820 -0.324 0.000 1.929 10 A HA -0.068 4.242 4.320 -0.016 0.000 0.216 10 A C 2.077 179.416 177.584 -0.409 0.000 1.176 10 A CA 0.913 52.618 52.037 -0.553 0.000 0.628 10 A CB -0.549 17.693 19.000 -1.265 0.000 0.816 10 A HN 0.146 nan 8.150 nan 0.000 0.444 11 L N -0.681 120.349 121.223 -0.322 0.000 2.043 11 L HA -0.283 4.047 4.340 -0.016 0.000 0.212 11 L C 2.554 179.323 176.870 -0.167 0.000 1.075 11 L CA 1.983 56.685 54.840 -0.229 0.000 0.752 11 L CB -0.550 41.404 42.059 -0.175 0.000 0.891 11 L HN 0.543 nan 8.230 nan 0.000 0.432 12 E N 0.248 120.362 120.200 -0.142 0.000 2.187 12 E HA -0.239 4.101 4.350 -0.016 0.000 0.199 12 E C 2.088 178.641 176.600 -0.078 0.000 1.004 12 E CA 1.192 57.534 56.400 -0.095 0.000 0.813 12 E CB -0.005 29.649 29.700 -0.078 0.000 0.736 12 E HN 0.498 nan 8.360 nan 0.000 0.468 13 L N -0.696 120.472 121.223 -0.091 0.000 2.354 13 L HA 0.020 4.350 4.340 -0.016 0.000 0.212 13 L C 2.237 179.081 176.870 -0.042 0.000 1.091 13 L CA 0.388 55.200 54.840 -0.047 0.000 0.828 13 L CB 0.093 42.140 42.059 -0.020 0.000 0.973 13 L HN 0.152 nan 8.230 nan 0.000 0.461 14 V N -3.378 116.485 119.914 -0.084 0.000 3.125 14 V HA 0.201 4.311 4.120 -0.016 0.000 0.249 14 V C 1.185 177.205 176.094 -0.123 0.000 1.113 14 V CA -0.088 62.162 62.300 -0.083 0.000 1.106 14 V CB -0.066 31.699 31.823 -0.096 0.000 0.768 14 V HN 0.073 nan 8.190 nan 0.000 0.468 15 I N 2.644 123.129 120.570 -0.141 0.000 2.395 15 I HA 0.365 4.525 4.170 -0.016 0.000 0.289 15 I C -2.386 173.636 176.117 -0.158 0.000 1.023 15 I CA -1.894 59.295 61.300 -0.184 0.000 1.350 15 I CB 1.206 39.108 38.000 -0.163 0.000 1.409 15 I HN 0.091 nan 8.210 nan 0.000 0.507 16 P HA 0.077 nan 4.420 nan 0.000 0.275 16 P C -1.250 176.017 177.300 -0.054 0.000 1.227 16 P CA -0.363 62.673 63.100 -0.107 0.000 0.781 16 P CB 0.428 32.027 31.700 -0.167 0.000 0.906 17 D N 0.815 121.222 120.400 0.012 0.000 2.383 17 D HA 0.040 4.670 4.640 -0.016 0.000 0.248 17 D C 0.934 177.263 176.300 0.048 0.000 1.170 17 D CA -0.393 53.617 54.000 0.016 0.000 0.977 17 D CB 0.218 41.031 40.800 0.023 0.000 1.120 17 D HN 0.340 nan 8.370 nan 0.000 0.481 18 E N -0.320 119.904 120.200 0.039 0.000 2.114 18 E HA -0.244 4.097 4.350 -0.016 0.000 0.199 18 E C 1.726 178.375 176.600 0.081 0.000 1.008 18 E CA 1.568 58.002 56.400 0.055 0.000 0.810 18 E CB -0.024 29.699 29.700 0.037 0.000 0.739 18 E HN 0.532 nan 8.360 nan 0.000 0.456 19 E N 0.955 121.199 120.200 0.073 0.000 2.051 19 E HA -0.251 4.089 4.350 -0.016 0.000 0.192 19 E C 1.970 178.636 176.600 0.111 0.000 0.991 19 E CA 1.245 57.692 56.400 0.079 0.000 0.799 19 E CB -0.403 29.334 29.700 0.062 0.000 0.748 19 E HN 0.437 nan 8.360 nan 0.000 0.449 20 E N 1.232 121.517 120.200 0.140 0.000 2.152 20 E HA -0.105 4.235 4.350 -0.016 0.000 0.192 20 E C 2.143 178.929 176.600 0.309 0.000 0.983 20 E CA 0.865 57.390 56.400 0.208 0.000 0.818 20 E CB 0.228 30.075 29.700 0.244 0.000 0.758 20 E HN 0.064 nan 8.360 nan 0.000 0.467 21 V N 1.258 121.355 119.914 0.304 0.000 2.307 21 V HA -0.226 3.884 4.120 -0.016 0.000 0.245 21 V C 2.627 178.897 176.094 0.293 0.000 1.045 21 V CA 2.107 64.643 62.300 0.394 0.000 1.024 21 V CB -0.688 31.278 31.823 0.238 0.000 0.651 21 V HN 0.297 nan 8.190 nan 0.000 0.449 22 R N 0.682 121.292 120.500 0.184 0.000 2.083 22 R HA -0.251 4.079 4.340 -0.016 0.000 0.237 22 R C 2.430 178.802 176.300 0.120 0.000 1.137 22 R CA 2.283 58.463 56.100 0.135 0.000 0.951 22 R CB -0.353 30.002 30.300 0.092 0.000 0.851 22 R HN 0.485 nan 8.270 nan 0.000 0.434 23 K N -0.623 119.842 120.400 0.108 0.000 2.089 23 K HA -0.153 4.158 4.320 -0.016 0.000 0.210 23 K C 1.895 178.515 176.600 0.034 0.000 1.048 23 K CA 1.928 58.253 56.287 0.064 0.000 0.926 23 K CB -0.433 32.103 32.500 0.060 0.000 0.714 23 K HN 0.404 nan 8.250 nan 0.000 0.448 24 G N 0.535 109.378 108.800 0.071 0.000 2.403 24 G HA2 -0.178 3.772 3.960 -0.016 0.000 0.216 24 G HA3 -0.178 3.772 3.960 -0.016 0.000 0.216 24 G C 1.430 176.368 174.900 0.063 0.000 1.154 24 G CA 0.107 45.184 45.100 -0.039 0.000 0.784 24 G HN 0.143 nan 8.290 nan 0.000 0.538 25 R N 0.686 121.314 120.500 0.213 0.000 2.062 25 R HA 0.001 4.331 4.340 -0.016 0.000 0.231 25 R C 2.332 178.698 176.300 0.110 0.000 1.136 25 R CA 1.114 57.343 56.100 0.216 0.000 0.948 25 R CB -0.832 29.578 30.300 0.183 0.000 0.845 25 R HN 0.469 nan 8.270 nan 0.000 0.430 26 E N 0.352 120.596 120.200 0.073 0.000 2.267 26 E HA -0.130 4.210 4.350 -0.016 0.000 0.197 26 E C 1.767 178.378 176.600 0.018 0.000 0.998 26 E CA 1.066 57.491 56.400 0.041 0.000 0.830 26 E CB 0.037 29.757 29.700 0.034 0.000 0.751 26 E HN 0.337 nan 8.360 nan 0.000 0.491 27 A N 1.108 123.925 122.820 -0.005 0.000 1.878 27 A HA -0.152 4.158 4.320 -0.016 0.000 0.213 27 A C 2.034 179.606 177.584 -0.019 0.000 1.192 27 A CA 1.028 53.036 52.037 -0.049 0.000 0.619 27 A CB -0.251 18.674 19.000 -0.125 0.000 0.837 27 A HN 0.236 nan 8.150 nan 0.000 0.446 28 E N 0.039 120.252 120.200 0.021 0.000 2.110 28 E HA -0.269 4.072 4.350 -0.016 0.000 0.193 28 E C 1.829 178.494 176.600 0.108 0.000 0.988 28 E CA 1.543 58.048 56.400 0.176 0.000 0.804 28 E CB -0.114 29.770 29.700 0.307 0.000 0.745 28 E HN 0.559 nan 8.360 nan 0.000 0.458 29 E N 1.315 121.553 120.200 0.062 0.000 2.005 29 E HA -0.273 4.067 4.350 -0.016 0.000 0.198 29 E C 1.934 178.551 176.600 0.029 0.000 1.010 29 E CA 2.026 58.447 56.400 0.036 0.000 0.825 29 E CB -0.430 29.290 29.700 0.034 0.000 0.769 29 E HN 0.228 nan 8.360 nan 0.000 0.456 30 E N -0.302 119.910 120.200 0.019 0.000 2.130 30 E HA -0.178 4.162 4.350 -0.016 0.000 0.196 30 E C 1.974 178.574 176.600 0.001 0.000 0.998 30 E CA 1.179 57.583 56.400 0.006 0.000 0.806 30 E CB -0.623 29.073 29.700 -0.007 0.000 0.738 30 E HN 0.344 nan 8.360 nan 0.000 0.459 31 L N 0.627 121.856 121.223 0.009 0.000 2.083 31 L HA -0.127 4.204 4.340 -0.016 0.000 0.209 31 L C 2.142 179.005 176.870 -0.012 0.000 1.083 31 L CA 1.722 56.556 54.840 -0.009 0.000 0.752 31 L CB -0.490 41.581 42.059 0.019 0.000 0.899 31 L HN 0.056 nan 8.230 nan 0.000 0.433 32 R N -0.236 120.293 120.500 0.048 0.000 2.070 32 R HA -0.146 4.184 4.340 -0.016 0.000 0.232 32 R C 2.298 178.634 176.300 0.061 0.000 1.138 32 R CA 1.755 57.879 56.100 0.041 0.000 0.936 32 R CB -0.653 29.677 30.300 0.050 0.000 0.839 32 R HN 0.394 nan 8.270 nan 0.000 0.429 33 R N 0.404 120.930 120.500 0.043 0.000 2.097 33 R HA -0.136 4.194 4.340 -0.016 0.000 0.236 33 R C 2.443 178.762 176.300 0.031 0.000 1.135 33 R CA 1.927 58.051 56.100 0.040 0.000 0.934 33 R CB -0.415 29.899 30.300 0.023 0.000 0.846 33 R HN 0.239 nan 8.270 nan 0.000 0.431 34 R N 0.404 120.906 120.500 0.004 0.000 2.117 34 R HA -0.171 4.159 4.340 -0.016 0.000 0.243 34 R C 2.301 178.600 176.300 -0.001 0.000 1.143 34 R CA 1.435 57.530 56.100 -0.009 0.000 0.968 34 R CB -0.505 29.775 30.300 -0.033 0.000 0.863 34 R HN 0.232 nan 8.270 nan 0.000 0.444 35 L N 0.306 121.525 121.223 -0.007 0.000 2.131 35 L HA -0.121 4.209 4.340 -0.016 0.000 0.206 35 L C 1.716 178.686 176.870 0.167 0.000 1.087 35 L CA 1.046 55.910 54.840 0.040 0.000 0.767 35 L CB -0.207 41.773 42.059 -0.132 0.000 0.917 35 L HN 0.082 nan 8.230 nan 0.000 0.441 36 D N -0.423 120.087 120.400 0.184 0.000 2.183 36 D HA -0.178 4.452 4.640 -0.016 0.000 0.203 36 D C 1.980 178.325 176.300 0.075 0.000 0.969 36 D CA 0.758 54.847 54.000 0.147 0.000 0.842 36 D CB 0.065 40.940 40.800 0.126 0.000 0.957 36 D HN 0.164 nan 8.370 nan 0.000 0.484 37 E N 0.496 120.730 120.200 0.056 0.000 2.265 37 E HA -0.064 4.276 4.350 -0.016 0.000 0.196 37 E C 1.652 178.269 176.600 0.029 0.000 0.996 37 E CA 0.527 56.947 56.400 0.033 0.000 0.832 37 E CB -0.098 29.615 29.700 0.021 0.000 0.756 37 E HN 0.305 nan 8.360 nan 0.000 0.491 38 L N -1.780 119.466 121.223 0.038 0.000 2.693 38 L HA 0.340 4.670 4.340 -0.016 0.000 0.235 38 L C 1.114 178.006 176.870 0.038 0.000 1.127 38 L CA 0.117 54.975 54.840 0.031 0.000 0.914 38 L CB 0.031 42.105 42.059 0.026 0.000 1.193 38 L HN 0.196 nan 8.230 nan 0.000 0.502 39 G N 2.027 110.856 108.800 0.049 0.000 2.366 39 G HA2 -0.232 3.718 3.960 -0.016 0.000 0.299 39 G HA3 -0.232 3.718 3.960 -0.016 0.000 0.299 39 G C 0.029 174.944 174.900 0.026 0.000 1.020 39 G CA 0.226 45.347 45.100 0.035 0.000 1.026 39 G HN 0.143 nan 8.290 nan 0.000 0.512 40 V N -0.598 119.359 119.914 0.072 0.000 2.567 40 V HA 0.441 4.551 4.120 -0.016 0.000 0.289 40 V C 0.765 176.862 176.094 0.004 0.000 1.049 40 V CA -0.697 61.627 62.300 0.040 0.000 0.969 40 V CB 1.942 33.813 31.823 0.079 0.000 0.995 40 V HN 0.504 nan 8.190 nan 0.000 0.471 41 E N 3.414 123.533 120.200 -0.136 0.000 2.052 41 E HA 0.376 4.716 4.350 -0.016 0.000 0.283 41 E C -1.292 175.216 176.600 -0.153 0.000 1.071 41 E CA -0.377 55.891 56.400 -0.220 0.000 0.851 41 E CB 0.386 29.942 29.700 -0.241 0.000 1.066 41 E HN 0.675 nan 8.360 nan 0.000 0.396 42 Y N 1.217 121.475 120.300 -0.070 0.000 2.634 42 Y HA 0.728 5.268 4.550 -0.017 0.000 0.340 42 Y C -1.377 174.565 175.900 0.071 0.000 1.058 42 Y CA -1.529 56.565 58.100 -0.010 0.000 1.081 42 Y CB 1.301 39.786 38.460 0.042 0.000 1.295 42 Y HN 0.079 nan 8.280 nan 0.000 0.487 43 V N 2.966 123.124 119.914 0.406 0.000 2.610 43 V HA 0.411 4.521 4.120 -0.016 0.000 0.288 43 V C -1.757 174.548 176.094 0.352 0.000 1.055 43 V CA -0.849 61.648 62.300 0.328 0.000 0.902 43 V CB 0.377 32.264 31.823 0.107 0.000 1.030 43 V HN 0.664 nan 8.190 nan 0.000 0.448 44 F N 6.477 126.489 119.950 0.103 0.000 2.578 44 F HA 0.519 5.036 4.527 -0.017 0.000 0.376 44 F C 0.764 176.414 175.800 -0.249 0.000 1.085 44 F CA 0.736 58.743 58.000 0.013 0.000 1.260 44 F CB 1.131 40.190 39.000 0.098 0.000 1.095 44 F HN 0.554 nan 8.300 nan 0.000 0.573 45 V N -0.199 119.612 119.914 -0.172 0.000 3.084 45 V HA 1.047 5.157 4.120 -0.016 0.000 0.311 45 V C 0.141 176.146 176.094 -0.148 0.000 1.311 45 V CA -0.571 61.401 62.300 -0.547 0.000 1.062 45 V CB 1.053 32.484 31.823 -0.653 0.000 1.113 45 V HN 1.428 nan 8.190 nan 0.000 0.468 46 G N 0.619 109.389 108.800 -0.051 0.000 2.782 46 G HA2 -0.068 3.882 3.960 -0.016 0.000 0.228 46 G HA3 -0.068 3.882 3.960 -0.016 0.000 0.228 46 G C 0.737 175.768 174.900 0.219 0.000 1.372 46 G CA 0.627 45.790 45.100 0.105 0.000 0.862 46 G HN 2.455 nan 8.290 nan 0.000 0.547 47 S N -1.492 114.367 115.700 0.265 0.000 2.442 47 S HA -0.158 4.302 4.470 -0.016 0.000 0.236 47 S C 1.916 176.769 174.600 0.421 0.000 1.007 47 S CA 2.177 60.583 58.200 0.343 0.000 0.965 47 S CB -0.265 63.170 63.200 0.392 0.000 0.773 47 S HN 1.403 nan 8.310 nan 0.000 0.504 48 Y N 2.486 122.925 120.300 0.230 0.000 2.220 48 Y HA 0.263 4.803 4.550 -0.016 0.000 0.291 48 Y C 2.530 178.592 175.900 0.270 0.000 1.129 48 Y CA 0.525 58.723 58.100 0.163 0.000 1.161 48 Y CB -0.889 37.486 38.460 -0.141 0.000 0.997 48 Y HN 0.297 nan 8.280 nan 0.000 0.522 49 A N 0.591 123.504 122.820 0.155 0.000 2.019 49 A HA -0.120 4.190 4.320 -0.016 0.000 0.219 49 A C 1.937 179.608 177.584 0.144 0.000 1.164 49 A CA 1.573 53.693 52.037 0.138 0.000 0.644 49 A CB -0.405 18.703 19.000 0.180 0.000 0.805 49 A HN 0.545 nan 8.150 nan 0.000 0.449 50 R N -0.803 119.812 120.500 0.191 0.000 2.546 50 R HA 0.146 4.476 4.340 -0.016 0.000 0.320 50 R C -0.391 175.987 176.300 0.129 0.000 1.021 50 R CA -0.023 56.177 56.100 0.166 0.000 1.088 50 R CB 0.151 30.573 30.300 0.204 0.000 1.278 50 R HN 0.449 nan 8.270 nan 0.000 0.557 51 N N 1.251 120.045 118.700 0.157 0.000 2.721 51 N HA -0.156 4.575 4.740 -0.016 0.000 0.249 51 N C 0.188 175.720 175.510 0.037 0.000 1.072 51 N CA 1.838 54.957 53.050 0.116 0.000 0.710 51 N CB -1.232 37.246 38.487 -0.015 0.000 0.993 51 N HN 0.462 nan 8.380 nan 0.000 0.547 52 T N -4.110 110.552 114.554 0.180 0.000 3.215 52 T HA 0.272 4.612 4.350 -0.016 0.000 0.271 52 T C 0.257 175.078 174.700 0.203 0.000 1.012 52 T CA -0.783 61.396 62.100 0.131 0.000 0.899 52 T CB -0.497 68.476 68.868 0.175 0.000 1.089 52 T HN 0.404 nan 8.240 nan 0.000 0.552 53 W N 1.436 122.799 121.300 0.105 0.000 2.315 53 W HA 0.713 5.364 4.660 -0.015 0.000 0.316 53 W C -0.728 175.844 176.519 0.089 0.000 1.211 53 W CA -2.129 55.292 57.345 0.127 0.000 1.201 53 W CB 0.448 30.014 29.460 0.176 0.000 1.184 53 W HN -0.036 nan 8.180 nan 0.000 0.544 54 L N 5.231 126.587 121.223 0.222 0.000 2.410 54 L HA 0.155 4.485 4.340 -0.016 0.000 0.273 54 L C 0.914 177.875 176.870 0.152 0.000 1.152 54 L CA -0.434 54.450 54.840 0.074 0.000 0.855 54 L CB 0.249 42.338 42.059 0.050 0.000 1.129 54 L HN 0.652 nan 8.230 nan 0.000 0.463 55 K N 4.299 124.708 120.400 0.014 0.000 2.477 55 K HA 0.146 4.456 4.320 -0.016 0.000 0.275 55 K C 0.968 177.666 176.600 0.165 0.000 1.054 55 K CA 1.117 57.450 56.287 0.078 0.000 1.135 55 K CB -0.311 32.195 32.500 0.009 0.000 0.854 55 K HN 0.943 nan 8.250 nan 0.000 0.484 56 G N 2.478 111.425 108.800 0.244 0.000 2.194 56 G HA2 -0.228 3.722 3.960 -0.016 0.000 0.236 56 G HA3 -0.228 3.722 3.960 -0.016 0.000 0.236 56 G C 0.367 175.394 174.900 0.212 0.000 0.987 56 G CA 0.228 45.445 45.100 0.195 0.000 0.635 56 G HN 0.567 nan 8.290 nan 0.000 0.520 57 S N 0.183 116.065 115.700 0.304 0.000 2.562 57 S HA 0.437 4.897 4.470 -0.016 0.000 0.246 57 S C 0.353 175.064 174.600 0.186 0.000 1.056 57 S CA -0.339 58.017 58.200 0.260 0.000 1.042 57 S CB 0.346 63.725 63.200 0.299 0.000 0.822 57 S HN 0.657 nan 8.310 nan 0.000 0.465 58 L N 3.354 124.626 121.223 0.081 0.000 2.559 58 L HA 0.296 4.626 4.340 -0.016 0.000 0.274 58 L C 0.122 176.861 176.870 -0.218 0.000 1.205 58 L CA 1.088 55.751 54.840 -0.295 0.000 0.907 58 L CB 0.065 42.001 42.059 -0.206 0.000 1.153 58 L HN 0.305 nan 8.230 nan 0.000 0.490 59 E N 5.081 125.096 120.200 -0.308 0.000 2.481 59 E HA 0.294 4.634 4.350 -0.016 0.000 0.301 59 E C -1.664 174.796 176.600 -0.234 0.000 0.948 59 E CA -0.565 55.722 56.400 -0.187 0.000 0.804 59 E CB 0.969 30.659 29.700 -0.018 0.000 1.265 59 E HN 0.625 nan 8.360 nan 0.000 0.406 60 I N 3.395 123.781 120.570 -0.307 0.000 2.336 60 I HA 0.282 4.442 4.170 -0.016 0.000 0.292 60 I C -0.706 175.278 176.117 -0.221 0.000 0.991 60 I CA -0.522 60.584 61.300 -0.322 0.000 1.227 60 I CB 1.334 39.026 38.000 -0.512 0.000 1.366 60 I HN 0.441 nan 8.210 nan 0.000 0.466 61 D N 5.672 125.994 120.400 -0.130 0.000 2.256 61 D HA 0.426 5.056 4.640 -0.016 0.000 0.240 61 D C -0.880 175.316 176.300 -0.174 0.000 1.062 61 D CA -0.083 53.875 54.000 -0.070 0.000 0.832 61 D CB 2.084 42.922 40.800 0.065 0.000 1.135 61 D HN 0.061 nan 8.370 nan 0.000 0.484 62 V N 3.568 123.373 119.914 -0.182 0.000 2.376 62 V HA 0.357 4.467 4.120 -0.016 0.000 0.287 62 V C -0.842 175.289 176.094 0.061 0.000 1.015 62 V CA -0.805 61.343 62.300 -0.253 0.000 0.834 62 V CB 0.592 32.091 31.823 -0.541 0.000 1.001 62 V HN 0.414 nan 8.190 nan 0.000 0.428 63 F N 4.895 124.777 119.950 -0.113 0.000 2.405 63 F HA 0.547 5.065 4.527 -0.016 0.000 0.355 63 F C 0.292 176.071 175.800 -0.035 0.000 1.121 63 F CA -0.966 56.998 58.000 -0.060 0.000 1.112 63 F CB 1.407 40.376 39.000 -0.051 0.000 1.126 63 F HN 0.251 nan 8.300 nan 0.000 0.481 64 L N 5.303 126.525 121.223 -0.001 0.000 2.290 64 L HA 0.255 