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 1cx9_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 DIFTVHD 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 0.000 174.701 174.700 0.002 0.000 1.109 3 T CA 0.000 62.103 62.100 0.005 0.000 1.349 3 T CB 0.000 68.881 68.868 0.022 0.000 0.612 4 L N 0.111 121.351 121.223 0.029 0.000 2.270 4 L HA 0.391 4.731 4.340 -0.000 0.000 0.210 4 L C 0.549 177.431 176.870 0.019 0.000 1.104 4 L CA 0.563 55.413 54.840 0.017 0.000 0.804 4 L CB -0.253 41.819 42.059 0.021 0.000 0.937 4 L HN 0.452 nan 8.230 nan 0.000 0.450 5 L N -1.319 119.934 121.223 0.049 0.000 2.279 5 L HA 0.372 4.712 4.340 -0.000 0.000 0.262 5 L C -0.190 176.578 176.870 -0.169 0.000 1.019 5 L CA -0.923 53.921 54.840 0.007 0.000 0.823 5 L CB 1.133 43.279 42.059 0.145 0.000 1.358 5 L HN -0.133 nan 8.230 nan 0.000 0.432 6 N N 1.302 119.857 118.700 -0.242 0.000 2.442 6 N HA 0.165 4.905 4.740 -0.000 0.000 0.265 6 N C -2.057 173.052 175.510 -0.668 0.000 1.138 6 N CA -1.530 51.308 53.050 -0.353 0.000 0.956 6 N CB 1.370 39.683 38.487 -0.290 0.000 1.067 6 N HN 0.259 nan 8.380 nan 0.000 0.474 7 P HA 0.078 nan 4.420 nan 0.000 0.241 7 P C -0.784 176.101 177.300 -0.691 0.000 1.191 7 P CA 0.839 63.383 63.100 -0.926 0.000 0.771 7 P CB 0.068 31.399 31.700 -0.615 0.000 0.929 8 Y N -1.469 118.539 120.300 -0.487 0.000 2.509 8 Y HA 0.512 5.062 4.550 -0.001 0.000 0.341 8 Y C -0.043 175.474 175.900 -0.637 0.000 1.038 8 Y CA -0.979 56.904 58.100 -0.361 0.000 1.089 8 Y CB 1.329 39.665 38.460 -0.207 0.000 1.241 8 Y HN -0.319 nan 8.280 nan 0.000 0.468 9 F N 1.879 121.838 119.950 0.015 0.000 2.451 9 F HA 0.505 5.031 4.527 -0.000 0.000 0.367 9 F C 0.834 176.465 175.800 -0.281 0.000 1.100 9 F CA -0.301 57.502 58.000 -0.327 0.000 1.171 9 F CB 0.796 39.732 39.000 -0.107 0.000 1.405 9 F HN 0.786 nan 8.300 nan 0.000 0.482 10 G N 1.707 110.354 108.800 -0.255 0.000 2.565 10 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.295 10 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.295 10 G C 1.134 175.984 174.900 -0.083 0.000 1.165 10 G CA 0.601 45.676 45.100 -0.041 0.000 0.977 10 G HN 0.506 nan 8.290 nan 0.000 0.546 11 E N -0.022 120.020 120.200 -0.263 0.000 2.285 11 E HA 0.116 4.466 4.350 -0.000 0.000 0.194 11 E C 0.327 176.765 176.600 -0.269 0.000 0.997 11 E CA 0.131 56.254 56.400 -0.463 0.000 0.845 11 E CB -0.014 29.186 29.700 -0.833 0.000 0.782 11 E HN 0.305 nan 8.360 nan 0.000 0.491 12 F N -0.099 120.077 119.950 0.376 0.000 2.385 12 F HA 0.502 5.029 4.527 -0.000 0.000 0.336 12 F C 1.222 177.252 175.800 0.383 0.000 1.100 12 F CA 0.357 58.584 58.000 0.379 0.000 1.116 12 F CB 1.488 40.661 39.000 0.290 0.000 1.166 12 F HN 0.070 nan 8.300 nan 0.000 0.511 13 G N 0.435 109.462 108.800 0.379 0.000 2.456 13 G HA2 0.458 4.418 3.960 -0.000 0.000 0.204 13 G HA3 0.458 4.418 3.960 -0.000 0.000 0.204 13 G C -0.132 174.586 174.900 -0.304 0.000 1.193 13 G CA -0.091 45.029 45.100 0.034 0.000 1.220 13 G HN 1.907 nan 8.290 nan 0.000 0.565 14 G N -1.436 106.819 108.800 -0.908 0.000 2.582 14 G HA2 0.356 4.315 3.960 -0.000 0.000 0.222 14 G HA3 0.356 4.315 3.960 -0.000 0.000 0.222 14 G C -0.128 174.609 174.900 -0.272 0.000 1.311 14 G CA 0.489 45.123 45.100 -0.777 0.000 0.915 14 G HN 1.629 nan 8.290 nan 0.000 0.528 15 M N 0.338 119.750 119.600 -0.314 0.000 3.269 15 M HA 0.314 4.793 4.480 -0.000 0.000 0.340 15 M C -0.965 175.200 176.300 -0.226 0.000 1.662 15 M CA -0.129 55.069 55.300 -0.171 0.000 0.547 15 M CB 1.044 33.555 32.600 -0.148 0.000 1.449 15 M HN 0.434 nan 8.290 nan 0.000 0.459 16 Y N 1.198 121.486 120.300 -0.019 0.000 2.724 16 Y HA 0.321 4.871 4.550 -0.000 0.000 0.354 16 Y C 0.420 176.314 175.900 -0.010 0.000 1.270 16 Y CA -0.576 57.526 58.100 0.004 0.000 1.902 16 Y CB -0.356 38.124 38.460 0.033 0.000 1.981 16 Y HN 0.229 nan 8.280 nan 0.000 0.428 17 V N -1.632 118.309 119.914 0.045 0.000 2.960 17 V HA 0.732 4.852 4.120 -0.000 0.000 0.315 17 V C -2.478 173.614 176.094 -0.004 0.000 1.087 17 V CA -3.353 58.960 62.300 0.022 0.000 0.982 17 V CB 1.542 33.359 31.823 -0.009 0.000 1.039 17 V HN 0.064 nan 8.190 nan 0.000 0.437 18 P HA 0.132 nan 4.420 nan 0.000 0.267 18 P C 0.525 177.785 177.300 -0.066 0.000 1.201 18 P CA 0.088 63.175 63.100 -0.021 0.000 0.775 18 P CB 0.500 32.188 31.700 -0.020 0.000 0.854 19 Q N 1.927 121.691 119.800 -0.060 0.000 2.156 19 Q HA -0.222 4.117 4.340 -0.000 0.000 0.211 19 Q C 1.629 177.550 176.000 -0.131 0.000 0.995 19 Q CA 1.704 57.457 55.803 -0.083 0.000 0.877 19 Q CB -1.007 27.696 28.738 -0.058 0.000 0.920 19 Q HN 0.457 nan 8.270 nan 0.000 0.416 20 I N -0.614 119.875 120.570 -0.134 0.000 2.315 20 I HA -0.223 3.947 4.170 -0.000 0.000 0.251 20 I C 1.481 177.352 176.117 -0.410 0.000 1.125 20 I CA 1.377 62.559 61.300 -0.197 0.000 1.392 20 I CB -0.036 37.894 38.000 -0.116 0.000 1.065 20 I HN 0.282 nan 8.210 nan 0.000 0.424 21 L N -1.276 119.717 121.223 -0.383 0.000 2.567 21 L HA 0.004 4.344 4.340 -0.000 0.000 0.225 21 L C 2.079 178.684 176.870 -0.441 0.000 1.119 21 L CA -0.135 54.373 54.840 -0.553 0.000 0.871 21 L CB -0.256 41.570 42.059 -0.388 0.000 1.036 21 L HN 0.216 nan 8.230 nan 0.000 0.459 22 M N 0.783 120.205 119.600 -0.296 0.000 2.080 22 M HA -0.109 4.371 4.480 -0.000 0.000 0.260 22 M C -0.571 175.603 176.300 -0.211 0.000 1.068 22 M CA 2.161 57.340 55.300 -0.203 0.000 1.109 22 M CB -1.211 31.301 32.600 -0.148 0.000 1.342 22 M HN -0.058 nan 8.290 nan 0.000 0.405 23 P HA -0.028 nan 4.420 nan 0.000 0.220 23 P C 0.909 178.092 177.300 -0.195 0.000 1.148 23 P CA 1.730 64.714 63.100 -0.193 0.000 0.803 23 P CB -0.212 31.380 31.700 -0.181 0.000 0.782 24 A N -0.954 121.642 122.820 -0.374 0.000 2.014 24 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 24 A C 2.059 179.603 177.584 -0.066 0.000 1.163 24 A CA 1.120 52.977 52.037 -0.301 0.000 0.652 24 A CB -1.344 17.137 19.000 -0.866 0.000 0.808 24 A HN 0.137 nan 8.150 nan 0.000 0.449 25 L N -1.244 119.921 121.223 -0.098 0.000 2.249 25 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 25 L C 2.100 178.938 176.870 -0.054 0.000 1.090 25 L CA 1.065 55.898 54.840 -0.012 0.000 0.802 25 L CB -0.467 41.586 42.059 -0.010 0.000 0.947 25 L HN 0.396 nan 8.230 nan 0.000 0.453 26 N N -0.563 118.103 118.700 -0.056 0.000 2.216 26 N HA -0.185 4.555 4.740 -0.000 0.000 0.183 26 N C 1.860 177.354 175.510 -0.027 0.000 1.017 26 N CA 0.567 53.592 53.050 -0.040 0.000 0.861 26 N CB 0.065 38.529 38.487 -0.040 0.000 0.986 26 N HN 0.280 nan 8.380 nan 0.000 0.428 27 Q N 0.598 120.391 119.800 -0.012 0.000 2.020 27 Q HA -0.168 4.171 4.340 -0.000 0.000 0.202 27 Q C 2.050 178.063 176.000 0.021 0.000 0.982 27 Q CA 1.214 57.028 55.803 0.018 0.000 0.838 27 Q CB -0.143 28.629 28.738 0.056 0.000 0.899 27 Q HN 0.301 nan 8.270 nan 0.000 0.423 28 L N 1.410 122.652 121.223 0.033 0.000 2.042 28 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 28 L C 2.215 179.044 176.870 -0.068 0.000 1.076 28 L CA 2.009 56.849 54.840 0.000 0.000 0.749 28 L CB -0.575 41.477 42.059 -0.013 0.000 0.893 28 L HN 0.298 nan 8.230 nan 0.000 0.432 29 E N -0.889 119.250 120.200 -0.102 0.000 2.077 29 E HA -0.260 4.089 4.350 -0.000 0.000 0.193 29 E C 2.038 178.640 176.600 0.003 0.000 0.989 29 E CA 1.169 57.514 56.400 -0.093 0.000 0.800 29 E CB -0.056 29.578 29.700 -0.110 0.000 0.746 29 E HN 0.489 nan 8.360 nan 0.000 0.452 30 E N 0.308 120.502 120.200 -0.010 0.000 2.106 30 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 30 E C 1.843 178.424 176.600 -0.031 0.000 0.984 30 E CA 0.996 57.387 56.400 -0.016 0.000 0.806 30 E CB -0.127 29.563 29.700 -0.016 0.000 0.750 30 E HN 0.303 nan 8.360 nan 0.000 0.458 31 A N 0.204 123.012 122.820 -0.021 0.000 1.972 31 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 31 A C 2.072 179.605 177.584 -0.085 0.000 1.169 31 A CA 1.258 53.268 52.037 -0.044 0.000 0.635 31 A CB -0.760 18.229 19.000 -0.019 0.000 0.810 31 A HN 0.369 nan 8.150 nan 0.000 0.446 32 F N 0.463 120.290 119.950 -0.205 0.000 2.128 32 F HA -0.071 4.455 4.527 -0.001 0.000 0.295 32 F C 2.176 177.841 175.800 -0.226 0.000 1.100 32 F CA 1.675 59.520 58.000 -0.258 0.000 1.260 32 F CB -0.281 38.546 39.000 -0.288 0.000 1.009 32 F HN 0.009 nan 8.300 nan 0.000 0.476 33 V N 0.655 120.441 119.914 -0.213 0.000 2.407 33 V HA -0.281 3.838 4.120 -0.000 0.000 0.248 33 V C 2.522 178.447 176.094 -0.283 0.000 1.055 33 V CA 2.217 64.357 62.300 -0.267 0.000 1.049 33 V CB -0.776 30.992 31.823 -0.091 0.000 0.662 33 V HN 0.225 nan 8.190 nan 0.000 0.455 34 R N 0.332 120.699 120.500 -0.222 0.000 2.062 34 R HA -0.077 4.262 4.340 -0.000 0.000 0.231 34 R C 2.369 178.504 176.300 -0.276 0.000 1.136 34 R CA 1.708 57.694 56.100 -0.191 0.000 0.948 34 R CB -0.887 29.333 30.300 -0.132 0.000 0.845 34 R HN 0.464 nan 8.270 nan 0.000 0.430 35 A N 0.099 122.661 122.820 -0.431 0.000 1.892 35 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 35 A C 2.102 179.317 177.584 -0.615 0.000 1.188 35 A CA 1.826 53.410 52.037 -0.756 0.000 0.631 35 A CB -0.733 17.435 19.000 -1.386 0.000 0.822 35 A HN 0.363 nan 8.150 nan 0.000 0.447 36 Q N -0.584 118.845 119.800 -0.618 0.000 2.197 36 Q HA -0.112 4.228 4.340 -0.000 0.000 0.207 36 Q C 1.831 177.703 176.000 -0.213 0.000 0.984 36 Q CA 1.995 57.528 55.803 -0.450 0.000 0.869 36 Q CB -0.244 28.066 28.738 -0.712 0.000 0.906 36 Q HN 0.701 nan 8.270 nan 0.000 0.426 37 K N -0.172 120.110 120.400 -0.198 0.000 2.374 37 K HA 0.009 4.329 4.320 -0.000 0.000 0.196 37 K C -0.485 176.083 176.600 -0.054 0.000 1.023 37 K CA -0.005 56.220 56.287 -0.103 0.000 1.103 37 K CB 0.478 32.917 32.500 -0.101 0.000 0.848 37 K HN 0.013 nan 8.250 nan 0.000 0.528 38 D N 1.206 121.575 120.400 -0.051 0.000 2.380 38 D HA 0.051 4.691 4.640 -0.000 0.000 0.230 38 D C -1.659 174.698 176.300 0.094 0.000 1.154 38 D CA -2.412 51.601 54.000 0.022 0.000 0.859 38 D CB 1.526 42.343 40.800 0.028 0.000 1.045 38 D HN 0.002 nan 8.370 nan 0.000 0.495 39 P HA -0.133 nan 4.420 nan 0.000 0.222 39 P C 0.999 178.350 177.300 0.085 0.000 1.147 39 P CA 0.603 63.746 63.100 0.071 0.000 0.790 39 P CB 0.724 32.447 31.700 0.040 0.000 0.780 40 E N -0.923 119.330 120.200 0.089 0.000 2.158 40 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 40 E C 1.778 178.445 176.600 0.110 0.000 0.982 40 E CA 0.498 56.945 56.400 0.077 0.000 0.823 40 E CB -0.586 29.151 29.700 0.061 0.000 0.766 40 E HN 0.266 nan 8.360 nan 0.000 0.468 41 F N 1.341 121.296 119.950 0.008 0.000 2.187 41 F HA -0.158 4.369 4.527 -0.000 0.000 0.295 41 F C 2.396 178.232 175.800 0.059 0.000 1.091 41 F CA 1.003 59.010 58.000 0.012 0.000 1.308 41 F CB 0.124 39.121 39.000 -0.005 0.000 1.030 41 F HN -0.052 nan 8.300 nan 0.000 0.487 42 Q N 0.923 120.935 119.800 0.355 0.000 2.096 42 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 42 Q C 2.286 178.353 176.000 0.111 0.000 0.982 42 Q CA 2.086 58.053 55.803 0.274 0.000 0.850 42 Q CB -0.932 27.928 28.738 0.203 0.000 0.901 42 Q HN 0.515 nan 8.270 nan 0.000 0.422 43 A N -0.385 122.470 122.820 0.058 0.000 2.014 43 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 43 A C 1.996 179.563 177.584 -0.028 0.000 1.163 43 A CA 1.292 53.334 52.037 0.008 0.000 0.652 43 A CB -0.392 18.613 19.000 0.008 0.000 0.808 43 A HN 0.433 nan 8.150 nan 0.000 0.449 44 Q N -1.805 117.959 119.800 -0.060 0.000 2.083 44 Q HA -0.131 4.209 4.340 -0.000 0.000 0.198 44 Q C 1.827 177.766 176.000 -0.102 0.000 0.969 44 Q CA 1.386 57.121 55.803 -0.114 0.000 0.838 44 Q CB -0.188 28.435 28.738 -0.192 0.000 0.900 44 Q HN 0.654 nan 8.270 nan 0.000 0.436 45 F N 0.626 120.360 119.950 -0.360 0.000 2.163 45 F HA 0.001 4.528 4.527 -0.000 0.000 0.297 45 F C 2.002 177.695 175.800 -0.178 0.000 1.094 45 F CA 1.184 58.973 58.000 -0.353 0.000 1.290 45 F CB -0.784 37.949 39.000 -0.446 0.000 1.017 45 F HN 0.061 nan 8.300 nan 0.000 0.483 46 A N -0.258 122.467 122.820 -0.158 0.000 1.933 46 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 46 A C 1.937 179.441 177.584 -0.132 0.000 1.175 46 A CA 1.938 53.850 52.037 -0.208 0.000 0.628 46 A CB -1.189 17.744 19.000 -0.113 0.000 0.814 46 A HN 0.480 nan 8.150 nan 0.000 0.444 47 D N -0.793 119.559 120.400 -0.080 0.000 2.097 47 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 47 D C 1.702 177.983 176.300 -0.032 0.000 0.984 47 D CA 1.053 55.022 54.000 -0.051 0.000 0.826 47 D CB -0.130 40.644 40.800 -0.044 0.000 0.973 47 D HN 0.187 nan 8.370 nan 0.000 0.460 48 L N 0.109 121.315 121.223 -0.029 0.000 2.046 48 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 48 L C 2.171 179.082 176.870 0.069 0.000 1.077 48 L CA 1.012 55.867 54.840 0.024 0.000 0.747 48 L CB -0.815 41.248 42.059 0.006 0.000 0.896 48 L HN 0.231 nan 8.230 nan 0.000 0.432 49 L N -0.712 120.480 121.223 -0.051 0.000 2.046 49 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 49 L C 2.469 179.313 176.870 -0.042 0.000 1.077 49 L CA 1.664 56.451 54.840 -0.089 0.000 0.747 49 L CB -1.032 40.846 42.059 -0.302 0.000 0.896 49 L HN 0.277 nan 8.230 nan 0.000 0.432 50 K N -0.378 119.990 120.400 -0.054 0.000 1.975 50 K HA -0.083 4.237 4.320 -0.000 0.000 0.210 50 K C 1.715 178.305 176.600 -0.017 0.000 1.041 50 K CA 1.639 57.903 56.287 -0.038 0.000 0.942 50 K CB -0.039 32.433 32.500 -0.046 0.000 0.729 50 K HN 0.325 nan 8.250 nan 0.000 0.439 51 N N -1.132 117.569 118.700 0.001 0.000 2.494 51 N HA -0.109 4.631 4.740 -0.000 0.000 0.182 51 N C 1.055 176.586 175.510 0.036 0.000 1.076 51 N CA 0.571 53.626 53.050 0.009 0.000 0.908 51 N CB 0.164 38.657 38.487 0.010 0.000 0.967 51 N HN 0.226 nan 8.380 nan 0.000 0.449 52 Y N 0.094 120.349 120.300 -0.075 0.000 2.594 52 Y HA 0.427 4.977 4.550 -0.000 0.000 0.283 52 Y C 2.046 177.886 175.900 -0.100 0.000 1.140 52 Y CA 0.322 58.361 58.100 -0.102 0.000 1.261 52 Y CB -0.140 38.270 38.460 -0.083 0.000 1.358 52 Y HN -0.032 nan 8.280 nan 0.000 0.513 53 A N -0.463 122.347 122.820 -0.017 0.000 1.935 53 A HA 0.377 4.697 4.320 -0.000 0.000 0.214 53 A C 1.805 179.367 177.584 -0.036 0.000 1.178 53 A CA 1.290 53.313 52.037 -0.023 0.000 0.640 53 A CB -0.907 18.152 19.000 0.099 0.000 0.825 53 A HN 0.991 nan 8.150 nan 0.000 0.447 54 G N -1.900 106.877 108.800 -0.039 0.000 2.183 54 G HA2 -0.134 3.825 3.960 -0.000 0.000 0.168 54 G HA3 -0.134 3.825 3.960 -0.000 0.000 0.168 54 G C 0.193 175.082 174.900 -0.019 0.000 1.008 54 G CA 0.081 45.162 45.100 -0.032 0.000 0.677 54 G HN 0.506 nan 8.290 nan 0.000 0.498 55 R N 2.001 122.487 120.500 -0.023 0.000 2.570 55 R HA 0.461 4.800 4.340 -0.000 0.000 0.277 55 R C -1.809 174.474 176.300 -0.029 0.000 1.039 55 R CA -0.812 55.271 56.100 -0.029 0.000 1.065 55 R CB 0.376 30.641 30.300 -0.059 0.000 0.964 55 R HN 0.226 nan 8.270 nan 0.000 0.428 56 P HA 0.144 nan 4.420 nan 0.000 0.286 56 P C -0.914 176.387 177.300 0.001 0.000 1.261 56 P CA -0.537 62.557 63.100 -0.011 0.000 0.821 56 P CB 1.344 33.038 31.700 -0.010 0.000 1.013 57 T N -0.609 113.953 114.554 0.012 0.000 2.849 57 T HA 0.556 4.906 4.350 -0.000 0.000 0.284 57 T C 0.566 175.282 174.700 0.028 0.000 1.004 57 T CA -0.717 61.396 62.100 0.021 0.000 1.021 57 T CB 0.484 69.372 68.868 0.033 0.000 1.013 57 T HN 0.519 nan 8.240 nan 0.000 0.527 58 A N 1.009 123.848 122.820 0.032 0.000 2.346 58 A HA 0.596 4.916 4.320 -0.000 0.000 0.252 58 A C -0.296 177.325 177.584 0.062 0.000 1.089 58 A CA -0.728 51.334 52.037 0.042 0.000 0.797 58 A CB -0.021 19.002 19.000 0.039 0.000 1.047 58 A HN 0.896 nan 8.150 nan 0.000 0.494 59 L N 1.167 122.439 121.223 0.083 0.000 2.345 59 L HA 0.463 4.803 4.340 -0.000 0.000 0.274 59 L C -0.353 176.637 176.870 0.200 0.000 0.999 59 L CA 0.271 55.189 54.840 0.130 0.000 0.849 59 L CB 1.579 43.690 42.059 0.086 0.000 1.220 59 L HN 0.624 nan 8.230 nan 0.000 0.422 60 T N 4.083 118.742 114.554 0.175 0.000 2.744 60 T HA 0.264 4.614 4.350 -0.000 0.000 0.291 60 T C -0.108 174.613 174.700 0.035 0.000 0.957 60 T CA -0.461 61.705 62.100 0.111 0.000 1.002 60 T CB 0.912 69.806 68.868 0.044 0.000 0.919 60 T HN 0.381 nan 8.240 nan 0.000 0.468 61 K N 2.387 122.709 120.400 -0.130 0.000 2.349 61 K HA 0.217 4.537 4.320 -0.000 0.000 0.289 61 K C -0.655 175.780 176.600 -0.276 0.000 1.064 61 K CA -0.455 55.508 56.287 -0.541 0.000 0.947 61 K CB 0.165 32.321 32.500 -0.574 0.000 1.007 61 K HN 0.655 nan 8.250 nan 0.000 0.478 62 C N 4.987 124.138 119.300 -0.249 0.000 2.192 62 C HA 0.145 4.605 4.460 -0.000 0.000 0.337 62 C C 1.604 176.513 174.990 -0.136 0.000 1.103 62 C CA -0.543 58.393 59.018 -0.137 0.000 1.581 62 C CB -0.328 27.359 27.740 -0.089 0.000 2.070 62 C HN 0.938 nan 8.230 nan 0.000 0.485 63 Q N 1.931 121.664 119.800 -0.112 0.000 2.033 63 Q HA -0.099 4.240 4.340 -0.000 0.000 0.196 63 Q C 1.868 177.830 176.000 -0.065 0.000 0.970 63 Q CA 1.588 57.335 55.803 -0.092 0.000 0.828 63 Q CB 0.100 28.793 28.738 -0.075 0.000 0.895 63 Q HN 0.783 nan 8.270 nan 0.000 0.440 64 N N 0.391 119.068 118.700 -0.038 0.000 2.149 64 N HA -0.177 4.563 4.740 -0.000 0.000 0.188 64 N C 1.753 177.223 175.510 -0.066 0.000 1.019 64 N CA 0.968 54.007 53.050 -0.018 0.000 0.857 64 N CB -0.067 38.449 38.487 0.048 0.000 0.997 64 N HN 0.193 nan 8.380 nan 0.000 0.426 65 I N 0.653 121.183 120.570 -0.067 0.000 2.286 65 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 65 I C 1.746 177.788 176.117 -0.125 0.000 1.115 65 I CA 1.156 62.387 61.300 -0.114 0.000 1.392 65 I CB -0.158 37.804 38.000 -0.065 0.000 1.065 65 I HN 0.335 nan 8.210 nan 0.000 0.418 66 T N -1.743 112.752 114.554 -0.097 0.000 3.186 66 T HA 0.433 4.782 4.350 -0.000 0.000 0.257 66 T C 0.547 175.201 174.700 -0.077 0.000 1.029 66 T CA -0.255 61.793 62.100 -0.087 0.000 0.916 66 T CB -0.184 68.637 68.868 -0.078 0.000 1.041 66 T HN 0.183 nan 8.240 nan 0.000 0.562 67 A N 0.409 123.181 122.820 -0.080 0.000 2.477 67 A HA 0.578 4.898 4.320 -0.000 0.000 0.246 67 A C 1.612 179.160 177.584 -0.059 0.000 1.078 67 A CA 0.206 52.206 52.037 -0.062 0.000 0.770 67 A CB -0.908 18.060 19.000 -0.054 0.000 1.011 67 A HN 1.533 nan 8.150 nan 0.000 0.494 68 G N 1.113 109.887 108.800 -0.044 0.000 2.141 68 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.242 68 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.242 68 G C 0.377 175.254 174.900 -0.038 0.000 0.982 68 G CA 1.020 46.097 45.100 -0.039 0.000 0.662 68 G HN 2.485 nan 8.290 nan 0.000 0.527 69 T N -4.253 110.277 114.554 -0.040 0.000 2.812 69 T HA 0.697 5.046 4.350 -0.000 0.000 0.294 69 T C 0.341 175.022 174.700 -0.033 0.000 1.159 69 T CA -0.572 61.506 62.100 -0.038 0.000 1.008 69 T CB 1.803 70.643 68.868 -0.045 0.000 1.289 69 T HN 0.088 nan 8.240 nan 0.000 0.514 70 R N -0.005 120.478 120.500 -0.029 0.000 2.515 70 R HA 0.274 4.614 4.340 -0.000 0.000 0.294 70 R C -0.242 176.045 176.300 -0.022 0.000 1.021 70 R CA -0.139 55.947 56.100 -0.022 0.000 1.081 70 R CB 0.078 30.367 30.300 -0.018 0.000 1.263 70 R HN 0.646 nan 8.270 nan 0.000 0.557 71 T N 0.463 114.999 114.554 -0.030 0.000 2.799 71 T HA 0.201 4.551 4.350 -0.000 0.000 0.286 71 T C -0.079 174.602 174.700 -0.032 0.000 0.973 71 T CA 0.072 62.155 62.100 -0.028 0.000 1.035 71 T CB 1.908 70.752 68.868 -0.039 0.000 0.932 71 T HN -0.107 nan 8.240 nan 0.000 0.469 72 T N 4.380 118.927 114.554 -0.012 0.000 2.788 72 T HA 0.482 4.832 4.350 -0.000 0.000 0.296 72 T C -0.673 174.024 174.700 -0.004 0.000 1.009 72 T CA -0.547 61.539 62.100 -0.024 0.000 0.949 72 T CB 0.509 69.398 68.868 0.035 0.000 0.946 72 T HN 0.268 nan 8.240 nan 0.000 0.453 73 L N 4.642 125.813 121.223 -0.086 0.000 2.329 73 L HA 0.680 5.019 4.340 -0.000 0.000 0.279 73 L C -1.578 175.194 176.870 -0.163 0.000 1.014 73 L CA -0.670 54.143 54.840 -0.046 0.000 0.814 73 L CB 0.822 42.853 42.059 -0.047 0.000 1.257 73 L HN 0.561 nan 8.230 nan 0.000 0.424 74 Y N 4.182 124.481 120.300 -0.003 0.000 2.562 74 Y HA 0.708 5.258 4.550 -0.000 0.000 0.343 74 Y C -0.762 175.144 175.900 0.010 0.000 1.025 74 Y CA -0.710 57.394 58.100 0.006 0.000 1.082 74 Y CB 2.073 40.541 38.460 0.012 0.000 1.264 74 Y HN 0.365 nan 8.280 nan 0.000 0.478 75 L N 2.613 123.946 121.223 0.183 0.000 2.406 75 L HA 0.429 4.769 4.340 -0.000 0.000 0.272 75 L C -0.848 176.089 176.870 0.111 0.000 0.980 75 L CA -1.187 53.719 54.840 0.111 0.000 0.831 75 L CB 1.723 43.818 42.059 0.059 0.000 1.253 75 L HN 0.342 nan 8.230 nan 0.000 0.406 76 K N 2.559 123.015 120.400 0.095 0.000 2.363 76 K HA 0.093 4.413 4.320 -0.000 0.000 0.289 76 K C 0.179 176.817 176.600 0.065 0.000 1.063 76 K CA -0.040 56.296 56.287 0.082 0.000 0.967 76 K CB 0.238 32.786 32.500 0.081 0.000 0.987 76 K HN 0.250 nan 8.250 nan 0.000 0.473 77 R N 3.458 123.994 120.500 0.060 0.000 4.154 77 R HA 0.046 4.386 4.340 -0.000 0.000 0.186 77 R C 0.089 176.418 176.300 0.047 0.000 1.750 77 R CA 0.164 56.292 56.100 0.047 0.000 1.431 77 R CB -0.084 30.240 30.300 0.040 0.000 1.383 77 R HN 0.527 nan 8.270 nan 0.000 0.788 78 E N 0.592 120.826 120.200 0.057 0.000 2.511 78 E HA -0.109 4.241 4.350 -0.000 0.000 0.196 78 E C 0.522 177.163 176.600 0.068 0.000 1.066 78 E CA 0.475 56.920 56.400 0.075 0.000 0.871 78 E CB 0.214 29.976 29.700 0.104 0.000 0.863 78 E HN 0.596 nan 8.360 nan 0.000 0.520 79 D N -0.476 119.954 120.400 0.049 0.000 2.317 79 D HA -0.119 4.521 4.640 -0.000 0.000 0.211 79 D C 1.357 177.668 176.300 0.019 0.000 0.966 79 D CA 0.114 54.135 54.000 0.035 0.000 0.876 79 D CB 0.076 40.890 40.800 0.024 0.000 0.927 79 D HN 0.109 nan 8.370 nan 0.000 0.519 80 L N 0.199 121.434 121.223 0.021 0.000 2.592 80 L HA 0.253 4.592 4.340 -0.000 0.000 0.227 80 L C 0.518 177.397 176.870 0.015 0.000 1.127 80 L CA -0.183 54.665 54.840 0.013 0.000 0.884 80 L CB -0.704 41.363 42.059 0.013 0.000 1.065 80 L HN 0.059 nan 8.230 nan 0.000 0.457 81 L N -0.553 120.684 121.223 0.022 0.000 2.417 81 L HA 0.110 4.449 4.340 -0.000 0.000 0.268 81 L C 0.790 177.673 176.870 0.021 0.000 1.158 81 L CA 0.097 54.954 54.840 0.028 0.000 0.819 81 L CB 0.248 42.330 42.059 0.039 0.000 1.112 81 L HN 0.158 nan 8.230 nan 0.000 0.458 82 H N 3.975 122.998 119.070 -0.079 0.000 3.070 82 H HA 0.154 4.710 4.556 -0.000 0.000 0.313 82 H C 0.986 176.271 175.328 -0.071 0.000 0.997 82 H CA 1.134 57.110 56.048 -0.120 0.000 1.438 82 H CB 0.450 30.060 29.762 -0.253 0.000 1.455 82 H HN 0.888 nan 8.280 nan 0.000 0.575 83 G N 2.824 111.293 108.800 -0.551 0.000 2.232 83 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.226 83 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.226 83 G C 0.994 175.787 174.900 -0.178 0.000 0.996 83 G CA 0.427 45.282 45.100 -0.408 0.000 0.626 83 G HN 1.634 nan 8.290 nan 0.000 0.509 84 G N -0.876 107.858 108.800 -0.110 0.000 2.136 84 G HA2 0.397 4.357 3.960 -0.000 0.000 0.242 84 G HA3 0.397 4.357 3.960 -0.000 0.000 0.242 84 G C 0.539 175.435 174.900 -0.006 0.000 0.989 84 G CA 1.060 46.134 45.100 -0.043 0.000 0.682 84 G HN 2.601 nan 8.290 nan 0.000 0.522 85 A N -1.151 121.663 122.820 -0.009 0.000 2.597 85 A HA 0.704 5.023 4.320 -0.000 0.000 0.292 85 A C 0.751 178.343 177.584 0.014 0.000 1.057 85 A CA 0.500 52.563 52.037 0.043 0.000 0.674 85 A CB 0.052 19.058 19.000 0.009 0.000 1.278 85 A HN 1.213 nan 8.150 nan 0.000 0.416 86 H N 0.478 119.563 119.070 0.026 0.000 2.518 86 H HA -0.024 4.532 4.556 -0.000 0.000 0.289 86 H C 1.101 176.466 175.328 0.061 0.000 1.051 86 H CA 1.659 57.733 56.048 0.042 0.000 1.280 86 H CB -0.153 29.633 29.762 0.039 0.000 1.380 86 H HN 0.679 nan 8.280 nan 0.000 0.566 87 K N 0.437 120.397 120.400 -0.733 0.000 2.218 87 K HA -0.102 4.217 4.320 -0.000 0.000 0.205 87 K C 1.953 178.492 176.600 -0.102 0.000 1.046 87 K CA 1.636 57.664 56.287 -0.431 0.000 0.933 87 K CB 0.103 32.410 32.500 -0.322 0.000 0.728 87 K HN 0.310 nan 8.250 nan 0.000 0.454 88 T N 1.159 115.678 114.554 -0.058 0.000 2.788 88 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 88 T C 1.406 176.172 174.700 0.109 0.000 1.044 88 T CA 1.141 63.262 62.100 0.035 0.000 1.139 88 T CB -0.215 68.677 68.868 0.039 0.000 0.867 88 T HN 0.264 nan 8.240 nan 0.000 0.454 89 N N 1.247 120.018 118.700 0.118 0.000 2.061 89 N HA -0.129 4.611 4.740 -0.000 0.000 0.193 89 N C 1.986 177.668 175.510 0.288 0.000 1.030 89 N CA 1.015 54.177 53.050 0.187 0.000 0.856 89 N CB -0.464 38.128 38.487 0.176 0.000 1.023 89 N HN 0.365 nan 8.380 nan 0.000 0.424 90 Q N 0.994 120.938 119.800 0.241 0.000 1.975 90 Q HA -0.124 4.215 4.340 -0.000 0.000 0.205 90 Q C 2.200 178.324 176.000 0.208 0.000 0.990 90 Q CA 2.007 57.975 55.803 0.275 0.000 0.845 90 Q CB -0.409 28.449 28.738 0.199 0.000 0.913 90 Q HN 0.369 nan 8.270 nan 0.000 0.420 91 V N -1.196 118.807 119.914 0.149 0.000 2.568 91 V HA -0.229 3.891 4.120 -0.000 0.000 0.253 91 V C 2.418 178.539 176.094 0.045 0.000 1.072 91 V CA 1.486 63.849 62.300 0.105 0.000 1.084 91 V CB -0.891 30.965 31.823 0.053 0.000 0.676 91 V HN 0.229 nan 8.190 nan 0.000 0.469 92 L N 1.190 122.446 121.223 0.056 0.000 2.027 92 L HA 0.037 4.377 4.340 -0.000 0.000 0.206 92 L C 2.891 179.607 176.870 -0.257 0.000 1.074 92 L CA 1.863 56.703 54.840 0.001 0.000 0.745 92 L CB -1.213 40.951 42.059 0.174 0.000 0.898 92 L HN 0.485 nan 8.230 nan 0.000 0.433 93 G N -1.510 106.930 108.800 -0.599 0.000 2.422 93 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 93 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 93 G C 1.523 176.146 174.900 -0.462 0.000 1.140 93 G CA 0.187 44.373 45.100 -1.525 0.000 0.775 93 G HN 0.331 nan 8.290 nan 0.000 0.545 94 Q N -0.260 119.541 119.800 0.002 0.000 2.172 94 Q HA 0.081 4.421 4.340 -0.000 0.000 0.200 94 Q C 2.933 178.954 176.000 0.035 0.000 0.964 94 Q CA 0.904 56.830 55.803 0.205 0.000 0.855 94 Q CB -0.115 28.799 28.738 0.294 0.000 0.918 94 Q HN 0.479 nan 8.270 nan 0.000 0.444 95 A N 0.415 123.229 122.820 -0.011 0.000 1.929 95 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 95 A C 1.922 179.467 177.584 -0.066 0.000 1.176 95 A CA 0.796 52.817 52.037 -0.027 0.000 0.628 95 A CB -0.417 18.559 19.000 -0.040 0.000 0.816 95 A HN 0.309 nan 8.150 nan 0.000 0.444 96 L N -1.091 120.060 121.223 -0.120 0.000 2.217 96 L HA -0.091 4.249 4.340 -0.000 0.000 0.211 96 L C 2.348 179.274 176.870 0.093 0.000 1.107 96 L CA 0.304 55.078 54.840 -0.112 0.000 0.783 96 L CB -0.345 41.474 42.059 -0.400 0.000 0.919 96 L HN 0.295 nan 8.230 nan 0.000 0.442 97 L N -0.016 121.289 121.223 0.137 0.000 2.109 97 L HA -0.069 4.270 4.340 -0.000 0.000 0.207 97 L C 2.696 179.531 176.870 -0.058 0.000 1.086 97 L CA 1.876 56.787 54.840 0.118 0.000 0.760 97 L CB -1.005 41.108 42.059 0.090 0.000 0.910 97 L HN 0.141 nan 8.230 nan 0.000 0.437 98 A N -1.162 121.559 122.820 -0.164 0.000 1.902 98 A HA -0.208 4.111 4.320 -0.000 0.000 0.217 98 A C 2.389 179.965 177.584 -0.013 0.000 1.181 98 A CA 1.537 53.489 52.037 -0.143 0.000 0.623 98 A CB -0.396 18.561 19.000 -0.071 0.000 0.818 98 A HN 0.314 nan 8.150 nan 0.000 0.443 99 K N -0.842 119.557 120.400 -0.002 0.000 2.097 99 K HA -0.098 4.221 4.320 -0.000 0.000 0.205 99 K C 2.313 178.931 176.600 0.030 0.000 1.050 99 K CA 1.067 57.362 56.287 0.012 0.000 0.938 99 K CB -0.184 32.311 32.500 -0.009 0.000 0.718 99 K HN 0.414 nan 8.250 nan 0.000 0.442 100 R N 0.400 120.933 120.500 0.055 0.000 2.120 100 R HA -0.023 4.317 4.340 -0.000 0.000 0.234 100 R C 1.871 178.195 176.300 0.040 0.000 1.123 100 R CA 1.081 57.222 56.100 0.069 0.000 0.975 100 R CB -0.017 30.349 30.300 0.111 0.000 0.866 100 R HN 0.127 nan 8.270 nan 0.000 0.446 101 M N -0.752 118.868 119.600 0.032 0.000 2.618 101 M HA 0.081 