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 1i88_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVSVSEIRKA QRAEGPATIL AIGTANPANC VEQSTYPDFY FKITNSEHKT DATA SEQUENCE ELKEKFQRMC DKSMIKRRYM YLTEEILKEN PNVCEYMAPS LDARQDMVVV DATA SEQUENCE EVPRLGKEAA VKAIKEWGQP KSKITHLIVC TTSGVDMPGA DYQLTKLLGL DATA SEQUENCE RPYVKRYMMY QQGXFAGGTV LRLAKDLAEN NKGARVLVVC SEVTAVTFRG DATA SEQUENCE PSDTHLDSLV GQALFGDGAA ALIVGSDPVP EIEKPIFEMV WTAQTIAPDS DATA SEQUENCE EGAIDVHLRE AGLTFHLLKD VPGIVSKNIT KALVEAFEPL GISDYNSIFW DATA SEQUENCE IAHPGGPAIL DQVEQKLALK PEKMNATREV LSEYGNMSSA CVLFILDEMR DATA SEQUENCE KKSTQNGLKT TGEGLEWGVL FGFGPGLTIE TVVLRSVAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 V N 2.633 122.547 119.914 0.001 0.000 2.530 2 V HA 0.273 4.393 4.120 -0.000 0.000 0.282 2 V C 0.440 176.535 176.094 0.003 0.000 1.048 2 V CA 0.001 62.302 62.300 0.002 0.000 0.997 2 V CB 1.169 32.992 31.823 0.002 0.000 0.987 2 V HN 0.472 nan 8.190 nan 0.000 0.477 3 S N 3.947 119.648 115.700 0.003 0.000 2.411 3 S HA 0.249 4.719 4.470 -0.000 0.000 0.294 3 S C 0.821 175.424 174.600 0.004 0.000 1.115 3 S CA -0.674 57.528 58.200 0.004 0.000 1.071 3 S CB 1.177 64.379 63.200 0.004 0.000 0.967 3 S HN 0.470 nan 8.310 nan 0.000 0.488 4 V N 5.354 125.271 119.914 0.005 0.000 2.453 4 V HA -0.114 4.006 4.120 -0.000 0.000 0.247 4 V C 2.639 178.737 176.094 0.007 0.000 1.048 4 V CA 2.130 64.433 62.300 0.006 0.000 1.049 4 V CB -0.891 30.935 31.823 0.006 0.000 0.672 4 V HN 0.996 nan 8.190 nan 0.000 0.457 5 S N -0.028 115.675 115.700 0.006 0.000 2.382 5 S HA -0.254 4.216 4.470 -0.000 0.000 0.228 5 S C 1.787 176.391 174.600 0.007 0.000 1.027 5 S CA 1.640 59.844 58.200 0.006 0.000 0.991 5 S CB -0.466 62.737 63.200 0.006 0.000 0.823 5 S HN 0.703 nan 8.310 nan 0.000 0.469 6 E N 1.159 121.363 120.200 0.006 0.000 2.051 6 E HA -0.060 4.290 4.350 -0.000 0.000 0.192 6 E C 2.059 178.664 176.600 0.008 0.000 0.991 6 E CA 1.471 57.875 56.400 0.006 0.000 0.799 6 E CB -0.394 29.309 29.700 0.005 0.000 0.748 6 E HN 0.578 nan 8.360 nan 0.000 0.449 7 I N 0.610 121.185 120.570 0.008 0.000 2.179 7 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 7 I C 2.647 178.771 176.117 0.011 0.000 1.088 7 I CA 1.000 62.305 61.300 0.009 0.000 1.357 7 I CB -0.148 37.857 38.000 0.008 0.000 1.051 7 I HN 0.000 nan 8.210 nan 0.000 0.409 8 R N 1.599 122.106 120.500 0.011 0.000 2.073 8 R HA -0.231 4.109 4.340 -0.000 0.000 0.234 8 R C 2.182 178.489 176.300 0.012 0.000 1.134 8 R CA 1.789 57.896 56.100 0.012 0.000 0.952 8 R CB -0.340 29.966 30.300 0.010 0.000 0.850 8 R HN 0.076 nan 8.270 nan 0.000 0.433 9 K N 0.007 120.413 120.400 0.010 0.000 2.057 9 K HA 0.003 4.323 4.320 -0.000 0.000 0.207 9 K C 1.698 178.305 176.600 0.012 0.000 1.049 9 K CA 1.871 58.164 56.287 0.010 0.000 0.931 9 K CB -0.550 31.955 32.500 0.009 0.000 0.714 9 K HN 0.240 nan 8.250 nan 0.000 0.440 10 A N 0.155 122.982 122.820 0.012 0.000 2.066 10 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 10 A C 2.084 179.679 177.584 0.018 0.000 1.157 10 A CA 1.343 53.388 52.037 0.014 0.000 0.670 10 A CB -0.414 18.593 19.000 0.012 0.000 0.804 10 A HN 0.556 nan 8.150 nan 0.000 0.453 11 Q N -0.055 119.757 119.800 0.019 0.000 2.269 11 Q HA -0.046 4.294 4.340 -0.000 0.000 0.201 11 Q C 1.017 177.033 176.000 0.027 0.000 0.946 11 Q CA 0.142 55.960 55.803 0.025 0.000 0.877 11 Q CB 0.067 28.821 28.738 0.026 0.000 0.963 11 Q HN 0.798 nan 8.270 nan 0.000 0.472 12 R N -0.567 119.945 120.500 0.020 0.000 2.549 12 R HA 0.651 4.991 4.340 -0.000 0.000 0.267 12 R C -0.605 175.703 176.300 0.013 0.000 1.045 12 R CA -0.125 55.984 56.100 0.015 0.000 1.115 12 R CB 0.858 31.163 30.300 0.009 0.000 1.121 12 R HN -0.044 nan 8.270 nan 0.000 0.543 13 A N 0.613 123.437 122.820 0.007 0.000 2.246 13 A HA 0.183 4.503 4.320 -0.000 0.000 0.291 13 A C 0.486 178.074 177.584 0.006 0.000 1.103 13 A CA -0.320 51.721 52.037 0.007 0.000 0.844 13 A CB 0.930 19.930 19.000 -0.001 0.000 1.136 13 A HN 0.954 nan 8.150 nan 0.000 0.500 14 E N -0.792 119.413 120.200 0.009 0.000 2.228 14 E HA 0.250 4.600 4.350 -0.000 0.000 0.197 14 E C 1.010 177.617 176.600 0.011 0.000 0.909 14 E CA 0.949 57.355 56.400 0.010 0.000 0.911 14 E CB -0.079 29.628 29.700 0.013 0.000 0.887 14 E HN 0.815 nan 8.360 nan 0.000 0.481 15 G N 0.905 109.711 108.800 0.011 0.000 2.535 15 G HA2 0.444 4.404 3.960 -0.000 0.000 0.303 15 G HA3 0.444 4.404 3.960 -0.000 0.000 0.303 15 G C -2.398 172.508 174.900 0.010 0.000 1.237 15 G CA -1.249 43.859 45.100 0.013 0.000 0.986 15 G HN 0.092 nan 8.290 nan 0.000 0.494 16 P HA 0.296 nan 4.420 nan 0.000 0.271 16 P C -0.135 177.166 177.300 0.003 0.000 1.216 16 P CA -0.054 63.056 63.100 0.017 0.000 0.776 16 P CB 0.955 32.676 31.700 0.034 0.000 0.881 17 A N 3.269 126.083 122.820 -0.010 0.000 2.520 17 A HA 0.354 4.674 4.320 -0.000 0.000 0.245 17 A C 0.326 177.904 177.584 -0.010 0.000 1.072 17 A CA 0.582 52.602 52.037 -0.028 0.000 0.761 17 A CB -0.683 18.286 19.000 -0.053 0.000 1.004 17 A HN 0.531 nan 8.150 nan 0.000 0.499 18 T N 3.264 117.809 114.554 -0.016 0.000 2.848 18 T HA 0.471 4.821 4.350 -0.000 0.000 0.285 18 T C -0.046 174.645 174.700 -0.014 0.000 0.995 18 T CA -0.188 61.912 62.100 0.001 0.000 0.970 18 T CB 0.951 69.819 68.868 -0.000 0.000 0.976 18 T HN 0.464 nan 8.240 nan 0.000 0.441 19 I N 3.740 124.325 120.570 0.024 0.000 2.452 19 I HA 0.159 4.329 4.170 -0.000 0.000 0.287 19 I C 0.827 176.935 176.117 -0.015 0.000 1.079 19 I CA -0.015 61.291 61.300 0.010 0.000 1.387 19 I CB 0.651 38.714 38.000 0.104 0.000 1.404 19 I HN 0.573 nan 8.210 nan 0.000 0.522 20 L N 6.560 127.745 121.223 -0.064 0.000 2.638 20 L HA 0.499 4.839 4.340 -0.000 0.000 0.232 20 L C 0.555 177.422 176.870 -0.005 0.000 1.099 20 L CA 0.027 54.850 54.840 -0.029 0.000 0.883 20 L CB 0.184 42.218 42.059 -0.042 0.000 1.136 20 L HN 0.730 nan 8.230 nan 0.000 0.492 21 A N 0.621 123.410 122.820 -0.051 0.000 2.594 21 A HA 0.737 5.057 4.320 -0.000 0.000 0.296 21 A C -1.461 176.093 177.584 -0.049 0.000 1.056 21 A CA -0.339 51.686 52.037 -0.021 0.000 0.693 21 A CB 1.204 20.219 19.000 0.025 0.000 1.278 21 A HN 0.031 nan 8.150 nan 0.000 0.408 22 I N 1.040 121.586 120.570 -0.041 0.000 2.569 22 I HA 0.668 4.838 4.170 -0.000 0.000 0.290 22 I C 0.351 176.410 176.117 -0.096 0.000 1.088 22 I CA -0.571 60.687 61.300 -0.070 0.000 1.047 22 I CB 2.650 40.618 38.000 -0.055 0.000 1.237 22 I HN 0.885 nan 8.210 nan 0.000 0.421 23 G N 2.683 111.403 108.800 -0.134 0.000 2.638 23 G HA2 0.756 4.716 3.960 -0.000 0.000 0.302 23 G HA3 0.756 4.716 3.960 -0.000 0.000 0.302 23 G C -0.928 173.820 174.900 -0.254 0.000 1.365 23 G CA -0.497 44.511 45.100 -0.153 0.000 0.987 23 G HN 0.590 nan 8.290 nan 0.000 0.495 24 T N -1.898 112.463 114.554 -0.322 0.000 2.901 24 T HA 0.910 5.260 4.350 -0.000 0.000 0.293 24 T C -0.368 174.185 174.700 -0.244 0.000 1.084 24 T CA -0.373 61.430 62.100 -0.496 0.000 1.008 24 T CB 2.154 70.309 68.868 -1.189 0.000 1.170 24 T HN 1.996 nan 8.240 nan 0.000 0.509 25 A N 1.319 124.065 122.820 -0.122 0.000 2.604 25 A HA 0.833 5.153 4.320 -0.000 0.000 0.295 25 A C -1.541 176.092 177.584 0.082 0.000 1.067 25 A CA -1.104 50.924 52.037 -0.014 0.000 0.683 25 A CB 1.312 20.306 19.000 -0.011 0.000 1.281 25 A HN 0.942 nan 8.150 nan 0.000 0.407 26 N N 0.222 118.936 118.700 0.023 0.000 2.416 26 N HA 0.717 5.457 4.740 -0.000 0.000 0.276 26 N C -3.170 172.369 175.510 0.048 0.000 1.261 26 N CA -1.252 51.817 53.050 0.032 0.000 0.790 26 N CB 1.774 40.196 38.487 -0.107 0.000 1.554 26 N HN 0.391 nan 8.380 nan 0.000 0.481 27 P HA 0.100 nan 4.420 nan 0.000 0.270 27 P C -0.049 177.360 177.300 0.180 0.000 1.223 27 P CA -0.199 63.001 63.100 0.167 0.000 0.785 27 P CB 0.553 32.384 31.700 0.220 0.000 0.923 28 A N 1.986 124.890 122.820 0.141 0.000 2.015 28 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 28 A C 1.170 178.866 177.584 0.187 0.000 1.163 28 A CA 0.919 53.042 52.037 0.144 0.000 0.646 28 A CB -1.083 17.969 19.000 0.086 0.000 0.806 28 A HN 0.638 nan 8.150 nan 0.000 0.448 29 N N 0.221 119.008 118.700 0.146 0.000 2.406 29 N HA 0.114 4.854 4.740 -0.000 0.000 0.265 29 N C -0.688 174.855 175.510 0.056 0.000 1.203 29 N CA -0.074 53.021 53.050 0.074 0.000 0.945 29 N CB -0.025 38.468 38.487 0.011 0.000 1.165 29 N HN 0.274 nan 8.380 nan 0.000 0.485 30 C N 4.885 124.175 119.300 -0.017 0.000 2.347 30 C HA 0.542 5.002 4.460 -0.000 0.000 0.353 30 C C -0.292 174.541 174.990 -0.262 0.000 1.273 30 C CA -0.573 58.283 59.018 -0.271 0.000 1.861 30 C CB -0.890 26.727 27.740 -0.204 0.000 2.420 30 C HN 0.492 nan 8.230 nan 0.000 0.542 31 V N 7.828 127.538 119.914 -0.341 0.000 2.313 31 V HA 0.322 4.442 4.120 -0.000 0.000 0.278 31 V C 0.122 176.076 176.094 -0.233 0.000 1.017 31 V CA -0.333 61.812 62.300 -0.258 0.000 0.823 31 V CB 0.969 32.639 31.823 -0.254 0.000 1.010 31 V HN 0.800 nan 8.190 nan 0.000 0.443 32 E N 2.742 122.856 120.200 -0.143 0.000 2.392 32 E HA 0.028 4.378 4.350 -0.000 0.000 0.264 32 E C 0.698 177.274 176.600 -0.040 0.000 1.024 32 E CA 0.074 56.414 56.400 -0.100 0.000 0.903 32 E CB 1.482 31.152 29.700 -0.049 0.000 0.963 32 E HN 0.657 nan 8.360 nan 0.000 0.432 33 Q N 2.091 121.851 119.800 -0.068 0.000 2.187 33 Q HA -0.119 4.221 4.340 -0.000 0.000 0.199 33 Q C 1.816 177.836 176.000 0.034 0.000 0.957 33 Q CA 1.665 57.447 55.803 -0.034 0.000 0.857 33 Q CB -0.046 28.634 28.738 -0.097 0.000 0.929 33 Q HN 0.597 nan 8.270 nan 0.000 0.453 34 S N -0.921 114.786 115.700 0.011 0.000 2.374 34 S HA -0.190 4.280 4.470 -0.000 0.000 0.227 34 S C 1.806 176.446 174.600 0.067 0.000 1.037 34 S CA 1.666 59.879 58.200 0.022 0.000 1.024 34 S CB -1.052 62.153 63.200 0.007 0.000 0.861 34 S HN 0.546 nan 8.310 nan 0.000 0.456 35 T N -3.278 111.339 114.554 0.106 0.000 3.134 35 T HA 0.295 4.645 4.350 -0.000 0.000 0.260 35 T C 1.033 175.890 174.700 0.262 0.000 1.027 35 T CA -0.401 61.789 62.100 0.150 0.000 0.913 35 T CB -0.444 68.498 68.868 0.123 0.000 1.046 35 T HN 0.330 nan 8.240 nan 0.000 0.553 36 Y N 3.246 123.641 120.300 0.158 0.000 2.200 36 Y HA 0.123 4.673 4.550 -0.000 0.000 0.290 36 Y C -1.053 175.155 175.900 0.513 0.000 1.137 36 Y CA 0.764 59.043 58.100 0.299 0.000 1.163 36 Y CB -1.053 37.535 38.460 0.214 0.000 0.988 36 Y HN 0.228 nan 8.280 nan 0.000 0.518 37 P HA -0.161 nan 4.420 nan 0.000 0.216 37 P C 1.189 178.723 177.300 0.390 0.000 1.153 37 P CA 2.295 65.729 63.100 0.556 0.000 0.858 37 P CB 0.047 31.933 31.700 0.311 0.000 0.789 38 D N -1.723 118.824 120.400 0.246 0.000 2.117 38 D HA -0.141 4.499 4.640 -0.000 0.000 0.198 38 D C 1.743 178.154 176.300 0.185 0.000 0.982 38 D CA 0.895 55.006 54.000 0.185 0.000 0.828 38 D CB -0.989 39.895 40.800 0.139 0.000 0.967 38 D HN 0.122 nan 8.370 nan 0.000 0.464 39 F N 0.492 120.487 119.950 0.074 0.000 2.069 39 F HA -0.281 4.246 4.527 -0.000 0.000 0.298 39 F C 2.363 178.154 175.800 -0.015 0.000 1.113 39 F CA 1.323 59.340 58.000 0.029 0.000 1.214 39 F CB -0.527 38.502 39.000 0.048 0.000 0.978 39 F HN -0.046 nan 8.300 nan 0.000 0.474 40 Y N -0.394 119.810 120.300 -0.161 0.000 2.200 40 Y HA -0.209 4.341 4.550 -0.000 0.000 0.290 40 Y C 1.955 177.705 175.900 -0.249 0.000 1.137 40 Y CA 1.780 59.715 58.100 -0.275 0.000 1.163 40 Y CB -0.841 37.335 38.460 -0.473 0.000 0.988 40 Y HN 0.099 nan 8.280 nan 0.000 0.518 41 F N 0.649 120.451 119.950 -0.247 0.000 2.325 41 F HA -0.064 4.463 4.527 -0.000 0.000 0.299 41 F C 2.482 178.128 175.800 -0.257 0.000 1.090 41 F CA 1.680 59.511 58.000 -0.282 0.000 1.392 41 F CB -0.391 38.545 39.000 -0.107 0.000 1.053 41 F HN 0.003 nan 8.300 nan 0.000 0.521 42 K N 0.297 120.634 120.400 -0.105 0.000 2.031 42 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 42 K C 2.090 178.538 176.600 -0.254 0.000 1.049 42 K CA 1.251 57.450 56.287 -0.147 0.000 0.939 42 K CB -0.413 32.011 32.500 -0.127 0.000 0.717 42 K HN 0.167 nan 8.250 nan 0.000 0.438 43 I N 1.783 122.102 120.570 -0.419 0.000 2.614 43 I HA -0.167 4.003 4.170 -0.000 0.000 0.258 43 I C 1.593 177.546 176.117 -0.273 0.000 1.189 43 I CA 1.498 62.569 61.300 -0.381 0.000 1.462 43 I CB -0.129 37.541 38.000 -0.549 0.000 1.092 43 I HN 0.356 nan 8.210 nan 0.000 0.442 44 T N -3.217 111.111 114.554 -0.376 0.000 3.163 44 T HA 0.177 4.527 4.350 -0.000 0.000 0.252 44 T C 0.814 175.356 174.700 -0.264 0.000 1.056 44 T CA 0.091 61.972 62.100 -0.366 0.000 0.947 44 T CB -0.640 67.814 68.868 -0.691 0.000 1.016 44 T HN 0.297 nan 8.240 nan 0.000 0.554 45 N N 0.538 119.127 118.700 -0.185 0.000 2.740 45 N HA -0.147 4.593 4.740 -0.000 0.000 0.248 45 N C 0.161 175.674 175.510 0.006 0.000 1.062 45 N CA 0.932 53.939 53.050 -0.071 0.000 0.704 45 N CB -1.553 36.904 38.487 -0.050 0.000 0.968 45 N HN 0.478 nan 8.380 nan 0.000 0.547 46 S N -1.162 114.490 115.700 -0.079 0.000 2.749 46 S HA 0.116 4.586 4.470 -0.000 0.000 0.246 46 S C 1.273 175.912 174.600 0.065 0.000 1.023 46 S CA -0.408 57.736 58.200 -0.095 0.000 1.012 46 S CB 0.758 63.694 63.200 -0.439 0.000 0.942 46 S HN 0.386 nan 8.310 nan 0.000 0.531 47 E N 2.690 122.985 120.200 0.158 0.000 2.204 47 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 47 E C 1.784 178.450 176.600 0.111 0.000 0.990 47 E CA 1.389 57.885 56.400 0.160 0.000 0.821 47 E CB -0.167 29.601 29.700 0.114 0.000 0.750 47 E HN 0.743 nan 8.360 nan 0.000 0.477 48 H N -0.667 118.439 119.070 0.061 0.000 2.547 48 H HA 0.105 4.661 4.556 -0.000 0.000 0.272 48 H C 0.083 175.443 175.328 0.053 0.000 0.989 48 H CA 0.518 56.590 56.048 0.040 0.000 1.214 48 H CB -0.038 29.737 29.762 0.021 0.000 1.389 48 H HN -0.057 nan 8.280 nan 0.000 0.577 49 K N 2.558 122.690 120.400 -0.446 0.000 2.307 49 K HA 0.090 4.410 4.320 -0.000 0.000 0.240 49 K C 0.429 