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 3k9f_1_A DATA FIRST_RESID 3 DATA SEQUENCE NIQNMSLEDI MGERFGRYSK YIIQDRALPD IRDGLKPVQR RILYSMNKDS DATA SEQUENCE NTFDKSYRKS AKSVGNIMGN FHPHGDSSIY DAMVRMSQNW KNREILVEMH DATA SEQUENCE GNNGSMDGDP PAAMRYTEAR LSEIAGYLLQ DIEKKTVPFA WNFDDTEKEP DATA SEQUENCE TVLPAAFPNL LVNGSTGISA GYATDIPPHN LAEVIDAAVY MIDHPTAKID DATA SEQUENCE KLMEFLPGPD FPTGAIIQGR DEIKKAYETG KGRVVVRSKT EIEKLKGGKE DATA SEQUENCE QIVITEIPYE INKANLVKKI DDVRVNNKVA GIAEVRDESD RDGLRIAIEL DATA SEQUENCE KKDANTELVL NYLFKYTDLQ INYNFNMVAI DNFTPRQVGI VPILSSYIAH DATA SEQUENCE RREVILARSR FDKEKAEKRL HIVEGLIRVI SILDEVIALI RASENKADAK DATA SEQUENCE ENLKVSYDFT EEQAEAIVTL QLYRLTNTDV VVLQEEEAEL REKIAMLAAI DATA SEQUENCE IGDERTMYNL MKKELREVKK KFATPRLSSL E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.509 175.510 -0.002 0.000 1.280 3 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 3 N CB 0.000 38.486 38.487 -0.003 0.000 1.341 4 I N 0.812 121.381 120.570 -0.002 0.000 2.710 4 I HA 0.438 4.610 4.170 0.003 0.000 0.290 4 I C -1.454 174.663 176.117 -0.001 0.000 1.318 4 I CA -0.155 61.144 61.300 -0.001 0.000 1.045 4 I CB 2.189 40.188 38.000 -0.001 0.000 1.307 4 I HN 0.353 nan 8.210 nan 0.000 0.424 5 Q N 4.950 124.750 119.800 -0.000 0.000 2.378 5 Q HA 0.608 4.949 4.340 0.003 0.000 0.276 5 Q C -1.219 174.782 176.000 0.001 0.000 1.083 5 Q CA -1.187 54.617 55.803 0.001 0.000 0.856 5 Q CB 2.115 30.854 28.738 0.001 0.000 1.383 5 Q HN 0.483 nan 8.270 nan 0.000 0.458 6 N N 1.008 119.709 118.700 0.002 0.000 2.295 6 N HA 0.539 5.281 4.740 0.003 0.000 0.293 6 N C -1.343 174.169 175.510 0.004 0.000 1.040 6 N CA -0.212 52.839 53.050 0.002 0.000 0.840 6 N CB 1.772 40.260 38.487 0.002 0.000 1.468 6 N HN 0.459 nan 8.380 nan 0.000 0.478 7 M N 0.480 120.083 119.600 0.004 0.000 2.550 7 M HA 0.332 4.814 4.480 0.003 0.000 0.292 7 M C 0.225 176.529 176.300 0.006 0.000 1.221 7 M CA -0.856 54.448 55.300 0.006 0.000 0.873 7 M CB 2.247 34.852 32.600 0.008 0.000 1.727 7 M HN 0.470 nan 8.290 nan 0.000 0.459 8 S N 1.333 117.037 115.700 0.007 0.000 2.632 8 S HA 0.313 4.784 4.470 0.003 0.000 0.267 8 S C 0.730 175.335 174.600 0.007 0.000 1.276 8 S CA -0.920 57.283 58.200 0.006 0.000 0.998 8 S CB 1.072 64.275 63.200 0.006 0.000 0.953 8 S HN 0.882 nan 8.310 nan 0.000 0.547 9 L N 0.645 121.871 121.223 0.005 0.000 2.156 9 L HA 0.004 4.345 4.340 0.003 0.000 0.208 9 L C 2.811 179.685 176.870 0.006 0.000 1.095 9 L CA 2.457 57.299 54.840 0.004 0.000 0.770 9 L CB -1.828 40.230 42.059 -0.000 0.000 0.914 9 L HN 1.057 nan 8.230 nan 0.000 0.439 10 E N 0.424 120.626 120.200 0.005 0.000 2.058 10 E HA -0.306 4.045 4.350 0.003 0.000 0.194 10 E C 1.743 178.352 176.600 0.015 0.000 0.997 10 E CA 1.920 58.324 56.400 0.006 0.000 0.801 10 E CB -0.816 28.886 29.700 0.004 0.000 0.746 10 E HN 0.593 nan 8.360 nan 0.000 0.450 11 D N -0.106 120.305 120.400 0.018 0.000 2.123 11 D HA 0.006 4.648 4.640 0.003 0.000 0.200 11 D C 2.080 178.400 176.300 0.033 0.000 0.976 11 D CA 0.895 54.911 54.000 0.025 0.000 0.831 11 D CB -0.269 40.543 40.800 0.020 0.000 0.974 11 D HN 0.526 nan 8.370 nan 0.000 0.469 12 I N 0.657 121.243 120.570 0.028 0.000 2.127 12 I HA -0.273 3.899 4.170 0.003 0.000 0.241 12 I C 2.451 178.598 176.117 0.050 0.000 1.075 12 I CA 0.878 62.197 61.300 0.032 0.000 1.334 12 I CB -0.218 37.795 38.000 0.021 0.000 1.040 12 I HN -0.013 nan 8.210 nan 0.000 0.405 13 M N 0.439 120.066 119.600 0.045 0.000 2.065 13 M HA -0.158 4.324 4.480 0.003 0.000 0.259 13 M C 2.504 178.872 176.300 0.113 0.000 1.069 13 M CA 2.193 57.531 55.300 0.064 0.000 1.110 13 M CB -1.917 30.696 32.600 0.020 0.000 1.328 13 M HN 0.388 nan 8.290 nan 0.000 0.405 14 G N 0.082 108.933 108.800 0.086 0.000 2.514 14 G HA2 -0.300 3.661 3.960 0.003 0.000 0.217 14 G HA3 -0.300 3.661 3.960 0.003 0.000 0.217 14 G C 1.556 176.542 174.900 0.144 0.000 1.198 14 G CA 2.244 47.413 45.100 0.116 0.000 0.780 14 G HN 0.581 nan 8.290 nan 0.000 0.565 15 E N 0.822 121.082 120.200 0.100 0.000 2.077 15 E HA -0.127 4.225 4.350 0.003 0.000 0.193 15 E C 2.532 179.191 176.600 0.098 0.000 0.989 15 E CA 1.599 58.051 56.400 0.086 0.000 0.800 15 E CB -0.433 29.301 29.700 0.057 0.000 0.746 15 E HN 0.307 nan 8.360 nan 0.000 0.452 16 R N -0.766 119.799 120.500 0.109 0.000 2.061 16 R HA 0.035 4.377 4.340 0.003 0.000 0.230 16 R C 2.225 178.621 176.300 0.159 0.000 1.140 16 R CA 1.321 57.486 56.100 0.107 0.000 0.940 16 R CB -1.449 28.906 30.300 0.092 0.000 0.839 16 R HN 0.558 nan 8.270 nan 0.000 0.429 17 F N 1.331 121.328 119.950 0.079 0.000 2.161 17 F HA -0.146 4.383 4.527 0.002 0.000 0.300 17 F C 2.148 178.035 175.800 0.146 0.000 1.089 17 F CA 1.779 59.854 58.000 0.125 0.000 1.282 17 F CB -0.492 38.563 39.000 0.092 0.000 1.010 17 F HN 0.148 nan 8.300 nan 0.000 0.485 18 G N 0.089 108.993 108.800 0.172 0.000 2.421 18 G HA2 -0.254 3.707 3.960 0.003 0.000 0.216 18 G HA3 -0.254 3.707 3.960 0.003 0.000 0.216 18 G C 1.798 176.702 174.900 0.007 0.000 1.171 18 G CA 0.772 45.921 45.100 0.082 0.000 0.775 18 G HN 0.300 nan 8.290 nan 0.000 0.543 19 R N -1.145 119.380 120.500 0.042 0.000 2.070 19 R HA -0.109 4.232 4.340 0.003 0.000 0.233 19 R C 2.351 178.683 176.300 0.054 0.000 1.137 19 R CA 1.500 57.629 56.100 0.049 0.000 0.945 19 R CB -0.640 29.691 30.300 0.051 0.000 0.845 19 R HN 0.441 nan 8.270 nan 0.000 0.430 20 Y N 1.733 121.961 120.300 -0.119 0.000 2.165 20 Y HA -0.270 4.282 4.550 0.003 0.000 0.286 20 Y C 2.533 178.337 175.900 -0.160 0.000 1.155 20 Y CA 1.656 59.674 58.100 -0.137 0.000 1.164 20 Y CB -0.383 37.964 38.460 -0.189 0.000 0.978 20 Y HN 0.109 nan 8.280 nan 0.000 0.513 21 S N -0.395 115.080 115.700 -0.376 0.000 2.357 21 S HA -0.200 4.272 4.470 0.003 0.000 0.221 21 S C 2.138 176.612 174.600 -0.211 0.000 1.031 21 S CA 1.241 59.183 58.200 -0.430 0.000 0.982 21 S CB -0.619 62.303 63.200 -0.463 0.000 0.853 21 S HN 0.486 nan 8.310 nan 0.000 0.458 22 K N 0.179 120.518 120.400 -0.102 0.000 2.032 22 K HA -0.193 4.128 4.320 0.003 0.000 0.209 22 K C 2.153 178.739 176.600 -0.023 0.000 1.048 22 K CA 1.616 57.886 56.287 -0.028 0.000 0.927 22 K CB -0.415 32.097 32.500 0.019 0.000 0.712 22 K HN 0.491 nan 8.250 nan 0.000 0.441 23 Y N 0.792 121.016 120.300 -0.127 0.000 2.163 23 Y HA -0.222 4.330 4.550 0.003 0.000 0.288 23 Y C 1.951 177.754 175.900 -0.163 0.000 1.136 23 Y CA 1.252 59.290 58.100 -0.104 0.000 1.147 23 Y CB -0.063 38.358 38.460 -0.066 0.000 0.987 23 Y HN 0.040 nan 8.280 nan 0.000 0.509 24 I N 0.313 120.797 120.570 -0.144 0.000 2.264 24 I HA -0.322 3.850 4.170 0.003 0.000 0.248 24 I C 2.249 178.255 176.117 -0.185 0.000 1.111 24 I CA 1.341 62.493 61.300 -0.247 0.000 1.382 24 I CB -0.928 36.794 38.000 -0.463 0.000 1.060 24 I HN 0.318 nan 8.210 nan 0.000 0.418 25 I N -0.735 119.740 120.570 -0.158 0.000 2.235 25 I HA -0.254 3.918 4.170 0.003 0.000 0.241 25 I C 2.419 178.445 176.117 -0.151 0.000 1.085 25 I CA 0.996 62.219 61.300 -0.128 0.000 1.378 25 I CB -0.190 37.752 38.000 -0.096 0.000 1.076 25 I HN 0.249 nan 8.210 nan 0.000 0.415 26 Q N 0.039 119.745 119.800 -0.156 0.000 2.061 26 Q HA -0.115 4.226 4.340 0.003 0.000 0.195 26 Q C 0.906 176.779 176.000 -0.212 0.000 0.967 26 Q CA 1.077 56.790 55.803 -0.150 0.000 0.829 26 Q CB 0.127 28.807 28.738 -0.097 0.000 0.900 26 Q HN 0.334 nan 8.270 nan 0.000 0.450 27 D N -0.989 119.193 120.400 -0.364 0.000 2.369 27 D HA 0.105 4.747 4.640 0.003 0.000 0.211 27 D C 0.972 177.010 176.300 -0.437 0.000 1.077 27 D CA 0.227 53.928 54.000 -0.499 0.000 0.842 27 D CB 0.572 40.811 40.800 -0.935 0.000 0.947 27 D HN 0.059 nan 8.370 nan 0.000 0.509 28 R N -0.476 119.845 120.500 -0.298 0.000 3.609 28 R HA 0.312 4.653 4.340 0.003 0.000 0.149 28 R C 1.404 177.641 176.300 -0.105 0.000 0.948 28 R CA 0.526 56.528 56.100 -0.163 0.000 1.014 28 R CB 0.112 30.345 30.300 -0.111 0.000 1.404 28 R HN -0.010 nan 8.270 nan 0.000 0.493 29 A N 1.042 123.802 122.820 -0.100 0.000 2.081 29 A HA 0.322 4.644 4.320 0.003 0.000 0.214 29 A C 0.668 178.216 177.584 -0.060 0.000 1.158 29 A CA 0.252 52.252 52.037 -0.062 0.000 0.724 29 A CB 0.174 19.147 19.000 -0.044 0.000 0.826 29 A HN 0.145 nan 8.150 nan 0.000 0.463 30 L N 0.717 121.888 121.223 -0.086 0.000 2.334 30 L HA 0.421 4.762 4.340 0.003 0.000 0.276 30 L C -2.675 174.135 176.870 -0.101 0.000 1.014 30 L CA -2.459 52.330 54.840 -0.085 0.000 0.815 30 L CB 1.995 43.993 42.059 -0.102 0.000 1.268 30 L HN -0.044 nan 8.230 nan 0.000 0.428 31 P HA 0.054 nan 4.420 nan 0.000 0.276 31 P C -0.977 176.246 177.300 -0.129 0.000 1.230 31 P CA -0.358 62.679 63.100 -0.104 0.000 0.776 31 P CB 0.665 32.315 31.700 -0.083 0.000 0.888 32 D N 2.345 122.655 120.400 -0.151 0.000 2.424 32 D HA 0.000 4.642 4.640 0.003 0.000 0.244 32 D C 1.088 177.282 176.300 -0.177 0.000 1.134 32 D CA -0.097 53.793 54.000 -0.183 0.000 0.881 32 D CB 0.889 41.560 40.800 -0.214 0.000 1.191 32 D HN 0.316 nan 8.370 nan 0.000 0.445 33 I N 3.775 124.239 120.570 -0.177 0.000 2.614 33 I HA -0.198 3.974 4.170 0.003 0.000 0.258 33 I C 2.082 178.107 176.117 -0.152 0.000 1.189 33 I CA 0.656 61.868 61.300 -0.147 0.000 1.462 33 I CB 0.191 38.114 38.000 -0.129 0.000 1.092 33 I HN 0.362 nan 8.210 nan 0.000 0.442 34 R N 0.700 121.065 120.500 -0.226 0.000 2.052 34 R HA -0.086 4.255 4.340 0.003 0.000 0.224 34 R C 1.443 177.617 176.300 -0.210 0.000 1.149 34 R CA 1.686 57.617 56.100 -0.281 0.000 0.962 34 R CB -0.351 29.536 30.300 -0.687 0.000 0.856 34 R HN 0.442 nan 8.270 nan 0.000 0.433 35 D N -1.219 119.022 120.400 -0.266 0.000 2.369 35 D HA 0.110 4.752 4.640 0.003 0.000 0.211 35 D C 0.914 177.087 176.300 -0.211 0.000 1.077 35 D CA 0.459 54.329 54.000 -0.218 0.000 0.842 35 D CB 0.539 41.213 40.800 -0.209 0.000 0.947 35 D HN 0.324 nan 8.370 nan 0.000 0.509 36 G N 0.376 109.063 108.800 -0.188 0.000 2.168 36 G HA2 -0.274 3.687 3.960 0.003 0.000 0.257 36 G HA3 -0.274 3.687 3.960 0.003 0.000 0.257 36 G C -0.104 174.715 174.900 -0.135 0.000 0.997 36 G CA 0.585 45.591 45.100 -0.158 0.000 0.708 36 G HN 0.427 nan 8.290 nan 0.000 0.520 37 L N -0.543 120.593 121.223 -0.145 0.000 2.325 37 L HA 0.555 4.897 4.340 0.003 0.000 0.278 37 L C 0.613 177.412 176.870 -0.118 0.000 1.023 37 L CA -1.114 53.651 54.840 -0.125 0.000 0.811 37 L CB 1.568 43.548 42.059 -0.132 0.000 1.249 37 L HN 0.003 nan 8.230 nan 0.000 0.431 38 K N 2.491 122.832 120.400 -0.100 0.000 2.185 38 K HA 0.225 4.546 4.320 0.003 0.000 0.271 38 K C -1.714 174.827 176.600 -0.098 0.000 1.013 38 K CA -1.484 54.745 56.287 -0.095 0.000 0.943 38 K CB 0.796 33.249 32.500 -0.077 0.000 0.998 38 K HN 0.215 nan 8.250 nan 0.000 0.468 39 P HA -0.254 nan 4.420 nan 0.000 0.216 39 P C 1.108 178.364 177.300 -0.073 0.000 1.154 39 P CA 1.083 64.147 63.100 -0.060 0.000 0.865 39 P CB 0.063 31.753 31.700 -0.018 0.000 0.789 40 V N -0.534 119.307 119.914 -0.121 0.000 2.295 40 V HA -0.295 3.827 4.120 0.003 0.000 0.246 40 V C 2.478 178.447 176.094 -0.209 0.000 1.049 40 V CA 1.923 64.025 62.300 -0.330 0.000 1.024 40 V CB -1.639 30.014 31.823 -0.283 0.000 0.648 40 V HN 0.151 nan 8.190 nan 0.000 0.447 41 Q N -0.149 119.570 119.800 -0.135 0.000 2.096 41 Q HA -0.235 4.107 4.340 0.003 0.000 0.204 41 Q C 2.522 178.463 176.000 -0.098 0.000 0.982 41 Q CA 1.960 57.700 55.803 -0.105 0.000 0.850 41 Q CB -0.317 28.367 28.738 -0.090 0.000 0.901 41 Q HN 0.561 nan 8.270 nan 0.000 0.422 42 R N 0.742 121.177 120.500 -0.109 0.000 2.081 42 R HA -0.112 4.230 4.340 0.003 0.000 0.235 42 R C 2.124 178.364 176.300 -0.101 0.000 1.131 42 R CA 1.262 57.295 56.100 -0.112 0.000 0.960 42 R CB 0.086 30.299 30.300 -0.144 0.000 0.856 42 R HN 0.107 nan 8.270 nan 0.000 0.436 43 R N 0.033 120.469 120.500 -0.107 0.000 2.075 43 R HA -0.044 4.297 4.340 0.003 0.000 0.232 43 R C 2.314 178.580 176.300 -0.056 0.000 1.126 43 R CA 1.569 57.611 56.100 -0.096 0.000 0.963 43 R CB -0.298 29.996 30.300 -0.009 0.000 0.858 43 R HN 0.236 nan 8.270 nan 0.000 0.435 44 I N 0.852 121.388 120.570 -0.056 0.000 2.091 44 I HA -0.364 3.808 4.170 0.003 0.000 0.239 44 I C 2.188 178.290 176.117 -0.025 0.000 1.061 44 I CA 1.549 62.835 61.300 -0.023 0.000 1.317 44 I CB -0.340 37.639 38.000 -0.036 0.000 1.031 44 I HN 0.160 nan 8.210 nan 0.000 0.401 45 L N -0.732 120.471 121.223 -0.035 0.000 1.989 45 L HA -0.286 4.056 4.340 0.003 0.000 0.211 45 L C 2.711 179.559 176.870 -0.037 0.000 1.071 45 L CA 1.886 56.709 54.840 -0.029 0.000 0.749 45 L CB -0.991 41.053 42.059 -0.025 0.000 0.890 45 L HN 0.297 nan 8.230 nan 0.000 0.431 46 Y N 0.073 120.272 120.300 -0.168 0.000 2.165 46 Y HA -0.309 4.242 4.550 0.003 0.000 0.286 46 Y C 3.000 178.787 175.900 -0.188 0.000 1.155 46 Y CA 1.881 59.854 58.100 -0.212 0.000 1.164 46 Y CB -0.004 38.237 38.460 -0.365 0.000 0.978 46 Y HN 0.090 nan 8.280 nan 0.000 0.513 47 S N -0.073 115.478 115.700 -0.248 0.000 2.355 47 S HA -0.196 4.275 4.470 0.003 0.000 0.222 47 S C 1.976 176.515 174.600 -0.101 0.000 1.031 47 S CA 1.609 59.724 58.200 -0.142 0.000 0.993 47 S CB -0.325 62.938 63.200 0.105 0.000 0.859 47 S HN 0.576 nan 8.310 nan 0.000 0.453 48 M N 1.077 120.638 119.600 -0.065 0.000 2.159 48 M HA -0.100 4.381 4.480 0.003 0.000 0.263 48 M C 2.095 178.351 176.300 -0.075 0.000 1.063 48 M CA 1.566 56.843 55.300 -0.039 0.000 1.110 48 M CB -0.508 32.083 32.600 -0.016 0.000 1.374 48 M HN 0.354 nan 8.290 nan 0.000 0.411 49 N N 0.719 119.345 118.700 -0.124 0.000 2.171 49 N HA -0.150 4.591 4.740 0.003 0.000 0.184 49 N C 1.603 177.012 175.510 -0.168 0.000 1.021 49 N CA 1.209 54.182 53.050 -0.128 0.000 0.854 49 N CB -0.032 38.378 38.487 -0.128 0.000 0.994 49 N HN 0.173 nan 8.380 nan 0.000 0.426 50 K N 0.153 120.378 120.400 -0.292 0.000 2.057 50 K HA -0.122 4.200 4.320 0.003 0.000 0.207 50 K C 0.089 176.624 176.600 -0.109 0.000 1.049 50 K CA 1.408 57.545 56.287 -0.251 0.000 0.931 50 K CB -0.098 32.176 32.500 -0.377 0.000 0.714 50 K HN 0.199 nan 8.250 nan 0.000 0.440 51 D N 1.176 121.530 120.400 -0.078 0.000 2.346 51 D HA 0.013 4.654 4.640 0.003 0.000 0.248 51 D C -0.297 175.985 176.300 -0.031 0.000 1.173 51 D CA 0.316 54.299 54.000 -0.028 0.000 0.878 51 D CB -0.096 40.705 40.800 0.001 0.000 0.919 51 D HN 0.042 nan 8.370 nan 0.000 0.513 52 S N 0.694 116.367 115.700 -0.045 0.000 3.368 52 S HA -0.268 4.204 4.470 0.003 0.000 0.381 52 S C 0.644 175.218 174.600 -0.043 0.000 0.975 52 S CA 0.286 58.460 58.200 -0.043 0.000 1.199 52 S CB -1.202 61.976 63.200 -0.036 0.000 0.902 52 S HN 0.362 nan 8.310 nan 0.000 0.472 53 N N 2.087 120.763 118.700 -0.041 0.000 3.209 53 N HA 0.143 4.884 4.740 0.003 0.000 0.309 53 N C 0.343 175.821 175.510 -0.053 0.000 1.384 53 N CA 0.252 53.275 53.050 -0.044 0.000 1.173 53 N CB 0.074 38.547 38.487 -0.023 0.000 1.460 53 N HN 0.625 nan 8.380 nan 0.000 0.534 54 T N -2.274 112.248 114.554 -0.053 0.000 2.810 54 T HA 0.184 4.535 4.350 0.003 0.000 0.277 54 T C 1.524 176.194 174.700 -0.050 0.000 0.973 54 T CA -0.703 61.395 62.100 -0.004 0.000 0.949 54 T CB 0.183 69.073 68.868 0.036 0.000 1.075 54 T HN 0.190 nan 8.240 nan 0.000 0.537 55 F N 0.751 120.638 119.950 -0.105 0.000 2.293 55 F HA 0.051 4.579 4.527 0.003 0.000 0.300 55 F C 1.478 177.209 175.800 -0.115 0.000 1.086 55 F CA 0.986 58.908 58.000 -0.130 0.000 1.375 55 F CB -0.777 38.193 39.000 -0.051 0.000 1.045 55 F HN 0.562 nan 8.300 nan 0.000 0.516 56 D N 0.185 119.874 120.400 -1.185 0.000 2.328 56 D HA 0.073 4.714 4.640 0.003 0.000 0.221 56 D C 0.107 176.133 176.300 -0.457 0.000 1.072 56 D CA -0.004 53.354 54.000 -1.070 0.000 0.850 56 D CB 0.003 40.115 40.800 -1.146 0.000 0.922 56 D HN 0.401 nan 8.370 nan 0.000 0.516 57 K N -0.251 119.952 120.400 -0.330 0.000 2.349 57 K HA 0.376 4.697 4.320 0.003 0.000 0.243 57 K C -0.380 176.127 176.600 -0.156 0.000 1.058 57 K CA -0.916 55.258 56.287 -0.188 0.000 0.871 57 K CB 1.627 34.045 32.500 -0.137 0.000 1.337 57 K HN -0.096 nan 8.250 nan 0.000 0.469 58 S N 0.330 115.991 115.700 -0.065 0.000 2.576 58 S HA 0.125 4.596 4.470 0.003 0.000 0.276 58 S C -0.469 174.146 174.600 0.026 0.000 1.339 58 S CA -0.419 57.796 58.200 0.025 0.000 1.039 58 S CB 0.009 63.246 63.200 0.063 0.000 0.902 58 S HN 0.311 nan 8.310 nan 0.000 0.516 59 Y N 2.698 122.984 120.300 -0.024 0.000 2.683 59 Y HA 0.221 4.773 4.550 0.003 0.000 0.340 59 Y C 1.237 177.150 175.900 0.021 0.000 1.245 59 Y CA 0.476 58.565 58.100 -0.019 0.000 1.485 59 Y CB 0.444 38.878 38.460 -0.044 0.000 1.328 59 Y HN 0.589 nan 8.280 nan 0.000 0.603 60 R N 1.300 121.901 120.500 0.169 0.000 2.637 60 R HA 0.288 4.629 4.340 0.003 0.000 0.291 60 R C -0.758 175.626 176.300 0.139 0.000 0.963 60 R CA -1.449 54.727 56.100 0.127 0.000 0.901 60 R CB 1.289 31.634 30.300 0.074 0.000 1.160 60 R HN 0.427 nan 8.270 nan 0.000 0.457 61 K N 1.562 122.030 120.400 0.113 0.000 2.364 61 K HA -0.132 4.190 4.320 0.003 0.000 0.265 61 K C 0.329 176.988 176.600 0.098 0.000 1.189 61 K CA 0.623 56.968 56.287 0.096 0.000 1.224 61 K CB -0.020 32.515 32.500 0.059 0.000 0.813 61 K HN 0.584 nan 8.250 nan 0.000 