4.585 4.340 -0.016 0.000 0.284 64 L C -0.618 176.099 176.870 -0.255 0.000 1.078 64 L CA -0.796 53.962 54.840 -0.137 0.000 0.815 64 L CB 0.605 42.553 42.059 -0.184 0.000 1.162 64 L HN 0.313 nan 8.230 nan 0.000 0.435 65 L N 4.481 125.504 121.223 -0.333 0.000 2.265 65 L HA 0.410 4.740 4.340 -0.016 0.000 0.288 65 L C -0.371 176.139 176.870 -0.600 0.000 1.058 65 L CA 0.541 55.197 54.840 -0.308 0.000 0.809 65 L CB 0.493 42.444 42.059 -0.180 0.000 1.179 65 L HN 0.225 nan 8.230 nan 0.000 0.429 66 F N 4.208 123.994 119.950 -0.273 0.000 2.522 66 F HA 0.574 5.091 4.527 -0.017 0.000 0.324 66 F C -1.885 173.630 175.800 -0.476 0.000 1.077 66 F CA -2.447 55.245 58.000 -0.513 0.000 0.944 66 F CB 1.211 39.839 39.000 -0.620 0.000 1.175 66 F HN 0.362 nan 8.300 nan 0.000 0.468 67 P HA 0.046 nan 4.420 nan 0.000 0.267 67 P C 0.489 177.860 177.300 0.119 0.000 1.200 67 P CA 0.231 63.221 63.100 -0.184 0.000 0.772 67 P CB 0.630 32.189 31.700 -0.235 0.000 0.855 68 E N 1.069 121.421 120.200 0.253 0.000 2.171 68 E HA -0.261 4.079 4.350 -0.016 0.000 0.197 68 E C 1.153 177.993 176.600 0.401 0.000 0.997 68 E CA 1.472 58.104 56.400 0.386 0.000 0.810 68 E CB 0.037 29.852 29.700 0.193 0.000 0.738 68 E HN 0.514 nan 8.360 nan 0.000 0.467 69 E N -0.314 120.091 120.200 0.343 0.000 2.208 69 E HA -0.053 4.287 4.350 -0.016 0.000 0.193 69 E C 0.067 176.910 176.600 0.404 0.000 0.988 69 E CA 0.184 56.775 56.400 0.319 0.000 0.828 69 E CB -0.080 29.770 29.700 0.251 0.000 0.763 69 E HN 0.070 nan 8.360 nan 0.000 0.478 70 F N 1.588 121.625 119.950 0.145 0.000 2.650 70 F HA -0.055 4.462 4.527 -0.016 0.000 0.355 70 F C 1.335 177.186 175.800 0.085 0.000 1.163 70 F CA -0.484 57.539 58.000 0.039 0.000 1.374 70 F CB 0.078 39.015 39.000 -0.106 0.000 1.065 70 F HN -0.172 nan 8.300 nan 0.000 0.616 71 S N 2.512 118.274 115.700 0.103 0.000 2.632 71 S HA 0.251 4.711 4.470 -0.016 0.000 0.271 71 S C 1.152 175.784 174.600 0.052 0.000 1.260 71 S CA -0.593 57.655 58.200 0.079 0.000 1.010 71 S CB 1.466 64.660 63.200 -0.011 0.000 0.965 71 S HN 0.769 nan 8.310 nan 0.000 0.534 72 K N 1.187 121.633 120.400 0.077 0.000 2.034 72 K HA -0.269 4.041 4.320 -0.016 0.000 0.214 72 K C 1.406 177.964 176.600 -0.070 0.000 1.051 72 K CA 2.363 58.660 56.287 0.016 0.000 0.931 72 K CB -0.601 31.915 32.500 0.028 0.000 0.715 72 K HN 0.723 nan 8.250 nan 0.000 0.446 73 E N 1.027 121.198 120.200 -0.050 0.000 2.085 73 E HA -0.179 4.161 4.350 -0.016 0.000 0.194 73 E C 2.090 178.619 176.600 -0.119 0.000 0.994 73 E CA 1.259 57.619 56.400 -0.066 0.000 0.801 73 E CB -0.273 29.400 29.700 -0.045 0.000 0.743 73 E HN 0.357 nan 8.360 nan 0.000 0.453 74 E N 0.245 120.359 120.200 -0.144 0.000 2.070 74 E HA -0.179 4.161 4.350 -0.016 0.000 0.197 74 E C 1.990 178.401 176.600 -0.315 0.000 1.004 74 E CA 0.892 57.169 56.400 -0.204 0.000 0.805 74 E CB -0.222 29.337 29.700 -0.236 0.000 0.744 74 E HN 0.177 nan 8.360 nan 0.000 0.451 75 L N 0.798 121.768 121.223 -0.423 0.000 2.012 75 L HA -0.223 4.107 4.340 -0.016 0.000 0.210 75 L C 2.539 179.162 176.870 -0.412 0.000 1.073 75 L CA 2.041 56.453 54.840 -0.714 0.000 0.748 75 L CB -0.847 40.837 42.059 -0.626 0.000 0.891 75 L HN 0.155 nan 8.230 nan 0.000 0.431 76 R N -0.149 120.207 120.500 -0.239 0.000 2.066 76 R HA -0.121 4.209 4.340 -0.016 0.000 0.232 76 R C 1.946 178.178 176.300 -0.113 0.000 1.131 76 R CA 1.475 57.493 56.100 -0.137 0.000 0.955 76 R CB -1.008 29.244 30.300 -0.080 0.000 0.851 76 R HN 0.356 nan 8.270 nan 0.000 0.432 77 E N 0.301 120.432 120.200 -0.116 0.000 2.038 77 E HA -0.108 4.232 4.350 -0.016 0.000 0.195 77 E C 2.267 178.824 176.600 -0.071 0.000 1.000 77 E CA 1.084 57.434 56.400 -0.083 0.000 0.803 77 E CB -0.100 29.553 29.700 -0.079 0.000 0.750 77 E HN 0.193 nan 8.360 nan 0.000 0.448 78 R N 0.122 120.567 120.500 -0.092 0.000 2.115 78 R HA -0.060 4.270 4.340 -0.016 0.000 0.230 78 R C 2.367 178.710 176.300 0.072 0.000 1.111 78 R CA 1.159 57.261 56.100 0.004 0.000 0.976 78 R CB -0.695 29.630 30.300 0.041 0.000 0.870 78 R HN 0.281 nan 8.270 nan 0.000 0.445 79 G N 1.081 109.893 108.800 0.020 0.000 2.422 79 G HA2 -0.235 3.715 3.960 -0.016 0.000 0.218 79 G HA3 -0.235 3.715 3.960 -0.016 0.000 0.218 79 G C 1.407 176.304 174.900 -0.005 0.000 1.146 79 G CA 0.297 45.442 45.100 0.076 0.000 0.769 79 G HN 0.229 nan 8.290 nan 0.000 0.547 80 L N 0.596 121.791 121.223 -0.046 0.000 2.027 80 L HA 0.098 4.429 4.340 -0.016 0.000 0.206 80 L C 2.569 179.368 176.870 -0.118 0.000 1.074 80 L CA 2.154 56.942 54.840 -0.086 0.000 0.745 80 L CB -0.754 41.261 42.059 -0.074 0.000 0.898 80 L HN 0.197 nan 8.230 nan 0.000 0.433 81 E N -0.048 120.107 120.200 -0.075 0.000 2.023 81 E HA -0.225 4.115 4.350 -0.016 0.000 0.196 81 E C 2.152 178.704 176.600 -0.079 0.000 1.003 81 E CA 2.198 58.553 56.400 -0.075 0.000 0.809 81 E CB -0.377 29.306 29.700 -0.027 0.000 0.755 81 E HN 0.563 nan 8.360 nan 0.000 0.449 82 I N -0.127 120.425 120.570 -0.029 0.000 2.091 82 I HA -0.275 3.885 4.170 -0.016 0.000 0.239 82 I C 2.410 178.478 176.117 -0.082 0.000 1.061 82 I CA 1.466 62.749 61.300 -0.029 0.000 1.317 82 I CB -0.832 37.182 38.000 0.023 0.000 1.031 82 I HN 0.259 nan 8.210 nan 0.000 0.401 83 G N 0.775 109.518 108.800 -0.096 0.000 2.469 83 G HA2 -0.322 3.628 3.960 -0.016 0.000 0.219 83 G HA3 -0.322 3.628 3.960 -0.016 0.000 0.219 83 G C 1.707 176.481 174.900 -0.210 0.000 1.150 83 G CA 1.053 46.074 45.100 -0.131 0.000 0.763 83 G HN 0.345 nan 8.290 nan 0.000 0.561 84 K N 0.653 120.867 120.400 -0.310 0.000 2.009 84 K HA -0.023 4.288 4.320 -0.016 0.000 0.210 84 K C 2.824 179.266 176.600 -0.265 0.000 1.049 84 K CA 1.440 57.434 56.287 -0.489 0.000 0.929 84 K CB -0.426 31.778 32.500 -0.494 0.000 0.714 84 K HN 0.193 nan 8.250 nan 0.000 0.440 85 A N 0.745 123.465 122.820 -0.168 0.000 1.940 85 A HA -0.129 4.181 4.320 -0.016 0.000 0.219 85 A C 2.169 179.704 177.584 -0.081 0.000 1.176 85 A CA 1.798 53.775 52.037 -0.100 0.000 0.631 85 A CB -0.557 18.402 19.000 -0.067 0.000 0.814 85 A HN 0.295 nan 8.150 nan 0.000 0.446 86 V N -0.428 119.430 119.914 -0.093 0.000 3.235 86 V HA 0.239 4.350 4.120 -0.016 0.000 0.259 86 V C 0.541 176.586 176.094 -0.082 0.000 1.133 86 V CA 0.298 62.548 62.300 -0.083 0.000 1.128 86 V CB -0.237 31.527 31.823 -0.099 0.000 0.757 86 V HN 0.409 nan 8.190 nan 0.000 0.469 87 L N 0.759 121.931 121.223 -0.085 0.000 2.292 87 L HA 0.374 4.704 4.340 -0.016 0.000 0.284 87 L C 1.076 177.939 176.870 -0.013 0.000 1.065 87 L CA -0.512 54.294 54.840 -0.057 0.000 0.806 87 L CB 1.237 43.269 42.059 -0.044 0.000 1.175 87 L HN 0.142 nan 8.230 nan 0.000 0.431 88 D N 0.873 121.265 120.400 -0.013 0.000 2.120 88 D HA -0.111 4.519 4.640 -0.016 0.000 0.191 88 D C 0.252 176.582 176.300 0.050 0.000 0.994 88 D CA 1.543 55.547 54.000 0.007 0.000 0.838 88 D CB 0.140 40.935 40.800 -0.008 0.000 0.976 88 D HN 0.460 nan 8.370 nan 0.000 0.447 89 S N -1.231 114.499 115.700 0.050 0.000 2.537 89 S HA 0.588 5.048 4.470 -0.016 0.000 0.301 89 S C -0.618 174.065 174.600 0.138 0.000 1.092 89 S CA -0.963 57.282 58.200 0.076 0.000 1.048 89 S CB 1.530 64.739 63.200 0.015 0.000 1.053 89 S HN 0.365 nan 8.310 nan 0.000 0.501 90 Y N -0.327 119.954 120.300 -0.031 0.000 2.944 90 Y HA 0.843 5.383 4.550 -0.017 0.000 0.312 90 Y C -0.801 175.092 175.900 -0.012 0.000 1.417 90 Y CA -1.057 57.022 58.100 -0.034 0.000 1.105 90 Y CB 1.295 39.728 38.460 -0.046 0.000 1.364 90 Y HN 0.651 nan 8.280 nan 0.000 0.540 91 E N 1.413 121.643 120.200 0.051 0.000 3.575 91 E HA 0.191 4.531 4.350 -0.016 0.000 0.390 91 E C -1.863 174.736 176.600 -0.001 0.000 1.009 91 E CA -0.305 56.042 56.400 -0.089 0.000 0.750 91 E CB 0.661 30.326 29.700 -0.058 0.000 1.339 91 E HN 0.783 nan 8.360 nan 0.000 0.475 92 I N 3.147 123.720 120.570 0.005 0.000 2.845 92 I HA -0.016 4.144 4.170 -0.016 0.000 0.296 92 I C 0.762 176.684 176.117 -0.325 0.000 1.216 92 I CA 0.832 62.029 61.300 -0.171 0.000 1.438 92 I CB 0.206 38.124 38.000 -0.136 0.000 1.342 92 I HN 0.433 nan 8.210 nan 0.000 0.577 93 R N 4.560 124.628 120.500 -0.720 0.000 2.960 93 R HA 0.675 5.005 4.340 -0.016 0.000 0.249 93 R C -1.680 174.045 176.300 -0.958 0.000 1.192 93 R CA -0.568 55.103 56.100 -0.716 0.000 1.035 93 R CB 1.418 31.090 30.300 -1.047 0.000 1.234 93 R HN 0.363 nan 8.270 nan 0.000 0.493 94 Y N -0.963 119.193 120.300 -0.240 0.000 2.588 94 Y HA 0.795 5.335 4.550 -0.017 0.000 0.343 94 Y C 0.077 176.093 175.900 0.193 0.000 1.065 94 Y CA -0.218 57.893 58.100 0.018 0.000 1.038 94 Y CB 2.193 40.657 38.460 0.008 0.000 1.297 94 Y HN 0.743 nan 8.280 nan 0.000 0.467 95 A N 0.351 123.380 122.820 0.348 0.000 5.463 95 A HA 0.273 4.583 4.320 -0.016 0.000 0.118 95 A C 1.010 178.660 177.584 0.110 0.000 1.089 95 A CA 0.111 52.281 52.037 0.222 0.000 1.812 95 A CB -0.298 18.831 19.000 0.214 0.000 2.637 95 A HN 0.705 nan 8.150 nan 0.000 1.194 96 E N -0.439 119.770 120.200 0.015 0.000 2.147 96 E HA -0.198 4.142 4.350 -0.016 0.000 0.199 96 E C 0.007 176.349 176.600 -0.431 0.000 1.005 96 E CA 1.684 57.965 56.400 -0.198 0.000 0.810 96 E CB -0.106 29.473 29.700 -0.202 0.000 0.736 96 E HN 0.549 nan 8.360 nan 0.000 0.460 97 H N -1.744 117.409 119.070 0.138 0.000 2.985 97 H HA 0.303 4.849 4.556 -0.016 0.000 0.360 97 H C -2.432 172.978 175.328 0.137 0.000 1.221 97 H CA -1.991 54.133 56.048 0.126 0.000 1.121 97 H CB 1.414 31.225 29.762 0.082 0.000 1.854 97 H HN 0.049 nan 8.280 nan 0.000 0.551 98 P HA 0.155 nan 4.420 nan 0.000 0.274 98 P C -1.050 176.241 177.300 -0.016 0.000 1.231 98 P CA 0.119 63.130 63.100 -0.147 0.000 0.790 98 P CB 1.090 32.642 31.700 -0.247 0.000 0.951 99 Y N -1.297 118.845 120.300 -0.264 0.000 2.705 99 Y HA 0.653 5.193 4.550 -0.016 0.000 0.332 99 Y C -1.689 174.127 175.900 -0.141 0.000 1.221 99 Y CA -1.405 56.594 58.100 -0.168 0.000 1.059 99 Y CB 0.404 38.784 38.460 -0.133 0.000 1.298 99 Y HN 0.093 nan 8.280 nan 0.000 0.459 100 V N 1.637 121.599 119.914 0.080 0.000 2.513 100 V HA 0.449 4.559 4.120 -0.016 0.000 0.299 100 V C -1.142 175.048 176.094 0.160 0.000 1.035 100 V CA -0.406 61.904 62.300 0.016 0.000 0.889 100 V CB 1.159 32.980 31.823 -0.004 0.000 0.988 100 V HN 0.956 nan 8.190 nan 0.000 0.440 101 H N 1.921 120.994 119.070 0.005 0.000 2.637 101 H HA 0.845 5.391 4.556 -0.017 0.000 0.363 101 H C -0.031 175.322 175.328 0.041 0.000 1.131 101 H CA 0.475 56.560 56.048 0.061 0.000 1.183 101 H CB 2.073 31.865 29.762 0.050 0.000 1.637 101 H HN 0.903 nan 8.280 nan 0.000 0.531 102 G N 1.373 109.862 108.800 -0.519 0.000 2.578 102 G HA2 0.453 4.403 3.960 -0.016 0.000 0.302 102 G HA3 0.453 4.403 3.960 -0.016 0.000 0.302 102 G C -1.882 172.844 174.900 -0.289 0.000 1.243 102 G CA -0.238 44.718 45.100 -0.241 0.000 0.843 102 G HN 0.625 nan 8.290 nan 0.000 0.486 103 V N -0.070 119.759 119.914 -0.141 0.000 2.686 103 V HA 0.649 4.759 4.120 -0.016 0.000 0.306 103 V C -0.659 175.379 176.094 -0.094 0.000 1.065 103 V CA -0.635 61.593 62.300 -0.120 0.000 0.894 103 V CB 1.620 33.403 31.823 -0.066 0.000 1.004 103 V HN 0.682 nan 8.190 nan 0.000 0.424 104 V N 4.176 124.025 119.914 -0.109 0.000 2.487 104 V HA 0.485 4.595 4.120 -0.016 0.000 0.298 104 V C 0.367 176.417 176.094 -0.073 0.000 1.028 104 V CA -1.120 61.128 62.300 -0.087 0.000 0.860 104 V CB 1.577 33.337 31.823 -0.104 0.000 0.991 104 V HN 0.928 nan 8.190 nan 0.000 0.427 105 K N 3.542 123.913 120.400 -0.047 0.000 3.078 105 K HA -0.259 4.051 4.320 -0.016 0.000 0.261 105 K C 1.071 177.650 176.600 -0.035 0.000 0.947 105 K CA 0.727 56.993 56.287 -0.034 0.000 0.702 105 K CB -1.335 31.147 32.500 -0.029 0.000 1.318 105 K HN 1.612 nan 8.250 nan 0.000 0.473 106 G N -1.243 107.535 108.800 -0.036 0.000 2.143 106 G HA2 -0.285 3.665 3.960 -0.016 0.000 0.249 106 G HA3 -0.285 3.665 3.960 -0.016 0.000 0.249 106 G C 0.002 174.875 174.900 -0.046 0.000 0.981 106 G CA 0.183 45.265 45.100 -0.030 0.000 0.665 106 G HN 0.946 nan 8.290 nan 0.000 0.528 107 V N -2.930 116.935 119.914 -0.081 0.000 2.735 107 V HA 0.840 4.950 4.120 -0.016 0.000 0.310 107 V C 0.005 176.013 176.094 -0.142 0.000 1.061 107 V CA -1.505 60.727 62.300 -0.113 0.000 0.913 107 V CB 2.055 33.774 31.823 -0.173 0.000 1.005 107 V HN 0.163 nan 8.190 nan 0.000 0.428 108 E N 2.733 122.861 120.200 -0.122 0.000 2.415 108 E HA 0.361 4.701 4.350 -0.016 0.000 0.263 108 E C -0.551 175.905 176.600 -0.239 0.000 0.995 108 E CA 0.212 56.528 56.400 -0.139 0.000 0.915 108 E CB 1.465 31.176 29.700 0.019 0.000 0.951 108 E HN 0.648 nan 8.360 nan 0.000 0.449 109 V N 3.504 123.187 119.914 -0.386 0.000 2.709 109 V HA 0.222 4.333 4.120 -0.016 0.000 0.308 109 V C -0.512 175.381 176.094 -0.335 0.000 1.062 109 V CA -0.899 61.203 62.300 -0.331 0.000 0.901 109 V CB 2.447 34.094 31.823 -0.294 0.000 1.003 109 V HN 0.519 nan 8.190 nan 0.000 0.425 110 D N 2.686 122.998 120.400 -0.147 0.000 2.408 110 D HA 0.481 5.111 4.640 -0.016 0.000 0.243 110 D C -0.859 175.402 176.300 -0.066 0.000 1.075 110 D CA -0.108 53.903 54.000 0.018 0.000 0.832 110 D CB 2.463 43.313 40.800 0.084 0.000 1.162 110 D HN 0.238 nan 8.370 nan 0.000 0.515 111 V N 3.341 123.244 119.914 -0.018 0.000 2.284 111 V HA 0.224 4.335 4.120 -0.016 0.000 0.274 111 V C 0.206 176.240 176.094 -0.100 0.000 1.023 111 V CA -0.661 61.584 62.300 -0.092 0.000 0.808 111 V CB 1.380 33.150 31.823 -0.089 0.000 1.035 111 V HN 0.251 nan 8.190 nan 0.000 0.445 112 V N 7.473 127.193 119.914 -0.322 0.000 2.532 112 V HA 0.549 4.659 4.120 -0.016 0.000 0.295 112 V C -2.415 173.396 176.094 -0.470 0.000 1.041 112 V CA -2.028 59.945 62.300 -0.545 0.000 0.926 112 V CB 2.158 33.202 31.823 -1.299 0.000 0.992 112 V HN 0.643 nan 8.190 nan 0.000 0.457 113 P HA 0.713 nan 4.420 nan 0.000 0.296 113 P C -1.249 176.012 177.300 -0.066 0.000 1.310 113 P CA -0.445 62.638 63.100 -0.028 0.000 0.900 113 P CB 1.388 33.117 31.700 0.048 0.000 1.111 114 C N 0.140 119.489 119.300 0.082 0.000 3.306 114 C HA 0.548 4.998 4.460 -0.016 0.000 0.335 114 C C -1.475 173.579 174.990 0.107 0.000 1.382 114 C CA -0.959 58.132 59.018 0.122 0.000 1.254 114 C CB 0.041 27.930 27.740 0.247 0.000 1.555 114 C HN 0.432 nan 8.230 nan 0.000 0.463 115 Y N 1.582 121.970 120.300 0.147 0.000 2.365 115 Y HA 0.430 4.970 4.550 -0.017 0.000 0.340 115 Y C 1.002 176.955 175.900 0.088 0.000 1.016 115 Y CA 0.275 58.446 58.100 0.119 0.000 1.196 115 Y CB 0.698 39.222 38.460 0.107 0.000 1.167 115 Y HN 0.719 nan 8.280 nan 0.000 0.509 116 K N 5.341 125.823 120.400 0.137 0.000 2.378 116 K HA 0.394 4.704 4.320 -0.016 0.000 0.288 116 K C -1.355 175.313 176.600 0.113 0.000 1.057 116 K CA 0.153 56.474 56.287 0.056 0.000 0.971 116 K CB -0.066 32.414 32.500 -0.034 0.000 0.975 116 K HN 0.728 nan 8.250 nan 0.000 0.475 117 L N 2.690 123.986 121.223 0.121 0.000 2.223 117 L HA 0.596 4.926 4.340 -0.016 0.000 0.243 117 L C -1.000 176.006 176.870 0.226 0.000 1.105 117 L CA -1.202 53.762 54.840 0.207 0.000 0.943 117 L CB 1.722 43.981 42.059 0.333 0.000 1.542 117 L HN 0.473 nan 8.230 nan 0.000 0.437 118 K N 0.643 121.238 120.400 0.324 0.000 2.535 118 K HA 0.463 4.774 4.320 -0.016 0.000 0.251 118 K C -1.815 174.988 