176.982 176.600 -0.078 0.000 1.214 49 K CA -0.015 56.132 56.287 -0.233 0.000 1.149 49 K CB 0.454 32.857 32.500 -0.163 0.000 1.668 49 K HN 0.230 nan 8.250 nan 0.000 0.314 50 T N 0.749 115.263 114.554 -0.067 0.000 2.652 50 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 50 T C 1.761 176.413 174.700 -0.081 0.000 1.039 50 T CA 1.526 63.583 62.100 -0.072 0.000 1.153 50 T CB 0.022 68.870 68.868 -0.033 0.000 0.863 50 T HN 0.467 nan 8.240 nan 0.000 0.428 51 E N 0.768 120.941 120.200 -0.044 0.000 2.110 51 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 51 E C 1.956 178.542 176.600 -0.023 0.000 0.988 51 E CA 0.573 56.954 56.400 -0.030 0.000 0.804 51 E CB -0.494 29.199 29.700 -0.011 0.000 0.745 51 E HN 0.311 nan 8.360 nan 0.000 0.458 52 L N 0.916 122.140 121.223 0.001 0.000 2.093 52 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 52 L C 2.174 179.048 176.870 0.007 0.000 1.085 52 L CA 1.888 56.778 54.840 0.084 0.000 0.755 52 L CB -0.441 41.729 42.059 0.185 0.000 0.904 52 L HN 0.062 nan 8.230 nan 0.000 0.435 53 K N -0.603 119.576 120.400 -0.369 0.000 2.097 53 K HA -0.175 4.145 4.320 -0.000 0.000 0.205 53 K C 1.903 178.318 176.600 -0.309 0.000 1.050 53 K CA 1.478 57.211 56.287 -0.924 0.000 0.938 53 K CB -0.045 31.833 32.500 -1.036 0.000 0.718 53 K HN 0.467 nan 8.250 nan 0.000 0.442 54 E N 0.522 120.626 120.200 -0.161 0.000 2.051 54 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 54 E C 1.967 178.561 176.600 -0.011 0.000 0.991 54 E CA 1.316 57.673 56.400 -0.070 0.000 0.799 54 E CB 0.061 29.733 29.700 -0.048 0.000 0.748 54 E HN 0.283 nan 8.360 nan 0.000 0.449 55 K N 0.116 120.534 120.400 0.030 0.000 2.057 55 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 55 K C 2.031 178.723 176.600 0.154 0.000 1.049 55 K CA 1.089 57.427 56.287 0.084 0.000 0.931 55 K CB -0.238 32.326 32.500 0.106 0.000 0.714 55 K HN 0.057 nan 8.250 nan 0.000 0.440 56 F N 2.369 122.341 119.950 0.036 0.000 2.146 56 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 56 F C 2.592 178.422 175.800 0.050 0.000 1.096 56 F CA 1.500 59.561 58.000 0.101 0.000 1.275 56 F CB -0.339 38.821 39.000 0.266 0.000 1.008 56 F HN -0.021 nan 8.300 nan 0.000 0.480 57 Q N 0.761 120.564 119.800 0.006 0.000 2.096 57 Q HA -0.243 4.097 4.340 -0.000 0.000 0.204 57 Q C 2.451 178.387 176.000 -0.106 0.000 0.982 57 Q CA 2.132 57.885 55.803 -0.083 0.000 0.850 57 Q CB -0.481 28.230 28.738 -0.046 0.000 0.901 57 Q HN 0.438 nan 8.270 nan 0.000 0.422 58 R N -0.878 119.586 120.500 -0.061 0.000 2.075 58 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 58 R C 2.196 178.450 176.300 -0.077 0.000 1.126 58 R CA 1.644 57.713 56.100 -0.052 0.000 0.963 58 R CB -0.163 30.125 30.300 -0.019 0.000 0.858 58 R HN 0.375 nan 8.270 nan 0.000 0.435 59 M N -0.436 119.109 119.600 -0.093 0.000 2.117 59 M HA -0.230 4.250 4.480 -0.000 0.000 0.262 59 M C 2.538 178.719 176.300 -0.199 0.000 1.065 59 M CA 1.494 56.727 55.300 -0.112 0.000 1.114 59 M CB -0.259 32.300 32.600 -0.068 0.000 1.361 59 M HN 0.293 nan 8.290 nan 0.000 0.408 60 C N 0.542 119.639 119.300 -0.338 0.000 2.429 60 C HA -0.137 4.323 4.460 -0.000 0.000 0.277 60 C C 2.253 177.147 174.990 -0.161 0.000 1.262 60 C CA 0.833 59.675 59.018 -0.293 0.000 1.733 60 C CB -1.016 26.511 27.740 -0.356 0.000 2.010 60 C HN 0.537 nan 8.230 nan 0.000 0.483 61 D N 0.755 121.079 120.400 -0.127 0.000 2.144 61 D HA -0.104 4.536 4.640 -0.000 0.000 0.199 61 D C 2.080 178.337 176.300 -0.071 0.000 0.984 61 D CA 1.194 55.145 54.000 -0.082 0.000 0.834 61 D CB -0.344 40.418 40.800 -0.063 0.000 0.955 61 D HN 0.548 nan 8.370 nan 0.000 0.465 62 K N 0.378 120.735 120.400 -0.071 0.000 2.400 62 K HA 0.033 4.353 4.320 -0.000 0.000 0.194 62 K C 2.028 178.591 176.600 -0.062 0.000 1.033 62 K CA 0.365 56.618 56.287 -0.056 0.000 1.021 62 K CB 0.237 32.712 32.500 -0.042 0.000 0.808 62 K HN 0.050 nan 8.250 nan 0.000 0.505 63 S N 1.100 116.751 115.700 -0.083 0.000 2.419 63 S HA -0.164 4.306 4.470 -0.000 0.000 0.235 63 S C 1.198 175.748 174.600 -0.084 0.000 1.019 63 S CA 0.852 58.998 58.200 -0.089 0.000 0.982 63 S CB -0.279 62.849 63.200 -0.119 0.000 0.789 63 S HN 0.274 nan 8.310 nan 0.000 0.490 64 M N -0.692 118.863 119.600 -0.076 0.000 2.818 64 M HA -0.112 4.368 4.480 -0.000 0.000 0.204 64 M C -0.644 175.609 176.300 -0.077 0.000 0.552 64 M CA 0.563 55.823 55.300 -0.067 0.000 0.687 64 M CB -2.679 29.888 32.600 -0.054 0.000 2.512 64 M HN 0.486 nan 8.290 nan 0.000 0.563 65 I N -0.239 120.274 120.570 -0.095 0.000 2.378 65 I HA 0.187 4.357 4.170 -0.000 0.000 0.291 65 I C 1.328 177.378 176.117 -0.112 0.000 0.992 65 I CA -0.404 60.830 61.300 -0.111 0.000 1.154 65 I CB 1.786 39.704 38.000 -0.136 0.000 1.315 65 I HN 0.147 nan 8.210 nan 0.000 0.448 66 K N 5.300 125.631 120.400 -0.116 0.000 2.202 66 K HA 0.169 4.489 4.320 -0.000 0.000 0.201 66 K C 0.194 176.705 176.600 -0.147 0.000 1.051 66 K CA 0.614 56.834 56.287 -0.113 0.000 0.977 66 K CB 0.404 32.844 32.500 -0.100 0.000 0.792 66 K HN 0.590 nan 8.250 nan 0.000 0.469 67 R N -0.272 120.111 120.500 -0.194 0.000 2.712 67 R HA 0.453 4.793 4.340 -0.000 0.000 0.272 67 R C -1.377 174.735 176.300 -0.313 0.000 1.032 67 R CA -0.982 54.953 56.100 -0.275 0.000 0.874 67 R CB 1.429 31.537 30.300 -0.319 0.000 1.256 67 R HN -0.160 nan 8.270 nan 0.000 0.468 68 R N 0.471 120.734 120.500 -0.395 0.000 2.808 68 R HA 0.435 4.775 4.340 -0.000 0.000 0.272 68 R C -1.468 174.546 176.300 -0.477 0.000 0.995 68 R CA -0.905 55.017 56.100 -0.296 0.000 0.917 68 R CB 2.098 32.277 30.300 -0.202 0.000 1.217 68 R HN 0.508 nan 8.270 nan 0.000 0.471 69 Y N 1.344 121.651 120.300 0.011 0.000 2.352 69 Y HA 0.514 5.064 4.550 -0.000 0.000 0.339 69 Y C 0.156 176.086 175.900 0.049 0.000 0.992 69 Y CA -0.540 57.585 58.100 0.041 0.000 1.100 69 Y CB 1.697 40.218 38.460 0.102 0.000 1.192 69 Y HN 0.185 nan 8.280 nan 0.000 0.458 70 M N 2.935 122.622 119.600 0.145 0.000 2.326 70 M HA 0.183 4.663 4.480 -0.000 0.000 0.292 70 M C -0.061 176.332 176.300 0.154 0.000 1.081 70 M CA -0.860 54.526 55.300 0.142 0.000 0.919 70 M CB 2.025 34.676 32.600 0.085 0.000 1.634 70 M HN 0.845 nan 8.290 nan 0.000 0.451 71 Y N 3.352 123.693 120.300 0.069 0.000 2.181 71 Y HA 0.074 4.624 4.550 -0.000 0.000 0.288 71 Y C 0.264 176.180 175.900 0.027 0.000 1.146 71 Y CA 1.328 59.459 58.100 0.051 0.000 1.164 71 Y CB 0.253 38.742 38.460 0.048 0.000 0.982 71 Y HN 0.545 nan 8.280 nan 0.000 0.515 72 L N 2.538 123.791 121.223 0.050 0.000 2.499 72 L HA 0.135 4.475 4.340 -0.000 0.000 0.273 72 L C 0.507 177.319 176.870 -0.096 0.000 1.195 72 L CA 0.409 55.192 54.840 -0.095 0.000 0.882 72 L CB 0.353 42.358 42.059 -0.090 0.000 1.133 72 L HN 0.300 nan 8.230 nan 0.000 0.483 73 T N -2.161 112.326 114.554 -0.113 0.000 2.888 73 T HA 0.218 4.568 4.350 -0.000 0.000 0.288 73 T C 0.652 175.404 174.700 0.086 0.000 1.063 73 T CA -0.820 61.271 62.100 -0.015 0.000 1.010 73 T CB 1.818 70.648 68.868 -0.064 0.000 1.214 73 T HN 0.654 nan 8.240 nan 0.000 0.533 74 E N 0.007 120.334 120.200 0.212 0.000 2.085 74 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 74 E C 1.758 178.384 176.600 0.043 0.000 0.994 74 E CA 1.575 58.087 56.400 0.186 0.000 0.801 74 E CB -0.043 29.803 29.700 0.243 0.000 0.743 74 E HN 0.717 nan 8.360 nan 0.000 0.453 75 E N 0.753 120.965 120.200 0.020 0.000 2.072 75 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 75 E C 1.917 178.499 176.600 -0.031 0.000 0.985 75 E CA 1.334 57.728 56.400 -0.009 0.000 0.801 75 E CB -0.275 29.417 29.700 -0.014 0.000 0.750 75 E HN 0.420 nan 8.360 nan 0.000 0.452 76 I N 0.116 120.652 120.570 -0.057 0.000 2.226 76 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 76 I C 2.263 178.346 176.117 -0.056 0.000 1.100 76 I CA 0.814 62.073 61.300 -0.069 0.000 1.374 76 I CB -0.215 37.705 38.000 -0.134 0.000 1.057 76 I HN 0.139 nan 8.210 nan 0.000 0.413 77 L N 0.374 121.554 121.223 -0.071 0.000 2.093 77 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 77 L C 2.424 179.262 176.870 -0.053 0.000 1.085 77 L CA 1.366 56.156 54.840 -0.085 0.000 0.755 77 L CB -0.497 41.483 42.059 -0.132 0.000 0.904 77 L HN 0.166 nan 8.230 nan 0.000 0.435 78 K N 0.085 120.458 120.400 -0.045 0.000 2.211 78 K HA -0.146 4.174 4.320 -0.000 0.000 0.203 78 K C 1.637 178.222 176.600 -0.025 0.000 1.050 78 K CA 1.037 57.301 56.287 -0.037 0.000 0.945 78 K CB 0.004 32.485 32.500 -0.032 0.000 0.732 78 K HN 0.398 nan 8.250 nan 0.000 0.451 79 E N 0.315 120.503 120.200 -0.021 0.000 2.478 79 E HA 0.017 4.367 4.350 -0.000 0.000 0.194 79 E C -0.064 176.533 176.600 -0.006 0.000 1.045 79 E CA 0.197 56.590 56.400 -0.012 0.000 0.868 79 E CB 0.248 29.944 29.700 -0.008 0.000 0.885 79 E HN 0.205 nan 8.360 nan 0.000 0.505 80 N N 1.159 119.854 118.700 -0.008 0.000 2.765 80 N HA 0.090 4.830 4.740 -0.000 0.000 0.277 80 N C -2.206 173.307 175.510 0.005 0.000 1.750 80 N CA -0.903 52.149 53.050 0.002 0.000 0.827 80 N CB 1.345 39.838 38.487 0.010 0.000 1.200 80 N HN 0.025 nan 8.380 nan 0.000 0.494 81 P HA -0.136 nan 4.420 nan 0.000 0.219 81 P C 0.837 178.142 177.300 0.009 0.000 1.146 81 P CA 1.164 64.262 63.100 -0.002 0.000 0.808 81 P CB 0.502 32.196 31.700 -0.010 0.000 0.779 82 N N -0.461 118.246 118.700 0.011 0.000 2.309 82 N HA -0.060 4.680 4.740 -0.000 0.000 0.182 82 N C 1.566 177.093 175.510 0.028 0.000 1.018 82 N CA 0.467 53.524 53.050 0.012 0.000 0.876 82 N CB -0.092 38.399 38.487 0.006 0.000 0.972 82 N HN 0.002 nan 8.380 nan 0.000 0.434 83 V N 0.320 120.266 119.914 0.054 0.000 2.719 83 V HA -0.152 3.968 4.120 -0.000 0.000 0.252 83 V C 2.024 178.237 176.094 0.197 0.000 1.065 83 V CA 0.996 63.365 62.300 0.116 0.000 1.086 83 V CB -0.174 31.718 31.823 0.115 0.000 0.700 83 V HN 0.461 nan 8.190 nan 0.000 0.467 84 C N -0.644 118.739 119.300 0.139 0.000 2.481 84 C HA 0.084 4.544 4.460 -0.000 0.000 0.275 84 C C 1.273 176.274 174.990 0.018 0.000 1.419 84 C CA -0.493 58.609 59.018 0.141 0.000 1.773 84 C CB -0.918 26.852 27.740 0.049 0.000 1.862 84 C HN 0.532 nan 8.230 nan 0.000 0.530 85 E N -0.371 119.836 120.200 0.011 0.000 2.374 85 E HA 0.022 4.372 4.350 -0.000 0.000 0.260 85 E C 0.374 176.975 176.600 0.001 0.000 1.101 85 E CA -0.240 56.159 56.400 -0.002 0.000 0.907 85 E CB 0.445 30.148 29.700 0.004 0.000 1.014 85 E HN 0.437 nan 8.360 nan 0.000 0.427 86 Y N 2.212 122.460 120.300 -0.087 0.000 2.181 86 Y HA -0.136 4.414 4.550 -0.000 0.000 0.288 86 Y C 0.852 176.706 175.900 -0.077 0.000 1.146 86 Y CA 1.427 59.471 58.100 -0.093 0.000 1.164 86 Y CB 0.326 38.735 38.460 -0.085 0.000 0.982 86 Y HN 0.402 nan 8.280 nan 0.000 0.515 87 M N 0.521 120.036 119.600 -0.142 0.000 2.060 87 M HA 0.574 5.054 4.480 -0.000 0.000 0.231 87 M C -1.548 174.706 176.300 -0.077 0.000 0.936 87 M CA -0.401 54.771 55.300 -0.214 0.000 0.981 87 M CB 1.043 33.533 32.600 -0.184 0.000 2.216 87 M HN 0.165 nan 8.290 nan 0.000 0.399 88 A N 3.692 126.471 122.820 -0.069 0.000 2.435 88 A HA 1.038 5.358 4.320 -0.000 0.000 0.304 88 A C -2.948 174.616 177.584 -0.033 0.000 1.064 88 A CA -1.603 50.414 52.037 -0.033 0.000 0.727 88 A CB 1.117 20.108 19.000 -0.015 0.000 1.284 88 A HN 0.462 nan 8.150 nan 0.000 0.415 89 P HA 0.102 nan 4.420 nan 0.000 0.262 89 P C 0.401 177.694 177.300 -0.012 0.000 1.199 89 P CA 0.813 63.902 63.100 -0.018 0.000 0.763 89 P CB 0.631 32.324 31.700 -0.012 0.000 0.790 90 S N 1.033 116.726 115.700 -0.011 0.000 2.752 90 S HA 0.019 4.489 4.470 -0.000 0.000 0.242 90 S C 0.946 175.546 174.600 -0.000 0.000 0.914 90 S CA -0.347 57.853 58.200 -0.001 0.000 1.427 90 S CB -0.931 62.273 63.200 0.007 0.000 1.244 90 S HN 0.229 nan 8.310 nan 0.000 0.655 91 L N 2.848 124.066 121.223 -0.009 0.000 2.046 91 L HA 0.061 4.401 4.340 -0.000 0.000 0.208 91 L C 1.622 178.486 176.870 -0.010 0.000 1.077 91 L CA 2.224 57.057 54.840 -0.011 0.000 0.747 91 L CB -0.658 41.390 42.059 -0.018 0.000 0.896 91 L HN 0.146 nan 8.230 nan 0.000 0.432 92 D N 0.009 120.405 120.400 -0.008 0.000 2.123 92 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 92 D C 2.209 178.510 176.300 0.002 0.000 0.992 92 D CA 1.596 55.592 54.000 -0.007 0.000 0.833 92 D CB -0.259 40.538 40.800 -0.005 0.000 0.954 92 D HN 0.516 nan 8.370 nan 0.000 0.455 93 A N 0.746 123.571 122.820 0.009 0.000 1.930 93 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 93 A C 2.171 179.771 177.584 0.027 0.000 1.175 93 A CA 1.159 53.209 52.037 0.021 0.000 0.627 93 A CB -0.338 18.677 19.000 0.025 0.000 0.815 93 A HN 0.118 nan 8.150 nan 0.000 0.443 94 R N -0.703 119.810 120.500 0.021 0.000 2.075 94 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 94 R C 2.423 178.720 176.300 -0.006 0.000 1.126 94 R CA 1.338 57.450 56.100 0.020 0.000 0.963 94 R CB -0.305 30.006 30.300 0.019 0.000 0.858 94 R HN 0.521 nan 8.270 nan 0.000 0.435 95 Q N 0.787 120.578 119.800 -0.014 0.000 2.096 95 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 95 Q C 1.523 177.510 176.000 -0.022 0.000 0.982 95 Q CA 1.425 57.211 55.803 -0.028 0.000 0.850 95 Q CB -0.216 28.503 28.738 -0.032 0.000 0.901 95 Q HN 0.354 nan 8.270 nan 0.000 0.422 96 D N 0.102 120.499 120.400 -0.006 0.000 2.182 96 D HA -0.131 4.509 4.640 -0.000 0.000 0.201 96 D C 1.940 178.241 176.300 0.002 0.000 0.986 96 D CA 1.089 55.092 54.000 0.005 0.000 0.847 96 D CB -0.127 40.686 40.800 0.020 0.000 0.942 96 D HN 0.273 nan 8.370 nan 0.000 0.467 97 M N 0.035 119.632 119.600 -0.006 0.000 2.098 97 M HA -0.112 4.368 4.480 -0.000 0.000 0.262 97 M C 2.406 178.568 176.300 -0.230 0.000 1.072 97 M CA 1.063 56.317 55.300 -0.076 0.000 1.133 97 M CB -0.207 32.373 32.600 -0.033 0.000 1.344 97 M HN -0.005 nan 8.290 nan 0.000 0.414 98 V N -3.161 116.650 119.914 -0.171 0.000 2.871 98 V HA -0.033 4.087 4.120 -0.000 0.000 0.256 98 V C 2.005 178.052 176.094 -0.078 0.000 1.082 98 V CA 0.872 63.077 62.300 -0.159 0.000 1.105 98 V CB -0.933 30.831 31.823 -0.099 0.000 0.713 98 V HN 0.277 nan 8.190 nan 0.000 0.473 99 V N 0.282 120.171 119.914 -0.042 0.000 2.594 99 V HA -0.154 3.966 4.120 -0.000 0.000 0.253 99 V C 2.527 178.624 176.094 0.005 0.000 1.069 99 V CA 2.088 64.389 62.300 0.001 0.000 1.082 99 V CB -0.033 31.793 31.823 0.004 0.000 0.680 99 V HN 0.511 nan 8.190 nan 0.000 0.469 100 V N -0.536 119.364 119.914 -0.023 0.000 2.426 100 V HA -0.064 4.056 4.120 -0.000 0.000 0.242 100 V C 2.397 178.469 176.094 -0.036 0.000 1.036 100 V CA 1.545 63.838 62.300 -0.011 0.000 1.044 100 V CB -0.285 31.541 31.823 0.006 0.000 0.688 100 V HN 0.533 nan 8.190 nan 0.000 0.462 101 E N 0.595 120.723 120.200 -0.121 0.000 2.150 101 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 101 E C 1.996 178.552 176.600 -0.073 0.000 0.985 101 E CA 1.265 57.579 56.400 -0.143 0.000 0.814 101 E CB -0.309 29.122 29.700 -0.449 0.000 0.752 101 E HN 0.305 nan 8.360 nan 0.000 0.466 102 V N 1.624 121.503 119.914 -0.059 0.000 2.261 102 V HA -0.172 3.948 4.120 -0.000 0.000 0.246 102 V C -0.860 175.236 176.094 0.003 0.000 1.047 102 V CA 2.349 64.642 62.300 -0.012 0.000 1.015 102 V CB -1.351 30.482 31.823 0.017 0.000 0.642 102 V HN 0.342 nan 8.190 nan 0.000 0.446 103 P HA -0.135 nan 4.420 nan 0.000 0.219 103 P C 1.627 178.930 177.300 0.005 0.000 1.150 103 P CA 1.291 64.395 63.100 0.007 0.000 0.814 103 P CB -0.122 31.587 31.700 0.016 0.000 0.787 104 R N -0.293 120.212 120.500 0.009 0.000 2.073 104 R HA -0.118 4.222 4.340 -0.000 0.000 0.234 104 R C 2.177 178.490 176.300 0.021 0.000 1.134 104 R CA 1.210 57.321 56.100 0.018 0.000 0.952 104 R CB -0.949 29.370 30.300 0.033 0.000 0.850 104 R HN 0.074 nan 8.270 nan 0.000 0.433 105 L N 0.376 121.613 121.223 0.024 0.000 2.093 105 L HA 0.035 4.375 4.340 -0.000 0.000 0.208 105 L C 2.186 179.067 176.870 0.018 0.000 1.085 105 L CA 2.129 56.988 54.840 0.032 0.000 0.755 105 L CB -0.878 41.208 42.059 0.046 0.000 0.904 105 L HN 0.309 nan 8.230 nan 0.000 0.435 106 G N -0.879 107.927 108.800 0.010 0.000 2.418 106 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.217 106 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.217 106 G C 1.713 176.606 174.900 -0.012 0.000 1.158 106 G CA 0.887 45.985 45.100 -0.003 0.000 0.771 106 G HN 0.410 nan 8.290 nan 0.000 0.545 107 K N 0.509 120.904 120.400 -0.008 0.000 2.032 107 K HA -0.134 4.185 4.320 -0.000 0.000 0.209 107 K C 2.387 178.980 176.600 -0.011 0.000 1.048 107 K CA 1.616 57.896 56.287 -0.012 0.000 0.927 107 K CB -0.221 32.274 32.500 -0.009 0.000 0.712 107 K HN 0.423 nan 8.250 nan 0.000 0.441 108 E N -0.122 120.075 120.200 -0.005 0.000 2.058 108 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 108 E C 1.979 178.564 176.600 -0.024 0.000 0.997 108 E CA 1.287 57.682 56.400 -0.009 0.000 0.801 108 E CB -0.152 29.548 29.700 -0.001 0.000 0.746 108 E HN 0.452 nan 8.360 nan 0.000 0.450 109 A N 1.308 124.108 122.820 -0.033 0.000 1.898 109 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 109 A C 2.367 179.918 177.584 -0.055 0.000 1.181 109 A CA 1.536 53.535 52.037 -0.063 0.000 0.620 109 A CB -0.539 18.418 19.000 -0.072 0.000 0.819 109 A HN 0.290 nan 8.150 nan 0.000 0.442 110 A N -0.489 122.308 122.820 -0.039 0.000 1.902 110 A HA -0.000 4.320 4.320 -0.000 0.000 0.217 110 A C 2.208 179.785 177.584 -0.011 0.000 1.181 110 A CA 1.750 53.768 52.037 -0.031 0.000 0.623 110 A CB -0.927 18.057 19.000 -0.027 0.000 0.818 110 A HN 0.377 nan 8.150 nan 0.000 0.443 111 V N 0.260 120.170 119.914 -0.008 0.000 2.343 111 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 111 V C 2.463 178.561 176.094 0.007 0.000 1.051 111 V CA 2.355 64.658 62.300 0.005 0.000 1.036 111 V CB -0.669 31.154 31.823 -0.001 0.000 0.654 111 V HN 0.540 nan 8.190 nan 0.000 0.451 112 K N 0.158 120.551 120.400 -0.011 0.000 2.026 112 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 112 K C 2.335 178.933 176.600 -0.003 0.000 1.048 112 K CA 1.518 57.795 56.287 -0.016 0.000 0.929 112 K CB -0.426 32.047 32.500 -0.044 0.000 0.713 112 K HN 0.475 nan 8.250 nan 0.000 0.439 113 A N 1.512 124.324 122.820 -0.013 0.000 1.902 113 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 113 A C 2.119 179.754 177.584 0.085 0.000 1.181 113 A CA 1.280 53.319 52.037 0.002 0.000 0.623 113 A CB -0.588 18.386 19.000 -0.044 0.000 0.818 113 A HN 0.181 nan 8.150 nan 0.000 0.443 114 I N -0.447 120.188 120.570 0.108 0.000 2.286 114 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 114 I C 2.524 178.749 176.117 0.179 0.000 1.115 114 I CA 1.794 63.232 61.300 0.230 0.000 1.392 114 I CB -0.241 37.866 38.000 0.179 0.000 1.065 114 I HN 0.404 nan 8.210 nan 0.000 0.418 115 K N 1.279 121.732 120.400 0.088 0.000 2.026 115 K HA -0.273 4.047 4.320 -0.000 0.000 0.208 115 K C 2.121 178.754 176.600 0.054 0.000 1.048 115 K CA 1.888 58.203 56.287 0.047 0.000 0.929 115 K CB -0.125 32.388 32.500 0.020 0.000 0.713 115 K HN 0.314 nan 8.250 nan 0.000 0.439 116 E N -0.371 119.873 120.200 0.072 0.000 2.051 116 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 116 E C 1.825 178.508 176.600 0.137 0.000 0.991 116 E CA 1.307 57.750 56.400 0.072 0.000 0.799 116 E CB -0.312 29.420 29.700 0.054 0.000 0.748 116 E HN 0.490 nan 8.360 nan 0.000 0.449 117 W N 0.741 122.022 121.300 -0.032 0.000 2.338 117 W HA -0.142 4.518 4.660 -0.000 0.000 0.304 117 W C 1.583 178.088 176.519 -0.025 0.000 1.212 117 W CA 2.878 60.207 57.345 -0.028 0.000 1.264 117 W CB -0.582 28.863 29.460 -0.024 0.000 1.142 117 W HN 0.378 nan 8.180 nan 0.000 0.512 118 G N -0.818 107.932 108.800 -0.082 0.000 2.199 118 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.254 118 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.254 118 G C 0.347 174.992 174.900 -0.425 0.000 0.982 118 G CA 0.465 45.434 45.100 -0.219 0.000 0.632 118 G HN 0.392 nan 8.290 nan 0.000 0.529 119 Q N 0.449 119.724 119.800 -0.875 0.000 2.204 119 Q HA 0.575 4.915 4.340 -0.000 0.000 0.254 119 Q C -2.492 173.123 176.000 -0.642 0.000 0.981 119 Q CA -2.139 53.082 55.803 -0.969 0.000 0.897 119 Q CB 0.523 28.231 28.738 -1.717 0.000 1.273 119 Q HN 0.203 nan 8.270 nan 0.000 0.464 120 P HA 0.008 nan 4.420 nan 0.000 0.268 120 P C 0.254 177.539 177.300 -0.024 0.000 1.204 120 P CA 0.082 63.091 63.100 -0.151 0.000 0.768 120 P CB 0.389 32.032 31.700 -0.095 0.000 0.842 121 K N 0.659 121.092 120.400 0.054 0.000 2.515 121 K HA -0.071 4.249 4.320 -0.000 0.000 0.196 121 K C 1.250 177.906 176.600 0.094 0.000 1.038 121 K CA 1.163 57.535 56.287 0.142 0.000 0.967 121 K CB -0.426 32.125 32.500 0.085 0.000 0.780 121 K HN 0.361 nan 8.250 nan 0.000 0.483 122 S N 1.135 116.866 115.700 0.052 0.000 2.515 122 S HA -0.020 4.450 4.470 -0.000 0.000 0.231 122 S C 1.468 176.126 174.600 0.097 0.000 0.987 122 S CA 0.355 58.579 58.200 0.040 0.000 0.936 122 S CB -0.063 63.156 63.200 0.032 0.000 0.766 122 S HN 0.354 nan 8.310 nan 0.000 0.528 123 K N 0.479 120.973 120.400 0.157 0.000 2.444 123 K HA 0.309 4.629 4.320 -0.000 0.000 0.193 123 K C -0.101 176.675 176.600 0.292 0.000 1.024 123 K CA 0.004 56.429 56.287 0.231 0.000 1.077 123 K CB 0.005 32.654 32.500 0.250 0.000 0.833 123 K HN 0.464 nan 8.250 nan 0.000 0.517 124 I N 2.396 123.111 120.570 0.241 0.000 2.436 124 I HA -0.071 4.099 4.170 -0.000 0.000 0.289 124 I C 1.548 177.720 176.117 0.091 0.000 1.083 124 I CA 0.106 61.485 61.300 0.132 0.000 1.372 124 I CB 1.205 39.248 38.000 0.071 0.000 1.408 124 I HN 0.152 nan 8.210 nan 0.000 0.516 125 T N 1.141 115.772 114.554 0.130 0.000 3.040 125 T HA 0.148 4.498 4.350 -0.000 0.000 0.252 125 T C 0.432 175.093 174.700 -0.064 0.000 1.064 125 T CA 0.324 62.482 62.100 0.098 0.000 1.110 125 T CB 0.016 69.014 68.868 0.216 0.000 0.921 125 T HN 0.513 nan 8.240 nan 0.000 0.480 126 H N -0.159 118.945 119.070 0.058 0.000 2.851 126 H HA 0.756 5.312 4.556 -0.000 0.000 0.372 126 H C -1.599 173.768 175.328 0.065 0.000 1.158 126 H CA -1.045 55.069 56.048 0.111 0.000 1.159 126 H CB 2.028 31.853 29.762 0.105 0.000 1.757 126 H HN 0.171 nan 8.280 nan 0.000 0.546 127 L N 2.903 124.262 121.223 0.227 0.000 2.439 127 L HA 0.567 4.907 4.340 -0.000 0.000 0.270 127 L C -1.673 175.311 176.870 0.189 0.000 0.972 127 L CA -0.273 54.641 54.840 0.124 0.000 0.836 127 L CB 0.990 43.074 42.059 0.041 0.000 1.255 127 L HN 0.634 nan 8.230 nan 0.000 0.404 128 I N 5.724 126.354 120.570 0.101 0.000 2.354 128 I HA 0.539 4.709 4.170 -0.000 0.000 0.292 128 I C -0.791 175.330 176.117 0.008 0.000 0.989 128 I CA -0.840 60.510 61.300 0.083 0.000 1.188 128 I CB 1.844 39.846 38.000 0.002 0.000 1.342 128 I HN 0.291 nan 8.210 nan 0.000 0.457 129 V N 5.708 125.610 119.914 -0.020 0.000 2.487 129 V HA 0.394 4.513 4.120 -0.000 0.000 0.298 129 V C -0.617 175.409 176.094 -0.113 0.000 1.028 129 V CA -0.572 61.685 62.300 -0.072 0.000 0.860 129 V CB 1.913 33.677 31.823 -0.098 0.000 0.991 129 V HN 0.887 nan 8.190 nan 0.000 0.427 130 C N 4.183 123.429 119.300 -0.089 0.000 2.498 130 C HA 0.905 5.365 4.460 -0.000 0.000 0.316 130 C C -0.112 174.843 174.990 -0.059 0.000 1.209 130 C CA 0.106 59.071 59.018 -0.088 0.000 1.518 130 C CB 1.058 28.762 27.740 -0.061 0.000 2.147 130 C HN 1.070 nan 8.230 nan 0.000 0.483 131 T N 2.381 116.911 114.554 -0.039 0.000 2.853 131 T HA 0.524 4.874 4.350 -0.000 0.000 0.311 131 T C 0.191 174.930 174.700 0.064 0.000 1.307 131 T CA -0.130 61.986 62.100 0.026 0.000 1.019 131 T CB 1.626 70.535 68.868 0.068 0.000 1.264 131 T HN 0.667 nan 8.240 nan 0.000 0.497 132 T N 1.810 116.390 114.554 0.043 0.000 3.084 132 T HA 0.262 4.612 4.350 -0.000 0.000 0.270 132 T C 0.051 174.770 174.700 0.031 0.000 1.008 132 T CA -0.177 61.941 62.100 0.029 0.000 0.900 132 T CB 0.248 69.106 68.868 -0.015 0.000 1.084 132 T HN 0.428 nan 8.240 nan 0.000 0.538 133 S N 2.354 118.085 115.700 0.051 0.000 2.475 133 S HA 0.632 5.102 4.470 -0.000 0.000 0.249 133 S C 0.628 175.246 174.600 0.031 0.000 1.298 133 S CA -0.673 57.542 58.200 0.025 0.000 1.125 133 S CB 0.594 63.804 63.200 0.016 0.000 1.054 133 S HN 0.780 nan 8.310 nan 0.000 0.484 134 G N 1.128 109.923 108.800 -0.008 0.000 2.730 134 G HA2 0.063 4.023 3.960 -0.000 0.000 0.686 134 G HA3 0.063 4.023 3.960 -0.000 0.000 0.686 134 G C -0.733 174.051 174.900 -0.193 0.000 1.343 134 G CA -0.498 44.563 45.100 -0.065 0.000 0.826 134 G HN 1.637 nan 8.290 nan 0.000 0.582 135 V N -2.339 117.359 119.914 -0.359 0.000 3.049 135 V HA 0.991 5.111 4.120 -0.000 0.000 0.309 135 V C -0.612 175.229 176.094 -0.422 0.000 1.148 135 V CA -0.017 61.767 62.300 -0.859 0.000 0.990 135 V CB 2.170 33.482 31.823 -0.852 0.000 1.039 135 V HN 1.630 nan 8.190 nan 0.000 0.430 136 D N 1.713 121.912 120.400 -0.335 0.000 2.653 136 D HA 0.637 5.277 4.640 -0.000 0.000 0.258 136 D C -1.306 175.002 176.300 0.013 0.000 1.252 136 D CA -0.434 53.516 54.000 -0.085 0.000 0.777 136 D CB 2.165 42.965 40.800 -0.001 0.000 1.339 136 D HN 0.844 nan 8.370 nan 0.000 0.422 137 M N 1.537 121.133 119.600 -0.006 0.000 2.464 137 M HA 0.487 4.967 4.480 -0.000 0.000 0.308 137 M C -2.140 174.125 176.300 -0.058 0.000 1.127 137 M CA -1.668 53.628 55.300 -0.007 0.000 0.913 137 M CB 1.795 34.383 32.600 -0.019 0.000 1.689 137 M HN 0.283 nan 8.290 nan 0.000 0.445 138 P HA -0.056 nan 4.420 nan 0.000 0.267 138 P C 0.008 177.341 177.300 0.054 0.000 1.158 138 P CA 0.145 63.167 63.100 -0.129 0.000 0.756 138 P CB 0.117 31.512 31.700 -0.509 0.000 0.766 139 G N 0.691 109.577 108.800 0.144 0.000 2.535 139 G HA2 0.375 4.335 3.960 -0.000 0.000 0.282 139 G HA3 0.375 4.335 3.960 -0.000 0.000 0.282 139 G C 1.055 176.072 174.900 0.196 0.000 1.350 139 G CA -0.168 45.080 45.100 0.245 0.000 1.039 139 G HN 0.579 nan 8.290 nan 0.000 0.509 140 A N -0.450 122.457 122.820 0.145 0.000 2.015 140 A HA -0.044 4.276 4.320 -0.000 0.000 0.219 140 A C 2.016 179.613 177.584 0.021 0.000 1.163 140 A CA 2.111 54.191 52.037 0.072 0.000 0.646 140 A CB -0.500 18.521 19.000 0.036 0.000 0.806 140 A HN 0.712 nan 8.150 nan 0.000 0.448 141 D N -1.040 119.353 120.400 -0.012 0.000 2.097 141 D HA -0.269 4.371 4.640 -0.000 0.000 0.195 141 D C 1.828 178.146 176.300 0.030 0.000 0.989 141 D CA 1.698 55.692 54.000 -0.010 0.000 0.827 141 D CB -0.897 39.884 40.800 -0.031 0.000 0.966 141 D HN 0.557 nan 8.370 nan 0.000 0.456 142 Y N 1.599 121.882 120.300 -0.029 0.000 2.145 142 Y HA -0.225 4.325 4.550 -0.000 0.000 0.286 142 Y C 2.541 178.432 175.900 -0.014 0.000 1.145 142 Y CA 2.093 60.181 58.100 -0.020 0.000 1.148 142 Y CB -0.232 38.224 38.460 -0.007 0.000 0.981 142 Y HN -0.153 nan 8.280 nan 0.000 0.507 143 Q N 0.411 120.247 119.800 0.061 0.000 2.096 143 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 143 Q C 2.461 178.398 176.000 -0.105 0.000 0.982 143 Q CA 1.878 57.664 55.803 -0.028 0.000 0.850 143 Q CB -0.716 28.066 28.738 0.073 0.000 0.901 143 Q HN 0.573 nan 8.270 nan 0.000 0.422 144 L N 0.212 121.392 121.223 -0.073 0.000 2.093 144 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 144 L C 2.405 179.209 176.870 -0.111 0.000 1.085 144 L CA 1.213 56.008 54.840 -0.074 0.000 0.755 144 L CB -0.564 41.466 42.059 -0.048 0.000 0.904 144 L HN 0.202 nan 8.230 nan 0.000 0.435 145 T N -0.515 113.947 114.554 -0.153 0.000 2.684 145 T HA -0.283 4.067 4.350 -0.000 0.000 0.267 145 T C 1.900 176.473 174.700 -0.212 0.000 1.036 145 T CA 1.704 63.698 62.100 -0.178 0.000 1.148 145 T CB -0.133 68.616 68.868 -0.199 0.000 0.863 145 T HN 0.258 nan 8.240 nan 0.000 0.436 146 K N 0.673 120.884 120.400 -0.315 0.000 2.026 146 K HA -0.016 4.304 4.320 -0.000 0.000 0.208 146 K C 2.309 178.819 