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 2tys_1_B DATA FIRST_RESID 3 DATA SEQUENCE TLLNPYFGEF GGMYVPQILM PALNQLEEAF VRAQKDPEFQ AQFADLLKNY DATA SEQUENCE AGRPTALTKC QNITAGTRTT LYLKREDLLH GGAHTTNQVL GQALLAKRMG DATA SEQUENCE KSEIIAETGA GQHGVASALA SALLGLKCRI YMGAKDVERQ SPNVFRMRLM DATA SEQUENCE GAEVIPVHSG SATLKDACNE ALRDWSGSYE TAHYMLGTAA GPHPYPTIVR DATA SEQUENCE EFQRMIGEET KAQILDKEGR LPDAVIACVG GGSNAIGMFA DFINDTSVGL DATA SEQUENCE IGVEPGGHGI ETGEHGAPLK HGRVGIYFGM KAPMMQTADG QIEESYSISA DATA SEQUENCE GLDFPSVGPQ HAYLNSIGRA DYVSITDDEA LEAFKTLCRH EGIIPALESS DATA SEQUENCE HALAHALKMM REQPEKEQLL VVNLSGRGDK DIFTVHDILK ARGEI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.698 174.700 -0.004 0.000 1.109 3 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 3 T CB 0.000 68.859 68.868 -0.016 0.000 0.612 4 L N 0.061 121.302 121.223 0.030 0.000 2.209 4 L HA 0.373 4.712 4.340 -0.001 0.000 0.207 4 L C 0.455 177.338 176.870 0.021 0.000 1.094 4 L CA 0.634 55.486 54.840 0.020 0.000 0.790 4 L CB -0.143 41.932 42.059 0.026 0.000 0.932 4 L HN 0.476 nan 8.230 nan 0.000 0.447 5 L N -1.259 119.997 121.223 0.055 0.000 2.303 5 L HA 0.346 4.686 4.340 -0.001 0.000 0.266 5 L C -0.175 176.599 176.870 -0.160 0.000 1.011 5 L CA -0.887 53.969 54.840 0.027 0.000 0.818 5 L CB 1.148 43.316 42.059 0.183 0.000 1.326 5 L HN -0.131 nan 8.230 nan 0.000 0.435 6 N N 2.062 120.643 118.700 -0.198 0.000 2.420 6 N HA 0.156 4.895 4.740 -0.001 0.000 0.262 6 N C -1.895 173.265 175.510 -0.583 0.000 1.144 6 N CA -1.578 51.283 53.050 -0.316 0.000 0.952 6 N CB 1.169 39.516 38.487 -0.233 0.000 1.081 6 N HN 0.296 nan 8.380 nan 0.000 0.480 7 P HA 0.042 nan 4.420 nan 0.000 0.241 7 P C -0.734 176.132 177.300 -0.723 0.000 1.191 7 P CA 0.716 63.265 63.100 -0.917 0.000 0.771 7 P CB 0.058 31.284 31.700 -0.790 0.000 0.929 8 Y N -0.753 119.241 120.300 -0.510 0.000 2.468 8 Y HA 0.476 5.025 4.550 -0.001 0.000 0.342 8 Y C 0.055 175.551 175.900 -0.673 0.000 1.021 8 Y CA -0.978 56.888 58.100 -0.391 0.000 1.079 8 Y CB 1.380 39.713 38.460 -0.212 0.000 1.226 8 Y HN -0.316 nan 8.280 nan 0.000 0.460 9 F N 2.202 122.194 119.950 0.070 0.000 2.359 9 F HA 0.525 5.051 4.527 -0.000 0.000 0.370 9 F C 0.862 176.574 175.800 -0.147 0.000 1.077 9 F CA -0.371 57.511 58.000 -0.197 0.000 1.136 9 F CB 0.776 39.739 39.000 -0.062 0.000 1.387 9 F HN 0.790 nan 8.300 nan 0.000 0.468 10 G N 2.805 111.473 108.800 -0.220 0.000 2.565 10 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.295 10 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.295 10 G C 1.102 175.999 174.900 -0.005 0.000 1.165 10 G CA 0.523 45.633 45.100 0.017 0.000 0.977 10 G HN 0.688 nan 8.290 nan 0.000 0.546 11 E N 0.350 120.457 120.200 -0.155 0.000 2.479 11 E HA 0.350 4.699 4.350 -0.001 0.000 0.193 11 E C 0.171 176.695 176.600 -0.127 0.000 1.049 11 E CA -0.126 56.096 56.400 -0.297 0.000 0.870 11 E CB 0.035 29.414 29.700 -0.536 0.000 0.944 11 E HN 0.395 nan 8.360 nan 0.000 0.492 12 F N 0.734 120.905 119.950 0.368 0.000 2.425 12 F HA 0.633 5.160 4.527 -0.000 0.000 0.331 12 F C 1.206 177.206 175.800 0.332 0.000 1.085 12 F CA 0.228 58.435 58.000 0.346 0.000 1.028 12 F CB 1.932 41.099 39.000 0.279 0.000 1.177 12 F HN 0.116 nan 8.300 nan 0.000 0.487 13 G N 0.462 109.477 108.800 0.359 0.000 2.348 13 G HA2 0.445 4.405 3.960 -0.001 0.000 0.199 13 G HA3 0.445 4.405 3.960 -0.001 0.000 0.199 13 G C -0.084 174.676 174.900 -0.234 0.000 1.235 13 G CA -0.073 45.050 45.100 0.038 0.000 1.264 13 G HN 1.897 nan 8.290 nan 0.000 0.543 14 G N -1.161 107.131 108.800 -0.846 0.000 2.627 14 G HA2 0.332 4.292 3.960 -0.001 0.000 0.214 14 G HA3 0.332 4.292 3.960 -0.001 0.000 0.214 14 G C -0.108 174.645 174.900 -0.246 0.000 1.331 14 G CA 0.512 45.170 45.100 -0.736 0.000 0.891 14 G HN 1.661 nan 8.290 nan 0.000 0.539 15 M N 0.061 119.475 119.600 -0.309 0.000 2.067 15 M HA 0.329 4.809 4.480 -0.001 0.000 0.214 15 M C -1.278 174.867 176.300 -0.258 0.000 0.891 15 M CA -0.106 55.090 55.300 -0.173 0.000 0.697 15 M CB 1.431 33.956 32.600 -0.125 0.000 1.616 15 M HN 0.411 nan 8.290 nan 0.000 0.354 16 Y N 1.860 122.158 120.300 -0.003 0.000 2.736 16 Y HA 0.429 4.979 4.550 -0.000 0.000 0.339 16 Y C 0.363 176.265 175.900 0.003 0.000 1.301 16 Y CA -0.784 57.325 58.100 0.016 0.000 1.676 16 Y CB 0.072 38.557 38.460 0.042 0.000 1.725 16 Y HN 0.364 nan 8.280 nan 0.000 0.466 17 V N -1.280 118.669 119.914 0.059 0.000 3.001 17 V HA 0.766 4.886 4.120 -0.001 0.000 0.314 17 V C -2.649 173.446 176.094 0.002 0.000 1.099 17 V CA -3.281 59.039 62.300 0.034 0.000 0.989 17 V CB 1.642 33.474 31.823 0.015 0.000 1.040 17 V HN 0.118 nan 8.190 nan 0.000 0.434 18 P HA 0.150 nan 4.420 nan 0.000 0.265 18 P C 0.440 177.697 177.300 -0.073 0.000 1.187 18 P CA 0.171 63.255 63.100 -0.028 0.000 0.766 18 P CB 0.589 32.272 31.700 -0.028 0.000 0.820 19 Q N 2.727 122.486 119.800 -0.069 0.000 2.173 19 Q HA -0.204 4.136 4.340 -0.001 0.000 0.208 19 Q C 1.640 177.551 176.000 -0.148 0.000 0.989 19 Q CA 1.578 57.326 55.803 -0.091 0.000 0.872 19 Q CB -0.852 27.846 28.738 -0.067 0.000 0.909 19 Q HN 0.602 nan 8.270 nan 0.000 0.420 20 I N -0.726 119.742 120.570 -0.170 0.000 2.423 20 I HA -0.235 3.934 4.170 -0.001 0.000 0.254 20 I C 1.201 177.025 176.117 -0.489 0.000 1.151 20 I CA 0.927 62.059 61.300 -0.280 0.000 1.421 20 I CB 0.143 38.019 38.000 -0.207 0.000 1.079 20 I HN 0.279 nan 8.210 nan 0.000 0.431 21 L N -0.346 120.638 121.223 -0.398 0.000 2.529 21 L HA -0.033 4.307 4.340 -0.001 0.000 0.223 21 L C 2.278 178.945 176.870 -0.339 0.000 1.113 21 L CA -0.141 54.404 54.840 -0.492 0.000 0.861 21 L CB -0.229 41.621 42.059 -0.348 0.000 1.012 21 L HN 0.239 nan 8.230 nan 0.000 0.461 22 M N 0.244 119.704 119.600 -0.232 0.000 2.080 22 M HA -0.129 4.350 4.480 -0.001 0.000 0.260 22 M C -0.171 176.045 176.300 -0.140 0.000 1.068 22 M CA 2.099 57.311 55.300 -0.147 0.000 1.109 22 M CB -2.092 30.439 32.600 -0.115 0.000 1.342 22 M HN 0.046 nan 8.290 nan 0.000 0.405 23 P HA -0.089 nan 4.420 nan 0.000 0.215 23 P C 1.332 178.568 177.300 -0.107 0.000 1.153 23 P CA 2.030 65.049 63.100 -0.134 0.000 0.853 23 P CB -0.242 31.368 31.700 -0.151 0.000 0.788 24 A N -0.589 122.114 122.820 -0.195 0.000 1.902 24 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 24 A C 2.227 179.855 177.584 0.074 0.000 1.181 24 A CA 1.482 53.471 52.037 -0.080 0.000 0.623 24 A CB -1.664 17.104 19.000 -0.388 0.000 0.818 24 A HN 0.112 nan 8.150 nan 0.000 0.443 25 L N -0.288 120.954 121.223 0.031 0.000 2.056 25 L HA -0.184 4.155 4.340 -0.001 0.000 0.207 25 L C 2.318 179.180 176.870 -0.014 0.000 1.078 25 L CA 1.141 56.010 54.840 0.048 0.000 0.749 25 L CB -0.667 41.416 42.059 0.041 0.000 0.901 25 L HN 0.387 nan 8.230 nan 0.000 0.433 26 N N -0.121 118.569 118.700 -0.016 0.000 2.142 26 N HA -0.231 4.509 4.740 -0.001 0.000 0.186 26 N C 1.847 177.354 175.510 -0.006 0.000 1.023 26 N CA 1.195 54.237 53.050 -0.013 0.000 0.852 26 N CB -0.173 38.302 38.487 -0.020 0.000 0.998 26 N HN 0.459 nan 8.380 nan 0.000 0.424 27 Q N 0.567 120.373 119.800 0.010 0.000 2.050 27 Q HA -0.136 4.204 4.340 -0.001 0.000 0.202 27 Q C 2.108 178.124 176.000 0.026 0.000 0.980 27 Q CA 1.057 56.877 55.803 0.028 0.000 0.840 27 Q CB -0.115 28.658 28.738 0.058 0.000 0.898 27 Q HN 0.200 nan 8.270 nan 0.000 0.424 28 L N 1.374 122.618 121.223 0.036 0.000 2.012 28 L HA -0.192 4.148 4.340 -0.001 0.000 0.210 28 L C 2.253 179.090 176.870 -0.054 0.000 1.073 28 L CA 2.376 57.212 54.840 -0.005 0.000 0.748 28 L CB -0.743 41.302 42.059 -0.024 0.000 0.891 28 L HN 0.371 nan 8.230 nan 0.000 0.431 29 E N -0.684 119.467 120.200 -0.082 0.000 2.085 29 E HA -0.303 4.047 4.350 -0.001 0.000 0.194 29 E C 2.121 178.734 176.600 0.022 0.000 0.994 29 E CA 1.537 57.901 56.400 -0.061 0.000 0.801 29 E CB -0.170 29.495 29.700 -0.059 0.000 0.743 29 E HN 0.708 nan 8.360 nan 0.000 0.453 30 E N -0.253 119.946 120.200 -0.001 0.000 2.051 30 E HA -0.197 4.153 4.350 -0.001 0.000 0.192 30 E C 1.971 178.550 176.600 -0.035 0.000 0.991 30 E CA 0.958 57.350 56.400 -0.014 0.000 0.799 30 E CB -0.135 29.557 29.700 -0.013 0.000 0.748 30 E HN 0.347 nan 8.360 nan 0.000 0.449 31 A N 0.701 123.505 122.820 -0.026 0.000 1.902 31 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 31 A C 1.993 179.515 177.584 -0.104 0.000 1.181 31 A CA 1.405 53.407 52.037 -0.058 0.000 0.623 31 A CB -0.890 18.088 19.000 -0.036 0.000 0.818 31 A HN 0.495 nan 8.150 nan 0.000 0.443 32 F N 0.797 120.626 119.950 -0.203 0.000 2.102 32 F HA -0.157 4.369 4.527 -0.001 0.000 0.298 32 F C 2.250 177.918 175.800 -0.219 0.000 1.105 32 F CA 1.967 59.821 58.000 -0.244 0.000 1.239 32 F CB -0.532 38.309 39.000 -0.264 0.000 0.991 32 F HN 0.022 nan 8.300 nan 0.000 0.474 33 V N 1.200 120.945 119.914 -0.281 0.000 2.343 33 V HA -0.306 3.814 4.120 -0.001 0.000 0.247 33 V C 2.554 178.463 176.094 -0.309 0.000 1.051 33 V CA 2.329 64.432 62.300 -0.328 0.000 1.036 33 V CB -0.679 31.070 31.823 -0.124 0.000 0.654 33 V HN 0.302 nan 8.190 nan 0.000 0.451 34 R N 0.106 120.466 120.500 -0.234 0.000 2.066 34 R HA -0.099 4.240 4.340 -0.001 0.000 0.232 34 R C 2.482 178.626 176.300 -0.261 0.000 1.131 34 R CA 1.472 57.456 56.100 -0.193 0.000 0.955 34 R CB -0.699 29.521 30.300 -0.134 0.000 0.851 34 R HN 0.519 nan 8.270 nan 0.000 0.432 35 A N 1.239 123.812 122.820 -0.412 0.000 1.908 35 A HA -0.201 4.119 4.320 -0.001 0.000 0.218 35 A C 2.062 179.349 177.584 -0.496 0.000 1.181 35 A CA 1.256 52.889 52.037 -0.673 0.000 0.627 35 A CB -0.353 17.835 19.000 -1.353 0.000 0.818 35 A HN 0.217 nan 8.150 nan 0.000 0.445 36 Q N -0.195 119.310 119.800 -0.492 0.000 2.226 36 Q HA -0.124 4.215 4.340 -0.001 0.000 0.204 36 Q C 1.420 177.339 176.000 -0.135 0.000 0.975 36 Q CA 1.608 57.225 55.803 -0.311 0.000 0.866 36 Q CB -0.219 28.208 28.738 -0.517 0.000 0.915 36 Q HN 0.763 nan 8.270 nan 0.000 0.440 37 K N 0.220 120.534 120.400 -0.145 0.000 2.374 37 K HA 0.038 4.358 4.320 -0.001 0.000 0.196 37 K C 0.002 176.587 176.600 -0.026 0.000 1.023 37 K CA -0.097 56.147 56.287 -0.071 0.000 1.103 37 K CB 0.532 32.983 32.500 -0.080 0.000 0.848 37 K HN -0.052 nan 8.250 nan 0.000 0.528 38 D N 1.840 122.231 120.400 -0.015 0.000 2.380 38 D HA 0.075 4.714 4.640 -0.001 0.000 0.230 38 D C -1.635 174.735 176.300 0.117 0.000 1.154 38 D CA -2.591 51.435 54.000 0.044 0.000 0.859 38 D CB 1.469 42.290 40.800 0.035 0.000 1.045 38 D HN -0.118 nan 8.370 nan 0.000 0.495 39 P HA -0.145 nan 4.420 nan 0.000 0.218 39 P C 0.756 178.110 177.300 0.091 0.000 1.148 39 P CA 0.958 64.107 63.100 0.081 0.000 0.822 39 P CB 0.631 32.360 31.700 0.048 0.000 0.784 40 E N -0.780 119.475 120.200 0.092 0.000 2.110 40 E HA -0.132 4.218 4.350 -0.001 0.000 0.193 40 E C 1.820 178.481 176.600 0.102 0.000 0.988 40 E CA 0.904 57.351 56.400 0.078 0.000 0.804 40 E CB -1.161 28.581 29.700 0.070 0.000 0.745 40 E HN 0.279 nan 8.360 nan 0.000 0.458 41 F N 1.282 121.240 119.950 0.012 0.000 2.113 41 F HA -0.184 4.343 4.527 -0.000 0.000 0.297 41 F C 2.036 177.874 175.800 0.062 0.000 1.103 41 F CA 1.156 59.164 58.000 0.014 0.000 1.248 41 F CB 0.090 39.083 39.000 -0.011 0.000 0.999 41 F HN -0.085 nan 8.300 nan 0.000 0.475 42 Q N 0.804 120.751 119.800 0.244 0.000 2.096 42 Q HA -0.176 4.164 4.340 -0.001 0.000 0.204 42 Q C 2.512 178.549 176.000 0.062 0.000 0.982 42 Q CA 1.566 57.487 55.803 0.196 0.000 0.850 42 Q CB -1.188 27.669 28.738 0.198 0.000 0.901 42 Q HN 0.566 nan 8.270 nan 0.000 0.422 43 A N 0.811 123.649 122.820 0.029 0.000 1.877 43 A HA -0.236 4.084 4.320 -0.001 0.000 0.216 43 A C 2.124 179.681 177.584 -0.046 0.000 1.186 43 A CA 1.698 53.731 52.037 -0.006 0.000 0.620 43 A CB -0.600 18.401 19.000 0.003 0.000 0.822 43 A HN 0.400 nan 8.150 nan 0.000 0.443 44 Q N -1.950 117.800 119.800 -0.083 0.000 2.079 44 Q HA -0.164 4.176 4.340 -0.001 0.000 0.200 44 Q C 1.898 177.828 176.000 -0.117 0.000 0.974 44 Q CA 1.628 57.360 55.803 -0.118 0.000 0.840 44 Q CB -0.246 28.398 28.738 -0.157 0.000 0.898 44 Q HN 0.634 nan 8.270 nan 0.000 0.430 45 F N 0.761 120.463 119.950 -0.412 0.000 2.075 45 F HA -0.162 4.365 4.527 -0.000 0.000 0.297 45 F C 2.068 177.747 175.800 -0.203 0.000 1.113 45 F CA 1.516 59.272 58.000 -0.406 0.000 1.218 45 F CB -0.957 37.704 39.000 -0.565 0.000 0.984 45 F HN 0.112 nan 8.300 nan 0.000 0.472 46 A N -0.317 122.381 122.820 -0.205 0.000 1.940 46 A HA -0.258 4.061 4.320 -0.001 0.000 0.219 46 A C 2.248 179.736 177.584 -0.159 0.000 1.176 46 A CA 1.976 53.873 52.037 -0.232 0.000 0.631 46 A CB -1.250 17.681 19.000 -0.115 0.000 0.814 46 A HN 0.566 nan 8.150 nan 0.000 0.446 47 D N -0.184 120.154 120.400 -0.104 0.000 2.097 47 D HA -0.118 4.522 4.640 -0.001 0.000 0.195 47 D C 1.960 178.231 176.300 -0.048 0.000 0.989 47 D CA 1.296 55.257 54.000 -0.066 0.000 0.827 47 D CB -0.034 40.734 40.800 -0.053 0.000 0.966 47 D HN 0.463 nan 8.370 nan 0.000 0.456 48 L N 0.488 121.679 121.223 -0.054 0.000 2.093 48 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 48 L C 2.745 179.637 176.870 0.038 0.000 1.085 48 L CA 0.440 55.289 54.840 0.015 0.000 0.755 48 L CB -0.265 41.797 42.059 0.005 0.000 0.904 48 L HN 0.106 nan 8.230 nan 0.000 0.435 49 L N -0.667 120.488 121.223 -0.113 0.000 2.017 49 L HA -0.217 4.123 4.340 -0.001 0.000 0.208 49 L C 2.789 179.616 176.870 -0.072 0.000 1.073 49 L CA 1.322 56.076 54.840 -0.144 0.000 0.745 49 L CB -0.480 41.367 42.059 -0.354 0.000 0.894 49 L HN 0.212 nan 8.230 nan 0.000 0.432 50 K N -0.047 120.308 120.400 -0.076 0.000 1.991 50 K HA -0.086 4.234 4.320 -0.001 0.000 0.207 50 K C 1.794 178.382 176.600 -0.020 0.000 1.045 50 K CA 1.243 57.501 56.287 -0.049 0.000 0.937 50 K CB -0.093 32.375 32.500 -0.053 0.000 0.720 50 K HN 0.323 nan 8.250 nan 0.000 0.438 51 N N -0.632 118.070 118.700 0.003 0.000 2.415 51 N HA -0.097 4.642 4.740 -0.001 0.000 0.176 51 N C 1.441 176.993 175.510 0.070 0.000 1.042 51 N CA 0.683 53.746 53.050 0.022 0.000 0.902 51 N CB 0.181 38.678 38.487 0.016 0.000 0.986 51 N HN 0.234 nan 8.380 nan 0.000 0.447 52 Y N 0.540 120.804 