4.561 4.480 -0.000 0.000 0.240 101 M C 0.741 177.071 176.300 0.050 0.000 1.123 101 M CA 0.780 56.104 55.300 0.040 0.000 1.060 101 M CB 0.853 33.482 32.600 0.049 0.000 1.535 101 M HN 0.468 nan 8.290 nan 0.000 0.507 102 G N 1.031 109.855 108.800 0.041 0.000 2.184 102 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.264 102 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.264 102 G C 0.183 175.113 174.900 0.050 0.000 0.975 102 G CA 0.343 45.467 45.100 0.039 0.000 0.642 102 G HN 0.416 nan 8.290 nan 0.000 0.536 103 K N 0.581 121.021 120.400 0.066 0.000 2.202 103 K HA 0.535 4.855 4.320 -0.000 0.000 0.264 103 K C 1.327 177.969 176.600 0.070 0.000 1.010 103 K CA 0.537 56.879 56.287 0.092 0.000 0.940 103 K CB 0.615 33.201 32.500 0.143 0.000 0.983 103 K HN 0.413 nan 8.250 nan 0.000 0.475 104 S N 0.827 116.571 115.700 0.073 0.000 3.009 104 S HA 0.252 4.722 4.470 -0.000 0.000 0.254 104 S C -0.350 174.286 174.600 0.060 0.000 1.004 104 S CA -0.651 57.580 58.200 0.052 0.000 1.119 104 S CB 0.233 63.454 63.200 0.035 0.000 1.075 104 S HN 0.596 nan 8.310 nan 0.000 0.618 105 E N 0.338 120.593 120.200 0.093 0.000 2.314 105 E HA 0.678 5.028 4.350 -0.000 0.000 0.272 105 E C -1.867 174.812 176.600 0.131 0.000 0.884 105 E CA -0.692 55.766 56.400 0.097 0.000 0.753 105 E CB 1.757 31.520 29.700 0.106 0.000 1.213 105 E HN 0.254 nan 8.360 nan 0.000 0.432 106 I N 3.402 124.033 120.570 0.101 0.000 2.509 106 I HA 0.404 4.574 4.170 -0.000 0.000 0.293 106 I C -0.906 175.265 176.117 0.089 0.000 1.020 106 I CA -0.253 61.110 61.300 0.105 0.000 1.088 106 I CB 1.645 39.691 38.000 0.076 0.000 1.267 106 I HN 0.443 nan 8.210 nan 0.000 0.430 107 I N 5.465 126.095 120.570 0.099 0.000 2.404 107 I HA 0.795 4.965 4.170 -0.000 0.000 0.293 107 I C -0.224 176.028 176.117 0.226 0.000 0.992 107 I CA -0.479 60.926 61.300 0.174 0.000 1.149 107 I CB 1.712 39.831 38.000 0.197 0.000 1.315 107 I HN 0.630 nan 8.210 nan 0.000 0.446 108 A N 5.330 128.297 122.820 0.246 0.000 2.515 108 A HA 0.670 4.990 4.320 -0.000 0.000 0.296 108 A C -1.153 176.634 177.584 0.338 0.000 1.094 108 A CA -0.570 51.619 52.037 0.253 0.000 0.718 108 A CB 2.088 21.120 19.000 0.053 0.000 1.307 108 A HN 0.704 nan 8.150 nan 0.000 0.408 109 E N 0.757 121.174 120.200 0.362 0.000 2.171 109 E HA 0.631 4.981 4.350 -0.000 0.000 0.271 109 E C -1.405 175.341 176.600 0.243 0.000 0.916 109 E CA -0.208 56.360 56.400 0.280 0.000 0.774 109 E CB 1.774 31.628 29.700 0.256 0.000 1.128 109 E HN 0.588 nan 8.360 nan 0.000 0.403 110 T N 1.962 116.607 114.554 0.150 0.000 2.982 110 T HA 0.557 4.906 4.350 -0.000 0.000 0.321 110 T C -0.051 174.688 174.700 0.066 0.000 1.229 110 T CA 0.150 62.317 62.100 0.111 0.000 1.044 110 T CB 1.411 70.333 68.868 0.091 0.000 1.184 110 T HN 0.561 nan 8.240 nan 0.000 0.477 111 G N 1.354 110.184 108.800 0.050 0.000 2.710 111 G HA2 0.448 4.408 3.960 -0.000 0.000 0.215 111 G HA3 0.448 4.408 3.960 -0.000 0.000 0.215 111 G C 1.626 176.546 174.900 0.034 0.000 1.345 111 G CA 0.681 45.804 45.100 0.038 0.000 0.812 111 G HN 0.895 nan 8.290 nan 0.000 0.606 112 A N -0.485 122.353 122.820 0.031 0.000 2.015 112 A HA 0.399 4.719 4.320 -0.000 0.000 0.219 112 A C 2.101 179.702 177.584 0.029 0.000 1.163 112 A CA 2.071 54.125 52.037 0.028 0.000 0.646 112 A CB -0.528 18.486 19.000 0.024 0.000 0.806 112 A HN 1.845 nan 8.150 nan 0.000 0.448 113 G N -2.211 106.608 108.800 0.030 0.000 2.316 113 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.203 113 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.203 113 G C 1.029 175.933 174.900 0.007 0.000 0.999 113 G CA 0.841 45.953 45.100 0.020 0.000 0.649 113 G HN 0.375 nan 8.290 nan 0.000 0.489 114 Q N 0.406 120.215 119.800 0.014 0.000 2.096 114 Q HA -0.075 4.265 4.340 -0.000 0.000 0.204 114 Q C 1.986 177.985 176.000 -0.002 0.000 0.982 114 Q CA 2.741 58.543 55.803 -0.002 0.000 0.850 114 Q CB -0.532 28.209 28.738 0.005 0.000 0.901 114 Q HN 0.806 nan 8.270 nan 0.000 0.422 115 H N -1.316 117.718 119.070 -0.060 0.000 2.389 115 H HA 0.043 4.599 4.556 -0.000 0.000 0.299 115 H C 1.672 176.969 175.328 -0.052 0.000 1.081 115 H CA 1.840 57.845 56.048 -0.071 0.000 1.345 115 H CB -0.440 29.275 29.762 -0.079 0.000 1.393 115 H HN 0.318 nan 8.280 nan 0.000 0.520 116 G N -0.164 108.556 108.800 -0.134 0.000 2.418 116 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 116 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 116 G C 1.810 176.615 174.900 -0.159 0.000 1.158 116 G CA 1.088 46.091 45.100 -0.162 0.000 0.771 116 G HN 0.379 nan 8.290 nan 0.000 0.545 117 V N 1.406 121.252 119.914 -0.113 0.000 2.427 117 V HA -0.093 4.027 4.120 -0.000 0.000 0.248 117 V C 3.265 179.289 176.094 -0.117 0.000 1.051 117 V CA 1.970 64.211 62.300 -0.099 0.000 1.048 117 V CB -0.666 31.110 31.823 -0.078 0.000 0.666 117 V HN 0.474 nan 8.190 nan 0.000 0.456 118 A N -0.682 122.053 122.820 -0.143 0.000 1.929 118 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 118 A C 2.482 179.982 177.584 -0.140 0.000 1.176 118 A CA 1.925 53.888 52.037 -0.123 0.000 0.628 118 A CB -0.559 18.377 19.000 -0.106 0.000 0.816 118 A HN 0.480 nan 8.150 nan 0.000 0.444 119 S N -0.062 115.474 115.700 -0.273 0.000 2.368 119 S HA -0.018 4.452 4.470 -0.000 0.000 0.224 119 S C 2.316 176.841 174.600 -0.125 0.000 1.029 119 S CA 1.124 59.176 58.200 -0.246 0.000 0.988 119 S CB -0.416 62.542 63.200 -0.402 0.000 0.838 119 S HN 0.770 nan 8.310 nan 0.000 0.462 120 A N 1.928 124.677 122.820 -0.119 0.000 1.902 120 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 120 A C 2.177 179.739 177.584 -0.037 0.000 1.181 120 A CA 1.715 53.708 52.037 -0.074 0.000 0.623 120 A CB -0.786 18.166 19.000 -0.079 0.000 0.818 120 A HN 0.534 nan 8.150 nan 0.000 0.443 121 L N -1.702 119.511 121.223 -0.016 0.000 2.056 121 L HA 0.149 4.489 4.340 -0.000 0.000 0.207 121 L C 2.429 179.340 176.870 0.068 0.000 1.078 121 L CA 2.067 56.945 54.840 0.063 0.000 0.749 121 L CB -1.399 40.732 42.059 0.119 0.000 0.901 121 L HN 0.181 nan 8.230 nan 0.000 0.433 122 A N 0.130 122.968 122.820 0.029 0.000 1.877 122 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 122 A C 2.439 179.994 177.584 -0.048 0.000 1.186 122 A CA 2.139 54.168 52.037 -0.013 0.000 0.620 122 A CB -1.101 17.894 19.000 -0.009 0.000 0.822 122 A HN 0.565 nan 8.150 nan 0.000 0.443 123 S N -0.069 115.611 115.700 -0.033 0.000 2.368 123 S HA -0.013 4.457 4.470 -0.000 0.000 0.225 123 S C 2.302 176.880 174.600 -0.037 0.000 1.030 123 S CA 1.121 59.302 58.200 -0.032 0.000 0.999 123 S CB -0.485 62.701 63.200 -0.023 0.000 0.844 123 S HN 0.800 nan 8.310 nan 0.000 0.459 124 A N 1.407 124.210 122.820 -0.029 0.000 1.902 124 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 124 A C 2.143 179.701 177.584 -0.044 0.000 1.181 124 A CA 1.450 53.472 52.037 -0.024 0.000 0.623 124 A CB -0.716 18.283 19.000 -0.002 0.000 0.818 124 A HN 0.422 nan 8.150 nan 0.000 0.443 125 L N -0.567 120.611 121.223 -0.075 0.000 2.056 125 L HA 0.031 4.371 4.340 -0.000 0.000 0.207 125 L C 1.690 178.468 176.870 -0.153 0.000 1.078 125 L CA 1.636 56.378 54.840 -0.163 0.000 0.749 125 L CB -0.212 41.612 42.059 -0.391 0.000 0.901 125 L HN 0.368 nan 8.230 nan 0.000 0.433 126 L N -0.340 120.808 121.223 -0.126 0.000 2.653 126 L HA 0.331 4.671 4.340 -0.000 0.000 0.231 126 L C 1.153 177.985 176.870 -0.063 0.000 1.153 126 L CA 0.301 55.079 54.840 -0.103 0.000 0.933 126 L CB -0.816 41.179 42.059 -0.106 0.000 1.175 126 L HN 0.466 nan 8.230 nan 0.000 0.473 127 G N 1.349 110.118 108.800 -0.051 0.000 2.273 127 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.280 127 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.280 127 G C -0.142 174.747 174.900 -0.018 0.000 1.047 127 G CA 0.156 45.237 45.100 -0.032 0.000 0.869 127 G HN 0.292 nan 8.290 nan 0.000 0.502 128 L N -1.047 120.167 121.223 -0.015 0.000 2.331 128 L HA 0.578 4.917 4.340 -0.000 0.000 0.275 128 L C 0.704 177.575 176.870 0.002 0.000 1.022 128 L CA -1.001 53.841 54.840 0.003 0.000 0.812 128 L CB 1.656 43.721 42.059 0.011 0.000 1.257 128 L HN 0.018 nan 8.230 nan 0.000 0.435 129 K N 1.110 121.518 120.400 0.014 0.000 2.258 129 K HA 0.329 4.648 4.320 -0.000 0.000 0.284 129 K C -1.143 175.463 176.600 0.010 0.000 1.051 129 K CA -0.350 55.942 56.287 0.008 0.000 0.923 129 K CB 1.137 33.647 32.500 0.015 0.000 1.046 129 K HN 0.523 nan 8.250 nan 0.000 0.474 130 C N 4.574 123.869 119.300 -0.009 0.000 2.303 130 C HA 0.460 4.919 4.460 -0.000 0.000 0.326 130 C C -0.381 174.586 174.990 -0.038 0.000 1.285 130 C CA -0.735 58.273 59.018 -0.016 0.000 1.675 130 C CB 0.076 27.797 27.740 -0.032 0.000 2.289 130 C HN 0.858 nan 8.230 nan 0.000 0.512 131 R N 5.145 125.625 120.500 -0.034 0.000 2.265 131 R HA 0.723 5.063 4.340 -0.000 0.000 0.328 131 R C -1.064 175.156 176.300 -0.134 0.000 0.969 131 R CA -0.211 55.828 56.100 -0.101 0.000 0.832 131 R CB 0.631 30.908 30.300 -0.039 0.000 1.139 131 R HN 0.777 nan 8.270 nan 0.000 0.457 132 I N 4.132 124.569 120.570 -0.220 0.000 2.509 132 I HA 0.287 4.457 4.170 -0.000 0.000 0.293 132 I C -0.982 174.973 176.117 -0.271 0.000 1.020 132 I CA -0.922 60.288 61.300 -0.148 0.000 1.088 132 I CB 1.760 39.712 38.000 -0.080 0.000 1.267 132 I HN 0.571 nan 8.210 nan 0.000 0.430 133 Y N 6.396 126.713 120.300 0.029 0.000 2.331 133 Y HA 0.575 5.125 4.550 -0.000 0.000 0.338 133 Y C 0.009 175.916 175.900 0.013 0.000 0.976 133 Y CA -0.439 57.672 58.100 0.018 0.000 1.137 133 Y CB 1.731 40.205 38.460 0.023 0.000 1.172 133 Y HN 0.385 nan 8.280 nan 0.000 0.478 134 M N 2.453 122.131 119.600 0.130 0.000 2.326 134 M HA 0.508 4.988 4.480 -0.000 0.000 0.292 134 M C -0.071 176.244 176.300 0.025 0.000 1.081 134 M CA -0.698 54.642 55.300 0.066 0.000 0.919 134 M CB 1.549 34.167 32.600 0.030 0.000 1.634 134 M HN 0.824 nan 8.290 nan 0.000 0.451 135 G N 1.953 110.763 108.800 0.016 0.000 2.340 135 G HA2 0.347 4.307 3.960 -0.000 0.000 0.245 135 G HA3 0.347 4.307 3.960 -0.000 0.000 0.245 135 G C 0.845 175.715 174.900 -0.051 0.000 1.294 135 G CA 0.294 45.381 45.100 -0.022 0.000 0.896 135 G HN 1.048 nan 8.290 nan 0.000 0.522 136 A N 2.612 125.354 122.820 -0.131 0.000 1.971 136 A HA -0.184 4.136 4.320 -0.000 0.000 0.222 136 A C 2.271 179.848 177.584 -0.011 0.000 1.182 136 A CA 2.156 54.120 52.037 -0.122 0.000 0.649 136 A CB -0.330 18.558 19.000 -0.186 0.000 0.818 136 A HN 0.684 nan 8.150 nan 0.000 0.458 137 K N -0.889 119.515 120.400 0.007 0.000 2.097 137 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 137 K C 1.257 177.873 176.600 0.027 0.000 1.050 137 K CA 1.467 57.770 56.287 0.027 0.000 0.938 137 K CB -0.113 32.405 32.500 0.029 0.000 0.718 137 K HN 0.510 nan 8.250 nan 0.000 0.442 138 D N -0.108 120.304 120.400 0.020 0.000 2.194 138 D HA -0.096 4.544 4.640 -0.000 0.000 0.204 138 D C 1.893 178.208 176.300 0.026 0.000 0.964 138 D CA 0.750 54.765 54.000 0.026 0.000 0.846 138 D CB 0.147 40.962 40.800 0.025 0.000 0.962 138 D HN -0.008 nan 8.370 nan 0.000 0.490 139 V N 1.585 121.509 119.914 0.017 0.000 2.295 139 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 139 V C 2.510 178.624 176.094 0.034 0.000 1.049 139 V CA 1.463 63.776 62.300 0.021 0.000 1.024 139 V CB -0.331 31.495 31.823 0.005 0.000 0.648 139 V HN 0.139 nan 8.190 nan 0.000 0.447 140 E N 0.207 120.428 120.200 0.035 0.000 2.072 140 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 140 E C 2.435 179.060 176.600 0.043 0.000 0.985 140 E CA 1.124 57.548 56.400 0.041 0.000 0.801 140 E CB -0.078 29.647 29.700 0.043 0.000 0.750 140 E HN 0.448 nan 8.360 nan 0.000 0.452 141 R N -0.205 120.320 120.500 0.043 0.000 2.235 141 R HA -0.067 4.273 4.340 -0.000 0.000 0.213 141 R C 0.674 177.006 176.300 0.053 0.000 1.059 141 R CA 0.710 56.839 56.100 0.048 0.000 0.997 141 R CB 0.219 30.546 30.300 0.045 0.000 0.884 141 R HN -0.083 nan 8.270 nan 0.000 0.462 142 Q N -1.047 118.783 119.800 0.050 0.000 2.506 142 Q HA 0.235 4.575 4.340 -0.000 0.000 0.380 142 Q C 0.173 176.209 176.000 0.060 0.000 0.867 142 Q CA -0.130 55.705 55.803 0.053 0.000 1.093 142 Q CB 1.248 30.013 28.738 0.044 0.000 1.388 142 Q HN 0.050 nan 8.270 nan 0.000 0.400 143 S N 0.730 116.467 115.700 0.063 0.000 2.372 143 S HA -0.161 4.309 4.470 -0.000 0.000 0.227 143 S C -0.885 173.773 174.600 0.097 0.000 1.044 143 S CA 1.624 59.864 58.200 0.068 0.000 1.050 143 S CB -0.717 62.509 63.200 0.043 0.000 0.901 143 S HN 0.485 nan 8.310 nan 0.000 0.447 144 P HA -0.036 nan 4.420 nan 0.000 0.215 144 P C 1.123 178.492 177.300 0.114 0.000 1.157 144 P CA 0.975 64.137 63.100 0.103 0.000 0.868 144 P CB -0.081 31.654 31.700 0.058 0.000 0.788 145 N N -0.979 117.765 118.700 0.072 0.000 2.270 145 N HA -0.068 4.672 4.740 -0.000 0.000 0.181 145 N C 1.737 177.276 175.510 0.049 0.000 1.016 145 N CA 0.737 53.814 53.050 0.046 0.000 0.870 145 N CB -0.866 37.636 38.487 0.025 0.000 0.979 145 N HN -0.017 nan 8.380 nan 0.000 0.431 146 V N 0.801 120.760 119.914 0.076 0.000 2.295 146 V HA -0.192 3.927 4.120 -0.000 0.000 0.246 146 V C 1.986 178.143 176.094 0.104 0.000 1.049 146 V CA 1.232 63.576 62.300 0.073 0.000 1.024 146 V CB -0.579 31.294 31.823 0.083 0.000 0.648 146 V HN 0.146 nan 8.190 nan 0.000 0.447 147 F N 0.828 120.776 119.950 -0.004 0.000 2.234 147 F HA -0.095 4.432 4.527 -0.000 0.000 0.299 147 F C 2.505 178.301 175.800 -0.007 0.000 1.087 147 F CA 1.543 59.541 58.000 -0.003 0.000 1.340 147 F CB -0.289 38.713 39.000 0.004 0.000 1.031 147 F HN -0.052 nan 8.300 nan 0.000 0.500 148 R N -0.627 119.867 120.500 -0.011 0.000 2.075 148 R HA -0.165 4.175 4.340 -0.000 0.000 0.232 148 R C 2.355 178.574 176.300 -0.134 0.000 1.126 148 R CA 1.746 57.791 56.100 -0.092 0.000 0.963 148 R CB -0.313 29.976 30.300 -0.018 0.000 