0.490 62 S N 3.713 119.491 115.700 0.130 0.000 2.381 62 S HA -0.333 4.139 4.470 0.003 0.000 0.230 62 S C 1.804 176.461 174.600 0.094 0.000 1.052 62 S CA 1.675 59.971 58.200 0.160 0.000 1.068 62 S CB -0.454 62.902 63.200 0.260 0.000 0.918 62 S HN 0.810 nan 8.310 nan 0.000 0.448 63 A N 1.313 124.143 122.820 0.018 0.000 1.948 63 A HA -0.249 4.073 4.320 0.003 0.000 0.220 63 A C 2.029 179.633 177.584 0.034 0.000 1.177 63 A CA 2.183 54.215 52.037 -0.008 0.000 0.636 63 A CB -0.607 18.366 19.000 -0.045 0.000 0.815 63 A HN 0.565 nan 8.150 nan 0.000 0.449 64 K N -0.458 119.969 120.400 0.045 0.000 2.026 64 K HA -0.111 4.210 4.320 0.003 0.000 0.208 64 K C 2.213 178.857 176.600 0.074 0.000 1.048 64 K CA 1.624 57.943 56.287 0.053 0.000 0.929 64 K CB -0.260 32.269 32.500 0.049 0.000 0.713 64 K HN 0.386 nan 8.250 nan 0.000 0.439 65 S N 0.365 116.117 115.700 0.087 0.000 2.370 65 S HA -0.116 4.355 4.470 0.003 0.000 0.226 65 S C 1.901 176.576 174.600 0.124 0.000 1.033 65 S CA 1.352 59.613 58.200 0.102 0.000 1.011 65 S CB -0.115 63.149 63.200 0.106 0.000 0.852 65 S HN 0.164 nan 8.310 nan 0.000 0.457 66 V N 1.286 121.277 119.914 0.128 0.000 2.323 66 V HA -0.074 4.048 4.120 0.003 0.000 0.244 66 V C 2.650 178.827 176.094 0.137 0.000 1.041 66 V CA 1.820 64.208 62.300 0.147 0.000 1.025 66 V CB -1.457 30.454 31.823 0.148 0.000 0.656 66 V HN 0.567 nan 8.190 nan 0.000 0.451 67 G N -0.157 108.704 108.800 0.102 0.000 2.469 67 G HA2 -0.329 3.633 3.960 0.003 0.000 0.220 67 G HA3 -0.329 3.633 3.960 0.003 0.000 0.220 67 G C 1.396 176.364 174.900 0.113 0.000 1.136 67 G CA 1.461 46.617 45.100 0.092 0.000 0.759 67 G HN 0.623 nan 8.290 nan 0.000 0.562 68 N N -0.142 118.631 118.700 0.121 0.000 2.171 68 N HA 0.055 4.796 4.740 0.003 0.000 0.184 68 N C 2.174 177.806 175.510 0.205 0.000 1.021 68 N CA 0.545 53.675 53.050 0.134 0.000 0.854 68 N CB -0.096 38.464 38.487 0.122 0.000 0.994 68 N HN 0.279 nan 8.380 nan 0.000 0.426 69 I N 0.817 121.535 120.570 0.247 0.000 2.208 69 I HA -0.311 3.860 4.170 0.003 0.000 0.245 69 I C 2.438 178.781 176.117 0.377 0.000 1.097 69 I CA 1.167 62.678 61.300 0.352 0.000 1.363 69 I CB -0.157 37.997 38.000 0.256 0.000 1.051 69 I HN 0.283 nan 8.210 nan 0.000 0.413 70 M N 0.383 120.154 119.600 0.285 0.000 2.132 70 M HA -0.102 4.380 4.480 0.003 0.000 0.263 70 M C 2.037 178.490 176.300 0.256 0.000 1.065 70 M CA 2.170 57.629 55.300 0.265 0.000 1.122 70 M CB -0.293 32.418 32.600 0.184 0.000 1.365 70 M HN 0.223 nan 8.290 nan 0.000 0.411 71 G N -0.367 108.555 108.800 0.204 0.000 2.551 71 G HA2 -0.107 3.855 3.960 0.003 0.000 0.216 71 G HA3 -0.107 3.855 3.960 0.003 0.000 0.216 71 G C 1.141 176.151 174.900 0.182 0.000 1.137 71 G CA 0.437 45.650 45.100 0.190 0.000 0.798 71 G HN 0.436 nan 8.290 nan 0.000 0.536 72 N N -0.533 118.179 118.700 0.019 0.000 2.482 72 N HA 0.161 4.903 4.740 0.003 0.000 0.179 72 N C 1.195 176.300 175.510 -0.676 0.000 1.039 72 N CA 0.513 53.283 53.050 -0.466 0.000 0.884 72 N CB 0.097 38.108 38.487 -0.794 0.000 1.113 72 N HN 0.386 nan 8.380 nan 0.000 0.440 73 F N -1.117 119.015 119.950 0.303 0.000 2.640 73 F HA 0.251 4.780 4.527 0.003 0.000 0.285 73 F C 0.342 176.504 175.800 0.603 0.000 1.031 73 F CA -0.296 57.910 58.000 0.344 0.000 1.240 73 F CB 0.502 39.661 39.000 0.266 0.000 1.011 73 F HN -0.084 nan 8.300 nan 0.000 0.656 74 H N 2.353 121.778 119.070 0.593 0.000 2.685 74 H HA 0.352 4.909 4.556 0.003 0.000 0.307 74 H C -2.409 173.050 175.328 0.218 0.000 1.017 74 H CA -2.937 53.364 56.048 0.421 0.000 1.237 74 H CB 1.460 31.431 29.762 0.348 0.000 1.409 74 H HN -0.230 nan 8.280 nan 0.000 0.488 75 P HA 0.073 nan 4.420 nan 0.000 0.249 75 P C -0.482 176.382 177.300 -0.726 0.000 1.593 75 P CA 0.415 63.133 63.100 -0.637 0.000 0.896 75 P CB -0.002 31.197 31.700 -0.836 0.000 1.581 76 H N -1.369 117.579 119.070 -0.202 0.000 2.995 76 H HA 0.498 5.056 4.556 0.003 0.000 0.305 76 H C 0.723 176.078 175.328 0.046 0.000 1.510 76 H CA -0.988 55.011 56.048 -0.082 0.000 1.376 76 H CB 0.676 30.383 29.762 -0.092 0.000 1.918 76 H HN -0.060 nan 8.280 nan 0.000 0.709 77 G N 0.249 109.177 108.800 0.213 0.000 2.483 77 G HA2 -0.032 3.930 3.960 0.003 0.000 0.248 77 G HA3 -0.032 3.930 3.960 0.003 0.000 0.248 77 G C 0.671 175.679 174.900 0.180 0.000 1.248 77 G CA -0.151 45.041 45.100 0.152 0.000 0.838 77 G HN 0.676 nan 8.290 nan 0.000 0.566 78 D N 0.946 121.431 120.400 0.140 0.000 2.158 78 D HA -0.258 4.384 4.640 0.003 0.000 0.197 78 D C 2.396 178.803 176.300 0.179 0.000 0.995 78 D CA 1.780 55.868 54.000 0.147 0.000 0.846 78 D CB -0.744 40.111 40.800 0.092 0.000 0.941 78 D HN 0.449 nan 8.370 nan 0.000 0.456 79 S N 0.450 116.244 115.700 0.157 0.000 2.359 79 S HA -0.197 4.275 4.470 0.003 0.000 0.224 79 S C 2.174 176.887 174.600 0.187 0.000 1.035 79 S CA 1.572 59.880 58.200 0.180 0.000 1.018 79 S CB -0.762 62.520 63.200 0.136 0.000 0.876 79 S HN 0.268 nan 8.310 nan 0.000 0.448 80 S N 2.394 118.195 115.700 0.168 0.000 2.353 80 S HA 0.014 4.486 4.470 0.003 0.000 0.222 80 S C 1.868 176.552 174.600 0.139 0.000 1.035 80 S CA 1.601 59.890 58.200 0.149 0.000 1.025 80 S CB -0.677 62.628 63.200 0.174 0.000 0.902 80 S HN 0.553 nan 8.310 nan 0.000 0.440 81 I N 0.071 120.750 120.570 0.182 0.000 2.127 81 I HA -0.240 3.932 4.170 0.003 0.000 0.241 81 I C 2.357 178.557 176.117 0.138 0.000 1.075 81 I CA 1.723 63.104 61.300 0.135 0.000 1.334 81 I CB -0.455 37.658 38.000 0.189 0.000 1.040 81 I HN 0.266 nan 8.210 nan 0.000 0.405 82 Y N 1.947 122.288 120.300 0.069 0.000 2.200 82 Y HA -0.271 4.281 4.550 0.003 0.000 0.290 82 Y C 2.183 178.115 175.900 0.053 0.000 1.137 82 Y CA 1.673 59.811 58.100 0.064 0.000 1.163 82 Y CB -0.351 38.154 38.460 0.075 0.000 0.988 82 Y HN 0.202 nan 8.280 nan 0.000 0.518 83 D N -0.027 120.377 120.400 0.007 0.000 2.117 83 D HA -0.142 4.500 4.640 0.003 0.000 0.198 83 D C 2.309 178.536 176.300 -0.121 0.000 0.982 83 D CA 1.432 55.377 54.000 -0.092 0.000 0.828 83 D CB -0.624 40.191 40.800 0.024 0.000 0.967 83 D HN 0.449 nan 8.370 nan 0.000 0.464 84 A N 0.796 123.578 122.820 -0.063 0.000 1.940 84 A HA -0.183 4.138 4.320 0.003 0.000 0.219 84 A C 2.202 179.722 177.584 -0.107 0.000 1.176 84 A CA 1.566 53.560 52.037 -0.073 0.000 0.631 84 A CB -0.602 18.366 19.000 -0.054 0.000 0.814 84 A HN 0.215 nan 8.150 nan 0.000 0.446 85 M N -0.548 118.979 119.600 -0.122 0.000 2.067 85 M HA -0.133 4.349 4.480 0.003 0.000 0.260 85 M C 2.000 178.185 176.300 -0.192 0.000 1.069 85 M CA 1.934 57.158 55.300 -0.127 0.000 1.117 85 M CB -0.256 32.298 32.600 -0.077 0.000 1.334 85 M HN 0.200 nan 8.290 nan 0.000 0.407 86 V N 0.526 120.235 119.914 -0.341 0.000 2.324 86 V HA -0.347 3.775 4.120 0.003 0.000 0.250 86 V C 2.474 178.443 176.094 -0.208 0.000 1.060 86 V CA 2.398 64.515 62.300 -0.305 0.000 1.042 86 V CB -0.943 30.644 31.823 -0.393 0.000 0.650 86 V HN 0.541 nan 8.190 nan 0.000 0.450 87 R N -0.543 119.843 120.500 -0.189 0.000 2.081 87 R HA -0.137 4.204 4.340 0.003 0.000 0.235 87 R C 2.273 178.458 176.300 -0.192 0.000 1.131 87 R CA 1.783 57.769 56.100 -0.189 0.000 0.960 87 R CB -0.248 29.971 30.300 -0.135 0.000 0.856 87 R HN 0.435 nan 8.270 nan 0.000 0.436 88 M N 0.387 119.902 119.600 -0.141 0.000 2.539 88 M HA -0.102 4.380 4.480 0.003 0.000 0.261 88 M C 1.651 177.882 176.300 -0.115 0.000 1.069 88 M CA 1.490 56.722 55.300 -0.112 0.000 1.081 88 M CB 0.095 32.647 32.600 -0.080 0.000 1.412 88 M HN 0.169 nan 8.290 nan 0.000 0.482 89 S N -1.054 114.565 115.700 -0.136 0.000 2.597 89 S HA 0.126 4.598 4.470 0.003 0.000 0.224 89 S C 0.339 174.826 174.600 -0.189 0.000 0.955 89 S CA -0.523 57.613 58.200 -0.107 0.000 0.933 89 S CB 0.022 63.193 63.200 -0.048 0.000 0.788 89 S HN 0.444 nan 8.310 nan 0.000 0.488 90 Q N 2.300 121.880 119.800 -0.367 0.000 2.462 90 Q HA 0.314 4.656 4.340 0.003 0.000 0.247 90 Q C 0.745 176.388 176.000 -0.595 0.000 1.044 90 Q CA -0.404 54.925 55.803 -0.789 0.000 0.803 90 Q CB 0.907 28.790 28.738 -1.425 0.000 1.190 90 Q HN 0.762 nan 8.270 nan 0.000 0.507 91 N N 1.244 119.807 118.700 -0.229 0.000 2.247 91 N HA -0.248 4.493 4.740 0.003 0.000 0.189 91 N C 1.254 176.829 175.510 0.109 0.000 1.009 91 N CA 1.487 54.541 53.050 0.005 0.000 0.872 91 N CB -0.151 38.422 38.487 0.143 0.000 0.980 91 N HN 0.745 nan 8.380 nan 0.000 0.436 92 W N 0.727 122.071 121.300 0.074 0.000 2.584 92 W HA 0.277 4.939 4.660 0.003 0.000 0.264 92 W C 1.534 178.149 176.519 0.159 0.000 1.264 92 W CA -0.090 57.314 57.345 0.099 0.000 1.306 92 W CB 0.219 29.713 29.460 0.057 0.000 1.110 92 W HN -0.121 nan 8.180 nan 0.000 0.606 93 K N 0.490 120.702 120.400 -0.314 0.000 2.168 93 K HA 0.082 4.404 4.320 0.003 0.000 0.201 93 K C -0.183 176.468 176.600 0.086 0.000 1.049 93 K CA 0.519 56.750 56.287 -0.093 0.000 0.974 93 K CB -0.297 32.016 32.500 -0.312 0.000 0.792 93 K HN 0.043 nan 8.250 nan 0.000 0.463 94 N N 0.890 119.564 118.700 -0.045 0.000 2.430 94 N HA 0.115 4.856 4.740 0.003 0.000 0.292 94 N C 0.444 175.957 175.510 0.004 0.000 1.051 94 N CA -0.328 52.720 53.050 -0.003 0.000 0.917 94 N CB 1.753 40.211 38.487 -0.048 0.000 1.164 94 N HN 0.026 nan 8.380 nan 0.000 0.484 95 R N 1.430 121.928 120.500 -0.003 0.000 2.081 95 R HA -0.025 4.316 4.340 0.003 0.000 0.235 95 R C -0.413 175.866 176.300 -0.034 0.000 1.131 95 R CA 1.445 57.532 56.100 -0.021 0.000 0.960 95 R CB 0.181 30.447 30.300 -0.057 0.000 0.856 95 R HN 0.576 nan 8.270 nan 0.000 0.436 96 E N 0.672 120.844 120.200 -0.048 0.000 2.207 96 E HA 0.244 4.596 4.350 0.003 0.000 0.250 96 E C -1.019 175.541 176.600 -0.067 0.000 0.890 96 E CA -0.363 55.987 56.400 -0.082 0.000 0.749 96 E CB 1.414 31.010 29.700 -0.173 0.000 1.193 96 E HN 0.208 nan 8.360 nan 0.000 0.423 97 I N 3.969 124.503 120.570 -0.059 0.000 2.815 97 I HA -0.141 4.030 4.170 0.003 0.000 0.291 97 I C 0.443 176.529 176.117 -0.051 0.000 1.209 97 I CA 0.858 62.125 61.300 -0.055 0.000 1.431 97 I CB 0.639 38.616 38.000 -0.039 0.000 1.351 97 I HN 0.728 nan 8.210 nan 0.000 0.585 98 L N 6.981 128.178 121.223 -0.042 0.000 2.920 98 L HA 0.273 4.614 4.340 0.003 0.000 0.257 98 L C -0.508 176.348 176.870 -0.023 0.000 1.150 98 L CA 0.067 54.890 54.840 -0.029 0.000 0.959 98 L CB 0.765 42.813 42.059 -0.018 0.000 1.321 98 L HN 0.292 nan 8.230 nan 0.000 0.555 99 V N 0.888 120.788 119.914 -0.024 0.000 2.638 99 V HA 0.250 4.372 4.120 0.003 0.000 0.306 99 V C -0.711 175.392 176.094 0.016 0.000 1.052 99 V CA -0.690 61.605 62.300 -0.008 0.000 0.885 99 V CB 2.298 34.113 31.823 -0.013 0.000 0.999 99 V HN 0.194 nan 8.190 nan 0.000 0.424 100 E N 5.292 125.515 120.200 0.039 0.000 2.175 100 E HA 0.692 5.043 4.350 0.003 0.000 0.278 100 E C -0.681 176.049 176.600 0.215 0.000 0.969 100 E CA -0.650 55.818 56.400 0.113 0.000 0.796 100 E CB 2.526 32.302 29.700 0.126 0.000 1.104 100 E HN 0.578 nan 8.360 nan 0.000 0.395 101 M N 2.447 122.185 119.600 0.230 0.000 2.602 101 M HA 0.321 4.802 4.480 0.003 0.000 0.312 101 M C -1.498 174.960 176.300 0.264 0.000 1.181 101 M CA -0.548 54.903 55.300 0.252 0.000 0.910 101 M CB 2.224 34.925 32.600 0.168 0.000 1.723 101 M HN 0.654 nan 8.290 nan 0.000 0.459 102 H N 2.180 121.293 119.070 0.072 0.000 2.587 102 H HA 0.669 5.227 4.556 0.003 0.000 0.325 102 H C -0.210 175.128 175.328 0.016 0.000 1.012 102 H CA -0.153 55.848 56.048 -0.079 0.000 1.213 102 H CB 1.401 30.959 29.762 -0.340 0.000 1.431 102 H HN 0.970 nan 8.280 nan 0.000 0.492 103 G N 2.742 111.601 108.800 0.100 0.000 2.334 103 G HA2 -0.229 3.733 3.960 0.003 0.000 0.315 103 G HA3 -0.229 3.733 3.960 0.003 0.000 0.315 103 G C -1.272 173.676 174.900 0.080 0.000 1.284 103 G CA -1.159 43.986 45.100 0.075 0.000 0.985 103 G HN 0.590 nan 8.290 nan 0.000 0.504 104 N N 1.171 119.904 118.700 0.056 0.000 2.416 104 N HA 0.226 4.968 4.740 0.003 0.000 0.265 104 N C 0.612 176.189 175.510 0.113 0.000 1.195 104 N CA 0.211 53.296 53.050 0.059 0.000 0.943 104 N CB 0.161 38.650 38.487 0.003 0.000 1.115 104 N HN 0.733 nan 8.380 nan 0.000 0.481 105 N N 3.331 122.118 118.700 0.145 0.000 2.535 105 N HA 0.262 5.004 4.740 0.003 0.000 0.294 105 N C 0.497 176.149 175.510 0.237 0.000 1.408 105 N CA -0.035 53.112 53.050 0.161 0.000 0.927 105 N CB -0.191 38.378 38.487 0.137 0.000 1.276 105 N HN 0.650 nan 8.380 nan 0.000 0.505 106 G N 0.047 108.971 108.800 0.207 0.000 2.725 106 G HA2 0.053 4.014 3.960 0.003 0.000 0.220 106 G HA3 0.053 4.014 3.960 0.003 0.000 0.220 106 G C -0.625 174.393 174.900 0.196 0.000 1.357 106 G CA -0.114 45.131 45.100 0.242 0.000 0.866 106 G HN 1.488 nan 8.290 nan 0.000 0.548 107 S N -2.496 113.196 115.700 -0.012 0.000 2.655 107 S HA 0.600 5.072 4.470 0.003 0.000 0.266 107 S C 1.099 175.192 174.600 -0.845 0.000 1.149 107 S CA 0.294 58.114 58.200 -0.634 0.000 0.818 107 S CB 0.739 63.730 63.200 -0.348 0.000 1.130 107 S HN 1.054 nan 8.310 nan 0.000 0.476 108 M N 0.953 119.904 119.600 -1.081 0.000 2.229 108 M HA 0.005 4.487 4.480 0.003 0.000 0.264 108 M C 2.022 178.128 176.300 -0.323 0.000 1.063 108 M CA 2.176 57.036 55.300 -0.733 0.000 1.114 108 M CB -1.344 30.909 32.600 -0.578 0.000 1.387 108 M HN 0.969 nan 8.290 nan 0.000 0.420 109 D N -0.009 120.237 120.400 -0.257 0.000 2.358 109 D HA 0.318 4.960 4.640 0.003 0.000 0.241 109 D C 1.488 177.734 176.300 -0.091 0.000 1.094 109 D CA 0.644 54.559 54.000 -0.140 0.000 0.907 109 D CB -0.900 39.831 40.800 -0.115 0.000 0.893 109 D HN 0.633 nan 8.370 nan 0.000 0.528 110 G N 1.311 110.059 108.800 -0.087 0.000 2.179 110 G HA2 -0.205 3.757 3.960 0.003 0.000 0.257 110 G HA3 -0.205 3.757 3.960 0.003 0.000 0.257 110 G C -0.054 174.851 174.900 0.010 0.000 1.010 110 G CA 0.365 45.459 45.100 -0.010 0.000 0.736 110 G HN 0.812 nan 8.290 nan 0.000 0.513 111 D N 0.266 120.662 120.400 -0.007 0.000 2.382 111 D HA 0.474 5.115 4.640 0.003 0.000 0.240 111 D C -2.172 174.154 176.300 0.044 0.000 1.146 111 D CA -1.698 52.308 54.000 0.009 0.000 0.897 111 D CB 0.072 40.865 40.800 -0.012 0.000 1.197 111 D HN 0.178 nan 8.370 nan 0.000 0.432 112 P HA 0.203 nan 4.420 nan 0.000 0.271 112 P C -2.419 174.928 177.300 0.078 0.000 1.226 112 P CA -0.903 62.235 63.100 0.064 0.000 0.765 112 P CB -0.120 31.612 31.700 0.053 0.000 0.835 113 P HA 0.117 nan 4.420 nan 0.000 0.269 113 P C -0.302 177.093 177.300 0.157 0.000 1.215 113 P CA -0.124 63.056 63.100 0.133 0.000 0.780 113 P CB 0.434 32.214 31.700 0.134 0.000 0.898 114 A N 2.414 125.319 122.820 0.141 0.000 2.462 114 A HA 0.451 4.773 4.320 0.003 0.000 0.243 114 A C 0.651 178.427 177.584 0.320 0.000 1.076 114 A CA 0.014 52.127 52.037 0.127 0.000 0.773 114 A CB -0.527 18.476 19.000 0.005 0.000 1.010 114 A HN 0.645 nan 8.150 nan 0.000 0.493 115 A N 2.674 125.685 122.820 0.319 0.000 2.547 115 A HA 0.306 4.627 4.320 0.003 0.000 0.233 115 A C 1.461 179.019 177.584 -0.042 0.000 1.067 115 A CA 0.503 52.642 52.037 0.171 0.000 0.763 115 A CB -0.383 18.727 19.000 0.183 0.000 1.007 115 A HN 1.506 nan 8.150 nan 0.000 0.506 116 M N 1.851 121.062 119.600 -0.648 0.000 2.426 116 M HA -0.179 4.302 4.480 0.003 0.000 0.261 116 M C 1.612 177.782 176.300 -0.217 0.000 1.068 116 M CA 2.230 57.114 55.300 -0.693 0.000 1.066 116 M CB -0.586 31.474 32.600 -0.898 0.000 1.399 116 M HN 0.793 nan 8.290 nan 0.000 0.449 117 R N -0.501 119.877 120.500 -0.204 0.000 2.323 117 R HA -0.028 4.314 4.340 0.003 0.000 0.198 117 R C 0.142 176.261 176.300 -0.302 0.000 0.988 117 R CA 0.807 56.752 56.100 -0.258 0.000 1.041 117 R CB -0.324 29.761 30.300 -0.358 0.000 0.926 117 R HN 0.492 nan 8.270 nan 0.000 0.476 118 Y N 0.550 120.847 120.300 -0.005 0.000 2.701 118 Y HA 0.117 4.669 4.550 0.003 0.000 0.275 118 Y C 1.375 177.312 175.900 0.061 0.000 1.133 118 Y CA 0.500 58.617 58.100 0.029 0.000 1.241 118 Y CB 0.321 38.803 38.460 0.038 0.000 1.389 118 Y HN 0.086 nan 8.280 nan 0.000 0.486 119 T N -0.438 114.276 114.554 0.266 0.000 2.788 119 T HA 0.501 4.853 4.350 0.003 0.000 0.280 119 T C -0.275 174.554 174.700 0.216 0.000 0.984 119 T CA -0.644 61.607 62.100 0.252 0.000 0.972 119 T CB 1.735 70.799 68.868 0.327 0.000 1.039 119 T HN 0.101 nan 8.240 nan 0.000 0.530 120 E N -0.742 119.601 120.200 0.237 0.000 2.356 120 E HA 0.609 4.961 4.350 0.003 0.000 0.275 120 E C -1.164 175.627 176.600 0.320 0.000 0.904 120 E CA -1.275 55.273 56.400 0.247 0.000 0.757 120 E CB 2.449 32.290 29.700 0.234 0.000 1.232 120 E HN 0.952 nan 8.360 nan 0.000 0.442 121 A N 1.940 124.945 122.820 0.308 0.000 2.566 121 A HA 0.886 5.208 4.320 0.003 0.000 0.292 121 A C -1.050 176.587 177.584 0.089 0.000 1.112 121 A CA -0.747 51.444 52.037 0.257 0.000 0.707 121 A CB 1.917 21.020 19.000 0.172 0.000 1.302 121 A HN 0.710 nan 8.150 nan 0.000 0.409 122 R N 0.160 120.626 120.500 -0.057 0.000 2.747 122 R HA 0.667 5.008 4.340 0.003 0.000 0.272 122 R C -1.713 174.537 176.300 -0.082 0.000 1.032 122 R CA -0.918 55.093 56.100 -0.148 0.000 0.896 122 R CB 0.490 30.560 30.300 -0.383 0.000 1.253 122 R HN 0.540 nan 8.270 nan 0.000 0.461 123 L N 1.895 123.090 121.223 -0.046 0.000 2.436 123 L HA 0.269 4.611 4.340 0.003 