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 2trs_1_B DATA FIRST_RESID 3 DATA SEQUENCE TLLNPYFGEF GGMYVPQILM PALNQLEEAF VRAQKDPEFQ AQFADLLKNY DATA SEQUENCE AGRPTALTKC QNITAGTRTT LYLKREDLLH GGAHTTNQVL GQALLAKRMG DATA SEQUENCE KSEIIAETGA GQHGVASALA SALLGLKCRI YMGAKDVERQ SPNVFRMRLM DATA SEQUENCE GAEVIPVHSG SATLKDACNE ALRDWSGSYE TAHYMLGTAA GPHPYPTIVR DATA SEQUENCE EFQRMIGEET KAQILDKEGR LPDAVIACVG GGSNAIGMFA DFINDTSVGL DATA SEQUENCE IGVEPGGHGI ETGEHGAPLK HGRVGIYFGM KAPMMQTADG QIEESYSISA DATA SEQUENCE GLDFPSVGPQ HAYLNSIGRA DYVSITDDEA LEAFKTLCRH EGIIPALESS DATA SEQUENCE HALAHALKMM REQPEKEQLL VVNLSGRGDK DIFTVHDIL 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 0.000 174.691 174.700 -0.015 0.000 1.109 3 T CA 0.000 62.083 62.100 -0.029 0.000 1.349 3 T CB 0.000 68.811 68.868 -0.096 0.000 0.612 4 L N 2.612 123.848 121.223 0.021 0.000 2.162 4 L HA 0.267 4.606 4.340 -0.001 0.000 0.205 4 L C 0.375 177.260 176.870 0.025 0.000 1.086 4 L CA 0.830 55.681 54.840 0.019 0.000 0.778 4 L CB 0.004 42.080 42.059 0.029 0.000 0.928 4 L HN 0.364 nan 8.230 nan 0.000 0.446 5 L N -0.256 121.007 121.223 0.067 0.000 2.331 5 L HA 0.305 4.644 4.340 -0.001 0.000 0.275 5 L C -0.065 176.766 176.870 -0.065 0.000 1.022 5 L CA -0.648 54.228 54.840 0.059 0.000 0.812 5 L CB 0.489 42.648 42.059 0.166 0.000 1.257 5 L HN 0.011 nan 8.230 nan 0.000 0.435 6 N N 3.525 122.149 118.700 -0.127 0.000 2.454 6 N HA 0.100 4.839 4.740 -0.001 0.000 0.260 6 N C -1.999 173.222 175.510 -0.481 0.000 1.218 6 N CA -0.919 51.981 53.050 -0.250 0.000 0.904 6 N CB 0.973 39.347 38.487 -0.188 0.000 1.065 6 N HN 0.309 nan 8.380 nan 0.000 0.462 7 P HA 0.124 nan 4.420 nan 0.000 0.249 7 P C -0.976 175.935 177.300 -0.648 0.000 1.229 7 P CA 0.603 63.199 63.100 -0.839 0.000 0.788 7 P CB 0.016 31.275 31.700 -0.736 0.000 1.072 8 Y N -1.231 118.781 120.300 -0.481 0.000 2.499 8 Y HA 0.510 5.059 4.550 -0.001 0.000 0.347 8 Y C -0.304 175.202 175.900 -0.657 0.000 0.987 8 Y CA -0.926 56.960 58.100 -0.356 0.000 1.044 8 Y CB 1.549 39.883 38.460 -0.209 0.000 1.245 8 Y HN -0.307 nan 8.280 nan 0.000 0.461 9 F N 2.023 121.990 119.950 0.029 0.000 2.430 9 F HA 0.494 5.020 4.527 -0.001 0.000 0.362 9 F C 0.925 176.549 175.800 -0.293 0.000 1.103 9 F CA -0.213 57.611 58.000 -0.292 0.000 1.045 9 F CB 1.074 40.025 39.000 -0.082 0.000 1.276 9 F HN 0.790 nan 8.300 nan 0.000 0.444 10 G N 3.360 111.920 108.800 -0.400 0.000 2.665 10 G HA2 -0.409 3.550 3.960 -0.001 0.000 0.326 10 G HA3 -0.409 3.550 3.960 -0.001 0.000 0.326 10 G C 1.061 175.968 174.900 0.013 0.000 1.231 10 G CA 0.889 45.979 45.100 -0.017 0.000 0.992 10 G HN 0.767 nan 8.290 nan 0.000 0.549 11 E N 0.059 120.183 120.200 -0.126 0.000 2.474 11 E HA 0.444 4.793 4.350 -0.001 0.000 0.195 11 E C 0.040 176.590 176.600 -0.083 0.000 1.039 11 E CA -0.379 55.877 56.400 -0.239 0.000 0.881 11 E CB 0.081 29.499 29.700 -0.469 0.000 0.970 11 E HN 0.345 nan 8.360 nan 0.000 0.486 12 F N 0.692 120.866 119.950 0.373 0.000 2.425 12 F HA 0.683 5.209 4.527 -0.001 0.000 0.331 12 F C 1.128 177.063 175.800 0.225 0.000 1.085 12 F CA 0.299 58.483 58.000 0.306 0.000 1.028 12 F CB 2.029 41.189 39.000 0.267 0.000 1.177 12 F HN 0.128 nan 8.300 nan 0.000 0.487 13 G N 0.255 109.204 108.800 0.250 0.000 2.225 13 G HA2 0.476 4.435 3.960 -0.001 0.000 0.203 13 G HA3 0.476 4.435 3.960 -0.001 0.000 0.203 13 G C -0.186 174.526 174.900 -0.312 0.000 1.335 13 G CA 0.113 45.138 45.100 -0.126 0.000 1.183 13 G HN 1.717 nan 8.290 nan 0.000 0.488 14 G N -0.897 107.407 108.800 -0.826 0.000 2.632 14 G HA2 0.318 4.277 3.960 -0.001 0.000 0.224 14 G HA3 0.318 4.277 3.960 -0.001 0.000 0.224 14 G C 0.053 174.859 174.900 -0.156 0.000 1.341 14 G CA 0.676 45.435 45.100 -0.568 0.000 0.880 14 G HN 1.779 nan 8.290 nan 0.000 0.566 15 M N -0.619 118.847 119.600 -0.222 0.000 2.073 15 M HA 0.353 4.832 4.480 -0.001 0.000 0.218 15 M C -1.403 174.781 176.300 -0.193 0.000 0.949 15 M CA -0.268 54.956 55.300 -0.126 0.000 0.722 15 M CB 1.489 34.011 32.600 -0.129 0.000 1.762 15 M HN 0.392 nan 8.290 nan 0.000 0.348 16 Y N 2.111 122.395 120.300 -0.028 0.000 2.817 16 Y HA 0.418 4.968 4.550 -0.001 0.000 0.339 16 Y C 0.400 176.277 175.900 -0.039 0.000 1.281 16 Y CA -0.848 57.244 58.100 -0.013 0.000 1.564 16 Y CB 0.067 38.539 38.460 0.021 0.000 1.628 16 Y HN 0.413 nan 8.280 nan 0.000 0.489 17 V N -0.981 118.935 119.914 0.003 0.000 2.715 17 V HA 0.682 4.801 4.120 -0.001 0.000 0.310 17 V C -2.400 173.660 176.094 -0.057 0.000 1.054 17 V CA -3.444 58.836 62.300 -0.034 0.000 0.928 17 V CB 1.419 33.201 31.823 -0.068 0.000 1.007 17 V HN 0.182 nan 8.190 nan 0.000 0.437 18 P HA -0.046 nan 4.420 nan 0.000 0.261 18 P C 0.658 177.884 177.300 -0.123 0.000 1.158 18 P CA 0.592 63.644 63.100 -0.080 0.000 0.758 18 P CB 0.399 32.047 31.700 -0.087 0.000 0.763 19 Q N 3.755 123.490 119.800 -0.108 0.000 2.217 19 Q HA -0.209 4.131 4.340 -0.001 0.000 0.209 19 Q C 1.616 177.510 176.000 -0.177 0.000 0.988 19 Q CA 1.571 57.300 55.803 -0.123 0.000 0.878 19 Q CB -0.717 27.968 28.738 -0.088 0.000 0.909 19 Q HN 0.642 nan 8.270 nan 0.000 0.424 20 I N -0.834 119.610 120.570 -0.210 0.000 2.454 20 I HA -0.226 3.943 4.170 -0.001 0.000 0.254 20 I C 1.196 176.971 176.117 -0.570 0.000 1.156 20 I CA 0.986 62.096 61.300 -0.317 0.000 1.433 20 I CB 0.146 37.988 38.000 -0.263 0.000 1.082 20 I HN 0.273 nan 8.210 nan 0.000 0.432 21 L N -0.034 120.881 121.223 -0.513 0.000 2.558 21 L HA -0.026 4.313 4.340 -0.001 0.000 0.225 21 L C 2.258 178.884 176.870 -0.407 0.000 1.128 21 L CA -0.080 54.380 54.840 -0.634 0.000 0.868 21 L CB -0.274 41.484 42.059 -0.501 0.000 1.006 21 L HN 0.267 nan 8.230 nan 0.000 0.454 22 M N 0.032 119.464 119.600 -0.281 0.000 2.213 22 M HA -0.087 4.392 4.480 -0.001 0.000 0.263 22 M C -0.317 175.893 176.300 -0.149 0.000 1.062 22 M CA 1.805 56.997 55.300 -0.180 0.000 1.105 22 M CB -1.674 30.842 32.600 -0.141 0.000 1.385 22 M HN 0.078 nan 8.290 nan 0.000 0.417 23 P HA 0.018 nan 4.420 nan 0.000 0.218 23 P C 1.338 178.607 177.300 -0.052 0.000 1.152 23 P CA 1.538 64.588 63.100 -0.083 0.000 0.826 23 P CB -0.180 31.488 31.700 -0.053 0.000 0.790 24 A N 0.006 122.762 122.820 -0.105 0.000 1.892 24 A HA -0.207 4.113 4.320 -0.001 0.000 0.218 24 A C 2.204 179.826 177.584 0.063 0.000 1.188 24 A CA 1.762 53.794 52.037 -0.008 0.000 0.631 24 A CB -1.778 17.058 19.000 -0.274 0.000 0.822 24 A HN 0.122 nan 8.150 nan 0.000 0.447 25 L N -0.414 120.807 121.223 -0.004 0.000 2.141 25 L HA -0.154 4.185 4.340 -0.001 0.000 0.209 25 L C 2.160 179.004 176.870 -0.042 0.000 1.094 25 L CA 1.122 55.952 54.840 -0.016 0.000 0.763 25 L CB -0.529 41.503 42.059 -0.046 0.000 0.908 25 L HN 0.445 nan 8.230 nan 0.000 0.437 26 N N -0.462 118.219 118.700 -0.031 0.000 2.409 26 N HA -0.171 4.568 4.740 -0.001 0.000 0.179 26 N C 1.783 177.285 175.510 -0.014 0.000 1.032 26 N CA 0.633 53.669 53.050 -0.022 0.000 0.898 26 N CB 0.110 38.583 38.487 -0.024 0.000 0.971 26 N HN 0.496 nan 8.380 nan 0.000 0.441 27 Q N 0.953 120.753 119.800 0.000 0.000 2.046 27 Q HA -0.106 4.234 4.340 -0.001 0.000 0.200 27 Q C 2.118 178.117 176.000 -0.002 0.000 0.975 27 Q CA 0.904 56.714 55.803 0.011 0.000 0.836 27 Q CB -0.007 28.757 28.738 0.044 0.000 0.896 27 Q HN 0.173 nan 8.270 nan 0.000 0.428 28 L N 1.333 