120.300 -0.060 0.000 2.609 52 Y HA 0.415 4.965 4.550 -0.000 0.000 0.281 52 Y C 2.084 177.957 175.900 -0.046 0.000 1.132 52 Y CA 0.541 58.601 58.100 -0.066 0.000 1.264 52 Y CB -0.149 38.288 38.460 -0.039 0.000 1.325 52 Y HN -0.054 nan 8.280 nan 0.000 0.514 53 A N -0.347 122.458 122.820 -0.025 0.000 1.984 53 A HA 0.380 4.700 4.320 -0.001 0.000 0.214 53 A C 1.680 179.237 177.584 -0.045 0.000 1.173 53 A CA 1.039 53.048 52.037 -0.047 0.000 0.673 53 A CB -0.949 18.076 19.000 0.042 0.000 0.830 53 A HN 0.993 nan 8.150 nan 0.000 0.453 54 G N -0.677 108.097 108.800 -0.044 0.000 2.167 54 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.194 54 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.194 54 G C -0.002 174.884 174.900 -0.023 0.000 1.027 54 G CA -0.079 44.999 45.100 -0.037 0.000 0.717 54 G HN 0.522 nan 8.290 nan 0.000 0.501 55 R N 0.418 120.900 120.500 -0.029 0.000 2.531 55 R HA 0.467 4.807 4.340 -0.001 0.000 0.273 55 R C -2.288 173.994 176.300 -0.029 0.000 1.070 55 R CA -1.401 54.681 56.100 -0.029 0.000 1.112 55 R CB 0.902 31.171 30.300 -0.052 0.000 1.049 55 R HN 0.171 nan 8.270 nan 0.000 0.508 56 P HA 0.061 nan 4.420 nan 0.000 0.282 56 P C -0.402 176.900 177.300 0.004 0.000 1.249 56 P CA -0.428 62.668 63.100 -0.008 0.000 0.806 56 P CB 0.873 32.570 31.700 -0.005 0.000 0.984 57 T N -0.733 113.830 114.554 0.015 0.000 2.904 57 T HA 0.574 4.924 4.350 -0.001 0.000 0.290 57 T C 0.497 175.216 174.700 0.031 0.000 1.018 57 T CA -0.718 61.396 62.100 0.024 0.000 1.075 57 T CB 0.445 69.334 68.868 0.035 0.000 0.986 57 T HN 0.492 nan 8.240 nan 0.000 0.523 58 A N 1.619 124.459 122.820 0.034 0.000 2.386 58 A HA 0.566 4.885 4.320 -0.001 0.000 0.246 58 A C -0.147 177.476 177.584 0.066 0.000 1.089 58 A CA -0.701 51.363 52.037 0.045 0.000 0.790 58 A CB -0.068 18.957 19.000 0.041 0.000 1.042 58 A HN 0.929 nan 8.150 nan 0.000 0.497 59 L N 1.226 122.502 121.223 0.088 0.000 2.366 59 L HA 0.415 4.755 4.340 -0.001 0.000 0.266 59 L C -0.206 176.803 176.870 0.233 0.000 1.010 59 L CA 0.274 55.198 54.840 0.140 0.000 0.879 59 L CB 1.313 43.421 42.059 0.082 0.000 1.228 59 L HN 0.646 nan 8.230 nan 0.000 0.439 60 T N 3.790 118.458 114.554 0.191 0.000 2.806 60 T HA 0.249 4.599 4.350 -0.001 0.000 0.290 60 T C -0.173 174.551 174.700 0.041 0.000 0.966 60 T CA -0.339 61.830 62.100 0.115 0.000 1.060 60 T CB 0.861 69.756 68.868 0.044 0.000 0.927 60 T HN 0.420 nan 8.240 nan 0.000 0.485 61 K N 2.656 122.966 120.400 -0.150 0.000 2.227 61 K HA 0.326 4.645 4.320 -0.001 0.000 0.280 61 K C -0.381 176.045 176.600 -0.289 0.000 1.041 61 K CA -0.674 55.264 56.287 -0.580 0.000 0.905 61 K CB 0.301 32.359 32.500 -0.737 0.000 1.068 61 K HN 0.643 nan 8.250 nan 0.000 0.470 62 C N 4.230 123.376 119.300 -0.257 0.000 2.642 62 C HA 0.050 4.510 4.460 -0.001 0.000 0.420 62 C C 1.518 176.429 174.990 -0.133 0.000 1.349 62 C CA -0.565 58.369 59.018 -0.140 0.000 1.821 62 C CB 0.422 28.100 27.740 -0.103 0.000 2.637 62 C HN 0.855 nan 8.230 nan 0.000 0.605 63 Q N 2.017 121.767 119.800 -0.083 0.000 2.324 63 Q HA 0.033 4.373 4.340 -0.001 0.000 0.207 63 Q C 1.145 177.116 176.000 -0.048 0.000 0.928 63 Q CA 1.014 56.778 55.803 -0.065 0.000 0.890 63 Q CB 0.014 28.726 28.738 -0.043 0.000 1.001 63 Q HN 0.738 nan 8.270 nan 0.000 0.517 64 N N 0.793 119.472 118.700 -0.034 0.000 2.564 64 N HA 0.074 4.814 4.740 -0.001 0.000 0.202 64 N C 2.006 177.477 175.510 -0.066 0.000 1.052 64 N CA 0.442 53.475 53.050 -0.030 0.000 0.872 64 N CB 0.522 39.026 38.487 0.028 0.000 1.303 64 N HN 0.256 nan 8.380 nan 0.000 0.440 65 I N 0.644 121.176 120.570 -0.062 0.000 2.850 65 I HA -0.055 4.115 4.170 -0.001 0.000 0.266 65 I C 1.430 177.495 176.117 -0.087 0.000 1.257 65 I CA 1.296 62.541 61.300 -0.092 0.000 1.465 65 I CB -0.587 37.379 38.000 -0.056 0.000 1.091 65 I HN -0.038 nan 8.210 nan 0.000 0.467 66 T N -1.173 113.336 114.554 -0.075 0.000 3.086 66 T HA 0.517 4.867 4.350 -0.001 0.000 0.250 66 T C 0.958 175.620 174.700 -0.063 0.000 1.074 66 T CA 0.092 62.152 62.100 -0.067 0.000 0.988 66 T CB -0.297 68.532 68.868 -0.064 0.000 0.988 66 T HN 0.397 nan 8.240 nan 0.000 0.530 67 A N 0.846 123.625 122.820 -0.068 0.000 2.567 67 A HA 0.493 4.812 4.320 -0.001 0.000 0.240 67 A C 1.694 179.245 177.584 -0.055 0.000 1.053 67 A CA 0.374 52.376 52.037 -0.059 0.000 0.755 67 A CB -1.138 17.825 19.000 -0.063 0.000 0.978 67 A HN 1.568 nan 8.150 nan 0.000 0.507 68 G N 1.405 110.179 108.800 -0.043 0.000 2.143 68 G HA2 -0.048 3.912 3.960 -0.001 0.000 0.249 68 G HA3 -0.048 3.912 3.960 -0.001 0.000 0.249 68 G C 0.445 175.323 174.900 -0.036 0.000 0.981 68 G CA 1.148 46.226 45.100 -0.038 0.000 0.665 68 G HN 2.515 nan 8.290 nan 0.000 0.528 69 T N -3.877 110.655 114.554 -0.037 0.000 2.838 69 T HA 0.731 5.081 4.350 -0.001 0.000 0.292 69 T C 0.581 175.263 174.700 -0.030 0.000 1.113 69 T CA -0.726 61.354 62.100 -0.034 0.000 1.008 69 T CB 1.668 70.512 68.868 -0.041 0.000 1.259 69 T HN 0.044 nan 8.240 nan 0.000 0.520 70 R N 0.437 120.922 120.500 -0.026 0.000 2.552 70 R HA 0.246 4.586 4.340 -0.001 0.000 0.314 70 R C -0.130 176.159 176.300 -0.018 0.000 1.041 70 R CA -0.218 55.870 56.100 -0.020 0.000 1.076 70 R CB 0.155 30.446 30.300 -0.015 0.000 1.290 70 R HN 0.628 nan 8.270 nan 0.000 0.563 71 T N 1.262 115.801 114.554 -0.025 0.000 2.845 71 T HA 0.233 4.582 4.350 -0.001 0.000 0.288 71 T C 0.165 174.850 174.700 -0.024 0.000 0.980 71 T CA 0.219 62.306 62.100 -0.022 0.000 1.071 71 T CB 1.984 70.833 68.868 -0.031 0.000 0.941 71 T HN -0.097 nan 8.240 nan 0.000 0.487 72 T N 3.967 118.517 114.554 -0.006 0.000 2.791 72 T HA 0.484 4.834 4.350 -0.001 0.000 0.288 72 T C -0.837 173.868 174.700 0.009 0.000 0.999 72 T CA -0.548 61.544 62.100 -0.012 0.000 0.952 72 T CB 0.607 69.501 68.868 0.042 0.000 0.938 72 T HN 0.263 nan 8.240 nan 0.000 0.444 73 L N 4.771 125.956 121.223 -0.063 0.000 2.313 73 L HA 0.629 4.968 4.340 -0.001 0.000 0.283 73 L C -1.607 175.205 176.870 -0.096 0.000 1.013 73 L CA -0.698 54.127 54.840 -0.024 0.000 0.816 73 L CB 0.647 42.685 42.059 -0.035 0.000 1.236 73 L HN 0.567 nan 8.230 nan 0.000 0.419 74 Y N 4.640 124.940 120.300 -0.000 0.000 2.468 74 Y HA 0.654 5.204 4.550 -0.001 0.000 0.342 74 Y C -0.562 175.346 175.900 0.012 0.000 1.021 74 Y CA -0.646 57.459 58.100 0.008 0.000 1.079 74 Y CB 1.955 40.424 38.460 0.014 0.000 1.226 74 Y HN 0.375 nan 8.280 nan 0.000 0.460 75 L N 3.349 124.680 121.223 0.181 0.000 2.325 75 L HA 0.453 4.792 4.340 -0.001 0.000 0.281 75 L C -0.662 176.278 176.870 0.117 0.000 1.004 75 L CA -1.193 53.713 54.840 0.110 0.000 0.823 75 L CB 1.597 43.691 42.059 0.058 0.000 1.236 75 L HN 0.387 nan 8.230 nan 0.000 0.415 76 K N 3.782 124.241 120.400 0.099 0.000 2.310 76 K HA 0.168 4.488 4.320 -0.001 0.000 0.290 76 K C -0.027 176.615 176.600 0.070 0.000 1.077 76 K CA -0.170 56.170 56.287 0.088 0.000 0.922 76 K CB 0.429 32.982 32.500 0.088 0.000 1.057 76 K HN 0.279 nan 8.250 nan 0.000 0.479 77 R N 4.437 124.976 120.500 0.064 0.000 4.164 77 R HA 0.031 4.371 4.340 -0.001 0.000 0.195 77 R C -0.156 176.174 176.300 0.051 0.000 1.712 77 R CA -0.046 56.084 56.100 0.051 0.000 1.457 77 R CB 0.007 30.332 30.300 0.042 0.000 1.387 77 R HN 0.657 nan 8.270 nan 0.000 0.785 78 E N 0.975 121.212 120.200 0.062 0.000 2.427 78 E HA -0.121 4.229 4.350 -0.001 0.000 0.196 78 E C 1.034 177.674 176.600 0.068 0.000 1.028 78 E CA 0.576 57.022 56.400 0.077 0.000 0.864 78 E CB 0.222 29.991 29.700 0.115 0.000 0.813 78 E HN 0.524 nan 8.360 nan 0.000 0.514 79 D N 0.302 120.734 120.400 0.053 0.000 2.310 79 D HA -0.156 4.484 4.640 -0.001 0.000 0.212 79 D C 1.670 177.986 176.300 0.026 0.000 0.965 79 D CA 0.434 54.457 54.000 0.039 0.000 0.879 79 D CB -0.216 40.599 40.800 0.026 0.000 0.921 79 D HN 0.252 nan 8.370 nan 0.000 0.510 80 L N -0.340 120.898 121.223 0.026 0.000 2.567 80 L HA 0.156 4.496 4.340 -0.001 0.000 0.225 80 L C 0.848 177.729 176.870 0.018 0.000 1.119 80 L CA -0.434 54.417 54.840 0.018 0.000 0.871 80 L CB 0.007 42.075 42.059 0.015 0.000 1.036 80 L HN 0.008 nan 8.230 nan 0.000 0.459 81 L N 0.157 121.393 121.223 0.023 0.000 2.426 81 L HA 0.063 4.403 4.340 -0.001 0.000 0.271 81 L C 0.560 177.441 176.870 0.018 0.000 1.169 81 L CA 0.009 54.861 54.840 0.020 0.000 0.836 81 L CB 0.246 42.320 42.059 0.025 0.000 1.112 81 L HN 0.049 nan 8.230 nan 0.000 0.465 82 H N 3.491 122.501 119.070 -0.100 0.000 3.125 82 H HA 0.351 4.906 4.556 -0.001 0.000 0.310 82 H C 1.017 176.285 175.328 -0.100 0.000 0.980 82 H CA 0.790 56.750 56.048 -0.148 0.000 1.422 82 H CB 0.316 29.894 29.762 -0.307 0.000 1.432 82 H HN 0.746 nan 8.280 nan 0.000 0.577 83 G N 2.553 111.114 108.800 -0.398 0.000 2.313 83 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.215 83 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.215 83 G C 1.145 175.968 174.900 -0.127 0.000 1.023 83 G CA 0.517 45.418 45.100 -0.332 0.000 0.626 83 G HN 1.844 nan 8.290 nan 0.000 0.503 84 G N -0.772 107.984 108.800 -0.072 0.000 2.168 84 G HA2 0.462 4.422 3.960 -0.001 0.000 0.197 84 G HA3 0.462 4.422 3.960 -0.001 0.000 0.197 84 G C 0.483 175.388 174.900 0.008 0.000 0.997 84 G CA 0.994 46.084 45.100 -0.016 0.000 0.658 84 G HN 2.564 nan 8.290 nan 0.000 0.513 85 A N -0.858 121.959 122.820 -0.004 0.000 2.601 85 A HA 0.700 5.020 4.320 -0.001 0.000 0.291 85 A C 0.853 178.439 177.584 0.002 0.000 1.075 85 A CA 0.555 52.615 52.037 0.039 0.000 0.671 85 A CB -0.071 18.947 19.000 0.030 0.000 1.277 85 A HN 1.222 nan 8.150 nan 0.000 0.417 86 H N 0.209 119.297 119.070 0.031 0.000 2.489 86 H HA -0.152 4.404 4.556 -0.001 0.000 0.295 86 H C 1.590 176.956 175.328 0.063 0.000 1.082 86 H CA 2.340 58.415 56.048 0.044 0.000 1.295 86 H CB -1.273 28.514 29.762 0.041 0.000 1.380 86 H HN 0.786 nan 8.280 nan 0.000 0.548 87 T N -1.338 112.767 114.554 -0.748 0.000 2.822 87 T HA -0.180 4.170 4.350 -0.001 0.000 0.270 87 T C 1.859 176.501 174.700 -0.096 0.000 1.064 87 T CA 1.857 63.697 62.100 -0.433 0.000 1.131 87 T CB -1.050 67.655 68.868 -0.271 0.000 0.858 87 T HN 0.393 nan 8.240 nan 0.000 0.483 88 T N 2.253 116.765 114.554 -0.071 0.000 2.833 88 T HA -0.091 4.259 4.350 -0.001 0.000 0.269 88 T C 2.013 176.759 174.700 0.078 0.000 1.054 88 T CA 1.175 63.275 62.100 0.000 0.000 1.135 88 T CB -0.433 68.419 68.868 -0.026 0.000 0.869 88 T HN 0.490 nan 8.240 nan 0.000 0.466 89 N N 1.977 120.735 118.700 0.096 0.000 2.025 89 N HA -0.169 4.571 4.740 -0.001 0.000 0.194 89 N C 2.104 177.779 175.510 0.275 0.000 1.044 89 N CA 1.860 55.008 53.050 0.164 0.000 0.851 89 N CB -0.539 38.051 38.487 0.172 0.000 1.036 89 N HN 0.655 nan 8.380 nan 0.000 0.422 90 Q N 0.633 120.592 119.800 0.264 0.000 2.172 90 Q HA 0.066 4.406 4.340 -0.001 0.000 0.200 90 Q C 1.819 177.970 176.000 0.251 0.000 0.964 90 Q CA 0.956 56.961 55.803 0.336 0.000 0.855 90 Q CB -0.498 28.435 28.738 0.326 0.000 0.918 90 Q HN 0.032 nan 8.270 nan 0.000 0.444 91 V N 1.115 121.143 119.914 0.191 0.000 2.407 91 V HA -0.231 3.888 4.120 -0.001 0.000 0.248 91 V C 2.284 178.438 176.094 0.101 0.000 1.055 91 V CA 1.633 64.019 62.300 0.144 0.000 1.049 91 V CB -0.551 31.315 31.823 0.072 0.000 0.662 91 V HN 0.410 nan 8.190 nan 0.000 0.455 92 L N 0.186 121.483 121.223 0.122 0.000 2.046 92 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 92 L C 2.627 179.456 176.870 -0.069 0.000 1.077 92 L CA 1.782 56.687 54.840 0.108 0.000 0.747 92 L CB -1.149 41.044 42.059 0.224 0.000 0.896 92 L HN 0.470 nan 8.230 nan 0.000 0.432 93 G N -1.141 107.465 108.800 -0.324 0.000 2.414 93 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.215 93 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.215 93 G C 1.502 176.209 174.900 -0.322 0.000 1.188 93 G CA 0.215 44.592 45.100 -1.206 0.000 0.783 93 G HN 0.327 nan 8.290 nan 0.000 0.537 94 Q N 0.098 119.928 119.800 0.050 0.000 2.124 94 Q HA -0.053 4.287 4.340 -0.001 0.000 0.202 94 Q C 3.032 179.073 176.000 0.068 0.000 0.977 94 Q CA 1.192 57.122 55.803 0.212 0.000 0.850 94 Q CB -0.251 28.680 28.738 0.321 0.000 0.901 94 Q HN 0.477 nan 8.270 nan 0.000 0.429 95 A N 0.888 123.738 122.820 0.049 0.000 1.902 95 A HA -0.153 4.167 4.320 -0.001 0.000 0.217 95 A C 2.052 179.638 177.584 0.002 0.000 1.181 95 A CA 1.012 53.066 52.037 0.027 0.000 0.623 95 A CB -0.629 18.385 19.000 0.024 0.000 0.818 95 A HN 0.289 nan 8.150 nan 0.000 0.443 96 L N -0.696 120.525 121.223 -0.003 0.000 2.131 96 L HA -0.153 4.187 4.340 -0.001 0.000 0.210 96 L C 2.522 179.486 176.870 0.157 0.000 1.092 96 L CA 0.806 55.676 54.840 0.050 0.000 0.759 96 L CB -0.462 41.551 42.059 -0.077 0.000 0.903 96 L HN 0.392 nan 8.230 nan 0.000 0.435 97 L N -0.595 120.707 121.223 0.132 0.000 2.027 97 L HA -0.167 4.173 4.340 -0.001 0.000 0.206 97 L C 2.919 179.733 176.870 -0.095 0.000 1.074 97 L CA 1.091 55.949 54.840 0.031 0.000 0.745 97 L CB -0.703 41.368 42.059 0.020 0.000 0.898 97 L HN 0.234 nan 8.230 nan 0.000 0.433 98 A N 0.297 123.001 122.820 -0.194 0.000 1.873 98 A HA -0.256 4.064 4.320 -0.001 0.000 0.218 98 A C 2.325 179.891 177.584 -0.030 0.000 1.193 98 A CA 1.897 53.823 52.037 -0.184 0.000 0.629 98 A CB -0.442 18.494 19.000 -0.107 0.000 0.826 98 A HN 0.306 nan 8.150 nan 0.000 0.447 99 K N -1.001 119.398 120.400 -0.002 0.000 2.057 99 K HA -0.126 4.193 4.320 -0.001 0.000 0.207 99 K C 2.302 178.918 176.600 0.026 0.000 1.049 99 K CA 1.487 57.785 56.287 0.019 0.000 0.931 99 K CB -0.186 32.325 32.500 0.019 0.000 0.714 99 K HN 0.370 nan 8.250 nan 0.000 0.440 100 R N 0.258 120.777 120.500 0.031 0.000 2.148 100 R HA 0.031 4.371 4.340 -0.001 0.000 0.227 100 R C 1.904 178.214 176.300 0.017 0.000 1.103 100 R CA 1.046 57.165 56.100 0.032 0.000 0.983 100 R CB 0.056 30.380 30.300 0.040 0.000 0.874 100 R HN 0.173 nan 8.270 nan 0.000 0.451 101 M N -0.994 118.614 119.600 0.013 0.000 2.495 101 M HA 0.172 4.652 4.480 -0.001 0.000 0.237 101 M C 0.724 177.052 176.300 0.047 0.000 1.131 101 M CA 0.467 55.784 55.300 0.029 0.000 1.032 101 M CB 1.086 33.707 32.600 0.036 0.000 1.513 101 M HN 0.342 nan 8.290 nan 0.000 0.488 102 G N 