0.000 0.265 123 L C 0.857 177.742 176.870 0.024 0.000 1.168 123 L CA -0.444 54.394 54.840 -0.003 0.000 0.815 123 L CB 1.474 43.542 42.059 0.015 0.000 1.109 123 L HN 0.924 nan 8.230 nan 0.000 0.462 124 S N 0.302 116.011 115.700 0.015 0.000 2.661 124 S HA 0.093 4.565 4.470 0.003 0.000 0.265 124 S C 0.783 175.368 174.600 -0.025 0.000 1.225 124 S CA -0.455 57.754 58.200 0.015 0.000 0.986 124 S CB 1.409 64.593 63.200 -0.026 0.000 1.008 124 S HN 0.733 nan 8.310 nan 0.000 0.565 125 E N -0.163 119.933 120.200 -0.174 0.000 2.047 125 E HA -0.085 4.267 4.350 0.003 0.000 0.191 125 E C 1.815 178.327 176.600 -0.145 0.000 0.987 125 E CA 0.916 57.031 56.400 -0.475 0.000 0.799 125 E CB -0.208 29.069 29.700 -0.706 0.000 0.752 125 E HN 0.728 nan 8.360 nan 0.000 0.449 126 I N 0.496 120.899 120.570 -0.278 0.000 2.454 126 I HA -0.231 3.940 4.170 0.003 0.000 0.254 126 I C 2.179 178.246 176.117 -0.083 0.000 1.156 126 I CA 1.011 61.960 61.300 -0.585 0.000 1.433 126 I CB -0.140 37.181 38.000 -1.131 0.000 1.082 126 I HN 0.223 nan 8.210 nan 0.000 0.432 127 A N 0.540 123.344 122.820 -0.027 0.000 1.933 127 A HA -0.163 4.158 4.320 0.003 0.000 0.218 127 A C 2.337 179.966 177.584 0.075 0.000 1.175 127 A CA 1.643 53.714 52.037 0.055 0.000 0.628 127 A CB -1.419 17.590 19.000 0.016 0.000 0.814 127 A HN 0.503 nan 8.150 nan 0.000 0.444 128 G N -1.815 107.019 108.800 0.057 0.000 2.462 128 G HA2 -0.242 3.720 3.960 0.003 0.000 0.220 128 G HA3 -0.242 3.720 3.960 0.003 0.000 0.220 128 G C 1.401 176.282 174.900 -0.032 0.000 1.121 128 G CA 1.181 46.288 45.100 0.011 0.000 0.758 128 G HN 0.594 nan 8.290 nan 0.000 0.559 129 Y N 0.289 120.619 120.300 0.051 0.000 2.242 129 Y HA 0.072 4.623 4.550 0.002 0.000 0.291 129 Y C 2.750 178.716 175.900 0.111 0.000 1.137 129 Y CA 0.648 58.819 58.100 0.118 0.000 1.181 129 Y CB -0.100 38.459 38.460 0.166 0.000 0.989 129 Y HN 0.077 nan 8.280 nan 0.000 0.527 130 L N -0.682 120.664 121.223 0.205 0.000 2.131 130 L HA -0.233 4.109 4.340 0.003 0.000 0.210 130 L C 1.662 178.542 176.870 0.015 0.000 1.092 130 L CA 1.216 56.068 54.840 0.020 0.000 0.759 130 L CB -0.445 41.581 42.059 -0.054 0.000 0.903 130 L HN 0.292 nan 8.230 nan 0.000 0.435 131 L N -0.916 120.320 121.223 0.021 0.000 2.591 131 L HA 0.032 4.373 4.340 0.003 0.000 0.228 131 L C 1.248 178.111 176.870 -0.011 0.000 1.133 131 L CA -0.100 54.746 54.840 0.010 0.000 0.880 131 L CB -0.128 41.937 42.059 0.010 0.000 1.033 131 L HN 0.246 nan 8.230 nan 0.000 0.450 132 Q N 1.333 121.114 119.800 -0.031 0.000 2.247 132 Q HA -0.123 4.219 4.340 0.003 0.000 0.288 132 Q C -0.261 175.711 176.000 -0.047 0.000 1.079 132 Q CA 0.554 56.317 55.803 -0.067 0.000 0.932 132 Q CB 0.319 29.004 28.738 -0.088 0.000 1.133 132 Q HN 0.226 nan 8.270 nan 0.000 0.377 133 D N 2.501 122.864 120.400 -0.061 0.000 3.059 133 D HA -0.256 4.386 4.640 0.003 0.000 0.208 133 D C 0.539 176.783 176.300 -0.092 0.000 1.079 133 D CA 0.979 54.931 54.000 -0.081 0.000 0.986 133 D CB -1.373 39.380 40.800 -0.078 0.000 1.090 133 D HN 0.765 nan 8.370 nan 0.000 0.428 134 I N 1.003 121.550 120.570 -0.038 0.000 2.454 134 I HA -0.224 3.947 4.170 0.003 0.000 0.254 134 I C 2.017 178.126 176.117 -0.013 0.000 1.156 134 I CA 1.592 62.908 61.300 0.026 0.000 1.433 134 I CB 0.248 38.322 38.000 0.122 0.000 1.082 134 I HN 0.018 nan 8.210 nan 0.000 0.432 135 E N 1.255 121.399 120.200 -0.094 0.000 2.476 135 E HA -0.108 4.243 4.350 0.003 0.000 0.191 135 E C 0.553 176.893 176.600 -0.435 0.000 1.064 135 E CA 0.299 56.587 56.400 -0.187 0.000 0.866 135 E CB -0.273 29.360 29.700 -0.113 0.000 0.952 135 E HN 0.442 nan 8.360 nan 0.000 0.492 136 K N 1.631 121.707 120.400 -0.540 0.000 2.814 136 K HA 0.180 4.502 4.320 0.003 0.000 0.213 136 K C -0.563 175.502 176.600 -0.893 0.000 1.113 136 K CA -0.297 55.287 56.287 -1.172 0.000 1.145 136 K CB 0.148 32.207 32.500 -0.734 0.000 0.948 136 K HN -0.029 nan 8.250 nan 0.000 0.464 137 K N 0.722 120.799 120.400 -0.539 0.000 3.689 137 K HA -0.170 4.152 4.320 0.003 0.000 0.276 137 K C 0.144 176.659 176.600 -0.140 0.000 0.932 137 K CA 1.018 57.151 56.287 -0.256 0.000 0.758 137 K CB -1.786 30.620 32.500 -0.157 0.000 1.500 137 K HN 0.493 nan 8.250 nan 0.000 0.448 138 T N -3.396 111.095 114.554 -0.105 0.000 3.085 138 T HA 0.382 4.734 4.350 0.003 0.000 0.264 138 T C 0.261 174.918 174.700 -0.071 0.000 1.019 138 T CA -0.337 61.703 62.100 -0.099 0.000 0.910 138 T CB 0.832 69.627 68.868 -0.122 0.000 1.059 138 T HN 0.097 nan 8.240 nan 0.000 0.542 139 V N 1.869 121.779 119.914 -0.007 0.000 2.971 139 V HA 0.396 4.517 4.120 0.003 0.000 0.281 139 V C -2.838 173.297 176.094 0.069 0.000 1.470 139 V CA -1.847 60.459 62.300 0.010 0.000 0.966 139 V CB 2.667 34.488 31.823 -0.004 0.000 1.156 139 V HN 0.094 nan 8.190 nan 0.000 0.441 140 P HA 0.355 nan 4.420 nan 0.000 0.271 140 P C -1.148 176.122 177.300 -0.049 0.000 1.226 140 P CA 0.223 63.337 63.100 0.023 0.000 0.765 140 P CB 0.030 31.730 31.700 -0.000 0.000 0.835 141 F N 2.007 121.881 119.950 -0.126 0.000 2.425 141 F HA 0.651 5.179 4.527 0.002 0.000 0.331 141 F C 0.748 176.445 175.800 -0.171 0.000 1.085 141 F CA -0.169 57.722 58.000 -0.183 0.000 1.028 141 F CB 1.533 40.395 39.000 -0.230 0.000 1.177 141 F HN 0.321 nan 8.300 nan 0.000 0.487 142 A N 2.110 124.886 122.820 -0.074 0.000 2.486 142 A HA 0.697 5.018 4.320 0.003 0.000 0.289 142 A C -1.886 175.668 177.584 -0.050 0.000 1.176 142 A CA -0.729 51.285 52.037 -0.038 0.000 0.757 142 A CB 0.561 19.578 19.000 0.028 0.000 1.337 142 A HN 0.769 nan 8.150 nan 0.000 0.423 143 W N 1.086 122.434 121.300 0.080 0.000 2.251 143 W HA 0.396 5.058 4.660 0.003 0.000 0.329 143 W C 1.060 177.612 176.519 0.055 0.000 1.234 143 W CA 0.199 57.584 57.345 0.067 0.000 1.228 143 W CB 0.816 30.300 29.460 0.041 0.000 1.135 143 W HN 0.931 nan 8.180 nan 0.000 0.576 144 N N 0.702 119.575 118.700 0.288 0.000 2.294 144 N HA 0.108 4.850 4.740 0.003 0.000 0.248 144 N C 0.892 176.418 175.510 0.027 0.000 1.300 144 N CA -0.482 52.610 53.050 0.070 0.000 0.925 144 N CB 0.361 38.708 38.487 -0.233 0.000 1.188 144 N HN 0.486 nan 8.380 nan 0.000 0.512 145 F N -1.821 118.212 119.950 0.140 0.000 2.171 145 F HA 0.013 4.541 4.527 0.002 0.000 0.300 145 F C 1.541 177.367 175.800 0.044 0.000 1.090 145 F CA 0.693 58.742 58.000 0.081 0.000 1.293 145 F CB -0.738 38.291 39.000 0.048 0.000 1.013 145 F HN 0.319 nan 8.300 nan 0.000 0.486 146 D N 0.334 120.588 120.400 -0.244 0.000 2.218 146 D HA -0.166 4.476 4.640 0.003 0.000 0.204 146 D C 0.402 176.657 176.300 -0.074 0.000 0.976 146 D CA 1.588 55.536 54.000 -0.086 0.000 0.853 146 D CB -0.576 40.087 40.800 -0.229 0.000 0.939 146 D HN 0.375 nan 8.370 nan 0.000 0.481 147 D N -0.816 119.544 120.400 -0.067 0.000 2.699 147 D HA -0.155 4.486 4.640 0.003 0.000 0.239 147 D C 0.662 176.874 176.300 -0.146 0.000 1.136 147 D CA 1.143 55.041 54.000 -0.171 0.000 0.668 147 D CB -1.291 39.275 40.800 -0.389 0.000 1.060 147 D HN 0.423 nan 8.370 nan 0.000 0.429 148 T N -3.171 111.433 114.554 0.082 0.000 3.004 148 T HA 0.289 4.640 4.350 0.003 0.000 0.266 148 T C 0.377 175.248 174.700 0.284 0.000 0.986 148 T CA -0.022 62.146 62.100 0.113 0.000 0.902 148 T CB 1.718 70.577 68.868 -0.016 0.000 1.118 148 T HN 0.326 nan 8.240 nan 0.000 0.522 149 E N 0.046 120.480 120.200 0.389 0.000 2.401 149 E HA 0.417 4.768 4.350 0.003 0.000 0.280 149 E C -1.824 174.869 176.600 0.154 0.000 1.039 149 E CA -0.849 55.682 56.400 0.219 0.000 0.814 149 E CB 1.552 31.292 29.700 0.066 0.000 1.275 149 E HN 0.066 nan 8.360 nan 0.000 0.448 150 K N 1.538 121.958 120.400 0.033 0.000 2.156 150 K HA 0.396 4.718 4.320 0.003 0.000 0.250 150 K C -0.824 175.986 176.600 0.350 0.000 0.955 150 K CA -0.710 55.589 56.287 0.019 0.000 0.855 150 K CB 1.947 34.309 32.500 -0.231 0.000 1.101 150 K HN 0.446 nan 8.250 nan 0.000 0.434 151 E N 2.497 122.770 120.200 0.122 0.000 2.317 151 E HA 0.390 4.741 4.350 0.003 0.000 0.270 151 E C -2.723 173.208 176.600 -1.116 0.000 0.885 151 E CA -2.424 53.733 56.400 -0.406 0.000 0.760 151 E CB 2.367 32.004 29.700 -0.106 0.000 1.227 151 E HN 0.165 nan 8.360 nan 0.000 0.434 152 P HA 0.098 nan 4.420 nan 0.000 0.279 152 P C 0.390 177.273 177.300 -0.694 0.000 1.239 152 P CA -0.119 62.119 63.100 -1.438 0.000 0.789 152 P CB 1.036 32.059 31.700 -1.128 0.000 0.933 153 T N -0.622 113.646 114.554 -0.477 0.000 3.054 153 T HA 0.159 4.510 4.350 0.003 0.000 0.259 153 T C 0.604 175.160 174.700 -0.240 0.000 1.092 153 T CA 0.335 62.275 62.100 -0.266 0.000 1.121 153 T CB -0.109 68.670 68.868 -0.149 0.000 0.912 153 T HN 0.283 nan 8.240 nan 0.000 0.489 154 V N 0.408 120.167 119.914 -0.258 0.000 3.178 154 V HA 0.565 4.686 4.120 0.003 0.000 0.302 154 V C -1.653 174.333 176.094 -0.181 0.000 1.262 154 V CA -1.518 60.654 62.300 -0.212 0.000 1.030 154 V CB 2.277 33.981 31.823 -0.199 0.000 1.074 154 V HN 0.395 nan 8.190 nan 0.000 0.438 155 L N 5.151 126.290 121.223 -0.139 0.000 2.360 155 L HA 0.496 4.837 4.340 0.003 0.000 0.271 155 L C -1.648 175.251 176.870 0.049 0.000 1.057 155 L CA -1.745 53.051 54.840 -0.074 0.000 0.803 155 L CB 1.471 43.482 42.059 -0.081 0.000 1.207 155 L HN 0.439 nan 8.230 nan 0.000 0.445 156 P HA -0.218 nan 4.420 nan 0.000 0.216 156 P C 0.221 177.572 177.300 0.086 0.000 1.150 156 P CA 1.400 64.522 63.100 0.037 0.000 0.843 156 P CB 0.103 31.792 31.700 -0.017 0.000 0.787 157 A N -1.607 121.238 122.820 0.041 0.000 2.060 157 A HA -0.088 4.233 4.320 0.003 0.000 0.267 157 A C 1.333 178.971 177.584 0.090 0.000 1.378 157 A CA 0.434 52.469 52.037 -0.003 0.000 0.733 157 A CB -1.867 17.151 19.000 0.031 0.000 1.188 157 A HN 0.331 nan 8.150 nan 0.000 0.311 158 A N 1.266 124.167 122.820 0.136 0.000 2.167 158 A HA 0.452 4.774 4.320 0.003 0.000 0.214 158 A C 0.677 178.502 177.584 0.403 0.000 1.151 158 A CA 1.455 53.658 52.037 0.277 0.000 0.735 158 A CB -0.356 18.871 19.000 0.377 0.000 0.802 158 A HN 2.004 nan 8.150 nan 0.000 0.467 159 F N -3.311 116.737 119.950 0.164 0.000 2.654 159 F HA 0.747 5.275 4.527 0.002 0.000 0.334 159 F C -3.229 172.530 175.800 -0.067 0.000 1.078 159 F CA -3.807 54.230 58.000 0.063 0.000 0.986 159 F CB 0.542 39.499 39.000 -0.071 0.000 1.362 159 F HN -0.291 nan 8.300 nan 0.000 0.498 160 P HA 0.236 nan 4.420 nan 0.000 0.232 160 P C -0.178 176.852 177.300 -0.449 0.000 1.814 160 P CA 0.024 62.606 63.100 -0.864 0.000 1.085 160 P CB 0.367 31.442 31.700 -1.043 0.000 1.901 161 N N 2.236 120.604 118.700 -0.553 0.000 2.205 161 N HA -0.166 4.576 4.740 0.003 0.000 0.186 161 N C 1.425 176.820 175.510 -0.191 0.000 1.015 161 N CA 1.051 53.890 53.050 -0.352 0.000 0.862 161 N CB -0.585 37.627 38.487 -0.459 0.000 0.986 161 N HN 0.201 nan 8.380 nan 0.000 0.429 162 L N 0.085 121.174 121.223 -0.224 0.000 1.970 162 L HA -0.186 4.155 4.340 0.003 0.000 0.212 162 L C 2.019 178.797 176.870 -0.154 0.000 1.071 162 L CA 1.514 56.255 54.840 -0.166 0.000 0.751 162 L CB -0.509 41.449 42.059 -0.169 0.000 0.889 162 L HN 0.311 nan 8.230 nan 0.000 0.432 163 L N -1.323 119.766 121.223 -0.225 0.000 2.056 163 L HA -0.201 4.141 4.340 0.003 0.000 0.207 163 L C 2.486 179.267 176.870 -0.149 0.000 1.078 163 L CA 0.697 55.354 54.840 -0.305 0.000 0.749 163 L CB -0.387 41.407 42.059 -0.441 0.000 0.901 163 L HN 0.132 nan 8.230 nan 0.000 0.433 164 V N 0.353 120.221 119.914 -0.077 0.000 2.214 164 V HA -0.302 3.820 4.120 0.003 0.000 0.245 164 V C 2.051 178.152 176.094 0.012 0.000 1.047 164 V CA 2.082 64.389 62.300 0.012 0.000 0.998 164 V CB -0.500 31.378 31.823 0.092 0.000 0.633 164 V HN 0.504 nan 8.190 nan 0.000 0.446 165 N N -0.294 118.414 118.700 0.014 0.000 2.457 165 N HA 0.109 4.851 4.740 0.003 0.000 0.180 165 N C 1.027 176.545 175.510 0.014 0.000 1.050 165 N CA 0.985 54.039 53.050 0.007 0.000 0.906 165 N CB 0.172 38.666 38.487 0.011 0.000 0.968 165 N HN 0.609 nan 8.380 nan 0.000 0.445 166 G N 0.336 109.141 108.800 0.009 0.000 2.645 166 G HA2 -0.204 3.757 3.960 0.003 0.000 0.246 166 G HA3 -0.204 3.757 3.960 0.003 0.000 0.246 166 G C -0.514 174.411 174.900 0.041 0.000 1.322 166 G CA 0.109 45.232 45.100 0.039 0.000 0.898 166 G HN 0.527 nan 8.290 nan 0.000 0.573 167 S N -1.723 114.025 115.700 0.079 0.000 2.580 167 S HA 0.804 5.276 4.470 0.003 0.000 0.281 167 S C -0.641 174.012 174.600 0.087 0.000 1.129 167 S CA 1.098 59.334 58.200 0.060 0.000 0.862 167 S CB 1.230 64.438 63.200 0.013 0.000 1.090 167 S HN 2.613 nan 8.310 nan 0.000 0.451 168 T N -0.206 114.388 114.554 0.067 0.000 3.097 168 T HA 0.730 5.082 4.350 0.003 0.000 0.332 168 T C 0.010 174.728 174.700 0.029 0.000 1.269 168 T CA -0.062 62.072 62.100 0.057 0.000 1.076 168 T CB 0.954 69.870 68.868 0.080 0.000 1.209 168 T HN 2.009 nan 8.240 nan 0.000 0.474 169 G N 2.127 110.939 108.800 0.020 0.000 2.885 169 G HA2 0.280 4.241 3.960 0.003 0.000 0.233 169 G HA3 0.280 4.241 3.960 0.003 0.000 0.233 169 G C -0.745 174.172 174.900 0.028 0.000 2.964 169 G CA -0.728 44.386 45.100 0.024 0.000 0.824 169 G HN 0.967 nan 8.290 nan 0.000 0.441 170 I N 1.995 122.580 120.570 0.024 0.000 2.529 170 I HA 0.429 4.600 4.170 0.003 0.000 0.284 170 I C 0.583 176.719 176.117 0.032 0.000 1.088 170 I CA -0.602 60.719 61.300 0.035 0.000 1.062 170 I CB 1.877 39.899 38.000 0.037 0.000 1.218 170 I HN 0.336 nan 8.210 nan 0.000 0.442 171 S N 4.641 120.370 115.700 0.048 0.000 3.831 171 S HA 0.827 5.298 4.470 0.003 0.000 0.222 171 S C -0.035 174.593 174.600 0.047 0.000 1.036 171 S CA -0.628 57.586 58.200 0.023 0.000 1.519 171 S CB 1.279 64.488 63.200 0.015 0.000 1.039 171 S HN 0.574 nan 8.310 nan 0.000 0.690 172 A N -0.469 122.375 122.820 0.041 0.000 2.273 172 A HA 0.721 5.042 4.320 0.003 0.000 0.315 172 A C 0.978 178.650 177.584 0.146 0.000 1.256 172 A CA -0.084 52.005 52.037 0.087 0.000 0.851 172 A CB -0.315 18.681 19.000 -0.008 0.000 1.172 172 A HN 2.204 nan 8.150 nan 0.000 0.508 173 G N 1.504 110.348 108.800 0.074 0.000 2.579 173 G HA2 -0.268 3.694 3.960 0.003 0.000 0.222 173 G HA3 -0.268 3.694 3.960 0.003 0.000 0.222 173 G C 0.102 174.790 174.900 -0.353 0.000 1.201 173 G CA 0.572 45.583 45.100 -0.147 0.000 0.710 173 G HN 0.985 nan 8.290 nan 0.000 0.516 174 Y N 0.962 121.277 120.300 0.025 0.000 2.549 174 Y HA 0.786 5.337 4.550 0.003 0.000 0.339 174 Y C 0.506 176.412 175.900 0.010 0.000 1.053 174 Y CA -0.701 57.409 58.100 0.016 0.000 1.105 174 Y CB 1.926 40.391 38.460 0.009 0.000 1.258 174 Y HN 0.628 nan 8.280 nan 0.000 0.478 175 A N 0.413 123.337 122.820 0.173 0.000 2.435 175 A HA 0.826 5.147 4.320 0.003 0.000 0.296 175 A C -1.066 176.572 177.584 0.090 0.000 1.147 175 A CA -0.792 51.306 52.037 0.101 0.000 0.775 175 A CB 1.902 20.938 19.000 0.060 0.000 1.340 175 A HN 0.600 nan 8.150 nan 0.000 0.427 176 T N 0.101 114.689 114.554 0.058 0.000 2.921 176 T HA 0.580 4.932 4.350 0.003 0.000 0.297 176 T C -2.021 172.709 174.700 0.050 0.000 1.013 176 T CA -0.281 61.852 62.100 0.055 0.000 0.990 176 T CB 0.825 69.715 68.868 0.037 0.000 1.023 176 T HN 0.586 nan 8.240 nan 0.000 0.447 177 D N 3.365 123.801 120.400 0.059 0.000 2.686 177 D HA 0.521 5.163 4.640 0.003 0.000 0.249 177 D C -0.741 175.646 176.300 0.144 0.000 1.260 177 D CA -0.207 53.834 54.000 0.068 0.000 0.910 177 D CB 1.160 41.921 40.800 -0.065 0.000 1.323 177 D HN 0.452 nan 8.370 nan 0.000 0.561 178 I N 3.555 124.240 120.570 0.192 0.000 2.466 178 I HA 0.415 4.587 4.170 0.003 0.000 0.289 178 I C -2.371 173.881 176.117 0.225 0.000 1.026 178 I CA -2.259 59.172 61.300 0.217 0.000 1.078 178 I CB 2.186 40.266 38.000 0.133 0.000 1.249 178 I HN 0.071 nan 8.210 nan 0.000 0.429 179 P HA 0.372 nan 4.420 nan 0.000 0.281 179 P C -2.675 174.518 177.300 -0.178 0.000 1.249 179 P CA -2.072 60.901 63.100 -0.213 0.000 0.810 179 P CB 0.062 31.319 31.700 -0.738 0.000 1.008 180 P HA 0.240 nan 4.420 nan 0.000 0.272 180 P C -0.783 176.333 177.300 -0.307 0.000 1.223 180 P CA 0.383 63.336 63.100 -0.245 0.000 0.784 180 P CB 0.275 31.781 31.700 -0.323 0.000 0.923 181 H N -0.426 118.503 119.070 -0.234 0.000 2.797 181 H HA 0.286 4.843 4.556 0.003 0.000 0.372 181 H C 0.213 175.460 175.328 -0.135 0.000 1.168 181 H CA -0.785 55.153 56.048 -0.184 0.000 1.163 181 H CB 0.884 30.574 29.762 -0.120 0.000 1.778 181 H HN 0.289 nan 8.280 nan 0.000 0.551 182 N N 3.023 121.718 118.700 -0.007 0.000 2.429 182 N HA -0.080 4.662 4.740 0.003 0.000 0.271 182 N C 1.370 176.876 175.510 -0.007 0.000 1.272 182 N CA 0.164 53.202 53.050 -0.021 0.000 0.921 182 N CB 0.422 38.894 38.487 -0.025 0.000 1.128 182 N HN 0.669 nan 8.380 nan 0.000 0.481 183 L N 4.395 125.598 121.223 -0.033 0.000 2.030 183 L HA -0.351 3.991 4.340 0.003 0.000 0.222 183 L C 1.989 178.843 176.870 -0.027 0.000 1.082 183 L CA 2.387 57.198 54.840 -0.048 0.000 0.785 183 L CB -0.545 41.442 42.059 -0.119 0.000 0.895 183 L HN 0.694 nan 8.230 nan 0.000 0.439 184 A N -0.439 122.370 122.820 -0.019 0.000 1.883 184 A HA -0.274 4.047 4.320 0.003 0.000 0.217 184 A C 1.951 179.545 177.584 0.018 0.000 1.186 184 A CA 2.004 54.040 52.037 -0.002 0.000 0.624 184 A CB -0.667 18.335 19.000 0.002 0.000 0.822 184 A HN 0.674 nan 8.150 nan 0.000 0.444 185 E N -0.380 119.837 120.200 0.029 0.000 2.038 185 E HA -0.154 4.197 4.350 0.003 0.000 0.195 185 E C 2.022 178.645 176.600 0.038 0.000 1.000 185 E CA 1.438 57.873 56.400 0.058 0.000 0.803 185 E CB -0.455 29.284 29.700 0.065 0.000 0.750 185 E HN 0.385 nan 8.360 nan 0.000 0.448 186 V N 2.015 121.932 119.914 0.005 0.000 2.332 186 V HA -0.284 3.838 4.120 0.003 0.000 0.248 186 V C 2.337 178.398 176.094 -0.056 0.000 1.055 186 V CA 1.589 63.859 62.300 -0.051 0.000 1.038 186 V CB -0.493 31.276 31.823 -0.090 0.000 0.651 186 V HN 0.291 nan 8.190 nan 0.000 0.450 187 I N 0.055 120.607 120.570 -0.029 0.000 2.163 187 I HA -0.257 3.915 4.170 0.003 0.000 0.243 187 I C 2.368 178.469 176.117 -0.026 0.000 1.085 187 I CA 1.840 63.133 61.300 -0.012 0.000 1.347 187 I CB -0.715 37.291 38.000 0.010 0.000 1.044 187 I HN 0.342 nan 8.210 nan 0.000 0.408 188 D N 1.187 121.571 120.400 -0.028 0.000 2.133 188 D HA -0.181 4.461 4.640 0.003 0.000 0.195 188 D C 2.217 178.353 176.300 -0.273 0.000 0.997 188 D CA 1.691 55.635 54.000 -0.093 0.000 0.840 188 D CB -0.181 40.642 40.800 0.038 0.000 0.947 188 D HN 0.371 nan 8.370 nan 0.000 0.452 189 A N 1.009 123.732 122.820 -0.161 0.000 1.877 189 A HA -0.051 4.271 4.320 0.003 0.000 0.216 189 A C 2.347 179.874 177.584 -0.095 0.000 1.186 189 A CA 2.436 54.373 52.037 -0.168 0.000 0.620 189 A CB -0.873 18.093 19.000 -0.056 0.000 0.822 189 A HN 0.240 nan 8.150 nan 0.000 0.443 190 A N -0.447 122.344 122.820 -0.049 0.000 1.883 190 A HA -0.057 4.264 4.320 0.003 0.000 0.217 190 A C 2.244 179.842 177.584 0.023 0.000 1.186 190 A CA 2.015 54.065 52.037 0.023 0.000 0.624 190 A CB -1.109 17.936 19.000 0.075 0.000 0.822 190 A HN 0.462 nan 8.150 nan 0.000 0.444 191 V N -1.443 118.461 119.914 -0.018 0.000 2.287 191 V HA -0.311 3.810 4.120 0.003 0.000 0.248 191 V C 2.355 178.407 176.094 -0.070 0.000 1.053 191 V CA 2.243 64.520 62.300 -0.038 0.000 1.027 191 V CB -1.161 30.629 31.823 -0.055 0.000 0.646 191 V HN 0.688 nan 8.190 nan 0.000 0.447 192 Y N -0.086 120.061 120.300 -0.255 0.000 2.128 192 Y HA -0.290 4.262 4.550 0.003 0.000 0.284 192 Y C 2.601 178.465 175.900 -0.060 0.000 1.154 192 Y CA 2.168 60.149 58.100 -0.197 0.000 1.149 192 Y CB -0.239 37.963 38.460 -0.431 0.000 0.976 192 Y HN 0.107 nan 8.280 nan 0.000 0.505 193 M N -0.756 118.958 119.600 0.190 0.000 2.279 193 M HA -0.206 4.275 4.480 0.003 0.000 0.264 193 M C 1.908 178.195 176.300 -0.022 0.000 1.062 193 M CA 1.536 56.919 55.300 0.138 0.000 1.099 193 M CB -0.286 32.374 32.600 0.102 0.000 1.394 193 M HN 0.398 nan 8.290 nan 0.000 0.426 194 I N 0.016 120.547 120.570 -0.066 0.000 2.179 194 I HA -0.339 3.832 4.170 0.003 0.000 0.242 194 I C 1.910 177.838 176.117 -0.315 0.000 1.088 194 I CA 1.292 62.505 61.300 -0.144 0.000 1.357 194 I CB -0.493 37.485 38.000 -0.037 0.000 1.051 194 I HN 0.244 nan 8.210 nan 0.000 0.409 195 D N -0.139 120.036 120.400 -0.375 0.000 2.077 195 D HA -0.129 4.513 4.640 0.003 0.000 0.196 195 D C 0.786 176.658 176.300 -0.712 0.000 0.986 195 D CA 1.484 55.119 54.000 -0.607 0.000 0.829 195 D CB -0.414 39.882 40.800 -0.839 0.000 0.983 195 D HN 0.472 nan 8.370 nan 0.000 0.453 196 H N -0.101 118.766 119.070 -0.339 0.000 2.628 196 H HA 0.224 4.778 4.556 -0.003 0.000 0.250 196 H C -1.723 173.570 175.328 -0.058 0.000 1.442 196 H CA -1.518 54.411 56.048 -0.197 0.000 1.282 196 H CB 1.278 30.905 29.762 -0.225 0.000 1.487 196 H HN -0.001 nan 8.280 nan 0.000 0.544 197 P HA -0.157 nan 4.420 nan 0.000 0.218 197 P C 1.176 178.505 177.300 0.048 0.000 1.148 197 P CA 1.337 64.430 63.100 -0.012 0.000 0.822 197 P CB 0.230 31.888 31.700 -0.069 0.000 0.784 198 T N -3.294 111.301 114.554 0.069 0.000 3.324 198 T HA 0.432 4.783 4.350 0.003 0.000 0.250 198 T C 0.784 175.548 174.700 0.106 0.000 1.059 198 T CA -0.350 61.792 62.100 0.070 0.000 0.951 198 T CB -0.909 67.990 68.868 0.053 0.000 1.030 198 T HN 0.065 nan 8.240 nan 0.000 0.576 199 A N 1.435 124.357 122.820 0.171 0.000 2.572 199 A HA 0.453 4.774 4.320 0.003 0.000 0.256 199 A C 0.976 178.614 177.584 0.090 0.000 1.041 199 A CA 0.077 52.239 52.037 0.208 0.000 0.790 199 A CB -0.780 18.391 19.000 0.286 0.000 0.947 199 A HN 0.869 nan 8.150 nan 0.000 0.518 200 K N 2.729 123.164 120.400 0.057 0.000 2.258 200 K HA 0.418 4.739 4.320 0.003 0.000 0.264 200 K C 1.085 177.688 176.600 0.005 0.000 1.007 200 K CA 0.253 56.554 56.287 0.024 0.000 0.941 200 K CB 0.076 32.584 32.500 0.013 0.000 0.966 200 K HN 0.672 nan 8.250 nan 0.000 0.480 201 I N 1.647 122.221 120.570 0.008 0.000 2.208 201 I HA -0.306 3.866 4.170 0.003 0.000 0.245 201 I C 2.877 178.996 176.117 0.004 0.000 1.097 201 I CA 2.493 63.801 61.300 0.012 0.000 1.363 201 I CB -0.558 37.460 38.000 0.030 0.000 1.051 201 I HN 0.928 nan 8.210 nan 0.000 0.413 202 D N 1.124 121.518 120.400 -0.011 0.000 2.106 202 D HA -0.307 4.335 4.640 0.003 0.000 0.191 202 D C 2.382 178.646 176.300 -0.060 0.000 0.997 202 D CA 2.716 56.700 54.000 -0.028 0.000 0.834 202 D CB -0.744 40.037 40.800 -0.032 0.000 0.956 202 D HN 0.447 nan 8.370 nan 0.000 0.448 203 K N -0.028 120.318 120.400 -0.089 0.000 2.097 203 K HA 0.157 4.479 4.320 0.003 0.000 0.206 203 K C 2.423 178.935 176.600 -0.147 0.000 1.049 203 K CA 1.209 57.397 56.287 -0.165 0.000 0.933 203 K CB -0.968 31.402 32.500 -0.217 0.000 0.717 203 K HN 0.566 nan 8.250 nan 0.000 0.442 204 L N 0.079 121.258 121.223 -0.072 0.000 2.012 204 L HA -0.221 4.120 4.340 0.003 0.000 0.210 204 L C 2.985 179.902 176.870 0.077 0.000 1.073 204 L CA 1.492 56.352 54.840 0.033 0.000 0.748 204 L CB -0.546 41.510 42.059 -0.005 0.000 0.891 204 L HN 0.376 nan 8.230 nan 0.000 0.431 205 M N -0.337 119.287 119.600 0.040 0.000 2.195 205 M HA -0.240 4.242 4.480 0.003 0.000 0.260 205 M C 2.611 178.903 176.300 -0.013 0.000 1.066 205 M CA 2.290 57.632 55.300 0.069 0.000 1.089 205 M CB -1.288 31.346 32.600 0.058 0.000 1.377 205 M HN 0.467 nan 8.290 nan 0.000 0.411 206 E N 0.557 120.675 120.200 -0.136 0.000 2.085 206 E HA -0.192 4.159 4.350 0.003 0.000 0.194 206 E C 1.607 177.980 176.600 -0.379 0.000 0.994 206 E CA 1.826 58.039 56.400 -0.312 0.000 0.801 206 E CB -1.162 28.235 29.700 -0.504 0.000 0.743 206 E HN 0.601 nan 8.360 nan 0.000 0.453 207 F N -0.749 119.161 119.950 -0.066 0.000 2.147 207 F HA 0.282 4.809 4.527 0.000 0.000 0.291 207 F C 1.522 177.316 175.800 -0.010 0.000 1.093 207 F CA 0.320 58.299 58.000 -0.035 0.000 1.263 207 F CB 0.260 39.236 39.000 -0.040 0.000 1.036 207 F HN 0.077 nan 8.300 nan 0.000 0.481 208 L N 3.329 124.672 121.223 0.199 0.000 2.287 208 L HA 0.384 4.726 4.340 0.003 0.000 0.280 208 L C -2.849 174.144 176.870 0.205 0.000 1.055 208 L CA -1.583 53.346 54.840 0.148 0.000 0.863 208 L CB 0.884 42.979 42.059 0.059 0.000 1.245 208 L HN -0.175 nan 8.230 nan 0.000 0.432 209 P HA 0.407 nan 4.420 nan 0.000 0.306 209 P C -0.292 177.079 177.300 0.119 0.000 1.415 209 P CA -0.104 63.083 63.100 0.145 0.000 0.959 209 P CB 1.832 33.556 31.700 0.039 0.000 1.003 210 G N 5.049 113.907 108.800 0.098 0.000 2.992 210 G HA2 -0.181 3.780 3.960 0.003 0.000 0.340 210 G HA3 -0.181 3.780 3.960 0.003 0.000 0.340 210 G C -2.854 172.000 174.900 -0.077 0.000 1.539 210 G CA -0.924 44.168 45.100 -0.014 0.000 0.997 210 G HN 0.349 nan 8.290 nan 0.000 0.561 211 P HA 0.384 nan 4.420 nan 0.000 0.279 211 P C -0.576 176.304 177.300 -0.700 0.000 1.282 211 P CA -0.150 62.391 63.100 -0.931 0.000 0.788 211 P CB 0.704 31.711 31.700 -1.154 0.000 1.139 212 D N -0.149 119.786 120.400 -0.775 0.000 2.346 212 D HA 0.287 4.929 4.640 0.003 0.000 0.255 212 D C -1.254 174.737 176.300 -0.516 0.000 1.276 212 D CA -0.459 53.263 54.000 -0.465 0.000 0.941 212 D CB -0.321 40.333 40.800 -0.243 0.000 1.199 212 D HN -0.030 nan 8.370 nan 0.000 0.537 213 F N 2.907 122.692 119.950 -0.276 0.000 2.471 213 F HA 0.274 4.803 4.527 0.003 0.000 0.353 213 F C -1.007 174.719 175.800 -0.123 0.000 1.113 213 F CA -1.823 55.989 58.000 -0.312 0.000 1.262 213 F CB 0.671 39.493 39.000 -0.296 0.000 1.146 213 F HN 0.270 nan 8.300 nan 0.000 0.578 214 P HA -0.118 nan 4.420 nan 0.000 0.220 214 P C 1.165 178.582 177.300 0.196 0.000 1.148 214 P CA 1.514 64.704 63.100 0.150 0.000 0.803 214 P CB -0.166 31.655 31.700 0.203 0.000 0.782 215 T N -4.495 110.217 114.554 0.263 0.000 3.148 215 T HA 0.347 4.698 4.350 0.003 0.000 0.253 215 T C 1.368 176.155 174.700 0.145 0.000 1.134 215 T CA 0.304 62.531 62.100 0.212 0.000 1.051 215 T CB -0.875 68.130 68.868 0.229 0.000 0.959 215 T HN 0.278 nan 8.240 nan 0.000 0.525 216 G N 2.201 111.089 108.800 0.147 0.000 2.565 216 G HA2 0.122 4.084 3.960 0.003 0.000 0.295 216 G HA3 0.122 4.084 3.960 0.003 0.000 0.295 216 G C 0.404 175.371 174.900 0.111 0.000 1.165 216 G CA 0.836 46.001 45.100 0.109 0.000 0.977 216 G HN 1.848 nan 8.290 nan 0.000 0.546 217 A N -2.176 120.689 122.820 0.076 0.000 6.581 217 A HA 0.141 4.463 4.320 0.003 0.000 0.228 217 A C 0.017 177.635 177.584 0.057 0.000 2.346 217 A CA 1.077 53.149 52.037 0.060 0.000 0.681 217 A CB -1.291 17.729 19.000 0.034 0.000 0.930 217 A HN 2.065 nan 8.150 nan 0.000 0.360 218 I N -0.313 120.280 120.570 0.039 0.000 2.474 218 I HA 0.594 4.765 4.170 0.003 0.000 0.294 218 I C -0.205 175.924 176.117 0.020 0.000 1.005 218 I CA -0.427 60.887 61.300 0.024 0.000 1.113 218 I CB 1.654 39.655 38.000 0.000 0.000 1.289 218 I HN 0.519 nan 8.210 nan 0.000 0.436 219 I N 5.315 125.903 120.570 0.031 0.000 2.418 219 I HA 0.451 4.622 4.170 0.003 0.000 0.287 219 I C 0.062 176.187 176.117 0.013 0.000 1.008 219 I CA -0.322 61.006 61.300 0.047 0.000 1.104 219 I CB 1.757 39.813 38.000 0.094 0.000 1.264 219 I HN 0.673 nan 8.210 nan 0.000 0.438 220 Q N 3.766 123.569 119.800 0.005 0.000 2.333 220 Q HA 0.702 5.044 4.340 0.003 0.000 0.267 220 Q C 0.129 176.128 176.000 -0.002 0.000 1.012 220 Q CA -0.343 55.451 55.803 -0.016 0.000 0.824 220 Q CB 1.985 30.697 28.738 -0.043 0.000 1.290 220 Q HN 1.063 nan 8.270 nan 0.000 0.449 221 G N 1.058 109.847 108.800 -0.018 0.000 2.419 221 G HA2 -0.074 3.888 3.960 0.003 0.000 0.228 221 G HA3 -0.074 3.888 3.960 0.003 0.000 0.228 221 G C 0.506 175.373 174.900 -0.056 0.000 1.177 221 G CA 0.262 45.349 45.100 -0.023 0.000 0.876 221 G HN 0.870 nan 8.290 nan 0.000 0.493 222 R N 0.267 120.730 120.500 -0.062 0.000 2.113 222 R HA -0.168 4.174 4.340 0.003 0.000 0.244 222 R C 2.083 178.319 176.300 -0.105 0.000 1.142 222 R CA 2.813 58.861 56.100 -0.087 0.000 0.953 222 R CB -0.157 30.103 30.300 -0.066 0.000 0.860 222 R HN 0.399 nan 8.270 nan 0.000 0.438 223 D N 0.224 120.577 120.400 -0.078 0.000 2.104 223 D HA -0.180 4.462 4.640 0.003 0.000 0.194 223 D C 1.833 178.073 176.300 -0.100 0.000 0.994 223 D CA 1.219 55.174 54.000 -0.076 0.000 0.830 223 D CB -0.329 40.439 40.800 -0.053 0.000 0.959 223 D HN 0.276 nan 8.370 nan 0.000 0.452 224 E N 0.259 120.403 120.200 -0.093 0.000 2.077 224 E HA -0.098 4.253 4.350 0.003 0.000 0.193 224 E C 2.443 178.902 176.600 -0.235 0.000 0.989 224 E CA 0.316 56.653 56.400 -0.107 0.000 0.800 224 E CB -0.222 29.456 29.700 -0.036 0.000 0.746 224 E HN 0.408 nan 8.360 nan 0.000 0.452 225 I N 1.242 121.638 120.570 -0.290 0.000 2.179 225 I HA -0.310 3.862 4.170 0.003 0.000 0.242 225 I C 2.856 178.598 176.117 -0.624 0.000 1.088 225 I CA 1.877 62.827 61.300 -0.584 0.000 1.357 225 I CB -0.627 37.072 38.000 -0.501 0.000 1.051 225 I HN 0.079 nan 8.210 nan 0.000 0.409 226 K N 1.227 121.428 120.400 -0.331 0.000 2.044 226 K HA -0.256 4.066 4.320 0.003 0.000 0.210 226 K C 2.118 178.629 176.600 -0.147 0.000 1.049 226 K CA 2.020 58.198 56.287 -0.182 0.000 0.927 226 K CB -0.909 31.532 32.500 -0.097 0.000 0.713 226 K HN 0.325 nan 8.250 nan 0.000 0.443 227 K N -0.285 120.018 120.400 -0.161 0.000 2.032 227 K HA -0.081 4.240 4.320 0.003 0.000 0.209 227 K C 2.473 178.992 176.600 -0.136 0.000 1.048 227 K CA 1.332 57.551 56.287 -0.114 0.000 0.927 227 K CB -0.413 32.031 32.500 -0.093 0.000 0.712 227 K HN 0.385 nan 8.250 nan 0.000 0.441 228 A N 0.616 123.260 122.820 -0.294 0.000 1.877 228 A HA -0.181 4.141 4.320 0.003 0.000 0.216 228 A C 1.985 179.517 177.584 -0.086 0.000 1.186 228 A CA 1.375 53.206 52.037 -0.342 0.000 0.620 228 A CB -0.884 17.445 19.000 -1.118 0.000 0.822 228 A HN 0.375 nan 8.150 nan 0.000 0.443 229 Y N -0.055 120.097 120.300 -0.246 0.000 2.333 229 Y HA -0.107 4.444 4.550 0.002 0.000 0.290 229 Y C 2.414 178.270 175.900 -0.074 0.000 1.144 229 Y CA 1.312 59.336 58.100 -0.125 0.000 1.228 229 Y CB -0.745 37.654 38.460 -0.102 0.000 0.985 229 Y HN 0.562 nan 8.280 nan 0.000 0.542 230 E N 0.101 120.351 120.200 0.084 0.000 2.014 230 E HA -0.116 4.235 4.350 0.003 0.000 0.190 230 E C 2.269 178.887 176.600 0.030 0.000 0.980 230 E CA 2.394 58.818 56.400 0.040 0.000 0.807 230 E CB -0.360 29.348 29.700 0.013 0.000 0.770 230 E HN 0.360 nan 8.360 nan 0.000 0.451 231 T N -4.139 110.428 114.554 0.021 0.000 2.953 231 T HA 0.338 4.690 4.350 0.003 0.000 0.247 231 T C 1.595 176.322 174.700 0.044 0.000 1.029 231 T CA 0.987 63.103 62.100 0.026 0.000 1.144 231 T CB 0.330 69.209 68.868 0.018 0.000 0.870 231 T HN 0.383 nan 8.240 nan 0.000 0.446 232 G N 0.328 109.161 108.800 0.055 0.000 2.738 232 G HA2 -0.013 3.948 3.960 0.003 0.000 0.195 232 G HA3 -0.013 3.948 3.960 0.003 0.000 0.195 232 G C -0.164 174.813 174.900 0.129 0.000 1.001 232 G CA -0.318 44.840 45.100 0.096 0.000 0.759 232 G HN 0.667 nan 8.290 nan 0.000 0.494 233 K N -0.001 120.448 120.400 0.082 0.000 2.371 233 K HA 0.679 5.000 4.320 0.003 0.000 0.251 233 K C -0.184 176.452 176.600 0.060 0.000 0.934 233 K CA 0.083 56.433 56.287 0.106 0.000 0.798 233 K CB 2.329 34.875 32.500 0.077 0.000 1.204 233 K HN 0.716 nan 8.250 nan 0.000 0.427 234 G N -0.232 108.653 108.800 0.142 0.000 2.519 234 G HA2 0.558 4.520 3.960 0.003 0.000 0.292 234 G HA3 0.558 4.520 3.960 0.003 0.000 0.292 234 G C -1.874 173.176 174.900 0.250 0.000 1.507 234 G CA -0.851 44.315 45.100 0.110 0.000 0.806 234 G HN 0.586 nan 8.290 nan 0.000 0.523 235 R N -0.341 120.256 120.500 0.161 0.000 2.387 235 R HA 0.914 5.256 4.340 0.003 0.000 0.314 235 R C -1.002 175.406 176.300 0.180 0.000 0.958 235 R CA -0.608 55.594 56.100 0.170 0.000 0.846 235 R CB 1.778 32.127 30.300 0.081 0.000 1.147 235 R HN 1.146 nan 8.270 nan 0.000 0.447 236 V N 1.930 121.996 119.914 0.254 0.000 2.864 236 V HA 0.634 4.756 4.120 0.003 0.000 0.314 236 V C -0.384 175.797 176.094 0.145 0.000 1.073 236 V CA -0.931 61.500 62.300 0.218 0.000 0.956 236 V CB 2.414 34.461 31.823 0.373 0.000 1.023 236 V HN 0.683 nan 8.190 nan 0.000 0.435 237 V N 4.254 124.214 119.914 0.076 0.000 2.427 237 V HA 0.490 4.611 4.120 0.003 0.000 0.286 237 V C -0.457 175.646 176.094 0.015 0.000 1.034 237 V CA -0.286 62.031 62.300 0.028 0.000 0.893 237 V CB 1.938 33.746 31.823 -0.024 0.000 0.982 237 V HN 0.596 nan 8.190 nan 0.000 0.452 238 V N 6.428 126.340 119.914 -0.003 0.000 2.409 238 V HA 0.578 4.700 4.120 0.003 0.000 0.291 238 V C -0.084 175.993 176.094 -0.029 0.000 1.020 238 V CA -0.742 61.539 62.300 -0.032 0.000 0.848 238 V CB 1.630 33.387 31.823 -0.110 0.000 0.990 238 V HN 0.868 nan 8.190 nan 0.000 0.430 239 R N 3.536 124.020 120.500 -0.027 0.000 2.476 239 R HA 0.561 4.903 4.340 0.003 0.000 0.305 239 R C 0.130 176.484 176.300 0.090 0.000 0.965 239 R CA -0.265 55.831 56.100 -0.007 0.000 0.867 239 R CB 1.716 31.892 30.300 -0.207 0.000 1.176 239 R HN 0.826 nan 8.270 nan 0.000 0.447 240 S N 3.251 119.073 115.700 0.203 0.000 2.576 240 S HA 0.056 4.527 4.470 0.003 0.000 0.272 240 S C -0.100 174.605 174.600 0.176 0.000 1.352 240 S CA -0.596 57.697 58.200 0.156 0.000 1.021 240 S CB 0.986 64.258 63.200 0.119 0.000 0.887 240 S HN 0.663 nan 8.310 nan 0.000 0.542 241 K N 1.196 121.661 120.400 0.108 0.000 2.211 241 K HA 0.342 4.664 4.320 0.003 0.000 0.275 241 K C -0.378 176.274 176.600 0.086 0.000 1.024 241 K CA -0.387 55.957 56.287 0.095 0.000 0.887 241 K CB 0.619 33.156 32.500 0.063 0.000 1.084 241 K HN 0.886 nan 8.250 nan 0.000 0.463 242 T N -0.198 114.416 114.554 0.101 0.000 2.932 242 T HA 0.718 5.070 4.350 0.003 0.000 0.289 242 T C -0.291 174.442 174.700 0.055 0.000 1.039 242 T CA -0.786 61.359 62.100 0.075 0.000 1.024 242 T CB 1.793 70.717 68.868 0.093 0.000 1.090 242 T HN 0.622 nan 8.240 nan 0.000 0.496 243 E N 0.537 120.758 120.200 0.035 0.000 2.433 243 E HA 0.706 5.058 4.350 0.003 0.000 0.273 243 E C -1.096 175.516 176.600 0.019 0.000 0.950 243 E CA -0.979 55.437 56.400 0.027 0.000 0.796 243 E CB 1.234 30.946 29.700 0.020 0.000 1.330 243 E HN 1.209 nan 8.360 nan 0.000 0.455 244 I N -2.233 118.347 120.570 0.017 0.000 2.569 244 I HA 0.711 4.883 4.170 0.003 0.000 0.296 244 I C -0.274 175.847 176.117 0.007 0.000 1.028 244 I CA -1.173 60.134 61.300 0.011 0.000 1.082 244 I CB 2.113 40.122 38.000 0.014 0.000 1.264 244 I HN 0.526 nan 8.210 nan 0.000 0.429 245 E N 3.151 123.353 120.200 0.003 0.000 2.222 245 E HA 0.675 5.026 4.350 0.003 0.000 0.267 245 E C -0.669 175.931 176.600 