122.553 121.223 -0.004 0.000 2.083 28 L HA -0.148 4.191 4.340 -0.001 0.000 0.209 28 L C 2.172 179.003 176.870 -0.065 0.000 1.083 28 L CA 2.039 56.850 54.840 -0.049 0.000 0.752 28 L CB -0.509 41.499 42.059 -0.085 0.000 0.899 28 L HN 0.325 nan 8.230 nan 0.000 0.433 29 E N -0.623 119.533 120.200 -0.073 0.000 2.106 29 E HA -0.239 4.110 4.350 -0.001 0.000 0.192 29 E C 1.918 178.533 176.600 0.024 0.000 0.984 29 E CA 1.311 57.687 56.400 -0.039 0.000 0.806 29 E CB 0.010 29.691 29.700 -0.030 0.000 0.750 29 E HN 0.677 nan 8.360 nan 0.000 0.458 30 E N 0.113 120.311 120.200 -0.004 0.000 2.047 30 E HA -0.156 4.194 4.350 -0.001 0.000 0.191 30 E C 2.076 178.651 176.600 -0.042 0.000 0.987 30 E CA 0.803 57.192 56.400 -0.017 0.000 0.799 30 E CB -0.125 29.564 29.700 -0.019 0.000 0.752 30 E HN 0.299 nan 8.360 nan 0.000 0.449 31 A N 1.242 124.036 122.820 -0.044 0.000 1.892 31 A HA -0.238 4.082 4.320 -0.001 0.000 0.218 31 A C 2.024 179.533 177.584 -0.126 0.000 1.188 31 A CA 1.505 53.493 52.037 -0.083 0.000 0.631 31 A CB -0.860 18.095 19.000 -0.074 0.000 0.822 31 A HN 0.359 nan 8.150 nan 0.000 0.447 32 F N 0.626 120.445 119.950 -0.217 0.000 2.102 32 F HA -0.147 4.379 4.527 -0.001 0.000 0.298 32 F C 2.268 177.938 175.800 -0.217 0.000 1.105 32 F CA 1.999 59.844 58.000 -0.259 0.000 1.239 32 F CB -0.461 38.377 39.000 -0.271 0.000 0.991 32 F HN 0.022 nan 8.300 nan 0.000 0.474 33 V N 2.264 122.038 119.914 -0.234 0.000 2.343 33 V HA -0.308 3.811 4.120 -0.001 0.000 0.247 33 V C 2.605 178.527 176.094 -0.285 0.000 1.051 33 V CA 2.367 64.495 62.300 -0.287 0.000 1.036 33 V CB -0.890 30.892 31.823 -0.069 0.000 0.654 33 V HN 0.458 nan 8.190 nan 0.000 0.451 34 R N 1.230 121.601 120.500 -0.215 0.000 2.073 34 R HA -0.001 4.338 4.340 -0.001 0.000 0.229 34 R C 2.263 178.423 176.300 -0.233 0.000 1.120 34 R CA 1.493 57.489 56.100 -0.172 0.000 0.967 34 R CB -0.806 29.424 30.300 -0.117 0.000 0.862 34 R HN 0.345 nan 8.270 nan 0.000 0.436 35 A N 1.506 124.097 122.820 -0.381 0.000 1.908 35 A HA -0.158 4.161 4.320 -0.001 0.000 0.218 35 A C 2.136 179.466 177.584 -0.423 0.000 1.181 35 A CA 1.287 52.978 52.037 -0.576 0.000 0.627 35 A CB -0.405 17.859 19.000 -1.227 0.000 0.818 35 A HN 0.342 nan 8.150 nan 0.000 0.445 36 Q N -0.357 119.148 119.800 -0.491 0.000 2.226 36 Q HA -0.136 4.203 4.340 -0.001 0.000 0.204 36 Q C 1.624 177.548 176.000 -0.127 0.000 0.975 36 Q CA 1.711 57.316 55.803 -0.330 0.000 0.866 36 Q CB -0.212 28.199 28.738 -0.545 0.000 0.915 36 Q HN 0.713 nan 8.270 nan 0.000 0.440 37 K N 0.320 120.643 120.400 -0.129 0.000 2.379 37 K HA -0.007 4.312 4.320 -0.001 0.000 0.194 37 K C 0.061 176.657 176.600 -0.007 0.000 1.031 37 K CA -0.042 56.214 56.287 -0.052 0.000 1.037 37 K CB 0.372 32.837 32.500 -0.059 0.000 0.824 37 K HN -0.004 nan 8.250 nan 0.000 0.516 38 D N 1.230 121.635 120.400 0.007 0.000 2.325 38 D HA 0.025 4.664 4.640 -0.001 0.000 0.251 38 D C -1.535 174.834 176.300 0.115 0.000 1.196 38 D CA -2.397 51.638 54.000 0.058 0.000 0.866 38 D CB 1.275 42.114 40.800 0.066 0.000 1.101 38 D HN -0.077 nan 8.370 nan 0.000 0.476 39 P HA -0.178 nan 4.420 nan 0.000 0.216 39 P C 0.687 178.035 177.300 0.079 0.000 1.150 39 P CA 1.083 64.227 63.100 0.073 0.000 0.837 39 P CB 0.431 32.158 31.700 0.045 0.000 0.786 40 E N -1.640 118.606 120.200 0.078 0.000 2.409 40 E HA -0.092 4.257 4.350 -0.001 0.000 0.198 40 E C 1.637 178.291 176.600 0.091 0.000 1.024 40 E CA 0.542 56.983 56.400 0.067 0.000 0.861 40 E CB -0.750 28.985 29.700 0.058 0.000 0.788 40 E HN 0.284 nan 8.360 nan 0.000 0.521 41 F N 0.582 120.543 119.950 0.019 0.000 2.220 41 F HA -0.024 4.503 4.527 -0.001 0.000 0.290 41 F C 2.195 178.040 175.800 0.075 0.000 1.080 41 F CA 0.928 58.941 58.000 0.021 0.000 1.318 41 F CB 0.158 39.153 39.000 -0.008 0.000 1.063 41 F HN -0.109 nan 8.300 nan 0.000 0.498 42 Q N 0.772 120.680 119.800 0.179 0.000 2.119 42 Q HA -0.103 4.237 4.340 -0.001 0.000 0.201 42 Q C 2.375 178.390 176.000 0.025 0.000 0.972 42 Q CA 1.420 57.309 55.803 0.143 0.000 0.847 42 Q CB -0.631 28.219 28.738 0.186 0.000 0.903 42 Q HN 0.510 nan 8.270 nan 0.000 0.433 43 A N 0.610 123.435 122.820 0.008 0.000 1.883 43 A HA -0.241 4.078 4.320 -0.001 0.000 0.217 43 A C 2.050 179.598 177.584 -0.060 0.000 1.186 43 A CA 1.722 53.746 52.037 -0.021 0.000 0.624 43 A CB -0.607 18.389 19.000 -0.007 0.000 0.822 43 A HN 0.431 nan 8.150 nan 0.000 0.444 44 Q N -2.196 117.545 119.800 -0.097 0.000 2.119 44 Q HA -0.130 4.210 4.340 -0.001 0.000 0.201 44 Q C 1.911 177.832 176.000 -0.132 0.000 0.972 44 Q CA 1.275 57.002 55.803 -0.126 0.000 0.847 44 Q CB -0.197 28.445 28.738 -0.160 0.000 0.903 44 Q HN 0.681 nan 8.270 nan 0.000 0.433 45 F N 0.786 120.463 119.950 -0.455 0.000 2.102 45 F HA -0.135 4.392 4.527 -0.001 0.000 0.298 45 F C 2.100 177.764 175.800 -0.226 0.000 1.105 45 F CA 1.337 59.068 58.000 -0.449 0.000 1.239 45 F CB -0.820 37.815 39.000 -0.608 0.000 0.991 45 F HN 0.036 nan 8.300 nan 0.000 0.474 46 A N -0.322 122.361 122.820 -0.228 0.000 1.902 46 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 46 A C 2.254 179.735 177.584 -0.171 0.000 1.181 46 A CA 1.809 53.695 52.037 -0.252 0.000 0.623 46 A CB -1.240 17.677 19.000 -0.139 0.000 0.818 46 A HN 0.514 nan 8.150 nan 0.000 0.443 47 D N -0.441 119.894 120.400 -0.109 0.000 2.104 47 D HA -0.167 4.473 4.640 -0.001 0.000 0.194 47 D C 1.805 178.073 176.300 -0.053 0.000 0.994 47 D CA 1.508 55.467 54.000 -0.068 0.000 0.830 47 D CB -0.058 40.711 40.800 -0.053 0.000 0.959 47 D HN 0.254 nan 8.370 nan 0.000 0.452 48 L N 0.760 121.950 121.223 -0.056 0.000 2.201 48 L HA -0.059 4.280 4.340 -0.001 0.000 0.212 48 L C 2.419 179.297 176.870 0.013 0.000 1.105 48 L CA 0.889 55.735 54.840 0.010 0.000 0.775 48 L CB -0.413 41.652 42.059 0.011 0.000 0.913 48 L HN 0.128 nan 8.230 nan 0.000 0.440 49 L N -1.246 119.895 121.223 -0.137 0.000 2.095 49 L HA -0.173 4.166 4.340 -0.001 0.000 0.204 49 L C 2.514 179.332 176.870 -0.087 0.000 1.080 49 L CA 1.136 55.882 54.840 -0.156 0.000 0.759 49 L CB -0.411 41.442 42.059 -0.343 0.000 0.914 49 L HN 0.209 nan 8.230 nan 0.000 0.439 50 K N 0.712 121.061 120.400 -0.085 0.000 2.007 50 K HA -0.125 4.194 4.320 -0.001 0.000 0.206 50 K C 1.513 178.096 176.600 -0.028 0.000 1.047 50 K CA 1.964 58.217 56.287 -0.056 0.000 0.937 50 K CB 0.036 32.502 32.500 -0.058 0.000 0.718 50 K HN 0.319 nan 8.250 nan 0.000 0.438 51 N N -1.360 117.338 118.700 -0.003 0.000 2.373 51 N HA -0.033 4.706 4.740 -0.001 0.000 0.181 51 N C 0.905 176.459 175.510 0.073 0.000 1.082 51 N CA 0.151 53.212 53.050 0.019 0.000 0.885 51 N CB 0.276 38.774 38.487 0.018 0.000 0.977 51 N HN 0.194 nan 8.380 nan 0.000 0.462 52 Y N 0.380 120.651 120.300 -0.049 0.000 2.559 52 Y HA 0.457 5.006 4.550 -0.001 0.000 0.279 52 Y C 1.935 177.825 175.900 -0.018 0.000 1.117 52 Y CA 0.249 58.323 58.100 -0.042 0.000 1.263 52 Y CB -0.024 38.432 38.460 -0.006 0.000 1.230 52 Y HN -0.023 nan 8.280 nan 0.000 0.528 53 A N -0.365 122.408 122.820 -0.078 0.000 1.997 53 A HA 0.445 4.764 4.320 -0.001 0.000 0.212 53 A C 1.537 179.080 177.584 -0.069 0.000 1.178 53 A CA 0.839 52.821 52.037 -0.092 0.000 0.698 53 A CB -0.781 18.215 19.000 -0.007 0.000 0.842 53 A HN 0.907 nan 8.150 nan 0.000 0.458 54 G N -0.619 108.145 108.800 -0.059 0.000 2.392 54 