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 1bks_1_B DATA FIRST_RESID 3 DATA SEQUENCE TLLNPYFGEF GGMYVPQILM PALNQLEEAF VRAQKDPEFQ AQFADLLKNY DATA SEQUENCE AGRPTALTKC QNITAGTRTT LYLKREDLLH GGAHKTNQVL 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 AR 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 0.000 174.693 174.700 -0.011 0.000 1.109 3 T CA 0.000 62.092 62.100 -0.014 0.000 1.349 3 T CB 0.000 68.855 68.868 -0.021 0.000 0.612 4 L N 0.273 121.507 121.223 0.018 0.000 2.156 4 L HA 0.305 4.644 4.340 -0.001 0.000 0.208 4 L C 0.706 177.584 176.870 0.012 0.000 1.095 4 L CA 0.809 55.656 54.840 0.013 0.000 0.770 4 L CB -0.337 41.733 42.059 0.020 0.000 0.914 4 L HN 0.478 nan 8.230 nan 0.000 0.439 5 L N -1.511 119.737 121.223 0.041 0.000 2.286 5 L HA 0.365 4.704 4.340 -0.001 0.000 0.265 5 L C -0.125 176.635 176.870 -0.183 0.000 1.012 5 L CA -0.898 53.943 54.840 0.001 0.000 0.818 5 L CB 0.877 43.015 42.059 0.133 0.000 1.337 5 L HN -0.123 nan 8.230 nan 0.000 0.438 6 N N 1.432 119.983 118.700 -0.247 0.000 2.411 6 N HA 0.185 4.925 4.740 -0.001 0.000 0.259 6 N C -1.995 173.097 175.510 -0.697 0.000 1.103 6 N CA -1.572 51.255 53.050 -0.373 0.000 0.954 6 N CB 1.427 39.748 38.487 -0.277 0.000 1.085 6 N HN 0.282 nan 8.380 nan 0.000 0.485 7 P HA 0.051 nan 4.420 nan 0.000 0.241 7 P C -0.765 176.046 177.300 -0.816 0.000 1.191 7 P CA 0.821 63.308 63.100 -1.023 0.000 0.771 7 P CB 0.050 31.271 31.700 -0.797 0.000 0.929 8 Y N -0.886 119.100 120.300 -0.524 0.000 2.429 8 Y HA 0.484 5.034 4.550 -0.001 0.000 0.342 8 Y C -0.074 175.446 175.900 -0.634 0.000 1.004 8 Y CA -0.974 56.888 58.100 -0.396 0.000 1.075 8 Y CB 1.291 39.610 38.460 -0.235 0.000 1.214 8 Y HN -0.305 nan 8.280 nan 0.000 0.455 9 F N 2.166 122.127 119.950 0.019 0.000 2.359 9 F HA 0.531 5.058 4.527 -0.000 0.000 0.369 9 F C 0.906 176.539 175.800 -0.279 0.000 1.084 9 F CA -0.376 57.437 58.000 -0.312 0.000 1.096 9 F CB 0.940 39.827 39.000 -0.189 0.000 1.335 9 F HN 0.777 nan 8.300 nan 0.000 0.457 10 G N 3.203 111.810 108.800 -0.322 0.000 2.596 10 G HA2 -0.393 3.567 3.960 -0.001 0.000 0.304 10 G HA3 -0.393 3.567 3.960 -0.001 0.000 0.304 10 G C 1.133 176.027 174.900 -0.009 0.000 1.189 10 G CA 0.740 45.863 45.100 0.038 0.000 0.986 10 G HN 0.724 nan 8.290 nan 0.000 0.548 11 E N 0.160 120.269 120.200 -0.152 0.000 2.452 11 E HA 0.378 4.727 4.350 -0.001 0.000 0.197 11 E C 0.405 176.903 176.600 -0.170 0.000 1.022 11 E CA -0.241 55.957 56.400 -0.337 0.000 0.890 11 E CB 0.063 29.423 29.700 -0.566 0.000 0.918 11 E HN 0.436 nan 8.360 nan 0.000 0.496 12 F N 0.936 121.094 119.950 0.347 0.000 2.385 12 F HA 0.644 5.171 4.527 -0.001 0.000 0.336 12 F C 1.212 177.222 175.800 0.350 0.000 1.100 12 F CA 0.276 58.480 58.000 0.340 0.000 1.116 12 F CB 1.765 40.925 39.000 0.266 0.000 1.166 12 F HN 0.146 nan 8.300 nan 0.000 0.511 13 G N 0.353 109.379 108.800 0.378 0.000 2.317 13 G HA2 0.451 4.411 3.960 -0.001 0.000 0.196 13 G HA3 0.451 4.411 3.960 -0.001 0.000 0.196 13 G C -0.169 174.579 174.900 -0.252 0.000 1.255 13 G CA -0.017 45.106 45.100 0.038 0.000 1.243 13 G HN 1.864 nan 8.290 nan 0.000 0.535 14 G N -1.241 107.018 108.800 -0.900 0.000 2.728 14 G HA2 0.291 4.251 3.960 -0.001 0.000 0.294 14 G HA3 0.291 4.251 3.960 -0.001 0.000 0.294 14 G C -0.099 174.594 174.900 -0.346 0.000 1.342 14 G CA 0.467 45.044 45.100 -0.872 0.000 0.866 14 G HN 1.568 nan 8.290 nan 0.000 0.534 15 M N 0.526 119.878 119.600 -0.414 0.000 2.488 15 M HA 0.352 4.832 4.480 -0.001 0.000 0.204 15 M C -1.041 175.090 176.300 -0.282 0.000 0.969 15 M CA -0.092 55.066 55.300 -0.235 0.000 0.720 15 M CB 1.107 33.602 32.600 -0.176 0.000 1.427 15 M HN 0.416 nan 8.290 nan 0.000 0.427 16 Y N 1.688 121.987 120.300 -0.001 0.000 2.736 16 Y HA 0.409 4.959 4.550 -0.000 0.000 0.339 16 Y C 0.309 176.229 175.900 0.033 0.000 1.301 16 Y CA -0.792 57.326 58.100 0.029 0.000 1.676 16 Y CB -0.058 38.435 38.460 0.055 0.000 1.725 16 Y HN 0.325 nan 8.280 nan 0.000 0.466 17 V N -1.276 118.689 119.914 0.086 0.000 3.001 17 V HA 0.757 4.877 4.120 -0.001 0.000 0.314 17 V C -2.601 173.513 176.094 0.033 0.000 1.099 17 V CA -3.294 59.047 62.300 0.069 0.000 0.989 17 V CB 1.611 33.460 31.823 0.043 0.000 1.040 17 V HN 0.114 nan 8.190 nan 0.000 0.434 18 P HA 0.116 nan 4.420 nan 0.000 0.267 18 P C 0.435 177.719 177.300 -0.026 0.000 1.201 18 P CA 0.168 63.273 63.100 0.009 0.000 0.775 18 P CB 0.485 32.191 31.700 0.009 0.000 0.854 19 Q N 2.112 121.895 119.800 -0.028 0.000 2.152 19 Q HA -0.181 4.159 4.340 -0.001 0.000 0.206 19 Q C 1.703 177.654 176.000 -0.081 0.000 0.985 19 Q CA 1.499 57.273 55.803 -0.049 0.000 0.863 19 Q CB -0.835 27.883 28.738 -0.033 0.000 0.904 19 Q HN 0.567 nan 8.270 nan 0.000 0.422 20 I N -0.623 119.902 120.570 -0.075 0.000 2.315 20 I HA -0.277 3.892 4.170 -0.001 0.000 0.251 20 I C 1.221 177.206 176.117 -0.220 0.000 1.125 20 I CA 1.144 62.384 61.300 -0.101 0.000 1.392 20 I CB 0.122 38.090 38.000 -0.054 0.000 1.065 20 I HN 0.276 nan 8.210 nan 0.000 0.424 21 L N -0.236 120.846 121.223 -0.234 0.000 2.558 21 L HA -0.036 4.304 4.340 -0.001 0.000 0.225 21 L C 2.289 178.936 176.870 -0.372 0.000 1.128 21 L CA -0.159 54.454 54.840 -0.378 0.000 0.868 21 L CB -0.203 41.731 42.059 -0.209 0.000 1.006 21 L HN 0.232 nan 8.230 nan 0.000 0.454 22 M N 0.044 119.495 119.600 -0.249 0.000 2.117 22 M HA -0.111 4.369 4.480 -0.001 0.000 0.262 22 M C -0.228 175.929 176.300 -0.238 0.000 1.065 22 M CA 1.967 57.150 55.300 -0.195 0.000 1.114 22 M CB -1.980 30.542 32.600 -0.129 0.000 1.361 22 M HN 0.055 nan 8.290 nan 0.000 0.408 23 P HA -0.082 nan 4.420 nan 0.000 0.215 23 P C 1.343 178.425 177.300 -0.363 0.000 1.153 23 P CA 1.950 64.886 63.100 -0.273 0.000 0.853 23 P CB -0.202 31.366 31.700 -0.220 0.000 0.788 24 A N -0.575 121.806 122.820 -0.731 0.000 1.877 24 A HA -0.152 4.168 4.320 -0.001 0.000 0.216 24 A C 2.226 179.664 177.584 -0.243 0.000 1.186 24 A CA 1.434 53.049 52.037 -0.703 0.000 0.620 24 A CB -1.648 16.456 19.000 -1.493 0.000 0.822 24 A HN 0.100 nan 8.150 nan 0.000 0.443 25 L N -0.281 120.815 121.223 -0.212 0.000 2.056 25 L HA -0.186 4.153 4.340 -0.001 0.000 0.207 25 L C 2.338 179.155 176.870 -0.089 0.000 1.078 25 L CA 1.177 55.979 54.840 -0.064 0.000 0.749 25 L CB -0.686 41.342 42.059 -0.051 0.000 0.901 25 L HN 0.403 nan 8.230 nan 0.000 0.433 26 N N -0.175 118.466 118.700 -0.097 0.000 2.166 26 N HA -0.232 4.508 4.740 -0.001 0.000 0.186 26 N C 1.853 177.340 175.510 -0.038 0.000 1.019 26 N CA 1.186 54.199 53.050 -0.063 0.000 0.856 26 N CB -0.135 38.315 38.487 -0.063 0.000 0.993 26 N HN 0.460 nan 8.380 nan 0.000 0.426 27 Q N 0.617 120.400 119.800 -0.028 0.000 2.050 27 Q HA -0.133 4.206 4.340 -0.001 0.000 0.202 27 Q C 2.137 178.158 176.000 0.035 0.000 0.980 27 Q CA 1.011 56.827 55.803 0.021 0.000 0.840 27 Q CB -0.114 28.664 28.738 0.066 0.000 0.898 27 Q HN 0.189 nan 8.270 nan 0.000 0.424 28 L N 1.471 122.721 121.223 0.045 0.000 2.042 28 L HA -0.205 4.135 4.340 -0.001 0.000 0.210 28 L C 2.258 179.108 176.870 -0.034 0.000 1.076 28 L CA 2.354 57.216 54.840 0.038 0.000 0.749 28 L CB -0.675 41.405 42.059 0.036 0.000 0.893 28 L HN 0.364 nan 8.230 nan 0.000 0.432 29 E N -0.715 119.433 120.200 -0.086 0.000 2.106 29 E HA -0.242 4.108 4.350 -0.001 0.000 0.192 29 E C 1.944 178.552 176.600 0.013 0.000 0.984 29 E CA 1.294 57.649 56.400 -0.076 0.000 0.806 29 E CB -0.099 29.536 29.700 -0.109 0.000 0.750 29 E HN 0.682 nan 8.360 nan 0.000 0.458 30 E N 0.217 120.416 120.200 -0.003 0.000 2.051 30 E HA -0.198 4.152 4.350 -0.001 0.000 0.192 30 E C 2.070 178.654 176.600 -0.026 0.000 0.991 30 E CA 1.019 57.413 56.400 -0.010 0.000 0.799 30 E CB -0.145 29.549 29.700 -0.010 0.000 0.748 30 E HN 0.354 nan 8.360 nan 0.000 0.449 31 A N 0.988 123.800 122.820 -0.013 0.000 1.902 31 A HA -0.192 4.127 4.320 -0.001 0.000 0.217 31 A C 1.990 179.520 177.584 -0.090 0.000 1.181 31 A CA 1.194 53.207 52.037 -0.040 0.000 0.623 31 A CB -0.727 18.274 19.000 0.001 0.000 0.818 31 A HN 0.362 nan 8.150 nan 0.000 0.443 32 F N 0.700 120.543 119.950 -0.179 0.000 2.134 32 F HA -0.128 4.398 4.527 -0.001 0.000 0.299 32 F C 2.145 177.817 175.800 -0.214 0.000 1.097 32 F CA 1.865 59.727 58.000 -0.230 0.000 1.264 32 F CB -0.342 38.509 39.000 -0.250 0.000 1.001 32 F HN 0.018 nan 8.300 nan 0.000 0.479 33 V N 2.632 122.398 119.914 -0.247 0.000 2.343 33 V HA -0.321 3.798 4.120 -0.001 0.000 0.247 33 V C 2.699 178.612 176.094 -0.303 0.000 1.051 33 V CA 2.353 64.476 62.300 -0.295 0.000 1.036 33 V CB -0.972 30.795 31.823 -0.092 0.000 0.654 33 V HN 0.461 nan 8.190 nan 0.000 0.451 34 R N 1.369 121.733 120.500 -0.228 0.000 2.073 34 R HA -0.112 4.228 4.340 -0.001 0.000 0.234 34 R C 2.284 178.423 176.300 -0.268 0.000 1.134 34 R CA 1.791 57.777 56.100 -0.190 0.000 0.952 34 R CB -0.906 29.317 30.300 -0.129 0.000 0.850 34 R HN 0.358 nan 8.270 nan 0.000 0.433 35 A N 1.634 124.202 122.820 -0.420 0.000 1.859 35 A HA -0.221 4.099 4.320 -0.001 0.000 0.217 35 A C 2.256 179.520 177.584 -0.534 0.000 1.198 35 A CA 1.651 53.277 52.037 -0.686 0.000 0.629 35 A CB -0.651 17.618 19.000 -1.219 0.000 0.830 35 A HN 0.418 nan 8.150 nan 0.000 0.446 36 Q N -0.038 119.400 119.800 -0.602 0.000 2.156 36 Q HA -0.222 4.118 4.340 -0.001 0.000 0.211 36 Q C 1.840 177.741 176.000 -0.165 0.000 0.995 36 Q CA 2.128 57.691 55.803 -0.400 0.000 0.877 36 Q CB -0.384 27.995 28.738 -0.598 0.000 0.920 36 Q HN 0.782 nan 8.270 nan 0.000 0.416 37 K N 0.374 120.671 120.400 -0.171 0.000 2.418 37 K HA 0.015 4.335 4.320 -0.001 0.000 0.195 37 K C 0.360 176.940 176.600 -0.034 0.000 1.035 37 K CA 0.018 56.255 56.287 -0.083 0.000 1.003 37 K CB 0.292 32.741 32.500 -0.085 0.000 0.793 37 K HN 0.083 nan 8.250 nan 0.000 0.494 38 D N 1.894 122.278 120.400 -0.028 0.000 2.365 38 D HA 0.073 4.713 4.640 -0.001 0.000 0.237 38 D C -2.008 174.362 176.300 0.117 0.000 1.190 38 D CA -2.097 51.927 54.000 0.040 0.000 0.867 38 D CB 1.571 42.396 40.800 0.041 0.000 1.050 38 D HN -0.106 nan 8.370 nan 0.000 0.491 39 P HA -0.120 nan 4.420 nan 0.000 0.220 39 P C 1.131 178.482 177.300 0.084 0.000 1.148 39 P CA 0.653 63.800 63.100 0.078 0.000 0.803 39 P CB 0.279 32.006 31.700 0.045 0.000 0.782 40 E N -0.813 119.440 120.200 0.087 0.000 2.107 40 E HA -0.182 4.168 4.350 -0.001 0.000 0.191 40 E C 1.756 178.410 176.600 0.090 0.000 0.982 40 E CA 0.723 57.165 56.400 0.070 0.000 0.809 40 E CB -0.694 29.043 29.700 0.061 0.000 0.756 40 E HN 0.181 nan 8.360 nan 0.000 0.459 41 F N 2.253 122.206 119.950 0.005 0.000 2.084 41 F HA -0.180 4.347 4.527 -0.000 0.000 0.296 41 F C 2.437 178.270 175.800 0.054 0.000 1.111 41 F CA 1.694 59.696 58.000 0.004 0.000 1.224 41 F CB -0.165 38.822 39.000 -0.022 0.000 0.991 41 F HN -0.035 nan 8.300 nan 0.000 0.471 42 Q N 0.858 120.771 119.800 0.187 0.000 2.135 42 Q HA -0.191 4.148 4.340 -0.001 0.000 0.204 42 Q C 2.476 178.494 176.000 0.030 0.000 0.981 42 Q CA 1.611 57.504 55.803 0.150 0.000 0.856 42 Q CB -1.340 27.509 28.738 0.185 0.000 0.902 42 Q HN 0.580 nan 8.270 nan 0.000 0.425 43 A N 0.990 123.814 122.820 0.007 0.000 1.898 43 A HA -0.191 4.129 4.320 -0.001 0.000 0.216 43 A C 2.160 179.709 177.584 -0.057 0.000 1.181 43 A CA 1.315 53.340 52.037 -0.019 0.000 0.620 43 A CB -0.461 18.536 19.000 -0.004 0.000 0.819 43 A HN 0.356 nan 8.150 nan 0.000 0.442 44 Q N -1.813 117.931 119.800 -0.094 0.000 2.050 44 Q HA -0.158 4.181 4.340 -0.001 0.000 0.202 44 Q C 1.959 177.888 176.000 -0.119 0.000 0.980 44 Q CA 1.573 57.302 55.803 -0.123 0.000 0.840 44 Q CB -0.294 28.344 28.738 -0.168 0.000 0.898 44 Q HN 0.680 nan 8.270 nan 0.000 0.424 45 F N 1.033 120.731 119.950 -0.420 0.000 2.095 45 F HA -0.183 4.343 4.527 -0.000 0.000 0.298 45 F C 2.134 177.806 175.800 -0.213 0.000 1.104 45 F CA 1.396 59.149 58.000 -0.411 0.000 1.232 45 F CB -0.790 37.870 39.000 -0.567 0.000 0.987 45 F HN 0.016 nan 8.300 nan 0.000 0.475 46 A N -0.472 122.237 122.820 -0.185 0.000 1.972 46 A HA -0.241 4.078 4.320 -0.001 0.000 0.219 46 A C 1.936 179.430 177.584 -0.150 0.000 1.169 46 A CA 1.963 53.873 52.037 -0.213 0.000 0.635 46 A CB -1.237 17.697 19.000 -0.110 0.000 0.810 46 A HN 0.518 nan 8.150 nan 0.000 0.446 47 D N -0.356 119.983 120.400 -0.103 0.000 2.084 47 D HA -0.120 4.519 4.640 -0.001 0.000 0.196 47 D C 1.897 178.164 176.300 -0.055 0.000 0.985 47 D CA 1.271 55.230 54.000 -0.068 0.000 0.826 47 D CB -0.141 40.626 40.800 -0.055 0.000 0.978 47 D HN 0.386 nan 8.370 nan 0.000 0.456 48 L N 0.121 121.308 121.223 -0.060 0.000 2.017 48 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 48 L C 2.649 179.532 176.870 0.021 0.000 1.073 48 L CA 0.740 55.576 54.840 -0.007 0.000 0.745 48 L CB -0.529 41.516 42.059 -0.024 0.000 0.894 48 L HN 0.260 nan 8.230 nan 0.000 0.432 49 L N -0.081 121.074 121.223 -0.114 0.000 2.013 49 L HA -0.296 4.043 4.340 -0.001 0.000 0.212 49 L C 2.751 179.579 176.870 -0.071 0.000 1.073 49 L CA 1.718 56.473 54.840 -0.142 0.000 0.753 49 L CB -0.478 41.368 42.059 -0.356 0.000 0.890 49 L HN 0.316 nan 8.230 nan 0.000 0.432 50 K N -0.158 120.196 120.400 -0.077 0.000 2.005 50 K HA -0.110 4.210 4.320 -0.001 0.000 0.206 50 K C 1.855 178.440 176.600 -0.026 0.000 1.044 50 K CA 1.271 57.527 56.287 -0.052 0.000 0.942 50 K CB 0.049 32.514 32.500 -0.058 0.000 0.727 50 K HN 0.249 nan 8.250 nan 0.000 0.439 51 N N -0.552 118.144 118.700 -0.006 0.000 2.409 51 N HA -0.121 4.619 4.740 -0.001 0.000 0.179 51 N C 1.279 176.821 175.510 0.053 0.000 1.032 51 N CA 0.898 53.956 53.050 0.012 0.000 0.898 51 N CB 0.132 38.624 38.487 0.009 0.000 0.971 51 N HN 0.314 nan 8.380 nan 0.000 0.441 52 Y N 0.265 120.521 120.300 -0.074 0.000 2.609 52 Y HA 0.401 4.951 4.550 -0.000 0.000 0.281 52 Y C 2.082 177.937 175.900 -0.076 0.000 1.132 52 Y CA 0.499 58.545 58.100 -0.089 0.000 1.264 52 Y CB -0.113 38.305 38.460 -0.069 0.000 1.325 52 Y HN -0.055 nan 8.280 nan 0.000 0.514 