176.600 -0.151 0.000 1.048 146 K CA 1.134 57.257 56.287 -0.272 0.000 0.929 146 K CB -0.309 31.963 32.500 -0.378 0.000 0.713 146 K HN 0.279 nan 8.250 nan 0.000 0.439 147 L N 0.815 121.965 121.223 -0.121 0.000 2.083 147 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 147 L C 2.219 179.054 176.870 -0.057 0.000 1.083 147 L CA 0.955 55.753 54.840 -0.070 0.000 0.752 147 L CB -0.172 41.858 42.059 -0.049 0.000 0.899 147 L HN 0.224 nan 8.230 nan 0.000 0.433 148 L N -0.847 120.338 121.223 -0.064 0.000 2.509 148 L HA 0.170 4.510 4.340 -0.000 0.000 0.222 148 L C 1.287 178.127 176.870 -0.049 0.000 1.123 148 L CA 0.446 55.259 54.840 -0.046 0.000 0.856 148 L CB -0.292 41.743 42.059 -0.040 0.000 0.985 148 L HN 0.438 nan 8.230 nan 0.000 0.456 149 G N 1.166 109.923 108.800 -0.071 0.000 2.225 149 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.264 149 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.264 149 G C 0.161 175.013 174.900 -0.080 0.000 1.060 149 G CA -0.172 44.885 45.100 -0.072 0.000 0.833 149 G HN 0.193 nan 8.290 nan 0.000 0.498 150 L N -0.309 120.855 121.223 -0.098 0.000 2.472 150 L HA 0.377 4.717 4.340 -0.000 0.000 0.260 150 L C 1.544 178.303 176.870 -0.185 0.000 1.209 150 L CA -0.865 53.906 54.840 -0.115 0.000 0.817 150 L CB 0.235 42.229 42.059 -0.108 0.000 1.106 150 L HN 0.139 nan 8.230 nan 0.000 0.479 151 R N 1.924 122.255 120.500 -0.281 0.000 2.679 151 R HA 0.042 4.382 4.340 -0.000 0.000 0.268 151 R C -1.482 174.543 176.300 -0.459 0.000 1.044 151 R CA -1.327 54.467 56.100 -0.510 0.000 1.105 151 R CB -0.042 29.607 30.300 -1.085 0.000 0.989 151 R HN 0.400 nan 8.270 nan 0.000 0.447 152 P HA -0.105 nan 4.420 nan 0.000 0.223 152 P C 0.484 177.731 177.300 -0.089 0.000 1.151 152 P CA 1.349 64.361 63.100 -0.147 0.000 0.787 152 P CB -0.087 31.600 31.700 -0.022 0.000 0.788 153 Y N -2.096 118.191 120.300 -0.021 0.000 2.495 153 Y HA 0.407 4.957 4.550 -0.000 0.000 0.293 153 Y C 0.738 176.604 175.900 -0.057 0.000 1.186 153 Y CA -1.409 56.670 58.100 -0.034 0.000 1.266 153 Y CB -1.193 37.250 38.460 -0.028 0.000 1.101 153 Y HN -0.326 nan 8.280 nan 0.000 0.517 154 V N 2.780 122.602 119.914 -0.153 0.000 2.673 154 V HA 0.010 4.130 4.120 -0.000 0.000 0.303 154 V C 0.143 176.189 176.094 -0.079 0.000 1.046 154 V CA -0.464 61.773 62.300 -0.106 0.000 1.126 154 V CB 0.507 32.260 31.823 -0.117 0.000 0.934 154 V HN 0.446 nan 8.190 nan 0.000 0.487 155 K N 7.031 127.353 120.400 -0.131 0.000 2.285 155 K HA 0.420 4.740 4.320 -0.000 0.000 0.286 155 K C -0.287 176.256 176.600 -0.096 0.000 1.072 155 K CA -0.143 56.051 56.287 -0.154 0.000 0.913 155 K CB 0.768 33.108 32.500 -0.266 0.000 1.067 155 K HN 0.641 nan 8.250 nan 0.000 0.479 156 R N 2.282 122.632 120.500 -0.249 0.000 2.604 156 R HA 0.345 4.685 4.340 -0.000 0.000 0.287 156 R C -1.018 174.947 176.300 -0.557 0.000 0.970 156 R CA -0.736 55.234 56.100 -0.215 0.000 0.946 156 R CB 1.011 31.243 30.300 -0.114 0.000 1.127 156 R HN 0.442 nan 8.270 nan 0.000 0.473 157 Y N 1.795 122.090 120.300 -0.009 0.000 2.402 157 Y HA 0.281 4.831 4.550 -0.000 0.000 0.325 157 Y C -0.358 175.503 175.900 -0.065 0.000 1.009 157 Y CA -0.873 57.216 58.100 -0.018 0.000 1.278 157 Y CB 1.570 40.027 38.460 -0.005 0.000 1.105 157 Y HN 0.358 nan 8.280 nan 0.000 0.476 158 M N 5.236 124.817 119.600 -0.031 0.000 2.069 158 M HA 0.464 4.944 4.480 -0.000 0.000 0.349 158 M C -1.494 174.707 176.300 -0.164 0.000 1.194 158 M CA -0.615 54.589 55.300 -0.161 0.000 1.081 158 M CB 0.357 32.841 32.600 -0.193 0.000 1.500 158 M HN 0.371 nan 8.290 nan 0.000 0.438 159 M N 6.020 125.514 119.600 -0.178 0.000 2.152 159 M HA 0.295 4.775 4.480 -0.000 0.000 0.354 159 M C -1.415 174.812 176.300 -0.121 0.000 1.173 159 M CA -0.228 55.021 55.300 -0.086 0.000 1.110 159 M CB -0.675 31.902 32.600 -0.037 0.000 1.366 159 M HN 0.472 nan 8.290 nan 0.000 0.415 160 Y N 0.985 121.292 120.300 0.011 0.000 2.419 160 Y HA 0.314 4.864 4.550 -0.000 0.000 0.328 160 Y C 1.073 176.968 175.900 -0.009 0.000 1.162 160 Y CA -0.410 57.690 58.100 -0.001 0.000 1.174 160 Y CB 1.109 39.572 38.460 0.005 0.000 1.228 160 Y HN 0.671 nan 8.280 nan 0.000 0.473 161 Q N 0.926 120.847 119.800 0.201 0.000 2.435 161 Q HA -0.252 4.088 4.340 -0.000 0.000 0.312 161 Q C 0.491 176.507 176.000 0.026 0.000 1.333 161 Q CA 0.595 56.447 55.803 0.081 0.000 0.883 161 Q CB -0.521 28.259 28.738 0.070 0.000 1.170 161 Q HN 0.730 nan 8.270 nan 0.000 0.443 162 Q N -0.826 118.952 119.800 -0.037 0.000 2.089 162 Q HA 0.289 4.629 4.340 -0.000 0.000 0.195 162 Q C 1.220 176.985 176.000 -0.393 0.000 0.963 162 Q CA 1.458 57.160 55.803 -0.169 0.000 0.834 162 Q CB 0.264 28.889 28.738 -0.189 0.000 0.906 162 Q HN 0.707 nan 8.270 nan 0.000 0.452 166 A N 1.449 124.071 122.820 -0.330 0.000 2.209 166 A HA 0.422 4.742 4.320 -0.000 0.000 0.212 166 A C 2.223 179.769 177.584 -0.062 0.000 1.158 166 A CA 1.223 53.161 52.037 -0.165 0.000 0.742 166 A CB -1.356 17.468 19.000 -0.293 0.000 0.790 166 A HN 0.615 nan 8.150 nan 0.000 0.472 167 G N 0.106 108.870 108.800 -0.060 0.000 2.418 167 G HA2 -0.018 3.941 3.960 -0.000 0.000 0.217 167 G HA3 -0.018 3.941 3.960 -0.000 0.000 0.217 167 G C 1.470 176.358 174.900 -0.019 0.000 1.158 167 G CA 1.157 46.242 45.100 -0.025 0.000 0.771 167 G HN 0.599 nan 8.290 nan 0.000 0.545 168 G N 0.352 109.151 108.800 -0.002 0.000 2.404 168 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.215 168 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.215 168 G C 1.868 176.767 174.900 -0.000 0.000 1.174 168 G CA 1.761 46.855 45.100 -0.010 0.000 0.780 168 G HN 0.370 nan 8.290 nan 0.000 0.537 169 T N 1.359 115.951 114.554 0.064 0.000 2.665 169 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 169 T C 2.669 177.361 174.700 -0.014 0.000 1.035 169 T CA 2.197 64.331 62.100 0.056 0.000 1.151 169 T CB -0.640 68.313 68.868 0.141 0.000 0.862 169 T HN 0.367 nan 8.240 nan 0.000 0.438 170 V N 0.228 120.126 119.914 -0.027 0.000 2.515 170 V HA -0.028 4.092 4.120 -0.000 0.000 0.250 170 V C 2.304 178.350 176.094 -0.079 0.000 1.058 170 V CA 1.328 63.595 62.300 -0.056 0.000 1.064 170 V CB -1.179 30.612 31.823 -0.052 0.000 0.675 170 V HN 0.419 nan 8.190 nan 0.000 0.461 171 L N 0.026 121.206 121.223 -0.071 0.000 2.056 171 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 171 L C 3.009 179.818 176.870 -0.101 0.000 1.078 171 L CA 2.207 56.996 54.840 -0.084 0.000 0.749 171 L CB -0.603 41.410 42.059 -0.076 0.000 0.901 171 L HN 0.320 nan 8.230 nan 0.000 0.433 172 R N 0.301 120.740 120.500 -0.101 0.000 2.091 172 R HA -0.229 4.111 4.340 -0.000 0.000 0.238 172 R C 2.308 178.528 176.300 -0.133 0.000 1.136 172 R CA 1.649 57.675 56.100 -0.123 0.000 0.959 172 R CB -0.266 29.961 30.300 -0.121 0.000 0.856 172 R HN 0.203 nan 8.270 nan 0.000 0.437 173 L N 0.585 121.730 121.223 -0.131 0.000 2.027 173 L HA 0.039 4.379 4.340 -0.000 0.000 0.206 173 L C 2.310 179.042 176.870 -0.230 0.000 1.074 173 L CA 2.166 56.899 54.840 -0.178 0.000 0.745 173 L CB -0.828 41.125 42.059 -0.177 0.000 0.898 173 L HN 0.247 nan 8.230 nan 0.000 0.433 174 A N -0.417 122.281 122.820 -0.203 0.000 1.940 174 A HA -0.286 4.034 4.320 -0.000 0.000 0.219 174 A C 2.445 179.913 177.584 -0.192 0.000 1.176 174 A CA 2.031 53.939 52.037 -0.214 0.000 0.631 174 A CB -0.699 18.203 19.000 -0.163 0.000 0.814 174 A HN 0.554 nan 8.150 nan 0.000 0.446 175 K N -0.464 119.845 120.400 -0.151 0.000 2.032 175 K HA -0.231 4.089 4.320 -0.000 0.000 0.209 175 K C 1.297 177.815 176.600 -0.135 0.000 1.048 175 K CA 1.894 58.107 56.287 -0.124 0.000 0.927 175 K CB -0.244 32.193 32.500 -0.105 0.000 0.712 175 K HN 0.384 nan 8.250 nan 0.000 0.441 176 D N 0.741 121.050 120.400 -0.152 0.000 2.144 176 D HA -0.113 4.527 4.640 -0.000 0.000 0.200 176 D C 2.041 178.237 176.300 -0.173 0.000 0.978 176 D CA 0.886 54.802 54.000 -0.140 0.000 0.833 176 D CB -0.065 40.658 40.800 -0.128 0.000 0.961 176 D HN 0.257 nan 8.370 nan 0.000 0.470 177 L N 0.660 121.726 121.223 -0.261 0.000 2.017 177 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 177 L C 2.570 179.222 176.870 -0.362 0.000 1.073 177 L CA 1.241 55.851 54.840 -0.383 0.000 0.745 177 L CB -0.496 41.209 42.059 -0.589 0.000 0.894 177 L HN -0.027 nan 8.230 nan 0.000 0.432 178 A N -0.059 122.595 122.820 -0.277 0.000 1.898 178 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 178 A C 2.154 179.669 177.584 -0.115 0.000 1.181 178 A CA 1.492 53.415 52.037 -0.190 0.000 0.620 178 A CB -0.381 18.531 19.000 -0.147 0.000 0.819 178 A HN 0.436 nan 8.150 nan 0.000 0.442 179 E N -0.803 119.337 120.200 -0.101 0.000 2.208 179 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 179 E C 1.343 177.916 176.600 -0.046 0.000 0.988 179 E CA 0.874 57.239 56.400 -0.059 0.000 0.828 179 E CB -0.082 29.588 29.700 -0.050 0.000 0.763 179 E HN 0.595 nan 8.360 nan 0.000 0.478 180 N N 0.471 119.136 118.700 -0.059 0.000 2.336 180 N HA -0.003 4.737 4.740 -0.000 0.000 0.189 180 N C -0.856 174.648 175.510 -0.009 0.000 1.113 180 N CA 0.179 53.211 53.050 -0.031 0.000 0.858 180 N CB 0.481 38.950 38.487 -0.030 0.000 0.970 180 N HN -0.047 nan 8.380 nan 0.000 0.471 181 N N 0.736 119.426 118.700 -0.016 0.000 2.519 181 N HA 0.044 4.784 4.740 -0.000 0.000 0.286 181 N C -1.371 174.158 175.510 0.031 0.000 1.079 181 N CA -0.436 52.630 53.050 0.028 0.000 0.878 181 N CB 1.847 40.374 38.487 0.067 0.000 1.375 181 N HN 0.124 nan 8.380 nan 0.000 0.514 182 K N 0.576 120.999 120.400 0.039 0.000 2.472 182 K HA 0.128 4.448 4.320 -0.000 0.000 0.280 182 K C 1.079 177.714 176.600 0.059 0.000 1.028 182 K CA 1.180 57.491 56.287 0.039 0.000 1.045 182 K CB 0.109 32.630 32.500 0.035 0.000 0.902 182 K HN 0.750 nan 8.250 nan 0.000 0.478 183 G N 2.068 110.904 108.800 0.059 0.000 2.205 183 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.261 183 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.261 183 G C 0.158 175.121 174.900 0.106 0.000 0.980 183 G CA 0.167 45.317 45.100 0.083 0.000 0.632 183 G HN 0.942 nan 8.290 nan 0.000 0.533 184 A N 0.415 123.289 122.820 0.091 0.000 2.477 184 A HA 0.647 4.967 4.320 -0.000 0.000 0.246 184 A C 0.640 178.261 177.584 0.062 0.000 1.078 184 A CA 0.340 52.449 52.037 0.120 0.000 0.770 184 A CB 0.299 19.317 19.000 0.031 0.000 1.011 184 A HN 0.373 nan 8.150 nan 0.000 0.494 185 R N 2.085 122.640 120.500 0.091 0.000 2.451 185 R HA 0.423 4.763 4.340 -0.000 0.000 0.307 185 R C -1.548 174.715 176.300 -0.062 0.000 0.965 185 R CA -0.526 55.552 56.100 -0.037 0.000 0.865 185 R CB 1.483 31.777 30.300 -0.010 0.000 1.174 185 R HN 0.450 nan 8.270 nan 0.000 0.455 186 V N 4.570 124.396 119.914 -0.145 0.000 2.370 186 V HA 0.300 4.420 4.120 -0.000 0.000 0.279 186 V C -0.018 175.974 176.094 -0.169 0.000 1.029 186 V CA -0.943 61.295 62.300 -0.102 0.000 0.870 186 V CB 1.569 33.304 31.823 -0.146 0.000 0.984 186 V HN 0.464 nan 8.190 nan 0.000 0.451 187 L N 7.361 128.516 121.223 -0.114 0.000 2.265 187 L HA 0.586 4.926 4.340 -0.000 0.000 0.288 187 L C -0.328 176.494 176.870 -0.079 0.000 1.058 187 L CA 0.307 55.069 54.840 -0.129 0.000 0.809 187 L CB 1.332 43.336 42.059 -0.092 0.000 1.179 187 L HN 0.446 nan 8.230 nan 0.000 0.429 188 V N 6.155 126.011 119.914 -0.096 0.000 2.384 188 V HA 0.556 4.676 4.120 -0.000 0.000 0.287 188 V C -0.440 175.617 176.094 -0.062 0.000 1.020 188 V CA -0.612 61.645 62.300 -0.073 0.000 0.850 188 V CB 1.689 33.462 31.823 -0.084 0.000 0.987 188 V HN 0.523 nan 8.190 nan 0.000 0.436 189 V N 4.023 123.909 119.914 -0.047 0.000 2.482 189 V HA 0.361 4.481 4.120 -0.000 0.000 0.295 189 V C -0.346 175.730 176.094 -0.030 0.000 1.026 189 V CA -0.439 61.838 62.300 -0.039 0.000 0.856 189 V CB 1.766 33.567 31.823 -0.037 0.000 1.001 189 V HN 0.957 nan 8.190 nan 0.000 0.424 190 C N 3.473 122.765 119.300 -0.013 0.000 2.303 190 C HA 0.755 5.215 4.460 -0.000 0.000 0.326 190 C C 0.617 175.623 174.990 0.027 0.000 1.285 190 C CA -0.317 58.702 59.018 0.002 0.000 1.675 190 C CB 0.810 28.559 27.740 0.016 0.000 2.289 190 C HN 0.861 nan 8.230 nan 0.000 0.512 191 S N 3.071 118.784 115.700 0.021 0.000 2.733 191 S HA 0.479 4.949 4.470 -0.000 0.000 0.294 191 S C -1.206 173.416 174.600 0.036 0.000 1.149 191 S CA -0.342 57.879 58.200 0.036 0.000 1.034 191 S CB 0.392 63.604 63.200 0.020 0.000 1.015 191 S HN 0.765 nan 8.310 nan 0.000 0.486 192 E N 2.919 123.148 120.200 0.049 0.000 2.234 192 E HA 0.530 4.880 4.350 -0.000 0.000 0.266 192 E C -1.210 175.423 176.600 0.056 0.000 0.877 192 E CA -0.671 55.759 56.400 0.050 0.000 0.758 192 E CB 2.142 31.880 29.700 0.064 0.000 1.170 192 E HN 0.409 nan 8.360 nan 0.000 0.415 193 V N 1.827 121.766 119.914 0.042 0.000 2.638 193 V HA 0.187 4.307 4.120 -0.000 0.000 0.306 193 V C 1.029 177.157 176.094 0.057 0.000 1.052 193 V CA -0.649 61.676 62.300 0.041 0.000 0.885 193 V CB 1.906 33.705 31.823 -0.039 0.000 0.999 193 V HN 0.845 nan 8.190 nan 0.000 0.424 194 T N 0.225 114.844 114.554 0.108 0.000 3.194 194 T HA 0.078 4.428 4.350 -0.000 0.000 0.251 194 T C 1.574 176.366 174.700 0.152 0.000 1.132 194 T CA 0.698 62.874 62.100 0.127 0.000 1.028 194 T CB 0.206 69.188 68.868 0.190 0.000 0.976 194 T HN 0.763 nan 8.240 nan 0.000 0.535 195 A N 1.273 124.166 122.820 0.121 0.000 2.070 195 A HA 0.094 4.414 4.320 -0.000 0.000 0.220 195 A C 2.272 179.914 177.584 0.096 0.000 1.159 195 A CA 1.219 53.331 52.037 0.126 0.000 0.656 195 A CB -0.700 18.350 19.000 0.083 0.000 0.800 195 A HN 0.505 nan 8.150 nan 0.000 0.453 196 V N -1.605 118.338 119.914 0.049 0.000 3.406 196 V HA -0.022 4.098 4.120 -0.000 0.000 0.263 196 V C 2.154 178.259 176.094 0.018 0.000 1.172 196 V CA 1.911 64.225 62.300 0.023 0.000 1.140 196 V CB -0.246 31.572 31.823 -0.008 0.000 0.784 196 