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.215 54 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.215 54 G C -0.130 174.749 174.900 -0.034 0.000 1.097 54 G CA 0.163 45.233 45.100 -0.050 0.000 0.840 54 G HN 0.717 nan 8.290 nan 0.000 0.492 55 R N 0.483 120.959 120.500 -0.041 0.000 2.540 55 R HA 0.737 5.076 4.340 -0.001 0.000 0.287 55 R C -2.242 174.035 176.300 -0.037 0.000 0.980 55 R CA -1.684 54.392 56.100 -0.039 0.000 0.966 55 R CB 0.954 31.216 30.300 -0.065 0.000 1.106 55 R HN 0.115 nan 8.270 nan 0.000 0.480 56 P HA 0.142 nan 4.420 nan 0.000 0.275 56 P C -0.931 176.366 177.300 -0.004 0.000 1.227 56 P CA -0.378 62.712 63.100 -0.015 0.000 0.781 56 P CB 1.167 32.860 31.700 -0.012 0.000 0.906 57 T N -0.667 113.891 114.554 0.007 0.000 2.899 57 T HA 0.652 5.001 4.350 -0.001 0.000 0.284 57 T C 0.320 175.036 174.700 0.026 0.000 1.004 57 T CA -0.828 61.282 62.100 0.018 0.000 1.043 57 T CB 0.779 69.665 68.868 0.028 0.000 1.013 57 T HN 0.415 nan 8.240 nan 0.000 0.518 58 A N 1.104 123.942 122.820 0.031 0.000 2.313 58 A HA 0.615 4.934 4.320 -0.001 0.000 0.261 58 A C -0.304 177.316 177.584 0.060 0.000 1.090 58 A CA -0.747 51.314 52.037 0.041 0.000 0.807 58 A CB 0.024 19.048 19.000 0.040 0.000 1.055 58 A HN 0.876 nan 8.150 nan 0.000 0.492 59 L N 0.980 122.249 121.223 0.077 0.000 2.353 59 L HA 0.409 4.748 4.340 -0.001 0.000 0.270 59 L C -0.150 176.839 176.870 0.199 0.000 1.003 59 L CA 0.264 55.175 54.840 0.118 0.000 0.862 59 L CB 1.245 43.339 42.059 0.058 0.000 1.221 59 L HN 0.634 nan 8.230 nan 0.000 0.430 60 T N 4.233 118.894 114.554 0.178 0.000 2.794 60 T HA 0.185 4.535 4.350 -0.001 0.000 0.296 60 T C -0.023 174.742 174.700 0.108 0.000 0.949 60 T CA -0.204 61.975 62.100 0.132 0.000 1.101 60 T CB 0.477 69.382 68.868 0.061 0.000 0.905 60 T HN 0.450 nan 8.240 nan 0.000 0.516 61 K N 2.771 123.140 120.400 -0.053 0.000 2.276 61 K HA 0.254 4.573 4.320 -0.001 0.000 0.283 61 K C -0.434 176.019 176.600 -0.247 0.000 1.044 61 K CA -0.654 55.351 56.287 -0.469 0.000 0.944 61 K CB 0.310 32.463 32.500 -0.579 0.000 1.012 61 K HN 0.600 nan 8.250 nan 0.000 0.472 62 C N 4.460 123.619 119.300 -0.236 0.000 2.632 62 C HA 0.088 4.547 4.460 -0.001 0.000 0.415 62 C C 0.832 175.751 174.990 -0.119 0.000 1.332 62 C CA -0.464 58.478 59.018 -0.127 0.000 1.874 62 C CB 0.065 27.748 27.740 -0.095 0.000 2.596 62 C HN 0.885 nan 8.230 nan 0.000 0.590 63 Q N 1.702 121.458 119.800 -0.073 0.000 2.246 63 Q HA 0.135 4.475 4.340 -0.001 0.000 0.222 63 Q C 1.123 177.098 176.000 -0.042 0.000 0.851 63 Q CA 0.468 56.232 55.803 -0.065 0.000 0.945 63 Q CB 0.097 28.802 28.738 -0.056 0.000 1.122 63 Q HN 0.637 nan 8.270 nan 0.000 0.508 64 N N 0.188 118.877 118.700 -0.020 0.000 2.557 64 N HA 0.127 4.866 4.740 -0.001 0.000 0.217 64 N C 1.728 177.269 175.510 0.052 0.000 1.062 64 N CA 0.713 53.759 53.050 -0.005 0.000 0.863 64 N CB 0.390 38.870 38.487 -0.011 0.000 1.390 64 N HN 0.319 nan 8.380 nan 0.000 0.445 65 I N 0.645 121.270 120.570 0.091 0.000 2.361 65 I HA -0.116 4.054 4.170 -0.001 0.000 0.251 65 I C 1.529 177.670 176.117 0.040 0.000 1.133 65 I CA 1.498 62.862 61.300 0.107 0.000 1.413 65 I CB -1.113 36.900 38.000 0.021 0.000 1.073 65 I HN -0.038 nan 8.210 nan 0.000 0.424 66 T N -0.347 114.207 114.554 0.001 0.000 3.252 66 T HA 0.501 4.851 4.350 -0.001 0.000 0.250 66 T C 0.844 175.537 174.700 -0.012 0.000 1.123 66 T CA 0.053 62.145 62.100 -0.014 0.000 1.006 66 T CB -0.611 68.236 68.868 -0.035 0.000 0.992 66 T HN 0.430 nan 8.240 nan 0.000 0.547 67 A N 0.645 123.462 122.820 -0.005 0.000 2.488 67 A HA 0.559 4.878 4.320 -0.001 0.000 0.249 67 A C 1.629 179.206 177.584 -0.012 0.000 1.083 67 A CA 0.127 52.155 52.037 -0.015 0.000 0.768 67 A CB -0.904 18.082 19.000 -0.023 0.000 1.017 67 A HN 1.384 nan 8.150 nan 0.000 0.496 68 G N 1.524 110.315 108.800 -0.015 0.000 2.157 68 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.239 68 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.239 68 G C 0.457 175.350 174.900 -0.012 0.000 0.982 68 G CA 1.051 46.144 45.100 -0.012 0.000 0.650 68 G HN 2.242 nan 8.290 nan 0.000 0.527 69 T N -3.439 111.106 114.554 -0.013 0.000 2.858 69 T HA 0.739 5.088 4.350 -0.001 0.000 0.285 69 T C 0.545 175.236 174.700 -0.015 0.000 1.052 69 T CA -0.588 61.504 62.100 -0.014 0.000 1.009 69 T CB 1.656 70.515 68.868 -0.016 0.000 1.241 69 T HN 0.139 nan 8.240 nan 0.000 0.542 70 R N 0.067 120.559 120.500 -0.014 0.000 2.633 70 R HA 0.265 4.604 4.340 -0.001 0.000 0.348 70 R C -0.290 176.003 176.300 -0.011 0.000 1.100 70 R CA -0.336 55.757 56.100 -0.012 0.000 1.068 70 R CB 0.376 30.671 30.300 -0.008 0.000 1.351 70 R HN 0.562 nan 8.270 nan 0.000 0.575 71 T N 1.717 116.262 114.554 -0.016 0.000 2.729 71 T HA 0.132 4.481 4.350 -0.001 0.000 0.296 71 T C 0.258 174.947 174.700 -0.018 0.000 0.928 71 T CA 0.226 62.317 62.100 -0.015 0.000 1.045 71 T CB 1.452 70.307 68.868 -0.022 0.000 0.902 71 T HN -0.014 nan 8.240 nan 0.000 0.500 72 T N 4.684 119.234 114.554 -0.006 0.000 2.743 72 T HA 0.410 4.759 4.350 -0.001 0.000 0.293 72 T C -0.336 174.358 174.700 -0.009 0.000 0.945 72 T CA -0.576 61.508 62.100 -0.025 0.000 1.030 72 T CB 0.500 69.382 68.868 0.024 0.000 0.912 72 T HN 0.272 nan 8.240 nan 0.000 0.483 73 L N 5.234 126.408 121.223 -0.082 0.000 2.294 73 L HA 0.517 4.856 4.340 -0.001 0.000 0.283 73 L C -1.384 175.422 176.870 -0.107 0.000 1.015 73 L CA -0.680 54.139 54.840 -0.035 0.000 0.831 73 L CB 0.258 42.296 42.059 -0.035 0.000 1.217 73 L HN 0.582 nan 8.230 nan 0.000 0.420 74 Y N 4.542 124.846 120.300 0.007 0.000 2.453 74 Y HA 0.651 5.200 4.550 -0.001 0.000 0.326 74 Y C -0.486 175.426 175.900 0.020 0.000 1.186 74 Y CA -0.788 57.321 58.100 0.015 0.000 1.200 74 Y CB 1.522 39.995 38.460 0.022 0.000 1.247 74 Y HN 0.343 nan 8.280 nan 0.000 0.482 75 L N 2.345 123.699 121.223 0.219 0.000 2.381 75 L HA 0.406 4.745 4.340 -0.001 0.000 0.274 75 L C -0.746 176.200 176.870 0.126 0.000 0.988 75 L CA -1.095 53.823 54.840 0.129 0.000 0.824 75 L CB 1.662 43.767 42.059 0.076 0.000 1.263 75 L HN 0.448 nan 8.230 nan 0.000 0.410 76 K N 3.117 123.580 120.400 0.104 0.000 2.248 76 K HA 0.378 4.697 4.320 -0.001 0.000 0.281 76 K C -0.043 176.602 176.600 0.075 0.000 1.054 76 K CA -0.239 56.102 56.287 0.091 0.000 0.903 76 K CB 0.663 33.219 32.500 0.093 0.000 1.077 76 K HN 0.211 nan 8.250 nan 0.000 0.474 77 R N 4.093 124.634 120.500 0.067 0.000 4.556 77 R HA 0.044 4.383 4.340 -0.001 0.000 0.197 77 R C -0.116 176.216 176.300 0.054 0.000 1.791 77 R CA -0.034 56.099 56.100 0.055 0.000 1.526 77 R CB -0.070 30.259 30.300 0.047 0.000 1.410 77 R HN 0.688 nan 8.270 nan 0.000 0.826 78 E N 0.918 121.158 120.200 0.067 0.000 2.347 78 E HA -0.143 4.206 4.350 -0.001 0.000 0.196 78 E C 1.154 177.798 176.600 0.074 0.000 1.008 78 E CA 0.753 57.202 56.400 0.081 0.000 0.852 78 E CB 0.178 29.950 29.700 0.120 0.000 0.783 78 E HN 0.512 nan 8.360 nan 0.000 0.505 79 D N 0.530 120.969 120.400 0.065 0.000 2.265 79 D HA -0.192 4.448 4.640 -0.001 0.000 0.208 79 D C 1.563 177.886 176.300 0.038 0.000 0.977 79 D CA 0.626 54.659 54.000 0.054 0.000 0.871 79 D CB -0.349 40.478 40.800 0.045 0.000 0.925 79 D HN 0.259 nan 8.370 nan 0.000 0.485 80 L N 0.095 121.337 121.223 0.033 0.000 2.612 80 L HA 0.226 4.565 4.340 -0.001 0.000 0.230 80 L C 1.032 177.914 176.870 0.019 0.000 1.140 80 L CA -0.251 54.603 54.840 0.023 0.000 0.896 80 L CB -0.011 42.058 42.059 0.018 0.000 1.065 80 L HN -0.009 nan 8.230 nan 0.000 0.447 81 L N -0.317 120.920 121.223 0.023 0.000 2.399 81 L HA 0.201 4.540 4.340 -0.001 0.000 0.266 81 L C 0.482 177.365 176.870 0.022 0.000 1.114 81 L CA -0.679 54.171 54.840 0.016 0.000 0.804 81 L CB 0.849 42.914 42.059 0.010 0.000 1.146 81 L HN 0.072 nan 8.230 nan 0.000 0.451 82 H N 1.572 120.574 119.070 -0.114 0.000 3.125 82 H HA 0.155 4.711 4.556 -0.001 0.000 0.310 82 H C 0.838 176.093 175.328 -0.122 0.000 0.980 82 H CA 0.680 56.630 56.048 -0.163 0.000 1.422 82 H CB 0.520 30.085 29.762 -0.328 0.000 1.432 82 H HN 0.711 nan 8.280 nan 0.000 0.577 83 G N 2.773 111.396 108.800 -0.294 0.000 2.308 83 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.221 83 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.221 83 G C 1.053 175.894 174.900 -0.097 0.000 1.032 83 G CA 0.506 45.441 45.100 -0.276 0.000 0.623 83 G HN 1.817 nan 8.290 nan 0.000 0.506 84 G N -0.801 107.970 108.800 -0.048 0.000 2.145 84 G HA2 0.496 4.455 3.960 -0.001 0.000 0.176 84 G HA3 0.496 4.455 3.960 -0.001 0.000 0.176 84 G C 0.421 175.332 174.900 0.018 0.000 1.013 84 G CA 0.860 45.961 45.100 0.001 0.000 0.689 84 G HN 2.700 nan 8.290 nan 0.000 0.506 85 A N -0.946 121.878 122.820 0.006 0.000 2.550 85 A HA 0.640 4.960 4.320 -0.001 0.000 0.295 85 A C 0.823 178.403 177.584 -0.006 0.000 1.001 85 A CA 0.544 52.606 52.037 0.043 0.000 0.660 85 A CB -0.301 18.709 19.000 0.017 0.000 1.308 85 A HN 1.506 nan 8.150 nan 0.000 0.426 86 H N 0.824 119.907 119.070 0.021 0.000 2.466 86 H HA -0.193 4.362 4.556 -0.001 0.000 0.297 86 H C 1.680 177.031 175.328 0.039 0.000 1.113 86 H CA 2.604 58.670 56.048 0.030 0.000 1.273 86 H CB -1.354 28.426 29.762 0.031 0.000 1.371 86 H HN 0.933 nan 8.280 nan 0.000 0.528 87 T N -1.024 113.094 114.554 -0.727 0.000 2.685 87 T HA -0.228 4.122 4.350 -0.001 0.000 0.268 87 T C 1.977 176.601 174.700 -0.127 0.000 1.034 87 T CA 2.240 64.085 62.100 -0.426 0.000 1.149 87 T CB -1.305 67.389 68.868 -0.291 0.000 0.860 87 T HN 0.414 nan 8.240 nan 0.000 0.449 88 T N 2.372 116.861 114.554 -0.108 0.000 2.760 88 T HA -0.170 4.180 4.350 -0.001 0.000 0.269 88 T C 1.972 176.697 174.700 0.042 0.000 1.047 88 T CA 1.510 63.587 62.100 -0.038 0.000 1.139 88 T CB -0.545 68.281 68.868 -0.070 0.000 0.855 88 T HN 0.520 nan 8.240 nan 0.000 0.471 89 N N 0.881 119.621 118.700 0.066 0.000 2.142 89 N HA -0.105 4.634 4.740 -0.001 0.000 0.186 89 N C 2.032 177.694 175.510 0.254 0.000 1.023 89 N CA 0.977 54.108 53.050 0.135 0.000 0.852 89 N CB -0.357 38.215 38.487 0.141 0.000 0.998 89 N HN 0.560 nan 8.380 nan 0.000 0.424 90 Q N 1.263 121.204 119.800 0.235 0.000 2.083 90 Q HA -0.035 4.304 4.340 -0.001 0.000 0.198 90 Q C 1.896 178.033 176.000 0.229 0.000 0.969 90 Q CA 0.973 56.962 55.803 0.311 0.000 0.838 90 Q CB 0.056 28.947 28.738 0.256 0.000 0.900 90 Q HN 0.054 nan 8.270 nan 0.000 0.436 91 V N 1.413 121.417 119.914 0.151 0.000 2.407 91 V HA -0.258 3.861 4.120 -0.001 0.000 0.248 91 V C 2.417 178.568 176.094 0.095 0.000 1.055 91 V CA 1.168 63.527 62.300 0.099 0.000 1.049 91 V CB -0.509 31.323 31.823 0.014 0.000 0.662 91 V HN 0.283 nan 8.190 nan 0.000 0.455 92 L N 0.891 122.191 121.223 0.128 0.000 2.083 92 L HA -0.056 4.284 4.340 -0.001 0.000 0.209 92 L C 2.535 179.405 176.870 -0.001 0.000 1.083 92 L CA 2.299 57.219 54.840 0.133 0.000 0.752 92 L CB -1.604 40.600 42.059 0.241 0.000 0.899 92 L HN 0.354 nan 8.230 nan 0.000 0.433 93 G N -1.977 106.668 108.800 -0.258 0.000 2.408 93 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.217 93 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.217 93 G C 1.557 176.383 174.900 -0.123 0.000 1.150 93 G CA 0.252 44.726 45.100 -1.043 0.000 0.776 93 G HN 0.405 nan 8.290 nan 0.000 0.542 94 Q N -0.230 119.685 119.800 0.191 0.000 2.230 94 Q HA 0.137 4.476 4.340 -0.001 0.000 0.202 94 Q C 2.865 179.018 176.000 0.255 0.000 0.963 94 Q CA 0.815 56.828 55.803 0.350 0.000 0.866 94 Q CB -0.046 28.921 28.738 0.382 0.000 0.931 94 Q HN 0.496 nan 8.270 nan 0.000 0.452 95 A N 0.353 123.267 122.820 0.158 0.000 1.935 95 A HA -0.048 4.271 4.320 -0.001 0.000 0.214 95 A C 1.944 179.589 177.584 0.101 0.000 1.178 95 A CA 0.530 52.641 52.037 0.124 0.000 0.640 95 A CB -0.335 18.706 19.000 0.069 0.000 0.825 95 A HN 0.250 nan 8.150 nan 0.000 0.447 96 L N -0.519 120.761 121.223 0.095 0.000 2.046 96 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 96 L C 2.537 179.551 176.870 0.240 0.000 1.077 96 L CA 0.926 55.853 54.840 0.145 0.000 0.747 96 L CB -0.610 41.495 42.059 0.077 0.000 0.896 96 L HN 0.356 nan 8.230 nan 0.000 0.432 97 L N -0.195 121.170 121.223 0.237 0.000 2.042 97 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 97 L C 2.915 179.761 176.870 -0.040 0.000 1.076 97 L CA 1.314 56.190 54.840 0.060 0.000 0.749 97 L CB -0.624 41.448 42.059 0.021 0.000 0.893 97 L HN 0.280 nan 8.230 nan 0.000 0.432 98 A N 1.290 124.081 122.820 -0.049 0.000 1.883 98 A HA -0.266 4.053 4.320 -0.001 0.000 0.217 98 A C 2.187 179.784 177.584 0.021 0.000 1.186 98 A CA 2.288 54.292 52.037 -0.055 0.000 0.624 98 A CB -0.437 18.638 19.000 0.125 0.000 0.822 98 A HN 0.545 nan 8.150 nan 0.000 0.444 99 K N -0.373 120.057 120.400 0.050 0.000 2.217 99 K HA -0.021 4.298 4.320 -0.001 0.000 0.202 99 K C 1.972 178.596 176.600 0.041 0.000 1.051 99 K CA 1.231 57.545 56.287 0.046 0.000 0.952 99 K CB -0.242 32.284 32.500 0.044 0.000 0.736 99 K HN 0.375 nan 8.250 nan 0.000 0.453 100 R N 0.760 121.289 120.500 0.048 0.000 2.148 100 R HA 0.074 4.414 4.340 -0.001 0.000 0.227 100 R C 1.263 177.569 176.300 0.010 0.000 1.103 100 R CA 1.253 57.376 56.100 0.038 0.000 0.983 100 R CB -0.088 30.240 30.300 0.046 0.000 0.874 100 R HN 0.309 nan 8.270 nan 0.000 0.451 101 M N -0.076 119.523 119.600 -0.001 0.000 2.571 101 M HA 0.169 4.648 4.480 -0.001 0.000 0.235 101 M C 0.665 176.976 176.300 0.020 0.000 1.216 101 M CA 0.497 55.797 55.300 -0.000 0.000 0.979 101 M CB 0.979 33.569 32.600 -0.016 0.000 1.616 101 M HN 0.390 nan 8.290 nan 0.000 0.469 102 G N 1.635 110.449 108.800 0.023 0.000 2.233 102 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.270 102 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.270 102 G C 0.119 175.043 174.900 0.040 0.000 1.011 102 G CA 0.396 45.513 45.100 0.028 0.000 0.762 102 G HN 0.455 nan 8.290 nan 0.000 0.511 103 K N -0.390 120.043 120.400 0.055 0.000 2.090 103 K HA 0.586 4.906 4.320 -0.001 0.000 0.250 103 K C 1.226 177.872 176.600 0.077 0.000 1.004 103 K CA 0.211 56.548 56.287 0.083 0.000 0.919 103 K CB 1.288 33.866 32.500 0.129 0.000 1.045 103 K HN 0.483 nan 8.250 nan 0.000 0.471 104 S N -0.882 114.869 115.700 0.084 0.000 2.733 104 S HA 0.137 4.606 4.470 -0.001 0.000 0.270 104 S C -0.081 174.558 174.600 0.064 0.000 1.062 104 S CA -0.523 57.714 58.200 0.062 0.000 1.256 104 S CB 0.474 63.700 63.200 0.044 0.000 1.187 104 S HN 0.581 nan 8.310 nan 0.000 0.666 105 E N 0.235 120.488 120.200 0.088 0.000 2.320 105 E HA 0.756 5.105 4.350 -0.001 0.000 0.264 105 E C -1.764 174.897 176.600 0.102 0.000 0.923 105 E CA -0.838 55.610 56.400 0.080 0.000 0.796 105 E CB 1.810 31.563 29.700 