53 A N -0.434 122.373 122.820 -0.021 0.000 1.984 53 A HA 0.384 4.704 4.320 -0.001 0.000 0.214 53 A C 1.752 179.309 177.584 -0.044 0.000 1.173 53 A CA 1.125 53.144 52.037 -0.031 0.000 0.673 53 A CB -0.895 18.145 19.000 0.067 0.000 0.830 53 A HN 0.982 nan 8.150 nan 0.000 0.453 54 G N -1.048 107.723 108.800 -0.048 0.000 2.143 54 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.175 54 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.175 54 G C 0.114 174.997 174.900 -0.029 0.000 1.004 54 G CA -0.092 44.983 45.100 -0.041 0.000 0.671 54 G HN 0.506 nan 8.290 nan 0.000 0.512 55 R N 0.783 121.262 120.500 -0.035 0.000 2.582 55 R HA 0.420 4.760 4.340 -0.001 0.000 0.271 55 R C -2.125 174.153 176.300 -0.036 0.000 1.078 55 R CA -1.092 54.986 56.100 -0.037 0.000 1.127 55 R CB 0.515 30.777 30.300 -0.063 0.000 1.038 55 R HN 0.195 nan 8.270 nan 0.000 0.500 56 P HA 0.042 nan 4.420 nan 0.000 0.278 56 P C -0.325 176.972 177.300 -0.005 0.000 1.238 56 P CA -0.349 62.740 63.100 -0.018 0.000 0.794 56 P CB 0.768 32.460 31.700 -0.014 0.000 0.955 57 T N -0.989 113.568 114.554 0.005 0.000 2.849 57 T HA 0.576 4.926 4.350 -0.001 0.000 0.284 57 T C 0.480 175.194 174.700 0.023 0.000 1.004 57 T CA -0.740 61.369 62.100 0.016 0.000 1.021 57 T CB 0.476 69.359 68.868 0.026 0.000 1.013 57 T HN 0.517 nan 8.240 nan 0.000 0.527 58 A N 0.970 123.807 122.820 0.028 0.000 2.313 58 A HA 0.609 4.929 4.320 -0.001 0.000 0.261 58 A C -0.301 177.318 177.584 0.058 0.000 1.090 58 A CA -0.750 51.310 52.037 0.039 0.000 0.807 58 A CB 0.038 19.061 19.000 0.038 0.000 1.055 58 A HN 0.881 nan 8.150 nan 0.000 0.492 59 L N 1.299 122.569 121.223 0.078 0.000 2.366 59 L HA 0.417 4.756 4.340 -0.001 0.000 0.266 59 L C -0.215 176.787 176.870 0.219 0.000 1.010 59 L CA 0.255 55.170 54.840 0.125 0.000 0.879 59 L CB 1.211 43.306 42.059 0.059 0.000 1.228 59 L HN 0.644 nan 8.230 nan 0.000 0.439 60 T N 3.544 118.210 114.554 0.186 0.000 2.817 60 T HA 0.232 4.582 4.350 -0.001 0.000 0.293 60 T C -0.090 174.661 174.700 0.085 0.000 0.964 60 T CA -0.365 61.813 62.100 0.129 0.000 1.085 60 T CB 0.874 69.772 68.868 0.050 0.000 0.921 60 T HN 0.419 nan 8.240 nan 0.000 0.502 61 K N 2.751 123.092 120.400 -0.098 0.000 2.285 61 K HA 0.298 4.618 4.320 -0.001 0.000 0.286 61 K C -0.348 176.086 176.600 -0.277 0.000 1.072 61 K CA -0.647 55.308 56.287 -0.554 0.000 0.913 61 K CB 0.198 32.303 32.500 -0.659 0.000 1.067 61 K HN 0.662 nan 8.250 nan 0.000 0.479 62 C N 3.881 123.030 119.300 -0.252 0.000 2.662 62 C HA 0.068 4.528 4.460 -0.001 0.000 0.420 62 C C 1.528 176.442 174.990 -0.127 0.000 1.314 62 C CA -0.505 58.431 59.018 -0.137 0.000 1.963 62 C CB 0.593 28.269 27.740 -0.107 0.000 2.686 62 C HN 0.856 nan 8.230 nan 0.000 0.609 63 Q N 1.673 121.430 119.800 -0.072 0.000 2.442 63 Q HA 0.050 4.389 4.340 -0.001 0.000 0.228 63 Q C 1.049 177.035 176.000 -0.023 0.000 0.902 63 Q CA 0.805 56.576 55.803 -0.053 0.000 0.933 63 Q CB -0.019 28.698 28.738 -0.037 0.000 1.071 63 Q HN 0.730 nan 8.270 nan 0.000 0.562 64 N N 0.538 119.243 118.700 0.009 0.000 2.463 64 N HA 0.128 4.867 4.740 -0.001 0.000 0.183 64 N C 1.817 177.373 175.510 0.075 0.000 1.064 64 N CA 0.070 53.161 53.050 0.068 0.000 0.879 64 N CB 0.601 39.159 38.487 0.118 0.000 1.148 64 N HN 0.052 nan 8.380 nan 0.000 0.451 65 I N 1.711 122.275 120.570 -0.009 0.000 2.335 65 I HA -0.209 3.960 4.170 -0.001 0.000 0.251 65 I C 1.371 177.418 176.117 -0.116 0.000 1.129 65 I CA 1.354 62.561 61.300 -0.154 0.000 1.402 65 I CB 0.049 37.949 38.000 -0.166 0.000 1.069 65 I HN 0.193 nan 8.210 nan 0.000 0.424 66 T N -1.637 112.873 114.554 -0.074 0.000 3.186 66 T HA 0.431 4.780 4.350 -0.001 0.000 0.257 66 T C 0.606 175.280 174.700 -0.042 0.000 1.029 66 T CA -0.107 61.954 62.100 -0.064 0.000 0.916 66 T CB -0.252 68.576 68.868 -0.068 0.000 1.041 66 T HN 0.223 nan 8.240 nan 0.000 0.562 67 A N 0.625 123.430 122.820 -0.025 0.000 2.524 67 A HA 0.542 4.861 4.320 -0.001 0.000 0.250 67 A C 1.633 179.209 177.584 -0.012 0.000 1.078 67 A CA 0.247 52.279 52.037 -0.009 0.000 0.761 67 A CB -1.074 17.936 19.000 0.016 0.000 1.012 67 A HN 1.568 nan 8.150 nan 0.000 0.500 68 G N 1.649 110.441 108.800 -0.013 0.000 2.132 68 G HA2 -0.032 3.928 3.960 -0.001 0.000 0.234 68 G HA3 -0.032 3.928 3.960 -0.001 0.000 0.234 68 G C 0.382 175.271 174.900 -0.019 0.000 0.989 68 G CA 1.030 46.122 45.100 -0.013 0.000 0.676 68 G HN 2.446 nan 8.290 nan 0.000 0.522 69 T N -3.851 110.689 114.554 -0.023 0.000 2.838 69 T HA 0.729 5.079 4.350 -0.001 0.000 0.292 69 T C 0.544 175.229 174.700 -0.025 0.000 1.113 69 T CA -0.642 61.442 62.100 -0.026 0.000 1.008 69 T CB 1.598 70.445 68.868 -0.035 0.000 1.259 69 T HN 0.131 nan 8.240 nan 0.000 0.520 70 R N 0.085 120.571 120.500 -0.024 0.000 2.507 70 R HA 0.265 4.605 4.340 -0.001 0.000 0.298 70 R C -0.167 176.121 176.300 -0.020 0.000 0.999 70 R CA -0.320 55.769 56.100 -0.019 0.000 1.082 70 R CB 0.386 30.677 30.300 -0.015 0.000 1.246 70 R HN 0.563 nan 8.270 nan 0.000 0.553 71 T N 1.243 115.780 114.554 -0.028 0.000 2.845 71 T HA 0.188 4.538 4.350 -0.001 0.000 0.288 71 T C 0.136 174.816 174.700 -0.034 0.000 0.980 71 T CA 0.226 62.309 62.100 -0.028 0.000 1.071 71 T CB 1.846 70.691 68.868 -0.038 0.000 0.941 71 T HN -0.088 nan 8.240 nan 0.000 0.487 72 T N 4.263 118.805 114.554 -0.020 0.000 2.770 72 T HA 0.433 4.783 4.350 -0.001 0.000 0.297 72 T C -0.648 174.035 174.700 -0.029 0.000 0.997 72 T CA -0.551 61.525 62.100 -0.040 0.000 0.949 72 T CB 0.458 69.327 68.868 0.002 0.000 0.941 72 T HN 0.257 nan 8.240 nan 0.000 0.457 73 L N 5.159 126.324 121.223 -0.096 0.000 2.287 73 L HA 0.580 4.919 4.340 -0.001 0.000 0.287 73 L C -1.505 175.294 176.870 -0.119 0.000 1.022 73 L CA -0.622 54.184 54.840 -0.055 0.000 0.814 73 L CB 0.277 42.301 42.059 -0.058 0.000 1.217 73 L HN 0.545 nan 8.230 nan 0.000 0.420 74 Y N 4.770 125.068 120.300 -0.005 0.000 2.446 74 Y HA 0.653 5.203 4.550 -0.001 0.000 0.338 74 Y C -0.468 175.438 175.900 0.010 0.000 1.055 74 Y CA -0.596 57.507 58.100 0.005 0.000 1.101 74 Y CB 1.864 40.331 38.460 0.012 0.000 1.221 74 Y HN 0.387 nan 8.280 nan 0.000 0.460 75 L N 3.184 124.523 121.223 0.192 0.000 2.362 75 L HA 0.475 4.815 4.340 -0.001 0.000 0.275 75 L C -0.699 176.242 176.870 0.118 0.000 0.998 75 L CA -1.260 53.649 54.840 0.116 0.000 0.820 75 L CB 1.743 43.840 42.059 0.063 0.000 1.270 75 L HN 0.368 nan 8.230 nan 0.000 0.415 76 K N 3.552 124.008 120.400 0.094 0.000 2.284 76 K HA 0.201 4.520 4.320 -0.001 0.000 0.287 76 K C -0.220 176.418 176.600 0.063 0.000 1.081 76 K CA -0.273 56.062 56.287 0.079 0.000 0.910 76 K CB 0.441 32.988 32.500 0.078 0.000 1.088 76 K HN 0.257 nan 8.250 nan 0.000 0.478 77 R N 4.308 124.843 120.500 0.058 0.000 3.710 77 R HA 0.050 4.389 4.340 -0.001 0.000 0.201 77 R C -0.113 176.214 176.300 0.045 0.000 1.641 77 R CA -0.069 56.058 56.100 0.046 0.000 1.390 77 R CB 0.098 30.422 30.300 0.039 0.000 1.341 77 R HN 0.623 nan 8.270 nan 0.000 0.728 78 E N 0.951 121.183 120.200 0.053 0.000 2.435 78 E HA -0.099 4.250 4.350 -0.001 0.000 0.195 78 E C 1.048 177.685 176.600 0.062 0.000 1.029 78 E CA 0.506 56.946 56.400 0.067 0.000 0.865 78 E CB 0.270 30.028 29.700 0.096 0.000 0.833 78 E HN 0.511 nan 8.360 nan 0.000 0.510 79 D N 0.275 120.705 120.400 0.050 0.000 2.310 79 D HA -0.157 4.482 4.640 -0.001 0.000 0.212 79 D C 1.563 177.878 176.300 0.026 0.000 0.965 79 D CA 0.444 54.467 54.000 0.039 0.000 0.879 79 D CB -0.219 40.600 40.800 0.032 0.000 0.921 79 D HN 0.238 nan 8.370 nan 0.000 0.510 80 L N -0.142 121.096 121.223 0.024 0.000 2.592 80 L HA 0.192 4.532 4.340 -0.001 0.000 0.227 80 L C 0.728 177.607 176.870 0.015 0.000 1.127 80 L CA -0.456 54.393 54.840 0.016 0.000 0.884 80 L CB -0.002 42.066 42.059 0.014 0.000 1.065 80 L HN 0.005 nan 8.230 nan 0.000 0.457 81 L N -0.116 121.118 121.223 0.019 0.000 2.371 81 L HA 0.153 4.493 4.340 -0.001 0.000 0.272 81 L C 0.518 177.395 176.870 0.010 0.000 1.124 81 L CA -0.193 54.657 54.840 0.017 0.000 0.816 81 L CB 0.477 42.550 42.059 0.024 0.000 1.129 81 L HN 0.051 nan 8.230 nan 0.000 0.448 82 H N 3.579 122.596 119.070 -0.089 0.000 3.070 82 H HA 0.367 4.923 4.556 -0.001 0.000 0.313 82 H C 0.978 176.258 175.328 -0.080 0.000 0.997 82 H CA 0.780 56.748 56.048 -0.134 0.000 1.438 82 H CB 0.337 29.928 29.762 -0.285 0.000 1.455 82 H HN 0.760 nan 8.280 nan 0.000 0.575 83 G N 2.608 111.130 108.800 -0.462 0.000 2.284 83 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.216 83 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.216 83 G C 1.203 176.019 174.900 -0.139 0.000 1.009 83 G CA 0.476 45.365 45.100 -0.352 0.000 0.625 83 G HN 1.819 nan 8.290 nan 0.000 0.501 84 G N -0.465 108.286 108.800 -0.082 0.000 2.137 84 G HA2 0.380 4.339 3.960 -0.001 0.000 0.237 84 G HA3 0.380 4.339 3.960 -0.001 0.000 0.237 84 G C 0.534 175.440 174.900 0.009 0.000 1.002 84 G CA 1.134 46.222 45.100 -0.020 0.000 0.702 84 G HN 2.550 nan 8.290 nan 0.000 0.515 85 A N -1.089 121.732 122.820 0.001 0.000 2.612 85 A HA 0.737 5.057 4.320 -0.001 0.000 0.293 85 A C 0.760 178.357 177.584 0.022 0.000 1.075 85 A CA 0.477 52.543 52.037 0.048 0.000 0.680 85 A CB 0.233 19.247 19.000 0.022 0.000 1.279 85 A HN 1.149 nan 8.150 nan 0.000 0.411 86 H N 0.527 119.610 119.070 0.020 0.000 2.521 86 H HA 0.001 4.557 4.556 -0.001 0.000 0.286 86 H C 0.911 176.267 175.328 0.046 0.000 1.034 86 H CA 1.536 57.602 56.048 0.030 0.000 1.278 86 H CB -0.186 29.594 29.762 0.029 0.000 1.386 86 H HN 0.711 nan 8.280 nan 0.000 0.567 87 K N 0.458 120.434 120.400 -0.706 0.000 2.218 87 K HA -0.104 4.215 4.320 -0.001 0.000 0.205 87 K C 1.979 178.510 176.600 -0.114 0.000 1.046 87 K CA 1.677 57.704 56.287 -0.433 0.000 0.933 87 K CB -0.048 32.280 32.500 -0.286 0.000 0.728 87 K HN 0.300 nan 8.250 nan 0.000 0.454 88 T N 1.243 115.753 114.554 -0.073 0.000 2.759 88 T HA -0.132 4.218 4.350 -0.001 0.000 0.269 88 T C 1.380 176.126 174.700 0.077 0.000 1.042 88 T CA 1.668 63.773 62.100 0.009 0.000 1.140 88 T CB -0.345 68.520 68.868 -0.003 0.000 0.864 88 T HN 0.387 nan 8.240 nan 0.000 0.455 89 N N 1.401 120.152 118.700 0.086 0.000 2.069 89 N HA -0.196 4.543 4.740 -0.001 0.000 0.191 89 N C 2.035 177.713 175.510 0.280 0.000 1.031 89 N CA 1.519 54.655 53.050 0.144 0.000 0.852 89 N CB -0.209 38.360 38.487 0.136 0.000 1.018 89 N HN 0.585 nan 8.380 nan 0.000 0.423 90 Q N 0.511 120.463 119.800 0.254 0.000 2.269 90 Q HA 0.096 4.436 4.340 -0.001 0.000 0.201 90 Q C 1.732 177.858 176.000 0.209 0.000 0.946 90 Q CA 0.712 56.710 55.803 0.325 0.000 0.877 90 Q CB -0.361 28.571 28.738 0.324 0.000 0.963 90 Q HN 0.090 nan 8.270 nan 0.000 0.472 91 V N 0.513 120.516 119.914 0.149 0.000 2.626 91 V HA -0.133 3.987 4.120 -0.001 0.000 0.252 91 V C 1.961 178.088 176.094 0.055 0.000 1.067 91 V CA 1.351 63.713 62.300 0.103 0.000 1.081 91 V CB -0.220 31.646 31.823 0.073 0.000 0.686 91 V HN 0.468 nan 8.190 nan 0.000 0.468 92 L N -0.697 120.574 121.223 0.080 0.000 2.131 92 L HA 0.070 4.410 4.340 -0.001 0.000 0.206 92 L C 2.534 179.329 176.870 -0.125 0.000 1.087 92 L CA 1.340 56.218 54.840 0.063 0.000 0.767 92 L CB -0.920 41.252 42.059 0.190 0.000 0.917 92 L HN 0.436 nan 8.230 nan 0.000 0.441 93 G N -0.924 107.653 108.800 -0.371 0.000 2.404 93 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.215 93 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.215 93 G C 1.462 175.967 174.900 -0.658 0.000 1.174 93 G CA 0.180 44.377 45.100 -1.506 0.000 0.780 93 G HN 0.299 nan 8.290 nan 0.000 0.537 94 Q N 0.267 119.985 119.800 -0.137 0.000 2.050 94 Q HA -0.084 4.256 4.340 -0.001 0.000 0.202 94 Q C 3.060 178.997 176.000 -0.104 0.000 0.980 94 Q CA 1.341 57.188 55.803 0.073 0.000 0.840 94 Q CB -0.326 28.537 28.738 0.208 0.000 0.898 94 Q HN 0.462 nan 8.270 nan 0.000 0.424 95 A N 1.278 124.050 122.820 -0.080 0.000 1.883 95 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 95 A C 2.109 179.643 177.584 -0.084 0.000 1.186 95 A CA 1.065 53.058 52.037 -0.074 0.000 0.624 95 A CB -0.809 18.160 19.000 -0.051 0.000 0.822 95 A HN 0.297 nan 8.150 nan 0.000 0.444 96 L N -1.216 119.943 121.223 -0.107 0.000 2.127 96 L HA -0.186 4.153 4.340 -0.001 0.000 0.211 96 L C 2.596 179.516 176.870 0.084 0.000 1.089 96 L CA 1.417 56.220 54.840 -0.061 0.000 0.757 96 L CB -0.469 41.456 42.059 -0.223 0.000 0.899 96 L HN 0.475 nan 8.230 nan 0.000 0.434 97 L N -0.150 121.112 121.223 0.064 0.000 2.072 97 L HA -0.082 4.258 4.340 -0.001 0.000 0.205 97 L C 2.655 179.491 176.870 -0.057 0.000 1.079 97 L CA 1.852 56.724 54.840 0.053 0.000 0.752 97 L CB -0.603 41.503 42.059 0.078 0.000 0.906 97 L HN 0.124 nan 8.230 nan 0.000 0.436 98 A N -0.635 122.081 122.820 -0.172 0.000 1.908 98 A HA -0.237 4.083 4.320 -0.001 0.000 0.218 98 A C 2.336 179.917 177.584 -0.006 0.000 1.181 98 A CA 1.892 53.854 52.037 -0.126 0.000 0.627 98 A CB -0.527 18.395 19.000 -0.129 0.000 0.818 98 A HN 0.431 nan 8.150 nan 0.000 0.445 99 K N -0.754 119.644 120.400 -0.004 0.000 2.057 99 K HA -0.189 4.131 4.320 -0.001 0.000 0.207 99 K C 2.325 178.943 176.600 0.032 0.000 1.049 99 K CA 1.565 57.862 56.287 0.017 0.000 0.931 99 K CB -0.251 32.254 32.500 0.008 0.000 0.714 99 K HN 0.602 nan 8.250 nan 0.000 0.440 100 R N 0.936 121.463 120.500 0.045 0.000 2.152 100 R HA -0.054 4.286 4.340 -0.001 0.000 0.232 100 R C 1.807 178.124 176.300 0.028 0.000 1.117 100 R CA 1.244 57.371 56.100 0.045 0.000 0.981 100 R CB -0.059 30.271 30.300 0.049 0.000 0.870 100 R HN 0.115 nan 8.270 nan 0.000 0.451 101 M N -0.265 119.354 119.600 0.033 0.000 2.561 101 M HA 0.190 4.670 4.480 -0.001 0.000 0.238 101 M C 0.774 177.107 176.300 0.054 0.000 1.131 101 M CA 0.765 56.094 55.300 0.049 0.000 1.046 101 M CB 1.000 33.648 32.600 0.080 0.000 1.532 101 M HN 0.494 nan 8.290 nan 0.000 0.497 102 G N 1.489 110.315 108.800 0.044 0.000 2.160 102 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.251 