176.600 0.337 0.000 0.942 118 K CA -0.339 56.159 56.287 0.352 0.000 0.798 118 K CB 1.430 34.034 32.500 0.173 0.000 1.267 118 K HN 0.537 nan 8.250 nan 0.000 0.434 119 E N 2.036 122.476 120.200 0.400 0.000 7.510 119 E HA -0.107 4.233 4.350 -0.016 0.000 0.317 119 E C -2.437 173.962 176.600 -0.336 0.000 0.733 119 E CA 0.012 56.440 56.400 0.045 0.000 1.377 119 E CB -0.598 29.129 29.700 0.044 0.000 0.921 119 E HN 0.591 nan 8.360 nan 0.000 0.263 120 P HA -0.262 nan 4.420 nan 0.000 0.222 120 P C 0.694 177.755 177.300 -0.399 0.000 1.154 120 P CA 1.841 64.483 63.100 -0.764 0.000 0.874 120 P CB 0.229 31.672 31.700 -0.428 0.000 0.787 121 K N -0.982 119.287 120.400 -0.218 0.000 2.202 121 K HA 0.020 4.331 4.320 -0.016 0.000 0.238 121 K C 1.019 177.560 176.600 -0.098 0.000 1.070 121 K CA -0.059 56.154 56.287 -0.123 0.000 0.859 121 K CB -0.557 31.900 32.500 -0.071 0.000 1.140 121 K HN 0.035 nan 8.250 nan 0.000 0.515 122 N N -1.231 117.433 118.700 -0.061 0.000 2.951 122 N HA -0.248 4.482 4.740 -0.016 0.000 0.218 122 N C 0.271 175.746 175.510 -0.059 0.000 0.858 122 N CA 1.009 54.032 53.050 -0.045 0.000 1.050 122 N CB -1.321 37.159 38.487 -0.010 0.000 1.012 122 N HN 0.648 nan 8.380 nan 0.000 0.611 123 I N 1.879 122.412 120.570 -0.062 0.000 2.826 123 I HA -0.172 3.988 4.170 -0.016 0.000 0.295 123 I C 1.459 177.549 176.117 -0.046 0.000 1.213 123 I CA 1.147 62.425 61.300 -0.037 0.000 1.436 123 I CB 0.530 38.491 38.000 -0.065 0.000 1.348 123 I HN 0.111 nan 8.210 nan 0.000 0.570 124 K N 3.117 123.489 120.400 -0.046 0.000 2.350 124 K HA 0.230 4.541 4.320 -0.016 0.000 0.196 124 K C -0.162 176.472 176.600 0.057 0.000 1.084 124 K CA 0.219 56.477 56.287 -0.049 0.000 0.967 124 K CB 0.507 32.887 32.500 -0.200 0.000 0.950 124 K HN 0.539 nan 8.250 nan 0.000 0.512 125 S N -0.697 115.075 115.700 0.120 0.000 2.546 125 S HA 0.373 4.833 4.470 -0.016 0.000 0.274 125 S C 0.200 174.886 174.600 0.142 0.000 1.121 125 S CA -0.542 57.766 58.200 0.181 0.000 0.887 125 S CB 1.847 65.278 63.200 0.384 0.000 1.094 125 S HN 0.206 nan 8.310 nan 0.000 0.474 126 A N 1.516 124.395 122.820 0.098 0.000 2.054 126 A HA -0.155 4.155 4.320 -0.016 0.000 0.223 126 A C 1.975 179.620 177.584 0.102 0.000 1.169 126 A CA 2.412 54.488 52.037 0.064 0.000 0.655 126 A CB -1.191 17.836 19.000 0.046 0.000 0.812 126 A HN 1.230 nan 8.150 nan 0.000 0.462 127 V N -2.509 117.519 119.914 0.190 0.000 2.759 127 V HA -0.144 3.966 4.120 -0.016 0.000 0.256 127 V C 1.442 177.749 176.094 0.355 0.000 1.080 127 V CA 1.977 64.462 62.300 0.309 0.000 1.101 127 V CB -0.694 31.287 31.823 0.263 0.000 0.698 127 V HN 0.408 nan 8.190 nan 0.000 0.477 128 D N 0.610 121.163 120.400 0.255 0.000 2.249 128 D HA -0.044 4.586 4.640 -0.016 0.000 0.205 128 D C 2.229 178.679 176.300 0.250 0.000 0.962 128 D CA 0.936 55.101 54.000 0.275 0.000 0.860 128 D CB -0.140 40.819 40.800 0.266 0.000 0.955 128 D HN 0.464 nan 8.370 nan 0.000 0.505 129 R N 0.587 121.136 120.500 0.082 0.000 2.236 129 R HA -0.027 4.303 4.340 -0.016 0.000 0.208 129 R C 1.584 177.681 176.300 -0.339 0.000 1.036 129 R CA 0.767 56.806 56.100 -0.103 0.000 1.001 129 R CB 0.076 30.192 30.300 -0.307 0.000 0.896 129 R HN -0.033 nan 8.270 nan 0.000 0.464 130 T N 1.273 115.689 114.554 -0.229 0.000 2.746 130 T HA -0.055 4.285 4.350 -0.016 0.000 0.267 130 T C -1.222 173.328 174.700 -0.250 0.000 1.039 130 T CA 1.176 63.081 62.100 -0.325 0.000 1.142 130 T CB -0.673 67.915 68.868 -0.467 0.000 0.866 130 T HN 0.302 nan 8.240 nan 0.000 0.444 131 P HA 0.009 nan 4.420 nan 0.000 0.217 131 P C 0.956 178.189 177.300 -0.112 0.000 1.150 131 P CA 0.903 63.892 63.100 -0.185 0.000 0.832 131 P CB -0.179 31.378 31.700 -0.239 0.000 0.787 132 F N -1.422 118.520 119.950 -0.012 0.000 2.134 132 F HA -0.167 4.349 4.527 -0.017 0.000 0.299 132 F C 2.544 178.446 175.800 0.169 0.000 1.097 132 F CA 1.525 59.563 58.000 0.062 0.000 1.264 132 F CB -1.335 37.676 39.000 0.017 0.000 1.001 132 F HN 0.114 nan 8.300 nan 0.000 0.479 133 H N -2.266 116.906 119.070 0.169 0.000 2.319 133 H HA -0.249 4.298 4.556 -0.016 0.000 0.299 133 H C 2.141 177.587 175.328 0.196 0.000 1.092 133 H CA 1.478 57.557 56.048 0.052 0.000 1.302 133 H CB -0.281 29.239 29.762 -0.403 0.000 1.373 133 H HN 0.245 nan 8.280 nan 0.000 0.497 134 H N 1.173 120.341 119.070 0.162 0.000 2.352 134 H HA -0.104 4.442 4.556 -0.016 0.000 0.299 134 H C 2.090 177.515 175.328 0.162 0.000 1.097 134 H CA 1.463 57.586 56.048 0.125 0.000 1.311 134 H CB 0.176 29.940 29.762 0.003 0.000 1.377 134 H HN 0.004 nan 8.280 nan 0.000 0.504 135 K N -0.263 120.179 120.400 0.070 0.000 2.026 135 K HA -0.188 4.122 4.320 -0.016 0.000 0.208 135 K C 2.220 178.876 176.600 0.093 0.000 1.048 135 K CA 1.378 57.670 56.287 0.008 0.000 0.929 135 K CB -1.113 31.426 32.500 0.066 0.000 0.713 135 K HN 0.469 nan 8.250 nan 0.000 0.439 136 W N 0.900 122.239 121.300 0.066 0.000 2.364 136 W HA -0.192 4.457 4.660 -0.018 0.000 0.281 136 W C 1.600 178.155 176.519 0.060 0.000 1.219 136 W CA 0.820 58.221 57.345 0.092 0.000 1.220 136 W CB 0.092 29.655 29.460 0.172 0.000 1.127 136 W HN -0.010 nan 8.180 nan 0.000 0.556 137 L N 0.642 122.078 121.223 0.356 0.000 2.249 137 L HA -0.030 4.301 4.340 -0.016 0.000 0.207 137 L C 2.493 179.370 176.870 0.011 0.000 1.090 137 L CA 2.112 57.099 54.840 0.245 0.000 0.802 137 L CB -1.261 41.011 42.059 0.355 0.000 0.947 137 L HN 0.212 nan 8.230 nan 0.000 0.453 138 E N -1.347 118.774 120.200 -0.132 0.000 2.085 138 E HA -0.189 4.151 4.350 -0.016 0.000 0.194 138 E C 2.064 178.603 176.600 -0.101 0.000 0.994 138 E CA 1.400 57.708 56.400 -0.153 0.000 0.801 138 E CB -0.830 28.706 29.700 -0.274 0.000 0.743 138 E HN 0.380 nan 8.360 nan 0.000 0.453 139 G N 1.042 109.764 108.800 -0.130 0.000 2.394 139 G HA2 -0.191 3.759 3.960 -0.016 0.000 0.215 139 G HA3 -0.191 3.759 3.960 -0.016 0.000 0.215 139 G C 1.708 176.524 174.900 -0.139 0.000 1.165 139 G CA 0.538 45.559 45.100 -0.131 0.000 0.784 139 G HN 0.121 nan 8.290 nan 0.000 0.535 140 R N -0.743 119.640 120.500 -0.194 0.000 2.153 140 R HA 0.167 4.497 4.340 -0.016 0.000 0.218 140 R C 2.018 178.278 176.300 -0.068 0.000 1.072 140 R CA 0.453 56.442 56.100 -0.185 0.000 0.990 140 R CB -0.121 29.963 30.300 -0.361 0.000 0.889 140 R HN 0.360 nan 8.270 nan 0.000 0.452 141 I N 0.910 121.469 120.570 -0.017 0.000 3.603 141 I HA 0.003 4.163 4.170 -0.016 0.000 0.297 141 I C 0.181 176.309 176.117 0.018 0.000 1.269 141 I CA 0.048 61.368 61.300 0.034 0.000 1.361 141 I CB 0.034 38.086 38.000 0.087 0.000 1.063 141 I HN -0.234 nan 8.210 nan 0.000 0.448 142 K N 1.088 121.484 120.400 -0.006 0.000 2.530 142 K HA 0.259 4.569 4.320 -0.016 0.000 0.280 142 K C 1.205 177.800 176.600 -0.009 0.000 1.004 142 K CA 1.204 57.486 56.287 -0.009 0.000 1.071 142 K CB -0.332 32.153 32.500 -0.025 0.000 0.876 142 K HN 0.406 nan 8.250 nan 0.000 0.487 143 G N 3.677 112.473 108.800 -0.007 0.000 2.195 143 G HA2 -0.288 3.662 3.960 -0.016 0.000 0.246 143 G HA3 -0.288 3.662 3.960 -0.016 0.000 0.246 143 G C 0.476 175.376 174.900 -0.001 0.000 0.984 143 G CA 0.534 45.629 45.100 -0.009 0.000 0.633 143 G HN 0.612 nan 8.290 nan 0.000 0.525 144 K N 0.468 120.875 120.400 0.012 0.000 2.413 144 K HA 0.144 4.454 4.320 -0.016 0.000 0.204 144 K C 1.887 178.504 176.600 0.029 0.000 1.041 144 K CA 0.334 56.637 56.287 0.028 0.000 1.082 144 K CB 0.430 32.960 32.500 0.050 0.000 0.871 144 K HN 0.478 nan 8.250 nan 0.000 0.535 145 E N 1.261 121.468 120.200 0.012 0.000 2.114 145 E HA -0.250 4.090 4.350 -0.016 0.000 0.199 145 E C 0.950 177.535 176.600 -0.024 0.000 1.008 145 E CA 1.444 57.845 56.400 0.002 0.000 0.810 145 E CB -0.419 29.265 29.700 -0.026 0.000 0.739 145 E HN 0.181 nan 8.360 nan 0.000 0.456 146 N N 0.916 119.590 118.700 -0.043 0.000 2.396 146 N HA -0.085 4.645 4.740 -0.016 0.000 0.180 146 N C 1.604 177.088 175.510 -0.043 0.000 1.028 146 N CA 0.824 53.833 53.050 -0.069 0.000 0.893 146 N CB -0.071 38.367 38.487 -0.083 0.000 0.967 146 N HN 0.238 nan 8.380 nan 0.000 0.440 147 E N 0.553 120.759 120.200 0.010 0.000 2.106 147 E HA -0.031 4.310 4.350 -0.016 0.000 0.192 147 E C 2.084 178.743 176.600 0.099 0.000 0.984 147 E CA 0.352 56.794 56.400 0.069 0.000 0.806 147 E CB -0.271 29.493 29.700 0.107 0.000 0.750 147 E HN 0.102 nan 8.360 nan 0.000 0.458 148 V N 1.449 121.411 119.914 0.082 0.000 2.343 148 V HA -0.252 3.858 4.120 -0.016 0.000 0.247 148 V C 2.391 178.517 176.094 0.054 0.000 1.051 148 V CA 1.797 64.157 62.300 0.100 0.000 1.036 148 V CB -0.414 31.471 31.823 0.103 0.000 0.654 148 V HN 0.190 nan 8.190 nan 0.000 0.451 149 R N -0.488 120.008 120.500 -0.007 0.000 2.096 149 R HA -0.076 4.254 4.340 -0.016 0.000 0.235 149 R C 2.278 178.535 176.300 -0.072 0.000 1.127 149 R CA 1.243 57.309 56.100 -0.057 0.000 0.968 149 R CB -0.391 29.845 30.300 -0.107 0.000 0.861 149 R HN 0.422 nan 8.270 nan 0.000 0.440 150 L N 0.265 121.418 121.223 -0.117 0.000 2.046 150 L HA -0.196 4.135 4.340 -0.016 0.000 0.208 150 L C 2.367 179.150 176.870 -0.145 0.000 1.077 150 L CA 0.760 55.445 54.840 -0.259 0.000 0.747 150 L CB -0.410 41.261 42.059 -0.647 0.000 0.896 150 L HN 0.183 nan 8.230 nan 0.000 0.432 151 L N -0.005 121.282 121.223 0.107 0.000 2.046 151 L HA -0.212 4.119 4.340 -0.016 0.000 0.208 151 L C 2.491 179.439 176.870 0.131 0.000 1.077 151 L CA 1.836 56.887 54.840 0.352 0.000 0.747 151 L CB -0.470 41.791 42.059 0.336 0.000 0.896 151 L HN 0.087 nan 8.230 nan 0.000 0.432 152 K N -0.853 119.534 120.400 -0.021 0.000 2.057 152 K HA -0.073 4.237 4.320 -0.016 0.000 0.207 152 K C 1.995 178.431 176.600 -0.273 0.000 1.049 152 K CA 1.174 57.281 56.287 -0.301 0.000 0.931 152 K CB -0.689 31.569 32.500 -0.404 0.000 0.714 152 K HN 0.535 nan 8.250 nan 0.000 0.440 153 G N 0.752 109.502 108.800 -0.083 0.000 2.422 153 G HA2 -0.259 3.691 3.960 -0.016 0.000 0.218 153 G HA3 -0.259 3.691 3.960 -0.016 0.000 0.218 153 G C 1.316 176.246 174.900 0.050 0.000 1.146 153 G CA 0.353 45.465 45.100 0.021 0.000 0.769 153 G HN 0.198 nan 8.290 nan 0.000 0.547 154 F N 1.148 120.998 119.950 -0.167 0.000 2.084 154 F HA 0.080 4.599 4.527 -0.015 0.000 0.296 154 F C 2.495 178.186 175.800 -0.182 0.000 1.111 154 F CA 1.148 58.921 58.000 -0.379 0.000 1.224 154 F CB -0.275 38.563 39.000 -0.270 0.000 0.991 154 F HN 0.031 nan 8.300 nan 0.000 0.471 155 L N 0.051 121.254 121.223 -0.033 0.000 2.083 155 L HA -0.211 4.119 4.340 -0.016 0.000 0.209 155 L C 2.418 179.250 176.870 -0.062 0.000 1.083 155 L CA 1.705 56.472 54.840 -0.122 0.000 0.752 155 L CB -0.725 41.250 42.059 -0.141 0.000 0.899 155 L HN 0.104 nan 8.230 nan 0.000 0.433 156 K N 0.773 121.137 120.400 -0.060 0.000 2.025 156 K HA -0.110 4.200 4.320 -0.016 0.000 0.207 156 K C 2.064 178.652 176.600 -0.020 0.000 1.049 156 K CA 1.475 57.773 56.287 0.018 0.000 0.933 156 K CB -0.297 32.170 32.500 -0.056 0.000 0.714 156 K HN 0.180 nan 8.250 nan 0.000 0.438 157 A N 0.790 123.561 122.820 -0.081 0.000 2.019 157 A HA -0.106 4.204 4.320 -0.016 0.000 0.219 157 A C 1.171 178.675 177.584 -0.133 0.000 1.164 157 A CA 1.595 53.576 52.037 -0.093 0.000 0.644 157 A CB -0.438 18.495 19.000 -0.112 0.000 0.805 157 A HN 0.467 nan 8.150 nan 0.000 0.449 158 N N -0.555 118.037 118.700 -0.181 0.000 2.320 158 N HA 0.214 4.944 4.740 -0.016 0.000 0.237 158 N C 0.876 176.344 175.510 -0.071 0.000 1.129 158 N CA 0.657 53.608 53.050 -0.165 0.000 0.854 158 N CB 0.465 38.793 38.487 -0.265 0.000 1.083 158 N HN 0.543 nan 8.380 nan 0.000 0.504 159 G N 1.971 110.754 108.800 -0.029 0.000 2.187 159 G HA2 -0.271 3.679 3.960 -0.016 0.000 0.261 159 G HA3 -0.271 3.679 3.960 -0.016 0.000 0.261 159 G C 0.543 175.469 174.900 0.043 0.000 1.000 159 G CA 0.703 45.810 45.100 0.012 0.000 0.718 159 G HN 0.601 nan 8.290 nan 0.000 0.519 160 I N -4.188 116.421 120.570 0.064 0.000 3.491 160 I HA 0.471 4.631 4.170 -0.016 0.000 0.332 160 I C 1.358 177.595 176.117 0.199 0.000 1.565 160 I CA -1.046 60.326 61.300 0.121 0.000 1.050 160 I CB -0.230 37.856 38.000 0.144 0.000 1.348 160 I HN -0.009 nan 8.210 nan 0.000 0.506 161 Y N 3.128 123.447 120.300 0.032 0.000 2.277 161 Y HA 0.376 4.916 4.550 -0.017 0.000 0.258 161 Y C 1.892 177.848 175.900 0.094 0.000 1.056 161 Y CA 0.864 58.995 58.100 0.052 0.000 1.057 161 Y CB -0.910 37.575 38.460 0.042 0.000 1.018 161 Y HN 0.206 nan 8.280 nan 0.000 0.471 162 G N -0.273 108.309 108.800 -0.364 0.000 2.818 162 G HA2 0.225 4.175 3.960 -0.016 0.000 0.235 162 G HA3 0.225 4.175 3.960 -0.016 0.000 0.235 162 G C 0.464 175.247 174.900 -0.195 0.000 1.244 162 G CA 0.182 45.033 45.100 -0.415 0.000 0.853 162 G HN 0.840 nan 8.290 nan 0.000 0.596 163 A N 0.176 122.880 122.820 -0.193 0.000 2.390 163 A HA 0.282 4.592 4.320 -0.016 0.000 0.232 163 A C 1.221 178.680 177.584 -0.208 0.000 1.233 163 A CA 0.305 52.243 52.037 -0.165 0.000 0.907 163 A CB -0.161 18.755 19.000 -0.140 0.000 0.967 163 A HN 0.757 nan 8.150 nan 0.000 0.512 164 E N -0.500 119.599 120.200 -0.169 0.000 2.409 164 E HA -0.003 4.337 4.350 -0.016 0.000 0.257 164 E C -0.099 176.402 176.600 -0.166 0.000 1.150 164 E CA -0.248 56.059 56.400 -0.155 0.000 0.942 164 E CB 0.147 29.806 29.700 -0.068 0.000 0.979 164 E HN 0.428 nan 8.360 nan 0.000 0.447 165 Y N 0.164 120.443 120.300 -0.034 0.000 2.403 165 Y HA -0.149 4.392 4.550 -0.016 0.000 0.291 165 Y C 2.613 178.473 175.900 -0.068 0.000 1.143 165 Y CA 1.650 59.741 58.100 -0.015 0.000 1.257 165 Y CB -0.066 38.415 38.460 0.035 0.000 0.984 165 Y HN 0.542 nan 8.280 nan 0.000 0.550 166 K N -0.275 120.074 120.400 -0.086 0.000 2.217 166 K HA -0.096 4.214 4.320 -0.016 0.000 0.202 166 K C 1.311 177.809 176.600 -0.169 0.000 1.051 166 K CA 1.312 57.355 56.287 -0.407 0.000 0.952 166 K CB 0.114 32.236 32.500 -0.629 0.000 0.736 166 K HN 0.187 nan 8.250 nan 0.000 0.453 167 V N -0.385 119.477 119.914 -0.087 0.000 3.013 167 V HA 0.118 4.228 4.120 -0.016 0.000 0.238 167 V C 0.477 176.563 176.094 -0.012 0.000 1.161 167 V CA 0.039 62.315 62.300 -0.040 0.000 1.170 167 V CB -0.204 31.593 31.823 -0.044 0.000 0.917 167 V HN 0.295 nan 8.190 nan 0.000 0.478 168 R N 0.451 120.920 120.500 -0.052 0.000 3.422 168 R HA -0.168 4.163 4.340 -0.016 0.000 0.267 168 R C 0.619 176.890 176.300 -0.049 0.000 1.074 168 R CA 0.358 56.417 56.100 -0.067 0.000 0.718 168 R CB -1.608 28.692 30.300 -0.000 0.000 1.157 168 R HN 0.659 nan 8.270 nan 0.000 0.440 169 G N -0.373 108.413 108.800 -0.025 0.000 3.099 169 G HA2 0.587 4.537 3.960 -0.016 0.000 0.151 169 G HA3 0.587 4.537 3.960 -0.016 0.000 0.151 169 G C -0.715 174.207 174.900 0.036 0.000 1.265 169 G CA -0.669 44.485 45.100 0.091 0.000 0.981 169 G HN 0.062 nan 8.290 nan 0.000 0.601 170 F N 1.547 121.466 119.950 -0.051 0.000 2.405 170 F HA 0.459 4.975 4.527 -0.018 0.000 0.355 170 F C 1.205 176.982 175.800 -0.037 0.000 1.121 170 F CA -1.225 56.760 58.000 -0.025 0.000 1.112 170 F CB 1.367 40.368 39.000 0.001 0.000 1.126 170 F HN 0.351 nan 8.300 nan 0.000 0.481 171 S N 1.335 117.090 115.700 0.092 0.000 2.600 171 S HA 0.334 4.794 4.470 -0.016 0.000 0.265 171 S C 1.402 176.110 174.600 0.179 0.000 1.325 171 S CA -0.269 57.951 58.200 0.034 0.000 1.002 171 S CB 1.176 64.406 63.200 0.050 0.000 0.921 171 S HN 0.817 nan 8.310 nan 0.000 0.554 172 G N 0.175 109.087 108.800 0.186 0.000 2.418 172 G HA2 -0.211 3.740 3.960 -0.016 0.000 0.217 172 G HA3 -0.211 3.740 3.960 -0.016 0.000 0.217 172 G C 1.145 176.234 174.900 0.315 0.000 1.158 172 G CA 0.904 46.217 45.100 0.355 0.000 0.771 172 G HN 0.858 nan 8.290 nan 0.000 0.545 173 Y N 0.967 121.343 120.300 0.127 0.000 2.224 173 Y HA -0.077 4.464 4.550 -0.014 0.000 0.289 173 Y C 2.368 178.306 175.900 0.065 0.000 1.146 173 Y CA 1.303 59.449 58.100 0.077 0.000 1.182 173 Y CB -0.378 38.081 38.460 -0.001 0.000 0.983 173 Y HN 0.141 nan 8.280 nan 0.000 0.524 174 L N -0.250 120.978 121.223 0.007 0.000 2.056 174 L HA -0.174 4.157 4.340 -0.016 0.000 0.207 174 L C 2.359 179.268 176.870 0.065 0.000 1.078 174 L CA 1.875 56.671 54.840 -0.073 0.000 0.749 174 L CB -1.364 40.725 42.059 0.049 0.000 0.901 174 L HN 0.383 nan 8.230 nan 0.000 0.433 175 C N -0.104 119.312 119.300 0.194 0.000 2.413 175 C HA -0.148 4.302 4.460 -0.016 0.000 0.276 175 C C 2.585 177.684 174.990 0.181 0.000 1.248 175 C CA 1.031 60.185 59.018 0.226 0.000 1.742 175 C CB -0.988 26.906 27.740 0.257 0.000 2.017 175 C HN 0.586 nan 8.230 nan 0.000 0.481 176 E N 0.412 120.702 120.200 0.151 0.000 2.150 176 E HA -0.119 4.221 4.350 -0.016 0.000 0.193 176 E C 2.078 178.748 176.600 0.117 0.000 0.985 176 E CA 0.860 57.352 56.400 0.153 0.000 0.814 176 E CB -0.149 29.670 29.700 0.198 0.000 0.752 176 E HN 0.646 nan 8.360 nan 0.000 0.466 177 L N 0.583 121.789 121.223 -0.027 0.000 2.093 177 L HA -0.163 4.167 4.340 -0.016 0.000 0.208 177 L C 2.401 179.330 176.870 0.098 0.000 1.085 177 L CA 0.734 55.545 54.840 -0.047 0.000 0.755 177 L CB -0.302 41.545 42.059 -0.353 0.000 0.904 177 L HN 0.185 nan 8.230 nan 0.000 0.435 178 L N -0.634 120.679 121.223 0.150 0.000 2.083 178 L HA -0.229 4.101 4.340 -0.016 0.000 0.209 178 L C 2.541 179.632 176.870 0.369 0.000 1.083 178 L CA 0.875 55.900 54.840 0.308 0.000 0.752 178 L CB -0.342 41.976 42.059 0.433 0.000 0.899 178 L HN 0.233 nan 8.230 nan 0.000 0.433 179 I N -0.683 120.056 120.570 0.282 0.000 2.202 179 I HA -0.208 3.953 4.170 -0.016 0.000 0.242 179 I C 2.579 178.828 176.117 0.220 0.000 1.091 179 I CA 1.243 62.694 61.300 0.253 0.000 1.368 179 I CB -0.899 37.218 38.000 0.196 0.000 1.058 179 I HN 0.034 nan 8.210 nan 0.000 0.410 180 V N 0.587 120.627 119.914 0.210 0.000 2.469 180 V HA -0.305 3.806 4.120 -0.016 0.000 0.251 180 V C 2.339 178.538 176.094 0.176 0.000 1.064 180 V CA 1.787 64.198 62.300 0.184 0.000 1.066 180 V CB -0.724 31.254 31.823 0.258 0.000 0.667 180 V HN 0.254 nan 8.190 nan 0.000 0.461 181 F N -0.309 119.655 119.950 0.023 0.000 2.074 181 F HA -0.111 4.404 4.527 -0.020 0.000 0.293 181 F C 2.093 177.796 175.800 -0.161 0.000 1.116 181 F CA 1.641 59.565 58.000 -0.128 0.000 1.212 181 F CB -0.222 38.591 39.000 -0.310 0.000 0.998 181 F HN 0.162 nan 8.300 nan 0.000 0.471 182 Y N 0.042 120.517 120.300 0.292 0.000 2.523 182 Y HA 0.256 4.798 4.550 -0.014 0.000 0.279 182 Y C 2.091 178.028 175.900 0.061 0.000 1.139 182 Y CA 0.443 58.636 58.100 0.154 0.000 1.296 182 Y CB -0.225 38.365 38.460 0.216 0.000 1.045 182 Y HN 0.304 nan 8.280 nan 0.000 0.538 183 G N -0.165 108.748 108.800 0.189 0.000 2.299 183 G HA2 -0.282 3.668 3.960 -0.016 0.000 0.237 183 G HA3 -0.282 3.668 3.960 -0.016 0.000 0.237 183 G C 0.418 175.390 174.900 0.120 0.000 1.027 183 G CA 0.435 45.604 45.100 0.114 0.000 0.619 183 G HN 0.720 nan 8.290 nan 0.000 0.513 184 S N -1.667 114.123 115.700 0.151 0.000 2.636 184 S HA 0.632 5.092 4.470 -0.016 0.000 0.268 184 S C 0.344 175.027 174.600 0.139 0.000 1.159 184 S CA 0.317 58.598 58.200 0.135 0.000 0.815 184 S CB 0.834 64.091 63.200 0.096 0.000 1.130 184 S HN 1.285 nan 8.310 nan 0.000 0.471 185 F N 0.914 120.863 119.950 -0.001 0.000 2.146 185 F HA 0.096 4.615 4.527 -0.012 0.000 0.298 185 F C 1.784 177.501 175.800 -0.139 0.000 1.096 185 F CA 1.694 59.656 58.000 -0.063 0.000 1.275 185 F CB -0.283 38.667 39.000 -0.084 0.000 1.008 185 F HN 0.543 nan 8.300 nan 0.000 0.480 186 L N 0.803 121.976 121.223 -0.082 0.000 2.046 186 L HA -0.148 4.182 4.340 -0.016 0.000 0.208 186 L C 2.286 178.985 176.870 -0.284 0.000 1.077 186 L CA 1.814 56.528 54.840 -0.209 0.000 0.747 186 L CB -0.974 41.091 42.059 0.011 0.000 0.896 186 L HN 0.068 nan 8.230 nan 0.000 0.432 187 E N -0.729 119.375 120.200 -0.161 0.000 2.153 187 E HA -0.152 4.188 4.350 -0.016 0.000 0.194 187 E C 2.090 178.470 176.600 -0.368 0.000 0.988 187 E CA 1.591 57.898 56.400 -0.156 0.000 0.811 187 E CB -0.360 29.351 29.700 0.018 0.000 0.746 187 E HN 0.541 nan 8.360 nan 0.000 0.466 188 T N 0.744 115.080 114.554 -0.364 0.000 2.737 188 T HA -0.077 4.263 4.350 -0.016 0.000 0.265 188 T C 2.140 176.411 174.700 -0.716 0.000 1.038 188 T CA 1.121 62.905 62.100 -0.526 0.000 1.144 188 T CB -0.244 68.558 68.868 -0.109 0.000 0.866 188 T HN -0.030 nan 8.240 nan 0.000 0.434 189 V N 1.586 121.031 119.914 -0.782 0.000 2.295 189 V HA -0.184 3.926 4.120 -0.016 0.000 0.246 189 V C 2.494 178.193 176.094 -0.658 0.000 1.049 189 V CA 1.608 63.392 62.300 -0.860 0.000 1.024 189 V CB -0.477 30.689 31.823 -1.094 0.000 0.648 189 V HN 0.462 nan 8.190 nan 0.000 0.447 190 K N 0.024 120.121 120.400 -0.504 0.000 2.063 190 K HA -0.169 4.141 4.320 -0.016 0.000 0.208 190 K C 1.986 178.361 176.600 -0.376 0.000 1.048 190 K CA 1.637 57.708 56.287 -0.360 0.000 0.928 190 K CB -0.276 32.077 32.500 -0.245 0.000 0.713 190 K HN 0.508 nan 8.250 nan 0.000 0.442 191 N N 0.530 118.936 118.700 -0.489 0.000 2.250 191 N HA -0.057 4.673 4.740 -0.016 0.000 0.181 191 N C 1.817 176.985 175.510 -0.571 0.000 1.017 191 N CA 0.823 53.625 53.050 -0.413 0.000 0.866 191 N CB -0.010 38.198 38.487 -0.465 0.000 0.985 191 N HN 0.127 nan 8.380 nan 0.000 0.429 192 A N 2.127 124.324 122.820 -1.039 0.000 1.986 192 A HA -0.168 4.142 4.320 -0.016 0.000 0.220 192 A C 2.143 179.219 177.584 -0.847 0.000 1.171 192 A CA 1.133 52.121 52.037 -1.748 0.000 0.640 192 A CB -0.530 17.474 19.000 -1.660 0.000 0.811 192 A HN 0.260 nan 8.150 nan 0.000 0.451 193 R N -0.875 119.297 120.500 -0.547 0.000 2.170 193 R HA -0.105 4.225 4.340 -0.016 0.000 0.242 193 R C 1.187 177.420 176.300 -0.112 0.000 1.145 193 R CA 1.254 57.178 56.100 -0.293 0.000 0.984 193 R CB -0.153 29.998 30.300 -0.248 0.000 0.869 193 R HN 0.399 nan 8.270 nan 0.000 0.455 194 R N -0.760 119.710 120.500 -0.049 0.000 2.427 194 R HA 0.052 4.382 4.340 -0.016 0.000 0.262 194 R C -0.323 176.154 176.300 0.294 0.000 0.943 194 R CA -0.091 56.071 56.100 0.104 0.000 1.081 194 R CB 0.164 30.528 30.300 0.108 0.000 1.166 194 R HN 0.049 nan 8.270 nan 0.000 0.534 195 W N 2.310 123.674 121.300 0.107 0.000 2.150 195 W HA 0.148 4.801 4.660 -0.013 0.000 0.341 195 W C 1.296 177.907 176.519 0.154 0.000 1.276 195 W CA -0.244 57.215 57.345 0.190 0.000 1.238 195 W CB 0.433 30.049 29.460 0.260 0.000 1.128 195 W HN -0.035 nan 8.180 nan 0.000 0.581 196 T N -1.127 113.657 114.554 0.384 0.000 2.831 196 T HA 0.441 4.781 4.350 -0.016 0.000 0.287 196 T C 0.841 175.687 174.700 0.245 0.000 1.070 196 T CA -0.945 61.304 62.100 0.247 0.000 1.010 196 T CB 1.664 70.638 68.868 0.177 0.000 1.264 196 T HN 0.531 nan 8.240 nan 0.000 0.532 197 R N -0.128 120.473 120.500 0.169 0.000 2.316 197 R HA 0.164 4.494 4.340 -0.016 0.000 0.202 197 R C 1.080 177.481 176.300 0.169 0.000 1.029 197 R CA 0.122 56.316 56.100 0.155 0.000 1.018 197 R CB -0.072 30.287 30.300 0.098 0.000 0.888 197 R HN 0.270 nan 8.270 nan 0.000 0.471 198 R N 0.781 121.368 120.500 0.145 0.000 2.397 198 R HA 0.174 4.504 4.340 -0.016 0.000 0.241 198 R C -0.202 176.133 176.300 0.059 0.000 0.914 198 R CA 0.117 56.273 56.100 0.094 0.000 1.071 198 R CB 0.690 31.030 30.300 0.068 0.000 1.116 198 R HN 0.076 nan 8.270 nan 0.000 0.524 199 T N 1.366 115.976 114.554 0.093 0.000 2.916 199 T HA 0.210 4.550 4.350 -0.016 0.000 0.303 199 T C 0.074 174.599 174.700 -0.292 0.000 1.025 199 T CA 0.250 62.326 62.100 -0.041 0.000 1.142 199 T CB 1.528 70.405 68.868 0.015 0.000 0.947 199 T HN -0.229 nan 8.240 nan 0.000 0.544 200 V N 5.327 125.073 119.914 -0.280 0.000 2.443 200 V HA 0.436 4.546 4.120 -0.016 0.000 0.293 200 V C -0.080 175.789 176.094 -0.375 0.000 1.021 200 V CA -0.776 61.315 62.300 -0.349 0.000 0.848 200 V CB 1.449 33.124 31.823 -0.246 0.000 0.998 200 V HN 0.774 nan 8.190 nan 0.000 0.424 201 I N 3.942 124.199 120.570 -0.523 0.000 2.336 201 I HA 0.421 4.581 4.170 -0.016 0.000 0.292 201 I C -0.563 175.286 176.117 -0.447 0.000 0.991 201 I CA -0.143 60.807 61.300 -0.584 0.000 1.227 201 I CB 1.610 39.120 38.000 -0.816 0.000 1.366 201 I HN 0.527 nan 8.210 nan 0.000 0.466 202 D N 6.416 126.624 120.400 -0.319 0.000 2.438 202 D HA 0.211 4.841 4.640 -0.016 0.000 0.257 202 D C 0.817 177.122 176.300 0.008 0.000 1.148 202 D CA -0.413 53.496 54.000 -0.152 0.000 0.902 202 D CB 1.628 42.375 40.800 -0.088 0.000 1.062 202 D HN 0.241 nan 8.370 nan 0.000 0.518 203 V N 3.314 123.210 119.914 -0.029 0.000 2.287 203 V HA -0.253 3.857 4.120 -0.016 0.000 0.248 203 V C 2.630 178.883 176.094 0.264 0.000 1.053 203 V CA 2.139 64.573 62.300 0.224 0.000 1.027 203 V CB -0.949 30.926 31.823 0.088 0.000 0.646 203 V HN 0.597 nan 8.190 nan 0.000 0.447 204 A N -0.075 122.833 122.820 0.147 0.000 1.908 204 A HA -0.253 4.057 4.320 -0.016 0.000 0.218 204 A C 2.238 179.914 177.584 0.153 0.000 1.181 204 A CA 2.163 54.318 52.037 0.197 0.000 0.627 204 A CB -0.447 18.611 19.000 0.098 0.000 0.818 204 A HN 0.587 nan 8.150 nan 0.000 0.445 205 K N -1.376 119.087 120.400 0.105 0.000 2.444 205 K HA 0.230 4.540 4.320 -0.016 0.000 0.193 205 K C 0.888 177.548 176.600 0.100 0.000 1.024 205 K CA 0.402 56.737 56.287 0.080 0.000 1.077 205 K CB -0.044 32.479 32.500 0.040 0.000 0.833 205 K HN 0.632 nan 8.250 nan 0.000 0.517 206 G N 2.853 111.755 108.800 0.171 0.000 2.305 206 G HA2 -0.312 3.639 3.960 -0.016 0.000 0.287 206 G HA3 -0.312 3.639 3.960 -0.016 0.000 0.287 206 G C -0.308 174.685 174.900 0.155 0.000 1.036 206 G CA 0.785 45.961 45.100 0.126 0.000 0.887 206 G HN 0.477 nan 8.290 nan 0.000 0.505 207 E N -1.230 119.140 120.200 0.284 0.000 2.369 207 E HA 0.676 5.016 4.350 -0.016 0.000 0.270 207 E C -0.941 175.783 176.600 0.207 0.000 0.909 207 E CA -1.002 55.521 56.400 0.205 0.000 0.775 207 E CB 2.309 32.057 29.700 0.081 0.000 1.270 207 E HN 0.200 nan 8.360 nan 0.000 0.445 208 V N 4.001 124.010 119.914 0.158 0.000 2.443 208 V HA 0.482 4.592 4.120 -0.016 0.000 0.293 208 V C -0.291 175.823 176.094 0.033 0.000 1.021 208 V CA -0.580 61.766 62.300 0.077 0.000 0.848 208 V CB 1.189 33.122 31.823 0.183 0.000 0.998 208 V HN 0.701 nan 8.190 nan 0.000 0.424 209 R N 3.273 123.754 120.500 -0.032 0.000 2.987 209 R HA 0.737 5.068 4.340 -0.016 0.000 0.248 209 R C -0.873 175.402 176.300 -0.043 0.000 1.264 209 R CA -1.107 54.976 56.100 -0.029 0.000 1.026 209 R CB 1.560 31.832 30.300 -0.047 0.000 1.286 209 R HN 0.294 nan 8.270 nan 0.000 0.483 210 K N 0.130 120.513 120.400 -0.029 0.000 2.130 210 K HA 0.493 4.803 4.320 -0.016 0.000 0.268 210 K C -0.723 175.851 176.600 -0.044 0.000 0.983 210 K CA -0.250 56.025 56.287 -0.019 0.000 0.893 210 K CB 1.670 34.173 32.500 0.004 0.000 1.066 210 K HN 0.829 nan 8.250 nan 0.000 0.450 211 G N 1.704 110.482 108.800 -0.037 0.000 3.086 211 G HA2 0.225 4.175 3.960 -0.016 0.000 0.282 211 G HA3 0.225 4.175 3.960 -0.016 0.000 0.282 211 G C -0.215 174.683 174.900 -0.004 0.000 1.343 211 G CA -0.341 44.731 45.100 -0.047 0.000 0.895 211 G HN 0.610 nan 8.290 nan 0.000 0.557 212 E N -0.404 119.801 120.200 0.008 0.000 2.442 212 E HA 0.177 4.517 4.350 -0.016 0.000 0.195 212 E C -0.017 176.619 176.600 0.060 0.000 1.030 212 E CA 0.632 57.052 56.400 0.032 0.000 0.869 212 E CB 0.275 29.993 29.700 0.030 0.000 0.857 212 E HN 0.590 nan 8.360 nan 0.000 0.505 213 E N -1.206 119.042 120.200 0.081 0.000 2.429 213 E HA 0.178 4.518 4.350 -0.016 0.000 0.280 213 E C -1.100 175.580 176.600 0.133 0.000 1.068 213 E CA -0.931 55.537 56.400 0.113 0.000 0.837 213 E CB 0.317 30.084 29.700 0.111 0.000 1.357 213 E HN -0.119 nan 8.360 nan 0.000 0.455 214 F N 1.898 121.838 119.950 -0.016 0.000 2.538 214 F HA 0.329 4.844 4.527 -0.019 0.000 0.382 214 F C -1.038 174.728 175.800 -0.057 0.000 1.069 214 F CA 0.189 58.141 58.000 -0.079 0.000 1.138 214 F CB 0.045 38.962 39.000 -0.138 0.000 1.068 214 F HN 0.423 nan 8.300 nan 0.000 0.556 215 F N 6.378 125.933 119.950 -0.658 0.000 2.539 215 F HA 0.491 5.008 4.527 -0.018 0.000 0.328 215 F C -1.375 174.043 175.800 -0.636 0.000 1.148 215 F CA -0.975 56.729 58.000 -0.492 0.000 0.940 215 F CB 1.218 40.046 39.000 -0.286 0.000 1.194 215 F HN 0.014 nan 8.300 nan 0.000 0.438 216 V N 7.447 127.182 119.914 -0.300 0.000 2.259 216 V HA 0.136 4.246 4.120 -0.016 0.000 0.267 216 V C -0.053 175.996 176.094 -0.074 0.000 1.051 216 V CA -0.745 61.368 62.300 -0.313 0.000 0.830 216 V CB 0.961 32.550 31.823 -0.389 0.000 1.080 216 V HN 0.559 nan 8.190 nan 0.000 0.467 217 V N 4.301 124.269 119.914 0.089 0.000 2.540 217 V HA 0.149 4.259 4.120 -0.016 0.000 0.297 217 V C 0.538 176.597 176.094 -0.059 0.000 1.024 217 V CA -0.054 62.331 62.300 0.141 0.000 1.105 217 V CB 1.149 32.967 31.823 -0.009 0.000 0.938 217 V HN 0.878 nan 8.190 nan 0.000 0.482 218 D N 7.809 128.191 120.400 -0.029 0.000 2.487 218 D HA 0.148 4.778 4.640 -0.016 0.000 0.243 218 D C -1.586 174.602 176.300 -0.187 0.000 1.154 218 D CA -1.568 52.371 54.000 -0.102 0.000 0.876 218 D CB 1.777 42.591 40.800 0.023 0.000 1.161 218 D HN 0.442 nan 8.370 nan 0.000 0.478 219 P HA -0.134 nan 4.420 nan 0.000 0.218 219 P C 1.270 178.362 177.300 -0.346 0.000 1.148 219 P CA 0.581 63.327 63.100 -0.590 0.000 0.822 219 P CB 0.337 31.006 31.700 -1.718 0.000 0.784 220 V N -1.356 118.423 119.914 -0.226 0.000 2.951 220 V HA -0.000 4.110 4.120 -0.016 0.000 0.255 220 V C 0.763 176.838 176.094 -0.032 0.000 1.088 220 V CA 1.170 63.450 62.300 -0.034 0.000 1.109 220 V CB -0.589 31.330 31.823 0.159 0.000 0.724 220 V HN 0.126 nan 8.190 nan 0.000 0.471 221 D N -0.127 120.262 120.400 -0.019 0.000 2.337 221 D HA 0.118 4.749 4.640 -0.016 0.000 0.238 221 D C 0.881 177.184 176.300 0.005 0.000 1.331 221 D CA -0.183 53.810 54.000 -0.013 0.000 0.967 221 D CB 1.045 41.846 40.800 0.002 0.000 1.382 221 D HN -0.012 nan 8.370 nan 0.000 0.549 222 E N 1.210 121.402 120.200 -0.014 0.000 2.339 222 E HA -0.186 4.154 4.350 -0.016 0.000 0.201 222 E C 1.137 177.745 176.600 0.015 0.000 1.015 222 E CA 0.850 57.239 56.400 -0.018 0.000 0.841 222 E CB 0.342 30.015 29.700 -0.044 0.000 0.754 222 E HN 0.408 nan 8.360 nan 0.000 0.508 223 K N 0.270 120.699 120.400 0.048 0.000 2.356 223 K HA 0.067 4.377 4.320 -0.016 0.000 0.195 223 K C 0.986 177.720 176.600 0.223 0.000 1.037 223 K CA -0.044 56.303 56.287 0.100 0.000 1.014 223 K CB 0.389 32.917 32.500 0.048 0.000 0.815 223 K HN 0.008 nan 8.250 nan 0.000 0.507 224 R N 2.134 122.731 120.500 0.162 0.000 2.297 224 R HA 0.107 4.437 4.340 -0.016 0.000 0.308 224 R C -0.519 175.786 