0.088 0.000 1.262 105 E HN 0.148 nan 8.360 nan 0.000 0.428 106 I N 1.574 122.186 120.570 0.070 0.000 2.619 106 I HA 0.360 4.529 4.170 -0.001 0.000 0.292 106 I C -1.396 174.746 176.117 0.042 0.000 1.100 106 I CA -0.306 61.022 61.300 0.047 0.000 1.043 106 I CB 1.707 39.717 38.000 0.016 0.000 1.239 106 I HN 0.404 nan 8.210 nan 0.000 0.420 107 I N 5.344 125.950 120.570 0.060 0.000 2.562 107 I HA 0.914 5.084 4.170 -0.001 0.000 0.301 107 I C -0.111 176.116 176.117 0.183 0.000 1.003 107 I CA -0.278 61.114 61.300 0.154 0.000 1.127 107 I CB 1.861 40.012 38.000 0.251 0.000 1.304 107 I HN 0.647 nan 8.210 nan 0.000 0.446 108 A N 3.582 126.527 122.820 0.208 0.000 2.599 108 A HA 0.846 5.166 4.320 -0.001 0.000 0.290 108 A C -1.646 176.102 177.584 0.272 0.000 1.101 108 A CA -0.573 51.583 52.037 0.198 0.000 0.674 108 A CB 1.793 20.817 19.000 0.039 0.000 1.277 108 A HN 0.609 nan 8.150 nan 0.000 0.419 109 E N 0.236 120.585 120.200 0.249 0.000 2.343 109 E HA 0.810 5.159 4.350 -0.001 0.000 0.270 109 E C -1.208 175.470 176.600 0.131 0.000 0.895 109 E CA -0.687 55.830 56.400 0.196 0.000 0.767 109 E CB 1.896 31.690 29.700 0.156 0.000 1.248 109 E HN 0.687 nan 8.360 nan 0.000 0.440 110 T N 0.049 114.646 114.554 0.070 0.000 2.932 110 T HA 0.634 4.984 4.350 -0.001 0.000 0.318 110 T C -0.155 174.547 174.700 0.004 0.000 1.265 110 T CA 0.093 62.216 62.100 0.038 0.000 1.036 110 T CB 1.341 70.233 68.868 0.040 0.000 1.209 110 T HN 0.543 nan 8.240 nan 0.000 0.484 111 G N 0.907 109.697 108.800 -0.017 0.000 2.868 111 G HA2 0.435 4.394 3.960 -0.001 0.000 0.201 111 G HA3 0.435 4.394 3.960 -0.001 0.000 0.201 111 G C 1.426 176.322 174.900 -0.007 0.000 1.130 111 G CA 0.630 45.720 45.100 -0.016 0.000 0.777 111 G HN 0.905 nan 8.290 nan 0.000 0.680 112 A N -0.029 122.788 122.820 -0.005 0.000 2.206 112 A HA 0.438 4.757 4.320 -0.001 0.000 0.211 112 A C 2.100 179.690 177.584 0.011 0.000 1.158 112 A CA 1.499 53.541 52.037 0.008 0.000 0.761 112 A CB -0.600 18.412 19.000 0.020 0.000 0.801 112 A HN 1.770 nan 8.150 nan 0.000 0.473 113 G N -1.452 107.351 108.800 0.004 0.000 2.253 113 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.251 113 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.251 113 G C 1.028 175.920 174.900 -0.014 0.000 0.998 113 G CA 0.887 45.984 45.100 -0.005 0.000 0.621 113 G HN 0.460 nan 8.290 nan 0.000 0.524 114 Q N -0.212 119.586 119.800 -0.003 0.000 2.224 114 Q HA 0.080 4.419 4.340 -0.001 0.000 0.203 114 Q C 1.906 177.884 176.000 -0.037 0.000 0.970 114 Q CA 2.276 58.066 55.803 -0.021 0.000 0.865 114 Q CB -0.326 28.410 28.738 -0.005 0.000 0.922 114 Q HN 0.861 nan 8.270 nan 0.000 0.445 115 H N -1.818 117.190 119.070 -0.103 0.000 2.497 115 H HA 0.198 4.753 4.556 -0.001 0.000 0.282 115 H C 1.648 176.914 175.328 -0.103 0.000 1.003 115 H CA 1.214 57.187 56.048 -0.124 0.000 1.307 115 H CB -0.083 29.595 29.762 -0.140 0.000 1.437 115 H HN 0.253 nan 8.280 nan 0.000 0.544 116 G N 0.322 109.050 108.800 -0.120 0.000 2.459 116 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.217 116 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.217 116 G C 1.721 176.516 174.900 -0.174 0.000 1.183 116 G CA 1.272 46.283 45.100 -0.148 0.000 0.776 116 G HN 0.343 nan 8.290 nan 0.000 0.552 117 V N 1.625 121.461 119.914 -0.131 0.000 2.287 117 V HA -0.146 3.973 4.120 -0.001 0.000 0.248 117 V C 3.339 179.342 176.094 -0.151 0.000 1.053 117 V CA 2.130 64.359 62.300 -0.118 0.000 1.027 117 V CB -0.881 30.891 31.823 -0.085 0.000 0.646 117 V HN 0.484 nan 8.190 nan 0.000 0.447 118 A N -0.834 121.874 122.820 -0.186 0.000 2.067 118 A HA -0.159 4.160 4.320 -0.001 0.000 0.219 118 A C 2.431 179.896 177.584 -0.199 0.000 1.158 118 A CA 2.021 53.945 52.037 -0.188 0.000 0.661 118 A CB -0.429 18.463 19.000 -0.181 0.000 0.801 118 A HN 0.526 nan 8.150 nan 0.000 0.452 119 S N -0.223 115.301 115.700 -0.293 0.000 2.348 119 S HA 0.107 4.576 4.470 -0.001 0.000 0.219 119 S C 2.403 176.917 174.600 -0.143 0.000 1.033 119 S CA 0.849 58.896 58.200 -0.254 0.000 0.974 119 S CB -0.531 62.459 63.200 -0.349 0.000 0.868 119 S HN 0.790 nan 8.310 nan 0.000 0.459 120 A N 2.364 125.103 122.820 -0.136 0.000 1.884 120 A HA -0.196 4.124 4.320 -0.001 0.000 0.219 120 A C 2.229 179.781 177.584 -0.053 0.000 1.197 120 A CA 2.171 54.153 52.037 -0.091 0.000 0.637 120 A CB -1.088 17.855 19.000 -0.094 0.000 0.827 120 A HN 0.553 nan 8.150 nan 0.000 0.450 121 L N -2.195 119.002 121.223 -0.044 0.000 2.056 121 L HA 0.199 4.538 4.340 -0.001 0.000 0.207 121 L C 2.477 179.382 176.870 0.059 0.000 1.078 121 L CA 2.084 56.942 54.840 0.030 0.000 0.749 121 L CB -1.144 40.933 42.059 0.030 0.000 0.901 121 L HN 0.198 nan 8.230 nan 0.000 0.433 122 A N -0.134 122.701 122.820 0.026 0.000 1.969 122 A HA -0.091 4.228 4.320 -0.001 0.000 0.218 122 A C 2.399 179.973 177.584 -0.015 0.000 1.169 122 A CA 1.711 53.759 52.037 0.018 0.000 0.635 122 A CB -0.864 18.146 19.000 0.017 0.000 0.810 122 A HN 0.536 nan 8.150 nan 0.000 0.445 123 S N 0.099 115.786 115.700 -0.021 0.000 2.343 123 S HA -0.066 4.403 4.470 -0.001 0.000 0.219 123 S C 2.391 176.978 174.600 -0.021 0.000 1.033 123 S CA 1.285 59.474 58.200 -0.019 0.000 1.014 123 S CB -0.601 62.583 63.200 -0.027 0.000 0.915 123 S HN 0.810 nan 8.310 nan 0.000 0.435 124 A N 1.405 124.215 122.820 -0.017 0.000 1.908 124 A HA -0.119 4.201 4.320 -0.001 0.000 0.218 124 A C 2.169 179.737 177.584 -0.028 0.000 1.181 124 A CA 1.698 53.728 52.037 -0.012 0.000 0.627 124 A CB -0.842 18.163 19.000 0.008 0.000 0.818 124 A HN 0.414 nan 8.150 nan 0.000 0.445 125 L N -1.035 120.159 121.223 -0.050 0.000 1.994 125 L HA -0.095 4.244 4.340 -0.001 0.000 0.208 125 L C 1.752 178.555 176.870 -0.111 0.000 1.071 125 L CA 1.800 56.561 54.840 -0.132 0.000 0.745 125 L CB -0.293 41.592 42.059 -0.289 0.000 0.892 125 L HN 0.258 nan 8.230 nan 0.000 0.431 126 L N 0.023 121.199 121.223 -0.079 0.000 2.592 126 L HA 0.358 4.697 4.340 -0.001 0.000 0.227 126 L C 1.519 178.372 176.870 -0.028 0.000 1.127 126 L CA 0.965 55.772 54.840 -0.055 0.000 0.884 126 L CB -1.314 40.722 42.059 -0.038 0.000 1.065 126 L HN 0.571 nan 8.230 nan 0.000 0.457 127 G N 0.104 108.890 108.800 -0.023 0.000 2.142 127 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.225 127 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.225 127 G C 0.113 175.012 174.900 -0.001 0.000 1.015 127 G CA 0.029 45.122 45.100 -0.012 0.000 0.716 127 G HN 0.272 nan 8.290 nan 0.000 0.508 128 L N -0.007 121.217 121.223 0.002 0.000 2.344 128 L HA 0.655 4.994 4.340 -0.001 0.000 0.272 128 L C 0.291 177.165 176.870 0.006 0.000 1.035 128 L CA -1.293 53.555 54.840 0.014 0.000 0.807 128 L CB 1.281 43.355 42.059 0.025 0.000 1.237 128 L HN -0.077 nan 8.230 nan 0.000 0.442 129 K N 0.994 121.401 120.400 0.012 0.000 2.110 129 K HA 0.495 4.815 4.320 -0.001 0.000 0.263 129 K C -0.898 175.700 176.600 -0.003 0.000 0.975 129 K CA -0.466 55.821 56.287 0.000 0.000 0.895 129 K CB 1.970 34.473 32.500 0.004 0.000 1.060 129 K HN 0.597 nan 8.250 nan 0.000 0.448 130 C N 3.170 122.454 119.300 -0.025 0.000 2.446 130 C HA 0.562 5.022 4.460 -0.001 0.000 0.329 130 C C -0.914 174.033 174.990 -0.070 0.000 1.166 130 C CA -0.663 58.331 59.018 -0.041 0.000 1.341 130 C CB 0.383 28.091 27.740 -0.053 0.000 