102 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.251 102 G C -0.055 174.876 174.900 0.052 0.000 1.008 102 G CA -0.034 45.090 45.100 0.040 0.000 0.724 102 G HN 0.381 nan 8.290 nan 0.000 0.514 103 K N 0.086 120.528 120.400 0.070 0.000 2.090 103 K HA 0.641 4.961 4.320 -0.001 0.000 0.250 103 K C 1.142 177.785 176.600 0.071 0.000 1.004 103 K CA 0.139 56.483 56.287 0.095 0.000 0.919 103 K CB 1.476 34.069 32.500 0.155 0.000 1.045 103 K HN 0.622 nan 8.250 nan 0.000 0.471 104 S N -1.111 114.636 115.700 0.078 0.000 2.817 104 S HA 0.163 4.632 4.470 -0.001 0.000 0.262 104 S C -0.091 174.547 174.600 0.065 0.000 1.051 104 S CA -0.468 57.766 58.200 0.056 0.000 1.185 104 S CB 0.472 63.696 63.200 0.040 0.000 1.152 104 S HN 0.593 nan 8.310 nan 0.000 0.653 105 E N 0.743 121.001 120.200 0.098 0.000 2.288 105 E HA 0.629 4.979 4.350 -0.001 0.000 0.268 105 E C -1.464 175.225 176.600 0.149 0.000 0.885 105 E CA -0.782 55.682 56.400 0.107 0.000 0.767 105 E CB 1.502 31.273 29.700 0.118 0.000 1.220 105 E HN 0.175 nan 8.360 nan 0.000 0.427 106 I N 3.462 124.107 120.570 0.125 0.000 2.608 106 I HA 0.459 4.629 4.170 -0.001 0.000 0.295 106 I C -0.546 175.647 176.117 0.127 0.000 1.049 106 I CA -0.633 60.752 61.300 0.141 0.000 1.063 106 I CB 1.580 39.639 38.000 0.098 0.000 1.248 106 I HN 0.519 nan 8.210 nan 0.000 0.424 107 I N 4.266 124.927 120.570 0.151 0.000 2.465 107 I HA 0.781 4.951 4.170 -0.001 0.000 0.291 107 I C -0.116 176.143 176.117 0.236 0.000 1.014 107 I CA -0.401 61.031 61.300 0.219 0.000 1.093 107 I CB 2.106 40.278 38.000 0.287 0.000 1.267 107 I HN 0.683 nan 8.210 nan 0.000 0.431 108 A N 4.811 127.776 122.820 0.242 0.000 2.594 108 A HA 0.887 5.207 4.320 -0.001 0.000 0.291 108 A C -1.462 176.300 177.584 0.297 0.000 1.105 108 A CA -0.530 51.635 52.037 0.213 0.000 0.694 108 A CB 2.043 21.044 19.000 0.001 0.000 1.291 108 A HN 0.631 nan 8.150 nan 0.000 0.410 109 E N 0.244 120.626 120.200 0.302 0.000 2.369 109 E HA 0.835 5.185 4.350 -0.001 0.000 0.270 109 E C -1.134 175.589 176.600 0.205 0.000 0.909 109 E CA -0.653 55.898 56.400 0.252 0.000 0.775 109 E CB 1.844 31.680 29.700 0.227 0.000 1.270 109 E HN 0.652 nan 8.360 nan 0.000 0.445 110 T N -0.380 114.256 114.554 0.138 0.000 2.821 110 T HA 0.656 5.005 4.350 -0.001 0.000 0.306 110 T C -0.170 174.575 174.700 0.075 0.000 1.313 110 T CA 0.074 62.240 62.100 0.110 0.000 1.012 110 T CB 1.353 70.274 68.868 0.088 0.000 1.298 110 T HN 0.544 nan 8.240 nan 0.000 0.502 111 G N 0.626 109.464 108.800 0.064 0.000 2.531 111 G HA2 0.475 4.434 3.960 -0.001 0.000 0.210 111 G HA3 0.475 4.434 3.960 -0.001 0.000 0.210 111 G C 1.593 176.521 174.900 0.046 0.000 1.547 111 G CA 0.751 45.882 45.100 0.051 0.000 0.740 111 G HN 0.895 nan 8.290 nan 0.000 0.611 112 A N -0.495 122.351 122.820 0.044 0.000 1.930 112 A HA 0.397 4.716 4.320 -0.001 0.000 0.217 112 A C 2.106 179.716 177.584 0.044 0.000 1.175 112 A CA 2.195 54.257 52.037 0.041 0.000 0.627 112 A CB -0.582 18.441 19.000 0.038 0.000 0.815 112 A HN 1.906 nan 8.150 nan 0.000 0.443 113 G N -2.805 106.022 108.800 0.046 0.000 2.284 113 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.201 113 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.201 113 G C 0.957 175.874 174.900 0.028 0.000 0.998 113 G CA 0.549 45.672 45.100 0.038 0.000 0.651 113 G HN 0.238 nan 8.290 nan 0.000 0.489 114 Q N -0.008 119.813 119.800 0.036 0.000 2.170 114 Q HA -0.084 4.256 4.340 -0.001 0.000 0.203 114 Q C 1.916 177.930 176.000 0.023 0.000 0.976 114 Q CA 2.051 57.866 55.803 0.020 0.000 0.858 114 Q CB -0.252 28.500 28.738 0.023 0.000 0.907 114 Q HN 0.812 nan 8.270 nan 0.000 0.433 115 H N -0.338 118.705 119.070 -0.045 0.000 2.403 115 H HA 0.035 4.590 4.556 -0.001 0.000 0.298 115 H C 1.892 177.193 175.328 -0.045 0.000 1.059 115 H CA 1.606 57.617 56.048 -0.061 0.000 1.363 115 H CB -0.249 29.471 29.762 -0.070 0.000 1.410 115 H HN 0.236 nan 8.280 nan 0.000 0.528 116 G N 0.087 108.816 108.800 -0.119 0.000 2.433 116 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.216 116 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.216 116 G C 1.820 176.630 174.900 -0.149 0.000 1.186 116 G CA 1.207 46.218 45.100 -0.147 0.000 0.779 116 G HN 0.362 nan 8.290 nan 0.000 0.543 117 V N 1.605 121.463 119.914 -0.093 0.000 2.332 117 V HA -0.162 3.958 4.120 -0.001 0.000 0.248 117 V C 3.327 179.358 176.094 -0.104 0.000 1.055 117 V CA 2.150 64.402 62.300 -0.080 0.000 1.038 117 V CB -0.838 30.954 31.823 -0.052 0.000 0.651 117 V HN 0.488 nan 8.190 nan 0.000 0.450 118 A N 0.492 123.236 122.820 -0.127 0.000 1.930 118 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 118 A C 2.478 179.982 177.584 -0.133 0.000 1.175 118 A CA 2.022 53.989 52.037 -0.116 0.000 0.627 118 A CB -0.581 18.369 19.000 -0.084 0.000 0.815 118 A HN 0.664 nan 8.150 nan 0.000 0.443 119 S N 0.334 115.883 115.700 -0.253 0.000 2.387 119 S HA 0.112 4.582 4.470 -0.001 0.000 0.226 119 S C 2.123 176.654 174.600 -0.115 0.000 1.026 119 S CA 0.987 59.054 58.200 -0.220 0.000 0.972 119 S CB -0.633 62.354 63.200 -0.355 0.000 0.814 119 S HN 0.793 nan 8.310 nan 0.000 0.477 120 A N 2.608 125.361 122.820 -0.111 0.000 1.902 120 A HA 0.027 4.347 4.320 -0.001 0.000 0.217 120 A C 2.285 179.849 177.584 -0.034 0.000 1.181 120 A CA 1.719 53.715 52.037 -0.068 0.000 0.623 120 A CB -0.852 18.106 19.000 -0.069 0.000 0.818 120 A HN 0.670 nan 8.150 nan 0.000 0.443 121 L N -1.990 119.221 121.223 -0.019 0.000 2.109 121 L HA 0.246 4.586 4.340 -0.001 0.000 0.207 121 L C 2.336 179.242 176.870 0.060 0.000 1.086 121 L CA 2.054 56.925 54.840 0.050 0.000 0.760 121 L CB -1.174 40.928 42.059 0.072 0.000 0.910 121 L HN 0.163 nan 8.230 nan 0.000 0.437 122 A N -0.226 122.607 122.820 0.022 0.000 1.930 122 A HA -0.088 4.232 4.320 -0.001 0.000 0.217 122 A C 2.389 179.952 177.584 -0.035 0.000 1.175 122 A CA 1.768 53.803 52.037 -0.003 0.000 0.627 122 A CB -0.932 18.067 19.000 -0.002 0.000 0.815 122 A HN 0.549 nan 8.150 nan 0.000 0.443 123 S N -0.130 115.553 115.700 -0.027 0.000 2.355 123 S HA 0.016 4.485 4.470 -0.001 0.000 0.222 123 S C 2.359 176.941 174.600 -0.030 0.000 1.031 123 S CA 1.066 59.250 58.200 -0.026 0.000 0.993 123 S CB -0.474 62.714 63.200 -0.021 0.000 0.859 123 S HN 0.780 nan 8.310 nan 0.000 0.453 124 A N 1.480 124.285 122.820 -0.023 0.000 1.883 124 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 124 A C 2.167 179.727 177.584 -0.039 0.000 1.186 124 A CA 1.680 53.705 52.037 -0.020 0.000 0.624 124 A CB -0.831 18.169 19.000 -0.001 0.000 0.822 124 A HN 0.436 nan 8.150 nan 0.000 0.444 125 L N -0.844 120.339 121.223 -0.067 0.000 2.093 125 L HA 0.010 4.350 4.340 -0.001 0.000 0.208 125 L C 1.890 178.675 176.870 -0.141 0.000 1.085 125 L CA 1.636 56.386 54.840 -0.150 0.000 0.755 125 L CB -0.142 41.710 42.059 -0.346 0.000 0.904 125 L HN 0.370 nan 8.230 nan 0.000 0.435 126 L N -0.403 120.754 121.223 -0.110 0.000 2.607 126 L HA 0.310 4.650 4.340 -0.001 0.000 0.228 126 L C 0.907 177.745 176.870 -0.054 0.000 1.123 126 L CA 0.323 55.110 54.840 -0.088 0.000 0.890 126 L CB -0.532 41.476 42.059 -0.086 0.000 1.103 126 L HN 0.489 nan 8.230 nan 0.000 0.468 127 G N 1.708 110.481 108.800 -0.045 0.000 2.385 127 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.294 127 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.294 127 G C -0.488 174.403 174.900 -0.014 0.000 1.070 127 G CA -0.073 45.011 45.100 -0.027 0.000 1.172 127 G HN 0.229 nan 8.290 nan 0.000 0.516 128 L N -0.277 120.939 121.223 -0.010 0.000 2.354 128 L HA 0.593 4.933 4.340 -0.001 0.000 0.269 128 L C 0.716 177.591 176.870 0.007 0.000 1.005 128 L CA -1.213 53.631 54.840 0.006 0.000 0.819 128 L CB 1.692 43.759 42.059 0.013 0.000 1.311 128 L HN 0.057 nan 8.230 nan 0.000 0.423 129 K N 0.926 121.337 120.400 0.019 0.000 2.298 129 K HA 0.379 4.698 4.320 -0.001 0.000 0.280 129 K C -0.924 175.688 176.600 0.019 0.000 1.032 129 K CA -0.293 56.004 56.287 0.016 0.000 0.958 129 K CB 1.390 33.904 32.500 0.023 0.000 0.978 129 K HN 0.520 nan 8.250 nan 0.000 0.472 130 C N 4.215 123.516 119.300 0.002 0.000 2.481 130 C HA 0.454 4.914 4.460 -0.001 0.000 0.324 130 C C -0.989 173.983 174.990 -0.031 0.000 1.170 130 C CA -0.740 58.275 59.018 -0.005 0.000 1.361 130 C CB 0.413 28.141 27.740 -0.020 0.000 1.977 130 C HN 0.988 nan 8.230 nan 0.000 0.459 131 R N 5.536 126.015 120.500 -0.035 0.000 2.534 131 R HA 0.830 5.169 4.340 -0.001 0.000 0.301 131 R C -1.605 174.609 176.300 -0.144 0.000 0.961 131 R CA -0.711 55.316 56.100 -0.121 0.000 0.871 131 R CB 1.113 31.318 30.300 -0.160 0.000 1.170 131 R HN 0.679 nan 8.270 nan 0.000 0.446 132 I N 3.305 123.751 120.570 -0.207 0.000 2.418 132 I HA 0.301 4.470 4.170 -0.001 0.000 0.287 132 I C -0.888 175.097 176.117 -0.220 0.000 1.008 132 I CA -1.204 60.020 61.300 -0.127 0.000 1.104 132 I CB 1.557 39.518 38.000 -0.064 0.000 1.264 132 I HN 0.542 nan 8.210 nan 0.000 0.438 133 Y N 6.301 126.616 120.300 0.026 0.000 2.304 133 Y HA 0.556 5.105 4.550 -0.001 0.000 0.328 133 Y C 0.248 176.151 175.900 0.004 0.000 1.123 133 Y CA -0.128 57.977 58.100 0.008 0.000 1.218 133 Y CB 1.265 39.732 38.460 0.012 0.000 1.207 133 Y HN 0.447 nan 8.280 nan 0.000 0.495 134 M N 1.546 121.210 119.600 0.107 0.000 2.433 134 M HA 0.522 5.002 4.480 -0.001 0.000 0.290 134 M C -0.313 176.002 176.300 0.026 0.000 1.173 134 M CA -0.696 54.638 55.300 0.057 0.000 0.905 134 M CB 1.885 34.500 32.600 0.026 0.000 1.692 134 M HN 0.816 nan 8.290 nan 0.000 0.462 135 G N 1.684 110.503 108.800 0.030 0.000 2.360 135 G HA2 0.434 4.393 3.960 -0.001 0.000 0.279 135 G HA3 0.434 4.393 3.960 -0.001 0.000 0.279 135 G C 0.786 175.699 174.900 0.022 0.000 1.189 135 G CA 0.202 45.313 45.100 0.018 0.000 0.941 135 G HN 1.027 nan 8.290 nan 0.000 0.445 136 A N 3.103 125.931 122.820 0.014 0.000 2.042 136 A HA -0.152 4.168 4.320 -0.001 0.000 0.222 136 A C 2.275 179.904 177.584 0.075 0.000 1.167 136 A CA 1.899 53.977 52.037 0.068 0.000 0.649 136 A CB -0.194 18.936 19.000 0.217 0.000 0.809 136 A HN 0.661 nan 8.150 nan 0.000 0.457 137 K N -0.686 119.752 120.400 0.064 0.000 2.062 137 K HA -0.110 4.210 4.320 -0.001 0.000 0.205 137 K C 1.368 177.995 176.600 0.044 0.000 1.051 137 K CA 1.374 57.693 56.287 0.053 0.000 0.941 137 K CB -0.130 32.399 32.500 0.048 0.000 0.719 137 K HN 0.493 nan 8.250 nan 0.000 0.440 138 D N 0.276 120.702 120.400 0.042 0.000 2.149 138 D HA -0.114 4.526 4.640 -0.001 0.000 0.201 138 D C 1.969 178.291 176.300 0.037 0.000 0.972 138 D CA 0.772 54.796 54.000 0.039 0.000 0.835 138 D CB -0.015 40.809 40.800 0.040 0.000 0.966 138 D HN -0.051 nan 8.370 nan 0.000 0.476 139 V N 1.822 121.758 119.914 0.037 0.000 2.233 139 V HA -0.290 3.830 4.120 -0.001 0.000 0.247 139 V C 2.647 178.760 176.094 0.033 0.000 1.050 139 V CA 2.307 64.628 62.300 0.035 0.000 1.010 139 V CB -0.575 31.268 31.823 0.034 0.000 0.637 139 V HN 0.275 nan 8.190 nan 0.000 0.444 140 E N 1.380 121.601 120.200 0.035 0.000 2.130 140 E HA -0.301 4.049 4.350 -0.001 0.000 0.196 140 E C 2.085 178.695 176.600 0.017 0.000 0.998 140 E CA 2.064 58.480 56.400 0.026 0.000 0.806 140 E CB -0.257 29.461 29.700 0.030 0.000 0.738 140 E HN 0.752 nan 8.360 nan 0.000 0.459 141 R N -0.771 119.743 120.500 0.023 0.000 2.334 141 R HA 0.136 4.476 4.340 -0.001 0.000 0.216 141 R C 0.371 176.686 176.300 0.024 0.000 0.905 141 R CA -0.023 56.089 56.100 0.020 0.000 1.064 141 R CB 0.422 30.739 30.300 0.029 0.000 1.046 141 R HN 0.095 nan 8.270 nan 0.000 0.508 142 Q N 0.864 120.680 119.800 0.028 0.000 2.215 142 Q HA 0.254 4.593 4.340 -0.001 0.000 0.337 142 Q C 0.218 176.241 176.000 0.039 0.000 0.887 142 Q CA -0.119 55.706 55.803 0.036 0.000 1.134 142 Q CB 1.674 30.437 28.738 0.041 0.000 1.303 142 Q HN 0.200 nan 8.270 nan 0.000 0.421 143 S N 1.821 117.535 115.700 0.025 0.000 2.359 143 S HA -0.132 4.337 4.470 -0.001 0.000 0.223 143 S C -0.650 173.987 174.600 0.061 0.000 1.039 143 S CA 1.414 59.629 58.200 0.024 0.000 1.042 143 S CB -1.215 61.975 63.200 -0.017 0.000 0.915 143 S HN 0.381 nan 8.310 nan 0.000 0.439 144 P HA -0.095 nan 4.420 nan 0.000 0.215 144 P C 0.842 178.223 177.300 0.135 0.000 1.153 144 P CA 1.183 64.349 63.100 0.110 0.000 0.853 144 P CB -0.184 31.571 31.700 0.091 0.000 0.788 145 N N -0.574 118.181 118.700 0.091 0.000 2.331 145 N HA -0.060 4.680 4.740 -0.001 0.000 0.180 145 N C 1.795 177.345 175.510 0.066 0.000 1.019 145 N CA 0.669 53.759 53.050 0.068 0.000 0.881 145 N CB -0.736 37.780 38.487 0.049 0.000 0.972 145 N HN 0.025 nan 8.380 nan 0.000 0.435 146 V N 0.652 120.617 119.914 0.086 0.000 2.453 146 V HA -0.155 3.965 4.120 -0.001 0.000 0.247 146 V C 1.986 178.163 176.094 0.139 0.000 1.048 146 V CA 1.011 63.362 62.300 0.085 0.000 1.049 146 V CB -0.615 31.253 31.823 0.075 0.000 0.672 146 V HN 0.127 nan 8.190 nan 0.000 0.457 147 F N 1.371 121.319 119.950 -0.002 0.000 2.113 147 F HA -0.098 4.428 4.527 -0.001 0.000 0.297 147 F C 2.550 178.351 175.800 0.001 0.000 1.103 147 F CA 1.541 59.541 58.000 -0.000 0.000 1.248 147 F CB -0.436 38.565 39.000 0.002 0.000 0.999 147 F HN -0.031 nan 8.300 nan 0.000 0.475 148 R N -0.408 120.083 120.500 -0.015 0.000 2.094 148 R HA -0.230 4.110 4.340 -0.001 0.000 0.239 148 R C 2.357 178.586 176.300 -0.117 0.000 1.137 148 R CA 2.218 58.254 56.100 -0.107 0.000 0.943 148 R CB -0.539 29.746 30.300 -0.024 0.000 0.850 148 R HN 0.340 nan 8.270 nan 0.000 0.433 149 M N -0.085 119.480 119.600 -0.059 0.000 2.065 149 M HA -0.206 4.274 4.480 -0.001 0.000 0.259 149 M C 2.364 178.621 176.300 -0.072 0.000 1.069 149 M CA 1.724 56.990 55.300 -0.057 0.000 1.110 149 M CB -0.346 32.234 32.600 -0.034 0.000 1.328 149 M HN 0.097 nan 8.290 nan 0.000 0.405 150 R N 0.409 120.871 120.500 -0.063 0.000 2.083 150 R HA -0.119 4.221 4.340 -0.001 0.000 0.237 150 R C 2.190 178.415 176.300 -0.126 0.000 1.137 150 R CA 1.349 57.412 56.100 -0.061 