176.300 0.008 0.000 1.029 224 R CA -0.308 55.841 56.100 0.082 0.000 0.929 224 R CB 0.517 30.846 30.300 0.048 0.000 1.046 224 R HN -0.180 nan 8.270 nan 0.000 0.461 225 N N 3.526 121.996 118.700 -0.384 0.000 2.426 225 N HA 0.062 4.792 4.740 -0.016 0.000 0.257 225 N C 0.475 175.742 175.510 -0.406 0.000 1.002 225 N CA -0.366 52.171 53.050 -0.854 0.000 0.942 225 N CB 1.689 39.142 38.487 -1.723 0.000 1.112 225 N HN 0.413 nan 8.380 nan 0.000 0.499 226 V N 2.783 122.534 119.914 -0.272 0.000 2.626 226 V HA -0.083 4.027 4.120 -0.016 0.000 0.252 226 V C 1.637 177.623 176.094 -0.180 0.000 1.067 226 V CA 2.005 64.212 62.300 -0.154 0.000 1.081 226 V CB -0.795 30.931 31.823 -0.162 0.000 0.686 226 V HN 0.807 nan 8.190 nan 0.000 0.468 227 A N -0.556 122.115 122.820 -0.248 0.000 2.532 227 A HA 0.606 4.916 4.320 -0.016 0.000 0.273 227 A C 2.032 179.488 177.584 -0.213 0.000 1.342 227 A CA 0.668 52.582 52.037 -0.205 0.000 0.929 227 A CB -0.303 18.651 19.000 -0.076 0.000 1.051 227 A HN 0.419 nan 8.150 nan 0.000 0.521 228 A N 0.982 123.646 122.820 -0.260 0.000 1.892 228 A HA -0.228 4.082 4.320 -0.016 0.000 0.218 228 A C 1.756 179.239 177.584 -0.168 0.000 1.188 228 A CA 2.028 53.921 52.037 -0.241 0.000 0.631 228 A CB -0.415 18.447 19.000 -0.230 0.000 0.822 228 A HN 0.531 nan 8.150 nan 0.000 0.447 229 N N -0.966 117.625 118.700 -0.182 0.000 2.314 229 N HA 0.118 4.848 4.740 -0.016 0.000 0.200 229 N C -0.168 175.233 175.510 -0.182 0.000 1.135 229 N CA -0.262 52.672 53.050 -0.194 0.000 0.835 229 N CB -0.384 37.919 38.487 -0.306 0.000 0.989 229 N HN 0.357 nan 8.380 nan 0.000 0.478 230 L N 1.407 122.513 121.223 -0.196 0.000 2.360 230 L HA 0.322 4.653 4.340 -0.016 0.000 0.276 230 L C 0.224 177.001 176.870 -0.154 0.000 1.121 230 L CA -0.349 54.348 54.840 -0.238 0.000 0.845 230 L CB 0.478 42.288 42.059 -0.416 0.000 1.143 230 L HN 0.156 nan 8.230 nan 0.000 0.452 231 S N 4.366 120.007 115.700 -0.098 0.000 2.584 231 S HA 0.206 4.666 4.470 -0.016 0.000 0.273 231 S C 1.076 175.647 174.600 -0.048 0.000 1.311 231 S CA -0.601 57.573 58.200 -0.043 0.000 1.034 231 S CB 1.050 64.253 63.200 0.005 0.000 0.939 231 S HN 0.785 nan 8.310 nan 0.000 0.513 232 L N 1.413 122.621 121.223 -0.024 0.000 2.021 232 L HA -0.144 4.187 4.340 -0.016 0.000 0.215 232 L C 1.680 178.550 176.870 -0.001 0.000 1.074 232 L CA 2.140 56.969 54.840 -0.017 0.000 0.760 232 L CB -1.170 40.893 42.059 0.007 0.000 0.889 232 L HN 0.795 nan 8.230 nan 0.000 0.433 233 D N -0.973 119.433 120.400 0.010 0.000 2.219 233 D HA -0.145 4.485 4.640 -0.016 0.000 0.205 233 D C 1.923 178.251 176.300 0.045 0.000 0.970 233 D CA 1.215 55.228 54.000 0.021 0.000 0.851 233 D CB -0.261 40.544 40.800 0.009 0.000 0.943 233 D HN 0.590 nan 8.370 nan 0.000 0.488 234 N N -0.036 118.692 118.700 0.046 0.000 2.300 234 N HA -0.074 4.656 4.740 -0.016 0.000 0.179 234 N C 1.790 177.403 175.510 0.173 0.000 1.016 234 N CA 0.014 53.125 53.050 0.101 0.000 0.876 234 N CB 0.158 38.693 38.487 0.080 0.000 0.979 234 N HN 0.012 nan 8.380 nan 0.000 0.432 235 L N 1.055 122.317 121.223 0.065 0.000 2.056 235 L HA 0.039 4.369 4.340 -0.016 0.000 0.207 235 L C 2.106 179.093 176.870 0.196 0.000 1.078 235 L CA 1.316 56.197 54.840 0.069 0.000 0.749 235 L CB -0.576 41.355 42.059 -0.212 0.000 0.901 235 L HN 0.010 nan 8.230 nan 0.000 0.433 236 A N -0.063 122.831 122.820 0.123 0.000 1.902 236 A HA -0.189 4.121 4.320 -0.016 0.000 0.217 236 A C 2.399 180.082 177.584 0.164 0.000 1.181 236 A CA 1.707 53.820 52.037 0.126 0.000 0.623 236 A CB -0.544 18.499 19.000 0.071 0.000 0.818 236 A HN 0.523 nan 8.150 nan 0.000 0.443 237 R N -1.914 118.685 120.500 0.164 0.000 2.081 237 R HA -0.133 4.197 4.340 -0.016 0.000 0.235 237 R C 2.023 178.466 176.300 0.239 0.000 1.131 237 R CA 1.591 57.796 56.100 0.174 0.000 0.960 237 R CB -0.578 29.802 30.300 0.132 0.000 0.856 237 R HN 0.568 nan 8.270 nan 0.000 0.436 238 F N 1.462 121.495 119.950 0.138 0.000 2.075 238 F HA -0.198 4.322 4.527 -0.011 0.000 0.297 238 F C 2.148 177.997 175.800 0.082 0.000 1.113 238 F CA 1.228 59.299 58.000 0.118 0.000 1.218 238 F CB -0.564 38.580 39.000 0.240 0.000 0.984 238 F HN -0.292 nan 8.300 nan 0.000 0.472 239 V N 0.385 120.311 119.914 0.021 0.000 2.282 239 V HA -0.367 3.743 4.120 -0.016 0.000 0.249 239 V C 2.651 178.672 176.094 -0.122 0.000 1.057 239 V CA 2.447 64.664 62.300 -0.139 0.000 1.032 239 V CB -1.026 30.841 31.823 0.073 0.000 0.645 239 V HN 0.530 nan 8.190 nan 0.000 0.447 240 H N -0.689 118.350 119.070 -0.051 0.000 2.423 240 H HA -0.046 4.503 4.556 -0.013 0.000 0.297 240 H C 2.270 177.594 175.328 -0.008 0.000 1.075 240 H CA 1.501 57.536 56.048 -0.022 0.000 1.342 240 H CB 0.129 29.901 29.762 0.017 0.000 1.395 240 H HN 0.346 nan 8.280 nan 0.000 0.530 241 L N -0.382 120.852 121.223 0.018 0.000 2.093 241 L HA -0.199 4.131 4.340 -0.016 0.000 0.208 241 L C 2.948 179.824 176.870 0.010 0.000 1.085 241 L CA 0.882 55.775 54.840 0.089 0.000 0.755 241 L CB -0.252 41.866 42.059 0.097 0.000 0.904 241 L HN 0.354 nan 8.230 nan 0.000 0.435 242 C N -0.521 118.624 119.300 -0.259 0.000 2.440 242 C HA -0.113 4.337 4.460 -0.016 0.000 0.278 242 C C 2.868 177.699 174.990 -0.265 0.000 1.295 242 C CA 0.500 59.292 59.018 -0.378 0.000 1.738 242 C CB -0.905 26.393 27.740 -0.737 0.000 1.987 242 C HN 0.441 nan 8.230 nan 0.000 0.492 243 R N 0.837 121.175 120.500 -0.270 0.000 2.066 243 R HA -0.112 4.219 4.340 -0.016 0.000 0.232 243 R C 2.144 178.323 176.300 -0.202 0.000 1.131 243 R CA 1.329 57.288 56.100 -0.235 0.000 0.955 243 R CB -0.350 29.805 30.300 -0.243 0.000 0.851 243 R HN 0.649 nan 8.270 nan 0.000 0.432 244 E N -0.031 120.044 120.200 -0.209 0.000 2.110 244 E HA -0.206 4.134 4.350 -0.016 0.000 0.193 244 E C 1.743 178.270 176.600 -0.121 0.000 0.988 244 E CA 1.007 57.354 56.400 -0.088 0.000 0.804 244 E CB -0.151 29.587 29.700 0.063 0.000 0.745 244 E HN 0.234 nan 8.360 nan 0.000 0.458 245 F N 1.237 120.939 119.950 -0.414 0.000 2.134 245 F HA -0.178 4.337 4.527 -0.020 0.000 0.299 245 F C 2.196 177.751 175.800 -0.407 0.000 1.097 245 F CA 1.186 58.731 58.000 -0.758 0.000 1.264 245 F CB 0.027 38.575 39.000 -0.754 0.000 1.001 245 F HN -0.069 nan 8.300 nan 0.000 0.479 246 M N 0.018 119.484 119.600 -0.223 0.000 2.374 246 M HA -0.151 4.319 4.480 -0.016 0.000 0.264 246 M C 2.029 178.183 176.300 -0.244 0.000 1.067 246 M CA 1.261 56.425 55.300 -0.228 0.000 1.103 246 M CB -1.176 31.330 32.600 -0.157 0.000 1.402 246 M HN 0.356 nan 8.290 nan 0.000 0.444 247 E N 0.021 120.089 120.200 -0.221 0.000 2.042 247 E HA 0.074 4.414 4.350 -0.016 0.000 0.189 247 E C 0.138 176.638 176.600 -0.167 0.000 0.974 247 E CA 0.707 57.012 56.400 -0.158 0.000 0.806 247 E CB 0.337 29.973 29.700 -0.108 0.000 0.769 247 E HN 0.316 nan 8.360 nan 0.000 0.451 248 A N 1.764 124.468 122.820 -0.194 0.000 3.030 248 A HA 0.390 4.700 4.320 -0.016 0.000 0.335 248 A C -2.656 174.770 177.584 -0.263 0.000 1.089 248 A CA -1.387 50.560 52.037 -0.149 0.000 0.807 248 A CB 0.428 19.418 19.000 -0.016 0.000 1.099 248 A HN 0.019 nan 8.150 nan 0.000 0.474 249 P HA 0.180 nan 4.420 nan 0.000 0.264 249 P C 0.075 177.237 177.300 -0.230 0.000 1.179 249 P CA 0.743 63.338 63.100 -0.841 0.000 0.763 249 P CB 0.801 32.093 31.700 -0.679 0.000 0.806 250 S N 1.946 117.686 115.700 0.068 0.000 2.537 250 S HA 0.254 4.714 4.470 -0.016 0.000 0.271 250 S C 0.184 175.112 174.600 0.545 0.000 1.148 250 S CA -0.626 57.774 58.200 0.333 0.000 0.868 250 S CB 0.639 64.093 63.200 0.424 0.000 1.115 250 S HN 0.220 nan 8.310 nan 0.000 0.461 251 L N 4.709 126.143 121.223 0.352 0.000 2.201 251 L HA 0.285 4.615 4.340 -0.016 0.000 0.212 251 L C 2.259 179.387 176.870 0.429 0.000 1.105 251 L CA 2.583 57.639 54.840 0.359 0.000 0.775 251 L CB -1.008 41.144 42.059 0.155 0.000 0.913 251 L HN 0.955 nan 8.230 nan 0.000 0.440 252 G N -1.149 107.835 108.800 0.306 0.000 2.499 252 G HA2 -0.318 3.632 3.960 -0.016 0.000 0.221 252 G HA3 -0.318 3.632 3.960 -0.016 0.000 0.221 252 G C 1.310 176.276 174.900 0.110 0.000 1.109 252 G CA 0.750 45.934 45.100 0.140 0.000 0.749 252 G HN 0.432 nan 8.290 nan 0.000 0.568 253 F N -0.589 119.500 119.950 0.232 0.000 2.699 253 F HA 0.230 4.751 4.527 -0.010 0.000 0.298 253 F C 1.413 177.065 175.800 -0.247 0.000 1.154 253 F CA 0.376 58.391 58.000 0.024 0.000 1.457 253 F CB 0.025 39.183 39.000 0.263 0.000 1.106 253 F HN 0.100 nan 8.300 nan 0.000 0.585 254 F N -0.571 119.508 119.950 0.215 0.000 2.682 254 F HA 0.222 4.738 4.527 -0.019 0.000 0.308 254 F C 0.585 176.395 175.800 0.017 0.000 1.093 254 F CA -0.337 57.723 58.000 0.100 0.000 1.244 254 F CB -0.110 38.940 39.000 0.083 0.000 1.052 254 F HN -0.387 nan 8.300 nan 0.000 0.573 255 K N 1.549 122.033 120.400 0.139 0.000 2.185 255 K HA 0.356 4.667 4.320 -0.016 0.000 0.269 255 K C -2.588 173.992 176.600 -0.033 0.000 0.987 255 K CA -1.894 54.418 56.287 0.041 0.000 0.865 255 K CB 0.884 33.389 32.500 0.010 0.000 1.090 255 K HN -0.239 nan 8.250 nan 0.000 0.450 256 P HA -0.061 nan 4.420 nan 0.000 0.263 256 P C -0.927 176.336 177.300 -0.062 0.000 1.195 256 P CA -0.002 63.080 63.100 -0.031 0.000 0.762 256 P CB 0.394 32.100 31.700 0.010 0.000 0.799 257 K N 2.856 123.219 120.400 -0.062 0.000 2.448 257 K HA 0.051 4.361 4.320 -0.016 0.000 0.278 257 K C 0.325 176.943 176.600 0.031 0.000 1.009 257 K CA 0.281 56.532 56.287 -0.060 0.000 0.995 257 K CB -0.190 32.276 32.500 -0.058 0.000 0.917 257 K HN 0.592 nan 8.250 nan 0.000 0.481 258 H N 2.766 121.821 119.070 -0.025 0.000 2.964 258 H HA -0.022 4.525 4.556 -0.016 0.000 0.328 258 H C -1.106 174.211 175.328 -0.018 0.000 1.030 258 H CA -1.380 54.658 56.048 -0.016 0.000 1.445 258 H CB 0.677 30.430 29.762 -0.015 0.000 1.449 258 H HN 0.392 nan 8.280 nan 0.000 0.581 259 P HA -0.215 nan 4.420 nan 0.000 0.217 259 P C 0.350 177.658 177.300 0.013 0.000 1.148 259 P CA 0.749 63.868 63.100 0.031 0.000 0.834 259 P CB 0.166 31.868 31.700 0.003 0.000 0.783 260 L N -0.811 120.419 121.223 0.012 0.000 3.854 260 L HA -0.229 4.101 4.340 -0.016 0.000 0.460 260 L C -0.086 176.773 176.870 -0.018 0.000 1.228 260 L CA 0.568 55.407 54.840 -0.001 0.000 0.760 260 L CB -2.002 40.068 42.059 0.019 0.000 1.597 260 L HN 0.148 nan 8.230 nan 0.000 0.852 261 E N 0.501 120.685 120.200 -0.028 0.000 2.461 261 E HA 0.341 4.681 4.350 -0.016 0.000 0.263 261 E C 0.484 177.065 176.600 -0.032 0.000 1.143 261 E CA 0.842 57.225 56.400 -0.029 0.000 0.994 261 E CB 0.763 30.446 29.700 -0.029 0.000 0.973 261 E HN 0.508 nan 8.360 nan 0.000 0.457 262 I N 0.557 121.105 120.570 -0.037 0.000 2.828 262 I HA 0.145 4.305 4.170 -0.016 0.000 0.302 262 I C -0.844 175.243 176.117 -0.050 0.000 1.101 262 I CA -0.926 60.347 61.300 -0.046 0.000 1.031 262 I CB 1.481 39.446 38.000 -0.058 0.000 1.231 262 I HN 0.539 nan 8.210 nan 0.000 0.427 263 E N 7.858 128.026 120.200 -0.053 0.000 2.316 263 E HA 0.188 4.528 4.350 -0.016 0.000 0.275 263 E C -2.298 174.252 176.600 -0.082 0.000 1.029 263 E CA -1.693 54.677 56.400 -0.051 0.000 0.871 263 E CB 1.012 30.687 29.700 -0.041 0.000 1.022 263 E HN 0.398 nan 8.360 nan 0.000 0.418 264 P HA -0.244 nan 4.420 nan 0.000 0.218 264 P C 1.057 178.247 177.300 -0.182 0.000 1.146 264 P CA 1.395 64.429 63.100 -0.109 0.000 0.820 264 P CB 0.446 32.159 31.700 0.022 0.000 0.778 265 E N 0.793 120.933 120.200 -0.101 0.000 2.031 265 E HA -0.184 4.156 4.350 -0.016 0.000 0.193 265 E C 2.413 178.933 176.600 -0.132 0.000 0.994 265 E CA 1.248 57.593 56.400 -0.091 0.000 0.800 265 E CB -0.839 28.834 29.700 -0.045 0.000 0.752 265 E HN 0.053 nan 8.360 nan 0.000 0.447 266 R N -0.279 120.148 120.500 -0.122 0.000 2.096 266 R HA -0.140 4.190 4.340 -0.016 0.000 0.235 266 R C 2.344 178.533 176.300 -0.185 0.000 1.127 266 R CA 1.384 57.413 56.100 -0.119 0.000 0.968 266 R CB -0.432 29.815 30.300 -0.089 0.000 0.861 266 R HN 0.304 nan 8.270 nan 0.000 0.440 267 L N 1.426 122.482 121.223 -0.278 0.000 2.046 267 L HA -0.162 4.168 4.340 -0.016 0.000 0.208 267 L C 2.591 179.100 176.870 -0.602 0.000 1.077 267 L CA 1.802 56.388 54.840 -0.423 0.000 0.747 267 L CB -0.571 41.164 42.059 -0.540 0.000 0.896 267 L HN 0.137 nan 8.230 nan 0.000 0.432 268 R N -0.488 119.591 120.500 -0.700 0.000 2.091 268 R HA -0.198 4.132 4.340 -0.016 0.000 0.238 268 R C 2.332 178.541 176.300 -0.153 0.000 1.136 268 R CA 1.762 57.581 56.100 -0.468 0.000 0.959 268 R CB -0.143 30.061 30.300 -0.161 0.000 0.856 268 R HN 0.357 nan 8.270 nan 0.000 0.437 269 K N 0.223 120.546 120.400 -0.128 0.000 2.057 269 K HA -0.138 4.172 4.320 -0.016 0.000 0.207 269 K C 2.169 178.739 176.600 -0.049 0.000 1.049 269 K CA 1.703 57.954 56.287 -0.059 0.000 0.931 269 K CB -0.190 32.278 32.500 -0.054 0.000 0.714 269 K HN 0.247 nan 8.250 nan 0.000 0.440 270 I N 0.763 121.285 120.570 -0.080 0.000 2.127 270 I HA -0.304 3.856 4.170 -0.016 0.000 0.241 270 I C 2.214 178.323 176.117 -0.013 0.000 1.075 270 I CA 1.218 62.488 61.300 -0.050 0.000 1.334 270 I CB -0.348 37.609 38.000 -0.071 0.000 1.040 270 I HN -0.060 nan 8.210 nan 0.000 0.405 271 V N 0.533 120.443 119.914 -0.006 0.000 2.469 271 V HA -0.298 3.812 4.120 -0.016 0.000 0.251 271 V C 2.410 178.552 176.094 0.081 0.000 1.064 271 V CA 1.989 64.335 62.300 0.078 0.000 1.066 271 V CB -0.719 31.227 31.823 0.204 0.000 0.667 271 V HN 0.486 nan 8.190 nan 0.000 0.461 272 E N 0.192 120.427 120.200 0.058 0.000 2.072 272 E HA -0.220 4.120 4.350 -0.016 0.000 0.190 272 E C 2.205 178.829 176.600 0.040 0.000 0.982 272 E CA 1.213 57.647 56.400 0.056 0.000 0.803 272 E CB -0.026 29.700 29.700 0.043 0.000 0.755 272 E HN 0.710 nan 8.360 nan 0.000 0.453 273 E N 0.046 120.261 120.200 0.025 0.000 2.153 273 E HA -0.167 4.174 4.350 -0.016 0.000 0.194 273 E C 2.157 178.774 176.600 0.027 0.000 0.988 273 E CA 0.731 57.142 56.400 0.020 0.000 0.811 273 E CB 0.035 29.739 29.700 0.008 0.000 0.746 273 E HN 0.169 nan 8.360 nan 0.000 0.466 274 R N -0.526 119.995 120.500 0.035 0.000 2.153 274 R HA 0.010 4.340 4.340 -0.016 0.000 0.218 274 R C 1.463 177.794 176.300 0.052 0.000 1.072 274 R CA 0.671 56.796 56.100 0.043 0.000 0.990 274 R CB 0.030 30.360 30.300 0.050 0.000 0.889 274 R HN 0.260 nan 8.270 nan 0.000 0.452 275 G N 1.833 110.668 108.800 0.059 0.000 2.179 275 G HA2 -0.313 3.637 3.960 -0.016 0.000 0.257 275 G HA3 -0.313 3.637 3.960 -0.016 0.000 0.257 275 G C 0.288 175.233 174.900 0.075 0.000 1.010 275 G CA 0.890 46.027 45.100 0.062 0.000 0.736 275 G HN 0.499 nan 8.290 nan 0.000 0.513 276 T N -2.697 111.909 114.554 0.087 0.000 2.923 276 T HA 0.809 5.149 4.350 -0.016 0.000 0.281 276 T C 0.262 175.038 174.700 0.127 0.000 0.995 276 T CA 0.087 62.249 62.100 0.103 0.000 0.985 276 T CB 2.273 71.200 68.868 0.099 0.000 1.114 276 T HN 1.624 nan 8.240 nan 0.000 0.548 277 A N 1.209 124.120 122.820 0.153 0.000 2.260 277 A HA 0.631 4.941 4.320 -0.016 0.000 0.312 277 A C -0.387 177.348 177.584 0.252 0.000 1.321 277 A CA -0.706 51.455 52.037 0.207 0.000 0.928 277 A CB -0.029 19.106 19.000 0.225 0.000 1.158 277 A HN 0.756 nan 8.150 nan 0.000 0.542 278 V N 4.370 124.422 119.914 0.228 0.000 2.384 278 V HA 0.706 4.816 