1.970 130 C HN 0.966 nan 8.230 nan 0.000 0.452 131 R N 5.384 125.838 120.500 -0.076 0.000 2.562 131 R HA 0.890 5.229 4.340 -0.001 0.000 0.298 131 R C -1.447 174.729 176.300 -0.207 0.000 0.961 131 R CA -0.722 55.283 56.100 -0.158 0.000 0.881 131 R CB 1.391 31.596 30.300 -0.159 0.000 1.159 131 R HN 0.655 nan 8.270 nan 0.000 0.450 132 I N 2.067 122.451 120.570 -0.310 0.000 2.785 132 I HA 0.400 4.570 4.170 -0.001 0.000 0.302 132 I C -1.090 174.754 176.117 -0.454 0.000 1.069 132 I CA -1.253 59.903 61.300 -0.242 0.000 1.045 132 I CB 2.162 40.074 38.000 -0.146 0.000 1.236 132 I HN 0.561 nan 8.210 nan 0.000 0.429 133 Y N 5.247 125.548 120.300 0.002 0.000 2.393 133 Y HA 0.692 5.241 4.550 -0.001 0.000 0.341 133 Y C -0.119 175.770 175.900 -0.018 0.000 0.988 133 Y CA -0.602 57.491 58.100 -0.013 0.000 1.078 133 Y CB 2.027 40.489 38.460 0.005 0.000 1.203 133 Y HN 0.365 nan 8.280 nan 0.000 0.453 134 M N 1.802 121.450 119.600 0.080 0.000 2.421 134 M HA 0.710 5.189 4.480 -0.001 0.000 0.287 134 M C -0.982 175.333 176.300 0.024 0.000 1.183 134 M CA -0.527 54.795 55.300 0.038 0.000 0.916 134 M CB 2.069 34.667 32.600 -0.003 0.000 1.701 134 M HN 0.807 nan 8.290 nan 0.000 0.470 135 G N 1.253 110.069 108.800 0.028 0.000 2.371 135 G HA2 0.577 4.536 3.960 -0.001 0.000 0.326 135 G HA3 0.577 4.536 3.960 -0.001 0.000 0.326 135 G C 0.642 175.568 174.900 0.043 0.000 1.127 135 G CA -0.085 45.033 45.100 0.030 0.000 0.885 135 G HN 1.111 nan 8.290 nan 0.000 0.477 136 A N 1.846 124.711 122.820 0.075 0.000 1.935 136 A HA -0.269 4.050 4.320 -0.001 0.000 0.224 136 A C 2.256 179.881 177.584 0.069 0.000 1.324 136 A CA 2.739 54.838 52.037 0.103 0.000 0.686 136 A CB -0.402 18.692 19.000 0.156 0.000 0.837 136 A HN 0.588 nan 8.150 nan 0.000 0.481 137 K N -0.238 120.197 120.400 0.059 0.000 2.288 137 K HA -0.052 4.267 4.320 -0.001 0.000 0.201 137 K C 1.438 178.060 176.600 0.037 0.000 1.048 137 K CA 1.525 57.841 56.287 0.049 0.000 0.956 137 K CB -0.332 32.199 32.500 0.052 0.000 0.746 137 K HN 0.630 nan 8.250 nan 0.000 0.461 138 D N -0.446 119.972 120.400 0.031 0.000 2.123 138 D HA -0.112 4.528 4.640 -0.001 0.000 0.200 138 D C 1.816 178.127 176.300 0.019 0.000 0.976 138 D CA 1.005 55.017 54.000 0.020 0.000 0.831 138 D CB 0.087 40.895 40.800 0.014 0.000 0.974 138 D HN -0.030 nan 8.370 nan 0.000 0.469 139 V N 1.563 121.491 119.914 0.023 0.000 2.252 139 V HA -0.286 3.833 4.120 -0.001 0.000 0.249 139 V C 2.347 178.453 176.094 0.019 0.000 1.056 139 V CA 1.860 64.173 62.300 0.020 0.000 1.022 139 V CB -0.452 31.389 31.823 0.030 0.000 0.641 139 V HN 0.061 nan 8.190 nan 0.000 0.445 140 E N 0.014 120.230 120.200 0.026 0.000 2.005 140 E HA -0.199 4.150 4.350 -0.001 0.000 0.198 140 E C 2.395 179.004 176.600 0.015 0.000 1.010 140 E CA 1.488 57.901 56.400 0.021 0.000 0.825 140 E CB -0.373 29.345 29.700 0.030 0.000 0.769 140 E HN 0.436 nan 8.360 nan 0.000 0.456 141 R N -0.085 120.429 120.500 0.023 0.000 2.170 141 R HA -0.111 4.228 4.340 -0.001 0.000 0.242 141 R C 0.778 177.094 176.300 0.026 0.000 1.145 141 R CA 1.059 57.175 56.100 0.026 0.000 0.984 141 R CB 0.027 30.340 30.300 0.022 0.000 0.869 141 R HN 0.209 nan 8.270 nan 0.000 0.455 142 Q N -1.040 118.770 119.800 0.016 0.000 2.129 142 Q HA 0.221 4.560 4.340 -0.001 0.000 0.274 142 Q C 0.629 176.628 176.000 -0.002 0.000 0.854 142 Q CA -0.040 55.773 55.803 0.017 0.000 1.123 142 Q CB 1.522 30.273 28.738 0.021 0.000 1.226 142 Q HN 0.053 nan 8.270 nan 0.000 0.454 143 S N 2.028 117.710 115.700 -0.030 0.000 2.413 143 S HA -0.144 4.325 4.470 -0.001 0.000 0.237 143 S C -0.800 173.774 174.600 -0.043 0.000 1.044 143 S CA 1.419 59.594 58.200 -0.042 0.000 1.024 143 S CB -0.721 62.426 63.200 -0.089 0.000 0.829 143 S HN 0.341 nan 8.310 nan 0.000 0.475 144 P HA -0.132 nan 4.420 nan 0.000 0.216 144 P C 1.123 178.449 177.300 0.044 0.000 1.167 144 P CA 1.232 64.321 63.100 -0.019 0.000 0.914 144 P CB -0.117 31.608 31.700 0.042 0.000 0.793 145 N N -1.273 117.446 118.700 0.032 0.000 2.331 145 N HA -0.066 4.673 4.740 -0.001 0.000 0.180 145 N C 1.679 177.193 175.510 0.007 0.000 1.019 145 N CA 0.638 53.701 53.050 0.021 0.000 0.881 145 N CB -0.843 37.651 38.487 0.012 0.000 0.972 145 N HN -0.005 nan 8.380 nan 0.000 0.435 146 V N 0.283 120.207 119.914 0.016 0.000 2.287 146 V HA -0.207 3.913 4.120 -0.001 0.000 0.248 146 V C 1.879 177.949 176.094 -0.038 0.000 1.053 146 V CA 1.466 63.762 62.300 -0.007 0.000 1.027 146 V CB -0.586 31.254 31.823 0.029 0.000 0.646 146 V HN 0.156 nan 8.190 nan 0.000 0.447 147 F N 0.154 120.080 119.950 -0.040 0.000 2.416 147 F HA 0.049 4.575 4.527 -0.001 0.000 0.296 147 F C 2.509 178.295 175.800 -0.024 0.000 1.099 147 F CA 0.790 58.770 58.000 -0.032 0.000 1.427 147 F CB -0.109 38.871 39.000 -0.033 0.000 1.079 147 F HN -0.052 nan 8.300 nan 0.000 0.536 148 R N -0.409 120.163 120.500 0.120 0.000 2.096 148 R HA -0.252 4.087 4.340 -0.001 0.000 0.240 148 R C 2.199 178.487 176.300 -0.019 0.000 1.139 148 R CA 2.050 58.187 56.100 0.061 0.000 0.952 148 R CB -0.611 29.713 30.300 0.039 0.000 0.854 148 R HN 0.318 nan 8.270 nan 0.000 0.436 149 M N 0.247 119.807 119.600 -0.067 0.000 2.086 149 M HA -0.189 4.290 4.480 -0.001 0.000 0.261 149 M C 2.304 178.503 176.300 -0.167 0.000 1.067 149 M CA 1.634 56.867 55.300 -0.111 0.000 1.116 149 M CB 0.016 32.548 32.600 -0.113 0.000 1.348 149 M HN -0.121 nan 8.290 nan 0.000 0.407 150 R N 0.337 120.664 120.500 -0.289 0.000 2.080 150 R HA -0.077 4.262 4.340 -0.001 0.000 0.236 150 R C 1.904 178.032 176.300 -0.286 0.000 1.137 150 R CA 1.853 57.702 56.100 -0.419 0.000 0.943 150 R CB -1.053 28.687 30.300 -0.934 0.000 0.846 150 R HN 0.458 nan 8.270 nan 0.000 0.431 151 L N -0.330 120.780 121.223 -0.188 0.000 2.081 151 L HA -0.187 4.152 4.340 -0.001 0.000 0.212 151 L C 2.086 178.942 176.870 -0.023 0.000 1.080 151 L CA 1.345 56.171 54.840 -0.024 0.000 0.754 151 L CB -0.335 41.779 42.059 0.091 0.000 0.893 151 L HN 0.269 nan 8.230 nan 0.000 0.433 152 M N -0.396 119.182 119.600 -0.036 0.000 2.691 152 M HA 0.106 4.585 4.480 -0.001 0.000 0.227 152 M C 0.993 177.269 176.300 -0.040 0.000 1.120 152 M CA 0.608 55.895 55.300 -0.022 0.000 1.034 152 M CB -0.125 32.465 32.600 -0.016 0.000 1.675 152 M HN 0.405 nan 8.290 nan 0.000 0.514 153 G N 1.404 110.166 108.800 -0.063 0.000 2.248 153 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.263 153 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.263 153 G C -0.185 174.669 174.900 -0.077 0.000 1.082 153 G CA 0.105 45.166 45.100 -0.065 0.000 0.863 153 G HN 0.679 nan 8.290 nan 0.000 0.495 154 A N -0.393 122.365 122.820 -0.104 0.000 2.340 154 A HA 0.782 5.101 4.320 -0.001 0.000 0.331 154 A C 0.251 177.756 177.584 -0.132 0.000 1.140 154 A CA -0.554 51.418 52.037 -0.110 0.000 0.801 154 A CB 1.156 20.086 19.000 -0.117 0.000 1.234 154 A HN 0.281 nan 8.150 nan 0.000 0.469 155 E N 1.536 121.657 120.200 -0.132 0.000 2.194 155 E HA 0.323 4.673 4.350 -0.001 0.000 0.284 155 E C -1.091 175.397 176.600 -0.186 0.000 1.035 155 E CA -0.061 56.250 56.400 -0.148 0.000 0.836 155 E CB 1.198 30.816 29.700 -0.136 0.000 1.070 155 E HN 0.336 nan 8.360 nan 0.000 0.401 156 V N 7.211 127.020 119.914 -0.176 0.000 2.348 156 V HA 0.232 4.351 4.120 -0.001 0.000 0.270 156 V C 0.452 176.438 176.094 -0.179 0.000 1.037 156 V CA -0.361 61.833 62.300 -0.177 0.000 0.872 156 V CB 0.645 32.383 31.823 -0.141 0.000 1.002 156 V HN 0.519 nan 8.190 nan 0.000 0.464 157 I N 8.348 128.761 120.570 -0.261 0.000 2.297 157 I HA 0.308 4.477 4.170 -0.001 0.000 0.291 157 I C -2.320 173.725 176.117 -0.119 0.000 1.033 157 I CA -1.816 59.355 61.300 -0.216 0.000 1.253 157 I CB 1.705 39.471 38.000 -0.391 0.000 1.396 157 I HN 0.428 nan 8.210 nan 0.000 0.476 158 P HA 0.182 nan 4.420 nan 0.000 0.245 158 P C -0.175 176.883 177.300 -0.403 0.000 1.740 158 P CA -0.295 62.710 63.100 -0.158 0.000 1.125 158 P CB 0.519 32.168 31.700 -0.085 0.000 1.747 159 V N 4.894 124.684 119.914 -0.207 0.000 2.599 159 V HA 0.074 4.194 4.120 -0.001 0.000 0.300 159 V C 0.543 176.511 176.094 -0.212 0.000 1.034 159 V CA 0.645 62.825 62.300 -0.199 0.000 1.115 159 V CB -0.712 31.117 31.823 0.009 0.000 0.934 159 V HN 0.702 nan 8.190 nan 0.000 0.485 160 H N 0.604 119.710 119.070 0.060 0.000 2.980 160 H HA 0.393 4.948 4.556 -0.001 0.000 0.254 160 H C -0.789 174.564 175.328 0.040 0.000 1.406 160 H CA -0.722 55.351 56.048 0.043 0.000 1.479 160 H CB -0.664 29.120 29.762 0.036 0.000 2.097 160 H HN 0.380 nan 8.280 nan 0.000 0.658 161 S N 1.274 117.045 115.700 0.119 0.000 2.622 161 S HA 0.689 5.158 4.470 -0.001 0.000 0.283 161 S C 1.104 175.747 174.600 0.071 0.000 1.197 161 S CA -0.328 57.925 58.200 0.088 0.000 1.146 161 S CB 1.141 64.370 63.200 0.048 0.000 1.007 161 S HN 1.331 nan 8.310 nan 0.000 0.478 162 G N 2.627 111.470 108.800 0.072 0.000 2.539 162 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.256 162 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.256 162 G C 0.823 175.758 174.900 0.060 0.000 1.233 162 G CA -0.038 45.094 45.100 0.053 0.000 0.936 162 G HN 0.695 nan 8.290 nan 0.000 0.571 163 S N 1.054 116.779 115.700 0.041 0.000 2.559 163 S HA 0.189 4.659 4.470 -0.001 0.000 0.250 163 S C 1.720 176.350 174.600 0.051 0.000 0.977 163 S CA 1.873 60.095 58.200 0.038 0.000 0.958 163 S CB -1.193 62.017 63.200 0.016 0.000 0.751 163 S HN 2.450 nan 8.310 nan 0.000 0.534 164 A N 1.111 123.972 122.820 0.068 0.000 1.938 164 A HA -0.119 4.200 4.320 -0.001 0.000 0.256 164 A C 0.609 178.226 177.584 0.055 0.000 1.315 164 A CA 0.991 53.072 52.037 0.074 0.000 0.744 164 A CB -1.765 17.306 19.000 0.118 0.000 1.186 164 A HN 0.593 nan 8.150 nan 0.000 0.294 165 T N -0.928 113.653 114.554 0.045 0.000 2.665 165 T HA 0.551 4.901 4.350 -0.001 0.000 0.303 165 T C 1.054 175.778 174.700 0.039 0.000 1.334 165 T CA -0.346 61.777 62.100 0.039 0.000 1.011 165 T CB 0.781 69.670 68.868 0.035 0.000 1.573 165 T HN 0.607 nan 8.240 nan 0.000 0.492 166 L N 0.958 122.202 121.223 0.035 0.000 2.021 166 L HA -0.187 4.153 4.340 -0.001 0.000 0.215 166 L C 2.847 179.745 176.870 0.046 0.000 1.074 166 L CA 2.026 56.877 54.840 0.019 0.000 0.760 166 L CB -0.381 41.684 42.059 0.011 0.000 0.889 166 L HN 0.806 nan 8.230 nan 0.000 0.433 167 K N -0.177 120.293 120.400 0.117 0.000 2.059 167 K HA -0.264 4.055 4.320 -0.001 0.000 0.212 167 K C 1.611 178.274 176.600 0.105 0.000 1.050 167 K CA 2.269 58.644 56.287 0.147 0.000 0.927 167 K CB -0.181 32.362 32.500 0.072 0.000 0.714 167 K HN 0.489 nan 8.250 nan 0.000 0.447 168 D N -0.304 120.135 120.400 0.065 0.000 2.183 168 D HA -0.093 4.546 4.640 -0.001 0.000 0.203 168 D C 1.799 178.110 176.300 0.018 0.000 0.969 168 D CA 1.013 55.042 54.000 0.049 0.000 0.842 168 D CB 0.103 40.928 40.800 0.043 0.000 0.957 168 D HN 0.384 nan 8.370 nan 0.000 0.484 169 A N 1.038 123.873 122.820 0.024 0.000 1.855 169 A HA -0.168 4.151 4.320 -0.001 0.000 0.215 169 A C 2.562 180.140 177.584 -0.009 0.000 1.191 169 A CA 0.993 53.051 52.037 0.035 0.000 0.613 169 A CB -1.067 17.975 19.000 0.071 0.000 0.829 169 A HN 0.295 nan 8.150 nan 0.000 0.442 170 C N 0.053 119.337 119.300 -0.027 0.000 2.375 170 C HA -0.190 4.269 4.460 -0.001 0.000 0.274 170 C C 2.767 177.827 174.990 0.117 0.000 1.190 170 C CA 1.488 60.478 59.018 -0.047 0.000 1.775 170 C CB -1.482 25.969 27.740 -0.482 0.000 2.067 170 C HN 0.660 nan 8.230 nan 0.000 0.463 171 N N 0.341 119.079 118.700 0.062 0.000 2.080 171 N HA -0.096 4.643 4.740 -0.001 0.000 0.189 171 N C 1.699 177.170 175.510 -0.066 0.000 1.036 171 N CA 0.988 54.083 53.050 0.075 0.000 0.846 171 N CB -0.667 37.879 38.487 0.097 0.000 1.015 171 N HN 0.511 nan 8.380 nan 0.000 0.423 172 E N 1.207 121.296 120.200 -0.185 0.000 2.160 172 E HA -0.076 4.273 4.350 -0.001 0.000 0.195 172 E C 1.754 177.931 176.600 -0.705 0.000 0.991 172 E CA 0.659 56.798 56.400 -0.435 0.000 0.810 172 E CB -0.179 29.176 29.700 -0.576 0.000 0.742 172 E HN 0.339 nan 8.360 nan 0.000 0.466 173 A N 0.479 122.956 122.820 -0.572 0.000 1.929 173 A HA -0.064 4.255 4.320 -0.001 0.000 0.216 173 A C 2.364 179.697 177.584 -0.417 0.000 1.176 173 A CA 0.679 52.449 52.037 -0.445 0.000 0.628 173 A CB -0.472 18.464 19.000 -0.106 0.000 0.816 173 A HN 0.198 nan 8.150 nan 0.000 0.444 174 L N -0.962 120.090 121.223 -0.285 0.000 2.056 174 L HA -0.176 4.164 4.340 -0.001 0.000 0.207 174 L C 2.886 179.723 176.870 -0.055 0.000 1.078 174 L CA 1.257 56.010 54.840 -0.146 0.000 0.749 174 L CB -0.479 41.560 42.059 -0.032 0.000 0.901 174 L HN 0.397 nan 8.230 nan 0.000 0.433 175 R N -0.060 120.393 120.500 -0.078 0.000 2.097 175 R HA -0.246 4.094 4.340 -0.001 0.000 0.236 175 R C 2.089 178.382 176.300 -0.012 0.000 1.135 175 R CA 2.045 58.115 56.100 -0.049 0.000 0.934 175 R CB -0.703 29.556 30.300 -0.069 0.000 0.846 175 R HN 0.404 nan 8.270 nan 0.000 0.431 176 D N 0.107 120.495 120.400 -0.020 0.000 2.092 176 D HA -0.224 4.415 4.640 -0.001 0.000 0.193 176 D C 1.665 178.071 176.300 0.176 0.000 0.994 176 D CA 1.138 55.190 54.000 0.085 0.000 0.828 176 D CB -0.234 40.654 40.800 0.146 0.000 0.963 176 D HN 0.260 nan 8.370 nan 0.000 0.450 177 W N 1.557 122.823 121.300 -0.056 0.000 2.468 177 W HA -0.021 4.638 4.660 -0.001 0.000 0.262 177 W C 2.438 179.036 176.519 0.131 0.000 1.241 177 W CA 1.181 58.538 57.345 0.021 0.000 1.232 177 W CB -0.440 28.952 29.460 -0.113 0.000 1.124 177 W HN -0.085 nan 8.180 nan 0.000 0.597 178 S N -0.443 115.264 115.700 0.012 0.000 2.423 178 S HA -0.070 4.399 4.470 -0.001 0.000 0.231 178 S C 1.976 176.674 174.600 0.164 0.000 1.014 178 S CA 1.281 59.441 58.200 -0.068 0.000 0.965 178 S CB -0.669 62.487 63.200 -0.074 0.000 0.785 178 S HN 0.440 nan 8.310 nan 0.000 0.495 179 G N 1.445 110.328 108.800 0.138 0.000 2.473 179 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.212 179 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.212 179 G C 1.394 176.299 174.900 0.009 0.000 1.211 179 G CA 0.638 45.797 45.100 0.098 0.000 0.813 179 G HN 0.546 nan 8.290 nan 0.000 0.541 180 S N 1.024 116.769 115.700 0.075 0.000 2.507 180 S HA -0.115 4.354 4.470 -0.001 0.000 0.235 180 S C 1.914 176.521 174.600 0.012 0.000 0.988 180 S CA 1.053 59.291 58.200 0.062 0.000 0.944 180 S CB -0.641 62.687 63.200 0.214 0.000 0.762 180 S HN 0.705 nan 8.310 nan 0.000 0.526 181 Y N 2.733 122.975 120.300 -0.098 0.000 2.617 181 Y HA -0.162 4.387 4.550 -0.001 0.000 0.284 181 Y C 1.945 177.881 175.900 0.060 0.000 1.162 181 Y CA 1.052 59.067 58.100 -0.142 0.000 1.399 181 Y CB -0.844 37.175 38.460 -0.735 0.000 0.962 181 Y HN 0.406 nan 8.280 nan 0.000 