0.858 148 R HN 0.320 nan 8.270 nan 0.000 0.435 149 M N -0.643 118.902 119.600 -0.092 0.000 2.099 149 M HA -0.177 4.303 4.480 -0.000 0.000 0.262 149 M C 2.260 178.489 176.300 -0.118 0.000 1.067 149 M CA 1.690 56.936 55.300 -0.090 0.000 1.124 149 M CB -0.013 32.550 32.600 -0.060 0.000 1.353 149 M HN -0.002 nan 8.290 nan 0.000 0.410 150 R N -0.304 120.109 120.500 -0.144 0.000 2.075 150 R HA -0.114 4.225 4.340 -0.000 0.000 0.232 150 R C 1.867 178.034 176.300 -0.223 0.000 1.126 150 R CA 1.082 57.088 56.100 -0.155 0.000 0.963 150 R CB -0.325 29.901 30.300 -0.124 0.000 0.858 150 R HN 0.199 nan 8.270 nan 0.000 0.435 151 L N -0.061 120.941 121.223 -0.368 0.000 2.265 151 L HA -0.031 4.309 4.340 -0.000 0.000 0.215 151 L C 1.617 178.376 176.870 -0.184 0.000 1.117 151 L CA 1.579 56.208 54.840 -0.353 0.000 0.782 151 L CB -0.135 41.628 42.059 -0.494 0.000 0.914 151 L HN 0.194 nan 8.230 nan 0.000 0.441 152 M N -1.565 117.948 119.600 -0.145 0.000 2.505 152 M HA 0.237 4.717 4.480 -0.000 0.000 0.230 152 M C 1.121 177.380 176.300 -0.068 0.000 1.153 152 M CA 0.577 55.827 55.300 -0.083 0.000 0.997 152 M CB 0.127 32.688 32.600 -0.064 0.000 1.606 152 M HN 0.265 nan 8.290 nan 0.000 0.481 153 G N 0.179 108.931 108.800 -0.080 0.000 2.136 153 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.242 153 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.242 153 G C 0.020 174.886 174.900 -0.056 0.000 0.989 153 G CA 0.115 45.179 45.100 -0.060 0.000 0.682 153 G HN 0.732 nan 8.290 nan 0.000 0.522 154 A N -0.352 122.428 122.820 -0.068 0.000 2.303 154 A HA 0.747 5.067 4.320 -0.000 0.000 0.317 154 A C 0.254 177.797 177.584 -0.069 0.000 1.149 154 A CA -0.189 51.808 52.037 -0.066 0.000 0.822 154 A CB 0.843 19.799 19.000 -0.073 0.000 1.131 154 A HN 0.419 nan 8.150 nan 0.000 0.493 155 E N 1.477 121.632 120.200 -0.075 0.000 2.167 155 E HA 0.445 4.795 4.350 -0.000 0.000 0.284 155 E C -1.271 175.259 176.600 -0.118 0.000 1.016 155 E CA -0.271 56.079 56.400 -0.084 0.000 0.817 155 E CB 0.915 30.563 29.700 -0.088 0.000 1.080 155 E HN 0.386 nan 8.360 nan 0.000 0.397 156 V N 6.800 126.657 119.914 -0.094 0.000 2.398 156 V HA 0.350 4.470 4.120 -0.000 0.000 0.286 156 V C -0.001 176.027 176.094 -0.109 0.000 1.026 156 V CA -0.512 61.727 62.300 -0.101 0.000 0.868 156 V CB 1.211 33.005 31.823 -0.047 0.000 0.982 156 V HN 0.581 nan 8.190 nan 0.000 0.443 157 I N 7.288 127.754 120.570 -0.174 0.000 2.411 157 I HA 0.393 4.563 4.170 -0.000 0.000 0.284 157 I C -2.579 173.516 176.117 -0.037 0.000 1.012 157 I CA -2.003 59.216 61.300 -0.134 0.000 1.119 157 I CB 2.210 40.034 38.000 -0.294 0.000 1.261 157 I HN 0.417 nan 8.210 nan 0.000 0.448 158 P HA 0.084 nan 4.420 nan 0.000 0.276 158 P C -0.619 176.583 177.300 -0.163 0.000 1.230 158 P CA -0.308 62.717 63.100 -0.125 0.000 0.776 158 P CB 0.939 32.516 31.700 -0.205 0.000 0.888 159 V N 1.740 121.561 119.914 -0.155 0.000 2.313 159 V HA 0.303 4.423 4.120 -0.000 0.000 0.278 159 V C 0.572 176.569 176.094 -0.160 0.000 1.017 159 V CA -0.091 62.160 62.300 -0.082 0.000 0.823 159 V CB 0.331 32.171 31.823 0.029 0.000 1.010 159 V HN 0.543 nan 8.190 nan 0.000 0.443 160 H N 2.748 121.850 119.070 0.054 0.000 2.547 160 H HA 0.137 4.693 4.556 -0.000 0.000 0.266 160 H C 1.202 176.548 175.328 0.029 0.000 0.988 160 H CA 0.754 56.825 56.048 0.038 0.000 1.147 160 H CB 0.285 30.068 29.762 0.034 0.000 1.365 160 H HN 0.802 nan 8.280 nan 0.000 0.589 161 S N 0.063 115.828 115.700 0.108 0.000 2.548 161 S HA 0.431 4.900 4.470 -0.000 0.000 0.277 161 S C 1.279 175.903 174.600 0.040 0.000 1.315 161 S CA -0.053 58.188 58.200 0.068 0.000 1.050 161 S CB 2.073 65.304 63.200 0.051 0.000 0.918 161 S HN 0.598 nan 8.310 nan 0.000 0.497 162 G N 2.655 111.472 108.800 0.029 0.000 2.561 162 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.289 162 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.289 162 G C 0.879 175.786 174.900 0.011 0.000 1.169 162 G CA 0.700 45.806 45.100 0.010 0.000 0.980 162 G HN 1.983 nan 8.290 nan 0.000 0.550 163 S N 0.695 116.395 115.700 -0.001 0.000 2.575 163 S HA 0.540 5.010 4.470 -0.000 0.000 0.215 163 S C 1.508 176.115 174.600 0.011 0.000 0.966 163 S CA 1.326 59.527 58.200 0.002 0.000 0.911 163 S CB 0.160 63.352 63.200 -0.014 0.000 0.780 163 S HN 2.590 nan 8.310 nan 0.000 0.514 164 A N 0.909 123.738 122.820 0.014 0.000 2.466 164 A HA -0.070 4.250 4.320 -0.000 0.000 0.295 164 A C 0.768 178.355 177.584 0.005 0.000 1.465 164 A CA 0.975 53.016 52.037 0.008 0.000 0.744 164 A CB -2.448 16.562 19.000 0.016 0.000 1.098 164 A HN 1.292 nan 8.150 nan 0.000 0.402 165 T N -3.647 110.911 114.554 0.006 0.000 2.591 165 T HA 0.675 5.025 4.350 -0.000 0.000 0.274 165 T C 1.144 175.853 174.700 0.015 0.000 0.945 165 T CA -0.162 61.945 62.100 0.012 0.000 1.087 165 T CB 0.557 69.432 68.868 0.011 0.000 1.416 165 T HN 0.589 nan 8.240 nan 0.000 0.514 166 L N 0.945 122.182 121.223 0.022 0.000 2.051 166 L HA -0.166 4.174 4.340 -0.000 0.000 0.214 166 L C 2.978 179.852 176.870 0.007 0.000 1.076 166 L CA 1.832 56.689 54.840 0.028 0.000 0.758 166 L CB -0.428 41.668 42.059 0.061 0.000 0.890 166 L HN 0.744 nan 8.230 nan 0.000 0.433 167 K N 0.106 120.512 120.400 0.008 0.000 2.015 167 K HA -0.258 4.062 4.320 -0.000 0.000 0.216 167 K C 1.577 178.196 176.600 0.032 0.000 1.052 167 K CA 2.383 58.680 56.287 0.017 0.000 0.937 167 K CB -0.301 32.184 32.500 -0.024 0.000 0.719 167 K HN 0.517 nan 8.250 nan 0.000 0.446 168 D N -0.339 120.068 120.400 0.012 0.000 2.277 168 D HA -0.077 4.563 4.640 -0.000 0.000 0.208 168 D C 1.763 178.059 176.300 -0.006 0.000 0.962 168 D CA 0.825 54.832 54.000 0.012 0.000 0.865 168 D CB 0.064 40.868 40.800 0.007 0.000 0.939 168 D HN 0.294 nan 8.370 nan 0.000 0.510 169 A N 1.098 123.917 122.820 -0.000 0.000 1.873 169 A HA -0.158 4.162 4.320 -0.000 0.000 0.215 169 A C 2.504 180.065 177.584 -0.038 0.000 1.186 169 A CA 0.976 53.021 52.037 0.013 0.000 0.616 169 A CB -0.983 18.052 19.000 0.059 0.000 0.823 169 A HN 0.316 nan 8.150 nan 0.000 0.442 170 C N -0.186 119.080 119.300 -0.057 0.000 2.410 170 C HA -0.131 4.328 4.460 -0.000 0.000 0.281 170 C C 2.580 177.561 174.990 -0.016 0.000 1.318 170 C CA 1.223 60.179 59.018 -0.102 0.000 1.776 170 C CB -2.007 25.420 27.740 -0.521 0.000 1.942 170 C HN 0.692 nan 8.230 nan 0.000 0.508 171 N N 0.299 118.993 118.700 -0.011 0.000 2.135 171 N HA -0.136 4.603 4.740 -0.000 0.000 0.186 171 N C 1.735 177.184 175.510 -0.101 0.000 1.027 171 N CA 0.814 53.875 53.050 0.018 0.000 0.849 171 N CB -0.166 38.354 38.487 0.054 0.000 1.002 171 N HN 0.396 nan 8.380 nan 0.000 0.425 172 E N 1.077 121.151 120.200 -0.211 0.000 2.204 172 E HA -0.014 4.335 4.350 -0.000 0.000 0.194 172 E C 1.705 177.890 176.600 -0.692 0.000 0.989 172 E CA 0.674 56.819 56.400 -0.425 0.000 0.824 172 E CB -0.114 29.269 29.700 -0.529 0.000 0.756 172 E HN 0.345 nan 8.360 nan 0.000 0.477 173 A N 0.165 122.629 122.820 -0.593 0.000 1.855 173 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 173 A C 2.193 179.502 177.584 -0.459 0.000 1.191 173 A CA 1.318 53.017 52.037 -0.563 0.000 0.613 173 A CB -0.710 17.993 19.000 -0.495 0.000 0.829 173 A HN 0.296 nan 8.150 nan 0.000 0.442 174 L N -1.353 119.665 121.223 -0.342 0.000 2.093 174 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 174 L C 2.818 179.686 176.870 -0.004 0.000 1.085 174 L CA 1.322 56.096 54.840 -0.111 0.000 0.755 174 L CB -0.480 41.571 42.059 -0.013 0.000 0.904 174 L HN 0.352 nan 8.230 nan 0.000 0.435 175 R N 0.032 120.495 120.500 -0.061 0.000 2.080 175 R HA -0.213 4.127 4.340 -0.000 0.000 0.236 175 R C 2.181 178.487 176.300 0.009 0.000 1.137 175 R CA 1.979 58.062 56.100 -0.028 0.000 0.943 175 R CB -0.336 29.924 30.300 -0.067 0.000 0.846 175 R HN 0.339 nan 8.270 nan 0.000 0.431 176 D N -0.385 120.002 120.400 -0.023 0.000 2.084 176 D HA -0.216 4.424 4.640 -0.000 0.000 0.194 176 D C 1.644 178.060 176.300 0.193 0.000 0.990 176 D CA 0.988 55.035 54.000 0.078 0.000 0.826 176 D CB -0.267 40.587 40.800 0.091 0.000 0.971 176 D HN 0.214 nan 8.370 nan 0.000 0.453 177 W N 1.931 123.210 121.300 -0.034 0.000 2.350 177 W HA -0.177 4.483 4.660 -0.000 0.000 0.289 177 W C 2.743 179.371 176.519 0.182 0.000 1.215 177 W CA 2.477 59.853 57.345 0.051 0.000 1.236 177 W CB -0.771 28.663 29.460 -0.044 0.000 1.130 177 W HN 0.140 nan 8.180 nan 0.000 0.541 178 S N -1.315 114.472 115.700 0.146 0.000 2.382 178 S HA -0.064 4.406 4.470 -0.000 0.000 0.228 178 S C 1.929 176.662 174.600 0.222 0.000 1.027 178 S CA 1.347 59.600 58.200 0.088 0.000 0.991 178 S CB -1.046 62.174 63.200 0.035 0.000 0.823 178 S HN 0.241 nan 8.310 nan 0.000 0.469 179 G N 0.312 109.192 108.800 0.134 0.000 3.337 179 G HA2 0.376 4.336 3.960 -0.000 0.000 0.246 179 G HA3 0.376 4.336 3.960 -0.000 0.000 0.246 179 G C 0.795 175.681 174.900 -0.024 0.000 1.131 179 G CA 0.315 45.450 45.100 0.059 0.000 0.773 179 G HN 0.765 nan 8.290 nan 0.000 0.544 180 S N -1.048 114.652 115.700 0.001 0.000 2.820 180 S HA 0.039 4.509 4.470 -0.000 0.000 0.265 180 S C 1.593 176.181 174.600 -0.020 0.000 1.043 180 S CA 0.004 58.193 58.200 -0.019 0.000 1.245 180 S CB -0.775 62.503 63.200 0.130 0.000 1.187 180 S HN 0.436 nan 8.310 nan 0.000 0.673 181 Y N 1.689 121.977 120.300 -0.019 0.000 2.365 181 Y HA 0.113 4.663 4.550 -0.001 0.000 0.287 181 Y C 1.811 177.756 175.900 0.074 0.000 1.162 181 Y CA 1.277 59.333 58.100 -0.074 0.000 1.260 181 Y CB -0.714 37.345 38.460 -0.669 0.000 0.976 181 Y HN 0.324 nan 8.280 nan 0.000 0.548 182 E N 0.350 120.280 120.200 -0.450 0.000 2.204 182 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 182 E C 1.633 178.220 176.600 -0.022 0.000 0.989 182 E CA 1.751 58.016 56.400 -0.226 0.000 0.824 182 E CB 0.072 29.554 29.700 -0.363 0.000 0.756 182 E HN 0.756 nan 8.360 nan 0.000 0.477 183 T N -3.484 111.079 114.554 0.016 0.000 2.958 183 T HA 0.451 4.800 4.350 -0.000 0.000 0.256 183 T C 0.280 175.069 174.700 0.149 0.000 0.983 183 T CA -0.066 62.075 62.100 0.070 0.000 0.924 183 T CB 0.881 69.770 68.868 0.035 0.000 1.136 183 T HN 0.074 nan 8.240 nan 0.000 0.506 184 A N 1.391 124.349 122.820 0.231 0.000 2.340 184 A HA 0.669 4.989 4.320 -0.000 0.000 0.331 184 A C -0.970 176.914 177.584 0.501 0.000 1.140 184 A CA -0.777 51.449 52.037 0.314 0.000 0.801 184 A CB 0.832 20.009 19.000 0.296 0.000 1.234 184 A HN 0.553 nan 8.150 nan 0.000 0.469 185 H N 1.758 120.985 119.070 0.260 0.000 2.481 185 H HA 0.348 4.904 4.556 -0.001 0.000 0.333 185 H C -1.834 173.469 175.328 -0.041 0.000 1.066 185 H CA -0.366 55.801 56.048 0.198 0.000 1.209 185 H CB 1.063 30.916 29.762 0.151 0.000 1.445 185 H HN 0.663 nan 8.280 nan 0.000 0.488 186 Y N 6.348 125.892 120.300 -1.262 0.000 2.504 186 Y HA 0.156 4.706 4.550 -0.000 0.000 0.351 186 Y C -0.295 175.025 175.900 -0.966 0.000 0.988 186 Y CA -0.781 56.611 58.100 -1.179 0.000 1.239 186 Y CB 0.229 37.624 38.460 -1.775 0.000 1.128 186 Y HN 0.641 nan 8.280 nan 0.000 0.525 187 M N 8.517 127.722 119.600 -0.659 0.000 2.775 187 M HA 0.186 4.666 4.480 -0.000 0.000 0.313 187 M C -0.892 175.039 176.300 -0.616 0.000 1.429 187 M CA -0.279 54.777 55.300 -0.406 0.000 1.494 187 M CB -0.221 32.374 32.600 -0.007 0.000 1.274 187 M HN 0.707 nan 8.290 nan 0.000 0.491 188 L N 3.170 123.708 121.223 -1.143 0.000 2.499 188 L HA 0.156 4.496 4.340 -0.000 0.000 0.273 188 L C 1.288 177.722 176.870 -0.727 0.000 1.195 188 L CA 0.200 54.357 54.840 -1.138 0.000 0.882 188 L CB 0.931 42.118 42.059 -1.453 0.000 1.133 188 L HN 0.778 nan 8.230 nan 0.000 0.483 189 G N 2.335 110.565 108.800 -0.950 0.000 3.026 189 G HA2 0.067 4.026 3.960 -0.000 0.000 0.208 189 G HA3 0.067 4.026 3.960 -0.000 0.000 0.208 189 G C 0.351 174.894 174.900 -0.595 0.000 1.169 189 G CA 0.527 44.851 45.100 -1.294 0.000 0.788 189 G HN 0.587 nan 8.290 nan 0.000 0.533 190 T N -2.008 112.287 114.554 -0.432 0.000 2.762 190 T HA 0.512 4.861 4.350 -0.000 0.000 0.301 190 T C -0.600 173.991 174.700 -0.183 0.000 1.299 190 T CA 0.229 62.158 62.100 -0.286 0.000 1.005 190 T CB 1.136 69.763 68.868 -0.401 0.000 1.377 190 T HN 0.216 nan 8.240 nan 0.000 0.504 191 A N 1.192 123.955 122.820 -0.096 0.000 3.033 191 A HA 0.719 5.038 4.320 -0.000 0.000 0.250 191 A C 0.559 178.130 177.584 -0.021 0.000 1.633 191 A CA 0.464 52.475 52.037 -0.043 0.000 1.290 191 A CB -1.499 17.491 19.000 -0.016 0.000 1.048 191 A HN 1.138 nan 8.150 nan 0.000 0.648 192 A N -0.888 121.912 122.820 -0.034 0.000 2.525 192 A HA 0.975 5.294 4.320 -0.000 0.000 0.291 192 A C 0.495 178.099 177.584 0.034 0.000 1.268 192 A CA -0.095 51.981 52.037 0.064 0.000 0.712 192 A CB 0.230 19.335 19.000 0.174 0.000 1.320 192 A HN 2.277 nan 8.150 nan 0.000 0.456 193 G N -1.395 107.444 108.800 0.065 0.000 2.627 193 G HA2 0.082 4.042 3.960 -0.000 0.000 0.214 193 G HA3 0.082 4.042 3.960 -0.000 0.000 0.214 193 G C -3.122 171.718 174.900 -0.099 0.000 1.331 193 G CA -0.220 44.711 45.100 -0.281 0.000 0.891 193 G HN 0.992 nan 8.290 nan 0.000 0.539 194 P HA 0.189 nan 4.420 nan 0.000 0.277 194 P C -0.123 177.251 177.300 0.122 0.000 1.240 194 P CA -0.262 62.860 63.100 0.037 0.000 0.798 194 P CB 0.670 32.390 31.700 0.033 0.000 0.979 195 H N 4.252 123.296 119.070 -0.043 0.000 2.871 195 H HA 0.028 4.584 4.556 -0.001 0.000 0.355 195 H C -1.402 173.860 175.328 -0.109 0.000 1.092 195 H CA -0.920 55.074 56.048 -0.089 0.000 1.420 195 H CB 0.799 30.469 29.762 -0.152 0.000 1.400 195 H HN 0.261 nan 8.280 nan 0.000 0.604 196 P HA -0.037 nan 4.420 nan 0.000 0.257 196 P C 0.465 177.395 177.300 -0.617 0.000 1.325 196 P CA 0.285 62.762 63.100 -1.039 0.000 0.850 196 P CB -0.180 30.902 31.700 -1.031 0.000 1.324 197 Y N 1.516 121.640 120.300 -0.293 0.000 2.165 197 Y HA -0.103 4.446 4.550 -0.000 