0.000 0.000 0.884 245 E CA -1.100 55.301 56.400 0.002 0.000 0.764 245 E CB 1.907 31.607 29.700 -0.001 0.000 1.169 245 E HN 0.784 nan 8.360 nan 0.000 0.413 246 K N 2.496 122.896 120.400 0.001 0.000 2.156 246 K HA 0.376 4.698 4.320 0.003 0.000 0.271 246 K C -0.837 175.762 176.600 -0.002 0.000 0.995 246 K CA -0.575 55.712 56.287 -0.000 0.000 0.890 246 K CB 0.861 33.361 32.500 0.001 0.000 1.073 246 K HN 0.254 nan 8.250 nan 0.000 0.454 247 L N 2.730 123.951 121.223 -0.003 0.000 2.342 247 L HA 0.464 4.805 4.340 0.003 0.000 0.276 247 L C 0.543 177.411 176.870 -0.004 0.000 0.997 247 L CA -0.696 54.142 54.840 -0.004 0.000 0.838 247 L CB 0.436 42.491 42.059 -0.006 0.000 1.224 247 L HN 1.013 nan 8.230 nan 0.000 0.416 248 K N 3.085 123.482 120.400 -0.004 0.000 2.364 248 K HA 0.342 4.664 4.320 0.003 0.000 0.265 248 K C 1.003 177.601 176.600 -0.005 0.000 1.189 248 K CA 0.720 57.005 56.287 -0.004 0.000 1.224 248 K CB -1.170 31.328 32.500 -0.004 0.000 0.813 248 K HN 1.413 nan 8.250 nan 0.000 0.490 249 G N 1.079 109.877 108.800 -0.004 0.000 2.147 249 G HA2 0.365 4.326 3.960 0.003 0.000 0.128 249 G HA3 0.365 4.326 3.960 0.003 0.000 0.128 249 G C 1.145 176.042 174.900 -0.005 0.000 1.026 249 G CA 0.545 45.642 45.100 -0.005 0.000 0.693 249 G HN 2.300 nan 8.290 nan 0.000 0.499 250 G N -0.626 108.172 108.800 -0.005 0.000 2.225 250 G HA2 -0.229 3.732 3.960 0.003 0.000 0.264 250 G HA3 -0.229 3.732 3.960 0.003 0.000 0.264 250 G C 0.085 174.981 174.900 -0.006 0.000 1.060 250 G CA 1.132 46.230 45.100 -0.005 0.000 0.833 250 G HN 0.877 nan 8.290 nan 0.000 0.498 251 K N 0.013 120.410 120.400 -0.006 0.000 2.259 251 K HA 0.702 5.024 4.320 0.003 0.000 0.252 251 K C 0.032 176.628 176.600 -0.007 0.000 0.936 251 K CA 0.123 56.405 56.287 -0.008 0.000 0.810 251 K CB 1.575 34.070 32.500 -0.009 0.000 1.143 251 K HN 0.426 nan 8.250 nan 0.000 0.427 252 E N 2.074 122.269 120.200 -0.008 0.000 2.199 252 E HA 0.253 4.605 4.350 0.003 0.000 0.269 252 E C -1.306 175.288 176.600 -0.009 0.000 0.899 252 E CA -0.799 55.597 56.400 -0.006 0.000 0.772 252 E CB 1.994 31.691 29.700 -0.004 0.000 1.155 252 E HN 0.577 nan 8.360 nan 0.000 0.408 253 Q N 1.117 120.913 119.800 -0.007 0.000 2.337 253 Q HA 0.605 4.946 4.340 0.003 0.000 0.266 253 Q C -0.950 175.044 176.000 -0.010 0.000 1.023 253 Q CA -0.633 55.164 55.803 -0.010 0.000 0.829 253 Q CB 1.526 30.259 28.738 -0.009 0.000 1.306 253 Q HN 0.696 nan 8.270 nan 0.000 0.449 254 I N 3.704 124.264 120.570 -0.016 0.000 2.336 254 I HA 0.334 4.505 4.170 0.003 0.000 0.292 254 I C -0.732 175.373 176.117 -0.020 0.000 0.991 254 I CA -0.647 60.641 61.300 -0.020 0.000 1.227 254 I CB 1.549 39.527 38.000 -0.037 0.000 1.366 254 I HN 0.360 nan 8.210 nan 0.000 0.466 255 V N 8.133 128.040 119.914 -0.012 0.000 2.604 255 V HA 0.512 4.633 4.120 0.003 0.000 0.305 255 V C -0.257 175.834 176.094 -0.004 0.000 1.043 255 V CA -0.510 61.785 62.300 -0.009 0.000 0.888 255 V CB 2.522 34.344 31.823 -0.002 0.000 0.995 255 V HN 0.455 nan 8.190 nan 0.000 0.429 256 I N 3.638 124.204 120.570 -0.006 0.000 2.498 256 I HA 0.473 4.644 4.170 0.003 0.000 0.290 256 I C 0.479 176.600 176.117 0.006 0.000 1.032 256 I CA -0.204 61.097 61.300 0.002 0.000 1.073 256 I CB 2.393 40.386 38.000 -0.012 0.000 1.251 256 I HN 0.759 nan 8.210 nan 0.000 0.426 257 T N 0.070 114.635 114.554 0.019 0.000 3.209 257 T HA 0.442 4.794 4.350 0.003 0.000 0.295 257 T C 0.004 174.719 174.700 0.025 0.000 0.977 257 T CA -0.320 61.790 62.100 0.017 0.000 0.922 257 T CB -0.033 68.846 68.868 0.019 0.000 1.152 257 T HN 0.581 nan 8.240 nan 0.000 0.527 258 E N 1.234 121.452 120.200 0.031 0.000 2.388 258 E HA 0.500 4.852 4.350 0.003 0.000 0.289 258 E C -1.056 175.567 176.600 0.040 0.000 0.944 258 E CA -0.873 55.551 56.400 0.040 0.000 0.792 258 E CB 2.443 32.173 29.700 0.050 0.000 1.239 258 E HN 0.517 nan 8.360 nan 0.000 0.412 259 I N -1.888 118.702 120.570 0.032 0.000 3.133 259 I HA 0.754 4.925 4.170 0.003 0.000 0.311 259 I C -2.655 173.470 176.117 0.013 0.000 1.072 259 I CA -2.979 58.336 61.300 0.024 0.000 1.015 259 I CB 1.619 39.623 38.000 0.006 0.000 1.233 259 I HN 0.177 nan 8.210 nan 0.000 0.473 260 P HA 0.092 nan 4.420 nan 0.000 0.274 260 P C -1.195 176.071 177.300 -0.056 0.000 1.231 260 P CA 0.075 63.134 63.100 -0.068 0.000 0.790 260 P CB 0.193 31.855 31.700 -0.064 0.000 0.951 261 Y N 2.604 122.695 120.300 -0.348 0.000 2.811 261 Y HA -0.112 4.439 4.550 0.003 0.000 0.334 261 Y C 1.413 177.253 175.900 -0.099 0.000 1.247 261 Y CA 0.965 58.903 58.100 -0.271 0.000 1.526 261 Y CB -0.332 37.718 38.460 -0.683 0.000 1.284 261 Y HN 0.635 nan 8.280 nan 0.000 0.586 262 E N 3.019 122.934 120.200 -0.476 0.000 3.413 262 E HA -0.284 4.068 4.350 0.003 0.000 0.300 262 E C -0.580 175.935 176.600 -0.142 0.000 0.891 262 E CA 0.756 56.923 56.400 -0.388 0.000 1.050 262 E CB -1.393 28.043 29.700 -0.441 0.000 1.534 262 E HN 0.561 nan 8.360 nan 0.000 0.436 263 I N 1.152 121.671 120.570 -0.084 0.000 2.530 263 I HA 0.232 4.404 4.170 0.003 0.000 0.297 263 I C 0.133 176.227 176.117 -0.038 0.000 1.011 263 I CA -0.637 60.635 61.300 -0.047 0.000 1.107 263 I CB 1.462 39.440 38.000 -0.036 0.000 1.285 263 I HN -0.117 nan 8.210 nan 0.000 0.436 264 N N 7.534 126.215 118.700 -0.033 0.000 2.498 264 N HA -0.062 4.680 4.740 0.003 0.000 0.277 264 N C 1.060 176.540 175.510 -0.050 0.000 1.208 264 N CA 0.322 53.348 53.050 -0.040 0.000 1.029 264 N CB 0.354 38.826 38.487 -0.025 0.000 1.403 264 N HN 0.711 nan 8.380 nan 0.000 0.500 265 K N 2.977 123.335 120.400 -0.071 0.000 2.127 265 K HA -0.294 4.028 4.320 0.003 0.000 0.212 265 K C 1.407 177.972 176.600 -0.058 0.000 1.050 265 K CA 1.873 58.118 56.287 -0.069 0.000 0.929 265 K CB -0.128 32.313 32.500 -0.098 0.000 0.715 265 K HN 0.492 nan 8.250 nan 0.000 0.457 266 A N 1.156 123.938 122.820 -0.063 0.000 1.883 266 A HA -0.224 4.097 4.320 0.003 0.000 0.217 266 A C 1.809 179.373 177.584 -0.033 0.000 1.186 266 A CA 2.092 54.100 52.037 -0.048 0.000 0.624 266 A CB -0.874 18.098 19.000 -0.048 0.000 0.822 266 A HN 0.649 nan 8.150 nan 0.000 0.444 267 N N -0.249 118.434 118.700 -0.028 0.000 2.166 267 N HA -0.064 4.678 4.740 0.003 0.000 0.186 267 N C 1.728 177.230 175.510 -0.014 0.000 1.019 267 N CA 0.977 54.016 53.050 -0.017 0.000 0.856 267 N CB -0.198 38.281 38.487 -0.013 0.000 0.993 267 N HN 0.447 nan 8.380 nan 0.000 0.426 268 L N 0.835 122.046 121.223 -0.019 0.000 2.012 268 L HA -0.175 4.167 4.340 0.003 0.000 0.210 268 L C 1.893 178.755 176.870 -0.014 0.000 1.073 268 L CA 1.403 56.234 54.840 -0.015 0.000 0.748 268 L CB -0.361 41.685 42.059 -0.020 0.000 0.891 268 L HN 0.087 nan 8.230 nan 0.000 0.431 269 V N 0.387 120.289 119.914 -0.021 0.000 2.255 269 V HA -0.356 3.766 4.120 0.003 0.000 0.247 269 V C 2.579 178.665 176.094 -0.013 0.000 1.051 269 V CA 2.327 64.615 62.300 -0.020 0.000 1.018 269 V CB -0.614 31.193 31.823 -0.026 0.000 0.641 269 V HN 0.495 nan 8.190 nan 0.000 0.445 270 K N 0.126 120.519 120.400 -0.012 0.000 2.063 270 K HA -0.233 4.089 4.320 0.003 0.000 0.208 270 K C 2.195 178.796 176.600 0.001 0.000 1.048 270 K CA 1.758 58.041 56.287 -0.007 0.000 0.928 270 K CB -0.171 32.325 32.500 -0.007 0.000 0.713 270 K HN 0.386 nan 8.250 nan 0.000 0.442 271 K N 0.309 120.713 120.400 0.006 0.000 2.057 271 K HA -0.079 4.243 4.320 0.003 0.000 0.206 271 K C 2.120 178.736 176.600 0.026 0.000 1.050 271 K CA 1.604 57.903 56.287 0.019 0.000 0.935 271 K CB -0.160 32.353 32.500 0.022 0.000 0.715 271 K HN 0.193 nan 8.250 nan 0.000 0.439 272 I N 1.322 121.902 120.570 0.016 0.000 2.208 272 I HA -0.321 3.851 4.170 0.003 0.000 0.245 272 I C 2.230 178.353 176.117 0.011 0.000 1.097 272 I CA 1.550 62.860 61.300 0.017 0.000 1.363 272 I CB -0.369 37.629 38.000 -0.003 0.000 1.051 272 I HN 0.228 nan 8.210 nan 0.000 0.413 273 D N 1.277 121.678 120.400 0.001 0.000 2.104 273 D HA -0.233 4.409 4.640 0.003 0.000 0.194 273 D C 1.985 178.285 176.300 -0.001 0.000 0.994 273 D CA 2.043 56.040 54.000 -0.005 0.000 0.830 273 D CB -0.146 40.649 40.800 -0.008 0.000 0.959 273 D HN 0.422 nan 8.370 nan 0.000 0.452 274 D N -0.388 120.016 120.400 0.007 0.000 2.149 274 D HA -0.135 4.506 4.640 0.003 0.000 0.198 274 D C 2.280 178.588 176.300 0.013 0.000 0.990 274 D CA 1.507 55.513 54.000 0.010 0.000 0.839 274 D CB -0.927 39.883 40.800 0.017 0.000 0.948 274 D HN 0.185 nan 8.370 nan 0.000 0.460 275 V N 0.155 120.086 119.914 0.030 0.000 2.332 275 V HA -0.223 3.898 4.120 0.003 0.000 0.248 275 V C 2.614 178.693 176.094 -0.025 0.000 1.055 275 V CA 2.179 64.499 62.300 0.034 0.000 1.038 275 V CB -0.437 31.445 31.823 0.098 0.000 0.651 275 V HN 0.534 nan 8.190 nan 0.000 0.450 276 R N -0.396 120.089 120.500 -0.025 0.000 2.066 276 R HA -0.118 4.223 4.340 0.003 0.000 0.232 276 R C 2.264 178.540 176.300 -0.040 0.000 1.131 276 R CA 1.753 57.827 56.100 -0.043 0.000 0.955 276 R CB -0.345 29.935 30.300 -0.034 0.000 0.851 276 R HN 0.373 nan 8.270 nan 0.000 0.432 277 V N 1.760 121.658 119.914 -0.027 0.000 2.233 277 V HA -0.295 3.827 4.120 0.003 0.000 0.247 277 V C 2.515 178.592 176.094 -0.029 0.000 1.050 277 V CA 2.469 64.754 62.300 -0.024 0.000 1.010 277 V CB -1.410 30.404 31.823 -0.015 0.000 0.637 277 V HN 0.729 nan 8.190 nan 0.000 0.444 278 N N -0.193 118.491 118.700 -0.026 0.000 2.609 278 N HA -0.166 4.575 4.740 0.003 0.000 0.190 278 N C 0.977 176.456 175.510 -0.052 0.000 1.157 278 N CA 0.879 53.911 53.050 -0.031 0.000 0.918 278 N CB -0.773 37.702 38.487 -0.019 0.000 0.978 278 N HN 0.686 nan 8.380 nan 0.000 0.448 279 N N -0.550 118.111 118.700 -0.066 0.000 2.669 279 N HA -0.193 4.548 4.740 0.003 0.000 0.266 279 N C 0.004 175.431 175.510 -0.139 0.000 1.024 279 N CA 0.408 53.398 53.050 -0.098 0.000 0.766 279 N CB -0.478 37.961 38.487 -0.080 0.000 0.898 279 N HN 0.514 nan 8.380 nan 0.000 0.548 280 K N -0.147 120.148 120.400 -0.175 0.000 2.459 280 K HA 0.109 4.430 4.320 0.003 0.000 0.193 280 K C 0.548 176.825 176.600 -0.537 0.000 1.030 280 K CA 0.388 56.525 56.287 -0.249 0.000 1.026 280 K CB 0.447 32.873 32.500 -0.124 0.000 0.809 280 K HN 0.333 nan 8.250 nan 0.000 0.504 281 V N -1.423 118.194 119.914 -0.496 0.000 3.178 281 V HA 0.478 4.600 4.120 0.003 0.000 0.302 281 V C -0.365 175.563 176.094 -0.277 0.000 1.262 281 V CA -0.245 61.734 62.300 -0.536 0.000 1.030 281 V CB 2.162 33.510 31.823 -0.792 0.000 1.074 281 V HN 0.005 nan 8.190 nan 0.000 0.438 282 A N 2.598 125.296 122.820 -0.203 0.000 1.956 282 A HA 0.304 4.626 4.320 0.003 0.000 0.212 282 A C 1.807 179.334 177.584 -0.096 0.000 1.188 282 A CA 1.121 53.083 52.037 -0.125 0.000 0.675 282 A CB -0.754 18.190 19.000 -0.094 0.000 0.845 282 A HN 1.726 nan 8.150 nan 0.000 0.455 283 G N 0.144 108.889 108.800 -0.091 0.000 2.687 283 G HA2 0.252 4.214 3.960 0.003 0.000 0.209 283 G HA3 0.252 4.214 3.960 0.003 0.000 0.209 283 G C 0.701 175.564 174.900 -0.061 0.000 1.146 283 G CA 0.693 45.755 45.100 -0.063 0.000 0.787 283 G HN 0.850 nan 8.290 nan 0.000 0.532 284 I N -0.990 119.535 120.570 -0.075 0.000 2.752 284 I HA 0.690 4.861 4.170 0.003 0.000 0.287 284 I C 0.983 177.072 176.117 -0.047 0.000 1.188 284 I CA 0.179 61.441 61.300 -0.063 0.000 1.427 284 I CB 0.442 38.398 38.000 -0.074 0.000 1.365 284 I HN 0.539 nan 8.210 nan 0.000 0.585 285 A N 3.244 126.041 122.820 -0.038 0.000 2.497 285 A HA 0.681 5.002 4.320 0.003 0.000 0.186 285 A C 0.339 177.907 177.584 -0.027 0.000 1.242 285 A CA 0.489 52.508 52.037 -0.030 0.000 1.625 285 A CB -0.111 18.873 19.000 -0.027 0.000 2.054 285 A HN 0.980 nan 8.150 nan 0.000 0.753 286 E N -0.137 120.048 120.200 -0.024 0.000 2.221 286 E HA 0.600 4.951 4.350 0.003 0.000 0.268 286 E C -1.962 174.625 176.600 -0.022 0.000 0.933 286 E CA -0.508 55.879 56.400 -0.021 0.000 0.809 286 E CB 2.127 31.816 29.700 -0.019 0.000 1.190 286 E HN 0.262 nan 8.360 nan 0.000 0.406 287 V N 4.195 124.097 119.914 -0.020 0.000 2.487 287 V HA 0.503 4.625 4.120 0.003 0.000 0.298 287 V C -0.659 175.423 176.094 -0.020 0.000 1.028 287 V CA -0.481 61.806 62.300 -0.021 0.000 0.860 287 V CB 1.666 33.477 31.823 -0.020 0.000 0.991 287 V HN 0.658 nan 8.190 nan 0.000 0.427 288 R N 2.865 123.352 120.500 -0.021 0.000 2.575 288 R HA 0.412 4.754 4.340 0.003 0.000 0.293 288 R C -1.541 174.746 176.300 -0.023 0.000 0.983 288 R CA -0.837 55.250 56.100 -0.020 0.000 0.887 288 R CB 2.174 32.463 30.300 -0.018 0.000 1.184 288 R HN 0.653 nan 8.270 nan 0.000 0.445 289 D N 2.966 123.352 120.400 -0.025 0.000 2.359 289 D HA 0.063 4.704 4.640 0.003 0.000 0.230 289 D C -0.757 175.526 176.300 -0.027 0.000 1.118 289 D CA -0.339 53.644 54.000 -0.028 0.000 0.844 289 D CB 0.954 41.733 40.800 -0.034 0.000 1.059 289 D HN 0.562 nan 8.370 nan 0.000 0.493 290 E N 1.646 121.830 120.200 -0.025 0.000 3.037 290 E HA 0.445 4.797 4.350 0.003 0.000 0.220 290 E C -0.996 175.589 176.600 -0.024 0.000 1.142 290 E CA -0.891 55.495 56.400 -0.023 0.000 0.888 290 E CB 0.692 30.381 29.700 -0.018 0.000 1.329 290 E HN 0.005 nan 8.360 nan 0.000 0.409 291 S N 2.001 117.682 115.700 -0.031 0.000 2.513 291 S HA 0.507 4.979 4.470 0.003 0.000 0.299 291 S C -0.885 173.694 174.600 -0.035 0.000 1.087 291 S CA -0.885 57.295 58.200 -0.034 0.000 1.012 291 S CB 1.241 64.412 63.200 -0.048 0.000 1.044 291 S HN 0.632 nan 8.310 nan 0.000 0.485 292 D N 0.120 120.503 120.400 -0.029 0.000 2.566 292 D HA 0.309 4.950 4.640 0.003 0.000 0.254 292 D C -0.161 176.124 176.300 -0.025 0.000 1.090 292 D CA -1.068 52.916 54.000 -0.027 0.000 1.034 292 D CB 0.360 41.149 40.800 -0.018 0.000 1.434 292 D HN 0.479 nan 8.370 nan 0.000 0.509 293 R N 0.588 121.075 120.500 -0.020 0.000 2.598 293 R HA -0.078 4.263 4.340 0.003 0.000 0.266 293 R C -0.412 175.886 176.300 -0.003 0.000 0.977 293 R CA 1.168 57.261 56.100 -0.011 0.000 1.097 293 R CB -0.387 29.911 30.300 -0.004 0.000 0.911 293 R HN 0.720 nan 8.270 nan 0.000 0.419 294 D N -0.413 119.991 120.400 0.007 0.000 2.945 294 D HA -0.129 4.513 4.640 0.003 0.000 0.225 294 D C -0.375 175.931 176.300 0.009 0.000 1.158 294 D CA 1.709 55.717 54.000 0.015 0.000 0.805 294 D CB -1.448 39.362 40.800 0.017 0.000 1.098 294 D HN 1.180 nan 8.370 nan 0.000 0.426 295 G N -1.214 107.587 108.800 0.000 0.000 2.341 295 G HA2 0.425 4.387 3.960 0.003 0.000 0.300 295 G HA3 0.425 4.387 3.960 0.003 0.000 0.300 295 G C -1.474 173.418 174.900 -0.013 0.000 1.706 295 G CA -0.534 44.565 45.100 -0.001 0.000 0.916 295 G HN 0.659 nan 8.290 nan 0.000 0.716 296 L N 2.057 123.273 121.223 -0.011 0.000 2.264 296 L HA 0.927 5.268 4.340 0.003 0.000 0.289 296 L C 0.104 176.966 176.870 -0.014 0.000 1.044 296 L CA -0.970 53.857 54.840 -0.021 0.000 0.807 296 L CB 0.909 42.955 42.059 -0.023 0.000 1.192 296 L HN 0.629 nan 8.230 nan 0.000 0.425 297 R N 5.681 126.169 120.500 -0.019 0.000 2.510 297 R HA 0.547 4.888 4.340 0.003 0.000 0.294 297 R C -1.801 174.487 176.300 -0.020 0.000 1.056 297 R CA -0.458 55.633 56.100 -0.015 0.000 0.918 297 R CB 1.436 31.729 30.300 -0.012 0.000 1.187 297 R HN 0.716 nan 8.270 nan 0.000 0.437 298 I N 3.582 124.141 120.570 -0.018 0.000 2.410 298 I HA 0.451 4.623 4.170 0.003 0.000 0.286 298 I C -0.499 175.605 176.117 -0.022 0.000 1.009 298 I CA -0.662 60.624 61.300 -0.023 0.000 1.111 298 I CB 2.007 39.991 38.000 -0.026 0.000 1.262 298 I HN 0.708 nan 8.210 nan 0.000 0.443 299 A N 8.399 131.206 122.820 -0.021 0.000 2.267 299 A HA 0.755 5.077 4.320 0.003 0.000 0.315 299 A C -0.539 177.032 177.584 -0.023 0.000 1.297 299 A CA -0.372 51.653 52.037 -0.020 0.000 0.865 299 A CB 0.240 nan 19.000 nan 0.000 1.165 299 A HN 0.680 nan 8.150 nan 0.000 0.513 300 I N 2.484 123.039 120.570 -0.026 0.000 2.428 300 I HA 0.490 4.662 4.170 0.003 0.000 0.279 300 I C 0.550 176.652 176.117 -0.026 0.000 1.040 300 I CA -0.160 61.123 61.300 -0.028 0.000 1.171 300 I CB 1.358 39.336 38.000 -0.037 0.000 1.312 300 I HN 0.733 nan 8.210 nan 0.000 0.470 301 E N 7.680 127.867 120.200 -0.022 0.000 2.175 301 E HA 0.755 5.106 4.350 0.003 0.000 0.278 301 E C -0.706 175.881 176.600 -0.022 0.000 0.969 301 E CA -0.608 55.781 56.400 -0.020 0.000 0.796 301 E CB 1.641 31.331 29.700 -0.016 0.000 1.104 301 E HN 0.615 nan 8.360 nan 0.000 0.395 302 L N -0.875 120.335 121.223 -0.021 0.000 2.397 302 L HA 0.916 5.257 4.340 0.003 0.000 0.266 302 L C 1.724 178.581 176.870 -0.020 0.000 1.040 302 L CA -0.622 54.204 54.840 -0.024 0.000 0.800 302 L CB 0.856 42.900 42.059 -0.025 0.000 1.324 302 L HN 0.622 nan 8.230 nan 0.000 0.469 303 K N -0.088 120.299 120.400 -0.022 0.000 2.240 303 K HA 0.503 4.824 4.320 0.003 0.000 0.202 303 K C 1.416 178.006 176.600 -0.017 0.000 1.053 303 K CA 1.365 57.640 56.287 -0.020 0.000 0.973 303 K CB -0.416 32.070 32.500 -0.023 0.000 0.924 303 K HN 0.798 nan 8.250 nan 0.000 0.477 304 K N -1.069 119.320 120.400 -0.017 0.000 3.060 304 K HA 0.299 4.621 4.320 0.003 0.000 0.250 304 K C 1.075 177.667 176.600 -0.014 0.000 2.263 304 K CA 0.878 57.156 56.287 -0.014 0.000 1.402 304 K CB -0.705 31.786 32.500 -0.015 0.000 2.541 304 K HN 0.736 nan 8.250 nan 