1.762 110.586 108.800 0.040 0.000 2.198 102 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.260 102 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.260 102 G C -0.153 174.783 174.900 0.060 0.000 1.025 102 G CA 0.038 45.163 45.100 0.043 0.000 0.769 102 G HN 0.322 nan 8.290 nan 0.000 0.507 103 K N 0.317 120.763 120.400 0.076 0.000 2.144 103 K HA 0.569 4.889 4.320 -0.001 0.000 0.270 103 K C 1.301 177.953 176.600 0.087 0.000 1.005 103 K CA 0.192 56.545 56.287 0.110 0.000 0.932 103 K CB 1.551 34.157 32.500 0.178 0.000 1.021 103 K HN 0.504 nan 8.250 nan 0.000 0.462 104 S N 0.010 115.762 115.700 0.087 0.000 2.578 104 S HA 0.142 4.611 4.470 -0.001 0.000 0.228 104 S C 0.009 174.651 174.600 0.070 0.000 1.022 104 S CA -0.392 57.846 58.200 0.064 0.000 0.967 104 S CB 0.363 63.591 63.200 0.047 0.000 0.914 104 S HN 0.591 nan 8.310 nan 0.000 0.515 105 E N 0.774 121.033 120.200 0.099 0.000 2.336 105 E HA 0.604 4.954 4.350 -0.001 0.000 0.267 105 E C -1.352 175.327 176.600 0.131 0.000 0.906 105 E CA -0.985 55.473 56.400 0.097 0.000 0.781 105 E CB 1.671 31.427 29.700 0.094 0.000 1.261 105 E HN 0.116 nan 8.360 nan 0.000 0.436 106 I N 2.347 122.978 120.570 0.101 0.000 2.545 106 I HA 0.436 4.605 4.170 -0.001 0.000 0.292 106 I C -0.506 175.659 176.117 0.080 0.000 1.040 106 I CA -0.604 60.758 61.300 0.104 0.000 1.068 106 I CB 1.536 39.584 38.000 0.080 0.000 1.251 106 I HN 0.501 nan 8.210 nan 0.000 0.424 107 I N 4.503 125.127 120.570 0.090 0.000 2.474 107 I HA 0.783 4.953 4.170 -0.001 0.000 0.294 107 I C -0.058 176.179 176.117 0.199 0.000 1.005 107 I CA -0.427 60.956 61.300 0.139 0.000 1.113 107 I CB 2.140 40.231 38.000 0.151 0.000 1.289 107 I HN 0.688 nan 8.210 nan 0.000 0.436 108 A N 4.897 127.845 122.820 0.212 0.000 2.606 108 A HA 0.786 5.105 4.320 -0.001 0.000 0.293 108 A C -1.377 176.377 177.584 0.283 0.000 1.082 108 A CA -0.618 51.566 52.037 0.246 0.000 0.685 108 A CB 1.889 20.933 19.000 0.074 0.000 1.284 108 A HN 0.633 nan 8.150 nan 0.000 0.408 109 E N 0.405 120.782 120.200 0.295 0.000 2.263 109 E HA 0.825 5.175 4.350 -0.001 0.000 0.264 109 E C -1.022 175.674 176.600 0.160 0.000 0.923 109 E CA -0.723 55.798 56.400 0.203 0.000 0.802 109 E CB 1.991 31.765 29.700 0.124 0.000 1.228 109 E HN 0.608 nan 8.360 nan 0.000 0.417 110 T N -0.298 114.306 114.554 0.084 0.000 2.885 110 T HA 0.591 4.941 4.350 -0.001 0.000 0.322 110 T C -0.161 174.547 174.700 0.014 0.000 1.387 110 T CA 0.075 62.208 62.100 0.054 0.000 1.041 110 T CB 1.334 70.238 68.868 0.060 0.000 1.287 110 T HN 0.534 nan 8.240 nan 0.000 0.491 111 G N 0.712 109.511 108.800 -0.001 0.000 2.906 111 G HA2 0.435 4.395 3.960 -0.001 0.000 0.200 111 G HA3 0.435 4.395 3.960 -0.001 0.000 0.200 111 G C 1.501 176.405 174.900 0.007 0.000 1.101 111 G CA 0.738 45.835 45.100 -0.006 0.000 0.760 111 G HN 0.908 nan 8.290 nan 0.000 0.694 112 A N -0.046 122.781 122.820 0.012 0.000 2.119 112 A HA 0.420 4.739 4.320 -0.001 0.000 0.216 112 A C 2.152 179.757 177.584 0.034 0.000 1.152 112 A CA 1.649 53.702 52.037 0.027 0.000 0.708 112 A CB -0.589 18.432 19.000 0.034 0.000 0.805 112 A HN 1.751 nan 8.150 nan 0.000 0.460 113 G N -1.777 107.039 108.800 0.026 0.000 2.179 113 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.260 113 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.260 113 G C 0.939 175.845 174.900 0.010 0.000 0.977 113 G CA 0.672 45.783 45.100 0.019 0.000 0.641 113 G HN 0.398 nan 8.290 nan 0.000 0.533 114 Q N -0.654 119.156 119.800 0.017 0.000 2.187 114 Q HA 0.015 4.355 4.340 -0.001 0.000 0.199 114 Q C 1.961 177.952 176.000 -0.015 0.000 0.957 114 Q CA 1.783 57.582 55.803 -0.006 0.000 0.857 114 Q CB -0.184 28.552 28.738 -0.005 0.000 0.929 114 Q HN 0.810 nan 8.270 nan 0.000 0.453 115 H N 0.091 119.114 119.070 -0.079 0.000 2.395 115 H HA 0.005 4.561 4.556 -0.001 0.000 0.299 115 H C 1.891 177.184 175.328 -0.058 0.000 1.070 115 H CA 1.720 57.717 56.048 -0.086 0.000 1.356 115 H CB -0.270 29.440 29.762 -0.087 0.000 1.401 115 H HN 0.251 nan 8.280 nan 0.000 0.524 116 G N 0.031 108.771 108.800 -0.100 0.000 2.446 116 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.217 116 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.217 116 G C 1.860 176.679 174.900 -0.135 0.000 1.168 116 G CA 1.214 46.239 45.100 -0.126 0.000 0.771 116 G HN 0.374 nan 8.290 nan 0.000 0.551 117 V N 1.541 121.398 119.914 -0.096 0.000 2.295 117 V HA -0.133 3.987 4.120 -0.001 0.000 0.246 117 V C 3.354 179.379 176.094 -0.116 0.000 1.049 117 V CA 2.127 64.376 62.300 -0.086 0.000 1.024 117 V CB -0.837 30.947 31.823 -0.066 0.000 0.648 117 V HN 0.487 nan 8.190 nan 0.000 0.447 118 A N -0.677 122.057 122.820 -0.143 0.000 1.933 118 A HA -0.212 4.107 4.320 -0.001 0.000 0.218 118 A C 2.477 179.981 177.584 -0.133 0.000 1.175 118 A CA 2.298 54.255 52.037 -0.133 0.000 0.628 118 A CB -0.654 18.278 19.000 -0.114 0.000 0.814 118 A HN 0.518 nan 8.150 nan 0.000 0.444 119 S N -0.217 115.341 115.700 -0.236 0.000 2.355 119 S HA -0.010 4.460 4.470 -0.001 0.000 0.222 119 S C 2.338 176.881 174.600 -0.095 0.000 1.031 119 S CA 1.141 59.217 58.200 -0.206 0.000 0.993 119 S CB -0.472 62.537 63.200 -0.318 0.000 0.859 119 S HN 0.800 nan 8.310 nan 0.000 0.453 120 A N 1.968 124.735 122.820 -0.088 0.000 1.902 120 A HA -0.074 4.245 4.320 -0.001 0.000 0.217 120 A C 2.204 179.785 177.584 -0.005 0.000 1.181 120 A CA 1.747 53.758 52.037 -0.043 0.000 0.623 120 A CB -0.811 18.163 19.000 -0.044 0.000 0.818 120 A HN 0.531 nan 8.150 nan 0.000 0.443 121 L N -1.799 119.427 121.223 0.005 0.000 2.056 121 L HA 0.162 4.502 4.340 -0.001 0.000 0.207 121 L C 2.411 179.347 176.870 0.110 0.000 1.078 121 L CA 2.144 57.033 54.840 0.082 0.000 0.749 121 L CB -1.282 40.822 42.059 0.074 0.000 0.901 121 L HN 0.173 nan 8.230 nan 0.000 0.433 122 A N -0.302 122.559 122.820 0.068 0.000 1.930 122 A HA -0.106 4.214 4.320 -0.001 0.000 0.217 122 A C 2.429 180.021 177.584 0.014 0.000 1.175 122 A CA 1.816 53.883 52.037 0.050 0.000 0.627 122 A CB -0.924 18.101 19.000 0.042 0.000 0.815 122 A HN 0.543 nan 8.150 nan 0.000 0.443 123 S N -0.295 115.412 115.700 0.012 0.000 2.368 123 S HA 0.025 4.494 4.470 -0.001 0.000 0.224 123 S C 2.335 176.939 174.600 0.006 0.000 1.029 123 S CA 1.045 59.249 58.200 0.008 0.000 0.988 123 S CB -0.402 62.800 63.200 0.003 0.000 0.838 123 S HN 0.776 nan 8.310 nan 0.000 0.462 124 A N 1.257 124.086 122.820 0.016 0.000 1.877 124 A HA -0.062 4.257 4.320 -0.001 0.000 0.216 124 A C 2.134 179.720 177.584 0.004 0.000 1.186 124 A CA 1.437 53.486 52.037 0.019 0.000 0.620 124 A CB -0.733 18.293 19.000 0.042 0.000 0.822 124 A HN 0.428 nan 8.150 nan 0.000 0.443 125 L N -0.659 120.557 121.223 -0.011 0.000 2.056 125 L HA 0.020 4.359 4.340 -0.001 0.000 0.207 125 L C 1.910 178.731 176.870 -0.082 0.000 1.078 125 L CA 1.619 56.412 54.840 -0.079 0.000 0.749 125 L CB -0.177 41.760 42.059 -0.203 0.000 0.901 125 L HN 0.375 nan 8.230 nan 0.000 0.433 126 L N -0.647 120.542 121.223 -0.057 0.000 2.607 126 L HA 0.329 4.669 4.340 -0.001 0.000 0.228 126 L C 1.013 177.870 176.870 -0.021 0.000 1.123 126 L CA 0.343 55.156 54.840 -0.045 0.000 0.890 126 L CB -0.549 41.486 42.059 -0.040 0.000 1.103 126 L HN 0.445 nan 8.230 nan 0.000 0.468 127 G N 1.676 110.468 108.800 -0.013 0.000 2.353 127 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.294 127 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.294 127 G C -0.437 174.467 174.900 0.007 0.000 1.077 127 G CA -0.096 45.002 45.100 -0.003 0.000 1.098 127 G HN 0.210 nan 8.290 nan 0.000 0.511 128 L N -0.701 120.529 121.223 0.012 0.000 2.333 128 L HA 0.639 4.978 4.340 -0.001 0.000 0.269 128 L C 0.563 177.445 176.870 0.020 0.000 1.010 128 L CA -1.149 53.706 54.840 0.024 0.000 0.818 128 L CB 2.035 44.114 42.059 0.035 0.000 1.306 128 L HN 0.167 nan 8.230 nan 0.000 0.430 129 K N 1.200 121.616 120.400 0.026 0.000 2.227 129 K HA 0.402 4.721 4.320 -0.001 0.000 0.280 129 K C -1.358 175.252 176.600 0.017 0.000 1.041 129 K CA -0.366 55.931 56.287 0.017 0.000 0.905 129 K CB 1.240 33.751 32.500 0.018 0.000 1.068 129 K HN 0.607 nan 8.250 nan 0.000 0.470 130 C N 5.732 125.031 119.300 -0.002 0.000 2.408 130 C HA 0.587 5.046 4.460 -0.001 0.000 0.321 130 C C -1.018 173.945 174.990 -0.046 0.000 1.245 130 C CA -0.705 58.303 59.018 -0.015 0.000 1.523 130 C CB 0.222 27.948 27.740 -0.024 0.000 2.178 130 C HN 1.013 nan 8.230 nan 0.000 0.488 131 R N 5.372 125.835 120.500 -0.062 0.000 2.561 131 R HA 0.835 5.175 4.340 -0.001 0.000 0.297 131 R C -1.680 174.506 176.300 -0.189 0.000 0.969 131 R CA -0.702 55.309 56.100 -0.149 0.000 0.879 131 R CB 1.098 31.288 30.300 -0.183 0.000 1.178 131 R HN 0.637 nan 8.270 nan 0.000 0.445 132 I N 2.987 123.404 120.570 -0.255 0.000 2.436 132 I HA 0.324 4.494 4.170 -0.001 0.000 0.289 132 I C -0.959 174.981 176.117 -0.294 0.000 1.010 132 I CA -1.138 60.049 61.300 -0.188 0.000 1.098 132 I CB 1.729 39.667 38.000 -0.103 0.000 1.266 132 I HN 0.556 nan 8.210 nan 0.000 0.434 133 Y N 6.413 126.714 120.300 0.002 0.000 2.326 133 Y HA 0.601 5.150 4.550 -0.001 0.000 0.337 133 Y C 0.134 176.022 175.900 -0.019 0.000 1.023 133 Y CA -0.389 57.706 58.100 -0.009 0.000 1.143 133 Y CB 1.597 40.055 38.460 -0.004 0.000 1.183 133 Y HN 0.432 nan 8.280 nan 0.000 0.485 134 M N 2.616 122.271 119.600 0.092 0.000 2.271 134 M HA 0.543 5.023 4.480 -0.001 0.000 0.285 134 M C -0.255 176.039 176.300 -0.010 0.000 1.059 134 M CA -0.606 54.709 55.300 0.026 0.000 0.940 134 M CB 1.417 34.009 32.600 -0.013 0.000 1.636 134 M HN 0.804 nan 8.290 nan 0.000 0.460 135 G N 2.113 110.904 108.800 -0.015 0.000 2.414 135 G HA2 0.357 4.317 3.960 -0.001 0.000 0.236 135 G HA3 0.357 4.317 3.960 -0.001 0.000 0.236 135 G C 0.784 175.625 174.900 -0.099 0.000 1.293 135 G CA 0.253 45.321 45.100 -0.052 0.000 0.869 135 G HN 1.057 nan 8.290 nan 0.000 0.556 136 A N 2.149 124.852 122.820 -0.196 0.000 1.978 136 A HA -0.121 4.198 4.320 -0.001 0.000 0.220 136 A C 2.217 179.753 177.584 -0.079 0.000 1.170 136 A CA 2.099 53.996 52.037 -0.233 0.000 0.636 136 A CB -0.315 18.415 19.000 -0.450 0.000 0.810 136 A HN 0.721 nan 8.150 nan 0.000 0.448 137 K N -0.569 119.808 120.400 -0.039 0.000 2.057 137 K HA -0.181 4.139 4.320 -0.001 0.000 0.206 137 K C 1.164 177.769 176.600 0.009 0.000 1.050 137 K CA 1.638 57.928 56.287 0.006 0.000 0.935 137 K CB -0.172 32.343 32.500 0.026 0.000 0.715 137 K HN 0.365 nan 8.250 nan 0.000 0.439 138 D N 0.376 120.774 120.400 -0.003 0.000 2.144 138 D HA -0.118 4.522 4.640 -0.001 0.000 0.200 138 D C 1.959 178.261 176.300 0.003 0.000 0.978 138 D CA 0.792 54.794 54.000 0.004 0.000 0.833 138 D CB -0.168 40.632 40.800 -0.001 0.000 0.961 138 D HN 0.021 nan 8.370 nan 0.000 0.470 139 V N 1.077 120.979 119.914 -0.020 0.000 2.380 139 V HA -0.244 3.876 4.120 -0.001 0.000 0.251 139 V C 2.401 178.492 176.094 -0.005 0.000 1.063 139 V CA 1.759 64.041 62.300 -0.030 0.000 1.055 139 V CB -0.302 31.484 31.823 -0.061 0.000 0.657 139 V HN 0.226 nan 8.190 nan 0.000 0.455 140 E N 0.335 120.539 120.200 0.008 0.000 2.033 140 E HA -0.184 4.166 4.350 -0.001 0.000 0.189 140 E C 2.427 179.056 176.600 0.049 0.000 0.979 140 E CA 0.976 57.393 56.400 0.028 0.000 0.802 140 E CB -0.049 29.670 29.700 0.032 0.000 0.763 140 E HN 0.683 nan 8.360 nan 0.000 0.449 141 R N -0.317 120.215 120.500 0.052 0.000 2.276 141 R HA 0.014 4.354 4.340 -0.001 0.000 0.203 141 R C 0.791 177.142 176.300 0.085 0.000 1.017 141 R CA 0.656 56.798 56.100 0.070 0.000 1.010 141 R CB 0.195 30.532 30.300 0.062 0.000 0.900 141 R HN 0.073 nan 8.270 nan 0.000 0.469 142 Q N 1.180 121.026 119.800 0.076 0.000 2.129 142 Q HA 0.102 4.442 4.340 -0.001 0.000 0.274 142 Q C 0.875 176.939 176.000 0.107 0.000 0.854 142 Q CA 0.366 56.225 55.803 0.092 0.000 1.123 142 Q CB 1.637 30.414 28.738 0.066 0.000 1.226 142 Q HN 0.394 nan 8.270 nan 0.000 0.454 143 S N 1.217 116.987 115.700 0.116 0.000 2.380 143 S HA -0.131 4.339 4.470 -0.001 0.000 0.229 143 S C -0.824 173.941 174.600 0.274 0.000 1.043 143 S CA 1.311 59.601 58.200 0.150 0.000 1.038 143 S CB -1.099 62.185 63.200 0.141 0.000 0.872 143 S HN 0.168 nan 8.310 nan 0.000 0.456 144 P HA -0.078 nan 4.420 nan 0.000 0.216 144 P C 0.898 178.343 177.300 0.242 0.000 1.150 144 P CA 1.595 64.846 63.100 0.252 0.000 0.843 144 P CB -0.419 31.431 31.700 0.250 0.000 0.787 145 N N -1.297 117.504 118.700 0.167 0.000 2.331 145 N HA -0.062 4.678 4.740 -0.001 0.000 0.180 145 N C 1.446 177.002 175.510 0.075 0.000 1.019 145 N CA 0.233 53.344 53.050 0.103 0.000 0.881 145 N CB -0.191 38.335 38.487 0.066 0.000 0.972 145 N HN -0.064 nan 8.380 nan 0.000 0.435 146 V N 0.573 120.525 119.914 0.062 0.000 2.358 146 V HA -0.208 3.912 4.120 -0.001 0.000 0.246 146 V C 1.565 177.605 176.094 -0.090 0.000 1.047 146 V CA 1.602 63.863 62.300 -0.064 0.000 1.035 146 V CB -0.618 31.107 31.823 -0.163 0.000 0.658 146 V HN 0.227 nan 8.190 nan 0.000 0.452 147 F N 0.328 120.269 119.950 -0.016 0.000 2.102 147 F HA -0.135 4.391 4.527 -0.000 0.000 0.298 147 F C 2.656 178.451 175.800 -0.008 0.000 1.105 147 F CA 1.597 59.589 58.000 -0.014 0.000 1.239 147 F CB -0.499 38.492 39.000 -0.015 0.000 0.991 147 F HN -0.033 nan 8.300 nan 0.000 0.474 148 R N -0.217 120.395 120.500 0.187 0.000 2.091 148 R HA -0.184 4.156 4.340 -0.001 0.000 0.238 148 R C 2.234 178.563 176.300 0.047 0.000 1.136 148 R CA 1.731 57.890 56.100 0.099 0.000 0.959 148 R CB -0.620 29.723 30.300 0.071 0.000 0.856 148 R HN 0.357 nan 8.270 nan 0.000 0.437 149 M N -0.096 119.516 119.600 0.020 0.000 2.086 149 M HA -0.170 4.309 4.480 -0.001 0.000 0.261 149 M C 2.366 178.655 176.300 -0.019 0.000 1.067 149 M CA 1.727 57.017 55.300 -0.016 0.000 1.116 149 M CB -0.267 32.308 32.600 -0.041 0.000 1.348 149 M HN 0.092 nan 8.290 nan 0.000 0.407 150 R N 0.256 120.739 120.500 -0.028 0.000 2.081 150 R HA -0.090 4.250 4.340 -0.001 0.000 0.235 150 R C 2.112 178.412 176.300 0.000 0.000 1.131 150 R CA 1.200 57.279 56.100 -0.035 0.000 0.960 150 R CB -0.564 29.688 30.300 -0.079 0.000 0.856 150 R HN 0.395 