0.000 0.286 197 Y C -0.216 175.563 175.900 -0.201 0.000 1.155 197 Y CA 1.964 59.910 58.100 -0.258 0.000 1.164 197 Y CB -2.456 35.868 38.460 -0.227 0.000 0.978 197 Y HN 0.185 nan 8.280 nan 0.000 0.513 198 P HA -0.103 nan 4.420 nan 0.000 0.218 198 P C 1.417 178.727 177.300 0.018 0.000 1.149 198 P CA 2.082 65.212 63.100 0.049 0.000 0.817 198 P CB -0.003 31.786 31.700 0.148 0.000 0.785 199 T N -1.114 113.448 114.554 0.014 0.000 2.896 199 T HA 0.027 4.376 4.350 -0.000 0.000 0.263 199 T C 1.745 176.231 174.700 -0.357 0.000 1.050 199 T CA 0.769 62.843 62.100 -0.042 0.000 1.140 199 T CB -0.644 68.221 68.868 -0.006 0.000 0.877 199 T HN 0.042 nan 8.240 nan 0.000 0.457 200 I N 0.919 121.093 120.570 -0.660 0.000 2.163 200 I HA -0.138 4.031 4.170 -0.000 0.000 0.240 200 I C 2.439 178.221 176.117 -0.558 0.000 1.081 200 I CA 0.950 61.623 61.300 -1.045 0.000 1.353 200 I CB -0.364 37.029 38.000 -1.012 0.000 1.054 200 I HN 0.062 nan 8.210 nan 0.000 0.407 201 V N 0.899 120.672 119.914 -0.235 0.000 2.392 201 V HA -0.306 3.814 4.120 -0.000 0.000 0.249 201 V C 2.595 178.718 176.094 0.048 0.000 1.059 201 V CA 1.953 64.238 62.300 -0.024 0.000 1.051 201 V CB -0.905 30.916 31.823 -0.003 0.000 0.658 201 V HN 0.423 nan 8.190 nan 0.000 0.455 202 R N 0.089 120.589 120.500 0.001 0.000 2.070 202 R HA -0.222 4.118 4.340 -0.000 0.000 0.232 202 R C 2.391 178.770 176.300 0.132 0.000 1.138 202 R CA 1.979 58.114 56.100 0.059 0.000 0.936 202 R CB -0.287 30.036 30.300 0.038 0.000 0.839 202 R HN 0.389 nan 8.270 nan 0.000 0.429 203 E N 0.185 120.450 120.200 0.108 0.000 2.130 203 E HA -0.159 4.190 4.350 -0.000 0.000 0.196 203 E C 1.446 178.337 176.600 0.484 0.000 0.998 203 E CA 1.393 57.939 56.400 0.244 0.000 0.806 203 E CB -0.224 29.643 29.700 0.278 0.000 0.738 203 E HN 0.469 nan 8.360 nan 0.000 0.459 204 F N -1.147 118.971 119.950 0.281 0.000 2.797 204 F HA 0.039 4.565 4.527 -0.000 0.000 0.302 204 F C 1.688 177.672 175.800 0.307 0.000 1.130 204 F CA -0.245 57.981 58.000 0.377 0.000 1.387 204 F CB 0.524 39.699 39.000 0.292 0.000 1.107 204 F HN -0.001 nan 8.300 nan 0.000 0.577 205 Q N -0.220 119.808 119.800 0.381 0.000 2.164 205 Q HA 0.150 4.490 4.340 -0.000 0.000 0.226 205 Q C 1.713 177.827 176.000 0.190 0.000 0.813 205 Q CA -0.012 55.945 55.803 0.257 0.000 0.978 205 Q CB 0.029 28.897 28.738 0.216 0.000 1.149 205 Q HN 0.105 nan 8.270 nan 0.000 0.489 206 R N -0.498 120.124 120.500 0.203 0.000 2.200 206 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 206 R C 1.325 177.684 176.300 0.099 0.000 1.127 206 R CA 1.323 57.512 56.100 0.148 0.000 0.989 206 R CB 0.028 30.429 30.300 0.168 0.000 0.869 206 R HN 0.270 nan 8.270 nan 0.000 0.459 207 M N 0.076 119.732 119.600 0.092 0.000 2.073 207 M HA -0.244 4.236 4.480 -0.000 0.000 0.258 207 M C 1.962 178.287 176.300 0.042 0.000 1.070 207 M CA 1.871 57.193 55.300 0.037 0.000 1.103 207 M CB -0.423 32.183 32.600 0.011 0.000 1.321 207 M HN 0.112 nan 8.290 nan 0.000 0.405 208 I N -0.418 120.194 120.570 0.071 0.000 2.074 208 I HA -0.349 3.821 4.170 -0.000 0.000 0.238 208 I C 2.513 178.687 176.117 0.094 0.000 1.037 208 I CA 1.874 63.223 61.300 0.081 0.000 1.301 208 I CB -1.422 36.633 38.000 0.092 0.000 1.016 208 I HN 0.485 nan 8.210 nan 0.000 0.400 209 G N -0.352 108.511 108.800 0.105 0.000 2.408 209 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.217 209 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.217 209 G C 1.551 176.402 174.900 -0.082 0.000 1.150 209 G CA 0.647 45.815 45.100 0.114 0.000 0.776 209 G HN 0.418 nan 8.290 nan 0.000 0.542 210 E N -0.032 120.120 120.200 -0.079 0.000 2.077 210 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 210 E C 2.372 178.931 176.600 -0.069 0.000 0.989 210 E CA 0.991 57.324 56.400 -0.111 0.000 0.800 210 E CB -0.016 29.654 29.700 -0.050 0.000 0.746 210 E HN 0.557 nan 8.360 nan 0.000 0.452 211 E N -0.691 119.499 120.200 -0.018 0.000 2.072 211 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 211 E C 1.993 178.607 176.600 0.023 0.000 0.982 211 E CA 1.396 57.796 56.400 0.001 0.000 0.803 211 E CB 0.168 29.876 29.700 0.014 0.000 0.755 211 E HN 0.165 nan 8.360 nan 0.000 0.453 212 T N 0.997 115.592 114.554 0.067 0.000 2.708 212 T HA -0.198 4.152 4.350 -0.000 0.000 0.266 212 T C 1.775 176.570 174.700 0.160 0.000 1.037 212 T CA 1.359 63.538 62.100 0.131 0.000 1.146 212 T CB -0.138 68.880 68.868 0.249 0.000 0.865 212 T HN 0.100 nan 8.240 nan 0.000 0.435 213 K N 1.022 121.497 120.400 0.124 0.000 2.009 213 K HA -0.106 4.213 4.320 -0.000 0.000 0.210 213 K C 2.544 179.166 176.600 0.035 0.000 1.049 213 K CA 1.432 57.772 56.287 0.089 0.000 0.929 213 K CB -0.371 31.970 32.500 -0.266 0.000 0.714 213 K HN 0.288 nan 8.250 nan 0.000 0.440 214 A N 0.805 123.619 122.820 -0.011 0.000 1.933 214 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 214 A C 2.043 179.622 177.584 -0.009 0.000 1.175 214 A CA 1.569 53.599 52.037 -0.012 0.000 0.628 214 A CB -0.512 18.476 19.000 -0.019 0.000 0.814 214 A HN 0.485 nan 8.150 nan 0.000 0.444 215 Q N -1.309 118.486 119.800 -0.009 0.000 2.046 215 Q HA -0.121 4.219 4.340 -0.000 0.000 0.200 215 Q C 1.979 177.929 176.000 -0.083 0.000 0.975 215 Q CA 1.563 57.348 55.803 -0.030 0.000 0.836 215 Q CB -0.226 28.500 28.738 -0.019 0.000 0.896 215 Q HN 0.652 nan 8.270 nan 0.000 0.428 216 I N -0.134 120.379 120.570 -0.096 0.000 2.439 216 I HA -0.193 3.976 4.170 -0.000 0.000 0.251 216 I C 1.534 177.597 176.117 -0.090 0.000 1.139 216 I CA 0.826 62.019 61.300 -0.179 0.000 1.438 216 I CB 0.020 37.930 38.000 -0.151 0.000 1.085 216 I HN 0.187 nan 8.210 nan 0.000 0.427 217 L N 0.196 121.403 121.223 -0.026 0.000 2.201 217 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 217 L C 1.969 178.831 176.870 -0.012 0.000 1.105 217 L CA 1.816 56.652 54.840 -0.006 0.000 0.775 217 L CB -1.107 40.957 42.059 0.009 0.000 0.913 217 L HN 0.376 nan 8.230 nan 0.000 0.440 218 D N -1.058 119.330 120.400 -0.021 0.000 2.144 218 D HA -0.157 4.483 4.640 -0.000 0.000 0.207 218 D C 2.200 178.496 176.300 -0.006 0.000 0.970 218 D CA 1.052 55.045 54.000 -0.010 0.000 0.853 218 D CB 0.200 40.995 40.800 -0.008 0.000 1.007 218 D HN 0.046 nan 8.370 nan 0.000 0.469 219 K N -0.785 119.602 120.400 -0.022 0.000 2.155 219 K HA -0.044 4.276 4.320 -0.000 0.000 0.203 219 K C 1.367 177.984 176.600 0.027 0.000 1.052 219 K CA 1.033 57.326 56.287 0.010 0.000 0.948 219 K CB 0.212 32.705 32.500 -0.011 0.000 0.728 219 K HN -0.006 nan 8.250 nan 0.000 0.448 220 E N -1.937 118.254 120.200 -0.015 0.000 2.541 220 E HA 0.145 4.495 4.350 -0.000 0.000 0.219 220 E C 0.268 176.874 176.600 0.009 0.000 0.922 220 E CA 0.554 56.962 56.400 0.013 0.000 1.095 220 E CB 1.329 31.029 29.700 -0.001 0.000 1.112 220 E HN 0.284 nan 8.360 nan 0.000 0.516 221 G N 1.370 110.170 108.800 0.000 0.000 2.203 221 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.263 221 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.263 221 G C 0.234 175.139 174.900 0.010 0.000 1.012 221 G CA 0.911 46.015 45.100 0.007 0.000 0.749 221 G HN 0.179 nan 8.290 nan 0.000 0.512 222 R N -1.497 119.007 120.500 0.006 0.000 2.680 222 R HA 0.552 4.891 4.340 -0.000 0.000 0.269 222 R C -0.060 176.248 176.300 0.014 0.000 1.026 222 R CA -1.007 55.100 56.100 0.012 0.000 0.889 222 R CB 1.082 31.387 30.300 0.009 0.000 1.241 222 R HN 0.128 nan 8.270 nan 0.000 0.463 223 L N 3.488 124.730 121.223 0.033 0.000 2.439 223 L HA 0.432 4.772 4.340 -0.000 0.000 0.261 223 L C -1.740 175.113 176.870 -0.028 0.000 1.153 223 L CA -1.734 53.137 54.840 0.051 0.000 0.808 223 L CB 0.646 42.771 42.059 0.109 0.000 1.126 223 L HN 0.397 nan 8.230 nan 0.000 0.460 224 P HA 0.040 nan 4.420 nan 0.000 0.274 224 P C -0.585 176.639 177.300 -0.126 0.000 1.246 224 P CA -0.314 62.708 63.100 -0.129 0.000 0.795 224 P CB 0.978 32.556 31.700 -0.204 0.000 1.006 225 D N -0.539 119.809 120.400 -0.087 0.000 2.249 225 D HA 0.161 4.801 4.640 -0.000 0.000 0.205 225 D C 0.541 176.777 176.300 -0.107 0.000 0.962 225 D CA 1.109 55.064 54.000 -0.076 0.000 0.860 225 D CB 0.333 41.107 40.800 -0.044 0.000 0.955 225 D HN 0.482 nan 8.370 nan 0.000 0.505 226 A N 0.157 122.902 122.820 -0.125 0.000 2.582 226 A HA 0.469 4.788 4.320 -0.000 0.000 0.297 226 A C -1.054 176.451 177.584 -0.133 0.000 1.059 226 A CA -0.771 51.184 52.037 -0.138 0.000 0.705 226 A CB 1.341 20.293 19.000 -0.079 0.000 1.279 226 A HN -0.048 nan 8.150 nan 0.000 0.404 227 V N -0.100 119.726 119.914 -0.147 0.000 2.459 227 V HA 0.922 5.042 4.120 -0.000 0.000 0.295 227 V C -0.655 175.492 176.094 0.089 0.000 1.029 227 V CA -0.658 61.614 62.300 -0.048 0.000 0.874 227 V CB 0.892 32.668 31.823 -0.078 0.000 0.985 227 V HN 0.670 nan 8.190 nan 0.000 0.438 228 I N 4.003 124.641 120.570 0.112 0.000 2.569 228 I HA 0.958 5.128 4.170 -0.000 0.000 0.296 228 I C 0.214 176.394 176.117 0.104 0.000 1.028 228 I CA -0.536 60.844 61.300 0.132 0.000 1.082 228 I CB 2.059 40.132 38.000 0.120 0.000 1.264 228 I HN 1.093 nan 8.210 nan 0.000 0.429 229 A N 3.379 126.240 122.820 0.069 0.000 2.566 229 A HA 0.665 4.985 4.320 -0.000 0.000 0.297 229 A C -0.452 177.097 177.584 -0.058 0.000 1.059 229 A CA -0.791 51.225 52.037 -0.035 0.000 0.691 229 A CB 0.768 19.670 19.000 -0.163 0.000 1.282 229 A HN 0.979 nan 8.150 nan 0.000 0.401 230 C N 0.455 119.720 119.300 -0.059 0.000 2.656 230 C HA 0.737 5.197 4.460 -0.000 0.000 0.391 230 C C 0.240 175.155 174.990 -0.124 0.000 1.300 230 C CA -0.493 58.490 59.018 -0.059 0.000 2.302 230 C CB -0.145 27.573 27.740 -0.036 0.000 2.655 230 C HN 0.778 nan 8.230 nan 0.000 0.656 231 V N 3.289 123.135 119.914 -0.113 0.000 2.398 231 V HA 0.536 4.656 4.120 -0.000 0.000 0.282 231 V C 0.870 176.910 176.094 -0.089 0.000 1.014 231 V CA 0.659 62.875 62.300 -0.140 0.000 0.838 231 V CB 0.663 32.391 31.823 -0.158 0.000 1.018 231 V HN 1.272 nan 8.190 nan 0.000 0.432 232 G N 3.190 111.953 108.800 -0.061 0.000 2.564 232 G HA2 0.259 4.219 3.960 -0.000 0.000 0.212 232 G HA3 0.259 4.219 3.960 -0.000 0.000 0.212 232 G C 1.136 176.100 174.900 0.107 0.000 1.199 232 G CA 0.956 46.056 45.100 0.001 0.000 0.832 232 G HN 0.838 nan 8.290 nan 0.000 0.565 233 G N -1.636 107.187 108.800 0.039 0.000 2.945 233 G HA2 0.419 4.378 3.960 -0.000 0.000 0.225 233 G HA3 0.419 4.378 3.960 -0.000 0.000 0.225 233 G C 0.963 175.889 174.900 0.042 0.000 1.046 233 G CA 0.794 45.926 45.100 0.054 0.000 0.842 233 G HN 1.579 nan 8.290 nan 0.000 0.543 234 G N 0.444 109.241 108.800 -0.005 0.000 2.184 234 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.206 234 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.206 234 G C 1.522 176.498 174.900 0.126 0.000 0.995 234 G CA 1.088 46.224 45.100 0.060 0.000 0.651 234 G HN 1.261 nan 8.290 nan 0.000 0.511 235 S N 1.062 116.787 115.700 0.042 0.000 2.371 235 S HA -0.121 4.349 4.470 -0.000 0.000 0.224 235 S C 2.141 176.764 174.600 0.037 0.000 1.029 235 S CA 1.613 59.855 58.200 0.070 0.000 0.978 235 S CB -0.549 62.717 63.200 0.109 0.000 0.833 235 S HN 0.961 nan 8.310 nan 0.000 0.466 236 N N 2.720 121.347 118.700 -0.121 0.000 2.216 236 N HA -0.049 4.691 4.740 -0.000 0.000 0.183 236 N C 1.957 177.307 175.510 -0.266 0.000 1.017 236 N CA 1.220 54.055 53.050 -0.359 0.000 0.861 236 N CB -0.542 37.342 38.487 -1.004 0.000 0.986 236 N HN 0.527 nan 8.380 nan 0.000 0.428 237 A N 1.694 124.332 122.820 -0.302 0.000 1.845 237 A HA -0.062 4.257 4.320 -0.000 0.000 0.215 237 A C 2.279 179.477 177.584 -0.643 0.000 1.195 237 A CA 1.080 52.779 52.037 -0.563 0.000 0.616 237 A CB -0.831 17.816 19.000 -0.589 0.000 0.832 237 A HN 0.287 nan 8.150 nan 0.000 0.443 238 I N 0.310 120.778 120.570 -0.170 0.000 2.264 238 I HA -0.154 4.016 4.170 -0.000 0.000 0.248 238 I C 2.320 178.433 176.117 -0.006 0.000 1.111 238 I CA 1.503 62.759 61.300 -0.073 0.000 1.382 238 I CB -0.505 37.451 38.000 -0.074 0.000 1.060 238 I HN 0.265 nan 8.210 nan 0.000 0.418 239 G N -0.282 108.516 108.800 -0.004 0.000 2.432 239 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.219 239 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.219 239 G C 1.575 176.530 174.900 0.091 0.000 1.135 239 G CA 1.011 46.152 45.100 0.068 0.000 0.767 239 G HN 0.340 nan 8.290 nan 0.000 0.550 240 M N 0.077 119.702 119.600 0.042 0.000 2.123 240 M HA 0.239 4.718 4.480 -0.000 0.000 0.263 240 M C 2.037 178.598 176.300 0.435 0.000 1.069 240 M CA 0.651 56.057 55.300 0.176 0.000 1.133 240 M CB -0.676 31.968 32.600 0.074 0.000 1.356 240 M HN 0.124 nan 8.290 nan 0.000 0.415 241 F N 0.627 120.702 119.950 0.208 0.000 2.102 241 F HA -0.003 4.524 4.527 -0.000 0.000 0.298 241 F C 2.552 178.484 175.800 0.220 0.000 1.105 241 F CA 0.836 58.970 58.000 0.224 0.000 1.239 241 F CB -2.084 37.015 39.000 0.164 0.000 0.991 241 F HN 0.269 nan 8.300 nan 0.000 0.474 242 A N 0.406 123.431 122.820 0.343 0.000 1.900 242 A HA -0.378 3.942 4.320 -0.000 0.000 0.225 242 A C 1.993 179.654 177.584 0.127 0.000 1.414 242 A CA 2.717 54.877 52.037 0.204 0.000 0.702 242 A CB -1.479 17.610 19.000 0.148 0.000 0.845 242 A HN 0.360 nan 8.150 nan 0.000 0.478 243 D N -2.421 117.992 120.400 0.021 0.000 2.350 243 D HA 0.005 4.644 4.640 -0.000 0.000 0.216 243 D C 0.952 177.109 176.300 -0.239 0.000 0.968 243 D CA 0.680 54.583 54.000 -0.163 0.000 0.894 243 D CB -0.151 40.448 40.800 -0.336 0.000 0.909 243 D HN 0.453 nan 8.370 nan 0.000 0.520 244 F N -0.700 119.303 119.950 0.088 0.000 2.678 244 F HA 0.325 4.852 4.527 -0.000 0.000 0.305 244 F C 1.722 177.543 175.800 0.035 0.000 1.090 244 F CA -0.273 57.760 58.000 0.055 0.000 1.272 244 F CB -0.019 39.012 39.000 0.051 0.000 1.060 244 F HN -0.049 nan 8.300 nan 0.000 0.576 245 I N 0.252 120.947 120.570 0.207 0.000 2.208 245 