0.000 0.469 305 D N 1.662 122.052 120.400 -0.016 0.000 2.479 305 D HA 0.522 5.164 4.640 0.003 0.000 0.253 305 D C 0.431 176.721 176.300 -0.017 0.000 1.278 305 D CA 0.203 54.193 54.000 -0.016 0.000 1.145 305 D CB -0.607 40.181 40.800 -0.020 0.000 1.118 305 D HN 1.089 nan 8.370 nan 0.000 0.513 306 A N 1.801 124.614 122.820 -0.012 0.000 3.030 306 A HA 0.466 4.787 4.320 0.003 0.000 0.273 306 A C 1.701 179.281 177.584 -0.007 0.000 1.841 306 A CA 0.412 52.443 52.037 -0.010 0.000 1.479 306 A CB -1.454 17.542 19.000 -0.007 0.000 1.048 306 A HN 0.972 nan 8.150 nan 0.000 0.612 307 N N 1.168 119.861 118.700 -0.011 0.000 2.585 307 N HA 0.031 4.772 4.740 0.003 0.000 0.213 307 N C 1.589 177.101 175.510 0.003 0.000 1.385 307 N CA 1.154 54.200 53.050 -0.006 0.000 0.871 307 N CB -0.952 37.525 38.487 -0.017 0.000 1.154 307 N HN 0.929 nan 8.380 nan 0.000 0.474 308 T N -1.848 112.709 114.554 0.004 0.000 2.565 308 T HA -0.302 4.050 4.350 0.003 0.000 0.265 308 T C 1.412 176.127 174.700 0.025 0.000 1.082 308 T CA 1.695 63.800 62.100 0.009 0.000 1.173 308 T CB -0.366 68.508 68.868 0.010 0.000 0.864 308 T HN 0.523 nan 8.240 nan 0.000 0.425 309 E N 1.405 121.627 120.200 0.037 0.000 2.153 309 E HA -0.026 4.326 4.350 0.003 0.000 0.194 309 E C 2.802 179.447 176.600 0.075 0.000 0.988 309 E CA 1.398 57.834 56.400 0.060 0.000 0.811 309 E CB -0.848 28.887 29.700 0.058 0.000 0.746 309 E HN 0.734 nan 8.360 nan 0.000 0.466 310 L N 0.652 121.910 121.223 0.059 0.000 1.976 310 L HA -0.149 4.192 4.340 0.003 0.000 0.209 310 L C 2.893 179.817 176.870 0.090 0.000 1.071 310 L CA 2.119 57.001 54.840 0.070 0.000 0.746 310 L CB -1.632 40.451 42.059 0.040 0.000 0.890 310 L HN 0.058 nan 8.230 nan 0.000 0.432 311 V N -0.798 119.146 119.914 0.050 0.000 2.358 311 V HA -0.270 3.851 4.120 0.003 0.000 0.246 311 V C 2.586 178.723 176.094 0.071 0.000 1.047 311 V CA 1.745 64.072 62.300 0.044 0.000 1.035 311 V CB -0.450 31.364 31.823 -0.014 0.000 0.658 311 V HN 0.673 nan 8.190 nan 0.000 0.452 312 L N 0.919 122.155 121.223 0.021 0.000 1.990 312 L HA -0.294 4.047 4.340 0.003 0.000 0.213 312 L C 2.732 179.585 176.870 -0.028 0.000 1.072 312 L CA 2.505 57.303 54.840 -0.070 0.000 0.755 312 L CB -0.881 41.156 42.059 -0.036 0.000 0.889 312 L HN 0.589 nan 8.230 nan 0.000 0.432 313 N N -1.163 117.633 118.700 0.160 0.000 2.149 313 N HA -0.361 4.380 4.740 0.003 0.000 0.188 313 N C 1.806 177.477 175.510 0.268 0.000 1.019 313 N CA 1.904 55.123 53.050 0.282 0.000 0.857 313 N CB -1.156 37.463 38.487 0.220 0.000 0.997 313 N HN 0.612 nan 8.380 nan 0.000 0.426 314 Y N 0.775 121.156 120.300 0.134 0.000 2.145 314 Y HA -0.033 4.518 4.550 0.003 0.000 0.286 314 Y C 2.304 178.349 175.900 0.243 0.000 1.145 314 Y CA 1.554 59.782 58.100 0.212 0.000 1.148 314 Y CB -0.220 38.301 38.460 0.101 0.000 0.981 314 Y HN 0.304 nan 8.280 nan 0.000 0.507 315 L N -1.126 120.224 121.223 0.210 0.000 2.012 315 L HA -0.259 4.083 4.340 0.003 0.000 0.210 315 L C 2.382 179.235 176.870 -0.028 0.000 1.073 315 L CA 1.701 56.569 54.840 0.048 0.000 0.748 315 L CB -0.961 41.055 42.059 -0.072 0.000 0.891 315 L HN 0.229 nan 8.230 nan 0.000 0.431 316 F N 0.603 120.562 119.950 0.014 0.000 2.147 316 F HA -0.352 4.176 4.527 0.003 0.000 0.301 316 F C 2.891 178.619 175.800 -0.121 0.000 1.084 316 F CA 1.690 59.667 58.000 -0.037 0.000 1.268 316 F CB -0.490 38.497 39.000 -0.020 0.000 1.009 316 F HN 0.090 nan 8.300 nan 0.000 0.486 317 K N 0.070 120.458 120.400 -0.021 0.000 1.975 317 K HA -0.142 4.180 4.320 0.003 0.000 0.210 317 K C 1.593 177.873 176.600 -0.532 0.000 1.041 317 K CA 1.743 57.799 56.287 -0.385 0.000 0.942 317 K CB -1.787 30.284 32.500 -0.714 0.000 0.729 317 K HN 0.379 nan 8.250 nan 0.000 0.439 318 Y N 1.388 121.501 120.300 -0.312 0.000 2.519 318 Y HA 0.091 4.642 4.550 0.003 0.000 0.287 318 Y C 1.868 177.694 175.900 -0.123 0.000 1.128 318 Y CA 0.877 58.808 58.100 -0.281 0.000 1.282 318 Y CB 0.073 38.205 38.460 -0.547 0.000 1.027 318 Y HN 0.485 nan 8.280 nan 0.000 0.551 319 T N -3.123 111.438 114.554 0.013 0.000 2.841 319 T HA 0.195 4.547 4.350 0.003 0.000 0.276 319 T C 0.460 175.164 174.700 0.006 0.000 1.003 319 T CA -0.744 61.370 62.100 0.023 0.000 0.995 319 T CB 1.540 70.426 68.868 0.030 0.000 1.260 319 T HN -0.041 nan 8.240 nan 0.000 0.581 320 D N 0.268 120.674 120.400 0.011 0.000 2.339 320 D HA 0.172 4.814 4.640 0.003 0.000 0.217 320 D C 1.997 178.319 176.300 0.037 0.000 1.050 320 D CA 0.061 54.069 54.000 0.014 0.000 0.856 320 D CB 0.019 40.820 40.800 0.002 0.000 0.922 320 D HN 0.423 nan 8.370 nan 0.000 0.518 321 L N 0.005 121.251 121.223 0.038 0.000 2.137 321 L HA -0.180 4.161 4.340 0.003 0.000 0.213 321 L C 1.287 178.286 176.870 0.215 0.000 1.085 321 L CA 1.402 56.281 54.840 0.065 0.000 0.760 321 L CB -0.125 41.892 42.059 -0.069 0.000 0.893 321 L HN 0.052 nan 8.230 nan 0.000 0.434 322 Q N 0.338 120.281 119.800 0.238 0.000 2.323 322 Q HA 0.550 4.892 4.340 0.003 0.000 0.271 322 Q C -0.989 175.049 176.000 0.064 0.000 1.048 322 Q CA -0.409 55.507 55.803 0.188 0.000 0.792 322 Q CB 2.256 31.136 28.738 0.235 0.000 1.280 322 Q HN 0.262 nan 8.270 nan 0.000 0.441 323 I N 0.359 120.944 120.570 0.024 0.000 3.239 323 I HA 0.608 4.779 4.170 0.003 0.000 0.314 323 I C -1.249 174.873 176.117 0.007 0.000 1.126 323 I CA -1.176 60.127 61.300 0.005 0.000 0.973 323 I CB 2.498 40.500 38.000 0.003 0.000 1.252 323 I HN 0.598 nan 8.210 nan 0.000 0.463 324 N N 0.989 119.697 118.700 0.014 0.000 2.384 324 N HA 0.386 5.128 4.740 0.003 0.000 0.301 324 N C -1.855 173.706 175.510 0.085 0.000 1.133 324 N CA -0.609 52.470 53.050 0.048 0.000 0.853 324 N CB 2.319 40.829 38.487 0.038 0.000 1.241 324 N HN 0.669 nan 8.380 nan 0.000 0.502 325 Y N 0.574 120.871 120.300 -0.005 0.000 2.393 325 Y HA 0.330 4.881 4.550 0.002 0.000 0.341 325 Y C -1.065 174.849 175.900 0.023 0.000 0.988 325 Y CA -0.795 57.297 58.100 -0.013 0.000 1.078 325 Y CB 1.331 39.770 38.460 -0.035 0.000 1.203 325 Y HN 0.471 nan 8.280 nan 0.000 0.453 326 N N 6.188 124.571 118.700 -0.528 0.000 2.372 326 N HA 0.283 5.025 4.740 0.003 0.000 0.291 326 N C -1.699 173.635 175.510 -0.292 0.000 1.024 326 N CA -0.505 52.419 53.050 -0.209 0.000 0.873 326 N CB 1.594 40.004 38.487 -0.130 0.000 1.206 326 N HN 0.462 nan 8.380 nan 0.000 0.486 327 F N 1.106 121.073 119.950 0.027 0.000 2.424 327 F HA 0.207 4.736 4.527 0.003 0.000 0.356 327 F C 1.103 176.936 175.800 0.054 0.000 1.110 327 F CA -0.468 57.609 58.000 0.128 0.000 1.161 327 F CB 0.637 39.754 39.000 0.196 0.000 1.115 327 F HN 0.393 nan 8.300 nan 0.000 0.507 328 N N 5.731 124.546 118.700 0.191 0.000 2.716 328 N HA 0.259 5.000 4.740 0.003 0.000 0.253 328 N C -1.218 174.380 175.510 0.147 0.000 1.170 328 N CA -0.487 52.650 53.050 0.144 0.000 0.807 328 N CB 0.554 39.086 38.487 0.074 0.000 1.183 328 N HN 0.549 nan 8.380 nan 0.000 0.524 329 M N 3.332 123.037 119.600 0.174 0.000 2.201 329 M HA 0.259 4.740 4.480 0.003 0.000 0.345 329 M C -0.775 175.575 176.300 0.083 0.000 1.352 329 M CA -0.418 54.967 55.300 0.141 0.000 1.218 329 M CB 0.866 33.568 32.600 0.169 0.000 1.512 329 M HN 0.049 nan 8.290 nan 0.000 0.447 330 V N 2.585 122.534 119.914 0.057 0.000 2.540 330 V HA 0.900 5.022 4.120 0.003 0.000 0.302 330 V C -0.174 175.903 176.094 -0.027 0.000 1.035 330 V CA -0.633 61.679 62.300 0.020 0.000 0.873 330 V CB 1.724 33.574 31.823 0.045 0.000 0.992 330 V HN 0.935 nan 8.190 nan 0.000 0.428 331 A N 4.761 127.541 122.820 -0.066 0.000 2.530 331 A HA 0.908 5.230 4.320 0.003 0.000 0.288 331 A C -1.267 176.237 177.584 -0.134 0.000 1.172 331 A CA -0.674 51.306 52.037 -0.094 0.000 0.733 331 A CB 1.587 20.535 19.000 -0.086 0.000 1.320 331 A HN 0.572 nan 8.150 nan 0.000 0.419 332 I N 2.189 122.670 120.570 -0.148 0.000 2.304 332 I HA 0.316 4.487 4.170 0.003 0.000 0.291 332 I C -0.770 175.237 176.117 -0.184 0.000 1.018 332 I CA 0.147 61.346 61.300 -0.169 0.000 1.260 332 I CB 0.851 38.749 38.000 -0.170 0.000 1.390 332 I HN 0.599 nan 8.210 nan 0.000 0.475 333 D N 6.450 126.749 120.400 -0.169 0.000 2.505 333 D HA 0.155 4.796 4.640 0.003 0.000 0.249 333 D C 0.322 176.511 176.300 -0.185 0.000 1.082 333 D CA -0.369 53.525 54.000 -0.177 0.000 0.839 333 D CB 1.572 42.301 40.800 -0.117 0.000 1.317 333 D HN 0.645 nan 8.370 nan 0.000 0.497 334 N N 4.117 122.640 118.700 -0.294 0.000 2.705 334 N HA -0.288 4.454 4.740 0.003 0.000 0.255 334 N C -0.209 175.234 175.510 -0.111 0.000 1.008 334 N CA 0.607 53.478 53.050 -0.299 0.000 0.742 334 N CB -1.004 37.464 38.487 -0.031 0.000 0.906 334 N HN 0.529 nan 8.380 nan 0.000 0.541 335 F N -3.741 116.167 119.950 -0.070 0.000 2.825 335 F HA -0.329 4.200 4.527 0.003 0.000 0.358 335 F C 0.989 176.736 175.800 -0.089 0.000 0.639 335 F CA 1.378 59.333 58.000 -0.076 0.000 1.153 335 F CB -2.354 36.614 39.000 -0.053 0.000 1.610 335 F HN 0.388 nan 8.300 nan 0.000 0.305 336 T N -2.535 112.035 114.554 0.025 0.000 2.907 336 T HA 0.706 5.058 4.350 0.003 0.000 0.292 336 T C -3.000 171.615 174.700 -0.142 0.000 1.043 336 T CA -2.493 59.582 62.100 -0.042 0.000 1.003 336 T CB 3.122 71.991 68.868 0.002 0.000 1.084 336 T HN -0.222 nan 8.240 nan 0.000 0.483 337 P HA 0.277 nan 4.420 nan 0.000 0.267 337 P C -0.593 176.549 177.300 -0.263 0.000 1.205 337 P CA -0.239 62.616 63.100 -0.407 0.000 0.765 337 P CB 0.413 31.500 31.700 -1.021 0.000 0.828 338 R N 2.440 122.842 120.500 -0.163 0.000 2.744 338 R HA 0.322 4.664 4.340 0.003 0.000 0.279 338 R C -0.786 175.499 176.300 -0.025 0.000 0.977 338 R CA -0.776 55.283 56.100 -0.067 0.000 0.906 338 R CB 1.873 32.146 30.300 -0.046 0.000 1.197 338 R HN 0.474 nan 8.270 nan 0.000 0.463 339 Q N 3.026 122.844 119.800 0.029 0.000 2.257 339 Q HA 0.461 4.803 4.340 0.003 0.000 0.255 339 Q C -1.129 174.893 176.000 0.037 0.000 0.920 339 Q CA -0.655 55.179 55.803 0.052 0.000 0.927 339 Q CB 1.447 30.238 28.738 0.087 0.000 1.229 339 Q HN 0.469 nan 8.270 nan 0.000 0.433 340 V N 0.616 120.552 119.914 0.037 0.000 2.841 340 V HA 0.938 5.059 4.120 0.003 0.000 0.310 340 V C -0.146 175.970 176.094 0.037 0.000 1.090 340 V CA -0.498 61.815 62.300 0.022 0.000 0.930 340 V CB 1.450 33.271 31.823 -0.004 0.000 1.014 340 V HN 0.789 nan 8.190 nan 0.000 0.425 341 G N 1.278 110.093 108.800 0.025 0.000 2.552 341 G HA2 0.561 4.523 3.960 0.003 0.000 0.318 341 G HA3 0.561 4.523 3.960 0.003 0.000 0.318 341 G C 0.532 175.415 174.900 -0.029 0.000 1.240 341 G CA -0.708 44.409 45.100 0.029 0.000 1.002 341 G HN 0.876 nan 8.290 nan 0.000 0.493 342 I N -0.606 119.913 120.570 -0.086 0.000 2.185 342 I HA -0.228 3.944 4.170 0.003 0.000 0.246 342 I C 2.786 178.830 176.117 -0.121 0.000 1.088 342 I CA 0.841 62.019 61.300 -0.204 0.000 1.347 342 I CB -0.072 37.679 38.000 -0.415 0.000 1.041 342 I HN 0.214 nan 8.210 nan 0.000 0.415 343 V N 1.204 121.080 119.914 -0.064 0.000 2.233 343 V HA -0.201 3.920 4.120 0.003 0.000 0.247 343 V C -0.264 175.817 176.094 -0.021 0.000 1.050 343 V CA 2.352 64.633 62.300 -0.031 0.000 1.010 343 V CB -1.671 30.148 31.823 -0.007 0.000 0.637 343 V HN 0.295 nan 8.190 nan 0.000 0.444 344 P HA -0.174 nan 4.420 nan 0.000 0.215 344 P C 1.827 179.113 177.300 -0.023 0.000 1.157 344 P CA 1.753 64.844 63.100 -0.015 0.000 0.874 344 P CB -0.075 31.616 31.700 -0.015 0.000 0.790 345 I N -1.433 119.111 120.570 -0.044 0.000 2.127 345 I HA -0.262 3.910 4.170 0.003 0.000 0.241 345 I C 2.406 178.508 176.117 -0.026 0.000 1.075 345 I CA 1.555 62.821 61.300 -0.057 0.000 1.334 345 I CB -0.756 37.181 38.000 -0.106 0.000 1.040 345 I HN -0.081 nan 8.210 nan 0.000 0.405 346 L N 0.377 121.578 121.223 -0.037 0.000 2.017 346 L HA -0.235 4.107 4.340 0.003 0.000 0.208 346 L C 2.899 179.820 176.870 0.084 0.000 1.073 346 L CA 1.885 56.735 54.840 0.016 0.000 0.745 346 L CB -0.677 41.371 42.059 -0.018 0.000 0.894 346 L HN 0.400 nan 8.230 nan 0.000 0.432 347 S N -0.243 115.484 115.700 0.045 0.000 2.356 347 S HA -0.204 4.268 4.470 0.003 0.000 0.223 347 S C 2.220 176.851 174.600 0.052 0.000 1.032 347 S CA 1.497 59.727 58.200 0.048 0.000 1.005 347 S CB -0.585 62.631 63.200 0.027 0.000 0.867 347 S HN 0.540 nan 8.310 nan 0.000 0.449 348 S N 0.317 116.039 115.700 0.037 0.000 2.399 348 S HA -0.153 4.319 4.470 0.003 0.000 0.231 348 S C 1.790 176.422 174.600 0.054 0.000 1.022 348 S CA 1.053 59.265 58.200 0.021 0.000 0.983 348 S CB -1.163 62.026 63.200 -0.019 0.000 0.803 348 S HN 0.700 nan 8.310 nan 0.000 0.480 349 Y N 2.146 122.427 120.300 -0.031 0.000 2.163 349 Y HA 0.020 4.572 4.550 0.002 0.000 0.288 349 Y C 1.981 177.905 175.900 0.040 0.000 1.136 349 Y CA 1.074 59.167 58.100 -0.011 0.000 1.147 349 Y CB -0.531 37.902 38.460 -0.045 0.000 0.987 349 Y HN 0.218 nan 8.280 nan 0.000 0.509 350 I N 0.230 120.792 120.570 -0.013 0.000 2.163 350 I HA -0.375 3.796 4.170 0.003 0.000 0.243 350 I C 2.667 178.733 176.117 -0.086 0.000 1.085 350 I CA 1.519 62.778 61.300 -0.068 0.000 1.347 350 I CB -0.717 37.336 38.000 0.089 0.000 1.044 350 I HN 0.362 nan 8.210 nan 0.000 0.408 351 A N -0.535 122.274 122.820 -0.018 0.000 1.978 351 A HA -0.302 4.019 4.320 0.003 0.000 0.220 351 A C 2.305 179.851 177.584 -0.063 0.000 1.170 351 A CA 1.845 53.870 52.037 -0.021 0.000 0.636 351 A CB -1.080 17.923 19.000 0.006 0.000 0.810 351 A HN 0.580 nan 8.150 nan 0.000 0.448 352 H N -0.587 118.373 119.070 -0.184 0.000 2.326 352 H HA -0.068 4.490 4.556 0.002 0.000 0.301 352 H C 2.078 177.252 175.328 -0.258 0.000 1.081 352 H CA 1.397 57.317 56.048 -0.213 0.000 1.334 352 H CB 0.024 29.653 29.762 -0.221 0.000 1.385 352 H HN 0.268 nan 8.280 nan 0.000 0.504 353 R N 0.850 121.090 120.500 -0.433 0.000 2.120 353 R HA -0.103 4.239 4.340 0.003 0.000 0.234 353 R C 2.512 178.610 176.300 -0.337 0.000 1.123 353 R CA 0.607 56.444 56.100 -0.437 0.000 0.975 353 R CB -0.653 29.390 30.300 -0.428 0.000 0.866 353 R HN 0.451 nan 8.270 nan 0.000 0.446 354 R N 1.035 121.358 120.500 -0.294 0.000 2.070 354 R HA -0.135 4.206 4.340 0.003 0.000 0.232 354 R C 1.783 177.933 176.300 -0.249 0.000 1.138 354 R CA 1.395 57.320 56.100 -0.292 0.000 0.936 354 R CB 0.016 30.154 30.300 -0.270 0.000 0.839 354 R HN 0.041 nan 8.270 nan 0.000 0.429 355 E N 0.224 120.286 120.200 -0.229 0.000 2.085 355 E HA -0.150 4.202 4.350 0.003 0.000 0.194 355 E C 2.063 178.531 176.600 -0.220 0.000 0.994 355 E CA 1.101 57.385 56.400 -0.193 0.000 0.801 355 E CB -0.299 29.307 29.700 -0.156 0.000 0.743 355 E HN 0.200 nan 8.360 nan 0.000 0.453 356 V N 1.195 120.914 119.914 -0.326 0.000 2.261 356 V HA -0.236 3.886 4.120 0.003 0.000 0.246 356 V C 2.452 178.431 176.094 -0.193 0.000 1.047 356 V CA 1.498 63.622 62.300 -0.293 0.000 1.015 356 V CB -0.379 31.201 31.823 -0.404 0.000 0.642 356 V HN 0.195 nan 8.190 nan 0.000 0.446 357 I N -0.664 119.789 120.570 -0.195 0.000 2.286 357 I HA -0.265 3.907 4.170 0.003 0.000 0.248 357 I C 2.261 178.309 176.117 -0.115 0.000 1.115 357 I CA 1.439 62.654 61.300 -0.143 0.000 1.392 357 I CB -0.196 37.710 38.000 -0.158 0.000 1.065 357 I HN 0.266 nan 8.210 nan 0.000 0.418 358 L N 0.088 121.233 121.223 -0.131 0.000 2.017 358 L HA -0.219 4.122 4.340 0.003 0.000 0.208 358 L C 2.808 179.643 176.870 -0.058 0.000 1.073 358 L CA 1.493 56.276 54.840 -0.095 0.000 0.745 358 L CB -0.732 41.266 42.059 -0.102 0.000 0.894 358 L HN 0.245 nan 8.230 nan 0.000 0.432 359 A N -0.245 122.536 122.820 -0.066 0.000 1.902 359 A HA -0.230 4.091 4.320 0.003 0.000 0.217 359 A C 2.443 180.033 177.584 0.010 0.000 1.181 359 A CA 1.533 53.552 52.037 -0.028 0.000 0.623 359 A CB -0.601 18.368 19.000 -0.051 0.000 0.818 359 A HN 0.322 nan 8.150 nan 0.000 0.443 360 R N 0.077 120.561 120.500 -0.026 0.000 2.096 360 R HA -0.140 4.201 4.340 0.003 0.000 0.240 360 R C 2.240 178.587 176.300 0.078 0.000 1.139 360 R CA 2.091 58.193 56.100 0.004 0.000 0.952 360 R CB -0.402 29.875 30.300 -0.038 0.000 0.854 360 R HN 0.504 nan 8.270 nan 0.000 0.436 361 S N 0.419 116.136 115.700 0.028 0.000 2.355 361 S HA -0.071 4.401 4.470 0.003 0.000 0.222 361 S C 1.870 176.494 174.600 0.040 0.000 1.031 361 S CA 1.119 59.335 58.200 0.026 0.000 0.993 361 S CB -0.245 62.948 63.200 -0.011 0.000 0.859 361 S HN 0.411 nan 8.310 nan 0.000 0.453 362 R N 0.005 120.526 120.500 0.035 0.000 2.103 362 R HA -0.147 4.194 4.340 0.003 0.000 0.242 362 R C 2.089 178.425 176.300 0.060 0.000 1.142 362 R CA 1.761 57.881 56.100 0.032 0.000 0.960 362 R CB -0.537 29.779 30.300 0.026 0.000 0.858 362 R HN 0.419 nan 8.270 nan 0.000 0.439 363 F N 1.995 121.922 119.950 -0.038 0.000 2.075 363 F HA -0.212 4.316 4.527 0.002 0.000 0.297 363 F C 1.875 177.657 175.800 -0.029 0.000 1.113 363 F CA 1.722 59.701 58.000 -0.035 0.000 1.218 363 F CB -0.157 38.821 39.000 -0.037 0.000 0.984 363 F HN -0.076 nan 8.300 nan 0.000 0.472 364 D N 0.299 120.778 120.400 0.131 0.000 2.144 364 D HA -0.186 4.455 4.640 0.003 0.000 0.199 364 D C 2.150 178.409 176.300 -0.068 0.000 0.984 364 D CA 1.183 55.198 54.000 0.026 0.000 0.834 364 D CB -0.328 40.528 40.800 0.094 0.000 0.955 364 D HN 0.294 nan 8.370 nan 0.000 