nan 8.270 nan 0.000 0.436 151 L N 0.215 121.458 121.223 0.032 0.000 2.131 151 L HA -0.131 4.209 4.340 -0.001 0.000 0.210 151 L C 2.190 179.079 176.870 0.033 0.000 1.092 151 L CA 1.130 55.997 54.840 0.045 0.000 0.759 151 L CB -0.163 41.939 42.059 0.071 0.000 0.903 151 L HN 0.243 nan 8.230 nan 0.000 0.435 152 M N -0.920 118.695 119.600 0.026 0.000 2.563 152 M HA 0.132 4.612 4.480 -0.001 0.000 0.231 152 M C 1.166 177.473 176.300 0.012 0.000 1.136 152 M CA 0.633 55.948 55.300 0.025 0.000 1.026 152 M CB 0.278 32.895 32.600 0.027 0.000 1.597 152 M HN 0.391 nan 8.290 nan 0.000 0.495 153 G N 1.009 109.811 108.800 0.003 0.000 2.136 153 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.242 153 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.242 153 G C 0.042 174.931 174.900 -0.018 0.000 0.989 153 G CA 0.090 45.187 45.100 -0.005 0.000 0.682 153 G HN 0.659 nan 8.290 nan 0.000 0.522 154 A N -0.339 122.465 122.820 -0.027 0.000 2.304 154 A HA 0.724 5.044 4.320 -0.001 0.000 0.301 154 A C 0.354 177.901 177.584 -0.061 0.000 1.132 154 A CA -0.059 51.951 52.037 -0.045 0.000 0.819 154 A CB 0.732 19.701 19.000 -0.052 0.000 1.094 154 A HN 0.464 nan 8.150 nan 0.000 0.492 155 E N 1.336 121.489 120.200 -0.077 0.000 2.167 155 E HA 0.449 4.799 4.350 -0.001 0.000 0.284 155 E C -1.335 175.183 176.600 -0.137 0.000 1.016 155 E CA -0.299 56.042 56.400 -0.098 0.000 0.817 155 E CB 0.909 30.549 29.700 -0.100 0.000 1.080 155 E HN 0.367 nan 8.360 nan 0.000 0.397 156 V N 6.819 126.656 119.914 -0.128 0.000 2.347 156 V HA 0.323 4.443 4.120 -0.001 0.000 0.280 156 V C -0.112 175.898 176.094 -0.141 0.000 1.021 156 V CA -0.554 61.662 62.300 -0.139 0.000 0.847 156 V CB 1.107 32.860 31.823 -0.117 0.000 0.990 156 V HN 0.582 nan 8.190 nan 0.000 0.444 157 I N 7.859 128.317 120.570 -0.186 0.000 2.354 157 I HA 0.389 4.559 4.170 -0.001 0.000 0.286 157 I C -2.442 173.656 176.117 -0.032 0.000 1.007 157 I CA -1.941 59.282 61.300 -0.128 0.000 1.167 157 I CB 1.932 39.778 38.000 -0.257 0.000 1.320 157 I HN 0.432 nan 8.210 nan 0.000 0.458 158 P HA 0.137 nan 4.420 nan 0.000 0.276 158 P C -0.754 176.495 177.300 -0.085 0.000 1.235 158 P CA -0.204 62.841 63.100 -0.092 0.000 0.772 158 P CB 0.807 32.432 31.700 -0.125 0.000 0.871 159 V N 4.481 124.318 119.914 -0.128 0.000 2.347 159 V HA 0.168 4.288 4.120 -0.001 0.000 0.280 159 V C 0.702 176.684 176.094 -0.186 0.000 1.021 159 V CA -0.080 62.188 62.300 -0.053 0.000 0.847 159 V CB 0.651 32.493 31.823 0.031 0.000 0.990 159 V HN 0.605 nan 8.190 nan 0.000 0.444 160 H N 1.033 120.126 119.070 0.038 0.000 2.575 160 H HA 0.136 4.692 4.556 -0.001 0.000 0.267 160 H C 1.430 176.771 175.328 0.021 0.000 0.966 160 H CA 0.513 56.577 56.048 0.027 0.000 1.165 160 H CB 0.476 30.251 29.762 0.022 0.000 1.433 160 H HN 0.688 nan 8.280 nan 0.000 0.544 161 S N 0.051 115.816 115.700 0.108 0.000 2.592 161 S HA 0.455 4.925 4.470 -0.001 0.000 0.271 161 S C 1.397 176.021 174.600 0.040 0.000 1.326 161 S CA -0.130 58.110 58.200 0.067 0.000 1.024 161 S CB 1.340 64.570 63.200 0.050 0.000 0.921 161 S HN 0.616 nan 8.310 nan 0.000 0.527 162 G N 2.166 110.983 108.800 0.029 0.000 2.591 162 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.298 162 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.298 162 G C 0.984 175.893 174.900 0.015 0.000 1.195 162 G CA 0.992 46.099 45.100 0.012 0.000 0.989 162 G HN 1.978 nan 8.290 nan 0.000 0.551 163 S N 0.745 116.449 115.700 0.007 0.000 2.558 163 S HA 0.469 4.938 4.470 -0.001 0.000 0.217 163 S C 1.738 176.349 174.600 0.019 0.000 0.975 163 S CA 1.407 59.614 58.200 0.013 0.000 0.912 163 S CB 0.107 63.310 63.200 0.006 0.000 0.776 163 S HN 2.615 nan 8.310 nan 0.000 0.526 164 A N 0.892 123.720 122.820 0.013 0.000 2.791 164 A HA -0.124 4.196 4.320 -0.001 0.000 0.292 164 A C 0.788 178.368 177.584 -0.007 0.000 1.487 164 A CA 1.041 53.074 52.037 -0.006 0.000 0.760 164 A CB -2.549 16.446 19.000 -0.007 0.000 1.031 164 A HN 1.181 nan 8.150 nan 0.000 0.503 165 T N -4.676 109.882 114.554 0.007 0.000 2.604 165 T HA 0.720 5.070 4.350 -0.001 0.000 0.267 165 T C 1.193 175.906 174.700 0.022 0.000 0.923 165 T CA -0.175 61.933 62.100 0.014 0.000 1.077 165 T CB 0.544 69.425 68.868 0.022 0.000 1.392 165 T HN 0.437 nan 8.240 nan 0.000 0.531 166 L N 1.294 122.536 121.223 0.033 0.000 1.997 166 L HA -0.194 4.145 4.340 -0.001 0.000 0.216 166 L C 2.998 179.895 176.870 0.046 0.000 1.074 166 L CA 2.599 57.450 54.840 0.019 0.000 0.763 166 L CB -0.599 41.463 42.059 0.006 0.000 0.890 166 L HN 0.887 nan 8.230 nan 0.000 0.434 167 K N -0.603 119.902 120.400 0.175 0.000 2.103 167 K HA -0.217 4.103 4.320 -0.001 0.000 0.207 167 K C 1.459 178.109 176.600 0.083 0.000 1.048 167 K CA 1.988 58.394 56.287 0.199 0.000 0.930 167 K CB -0.463 32.138 32.500 0.169 0.000 0.716 167 K HN 0.374 nan 8.250 nan 0.000 0.444 168 D N 1.213 121.640 120.400 0.045 0.000 2.144 168 D HA -0.115 4.524 4.640 -0.001 0.000 0.200 168 D C 2.035 178.328 176.300 -0.011 0.000 0.978 168 D CA 1.499 55.511 54.000 0.020 0.000 0.833 168 D CB -0.049 40.760 40.800 0.014 0.000 0.961 168 D HN 0.490 nan 8.370 nan 0.000 0.470 169 A N 0.695 123.509 122.820 -0.010 0.000 1.929 169 A HA -0.106 4.214 4.320 -0.001 0.000 0.216 169 A C 2.520 180.064 177.584 -0.067 0.000 1.176 169 A CA 0.681 52.715 52.037 -0.006 0.000 0.628 169 A CB -0.778 18.251 19.000 0.048 0.000 0.816 169 A HN 0.283 nan 8.150 nan 0.000 0.444 170 C N -0.081 119.161 119.300 -0.097 0.000 2.429 170 C HA -0.099 4.360 4.460 -0.001 0.000 0.277 170 C C 2.688 177.643 174.990 -0.058 0.000 1.262 170 C CA 1.170 60.092 59.018 -0.160 0.000 1.733 170 C CB -1.391 25.997 27.740 -0.586 0.000 2.010 170 C HN 0.645 nan 8.230 nan 0.000 0.483 171 N N 0.997 119.676 118.700 -0.035 0.000 2.043 171 N HA -0.118 4.621 4.740 -0.001 0.000 0.193 171 N C 1.689 177.134 175.510 -0.109 0.000 1.037 171 N CA 1.271 54.327 53.050 0.008 0.000 0.851 171 N CB -0.584 37.935 38.487 0.054 0.000 1.027 171 N HN 0.505 nan 8.380 nan 0.000 0.422 172 E N 0.914 120.975 120.200 -0.231 0.000 2.077 172 E HA -0.051 4.298 4.350 -0.001 0.000 0.193 172 E C 1.906 178.076 176.600 -0.716 0.000 0.989 172 E CA 0.863 56.976 56.400 -0.478 0.000 0.800 172 E CB -0.398 28.910 29.700 -0.652 0.000 0.746 172 E HN 0.341 nan 8.360 nan 0.000 0.452 173 A N 1.060 123.486 122.820 -0.656 0.000 1.877 173 A HA -0.141 4.179 4.320 -0.001 0.000 0.216 173 A C 2.409 179.717 177.584 -0.461 0.000 1.186 173 A CA 1.112 52.838 52.037 -0.517 0.000 0.620 173 A CB -0.735 18.091 19.000 -0.289 0.000 0.822 173 A HN 0.212 nan 8.150 nan 0.000 0.443 174 L N -1.200 119.827 121.223 -0.328 0.000 2.046 174 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 174 L C 2.926 179.772 176.870 -0.040 0.000 1.077 174 L CA 1.380 56.128 54.840 -0.154 0.000 0.747 174 L CB -0.368 41.695 42.059 0.006 0.000 0.896 174 L HN 0.391 nan 8.230 nan 0.000 0.432 175 R N -0.430 120.024 120.500 -0.076 0.000 2.081 175 R HA -0.204 4.135 4.340 -0.001 0.000 0.235 175 R C 2.003 178.302 176.300 -0.001 0.000 1.131 175 R CA 1.653 57.732 56.100 -0.034 0.000 0.960 175 R CB -0.388 29.878 30.300 -0.057 0.000 0.856 175 R HN 0.352 nan 8.270 nan 0.000 0.436 176 D N -0.032 120.349 120.400 -0.032 0.000 2.084 176 D HA -0.210 4.430 4.640 -0.001 0.000 0.194 176 D C 1.613 178.018 176.300 0.175 0.000 0.990 176 D CA 0.985 55.030 54.000 0.075 0.000 0.826 176 D CB -0.219 40.656 40.800 0.125 0.000 0.971 176 D HN 0.172 nan 8.370 nan 0.000 0.453 177 W N 1.574 122.836 121.300 -0.065 0.000 2.342 177 W HA -0.107 4.553 4.660 -0.000 0.000 0.297 177 W C 2.660 179.258 176.519 0.131 0.000 1.213 177 W CA 1.681 59.031 57.345 0.008 0.000 1.251 177 W CB -0.758 28.642 29.460 -0.100 0.000 1.136 177 W HN -0.083 nan 8.180 nan 0.000 0.526 178 S N -0.596 115.181 115.700 0.127 0.000 2.402 178 S HA -0.148 4.322 4.470 -0.001 0.000 0.233 178 S C 1.886 176.585 174.600 0.165 0.000 1.030 178 S CA 1.528 59.757 58.200 0.047 0.000 1.003 178 S CB -0.740 62.476 63.200 0.026 0.000 0.813 178 S HN 0.454 nan 8.310 nan 0.000 0.477 179 G N -0.101 108.776 108.800 0.128 0.000 2.762 179 G HA2 0.074 4.033 3.960 -0.001 0.000 0.209 179 G HA3 0.074 4.033 3.960 -0.001 0.000 0.209 179 G C 1.043 175.927 174.900 -0.025 0.000 1.134 179 G CA 0.563 45.706 45.100 0.070 0.000 0.781 179 G HN 0.594 nan 8.290 nan 0.000 0.528 180 S N -0.076 115.638 115.700 0.024 0.000 2.730 180 S HA 0.114 4.584 4.470 -0.001 0.000 0.244 180 S C 1.712 176.295 174.600 -0.027 0.000 1.022 180 S CA -0.050 58.138 58.200 -0.020 0.000 1.014 180 S CB -0.638 62.629 63.200 0.111 0.000 0.963 180 S HN 0.520 nan 8.310 nan 0.000 0.540 181 Y N 1.902 122.166 120.300 -0.061 0.000 2.283 181 Y HA -0.044 4.505 4.550 -0.001 0.000 0.285 181 Y C 1.738 177.662 175.900 0.040 0.000 1.176 181 Y CA 1.356 59.359 58.100 -0.161 0.000 1.229 181 Y CB -0.967 37.106 38.460 -0.646 0.000 0.975 181 Y HN 0.287 nan 8.280 nan 0.000 0.537 182 E N 0.266 120.202 120.200 -0.440 0.000 2.106 182 E HA -0.134 4.216 4.350 -0.001 0.000 0.192 182 E C 1.895 178.486 176.600 -0.014 0.000 0.984 182 E CA 1.971 58.242 56.400 -0.214 0.000 0.806 182 E CB -0.118 29.385 29.700 -0.328 0.000 0.750 182 E HN 0.770 nan 8.360 nan 0.000 0.458 183 T N -2.862 111.700 114.554 0.014 0.000 2.959 183 T HA 0.437 4.787 4.350 -0.001 0.000 0.254 183 T C 0.386 175.175 174.700 0.150 0.000 1.003 183 T CA -0.081 62.063 62.100 0.072 0.000 0.950 183 T CB 0.738 69.627 68.868 0.034 0.000 1.090 183 T HN 0.084 nan 8.240 nan 0.000 0.503 184 A N 1.385 124.342 122.820 0.228 0.000 2.337 184 A HA 0.697 5.016 4.320 -0.001 0.000 0.329 184 A C -0.947 176.935 177.584 0.498 0.000 1.146 184 A CA -0.696 51.528 52.037 0.311 0.000 0.800 184 A CB 0.658 19.834 19.000 0.294 0.000 1.220 184 A HN 0.592 nan 8.150 nan 0.000 0.472 185 H N 0.961 120.191 119.070 0.267 0.000 2.458 185 H HA 0.495 5.051 4.556 -0.001 0.000 0.330 185 H C -1.557 173.758 175.328 -0.021 0.000 1.111 185 H CA -0.455 55.721 56.048 0.213 0.000 1.245 185 H CB 0.818 30.671 29.762 0.152 0.000 1.456 185 H HN 0.558 nan 8.280 nan 0.000 0.488 186 Y N 6.030 125.584 120.300 -1.243 0.000 2.477 186 Y HA 0.210 4.760 4.550 -0.001 0.000 0.349 186 Y C -0.558 174.727 175.900 -1.024 0.000 0.977 186 Y CA -1.280 56.069 58.100 -1.251 0.000 1.214 186 Y CB 0.342 37.646 38.460 -1.927 0.000 1.124 186 Y HN 0.772 nan 8.280 nan 0.000 0.521 187 M N 8.792 128.054 119.600 -0.563 0.000 2.923 187 M HA 0.198 4.678 4.480 -0.001 0.000 0.311 187 M C -1.208 174.826 176.300 -0.443 0.000 1.376 187 M CA -0.956 54.151 55.300 -0.321 0.000 1.468 187 M CB -0.207 32.413 32.600 0.033 0.000 1.151 187 M HN 0.601 nan 8.290 nan 0.000 0.517 188 L N 4.018 124.601 121.223 -1.066 0.000 2.499 188 L HA 0.259 4.599 4.340 -0.001 0.000 0.273 188 L C 1.158 177.621 176.870 -0.678 0.000 1.195 188 L CA 0.742 54.892 54.840 -1.149 0.000 0.882 188 L CB 0.879 41.873 42.059 -1.776 0.000 1.133 188 L HN 0.692 nan 8.230 nan 0.000 0.483 189 G N 2.988 111.291 108.800 -0.827 0.000 2.848 189 G HA2 0.032 3.991 3.960 -0.001 0.000 0.208 189 G HA3 0.032 3.991 3.960 -0.001 0.000 0.208 189 G C 0.583 175.123 174.900 -0.599 0.000 1.152 189 G CA 0.790 45.118 45.100 -1.287 0.000 0.789 189 G HN 0.697 nan 8.290 nan 0.000 0.531 190 T N -1.977 112.356 114.554 -0.369 0.000 2.787 190 T HA 0.532 4.882 4.350 -0.001 0.000 0.297 190 T C -0.584 174.052 174.700 -0.107 0.000 1.221 190 T CA 0.179 62.170 62.100 -0.182 0.000 1.006 190 T CB 1.318 70.076 68.868 -0.183 0.000 1.328 190 T HN 0.193 nan 8.240 nan 0.000 0.509 191 A N 1.267 124.066 122.820 -0.035 0.000 3.074 191 A HA 0.708 5.028 4.320 -0.001 0.000 0.251 191 A C 0.533 178.128 177.584 0.018 0.000 1.695 191 A CA 0.374 52.404 52.037 -0.013 0.000 1.343 191 A CB -1.500 17.492 19.000 -0.013 0.000 1.078 191 A HN 1.104 nan 8.150 nan 0.000 0.644 192 A N -0.778 122.056 122.820 0.024 0.000 2.525 192 A HA 0.971 5.291 4.320 -0.001 0.000 0.291 192 A C 0.558 178.151 177.584 0.015 0.000 1.268 192 A CA -0.080 52.015 52.037 0.097 0.000 0.712 192 A CB 0.184 19.311 19.000 0.211 0.000 1.320 192 A HN 2.297 nan 8.150 nan 0.000 0.456 193 G N -1.296 107.489 108.800 -0.026 0.000 2.681 193 G HA2 0.038 3.998 3.960 -0.001 0.000 0.220 193 G HA3 0.038 3.998 3.960 -0.001 0.000 0.220 193 G C -3.010 171.810 174.900 -0.133 0.000 1.353 193 G CA -0.225 44.610 45.100 -0.442 0.000 0.872 193 G HN 0.976 nan 8.290 nan 0.000 0.557 194 P HA 0.169 nan 4.420 nan 0.000 0.274 194 P C -0.055 177.309 177.300 0.106 0.000 1.231 194 P CA -0.203 62.922 63.100 0.042 0.000 0.790 194 P CB 0.500 32.234 31.700 0.056 0.000 0.951 195 H N 4.651 123.697 119.070 -0.041 0.000 3.001 195 H HA 0.021 4.577 4.556 -0.001 0.000 0.334 195 H C -1.577 173.677 175.328 -0.124 0.000 1.034 195 H CA -0.803 55.188 56.048 -0.094 0.000 1.420 195 H CB 0.674 30.343 29.762 -0.156 0.000 1.405 195 H HN 0.253 nan 8.280 nan 0.000 0.593 196 P HA 0.002 nan 4.420 nan 0.000 0.263 196 P C 0.450 177.377 177.300 -0.621 0.000 1.448 196 P CA 0.039 62.497 63.100 -1.070 0.000 0.983 196 P CB -0.147 30.897 31.700 -1.093 0.000 1.481 197 Y N 1.804 121.909 120.300 -0.325 0.000 2.081 197 Y HA -0.142 4.408 4.550 -0.001 0.000 0.280 197 Y C -0.203 175.562 175.900 -0.225 0.000 1.163 197 Y CA 2.286 60.214 58.100 -0.287 0.000 1.135 197 Y CB -2.600 35.698 38.460 -0.270 0.000 0.970 197 Y HN 0.159 nan 8.280 nan 0.000 0.498 198 P HA -0.161 nan 4.420 nan 0.000 0.216 198 P C 1.512 178.815 177.300 0.006 0.000 1.150 198 P CA 2.513 65.640 63.100 0.045 0.000 0.843 198 P CB -0.116 31.681 31.700 0.161 0.000 0.787 199 T N -0.921 113.632 114.554 -0.001 0.000 2.770 199 T HA -0.036 4.314 4.350 -0.001 0.000 0.263 199 T C 1.797 176.295 174.700 -0.337 0.000 1.039 199 T CA 0.916 62.985 62.100 -0.052 0.000 1.142 199 T CB -0.816 68.039 68.868 -0.022 0.000 0.868 199 T HN 0.039 nan 8.240 nan 0.000 0.435 200 I N 0.960 121.130 120.570 -0.667 0.000 2.142 200 I HA -0.164 4.005 4.170 -0.001 0.000 0.240 200 I C 2.457 178.189 176.117 -0.641 0.000 1.078 200 I CA 1.035 61.661 61.300 -1.122 0.000 1.343 200 I CB -0.368 36.926 38.000 -1.177 0.000 1.046 200 