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 245 I C 1.553 177.734 176.117 0.106 0.000 1.097 245 I CA 1.433 62.816 61.300 0.138 0.000 1.363 245 I CB -0.287 37.802 38.000 0.148 0.000 1.051 245 I HN 0.067 nan 8.210 nan 0.000 0.413 246 N N 0.209 118.969 118.700 0.100 0.000 2.467 246 N HA -0.047 4.693 4.740 -0.000 0.000 0.184 246 N C -0.292 175.264 175.510 0.077 0.000 1.106 246 N CA 0.588 53.685 53.050 0.078 0.000 0.892 246 N CB -0.035 38.490 38.487 0.065 0.000 0.969 246 N HN 0.192 nan 8.380 nan 0.000 0.454 247 D N -0.227 120.237 120.400 0.108 0.000 2.494 247 D HA 0.030 4.670 4.640 -0.000 0.000 0.217 247 D C 0.998 177.344 176.300 0.077 0.000 1.153 247 D CA 0.125 54.193 54.000 0.114 0.000 0.954 247 D CB 0.675 41.605 40.800 0.216 0.000 1.034 247 D HN 0.278 nan 8.370 nan 0.000 0.518 248 T N -1.911 112.671 114.554 0.046 0.000 2.977 248 T HA -0.185 4.164 4.350 -0.000 0.000 0.271 248 T C 1.780 176.481 174.700 0.002 0.000 1.105 248 T CA 1.056 63.168 62.100 0.019 0.000 1.116 248 T CB -0.015 68.863 68.868 0.016 0.000 0.878 248 T HN 0.216 nan 8.240 nan 0.000 0.509 249 S N 0.193 115.898 115.700 0.009 0.000 2.527 249 S HA 0.215 4.685 4.470 -0.000 0.000 0.222 249 S C 0.554 175.134 174.600 -0.034 0.000 0.985 249 S CA -0.496 57.699 58.200 -0.008 0.000 0.921 249 S CB -0.370 62.832 63.200 0.003 0.000 0.772 249 S HN 0.364 nan 8.310 nan 0.000 0.529 250 V N 2.368 122.258 119.914 -0.040 0.000 2.383 250 V HA 0.643 4.762 4.120 -0.000 0.000 0.275 250 V C 0.964 176.971 176.094 -0.146 0.000 1.036 250 V CA -0.507 61.724 62.300 -0.115 0.000 0.889 250 V CB 0.725 32.447 31.823 -0.169 0.000 0.985 250 V HN 0.431 nan 8.190 nan 0.000 0.459 251 G N 5.037 113.738 108.800 -0.164 0.000 2.432 251 G HA2 0.544 4.503 3.960 -0.000 0.000 0.257 251 G HA3 0.544 4.503 3.960 -0.000 0.000 0.257 251 G C -0.640 174.090 174.900 -0.283 0.000 1.238 251 G CA -0.496 44.492 45.100 -0.187 0.000 0.838 251 G HN 0.638 nan 8.290 nan 0.000 0.547 252 L N 2.717 123.692 121.223 -0.412 0.000 2.294 252 L HA 0.470 4.810 4.340 -0.000 0.000 0.283 252 L C -0.347 176.132 176.870 -0.651 0.000 1.015 252 L CA -0.461 53.902 54.840 -0.796 0.000 0.831 252 L CB 1.464 42.759 42.059 -1.273 0.000 1.217 252 L HN 0.313 nan 8.230 nan 0.000 0.420 253 I N 2.687 123.058 120.570 -0.331 0.000 2.410 253 I HA 0.435 4.605 4.170 -0.000 0.000 0.286 253 I C 0.517 176.624 176.117 -0.017 0.000 1.009 253 I CA -0.394 60.773 61.300 -0.221 0.000 1.111 253 I CB 1.924 39.852 38.000 -0.120 0.000 1.262 253 I HN 0.609 nan 8.210 nan 0.000 0.443 254 G N 5.581 114.224 108.800 -0.262 0.000 2.348 254 G HA2 0.595 4.555 3.960 -0.000 0.000 0.312 254 G HA3 0.595 4.555 3.960 -0.000 0.000 0.312 254 G C -0.778 174.088 174.900 -0.056 0.000 1.126 254 G CA -0.329 44.726 45.100 -0.075 0.000 0.865 254 G HN 0.330 nan 8.290 nan 0.000 0.474 255 V N 2.433 122.339 119.914 -0.015 0.000 2.409 255 V HA 0.384 4.504 4.120 -0.000 0.000 0.291 255 V C -0.040 176.061 176.094 0.012 0.000 1.020 255 V CA -0.740 61.554 62.300 -0.011 0.000 0.848 255 V CB 1.513 33.344 31.823 0.012 0.000 0.990 255 V HN 0.801 nan 8.190 nan 0.000 0.430 256 E N 5.900 126.119 120.200 0.032 0.000 2.202 256 E HA 0.435 4.784 4.350 -0.000 0.000 0.272 256 E C -2.530 174.070 176.600 0.000 0.000 0.951 256 E CA -2.097 54.307 56.400 0.006 0.000 0.813 256 E CB 2.284 32.014 29.700 0.050 0.000 1.151 256 E HN 0.444 nan 8.360 nan 0.000 0.398 257 P HA 0.010 nan 4.420 nan 0.000 0.271 257 P C 0.001 177.348 177.300 0.078 0.000 1.216 257 P CA 0.116 63.156 63.100 -0.100 0.000 0.771 257 P CB 1.067 32.595 31.700 -0.287 0.000 0.864 258 G N 1.716 110.603 108.800 0.145 0.000 3.020 258 G HA2 0.319 4.278 3.960 -0.000 0.000 0.217 258 G HA3 0.319 4.278 3.960 -0.000 0.000 0.217 258 G C 0.910 175.901 174.900 0.151 0.000 1.144 258 G CA 0.540 45.709 45.100 0.115 0.000 0.760 258 G HN 0.824 nan 8.290 nan 0.000 0.548 259 G N 0.824 109.698 108.800 0.123 0.000 2.622 259 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.307 259 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.307 259 G C 0.887 175.868 174.900 0.133 0.000 1.226 259 G CA 0.571 45.734 45.100 0.105 0.000 0.997 259 G HN 0.366 nan 8.290 nan 0.000 0.551 260 H N 2.420 121.680 119.070 0.316 0.000 2.551 260 H HA 0.390 4.946 4.556 -0.000 0.000 0.266 260 H C 1.510 176.895 175.328 0.096 0.000 0.977 260 H CA 1.598 57.742 56.048 0.159 0.000 1.163 260 H CB -0.081 29.718 29.762 0.063 0.000 1.381 260 H HN 1.748 nan 8.280 nan 0.000 0.581 261 G N 0.075 108.987 108.800 0.187 0.000 2.397 261 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.453 261 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.453 261 G C 0.394 175.324 174.900 0.049 0.000 1.579 261 G CA -0.583 44.571 45.100 0.091 0.000 0.906 261 G HN -0.022 nan 8.290 nan 0.000 0.675 262 I N 1.211 121.724 120.570 -0.094 0.000 2.208 262 I HA -0.140 4.030 4.170 -0.000 0.000 0.245 262 I C 2.559 178.604 176.117 -0.120 0.000 1.097 262 I CA 1.910 63.034 61.300 -0.294 0.000 1.363 262 I CB -0.939 36.684 38.000 -0.628 0.000 1.051 262 I HN 0.757 nan 8.210 nan 0.000 0.413 263 E N 0.566 120.723 120.200 -0.072 0.000 2.160 263 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 263 E C 2.082 178.698 176.600 0.026 0.000 0.991 263 E CA 1.964 58.350 56.400 -0.023 0.000 0.810 263 E CB -0.553 29.138 29.700 -0.014 0.000 0.742 263 E HN 0.629 nan 8.360 nan 0.000 0.466 264 T N -3.063 111.525 114.554 0.057 0.000 3.035 264 T HA 0.067 4.417 4.350 -0.000 0.000 0.268 264 T C 1.771 176.528 174.700 0.094 0.000 1.109 264 T CA 0.701 62.844 62.100 0.072 0.000 1.119 264 T CB -0.211 68.717 68.868 0.100 0.000 0.900 264 T HN 0.334 nan 8.240 nan 0.000 0.503 265 G N 0.814 109.713 108.800 0.164 0.000 2.148 265 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.254 265 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.254 265 G C -0.029 174.941 174.900 0.116 0.000 0.981 265 G CA 0.227 45.440 45.100 0.188 0.000 0.670 265 G HN 0.629 nan 8.290 nan 0.000 0.528 266 E N 0.585 120.896 120.200 0.185 0.000 2.490 266 E HA 0.538 4.888 4.350 -0.000 0.000 0.232 266 E C 0.346 177.122 176.600 0.294 0.000 1.091 266 E CA -0.411 56.080 56.400 0.151 0.000 1.050 266 E CB -0.085 29.704 29.700 0.149 0.000 1.342 266 E HN 0.886 nan 8.360 nan 0.000 0.454 267 H N -1.978 117.179 119.070 0.145 0.000 2.959 267 H HA 0.769 5.325 4.556 -0.000 0.000 0.296 267 H C 0.212 175.568 175.328 0.045 0.000 1.421 267 H CA -1.377 54.728 56.048 0.094 0.000 1.206 267 H CB 1.166 30.956 29.762 0.047 0.000 1.891 267 H HN 0.079 nan 8.280 nan 0.000 0.573 268 G N -0.928 107.955 108.800 0.138 0.000 4.904 268 G HA2 0.523 4.482 3.960 -0.000 0.000 0.265 268 G HA3 0.523 4.482 3.960 -0.000 0.000 0.265 268 G C -0.636 174.346 174.900 0.135 0.000 1.227 268 G CA -0.029 45.090 45.100 0.032 0.000 0.926 268 G HN 0.831 nan 8.290 nan 0.000 0.581 269 A N 1.815 124.877 122.820 0.405 0.000 3.047 269 A HA 0.675 4.995 4.320 -0.000 0.000 0.337 269 A C -1.056 176.668 177.584 0.233 0.000 1.143 269 A CA -1.263 50.940 52.037 0.277 0.000 0.905 269 A CB 1.081 20.232 19.000 0.252 0.000 1.088 269 A HN 0.205 nan 8.150 nan 0.000 0.488 270 P HA -0.136 nan 4.420 nan 0.000 0.218 270 P C 1.570 178.852 177.300 -0.030 0.000 1.152 270 P CA 0.517 63.640 63.100 0.037 0.000 0.826 270 P CB 0.192 31.875 31.700 -0.029 0.000 0.790 271 L N -0.230 120.940 121.223 -0.089 0.000 2.127 271 L HA -0.071 4.268 4.340 -0.000 0.000 0.211 271 L C 2.045 178.802 176.870 -0.188 0.000 1.089 271 L CA 2.198 56.925 54.840 -0.189 0.000 0.757 271 L CB -1.335 40.532 42.059 -0.320 0.000 0.899 271 L HN -0.203 nan 8.230 nan 0.000 0.434 272 K N -1.774 118.518 120.400 -0.180 0.000 2.313 272 K HA 0.177 4.496 4.320 -0.000 0.000 0.197 272 K C 0.886 177.099 176.600 -0.646 0.000 1.061 272 K CA 0.832 56.892 56.287 -0.379 0.000 0.980 272 K CB 0.204 32.473 32.500 -0.385 0.000 0.888 272 K HN 0.431 nan 8.250 nan 0.000 0.502 273 H N -1.193 117.880 119.070 0.004 0.000 2.575 273 H HA 0.409 4.965 4.556 -0.000 0.000 0.256 273 H C 0.152 175.546 175.328 0.109 0.000 1.162 273 H CA -0.023 56.042 56.048 0.027 0.000 0.969 273 H CB 0.763 30.472 29.762 -0.088 0.000 1.796 273 H HN 0.109 nan 8.280 nan 0.000 0.607 274 G N 0.194 109.059 108.800 0.108 0.000 2.816 274 G HA2 0.539 4.499 3.960 -0.000 0.000 0.288 274 G HA3 0.539 4.499 3.960 -0.000 0.000 0.288 274 G C -0.837 174.089 174.900 0.044 0.000 1.334 274 G CA -0.834 44.318 45.100 0.087 0.000 0.978 274 G HN 0.115 nan 8.290 nan 0.000 0.493 275 R N -0.524 119.998 120.500 0.036 0.000 2.589 275 R HA 0.538 4.878 4.340 -0.000 0.000 0.293 275 R C -0.429 175.898 176.300 0.045 0.000 0.963 275 R CA -0.567 55.556 56.100 0.039 0.000 0.905 275 R CB 1.860 32.180 30.300 0.034 0.000 1.144 275 R HN 0.312 nan 8.270 nan 0.000 0.459 276 V N 3.296 123.255 119.914 0.074 0.000 2.599 276 V HA 0.318 4.438 4.120 -0.000 0.000 0.300 276 V C 0.952 177.089 176.094 0.071 0.000 1.034 276 V CA 0.691 63.056 62.300 0.108 0.000 1.115 276 V CB 0.867 32.803 31.823 0.189 0.000 0.934 276 V HN 1.002 nan 8.190 nan 0.000 0.485 277 G N 4.030 112.870 108.800 0.066 0.000 2.827 277 G HA2 0.738 4.698 3.960 -0.000 0.000 0.296 277 G HA3 0.738 4.698 3.960 -0.000 0.000 0.296 277 G C -1.461 173.445 174.900 0.010 0.000 1.362 277 G CA -0.813 44.307 45.100 0.033 0.000 0.809 277 G HN 0.543 nan 8.290 nan 0.000 0.522 278 I N 0.813 121.369 120.570 -0.023 0.000 2.411 278 I HA 0.507 4.676 4.170 -0.000 0.000 0.284 278 I C -1.368 174.796 176.117 0.078 0.000 1.012 278 I CA -0.602 60.625 61.300 -0.122 0.000 1.119 278 I CB 1.718 39.510 38.000 -0.347 0.000 1.261 278 I HN 0.547 nan 8.210 nan 0.000 0.448 279 Y N 6.973 127.261 120.300 -0.019 0.000 2.604 279 Y HA 0.337 4.887 4.550 -0.000 0.000 0.331 279 Y C -0.366 175.671 175.900 0.227 0.000 1.158 279 Y CA -1.503 56.646 58.100 0.081 0.000 1.056 279 Y CB 1.052 39.543 38.460 0.051 0.000 1.330 279 Y HN 0.447 nan 8.280 nan 0.000 0.457 280 F N 3.962 123.290 119.950 -1.036 0.000 3.071 280 F HA -0.083 4.444 4.527 -0.000 0.000 0.295 280 F C 0.966 176.656 175.800 -0.184 0.000 0.919 280 F CA 1.956 59.523 58.000 -0.722 0.000 1.050 280 F CB -0.960 37.633 39.000 -0.679 0.000 1.040 280 F HN 1.559 nan 8.300 nan 0.000 0.692 281 G N 1.408 110.133 108.800 -0.125 0.000 2.249 281 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.273 281 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.273 281 G C 0.136 175.110 174.900 0.123 0.000 1.036 281 G CA 0.507 45.609 45.100 0.003 0.000 0.824 281 G HN 0.891 nan 8.290 nan 0.000 0.504 282 M N -1.258 118.427 119.600 0.141 0.000 2.520 282 M HA 0.510 4.989 4.480 -0.000 0.000 0.283 282 M C -0.987 175.338 176.300 0.041 0.000 1.237 282 M CA -0.904 54.496 55.300 0.166 0.000 0.885 282 M CB 1.757 34.439 32.600 0.137 0.000 1.727 282 M HN 0.039 nan 8.290 nan 0.000 0.468 283 K N 2.400 122.874 120.400 0.123 0.000 2.316 283 K HA 0.790 5.110 4.320 -0.000 0.000 0.267 283 K C -1.704 175.071 176.600 0.291 0.000 1.025 283 K CA -0.101 56.250 56.287 0.106 0.000 0.896 283 K CB 1.133 33.760 32.500 0.212 0.000 1.124 283 K HN 0.714 nan 8.250 nan 0.000 0.451 284 A N 5.006 127.962 122.820 0.228 0.000 2.601 284 A HA 0.516 4.836 4.320 -0.000 0.000 0.291 284 A C -2.962 174.691 177.584 0.114 0.000 1.075 284 A CA -1.380 50.783 52.037 0.211 0.000 0.671 284 A CB 1.261 20.346 19.000 0.142 0.000 1.277 284 A HN 0.476 nan 8.150 nan 0.000 0.417 285 P HA 0.380 nan 4.420 nan 0.000 0.266 285 P C -0.517 176.778 177.300 -0.008 0.000 1.193 285 P CA 0.621 63.718 63.100 -0.005 0.000 0.770 285 P CB 0.335 31.979 31.700 -0.092 0.000 0.836 286 M N 1.842 121.439 119.600 -0.005 0.000 2.520 286 M HA 0.394 4.874 4.480 -0.000 0.000 0.280 286 M C -1.105 175.171 176.300 -0.039 0.000 1.232 286 M CA -0.868 54.414 55.300 -0.031 0.000 0.892 286 M CB 2.054 34.649 32.600 -0.009 0.000 1.728 286 M HN 0.101 nan 8.290 nan 0.000 0.475 287 M N 2.797 122.348 119.600 -0.082 0.000 2.383 287 M HA 0.313 4.793 4.480 -0.000 0.000 0.337 287 M C -0.917 175.327 176.300 -0.092 0.000 1.422 287 M CA 0.680 55.925 55.300 -0.092 0.000 1.333 287 M CB -0.089 32.430 32.600 -0.134 0.000 1.488 287 M HN 0.448 nan 8.290 nan 0.000 0.454 288 Q N 0.836 120.599 119.800 -0.061 0.000 2.433 288 Q HA 0.645 4.984 4.340 -0.000 0.000 0.279 288 Q C -0.324 175.649 176.000 -0.046 0.000 1.105 288 Q CA -0.753 55.014 55.803 -0.060 0.000 0.815 288 Q CB 1.966 30.683 28.738 -0.035 0.000 1.403 288 Q HN 0.686 nan 8.270 nan 0.000 0.435 289 T N -1.858 112.667 114.554 -0.048 0.000 2.824 289 T HA 0.480 4.830 4.350 -0.000 0.000 0.277 289 T C 1.028 175.716 174.700 -0.020 0.000 0.975 289 T CA -0.014 62.066 62.100 -0.033 0.000 0.966 289 T CB 0.994 69.840 68.868 -0.037 0.000 1.054 289 T HN 0.660 nan 8.240 nan 0.000 0.533 290 A N 0.112 122.925 122.820 -0.011 0.000 2.019 290 A HA -0.042 4.278 4.320 -0.000 0.000 0.219 290 A C 1.906 179.486 177.584 -0.006 0.000 1.164 290 A CA 1.416 53.451 52.037 -0.004 0.000 0.644 290 A CB -0.930 18.070 19.000 -0.000 0.000 0.805 290 A HN 0.851 nan 8.150 nan 0.000 0.449 291 D N -1.465 118.928 120.400 -0.013 0.000 2.347 291 D HA 0.190 4.830 4.640 -0.000 0.000 0.215 291 D C 1.422 177.712 176.300 -0.017 0.000 0.976 291 D CA 1.284 55.276 54.000 -0.013 0.000 0.884 291 D CB 0.105 40.895 40.800 -0.017 0.000 0.915 291 D HN 0.606 nan 8.370 nan 0.000 0.526 292 G N 0.635 109.421 108.800 -0.024 0.000 2.144 292 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 292 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 292 G C 0.269 175.136 174.900 -0.055 0.000 0.988 292 G CA -0.271 44.811 45.100 -0.031 0.000 0.659 292 G HN 0.230 nan 8.290 nan 0.000 0.522 293 Q N 0.449 120.212 119.800 -0.062 0.000 2.288 293 Q HA 0.569 4.909 4.340 -0.000 0.000 0.254 293 Q C 0.900 176.825 176.000 -0.126 0.000 0.932 293 Q CA -0.486 