0.000 0.951 150 R CB -1.048 29.255 30.300 0.005 0.000 0.851 150 R HN 0.442 nan 8.270 nan 0.000 0.434 151 L N 0.358 121.428 121.223 -0.255 0.000 2.129 151 L HA -0.180 4.160 4.340 -0.001 0.000 0.212 151 L C 2.275 179.049 176.870 -0.159 0.000 1.087 151 L CA 1.365 56.024 54.840 -0.302 0.000 0.757 151 L CB -0.142 41.618 42.059 -0.497 0.000 0.896 151 L HN 0.233 nan 8.230 nan 0.000 0.434 152 M N -1.369 118.159 119.600 -0.121 0.000 2.561 152 M HA 0.101 4.580 4.480 -0.001 0.000 0.238 152 M C 1.061 177.329 176.300 -0.053 0.000 1.131 152 M CA 0.630 55.888 55.300 -0.070 0.000 1.046 152 M CB 0.437 33.005 32.600 -0.054 0.000 1.532 152 M HN 0.329 nan 8.290 nan 0.000 0.497 153 G N 0.739 109.505 108.800 -0.057 0.000 2.147 153 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.244 153 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.244 153 G C -0.026 174.852 174.900 -0.037 0.000 1.005 153 G CA 0.090 45.166 45.100 -0.041 0.000 0.713 153 G HN 0.672 nan 8.290 nan 0.000 0.515 154 A N -0.336 122.457 122.820 -0.045 0.000 2.306 154 A HA 0.739 5.058 4.320 -0.001 0.000 0.314 154 A C 0.286 177.840 177.584 -0.050 0.000 1.164 154 A CA -0.244 51.764 52.037 -0.048 0.000 0.822 154 A CB 0.831 19.798 19.000 -0.056 0.000 1.130 154 A HN 0.421 nan 8.150 nan 0.000 0.496 155 E N 1.730 121.895 120.200 -0.059 0.000 2.167 155 E HA 0.427 4.777 4.350 -0.001 0.000 0.284 155 E C -1.257 175.280 176.600 -0.106 0.000 1.016 155 E CA -0.296 56.062 56.400 -0.070 0.000 0.817 155 E CB 0.974 30.631 29.700 -0.071 0.000 1.080 155 E HN 0.384 nan 8.360 nan 0.000 0.397 156 V N 7.110 126.973 119.914 -0.086 0.000 2.333 156 V HA 0.267 4.387 4.120 -0.001 0.000 0.274 156 V C 0.046 176.073 176.094 -0.112 0.000 1.028 156 V CA -0.460 61.782 62.300 -0.096 0.000 0.851 156 V CB 0.769 32.566 31.823 -0.044 0.000 1.000 156 V HN 0.571 nan 8.190 nan 0.000 0.456 157 I N 8.262 128.714 120.570 -0.197 0.000 2.306 157 I HA 0.332 4.502 4.170 -0.001 0.000 0.288 157 I C -2.160 173.895 176.117 -0.102 0.000 1.036 157 I CA -1.917 59.273 61.300 -0.185 0.000 1.221 157 I CB 1.608 39.386 38.000 -0.371 0.000 1.385 157 I HN 0.402 nan 8.210 nan 0.000 0.472 158 P HA 0.077 nan 4.420 nan 0.000 0.276 158 P C -0.546 176.572 177.300 -0.304 0.000 1.243 158 P CA -0.030 62.984 63.100 -0.142 0.000 0.768 158 P CB 1.871 33.513 31.700 -0.096 0.000 0.856 159 V N 5.156 124.921 119.914 -0.249 0.000 2.435 159 V HA 0.258 4.377 4.120 -0.001 0.000 0.290 159 V C 0.561 176.460 176.094 -0.325 0.000 1.030 159 V CA -0.124 62.030 62.300 -0.243 0.000 0.881 159 V CB 1.002 32.821 31.823 -0.007 0.000 0.983 159 V HN 0.575 nan 8.190 nan 0.000 0.445 160 H N 2.417 121.517 119.070 0.050 0.000 2.615 160 H HA 0.210 4.766 4.556 -0.001 0.000 0.275 160 H C 1.463 176.806 175.328 0.025 0.000 0.981 160 H CA 0.634 56.703 56.048 0.034 0.000 1.252 160 H CB 0.077 29.857 29.762 0.029 0.000 1.447 160 H HN 0.689 nan 8.280 nan 0.000 0.498 161 S N 1.405 117.176 115.700 0.119 0.000 2.931 161 S HA 0.161 4.631 4.470 -0.001 0.000 0.342 161 S C 1.331 175.959 174.600 0.046 0.000 1.220 161 S CA 0.408 58.651 58.200 0.071 0.000 1.045 161 S CB -0.464 62.761 63.200 0.042 0.000 0.758 161 S HN 0.883 nan 8.310 nan 0.000 0.508 162 G N 3.894 112.719 108.800 0.041 0.000 2.523 162 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.271 162 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.271 162 G C 0.083 175.001 174.900 0.030 0.000 1.146 162 G CA -0.045 45.070 45.100 0.024 0.000 0.961 162 G HN 1.816 nan 8.290 nan 0.000 0.549 163 S N 1.772 117.484 115.700 0.019 0.000 3.315 163 S HA 0.610 5.079 4.470 -0.001 0.000 0.195 163 S C 0.682 175.299 174.600 0.028 0.000 1.394 163 S CA 0.772 58.985 58.200 0.022 0.000 0.983 163 S CB 0.638 63.843 63.200 0.008 0.000 1.370 163 S HN 2.076 nan 8.310 nan 0.000 0.491 164 A N 2.435 125.282 122.820 0.046 0.000 2.133 164 A HA 0.139 4.459 4.320 -0.001 0.000 0.325 164 A C 0.700 178.304 177.584 0.034 0.000 1.034 164 A CA 0.675 52.739 52.037 0.045 0.000 1.390 164 A CB -0.852 18.195 19.000 0.079 0.000 0.704 164 A HN 0.543 nan 8.150 nan 0.000 0.336 165 T N 1.232 115.801 114.554 0.024 0.000 2.739 165 T HA 0.367 4.717 4.350 -0.001 0.000 0.303 165 T C 1.063 175.776 174.700 0.022 0.000 1.389 165 T CA -0.114 62.001 62.100 0.025 0.000 1.001 165 T CB 0.622 69.502 68.868 0.021 0.000 1.436 165 T HN 0.727 nan 8.240 nan 0.000 0.500 166 L N 2.156 123.399 121.223 0.033 0.000 1.991 166 L HA -0.179 4.161 4.340 -0.001 0.000 0.221 166 L C 2.593 179.466 176.870 0.006 0.000 1.079 166 L CA 2.604 57.465 54.840 0.035 0.000 0.778 166 L CB -0.667 41.431 42.059 0.064 0.000 0.893 166 L HN 0.824 nan 8.230 nan 0.000 0.437 167 K N -0.728 119.680 120.400 0.014 0.000 2.071 167 K HA -0.293 4.027 4.320 -0.001 0.000 0.217 167 K C 1.637 178.218 176.600 -0.031 0.000 1.054 167 K CA 2.484 58.769 56.287 -0.003 0.000 0.937 167 K CB -0.678 31.808 32.500 -0.023 0.000 0.719 167 K HN 0.558 nan 8.250 nan 0.000 0.454 168 D N 0.393 120.780 120.400 -0.022 0.000 2.194 168 D HA -0.043 4.597 4.640 -0.001 0.000 0.204 168 D C 1.959 178.232 176.300 -0.045 0.000 0.964 168 D CA 1.148 55.132 54.000 -0.028 0.000 0.846 168 D CB -0.325 40.470 40.800 -0.008 0.000 0.962 168 D HN 0.439 nan 8.370 nan 0.000 0.490 169 A N 0.948 123.754 122.820 -0.022 0.000 1.865 169 A HA -0.233 4.087 4.320 -0.001 0.000 0.217 169 A C 2.497 180.041 177.584 -0.068 0.000 1.191 169 A CA 1.554 53.593 52.037 0.003 0.000 0.623 169 A CB -1.148 17.888 19.000 0.059 0.000 0.826 169 A HN 0.366 nan 8.150 nan 0.000 0.444 170 C N -0.211 119.032 119.300 -0.096 0.000 2.403 170 C HA -0.143 4.316 4.460 -0.001 0.000 0.277 170 C C 2.678 177.559 174.990 -0.181 0.000 1.248 170 C CA 1.201 60.116 59.018 -0.172 0.000 1.762 170 C CB -1.617 25.849 27.740 -0.457 0.000 2.014 170 C HN 0.672 nan 8.230 nan 0.000 0.486 171 N N 0.994 119.604 118.700 -0.150 0.000 2.039 171 N HA -0.115 4.625 4.740 -0.001 0.000 0.193 171 N C 1.711 177.106 175.510 -0.192 0.000 1.044 171 N CA 1.194 54.175 53.050 -0.117 0.000 0.847 171 N CB -0.647 37.800 38.487 -0.067 0.000 1.030 171 N HN 0.515 nan 8.380 nan 0.000 0.422 172 E N 0.868 120.898 120.200 -0.283 0.000 2.110 172 E HA -0.057 4.293 4.350 -0.001 0.000 0.193 172 E C 1.867 178.000 176.600 -0.779 0.000 0.988 172 E CA 0.795 56.901 56.400 -0.489 0.000 0.804 172 E CB -0.255 29.094 29.700 -0.586 0.000 0.745 172 E HN 0.334 nan 8.360 nan 0.000 0.458 173 A N 1.146 123.520 122.820 -0.743 0.000 1.883 173 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 173 A C 2.385 179.688 177.584 -0.467 0.000 1.186 173 A CA 1.173 52.864 52.037 -0.575 0.000 0.624 173 A CB -0.732 18.114 19.000 -0.256 0.000 0.822 173 A HN 0.200 nan 8.150 nan 0.000 0.444 174 L N -1.428 119.564 121.223 -0.385 0.000 2.056 174 L HA -0.149 4.191 4.340 -0.001 0.000 0.207 174 L C 2.853 179.696 176.870 -0.045 0.000 1.078 174 L CA 1.567 56.297 54.840 -0.184 0.000 0.749 174 L CB -0.443 41.586 42.059 -0.051 0.000 0.901 174 L HN 0.450 nan 8.230 nan 0.000 0.433 175 R N 0.094 120.537 120.500 -0.096 0.000 2.081 175 R HA -0.216 4.124 4.340 -0.001 0.000 0.235 175 R C 2.097 178.396 176.300 -0.001 0.000 1.131 175 R CA 1.919 57.991 56.100 -0.047 0.000 0.960 175 R CB -0.258 29.999 30.300 -0.072 0.000 0.856 175 R HN 0.319 nan 8.270 nan 0.000 0.436 176 D N -0.153 120.229 120.400 -0.030 0.000 2.087 176 D HA -0.237 4.403 4.640 -0.001 0.000 0.192 176 D C 1.593 178.011 176.300 0.196 0.000 0.993 176 D CA 1.236 55.289 54.000 0.089 0.000 0.828 176 D CB -0.463 40.419 40.800 0.136 0.000 0.968 176 D HN 0.287 nan 8.370 nan 0.000 0.448 177 W N 1.590 122.875 121.300 -0.025 0.000 2.350 177 W HA -0.137 4.523 4.660 -0.000 0.000 0.289 177 W C 2.707 179.302 176.519 0.126 0.000 1.215 177 W CA 1.797 59.167 57.345 0.042 0.000 1.236 177 W CB -0.670 28.755 29.460 -0.058 0.000 1.130 177 W HN -0.062 nan 8.180 nan 0.000 0.541 178 S N -0.361 115.398 115.700 0.098 0.000 2.359 178 S HA -0.174 4.296 4.470 -0.001 0.000 0.224 178 S C 2.016 176.687 174.600 0.118 0.000 1.035 178 S CA 1.713 59.918 58.200 0.009 0.000 1.018 178 S CB -1.110 62.093 63.200 0.005 0.000 0.876 178 S HN 0.452 nan 8.310 nan 0.000 0.448 179 G N 0.828 109.683 108.800 0.093 0.000 2.396 179 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.214 179 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.214 179 G C 1.409 176.322 174.900 0.021 0.000 1.166 179 G CA 0.918 46.054 45.100 0.059 0.000 0.793 179 G HN 0.633 nan 8.290 nan 0.000 0.533 180 S N 0.303 116.052 115.700 0.082 0.000 2.556 180 S HA 0.053 4.523 4.470 -0.001 0.000 0.216 180 S C 1.860 176.502 174.600 0.069 0.000 0.970 180 S CA 0.339 58.582 58.200 0.070 0.000 0.912 180 S CB -0.550 62.747 63.200 0.162 0.000 0.790 180 S HN 0.654 nan 8.310 nan 0.000 0.504 181 Y N 2.507 122.774 120.300 -0.055 0.000 2.348 181 Y HA -0.170 4.380 4.550 -0.001 0.000 0.285 181 Y C 1.471 177.386 175.900 0.026 0.000 1.173 181 Y CA 1.353 59.375 58.100 -0.130 0.000 1.263 181 Y CB -1.041 36.988 38.460 -0.718 0.000 0.974 181 Y HN 0.199 nan 8.280 nan 0.000 0.547 182 E N 0.704 120.630 120.200 -0.458 0.000 2.077 182 E HA -0.130 4.220 4.350 -0.001 0.000 0.193 182 E C 2.250 178.820 176.600 -0.052 0.000 0.989 182 E CA 2.387 58.597 56.400 -0.316 0.000 0.800 182 E CB -0.404 29.081 29.700 -0.357 0.000 0.746 182 E HN 0.731 nan 8.360 nan 0.000 0.452 183 T N -2.682 111.877 114.554 0.009 0.000 3.000 183 T HA 0.472 4.822 4.350 -0.001 0.000 0.248 183 T C 0.776 175.567 174.700 0.152 0.000 1.034 183 T CA 0.045 62.187 62.100 0.070 0.000 1.060 183 T CB 0.278 69.171 68.868 0.042 0.000 0.983 183 T HN 0.136 nan 8.240 nan 0.000 0.482 184 A N 1.054 124.011 122.820 0.229 0.000 2.294 184 A HA 0.720 5.040 4.320 -0.001 0.000 0.330 184 A C -0.859 177.035 177.584 0.518 0.000 1.133 184 A CA -0.743 51.489 52.037 0.326 0.000 0.836 184 A CB 0.663 19.857 19.000 0.323 0.000 1.190 184 A HN 0.690 nan 8.150 nan 0.000 0.492 185 H N -0.286 118.975 119.070 0.319 0.000 2.589 185 H HA 0.518 5.074 4.556 -0.001 0.000 0.351 185 H C -1.866 173.472 175.328 0.017 0.000 1.074 185 H CA -0.506 55.709 56.048 0.280 0.000 1.203 185 H CB 1.071 30.952 29.762 0.197 0.000 1.558 185 H HN 0.605 nan 8.280 nan 0.000 0.522 186 Y N 5.836 125.416 120.300 -1.200 0.000 2.383 186 Y HA 0.224 4.774 4.550 -0.001 0.000 0.344 186 Y C -0.601 174.773 175.900 -0.878 0.000 0.986 186 Y CA -1.060 56.353 58.100 -1.145 0.000 1.175 186 Y CB 0.640 38.024 38.460 -1.793 0.000 1.152 186 Y HN 0.749 nan 8.280 nan 0.000 0.511 187 M N 9.254 128.473 119.600 -0.634 0.000 2.589 187 M HA 0.232 4.712 4.480 -0.001 0.000 0.340 187 M C -1.444 174.492 176.300 -0.608 0.000 1.308 187 M CA -1.124 53.984 55.300 -0.320 0.000 1.332 187 M CB -0.102 32.522 32.600 0.040 0.000 1.219 187 M HN 0.665 nan 8.290 nan 0.000 0.467 188 L N 4.190 124.762 121.223 -1.085 0.000 2.453 188 L HA 0.363 4.703 4.340 -0.001 0.000 0.272 188 L C 1.132 177.595 176.870 -0.678 0.000 1.182 188 L CA 0.764 54.951 54.840 -1.088 0.000 0.858 188 L CB 1.010 42.175 42.059 -1.491 0.000 1.120 188 L HN 0.696 nan 8.230 nan 0.000 0.474 189 G N 2.779 111.080 108.800 -0.831 0.000 2.534 189 G HA2 -0.002 3.957 3.960 -0.001 0.000 0.217 189 G HA3 -0.002 3.957 3.960 -0.001 0.000 0.217 189 G C 0.610 175.172 174.900 -0.563 0.000 1.128 189 G CA 0.905 45.341 45.100 -1.107 0.000 0.784 189 G HN 0.780 nan 8.290 nan 0.000 0.542 190 T N -2.309 111.993 114.554 -0.420 0.000 2.754 190 T HA 0.540 4.890 4.350 -0.001 0.000 0.296 190 T C -0.688 173.894 174.700 -0.198 0.000 1.205 190 T CA 0.196 62.134 62.100 -0.269 0.000 1.009 190 T CB 1.219 69.889 68.868 -0.329 0.000 1.368 190 T HN 0.273 nan 8.240 nan 0.000 0.509 191 A N 1.147 123.902 122.820 -0.109 0.000 3.135 191 A HA 0.723 5.043 4.320 -0.001 0.000 0.253 191 A C 0.537 178.090 177.584 -0.053 0.000 1.638 191 A CA 0.375 52.368 52.037 -0.073 0.000 1.295 191 A CB -1.562 17.405 19.000 -0.055 0.000 1.106 191 A HN 1.139 nan 8.150 nan 0.000 0.648 192 A N -0.731 122.036 122.820 -0.089 0.000 2.525 192 A HA 0.973 5.293 4.320 -0.001 0.000 0.291 192 A C 0.595 178.090 177.584 -0.148 0.000 1.268 192 A CA -0.080 51.938 52.037 -0.031 0.000 0.712 192 A CB 0.121 19.156 19.000 0.058 0.000 1.320 192 A HN 2.301 nan 8.150 nan 0.000 0.456 193 G N -1.328 107.361 108.800 -0.185 0.000 2.681 193 G HA2 0.030 3.990 3.960 -0.001 0.000 0.220 193 G HA3 0.030 3.990 3.960 -0.001 0.000 0.220 193 G C -2.982 171.782 174.900 -0.227 0.000 1.353 193 G CA -0.215 44.530 45.100 -0.592 0.000 0.872 193 G HN 0.958 nan 8.290 nan 0.000 0.557 194 P HA 0.281 nan 4.420 nan 0.000 0.274 194 P C -0.174 177.149 177.300 0.037 0.000 1.231 194 P CA -0.064 63.021 63.100 -0.025 0.000 0.790 194 P CB 0.586 32.285 31.700 -0.002 0.000 0.951 195 H N 3.709 122.717 119.070 -0.103 0.000 2.897 195 H HA 0.081 4.636 4.556 -0.001 0.000 0.347 195 H C -1.579 173.638 175.328 -0.185 0.000 1.068 195 H CA -0.753 55.204 56.048 -0.152 0.000 1.426 195 H CB 0.265 29.901 29.762 -0.210 0.000 1.410 195 H HN 0.239 nan 8.280 nan 0.000 0.597 196 P HA 0.028 nan 4.420 nan 0.000 0.254 196 P C 0.072 176.984 177.300 -0.648 0.000 1.620 196 P CA 0.099 62.553 63.100 -1.078 0.000 1.050 196 P CB -0.103 30.873 31.700 -1.207 0.000 1.539 197 Y N 1.611 121.704 120.300 -0.344 0.000 2.145 197 Y HA -0.076 4.473 4.550 -0.001 0.000 0.286 197 Y C -0.287 175.459 175.900 -0.257 0.000 1.145 197 Y CA 1.903 59.817 58.100 -0.309 0.000 1.148 197 Y CB -2.405 35.880 38.460 -0.293 0.000 0.981 197 Y HN 0.167 nan 8.280 nan 0.000 0.507 198 P HA -0.134 nan 4.420 nan 0.000 0.218 198 P C 1.400 178.690 177.300 -0.016 0.000 1.148 198 P CA 2.299 65.408 63.100 0.015 0.000 0.822 198 P CB -0.075 31.710 31.700 0.141 0.000 0.784 199 T N -1.272 113.253 114.554 -0.049 0.000 2.937 199 T HA 0.042 4.392 4.350 -0.001 0.000 0.260 199 T C 1.780 176.237 174.700 -0.405 0.000 1.051 199 T CA 0.719 62.755 62.100 -0.106 0.000 1.141 199 T CB -0.640 68.181 68.868 -0.079 0.000 0.879 199 T HN 