V HN 0.609 nan 8.190 nan 0.000 0.467 197 T N -1.030 113.542 114.554 0.029 0.000 2.985 197 T HA 0.238 4.588 4.350 -0.000 0.000 0.254 197 T C 0.361 175.087 174.700 0.044 0.000 1.021 197 T CA -0.480 61.603 62.100 -0.027 0.000 0.957 197 T CB -0.192 68.577 68.868 -0.165 0.000 1.047 197 T HN 0.254 nan 8.240 nan 0.000 0.511 198 F N 4.893 124.853 119.950 0.017 0.000 2.572 198 F HA 0.385 4.912 4.527 -0.000 0.000 0.370 198 F C 0.534 176.372 175.800 0.063 0.000 1.103 198 F CA -0.048 58.004 58.000 0.087 0.000 1.286 198 F CB 0.391 39.478 39.000 0.144 0.000 1.105 198 F HN 0.250 nan 8.300 nan 0.000 0.583 199 R N 3.864 124.134 120.500 -0.383 0.000 2.733 199 R HA 0.640 4.980 4.340 -0.000 0.000 0.272 199 R C -0.677 175.438 176.300 -0.308 0.000 1.029 199 R CA -0.896 55.087 56.100 -0.195 0.000 0.888 199 R CB 0.409 30.618 30.300 -0.151 0.000 1.251 199 R HN 0.787 nan 8.270 nan 0.000 0.464 200 G N 0.649 109.355 108.800 -0.156 0.000 2.616 200 G HA2 0.476 4.436 3.960 -0.000 0.000 0.268 200 G HA3 0.476 4.436 3.960 -0.000 0.000 0.268 200 G C -2.295 172.568 174.900 -0.062 0.000 1.213 200 G CA -1.214 43.742 45.100 -0.241 0.000 0.926 200 G HN 0.520 nan 8.290 nan 0.000 0.523 201 P HA 0.340 nan 4.420 nan 0.000 0.286 201 P C -0.922 176.280 177.300 -0.163 0.000 1.261 201 P CA -0.364 62.639 63.100 -0.161 0.000 0.821 201 P CB 2.004 33.477 31.700 -0.378 0.000 1.013 202 S N 0.932 116.511 115.700 -0.202 0.000 2.614 202 S HA 0.312 4.782 4.470 -0.000 0.000 0.288 202 S C 0.556 175.074 174.600 -0.136 0.000 1.137 202 S CA -0.614 57.424 58.200 -0.270 0.000 0.992 202 S CB 0.573 63.367 63.200 -0.678 0.000 1.026 202 S HN 0.455 nan 8.310 nan 0.000 0.486 203 D N 2.788 123.136 120.400 -0.086 0.000 2.371 203 D HA -0.055 4.585 4.640 -0.000 0.000 0.221 203 D C 1.340 177.581 176.300 -0.099 0.000 0.986 203 D CA 1.108 55.077 54.000 -0.051 0.000 0.899 203 D CB -0.359 40.427 40.800 -0.023 0.000 0.902 203 D HN 0.528 nan 8.370 nan 0.000 0.530 204 T N -4.075 110.365 114.554 -0.189 0.000 3.069 204 T HA 0.156 4.506 4.350 -0.000 0.000 0.252 204 T C -0.017 174.306 174.700 -0.628 0.000 1.053 204 T CA -0.328 61.563 62.100 -0.347 0.000 0.964 204 T CB -0.486 68.158 68.868 -0.373 0.000 1.005 204 T HN 0.199 nan 8.240 nan 0.000 0.532 205 H N 0.507 119.493 119.070 -0.139 0.000 2.439 205 H HA 0.473 5.029 4.556 -0.000 0.000 0.230 205 H C 0.848 176.166 175.328 -0.016 0.000 1.420 205 H CA -0.453 55.540 56.048 -0.091 0.000 1.305 205 H CB 0.257 29.882 29.762 -0.229 0.000 1.667 205 H HN 0.085 nan 8.280 nan 0.000 0.515 206 L N 0.384 121.646 121.223 0.066 0.000 2.291 206 L HA -0.124 4.216 4.340 -0.000 0.000 0.214 206 L C 1.882 178.843 176.870 0.153 0.000 1.120 206 L CA 0.921 55.825 54.840 0.105 0.000 0.799 206 L CB -0.070 42.035 42.059 0.076 0.000 0.925 206 L HN 0.587 nan 8.230 nan 0.000 0.446 207 D N -0.991 119.493 120.400 0.140 0.000 2.117 207 D HA -0.212 4.428 4.640 -0.000 0.000 0.198 207 D C 2.164 178.611 176.300 0.244 0.000 0.982 207 D CA 1.462 55.548 54.000 0.143 0.000 0.828 207 D CB -0.336 40.491 40.800 0.046 0.000 0.967 207 D HN 0.146 nan 8.370 nan 0.000 0.464 208 S N -0.366 115.480 115.700 0.243 0.000 2.368 208 S HA -0.123 4.347 4.470 -0.000 0.000 0.225 208 S C 1.924 176.701 174.600 0.295 0.000 1.030 208 S CA 0.671 59.059 58.200 0.312 0.000 0.999 208 S CB -0.500 62.891 63.200 0.318 0.000 0.844 208 S HN 0.219 nan 8.310 nan 0.000 0.459 209 L N 1.834 123.200 121.223 0.239 0.000 2.079 209 L HA -0.014 4.326 4.340 -0.000 0.000 0.210 209 L C 2.338 179.383 176.870 0.292 0.000 1.081 209 L CA 1.565 56.531 54.840 0.209 0.000 0.752 209 L CB -0.874 41.311 42.059 0.210 0.000 0.896 209 L HN 0.225 nan 8.230 nan 0.000 0.433 210 V N 0.075 120.176 119.914 0.311 0.000 2.324 210 V HA -0.306 3.814 4.120 -0.000 0.000 0.250 210 V C 2.607 178.870 176.094 0.280 0.000 1.060 210 V CA 1.931 64.410 62.300 0.300 0.000 1.042 210 V CB -1.600 30.414 31.823 0.319 0.000 0.650 210 V HN 0.664 nan 8.190 nan 0.000 0.450 211 G N -0.863 108.106 108.800 0.283 0.000 2.442 211 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.219 211 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.219 211 G C 1.395 176.404 174.900 0.182 0.000 1.141 211 G CA 0.642 45.812 45.100 0.116 0.000 0.763 211 G HN 0.514 nan 8.290 nan 0.000 0.554 212 Q N 0.352 120.228 119.800 0.127 0.000 2.291 212 Q HA 0.076 4.416 4.340 -0.000 0.000 0.205 212 Q C 2.656 178.817 176.000 0.268 0.000 0.970 212 Q CA 1.121 56.968 55.803 0.073 0.000 0.876 212 Q CB -0.383 28.160 28.738 -0.324 0.000 0.935 212 Q HN 0.518 nan 8.270 nan 0.000 0.455 213 A N -0.205 122.791 122.820 0.292 0.000 2.081 213 A HA 0.097 4.417 4.320 -0.000 0.000 0.214 213 A C 1.926 179.482 177.584 -0.048 0.000 1.158 213 A CA 0.416 52.487 52.037 0.056 0.000 0.724 213 A CB 0.015 18.950 19.000 -0.109 0.000 0.826 213 A HN 0.267 nan 8.150 nan 0.000 0.463 214 L N -2.565 118.658 121.223 -0.000 0.000 2.445 214 L HA 0.309 4.649 4.340 -0.000 0.000 0.207 214 L C -0.098 176.643 176.870 -0.215 0.000 1.053 214 L CA -0.207 54.542 54.840 -0.152 0.000 0.841 214 L CB -0.095 41.812 42.059 -0.253 0.000 1.074 214 L HN 0.205 nan 8.230 nan 0.000 0.479 215 F N 0.979 120.865 119.950 -0.107 0.000 2.456 215 F HA 0.470 4.997 4.527 0.000 0.000 0.358 215 F C 0.954 176.722 175.800 -0.054 0.000 1.095 215 F CA -0.202 57.747 58.000 -0.085 0.000 1.216 215 F CB 0.844 39.777 39.000 -0.112 0.000 1.125 215 F HN -0.163 nan 8.300 nan 0.000 0.549 216 G N 1.842 110.694 108.800 0.086 0.000 2.730 216 G HA2 0.525 4.485 3.960 -0.000 0.000 0.289 216 G HA3 0.525 4.485 3.960 -0.000 0.000 0.289 216 G C -1.787 173.169 174.900 0.093 0.000 1.341 216 G CA -0.831 44.309 45.100 0.066 0.000 0.932 216 G HN 0.373 nan 8.290 nan 0.000 0.481 217 D N -0.850 119.620 120.400 0.116 0.000 2.181 217 D HA 0.701 5.341 4.640 -0.000 0.000 0.248 217 D C 0.407 176.755 176.300 0.080 0.000 1.020 217 D CA 0.283 54.351 54.000 0.114 0.000 0.891 217 D CB 1.805 42.697 40.800 0.154 0.000 1.187 217 D HN 0.804 nan 8.370 nan 0.000 0.443 218 G N -1.061 107.773 108.800 0.056 0.000 2.411 218 G HA2 0.610 4.570 3.960 -0.000 0.000 0.295 218 G HA3 0.610 4.570 3.960 -0.000 0.000 0.295 218 G C -1.926 173.066 174.900 0.154 0.000 1.542 218 G CA -0.482 44.661 45.100 0.073 0.000 0.814 218 G HN 0.563 nan 8.290 nan 0.000 0.557 219 A N -0.636 122.331 122.820 0.245 0.000 2.414 219 A HA 1.068 5.388 4.320 -0.000 0.000 0.306 219 A C -0.135 177.524 177.584 0.125 0.000 1.054 219 A CA 0.062 52.198 52.037 0.165 0.000 0.724 219 A CB 1.752 20.792 19.000 0.066 0.000 1.267 219 A HN 2.458 nan 8.150 nan 0.000 0.418 220 A N 0.571 123.424 122.820 0.056 0.000 2.414 220 A HA 0.927 5.247 4.320 -0.000 0.000 0.306 220 A C -0.314 177.220 177.584 -0.084 0.000 1.054 220 A CA 0.043 52.008 52.037 -0.119 0.000 0.724 220 A CB 1.464 20.406 19.000 -0.098 0.000 1.267 220 A HN 2.449 nan 8.150 nan 0.000 0.418 221 A N 1.671 124.420 122.820 -0.119 0.000 2.414 221 A HA 0.833 5.153 4.320 -0.000 0.000 0.306 221 A C -1.019 176.504 177.584 -0.102 0.000 1.054 221 A CA -0.433 51.549 52.037 -0.092 0.000 0.724 221 A CB 0.947 19.899 19.000 -0.080 0.000 1.267 221 A HN 0.909 nan 8.150 nan 0.000 0.418 222 L N 1.963 123.124 121.223 -0.103 0.000 2.333 222 L HA 0.618 4.958 4.340 -0.000 0.000 0.263 222 L C -0.902 175.860 176.870 -0.180 0.000 1.014 222 L CA -0.874 53.895 54.840 -0.118 0.000 0.820 222 L CB 1.875 43.875 42.059 -0.099 0.000 1.352 222 L HN 0.462 nan 8.230 nan 0.000 0.421 223 I N 2.419 122.840 120.570 -0.248 0.000 2.362 223 I HA 0.436 4.606 4.170 -0.000 0.000 0.289 223 I C -0.385 175.538 176.117 -0.323 0.000 0.994 223 I CA -0.491 60.553 61.300 -0.427 0.000 1.158 223 I CB 1.885 39.382 38.000 -0.839 0.000 1.315 223 I HN 0.198 nan 8.210 nan 0.000 0.451 224 V N 5.194 124.940 119.914 -0.280 0.000 2.540 224 V HA 0.920 5.040 4.120 -0.000 0.000 0.302 224 V C 0.291 176.278 176.094 -0.179 0.000 1.035 224 V CA -0.396 61.792 62.300 -0.187 0.000 0.873 224 V CB 1.930 33.666 31.823 -0.146 0.000 0.992 224 V HN 0.967 nan 8.190 nan 0.000 0.428 225 G N 2.236 110.966 108.800 -0.118 0.000 2.698 225 G HA2 0.586 4.546 3.960 -0.000 0.000 0.293 225 G HA3 0.586 4.546 3.960 -0.000 0.000 0.293 225 G C -1.139 173.740 174.900 -0.034 0.000 1.437 225 G CA -0.441 44.615 45.100 -0.073 0.000 0.852 225 G HN 0.573 nan 8.290 nan 0.000 0.499 226 S N 0.095 115.781 115.700 -0.023 0.000 2.687 226 S HA 0.551 5.021 4.470 -0.000 0.000 0.283 226 S C -0.503 174.106 174.600 0.015 0.000 1.170 226 S CA -0.344 57.852 58.200 -0.007 0.000 1.008 226 S CB 0.998 64.190 63.200 -0.013 0.000 1.026 226 S HN 0.706 nan 8.310 nan 0.000 0.541 227 D N 1.018 121.428 120.400 0.017 0.000 2.828 227 D HA -0.091 4.549 4.640 -0.000 0.000 0.241 227 D C -2.584 173.739 176.300 0.038 0.000 1.142 227 D CA 0.134 54.148 54.000 0.025 0.000 0.755 227 D CB -1.508 39.307 40.800 0.025 0.000 1.014 227 D HN 0.231 nan 8.370 nan 0.000 0.420 228 P HA 0.096 nan 4.420 nan 0.000 0.268 228 P C 0.205 177.533 177.300 0.046 0.000 1.205 228 P CA -0.486 62.647 63.100 0.056 0.000 0.771 228 P CB 0.754 32.481 31.700 0.045 0.000 0.858 229 V N 6.033 125.979 119.914 0.055 0.000 2.439 229 V HA 0.104 4.224 4.120 -0.000 0.000 0.271 229 V C -1.877 174.228 176.094 0.017 0.000 1.040 229 V CA -1.351 60.967 62.300 0.029 0.000 1.002 229 V CB 0.029 31.865 31.823 0.021 0.000 1.000 229 V HN 0.556 nan 8.190 nan 0.000 0.477 230 P HA 0.044 nan 4.420 nan 0.000 0.262 230 P C 0.480 177.776 177.300 -0.006 0.000 1.182 230 P CA 0.482 63.583 63.100 0.001 0.000 0.761 230 P CB 0.254 31.953 31.700 -0.002 0.000 0.795 231 E N 0.786 120.981 120.200 -0.009 0.000 3.547 231 E HA -0.234 4.115 4.350 -0.000 0.000 0.300 231 E C 0.604 177.192 176.600 -0.020 0.000 0.857 231 E CA 1.077 57.468 56.400 -0.015 0.000 1.039 231 E CB -2.004 27.686 29.700 -0.017 0.000 1.524 231 E HN 0.413 nan 8.360 nan 0.000 0.457 232 I N 0.080 120.639 120.570 -0.018 0.000 3.570 232 I HA 0.084 4.254 4.170 -0.000 0.000 0.270 232 I C 0.961 177.060 176.117 -0.029 0.000 1.162 232 I CA 0.519 61.798 61.300 -0.036 0.000 1.413 232 I CB 0.235 38.209 38.000 -0.044 0.000 1.437 232 I HN -0.067 nan 8.210 nan 0.000 0.457 233 E N 1.516 121.723 120.200 0.012 0.000 2.250 233 E HA 0.348 4.698 4.350 -0.000 0.000 0.269 233 E C -0.319 176.312 176.600 0.052 0.000 1.018 233 E CA -0.605 55.839 56.400 0.073 0.000 0.873 233 E CB 1.518 31.310 29.700 0.154 0.000 1.134 233 E HN -0.055 nan 8.360 nan 0.000 0.403 234 K N 2.891 123.331 120.400 0.066 0.000 2.575 234 K HA 0.322 4.642 4.320 -0.000 0.000 0.236 234 K C -2.742 173.857 176.600 -0.002 0.000 0.976 234 K CA -2.036 54.261 56.287 0.016 0.000 0.985 234 K CB 1.071 33.572 32.500 0.002 0.000 1.198 234 K HN 0.115 nan 8.250 nan 0.000 0.464 235 P HA 0.027 nan 4.420 nan 0.000 0.265 235 P C -0.175 177.051 177.300 -0.123 0.000 1.193 235 P CA 0.104 63.173 63.100 -0.052 0.000 0.765 235 P CB 0.726 32.396 31.700 -0.050 0.000 0.823 236 I N 0.716 121.190 120.570 -0.161 0.000 3.366 236 I HA 0.190 4.360 4.170 -0.000 0.000 0.267 236 I C 0.180 175.916 176.117 -0.636 0.000 1.149 236 I CA 0.570 61.647 61.300 -0.372 0.000 1.436 236 I CB 0.149 37.980 38.000 -0.282 0.000 1.379 236 I HN 0.164 nan 8.210 nan 0.000 0.460 237 F N 0.456 120.381 119.950 -0.042 0.000 2.613 237 F HA 0.444 4.971 4.527 -0.000 0.000 0.310 237 F C -0.443 175.346 175.800 -0.017 0.000 1.085 237 F CA -0.869 57.119 58.000 -0.019 0.000 0.945 237 F CB 1.563 40.576 39.000 0.023 0.000 1.298 237 F HN -0.205 nan 8.300 nan 0.000 0.455 238 E N 2.196 122.510 120.200 0.190 0.000 2.195 238 E HA 0.545 4.895 4.350 -0.000 0.000 0.271 238 E C -1.001 175.664 176.600 0.108 0.000 0.923 238 E CA -0.839 55.619 56.400 0.096 0.000 0.790 238 E CB 2.179 31.898 29.700 0.032 0.000 1.155 238 E HN 0.474 nan 8.360 nan 0.000 0.402 239 M N 2.224 121.867 119.600 0.071 0.000 2.233 239 M HA 0.197 4.677 4.480 -0.000 0.000 0.355 239 M C 0.285 176.639 176.300 0.089 0.000 1.191 239 M CA -0.239 55.098 55.300 0.063 0.000 1.101 239 M CB 1.515 34.122 32.600 0.012 0.000 1.592 239 M HN 0.379 nan 8.290 nan 0.000 0.461 240 V N 1.570 121.570 119.914 0.143 0.000 3.371 240 V HA 0.233 4.353 4.120 -0.000 0.000 0.246 240 V C -0.597 175.634 176.094 0.229 0.000 1.303 240 V CA 0.167 62.586 62.300 0.198 0.000 1.156 240 V CB 0.618 32.648 31.823 0.345 0.000 0.929 240 V HN 0.916 nan 8.190 nan 0.000 0.459 241 W N 0.176 121.437 121.300 -0.066 0.000 3.419 241 W HA 0.536 5.196 4.660 -0.000 0.000 0.298 241 W C -0.961 175.473 176.519 -0.141 0.000 1.260 241 W CA 0.046 57.323 57.345 -0.113 0.000 1.199 241 W CB 1.411 30.772 29.460 -0.166 0.000 1.349 241 W HN 0.021 nan 8.180 nan 0.000 0.557 242 T N 1.502 115.659 114.554 -0.662 0.000 2.883 242 T HA 0.938 5.288 4.350 -0.000 0.000 0.296 242 T C -0.892 173.103 174.700 -1.174 0.000 1.117 242 T CA -0.367 61.343 62.100 -0.651 0.000 1.006 242 T CB 1.716 70.364 68.868 -0.366 0.000 1.191 242 T HN 1.378 nan 8.240 nan 0.000 0.508 243 A N 0.736 123.145 122.820 -0.685 0.000 2.612 243 A HA 0.813 5.133 4.320 -0.000 0.000 0.293 243 A C -1.460 175.988 177.584 -0.226 0.000 1.075 243 A CA -0.853 50.875 52.037 -0.514 0.000 0.680 243 A CB 1.983 20.724 19.000 -0.432 0.000 1.279 243 A HN 1.010 nan 8.150 nan 0.000 0.411 244 Q N 0.336 120.033 119.800 -0.172 0.000 2.331 244 Q HA 0.682 5.022 4.340 -0.000 0.000 0.272 244 Q C -1.422 174.518 176.000 -0.100 0.000 1.062 244 Q CA -0.306 55.418 55.803 -0.132 0.000 0.806 244 Q CB 2.385 31.028 28.738 -0.158 0.000 1.312 244 Q HN 0.912 nan 8.270 nan 0.000 0.431 245 T N 2.742 117.248 114.554 -0.080 0.000 2.843 245 T HA 0.607 4.957 4.350 -0.000 0.000 0.302 245 T C -1.397 173.263 174.700 -0.066 0.000 1.232 245 T CA -0.459 61.609 62.100 -0.053 0.000 1.009 245 T CB 1.099 69.966 68.868 -0.002 0.000 1.254 245 T HN 