55.264 55.803 -0.089 0.000 0.902 293 Q CB 0.526 29.223 28.738 -0.069 0.000 1.203 293 Q HN 0.287 nan 8.270 nan 0.000 0.415 294 I N 2.858 123.309 120.570 -0.199 0.000 2.471 294 I HA 0.086 4.255 4.170 -0.000 0.000 0.286 294 I C 0.627 176.632 176.117 -0.186 0.000 1.079 294 I CA 0.187 61.335 61.300 -0.253 0.000 1.398 294 I CB 0.655 38.358 38.000 -0.495 0.000 1.403 294 I HN 0.675 nan 8.210 nan 0.000 0.530 295 E N 4.351 124.459 120.200 -0.153 0.000 2.239 295 E HA 0.323 4.672 4.350 -0.000 0.000 0.261 295 E C -0.580 175.946 176.600 -0.123 0.000 1.016 295 E CA -0.587 55.741 56.400 -0.119 0.000 0.882 295 E CB 1.343 30.982 29.700 -0.102 0.000 1.190 295 E HN 0.529 nan 8.360 nan 0.000 0.415 296 E N -0.117 120.027 120.200 -0.093 0.000 2.242 296 E HA 0.337 4.686 4.350 -0.000 0.000 0.275 296 E C -1.115 175.439 176.600 -0.076 0.000 1.002 296 E CA -0.491 55.864 56.400 -0.075 0.000 0.841 296 E CB 1.454 31.133 29.700 -0.035 0.000 1.109 296 E HN 0.276 nan 8.360 nan 0.000 0.394 297 S N 2.006 117.662 115.700 -0.074 0.000 2.525 297 S HA 0.215 4.685 4.470 -0.000 0.000 0.278 297 S C -1.162 173.426 174.600 -0.021 0.000 1.234 297 S CA -0.426 57.728 58.200 -0.076 0.000 1.058 297 S CB 0.413 63.561 63.200 -0.087 0.000 0.983 297 S HN 0.406 nan 8.310 nan 0.000 0.495 298 Y N 2.191 122.429 120.300 -0.103 0.000 2.387 298 Y HA 0.665 5.215 4.550 -0.000 0.000 0.336 298 Y C -0.093 175.760 175.900 -0.079 0.000 1.067 298 Y CA -0.163 57.886 58.100 -0.084 0.000 1.114 298 Y CB 1.331 39.736 38.460 -0.092 0.000 1.208 298 Y HN 0.613 nan 8.280 nan 0.000 0.458 299 S N 5.057 119.829 115.700 -1.546 0.000 2.580 299 S HA 0.190 4.660 4.470 -0.000 0.000 0.281 299 S C -0.100 173.961 174.600 -0.899 0.000 1.129 299 S CA -0.627 56.907 58.200 -1.111 0.000 0.862 299 S CB 0.894 63.812 63.200 -0.469 0.000 1.090 299 S HN 0.871 nan 8.310 nan 0.000 0.451 300 I N 3.819 124.104 120.570 -0.475 0.000 2.264 300 I HA 0.006 4.175 4.170 -0.000 0.000 0.248 300 I C 1.019 177.075 176.117 -0.102 0.000 1.111 300 I CA 1.962 63.170 61.300 -0.154 0.000 1.382 300 I CB -0.260 37.724 38.000 -0.027 0.000 1.060 300 I HN 0.676 nan 8.210 nan 0.000 0.418 301 S N 0.458 116.108 115.700 -0.084 0.000 2.430 301 S HA 0.587 5.057 4.470 -0.000 0.000 0.289 301 S C 1.252 175.799 174.600 -0.087 0.000 1.143 301 S CA -0.263 57.910 58.200 -0.045 0.000 1.067 301 S CB 1.240 64.451 63.200 0.018 0.000 0.964 301 S HN 0.390 nan 8.310 nan 0.000 0.485 302 A N 4.038 126.830 122.820 -0.048 0.000 1.986 302 A HA 0.062 4.382 4.320 -0.000 0.000 0.220 302 A C 2.083 179.652 177.584 -0.025 0.000 1.171 302 A CA 1.591 53.607 52.037 -0.034 0.000 0.640 302 A CB -1.359 17.642 19.000 0.001 0.000 0.811 302 A HN 1.101 nan 8.150 nan 0.000 0.451 303 G N -1.025 107.765 108.800 -0.015 0.000 2.679 303 G HA2 0.138 4.098 3.960 -0.000 0.000 0.212 303 G HA3 0.138 4.098 3.960 -0.000 0.000 0.212 303 G C 0.954 175.843 174.900 -0.018 0.000 1.137 303 G CA 0.509 45.608 45.100 -0.002 0.000 0.787 303 G HN 0.459 nan 8.290 nan 0.000 0.534 304 L N 0.282 121.467 121.223 -0.063 0.000 2.928 304 L HA 0.286 4.626 4.340 -0.000 0.000 0.246 304 L C 0.548 177.382 176.870 -0.060 0.000 1.239 304 L CA -0.211 54.579 54.840 -0.084 0.000 1.035 304 L CB 0.683 42.623 42.059 -0.199 0.000 1.360 304 L HN -0.080 nan 8.230 nan 0.000 0.529 305 D N 0.260 120.647 120.400 -0.022 0.000 2.328 305 D HA 0.000 4.640 4.640 -0.000 0.000 0.226 305 D C 0.393 176.727 176.300 0.056 0.000 1.066 305 D CA 0.129 54.123 54.000 -0.011 0.000 0.861 305 D CB 0.107 40.898 40.800 -0.016 0.000 0.912 305 D HN 0.147 nan 8.370 nan 0.000 0.521 306 F N 2.851 122.758 119.950 -0.070 0.000 2.533 306 F HA 0.094 4.620 4.527 -0.001 0.000 0.378 306 F C -1.164 174.610 175.800 -0.044 0.000 1.070 306 F CA -1.817 56.145 58.000 -0.063 0.000 1.172 306 F CB 1.054 40.016 39.000 -0.063 0.000 1.085 306 F HN -0.079 nan 8.300 nan 0.000 0.552 307 P HA -0.061 nan 4.420 nan 0.000 0.251 307 P C -0.082 176.940 177.300 -0.463 0.000 1.251 307 P CA 0.633 63.510 63.100 -0.372 0.000 0.763 307 P CB 0.385 31.918 31.700 -0.277 0.000 1.067 308 S N -1.789 113.437 115.700 -0.790 0.000 3.144 308 S HA 0.676 5.145 4.470 -0.000 0.000 0.325 308 S C -1.467 173.071 174.600 -0.104 0.000 1.161 308 S CA -0.573 57.346 58.200 -0.468 0.000 0.920 308 S CB 1.423 64.331 63.200 -0.487 0.000 1.340 308 S HN -0.112 nan 8.310 nan 0.000 0.681 309 V N 0.189 120.179 119.914 0.127 0.000 3.167 309 V HA 0.672 4.792 4.120 -0.000 0.000 0.293 309 V C 0.043 176.260 176.094 0.205 0.000 1.379 309 V CA 0.035 62.456 62.300 0.203 0.000 1.019 309 V CB 1.370 33.197 31.823 0.007 0.000 1.115 309 V HN 1.208 nan 8.190 nan 0.000 0.442 310 G N 4.550 113.471 108.800 0.202 0.000 2.414 310 G HA2 0.342 4.302 3.960 -0.000 0.000 0.236 310 G HA3 0.342 4.302 3.960 -0.000 0.000 0.236 310 G C -1.252 173.660 174.900 0.020 0.000 1.293 310 G CA -0.078 45.101 45.100 0.131 0.000 0.869 310 G HN 0.684 nan 8.290 nan 0.000 0.556 311 P HA -0.168 nan 4.420 nan 0.000 0.218 311 P C 1.402 178.634 177.300 -0.113 0.000 1.149 311 P CA 1.055 64.187 63.100 0.053 0.000 0.817 311 P CB 0.298 32.170 31.700 0.288 0.000 0.785 312 Q N -0.872 118.599 119.800 -0.549 0.000 2.167 312 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 312 Q C 2.132 177.975 176.000 -0.261 0.000 0.970 312 Q CA 1.326 56.701 55.803 -0.714 0.000 0.855 312 Q CB -0.365 27.741 28.738 -1.053 0.000 0.911 312 Q HN 0.420 nan 8.270 nan 0.000 0.438 313 H N -1.022 117.982 119.070 -0.111 0.000 2.357 313 H HA -0.029 4.526 4.556 -0.000 0.000 0.301 313 H C 1.947 177.092 175.328 -0.305 0.000 1.082 313 H CA 1.244 57.238 56.048 -0.091 0.000 1.342 313 H CB 0.033 29.693 29.762 -0.170 0.000 1.389 313 H HN 0.365 nan 8.280 nan 0.000 0.511 314 A N 0.444 123.072 122.820 -0.320 0.000 1.940 314 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 314 A C 2.121 179.469 177.584 -0.393 0.000 1.176 314 A CA 1.768 53.398 52.037 -0.678 0.000 0.631 314 A CB -0.898 17.298 19.000 -1.340 0.000 0.814 314 A HN 0.596 nan 8.150 nan 0.000 0.446 315 Y N 0.290 120.537 120.300 -0.088 0.000 2.184 315 Y HA -0.050 4.500 4.550 -0.000 0.000 0.290 315 Y C 1.888 177.905 175.900 0.194 0.000 1.129 315 Y CA 1.599 59.884 58.100 0.309 0.000 1.144 315 Y CB -0.365 38.352 38.460 0.429 0.000 0.995 315 Y HN 0.186 nan 8.280 nan 0.000 0.513 316 L N 0.461 121.665 121.223 -0.032 0.000 2.083 316 L HA -0.227 4.112 4.340 -0.000 0.000 0.209 316 L C 2.327 179.199 176.870 0.003 0.000 1.083 316 L CA 1.697 56.492 54.840 -0.075 0.000 0.752 316 L CB -0.728 41.416 42.059 0.141 0.000 0.899 316 L HN 0.309 nan 8.230 nan 0.000 0.433 317 N N 0.051 118.812 118.700 0.102 0.000 2.058 317 N HA -0.225 4.515 4.740 -0.000 0.000 0.191 317 N C 2.073 177.603 175.510 0.033 0.000 1.037 317 N CA 1.936 55.068 53.050 0.135 0.000 0.848 317 N CB -0.204 38.271 38.487 -0.020 0.000 1.021 317 N HN 0.315 nan 8.380 nan 0.000 0.422 318 S N 0.539 116.252 115.700 0.021 0.000 2.387 318 S HA -0.192 4.278 4.470 -0.000 0.000 0.230 318 S C 1.996 176.592 174.600 -0.006 0.000 1.035 318 S CA 1.484 59.723 58.200 0.064 0.000 1.014 318 S CB -1.079 62.263 63.200 0.237 0.000 0.836 318 S HN 0.578 nan 8.310 nan 0.000 0.466 319 I N -2.267 118.229 120.570 -0.124 0.000 3.684 319 I HA 0.508 4.678 4.170 -0.000 0.000 0.304 319 I C 1.653 177.726 176.117 -0.073 0.000 1.278 319 I CA 0.259 61.484 61.300 -0.125 0.000 1.272 319 I CB -0.761 37.083 38.000 -0.259 0.000 1.029 319 I HN 0.428 nan 8.210 nan 0.000 0.458 320 G N 2.130 110.901 108.800 -0.049 0.000 2.179 320 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.260 320 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.260 320 G C 1.063 175.935 174.900 -0.046 0.000 0.977 320 G CA 0.605 45.688 45.100 -0.030 0.000 0.641 320 G HN 0.455 nan 8.290 nan 0.000 0.533 321 R N 1.004 121.464 120.500 -0.065 0.000 2.096 321 R HA 0.451 4.791 4.340 -0.000 0.000 0.235 321 R C 1.442 177.674 176.300 -0.113 0.000 1.127 321 R CA 2.403 58.460 56.100 -0.072 0.000 0.968 321 R CB -0.451 29.812 30.300 -0.061 0.000 0.861 321 R HN 1.216 nan 8.270 nan 0.000 0.440 322 A N -0.354 122.414 122.820 -0.086 0.000 2.380 322 A HA 0.583 4.903 4.320 -0.000 0.000 0.315 322 A C -1.493 175.988 177.584 -0.172 0.000 1.101 322 A CA -0.835 51.076 52.037 -0.209 0.000 0.771 322 A CB 1.230 20.136 19.000 -0.157 0.000 1.287 322 A HN 0.243 nan 8.150 nan 0.000 0.436 323 D N 0.284 120.445 120.400 -0.398 0.000 2.498 323 D HA 0.516 5.156 4.640 -0.000 0.000 0.247 323 D C -1.625 174.340 176.300 -0.557 0.000 1.070 323 D CA 0.390 54.222 54.000 -0.281 0.000 0.842 323 D CB 1.541 42.239 40.800 -0.171 0.000 1.361 323 D HN 0.400 nan 8.370 nan 0.000 0.484 324 Y N 0.213 120.479 120.300 -0.056 0.000 2.393 324 Y HA 0.449 4.998 4.550 -0.000 0.000 0.341 324 Y C 0.577 176.424 175.900 -0.088 0.000 0.988 324 Y CA -0.887 57.173 58.100 -0.066 0.000 1.078 324 Y CB 1.804 40.232 38.460 -0.053 0.000 1.203 324 Y HN 0.139 nan 8.280 nan 0.000 0.453 325 V N -0.911 118.981 119.914 -0.036 0.000 3.156 325 V HA 0.970 5.090 4.120 -0.000 0.000 0.311 325 V C -0.559 175.535 176.094 -0.000 0.000 1.208 325 V CA -1.007 61.257 62.300 -0.060 0.000 1.063 325 V CB 1.754 33.420 31.823 -0.262 0.000 1.098 325 V HN 0.758 nan 8.190 nan 0.000 0.452 326 S N 0.546 116.270 115.700 0.039 0.000 2.595 326 S HA 0.869 5.339 4.470 -0.000 0.000 0.281 326 S C -1.239 173.425 174.600 0.106 0.000 1.117 326 S CA -0.730 57.519 58.200 0.082 0.000 0.873 326 S CB 1.985 65.239 63.200 0.089 0.000 1.108 326 S HN 0.905 nan 8.310 nan 0.000 0.477 327 I N 2.560 123.232 120.570 0.170 0.000 2.582 327 I HA 0.385 4.555 4.170 -0.000 0.000 0.292 327 I C 0.699 176.904 176.117 0.146 0.000 1.066 327 I CA -0.227 61.162 61.300 0.149 0.000 1.053 327 I CB 2.174 40.257 38.000 0.139 0.000 1.241 327 I HN 1.067 nan 8.210 nan 0.000 0.421 328 T N 0.548 115.139 114.554 0.062 0.000 2.754 328 T HA 0.199 4.549 4.350 -0.000 0.000 0.286 328 T C 0.859 175.556 174.700 -0.005 0.000 0.997 328 T CA -0.408 61.732 62.100 0.066 0.000 0.982 328 T CB 1.239 70.146 68.868 0.064 0.000 1.027 328 T HN 0.444 nan 8.240 nan 0.000 0.529 329 D N 0.566 120.992 120.400 0.043 0.000 2.092 329 D HA -0.099 4.541 4.640 -0.000 0.000 0.193 329 D C 1.787 178.074 176.300 -0.021 0.000 0.994 329 D CA 1.368 55.373 54.000 0.009 0.000 0.828 329 D CB -0.423 40.427 40.800 0.083 0.000 0.963 329 D HN 0.609 nan 8.370 nan 0.000 0.450 330 D N 0.392 120.807 120.400 0.025 0.000 2.182 330 D HA -0.129 4.511 4.640 -0.000 0.000 0.201 330 D C 1.935 178.231 176.300 -0.007 0.000 0.986 330 D CA 0.705 54.716 54.000 0.018 0.000 0.847 330 D CB -0.184 40.639 40.800 0.038 0.000 0.942 330 D HN 0.371 nan 8.370 nan 0.000 0.467 331 E N 0.146 120.330 120.200 -0.027 0.000 2.047 331 E HA -0.087 4.262 4.350 -0.000 0.000 0.191 331 E C 2.077 178.628 176.600 -0.081 0.000 0.987 331 E CA 0.916 57.293 56.400 -0.038 0.000 0.799 331 E CB 0.031 29.713 29.700 -0.031 0.000 0.752 331 E HN 0.185 nan 8.360 nan 0.000 0.449 332 A N 0.520 123.216 122.820 -0.206 0.000 1.902 332 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 332 A C 2.017 179.568 177.584 -0.055 0.000 1.181 332 A CA 0.968 52.846 52.037 -0.264 0.000 0.623 332 A CB -0.468 18.115 19.000 -0.696 0.000 0.818 332 A HN 0.169 nan 8.150 nan 0.000 0.443 333 L N 0.001 121.194 121.223 -0.050 0.000 2.079 333 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 333 L C 2.505 179.432 176.870 0.095 0.000 1.081 333 L CA 2.004 56.842 54.840 -0.003 0.000 0.752 333 L CB -0.717 41.326 42.059 -0.025 0.000 0.896 333 L HN 0.484 nan 8.230 nan 0.000 0.433 334 E N -0.283 119.954 120.200 0.062 0.000 2.047 334 E HA -0.188 4.161 4.350 -0.000 0.000 0.191 334 E C 2.172 178.831 176.600 0.097 0.000 0.987 334 E CA 1.315 57.760 56.400 0.075 0.000 0.799 334 E CB 0.055 29.779 29.700 0.041 0.000 0.752 334 E HN 0.413 nan 8.360 nan 0.000 0.449 335 A N 0.574 123.441 122.820 0.079 0.000 1.933 335 A HA -0.177 4.142 4.320 -0.000 0.000 0.218 335 A C 2.100 179.755 177.584 0.118 0.000 1.175 335 A CA 1.281 53.364 52.037 0.076 0.000 0.628 335 A CB -0.901 18.129 19.000 0.050 0.000 0.814 335 A HN 0.419 nan 8.150 nan 0.000 0.444 336 F N 0.420 120.374 119.950 0.007 0.000 2.051 336 F HA -0.173 4.354 4.527 -0.000 0.000 0.296 336 F C 2.262 178.079 175.800 0.027 0.000 1.122 336 F CA 2.355 60.366 58.000 0.019 0.000 1.201 336 F CB -0.198 38.812 39.000 0.018 0.000 0.978 336 F HN 0.124 nan 8.300 nan 0.000 0.472 337 K N -0.506 120.096 120.400 0.338 0.000 2.032 337 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 337 K C 2.014 178.661 176.600 0.079 0.000 1.048 337 K CA 2.098 58.509 56.287 0.206 0.000 0.927 337 K CB -0.452 32.165 32.500 0.194 0.000 0.712 337 K HN 0.295 nan 8.250 nan 0.000 0.441 338 T N 1.539 116.154 114.554 0.101 0.000 2.708 338 T HA -0.162 4.187 4.350 -0.000 0.000 0.266 338 T C 1.657 176.431 174.700 0.124 0.000 1.037 338 T CA 1.233 63.424 62.100 0.151 0.000 1.146 338 T CB -0.174 68.765 68.868 0.118 0.000 0.865 338 T HN 0.115 nan 8.240 nan 0.000 0.435 339 L N 0.560 121.792 121.223 0.016 0.000 2.093 339 L HA -0.013 4.326 4.340 -0.000 0.000 0.208 339 L C 2.523 179.341 176.870 -0.087 0.000 1.085 339 L CA 1.358 56.180 54.840 -0.032 0.000 0.755 339 L CB -0.724 41.290 42.059 -0.075 0.000 0.904 339 L HN 0.329 nan 8.230 nan 0.000 0.435 340 C N -0.728 118.476 119.300 -0.159 0.000 2.413 340 C HA -0.181 4.279 4.460 -0.000 0.000 0.277 340 C C 2.920 177.836 174.990 -0.123 0.000 1.228 340 C CA 1.188 60.102 59.018 -0.173 0.000 1.731 340 C CB -0.921 26.702 27.740 -0.196 0.000 2.042 340 C HN 0.516 nan 8.230 nan 0.000 0.468 341 R N -0.851 119.566 120.500 -0.138 0.000 2.115 341 R HA -0.054 4.286 4.340 -0.000 0.000 0.226 341 R C 1.594 177.666 176.300 -0.379 0.000 1.100 341 R CA 1.286 57.228 56.100 -0.263 0.000 0.980 341 R CB -0.126 29.959 30.300 -0.358 0.000 0.875 341 R HN 0.704 nan 8.270 nan 0.000 0.445 342 H N -2.152 116.895 119.070 -0.038 0.000 2.648 342 H HA 0.148 4.704 4.556 -0.000 0.000 0.265 342 H C 0.935 176.238 175.328 -0.042 0.000 0.961 342 H CA 0.343 56.369 56.048 -0.036 0.000 1.185 342 H CB 0.863 30.605 29.762 -0.033 0.000 1.449 342 H HN 0.029 nan 8.280 nan 0.000 0.523 343 E N -0.772 119.446 120.200 0.031 0.000 2.536 343 E HA 0.198 4.548 4.350 -0.000 0.000 0.220 343 E C 1.230 177.811 176.600 -0.032 0.000 0.876 343 E CA 0.544 56.944 56.400 -0.001 0.000 1.190 343 E CB 0.952 30.649 29.700 -0.005 0.000 1.191 343 E HN 0.347 nan 8.360 nan 0.000 0.557 344 G N 1.248 110.016 108.800 -0.053 0.000 2.160 344 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.251 344 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.251 344 G C 0.081 174.941 174.900 -0.068 0.000 1.008 344 G CA 0.627 45.690 45.100 -0.061 0.000 0.724 344 G HN 0.237 nan 8.290 nan 0.000 0.514 345 I N 0.506 121.026 120.570 -0.084 0.000 2.406 345 I HA 0.443 4.613 4.170 -0.000 0.000 0.290 345 I C 0.456 176.476 176.117 -0.161 0.000 0.999 345 I CA -1.110 60.135 61.300 -0.092 0.000 1.124 345 I CB 1.774 39.734 38.000 -0.066 0.000 1.289 345 I HN -0.081 nan 8.210 nan 0.000 0.441 346 I N 8.303 128.773 120.570 -0.165 0.000 2.291 346 I HA 0.262 4.432 4.170 -0.000 0.000 0.290 346 I C -2.126 173.869 176.117 -0.204 0.000 1.050 346 I CA -1.627 59.512 61.300 -0.268 0.000 1.245 346 I CB 0.727 38.633 38.000 -0.156 0.000 1.405 346 I HN 0.250 nan 8.210 nan 0.000 0.478 347 P HA 0.289 nan 4.420 nan 0.000 0.284 347 P C -0.579 176.788 177.300 0.111 0.000 1.258 347 P CA -0.431 62.625 63.100 -0.073 0.000 0.824 347 P CB 1.616 33.275 31.700 -0.068 0.000 1.038 348 A N 2.676 125.584 122.820 0.146 0.000 2.407 348 A HA 0.150 4.469 4.320 -0.000 0.000 0.248 348 A C 1.612 179.354 177.584 0.264 0.000 1.082 348 A CA -0.369 51.788 52.037 0.200 0.000 0.785 348 A CB -0.551 18.526 19.000 0.129 0.000 1.020 348 A HN 0.647 nan 8.150 nan 0.000 0.489 349 L N 0.555 121.926 121.223 0.247 0.000 2.362 349 L HA -0.152 4.188 4.340 -0.000 0.000 0.219 349 L C 2.176 179.191 176.870 0.243 0.000 1.134 349 L CA 1.143 56.110 54.840 0.212 0.000 0.807 349 L CB -0.332 41.768 42.059 0.069 0.000 0.927 349 L HN 0.870 nan 8.230 nan 0.000 0.447 350 E N -0.224 120.077 120.200 0.169 0.000 2.028 350 E HA -0.147 4.202 4.350 -0.000 0.000 0.191 350 E C 2.299 178.988 176.600 0.147 0.000 0.988 350 E CA 1.590 58.057 56.400 0.113 0.000 0.799 350 E CB -0.058 29.682 29.700 0.066 0.000 0.755 350 E HN 0.264 nan 8.360 nan 0.000 0.447 351 S N 0.201 115.978 115.700 0.129 0.000 2.423 351 S HA -0.088 4.382 4.470 -0.000 0.000 0.231 351 S C 2.010 176.692 174.600 0.137 0.000 1.014 351 S CA 0.799 59.062 58.200 0.104 0.000 0.965 351 S CB -0.166 63.080 63.200 0.077 0.000 0.785 351 S HN 0.088 nan 8.310 nan 0.000 0.495 352 S N 0.968 116.775 115.700 0.179 0.000 2.440 352 S HA -0.142 4.327 4.470 -0.000 0.000 0.238 352 S C 1.519 176.177 174.600 0.096 0.000 1.010 352 S CA 1.159 59.451 58.200 0.152 0.000 0.972 352 S CB -0.319 63.008 63.200 0.213 0.000 0.774 352 S HN 0.598 nan 8.310 nan 0.000 0.501 353 H N 0.988 120.098 119.070 0.066 0.000 2.395 353 H HA 0.179 4.734 4.556 -0.000 0.000 0.299 353 H C 2.272 177.641 175.328 0.068 0.000 1.070 353 H CA 1.246 57.327 56.048 0.056 0.000 1.356 353 H CB -0.319 29.460 29.762 0.029 0.000 1.401 353 H HN 0.399 nan 8.280 nan 0.000 0.524 354 A N 0.680 123.607 122.820 0.179 0.000 1.873 354 A HA -0.100 4.219 4.320 -0.000 0.000 0.215 354 A C 2.330 179.987 177.584 0.121 0.000 1.186 354 A CA 1.106 53.220 52.037 0.128 0.000 0.616 354 A CB -0.806 18.242 19.000 0.081 0.000 0.823 354 A HN 0.407 nan 8.150 nan 0.000 0.442 355 L N -0.569 120.708 121.223 0.091 0.000 2.017 355 L HA -0.208 4.131 4.340 -0.000 0.000 0.208 355 L C 2.936 179.838 176.870 0.052 0.000 1.073 355 L CA 1.606 56.483 54.840 0.062 0.000 0.745 355 L CB -0.590 41.498 42.059 0.048 0.000 0.894 355 L HN 0.451 nan 8.230 nan 0.000 0.432 356 A N -0.949 121.906 122.820 0.057 0.000 1.948 356 A HA -0.343 3.977 4.320 -0.000 0.000 0.220 356 A C 2.007 179.620 177.584 0.050 0.000 1.177 356 A CA 2.165 54.224 52.037 0.037 0.000 0.636 356 A CB -0.896 18.110 19.000 0.009 0.000 0.815 356 A HN 0.682 nan 8.150 nan 0.000 0.449 357 H N -0.479 118.601 119.070 0.017 0.000 2.395 357 H HA 0.190 4.746 4.556 -0.000 0.000 0.299 357 H C 2.151 177.483 175.328 0.006 0.000 1.070 357 H CA 1.551 57.608 56.048 0.016 0.000 1.356 357 H CB -0.216 29.561 29.762 0.026 0.000 1.401 357 H HN 0.383 nan 8.280 nan 0.000 0.524 358 A N 0.204 123.002 122.820 -0.037 0.000 1.930 358 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 358 A C 2.184 179.705 177.584 -0.106 0.000 1.175 358 A CA 1.288 53.280 52.037 -0.075 0.000 0.627 358 A CB -0.660 18.342 19.000 0.002 0.000 0.815 358 A HN 0.401 nan 8.150 nan 0.000 0.443 359 L N -0.202 120.975 121.223 -0.076 0.000 2.093 359 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 359 L C 2.334 179.147 176.870 -0.096 0.000 1.085 359 L CA 1.884 56.682 54.840 -0.069 0.000 0.755 359 L CB -0.551 41.486 42.059 -0.038 0.000 0.904 359 L HN 0.384 nan 8.230 nan 0.000 0.435 360 K N -1.209 119.106 120.400 -0.140 0.000 2.062 360 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 360 K C 2.138 178.633 176.600 -0.176 0.000 1.051 360 K CA 1.254 57.450 56.287 -0.152 0.000 0.941 360 K CB -0.073 32.315 32.500 -0.185 0.000 0.719 360 K HN 0.213 nan 8.250 nan 0.000 0.440 361 M N 0.257 119.699 119.600 -0.263 0.000 2.202 361 M HA -0.216 4.264 4.480 -0.000 0.000 0.262 361 M C 2.271 178.502 176.300 -0.114 0.000 1.063 361 M CA 1.504 56.682 55.300 -0.204 0.000 1.097 361 M CB -0.057 32.409 32.600 -0.223 0.000 1.382 361 M HN 0.278 nan 8.290 nan 0.000 0.413 362 M N -0.599 118.939 119.600 -0.103 0.000 2.102 362 M HA -0.173 4.306 4.480 -0.000 0.000 0.259 362 M C 2.182 178.444 176.300 -0.064 0.000 1.083 362 M CA 1.716 56.972 55.300 -0.073 0.000 1.141 362 M CB -0.125 32.432 32.600 -0.071 0.000 1.318 362 M HN 0.043 nan 8.290 nan 0.000 0.421 363 R N -0.032 120.428 120.500 -0.066 0.000 2.105 363 R HA -0.161 4.179 4.340 -0.000 0.000 0.239 363 R C 1.941 178.214 176.300 -0.045 0.000 1.135 363 R CA 1.792 57.860 56.100 -0.054 0.000 0.967 363 R CB -0.198 30.071 30.300 -0.052 0.000 0.861 363 R HN 0.516 nan 8.270 nan 0.000 0.442 364 E N -0.411 119.758 120.200 -0.051 0.000 2.274 364 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 364 E C 0.289 176.869 176.600 -0.034 0.000 0.996 364 E CA 0.717 57.094 56.400 -0.039 0.000 0.840 364 E CB 0.386 30.060 29.700 -0.044 0.000 0.772 364 E HN 0.202 nan 8.360 nan 0.000 0.491 365 Q N -0.633 119.143 119.800 -0.039 0.000 3.316 365 Q HA 0.096 4.436 4.340 -0.000 0.000 0.295 365 Q C -2.142 173.838 176.000 -0.034 0.000 0.805 365 Q CA -1.058 54.725 55.803 -0.032 0.000 0.914 365 Q CB 1.337 30.056 28.738 -0.032 0.000 1.514 365 Q HN 0.059 nan 8.270 nan 0.000 0.387 366 P HA -0.171 nan 4.420 nan 0.000 0.223 366 P C 0.516 177.800 177.300 -0.028 0.000 1.144 366 P CA 1.144 64.224 63.100 -0.033 0.000 0.783 366 P CB 0.598 32.278 31.700 -0.033 0.000 0.771 367 E N -0.773 119.413 120.200 -0.023 0.000 2.474 367 E HA 0.092 4.442 4.350 -0.000 0.000 0.195 367 E C 0.732 177.322 176.600 -0.017 0.000 1.039 367 E CA 0.018 56.407 56.400 -0.019 0.000 0.881 367 E CB -0.215 29.476 29.700 -0.016 0.000 0.970 367 E HN 0.096 nan 8.360 nan 0.000 0.486 368 K N 1.516 121.904 120.400 -0.020 0.000 2.339 368 K HA 0.063 4.383 4.320 -0.000 0.000 0.286 368 K C -0.333 176.257 176.600 -0.018 0.000 1.050 368 K CA -0.038 56.238 56.287 -0.019 0.000 0.956 368 K CB 0.556 33.043 32.500 -0.022 0.000 0.990 368 K HN 0.064 nan 8.250 nan 0.000 0.475 369 E N 3.315 123.507 120.200 -0.013 0.000 2.316 369 E HA 0.013 4.363 4.350 -0.000 0.000 0.275 369 E C -0.865 175.729 176.600 -0.010 0.000 1.029 369 E CA 0.270 56.664 56.400 -0.010 0.000 0.871 369 E CB 0.784 30.481 29.700 -0.005 0.000 1.022 369 E HN 0.425 nan 8.360 nan 0.000 0.418 370 Q N 3.129 122.925 119.800 -0.007 0.000 2.295 370 Q HA 0.268 4.608 4.340 -0.000 0.000 0.268 370 Q C -1.749 174.256 176.000 0.008 0.000 1.010 370 Q CA -0.790 55.009 55.803 -0.007 0.000 0.856 370 Q CB 1.676 30.404 28.738 -0.017 0.000 1.349 370 Q HN 0.343 nan 8.270 nan 0.000 0.412 371 L N 4.507 125.738 121.223 0.013 0.000 2.283 371 L HA 0.463 4.803 4.340 -0.000 0.000 0.281 371 L C -1.888 175.001 176.870 0.032 0.000 1.033 371 L CA -0.350 54.517 54.840 0.046 0.000 0.848 371 L CB 0.677 42.761 42.059 0.041 0.000 1.226 371 L HN 0.442 nan 8.230 nan 0.000 0.429 372 L N 5.578 126.838 121.223 0.061 0.000 2.331 372 L HA 0.663 5.003 4.340 -0.000 0.000 0.275 372 L C -0.421 176.504 176.870 0.093 0.000 1.022 372 L CA -0.716 54.150 54.840 0.043 0.000 0.812 372 L CB 2.030 44.104 42.059 0.024 0.000 1.257 372 L HN 0.261 nan 8.230 nan 0.000 0.435 373 V N 3.011 122.954 119.914 0.049 0.000 2.482 373 V HA 0.472 4.591 4.120 -0.000 0.000 0.295 373 V C -0.317 175.816 176.094 0.064 0.000 1.026 373 V CA -0.683 61.663 62.300 0.076 0.000 0.856 373 V CB 2.306 34.146 31.823 0.028 0.000 1.001 373 V HN 0.442 nan 8.190 nan 0.000 0.424 374 V N 3.984 123.945 119.914 0.078 0.000 2.472 374 V HA 0.424 4.544 4.120 -0.000 0.000 0.290 374 V C 0.137 176.268 176.094 0.063 0.000 1.037 374 V CA -0.690 61.650 62.300 0.067 0.000 0.908 374 V CB 2.028 33.887 31.823 0.059 0.000 0.985 374 V HN 0.857 nan 8.190 nan 0.000 0.454 375 N N 3.703 122.431 118.700 0.046 0.000 2.406 375 N HA 0.222 4.962 4.740 -0.000 0.000 0.251 375 N C -0.719 174.801 175.510 0.016 0.000 1.069 375 N CA -0.312 52.753 53.050 0.026 0.000 0.947 375 N CB 0.889 39.367 38.487 -0.014 0.000 1.111 375 N HN 0.539 nan 8.380 nan 0.000 0.497 376 L N 3.720 124.961 121.223 0.030 0.000 2.389 376 L HA 0.187 4.527 4.340 -0.000 0.000 0.265 376 L C 1.351 178.241 176.870 0.034 0.000 1.167 376 L CA 0.111 54.970 54.840 0.032 0.000 1.045 376 L CB -0.318 41.762 42.059 0.034 0.000 1.351 376 L HN 0.647 nan 8.230 nan 0.000 0.419 377 S N 1.016 116.721 115.700 0.009 0.000 2.500 377 S HA 0.211 4.680 4.470 -0.000 0.000 0.239 377 S C 0.835 175.525 174.600 0.150 0.000 0.989 377 S CA 0.369 58.579 58.200 0.017 0.000 0.951 377 S CB -0.317 62.772 63.200 -0.184 0.000 0.759 377 S HN 0.684 nan 8.310 nan 0.000 0.523 378 G N -0.295 108.564 108.800 0.100 0.000 2.523 378 G HA2 0.527 4.486 3.960 -0.000 0.000 0.291 378 G HA3 0.527 4.486 3.960 -0.000 0.000 0.291 378 G C -1.509 173.430 174.900 0.065 0.000 1.450 378 G CA -1.223 43.934 45.100 0.096 0.000 0.790 378 G HN 0.221 nan 8.290 nan 0.000 0.496 379 R N -0.917 119.612 120.500 0.049 0.000 2.531 379 R HA 0.508 4.848 4.340 -0.000 0.000 0.273 379 R C 1.301 177.638 176.300 0.061 0.000 1.070 379 R CA 0.629 56.748 56.100 0.033 0.000 1.112 379 R CB 1.058 31.365 30.300 0.012 0.000 1.049 379 R HN 0.614 nan 8.270 nan 0.000 0.508 380 G N 1.204 110.043 108.800 0.066 0.000 3.277 380 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.243 380 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.243 380 G C 0.332 175.325 174.900 0.155 0.000 1.107 380 G CA -0.199 45.001 45.100 0.167 0.000 0.771 380 G HN 0.648 nan 8.290 nan 0.000 0.544 381 D N 1.226 121.661 120.400 0.058 0.000 2.172 381 D HA -0.171 4.469 4.640 -0.000 0.000 0.196 381 D C 2.082 178.372 176.300 -0.015 0.000 0.999 381 D CA 0.946 54.953 54.000 0.012 0.000 0.856 381 D CB 0.117 40.901 40.800 -0.027 0.000 0.934 381 D HN 0.361 nan 8.370 nan 0.000 0.453 382 K N 0.554 120.956 120.400 0.003 0.000 2.074 382 K HA -0.157 4.162 4.320 -0.000 0.000 0.209 382 K C 0.954 177.561 176.600 0.012 0.000 1.048 382 K CA 1.420 57.703 56.287 -0.008 0.000 0.926 382 K CB 0.182 32.697 32.500 0.024 0.000 0.713 382 K HN 0.085 nan 8.250 nan 0.000 0.444 383 D N 0.386 120.829 120.400 0.072 0.000 2.339 383 D HA -0.022 4.618 4.640 -0.000 0.000 0.217 383 D C 1.535 177.879 176.300 0.074 0.000 1.050 383 D CA 0.094 54.128 54.000 0.056 0.000 0.856 383 D CB 0.290 41.095 40.800 0.009 0.000 0.922 383 D HN 0.185 nan 8.370 nan 0.000 0.518 384 I N 0.457 121.098 120.570 0.118 0.000 2.264 384 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 384 I C 2.213 178.513 176.117 0.305 0.000 1.111 384 I CA 1.134 62.539 61.300 0.174 0.000 1.382 384 I CB -0.982 37.056 38.000 0.063 0.000 1.060 384 I HN 0.070 nan 8.210 nan 0.000 0.418 385 F N 0.997 120.994 119.950 0.079 0.000 2.128 385 F HA -0.186 4.340 4.527 -0.000 0.000 0.295 385 F C 2.705 178.560 175.800 0.091 0.000 1.100 385 F CA 1.034 59.098 58.000 0.107 0.000 1.260 385 F CB -0.332 38.714 39.000 0.075 0.000 1.009 385 F HN 0.045 nan 8.300 nan 0.000 0.476 386 T N 0.250 114.943 114.554 0.232 0.000 2.652 386 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 386 T C 1.991 176.708 174.700 0.028 0.000 1.039 386 T CA 1.427 63.581 62.100 0.091 0.000 1.153 386 T CB -0.561 68.327 68.868 0.033 0.000 0.863 386 T HN -0.009 nan 8.240 nan 0.000 0.428 387 V N 0.986 120.880 119.914 -0.033 0.000 2.490 387 V HA -0.173 3.947 4.120 -0.000 0.000 0.250 387 V C 2.250 178.374 176.094 0.052 0.000 1.061 387 V CA 1.886 64.128 62.300 -0.097 0.000 1.064 387 V CB -0.732 30.898 31.823 -0.323 0.000 0.670 387 V HN 0.558 nan 8.190 nan 0.000 0.461 388 H N 0.895 119.987 119.070 0.037 0.000 2.293 388 H HA -0.071 4.485 4.556 -0.000 0.000 0.300 388 H C 1.154 176.491 175.328 0.014 0.000 1.082 388 H CA 1.479 57.559 56.048 0.053 0.000 1.308 388 H CB -0.352 29.471 29.762 0.101 0.000 1.375 388 H HN 0.442 nan 8.280 nan 0.000 0.495 389 D N 0.000 120.290 120.400 -0.184 0.000 6.856 389 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 389 D CA 0.000 53.853 54.000 -0.244 0.000 0.868 389 D CB 0.000 40.723 40.800 -0.128 0.000 0.688 389 D HN 0.000 nan 8.370 nan 0.000 0.683