0.038 nan 8.240 nan 0.000 0.459 200 I N 0.878 121.030 120.570 -0.695 0.000 2.133 200 I HA -0.129 4.041 4.170 -0.001 0.000 0.238 200 I C 2.434 178.133 176.117 -0.697 0.000 1.074 200 I CA 0.910 61.537 61.300 -1.121 0.000 1.342 200 I CB -0.327 37.037 38.000 -1.060 0.000 1.053 200 I HN 0.033 nan 8.210 nan 0.000 0.404 201 V N 1.077 120.801 119.914 -0.317 0.000 2.453 201 V HA -0.312 3.807 4.120 -0.001 0.000 0.252 201 V C 2.576 178.659 176.094 -0.018 0.000 1.068 201 V CA 2.033 64.285 62.300 -0.080 0.000 1.070 201 V CB -0.927 30.871 31.823 -0.042 0.000 0.664 201 V HN 0.438 nan 8.190 nan 0.000 0.461 202 R N -0.052 120.401 120.500 -0.078 0.000 2.062 202 R HA -0.127 4.213 4.340 -0.001 0.000 0.229 202 R C 2.254 178.592 176.300 0.063 0.000 1.128 202 R CA 1.336 57.432 56.100 -0.006 0.000 0.960 202 R CB -0.144 30.142 30.300 -0.024 0.000 0.855 202 R HN 0.384 nan 8.270 nan 0.000 0.432 203 E N 0.086 120.294 120.200 0.012 0.000 2.204 203 E HA -0.135 4.214 4.350 -0.001 0.000 0.194 203 E C 1.426 178.260 176.600 0.390 0.000 0.989 203 E CA 0.832 57.328 56.400 0.160 0.000 0.824 203 E CB -0.058 29.770 29.700 0.213 0.000 0.756 203 E HN 0.331 nan 8.360 nan 0.000 0.477 204 F N 0.129 120.224 119.950 0.242 0.000 2.797 204 F HA 0.119 4.645 4.527 -0.001 0.000 0.302 204 F C 1.800 177.774 175.800 0.290 0.000 1.130 204 F CA 0.341 58.545 58.000 0.340 0.000 1.387 204 F CB 0.242 39.390 39.000 0.247 0.000 1.107 204 F HN -0.049 nan 8.300 nan 0.000 0.577 205 Q N -0.307 119.706 119.800 0.355 0.000 2.189 205 Q HA 0.107 4.446 4.340 -0.001 0.000 0.223 205 Q C 2.015 178.119 176.000 0.173 0.000 0.828 205 Q CA -0.006 55.942 55.803 0.242 0.000 0.967 205 Q CB 0.302 29.157 28.738 0.195 0.000 1.139 205 Q HN 0.484 nan 8.270 nan 0.000 0.497 206 R N 0.850 121.459 120.500 0.182 0.000 2.316 206 R HA -0.011 4.329 4.340 -0.001 0.000 0.202 206 R C 1.801 178.154 176.300 0.088 0.000 1.029 206 R CA 0.700 56.874 56.100 0.123 0.000 1.018 206 R CB -0.236 30.140 30.300 0.127 0.000 0.888 206 R HN 0.083 nan 8.270 nan 0.000 0.471 207 M N 0.115 119.771 119.600 0.094 0.000 2.319 207 M HA -0.018 4.462 4.480 -0.001 0.000 0.265 207 M C 1.720 178.036 176.300 0.027 0.000 1.068 207 M CA 1.362 56.685 55.300 0.039 0.000 1.118 207 M CB -0.705 31.897 32.600 0.004 0.000 1.395 207 M HN 0.171 nan 8.290 nan 0.000 0.435 208 I N 1.703 122.303 120.570 0.050 0.000 2.127 208 I HA -0.206 3.964 4.170 -0.001 0.000 0.241 208 I C 2.851 179.000 176.117 0.053 0.000 1.075 208 I CA 1.716 63.048 61.300 0.054 0.000 1.334 208 I CB -1.342 36.697 38.000 0.066 0.000 1.040 208 I HN 0.432 nan 8.210 nan 0.000 0.405 209 G N 0.261 109.088 108.800 0.045 0.000 2.402 209 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.216 209 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.216 209 G C 1.519 176.321 174.900 -0.163 0.000 1.162 209 G CA 0.513 45.614 45.100 0.002 0.000 0.777 209 G HN 0.422 nan 8.290 nan 0.000 0.539 210 E N 0.294 120.424 120.200 -0.117 0.000 2.110 210 E HA -0.090 4.259 4.350 -0.001 0.000 0.193 210 E C 2.383 178.930 176.600 -0.089 0.000 0.988 210 E CA 1.039 57.359 56.400 -0.133 0.000 0.804 210 E CB -0.036 29.626 29.700 -0.064 0.000 0.745 210 E HN 0.554 nan 8.360 nan 0.000 0.458 211 E N -0.061 120.116 120.200 -0.039 0.000 2.046 211 E HA -0.103 4.247 4.350 -0.001 0.000 0.190 211 E C 2.123 178.726 176.600 0.004 0.000 0.982 211 E CA 1.372 57.763 56.400 -0.015 0.000 0.800 211 E CB 0.071 29.771 29.700 -0.001 0.000 0.756 211 E HN 0.129 nan 8.360 nan 0.000 0.449 212 T N 1.327 115.905 114.554 0.039 0.000 2.665 212 T HA -0.250 4.100 4.350 -0.001 0.000 0.268 212 T C 1.799 176.587 174.700 0.147 0.000 1.035 212 T CA 1.631 63.798 62.100 0.111 0.000 1.151 212 T CB -0.194 68.814 68.868 0.233 0.000 0.862 212 T HN 0.105 nan 8.240 nan 0.000 0.438 213 K N 0.933 121.387 120.400 0.091 0.000 2.032 213 K HA -0.095 4.225 4.320 -0.001 0.000 0.209 213 K C 2.493 179.121 176.600 0.048 0.000 1.048 213 K CA 1.388 57.729 56.287 0.091 0.000 0.927 213 K CB -0.325 32.011 32.500 -0.274 0.000 0.712 213 K HN 0.312 nan 8.250 nan 0.000 0.441 214 A N 0.815 123.632 122.820 -0.005 0.000 1.897 214 A HA -0.168 4.151 4.320 -0.001 0.000 0.215 214 A C 2.006 179.585 177.584 -0.007 0.000 1.181 214 A CA 1.298 53.331 52.037 -0.006 0.000 0.620 214 A CB -0.436 18.554 19.000 -0.016 0.000 0.821 214 A HN 0.454 nan 8.150 nan 0.000 0.443 215 Q N -0.996 118.796 119.800 -0.012 0.000 2.050 215 Q HA -0.147 4.193 4.340 -0.001 0.000 0.202 215 Q C 2.047 177.997 176.000 -0.084 0.000 0.980 215 Q CA 1.577 57.358 55.803 -0.036 0.000 0.840 215 Q CB -0.327 28.392 28.738 -0.032 0.000 0.898 215 Q HN 0.667 nan 8.270 nan 0.000 0.424 216 I N 0.559 121.068 120.570 -0.101 0.000 2.226 216 I HA -0.257 3.913 4.170 -0.001 0.000 0.245 216 I C 1.880 177.948 176.117 -0.082 0.000 1.100 216 I CA 1.149 62.346 61.300 -0.172 0.000 1.374 216 I CB 0.034 37.946 38.000 -0.146 0.000 1.057 216 I HN 0.165 nan 8.210 nan 0.000 0.413 217 L N -0.088 121.123 121.223 -0.019 0.000 2.131 217 L HA -0.218 4.122 4.340 -0.001 0.000 0.210 217 L C 2.037 178.904 176.870 -0.005 0.000 1.092 217 L CA 1.741 56.581 54.840 0.001 0.000 0.759 217 L CB -0.626 41.445 42.059 0.020 0.000 0.903 217 L HN 0.355 nan 8.230 nan 0.000 0.435 218 D N -0.128 120.265 120.400 -0.013 0.000 2.120 218 D HA -0.150 4.490 4.640 -0.001 0.000 0.202 218 D C 2.148 178.449 176.300 0.002 0.000 0.972 218 D CA 1.187 55.185 54.000 -0.004 0.000 0.837 218 D CB 0.274 41.072 40.800 -0.003 0.000 0.989 218 D HN 0.072 nan 8.370 nan 0.000 0.469 219 K N -0.456 119.936 120.400 -0.014 0.000 2.137 219 K HA 0.051 4.370 4.320 -0.001 0.000 0.202 219 K C 1.629 178.254 176.600 0.042 0.000 1.052 219 K CA 0.819 57.118 56.287 0.021 0.000 0.961 219 K CB 0.286 32.797 32.500 0.019 0.000 0.741 219 K HN 0.061 nan 8.250 nan 0.000 0.452 220 E N -1.096 119.106 120.200 0.004 0.000 2.465 220 E HA 0.085 4.435 4.350 -0.001 0.000 0.209 220 E C 0.826 177.438 176.600 0.020 0.000 0.951 220 E CA 0.572 56.991 56.400 0.032 0.000 0.997 220 E CB 1.337 31.056 29.700 0.032 0.000 1.025 220 E HN 0.374 nan 8.360 nan 0.000 0.500 221 G N 2.801 111.605 108.800 0.008 0.000 2.153 221 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.252 221 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.252 221 G C 0.215 175.122 174.900 0.013 0.000 0.994 221 G CA 0.955 46.062 45.100 0.012 0.000 0.698 221 G HN 0.342 nan 8.290 nan 0.000 0.521 222 R N -1.669 118.837 120.500 0.009 0.000 2.692 222 R HA 0.737 5.077 4.340 -0.001 0.000 0.269 222 R C -0.284 176.019 176.300 0.004 0.000 1.030 222 R CA -1.339 54.768 56.100 0.011 0.000 0.882 222 R CB 0.818 31.124 30.300 0.009 0.000 1.250 222 R HN 0.126 nan 8.270 nan 0.000 0.465 223 L N 1.705 122.934 121.223 0.010 0.000 2.453 223 L HA 0.482 4.822 4.340 -0.001 0.000 0.261 223 L C -1.702 175.121 176.870 -0.077 0.000 1.179 223 L CA -2.141 52.691 54.840 -0.013 0.000 0.813 223 L CB 0.356 42.430 42.059 0.025 0.000 1.110 223 L HN 0.505 nan 8.230 nan 0.000 0.466 224 P HA 0.033 nan 4.420 nan 0.000 0.273 224 P C -0.533 176.677 177.300 -0.149 0.000 1.250 224 P CA -0.256 62.754 63.100 -0.150 0.000 0.793 224 P CB 0.943 32.516 31.700 -0.212 0.000 1.011 225 D N -0.626 119.713 120.400 -0.101 0.000 2.183 225 D HA 0.143 4.783 4.640 -0.001 0.000 0.205 225 D C 0.634 176.862 176.300 -0.119 0.000 0.962 225 D CA 1.158 55.105 54.000 -0.089 0.000 0.849 225 D CB 0.234 41.002 40.800 -0.053 0.000 0.978 225 D HN 0.480 nan 8.370 nan 0.000 0.488 226 A N 0.156 122.901 122.820 -0.125 0.000 2.594 226 A HA 0.541 4.860 4.320 -0.001 0.000 0.295 226 A C -1.186 176.324 177.584 -0.124 0.000 1.071 226 A CA -0.716 51.241 52.037 -0.133 0.000 0.685 226 A CB 1.870 20.825 19.000 -0.075 0.000 1.285 226 A HN -0.014 nan 8.150 nan 0.000 0.405 227 V N -0.150 119.693 119.914 -0.117 0.000 2.444 227 V HA 0.858 4.977 4.120 -0.001 0.000 0.294 227 V C -0.874 175.303 176.094 0.137 0.000 1.022 227 V CA -0.547 61.753 62.300 0.001 0.000 0.850 227 V CB 0.772 32.593 31.823 -0.005 0.000 0.992 227 V HN 0.663 nan 8.190 nan 0.000 0.426 228 I N 4.983 125.642 120.570 0.148 0.000 2.404 228 I HA 0.943 5.112 4.170 -0.001 0.000 0.293 228 I C 0.336 176.536 176.117 0.137 0.000 0.992 228 I CA -0.531 60.866 61.300 0.161 0.000 1.149 228 I CB 1.838 39.912 38.000 0.124 0.000 1.315 228 I HN 1.008 nan 8.210 nan 0.000 0.446 229 A N 4.165 127.050 122.820 0.109 0.000 2.572 229 A HA 0.719 5.039 4.320 -0.001 0.000 0.295 229 A C -0.519 177.043 177.584 -0.037 0.000 1.072 229 A CA -0.730 51.294 52.037 -0.022 0.000 0.691 229 A CB 1.103 19.995 19.000 -0.180 0.000 1.291 229 A HN 0.941 nan 8.150 nan 0.000 0.404 230 C N 0.283 119.552 119.300 -0.051 0.000 2.520 230 C HA 0.815 5.275 4.460 -0.001 0.000 0.376 230 C C 0.059 174.989 174.990 -0.100 0.000 1.268 230 C CA -0.597 58.395 59.018 -0.042 0.000 2.414 230 C CB 0.013 27.741 27.740 -0.019 0.000 2.521 230 C HN 0.706 nan 8.230 nan 0.000 0.618 231 V N 3.305 123.169 119.914 -0.084 0.000 2.380 231 V HA 0.560 4.680 4.120 -0.001 0.000 0.286 231 V C 0.837 176.896 176.094 -0.057 0.000 1.015 231 V CA 0.651 62.891 62.300 -0.101 0.000 0.834 231 V CB 0.712 32.458 31.823 -0.127 0.000 1.009 231 V HN 1.272 nan 8.190 nan 0.000 0.428 232 G N 3.210 111.993 108.800 -0.028 0.000 2.641 232 G HA2 0.284 4.244 3.960 -0.001 0.000 0.211 232 G HA3 0.284 4.244 3.960 -0.001 0.000 0.211 232 G C 1.131 176.122 174.900 0.152 0.000 1.190 232 G CA 0.960 46.077 45.100 0.029 0.000 0.842 232 G HN 0.841 nan 8.290 nan 0.000 0.585 233 G N -1.613 107.248 108.800 0.103 0.000 2.727 233 G HA2 0.413 4.372 3.960 -0.001 0.000 0.207 233 G HA3 0.413 4.372 3.960 -0.001 0.000 0.207 233 G C 0.976 175.941 174.900 0.109 0.000 1.060 233 G CA 0.810 45.990 45.100 0.132 0.000 0.814 233 G HN 1.614 nan 8.290 nan 0.000 0.576 234 G N 0.430 109.268 108.800 0.062 0.000 2.154 234 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.186 234 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.186 234 G C 1.406 176.395 174.900 0.148 0.000 1.000 234 G CA 1.019 46.205 45.100 0.143 0.000 0.664 234 G HN 1.151 nan 8.290 nan 0.000 0.513 235 S N 0.999 116.734 115.700 0.059 0.000 2.357 235 S HA -0.130 4.340 4.470 -0.001 0.000 0.221 235 S C 2.058 176.661 174.600 0.005 0.000 1.031 235 S CA 1.734 59.974 58.200 0.067 0.000 0.982 235 S CB -0.563 62.718 63.200 0.136 0.000 0.853 235 S HN 1.135 nan 8.310 nan 0.000 0.458 236 N N 3.425 122.019 118.700 -0.177 0.000 2.104 236 N HA -0.077 4.662 4.740 -0.001 0.000 0.190 236 N C 1.730 177.069 175.510 -0.285 0.000 1.024 236 N CA 1.582 54.373 53.050 -0.431 0.000 0.853 236 N CB -0.760 37.122 38.487 -1.009 0.000 1.008 236 N HN 0.470 nan 8.380 nan 0.000 0.424 237 A N 0.646 123.283 122.820 -0.305 0.000 1.851 237 A HA -0.076 4.244 4.320 -0.001 0.000 0.216 237 A C 2.327 179.524 177.584 -0.645 0.000 1.195 237 A CA 1.573 53.254 52.037 -0.593 0.000 0.622 237 A CB -1.077 17.619 19.000 -0.507 0.000 0.831 237 A HN 0.375 nan 8.150 nan 0.000 0.444 238 I N 0.113 120.572 120.570 -0.184 0.000 2.454 238 I HA -0.102 4.067 4.170 -0.001 0.000 0.254 238 I C 2.327 178.430 176.117 -0.023 0.000 1.156 238 I CA 1.218 62.465 61.300 -0.088 0.000 1.433 238 I CB -0.458 37.449 38.000 -0.154 0.000 1.082 238 I HN 0.284 nan 8.210 nan 0.000 0.432 239 G N 0.034 108.813 108.800 -0.036 0.000 2.446 239 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.217 239 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.217 239 G C 1.610 176.540 174.900 0.049 0.000 1.168 239 G CA 1.168 46.287 45.100 0.032 0.000 0.771 239 G HN 0.363 nan 8.290 nan 0.000 0.551 240 M N 0.027 119.629 119.600 0.003 0.000 2.077 240 M HA 0.153 4.633 4.480 -0.001 0.000 0.261 240 M C 2.147 178.661 176.300 0.356 0.000 1.070 240 M CA 1.190 56.569 55.300 0.132 0.000 1.125 240 M CB -0.617 32.023 32.600 0.067 0.000 1.339 240 M HN 0.119 nan 8.290 nan 0.000 0.409 241 F N 0.750 120.809 119.950 0.181 0.000 2.102 241 F HA 0.022 4.549 4.527 -0.001 0.000 0.298 241 F C 2.602 178.502 175.800 0.167 0.000 1.105 241 F CA 0.806 58.928 58.000 0.203 0.000 1.239 241 F CB -2.131 36.965 39.000 0.159 0.000 0.991 241 F HN 0.303 nan 8.300 nan 0.000 0.474 242 A N 0.258 123.256 122.820 0.296 0.000 1.923 242 A HA -0.371 3.948 4.320 -0.001 0.000 0.222 242 A C 1.967 179.616 177.584 0.109 0.000 1.258 242 A CA 2.694 54.832 52.037 0.169 0.000 0.670 242 A CB -1.418 17.648 19.000 0.110 0.000 0.834 242 A HN 0.376 nan 8.150 nan 0.000 0.470 243 D N -2.760 117.648 120.400 0.013 0.000 2.347 243 D HA 0.050 4.689 4.640 -0.001 0.000 0.215 243 D C 0.956 177.146 176.300 -0.185 0.000 0.976 243 D CA 0.575 54.488 54.000 -0.145 0.000 0.884 243 D CB -0.092 40.515 40.800 -0.322 0.000 0.915 243 D HN 0.428 nan 8.370 nan 0.000 0.526 244 F N -0.499 119.502 119.950 0.085 0.000 2.704 244 F HA 0.335 4.862 4.527 -0.001 0.000 0.304 244 F C 1.733 177.552 175.800 0.032 0.000 1.094 244 F CA -0.304 57.727 58.000 0.051 0.000 1.275 244 F CB -0.055 38.973 39.000 0.046 0.000 1.073 244 F HN -0.052 nan 8.300 nan 0.000 0.586 245 I N 0.456 121.147 120.570 0.202 0.000 2.236 245 I HA -0.374 3.796 4.170 -0.001 0.000 0.249 245 I C 1.536 177.715 176.117 0.103 0.000 1.102 245 I CA 1.418 62.796 61.300 0.131 0.000 1.365 245 I CB -0.238 37.843 38.000 0.135 0.000 1.051 245 I HN 0.119 nan 8.210 nan 0.000 0.420 246 N N 0.175 118.937 118.700 0.104 0.000 2.412 246 N HA -0.026 4.713 4.740 -0.001 0.000 0.184 246 N C -0.195 175.364 175.510 0.081 0.000 1.101 246 N CA 0.622 53.721 53.050 0.082 0.000 0.881 246 N CB -0.065 38.465 38.487 0.071 0.000 0.969 246 N HN 0.296 nan 8.380 nan 0.000 0.459 247 D N 0.471 120.939 120.400 0.113 0.000 2.564 247 D HA 0.051 4.691 4.640 -0.001 0.000 0.226 247 D C 0.878 177.214 176.300 0.060 0.000 1.149 247 D CA 0.071 54.136 54.000 0.107 0.000 0.994 247 D CB 0.513 41.425 40.800 0.187 0.000 1.029 247 D HN 0.233 nan 8.370 nan 0.000 0.517 248 T N -2.099 112.477 114.554 0.036 0.000 2.946 248 T HA -0.224 