0.539 nan 8.240 nan 0.000 0.504 246 I N 2.738 123.280 120.570 -0.047 0.000 2.339 246 I HA 0.571 4.741 4.170 -0.000 0.000 0.290 246 I C 0.652 176.762 176.117 -0.012 0.000 0.994 246 I CA -0.891 60.385 61.300 -0.039 0.000 1.191 246 I CB 1.498 39.477 38.000 -0.036 0.000 1.343 246 I HN 0.752 nan 8.210 nan 0.000 0.458 247 A N 9.067 131.885 122.820 -0.003 0.000 2.425 247 A HA 0.503 4.823 4.320 -0.000 0.000 0.249 247 A C -2.289 175.296 177.584 0.001 0.000 1.084 247 A CA -1.057 50.981 52.037 0.002 0.000 0.781 247 A CB -0.409 18.592 19.000 0.002 0.000 1.019 247 A HN 0.424 nan 8.150 nan 0.000 0.490 248 P HA 0.149 nan 4.420 nan 0.000 0.272 248 P C -0.701 176.599 177.300 0.000 0.000 1.223 248 P CA 0.105 63.205 63.100 0.001 0.000 0.784 248 P CB 0.337 32.039 31.700 0.003 0.000 0.923 249 D N -0.200 120.200 120.400 0.001 0.000 2.772 249 D HA -0.126 4.514 4.640 -0.000 0.000 0.233 249 D C 0.348 176.649 176.300 0.001 0.000 1.143 249 D CA 1.539 55.539 54.000 0.000 0.000 0.700 249 D CB -1.834 38.965 40.800 -0.001 0.000 1.076 249 D HN 0.558 nan 8.370 nan 0.000 0.430 250 S N -1.742 113.960 115.700 0.004 0.000 2.819 250 S HA 0.111 4.581 4.470 -0.000 0.000 0.249 250 S C 0.353 174.960 174.600 0.012 0.000 1.030 250 S CA -0.524 57.680 58.200 0.007 0.000 1.052 250 S CB 0.960 64.166 63.200 0.009 0.000 1.017 250 S HN 0.256 nan 8.310 nan 0.000 0.576 251 E N 1.434 121.640 120.200 0.010 0.000 2.480 251 E HA 0.363 4.713 4.350 -0.000 0.000 0.258 251 E C 1.215 177.822 176.600 0.011 0.000 0.984 251 E CA 1.128 57.535 56.400 0.012 0.000 0.930 251 E CB -0.291 29.415 29.700 0.010 0.000 0.936 251 E HN 0.648 nan 8.360 nan 0.000 0.466 252 G N 2.969 111.778 108.800 0.015 0.000 2.162 252 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.260 252 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.260 252 G C 0.927 175.827 174.900 0.000 0.000 0.976 252 G CA 0.591 45.694 45.100 0.007 0.000 0.655 252 G HN 0.783 nan 8.290 nan 0.000 0.533 253 A N -0.503 122.323 122.820 0.011 0.000 1.892 253 A HA 0.328 4.648 4.320 -0.000 0.000 0.218 253 A C 1.263 178.845 177.584 -0.004 0.000 1.188 253 A CA 1.683 53.726 52.037 0.010 0.000 0.631 253 A CB -0.103 18.912 19.000 0.026 0.000 0.822 253 A HN 1.070 nan 8.150 nan 0.000 0.447 254 I N 0.435 121.014 120.570 0.015 0.000 2.493 254 I HA 0.281 4.451 4.170 -0.000 0.000 0.279 254 I C -1.830 174.283 176.117 -0.005 0.000 1.045 254 I CA -0.604 60.693 61.300 -0.005 0.000 1.106 254 I CB 1.708 39.772 38.000 0.107 0.000 1.216 254 I HN -0.030 nan 8.210 nan 0.000 0.459 255 D N 5.789 126.150 120.400 -0.066 0.000 2.278 255 D HA 0.544 5.184 4.640 -0.000 0.000 0.245 255 D C -0.597 175.578 176.300 -0.208 0.000 1.052 255 D CA -0.173 53.744 54.000 -0.138 0.000 0.834 255 D CB 2.914 43.613 40.800 -0.168 0.000 1.194 255 D HN 0.058 nan 8.370 nan 0.000 0.481 256 V N 3.715 123.463 119.914 -0.277 0.000 2.447 256 V HA 0.269 4.389 4.120 -0.000 0.000 0.292 256 V C -0.548 175.404 176.094 -0.237 0.000 1.021 256 V CA -0.846 61.347 62.300 -0.179 0.000 0.850 256 V CB 1.452 33.280 31.823 0.009 0.000 1.005 256 V HN 0.508 nan 8.190 nan 0.000 0.426 257 H N 4.127 123.277 119.070 0.133 0.000 2.472 257 H HA 0.579 5.135 4.556 -0.000 0.000 0.338 257 H C -0.705 174.647 175.328 0.039 0.000 1.133 257 H CA -0.956 55.139 56.048 0.078 0.000 1.216 257 H CB 2.740 32.553 29.762 0.086 0.000 1.497 257 H HN 0.504 nan 8.280 nan 0.000 0.500 258 L N 4.084 125.390 121.223 0.139 0.000 2.255 258 L HA 0.302 4.642 4.340 -0.000 0.000 0.289 258 L C -0.242 176.657 176.870 0.047 0.000 1.046 258 L CA -0.200 54.674 54.840 0.058 0.000 0.816 258 L CB -0.142 41.929 42.059 0.020 0.000 1.197 258 L HN 0.467 nan 8.230 nan 0.000 0.427 259 R N 2.923 123.441 120.500 0.030 0.000 3.018 259 R HA 0.356 4.696 4.340 -0.000 0.000 0.243 259 R C 0.643 176.938 176.300 -0.009 0.000 1.315 259 R CA -0.742 55.365 56.100 0.012 0.000 1.039 259 R CB 0.467 30.778 30.300 0.018 0.000 1.315 259 R HN 0.536 nan 8.270 nan 0.000 0.492 260 E N 0.755 120.946 120.200 -0.015 0.000 2.265 260 E HA -0.097 4.253 4.350 -0.000 0.000 0.196 260 E C 0.907 177.492 176.600 -0.025 0.000 0.996 260 E CA 1.499 57.888 56.400 -0.019 0.000 0.832 260 E CB 0.086 29.775 29.700 -0.018 0.000 0.756 260 E HN 0.550 nan 8.360 nan 0.000 0.491 261 A N 0.641 123.438 122.820 -0.037 0.000 2.415 261 A HA 0.459 4.779 4.320 -0.000 0.000 0.248 261 A C 0.865 178.414 177.584 -0.059 0.000 1.299 261 A CA 0.552 52.554 52.037 -0.057 0.000 0.899 261 A CB -0.196 18.745 19.000 -0.098 0.000 0.997 261 A HN 0.260 nan 8.150 nan 0.000 0.506 262 G N -1.032 107.747 108.800 -0.036 0.000 2.548 262 G HA2 0.049 4.009 3.960 -0.000 0.000 0.208 262 G HA3 0.049 4.009 3.960 -0.000 0.000 0.208 262 G C -0.643 174.239 174.900 -0.029 0.000 1.308 262 G CA -0.280 44.803 45.100 -0.029 0.000 0.924 262 G HN 0.990 nan 8.290 nan 0.000 0.540 263 L N 1.722 122.925 121.223 -0.033 0.000 2.281 263 L HA 0.672 5.012 4.340 -0.000 0.000 0.285 263 L C 1.139 177.972 176.870 -0.062 0.000 1.074 263 L CA 0.531 55.352 54.840 -0.032 0.000 0.817 263 L CB 0.891 42.925 42.059 -0.041 0.000 1.168 263 L HN 1.133 nan 8.230 nan 0.000 0.434 264 T N 2.061 116.583 114.554 -0.054 0.000 2.779 264 T HA 0.430 4.780 4.350 -0.000 0.000 0.280 264 T C -0.459 174.141 174.700 -0.167 0.000 0.987 264 T CA -0.485 61.526 62.100 -0.147 0.000 0.966 264 T CB 0.719 69.472 68.868 -0.192 0.000 0.933 264 T HN 0.345 nan 8.240 nan 0.000 0.442 265 F N 4.682 124.429 119.950 -0.339 0.000 2.405 265 F HA 0.442 4.969 4.527 -0.000 0.000 0.355 265 F C 0.023 175.647 175.800 -0.293 0.000 1.121 265 F CA -0.686 57.163 58.000 -0.250 0.000 1.112 265 F CB 0.532 39.411 39.000 -0.203 0.000 1.126 265 F HN 0.667 nan 8.300 nan 0.000 0.481 266 H N 6.393 125.193 119.070 -0.451 0.000 2.731 266 H HA 0.614 5.170 4.556 -0.000 0.000 0.368 266 H C -1.073 173.930 175.328 -0.541 0.000 1.168 266 H CA -1.074 54.758 56.048 -0.360 0.000 1.181 266 H CB 2.435 32.110 29.762 -0.146 0.000 1.743 266 H HN 0.527 nan 8.280 nan 0.000 0.547 267 L N 2.377 123.489 121.223 -0.186 0.000 2.438 267 L HA 0.241 4.581 4.340 -0.000 0.000 0.270 267 L C 0.359 177.205 176.870 -0.039 0.000 0.972 267 L CA -0.262 54.482 54.840 -0.160 0.000 0.831 267 L CB 2.249 44.216 42.059 -0.153 0.000 1.273 267 L HN 0.462 nan 8.230 nan 0.000 0.405 268 L N 1.421 122.629 121.223 -0.025 0.000 2.781 268 L HA 0.352 4.692 4.340 -0.000 0.000 0.245 268 L C 0.373 177.242 176.870 -0.001 0.000 1.118 268 L CA 0.221 55.058 54.840 -0.005 0.000 0.918 268 L CB 0.571 42.627 42.059 -0.005 0.000 1.246 268 L HN 0.557 nan 8.230 nan 0.000 0.526 269 K N -0.440 119.959 120.400 -0.002 0.000 2.399 269 K HA 0.245 4.565 4.320 -0.000 0.000 0.260 269 K C -1.127 175.476 176.600 0.004 0.000 1.049 269 K CA -0.888 55.400 56.287 0.001 0.000 0.890 269 K CB 1.793 34.293 32.500 0.001 0.000 1.430 269 K HN -0.305 nan 8.250 nan 0.000 0.459 270 D N 1.697 122.098 120.400 0.000 0.000 2.435 270 D HA 0.066 4.706 4.640 -0.000 0.000 0.230 270 D C 0.672 176.966 176.300 -0.010 0.000 1.215 270 D CA 0.075 54.073 54.000 -0.002 0.000 0.947 270 D CB 0.609 41.404 40.800 -0.008 0.000 1.048 270 D HN 0.250 nan 8.370 nan 0.000 0.512 271 V N 5.714 125.629 119.914 0.001 0.000 2.295 271 V HA -0.140 3.980 4.120 -0.000 0.000 0.246 271 V C -0.708 175.349 176.094 -0.062 0.000 1.049 271 V CA 1.465 63.759 62.300 -0.009 0.000 1.024 271 V CB -1.102 30.746 31.823 0.041 0.000 0.648 271 V HN 0.510 nan 8.190 nan 0.000 0.447 272 P HA -0.137 nan 4.420 nan 0.000 0.215 272 P C 1.704 178.945 177.300 -0.098 0.000 1.153 272 P CA 1.924 64.968 63.100 -0.093 0.000 0.853 272 P CB -0.322 31.345 31.700 -0.056 0.000 0.788 273 G N -0.448 108.313 108.800 -0.064 0.000 2.404 273 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.215 273 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.215 273 G C 1.528 176.389 174.900 -0.065 0.000 1.174 273 G CA 0.561 45.627 45.100 -0.056 0.000 0.780 273 G HN 0.227 nan 8.290 nan 0.000 0.537 274 I N 0.324 120.856 120.570 -0.064 0.000 2.179 274 I HA -0.149 4.021 4.170 -0.000 0.000 0.242 274 I C 2.793 178.848 176.117 -0.103 0.000 1.088 274 I CA 0.471 61.734 61.300 -0.062 0.000 1.357 274 I CB -0.256 37.719 38.000 -0.041 0.000 1.051 274 I HN 0.024 nan 8.210 nan 0.000 0.409 275 V N 0.934 120.744 119.914 -0.174 0.000 2.261 275 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 275 V C 2.646 178.604 176.094 -0.228 0.000 1.047 275 V CA 2.357 64.478 62.300 -0.299 0.000 1.015 275 V CB -0.916 30.542 31.823 -0.608 0.000 0.642 275 V HN 0.611 nan 8.190 nan 0.000 0.446 276 S N -0.430 115.164 115.700 -0.177 0.000 2.399 276 S HA -0.220 4.250 4.470 -0.000 0.000 0.231 276 S C 1.940 176.495 174.600 -0.075 0.000 1.022 276 S CA 1.361 59.489 58.200 -0.119 0.000 0.983 276 S CB -0.421 62.721 63.200 -0.097 0.000 0.803 276 S HN 0.583 nan 8.310 nan 0.000 0.480 277 K N 1.071 121.433 120.400 -0.064 0.000 2.217 277 K HA 0.127 4.447 4.320 -0.000 0.000 0.202 277 K C 1.193 177.775 176.600 -0.029 0.000 1.051 277 K CA 0.892 57.157 56.287 -0.037 0.000 0.952 277 K CB -0.110 32.372 32.500 -0.030 0.000 0.736 277 K HN 0.427 nan 8.250 nan 0.000 0.453 278 N N 0.340 119.012 118.700 -0.046 0.000 2.205 278 N HA -0.007 4.733 4.740 -0.000 0.000 0.201 278 N C 1.386 176.875 175.510 -0.035 0.000 1.128 278 N CA 0.163 53.196 53.050 -0.028 0.000 0.867 278 N CB 0.477 38.950 38.487 -0.024 0.000 0.996 278 N HN 0.059 nan 8.380 nan 0.000 0.503 279 I N 1.437 121.964 120.570 -0.073 0.000 2.315 279 I HA -0.164 4.006 4.170 -0.000 0.000 0.248 279 I C 1.915 178.013 176.117 -0.031 0.000 1.117 279 I CA 1.405 62.639 61.300 -0.109 0.000 1.404 279 I CB -0.228 37.684 38.000 -0.147 0.000 1.071 279 I HN -0.033 nan 8.210 nan 0.000 0.419 280 T N 0.449 115.006 114.554 0.005 0.000 2.746 280 T HA -0.252 4.098 4.350 -0.000 0.000 0.267 280 T C 1.961 176.695 174.700 0.056 0.000 1.039 280 T CA 1.732 63.855 62.100 0.040 0.000 1.142 280 T CB -0.256 68.663 68.868 0.084 0.000 0.866 280 T HN 0.344 nan 8.240 nan 0.000 0.444 281 K N 1.014 121.445 120.400 0.052 0.000 2.063 281 K HA -0.064 4.256 4.320 -0.000 0.000 0.208 281 K C 2.489 179.140 176.600 0.085 0.000 1.048 281 K CA 1.281 57.605 56.287 0.063 0.000 0.928 281 K CB -0.312 32.218 32.500 0.051 0.000 0.713 281 K HN 0.288 nan 8.250 nan 0.000 0.442 282 A N 1.247 124.127 122.820 0.100 0.000 1.902 282 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 282 A C 2.117 179.819 177.584 0.197 0.000 1.181 282 A CA 1.235 53.385 52.037 0.187 0.000 0.623 282 A CB -0.561 18.588 19.000 0.249 0.000 0.818 282 A HN 0.318 nan 8.150 nan 0.000 0.443 283 L N 0.053 121.363 121.223 0.145 0.000 2.046 283 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 283 L C 2.732 179.676 176.870 0.124 0.000 1.077 283 L CA 1.573 56.459 54.840 0.075 0.000 0.747 283 L CB -0.689 41.114 42.059 -0.426 0.000 0.896 283 L HN 0.465 nan 8.230 nan 0.000 0.432 284 V N -2.694 117.290 119.914 0.116 0.000 2.407 284 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 284 V C 2.208 178.299 176.094 -0.005 0.000 1.055 284 V CA 1.946 64.319 62.300 0.122 0.000 1.049 284 V CB -0.725 31.167 31.823 0.114 0.000 0.662 284 V HN 0.526 nan 8.190 nan 0.000 0.455 285 E N 1.001 121.186 120.200 -0.024 0.000 2.051 285 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 285 E C 2.231 178.525 176.600 -0.510 0.000 0.991 285 E CA 1.630 57.967 56.400 -0.106 0.000 0.799 285 E CB -0.377 29.380 29.700 0.095 0.000 0.748 285 E HN 0.706 nan 8.360 nan 0.000 0.449 286 A N -0.217 122.216 122.820 -0.645 0.000 1.898 286 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 286 A C 1.689 178.548 177.584 -1.208 0.000 1.181 286 A CA 1.191 52.409 52.037 -1.365 0.000 0.620 286 A CB -0.443 17.975 19.000 -0.970 0.000 0.819 286 A HN 0.343 nan 8.150 nan 0.000 0.442 287 F N -1.411 118.298 119.950 -0.401 0.000 2.717 287 F HA 0.211 4.738 4.527 -0.000 0.000 0.295 287 F C 2.028 177.682 175.800 -0.244 0.000 1.117 287 F CA 0.593 58.410 58.000 -0.306 0.000 1.361 287 F CB 0.076 39.012 39.000 -0.107 0.000 1.112 287 F HN 0.157 nan 8.300 nan 0.000 0.594 288 E N 1.379 121.543 120.200 -0.060 0.000 2.077 288 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 288 E C -0.692 175.825 176.600 -0.139 0.000 0.989 288 E CA 1.439 57.799 56.400 -0.066 0.000 0.800 288 E CB -1.261 28.415 29.700 -0.040 0.000 0.746 288 E HN 0.145 nan 8.360 nan 0.000 0.452 289 P HA -0.104 nan 4.420 nan 0.000 0.222 289 P C 0.688 177.839 177.300 -0.247 0.000 1.147 289 P CA 1.036 63.994 63.100 -0.237 0.000 0.790 289 P CB 0.060 31.565 31.700 -0.326 0.000 0.780 290 L N -2.801 118.239 121.223 -0.305 0.000 2.592 290 L HA 0.281 4.621 4.340 -0.000 0.000 0.227 290 L C 1.393 178.132 176.870 -0.218 0.000 1.127 290 L CA 0.564 55.199 54.840 -0.342 0.000 0.884 290 L CB -0.803 40.909 42.059 -0.578 0.000 1.065 290 L HN 0.097 nan 8.230 nan 0.000 0.457 291 G N 1.370 110.084 108.800 -0.143 0.000 2.143 291 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.248 291 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.248 291 G C 0.063 174.914 174.900 -0.082 0.000 0.991 291 G CA -0.071 44.973 45.100 -0.093 0.000 0.689 291 G HN 0.313 nan 8.290 nan 0.000 0.522 292 I N 1.268 121.796 120.570 -0.070 0.000 2.354 292 I HA 0.465 4.635 4.170 -0.000 0.000 0.292 292 I C 1.171 177.237 176.117 -0.085 0.000 0.989 292 I CA 0.042 61.295 61.300 -0.078 0.000 1.188 292 I CB 1.920 39.867 38.000 -0.088 0.000 1.342 292 I HN 0.194 nan 8.210 nan 0.000 0.457 293 S N 1.450 117.023 115.700 -0.213 0.000 2.687 293 S HA 0.103 4.573 4.470 -0.000 0.000 0.247 293 S C 0.196 174.347 174.600 -0.748 0.000 1.050 293 S CA -0.412 57.534 58.200 -0.423 0.000 1.063 293 S CB 0.102 63.154 63.200 -0.247 0.000 1.039 293 S HN 0.617 nan 8.310 nan 0.000 0.580 294 D