4.120 -0.016 0.000 0.287 278 V C -0.576 175.647 176.094 0.215 0.000 1.020 278 V CA -0.221 62.170 62.300 0.153 0.000 0.850 278 V CB 0.284 32.200 31.823 0.154 0.000 0.987 278 V HN 0.862 nan 8.190 nan 0.000 0.436 279 F N 2.739 122.755 119.950 0.109 0.000 2.686 279 F HA 0.993 5.511 4.527 -0.016 0.000 0.311 279 F C -0.510 175.411 175.800 0.202 0.000 1.128 279 F CA -1.180 56.880 58.000 0.100 0.000 0.946 279 F CB 1.505 40.549 39.000 0.073 0.000 1.336 279 F HN 0.591 nan 8.300 nan 0.000 0.457 280 A N 0.955 124.020 122.820 0.408 0.000 2.454 280 A HA 0.795 5.105 4.320 -0.016 0.000 0.302 280 A C -1.852 176.007 177.584 0.459 0.000 1.079 280 A CA -0.960 51.297 52.037 0.366 0.000 0.731 280 A CB 1.772 20.928 19.000 0.261 0.000 1.299 280 A HN 0.903 nan 8.150 nan 0.000 0.413 281 V N 2.097 122.293 119.914 0.471 0.000 2.350 281 V HA 0.414 4.524 4.120 -0.016 0.000 0.276 281 V C 0.184 176.504 176.094 0.376 0.000 1.028 281 V CA -0.370 62.182 62.300 0.421 0.000 0.860 281 V CB 1.043 33.104 31.823 0.397 0.000 0.990 281 V HN 0.849 nan 8.190 nan 0.000 0.453 282 K N 6.112 126.665 120.400 0.256 0.000 2.274 282 K HA 0.727 5.037 4.320 -0.016 0.000 0.262 282 K C -1.156 175.519 176.600 0.124 0.000 0.961 282 K CA -0.462 55.827 56.287 0.002 0.000 0.833 282 K CB 1.305 33.706 32.500 -0.166 0.000 1.102 282 K HN 0.589 nan 8.250 nan 0.000 0.436 283 F N -0.354 119.579 119.950 -0.028 0.000 2.692 283 F HA 0.555 5.072 4.527 -0.017 0.000 0.320 283 F C -0.789 175.221 175.800 0.350 0.000 1.123 283 F CA -1.552 56.523 58.000 0.125 0.000 0.961 283 F CB 0.906 39.944 39.000 0.063 0.000 1.383 283 F HN 0.211 nan 8.300 nan 0.000 0.483 284 R N 1.520 122.335 120.500 0.524 0.000 2.340 284 R HA 0.224 4.554 4.340 -0.016 0.000 0.300 284 R C -0.361 175.968 176.300 0.048 0.000 1.069 284 R CA -0.823 55.407 56.100 0.217 0.000 0.984 284 R CB 1.120 31.524 30.300 0.173 0.000 1.003 284 R HN 0.638 nan 8.270 nan 0.000 0.459 285 K N 4.794 125.105 120.400 -0.148 0.000 2.447 285 K HA 0.080 4.390 4.320 -0.016 0.000 0.281 285 K C -2.123 174.458 176.600 -0.032 0.000 1.031 285 K CA -1.187 55.026 56.287 -0.123 0.000 1.019 285 K CB 0.459 32.857 32.500 -0.169 0.000 0.918 285 K HN 0.213 nan 8.250 nan 0.000 0.476 286 P HA -0.001 nan 4.420 nan 0.000 0.269 286 P C -1.016 176.276 177.300 -0.014 0.000 1.209 286 P CA -0.153 62.962 63.100 0.023 0.000 0.776 286 P CB 0.508 32.234 31.700 0.043 0.000 0.876 287 D N 2.582 122.971 120.400 -0.019 0.000 2.619 287 D HA 0.194 4.824 4.640 -0.016 0.000 0.224 287 D C -0.216 176.070 176.300 -0.023 0.000 1.133 287 D CA -0.038 53.945 54.000 -0.028 0.000 1.017 287 D CB -1.029 39.750 40.800 -0.036 0.000 1.077 287 D HN 0.230 nan 8.370 nan 0.000 0.503 288 I N -1.601 118.960 120.570 -0.014 0.000 3.145 288 I HA 0.575 4.735 4.170 -0.016 0.000 0.313 288 I C -0.052 176.073 176.117 0.014 0.000 1.122 288 I CA -1.470 59.825 61.300 -0.008 0.000 0.987 288 I CB 1.639 39.635 38.000 -0.007 0.000 1.236 288 I HN -0.134 nan 8.210 nan 0.000 0.453 289 V N -0.297 119.633 119.914 0.028 0.000 2.881 289 V HA 0.263 4.373 4.120 -0.016 0.000 0.303 289 V C 0.702 176.864 176.094 0.113 0.000 1.070 289 V CA 0.088 62.426 62.300 0.065 0.000 1.074 289 V CB 0.879 32.742 31.823 0.067 0.000 1.012 289 V HN 0.857 nan 8.190 nan 0.000 0.482 290 D N 1.593 122.097 120.400 0.173 0.000 2.172 290 D HA -0.188 4.442 4.640 -0.016 0.000 0.196 290 D C 1.551 178.026 176.300 0.292 0.000 0.999 290 D CA 2.140 56.331 54.000 0.319 0.000 0.856 290 D CB -0.169 40.782 40.800 0.251 0.000 0.934 290 D HN 0.834 nan 8.370 nan 0.000 0.453 291 D N -0.457 120.061 120.400 0.196 0.000 2.263 291 D HA -0.061 4.569 4.640 -0.016 0.000 0.208 291 D C 1.475 177.834 176.300 0.098 0.000 0.971 291 D CA 0.572 54.701 54.000 0.216 0.000 0.867 291 D CB -0.011 40.917 40.800 0.212 0.000 0.929 291 D HN 0.226 nan 8.370 nan 0.000 0.492 292 N N -0.383 118.356 118.700 0.065 0.000 2.482 292 N HA -0.004 4.726 4.740 -0.016 0.000 0.179 292 N C 1.725 177.219 175.510 -0.025 0.000 1.039 292 N CA -0.065 52.978 53.050 -0.012 0.000 0.884 292 N CB -0.033 38.450 38.487 -0.007 0.000 1.113 292 N HN 0.127 nan 8.380 nan 0.000 0.440 293 L N 0.860 122.095 121.223 0.021 0.000 1.961 293 L HA -0.094 4.236 4.340 -0.016 0.000 0.210 293 L C 1.867 178.658 176.870 -0.133 0.000 1.072 293 L CA 1.746 56.552 54.840 -0.057 0.000 0.749 293 L CB -1.034 40.974 42.059 -0.085 0.000 0.889 293 L HN 0.030 nan 8.230 nan 0.000 0.432 294 Y N -0.137 120.116 120.300 -0.080 0.000 2.207 294 Y HA -0.152 4.389 4.550 -0.016 0.000 0.287 294 Y C -0.350 175.421 175.900 -0.215 0.000 1.156 294 Y CA 1.851 59.866 58.100 -0.142 0.000 1.182 294 Y CB -2.118 36.365 38.460 0.038 0.000 0.979 294 Y HN 0.333 nan 8.280 nan 0.000 0.521 295 P HA -0.138 nan 4.420 nan 0.000 0.221 295 P C 1.121 178.313 177.300 -0.180 0.000 1.150 295 P CA 1.622 64.603 63.100 -0.199 0.000 0.800 295 P CB 0.011 31.442 31.700 -0.450 0.000 0.787 296 Q N -0.910 118.784 119.800 -0.177 0.000 2.123 296 Q HA -0.042 4.289 4.340 -0.016 0.000 0.199 296 Q C 2.091 177.973 176.000 -0.197 0.000 0.966 296 Q CA 0.992 56.700 55.803 -0.158 0.000 0.845 296 Q CB -0.558 28.107 28.738 -0.121 0.000 0.907 296 Q HN 0.284 nan 8.270 nan 0.000 0.439 297 L N 0.654 121.677 121.223 -0.334 0.000 2.083 297 L HA -0.215 4.115 4.340 -0.016 0.000 0.209 297 L C 2.132 178.704 176.870 -0.496 0.000 1.083 297 L CA 1.270 55.807 54.840 -0.505 0.000 0.752 297 L CB -0.383 41.061 42.059 -1.025 0.000 0.899 297 L HN 0.273 nan 8.230 nan 0.000 0.433 298 E N -0.125 119.809 120.200 -0.444 0.000 2.077 298 E HA -0.269 4.072 4.350 -0.016 0.000 0.193 298 E C 2.224 178.828 176.600 0.006 0.000 0.989 298 E CA 1.261 57.617 56.400 -0.073 0.000 0.800 298 E CB -0.114 29.612 29.700 0.044 0.000 0.746 298 E HN 0.388 nan 8.360 nan 0.000 0.452 299 R N 1.160 121.635 120.500 -0.042 0.000 2.062 299 R HA -0.111 4.219 4.340 -0.016 0.000 0.231 299 R C 2.323 178.641 176.300 0.030 0.000 1.136 299 R CA 1.521 57.618 56.100 -0.006 0.000 0.948 299 R CB -0.378 29.895 30.300 -0.046 0.000 0.845 299 R HN 0.115 nan 8.270 nan 0.000 0.430 300 A N 0.347 123.163 122.820 -0.007 0.000 1.908 300 A HA -0.202 4.108 4.320 -0.016 0.000 0.218 300 A C 2.320 180.001 177.584 0.161 0.000 1.181 300 A CA 2.042 54.094 52.037 0.025 0.000 0.627 300 A CB -0.994 17.973 19.000 -0.055 0.000 0.818 300 A HN 0.532 nan 8.150 nan 0.000 0.445 301 S N -1.162 114.648 115.700 0.184 0.000 2.368 301 S HA -0.174 4.286 4.470 -0.016 0.000 0.225 301 S C 2.224 177.052 174.600 0.381 0.000 1.030 301 S CA 1.499 59.901 58.200 0.337 0.000 0.999 301 S CB -0.333 63.052 63.200 0.308 0.000 0.844 301 S HN 0.629 nan 8.310 nan 0.000 0.459 302 R N 0.490 121.136 120.500 0.244 0.000 2.066 302 R HA -0.028 4.302 4.340 -0.016 0.000 0.232 302 R C 2.143 178.593 176.300 0.250 0.000 1.131 302 R CA 1.209 57.445 56.100 0.226 0.000 0.955 302 R CB -0.144 30.234 30.300 0.131 0.000 0.851 302 R HN 0.168 nan 8.270 nan 0.000 0.432 303 K N 0.725 121.241 120.400 0.193 0.000 2.044 303 K HA -0.167 4.143 4.320 -0.016 0.000 0.210 303 K C 2.060 178.728 176.600 0.115 0.000 1.049 303 K CA 1.493 57.885 56.287 0.175 0.000 0.927 303 K CB -0.436 32.186 32.500 0.203 0.000 0.713 303 K HN 0.347 nan 8.250 nan 0.000 0.443 304 I N -0.218 120.452 120.570 0.166 0.000 2.439 304 I HA -0.207 3.953 4.170 -0.016 0.000 0.251 304 I C 2.236 178.355 176.117 0.003 0.000 1.139 304 I CA 0.595 61.891 61.300 -0.007 0.000 1.438 304 I CB -0.200 37.808 38.000 0.013 0.000 1.085 304 I HN -0.047 nan 8.210 nan 0.000 0.427 305 F N 2.061 122.068 119.950 0.095 0.000 2.146 305 F HA -0.202 4.315 4.527 -0.016 0.000 0.298 305 F C 2.361 178.184 175.800 0.037 0.000 1.096 305 F CA 1.712 59.785 58.000 0.121 0.000 1.275 305 F CB -0.095 39.034 39.000 0.215 0.000 1.008 305 F HN 0.037 nan 8.300 nan 0.000 0.480 306 E N -0.674 119.645 120.200 0.199 0.000 2.208 306 E HA -0.196 4.144 4.350 -0.016 0.000 0.193 306 E C 1.942 178.501 176.600 -0.070 0.000 0.988 306 E CA 1.060 57.508 56.400 0.080 0.000 0.828 306 E CB -0.464 29.311 29.700 0.125 0.000 0.763 306 E HN 0.542 nan 8.360 nan 0.000 0.478 307 F N 1.688 121.447 119.950 -0.319 0.000 2.128 307 F HA -0.097 4.420 4.527 -0.017 0.000 0.295 307 F C 1.832 177.470 175.800 -0.271 0.000 1.100 307 F CA 1.154 58.878 58.000 -0.460 0.000 1.260 307 F CB -0.236 38.159 39.000 -1.008 0.000 1.009 307 F HN -0.120 nan 8.300 nan 0.000 0.476 308 L N 0.660 121.644 121.223 -0.398 0.000 2.012 308 L HA -0.240 4.090 4.340 -0.016 0.000 0.210 308 L C 2.622 179.308 176.870 -0.307 0.000 1.073 308 L CA 2.168 56.807 54.840 -0.334 0.000 0.748 308 L CB -1.044 40.849 42.059 -0.278 0.000 0.891 308 L HN 0.364 nan 8.230 nan 0.000 0.431 309 E N 0.989 120.974 120.200 -0.358 0.000 2.106 309 E HA -0.251 4.089 4.350 -0.016 0.000 0.192 309 E C 2.095 178.563 176.600 -0.220 0.000 0.984 309 E CA 1.088 57.326 56.400 -0.270 0.000 0.806 309 E CB -0.351 29.216 29.700 -0.222 0.000 0.750 309 E HN 0.578 nan 8.360 nan 0.000 0.458 310 R N 0.775 121.144 120.500 -0.218 0.000 2.235 310 R HA 0.008 4.338 4.340 -0.016 0.000 0.213 310 R C 1.421 177.559 176.300 -0.270 0.000 1.059 310 R CA 1.197 57.187 56.100 -0.184 0.000 0.997 310 R CB -0.016 30.215 30.300 -0.115 0.000 0.884 310 R HN 0.022 nan 8.270 nan 0.000 0.462 311 E N 1.176 121.132 120.200 -0.406 0.000 2.489 311 E HA 0.034 4.374 4.350 -0.016 0.000 0.193 311 E C -0.614 175.576 176.600 -0.683 0.000 1.057 311 E CA 0.094 56.194 56.400 -0.500 0.000 0.866 311 E CB -0.176 29.165 29.700 -0.598 0.000 0.916 311 E HN 0.518 nan 8.360 nan 0.000 0.500 312 N N -1.520 116.884 118.700 -0.494 0.000 2.818 312 N HA -0.210 4.520 4.740 -0.016 0.000 0.250 312 N C -0.384 174.825 175.510 -0.501 0.000 1.108 312 N CA 0.486 53.265 53.050 -0.451 0.000 0.745 312 N CB -1.448 36.791 38.487 -0.414 0.000 1.104 312 N HN 0.114 nan 8.380 nan 0.000 0.557 313 F N 0.524 120.374 119.950 -0.167 0.000 2.732 313 F HA 0.345 4.861 4.527 -0.017 0.000 0.303 313 F C 1.002 176.746 175.800 -0.095 0.000 1.110 313 F CA 0.036 57.968 58.000 -0.114 0.000 1.355 313 F CB -0.037 38.888 39.000 -0.126 0.000 1.081 313 F HN 0.077 nan 8.300 nan 0.000 0.565 314 M N 0.469 120.061 119.600 -0.013 0.000 2.852 314 M HA -0.187 4.283 4.480 -0.016 0.000 0.176 314 M C -2.529 173.765 176.300 -0.010 0.000 1.160 314 M CA -0.296 54.992 55.300 -0.019 0.000 0.702 314 M CB -1.662 30.945 32.600 0.012 0.000 1.193 314 M HN -0.141 nan 8.290 nan 0.000 0.775 315 P HA 0.134 nan 4.420 nan 0.000 0.269 315 P C 0.310 177.660 177.300 0.083 0.000 1.209 315 P CA 0.061 63.063 63.100 -0.164 0.000 0.776 315 P CB 0.759 31.926 31.700 -0.889 0.000 0.876 316 L N 1.536 122.891 121.223 0.220 0.000 2.416 316 L HA 0.267 4.597 4.340 -0.016 0.000 0.188 316 L C 1.192 178.269 176.870 0.345 0.000 1.145 316 L CA 0.790 55.774 54.840 0.239 0.000 0.826 316 L CB -0.078 42.068 42.059 0.144 0.000 1.064 316 L HN 0.340 nan 8.230 nan 0.000 0.490 317 R N -1.219 119.472 120.500 0.319 0.000 2.781 317 R HA 0.476 4.806 4.340 -0.016 0.000 0.269 317 R C -1.159 175.260 176.300 0.199 0.000 1.025 317 R CA -0.429 55.782 56.100 0.185 0.000 0.914 317 R CB 2.192 32.513 30.300 0.035 0.000 1.236 317 R HN 0.181 nan 8.270 nan 0.000 0.465 318 S N -0.282 115.422 115.700 0.007 0.000 2.709 318 S HA 0.974 5.434 4.470 -0.016 0.000 0.302 318 S C -0.951 173.530 174.600 -0.198 0.000 1.127 318 S CA -0.424 57.729 58.200 -0.079 0.000 0.905 318 S CB 2.482 65.713 63.200 0.053 0.000 1.151 318 S HN 0.843 nan 8.310 nan 0.000 0.510 319 A N 0.122 122.770 122.820 -0.287 0.000 2.511 319 A HA 0.860 5.170 4.320 -0.016 0.000 0.293 319 A C -1.756 175.716 177.584 -0.187 0.000 1.098 319 A CA -0.741 51.104 52.037 -0.319 0.000 0.643 319 A CB 0.515 19.348 19.000 -0.277 0.000 1.302 319 A HN 1.988 nan 8.150 nan 0.000 0.446 320 F N -1.761 118.152 119.950 -0.061 0.000 2.719 320 F HA 0.873 5.390 4.527 -0.016 0.000 0.309 320 F C -1.035 174.789 175.800 0.040 0.000 1.138 320 F CA -0.875 57.118 58.000 -0.011 0.000 0.943 320 F CB 1.482 40.489 39.000 0.012 0.000 1.304 320 F HN 0.681 nan 8.300 nan 0.000 0.445 321 K N 1.640 122.262 120.400 0.371 0.000 2.543 321 K HA 0.820 5.130 4.320 -0.016 0.000 0.255 321 K C -1.882 174.872 176.600 0.256 0.000 0.934 321 K CA -0.607 55.850 56.287 0.284 0.000 0.810 321 K CB 2.455 35.043 32.500 0.146 0.000 1.315 321 K HN 1.226 nan 8.250 nan 0.000 0.433 322 A N 1.865 124.786 122.820 0.170 0.000 2.337 322 A HA 0.817 5.127 4.320 -0.016 0.000 0.331 322 A C -0.836 176.825 177.584 0.128 0.000 1.137 322 A CA -0.456 51.614 52.037 0.054 0.000 0.807 322 A CB 1.500 20.424 19.000 -0.127 0.000 1.250 322 A HN 0.636 nan 8.150 nan 0.000 0.468 323 S N -0.752 115.004 115.700 0.093 0.000 2.732 323 S HA 0.370 4.830 4.470 -0.016 0.000 0.293 323 S C 0.448 175.060 174.600 0.020 0.000 1.159 323 S CA -0.599 57.663 58.200 0.104 0.000 0.847 323 S CB 1.276 64.591 63.200 0.193 0.000 1.169 323 S HN 0.699 nan 8.310 nan 0.000 0.501 324 E N 1.708 121.913 120.200 0.008 0.000 2.077 324 E HA -0.169 4.171 4.350 -0.016 0.000 0.193 324 E C 1.734 178.257 176.600 -0.129 0.000 0.989 324 E CA 1.582 57.958 56.400 -0.041 0.000 0.800 324 E CB -0.186 29.496 29.700 -0.029 0.000 0.746 324 E HN 0.779 nan 8.360 nan 0.000 0.452 325 E N -0.241 119.854 120.200 -0.174 0.000 2.012 325 E HA -0.044 4.297 4.350 -0.016 0.000 0.192 325 E C 0.491 176.686 176.600 -0.675 0.000 0.977 325 E CA 0.574 56.684 56.400 -0.483 0.000 0.832 325 E CB -0.318 29.121 29.700 -0.435 0.000 0.790 325 E HN 0.024 nan 8.360 nan 0.000 0.466 326 F N -0.024 119.850 119.950 -0.127 0.000 2.585 326 F HA 0.526 5.043 4.527 -0.017 0.000 0.350 326 F C -0.157 175.363 175.800 -0.467 0.000 1.074 326 F CA -1.299 56.496 58.000 -0.341 0.000 1.032 326 F CB 1.316 40.020 39.000 -0.492 0.000 1.330 326 F HN 0.137 nan 8.300 nan 0.000 0.495 327 C N 0.295 119.209 119.300 -0.644 0.000 2.563 327 C HA 0.682 5.132 4.460 -0.016 0.000 0.314 327 C C -1.423 173.107 174.990 -0.767 0.000 1.199 327 C CA -1.065 57.536 59.018 -0.694 0.000 1.564 327 C CB 0.744 27.828 27.740 -1.093 0.000 2.173 327 C HN 0.563 nan 8.230 nan 0.000 0.485 328 Y N 2.145 122.375 120.300 -0.116 0.000 2.391 328 Y HA 0.649 5.189 4.550 -0.016 0.000 0.341 328 Y C -0.108 175.862 175.900 0.117 0.000 0.965 328 Y CA -0.863 57.254 58.100 0.030 0.000 1.067 328 Y CB 0.814 39.289 38.460 0.025 0.000 1.199 328 Y HN 0.382 nan 8.280 nan 0.000 0.450 329 L N 5.370 126.783 121.223 0.317 0.000 2.276 329 L HA 0.482 4.812 4.340 -0.016 0.000 0.286 329 L C -1.095 175.657 176.870 -0.196 0.000 1.024 329 L CA -0.681 54.238 54.840 0.131 0.000 0.826 329 L CB 0.713 42.972 42.059 0.335 0.000 1.211 329 L HN 0.441 nan 8.230 nan 0.000 0.422 330 L N 4.034 124.979 121.223 -0.464 0.000 2.325 330 L HA 0.604 4.934 4.340 -0.016 0.000 0.279 330 L C -0.574 175.671 176.870 -1.042 0.000 1.054 330 L CA 0.173 54.697 54.840 -0.526 0.000 0.804 330 L CB 1.107 43.019 42.059 -0.244 0.000 1.200 330 L HN 0.226 nan 8.230 nan 0.000 0.436 331 F N -0.096 119.647 119.950 -0.345 0.000 2.613 331 F HA 0.577 5.094 4.527 -0.016 0.000 0.310 331 F C -0.275 175.281 175.800 -0.407 0.000 1.085 331 F CA -0.792 56.954 58.000 -0.423 0.000 0.945 331 