4.126 4.350 -0.001 0.000 0.271 248 T C 1.969 176.661 174.700 -0.012 0.000 1.104 248 T CA 1.208 63.313 62.100 0.008 0.000 1.114 248 T CB -0.082 68.792 68.868 0.010 0.000 0.867 248 T HN 0.261 nan 8.240 nan 0.000 0.513 249 S N 0.497 116.192 115.700 -0.008 0.000 2.489 249 S HA 0.120 4.589 4.470 -0.001 0.000 0.228 249 S C 0.731 175.298 174.600 -0.056 0.000 0.995 249 S CA -0.330 57.856 58.200 -0.024 0.000 0.934 249 S CB -0.584 62.609 63.200 -0.013 0.000 0.771 249 S HN 0.387 nan 8.310 nan 0.000 0.522 250 V N 2.412 122.284 119.914 -0.070 0.000 2.461 250 V HA 0.608 4.728 4.120 -0.001 0.000 0.275 250 V C 1.031 177.030 176.094 -0.159 0.000 1.047 250 V CA -0.346 61.864 62.300 -0.150 0.000 0.955 250 V CB 0.562 32.247 31.823 -0.229 0.000 0.988 250 V HN 0.444 nan 8.190 nan 0.000 0.471 251 G N 4.930 113.626 108.800 -0.174 0.000 2.415 251 G HA2 0.591 4.551 3.960 -0.001 0.000 0.269 251 G HA3 0.591 4.551 3.960 -0.001 0.000 0.269 251 G C -0.739 173.993 174.900 -0.281 0.000 1.209 251 G CA -0.595 44.392 45.100 -0.189 0.000 0.835 251 G HN 0.636 nan 8.290 nan 0.000 0.534 252 L N 2.470 123.454 121.223 -0.399 0.000 2.319 252 L HA 0.490 4.830 4.340 -0.001 0.000 0.281 252 L C -0.388 176.094 176.870 -0.646 0.000 1.005 252 L CA -0.503 53.878 54.840 -0.765 0.000 0.828 252 L CB 1.605 42.964 42.059 -1.166 0.000 1.227 252 L HN 0.305 nan 8.230 nan 0.000 0.415 253 I N 2.630 122.962 120.570 -0.396 0.000 2.410 253 I HA 0.471 4.640 4.170 -0.001 0.000 0.286 253 I C 0.408 176.509 176.117 -0.027 0.000 1.009 253 I CA -0.424 60.721 61.300 -0.257 0.000 1.111 253 I CB 1.921 39.844 38.000 -0.128 0.000 1.262 253 I HN 0.625 nan 8.210 nan 0.000 0.443 254 G N 5.509 114.138 108.800 -0.285 0.000 2.379 254 G HA2 0.609 4.569 3.960 -0.001 0.000 0.327 254 G HA3 0.609 4.569 3.960 -0.001 0.000 0.327 254 G C -0.810 174.064 174.900 -0.043 0.000 1.145 254 G CA -0.377 44.696 45.100 -0.044 0.000 0.905 254 G HN 0.327 nan 8.290 nan 0.000 0.466 255 V N 2.467 122.387 119.914 0.010 0.000 2.409 255 V HA 0.366 4.486 4.120 -0.001 0.000 0.291 255 V C -0.081 176.034 176.094 0.035 0.000 1.020 255 V CA -0.753 61.554 62.300 0.013 0.000 0.848 255 V CB 1.303 33.145 31.823 0.031 0.000 0.990 255 V HN 0.794 nan 8.190 nan 0.000 0.430 256 E N 6.064 126.297 120.200 0.054 0.000 2.214 256 E HA 0.403 4.753 4.350 -0.001 0.000 0.274 256 E C -2.574 174.038 176.600 0.019 0.000 0.977 256 E CA -2.134 54.282 56.400 0.026 0.000 0.827 256 E CB 1.877 31.621 29.700 0.073 0.000 1.130 256 E HN 0.430 nan 8.360 nan 0.000 0.394 257 P HA -0.006 nan 4.420 nan 0.000 0.271 257 P C 0.154 177.499 177.300 0.075 0.000 1.226 257 P CA 0.169 63.216 63.100 -0.088 0.000 0.765 257 P CB 0.917 32.459 31.700 -0.263 0.000 0.835 258 G N 2.411 111.295 108.800 0.139 0.000 2.838 258 G HA2 0.279 4.239 3.960 -0.001 0.000 0.210 258 G HA3 0.279 4.239 3.960 -0.001 0.000 0.210 258 G C 0.940 175.930 174.900 0.150 0.000 1.153 258 G CA 0.549 45.713 45.100 0.107 0.000 0.778 258 G HN 0.805 nan 8.290 nan 0.000 0.539 259 G N 0.748 109.633 108.800 0.142 0.000 2.611 259 G HA2 -0.400 3.560 3.960 -0.001 0.000 0.301 259 G HA3 -0.400 3.560 3.960 -0.001 0.000 0.301 259 G C 0.762 175.759 174.900 0.162 0.000 1.233 259 G CA 0.837 46.029 45.100 0.154 0.000 0.993 259 G HN 0.550 nan 8.290 nan 0.000 0.553 260 H N 1.663 120.916 119.070 0.304 0.000 2.546 260 H HA 0.402 4.957 4.556 -0.001 0.000 0.277 260 H C 1.426 176.802 175.328 0.081 0.000 1.004 260 H CA 1.113 57.244 56.048 0.137 0.000 1.231 260 H CB 0.046 29.824 29.762 0.027 0.000 1.382 260 H HN 1.590 nan 8.280 nan 0.000 0.580 261 G N -0.242 108.662 108.800 0.174 0.000 2.653 261 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.656 261 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.656 261 G C 0.207 175.109 174.900 0.003 0.000 1.419 261 G CA -0.508 44.630 45.100 0.062 0.000 0.862 261 G HN -0.004 nan 8.290 nan 0.000 0.639 262 I N 1.651 122.121 120.570 -0.168 0.000 2.087 262 I HA -0.225 3.945 4.170 -0.001 0.000 0.240 262 I C 2.958 178.969 176.117 -0.176 0.000 1.054 262 I CA 2.562 63.613 61.300 -0.414 0.000 1.311 262 I CB -1.051 36.557 38.000 -0.654 0.000 1.024 262 I HN 0.894 nan 8.210 nan 0.000 0.402 263 E N 1.356 121.494 120.200 -0.104 0.000 2.339 263 E HA -0.259 4.090 4.350 -0.001 0.000 0.201 263 E C 1.746 178.350 176.600 0.008 0.000 1.015 263 E CA 2.094 58.473 56.400 -0.035 0.000 0.841 263 E CB -1.251 28.436 29.700 -0.022 0.000 0.754 263 E HN 0.681 nan 8.360 nan 0.000 0.508 264 T N -3.805 110.771 114.554 0.035 0.000 3.054 264 T HA 0.325 4.674 4.350 -0.001 0.000 0.259 264 T C 1.695 176.450 174.700 0.092 0.000 1.092 264 T CA 1.214 63.348 62.100 0.058 0.000 1.121 264 T CB -0.038 68.877 68.868 0.080 0.000 0.912 264 T HN 0.415 nan 8.240 nan 0.000 0.489 265 G N 1.387 110.286 108.800 0.165 0.000 2.253 265 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.251 265 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.251 265 G C 0.050 175.079 174.900 0.216 0.000 0.998 265 G CA 0.156 45.390 45.100 0.223 0.000 0.621 265 G HN 0.629 nan 8.290 nan 0.000 0.524 266 E N 1.406 121.726 120.200 0.200 0.000 1.856 266 E HA 0.490 4.839 4.350 -0.001 0.000 0.263 266 E C 0.455 177.227 176.600 0.287 0.000 1.137 266 E CA 0.109 56.604 56.400 0.158 0.000 1.007 266 E CB -0.116 29.665 29.700 0.135 0.000 1.117 266 E HN 0.907 nan 8.360 nan 0.000 0.438 267 H N -1.779 117.375 119.070 0.140 0.000 3.015 267 H HA 0.721 5.276 4.556 -0.001 0.000 0.282 267 H C 0.135 175.495 175.328 0.054 0.000 1.508 267 H CA -1.384 54.724 56.048 0.100 0.000 1.209 267 H CB 1.220 30.997 29.762 0.024 0.000 1.869 267 H HN 0.136 nan 8.280 nan 0.000 0.591 268 G N -1.026 107.808 108.800 0.057 0.000 4.831 268 G HA2 0.519 4.479 3.960 -0.001 0.000 0.231 268 G HA3 0.519 4.479 3.960 -0.001 0.000 0.231 268 G C -0.726 174.226 174.900 0.087 0.000 1.006 268 G CA 0.021 45.103 45.100 -0.029 0.000 0.792 268 G HN 0.830 nan 8.290 nan 0.000 0.546 269 A N 1.708 124.714 122.820 0.310 0.000 3.165 269 A HA 0.697 5.016 4.320 -0.001 0.000 0.331 269 A C -1.085 176.646 177.584 0.245 0.000 1.034 269 A CA -1.249 50.950 52.037 0.270 0.000 0.906 269 A CB 1.104 20.285 19.000 0.302 0.000 1.054 269 A HN 0.165 nan 8.150 nan 0.000 0.484 270 P HA -0.156 nan 4.420 nan 0.000 0.217 270 P C 1.608 178.910 177.300 0.003 0.000 1.151 270 P CA 0.556 63.684 63.100 0.046 0.000 0.828 270 P CB 0.213 31.895 31.700 -0.030 0.000 0.788 271 L N -0.171 121.022 121.223 -0.050 0.000 2.043 271 L HA -0.124 4.216 4.340 -0.001 0.000 0.212 271 L C 1.962 178.756 176.870 -0.127 0.000 1.075 271 L CA 2.205 56.955 54.840 -0.150 0.000 0.752 271 L CB -1.188 40.694 42.059 -0.294 0.000 0.891 271 L HN -0.180 nan 8.230 nan 0.000 0.432 272 K N -1.771 118.579 120.400 -0.083 0.000 2.335 272 K HA 0.174 4.494 4.320 -0.001 0.000 0.195 272 K C 1.203 177.514 176.600 -0.482 0.000 1.058 272 K CA 0.651 56.800 56.287 -0.231 0.000 0.988 272 K CB 0.077 32.465 32.500 -0.187 0.000 0.880 272 K HN 0.492 nan 8.250 nan 0.000 0.513 273 H N -0.686 118.405 119.070 0.035 0.000 2.581 273 H HA 0.338 4.894 4.556 -0.001 0.000 0.275 273 H C 0.516 175.906 175.328 0.103 0.000 1.126 273 H CA -0.014 56.070 56.048 0.059 0.000 1.097 273 H CB 1.062 30.831 29.762 0.011 0.000 1.626 273 H HN 0.048 nan 8.280 nan 0.000 0.565 274 G N 0.512 109.374 108.800 0.104 0.000 3.042 274 G HA2 0.600 4.559 3.960 -0.001 0.000 0.278 274 G HA3 0.600 4.559 3.960 -0.001 0.000 0.278 274 G C -0.695 174.229 174.900 0.040 0.000 1.371 274 G CA -0.903 44.241 45.100 0.073 0.000 1.009 274 G HN 0.075 nan 8.290 nan 0.000 0.523 275 R N -0.620 119.901 120.500 0.035 0.000 2.562 275 R HA 0.529 4.868 4.340 -0.001 0.000 0.298 275 R C -0.167 176.166 176.300 0.056 0.000 0.961 275 R CA -0.743 55.382 56.100 0.043 0.000 0.881 275 R CB 2.286 32.606 30.300 0.034 0.000 1.159 275 R HN 0.452 nan 8.270 nan 0.000 0.450 276 V N 1.967 121.938 119.914 0.095 0.000 2.788 276 V HA 0.505 4.624 4.120 -0.001 0.000 0.307 276 V C 0.275 176.418 176.094 0.082 0.000 1.069 276 V CA 1.146 63.529 62.300 0.137 0.000 1.173 276 V CB 0.619 32.585 31.823 0.240 0.000 0.925 276 V HN 0.934 nan 8.190 nan 0.000 0.492 277 G N 5.041 113.891 108.800 0.083 0.000 2.706 277 G HA2 0.604 4.564 3.960 -0.001 0.000 0.307 277 G HA3 0.604 4.564 3.960 -0.001 0.000 0.307 277 G C -1.478 173.437 174.900 0.025 0.000 1.307 277 G CA -0.816 44.309 45.100 0.040 0.000 0.790 277 G HN 0.855 nan 8.290 nan 0.000 0.503 278 I N 1.007 121.580 120.570 0.006 0.000 2.439 278 I HA 0.521 4.690 4.170 -0.001 0.000 0.285 278 I C -1.268 174.928 176.117 0.132 0.000 1.021 278 I CA -0.670 60.598 61.300 -0.053 0.000 1.091 278 I CB 1.840 39.669 38.000 -0.285 0.000 1.242 278 I HN 0.678 nan 8.210 nan 0.000 0.439 279 Y N 6.937 127.261 120.300 0.039 0.000 2.604 279 Y HA 0.383 4.933 4.550 -0.001 0.000 0.331 279 Y C -0.442 175.615 175.900 0.263 0.000 1.158 279 Y CA -1.235 56.932 58.100 0.112 0.000 1.056 279 Y CB 0.979 39.467 38.460 0.048 0.000 1.330 279 Y HN 0.438 nan 8.280 nan 0.000 0.457 280 F N 4.101 123.713 119.950 -0.563 0.000 3.067 280 F HA -0.112 4.415 4.527 -0.001 0.000 0.279 280 F C 1.177 176.896 175.800 -0.135 0.000 0.945 280 F CA 2.145 59.864 58.000 -0.468 0.000 0.948 280 F CB -1.058 37.547 39.000 -0.659 0.000 0.898 280 F HN 1.657 nan 8.300 nan 0.000 0.746 281 G N 1.446 110.320 108.800 0.123 0.000 2.203 281 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.263 281 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.263 281 G C 0.268 175.270 174.900 0.169 0.000 1.012 281 G CA 0.932 46.104 45.100 0.120 0.000 0.749 281 G HN 1.448 nan 8.290 nan 0.000 0.512 282 M N -2.122 117.581 119.600 0.172 0.000 2.569 282 M HA 0.800 5.279 4.480 -0.001 0.000 0.279 282 M C -0.811 175.571 176.300 0.137 0.000 1.253 282 M CA -1.324 54.108 55.300 0.219 0.000 0.867 282 M CB 1.784 34.465 32.600 0.136 0.000 1.727 282 M HN 0.143 nan 8.290 nan 0.000 0.467 283 K N 1.671 122.179 120.400 0.179 0.000 2.316 283 K HA 0.903 5.222 4.320 -0.001 0.000 0.267 283 K C -1.513 175.269 176.600 0.304 0.000 1.025 283 K CA -0.030 56.321 56.287 0.107 0.000 0.896 283 K CB 1.588 34.096 32.500 0.012 0.000 1.124 283 K HN 0.963 nan 8.250 nan 0.000 0.451 284 A N 3.736 126.719 122.820 0.271 0.000 2.599 284 A HA 0.652 4.972 4.320 -0.001 0.000 0.290 284 A C -3.002 174.696 177.584 0.191 0.000 1.101 284 A CA -1.649 50.566 52.037 0.297 0.000 0.674 284 A CB 0.998 20.117 19.000 0.200 0.000 1.277 284 A HN 0.580 nan 8.150 nan 0.000 0.419 285 P HA 0.420 nan 4.420 nan 0.000 0.268 285 P C -0.477 176.840 177.300 0.027 0.000 1.205 285 P CA 0.411 63.541 63.100 0.050 0.000 0.771 285 P CB 0.365 32.047 31.700 -0.031 0.000 0.858 286 M N -0.321 119.283 119.600 0.007 0.000 2.773 286 M HA 0.507 4.986 4.480 -0.001 0.000 0.270 286 M C -1.131 175.123 176.300 -0.076 0.000 1.238 286 M CA -1.087 54.180 55.300 -0.055 0.000 0.832 286 M CB 1.597 34.161 32.600 -0.059 0.000 1.672 286 M HN -0.105 nan 8.290 nan 0.000 0.480 287 M N 3.078 122.592 119.600 -0.144 0.000 2.201 287 M HA 0.318 4.798 4.480 -0.001 0.000 0.345 287 M C -0.931 175.278 176.300 -0.152 0.000 1.352 287 M CA 0.283 55.498 55.300 -0.141 0.000 1.218 287 M CB -0.486 32.002 32.600 -0.186 0.000 1.512 287 M HN 0.741 nan 8.290 nan 0.000 0.447 288 Q N 1.108 120.851 119.800 -0.095 0.000 2.416 288 Q HA 0.672 5.012 4.340 -0.001 0.000 0.281 288 Q C -0.337 175.632 176.000 -0.050 0.000 1.067 288 Q CA -1.062 54.689 55.803 -0.087 0.000 0.809 288 Q CB 1.353 30.046 28.738 -0.076 0.000 1.418 288 Q HN 0.591 nan 8.270 nan 0.000 0.411 289 T N -1.771 112.753 114.554 -0.049 0.000 2.766 289 T HA 0.413 4.763 4.350 -0.001 0.000 0.295 289 T C 1.226 175.915 174.700 -0.017 0.000 1.024 289 T CA 0.012 62.095 62.100 -0.029 0.000 1.018 289 T CB 0.897 69.747 68.868 -0.030 0.000 1.002 289 T HN 0.776 nan 8.240 nan 0.000 0.532 290 A N 1.137 123.951 122.820 -0.008 0.000 1.978 290 A HA -0.050 4.269 4.320 -0.001 0.000 0.220 290 A C 1.673 179.254 177.584 -0.004 0.000 1.170 290 A CA 1.677 53.713 52.037 -0.002 0.000 0.636 290 A CB -0.941 18.060 19.000 0.001 0.000 0.810 290 A HN 0.977 nan 8.150 nan 0.000 0.448 291 D N -2.638 117.757 120.400 -0.008 0.000 2.427 291 D HA 0.358 4.998 4.640 -0.001 0.000 0.224 291 D C 0.939 177.233 176.300 -0.010 0.000 1.157 291 D CA 0.450 54.446 54.000 -0.007 0.000 0.828 291 D CB -0.605 40.192 40.800 -0.005 0.000 0.974 291 D HN 0.710 nan 8.370 nan 0.000 0.498 292 G N 0.170 108.961 108.800 -0.015 0.000 2.143 292 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.249 292 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.249 292 G C -0.090 174.790 174.900 -0.033 0.000 0.981 292 G CA -0.312 44.776 45.100 -0.020 0.000 0.665 292 G HN 0.347 nan 8.290 nan 0.000 0.528 293 Q N -0.088 119.688 119.800 -0.040 0.000 2.286 293 Q HA 0.534 4.873 4.340 -0.001 0.000 0.257 293 Q C 0.662 176.604 176.000 -0.095 0.000 0.941 293 Q CA -0.429 55.340 55.803 -0.057 0.000 0.912 293 Q CB 1.188 29.899 28.738 -0.046 0.000 1.192 293 Q HN 0.391 nan 8.270 nan 0.000 0.410 294 I N 2.237 122.722 120.570 -0.141 0.000 2.648 294 I HA -0.053 4.117 4.170 -0.001 0.000 0.284 294 I C 1.002 176.995 176.117 -0.207 0.000 1.153 294 I CA 0.717 61.871 61.300 -0.243 0.000 1.426 294 I CB 0.309 38.043 38.000 -0.445 0.000 1.381 294 I HN 0.384 nan 8.210 nan 0.000 0.571 295 E N 4.772 124.847 120.200 -0.208 0.000 2.249 295 E HA 0.392 4.742 4.350 -0.001 0.000 0.263 295 E C -0.758 175.734 176.600 -0.180 0.000 0.950 295 E CA -0.915 55.390 56.400 -0.159 0.000 0.827 295 E CB 1.288 30.913 29.700 -0.124 0.000 1.220 295 E HN 0.491 nan 8.360 nan 0.000 0.411 296 E N 0.565 120.690 120.200 -0.125 0.000 2.343 296 E HA 0.195 4.545 4.350 -0.001 0.000 0.269 296 E C -0.583 175.957 176.600 -0.099 0.000 1.047 296 E CA -0.161 56.180 56.400 -0.099 0.000 0.874 296 E CB 1.296 30.970 29.700 -0.042 0.000 1.033 296 E HN 0.200 nan 8.360 nan 0.000 0.409 297 S N 1.111 116.757 115.700 -0.091 0.000 2.655 297 