I HN 0.075 nan 8.210 nan 0.000 0.405 201 V N 0.899 120.641 119.914 -0.287 0.000 2.407 201 V HA -0.289 3.831 4.120 -0.001 0.000 0.248 201 V C 2.587 178.684 176.094 0.004 0.000 1.055 201 V CA 1.980 64.245 62.300 -0.058 0.000 1.049 201 V CB -0.897 30.916 31.823 -0.017 0.000 0.662 201 V HN 0.447 nan 8.190 nan 0.000 0.455 202 R N 0.126 120.602 120.500 -0.041 0.000 2.066 202 R HA -0.160 4.180 4.340 -0.001 0.000 0.232 202 R C 2.274 178.625 176.300 0.085 0.000 1.131 202 R CA 1.596 57.708 56.100 0.020 0.000 0.955 202 R CB -0.180 30.122 30.300 0.002 0.000 0.851 202 R HN 0.428 nan 8.270 nan 0.000 0.432 203 E N 0.262 120.486 120.200 0.041 0.000 2.153 203 E HA -0.162 4.187 4.350 -0.001 0.000 0.194 203 E C 1.605 178.437 176.600 0.388 0.000 0.988 203 E CA 1.109 57.608 56.400 0.165 0.000 0.811 203 E CB -0.179 29.633 29.700 0.187 0.000 0.746 203 E HN 0.497 nan 8.360 nan 0.000 0.466 204 F N 0.121 120.207 119.950 0.226 0.000 2.773 204 F HA 0.058 4.585 4.527 -0.001 0.000 0.304 204 F C 1.819 177.789 175.800 0.284 0.000 1.129 204 F CA -0.152 58.037 58.000 0.315 0.000 1.378 204 F CB 0.550 39.684 39.000 0.223 0.000 1.095 204 F HN -0.093 nan 8.300 nan 0.000 0.565 205 Q N -0.741 119.279 119.800 0.367 0.000 2.157 205 Q HA 0.128 4.468 4.340 -0.001 0.000 0.235 205 Q C 1.822 177.939 176.000 0.194 0.000 0.803 205 Q CA -0.109 55.848 55.803 0.256 0.000 0.967 205 Q CB 0.227 29.091 28.738 0.209 0.000 1.150 205 Q HN 0.356 nan 8.270 nan 0.000 0.482 206 R N 1.455 122.077 120.500 0.203 0.000 2.139 206 R HA -0.123 4.217 4.340 -0.001 0.000 0.243 206 R C 2.215 178.585 176.300 0.118 0.000 1.145 206 R CA 1.576 57.769 56.100 0.156 0.000 0.976 206 R CB -0.061 30.345 30.300 0.176 0.000 0.866 206 R HN 0.279 nan 8.270 nan 0.000 0.449 207 M N -0.387 119.287 119.600 0.123 0.000 2.279 207 M HA -0.134 4.345 4.480 -0.001 0.000 0.264 207 M C 1.751 178.089 176.300 0.063 0.000 1.062 207 M CA 1.670 57.012 55.300 0.071 0.000 1.099 207 M CB -0.889 31.735 32.600 0.040 0.000 1.394 207 M HN 0.067 nan 8.290 nan 0.000 0.426 208 I N 1.597 122.220 120.570 0.088 0.000 2.091 208 I HA -0.213 3.957 4.170 -0.001 0.000 0.239 208 I C 2.864 179.045 176.117 0.107 0.000 1.061 208 I CA 1.776 63.133 61.300 0.094 0.000 1.317 208 I CB -1.332 36.728 38.000 0.100 0.000 1.031 208 I HN 0.446 nan 8.210 nan 0.000 0.401 209 G N -0.081 108.789 108.800 0.117 0.000 2.403 209 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.216 209 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.216 209 G C 1.523 176.384 174.900 -0.065 0.000 1.154 209 G CA 0.372 45.549 45.100 0.129 0.000 0.784 209 G HN 0.407 nan 8.290 nan 0.000 0.538 210 E N 0.375 120.541 120.200 -0.056 0.000 2.051 210 E HA -0.122 4.228 4.350 -0.001 0.000 0.192 210 E C 2.409 178.976 176.600 -0.055 0.000 0.991 210 E CA 1.115 57.462 56.400 -0.089 0.000 0.799 210 E CB -0.070 29.610 29.700 -0.033 0.000 0.748 210 E HN 0.549 nan 8.360 nan 0.000 0.449 211 E N 0.009 120.205 120.200 -0.006 0.000 2.047 211 E HA -0.137 4.212 4.350 -0.001 0.000 0.191 211 E C 2.204 178.820 176.600 0.027 0.000 0.987 211 E CA 1.514 57.920 56.400 0.009 0.000 0.799 211 E CB -0.046 29.667 29.700 0.022 0.000 0.752 211 E HN 0.158 nan 8.360 nan 0.000 0.449 212 T N 1.399 115.996 114.554 0.072 0.000 2.665 212 T HA -0.254 4.096 4.350 -0.001 0.000 0.268 212 T C 1.802 176.589 174.700 0.145 0.000 1.035 212 T CA 1.649 63.828 62.100 0.132 0.000 1.151 212 T CB -0.193 68.829 68.868 0.258 0.000 0.862 212 T HN 0.125 nan 8.240 nan 0.000 0.438 213 K N 0.942 121.406 120.400 0.107 0.000 2.032 213 K HA -0.084 4.236 4.320 -0.001 0.000 0.209 213 K C 2.567 179.178 176.600 0.019 0.000 1.048 213 K CA 1.362 57.684 56.287 0.058 0.000 0.927 213 K CB -0.362 31.976 32.500 -0.270 0.000 0.712 213 K HN 0.303 nan 8.250 nan 0.000 0.441 214 A N 1.089 123.900 122.820 -0.015 0.000 1.902 214 A HA -0.215 4.105 4.320 -0.001 0.000 0.217 214 A C 2.045 179.621 177.584 -0.012 0.000 1.181 214 A CA 1.557 53.586 52.037 -0.014 0.000 0.623 214 A CB -0.523 18.467 19.000 -0.018 0.000 0.818 214 A HN 0.488 nan 8.150 nan 0.000 0.443 215 Q N -1.251 118.541 119.800 -0.013 0.000 2.046 215 Q HA -0.132 4.207 4.340 -0.001 0.000 0.200 215 Q C 2.064 178.011 176.000 -0.089 0.000 0.975 215 Q CA 1.462 57.245 55.803 -0.035 0.000 0.836 215 Q CB -0.314 28.410 28.738 -0.024 0.000 0.896 215 Q HN 0.625 nan 8.270 nan 0.000 0.428 216 I N 0.659 121.166 120.570 -0.105 0.000 2.286 216 I HA -0.233 3.937 4.170 -0.001 0.000 0.248 216 I C 1.883 177.940 176.117 -0.101 0.000 1.115 216 I CA 1.200 62.387 61.300 -0.189 0.000 1.392 216 I CB -0.096 37.819 38.000 -0.143 0.000 1.065 216 I HN 0.166 nan 8.210 nan 0.000 0.418 217 L N -0.119 121.084 121.223 -0.034 0.000 2.046 217 L HA -0.233 4.107 4.340 -0.001 0.000 0.208 217 L C 2.197 179.056 176.870 -0.017 0.000 1.077 217 L CA 1.916 56.749 54.840 -0.012 0.000 0.747 217 L CB -0.698 41.364 42.059 0.005 0.000 0.896 217 L HN 0.314 nan 8.230 nan 0.000 0.432 218 D N 0.047 120.434 120.400 -0.022 0.000 2.097 218 D HA -0.192 4.448 4.640 -0.001 0.000 0.195 218 D C 2.127 178.421 176.300 -0.009 0.000 0.989 218 D CA 1.516 55.509 54.000 -0.012 0.000 0.827 218 D CB 0.202 40.996 40.800 -0.009 0.000 0.966 218 D HN 0.128 nan 8.370 nan 0.000 0.456 219 K N -0.563 119.820 120.400 -0.029 0.000 2.076 219 K HA 0.023 4.343 4.320 -0.001 0.000 0.204 219 K C 1.717 178.327 176.600 0.016 0.000 1.051 219 K CA 0.894 57.180 56.287 -0.002 0.000 0.949 219 K CB 0.200 32.688 32.500 -0.020 0.000 0.726 219 K HN 0.081 nan 8.250 nan 0.000 0.443 220 E N -0.894 119.292 120.200 -0.022 0.000 2.490 220 E HA 0.081 4.431 4.350 -0.001 0.000 0.209 220 E C 0.885 177.490 176.600 0.009 0.000 0.971 220 E CA 0.514 56.919 56.400 0.009 0.000 0.988 220 E CB 1.232 30.930 29.700 -0.004 0.000 1.029 220 E HN 0.410 nan 8.360 nan 0.000 0.496 221 G N 2.895 111.695 108.800 0.000 0.000 2.168 221 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.257 221 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.257 221 G C 0.313 175.219 174.900 0.010 0.000 0.997 221 G CA 1.051 46.156 45.100 0.007 0.000 0.708 221 G HN 0.363 nan 8.290 nan 0.000 0.520 222 R N -1.654 118.850 120.500 0.008 0.000 2.716 222 R HA 0.702 5.042 4.340 -0.001 0.000 0.271 222 R C -0.494 175.818 176.300 0.020 0.000 1.028 222 R CA -1.299 54.810 56.100 0.016 0.000 0.883 222 R CB 0.700 31.009 30.300 0.015 0.000 1.250 222 R HN 0.152 nan 8.270 nan 0.000 0.465 223 L N 1.360 122.607 121.223 0.039 0.000 2.453 223 L HA 0.432 4.772 4.340 -0.001 0.000 0.261 223 L C -1.817 175.050 176.870 -0.005 0.000 1.179 223 L CA -2.106 52.769 54.840 0.059 0.000 0.813 223 L CB 0.413 42.536 42.059 0.107 0.000 1.110 223 L HN 0.512 nan 8.230 nan 0.000 0.466 224 P HA 0.079 nan 4.420 nan 0.000 0.274 224 P C -0.432 176.808 177.300 -0.101 0.000 1.237 224 P CA -0.341 62.701 63.100 -0.097 0.000 0.793 224 P CB 0.738 32.335 31.700 -0.172 0.000 0.977 225 D N -0.238 120.119 120.400 -0.072 0.000 2.183 225 D HA 0.097 4.736 4.640 -0.001 0.000 0.203 225 D C 0.588 176.827 176.300 -0.102 0.000 0.969 225 D CA 1.321 55.282 54.000 -0.066 0.000 0.842 225 D CB 0.222 40.998 40.800 -0.040 0.000 0.957 225 D HN 0.480 nan 8.370 nan 0.000 0.484 226 A N -0.156 122.590 122.820 -0.123 0.000 2.605 226 A HA 0.507 4.826 4.320 -0.001 0.000 0.294 226 A C -1.212 176.273 177.584 -0.165 0.000 1.062 226 A CA -0.727 51.219 52.037 -0.153 0.000 0.682 226 A CB 1.568 20.512 19.000 -0.094 0.000 1.278 226 A HN -0.016 nan 8.150 nan 0.000 0.410 227 V N -0.311 119.484 119.914 -0.197 0.000 2.540 227 V HA 0.890 5.010 4.120 -0.001 0.000 0.302 227 V C -0.715 175.402 176.094 0.039 0.000 1.035 227 V CA -0.610 61.626 62.300 -0.106 0.000 0.873 227 V CB 0.990 32.697 31.823 -0.194 0.000 0.992 227 V HN 0.703 nan 8.190 nan 0.000 0.428 228 I N 4.494 125.119 120.570 0.091 0.000 2.474 228 I HA 0.935 5.105 4.170 -0.001 0.000 0.294 228 I C 0.209 176.399 176.117 0.121 0.000 1.005 228 I CA -0.670 60.705 61.300 0.124 0.000 1.113 228 I CB 1.941 40.005 38.000 0.107 0.000 1.289 228 I HN 1.018 nan 8.210 nan 0.000 0.436 229 A N 4.052 126.935 122.820 0.105 0.000 2.574 229 A HA 0.677 4.997 4.320 -0.001 0.000 0.297 229 A C -0.514 177.047 177.584 -0.039 0.000 1.062 229 A CA -0.712 51.317 52.037 -0.013 0.000 0.686 229 A CB 1.125 20.039 19.000 -0.143 0.000 1.285 229 A HN 0.947 nan 8.150 nan 0.000 0.403 230 C N 0.492 119.760 119.300 -0.053 0.000 2.595 230 C HA 0.794 5.254 4.460 -0.001 0.000 0.384 230 C C 0.083 174.999 174.990 -0.123 0.000 1.289 230 C CA -0.537 58.450 59.018 -0.052 0.000 2.372 230 C CB -0.154 27.570 27.740 -0.027 0.000 2.593 230 C HN 0.741 nan 8.230 nan 0.000 0.639 231 V N 3.473 123.320 119.914 -0.112 0.000 2.447 231 V HA 0.620 4.739 4.120 -0.001 0.000 0.292 231 V C 0.731 176.766 176.094 -0.099 0.000 1.021 231 V CA 0.627 62.836 62.300 -0.151 0.000 0.850 231 V CB 0.897 32.609 31.823 -0.185 0.000 1.005 231 V HN 1.271 nan 8.190 nan 0.000 0.426 232 G N 2.991 111.746 108.800 -0.075 0.000 2.865 232 G HA2 0.315 4.275 3.960 -0.001 0.000 0.204 232 G HA3 0.315 4.275 3.960 -0.001 0.000 0.204 232 G C 1.119 176.063 174.900 0.074 0.000 1.140 232 G CA 0.918 46.010 45.100 -0.014 0.000 0.842 232 G HN 0.843 nan 8.290 nan 0.000 0.631 233 G N -1.137 107.669 108.800 0.010 0.000 2.747 233 G HA2 0.406 4.366 3.960 -0.001 0.000 0.202 233 G HA3 0.406 4.366 3.960 -0.001 0.000 0.202 233 G C 1.037 175.975 174.900 0.063 0.000 1.090 233 G CA 0.855 45.973 45.100 0.031 0.000 0.779 233 G HN 1.616 nan 8.290 nan 0.000 0.535 234 G N 0.166 108.975 108.800 0.015 0.000 2.183 234 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.168 234 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.168 234 G C 1.449 176.431 174.900 0.136 0.000 1.008 234 G CA 1.055 46.207 45.100 0.086 0.000 0.677 234 G HN 1.201 nan 8.290 nan 0.000 0.498 235 S N 1.332 117.058 115.700 0.043 0.000 2.345 235 S HA -0.147 4.323 4.470 -0.001 0.000 0.220 235 S C 2.094 176.684 174.600 -0.017 0.000 1.031 235 S CA 1.976 60.209 58.200 0.055 0.000 0.996 235 S CB -0.638 62.635 63.200 0.123 0.000 0.882 235 S HN 1.177 nan 8.310 nan 0.000 0.445 236 N N 3.056 121.633 118.700 -0.205 0.000 2.166 236 N HA -0.013 4.726 4.740 -0.001 0.000 0.186 236 N C 1.778 177.117 175.510 -0.285 0.000 1.019 236 N CA 1.493 54.298 53.050 -0.408 0.000 0.856 236 N CB -0.728 37.192 38.487 -0.945 0.000 0.993 236 N HN 0.518 nan 8.380 nan 0.000 0.426 237 A N 0.556 123.177 122.820 -0.331 0.000 1.858 237 A HA -0.047 4.273 4.320 -0.001 0.000 0.216 237 A C 2.282 179.436 177.584 -0.717 0.000 1.190 237 A CA 1.370 53.014 52.037 -0.655 0.000 0.617 237 A CB -0.956 17.628 19.000 -0.694 0.000 0.827 237 A HN 0.360 nan 8.150 nan 0.000 0.443 238 I N 0.247 120.678 120.570 -0.232 0.000 2.286 238 I HA -0.126 4.044 4.170 -0.001 0.000 0.248 238 I C 2.368 178.477 176.117 -0.014 0.000 1.115 238 I CA 1.345 62.579 61.300 -0.110 0.000 1.392 238 I CB -0.605 37.320 38.000 -0.126 0.000 1.065 238 I HN 0.266 nan 8.210 nan 0.000 0.418 239 G N -0.177 108.615 108.800 -0.013 0.000 2.422 239 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.218 239 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.218 239 G C 1.623 176.579 174.900 0.093 0.000 1.146 239 G CA 1.106 46.244 45.100 0.063 0.000 0.769 239 G HN 0.390 nan 8.290 nan 0.000 0.547 240 M N -0.147 119.484 119.600 0.052 0.000 2.123 240 M HA 0.242 4.722 4.480 -0.001 0.000 0.263 240 M C 1.981 178.545 176.300 0.439 0.000 1.069 240 M CA 1.071 56.487 55.300 0.194 0.000 1.133 240 M CB -0.407 32.261 32.600 0.114 0.000 1.356 240 M HN 0.088 nan 8.290 nan 0.000 0.415 241 F N 0.731 120.805 119.950 0.206 0.000 2.146 241 F HA 0.128 4.654 4.527 -0.001 0.000 0.298 241 F C 2.586 178.513 175.800 0.213 0.000 1.096 241 F CA 0.654 58.790 58.000 0.227 0.000 1.275 241 F CB -2.074 37.018 39.000 0.152 0.000 1.008 241 F HN 0.286 nan 8.300 nan 0.000 0.480 242 A N 0.377 123.391 122.820 0.323 0.000 1.894 242 A HA -0.359 3.961 4.320 -0.001 0.000 0.220 242 A C 1.983 179.645 177.584 0.130 0.000 1.237 242 A CA 2.632 54.785 52.037 0.193 0.000 0.660 242 A CB -1.395 17.686 19.000 0.134 0.000 0.835 242 A HN 0.355 nan 8.150 nan 0.000 0.461 243 D N -2.465 117.958 120.400 0.039 0.000 2.348 243 D HA -0.002 4.638 4.640 -0.001 0.000 0.216 243 D C 1.066 177.231 176.300 -0.223 0.000 0.970 243 D CA 0.699 54.612 54.000 -0.145 0.000 0.889 243 D CB -0.133 40.487 40.800 -0.299 0.000 0.912 243 D HN 0.454 nan 8.370 nan 0.000 0.524 244 F N -0.488 119.511 119.950 0.082 0.000 2.721 244 F HA 0.308 4.835 4.527 -0.001 0.000 0.301 244 F C 1.790 177.606 175.800 0.026 0.000 1.096 244 F CA -0.210 57.818 58.000 0.046 0.000 1.308 244 F CB -0.038 38.985 39.000 0.037 0.000 1.086 244 F HN -0.038 nan 8.300 nan 0.000 0.587 245 I N 0.457 121.144 120.570 0.194 0.000 2.194 245 I HA -0.388 3.782 4.170 -0.001 0.000 0.246 245 I C 1.516 177.691 176.117 0.097 0.000 1.093 245 I CA 1.825 63.202 61.300 0.128 0.000 1.355 245 I CB -0.459 37.623 38.000 0.136 0.000 1.046 245 I HN 0.224 nan 8.210 nan 0.000 0.413 246 N N 0.068 118.822 118.700 0.090 0.000 2.467 246 N HA -0.055 4.685 4.740 -0.001 0.000 0.184 246 N C -0.330 175.221 175.510 0.068 0.000 1.106 246 N CA 0.101 53.193 53.050 0.070 0.000 0.892 246 N CB 0.178 38.699 38.487 0.057 0.000 0.969 246 N HN 0.274 nan 8.380 nan 0.000 0.454 247 D N 0.816 121.274 120.400 0.096 0.000 2.524 247 D HA 0.010 4.650 4.640 -0.001 0.000 0.222 247 D C 1.280 177.621 176.300 0.069 0.000 1.142 247 D CA 0.127 54.188 54.000 0.102 0.000 0.973 247 D CB 1.006 41.915 40.800 0.182 0.000 1.025 247 D HN 0.267 nan 8.370 nan 0.000 0.519 248 T N -1.729 112.849 114.554 0.040 0.000 2.849 248 T HA -0.234 4.116 4.350 -0.001 0.000 0.270 248 T C 1.960 176.658 174.700 -0.002 0.000 1.066 248 T CA 1.414 63.522 62.100 0.014 0.000 1.130 248 T CB -0.095 68.781 68.868 0.013 0.000 0.864 248 T HN 0.250 nan 8.240 nan 0.000 0.481 249 S N 0.648 116.352 115.700 0.006 0.000 2.474 249 S HA 0.086 4.556 4.470 -0.001 0.000 0.235 249 S C 0.724 175.305 174.600 -0.031 0.000 0.997 249 S CA -0.155 58.040 58.200 -0.008 0.000 0.949 249 S CB -0.732 