F CB 1.981 40.511 39.000 -0.783 0.000 1.298 331 F HN 0.407 nan 8.300 nan 0.000 0.455 332 E N 1.459 121.673 120.200 0.024 0.000 2.263 332 E HA 0.656 4.996 4.350 -0.016 0.000 0.268 332 E C -1.932 174.735 176.600 0.112 0.000 0.884 332 E CA -0.376 56.056 56.400 0.054 0.000 0.766 332 E CB 1.603 31.342 29.700 0.065 0.000 1.196 332 E HN 0.750 nan 8.360 nan 0.000 0.416 333 C N 3.308 122.691 119.300 0.138 0.000 2.614 333 C HA 0.296 4.746 4.460 -0.016 0.000 0.320 333 C C 1.242 176.310 174.990 0.130 0.000 1.200 333 C CA -0.507 58.597 59.018 0.143 0.000 1.700 333 C CB 1.827 29.683 27.740 0.193 0.000 2.275 333 C HN 0.894 nan 8.230 nan 0.000 0.492 334 Q N 0.634 120.501 119.800 0.111 0.000 2.245 334 Q HA 0.109 4.439 4.340 -0.016 0.000 0.201 334 Q C 0.055 176.118 176.000 0.105 0.000 0.955 334 Q CA 0.914 56.772 55.803 0.093 0.000 0.870 334 Q CB 0.194 28.973 28.738 0.069 0.000 0.945 334 Q HN 0.576 nan 8.270 nan 0.000 0.461 335 I N 1.607 122.263 120.570 0.144 0.000 2.307 335 I HA 0.101 4.261 4.170 -0.016 0.000 0.287 335 I C 0.767 177.006 176.117 0.202 0.000 1.054 335 I CA 0.125 61.528 61.300 0.171 0.000 1.218 335 I CB 1.083 39.203 38.000 0.201 0.000 1.398 335 I HN 0.042 nan 8.210 nan 0.000 0.475 336 K N 3.671 124.154 120.400 0.138 0.000 2.217 336 K HA -0.027 4.283 4.320 -0.016 0.000 0.202 336 K C 0.462 177.128 176.600 0.109 0.000 1.051 336 K CA 0.884 57.234 56.287 0.105 0.000 0.952 336 K CB 0.491 33.040 32.500 0.082 0.000 0.736 336 K HN 0.587 nan 8.250 nan 0.000 0.453 337 E N 0.594 120.878 120.200 0.140 0.000 2.343 337 E HA 0.251 4.591 4.350 -0.016 0.000 0.288 337 E C -1.830 174.854 176.600 0.140 0.000 0.907 337 E CA -0.353 56.137 56.400 0.149 0.000 0.792 337 E CB 1.279 31.035 29.700 0.092 0.000 1.275 337 E HN 0.037 nan 8.360 nan 0.000 0.402 338 I N 3.074 123.747 120.570 0.171 0.000 2.707 338 I HA 0.473 4.633 4.170 -0.016 0.000 0.309 338 I C 0.254 176.410 176.117 0.065 0.000 1.001 338 I CA -0.558 60.786 61.300 0.072 0.000 1.129 338 I CB 1.617 39.595 38.000 -0.038 0.000 1.308 338 I HN 0.793 nan 8.210 nan 0.000 0.466 339 S N 5.017 120.737 115.700 0.032 0.000 2.606 339 S HA 0.173 4.633 4.470 -0.016 0.000 0.257 339 S C 0.909 175.543 174.600 0.055 0.000 1.327 339 S CA -0.226 57.994 58.200 0.033 0.000 0.984 339 S CB 1.262 64.466 63.200 0.006 0.000 0.941 339 S HN 0.788 nan 8.310 nan 0.000 0.576 340 R N 0.136 120.671 120.500 0.058 0.000 2.055 340 R HA 0.117 4.447 4.340 -0.016 0.000 0.226 340 R C 0.376 176.771 176.300 0.159 0.000 1.135 340 R CA 1.193 57.348 56.100 0.091 0.000 0.959 340 R CB -0.914 29.435 30.300 0.081 0.000 0.854 340 R HN 0.730 nan 8.270 nan 0.000 0.431 341 V N 0.549 120.516 119.914 0.088 0.000 2.775 341 V HA 0.348 4.458 4.120 -0.016 0.000 0.299 341 V C -0.044 176.186 176.094 0.227 0.000 1.062 341 V CA -0.563 61.788 62.300 0.084 0.000 1.063 341 V CB 0.405 32.110 31.823 -0.197 0.000 0.994 341 V HN 0.266 nan 8.190 nan 0.000 0.483 342 F N 0.949 120.978 119.950 0.131 0.000 2.685 342 F HA 0.858 5.376 4.527 -0.016 0.000 0.315 342 F C -0.478 175.504 175.800 0.303 0.000 1.126 342 F CA -1.674 56.419 58.000 0.155 0.000 0.950 342 F CB 1.865 40.905 39.000 0.066 0.000 1.360 342 F HN 0.622 nan 8.300 nan 0.000 0.469 343 R N 1.687 122.373 120.500 0.310 0.000 2.387 343 R HA 0.621 4.951 4.340 -0.016 0.000 0.314 343 R C -1.112 175.387 176.300 0.331 0.000 0.958 343 R CA -0.846 55.406 56.100 0.253 0.000 0.846 343 R CB 2.115 32.603 30.300 0.313 0.000 1.147 343 R HN 0.931 nan 8.270 nan 0.000 0.447 344 R N 3.829 124.449 120.500 0.199 0.000 2.312 344 R HA 0.269 4.599 4.340 -0.016 0.000 0.311 344 R C -0.405 175.961 176.300 0.110 0.000 1.004 344 R CA -0.574 55.659 56.100 0.221 0.000 0.902 344 R CB 1.364 31.771 30.300 0.178 0.000 1.073 344 R HN 0.756 nan 8.270 nan 0.000 0.457 345 M N 3.778 123.287 119.600 -0.152 0.000 2.200 345 M HA 0.270 4.740 4.480 -0.016 0.000 0.355 345 M C -0.100 175.714 176.300 -0.811 0.000 1.283 345 M CA 0.253 55.026 55.300 -0.879 0.000 1.124 345 M CB 1.037 33.130 32.600 -0.846 0.000 1.625 345 M HN 0.872 nan 8.290 nan 0.000 0.463 346 G N 4.390 112.493 108.800 -1.162 0.000 2.795 346 G HA2 0.713 4.663 3.960 -0.016 0.000 0.267 346 G HA3 0.713 4.663 3.960 -0.016 0.000 0.267 346 G C -2.929 171.444 174.900 -0.877 0.000 1.362 346 G CA -1.059 43.142 45.100 -1.497 0.000 1.048 346 G HN 0.515 nan 8.290 nan 0.000 0.547 347 P HA 0.140 nan 4.420 nan 0.000 0.274 347 P C -0.710 176.496 177.300 -0.158 0.000 1.256 347 P CA -0.197 62.707 63.100 -0.326 0.000 0.795 347 P CB 0.924 32.488 31.700 -0.227 0.000 1.038 348 Q N -0.206 119.523 119.800 -0.117 0.000 2.340 348 Q HA 0.099 4.429 4.340 -0.016 0.000 0.249 348 Q C 1.233 177.256 176.000 0.038 0.000 0.957 348 Q CA -0.208 55.551 55.803 -0.073 0.000 0.882 348 Q CB 0.304 28.942 28.738 -0.167 0.000 1.235 348 Q HN 0.475 nan 8.270 nan 0.000 0.439 349 F N 1.506 121.506 119.950 0.083 0.000 2.192 349 F HA -0.223 4.294 4.527 -0.017 0.000 0.301 349 F C 1.334 177.216 175.800 0.138 0.000 1.079 349 F CA 1.635 59.739 58.000 0.173 0.000 1.303 349 F CB -0.309 38.714 39.000 0.038 0.000 1.024 349 F HN 0.564 nan 8.300 nan 0.000 0.494 350 E N -0.069 119.776 120.200 -0.592 0.000 2.268 350 E HA -0.192 4.148 4.350 -0.016 0.000 0.195 350 E C 0.317 176.847 176.600 -0.115 0.000 0.995 350 E CA 0.981 57.154 56.400 -0.379 0.000 0.836 350 E CB -0.722 28.632 29.700 -0.576 0.000 0.763 350 E HN 0.425 nan 8.360 nan 0.000 0.491 351 D N 2.212 122.556 120.400 -0.092 0.000 2.600 351 D HA -0.031 4.600 4.640 -0.016 0.000 0.226 351 D C 1.052 177.347 176.300 -0.009 0.000 1.119 351 D CA 0.028 53.996 54.000 -0.054 0.000 1.051 351 D CB -0.017 40.737 40.800 -0.075 0.000 1.106 351 D HN 0.158 nan 8.370 nan 0.000 0.491 352 E N 1.883 122.091 120.200 0.014 0.000 2.136 352 E HA -0.337 4.003 4.350 -0.016 0.000 0.202 352 E C 1.739 178.336 176.600 -0.006 0.000 1.019 352 E CA 1.086 57.501 56.400 0.025 0.000 0.819 352 E CB 0.230 29.949 29.700 0.031 0.000 0.739 352 E HN 0.310 nan 8.360 nan 0.000 0.458 353 R N 0.452 120.943 120.500 -0.016 0.000 2.082 353 R HA -0.131 4.199 4.340 -0.016 0.000 0.234 353 R C 2.185 178.466 176.300 -0.032 0.000 1.136 353 R CA 2.153 58.239 56.100 -0.023 0.000 0.935 353 R CB -0.193 30.092 30.300 -0.024 0.000 0.842 353 R HN 0.201 nan 8.270 nan 0.000 0.430 354 N N -0.234 118.442 118.700 -0.039 0.000 2.244 354 N HA -0.113 4.617 4.740 -0.016 0.000 0.183 354 N C 1.724 177.207 175.510 -0.045 0.000 1.016 354 N CA 1.279 54.301 53.050 -0.045 0.000 0.866 354 N CB -0.008 38.437 38.487 -0.070 0.000 0.980 354 N HN 0.093 nan 8.380 nan 0.000 0.430 355 V N 1.709 121.586 119.914 -0.061 0.000 2.343 355 V HA -0.208 3.902 4.120 -0.016 0.000 0.247 355 V C 2.497 178.501 176.094 -0.151 0.000 1.051 355 V CA 1.481 63.705 62.300 -0.127 0.000 1.036 355 V CB -0.375 31.384 31.823 -0.107 0.000 0.654 355 V HN 0.308 nan 8.190 nan 0.000 0.451 356 K N 0.026 120.366 120.400 -0.100 0.000 2.097 356 K HA -0.187 4.123 4.320 -0.016 0.000 0.205 356 K C 2.224 178.773 176.600 -0.086 0.000 1.050 356 K CA 1.404 57.630 56.287 -0.103 0.000 0.938 356 K CB -0.063 32.399 32.500 -0.064 0.000 0.718 356 K HN 0.410 nan 8.250 nan 0.000 0.442 357 K N -0.272 120.100 120.400 -0.046 0.000 2.057 357 K HA -0.148 4.162 4.320 -0.016 0.000 0.206 357 K C 1.989 178.583 176.600 -0.010 0.000 1.050 357 K CA 1.350 57.621 56.287 -0.027 0.000 0.935 357 K CB -0.252 32.245 32.500 -0.006 0.000 0.715 357 K HN 0.104 nan 8.250 nan 0.000 0.439 358 F N 1.730 121.577 119.950 -0.171 0.000 2.171 358 F HA -0.100 4.417 4.527 -0.016 0.000 0.300 358 F C 1.591 177.257 175.800 -0.222 0.000 1.090 358 F CA 1.240 59.125 58.000 -0.192 0.000 1.293 358 F CB -0.052 38.807 39.000 -0.234 0.000 1.013 358 F HN -0.106 nan 8.300 nan 0.000 0.486 359 L N -0.200 120.837 121.223 -0.310 0.000 2.492 359 L HA -0.052 4.278 4.340 -0.016 0.000 0.223 359 L C 2.360 179.066 176.870 -0.274 0.000 1.132 359 L CA 0.901 55.498 54.840 -0.406 0.000 0.850 359 L CB -0.747 41.060 42.059 -0.420 0.000 0.966 359 L HN 0.253 nan 8.230 nan 0.000 0.454 360 S N -1.227 114.354 115.700 -0.199 0.000 2.489 360 S HA -0.011 4.449 4.470 -0.016 0.000 0.228 360 S C 1.218 175.735 174.600 -0.138 0.000 0.995 360 S CA -0.056 58.062 58.200 -0.138 0.000 0.934 360 S CB -0.098 63.046 63.200 -0.094 0.000 0.771 360 S HN 0.207 nan 8.310 nan 0.000 0.522 361 R N 4.213 124.601 120.500 -0.187 0.000 2.421 361 R HA 0.115 4.446 4.340 -0.016 0.000 0.305 361 R C -0.267 175.939 176.300 -0.156 0.000 1.039 361 R CA 0.003 56.004 56.100 -0.164 0.000 1.003 361 R CB 0.061 30.233 30.300 -0.212 0.000 0.959 361 R HN 0.659 nan 8.270 nan 0.000 0.427 362 N N 4.351 122.987 118.700 -0.105 0.000 2.420 362 N HA 0.082 4.812 4.740 -0.016 0.000 0.262 362 N C -0.464 174.993 175.510 -0.087 0.000 1.144 362 N CA 0.008 53.003 53.050 -0.091 0.000 0.952 362 N CB 1.198 39.644 38.487 -0.068 0.000 1.081 362 N HN 0.339 nan 8.380 nan 0.000 0.480 363 R N 0.947 121.394 120.500 -0.089 0.000 2.892 363 R HA 0.574 4.904 4.340 -0.016 0.000 0.265 363 R C 0.675 176.927 176.300 -0.080 0.000 1.025 363 R CA -0.859 55.202 56.100 -0.065 0.000 0.982 363 R CB 1.381 31.651 30.300 -0.050 0.000 1.185 363 R HN 0.620 nan 8.270 nan 0.000 0.484 364 A N 0.825 123.579 122.820 -0.110 0.000 1.968 364 A HA 0.008 4.318 4.320 -0.016 0.000 0.217 364 A C 0.982 178.271 177.584 -0.492 0.000 1.169 364 A CA 1.147 52.984 52.037 -0.334 0.000 0.638 364 A CB -0.086 18.642 19.000 -0.453 0.000 0.812 364 A HN 0.603 nan 8.150 nan 0.000 0.446 365 F N -1.099 118.900 119.950 0.082 0.000 2.661 365 F HA 0.345 4.862 4.527 -0.016 0.000 0.306 365 F C 0.594 176.522 175.800 0.213 0.000 1.094 365 F CA 0.040 58.131 58.000 0.151 0.000 1.254 365 F CB 0.366 39.489 39.000 0.205 0.000 1.040 365 F HN 0.221 nan 8.300 nan 0.000 0.562 366 R N 1.927 122.579 120.500 0.253 0.000 1.654 366 R HA -0.118 4.212 4.340 -0.016 0.000 0.396 366 R C -3.072 173.421 176.300 0.321 0.000 1.258 366 R CA -0.353 55.885 56.100 0.230 0.000 1.036 366 R CB -0.910 29.529 30.300 0.231 0.000 3.126 366 R HN 0.045 nan 8.270 nan 0.000 0.490 367 P HA 0.220 nan 4.420 nan 0.000 0.272 367 P C -0.505 177.114 177.300 0.532 0.000 1.240 367 P CA -0.033 63.241 63.100 0.291 0.000 0.791 367 P CB 0.323 32.100 31.700 0.129 0.000 0.978 368 F N -1.335 118.819 119.950 0.340 0.000 2.675 368 F HA 0.708 5.225 4.527 -0.017 0.000 0.324 368 F C -0.815 174.984 175.800 -0.002 0.000 1.106 368 F CA -1.668 56.426 58.000 0.156 0.000 0.970 368 F CB 0.644 39.651 39.000 0.012 0.000 1.385 368 F HN 0.038 nan 8.300 nan 0.000 0.489 369 I N 1.012 121.459 120.570 -0.205 0.000 2.460 369 I HA 0.448 4.608 4.170 -0.016 0.000 0.298 369 I C -0.902 175.225 176.117 0.018 0.000 0.989 369 I CA -0.500 60.565 61.300 -0.391 0.000 1.173 369 I CB 1.902 39.483 38.000 -0.698 0.000 1.338 369 I HN 0.792 nan 8.210 nan 0.000 0.456 370 E N 6.499 126.748 120.200 0.083 0.000 2.349 370 E HA 0.178 4.518 4.350 -0.016 0.000 0.290 370 E C -1.179 175.506 176.600 0.140 0.000 0.901 370 E CA -0.547 55.910 56.400 0.096 0.000 0.800 370 E CB 0.808 30.513 29.700 0.010 0.000 1.303 370 E HN 0.674 nan 8.360 nan 0.000 0.397 371 N N 3.285 122.026 118.700 0.068 0.000 2.714 371 N HA -0.250 4.480 4.740 -0.016 0.000 0.253 371 N C 0.643 176.231 175.510 0.129 0.000 1.024 371 N CA 1.631 54.732 53.050 0.086 0.000 0.726 371 N CB -1.295 37.247 38.487 0.091 0.000 0.908 371 N HN 1.045 nan 8.380 nan 0.000 0.542 372 G N -0.786 108.084 108.800 0.117 0.000 2.284 372 G HA2 -0.363 3.587 3.960 -0.016 0.000 0.247 372 G HA3 -0.363 3.587 3.960 -0.016 0.000 0.247 372 G C 0.096 175.129 174.900 0.222 0.000 1.012 372 G CA 0.718 45.967 45.100 0.248 0.000 0.618 372 G HN 0.831 nan 8.290 nan 0.000 0.521 373 R N -0.990 119.579 120.500 0.115 0.000 2.892 373 R HA 0.676 5.006 4.340 -0.016 0.000 0.265 373 R C -0.716 175.515 176.300 -0.115 0.000 1.025 373 R CA -1.214 54.876 56.100 -0.016 0.000 0.982 373 R CB 1.049 31.251 30.300 -0.163 0.000 1.185 373 R HN 0.135 nan 8.270 nan 0.000 0.484 374 W N 0.312 121.460 121.300 -0.254 0.000 2.313 374 W HA 0.357 5.007 4.660 -0.017 0.000 0.328 374 W C -0.703 175.468 176.519 -0.580 0.000 1.197 374 W CA 0.155 57.366 57.345 -0.223 0.000 1.235 374 W CB 0.892 30.309 29.460 -0.072 0.000 1.158 374 W HN 0.441 nan 8.180 nan 0.000 0.578 375 W N 1.114 122.302 121.300 -0.187 0.000 3.031 375 W HA 0.697 5.347 4.660 -0.017 0.000 0.337 375 W C -0.650 175.693 176.519 -0.292 0.000 1.187 375 W CA -1.122 55.974 57.345 -0.416 0.000 1.166 375 W CB 1.208 30.069 29.460 -0.998 0.000 1.437 375 W HN 0.415 nan 8.180 nan 0.000 0.551 376 A N 1.574 124.475 122.820 0.136 0.000 2.435 376 A HA 0.858 5.168 4.320 -0.016 0.000 0.304 376 A C -1.825 175.754 177.584 -0.009 0.000 1.064 376 A CA -0.767 51.292 52.037 0.037 0.000 0.727 376 A CB 0.830 19.828 19.000 -0.004 0.000 1.284 376 A HN 0.533 nan 8.150 nan 0.000 0.415 377 F N 0.745 120.785 119.950 0.149 0.000 2.394 377 F HA 0.571 5.088 4.527 -0.017 0.000 0.340 377 F C 0.721 176.454 175.800 -0.112 0.000 1.105 377 F CA 0.068 58.087 58.000 0.030 0.000 1.124 377 F CB 1.638 40.703 39.000 0.110 0.000 1.145 377 F HN 0.710 nan 8.300 nan 0.000 0.505 378 E N 1.844 121.916 120.200 -0.215 0.000 2.410 378 E HA 0.536 4.876 4.350 -0.016 0.000 0.269 378 E C -1.173 175.345 176.600 -0.136 0.000 0.937 378 E CA -0.763 55.448 56.400 -0.316 0.000 0.793 378 E CB 1.483 30.742 29.700 -0.734 0.000 1.314 378 E HN 0.284 nan 8.360 nan 0.000 0.447 379 M N 1.315 120.991 119.600 0.126 0.000 2.436 379 M HA 0.504 4.975 4.480 -0.016 0.000 0.331 379 M C -0.152 176.339 176.300 0.319 0.000 1.135 379 M CA -0.454 54.986 55.300 0.232 0.000 0.987 379 M CB 1.440 34.133 32.600 0.156 0.000 1.687 379 M HN 0.417 nan 8.290 nan 0.000 0.445 380 R N 0.857 121.483 120.500 0.211 0.000 2.543 380 R HA 0.347 4.677 4.340 -0.016 0.000 0.268 380 R C 0.886 177.105 176.300 -0.134 0.000 1.067 380 R CA -0.705 55.364 56.100 -0.053 0.000 1.142 380 R CB 1.205 31.379 30.300 -0.210 0.000 1.110 380 R HN 0.446 nan 8.270 nan 0.000 0.549 381 K N 0.929 121.102 120.400 -0.378 0.000 2.379 381 K HA 0.121 4.431 4.320 -0.016 0.000 0.194 381 K C -0.233 176.327 176.600 -0.066 0.000 1.031 381 K CA 0.599 56.771 56.287 -0.192 0.000 1.037 381 K CB 0.313 32.747 32.500 -0.110 0.000 0.824 381 K HN 0.368 nan 8.250 nan 0.000 0.516 382 F N -2.121 117.904 119.950 0.125 0.000 2.654 382 F HA 0.305 4.822 4.527 -0.017 0.000 0.308 382 F C 0.320 176.219 175.800 0.165 0.000 1.108 382 F CA -1.210 56.868 58.000 0.129 0.000 0.957 382 F CB 0.860 39.944 39.000 0.140 0.000 1.309 382 F HN -0.182 nan 8.300 nan 0.000 0.446 383 T N -2.566 112.220 114.554 0.387 0.000 3.170 383 T HA 0.383 4.723 4.350 -0.016 0.000 0.288 383 T C -0.039 174.874 174.700 0.355 0.000 0.992 383 T CA 0.451 62.752 62.100 0.336 0.000 0.909 383 T CB -0.480 68.496 68.868 0.180 0.000 1.133 383 T HN 1.127 nan 8.240 nan 0.000 0.530 384 T N -1.341 113.348 114.554 0.225 0.000 2.909 384 T HA 0.595 4.935 4.350 -0.016 0.000 0.299 384 T C -2.592 171.741 174.700 -0.612 0.000 1.073 384 T CA -1.778 60.284 62.100 -0.063 0.000 0.999 384 T CB 2.316 71.131 68.868 -0.088 0.000 1.098 384 T HN -0.315 nan 