S HA 0.313 4.783 4.470 -0.001 0.000 0.265 297 S C -1.125 173.472 174.600 -0.006 0.000 1.240 297 S CA -0.392 57.754 58.200 -0.091 0.000 0.986 297 S CB 0.399 63.543 63.200 -0.093 0.000 0.985 297 S HN 0.438 nan 8.310 nan 0.000 0.562 298 Y N 0.395 120.629 120.300 -0.110 0.000 2.470 298 Y HA 0.582 5.132 4.550 -0.001 0.000 0.341 298 Y C -0.619 175.228 175.900 -0.089 0.000 1.021 298 Y CA -0.373 57.672 58.100 -0.092 0.000 1.025 298 Y CB 1.607 40.011 38.460 -0.094 0.000 1.266 298 Y HN 0.607 nan 8.280 nan 0.000 0.448 299 S N 5.921 120.691 115.700 -1.549 0.000 2.580 299 S HA 0.281 4.750 4.470 -0.001 0.000 0.281 299 S C 0.048 174.088 174.600 -0.933 0.000 1.129 299 S CA -0.497 57.052 58.200 -1.085 0.000 0.862 299 S CB 0.840 63.764 63.200 -0.461 0.000 1.090 299 S HN 0.992 nan 8.310 nan 0.000 0.451 300 I N 3.122 123.385 120.570 -0.512 0.000 2.335 300 I HA -0.039 4.130 4.170 -0.001 0.000 0.251 300 I C 0.912 176.959 176.117 -0.116 0.000 1.129 300 I CA 1.575 62.768 61.300 -0.179 0.000 1.402 300 I CB -0.081 37.897 38.000 -0.037 0.000 1.069 300 I HN 0.685 nan 8.210 nan 0.000 0.424 301 S N 0.416 116.051 115.700 -0.108 0.000 2.422 301 S HA 0.494 4.963 4.470 -0.001 0.000 0.298 301 S C 0.985 175.526 174.600 -0.098 0.000 1.118 301 S CA -0.185 57.980 58.200 -0.058 0.000 1.083 301 S CB 1.652 64.856 63.200 0.006 0.000 0.971 301 S HN 0.321 nan 8.310 nan 0.000 0.478 302 A N 4.241 127.030 122.820 -0.052 0.000 2.024 302 A HA 0.119 4.439 4.320 -0.001 0.000 0.220 302 A C 2.077 179.650 177.584 -0.019 0.000 1.164 302 A CA 1.476 53.492 52.037 -0.034 0.000 0.643 302 A CB -1.349 17.652 19.000 0.002 0.000 0.806 302 A HN 1.147 nan 8.150 nan 0.000 0.451 303 G N -0.958 107.836 108.800 -0.010 0.000 2.559 303 G HA2 0.070 4.029 3.960 -0.001 0.000 0.216 303 G HA3 0.070 4.029 3.960 -0.001 0.000 0.216 303 G C 1.058 175.952 174.900 -0.009 0.000 1.126 303 G CA 0.629 45.733 45.100 0.006 0.000 0.778 303 G HN 0.459 nan 8.290 nan 0.000 0.543 304 L N 1.174 122.364 121.223 -0.055 0.000 2.910 304 L HA 0.169 4.509 4.340 -0.001 0.000 0.252 304 L C 1.325 178.167 176.870 -0.047 0.000 1.195 304 L CA 0.021 54.814 54.840 -0.078 0.000 1.003 304 L CB 0.413 42.347 42.059 -0.209 0.000 1.328 304 L HN 0.226 nan 8.230 nan 0.000 0.540 305 D N 0.033 120.426 120.400 -0.011 0.000 2.338 305 D HA -0.155 4.484 4.640 -0.001 0.000 0.239 305 D C 0.504 176.862 176.300 0.097 0.000 1.095 305 D CA -0.271 53.733 54.000 0.006 0.000 0.888 305 D CB 0.048 40.850 40.800 0.003 0.000 0.899 305 D HN 0.080 nan 8.370 nan 0.000 0.525 306 F N 3.023 122.956 119.950 -0.029 0.000 2.471 306 F HA 0.223 4.750 4.527 -0.001 0.000 0.365 306 F C -1.603 174.206 175.800 0.015 0.000 1.095 306 F CA -2.894 55.114 58.000 0.013 0.000 1.174 306 F CB 1.168 40.188 39.000 0.035 0.000 1.105 306 F HN -0.182 nan 8.300 nan 0.000 0.535 307 P HA -0.024 nan 4.420 nan 0.000 0.252 307 P C -0.090 176.935 177.300 -0.458 0.000 1.265 307 P CA 0.625 63.495 63.100 -0.383 0.000 0.775 307 P CB 0.315 31.789 31.700 -0.377 0.000 1.128 308 S N -1.804 113.480 115.700 -0.693 0.000 2.973 308 S HA 0.649 5.118 4.470 -0.001 0.000 0.317 308 S C -1.605 172.933 174.600 -0.104 0.000 1.196 308 S CA -0.556 57.425 58.200 -0.365 0.000 0.894 308 S CB 1.454 64.559 63.200 -0.158 0.000 1.292 308 S HN -0.128 nan 8.310 nan 0.000 0.614 309 V N 0.265 120.261 119.914 0.137 0.000 3.147 309 V HA 0.714 4.833 4.120 -0.001 0.000 0.299 309 V C 0.238 176.483 176.094 0.253 0.000 1.302 309 V CA 0.067 62.514 62.300 0.244 0.000 1.015 309 V CB 1.424 33.272 31.823 0.041 0.000 1.086 309 V HN 1.298 nan 8.190 nan 0.000 0.437 310 G N 4.291 113.240 108.800 0.247 0.000 2.414 310 G HA2 0.320 4.280 3.960 -0.001 0.000 0.236 310 G HA3 0.320 4.280 3.960 -0.001 0.000 0.236 310 G C -1.305 173.622 174.900 0.046 0.000 1.293 310 G CA -0.074 45.109 45.100 0.140 0.000 0.869 310 G HN 0.685 nan 8.290 nan 0.000 0.556 311 P HA -0.136 nan 4.420 nan 0.000 0.223 311 P C 1.330 178.577 177.300 -0.089 0.000 1.151 311 P CA 0.961 64.108 63.100 0.078 0.000 0.787 311 P CB 0.314 32.203 31.700 0.315 0.000 0.788 312 Q N -1.155 118.360 119.800 -0.475 0.000 2.230 312 Q HA -0.165 4.175 4.340 -0.001 0.000 0.202 312 Q C 2.209 178.058 176.000 -0.252 0.000 0.963 312 Q CA 1.033 56.392 55.803 -0.740 0.000 0.866 312 Q CB -0.212 27.845 28.738 -1.135 0.000 0.931 312 Q HN 0.338 nan 8.270 nan 0.000 0.452 313 H N -0.563 118.427 119.070 -0.133 0.000 2.307 313 H HA -0.010 4.546 4.556 -0.001 0.000 0.303 313 H C 1.976 177.129 175.328 -0.290 0.000 1.073 313 H CA 1.415 57.397 56.048 -0.111 0.000 1.338 313 H CB -0.318 29.337 29.762 -0.180 0.000 1.389 313 H HN 0.401 nan 8.280 nan 0.000 0.503 314 A N 0.785 123.433 122.820 -0.287 0.000 1.948 314 A HA -0.250 4.070 4.320 -0.001 0.000 0.220 314 A C 2.308 179.598 177.584 -0.491 0.000 1.177 314 A CA 1.767 53.414 52.037 -0.650 0.000 0.636 314 A CB -0.940 17.343 19.000 -1.195 0.000 0.815 314 A HN 0.483 nan 8.150 nan 0.000 0.449 315 Y N 0.225 120.374 120.300 -0.252 0.000 2.153 315 Y HA -0.058 4.491 4.550 -0.000 0.000 0.289 315 Y C 1.959 177.935 175.900 0.126 0.000 1.127 315 Y CA 1.586 59.772 58.100 0.144 0.000 1.131 315 Y CB -0.464 38.166 38.460 0.283 0.000 0.995 315 Y HN 0.192 nan 8.280 nan 0.000 0.505 316 L N 0.613 121.812 121.223 -0.040 0.000 2.079 316 L HA -0.277 4.063 4.340 -0.001 0.000 0.210 316 L C 2.543 179.410 176.870 -0.004 0.000 1.081 316 L CA 1.805 56.611 54.840 -0.057 0.000 0.752 316 L CB -0.745 41.404 42.059 0.150 0.000 0.896 316 L HN 0.440 nan 8.230 nan 0.000 0.433 317 N N -0.505 118.242 118.700 0.078 0.000 2.039 317 N HA -0.209 4.530 4.740 -0.001 0.000 0.193 317 N C 2.020 177.538 175.510 0.014 0.000 1.044 317 N CA 1.611 54.727 53.050 0.110 0.000 0.847 317 N CB 0.063 38.550 38.487 -0.001 0.000 1.030 317 N HN 0.123 nan 8.380 nan 0.000 0.422 318 S N 0.918 116.615 115.700 -0.004 0.000 2.381 318 S HA -0.192 4.278 4.470 -0.001 0.000 0.230 318 S C 1.899 176.493 174.600 -0.010 0.000 1.052 318 S CA 1.851 60.082 58.200 0.053 0.000 1.068 318 S CB -0.442 62.886 63.200 0.214 0.000 0.918 318 S HN 0.567 nan 8.310 nan 0.000 0.448 319 I N -1.854 118.643 120.570 -0.122 0.000 3.684 319 I HA 0.403 4.572 4.170 -0.001 0.000 0.304 319 I C 1.156 177.228 176.117 -0.074 0.000 1.278 319 I CA 0.558 61.785 61.300 -0.122 0.000 1.272 319 I CB -0.449 37.394 38.000 -0.261 0.000 1.029 319 I HN 0.295 nan 8.210 nan 0.000 0.458 320 G N 2.242 111.011 108.800 -0.051 0.000 2.176 320 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.252 320 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.252 320 G C 0.936 175.809 174.900 -0.046 0.000 1.024 320 G CA 0.632 45.714 45.100 -0.029 0.000 0.755 320 G HN 0.533 nan 8.290 nan 0.000 0.507 321 R N 0.256 120.719 120.500 -0.061 0.000 2.119 321 R HA 0.563 4.903 4.340 -0.001 0.000 0.222 321 R C 1.308 177.544 176.300 -0.108 0.000 1.088 321 R CA 2.140 58.199 56.100 -0.069 0.000 0.984 321 R CB -0.126 30.139 30.300 -0.058 0.000 0.884 321 R HN 1.208 nan 8.270 nan 0.000 0.447 322 A N -0.151 122.617 122.820 -0.086 0.000 2.401 322 A HA 0.580 4.900 4.320 -0.001 0.000 0.310 322 A C -1.605 175.880 177.584 -0.166 0.000 1.075 322 A CA -0.883 51.031 52.037 -0.205 0.000 0.746 322 A CB 1.303 20.187 19.000 -0.194 0.000 1.277 322 A HN 0.253 nan 8.150 nan 0.000 0.425 323 D N 0.499 120.678 120.400 -0.368 0.000 2.256 323 D HA 0.510 5.150 4.640 -0.001 0.000 0.246 323 D C -1.533 174.405 176.300 -0.605 0.000 1.042 323 D CA 0.427 54.258 54.000 -0.281 0.000 0.841 323 D CB 1.503 42.197 40.800 -0.176 0.000 1.223 323 D HN 0.415 nan 8.370 nan 0.000 0.470 324 Y N 0.269 120.536 120.300 -0.055 0.000 2.364 324 Y HA 0.405 4.955 4.550 -0.001 0.000 0.340 324 Y C 0.554 176.410 175.900 -0.072 0.000 0.975 324 Y CA -0.875 57.191 58.100 -0.057 0.000 1.089 324 Y CB 1.757 40.192 38.460 -0.042 0.000 1.192 324 Y HN 0.117 nan 8.280 nan 0.000 0.454 325 V N -0.753 119.142 119.914 -0.030 0.000 3.155 325 V HA 0.950 5.070 4.120 -0.001 0.000 0.313 325 V C -0.502 175.597 176.094 0.008 0.000 1.162 325 V CA -1.079 61.183 62.300 -0.062 0.000 1.048 325 V CB 1.782 33.425 31.823 -0.301 0.000 1.092 325 V HN 0.725 nan 8.190 nan 0.000 0.447 326 S N 0.997 116.720 115.700 0.037 0.000 2.568 326 S HA 0.880 5.350 4.470 -0.001 0.000 0.293 326 S C -1.045 173.611 174.600 0.093 0.000 1.089 326 S CA -0.742 57.502 58.200 0.073 0.000 0.945 326 S CB 1.905 65.142 63.200 0.061 0.000 1.077 326 S HN 0.852 nan 8.310 nan 0.000 0.485 327 I N 2.488 123.148 120.570 0.150 0.000 2.569 327 I HA 0.362 4.532 4.170 -0.001 0.000 0.290 327 I C 0.573 176.782 176.117 0.153 0.000 1.088 327 I CA -0.217 61.170 61.300 0.146 0.000 1.047 327 I CB 2.143 40.232 38.000 0.148 0.000 1.237 327 I HN 1.052 nan 8.210 nan 0.000 0.421 328 T N 0.644 115.239 114.554 0.068 0.000 2.816 328 T HA 0.223 4.573 4.350 -0.001 0.000 0.282 328 T C 0.890 175.597 174.700 0.011 0.000 0.993 328 T CA -0.447 61.697 62.100 0.072 0.000 0.994 328 T CB 1.338 70.245 68.868 0.064 0.000 1.025 328 T HN 0.441 nan 8.240 nan 0.000 0.529 329 D N 0.752 121.186 120.400 0.058 0.000 2.103 329 D HA -0.126 4.514 4.640 -0.001 0.000 0.190 329 D C 1.770 178.054 176.300 -0.026 0.000 0.997 329 D CA 1.526 55.539 54.000 0.022 0.000 0.833 329 D CB -0.474 40.376 40.800 0.084 0.000 0.961 329 D HN 0.631 nan 8.370 nan 0.000 0.447 330 D N 0.532 120.944 120.400 0.019 0.000 2.133 330 D HA -0.147 4.493 4.640 -0.001 0.000 0.195 330 D C 1.987 178.275 176.300 -0.020 0.000 0.997 330 D CA 0.902 54.907 54.000 0.009 0.000 0.840 330 D CB -0.245 40.574 40.800 0.032 0.000 0.947 330 D HN 0.443 nan 8.370 nan 0.000 0.452 331 E N 0.294 120.473 120.200 -0.035 0.000 2.106 331 E HA -0.078 4.271 4.350 -0.001 0.000 0.192 331 E C 2.100 178.644 176.600 -0.094 0.000 0.984 331 E CA 0.859 57.230 56.400 -0.048 0.000 0.806 331 E CB -0.020 29.661 29.700 -0.031 0.000 0.750 331 E HN 0.208 nan 8.360 nan 0.000 0.458 332 A N 1.415 124.114 122.820 -0.202 0.000 1.873 332 A HA -0.145 4.175 4.320 -0.001 0.000 0.215 332 A C 2.205 179.741 177.584 -0.079 0.000 1.186 332 A CA 0.940 52.809 52.037 -0.281 0.000 0.616 332 A CB -0.670 17.932 19.000 -0.664 0.000 0.823 332 A HN 0.132 nan 8.150 nan 0.000 0.442 333 L N -0.371 120.813 121.223 -0.064 0.000 2.079 333 L HA -0.210 4.130 4.340 -0.001 0.000 0.210 333 L C 2.805 179.721 176.870 0.077 0.000 1.081 333 L CA 1.788 56.621 54.840 -0.013 0.000 0.752 333 L CB -0.406 41.629 42.059 -0.040 0.000 0.896 333 L HN 0.572 nan 8.230 nan 0.000 0.433 334 E N 0.696 120.919 120.200 0.038 0.000 2.107 334 E HA -0.179 4.171 4.350 -0.001 0.000 0.191 334 E C 2.066 178.699 176.600 0.054 0.000 0.982 334 E CA 1.290 57.718 56.400 0.047 0.000 0.809 334 E CB 0.118 29.828 29.700 0.016 0.000 0.756 334 E HN 0.395 nan 8.360 nan 0.000 0.459 335 A N 0.528 123.372 122.820 0.040 0.000 1.969 335 A HA -0.116 4.204 4.320 -0.001 0.000 0.218 335 A C 2.068 179.699 177.584 0.078 0.000 1.169 335 A CA 1.063 53.117 52.037 0.028 0.000 0.635 335 A CB -0.870 18.135 19.000 0.009 0.000 0.810 335 A HN 0.407 nan 8.150 nan 0.000 0.445 336 F N 0.844 120.776 119.950 -0.029 0.000 2.031 336 F HA -0.174 4.352 4.527 -0.001 0.000 0.295 336 F C 2.200 178.001 175.800 0.001 0.000 1.133 336 F CA 2.333 60.327 58.000 -0.011 0.000 1.188 336 F CB -0.287 38.708 39.000 -0.008 0.000 0.974 336 F HN 0.100 nan 8.300 nan 0.000 0.473 337 K N -0.484 120.068 120.400 0.254 0.000 2.113 337 K HA -0.180 4.139 4.320 -0.001 0.000 0.208 337 K C 1.905 178.536 176.600 0.051 0.000 1.047 337 K CA 2.143 58.513 56.287 0.138 0.000 0.928 337 K CB -0.641 31.956 32.500 0.162 0.000 0.716 337 K HN 0.318 nan 8.250 nan 0.000 0.446 338 T N 1.438 116.016 114.554 0.040 0.000 2.821 338 T HA -0.099 4.250 4.350 -0.001 0.000 0.267 338 T C 1.680 176.388 174.700 0.013 0.000 1.046 338 T CA 0.833 62.945 62.100 0.020 0.000 1.139 338 T CB -0.119 68.690 68.868 -0.099 0.000 0.871 338 T HN 0.063 nan 8.240 nan 0.000 0.454 339 L N 0.716 121.904 121.223 -0.057 0.000 2.056 339 L HA 0.012 4.352 4.340 -0.001 0.000 0.207 339 L C 2.497 179.324 176.870 -0.072 0.000 1.078 339 L CA 1.371 56.166 54.840 -0.076 0.000 0.749 339 L CB -0.813 41.177 42.059 -0.115 0.000 0.901 339 L HN 0.303 nan 8.230 nan 0.000 0.433 340 C N -0.339 118.876 119.300 -0.141 0.000 2.386 340 C HA -0.208 4.251 4.460 -0.001 0.000 0.279 340 C C 2.766 177.729 174.990 -0.044 0.000 1.208 340 C CA 1.219 60.153 59.018 -0.140 0.000 1.747 340 C CB -1.076 26.551 27.740 -0.189 0.000 2.046 340 C HN 0.507 nan 8.230 nan 0.000 0.453 341 R N -0.327 120.179 120.500 0.009 0.000 2.103 341 R HA -0.150 4.190 4.340 -0.001 0.000 0.242 341 R C 1.842 178.108 176.300 -0.057 0.000 1.142 341 R CA 1.949 58.048 56.100 -0.002 0.000 0.960 341 R CB -0.369 29.960 30.300 0.049 0.000 0.858 341 R HN 0.707 nan 8.270 nan 0.000 0.439 342 H N -1.106 117.933 119.070 -0.052 0.000 2.553 342 H HA 0.164 4.720 4.556 -0.001 0.000 0.276 342 H C 1.000 176.298 175.328 -0.051 0.000 0.979 342 H CA 0.566 56.586 56.048 -0.047 0.000 1.268 342 H CB 0.636 30.371 29.762 -0.045 0.000 1.450 342 H HN 0.083 nan 8.280 nan 0.000 0.527 343 E N -0.447 119.791 120.200 0.064 0.000 2.641 343 E HA 0.193 4.542 4.350 -0.001 0.000 0.224 343 E C 0.741 177.329 176.600 -0.019 0.000 0.951 343 E CA 0.473 56.879 56.400 0.009 0.000 1.102 343 E CB 0.910 30.607 29.700 -0.005 0.000 1.091 343 E HN 0.398 nan 8.360 nan 0.000 0.507 344 G N 2.543 111.325 108.800 -0.030 0.000 2.366 344 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.299 344 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.299 344 G C 0.097 174.962 174.900 -0.058 0.000 1.020 344 G CA 0.549 45.620 45.100 -0.047 0.000 1.026 344 G HN 0.238 nan 8.290 nan 0.000 0.512 345 I N 0.039 120.562 120.570 -0.079 0.000 2.466 345 I HA 0.410 4.580 4.170 -0.001 0.000 0.289 345 I C 0.351 176.370 176.117 -0.163 0.000 1.026 345 I CA -1.069 60.178 61.300 -0.088 0.000 1.078 345 I CB 1.862 39.826 38.000 -0.061 0.000 1.249 345 I HN -0.026 nan 