0.465 365 K N 0.870 121.241 120.400 -0.048 0.000 1.991 365 K HA -0.233 4.089 4.320 0.003 0.000 0.212 365 K C 2.331 178.872 176.600 -0.098 0.000 1.049 365 K CA 2.362 58.614 56.287 -0.057 0.000 0.932 365 K CB -0.171 32.307 32.500 -0.038 0.000 0.717 365 K HN 0.092 nan 8.250 nan 0.000 0.441 366 E N 1.497 121.615 120.200 -0.137 0.000 2.070 366 E HA -0.318 4.033 4.350 0.003 0.000 0.197 366 E C 1.890 178.373 176.600 -0.196 0.000 1.004 366 E CA 2.131 58.432 56.400 -0.164 0.000 0.805 366 E CB -0.709 28.872 29.700 -0.199 0.000 0.744 366 E HN 0.513 nan 8.360 nan 0.000 0.451 367 K N -0.364 119.856 120.400 -0.300 0.000 2.063 367 K HA -0.064 4.258 4.320 0.003 0.000 0.208 367 K C 2.494 179.014 176.600 -0.134 0.000 1.048 367 K CA 1.333 57.461 56.287 -0.264 0.000 0.928 367 K CB -0.360 31.936 32.500 -0.340 0.000 0.713 367 K HN 0.378 nan 8.250 nan 0.000 0.442 368 A N 1.215 123.972 122.820 -0.105 0.000 1.855 368 A HA -0.178 4.143 4.320 0.003 0.000 0.215 368 A C 1.836 179.398 177.584 -0.036 0.000 1.191 368 A CA 1.715 53.719 52.037 -0.055 0.000 0.613 368 A CB -0.527 18.448 19.000 -0.041 0.000 0.829 368 A HN 0.459 nan 8.150 nan 0.000 0.442 369 E N -0.341 119.834 120.200 -0.042 0.000 2.118 369 E HA -0.221 4.130 4.350 0.003 0.000 0.195 369 E C 2.031 178.633 176.600 0.004 0.000 0.992 369 E CA 1.495 57.883 56.400 -0.020 0.000 0.804 369 E CB -0.122 29.555 29.700 -0.039 0.000 0.741 369 E HN 0.624 nan 8.360 nan 0.000 0.458 370 K N 0.739 121.124 120.400 -0.025 0.000 2.026 370 K HA -0.188 4.134 4.320 0.003 0.000 0.208 370 K C 2.234 178.859 176.600 0.042 0.000 1.048 370 K CA 1.290 57.579 56.287 0.004 0.000 0.929 370 K CB 0.033 32.507 32.500 -0.044 0.000 0.713 370 K HN -0.145 nan 8.250 nan 0.000 0.439 371 R N 0.982 121.484 120.500 0.004 0.000 2.096 371 R HA -0.039 4.302 4.340 0.003 0.000 0.235 371 R C 2.059 178.369 176.300 0.018 0.000 1.127 371 R CA 1.192 57.294 56.100 0.004 0.000 0.968 371 R CB -0.635 29.657 30.300 -0.013 0.000 0.861 371 R HN 0.289 nan 8.270 nan 0.000 0.440 372 L N -0.286 120.954 121.223 0.028 0.000 1.994 372 L HA -0.218 4.124 4.340 0.003 0.000 0.208 372 L C 2.167 179.072 176.870 0.058 0.000 1.071 372 L CA 2.264 57.124 54.840 0.034 0.000 0.745 372 L CB -0.583 41.497 42.059 0.035 0.000 0.892 372 L HN 0.421 nan 8.230 nan 0.000 0.431 373 H N -0.042 119.023 119.070 -0.008 0.000 2.352 373 H HA -0.204 4.354 4.556 0.003 0.000 0.299 373 H C 2.087 177.426 175.328 0.018 0.000 1.097 373 H CA 2.224 58.275 56.048 0.005 0.000 1.311 373 H CB -0.131 29.631 29.762 -0.000 0.000 1.377 373 H HN 0.334 nan 8.280 nan 0.000 0.504 374 I N -0.866 119.687 120.570 -0.028 0.000 2.202 374 I HA -0.229 3.943 4.170 0.003 0.000 0.242 374 I C 2.261 178.332 176.117 -0.077 0.000 1.091 374 I CA 0.949 62.200 61.300 -0.083 0.000 1.368 374 I CB -0.121 37.862 38.000 -0.028 0.000 1.058 374 I HN 0.160 nan 8.210 nan 0.000 0.410 375 V N 0.897 120.787 119.914 -0.041 0.000 2.407 375 V HA -0.269 3.852 4.120 0.003 0.000 0.248 375 V C 2.281 178.357 176.094 -0.030 0.000 1.055 375 V CA 1.891 64.172 62.300 -0.031 0.000 1.049 375 V CB -0.710 31.103 31.823 -0.016 0.000 0.662 375 V HN 0.462 nan 8.190 nan 0.000 0.455 376 E N 0.464 120.643 120.200 -0.035 0.000 2.077 376 E HA -0.161 4.191 4.350 0.003 0.000 0.193 376 E C 2.363 178.955 176.600 -0.013 0.000 0.989 376 E CA 1.286 57.670 56.400 -0.026 0.000 0.800 376 E CB -0.599 29.085 29.700 -0.026 0.000 0.746 376 E HN 0.633 nan 8.360 nan 0.000 0.452 377 G N 1.753 110.530 108.800 -0.039 0.000 2.476 377 G HA2 -0.270 3.692 3.960 0.003 0.000 0.218 377 G HA3 -0.270 3.692 3.960 0.003 0.000 0.218 377 G C 1.603 176.552 174.900 0.081 0.000 1.164 377 G CA 0.806 45.958 45.100 0.087 0.000 0.768 377 G HN 0.091 nan 8.290 nan 0.000 0.560 378 L N -0.073 121.138 121.223 -0.021 0.000 2.079 378 L HA -0.053 4.289 4.340 0.003 0.000 0.210 378 L C 2.853 179.716 176.870 -0.012 0.000 1.081 378 L CA 0.595 55.410 54.840 -0.043 0.000 0.752 378 L CB -0.406 41.619 42.059 -0.057 0.000 0.896 378 L HN 0.199 nan 8.230 nan 0.000 0.433 379 I N -0.671 119.900 120.570 0.001 0.000 2.179 379 I HA -0.291 3.881 4.170 0.003 0.000 0.242 379 I C 2.928 179.055 176.117 0.017 0.000 1.088 379 I CA 1.260 62.561 61.300 0.002 0.000 1.357 379 I CB -0.262 37.736 38.000 -0.002 0.000 1.051 379 I HN 0.177 nan 8.210 nan 0.000 0.409 380 R N 0.201 120.732 120.500 0.051 0.000 2.073 380 R HA -0.152 4.190 4.340 0.003 0.000 0.234 380 R C 2.310 178.665 176.300 0.093 0.000 1.134 380 R CA 1.639 57.779 56.100 0.067 0.000 0.952 380 R CB -0.570 29.779 30.300 0.081 0.000 0.850 380 R HN 0.240 nan 8.270 nan 0.000 0.433 381 V N 1.660 121.656 119.914 0.137 0.000 2.317 381 V HA -0.307 3.815 4.120 0.003 0.000 0.251 381 V C 2.349 178.424 176.094 -0.032 0.000 1.065 381 V CA 1.940 64.258 62.300 0.032 0.000 1.049 381 V CB -0.489 31.268 31.823 -0.110 0.000 0.651 381 V HN 0.328 nan 8.190 nan 0.000 0.450 382 I N 1.044 121.598 120.570 -0.026 0.000 2.208 382 I HA -0.263 3.909 4.170 0.003 0.000 0.245 382 I C 2.644 178.742 176.117 -0.031 0.000 1.097 382 I CA 1.950 63.230 61.300 -0.034 0.000 1.363 382 I CB -0.402 37.583 38.000 -0.025 0.000 1.051 382 I HN 0.539 nan 8.210 nan 0.000 0.413 383 S N 1.194 116.880 115.700 -0.024 0.000 2.474 383 S HA -0.099 4.372 4.470 0.003 0.000 0.235 383 S C 1.485 176.063 174.600 -0.037 0.000 0.997 383 S CA 0.880 59.066 58.200 -0.024 0.000 0.949 383 S CB -0.499 62.691 63.200 -0.017 0.000 0.766 383 S HN 0.662 nan 8.310 nan 0.000 0.517 384 I N -2.867 117.663 120.570 -0.067 0.000 3.813 384 I HA 0.399 4.570 4.170 0.003 0.000 0.323 384 I C 1.250 177.299 176.117 -0.113 0.000 1.536 384 I CA -0.509 60.727 61.300 -0.106 0.000 1.083 384 I CB -0.060 37.803 38.000 -0.229 0.000 1.265 384 I HN 0.090 nan 8.210 nan 0.000 0.507 385 L N 1.507 122.683 121.223 -0.078 0.000 1.997 385 L HA -0.224 4.117 4.340 0.003 0.000 0.216 385 L C 2.146 178.979 176.870 -0.061 0.000 1.074 385 L CA 2.278 57.073 54.840 -0.076 0.000 0.763 385 L CB -0.261 41.764 42.059 -0.056 0.000 0.890 385 L HN 0.427 nan 8.230 nan 0.000 0.434 386 D N -0.296 120.081 120.400 -0.039 0.000 2.116 386 D HA -0.227 4.414 4.640 0.003 0.000 0.193 386 D C 1.992 178.286 176.300 -0.009 0.000 0.998 386 D CA 1.462 55.450 54.000 -0.020 0.000 0.836 386 D CB -0.158 40.637 40.800 -0.008 0.000 0.951 386 D HN 0.403 nan 8.370 nan 0.000 0.449 387 E N 0.377 120.574 120.200 -0.006 0.000 2.077 387 E HA -0.092 4.259 4.350 0.003 0.000 0.193 387 E C 2.331 178.949 176.600 0.030 0.000 0.989 387 E CA 0.275 56.698 56.400 0.039 0.000 0.800 387 E CB -0.340 29.414 29.700 0.091 0.000 0.746 387 E HN 0.068 nan 8.360 nan 0.000 0.452 388 V N 0.682 120.559 119.914 -0.062 0.000 2.358 388 V HA -0.224 3.897 4.120 0.003 0.000 0.246 388 V C 2.117 178.192 176.094 -0.032 0.000 1.047 388 V CA 1.459 63.718 62.300 -0.069 0.000 1.035 388 V CB -0.335 31.387 31.823 -0.167 0.000 0.658 388 V HN 0.245 nan 8.190 nan 0.000 0.452 389 I N 0.167 120.714 120.570 -0.039 0.000 2.226 389 I HA -0.259 3.912 4.170 0.003 0.000 0.245 389 I C 2.609 178.722 176.117 -0.005 0.000 1.100 389 I CA 1.541 62.824 61.300 -0.029 0.000 1.374 389 I CB -0.510 37.471 38.000 -0.031 0.000 1.057 389 I HN 0.290 nan 8.210 nan 0.000 0.413 390 A N 0.615 123.441 122.820 0.009 0.000 1.877 390 A HA -0.234 4.088 4.320 0.003 0.000 0.216 390 A C 2.366 179.970 177.584 0.034 0.000 1.186 390 A CA 1.785 53.835 52.037 0.022 0.000 0.620 390 A CB -0.982 18.037 19.000 0.032 0.000 0.822 390 A HN 0.493 nan 8.150 nan 0.000 0.443 391 L N -0.455 120.803 121.223 0.058 0.000 2.042 391 L HA -0.185 4.156 4.340 0.003 0.000 0.210 391 L C 2.349 179.245 176.870 0.044 0.000 1.076 391 L CA 1.844 56.729 54.840 0.074 0.000 0.749 391 L CB -0.288 41.859 42.059 0.147 0.000 0.893 391 L HN 0.448 nan 8.230 nan 0.000 0.432 392 I N -0.241 120.344 120.570 0.025 0.000 2.179 392 I HA -0.315 3.856 4.170 0.003 0.000 0.242 392 I C 2.750 178.869 176.117 0.003 0.000 1.088 392 I CA 1.449 62.752 61.300 0.005 0.000 1.357 392 I CB -0.360 37.629 38.000 -0.019 0.000 1.051 392 I HN 0.247 nan 8.210 nan 0.000 0.409 393 R N 0.707 121.209 120.500 0.003 0.000 2.105 393 R HA -0.145 4.197 4.340 0.003 0.000 0.239 393 R C 2.321 178.625 176.300 0.007 0.000 1.135 393 R CA 1.473 57.574 56.100 0.002 0.000 0.967 393 R CB -0.470 29.831 30.300 0.002 0.000 0.861 393 R HN 0.384 nan 8.270 nan 0.000 0.442 394 A N 0.718 123.546 122.820 0.013 0.000 2.119 394 A HA 0.010 4.332 4.320 0.003 0.000 0.217 394 A C 1.116 178.707 177.584 0.012 0.000 1.153 394 A CA 0.547 52.592 52.037 0.014 0.000 0.692 394 A CB 0.016 19.028 19.000 0.020 0.000 0.799 394 A HN 0.167 nan 8.150 nan 0.000 0.458 395 S N -1.568 114.139 115.700 0.012 0.000 2.625 395 S HA 0.461 4.932 4.470 0.003 0.000 0.262 395 S C 1.473 176.076 174.600 0.006 0.000 1.223 395 S CA 0.284 58.490 58.200 0.011 0.000 0.993 395 S CB 0.559 63.766 63.200 0.012 0.000 1.051 395 S HN 0.650 nan 8.310 nan 0.000 0.562 396 E N -0.309 119.894 120.200 0.005 0.000 2.413 396 E HA 0.243 4.595 4.350 0.003 0.000 0.203 396 E C 0.160 176.761 176.600 0.002 0.000 0.957 396 E CA 0.701 57.103 56.400 0.003 0.000 0.950 396 E CB -0.403 29.300 29.700 0.004 0.000 0.957 396 E HN 0.744 nan 8.360 nan 0.000 0.497 397 N N -3.048 115.652 118.700 0.001 0.000 3.373 397 N HA 0.098 4.840 4.740 0.003 0.000 0.275 397 N C 0.280 175.788 175.510 -0.003 0.000 1.489 397 N CA -0.041 53.008 53.050 -0.001 0.000 0.872 397 N CB 0.796 39.282 38.487 -0.000 0.000 1.555 397 N HN -0.015 nan 8.380 nan 0.000 0.500 398 K N -0.329 120.067 120.400 -0.005 0.000 1.991 398 K HA -0.048 4.273 4.320 0.003 0.000 0.212 398 K C 1.772 178.369 176.600 -0.005 0.000 1.049 398 K CA 2.367 58.649 56.287 -0.009 0.000 0.932 398 K CB -0.817 31.677 32.500 -0.010 0.000 0.717 398 K HN 0.558 nan 8.250 nan 0.000 0.441 399 A N 1.023 123.842 122.820 -0.001 0.000 1.892 399 A HA -0.267 4.055 4.320 0.003 0.000 0.218 399 A C 1.998 179.586 177.584 0.007 0.000 1.188 399 A CA 2.355 54.394 52.037 0.003 0.000 0.631 399 A CB -1.130 17.873 19.000 0.004 0.000 0.822 399 A HN 0.640 nan 8.150 nan 0.000 0.447 400 D N -0.506 119.898 120.400 0.007 0.000 2.123 400 D HA -0.059 4.583 4.640 0.003 0.000 0.196 400 D C 2.074 178.383 176.300 0.014 0.000 0.992 400 D CA 1.722 55.727 54.000 0.010 0.000 0.833 400 D CB -0.235 40.570 40.800 0.008 0.000 0.954 400 D HN 0.364 nan 8.370 nan 0.000 0.455 401 A N 0.460 123.285 122.820 0.009 0.000 1.877 401 A HA -0.223 4.099 4.320 0.003 0.000 0.216 401 A C 2.110 179.705 177.584 0.018 0.000 1.186 401 A CA 1.804 53.848 52.037 0.012 0.000 0.620 401 A CB -0.528 18.471 19.000 -0.002 0.000 0.822 401 A HN 0.225 nan 8.150 nan 0.000 0.443 402 K N -0.645 119.761 120.400 0.009 0.000 2.044 402 K HA -0.242 4.079 4.320 0.003 0.000 0.210 402 K C 2.137 178.762 176.600 0.042 0.000 1.049 402 K CA 1.783 58.079 56.287 0.016 0.000 0.927 402 K CB -0.167 32.339 32.500 0.009 0.000 0.713 402 K HN 0.546 nan 8.250 nan 0.000 0.443 403 E N 1.364 121.585 120.200 0.035 0.000 2.077 403 E HA -0.191 4.161 4.350 0.003 0.000 0.193 403 E C 1.594 178.224 176.600 0.050 0.000 0.989 403 E CA 1.598 58.021 56.400 0.039 0.000 0.800 403 E CB -0.151 29.563 29.700 0.025 0.000 0.746 403 E HN 0.205 nan 8.360 nan 0.000 0.452 404 N N 0.135 118.864 118.700 0.049 0.000 2.120 404 N HA -0.140 4.602 4.740 0.003 0.000 0.188 404 N C 1.910 177.488 175.510 0.113 0.000 1.024 404 N CA 1.241 54.326 53.050 0.059 0.000 0.852 404 N CB -0.353 38.166 38.487 0.053 0.000 1.003 404 N HN 0.248 nan 8.380 nan 0.000 0.424 405 L N 1.060 122.377 121.223 0.156 0.000 2.046 405 L HA -0.157 4.184 4.340 0.003 0.000 0.208 405 L C 2.183 179.256 176.870 0.338 0.000 1.077 405 L CA 1.279 56.298 54.840 0.298 0.000 0.747 405 L CB -0.254 41.911 42.059 0.177 0.000 0.896 405 L HN 0.143 nan 8.230 nan 0.000 0.432 406 K N -0.546 119.977 120.400 0.205 0.000 1.973 406 K HA -0.132 4.190 4.320 0.003 0.000 0.212 406 K C 2.047 178.702 176.600 0.091 0.000 1.047 406 K CA 1.306 57.691 56.287 0.163 0.000 0.937 406 K CB -0.573 31.992 32.500 0.108 0.000 0.721 406 K HN -0.007 nan 8.250 nan 0.000 0.440 407 V N 1.273 121.219 119.914 0.052 0.000 2.255 407 V HA -0.285 3.837 4.120 0.003 0.000 0.247 407 V C 2.318 178.384 176.094 -0.045 0.000 1.051 407 V CA 1.997 64.299 62.300 0.003 0.000 1.018 407 V CB -0.348 31.473 31.823 -0.003 0.000 0.641 407 V HN 0.305 nan 8.190 nan 0.000 0.445 408 S N -1.677 113.980 115.700 -0.072 0.000 2.345 408 S HA -0.113 4.359 4.470 0.003 0.000 0.220 408 S C 1.563 175.904 174.600 -0.432 0.000 1.031 408 S CA 1.563 59.600 58.200 -0.271 0.000 0.996 408 S CB -0.248 62.754 63.200 -0.330 0.000 0.882 408 S HN 0.666 nan 8.310 nan 0.000 0.445 409 Y N 0.997 121.322 120.300 0.042 0.000 2.507 409 Y HA 0.283 4.834 4.550 0.002 0.000 0.254 409 Y C 1.322 177.082 175.900 -0.234 0.000 1.171 409 Y CA 0.085 58.147 58.100 -0.063 0.000 1.238 409 Y CB -0.651 37.838 38.460 0.048 0.000 1.148 409 Y HN 0.411 nan 8.280 nan 0.000 0.525 410 D N -0.522 119.873 120.400 -0.007 0.000 3.012 410 D HA -0.265 4.377 4.640 0.003 0.000 0.222 410 D C 0.139 176.391 176.300 -0.080 0.000 1.167 410 D CA 0.728 54.697 54.000 -0.052 0.000 0.854 410 D CB -2.548 38.198 40.800 -0.091 0.000 1.107 410 D HN 0.249 nan 8.370 nan 0.000 0.421 411 F N 0.863 120.857 119.950 0.073 0.000 2.539 411 F HA 0.475 5.004 4.527 0.002 0.000 0.340 411 F C 2.046 177.875 175.800 0.049 0.000 1.185 411 F CA 0.733 58.757 58.000 0.040 0.000 1.333 411 F CB 0.922 39.938 39.000 0.027 0.000 1.152 411 F HN 0.385 nan 8.300 nan 0.000 0.602 412 T N -1.492 113.227 114.554 0.275 0.000 2.810 412 T HA 0.203 4.554 4.350 0.003 0.000 0.277 412 T C 0.991 175.796 174.700 0.175 0.000 0.973 412 T CA -0.419 61.812 62.100 0.218 0.000 0.949 412 T CB 1.127 70.188 68.868 0.322 0.000 1.075 412 T HN 0.629 nan 8.240 nan 0.000 0.537 413 E N 0.777 121.054 120.200 0.127 0.000 2.051 413 E HA -0.204 4.148 4.350 0.003 0.000 0.192 413 E C 1.997 178.642 176.600 0.075 0.000 0.991 413 E CA 1.820 58.270 56.400 0.083 0.000 0.799 413 E CB -0.386 29.348 29.700 0.056 0.000 0.748 413 E HN 0.737 nan 8.360 nan 0.000 0.449 414 E N 0.733 120.998 120.200 0.107 0.000 2.110 414 E HA -0.251 4.100 4.350 0.003 0.000 0.193 414 E C 2.195 178.834 176.600 0.065 0.000 0.988 414 E CA 1.309 57.767 56.400 0.098 0.000 0.804 414 E CB -0.582 29.206 29.700 0.148 0.000 0.745 414 E HN 0.501 nan 8.360 nan 0.000 0.458 415 Q N 0.679 120.525 119.800 0.076 0.000 2.084 415 Q HA -0.053 4.289 4.340 0.003 0.000 0.202 415 Q C 2.281 178.218 176.000 -0.105 0.000 0.978 415 Q CA 1.737 57.525 55.803 -0.026 0.000 0.844 415 Q CB -0.222 28.539 28.738 0.037 0.000 0.898 415 Q HN 0.405 nan 8.270 nan 0.000 0.426 416 A N 0.780 123.570 122.820 -0.049 0.000 1.898 416 A HA -0.231 4.091 4.320 0.003 0.000 0.216 416 A C 1.921 179.446 177.584 -0.099 0.000 1.181 416 A CA 1.677 53.648 52.037 -0.109 0.000 0.620 416 A CB -0.453 18.541 19.000 -0.011 0.000 0.819 416 A HN 0.318 nan 8.150 nan 0.000 0.442 417 E N 0.501 120.672 120.200 -0.049 0.000 2.077 417 E HA -0.086 4.265 4.350 0.003 0.000 0.193 417 E C 1.970 178.532 176.600 -0.064 0.000 0.989 417 E CA 1.744 58.118 56.400 -0.042 0.000 0.800 417 E CB -0.486 29.205 29.700 -0.015 0.000 0.746 417 E HN 0.452 nan 8.360 nan 0.000 0.452 418 A N 0.513 123.289 122.820 -0.074 0.000 1.898 418 A HA -0.109 4.213 4.320 0.003 0.000 0.216 418 A C 2.386 179.896 177.584 -0.123 0.000 1.181 418 A CA 1.496 53.481 52.037 -0.086 0.000 0.620 418 A CB -0.714 18.239 19.000 -0.080 0.000 0.819 418 A HN 0.357 nan 8.150 nan 0.000 0.442 419 I N -0.687 119.778 120.570 -0.175 0.000 2.127 419 I HA -0.227 3.944 4.170 0.003 0.000 0.241 419 I C 2.345 178.364 176.117 -0.163 0.000 1.075 419 I CA 1.310 62.482 61.300 -0.214 0.000 1.334 419 I CB -0.406 37.385 38.000 -0.348 0.000 1.040 419 I HN 0.149 nan 8.210 nan 0.000 0.405 420 V N 0.987 120.818 119.914 -0.140 0.000 2.594 420 V HA -0.240 3.882 4.120 0.003 0.000 0.253 420 V C 2.406 178.451 176.094 -0.082 0.000 1.069 420 V CA 2.406 64.646 62.300 -0.100 0.000 1.082 420 V CB -0.875 30.902 31.823 -0.077 0.000 0.680 420 V HN 0.664 nan 8.190 nan 0.000 0.469 421 T N -2.663 111.842 114.554 -0.082 0.000 3.129 421 T HA 0.215 4.567 4.350 0.003 0.000 0.251 421 T C 0.594 175.238 174.700 -0.092 0.000 1.117 421 T CA -0.143 61.914 62.100 -0.072 0.000 1.034 421 T CB -0.447 68.388 68.868 -0.056 0.000 0.968 421 T HN 0.258 nan 8.240 nan 0.000 0.526 422 L N 2.153 123.306 121.223 -0.117 0.000 2.514 422 L HA 0.125 4.466 4.340 0.003 0.000 0.280 422 L C 0.756 177.525 176.870 -0.168 0.000 1.223 422 L CA -0.076 54.672 54.840 -0.154 0.000 0.864 422 L CB 0.240 42.202 42.059 -0.162 0.000 1.118 422 L HN 0.331 nan 8.230 nan 0.000 0.494 423 Q N 2.039 121.690 119.800 -0.248 0.000 2.249 423 Q HA 0.225 4.567 4.340 0.003 0.000 0.226 423 Q C 0.982 176.827 176.000 -0.260 0.000 0.983 423 Q CA -0.733 54.932 55.803 -0.231 0.000 0.930 423 Q CB 1.141 29.733 28.738 -0.244 0.000 1.193 423 Q HN 0.565 nan 8.270 nan 0.000 0.508 424 L N 0.164 121.312 121.223 -0.124 0.000 2.056 424 L HA -0.206 4.136 4.340 0.003 0.000 0.207 