62.470 63.200 0.004 0.000 0.766 249 S HN 0.411 nan 8.310 nan 0.000 0.517 250 V N 2.427 122.320 119.914 -0.035 0.000 2.406 250 V HA 0.606 4.725 4.120 -0.001 0.000 0.272 250 V C 1.063 177.069 176.094 -0.147 0.000 1.043 250 V CA -0.436 61.802 62.300 -0.103 0.000 0.915 250 V CB 0.472 32.226 31.823 -0.115 0.000 0.988 250 V HN 0.433 nan 8.190 nan 0.000 0.466 251 G N 5.140 113.839 108.800 -0.168 0.000 2.432 251 G HA2 0.543 4.503 3.960 -0.001 0.000 0.257 251 G HA3 0.543 4.503 3.960 -0.001 0.000 0.257 251 G C -0.644 174.072 174.900 -0.306 0.000 1.238 251 G CA -0.497 44.485 45.100 -0.196 0.000 0.838 251 G HN 0.656 nan 8.290 nan 0.000 0.547 252 L N 2.623 123.592 121.223 -0.423 0.000 2.342 252 L HA 0.468 4.807 4.340 -0.001 0.000 0.276 252 L C -0.465 176.011 176.870 -0.657 0.000 0.997 252 L CA -0.467 53.901 54.840 -0.787 0.000 0.838 252 L CB 1.536 42.855 42.059 -1.233 0.000 1.224 252 L HN 0.316 nan 8.230 nan 0.000 0.416 253 I N 2.437 122.768 120.570 -0.399 0.000 2.389 253 I HA 0.525 4.695 4.170 -0.001 0.000 0.288 253 I C 0.531 176.611 176.117 -0.062 0.000 0.999 253 I CA -0.375 60.762 61.300 -0.272 0.000 1.129 253 I CB 1.955 39.867 38.000 -0.147 0.000 1.288 253 I HN 0.611 nan 8.210 nan 0.000 0.444 254 G N 5.464 114.094 108.800 -0.283 0.000 2.379 254 G HA2 0.611 4.571 3.960 -0.001 0.000 0.327 254 G HA3 0.611 4.571 3.960 -0.001 0.000 0.327 254 G C -0.868 174.018 174.900 -0.024 0.000 1.145 254 G CA -0.391 44.677 45.100 -0.053 0.000 0.905 254 G HN 0.333 nan 8.290 nan 0.000 0.466 255 V N 2.583 122.501 119.914 0.007 0.000 2.357 255 V HA 0.337 4.457 4.120 -0.001 0.000 0.284 255 V C -0.069 176.044 176.094 0.031 0.000 1.018 255 V CA -0.746 61.559 62.300 0.007 0.000 0.841 255 V CB 1.112 32.951 31.823 0.027 0.000 0.991 255 V HN 0.802 nan 8.190 nan 0.000 0.437 256 E N 6.371 126.601 120.200 0.050 0.000 2.248 256 E HA 0.398 4.747 4.350 -0.001 0.000 0.272 256 E C -2.562 174.064 176.600 0.042 0.000 1.008 256 E CA -2.126 54.289 56.400 0.025 0.000 0.856 256 E CB 1.607 31.336 29.700 0.049 0.000 1.120 256 E HN 0.427 nan 8.360 nan 0.000 0.397 257 P HA 0.006 nan 4.420 nan 0.000 0.276 257 P C 0.122 177.483 177.300 0.101 0.000 1.243 257 P CA 0.069 63.170 63.100 0.002 0.000 0.768 257 P CB 1.042 32.627 31.700 -0.191 0.000 0.856 258 G N 2.473 111.364 108.800 0.150 0.000 2.838 258 G HA2 0.250 4.210 3.960 -0.001 0.000 0.210 258 G HA3 0.250 4.210 3.960 -0.001 0.000 0.210 258 G C 0.965 175.961 174.900 0.161 0.000 1.153 258 G CA 0.559 45.728 45.100 0.115 0.000 0.778 258 G HN 0.808 nan 8.290 nan 0.000 0.539 259 G N 0.723 109.608 108.800 0.142 0.000 2.622 259 G HA2 -0.399 3.560 3.960 -0.001 0.000 0.307 259 G HA3 -0.399 3.560 3.960 -0.001 0.000 0.307 259 G C 0.923 175.958 174.900 0.226 0.000 1.226 259 G CA 0.588 45.771 45.100 0.137 0.000 0.997 259 G HN 0.373 nan 8.290 nan 0.000 0.551 260 H N 2.473 121.746 119.070 0.339 0.000 2.555 260 H HA 0.374 4.929 4.556 -0.001 0.000 0.269 260 H C 1.589 176.979 175.328 0.102 0.000 0.988 260 H CA 1.740 57.889 56.048 0.167 0.000 1.178 260 H CB -0.239 29.555 29.762 0.053 0.000 1.373 260 H HN 1.839 nan 8.280 nan 0.000 0.588 261 G N 0.068 108.992 108.800 0.208 0.000 2.653 261 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.656 261 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.656 261 G C 0.510 175.444 174.900 0.057 0.000 1.419 261 G CA -0.394 44.765 45.100 0.098 0.000 0.862 261 G HN -0.006 nan 8.290 nan 0.000 0.639 262 I N 1.506 122.017 120.570 -0.099 0.000 2.145 262 I HA -0.204 3.966 4.170 -0.001 0.000 0.244 262 I C 2.897 178.938 176.117 -0.126 0.000 1.075 262 I CA 2.483 63.588 61.300 -0.325 0.000 1.332 262 I CB -0.917 36.705 38.000 -0.629 0.000 1.033 262 I HN 0.880 nan 8.210 nan 0.000 0.410 263 E N 1.355 121.512 120.200 -0.072 0.000 2.265 263 E HA -0.228 4.122 4.350 -0.001 0.000 0.196 263 E C 1.810 178.426 176.600 0.028 0.000 0.996 263 E CA 1.969 58.357 56.400 -0.021 0.000 0.832 263 E CB -1.075 28.615 29.700 -0.015 0.000 0.756 263 E HN 0.634 nan 8.360 nan 0.000 0.491 264 T N -3.109 111.483 114.554 0.064 0.000 3.023 264 T HA 0.241 4.591 4.350 -0.001 0.000 0.266 264 T C 1.694 176.453 174.700 0.099 0.000 1.093 264 T CA 1.256 63.403 62.100 0.079 0.000 1.129 264 T CB -0.231 68.703 68.868 0.110 0.000 0.899 264 T HN 0.428 nan 8.240 nan 0.000 0.491 265 G N 1.299 110.199 108.800 0.168 0.000 2.199 265 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.254 265 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.254 265 G C -0.059 174.875 174.900 0.057 0.000 0.982 265 G CA 0.153 45.346 45.100 0.155 0.000 0.632 265 G HN 0.646 nan 8.290 nan 0.000 0.529 266 E N 0.939 121.226 120.200 0.146 0.000 2.136 266 E HA 0.509 4.858 4.350 -0.001 0.000 0.246 266 E C 0.297 177.044 176.600 0.246 0.000 1.017 266 E CA -0.129 56.343 56.400 0.119 0.000 0.883 266 E CB 0.131 29.901 29.700 0.116 0.000 1.199 266 E HN 0.890 nan 8.360 nan 0.000 0.447 267 H N -1.711 117.430 119.070 0.119 0.000 2.984 267 H HA 0.681 5.236 4.556 -0.001 0.000 0.277 267 H C -0.009 175.322 175.328 0.005 0.000 1.502 267 H CA -1.295 54.787 56.048 0.056 0.000 1.195 267 H CB 1.148 30.924 29.762 0.023 0.000 1.866 267 H HN 0.162 nan 8.280 nan 0.000 0.594 268 G N -1.002 107.886 108.800 0.147 0.000 4.849 268 G HA2 0.531 4.490 3.960 -0.001 0.000 0.247 268 G HA3 0.531 4.490 3.960 -0.001 0.000 0.247 268 G C -0.652 174.335 174.900 0.144 0.000 1.128 268 G CA -0.006 45.121 45.100 0.045 0.000 0.864 268 G HN 0.842 nan 8.290 nan 0.000 0.567 269 A N 1.754 124.806 122.820 0.387 0.000 3.150 269 A HA 0.678 4.998 4.320 -0.001 0.000 0.328 269 A C -1.042 176.672 177.584 0.216 0.000 1.104 269 A CA -1.242 50.944 52.037 0.247 0.000 0.937 269 A CB 0.994 20.126 19.000 0.220 0.000 1.073 269 A HN 0.188 nan 8.150 nan 0.000 0.497 270 P HA -0.152 nan 4.420 nan 0.000 0.219 270 P C 1.627 178.909 177.300 -0.031 0.000 1.150 270 P CA 0.505 63.627 63.100 0.038 0.000 0.814 270 P CB 0.266 31.947 31.700 -0.031 0.000 0.787 271 L N -0.742 120.426 121.223 -0.092 0.000 2.042 271 L HA -0.140 4.200 4.340 -0.001 0.000 0.210 271 L C 2.208 178.965 176.870 -0.188 0.000 1.076 271 L CA 1.801 56.525 54.840 -0.193 0.000 0.749 271 L CB -0.217 41.639 42.059 -0.338 0.000 0.893 271 L HN -0.141 nan 8.230 nan 0.000 0.432 272 K N -1.762 118.519 120.400 -0.200 0.000 2.348 272 K HA 0.127 4.447 4.320 -0.001 0.000 0.194 272 K C 1.031 177.223 176.600 -0.680 0.000 1.052 272 K CA 0.673 56.714 56.287 -0.409 0.000 1.004 272 K CB 0.220 32.442 32.500 -0.463 0.000 0.873 272 K HN 0.456 nan 8.250 nan 0.000 0.523 273 H N -0.889 118.173 119.070 -0.013 0.000 2.785 273 H HA 0.315 4.871 4.556 -0.001 0.000 0.268 273 H C 0.708 176.069 175.328 0.055 0.000 1.153 273 H CA 0.001 56.053 56.048 0.008 0.000 1.111 273 H CB 1.097 30.823 29.762 -0.061 0.000 1.633 273 H HN 0.059 nan 8.280 nan 0.000 0.576 274 G N 1.024 109.870 108.800 0.075 0.000 2.938 274 G HA2 0.601 4.561 3.960 -0.001 0.000 0.258 274 G HA3 0.601 4.561 3.960 -0.001 0.000 0.258 274 G C -0.375 174.546 174.900 0.033 0.000 1.356 274 G CA -0.921 44.215 45.100 0.059 0.000 1.052 274 G HN 0.235 nan 8.290 nan 0.000 0.550 275 R N -1.591 118.929 120.500 0.034 0.000 2.740 275 R HA 0.610 4.949 4.340 -0.001 0.000 0.273 275 R C -1.215 175.123 176.300 0.064 0.000 0.998 275 R CA -0.790 55.338 56.100 0.047 0.000 0.900 275 R CB 1.429 31.754 30.300 0.041 0.000 1.223 275 R HN 0.322 nan 8.270 nan 0.000 0.466 276 V N 1.305 121.281 119.914 0.104 0.000 2.694 276 V HA 0.368 4.487 4.120 -0.001 0.000 0.306 276 V C 0.866 177.007 176.094 0.078 0.000 1.054 276 V CA 1.214 63.598 62.300 0.140 0.000 1.161 276 V CB 0.526 32.466 31.823 0.195 0.000 0.916 276 V HN 0.982 nan 8.190 nan 0.000 0.490 277 G N 3.797 112.643 108.800 0.076 0.000 2.663 277 G HA2 0.721 4.681 3.960 -0.001 0.000 0.299 277 G HA3 0.721 4.681 3.960 -0.001 0.000 0.299 277 G C -1.570 173.339 174.900 0.015 0.000 1.372 277 G CA -0.859 44.263 45.100 0.036 0.000 0.781 277 G HN 0.565 nan 8.290 nan 0.000 0.491 278 I N 0.761 121.326 120.570 -0.008 0.000 2.410 278 I HA 0.559 4.729 4.170 -0.001 0.000 0.286 278 I C -1.224 174.968 176.117 0.126 0.000 1.009 278 I CA -0.651 60.602 61.300 -0.078 0.000 1.111 278 I CB 1.799 39.620 38.000 -0.298 0.000 1.262 278 I HN 0.639 nan 8.210 nan 0.000 0.443 279 Y N 6.313 126.628 120.300 0.025 0.000 2.573 279 Y HA 0.257 4.807 4.550 -0.001 0.000 0.328 279 Y C -0.239 175.817 175.900 0.259 0.000 1.170 279 Y CA -1.099 57.072 58.100 0.118 0.000 1.078 279 Y CB 1.121 39.628 38.460 0.077 0.000 1.341 279 Y HN 0.512 nan 8.280 nan 0.000 0.459 280 F N 4.799 124.225 119.950 -0.873 0.000 3.027 280 F HA -0.206 4.321 4.527 -0.000 0.000 0.276 280 F C 1.125 176.838 175.800 -0.145 0.000 0.967 280 F CA 1.632 59.267 58.000 -0.609 0.000 0.929 280 F CB -0.719 37.878 39.000 -0.672 0.000 0.873 280 F HN 1.450 nan 8.300 nan 0.000 0.787 281 G N 1.857 110.601 108.800 -0.093 0.000 2.168 281 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.257 281 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.257 281 G C 0.089 175.072 174.900 0.138 0.000 0.997 281 G CA 0.736 45.842 45.100 0.011 0.000 0.708 281 G HN 1.293 nan 8.290 nan 0.000 0.520 282 M N -2.434 117.249 119.600 0.138 0.000 2.575 282 M HA 0.805 5.285 4.480 -0.001 0.000 0.284 282 M C -0.743 175.598 176.300 0.070 0.000 1.253 282 M CA -1.346 54.065 55.300 0.185 0.000 0.861 282 M CB 1.826 34.520 32.600 0.155 0.000 1.733 282 M HN -0.002 nan 8.290 nan 0.000 0.462 283 K N 1.607 122.070 120.400 0.106 0.000 2.292 283 K HA 0.845 5.164 4.320 -0.001 0.000 0.270 283 K C -1.583 175.193 176.600 0.293 0.000 1.062 283 K CA 0.038 56.370 56.287 0.075 0.000 0.916 283 K CB 1.114 33.671 32.500 0.095 0.000 1.166 283 K HN 0.886 nan 8.250 nan 0.000 0.458 284 A N 4.532 127.504 122.820 0.253 0.000 2.586 284 A HA 0.590 4.910 4.320 -0.001 0.000 0.290 284 A C -2.963 174.719 177.584 0.163 0.000 1.086 284 A CA -1.570 50.625 52.037 0.262 0.000 0.665 284 A CB 1.007 20.109 19.000 0.169 0.000 1.279 284 A HN 0.549 nan 8.150 nan 0.000 0.423 285 P HA 0.414 nan 4.420 nan 0.000 0.265 285 P C -0.631 176.675 177.300 0.011 0.000 1.193 285 P CA 0.633 63.748 63.100 0.025 0.000 0.765 285 P CB 0.338 31.997 31.700 -0.069 0.000 0.823 286 M N 2.282 121.886 119.600 0.006 0.000 2.531 286 M HA 0.407 4.886 4.480 -0.001 0.000 0.286 286 M C -0.660 175.614 176.300 -0.042 0.000 1.232 286 M CA -0.660 54.620 55.300 -0.033 0.000 0.877 286 M CB 2.230 34.820 32.600 -0.016 0.000 1.726 286 M HN 0.164 nan 8.290 nan 0.000 0.463 287 M N 3.296 122.843 119.600 -0.090 0.000 2.108 287 M HA 0.299 4.779 4.480 -0.001 0.000 0.347 287 M C -0.887 175.350 176.300 -0.104 0.000 1.326 287 M CA -0.018 55.235 55.300 -0.079 0.000 1.126 287 M CB 0.432 32.959 32.600 -0.122 0.000 1.606 287 M HN 0.479 nan 8.290 nan 0.000 0.462 288 Q N 1.339 121.101 119.800 -0.063 0.000 2.456 288 Q HA 0.659 4.998 4.340 -0.001 0.000 0.284 288 Q C -0.533 175.442 176.000 -0.042 0.000 1.061 288 Q CA -1.215 54.547 55.803 -0.069 0.000 0.799 288 Q CB 1.365 30.068 28.738 -0.059 0.000 1.445 288 Q HN 0.612 nan 8.270 nan 0.000 0.411 289 T N -2.073 112.453 114.554 -0.046 0.000 2.754 289 T HA 0.442 4.792 4.350 -0.001 0.000 0.286 289 T C 1.214 175.904 174.700 -0.017 0.000 0.997 289 T CA -0.000 62.083 62.100 -0.029 0.000 0.982 289 T CB 0.876 69.724 68.868 -0.033 0.000 1.027 289 T HN 0.759 nan 8.240 nan 0.000 0.529 290 A N 1.044 123.859 122.820 -0.009 0.000 1.978 290 A HA -0.060 4.260 4.320 -0.001 0.000 0.220 290 A C 1.739 179.320 177.584 -0.004 0.000 1.170 290 A CA 1.762 53.797 52.037 -0.003 0.000 0.636 290 A CB -1.016 17.984 19.000 0.000 0.000 0.810 290 A HN 0.981 nan 8.150 nan 0.000 0.448 291 D N -2.699 117.695 120.400 -0.009 0.000 2.342 291 D HA 0.345 4.985 4.640 -0.001 0.000 0.221 291 D C 0.977 177.270 176.300 -0.011 0.000 1.101 291 D CA 0.598 54.594 54.000 -0.008 0.000 0.837 291 D CB -0.533 40.263 40.800 -0.007 0.000 0.938 291 D HN 0.745 nan 8.370 nan 0.000 0.508 292 G N -0.004 108.786 108.800 -0.017 0.000 2.132 292 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.234 292 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.234 292 G C -0.047 174.829 174.900 -0.040 0.000 0.989 292 G CA -0.287 44.799 45.100 -0.022 0.000 0.676 292 G HN 0.338 nan 8.290 nan 0.000 0.522 293 Q N 0.084 119.854 119.800 -0.049 0.000 2.299 293 Q HA 0.458 4.798 4.340 -0.001 0.000 0.246 293 Q C 0.930 176.861 176.000 -0.115 0.000 0.935 293 Q CA -0.460 55.299 55.803 -0.073 0.000 0.887 293 Q CB 1.209 29.912 28.738 -0.059 0.000 1.223 293 Q HN 0.346 nan 8.270 nan 0.000 0.439 294 I N 2.038 122.500 120.570 -0.181 0.000 2.496 294 I HA 0.062 4.232 4.170 -0.001 0.000 0.285 294 I C 0.889 176.886 176.117 -0.200 0.000 1.080 294 I CA 0.025 61.167 61.300 -0.264 0.000 1.404 294 I CB 0.219 37.911 38.000 -0.513 0.000 1.403 294 I HN 0.356 nan 8.210 nan 0.000 0.539 295 E N 5.328 125.420 120.200 -0.180 0.000 2.313 295 E HA 0.232 4.581 4.350 -0.001 0.000 0.272 295 E C -0.290 176.212 176.600 -0.162 0.000 1.038 295 E CA -0.480 55.834 56.400 -0.143 0.000 0.863 295 E CB 1.117 30.743 29.700 -0.123 0.000 1.060 295 E HN 0.437 nan 8.360 nan 0.000 0.402 296 E N 0.932 121.058 120.200 -0.123 0.000 2.289 296 E HA 0.137 4.487 4.350 -0.001 0.000 0.278 296 E C 0.069 176.603 176.600 -0.110 0.000 1.032 296 E CA -0.269 56.069 56.400 -0.104 0.000 0.854 296 E CB 0.858 30.524 29.700 -0.057 0.000 1.046 296 E HN 0.414 nan 8.360 nan 0.000 0.409 297 S N 2.749 118.382 115.700 -0.111 0.000 2.661 297 S HA 0.391 4.861 4.470 -0.001 0.000 0.265 297 S C -0.675 173.919 174.600 -0.010 0.000 1.225 297 S CA -0.632 57.499 58.200 -0.115 0.000 0.986 297 S CB 0.670 63.794 63.200 -0.125 0.000 1.008 297 S HN 0.599 nan 8.310 nan 0.000 0.565 298 Y N -0.512 119.708 120.300 -0.133 0.000 2.436 298 Y HA 0.553 5.103 4.550 -0.001 0.000 0.327 298 Y C -0.885 174.953 175.900 -0.104 0.000 1.138 298 Y CA -0.217 57.812 58.100 -0.118 0.000 1.042 298 Y CB 1.498 39.870 38.460 -0.147 0.000 1.302 298 Y HN 1.015 nan 8.280 nan 0.000 0.439 299 S N 5.777 120.627 115.700 -1.418 0.000 2.543 299 S HA 0.344 