8.210 nan 0.000 0.429 346 I N 8.248 128.719 120.570 -0.165 0.000 2.306 346 I HA 0.316 4.486 4.170 -0.001 0.000 0.288 346 I C -2.246 173.776 176.117 -0.158 0.000 1.036 346 I CA -1.651 59.488 61.300 -0.269 0.000 1.221 346 I CB 0.870 38.760 38.000 -0.183 0.000 1.385 346 I HN 0.238 nan 8.210 nan 0.000 0.472 347 P HA 0.330 nan 4.420 nan 0.000 0.285 347 P C -0.615 176.782 177.300 0.162 0.000 1.269 347 P CA -0.485 62.611 63.100 -0.007 0.000 0.844 347 P CB 1.614 33.303 31.700 -0.018 0.000 1.094 348 A N 2.255 125.171 122.820 0.160 0.000 2.445 348 A HA 0.132 4.452 4.320 -0.001 0.000 0.242 348 A C 1.668 179.397 177.584 0.242 0.000 1.075 348 A CA -0.367 51.788 52.037 0.196 0.000 0.777 348 A CB -0.665 18.415 19.000 0.134 0.000 1.013 348 A HN 0.668 nan 8.150 nan 0.000 0.493 349 L N 0.677 122.029 121.223 0.214 0.000 2.349 349 L HA -0.192 4.147 4.340 -0.001 0.000 0.220 349 L C 2.146 179.157 176.870 0.235 0.000 1.130 349 L CA 1.362 56.304 54.840 0.170 0.000 0.791 349 L CB -0.326 41.753 42.059 0.033 0.000 0.918 349 L HN 0.866 nan 8.230 nan 0.000 0.444 350 E N -0.397 119.909 120.200 0.177 0.000 2.016 350 E HA -0.138 4.211 4.350 -0.001 0.000 0.190 350 E C 2.249 178.955 176.600 0.176 0.000 0.985 350 E CA 1.493 57.977 56.400 0.139 0.000 0.802 350 E CB -0.170 29.569 29.700 0.066 0.000 0.762 350 E HN 0.257 nan 8.360 nan 0.000 0.448 351 S N 0.452 116.235 115.700 0.137 0.000 2.419 351 S HA -0.121 4.349 4.470 -0.001 0.000 0.233 351 S C 2.000 176.679 174.600 0.131 0.000 1.016 351 S CA 0.937 59.202 58.200 0.108 0.000 0.974 351 S CB -0.237 63.013 63.200 0.085 0.000 0.786 351 S HN 0.084 nan 8.310 nan 0.000 0.492 352 S N 0.836 116.636 115.700 0.166 0.000 2.442 352 S HA -0.096 4.374 4.470 -0.001 0.000 0.236 352 S C 1.505 176.146 174.600 0.067 0.000 1.007 352 S CA 0.980 59.255 58.200 0.125 0.000 0.965 352 S CB -0.283 63.013 63.200 0.160 0.000 0.773 352 S HN 0.611 nan 8.310 nan 0.000 0.504 353 H N 1.009 120.113 119.070 0.057 0.000 2.395 353 H HA 0.199 4.755 4.556 -0.001 0.000 0.299 353 H C 2.250 177.617 175.328 0.064 0.000 1.070 353 H CA 1.230 57.308 56.048 0.050 0.000 1.356 353 H CB -0.260 29.519 29.762 0.028 0.000 1.401 353 H HN 0.400 nan 8.280 nan 0.000 0.524 354 A N 0.345 123.269 122.820 0.172 0.000 1.897 354 A HA -0.063 4.256 4.320 -0.001 0.000 0.215 354 A C 2.218 179.871 177.584 0.115 0.000 1.181 354 A CA 1.109 53.223 52.037 0.128 0.000 0.620 354 A CB -0.662 18.390 19.000 0.086 0.000 0.821 354 A HN 0.341 nan 8.150 nan 0.000 0.443 355 L N -0.072 121.200 121.223 0.082 0.000 2.017 355 L HA -0.051 4.289 4.340 -0.001 0.000 0.208 355 L C 2.697 179.585 176.870 0.029 0.000 1.073 355 L CA 2.183 57.050 54.840 0.045 0.000 0.745 355 L CB -0.690 41.386 42.059 0.028 0.000 0.894 355 L HN 0.336 nan 8.230 nan 0.000 0.432 356 A N -1.253 121.585 122.820 0.031 0.000 1.948 356 A HA -0.361 3.958 4.320 -0.001 0.000 0.220 356 A C 2.270 179.868 177.584 0.023 0.000 1.177 356 A CA 2.183 54.225 52.037 0.008 0.000 0.636 356 A CB -1.157 17.832 19.000 -0.018 0.000 0.815 356 A HN 0.757 nan 8.150 nan 0.000 0.449 357 H N -0.430 118.643 119.070 0.004 0.000 2.357 357 H HA 0.140 4.696 4.556 -0.001 0.000 0.301 357 H C 2.168 177.494 175.328 -0.004 0.000 1.082 357 H CA 1.702 57.754 56.048 0.007 0.000 1.342 357 H CB -0.235 29.540 29.762 0.021 0.000 1.389 357 H HN 0.394 nan 8.280 nan 0.000 0.511 358 A N 0.415 123.211 122.820 -0.040 0.000 1.969 358 A HA -0.056 4.263 4.320 -0.001 0.000 0.218 358 A C 2.427 179.938 177.584 -0.122 0.000 1.169 358 A CA 1.214 53.203 52.037 -0.081 0.000 0.635 358 A CB -0.692 18.305 19.000 -0.005 0.000 0.810 358 A HN 0.475 nan 8.150 nan 0.000 0.445 359 L N -0.798 120.363 121.223 -0.103 0.000 2.093 359 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 359 L C 2.594 179.389 176.870 -0.125 0.000 1.085 359 L CA 1.782 56.562 54.840 -0.101 0.000 0.755 359 L CB -0.419 41.590 42.059 -0.083 0.000 0.904 359 L HN 0.486 nan 8.230 nan 0.000 0.435 360 K N 0.589 120.886 120.400 -0.171 0.000 2.002 360 K HA -0.206 4.114 4.320 -0.001 0.000 0.209 360 K C 2.208 178.687 176.600 -0.201 0.000 1.048 360 K CA 1.566 57.740 56.287 -0.187 0.000 0.930 360 K CB -0.085 32.273 32.500 -0.238 0.000 0.714 360 K HN 0.123 nan 8.250 nan 0.000 0.438 361 M N 0.367 119.795 119.600 -0.287 0.000 2.106 361 M HA -0.240 4.239 4.480 -0.001 0.000 0.259 361 M C 2.475 178.706 176.300 -0.114 0.000 1.068 361 M CA 1.939 57.120 55.300 -0.198 0.000 1.100 361 M CB -0.272 32.213 32.600 -0.192 0.000 1.351 361 M HN 0.371 nan 8.290 nan 0.000 0.404 362 M N -0.126 119.410 119.600 -0.106 0.000 2.132 362 M HA -0.175 4.304 4.480 -0.001 0.000 0.263 362 M C 2.143 178.403 176.300 -0.066 0.000 1.065 362 M CA 1.720 56.975 55.300 -0.076 0.000 1.122 362 M CB -0.106 32.449 32.600 -0.076 0.000 1.365 362 M HN 0.117 nan 8.290 nan 0.000 0.411 363 R N 0.032 120.489 120.500 -0.071 0.000 2.090 363 R HA -0.072 4.267 4.340 -0.001 0.000 0.228 363 R C 1.899 178.171 176.300 -0.046 0.000 1.110 363 R CA 1.373 57.440 56.100 -0.056 0.000 0.973 363 R CB -0.391 29.875 30.300 -0.057 0.000 0.869 363 R HN 0.589 nan 8.270 nan 0.000 0.440 364 E N 0.783 120.952 120.200 -0.053 0.000 2.152 364 E HA -0.121 4.229 4.350 -0.001 0.000 0.192 364 E C 0.357 176.937 176.600 -0.033 0.000 0.983 364 E CA 0.819 57.195 56.400 -0.041 0.000 0.818 364 E CB 0.231 29.904 29.700 -0.045 0.000 0.758 364 E HN 0.382 nan 8.360 nan 0.000 0.467 365 Q N 0.172 119.949 119.800 -0.038 0.000 3.075 365 Q HA 0.147 4.486 4.340 -0.001 0.000 0.318 365 Q C -2.167 173.815 176.000 -0.031 0.000 0.907 365 Q CA -1.278 54.507 55.803 -0.030 0.000 0.882 365 Q CB 1.277 29.998 28.738 -0.030 0.000 1.386 365 Q HN 0.089 nan 8.270 nan 0.000 0.408 366 P HA -0.163 nan 4.420 nan 0.000 0.221 366 P C 0.453 177.740 177.300 -0.023 0.000 1.145 366 P CA 1.237 64.321 63.100 -0.028 0.000 0.795 366 P CB 0.493 32.178 31.700 -0.025 0.000 0.775 367 E N -0.518 119.670 120.200 -0.019 0.000 2.476 367 E HA 0.073 4.423 4.350 -0.001 0.000 0.196 367 E C 0.650 177.241 176.600 -0.016 0.000 1.029 367 E CA -0.125 56.265 56.400 -0.016 0.000 0.896 367 E CB 0.178 29.870 29.700 -0.013 0.000 1.012 367 E HN 0.339 nan 8.360 nan 0.000 0.475 368 K N 2.209 122.598 120.400 -0.019 0.000 2.312 368 K HA 0.054 4.374 4.320 -0.001 0.000 0.287 368 K C -0.136 176.453 176.600 -0.018 0.000 1.062 368 K CA -0.103 56.173 56.287 -0.018 0.000 0.934 368 K CB 0.601 33.088 32.500 -0.021 0.000 1.027 368 K HN -0.113 nan 8.250 nan 0.000 0.478 369 E N 5.084 125.276 120.200 -0.014 0.000 2.180 369 E HA 0.000 4.350 4.350 -0.001 0.000 0.283 369 E C -1.199 175.394 176.600 -0.011 0.000 1.061 369 E CA -0.198 56.195 56.400 -0.011 0.000 0.861 369 E CB 0.570 30.266 29.700 -0.007 0.000 1.056 369 E HN 0.598 nan 8.360 nan 0.000 0.407 370 Q N 3.503 123.296 119.800 -0.011 0.000 2.353 370 Q HA 0.356 4.695 4.340 -0.001 0.000 0.275 370 Q C -1.573 174.428 176.000 0.002 0.000 1.029 370 Q CA -1.057 54.740 55.803 -0.010 0.000 0.848 370 Q CB 1.206 29.932 28.738 -0.020 0.000 1.390 370 Q HN 0.462 nan 8.270 nan 0.000 0.401 371 L N 3.443 124.671 121.223 0.008 0.000 2.272 371 L HA 0.485 4.825 4.340 -0.001 0.000 0.284 371 L C -1.694 175.192 176.870 0.028 0.000 1.045 371 L CA -0.235 54.630 54.840 0.041 0.000 0.842 371 L CB 0.657 42.744 42.059 0.047 0.000 1.224 371 L HN 0.691 nan 8.230 nan 0.000 0.430 372 L N 5.196 126.449 121.223 0.050 0.000 2.334 372 L HA 0.739 5.079 4.340 -0.001 0.000 0.272 372 L C -0.742 176.183 176.870 0.092 0.000 1.020 372 L CA -1.134 53.729 54.840 0.037 0.000 0.812 372 L CB 2.004 44.075 42.059 0.020 0.000 1.264 372 L HN 0.224 nan 8.230 nan 0.000 0.439 373 V N 2.406 122.354 119.914 0.057 0.000 2.525 373 V HA 0.363 4.482 4.120 -0.001 0.000 0.299 373 V C -0.287 175.855 176.094 0.079 0.000 1.034 373 V CA -0.581 61.771 62.300 0.087 0.000 0.863 373 V CB 2.247 34.097 31.823 0.045 0.000 0.999 373 V HN 0.418 nan 8.190 nan 0.000 0.423 374 V N 3.702 123.669 119.914 0.088 0.000 2.435 374 V HA 0.403 4.523 4.120 -0.001 0.000 0.290 374 V C 0.164 176.301 176.094 0.072 0.000 1.030 374 V CA -0.698 61.648 62.300 0.076 0.000 0.881 374 V CB 1.947 33.807 31.823 0.062 0.000 0.983 374 V HN 0.872 nan 8.190 nan 0.000 0.445 375 N N 3.939 122.673 118.700 0.057 0.000 2.415 375 N HA 0.154 4.893 4.740 -0.001 0.000 0.250 375 N C -0.584 174.939 175.510 0.023 0.000 1.127 375 N CA -0.334 52.736 53.050 0.033 0.000 0.945 375 N CB 0.686 39.167 38.487 -0.010 0.000 1.196 375 N HN 0.553 nan 8.380 nan 0.000 0.499 376 L N 3.964 125.210 121.223 0.037 0.000 2.387 376 L HA 0.184 4.524 4.340 -0.001 0.000 0.267 376 L C 1.356 178.251 176.870 0.041 0.000 1.197 376 L CA 0.229 55.092 54.840 0.039 0.000 1.070 376 L CB -0.657 41.425 42.059 0.039 0.000 1.349 376 L HN 0.619 nan 8.230 nan 0.000 0.422 377 S N 1.417 117.132 115.700 0.026 0.000 2.419 377 S HA 0.124 4.594 4.470 -0.001 0.000 0.235 377 S C 0.912 175.592 174.600 0.134 0.000 1.019 377 S CA 0.495 58.720 58.200 0.042 0.000 0.982 377 S CB -0.403 62.756 63.200 -0.069 0.000 0.789 377 S HN 0.735 nan 8.310 nan 0.000 0.490 378 G N 0.534 109.394 108.800 0.100 0.000 2.608 378 G HA2 0.588 4.548 3.960 -0.001 0.000 0.291 378 G HA3 0.588 4.548 3.960 -0.001 0.000 0.291 378 G C -1.498 173.446 174.900 0.073 0.000 1.425 378 G CA -1.371 43.786 45.100 0.095 0.000 0.787 378 G HN 0.465 nan 8.290 nan 0.000 0.484 379 R N -1.071 119.467 120.500 0.062 0.000 2.598 379 R HA 0.676 5.015 4.340 -0.001 0.000 0.279 379 R C 0.746 177.097 176.300 0.085 0.000 0.984 379 R CA -0.272 55.859 56.100 0.051 0.000 0.999 379 R CB 1.748 32.065 30.300 0.029 0.000 1.114 379 R HN 0.655 nan 8.270 nan 0.000 0.493 380 G N 0.200 109.064 108.800 0.107 0.000 3.284 380 G HA2 -0.066 3.893 3.960 -0.001 0.000 0.236 380 G HA3 -0.066 3.893 3.960 -0.001 0.000 0.236 380 G C 0.378 175.377 174.900 0.165 0.000 1.158 380 G CA -0.239 44.986 45.100 0.208 0.000 0.774 380 G HN 0.713 nan 8.290 nan 0.000 0.545 381 D N 2.020 122.469 120.400 0.082 0.000 2.133 381 D HA -0.190 4.450 4.640 -0.001 0.000 0.192 381 D C 2.443 178.767 176.300 0.039 0.000 1.001 381 D CA 1.443 55.466 54.000 0.037 0.000 0.844 381 D CB 0.039 40.855 40.800 0.026 0.000 0.944 381 D HN 0.590 nan 8.370 nan 0.000 0.447 382 K N 0.498 120.944 120.400 0.076 0.000 2.360 382 K HA -0.132 4.187 4.320 -0.001 0.000 0.201 382 K C 0.897 177.563 176.600 0.110 0.000 1.046 382 K CA 1.256 57.605 56.287 0.102 0.000 0.945 382 K CB 0.154 32.710 32.500 0.092 0.000 0.750 382 K HN 0.030 nan 8.250 nan 0.000 0.464 383 D N 1.270 121.724 120.400 0.090 0.000 2.392 383 D HA 0.034 4.674 4.640 -0.001 0.000 0.206 383 D C 1.934 178.230 176.300 -0.007 0.000 1.046 383 D CA 0.429 54.457 54.000 0.046 0.000 0.865 383 D CB 0.078 40.896 40.800 0.031 0.000 0.969 383 D HN 0.424 nan 8.370 nan 0.000 0.509 384 I N -1.436 119.120 120.570 -0.022 0.000 2.315 384 I HA -0.287 3.883 4.170 -0.001 0.000 0.251 384 I C 1.836 177.878 176.117 -0.124 0.000 1.125 384 I CA 1.444 62.691 61.300 -0.088 0.000 1.392 384 I CB -0.528 37.357 38.000 -0.192 0.000 1.065 384 I HN -0.255 nan 8.210 nan 0.000 0.424 385 F N 1.754 121.741 119.950 0.061 0.000 2.163 385 F HA -0.087 4.440 4.527 -0.001 0.000 0.297 385 F C 2.648 178.490 175.800 0.070 0.000 1.094 385 F CA 1.765 59.796 58.000 0.052 0.000 1.290 385 F CB -1.375 37.634 39.000 0.015 0.000 1.017 385 F HN 0.043 nan 8.300 nan 0.000 0.483 386 T N -0.106 114.556 114.554 0.181 0.000 2.674 386 T HA -0.133 4.216 4.350 -0.001 0.000 0.265 386 T C 2.293 177.003 174.700 0.017 0.000 1.039 386 T CA 1.624 63.773 62.100 0.082 0.000 1.150 386 T CB -0.674 68.207 68.868 0.021 0.000 0.864 386 T HN 0.010 nan 8.240 nan 0.000 0.427 387 V N 1.542 121.402 119.914 -0.090 0.000 2.392 387 V HA -0.233 3.887 4.120 -0.001 0.000 0.249 387 V C 2.337 178.417 176.094 -0.023 0.000 1.059 387 V CA 1.761 63.960 62.300 -0.168 0.000 1.051 387 V CB -0.819 30.741 31.823 -0.437 0.000 0.658 387 V HN 0.617 nan 8.190 nan 0.000 0.455 388 H N 0.951 120.015 119.070 -0.010 0.000 2.253 388 H HA -0.186 4.369 4.556 -0.001 0.000 0.296 388 H C 1.999 177.355 175.328 0.046 0.000 1.067 388 H CA 2.268 58.339 56.048 0.038 0.000 1.245 388 H CB -0.221 29.590 29.762 0.082 0.000 1.364 388 H HN 0.364 nan 8.280 nan 0.000 0.494 389 D N 0.447 120.982 120.400 0.225 0.000 2.351 389 D HA -0.091 4.549 4.640 -0.001 0.000 0.216 389 D C 2.197 178.525 176.300 0.047 0.000 0.968 389 D CA 0.237 54.329 54.000 0.155 0.000 0.899 389 D CB 0.092 41.001 40.800 0.182 0.000 0.907 389 D HN 0.365 nan 8.370 nan 0.000 0.514 390 I N -0.006 120.573 120.570 0.014 0.000 2.385 390 I HA -0.081 4.088 4.170 -0.001 0.000 0.244 390 I C 2.397 178.497 176.117 -0.029 0.000 1.089 390 I CA 0.498 61.797 61.300 -0.002 0.000 1.410 390 I CB -0.779 37.214 38.000 -0.011 0.000 1.117 390 I HN 0.038 nan 8.210 nan 0.000 0.429 391 L N 0.465 121.648 121.223 -0.066 0.000 2.017 391 L HA -0.230 4.110 4.340 -0.001 0.000 0.208 391 L C 2.602 179.412 176.870 -0.100 0.000 1.073 391 L CA 1.471 56.262 54.840 -0.082 0.000 0.745 391 L CB -0.538 41.462 42.059 -0.099 0.000 0.894 391 L HN 0.210 nan 8.230 nan 0.000 0.432 392 K N -0.026 120.272 120.400 -0.169 0.000 2.057 392 K HA -0.186 4.134 4.320 -0.001 0.000 0.207 392 K C 2.127 178.697 176.600 -0.050 0.000 1.049 392 K CA 1.320 57.526 56.287 -0.135 0.000 0.931 392 K CB -0.111 32.288 32.500 -0.167 0.000 0.714 392 K HN 0.292 nan 8.250 nan 0.000 0.440 393 A N 1.358 124.159 122.820 -0.030 0.000 1.978 393 A HA -0.133 4.187 4.320 -0.001 0.000 0.220 393 A C 1.116 178.695 177.584 -0.008 0.000 1.170 393 A CA 1.024 53.058 52.037 -0.005 0.000 0.636 393 A CB -0.241 18.764 19.000 0.008 0.000 0.810 393 A HN 0.233 nan 8.150 nan 0.000 0.448 394 R N 0.000 120.490 120.500 -0.017 0.000 2.786 394 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 394 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 394 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 394 R HN 0.000 nan 8.270 nan 0.000 0.535