424 L C 2.378 179.216 176.870 -0.053 0.000 1.078 424 L CA 1.317 56.118 54.840 -0.066 0.000 0.749 424 L CB -0.448 41.613 42.059 0.002 0.000 0.901 424 L HN 0.785 nan 8.230 nan 0.000 0.433 425 Y N -0.671 119.618 120.300 -0.018 0.000 2.333 425 Y HA -0.151 4.400 4.550 0.003 0.000 0.290 425 Y C 2.434 178.323 175.900 -0.018 0.000 1.144 425 Y CA 0.470 58.560 58.100 -0.016 0.000 1.228 425 Y CB -0.658 37.794 38.460 -0.014 0.000 0.985 425 Y HN -0.049 nan 8.280 nan 0.000 0.542 426 R N 1.275 121.487 120.500 -0.479 0.000 2.159 426 R HA -0.124 4.217 4.340 0.003 0.000 0.237 426 R C 2.073 178.305 176.300 -0.112 0.000 1.131 426 R CA 1.377 57.292 56.100 -0.308 0.000 0.982 426 R CB -1.032 29.045 30.300 -0.371 0.000 0.868 426 R HN 0.522 nan 8.270 nan 0.000 0.453 427 L N -0.020 121.150 121.223 -0.088 0.000 2.275 427 L HA -0.101 4.241 4.340 0.003 0.000 0.215 427 L C 2.299 179.163 176.870 -0.011 0.000 1.119 427 L CA 0.998 55.809 54.840 -0.048 0.000 0.790 427 L CB -0.583 41.451 42.059 -0.042 0.000 0.919 427 L HN 0.132 nan 8.230 nan 0.000 0.443 428 T N -0.439 114.128 114.554 0.022 0.000 2.869 428 T HA -0.158 4.194 4.350 0.003 0.000 0.270 428 T C 0.917 175.634 174.700 0.028 0.000 1.082 428 T CA 0.967 63.093 62.100 0.044 0.000 1.123 428 T CB -0.272 68.654 68.868 0.096 0.000 0.856 428 T HN 0.169 nan 8.240 nan 0.000 0.499 429 N N 0.608 119.318 118.700 0.017 0.000 2.491 429 N HA 0.193 4.935 4.740 0.003 0.000 0.274 429 N C -1.037 174.466 175.510 -0.011 0.000 1.023 429 N CA -0.155 52.899 53.050 0.007 0.000 0.902 429 N CB 1.638 40.135 38.487 0.017 0.000 1.267 429 N HN -0.079 nan 8.380 nan 0.000 0.503 430 T N 1.215 115.763 114.554 -0.011 0.000 3.308 430 T HA 0.080 4.432 4.350 0.003 0.000 0.270 430 T C -0.247 174.444 174.700 -0.014 0.000 0.992 430 T CA -0.416 61.673 62.100 -0.019 0.000 0.931 430 T CB -0.215 68.641 68.868 -0.020 0.000 1.142 430 T HN 0.357 nan 8.240 nan 0.000 0.525 431 D N 1.674 122.068 120.400 -0.011 0.000 2.435 431 D HA 0.154 4.796 4.640 0.003 0.000 0.230 431 D C 1.417 177.711 176.300 -0.010 0.000 1.215 431 D CA -0.293 53.703 54.000 -0.008 0.000 0.947 431 D CB 0.486 41.283 40.800 -0.004 0.000 1.048 431 D HN -0.054 nan 8.370 nan 0.000 0.512 432 V N 3.833 123.741 119.914 -0.010 0.000 2.363 432 V HA -0.307 3.814 4.120 0.003 0.000 0.254 432 V C 2.272 178.362 176.094 -0.007 0.000 1.074 432 V CA 1.577 63.871 62.300 -0.009 0.000 1.069 432 V CB -0.207 31.611 31.823 -0.008 0.000 0.659 432 V HN 0.518 nan 8.190 nan 0.000 0.455 433 V N -0.562 119.349 119.914 -0.006 0.000 2.261 433 V HA -0.228 3.894 4.120 0.003 0.000 0.246 433 V C 2.352 178.443 176.094 -0.004 0.000 1.047 433 V CA 2.041 64.339 62.300 -0.004 0.000 1.015 433 V CB -0.499 31.323 31.823 -0.003 0.000 0.642 433 V HN 0.437 nan 8.190 nan 0.000 0.446 434 V N -0.034 119.878 119.914 -0.003 0.000 2.324 434 V HA -0.321 3.800 4.120 0.003 0.000 0.250 434 V C 2.320 178.411 176.094 -0.004 0.000 1.060 434 V CA 2.157 64.455 62.300 -0.003 0.000 1.042 434 V CB -0.773 31.049 31.823 -0.002 0.000 0.650 434 V HN 0.434 nan 8.190 nan 0.000 0.450 435 L N -0.695 120.523 121.223 -0.007 0.000 1.994 435 L HA -0.246 4.096 4.340 0.003 0.000 0.208 435 L C 2.766 179.632 176.870 -0.007 0.000 1.071 435 L CA 1.861 56.695 54.840 -0.009 0.000 0.745 435 L CB -0.671 41.380 42.059 -0.013 0.000 0.892 435 L HN 0.315 nan 8.230 nan 0.000 0.431 436 Q N -0.228 119.568 119.800 -0.006 0.000 2.181 436 Q HA -0.260 4.081 4.340 0.003 0.000 0.205 436 Q C 2.097 178.095 176.000 -0.003 0.000 0.980 436 Q CA 1.681 57.482 55.803 -0.004 0.000 0.862 436 Q CB -0.074 28.661 28.738 -0.004 0.000 0.905 436 Q HN 0.508 nan 8.270 nan 0.000 0.429 437 E N 0.518 120.717 120.200 -0.003 0.000 2.031 437 E HA -0.240 4.112 4.350 0.003 0.000 0.193 437 E C 1.900 178.500 176.600 -0.002 0.000 0.994 437 E CA 1.162 57.561 56.400 -0.002 0.000 0.800 437 E CB -0.014 29.685 29.700 -0.001 0.000 0.752 437 E HN 0.332 nan 8.360 nan 0.000 0.447 438 E N 1.008 121.206 120.200 -0.002 0.000 2.085 438 E HA -0.299 4.053 4.350 0.003 0.000 0.194 438 E C 2.052 178.651 176.600 -0.002 0.000 0.994 438 E CA 1.524 57.923 56.400 -0.002 0.000 0.801 438 E CB 0.016 29.714 29.700 -0.004 0.000 0.743 438 E HN 0.234 nan 8.360 nan 0.000 0.453 439 E N -0.048 120.150 120.200 -0.003 0.000 2.033 439 E HA -0.280 4.071 4.350 0.003 0.000 0.199 439 E C 1.989 178.589 176.600 -0.000 0.000 1.011 439 E CA 1.449 57.848 56.400 -0.001 0.000 0.815 439 E CB -0.295 29.404 29.700 -0.001 0.000 0.755 439 E HN 0.356 nan 8.360 nan 0.000 0.451 440 A N 1.103 123.922 122.820 -0.001 0.000 1.908 440 A HA -0.278 4.043 4.320 0.003 0.000 0.218 440 A C 2.134 179.718 177.584 -0.001 0.000 1.181 440 A CA 1.857 53.894 52.037 -0.001 0.000 0.627 440 A CB -0.764 18.235 19.000 -0.001 0.000 0.818 440 A HN 0.524 nan 8.150 nan 0.000 0.445 441 E N -0.172 120.027 120.200 -0.001 0.000 2.085 441 E HA -0.205 4.147 4.350 0.003 0.000 0.194 441 E C 1.977 178.577 176.600 -0.001 0.000 0.994 441 E CA 1.372 57.771 56.400 -0.000 0.000 0.801 441 E CB -0.217 29.483 29.700 0.000 0.000 0.743 441 E HN 0.664 nan 8.360 nan 0.000 0.453 442 L N -0.099 121.123 121.223 -0.002 0.000 2.017 442 L HA -0.162 4.180 4.340 0.003 0.000 0.208 442 L C 2.901 179.769 176.870 -0.004 0.000 1.073 442 L CA 1.238 56.076 54.840 -0.003 0.000 0.745 442 L CB -0.392 41.665 42.059 -0.003 0.000 0.894 442 L HN 0.075 nan 8.230 nan 0.000 0.432 443 R N 0.122 120.621 120.500 -0.002 0.000 2.127 443 R HA -0.194 4.147 4.340 0.003 0.000 0.238 443 R C 2.517 178.815 176.300 -0.003 0.000 1.134 443 R CA 1.774 57.873 56.100 -0.002 0.000 0.975 443 R CB -0.231 30.069 30.300 0.000 0.000 0.865 443 R HN 0.487 nan 8.270 nan 0.000 0.447 444 E N 0.894 121.092 120.200 -0.003 0.000 2.107 444 E HA -0.162 4.190 4.350 0.003 0.000 0.191 444 E C 1.742 178.340 176.600 -0.003 0.000 0.982 444 E CA 1.306 57.704 56.400 -0.003 0.000 0.809 444 E CB -0.314 29.385 29.700 -0.001 0.000 0.756 444 E HN 0.428 nan 8.360 nan 0.000 0.459 445 K N -0.402 119.996 120.400 -0.003 0.000 2.032 445 K HA -0.038 4.283 4.320 0.003 0.000 0.209 445 K C 2.293 178.889 176.600 -0.007 0.000 1.048 445 K CA 1.500 57.785 56.287 -0.004 0.000 0.927 445 K CB -0.372 32.126 32.500 -0.004 0.000 0.712 445 K HN 0.402 nan 8.250 nan 0.000 0.441 446 I N 0.792 121.356 120.570 -0.009 0.000 2.127 446 I HA -0.316 3.855 4.170 0.003 0.000 0.241 446 I C 2.506 178.617 176.117 -0.011 0.000 1.075 446 I CA 1.268 62.560 61.300 -0.013 0.000 1.334 446 I CB -0.451 37.541 38.000 -0.013 0.000 1.040 446 I HN 0.183 nan 8.210 nan 0.000 0.405 447 A N 0.714 123.528 122.820 -0.009 0.000 1.892 447 A HA -0.301 4.020 4.320 0.003 0.000 0.218 447 A C 2.441 180.020 177.584 -0.009 0.000 1.188 447 A CA 2.241 54.273 52.037 -0.008 0.000 0.631 447 A CB -0.783 18.214 19.000 -0.006 0.000 0.822 447 A HN 0.511 nan 8.150 nan 0.000 0.447 448 M N -0.366 119.230 119.600 -0.007 0.000 2.117 448 M HA -0.115 4.366 4.480 0.003 0.000 0.262 448 M C 1.970 178.263 176.300 -0.010 0.000 1.065 448 M CA 1.809 57.104 55.300 -0.007 0.000 1.114 448 M CB -0.517 32.080 32.600 -0.005 0.000 1.361 448 M HN 0.438 nan 8.290 nan 0.000 0.408 449 L N 0.537 121.754 121.223 -0.010 0.000 2.017 449 L HA -0.155 4.187 4.340 0.003 0.000 0.208 449 L C 2.851 179.711 176.870 -0.017 0.000 1.073 449 L CA 1.298 56.131 54.840 -0.013 0.000 0.745 449 L CB -1.190 40.863 42.059 -0.011 0.000 0.894 449 L HN 0.396 nan 8.230 nan 0.000 0.432 450 A N 0.083 122.893 122.820 -0.016 0.000 1.978 450 A HA -0.200 4.122 4.320 0.003 0.000 0.220 450 A C 2.511 180.085 177.584 -0.017 0.000 1.170 450 A CA 1.854 53.881 52.037 -0.017 0.000 0.636 450 A CB -0.617 18.374 19.000 -0.015 0.000 0.810 450 A HN 0.439 nan 8.150 nan 0.000 0.448 451 A N -0.059 122.752 122.820 -0.015 0.000 1.873 451 A HA -0.028 4.293 4.320 0.003 0.000 0.215 451 A C 2.093 179.665 177.584 -0.021 0.000 1.186 451 A CA 1.412 53.440 52.037 -0.015 0.000 0.616 451 A CB -0.577 18.417 19.000 -0.011 0.000 0.823 451 A HN 0.471 nan 8.150 nan 0.000 0.442 452 I N -0.425 120.129 120.570 -0.025 0.000 2.264 452 I HA -0.265 3.907 4.170 0.003 0.000 0.248 452 I C 2.305 178.391 176.117 -0.051 0.000 1.111 452 I CA 1.258 62.535 61.300 -0.039 0.000 1.382 452 I CB -0.261 37.715 38.000 -0.040 0.000 1.060 452 I HN 0.313 nan 8.210 nan 0.000 0.418 453 I N 0.315 120.860 120.570 -0.041 0.000 2.202 453 I HA -0.174 3.998 4.170 0.003 0.000 0.242 453 I C 2.211 178.304 176.117 -0.040 0.000 1.091 453 I CA 1.667 62.941 61.300 -0.044 0.000 1.368 453 I CB -0.469 37.511 38.000 -0.033 0.000 1.058 453 I HN 0.228 nan 8.210 nan 0.000 0.410 454 G N -0.320 108.463 108.800 -0.028 0.000 3.284 454 G HA2 0.182 4.143 3.960 0.003 0.000 0.236 454 G HA3 0.182 4.143 3.960 0.003 0.000 0.236 454 G C 0.036 174.928 174.900 -0.013 0.000 1.158 454 G CA 0.573 45.661 45.100 -0.020 0.000 0.774 454 G HN 0.456 nan 8.290 nan 0.000 0.545 455 D N 0.309 120.700 120.400 -0.016 0.000 2.405 455 D HA 0.464 5.106 4.640 0.003 0.000 0.264 455 D C 0.806 177.110 176.300 0.008 0.000 1.240 455 D CA -0.472 53.527 54.000 -0.002 0.000 0.893 455 D CB 0.230 41.030 40.800 -0.001 0.000 1.198 455 D HN 0.014 nan 8.370 nan 0.000 0.514 456 E N 0.228 120.445 120.200 0.028 0.000 2.172 456 E HA -0.311 4.040 4.350 0.003 0.000 0.213 456 E C 2.677 179.399 176.600 0.203 0.000 1.051 456 E CA 3.150 59.604 56.400 0.090 0.000 0.860 456 E CB -0.084 29.724 29.700 0.179 0.000 0.755 456 E HN 0.659 nan 8.360 nan 0.000 0.462 457 R N -0.416 120.169 120.500 0.141 0.000 2.070 457 R HA -0.155 4.186 4.340 0.003 0.000 0.232 457 R C 2.613 178.966 176.300 0.088 0.000 1.138 457 R CA 2.558 58.732 56.100 0.123 0.000 0.936 457 R CB -2.348 27.979 30.300 0.044 0.000 0.839 457 R HN 0.572 nan 8.270 nan 0.000 0.429 458 T N -1.323 113.253 114.554 0.036 0.000 2.759 458 T HA -0.224 4.127 4.350 0.003 0.000 0.269 458 T C 2.064 176.761 174.700 -0.004 0.000 1.042 458 T CA 1.856 63.963 62.100 0.012 0.000 1.140 458 T CB -0.337 68.529 68.868 -0.002 0.000 0.864 458 T HN 0.354 nan 8.240 nan 0.000 0.455 459 M N 0.654 120.231 119.600 -0.038 0.000 2.082 459 M HA -0.131 4.351 4.480 0.003 0.000 0.258 459 M C 2.080 178.303 176.300 -0.129 0.000 1.071 459 M CA 1.882 57.106 55.300 -0.128 0.000 1.103 459 M CB -1.019 31.440 32.600 -0.235 0.000 1.307 459 M HN 0.348 nan 8.290 nan 0.000 0.409 460 Y N 1.150 121.420 120.300 -0.050 0.000 2.256 460 Y HA -0.224 4.330 4.550 0.007 0.000 0.288 460 Y C 2.307 178.176 175.900 -0.053 0.000 1.155 460 Y CA 1.710 59.776 58.100 -0.057 0.000 1.203 460 Y CB -0.944 37.476 38.460 -0.066 0.000 0.980 460 Y HN 0.442 nan 8.280 nan 0.000 0.530 461 N N 0.038 118.797 118.700 0.099 0.000 2.120 461 N HA -0.181 4.561 4.740 0.003 0.000 0.188 461 N C 2.015 177.538 175.510 0.021 0.000 1.024 461 N CA 1.009 54.083 53.050 0.041 0.000 0.852 461 N CB -0.701 37.799 38.487 0.021 0.000 1.003 461 N HN 0.354 nan 8.380 nan 0.000 0.424 462 L N 0.696 121.922 121.223 0.004 0.000 2.012 462 L HA -0.132 4.209 4.340 0.003 0.000 0.210 462 L C 2.364 179.233 176.870 -0.002 0.000 1.073 462 L CA 1.056 55.892 54.840 -0.007 0.000 0.748 462 L CB -0.177 41.865 42.059 -0.028 0.000 0.891 462 L HN 0.173 nan 8.230 nan 0.000 0.431 463 M N -0.282 119.310 119.600 -0.013 0.000 2.089 463 M HA -0.334 4.147 4.480 0.003 0.000 0.257 463 M C 2.690 179.011 176.300 0.036 0.000 1.071 463 M CA 2.770 58.069 55.300 -0.001 0.000 1.096 463 M CB -0.606 31.995 32.600 0.003 0.000 1.330 463 M HN 0.315 nan 8.290 nan 0.000 0.403 464 K N 0.686 121.110 120.400 0.040 0.000 2.002 464 K HA -0.144 4.178 4.320 0.003 0.000 0.209 464 K C 2.154 178.772 176.600 0.030 0.000 1.048 464 K CA 2.426 58.733 56.287 0.033 0.000 0.930 464 K CB -1.655 30.854 32.500 0.015 0.000 0.714 464 K HN 0.523 nan 8.250 nan 0.000 0.438 465 K N 1.462 121.876 120.400 0.024 0.000 2.020 465 K HA -0.229 4.092 4.320 0.003 0.000 0.212 465 K C 2.233 178.854 176.600 0.036 0.000 1.050 465 K CA 2.094 58.395 56.287 0.023 0.000 0.929 465 K CB -0.967 31.544 32.500 0.018 0.000 0.714 465 K HN 0.786 nan 8.250 nan 0.000 0.443 466 E N 0.086 120.313 120.200 0.045 0.000 2.058 466 E HA -0.127 4.224 4.350 0.003 0.000 0.194 466 E C 2.254 178.906 176.600 0.087 0.000 0.997 466 E CA 1.308 57.750 56.400 0.070 0.000 0.801 466 E CB -0.285 29.458 29.700 0.072 0.000 0.746 466 E HN 0.478 nan 8.360 nan 0.000 0.450 467 L N 0.493 121.767 121.223 0.085 0.000 2.042 467 L HA -0.229 4.112 4.340 0.003 0.000 0.210 467 L C 2.598 179.505 176.870 0.062 0.000 1.076 467 L CA 1.340 56.240 54.840 0.099 0.000 0.749 467 L CB -0.303 41.820 42.059 0.106 0.000 0.893 467 L HN 0.075 nan 8.230 nan 0.000 0.432 468 R N -0.298 120.226 120.500 0.040 0.000 2.092 468 R HA -0.150 4.191 4.340 0.003 0.000 0.231 468 R C 2.549 178.853 176.300 0.007 0.000 1.119 468 R CA 1.414 57.525 56.100 0.019 0.000 0.970 468 R CB -0.578 29.731 30.300 0.014 0.000 0.864 468 R HN 0.484 nan 8.270 nan 0.000 0.440 469 E N 0.946 121.156 120.200 0.017 0.000 2.058 469 E HA -0.131 4.221 4.350 0.003 0.000 0.194 469 E C 2.078 178.655 176.600 -0.038 0.000 0.997 469 E CA 1.713 58.114 56.400 0.001 0.000 0.801 469 E CB -0.906 28.815 29.700 0.035 0.000 0.746 469 E HN 0.153 nan 8.360 nan 0.000 0.450 470 V N 1.237 121.147 119.914 -0.008 0.000 2.392 470 V HA -0.280 3.841 4.120 0.003 0.000 0.249 470 V C 2.579 178.647 176.094 -0.043 0.000 1.059 470 V CA 2.243 64.513 62.300 -0.050 0.000 1.051 470 V CB -0.372 31.458 31.823 0.011 0.000 0.658 470 V HN 0.546 nan 8.190 nan 0.000 0.455 471 K N 0.762 121.147 120.400 -0.025 0.000 1.991 471 K HA -0.259 4.063 4.320 0.003 0.000 0.212 471 K C 2.484 179.044 176.600 -0.066 0.000 1.049 471 K CA 2.341 58.610 56.287 -0.030 0.000 0.932 471 K CB -0.323 32.170 32.500 -0.010 0.000 0.717 471 K HN 0.461 nan 8.250 nan 0.000 0.441 472 K N 1.876 122.229 120.400 -0.078 0.000 2.020 472 K HA -0.237 4.085 4.320 0.003 0.000 0.212 472 K C 2.035 178.525 176.600 -0.184 0.000 1.050 472 K CA 2.278 58.504 56.287 -0.101 0.000 0.929 472 K CB -0.733 31.718 32.500 -0.081 0.000 0.714 472 K HN 0.406 nan 8.250 nan 0.000 0.443 473 K N -1.351 118.870 120.400 -0.299 0.000 2.026 473 K HA -0.059 4.263 4.320 0.003 0.000 0.208 473 K C 1.516 177.682 176.600 -0.723 0.000 1.048 473 K CA 1.981 57.919 56.287 -0.582 0.000 0.929 473 K CB -0.159 31.812 32.500 -0.880 0.000 0.713 473 K HN 0.410 nan 8.250 nan 0.000 0.439 474 F N 0.487 120.297 119.950 -0.234 0.000 2.678 474 F HA 0.388 4.916 4.527 0.002 0.000 0.305 474 F C 0.567 176.254 175.800 -0.188 0.000 1.090 474 F CA -0.456 57.395 58.000 -0.248 0.000 1.272 474 F CB 0.043 38.812 39.000 -0.386 0.000 1.060 474 F HN -0.055 nan 8.300 nan 0.000 0.576 475 A N 1.066 123.869 122.820 -0.028 0.000 2.531 475 A HA 0.427 4.748 4.320 0.003 0.000 0.236 475 A C 0.613 178.184 177.584 -0.022 0.000 1.062 475 A CA 0.684 52.705 52.037 -0.027 0.000 0.760 475 A CB -0.366 18.615 19.000 -0.032 0.000 0.995 475 A HN 0.311 nan 8.150 nan 0.000 0.501 476 T N 0.563 115.107 114.554 -0.018 0.000 2.903 476 T HA 0.722 5.073 4.350 0.003 0.000 0.299 476 T C -3.088 171.606 174.700 -0.010 0.000 1.093 476 T CA -1.607 60.486 62.100 -0.012 0.000 1.002 476 T CB 1.406 70.270 68.868 -0.007 0.000 1.127 476 T HN 0.402 nan 8.240 nan 0.000 0.488 477 P HA 0.376 nan 4.420 nan 0.000 0.272 477 P C -0.008 177.288 177.300 -0.006 0.000 1.230 477 P CA -0.742 62.356 63.100 -0.004 0.000 0.788 477 P CB 0.489 32.190 31.700 0.001 0.000 0.949 478 R N 0.695 121.190 120.500 -0.008 0.000 2.784 478 R HA 0.141 4.482 4.340 0.003 0.000 0.266 478 R C 0.915 177.213 176.300 -0.005 0.000 1.044 478 R CA 0.106 56.197 56.100 -0.015 0.000 1.151 478 R CB 0.033 30.323 30.300 -0.017 0.000 1.037 478 R HN 0.495 nan 8.270 nan 0.000 0.478 479 L N -0.087 121.133 121.223 -0.005 0.000 2.624 479 L HA 0.136 4.478 4.340 0.003 0.000 0.222 479 L C 0.174 177.060 176.870 0.027 0.000 1.046 479 L CA 0.292 55.143 54.840 0.018 0.000 0.872 479 L CB 0.616 42.694 42.059 0.032 0.000 1.190 479 L HN 0.496 nan 8.230 nan 0.000 0.487 480 S N 0.289 115.999 115.700 0.016 0.000 2.584 480 S HA 0.374 4.846 4.470 0.003 0.000 0.273 480 S C 0.033 174.639 174.600 0.010 0.000 1.311 480 S CA -0.579 57.642 58.200 0.036 0.000 1.034 480 S CB 1.290 64.511 63.200 0.035 0.000 0.939 480 S HN 0.306 nan 8.310 nan 0.000 0.513 481 S N 2.074 117.785 115.700 0.019 0.000 2.578 481 S HA 0.734 5.205 4.470 0.003 0.000 0.301 481 S C -0.812 173.788 174.600 0.001 0.000 1.091 481 S CA -1.027 57.176 58.200 0.005 0.000 1.032 481 S CB 0.536 63.740 63.200 0.007 0.000 1.064 481 S HN 0.536 nan 8.310 nan 0.000 0.508 482 L N 1.332 122.549 121.223 -0.010 0.000 2.333 482 L HA 0.851 5.193 4.340 0.003 0.000 0.280 482 L C 0.437 177.296 176.870 -0.019 0.000 1.004 482 L CA -0.441 54.390 54.840 -0.015 0.000 0.820 482 L CB 1.160 43.205 42.059 -0.023 0.000 1.247 482 L HN 1.019 nan 8.230 nan 0.000 0.416 483 E N 0.000 120.187 120.200 -0.022 0.000 2.725 483 E HA 0.000 4.352 4.350 0.003 0.000 0.291 483 E CA 0.000 56.384 56.400 -0.027 0.000 0.976 483 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 483 E HN 0.000 nan 8.360 nan 0.000 0.440