4.814 4.470 -0.001 0.000 0.274 299 S C -0.086 173.917 174.600 -0.995 0.000 1.149 299 S CA -0.589 56.949 58.200 -1.104 0.000 0.866 299 S CB 1.289 64.213 63.200 -0.459 0.000 1.111 299 S HN 0.962 nan 8.310 nan 0.000 0.457 300 I N 2.558 122.802 120.570 -0.543 0.000 2.493 300 I HA 0.058 4.228 4.170 -0.001 0.000 0.254 300 I C 0.718 176.777 176.117 -0.098 0.000 1.160 300 I CA 0.948 62.150 61.300 -0.163 0.000 1.445 300 I CB 0.062 38.063 38.000 0.002 0.000 1.086 300 I HN 0.523 nan 8.210 nan 0.000 0.433 301 S N 0.708 116.347 115.700 -0.102 0.000 2.400 301 S HA 0.389 4.858 4.470 -0.001 0.000 0.295 301 S C 1.137 175.678 174.600 -0.098 0.000 1.113 301 S CA 0.115 58.279 58.200 -0.061 0.000 1.064 301 S CB 1.382 64.537 63.200 -0.076 0.000 0.990 301 S HN 0.429 nan 8.310 nan 0.000 0.502 302 A N 4.263 127.054 122.820 -0.048 0.000 1.940 302 A HA -0.033 4.287 4.320 -0.001 0.000 0.219 302 A C 2.111 179.672 177.584 -0.038 0.000 1.176 302 A CA 1.848 53.863 52.037 -0.037 0.000 0.631 302 A CB -0.970 18.027 19.000 -0.004 0.000 0.814 302 A HN 0.829 nan 8.150 nan 0.000 0.446 303 G N -1.055 107.727 108.800 -0.031 0.000 2.534 303 G HA2 0.088 4.048 3.960 -0.001 0.000 0.217 303 G HA3 0.088 4.048 3.960 -0.001 0.000 0.217 303 G C 1.201 176.069 174.900 -0.053 0.000 1.128 303 G CA 0.838 45.921 45.100 -0.027 0.000 0.784 303 G HN 0.461 nan 8.290 nan 0.000 0.542 304 L N -0.297 120.871 121.223 -0.092 0.000 2.766 304 L HA 0.243 4.583 4.340 -0.001 0.000 0.242 304 L C 0.371 177.200 176.870 -0.069 0.000 1.136 304 L CA -0.177 54.597 54.840 -0.111 0.000 0.933 304 L CB 0.556 42.463 42.059 -0.253 0.000 1.241 304 L HN -0.068 nan 8.230 nan 0.000 0.522 305 D N 1.293 121.657 120.400 -0.060 0.000 2.671 305 D HA 0.093 4.732 4.640 -0.001 0.000 0.228 305 D C -1.066 175.287 176.300 0.089 0.000 1.102 305 D CA 0.243 54.215 54.000 -0.047 0.000 1.044 305 D CB -0.299 40.450 40.800 -0.085 0.000 1.113 305 D HN 0.012 nan 8.370 nan 0.000 0.480 306 F N 2.309 122.201 119.950 -0.097 0.000 2.585 306 F HA 0.326 4.853 4.527 -0.001 0.000 0.319 306 F C -1.965 173.804 175.800 -0.052 0.000 1.165 306 F CA -2.018 55.937 58.000 -0.075 0.000 0.949 306 F CB 2.294 41.245 39.000 -0.081 0.000 1.218 306 F HN -0.085 nan 8.300 nan 0.000 0.453 307 P HA 0.026 nan 4.420 nan 0.000 0.252 307 P C -0.149 176.847 177.300 -0.507 0.000 1.265 307 P CA 0.741 63.564 63.100 -0.461 0.000 0.775 307 P CB 0.516 31.992 31.700 -0.375 0.000 1.128 308 S N -1.544 113.703 115.700 -0.754 0.000 2.851 308 S HA 0.697 5.167 4.470 -0.001 0.000 0.313 308 S C -1.473 173.136 174.600 0.016 0.000 1.163 308 S CA -0.660 57.355 58.200 -0.310 0.000 0.850 308 S CB 1.679 64.773 63.200 -0.176 0.000 1.245 308 S HN -0.114 nan 8.310 nan 0.000 0.558 309 V N 0.303 120.304 119.914 0.145 0.000 3.147 309 V HA 0.704 4.824 4.120 -0.001 0.000 0.299 309 V C 0.113 176.302 176.094 0.157 0.000 1.302 309 V CA 0.043 62.435 62.300 0.154 0.000 1.015 309 V CB 1.437 33.259 31.823 -0.003 0.000 1.086 309 V HN 1.178 nan 8.190 nan 0.000 0.437 310 G N 4.626 113.526 108.800 0.167 0.000 2.414 310 G HA2 0.352 4.312 3.960 -0.001 0.000 0.236 310 G HA3 0.352 4.312 3.960 -0.001 0.000 0.236 310 G C -1.310 173.606 174.900 0.027 0.000 1.293 310 G CA -0.124 45.048 45.100 0.120 0.000 0.869 310 G HN 0.685 nan 8.290 nan 0.000 0.556 311 P HA -0.158 nan 4.420 nan 0.000 0.220 311 P C 1.385 178.610 177.300 -0.125 0.000 1.148 311 P CA 1.029 64.159 63.100 0.051 0.000 0.803 311 P CB 0.276 32.169 31.700 0.321 0.000 0.782 312 Q N -1.102 118.379 119.800 -0.531 0.000 2.167 312 Q HA -0.176 4.163 4.340 -0.001 0.000 0.202 312 Q C 2.243 178.071 176.000 -0.286 0.000 0.970 312 Q CA 1.102 56.465 55.803 -0.733 0.000 0.855 312 Q CB -0.262 27.803 28.738 -1.122 0.000 0.911 312 Q HN 0.346 nan 8.270 nan 0.000 0.438 313 H N -0.658 118.331 119.070 -0.134 0.000 2.363 313 H HA -0.015 4.541 4.556 -0.001 0.000 0.301 313 H C 1.959 177.124 175.328 -0.273 0.000 1.074 313 H CA 1.336 57.330 56.048 -0.091 0.000 1.354 313 H CB -0.168 29.503 29.762 -0.152 0.000 1.397 313 H HN 0.420 nan 8.280 nan 0.000 0.516 314 A N 0.837 123.481 122.820 -0.295 0.000 1.908 314 A HA -0.243 4.077 4.320 -0.001 0.000 0.218 314 A C 2.306 179.618 177.584 -0.454 0.000 1.181 314 A CA 1.679 53.320 52.037 -0.660 0.000 0.627 314 A CB -0.988 17.233 19.000 -1.298 0.000 0.818 314 A HN 0.474 nan 8.150 nan 0.000 0.445 315 Y N 0.393 120.563 120.300 -0.216 0.000 2.163 315 Y HA -0.091 4.459 4.550 -0.000 0.000 0.288 315 Y C 1.937 177.922 175.900 0.142 0.000 1.136 315 Y CA 1.628 59.841 58.100 0.187 0.000 1.147 315 Y CB -0.363 38.301 38.460 0.341 0.000 0.987 315 Y HN 0.200 nan 8.280 nan 0.000 0.509 316 L N 0.289 121.499 121.223 -0.023 0.000 2.083 316 L HA -0.244 4.096 4.340 -0.001 0.000 0.209 316 L C 2.305 179.185 176.870 0.018 0.000 1.083 316 L CA 1.787 56.605 54.840 -0.035 0.000 0.752 316 L CB -0.728 41.433 42.059 0.169 0.000 0.899 316 L HN 0.313 nan 8.230 nan 0.000 0.433 317 N N 0.023 118.778 118.700 0.092 0.000 2.058 317 N HA -0.223 4.517 4.740 -0.001 0.000 0.191 317 N C 2.080 177.602 175.510 0.020 0.000 1.037 317 N CA 1.890 55.010 53.050 0.116 0.000 0.848 317 N CB -0.175 38.293 38.487 -0.031 0.000 1.021 317 N HN 0.296 nan 8.380 nan 0.000 0.422 318 S N 0.606 116.306 115.700 0.000 0.000 2.374 318 S HA -0.210 4.259 4.470 -0.001 0.000 0.227 318 S C 2.046 176.641 174.600 -0.009 0.000 1.037 318 S CA 1.547 59.779 58.200 0.054 0.000 1.024 318 S CB -1.092 62.246 63.200 0.229 0.000 0.861 318 S HN 0.588 nan 8.310 nan 0.000 0.456 319 I N -2.093 118.404 120.570 -0.122 0.000 3.428 319 I HA 0.466 4.636 4.170 -0.001 0.000 0.286 319 I C 1.513 177.586 176.117 -0.073 0.000 1.287 319 I CA 0.328 61.551 61.300 -0.128 0.000 1.396 319 I CB -0.837 36.999 38.000 -0.273 0.000 1.062 319 I HN 0.433 nan 8.210 nan 0.000 0.471 320 G N 2.293 111.064 108.800 -0.048 0.000 2.160 320 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.251 320 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.251 320 G C 0.899 175.774 174.900 -0.042 0.000 1.008 320 G CA 0.630 45.715 45.100 -0.025 0.000 0.724 320 G HN 0.523 nan 8.290 nan 0.000 0.514 321 R N 0.356 120.822 120.500 -0.058 0.000 2.093 321 R HA 0.544 4.883 4.340 -0.001 0.000 0.224 321 R C 1.432 177.665 176.300 -0.111 0.000 1.101 321 R CA 2.168 58.227 56.100 -0.069 0.000 0.979 321 R CB -0.220 30.046 30.300 -0.057 0.000 0.877 321 R HN 1.142 nan 8.270 nan 0.000 0.441 322 A N -0.010 122.760 122.820 -0.084 0.000 2.355 322 A HA 0.554 4.873 4.320 -0.001 0.000 0.324 322 A C -1.432 176.050 177.584 -0.171 0.000 1.117 322 A CA -0.848 51.058 52.037 -0.218 0.000 0.785 322 A CB 1.104 19.967 19.000 -0.228 0.000 1.254 322 A HN 0.280 nan 8.150 nan 0.000 0.453 323 D N 0.260 120.439 120.400 -0.367 0.000 2.248 323 D HA 0.532 5.172 4.640 -0.001 0.000 0.246 323 D C -1.524 174.472 176.300 -0.507 0.000 1.027 323 D CA 0.472 54.326 54.000 -0.244 0.000 0.853 323 D CB 1.499 42.203 40.800 -0.160 0.000 1.243 323 D HN 0.421 nan 8.370 nan 0.000 0.462 324 Y N 0.002 120.265 120.300 -0.062 0.000 2.425 324 Y HA 0.411 4.960 4.550 -0.000 0.000 0.344 324 Y C 0.432 176.277 175.900 -0.092 0.000 0.969 324 Y CA -0.922 57.136 58.100 -0.071 0.000 1.052 324 Y CB 1.865 40.292 38.460 -0.055 0.000 1.215 324 Y HN 0.125 nan 8.280 nan 0.000 0.451 325 V N -0.878 119.026 119.914 -0.018 0.000 3.158 325 V HA 0.962 5.081 4.120 -0.001 0.000 0.311 325 V C -0.530 175.566 176.094 0.003 0.000 1.181 325 V CA -1.044 61.221 62.300 -0.059 0.000 1.054 325 V CB 1.761 33.415 31.823 -0.282 0.000 1.085 325 V HN 0.758 nan 8.190 nan 0.000 0.446 326 S N 0.961 116.684 115.700 0.039 0.000 2.568 326 S HA 0.876 5.345 4.470 -0.001 0.000 0.293 326 S C -1.090 173.569 174.600 0.098 0.000 1.089 326 S CA -0.732 57.514 58.200 0.078 0.000 0.945 326 S CB 1.891 65.139 63.200 0.080 0.000 1.077 326 S HN 0.871 nan 8.310 nan 0.000 0.485 327 I N 2.633 123.288 120.570 0.142 0.000 2.569 327 I HA 0.359 4.528 4.170 -0.001 0.000 0.290 327 I C 0.691 176.885 176.117 0.128 0.000 1.088 327 I CA -0.170 61.208 61.300 0.131 0.000 1.047 327 I CB 2.044 40.120 38.000 0.128 0.000 1.237 327 I HN 1.069 nan 8.210 nan 0.000 0.421 328 T N 0.791 115.383 114.554 0.063 0.000 2.788 328 T HA 0.192 4.542 4.350 -0.001 0.000 0.287 328 T C 0.896 175.603 174.700 0.011 0.000 1.007 328 T CA -0.315 61.829 62.100 0.073 0.000 1.005 328 T CB 1.232 70.146 68.868 0.076 0.000 1.012 328 T HN 0.451 nan 8.240 nan 0.000 0.530 329 D N 0.642 121.086 120.400 0.073 0.000 2.106 329 D HA -0.105 4.535 4.640 -0.001 0.000 0.191 329 D C 1.753 178.049 176.300 -0.008 0.000 0.997 329 D CA 1.477 55.505 54.000 0.046 0.000 0.834 329 D CB -0.398 40.487 40.800 0.141 0.000 0.956 329 D HN 0.634 nan 8.370 nan 0.000 0.448 330 D N 0.443 120.863 120.400 0.033 0.000 2.149 330 D HA -0.122 4.518 4.640 -0.001 0.000 0.198 330 D C 1.966 178.259 176.300 -0.012 0.000 0.990 330 D CA 0.788 54.798 54.000 0.017 0.000 0.839 330 D CB -0.217 40.604 40.800 0.035 0.000 0.948 330 D HN 0.421 nan 8.370 nan 0.000 0.460 331 E N 0.399 120.583 120.200 -0.027 0.000 2.106 331 E HA -0.072 4.277 4.350 -0.001 0.000 0.192 331 E C 2.087 178.640 176.600 -0.078 0.000 0.984 331 E CA 0.890 57.268 56.400 -0.037 0.000 0.806 331 E CB -0.012 29.674 29.700 -0.023 0.000 0.750 331 E HN 0.193 nan 8.360 nan 0.000 0.458 332 A N 1.181 123.888 122.820 -0.188 0.000 1.898 332 A HA -0.129 4.191 4.320 -0.001 0.000 0.216 332 A C 2.177 179.724 177.584 -0.062 0.000 1.181 332 A CA 0.874 52.757 52.037 -0.257 0.000 0.620 332 A CB -0.574 18.013 19.000 -0.688 0.000 0.819 332 A HN 0.129 nan 8.150 nan 0.000 0.442 333 L N -0.584 120.605 121.223 -0.056 0.000 2.042 333 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 333 L C 2.802 179.716 176.870 0.073 0.000 1.076 333 L CA 1.753 56.583 54.840 -0.016 0.000 0.749 333 L CB -0.363 41.669 42.059 -0.045 0.000 0.893 333 L HN 0.510 nan 8.230 nan 0.000 0.432 334 E N 0.433 120.659 120.200 0.044 0.000 2.077 334 E HA -0.234 4.116 4.350 -0.001 0.000 0.193 334 E C 2.096 178.746 176.600 0.083 0.000 0.989 334 E CA 1.432 57.868 56.400 0.059 0.000 0.800 334 E CB 0.093 29.811 29.700 0.030 0.000 0.746 334 E HN 0.454 nan 8.360 nan 0.000 0.452 335 A N 0.480 123.344 122.820 0.073 0.000 1.930 335 A HA -0.145 4.175 4.320 -0.001 0.000 0.217 335 A C 2.101 179.756 177.584 0.120 0.000 1.175 335 A CA 1.138 53.218 52.037 0.072 0.000 0.627 335 A CB -0.891 18.137 19.000 0.048 0.000 0.815 335 A HN 0.433 nan 8.150 nan 0.000 0.443 336 F N 0.577 120.524 119.950 -0.004 0.000 2.051 336 F HA -0.178 4.349 4.527 -0.001 0.000 0.296 336 F C 2.214 178.019 175.800 0.009 0.000 1.122 336 F CA 2.273 60.276 58.000 0.005 0.000 1.201 336 F CB -0.172 38.830 39.000 0.003 0.000 0.978 336 F HN 0.095 nan 8.300 nan 0.000 0.472 337 K N -0.284 120.310 120.400 0.324 0.000 2.044 337 K HA -0.186 4.134 4.320 -0.001 0.000 0.210 337 K C 1.956 178.604 176.600 0.080 0.000 1.049 337 K CA 2.357 58.759 56.287 0.192 0.000 0.927 337 K CB -0.637 31.959 32.500 0.160 0.000 0.713 337 K HN 0.277 nan 8.250 nan 0.000 0.443 338 T N 1.390 116.006 114.554 0.103 0.000 2.746 338 T HA -0.144 4.205 4.350 -0.001 0.000 0.267 338 T C 1.692 176.458 174.700 0.110 0.000 1.039 338 T CA 1.156 63.347 62.100 0.153 0.000 1.142 338 T CB -0.190 68.738 68.868 0.100 0.000 0.866 338 T HN 0.078 nan 8.240 nan 0.000 0.444 339 L N 0.494 121.720 121.223 0.005 0.000 2.093 339 L HA 0.004 4.343 4.340 -0.001 0.000 0.208 339 L C 2.500 179.311 176.870 -0.099 0.000 1.085 339 L CA 1.351 56.164 54.840 -0.044 0.000 0.755 339 L CB -0.663 41.346 42.059 -0.084 0.000 0.904 339 L HN 0.319 nan 8.230 nan 0.000 0.435 340 C N -0.236 118.965 119.300 -0.165 0.000 2.442 340 C HA -0.146 4.313 4.460 -0.001 0.000 0.279 340 C C 2.767 177.664 174.990 -0.154 0.000 1.237 340 C CA 0.965 59.868 59.018 -0.192 0.000 1.722 340 C CB -0.993 26.616 27.740 -0.219 0.000 2.056 340 C HN 0.486 nan 8.230 nan 0.000 0.469 341 R N -0.441 119.954 120.500 -0.176 0.000 2.148 341 R HA -0.032 4.308 4.340 -0.001 0.000 0.223 341 R C 1.602 177.568 176.300 -0.558 0.000 1.088 341 R CA 0.914 56.806 56.100 -0.347 0.000 0.985 341 R CB -0.348 29.720 30.300 -0.387 0.000 0.880 341 R HN 0.724 nan 8.270 nan 0.000 0.451 342 H N -0.867 118.176 119.070 -0.044 0.000 2.874 342 H HA 0.213 4.769 4.556 -0.001 0.000 0.264 342 H C 0.829 176.129 175.328 -0.047 0.000 1.007 342 H CA 0.226 56.250 56.048 -0.041 0.000 1.207 342 H CB 1.122 30.863 29.762 -0.036 0.000 1.487 342 H HN 0.110 nan 8.280 nan 0.000 0.505 343 E N -0.053 120.153 120.200 0.010 0.000 2.606 343 E HA 0.144 4.494 4.350 -0.001 0.000 0.224 343 E C 1.030 177.604 176.600 -0.043 0.000 0.930 343 E CA 0.369 56.761 56.400 -0.013 0.000 1.125 343 E CB 1.286 30.976 29.700 -0.017 0.000 1.123 343 E HN 0.455 nan 8.360 nan 0.000 0.522 344 G N 2.341 111.101 108.800 -0.067 0.000 2.246 344 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.273 344 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.273 344 G C 0.108 174.961 174.900 -0.079 0.000 1.055 344 G CA 0.553 45.608 45.100 -0.075 0.000 0.851 344 G HN 0.224 nan 8.290 nan 0.000 0.500 345 I N -0.075 120.436 120.570 -0.099 0.000 2.466 345 I HA 0.454 4.623 4.170 -0.001 0.000 0.289 345 I C 0.300 176.307 176.117 -0.184 0.000 1.026 345 I CA -1.105 60.131 61.300 -0.107 0.000 1.078 345 I CB 1.920 39.874 38.000 -0.075 0.000 1.249 345 I HN -0.040 nan 8.210 nan 0.000 0.429 346 I N 8.235 128.688 120.570 -0.195 0.000 2.291 346 I HA 0.323 4.493 4.170 -0.001 0.000 0.290 346 I C -2.215 173.757 176.117 -0.241 0.000 1.050 346 I CA -1.621 59.484 61.300 -0.325 0.000 1.245 346 I CB 0.930 38.791 38.000 -0.231 0.000 1.405 346 I HN 0.264 nan 8.210 nan 0.000 0.478 347 P HA 0.349 nan 4.420 nan 0.000 0.285 347 P C -0.682 176.665 177.300 0.079 0.000 1.269 347 P CA -0.515 62.530 63.100 -0.091 0.000 0.844 347 P CB 1.555 33.208 31.700 -0.078 0.000 1.094 348 A N 1.934 124.839 122.820 0.141 0.000 2.425 348 A HA 0.149 4.468 4.320 -0.001 0.000 0.242 348 A C 1.690 179.444 177.584 0.284 0.000 1.077 348 A CA -0.366 51.798 52.037 0.211 0.000 0.781 348 A CB -0.662 18.424 19.000 0.144 