8.240 nan 0.000 0.477 385 P HA -0.091 nan 4.420 nan 0.000 0.215 385 P C 1.180 177.880 177.300 -1.000 0.000 1.157 385 P CA 1.263 63.532 63.100 -1.384 0.000 0.874 385 P CB 0.095 31.354 31.700 -0.734 0.000 0.790 386 E N -0.240 119.366 120.200 -0.990 0.000 2.070 386 E HA -0.239 4.101 4.350 -0.016 0.000 0.197 386 E C 2.094 178.398 176.600 -0.493 0.000 1.004 386 E CA 1.414 57.278 56.400 -0.894 0.000 0.805 386 E CB -0.722 28.602 29.700 -0.626 0.000 0.744 386 E HN 0.419 nan 8.360 nan 0.000 0.451 387 E N -0.159 119.820 120.200 -0.369 0.000 2.077 387 E HA -0.158 4.182 4.350 -0.016 0.000 0.193 387 E C 2.145 178.549 176.600 -0.326 0.000 0.989 387 E CA 1.215 57.496 56.400 -0.200 0.000 0.800 387 E CB -0.261 29.418 29.700 -0.035 0.000 0.746 387 E HN 0.320 nan 8.360 nan 0.000 0.452 388 G N 0.245 108.687 108.800 -0.595 0.000 2.404 388 G HA2 -0.210 3.740 3.960 -0.016 0.000 0.215 388 G HA3 -0.210 3.740 3.960 -0.016 0.000 0.215 388 G C 1.630 176.299 174.900 -0.384 0.000 1.174 388 G CA 0.822 45.343 45.100 -0.965 0.000 0.780 388 G HN 0.231 nan 8.290 nan 0.000 0.537 389 V N 0.841 120.595 119.914 -0.267 0.000 2.594 389 V HA -0.108 4.002 4.120 -0.016 0.000 0.253 389 V C 2.760 178.743 176.094 -0.184 0.000 1.069 389 V CA 1.734 63.904 62.300 -0.217 0.000 1.082 389 V CB -0.417 31.305 31.823 -0.169 0.000 0.680 389 V HN 0.354 nan 8.190 nan 0.000 0.469 390 R N -0.085 120.345 120.500 -0.117 0.000 2.092 390 R HA -0.142 4.188 4.340 -0.016 0.000 0.231 390 R C 2.564 178.900 176.300 0.061 0.000 1.119 390 R CA 1.776 57.925 56.100 0.081 0.000 0.970 390 R CB -0.290 30.035 30.300 0.042 0.000 0.864 390 R HN 0.507 nan 8.270 nan 0.000 0.440 391 S N -0.363 115.300 115.700 -0.062 0.000 2.345 391 S HA -0.170 4.290 4.470 -0.016 0.000 0.219 391 S C 1.849 176.398 174.600 -0.085 0.000 1.031 391 S CA 0.934 59.129 58.200 -0.008 0.000 0.984 391 S CB -0.508 62.720 63.200 0.046 0.000 0.874 391 S HN 0.505 nan 8.310 nan 0.000 0.451 392 Y N 2.325 122.332 120.300 -0.489 0.000 2.097 392 Y HA -0.093 4.447 4.550 -0.016 0.000 0.282 392 Y C 2.518 178.177 175.900 -0.402 0.000 1.152 392 Y CA 1.609 59.259 58.100 -0.751 0.000 1.136 392 Y CB -1.134 36.336 38.460 -1.651 0.000 0.975 392 Y HN 0.314 nan 8.280 nan 0.000 0.498 393 A N -1.031 121.501 122.820 -0.480 0.000 1.978 393 A HA -0.185 4.125 4.320 -0.016 0.000 0.220 393 A C 2.412 179.823 177.584 -0.288 0.000 1.170 393 A CA 2.038 53.728 52.037 -0.578 0.000 0.636 393 A CB -1.092 17.312 19.000 -0.993 0.000 0.810 393 A HN 0.502 nan 8.150 nan 0.000 0.448 394 S N -0.860 114.833 115.700 -0.012 0.000 2.428 394 S HA -0.083 4.377 4.470 -0.016 0.000 0.230 394 S C 1.939 176.679 174.600 0.234 0.000 1.014 394 S CA 1.735 60.070 58.200 0.225 0.000 0.957 394 S CB -0.234 63.104 63.200 0.230 0.000 0.784 394 S HN 0.909 nan 8.310 nan 0.000 0.499 395 T N -2.364 112.264 114.554 0.123 0.000 2.985 395 T HA 0.202 4.542 4.350 -0.016 0.000 0.254 395 T C 0.512 175.074 174.700 -0.230 0.000 1.021 395 T CA 0.045 62.192 62.100 0.077 0.000 0.957 395 T CB -0.115 68.805 68.868 0.086 0.000 1.047 395 T HN 0.326 nan 8.240 nan 0.000 0.511 396 H N 0.540 119.323 119.070 -0.479 0.000 2.512 396 H HA 0.327 4.873 4.556 -0.016 0.000 0.276 396 H C 1.358 176.291 175.328 -0.658 0.000 1.126 396 H CA -1.355 54.289 56.048 -0.673 0.000 1.060 396 H CB -0.332 28.839 29.762 -0.985 0.000 1.646 396 H HN 0.467 nan 8.280 nan 0.000 0.571 397 W N -0.279 120.875 121.300 -0.244 0.000 2.350 397 W HA -0.207 4.443 4.660 -0.017 0.000 0.289 397 W C 1.242 177.669 176.519 -0.153 0.000 1.215 397 W CA 0.949 58.155 57.345 -0.232 0.000 1.236 397 W CB -0.844 28.516 29.460 -0.167 0.000 1.130 397 W HN 0.400 nan 8.180 nan 0.000 0.541 398 H N 0.675 118.877 119.070 -1.448 0.000 2.561 398 H HA -0.068 4.479 4.556 -0.016 0.000 0.278 398 H C 1.008 176.029 175.328 -0.512 0.000 1.014 398 H CA 1.696 57.049 56.048 -1.158 0.000 1.211 398 H CB 0.082 28.934 29.762 -1.516 0.000 1.365 398 H HN 0.076 nan 8.280 nan 0.000 0.594 399 T N 0.351 114.658 114.554 -0.412 0.000 3.134 399 T HA 0.210 4.550 4.350 -0.016 0.000 0.260 399 T C 0.977 175.570 174.700 -0.177 0.000 1.027 399 T CA -0.341 61.611 62.100 -0.247 0.000 0.913 399 T CB -0.196 68.612 68.868 -0.100 0.000 1.046 399 T HN 0.258 nan 8.240 nan 0.000 0.553 400 L N 1.502 122.601 121.223 -0.206 0.000 3.034 400 L HA 0.516 4.846 4.340 -0.016 0.000 0.245 400 L C 0.870 177.649 176.870 -0.152 0.000 1.295 400 L CA -0.584 54.169 54.840 -0.146 0.000 1.068 400 L CB -0.309 41.648 42.059 -0.169 0.000 1.426 400 L HN 0.320 nan 8.230 nan 0.000 0.531 401 G N 0.782 109.480 108.800 -0.169 0.000 2.788 401 G HA2 -0.220 3.730 3.960 -0.016 0.000 0.686 401 G HA3 -0.220 3.730 3.960 -0.016 0.000 0.686 401 G C 0.145 174.952 174.900 -0.157 0.000 1.147 401 G CA -0.146 44.865 45.100 -0.149 0.000 0.755 401 G HN 0.225 nan 8.290 nan 0.000 0.634 402 K N 1.015 121.331 120.400 -0.139 0.000 2.032 402 K HA -0.098 4.212 4.320 -0.016 0.000 0.209 402 K C 2.189 178.770 176.600 -0.031 0.000 1.048 402 K CA 2.753 58.977 56.287 -0.104 0.000 0.927 402 K CB -0.248 32.209 32.500 -0.071 0.000 0.712 402 K HN 0.494 nan 8.250 nan 0.000 0.441 403 N N -0.309 118.374 118.700 -0.027 0.000 2.220 403 N HA -0.072 4.658 4.740 -0.016 0.000 0.182 403 N C 1.863 177.384 175.510 0.019 0.000 1.023 403 N CA 1.310 54.363 53.050 0.005 0.000 0.856 403 N CB -0.375 38.112 38.487 0.001 0.000 0.997 403 N HN 0.002 nan 8.380 nan 0.000 0.429 404 V N 1.462 121.370 119.914 -0.010 0.000 2.332 404 V HA -0.161 3.949 4.120 -0.016 0.000 0.248 404 V C 2.439 178.449 176.094 -0.140 0.000 1.055 404 V CA 2.145 64.422 62.300 -0.037 0.000 1.038 404 V CB -1.179 30.593 31.823 -0.084 0.000 0.651 404 V HN 0.368 nan 8.190 nan 0.000 0.450 405 G N -1.002 107.753 108.800 -0.075 0.000 2.408 405 G HA2 -0.210 3.740 3.960 -0.016 0.000 0.217 405 G HA3 -0.210 3.740 3.960 -0.016 0.000 0.217 405 G C 1.472 176.518 174.900 0.244 0.000 1.150 405 G CA 0.704 45.828 45.100 0.039 0.000 0.776 405 G HN 0.558 nan 8.290 nan 0.000 0.542 406 E N 0.123 120.430 120.200 0.178 0.000 2.150 406 E HA -0.066 4.274 4.350 -0.016 0.000 0.193 406 E C 2.629 179.232 176.600 0.006 0.000 0.985 406 E CA 0.878 57.343 56.400 0.108 0.000 0.814 406 E CB -0.025 29.732 29.700 0.094 0.000 0.752 406 E HN 0.409 nan 8.360 nan 0.000 0.466 407 S N 0.423 116.150 115.700 0.046 0.000 2.371 407 S HA -0.075 4.385 4.470 -0.016 0.000 0.224 407 S C 1.966 176.622 174.600 0.093 0.000 1.029 407 S CA 0.559 58.823 58.200 0.106 0.000 0.978 407 S CB -0.091 63.250 63.200 0.234 0.000 0.833 407 S HN 0.173 nan 8.310 nan 0.000 0.466 408 I N 1.589 122.131 120.570 -0.047 0.000 2.208 408 I HA -0.189 3.971 4.170 -0.016 0.000 0.245 408 I C 2.817 178.967 176.117 0.055 0.000 1.097 408 I CA 1.399 62.651 61.300 -0.080 0.000 1.363 408 I CB -0.360 37.433 38.000 -0.346 0.000 1.051 408 I HN 0.349 nan 8.210 nan 0.000 0.413 409 R N 1.562 122.000 120.500 -0.104 0.000 2.105 409 R HA -0.226 4.104 4.340 -0.016 0.000 0.239 409 R C 2.034 178.191 176.300 -0.238 0.000 1.135 409 R CA 2.120 57.968 56.100 -0.420 0.000 0.967 409 R CB -0.204 29.392 30.300 -1.173 0.000 0.861 409 R HN 0.591 nan 8.270 nan 0.000 0.442 410 E N -1.780 118.352 120.200 -0.112 0.000 2.371 410 E HA -0.113 4.227 4.350 -0.016 0.000 0.194 410 E C -0.278 176.398 176.600 0.127 0.000 1.012 410 E CA 0.303 56.688 56.400 -0.024 0.000 0.860 410 E CB 0.102 29.797 29.700 -0.007 0.000 0.811 410 E HN 0.392 nan 8.360 nan 0.000 0.502 411 Y N 0.019 120.342 120.300 0.040 0.000 2.452 411 Y HA 0.375 4.915 4.550 -0.016 0.000 0.323 411 Y C -2.137 173.898 175.900 0.225 0.000 1.244 411 Y CA -1.499 56.637 58.100 0.060 0.000 1.158 411 Y CB 1.088 39.584 38.460 0.059 0.000 1.332 411 Y HN 0.063 nan 8.280 nan 0.000 0.456 412 F N 4.537 123.871 119.950 -1.028 0.000 2.704 412 F HA 0.629 5.146 4.527 -0.016 0.000 0.312 412 F C -2.074 173.371 175.800 -0.592 0.000 1.108 412 F CA -0.659 56.846 58.000 -0.826 0.000 1.005 412 F CB 0.993 39.816 39.000 -0.295 0.000 1.277 412 F HN 0.597 nan 8.300 nan 0.000 0.445 413 E N 3.719 123.729 120.200 -0.317 0.000 2.410 413 E HA 0.768 5.108 4.350 -0.016 0.000 0.269 413 E C -1.681 174.992 176.600 0.122 0.000 0.937 413 E CA -1.217 55.075 56.400 -0.181 0.000 0.793 413 E CB 3.230 32.858 29.700 -0.119 0.000 1.314 413 E HN 0.720 nan 8.360 nan 0.000 0.447 414 I N 2.116 122.741 120.570 0.091 0.000 2.382 414 I HA 0.296 4.456 4.170 -0.016 0.000 0.286 414 I C -0.637 175.538 176.117 0.096 0.000 1.002 414 I CA -0.995 60.396 61.300 0.151 0.000 1.135 414 I CB 1.049 39.108 38.000 0.100 0.000 1.288 414 I HN 0.408 nan 8.210 nan 0.000 0.448 415 I N 5.019 125.674 120.570 0.142 0.000 2.577 415 I HA 0.596 4.757 4.170 -0.016 0.000 0.305 415 I C 0.472 176.645 176.117 0.093 0.000 0.986 415 I CA -0.173 61.176 61.300 0.083 0.000 1.189 415 I CB 1.599 39.645 38.000 0.077 0.000 1.355 415 I HN 0.699 nan 8.210 nan 0.000 0.476 416 S N 1.842 117.538 115.700 -0.006 0.000 2.724 416 S HA 0.801 5.261 4.470 -0.016 0.000 0.278 416 S C -0.063 174.416 174.600 -0.202 0.000 1.190 416 S CA -0.094 58.075 58.200 -0.051 0.000 0.860 416 S CB 0.992 64.212 63.200 0.033 0.000 1.206 416 S HN 1.585 nan 8.310 nan 0.000 0.507 417 G N 1.213 109.859 108.800 -0.256 0.000 2.622 417 G HA2 -0.231 3.719 3.960 -0.016 0.000 0.272 417 G HA3 -0.231 3.719 3.960 -0.016 0.000 0.272 417 G C 0.507 175.085 174.900 -0.536 0.000 1.308 417 G CA 0.629 45.565 45.100 -0.274 0.000 0.919 417 G HN 0.982 nan 8.290 nan 0.000 0.565 418 E N 0.073 120.171 120.200 -0.171 0.000 2.160 418 E HA -0.182 4.158 4.350 -0.016 0.000 0.195 418 E C 2.309 178.858 176.600 -0.085 0.000 0.991 418 E CA 1.508 57.911 56.400 0.005 0.000 0.810 418 E CB -0.241 29.524 29.700 0.108 0.000 0.742 418 E HN 0.645 nan 8.360 nan 0.000 0.466 419 K N 0.686 121.021 120.400 -0.109 0.000 2.113 419 K HA -0.182 4.128 4.320 -0.016 0.000 0.208 419 K C 2.189 178.730 176.600 -0.098 0.000 1.047 419 K CA 0.898 57.143 56.287 -0.070 0.000 0.928 419 K CB -0.100 32.368 32.500 -0.053 0.000 0.716 419 K HN 0.030 nan 8.250 nan 0.000 0.446 420 L N 0.375 121.456 121.223 -0.237 0.000 2.072 420 L HA -0.006 4.324 4.340 -0.016 0.000 0.205 420 L C 1.548 178.339 176.870 -0.131 0.000 1.079 420 L CA 1.504 56.214 54.840 -0.217 0.000 0.752 420 L CB -0.437 41.429 42.059 -0.321 0.000 0.906 420 L HN 0.178 nan 8.230 nan 0.000 0.436 421 F N -0.451 119.502 119.950 0.004 0.000 2.529 421 F HA -0.177 4.340 4.527 -0.016 0.000 0.297 421 F C 1.932 177.720 175.800 -0.020 0.000 1.114 421 F CA 0.475 58.467 58.000 -0.012 0.000 1.467 421 F CB -0.259 38.740 39.000 -0.002 0.000 1.096 421 F HN 0.110 nan 8.300 nan 0.000 0.586 422 K N -0.561 119.908 120.400 0.116 0.000 2.354 422 K HA 0.029 4.339 4.320 -0.016 0.000 0.194 422 K C 0.670 177.286 176.600 0.028 0.000 1.045 422 K CA 0.004 56.333 56.287 0.069 0.000 1.026 422 K CB 0.260 32.794 32.500 0.055 0.000 0.866 422 K HN -0.035 nan 8.250 nan 0.000 0.530 423 E N 0.973 121.169 120.200 -0.007 0.000 2.409 423 E HA 0.030 4.370 4.350 -0.016 0.000 0.257 423 E C -2.230 174.284 176.600 -0.144 0.000 1.150 423 E CA -1.842 54.513 56.400 -0.075 0.000 0.942 423 E CB 0.033 29.643 29.700 -0.149 0.000 0.979 423 E HN -0.116 nan 8.360 nan 0.000 0.447 424 P HA 0.017 nan 4.420 nan 0.000 0.228 424 P C 0.387 177.529 177.300 -0.263 0.000 1.748 424 P CA 0.284 63.288 63.100 -0.161 0.000 0.909 424 P CB -0.234 31.431 31.700 -0.059 0.000 1.882 425 V N -4.154 115.603 119.914 -0.262 0.000 3.398 425 V HA 0.047 4.157 4.120 -0.016 0.000 0.298 425 V C 1.853 177.889 176.094 -0.097 0.000 1.496 425 V CA 0.599 62.761 62.300 -0.229 0.000 1.044 425 V CB -0.636 30.986 31.823 -0.336 0.000 0.880 425 V HN 0.207 nan 8.190 nan 0.000 0.443 426 T N -0.531 113.993 114.554 -0.051 0.000 2.699 426 T HA -0.187 4.153 4.350 -0.016 0.000 0.268 426 T C 2.000 176.681 174.700 -0.032 0.000 1.036 426 T CA 2.324 64.415 62.100 -0.015 0.000 1.147 426 T CB -0.623 68.238 68.868 -0.011 0.000 0.862 426 T HN 0.968 nan 8.240 nan 0.000 0.446 427 A N 2.132 124.928 122.820 -0.039 0.000 1.865 427 A HA -0.120 4.190 4.320 -0.016 0.000 0.217 427 A C 2.315 179.871 177.584 -0.047 0.000 1.191 427 A CA 2.008 54.023 52.037 -0.036 0.000 0.623 427 A CB -0.926 18.058 19.000 -0.028 0.000 0.826 427 A HN 0.552 nan 8.150 nan 0.000 0.444 428 E N 0.217 120.381 120.200 -0.059 0.000 2.118 428 E HA -0.137 4.203 4.350 -0.016 0.000 0.195 428 E C 1.907 178.462 176.600 -0.075 0.000 0.992 428 E CA 1.015 57.367 56.400 -0.080 0.000 0.804 428 E CB -0.436 29.206 29.700 -0.097 0.000 0.741 428 E HN 0.639 nan 8.360 nan 0.000 0.458 429 L N -0.307 120.885 121.223 -0.052 0.000 2.046 429 L HA -0.216 4.115 4.340 -0.016 0.000 0.208 429 L C 2.285 179.139 176.870 -0.026 0.000 1.077 429 L CA 0.909 55.733 54.840 -0.027 0.000 0.747 429 L CB -0.364 41.710 42.059 0.025 0.000 0.896 429 L HN 0.288 nan 8.230 nan 0.000 0.432 430 C N -0.345 118.935 119.300 -0.033 0.000 2.446 430 C HA -0.148 4.303 4.460 -0.016 0.000 0.277 430 C C 2.763 177.730 174.990 -0.038 0.000 1.275 430 C CA 0.915 59.911 59.018 -0.036 0.000 1.727 430 C CB -0.480 27.237 27.740 -0.038 0.000 2.010 430 C HN 0.530 nan 8.230 nan 0.000 0.486 431 E N 0.895 121.067 120.200 -0.047 0.000 2.051 431 E HA -0.223 4.117 4.350 -0.016 0.000 0.192 431 E C 2.110 178.677 176.600 -0.055 0.000 0.991 431 E CA 1.475 57.843 56.400 -0.053 0.000 0.799 431 E CB -0.531 29.129 29.700 -0.066 0.000 0.748 431 E HN 0.581 nan 8.360 nan 0.000 0.449 432 M N -0.747 118.816 119.600 -0.061 0.000 2.149 432 M HA -0.124 4.346 4.480 -0.016 0.000 0.261 432 M C 1.521 177.803 176.300 -0.029 0.000 1.064 432 M CA 1.534 56.800 55.300 -0.057 0.000 1.102 432 M CB 0.046 32.605 32.600 -0.069 0.000 1.369 432 M HN 0.208 nan 8.290 nan 0.000 0.408 433 M N -1.246 118.342 119.600 -0.020 0.000 2.428 433 M HA 0.209 4.679 4.480 -0.016 0.000 0.239 433 M C 0.994 177.287 176.300 -0.011 0.000 1.121 433 M CA 0.567 55.863 55.300 -0.006 0.000 1.019 433 M CB 0.428 33.029 32.600 0.001 0.000 1.485 433 M HN 0.508 nan 8.290 nan 0.000 0.484 434 G N 1.743 110.530 108.800 -0.021 0.000 2.221 434 G HA2 -0.200 3.750 3.960 -0.016 0.000 0.265 434 G HA3 -0.200 3.750 3.960 -0.016 0.000 0.265 434 G C -0.030 174.857 174.900 -0.021 0.000 1.041 434 G CA -0.250 44.837 45.100 -0.022 0.000 0.807 434 G HN 0.329 nan 8.290 nan 0.000 0.502 435 V N 1.148 121.047 119.914 -0.024 0.000 2.529 435 V HA 0.340 4.451 4.120 -0.016 0.000 0.292 435 V C 1.118 177.197 176.094 -0.026 0.000 1.028 435 V CA 1.046 63.330 62.300 -0.026 0.000 1.074 435 V CB 0.782 32.584 31.823 -0.035 0.000 0.958 435 V HN 0.766 nan 8.190 nan 0.000 0.481 436 K N 3.368 123.754 120.400 -0.023 0.000 2.502 436 K HA 0.764 5.074 4.320 -0.016 0.000 0.256 436 K C -0.283 176.305 176.600 -0.020 0.000 1.053 436 K CA -0.558 55.717 56.287 -0.021 0.000 1.002 436 K CB 0.989 33.479 32.500 -0.017 0.000 1.384 436 K HN 0.582 nan 8.250 nan 0.000 0.537 437 D N 0.000 120.390 120.400 -0.017 0.000 6.856 437 D HA 0.000 4.630 4.640 -0.016 0.000 0.175 437 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 437 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 437 D HN 0.000 nan 8.370 nan 0.000 0.683