N 1.431 121.562 120.400 -0.449 0.000 2.393 294 D HA 0.223 4.863 4.640 -0.000 0.000 0.232 294 D C -0.134 176.012 176.300 -0.257 0.000 1.192 294 D CA -0.596 53.200 54.000 -0.340 0.000 0.882 294 D CB 0.216 40.928 40.800 -0.146 0.000 1.038 294 D HN 0.211 nan 8.370 nan 0.000 0.499 295 Y N 2.121 122.436 120.300 0.026 0.000 2.578 295 Y HA 0.069 4.619 4.550 -0.000 0.000 0.297 295 Y C 1.742 177.783 175.900 0.236 0.000 1.176 295 Y CA 0.009 58.181 58.100 0.119 0.000 1.315 295 Y CB -0.317 38.297 38.460 0.256 0.000 1.031 295 Y HN 0.428 nan 8.280 nan 0.000 0.524 296 N N -0.705 118.120 118.700 0.208 0.000 2.412 296 N HA -0.058 4.682 4.740 -0.000 0.000 0.184 296 N C 1.554 177.157 175.510 0.156 0.000 1.101 296 N CA 0.924 54.077 53.050 0.171 0.000 0.881 296 N CB 0.064 38.600 38.487 0.081 0.000 0.969 296 N HN 0.356 nan 8.380 nan 0.000 0.459 297 S N 0.119 115.885 115.700 0.110 0.000 2.575 297 S HA 0.138 4.608 4.470 -0.000 0.000 0.215 297 S C 0.856 175.524 174.600 0.113 0.000 0.966 297 S CA -0.509 57.745 58.200 0.091 0.000 0.911 297 S CB -0.416 62.807 63.200 0.039 0.000 0.780 297 S HN 0.288 nan 8.310 nan 0.000 0.514 298 I N -1.385 119.249 120.570 0.106 0.000 2.797 298 I HA 0.791 4.961 4.170 -0.000 0.000 0.307 298 I C -0.349 175.870 176.117 0.169 0.000 1.033 298 I CA -1.867 59.444 61.300 0.018 0.000 1.071 298 I CB 1.359 39.163 38.000 -0.327 0.000 1.255 298 I HN 0.075 nan 8.210 nan 0.000 0.445 299 F N 0.790 120.820 119.950 0.132 0.000 2.371 299 F HA 0.703 5.230 4.527 -0.000 0.000 0.329 299 F C -1.214 174.652 175.800 0.111 0.000 1.107 299 F CA -0.747 57.366 58.000 0.188 0.000 1.137 299 F CB 0.462 39.558 39.000 0.160 0.000 1.214 299 F HN 0.434 nan 8.300 nan 0.000 0.536 300 W N 3.381 124.831 121.300 0.249 0.000 2.702 300 W HA 0.695 5.355 4.660 -0.000 0.000 0.331 300 W C -1.580 175.040 176.519 0.169 0.000 1.049 300 W CA -0.650 56.787 57.345 0.153 0.000 1.230 300 W CB 2.080 31.631 29.460 0.152 0.000 1.408 300 W HN 0.296 nan 8.180 nan 0.000 0.492 301 I N 3.561 124.312 120.570 0.302 0.000 2.468 301 I HA 0.591 4.760 4.170 -0.000 0.000 0.284 301 I C -0.272 176.014 176.117 0.283 0.000 1.038 301 I CA -0.608 60.832 61.300 0.233 0.000 1.083 301 I CB 1.488 39.539 38.000 0.086 0.000 1.223 301 I HN 0.410 nan 8.210 nan 0.000 0.443 302 A N 3.912 126.939 122.820 0.345 0.000 2.371 302 A HA 0.630 4.950 4.320 -0.000 0.000 0.311 302 A C -0.902 176.841 177.584 0.265 0.000 1.068 302 A CA -0.675 51.599 52.037 0.397 0.000 0.744 302 A CB 0.548 19.905 19.000 0.595 0.000 1.239 302 A HN 0.743 nan 8.150 nan 0.000 0.435 303 H N 3.861 122.978 119.070 0.079 0.000 3.046 303 H HA 0.274 4.830 4.556 -0.000 0.000 0.303 303 H C -2.072 173.408 175.328 0.253 0.000 1.002 303 H CA -0.879 55.232 56.048 0.104 0.000 1.460 303 H CB 0.784 30.553 29.762 0.012 0.000 1.493 303 H HN 0.316 nan 8.280 nan 0.000 0.559 304 P HA 0.127 nan 4.420 nan 0.000 0.214 304 P C 0.921 177.969 177.300 -0.419 0.000 1.849 304 P CA -0.035 62.901 63.100 -0.273 0.000 1.022 304 P CB 0.372 31.966 31.700 -0.176 0.000 1.912 305 G N 1.814 110.462 108.800 -0.254 0.000 2.469 305 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.219 305 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.219 305 G C 0.702 175.546 174.900 -0.094 0.000 1.150 305 G CA 0.772 45.854 45.100 -0.031 0.000 0.763 305 G HN 0.633 nan 8.290 nan 0.000 0.561 306 G N -2.007 106.759 108.800 -0.058 0.000 2.646 306 G HA2 0.528 4.488 3.960 -0.000 0.000 0.291 306 G HA3 0.528 4.488 3.960 -0.000 0.000 0.291 306 G C -2.167 172.704 174.900 -0.049 0.000 1.445 306 G CA -0.046 45.019 45.100 -0.059 0.000 0.814 306 G HN -0.122 nan 8.290 nan 0.000 0.495 307 P HA -0.052 nan 4.420 nan 0.000 0.218 307 P C 1.840 179.119 177.300 -0.035 0.000 1.149 307 P CA 1.568 64.642 63.100 -0.042 0.000 0.817 307 P CB 0.250 31.923 31.700 -0.045 0.000 0.785 308 A N -0.049 122.753 122.820 -0.030 0.000 1.969 308 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 308 A C 2.320 179.876 177.584 -0.048 0.000 1.169 308 A CA 1.047 53.065 52.037 -0.033 0.000 0.635 308 A CB -1.471 17.517 19.000 -0.021 0.000 0.810 308 A HN 0.123 nan 8.150 nan 0.000 0.445 309 I N -0.183 120.356 120.570 -0.051 0.000 2.179 309 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 309 I C 2.353 178.425 176.117 -0.075 0.000 1.088 309 I CA 1.245 62.488 61.300 -0.095 0.000 1.357 309 I CB -0.376 37.561 38.000 -0.106 0.000 1.051 309 I HN 0.308 nan 8.210 nan 0.000 0.409 310 L N 0.126 121.330 121.223 -0.030 0.000 2.017 310 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 310 L C 2.201 179.035 176.870 -0.060 0.000 1.073 310 L CA 1.298 56.124 54.840 -0.023 0.000 0.745 310 L CB -0.881 41.175 42.059 -0.006 0.000 0.894 310 L HN 0.265 nan 8.230 nan 0.000 0.432 311 D N -0.094 120.273 120.400 -0.055 0.000 2.117 311 D HA -0.185 4.455 4.640 -0.000 0.000 0.197 311 D C 2.333 178.593 176.300 -0.066 0.000 0.987 311 D CA 1.177 55.142 54.000 -0.058 0.000 0.829 311 D CB -0.152 40.620 40.800 -0.046 0.000 0.961 311 D HN 0.417 nan 8.370 nan 0.000 0.460 312 Q N 0.044 119.803 119.800 -0.068 0.000 2.172 312 Q HA -0.032 4.308 4.340 -0.000 0.000 0.200 312 Q C 2.333 178.282 176.000 -0.084 0.000 0.964 312 Q CA 0.445 56.205 55.803 -0.070 0.000 0.855 312 Q CB 0.264 28.960 28.738 -0.070 0.000 0.918 312 Q HN 0.127 nan 8.270 nan 0.000 0.444 313 V N 1.187 121.040 119.914 -0.102 0.000 2.307 313 V HA -0.267 3.853 4.120 -0.000 0.000 0.245 313 V C 2.200 178.211 176.094 -0.139 0.000 1.045 313 V CA 2.057 64.290 62.300 -0.113 0.000 1.024 313 V CB -0.487 31.273 31.823 -0.105 0.000 0.651 313 V HN 0.421 nan 8.190 nan 0.000 0.449 314 E N -0.051 120.053 120.200 -0.159 0.000 2.058 314 E HA -0.315 4.035 4.350 -0.000 0.000 0.194 314 E C 2.240 178.776 176.600 -0.107 0.000 0.997 314 E CA 1.934 58.231 56.400 -0.171 0.000 0.801 314 E CB -0.121 29.492 29.700 -0.144 0.000 0.746 314 E HN 0.692 nan 8.360 nan 0.000 0.450 315 Q N 0.038 119.792 119.800 -0.077 0.000 2.079 315 Q HA -0.193 4.147 4.340 -0.000 0.000 0.200 315 Q C 2.166 178.144 176.000 -0.037 0.000 0.974 315 Q CA 1.551 57.323 55.803 -0.051 0.000 0.840 315 Q CB -0.112 28.601 28.738 -0.043 0.000 0.898 315 Q HN 0.014 nan 8.270 nan 0.000 0.430 316 K N 1.234 121.610 120.400 -0.039 0.000 2.032 316 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 316 K C 1.546 178.151 176.600 0.009 0.000 1.048 316 K CA 1.424 57.701 56.287 -0.017 0.000 0.927 316 K CB -0.168 32.318 32.500 -0.023 0.000 0.712 316 K HN 0.161 nan 8.250 nan 0.000 0.441 317 L N -0.371 120.856 121.223 0.007 0.000 2.567 317 L HA 0.281 4.621 4.340 -0.000 0.000 0.225 317 L C 0.517 177.413 176.870 0.042 0.000 1.119 317 L CA 0.256 55.135 54.840 0.066 0.000 0.871 317 L CB -0.206 41.911 42.059 0.098 0.000 1.036 317 L HN 0.341 nan 8.230 nan 0.000 0.459 318 A N 0.737 123.552 122.820 -0.007 0.000 2.846 318 A HA -0.194 4.126 4.320 -0.000 0.000 0.287 318 A C 0.299 177.865 177.584 -0.030 0.000 1.469 318 A CA 0.270 52.297 52.037 -0.017 0.000 0.757 318 A CB -2.424 16.575 19.000 -0.001 0.000 1.033 318 A HN 0.305 nan 8.150 nan 0.000 0.516 319 L N -0.103 121.070 121.223 -0.083 0.000 2.456 319 L HA 0.162 4.502 4.340 -0.000 0.000 0.272 319 L C 1.194 178.009 176.870 -0.092 0.000 1.189 319 L CA 0.038 54.800 54.840 -0.129 0.000 0.846 319 L CB 0.431 42.297 42.059 -0.321 0.000 1.111 319 L HN 0.417 nan 8.230 nan 0.000 0.475 320 K N 3.356 123.720 120.400 -0.060 0.000 2.355 320 K HA 0.055 4.375 4.320 -0.000 0.000 0.270 320 K C -1.558 175.010 176.600 -0.055 0.000 1.003 320 K CA -1.281 54.983 56.287 -0.038 0.000 0.957 320 K CB 0.324 32.819 32.500 -0.009 0.000 0.939 320 K HN 0.305 nan 8.250 nan 0.000 0.482 321 P HA -0.207 nan 4.420 nan 0.000 0.216 321 P C 0.330 177.614 177.300 -0.027 0.000 1.150 321 P CA 1.405 64.481 63.100 -0.039 0.000 0.843 321 P CB 0.194 31.880 31.700 -0.024 0.000 0.787 322 E N -0.620 119.575 120.200 -0.007 0.000 2.338 322 E HA -0.154 4.196 4.350 -0.000 0.000 0.197 322 E C 1.765 178.383 176.600 0.030 0.000 1.007 322 E CA 0.600 57.010 56.400 0.017 0.000 0.849 322 E CB -0.225 29.494 29.700 0.031 0.000 0.774 322 E HN 0.200 nan 8.360 nan 0.000 0.506 323 K N 0.329 120.728 120.400 -0.001 0.000 2.063 323 K HA -0.095 4.225 4.320 -0.000 0.000 0.208 323 K C 1.610 178.238 176.600 0.047 0.000 1.048 323 K CA 1.053 57.348 56.287 0.013 0.000 0.928 323 K CB -0.116 32.276 32.500 -0.181 0.000 0.713 323 K HN 0.213 nan 8.250 nan 0.000 0.442 324 M N 1.381 120.973 119.600 -0.014 0.000 2.568 324 M HA 0.022 4.502 4.480 -0.000 0.000 0.226 324 M C 0.764 177.101 176.300 0.063 0.000 1.148 324 M CA 0.267 55.588 55.300 0.036 0.000 1.007 324 M CB -0.781 31.807 32.600 -0.019 0.000 1.651 324 M HN 0.020 nan 8.290 nan 0.000 0.488 325 N N 1.780 120.519 118.700 0.065 0.000 2.069 325 N HA -0.110 4.630 4.740 -0.000 0.000 0.191 325 N C 1.782 177.341 175.510 0.082 0.000 1.031 325 N CA 1.888 54.975 53.050 0.062 0.000 0.852 325 N CB -0.197 38.326 38.487 0.060 0.000 1.018 325 N HN 0.396 nan 8.380 nan 0.000 0.423 326 A N 0.128 123.015 122.820 0.111 0.000 1.902 326 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 326 A C 2.378 180.038 177.584 0.126 0.000 1.181 326 A CA 2.036 54.147 52.037 0.123 0.000 0.623 326 A CB -1.113 17.972 19.000 0.141 0.000 0.818 326 A HN 0.327 nan 8.150 nan 0.000 0.443 327 T N -0.196 114.437 114.554 0.131 0.000 2.684 327 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 327 T C 2.043 176.789 174.700 0.077 0.000 1.036 327 T CA 1.711 63.882 62.100 0.118 0.000 1.148 327 T CB -0.249 68.703 68.868 0.140 0.000 0.863 327 T HN 0.529 nan 8.240 nan 0.000 0.436 328 R N 0.531 121.067 120.500 0.059 0.000 2.148 328 R HA -0.026 4.314 4.340 -0.000 0.000 0.227 328 R C 2.510 178.830 176.300 0.034 0.000 1.103 328 R CA 1.029 57.147 56.100 0.029 0.000 0.983 328 R CB -0.141 30.168 30.300 0.015 0.000 0.874 328 R HN 0.327 nan 8.270 nan 0.000 0.451 329 E N 0.814 121.050 120.200 0.059 0.000 2.072 329 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 329 E C 1.792 178.450 176.600 0.097 0.000 0.985 329 E CA 1.122 57.560 56.400 0.064 0.000 0.801 329 E CB -0.062 29.687 29.700 0.082 0.000 0.750 329 E HN 0.010 nan 8.360 nan 0.000 0.452 330 V N 0.708 120.713 119.914 0.152 0.000 2.295 330 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 330 V C 2.432 178.619 176.094 0.155 0.000 1.049 330 V CA 1.633 64.085 62.300 0.253 0.000 1.024 330 V CB -0.604 31.355 31.823 0.226 0.000 0.648 330 V HN 0.328 nan 8.190 nan 0.000 0.447 331 L N 0.112 121.364 121.223 0.048 0.000 2.042 331 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 331 L C 2.624 179.471 176.870 -0.038 0.000 1.076 331 L CA 2.458 57.284 54.840 -0.023 0.000 0.749 331 L CB -0.823 41.205 42.059 -0.052 0.000 0.893 331 L HN 0.333 nan 8.230 nan 0.000 0.432 332 S N -1.106 114.575 115.700 -0.032 0.000 2.368 332 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 332 S C 1.836 176.368 174.600 -0.115 0.000 1.030 332 S CA 1.401 59.562 58.200 -0.065 0.000 0.999 332 S CB -0.262 62.910 63.200 -0.046 0.000 0.844 332 S HN 0.576 nan 8.310 nan 0.000 0.459 333 E N -0.791 119.318 120.200 -0.151 0.000 2.318 333 E HA 0.077 4.427 4.350 -0.000 0.000 0.193 333 E C 0.559 176.853 176.600 -0.511 0.000 0.998 333 E CA 0.699 56.872 56.400 -0.377 0.000 0.859 333 E CB 0.049 29.430 29.700 -0.531 0.000 0.812 333 E HN 0.746 nan 8.360 nan 0.000 0.492 334 Y N -1.028 119.271 120.300 -0.001 0.000 2.476 334 Y HA 0.342 4.892 4.550 -0.000 0.000 0.261 334 Y C 1.213 177.046 175.900 -0.111 0.000 1.077 334 Y CA 0.157 58.248 58.100 -0.016 0.000 1.240 334 Y CB 0.841 39.206 38.460 -0.157 0.000 1.317 334 Y HN 0.040 nan 8.280 nan 0.000 0.540 335 G N 1.699 110.488 108.800 -0.019 0.000 2.698 335 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.233 335 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.233 335 G C -0.539 174.271 174.900 -0.149 0.000 1.352 335 G CA -0.283 44.752 45.100 -0.108 0.000 0.879 335 G HN 0.293 nan 8.290 nan 0.000 0.567 336 N N 0.617 119.162 118.700 -0.258 0.000 2.439 336 N HA 0.398 5.138 4.740 -0.000 0.000 0.243 336 N C 0.985 176.364 175.510 -0.219 0.000 1.088 336 N CA -0.169 52.671 53.050 -0.351 0.000 0.940 336 N CB 0.021 38.084 38.487 -0.707 0.000 1.180 336 N HN 0.472 nan 8.380 nan 0.000 0.505 337 M N 2.337 121.869 119.600 -0.112 0.000 2.723 337 M HA 0.055 4.535 4.480 -0.000 0.000 0.270 337 M C 1.043 177.384 176.300 0.069 0.000 1.282 337 M CA -0.227 55.048 55.300 -0.041 0.000 0.995 337 M CB -0.456 32.015 32.600 -0.215 0.000 1.430 337 M HN 0.680 nan 8.290 nan 0.000 0.477 338 S N 0.995 116.798 115.700 0.172 0.000 4.050 338 S HA -0.328 4.142 4.470 -0.000 0.000 0.602 338 S C 1.528 176.172 174.600 0.073 0.000 2.030 338 S CA 2.258 60.575 58.200 0.195 0.000 4.208 338 S CB -1.279 62.039 63.200 0.197 0.000 0.290 338 S HN 0.739 nan 8.310 nan 0.000 0.615 339 S N 1.754 117.447 115.700 -0.010 0.000 2.400 339 S HA 0.066 4.536 4.470 -0.000 0.000 0.232 339 S C 2.061 176.678 174.600 0.029 0.000 1.025 339 S CA 1.939 60.111 58.200 -0.047 0.000 0.993 339 S CB -1.121 62.034 63.200 -0.074 0.000 0.808 339 S HN 1.638 nan 8.310 nan 0.000 0.478 340 A N 0.370 123.230 122.820 0.067 0.000 2.067 340 A HA 0.011 4.331 4.320 -0.000 0.000 0.219 340 A C 2.420 180.117 177.584 0.188 0.000 1.158 340 A CA 1.013 53.133 52.037 0.139 0.000 0.661 340 A CB -1.525 17.582 19.000 0.178 0.000 0.801 340 A HN 0.679 nan 8.150 nan 0.000 0.452 341 C N -1.461 117.906 119.300 0.111 0.000 2.398 341 C HA -0.120 4.340 4.460 -0.000 0.000 0.276 341 C C 2.681 177.770 174.990 0.164 0.000 1.222 341 C CA 1.511 60.581 59.018 0.087 0.000 1.746 341 C CB -1.178 26.635 27.740 0.122 0.000 2.039 341 C HN 0.455 nan 8.230 nan 0.000 0.470 342 V N 0.780 120.799 119.914 0.175 0.000 2.490 342 V HA -0.174 3.946 4.120 -0.000 0.000 0.250 342 V C 2.185 178.340 176.094 0.102 0.000 1.061 342 V CA 1.950 64.326 62.300 0.126 0.000 1.064 342 V CB -0.387 31.500 31.823 0.106 0.000 0.670 342 V HN 0.576 nan 8.190 nan 0.000 0.461 343 L N -2.004 119.288 121.223 0.115 0.000 2.109 343 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 343 L C 2.387 179.306 176.870 0.083 0.000 1.086 343 L CA 1.345 56.227 54.840 0.069 0.000 0.760 343 L CB -0.706 41.377 42.059 0.040 0.000 0.910 343 L HN 0.252 nan 8.230 nan 0.000 0.437 344 F N 0.620 120.539 119.950 -0.052 0.000 2.161 344 F HA -0.206 4.321 4.527 -0.000 0.000 0.300 344 F C 2.384 178.181 175.800 -0.005 0.000 1.089 344 F CA 1.415 59.369 58.000 -0.078 0.000 1.282 344 F CB -0.490 38.403 39.000 -0.179 0.000 1.010 344 F HN -0.059 nan 8.300 nan 0.000 0.485 345 I N -0.698 119.999 120.570 0.211 0.000 2.315 345 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 345 I C 2.242 178.428 176.117 0.114 0.000 1.117 345 I CA 0.983 62.377 61.300 0.158 0.000 1.404 345 I CB -0.505 37.581 38.000 0.142 0.000 1.071 345 I HN 0.102 nan 8.210 nan 0.000 0.419 346 L N 0.285 121.549 121.223 0.068 0.000 2.046 346 L HA -0.257 4.083 4.340 -0.000 0.000 0.208 346 L C 2.270 179.236 176.870 0.160 0.000 1.077 346 L CA 1.422 56.290 54.840 0.047 0.000 0.747 346 L CB -0.616 41.427 42.059 -0.026 0.000 0.896 346 L HN 0.258 nan 8.230 nan 0.000 0.432 347 D N -0.063 120.389 120.400 0.087 0.000 2.097 347 D HA -0.244 4.396 4.640 -0.000 0.000 0.195 347 D C 2.038 178.381 176.300 0.072 0.000 0.989 347 D CA 1.273 55.302 54.000 0.049 0.000 0.827 347 D CB 0.137 40.895 40.800 -0.069 0.000 0.966 347 D HN 0.209 nan 8.370 nan 0.000 0.456 348 E N 0.004 120.264 120.200 0.100 0.000 2.058 348 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 348 E C 2.213 178.874 176.600 0.102 0.000 0.997 348 E CA 1.224 57.693 56.400 0.114 0.000 0.801 348 E CB -0.503 29.289 29.700 0.154 0.000 0.746 348 E HN 0.396 nan 8.360 nan 0.000 0.450 349 M N 0.201 119.875 119.600 0.123 0.000 2.086 349 M HA -0.226 4.254 4.480 -0.000 0.000 0.261 349 M C 2.228 178.583 176.300 0.092 0.000 1.067 349 M CA 2.442 57.814 55.300 0.120 0.000 1.116 349 M CB -0.182 32.509 32.600 0.151 0.000 1.348 349 M HN 0.145 nan 8.290 nan 0.000 0.407 350 R N 0.028 120.602 120.500 0.122 0.000 2.115 350 R HA -0.043 4.297 4.340 -0.000 0.000 0.226 350 R C 1.798 178.078 176.300 -0.032 0.000 1.100 350 R CA 1.573 57.663 56.100 -0.016 0.000 0.980 350 R CB -0.750 29.493 30.300 -0.094 0.000 0.875 350 R HN 0.332 nan 8.270 nan 0.000 0.445 351 K N 0.458 120.861 120.400 0.007 0.000 2.025 351 K HA 0.002 4.322 4.320 -0.000 0.000 0.207 351 K C 1.914 178.516 176.600 0.003 0.000 1.049 351 K CA 1.240 57.527 56.287 -0.001 0.000 0.933 351 K CB 0.019 32.528 32.500 0.015 0.000 0.714 351 K HN 0.035 nan 8.250 nan 0.000 0.438 352 K N 0.628 121.040 120.400 0.020 0.000 2.097 352 K HA -0.020 4.300 4.320 -0.000 0.000 0.205 352 K C 2.210 178.811 176.600 0.002 0.000 1.050 352 K CA 1.120 57.419 56.287 0.019 0.000 0.938 352 K CB -0.262 32.260 32.500 0.037 0.000 0.718 352 K HN -0.001 nan 8.250 nan 0.000 0.442 353 S N 0.752 116.445 115.700 -0.012 0.000 2.368 353 S HA -0.122 4.348 4.470 -0.000 0.000 0.225 353 S C 2.133 176.707 174.600 -0.045 0.000 1.030 353 S CA 1.988 60.167 58.200 -0.035 0.000 0.999 353 S CB -0.414 62.744 63.200 -0.069 0.000 0.844 353 S HN 0.612 nan 8.310 nan 0.000 0.459 354 T N 0.424 114.945 114.554 -0.054 0.000 2.812 354 T HA -0.107 4.243 4.350 -0.000 0.000 0.264 354 T C 1.850 176.530 174.700 -0.033 0.000 1.042 354 T CA 1.234 63.302 62.100 -0.054 0.000 1.140 354 T CB -0.505 68.324 68.868 -0.065 0.000 0.870 354 T HN 0.403 nan 8.240 nan 0.000 0.445 355 Q N 1.722 121.509 119.800 -0.022 0.000 2.096 355 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 355 Q C 1.558 177.552 176.000 -0.010 0.000 0.982 355 Q CA 1.710 57.505 55.803 -0.012 0.000 0.850 355 Q CB -0.366 28.370 28.738 -0.003 0.000 0.901 355 Q HN 0.727 nan 8.270 nan 0.000 0.422 356 N N -0.719 117.976 118.700 -0.008 0.000 2.370 356 N HA 0.113 4.853 4.740 -0.000 0.000 0.198 356 N C 0.101 175.605 175.510 -0.009 0.000 1.156 356 N CA 0.200 53.247 53.050 -0.005 0.000 0.839 356 N CB 0.450 38.938 38.487 0.002 0.000 0.989 356 N HN 0.400 nan 8.380 nan 0.000 0.468 357 G N 1.566 110.356 108.800 -0.017 0.000 2.323 357 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.292 357 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.292 357 G C 0.083 174.972 174.900 -0.020 0.000 1.040 357 G CA 0.177 45.265 45.100 -0.020 0.000 0.942 357 G HN 0.228 nan 8.290 nan 0.000 0.506 358 L N -1.318 119.891 121.223 -0.024 0.000 2.479 358 L HA 0.332 4.672 4.340 -0.000 0.000 0.248 358 L C 1.959 178.809 176.870 -0.032 0.000 1.205 358 L CA -0.567 54.260 54.840 -0.021 0.000 0.817 358 L CB 0.356 42.403 42.059 -0.020 0.000 1.162 358 L HN 0.053 nan 8.230 nan 0.000 0.486 359 K N -0.367 120.017 120.400 -0.026 0.000 2.366 359 K HA 0.012 4.332 4.320 -0.000 0.000 0.198 359 K C 0.401 176.968 176.600 -0.054 0.000 1.044 359 K CA 0.721 56.989 56.287 -0.032 0.000 0.973 359 K CB 0.107 32.597 32.500 -0.015 0.000 0.767 359 K HN 0.819 nan 8.250 nan 0.000 0.475 360 T N -3.404 111.107 114.554 -0.071 0.000 2.864 360 T HA 0.115 4.465 4.350 -0.000 0.000 0.299 360 T C 0.971 175.567 174.700 -0.172 0.000 1.166 360 T CA -0.679 61.351 62.100 -0.117 0.000 1.007 360 T CB 1.699 70.507 68.868 -0.101 0.000 1.219 360 T HN 0.026 nan 8.240 nan 0.000 0.506 361 T N -1.979 112.408 114.554 -0.278 0.000 3.072 361 T HA 0.192 4.542 4.350 -0.000 0.000 0.266 361 T C 1.446 175.931 174.700 -0.359 0.000 1.127 361 T CA 0.694 62.565 62.100 -0.381 0.000 1.107 361 T CB -0.577 67.857 68.868 -0.724 0.000 0.910 361 T HN 1.043 nan 8.240 nan 0.000 0.513 362 G N 1.081 109.614 108.800 -0.445 0.000 4.178 362 G HA2 0.430 4.390 3.960 -0.000 0.000 0.287 362 G HA3 0.430 4.390 3.960 -0.000 0.000 0.287 362 G C -0.130 174.583 174.900 -0.311 0.000 1.293 362 G CA -0.717 43.851 45.100 -0.888 0.000 1.393 362 G HN 0.505 nan 8.290 nan 0.000 0.623 363 E N -0.983 119.141 120.200 -0.126 0.000 2.637 363 E HA -0.268 4.082 4.350 -0.000 0.000 0.265 363 E C 1.496 178.113 176.600 0.029 0.000 1.073 363 E CA 0.528 56.929 56.400 0.002 0.000 0.778 363 E CB -1.441 28.312 29.700 0.087 0.000 1.362 363 E HN 1.311 nan 8.360 nan 0.000 0.413 364 G N -0.641 108.156 108.800 -0.006 0.000 2.179 364 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.260 364 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.260 364 G C 0.298 175.235 174.900 0.062 0.000 0.977 364 G CA 0.687 45.798 45.100 0.018 0.000 0.641 364 G HN 0.267 nan 8.290 nan 0.000 0.533 365 L N -0.455 120.842 121.223 0.123 0.000 2.358 365 L HA 0.599 4.939 4.340 -0.000 0.000 0.268 365 L C 1.501 178.512 176.870 0.236 0.000 1.032 365 L CA -0.439 54.528 54.840 0.212 0.000 0.805 365 L CB 1.312 43.569 42.059 0.330 0.000 1.253 365 L HN 0.217 nan 8.230 nan 0.000 0.452 366 E N 0.706 121.026 120.200 0.200 0.000 2.057 366 E HA -0.014 4.336 4.350 -0.000 0.000 0.190 366 E C -0.442 176.142 176.600 -0.027 0.000 0.969 366 E CA 0.475 56.894 56.400 0.030 0.000 0.812 366 E CB 0.229 29.905 29.700 -0.040 0.000 0.777 366 E HN 0.483 nan 8.360 nan 0.000 0.455 367 W N -0.362 121.055 121.300 0.195 0.000 2.570 367 W HA 0.613 5.273 4.660 -0.000 0.000 0.337 367 W C 0.203 176.434 176.519 -0.479 0.000 1.067 367 W CA -0.401 56.957 57.345 0.022 0.000 1.229 367 W CB 1.886 31.393 29.460 0.078 0.000 1.355 367 W HN 0.105 nan 8.180 nan 0.000 0.555 368 G N 0.140 108.566 108.800 -0.622 0.000 2.708 368 G HA2 0.608 4.568 3.960 -0.000 0.000 0.289 368 G HA3 0.608 4.568 3.960 -0.000 0.000 0.289 368 G C -2.280 172.275 174.900 -0.575 0.000 1.416 368 G CA -0.779 43.409 45.100 -1.519 0.000 0.829 368 G HN 0.491 nan 8.290 nan 0.000 0.480 369 V N 0.025 119.547 119.914 -0.653 0.000 2.841 369 V HA 0.831 4.951 4.120 -0.000 0.000 0.310 369 V C -1.335 174.412 176.094 -0.578 0.000 1.090 369 V CA -0.904 61.056 62.300 -0.567 0.000 0.930 369 V CB 1.824 33.222 31.823 -0.709 0.000 1.014 369 V HN 0.878 nan 8.190 nan 0.000 0.425 370 L N 5.833 126.723 121.223 -0.554 0.000 2.381 370 L HA 0.733 5.073 4.340 -0.000 0.000 0.274 370 L C -1.840 174.728 176.870 -0.502 0.000 0.988 370 L CA -0.254 54.365 54.840 -0.369 0.000 0.824 370 L CB 1.606 43.534 42.059 -0.219 0.000 1.263 370 L HN 0.624 nan 8.230 nan 0.000 0.410 371 F N 2.639 122.501 119.950 -0.146 0.000 2.520 371 F HA 0.750 5.277 4.527 -0.000 0.000 0.322 371 F C 0.711 176.215 175.800 -0.495 0.000 1.103 371 F CA -0.709 57.111 58.000 -0.301 0.000 0.926 371 F CB 2.241 41.040 39.000 -0.335 0.000 1.154 371 F HN 0.446 nan 8.300 nan 0.000 0.453 372 G N 2.163 110.810 108.800 -0.255 0.000 2.416 372 G HA2 0.676 4.636 3.960 -0.000 0.000 0.329 372 G HA3 0.676 4.636 3.960 -0.000 0.000 0.329 372 G C -1.904 172.805 174.900 -0.319 0.000 1.173 372 G CA -0.415 44.538 45.100 -0.245 0.000 0.929 372 G HN 0.297 nan 8.290 nan 0.000 0.475 373 F N 0.447 120.538 119.950 0.234 0.000 2.556 373 F HA 0.847 5.374 4.527 -0.000 0.000 0.314 373 F C 0.621 176.579 175.800 0.263 0.000 1.106 373 F CA -0.656 57.483 58.000 0.232 0.000 0.911 373 F CB 2.527 41.664 39.000 0.228 0.000 1.190 373 F HN 0.871 nan 8.300 nan 0.000 0.448 374 G N 1.160 110.273 108.800 0.522 0.000 2.494 374 G HA2 0.535 4.495 3.960 -0.000 0.000 0.308 374 G HA3 0.535 4.495 3.960 -0.000 0.000 0.308 374 G C -3.386 171.786 174.900 0.454 0.000 1.263 374 G CA -1.246 44.165 45.100 0.519 0.000 0.840 374 G HN 0.232 nan 8.290 nan 0.000 0.479 375 P HA 0.314 nan 4.420 nan 0.000 0.263 375 P C 0.811 178.250 177.300 0.233 0.000 1.175 375 P CA 2.062 65.340 63.100 0.295 0.000 0.761 375 P CB 0.872 32.733 31.700 0.268 0.000 0.794 376 G N 2.283 111.157 108.800 0.123 0.000 2.425 376 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.177 376 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.177 376 G C -0.019 174.900 174.900 0.031 0.000 0.999 376 G CA -0.571 44.563 45.100 0.057 0.000 0.723 376 G HN 0.585 nan 8.290 nan 0.000 0.491 377 L N 2.995 124.242 121.223 0.040 0.000 2.776 377 L HA 0.293 4.633 4.340 -0.000 0.000 0.283 377 L C 0.193 177.073 176.870 0.018 0.000 1.194 377 L CA 0.915 55.789 54.840 0.056 0.000 0.947 377 L CB 0.345 42.437 42.059 0.055 0.000 1.255 377 L HN 0.189 nan 8.230 nan 0.000 0.481 378 T N 6.771 121.320 114.554 -0.008 0.000 2.829 378 T HA 0.557 4.907 4.350 -0.000 0.000 0.282 378 T C -0.082 174.600 174.700 -0.031 0.000 0.990 378 T CA -0.285 61.706 62.100 -0.181 0.000 1.028 378 T CB 1.053 69.488 68.868 -0.723 0.000 0.951 378 T HN 0.371 nan 8.240 nan 0.000 0.460 379 I N 2.915 123.481 120.570 -0.008 0.000 2.389 379 I HA 0.326 4.496 4.170 -0.000 0.000 0.288 379 I C 0.101 176.246 176.117 0.048 0.000 0.999 379 I CA -0.819 60.566 61.300 0.141 0.000 1.129 379 I CB 1.588 39.715 38.000 0.212 0.000 1.288 379 I HN 0.390 nan 8.210 nan 0.000 0.444 380 E N 4.723 124.957 120.200 0.056 0.000 2.175 380 E HA 0.444 4.794 4.350 -0.000 0.000 0.278 380 E C -0.841 175.817 176.600 0.097 0.000 0.969 380 E CA -0.358 56.055 56.400 0.023 0.000 0.796 380 E CB 2.318 32.031 29.700 0.022 0.000 1.104 380 E HN 0.437 nan 8.360 nan 0.000 0.395 381 T N 1.594 116.166 114.554 0.031 0.000 2.824 381 T HA 0.432 4.782 4.350 -0.000 0.000 0.282 381 T C -0.423 174.197 174.700 -0.133 0.000 0.993 381 T CA -0.563 61.505 62.100 -0.054 0.000 0.967 381 T CB 1.366 70.316 68.868 0.137 0.000 0.960 381 T HN 0.086 nan 8.240 nan 0.000 0.441 382 V N 3.574 123.356 119.914 -0.219 0.000 2.483 382 V HA 0.406 4.526 4.120 -0.000 0.000 0.297 382 V C -0.144 175.855 176.094 -0.158 0.000 1.027 382 V CA -0.874 61.340 62.300 -0.144 0.000 0.855 382 V CB 1.934 33.673 31.823 -0.140 0.000 0.995 382 V HN 0.721 nan 8.190 nan 0.000 0.424 383 V N 6.786 126.676 119.914 -0.039 0.000 2.461 383 V HA 0.440 4.560 4.120 -0.000 0.000 0.275 383 V C -0.001 176.133 176.094 0.066 0.000 1.047 383 V CA -0.124 62.136 62.300 -0.066 0.000 0.955 383 V CB 1.224 32.947 31.823 -0.166 0.000 0.988 383 V HN 0.619 nan 8.190 nan 0.000 0.471 384 L N 5.182 126.443 121.223 0.063 0.000 2.333 384 L HA 0.703 5.043 4.340 -0.000 0.000 0.269 384 L C -0.047 176.929 176.870 0.177 0.000 1.010 384 L CA -0.753 54.162 54.840 0.126 0.000 0.818 384 L CB 2.052 44.169 42.059 0.096 0.000 1.306 384 L HN 0.534 nan 8.230 nan 0.000 0.430 385 R N 0.606 121.162 120.500 0.093 0.000 2.562 385 R HA 0.493 4.833 4.340 -0.000 0.000 0.298 385 R C -0.258 176.137 176.300 0.159 0.000 0.961 385 R CA -0.397 55.597 56.100 -0.177 0.000 0.881 385 R CB 1.843 31.773 30.300 -0.618 0.000 1.159 385 R HN 0.839 nan 8.270 nan 0.000 0.450 386 S N 1.724 117.550 115.700 0.210 0.000 2.641 386 S HA 0.397 4.867 4.470 -0.000 0.000 0.261 386 S C -0.097 174.437 174.600 -0.109 0.000 1.257 386 S CA -0.696 57.543 58.200 0.065 0.000 0.983 386 S CB 1.348 64.520 63.200 -0.047 0.000 0.990 386 S HN 0.284 nan 8.310 nan 0.000 0.572 387 V N 0.727 120.512 119.914 -0.216 0.000 2.680 387 V HA 0.703 4.823 4.120 -0.000 0.000 0.309 387 V C 0.468 176.466 176.094 -0.160 0.000 1.052 387 V CA -0.783 61.409 62.300 -0.180 0.000 0.908 387 V CB 1.432 33.132 31.823 -0.205 0.000 1.001 387 V HN 1.216 nan 8.190 nan 0.000 0.431 388 A N 5.100 127.853 122.820 -0.113 0.000 2.488 388 A HA 0.603 4.923 4.320 -0.000 0.000 0.249 388 A C 0.075 177.602 177.584 -0.094 0.000 1.083 388 A CA 0.207 52.191 52.037 -0.089 0.000 0.768 388 A CB -0.412 18.550 19.000 -0.062 0.000 1.017 388 A HN 0.924 nan 8.150 nan 0.000 0.496 389 I N 0.000 120.517 120.570 -0.088 0.000 2.984 389 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 389 I CA 0.000 61.250 61.300 -0.084 0.000 1.566 389 I CB 0.000 37.961 38.000 -0.066 0.000 1.214 389 I HN 0.000 nan 8.210 nan 0.000 0.494