0.000 1.020 348 A HN 0.654 nan 8.150 nan 0.000 0.494 349 L N 0.390 121.779 121.223 0.277 0.000 2.191 349 L HA -0.199 4.141 4.340 -0.001 0.000 0.212 349 L C 2.280 179.324 176.870 0.289 0.000 1.103 349 L CA 1.546 56.532 54.840 0.243 0.000 0.769 349 L CB -0.372 41.745 42.059 0.097 0.000 0.908 349 L HN 0.853 nan 8.230 nan 0.000 0.438 350 E N -0.237 120.078 120.200 0.192 0.000 2.031 350 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 350 E C 2.262 178.966 176.600 0.173 0.000 0.994 350 E CA 1.596 58.070 56.400 0.123 0.000 0.800 350 E CB -0.298 29.427 29.700 0.041 0.000 0.752 350 E HN 0.283 nan 8.360 nan 0.000 0.447 351 S N 0.485 116.271 115.700 0.144 0.000 2.400 351 S HA -0.138 4.332 4.470 -0.001 0.000 0.232 351 S C 2.039 176.725 174.600 0.144 0.000 1.025 351 S CA 1.059 59.328 58.200 0.115 0.000 0.993 351 S CB -0.288 62.965 63.200 0.089 0.000 0.808 351 S HN 0.106 nan 8.310 nan 0.000 0.478 352 S N 0.850 116.665 115.700 0.191 0.000 2.419 352 S HA -0.107 4.363 4.470 -0.001 0.000 0.233 352 S C 1.564 176.227 174.600 0.104 0.000 1.016 352 S CA 1.057 59.352 58.200 0.158 0.000 0.974 352 S CB -0.316 63.017 63.200 0.221 0.000 0.786 352 S HN 0.598 nan 8.310 nan 0.000 0.492 353 H N 1.451 120.564 119.070 0.072 0.000 2.321 353 H HA 0.101 4.657 4.556 -0.000 0.000 0.300 353 H C 2.348 177.718 175.328 0.071 0.000 1.087 353 H CA 1.443 57.527 56.048 0.060 0.000 1.319 353 H CB -0.486 29.297 29.762 0.035 0.000 1.379 353 H HN 0.404 nan 8.280 nan 0.000 0.501 354 A N 0.454 123.383 122.820 0.183 0.000 1.898 354 A HA -0.118 4.202 4.320 -0.001 0.000 0.216 354 A C 2.288 179.946 177.584 0.124 0.000 1.181 354 A CA 1.444 53.560 52.037 0.132 0.000 0.620 354 A CB -0.766 18.285 19.000 0.086 0.000 0.819 354 A HN 0.341 nan 8.150 nan 0.000 0.442 355 L N -0.135 121.145 121.223 0.095 0.000 2.046 355 L HA -0.064 4.275 4.340 -0.001 0.000 0.208 355 L C 2.682 179.584 176.870 0.054 0.000 1.077 355 L CA 2.165 57.044 54.840 0.065 0.000 0.747 355 L CB -0.754 41.336 42.059 0.051 0.000 0.896 355 L HN 0.344 nan 8.230 nan 0.000 0.432 356 A N -1.392 121.462 122.820 0.057 0.000 1.948 356 A HA -0.339 3.980 4.320 -0.001 0.000 0.220 356 A C 2.266 179.877 177.584 0.044 0.000 1.177 356 A CA 2.063 54.120 52.037 0.034 0.000 0.636 356 A CB -1.060 17.943 19.000 0.005 0.000 0.815 356 A HN 0.741 nan 8.150 nan 0.000 0.449 357 H N -0.486 118.594 119.070 0.017 0.000 2.363 357 H HA 0.181 4.737 4.556 -0.000 0.000 0.301 357 H C 2.175 177.507 175.328 0.006 0.000 1.074 357 H CA 1.577 57.634 56.048 0.015 0.000 1.354 357 H CB -0.210 29.567 29.762 0.026 0.000 1.397 357 H HN 0.385 nan 8.280 nan 0.000 0.516 358 A N 0.475 123.286 122.820 -0.014 0.000 1.933 358 A HA -0.083 4.237 4.320 -0.001 0.000 0.218 358 A C 2.411 179.936 177.584 -0.099 0.000 1.175 358 A CA 1.370 53.372 52.037 -0.057 0.000 0.628 358 A CB -0.766 18.241 19.000 0.011 0.000 0.814 358 A HN 0.476 nan 8.150 nan 0.000 0.444 359 L N -0.843 120.335 121.223 -0.074 0.000 2.093 359 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 359 L C 2.601 179.411 176.870 -0.100 0.000 1.085 359 L CA 1.720 56.518 54.840 -0.070 0.000 0.755 359 L CB -0.376 41.658 42.059 -0.042 0.000 0.904 359 L HN 0.463 nan 8.230 nan 0.000 0.435 360 K N 0.433 120.747 120.400 -0.144 0.000 2.026 360 K HA -0.181 4.139 4.320 -0.001 0.000 0.208 360 K C 2.214 178.702 176.600 -0.187 0.000 1.048 360 K CA 1.398 57.589 56.287 -0.161 0.000 0.929 360 K CB -0.040 32.348 32.500 -0.188 0.000 0.713 360 K HN 0.152 nan 8.250 nan 0.000 0.439 361 M N 0.759 120.195 119.600 -0.273 0.000 2.108 361 M HA -0.228 4.252 4.480 -0.001 0.000 0.261 361 M C 2.419 178.652 176.300 -0.112 0.000 1.066 361 M CA 2.103 57.282 55.300 -0.202 0.000 1.107 361 M CB -0.308 32.170 32.600 -0.204 0.000 1.356 361 M HN 0.375 nan 8.290 nan 0.000 0.406 362 M N -0.522 119.019 119.600 -0.098 0.000 2.156 362 M HA -0.117 4.362 4.480 -0.001 0.000 0.264 362 M C 1.964 178.228 176.300 -0.061 0.000 1.067 362 M CA 1.714 56.974 55.300 -0.068 0.000 1.131 362 M CB -0.396 32.168 32.600 -0.061 0.000 1.368 362 M HN -0.025 nan 8.290 nan 0.000 0.416 363 R N 0.624 121.085 120.500 -0.066 0.000 2.092 363 R HA -0.030 4.310 4.340 -0.001 0.000 0.231 363 R C 2.133 178.405 176.300 -0.047 0.000 1.119 363 R CA 1.950 58.017 56.100 -0.054 0.000 0.970 363 R CB -0.242 30.026 30.300 -0.053 0.000 0.864 363 R HN 0.595 nan 8.270 nan 0.000 0.440 364 E N 0.239 120.408 120.200 -0.053 0.000 2.106 364 E HA -0.137 4.212 4.350 -0.001 0.000 0.192 364 E C 0.165 176.744 176.600 -0.034 0.000 0.984 364 E CA 0.869 57.245 56.400 -0.041 0.000 0.806 364 E CB 0.258 29.931 29.700 -0.045 0.000 0.750 364 E HN 0.376 nan 8.360 nan 0.000 0.458 365 Q N 0.128 119.905 119.800 -0.038 0.000 3.122 365 Q HA 0.143 4.482 4.340 -0.001 0.000 0.282 365 Q C -2.169 173.812 176.000 -0.031 0.000 0.947 365 Q CA -1.296 54.489 55.803 -0.030 0.000 0.812 365 Q CB 1.414 30.136 28.738 -0.028 0.000 1.333 365 Q HN 0.073 nan 8.270 nan 0.000 0.430 366 P HA -0.164 nan 4.420 nan 0.000 0.222 366 P C 0.194 177.479 177.300 -0.026 0.000 1.147 366 P CA 1.148 64.230 63.100 -0.030 0.000 0.790 366 P CB 0.455 32.137 31.700 -0.030 0.000 0.780 367 E N -0.500 119.687 120.200 -0.022 0.000 2.481 367 E HA 0.073 4.422 4.350 -0.001 0.000 0.198 367 E C 0.736 177.326 176.600 -0.016 0.000 1.027 367 E CA -0.236 56.154 56.400 -0.018 0.000 0.900 367 E CB 0.170 29.860 29.700 -0.015 0.000 0.993 367 E HN 0.233 nan 8.360 nan 0.000 0.482 368 K N 2.433 122.822 120.400 -0.019 0.000 2.276 368 K HA 0.068 4.388 4.320 -0.001 0.000 0.285 368 K C -0.465 176.126 176.600 -0.016 0.000 1.062 368 K CA -0.138 56.139 56.287 -0.017 0.000 0.918 368 K CB 0.736 33.224 32.500 -0.020 0.000 1.055 368 K HN -0.086 nan 8.250 nan 0.000 0.477 369 E N 4.777 124.970 120.200 -0.012 0.000 2.129 369 E HA -0.008 4.342 4.350 -0.001 0.000 0.283 369 E C -1.120 175.475 176.600 -0.007 0.000 1.080 369 E CA -0.122 56.273 56.400 -0.008 0.000 0.867 369 E CB 0.555 30.252 29.700 -0.004 0.000 1.056 369 E HN 0.591 nan 8.360 nan 0.000 0.404 370 Q N 3.421 123.218 119.800 -0.006 0.000 2.353 370 Q HA 0.390 4.730 4.340 -0.001 0.000 0.275 370 Q C -1.644 174.361 176.000 0.009 0.000 1.029 370 Q CA -1.061 54.739 55.803 -0.005 0.000 0.848 370 Q CB 1.273 30.002 28.738 -0.015 0.000 1.390 370 Q HN 0.417 nan 8.270 nan 0.000 0.401 371 L N 3.262 124.494 121.223 0.015 0.000 2.295 371 L HA 0.516 4.856 4.340 -0.001 0.000 0.281 371 L C -1.791 175.096 176.870 0.028 0.000 1.018 371 L CA -0.313 54.554 54.840 0.045 0.000 0.841 371 L CB 0.932 43.021 42.059 0.049 0.000 1.218 371 L HN 0.704 nan 8.230 nan 0.000 0.424 372 L N 5.319 126.572 121.223 0.049 0.000 2.330 372 L HA 0.756 5.095 4.340 -0.001 0.000 0.271 372 L C -0.798 176.118 176.870 0.077 0.000 1.013 372 L CA -1.142 53.716 54.840 0.031 0.000 0.816 372 L CB 2.069 44.139 42.059 0.019 0.000 1.287 372 L HN 0.228 nan 8.230 nan 0.000 0.435 373 V N 2.531 122.466 119.914 0.037 0.000 2.531 373 V HA 0.427 4.546 4.120 -0.001 0.000 0.301 373 V C -0.216 175.912 176.094 0.056 0.000 1.034 373 V CA -0.627 61.711 62.300 0.064 0.000 0.865 373 V CB 2.262 34.097 31.823 0.019 0.000 0.995 373 V HN 0.429 nan 8.190 nan 0.000 0.424 374 V N 3.466 123.425 119.914 0.075 0.000 2.483 374 V HA 0.418 4.538 4.120 -0.001 0.000 0.295 374 V C 0.069 176.203 176.094 0.065 0.000 1.035 374 V CA -0.727 61.613 62.300 0.067 0.000 0.896 374 V CB 2.031 33.891 31.823 0.061 0.000 0.986 374 V HN 0.889 nan 8.190 nan 0.000 0.447 375 N N 3.651 122.382 118.700 0.052 0.000 2.415 375 N HA 0.174 4.914 4.740 -0.001 0.000 0.246 375 N C -0.589 174.936 175.510 0.026 0.000 1.078 375 N CA -0.298 52.772 53.050 0.033 0.000 0.942 375 N CB 0.726 39.210 38.487 -0.005 0.000 1.140 375 N HN 0.564 nan 8.380 nan 0.000 0.501 376 L N 3.923 125.171 121.223 0.041 0.000 2.395 376 L HA 0.159 4.498 4.340 -0.001 0.000 0.268 376 L C 1.505 178.404 176.870 0.048 0.000 1.223 376 L CA 0.180 55.045 54.840 0.042 0.000 1.093 376 L CB -0.666 41.416 42.059 0.039 0.000 1.349 376 L HN 0.667 nan 8.230 nan 0.000 0.427 377 S N 1.226 116.947 115.700 0.035 0.000 2.402 377 S HA 0.042 4.512 4.470 -0.001 0.000 0.233 377 S C 0.935 175.629 174.600 0.156 0.000 1.030 377 S CA 0.672 58.908 58.200 0.060 0.000 1.003 377 S CB -0.419 62.750 63.200 -0.053 0.000 0.813 377 S HN 0.692 nan 8.310 nan 0.000 0.477 378 G N 0.421 109.289 108.800 0.112 0.000 2.600 378 G HA2 0.584 4.544 3.960 -0.001 0.000 0.293 378 G HA3 0.584 4.544 3.960 -0.001 0.000 0.293 378 G C -1.424 173.517 174.900 0.068 0.000 1.408 378 G CA -1.251 43.908 45.100 0.098 0.000 0.782 378 G HN 0.531 nan 8.290 nan 0.000 0.482 379 R N -1.179 119.354 120.500 0.054 0.000 2.532 379 R HA 0.656 4.996 4.340 -0.001 0.000 0.272 379 R C 0.771 177.111 176.300 0.067 0.000 1.032 379 R CA -0.161 55.961 56.100 0.036 0.000 1.089 379 R CB 1.487 31.797 30.300 0.017 0.000 1.098 379 R HN 0.660 nan 8.270 nan 0.000 0.526 380 G N 0.384 109.226 108.800 0.070 0.000 3.284 380 G HA2 -0.039 3.921 3.960 -0.001 0.000 0.236 380 G HA3 -0.039 3.921 3.960 -0.001 0.000 0.236 380 G C -0.051 174.932 174.900 0.139 0.000 1.158 380 G CA -0.238 44.961 45.100 0.164 0.000 0.774 380 G HN 0.723 nan 8.290 nan 0.000 0.545 381 D N 1.644 122.089 120.400 0.074 0.000 2.149 381 D HA -0.191 4.449 4.640 -0.001 0.000 0.194 381 D C 2.515 178.870 176.300 0.092 0.000 1.001 381 D CA 1.507 55.539 54.000 0.052 0.000 0.849 381 D CB 0.072 40.898 40.800 0.044 0.000 0.939 381 D HN 0.561 nan 8.370 nan 0.000 0.449 382 K N 0.272 120.744 120.400 0.119 0.000 2.209 382 K HA -0.133 4.187 4.320 -0.001 0.000 0.204 382 K C 0.749 177.450 176.600 0.169 0.000 1.048 382 K CA 1.381 57.759 56.287 0.152 0.000 0.940 382 K CB 0.085 32.656 32.500 0.118 0.000 0.729 382 K HN 0.092 nan 8.250 nan 0.000 0.451 383 D N 1.564 122.049 120.400 0.141 0.000 2.346 383 D HA 0.027 4.666 4.640 -0.001 0.000 0.206 383 D C 2.016 178.348 176.300 0.054 0.000 1.001 383 D CA 0.561 54.624 54.000 0.105 0.000 0.871 383 D CB 0.040 40.910 40.800 0.117 0.000 0.943 383 D HN 0.451 nan 8.370 nan 0.000 0.518 384 I N -1.704 118.868 120.570 0.004 0.000 2.248 384 I HA -0.277 3.893 4.170 -0.001 0.000 0.248 384 I C 1.913 177.891 176.117 -0.231 0.000 1.107 384 I CA 1.419 62.628 61.300 -0.151 0.000 1.373 384 I CB -0.789 37.002 38.000 -0.349 0.000 1.055 384 I HN -0.224 nan 8.210 nan 0.000 0.418 385 F N 1.860 121.842 119.950 0.054 0.000 2.146 385 F HA -0.102 4.425 4.527 -0.001 0.000 0.298 385 F C 2.754 178.596 175.800 0.069 0.000 1.096 385 F CA 1.793 59.820 58.000 0.046 0.000 1.275 385 F CB -1.121 37.894 39.000 0.024 0.000 1.008 385 F HN -0.005 nan 8.300 nan 0.000 0.480 386 T N 0.030 114.704 114.554 0.200 0.000 2.643 386 T HA -0.147 4.203 4.350 -0.001 0.000 0.264 386 T C 2.233 176.952 174.700 0.031 0.000 1.045 386 T CA 1.620 63.783 62.100 0.105 0.000 1.155 386 T CB -0.584 68.324 68.868 0.067 0.000 0.863 386 T HN -0.007 nan 8.240 nan 0.000 0.420 387 V N 0.937 120.816 119.914 -0.057 0.000 2.295 387 V HA -0.205 3.914 4.120 -0.001 0.000 0.246 387 V C 2.252 178.322 176.094 -0.039 0.000 1.049 387 V CA 2.282 64.484 62.300 -0.163 0.000 1.024 387 V CB -0.783 30.748 31.823 -0.487 0.000 0.648 387 V HN 0.623 nan 8.190 nan 0.000 0.447 388 H N 0.623 119.660 119.070 -0.054 0.000 2.353 388 H HA -0.226 4.329 4.556 -0.001 0.000 0.298 388 H C 1.865 177.197 175.328 0.006 0.000 1.103 388 H CA 2.308 58.346 56.048 -0.016 0.000 1.293 388 H CB -0.127 29.622 29.762 -0.023 0.000 1.372 388 H HN 0.403 nan 8.280 nan 0.000 0.501 389 D N -0.616 119.858 120.400 0.123 0.000 2.312 389 D HA -0.035 4.605 4.640 -0.001 0.000 0.211 389 D C 1.936 178.233 176.300 -0.005 0.000 0.964 389 D CA 0.821 54.870 54.000 0.080 0.000 0.877 389 D CB 0.100 40.989 40.800 0.148 0.000 0.924 389 D HN 0.533 nan 8.370 nan 0.000 0.515 390 I N -0.345 120.208 120.570 -0.027 0.000 2.429 390 I HA -0.091 4.079 4.170 -0.001 0.000 0.247 390 I C 2.147 178.229 176.117 -0.059 0.000 1.099 390 I CA 0.266 61.547 61.300 -0.032 0.000 1.422 390 I CB 0.126 38.108 38.000 -0.030 0.000 1.112 390 I HN -0.045 nan 8.210 nan 0.000 0.430 391 L N 0.886 122.055 121.223 -0.090 0.000 2.079 391 L HA -0.264 4.076 4.340 -0.001 0.000 0.210 391 L C 2.624 179.421 176.870 -0.123 0.000 1.081 391 L CA 1.567 56.350 54.840 -0.095 0.000 0.752 391 L CB -0.565 41.437 42.059 -0.095 0.000 0.896 391 L HN 0.275 nan 8.230 nan 0.000 0.433 392 K N 0.426 120.707 120.400 -0.197 0.000 2.002 392 K HA -0.167 4.153 4.320 -0.001 0.000 0.209 392 K C 2.001 178.550 176.600 -0.085 0.000 1.048 392 K CA 1.399 57.574 56.287 -0.187 0.000 0.930 392 K CB -0.116 32.229 32.500 -0.258 0.000 0.714 392 K HN 0.250 nan 8.250 nan 0.000 0.438 393 A N 1.098 123.883 122.820 -0.059 0.000 2.234 393 A HA -0.133 4.187 4.320 -0.001 0.000 0.216 393 A C 1.778 179.347 177.584 -0.025 0.000 1.167 393 A CA 1.193 53.214 52.037 -0.027 0.000 0.698 393 A CB -0.273 18.720 19.000 -0.012 0.000 0.779 393 A HN 0.354 nan 8.150 nan 0.000 0.475 394 R N -2.542 117.938 120.500 -0.034 0.000 2.257 394 R HA 0.306 4.645 4.340 -0.001 0.000 0.195 394 R C 0.995 177.280 176.300 -0.025 0.000 0.921 394 R CA 0.582 56.667 56.100 -0.025 0.000 1.069 394 R CB 0.331 30.617 30.300 -0.022 0.000 1.115 394 R HN 0.677 nan 8.270 nan 0.000 0.571 395 G N 2.018 110.796 108.800 -0.036 0.000 2.288 395 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.205 395 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.205 395 G C -0.100 174.783 174.900 -0.028 0.000 1.071 395 G CA -0.147 44.934 45.100 -0.031 0.000 0.788 395 G HN 0.397 nan 8.290 nan 0.000 0.491 396 E N -1.135 119.042 120.200 -0.038 0.000 2.603 396 E HA 0.584 4.934 4.350 -0.001 0.000 0.211 396 E C 0.434 177.013 176.600 -0.034 0.000 0.995 396 E CA -0.067 56.318 56.400 -0.025 0.000 0.990 396 E CB 1.127 30.819 29.700 -0.014 0.000 1.036 396 E HN 0.519 nan 8.360 nan 0.000 0.475 397 I N 0.000 120.533 120.570 -0.062 0.000 2.984 397 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 397 I CA 0.000 61.253 61.300 -0.079 0.000 1.566 397 I CB 0.000 37.914 38.000 -0.143 0.000 1.214 397 I HN 0.000 nan 8.210 nan 0.000 0.494