0.576 182 E N 0.835 120.861 120.200 -0.290 0.000 2.415 182 E HA -0.031 4.319 4.350 -0.001 0.000 0.197 182 E C 1.272 177.866 176.600 -0.011 0.000 1.007 182 E CA 1.156 57.469 56.400 -0.145 0.000 0.890 182 E CB -0.416 29.124 29.700 -0.267 0.000 0.891 182 E HN 0.619 nan 8.360 nan 0.000 0.496 183 T N -1.183 113.385 114.554 0.023 0.000 3.071 183 T HA 0.444 4.793 4.350 -0.001 0.000 0.239 183 T C 1.142 175.930 174.700 0.148 0.000 0.997 183 T CA 0.342 62.483 62.100 0.068 0.000 1.134 183 T CB -0.113 68.780 68.868 0.042 0.000 0.928 183 T HN 0.249 nan 8.240 nan 0.000 0.453 184 A N 2.096 125.046 122.820 0.217 0.000 2.363 184 A HA 0.475 4.795 4.320 -0.001 0.000 0.270 184 A C -0.232 177.628 177.584 0.459 0.000 1.121 184 A CA -0.572 51.645 52.037 0.301 0.000 0.800 184 A CB -0.226 18.962 19.000 0.314 0.000 1.052 184 A HN 0.709 nan 8.150 nan 0.000 0.493 185 H N 1.773 120.963 119.070 0.199 0.000 2.463 185 H HA 0.378 4.934 4.556 -0.001 0.000 0.332 185 H C -1.613 173.650 175.328 -0.109 0.000 1.127 185 H CA -0.527 55.588 56.048 0.112 0.000 1.238 185 H CB 0.872 30.692 29.762 0.096 0.000 1.478 185 H HN 0.653 nan 8.280 nan 0.000 0.499 186 Y N 6.004 125.667 120.300 -1.062 0.000 2.477 186 Y HA 0.182 4.732 4.550 -0.001 0.000 0.349 186 Y C -0.531 174.789 175.900 -0.968 0.000 0.977 186 Y CA -1.102 56.365 58.100 -1.055 0.000 1.214 186 Y CB 0.360 37.901 38.460 -1.532 0.000 1.124 186 Y HN 0.599 nan 8.280 nan 0.000 0.521 187 M N 8.623 127.741 119.600 -0.803 0.000 2.497 187 M HA 0.156 4.635 4.480 -0.001 0.000 0.336 187 M C -0.671 175.174 176.300 -0.759 0.000 1.378 187 M CA -0.219 54.696 55.300 -0.643 0.000 1.375 187 M CB 0.081 32.536 32.600 -0.243 0.000 1.337 187 M HN 0.618 nan 8.290 nan 0.000 0.461 188 L N 2.018 122.496 121.223 -1.242 0.000 2.397 188 L HA 0.273 4.613 4.340 -0.001 0.000 0.271 188 L C 1.348 177.709 176.870 -0.848 0.000 1.148 188 L CA 0.149 54.248 54.840 -1.235 0.000 0.825 188 L CB 1.237 42.399 42.059 -1.495 0.000 1.117 188 L HN 0.767 nan 8.230 nan 0.000 0.456 189 G N 1.936 110.189 108.800 -0.911 0.000 2.511 189 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.217 189 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.217 189 G C 0.574 175.122 174.900 -0.586 0.000 1.133 189 G CA 0.669 45.063 45.100 -1.176 0.000 0.792 189 G HN 0.567 nan 8.290 nan 0.000 0.539 190 T N -1.620 112.688 114.554 -0.409 0.000 2.742 190 T HA 0.571 4.920 4.350 -0.001 0.000 0.282 190 T C -0.388 174.225 174.700 -0.146 0.000 1.025 190 T CA 0.141 62.101 62.100 -0.235 0.000 1.020 190 T CB 1.482 70.184 68.868 -0.277 0.000 1.317 190 T HN 0.178 nan 8.240 nan 0.000 0.538 191 A N 0.967 123.751 122.820 -0.061 0.000 3.202 191 A HA 0.735 5.054 4.320 -0.001 0.000 0.258 191 A C 0.418 178.014 177.584 0.020 0.000 1.572 191 A CA 0.193 52.213 52.037 -0.029 0.000 1.241 191 A CB -1.428 17.557 19.000 -0.025 0.000 1.127 191 A HN 1.056 nan 8.150 nan 0.000 0.648 192 A N -0.762 122.088 122.820 0.050 0.000 2.566 192 A HA 0.966 5.285 4.320 -0.001 0.000 0.291 192 A C 0.665 178.373 177.584 0.206 0.000 1.278 192 A CA -0.058 52.078 52.037 0.166 0.000 0.711 192 A CB -0.043 19.118 19.000 0.268 0.000 1.332 192 A HN 2.288 nan 8.150 nan 0.000 0.478 193 G N -1.254 107.737 108.800 0.318 0.000 2.693 193 G HA2 -0.016 3.944 3.960 -0.001 0.000 0.226 193 G HA3 -0.016 3.944 3.960 -0.001 0.000 0.226 193 G C -2.846 172.088 174.900 0.057 0.000 1.354 193 G CA -0.174 44.948 45.100 0.036 0.000 0.873 193 G HN 0.978 nan 8.290 nan 0.000 0.562 194 P HA 0.146 nan 4.420 nan 0.000 0.275 194 P C -0.011 177.336 177.300 0.079 0.000 1.228 194 P CA -0.159 62.981 63.100 0.067 0.000 0.786 194 P CB 0.535 32.253 31.700 0.030 0.000 0.927 195 H N 5.119 124.149 119.070 -0.067 0.000 2.972 195 H HA 0.004 4.559 4.556 -0.001 0.000 0.343 195 H C -1.541 173.662 175.328 -0.210 0.000 1.054 195 H CA -0.640 55.335 56.048 -0.122 0.000 1.412 195 H CB 0.643 30.310 29.762 -0.158 0.000 1.385 195 H HN 0.268 nan 8.280 nan 0.000 0.600 196 P HA -0.013 nan 4.420 nan 0.000 0.266 196 P C 0.543 177.494 177.300 -0.581 0.000 1.381 196 P CA 0.057 62.497 63.100 -1.100 0.000 0.940 196 P CB -0.057 31.010 31.700 -1.055 0.000 1.435 197 Y N 1.528 121.635 120.300 -0.321 0.000 2.128 197 Y HA -0.107 4.443 4.550 -0.001 0.000 0.284 197 Y C -0.229 175.545 175.900 -0.210 0.000 1.154 197 Y CA 1.549 59.494 58.100 -0.259 0.000 1.149 197 Y CB -2.594 35.756 38.460 -0.182 0.000 0.976 197 Y HN 0.147 nan 8.280 nan 0.000 0.505 198 P HA -0.173 nan 4.420 nan 0.000 0.217 198 P C 1.512 178.808 177.300 -0.007 0.000 1.151 198 P CA 2.692 65.820 63.100 0.045 0.000 0.849 198 P CB -0.079 31.737 31.700 0.193 0.000 0.787 199 T N -1.661 112.843 114.554 -0.084 0.000 2.937 199 T HA 0.054 4.403 4.350 -0.001 0.000 0.260 199 T C 1.767 176.203 174.700 -0.440 0.000 1.051 199 T CA 0.690 62.695 62.100 -0.159 0.000 1.141 199 T CB -0.568 68.180 68.868 -0.201 0.000 0.879 199 T HN 0.056 nan 8.240 nan 0.000 0.459 200 I N 0.859 121.014 120.570 -0.692 0.000 2.233 200 I HA -0.102 4.067 4.170 -0.001 0.000 0.243 200 I C 2.370 178.145 176.117 -0.571 0.000 1.093 200 I CA 0.864 61.539 61.300 -1.041 0.000 1.380 200 I CB -0.210 37.253 38.000 -0.896 0.000 1.067 200 I HN 0.053 nan 8.210 nan 0.000 0.413 201 V N 0.923 120.695 119.914 -0.236 0.000 2.490 201 V HA -0.261 3.859 4.120 -0.001 0.000 0.250 201 V C 2.552 178.659 176.094 0.020 0.000 1.061 201 V CA 1.727 64.002 62.300 -0.041 0.000 1.064 201 V CB -0.843 30.955 31.823 -0.041 0.000 0.670 201 V HN 0.419 nan 8.190 nan 0.000 0.461 202 R N -0.086 120.394 120.500 -0.033 0.000 2.090 202 R HA -0.109 4.231 4.340 -0.001 0.000 0.228 202 R C 2.178 178.538 176.300 0.100 0.000 1.110 202 R CA 1.146 57.261 56.100 0.025 0.000 0.973 202 R CB -0.011 30.285 30.300 -0.006 0.000 0.869 202 R HN 0.435 nan 8.270 nan 0.000 0.440 203 E N -0.084 120.159 120.200 0.073 0.000 2.216 203 E HA -0.115 4.235 4.350 -0.001 0.000 0.192 203 E C 1.363 178.270 176.600 0.511 0.000 0.988 203 E CA 0.805 57.347 56.400 0.236 0.000 0.834 203 E CB 0.014 29.871 29.700 0.262 0.000 0.772 203 E HN 0.468 nan 8.360 nan 0.000 0.479 204 F N 0.176 120.278 119.950 0.253 0.000 2.732 204 F HA 0.069 4.595 4.527 -0.001 0.000 0.303 204 F C 1.711 177.677 175.800 0.277 0.000 1.110 204 F CA -0.103 58.096 58.000 0.332 0.000 1.355 204 F CB 0.632 39.778 39.000 0.243 0.000 1.081 204 F HN -0.099 nan 8.300 nan 0.000 0.565 205 Q N -0.621 119.392 119.800 0.355 0.000 2.140 205 Q HA 0.106 4.446 4.340 -0.001 0.000 0.227 205 Q C 1.749 177.858 176.000 0.182 0.000 0.798 205 Q CA -0.098 55.847 55.803 0.237 0.000 0.987 205 Q CB 0.193 29.043 28.738 0.186 0.000 1.161 205 Q HN 0.334 nan 8.270 nan 0.000 0.480 206 R N 0.718 121.336 120.500 0.196 0.000 2.249 206 R HA -0.122 4.217 4.340 -0.001 0.000 0.230 206 R C 1.346 177.704 176.300 0.098 0.000 1.121 206 R CA 1.214 57.399 56.100 0.143 0.000 0.997 206 R CB 0.116 30.518 30.300 0.172 0.000 0.867 206 R HN 0.128 nan 8.270 nan 0.000 0.465 207 M N -0.668 118.992 119.600 0.100 0.000 2.288 207 M HA -0.015 4.464 4.480 -0.001 0.000 0.266 207 M C 1.844 178.167 176.300 0.037 0.000 1.072 207 M CA 1.254 56.583 55.300 0.047 0.000 1.132 207 M CB -0.309 32.298 32.600 0.012 0.000 1.386 207 M HN 0.017 nan 8.290 nan 0.000 0.432 208 I N 0.839 121.447 120.570 0.064 0.000 2.068 208 I HA -0.276 3.893 4.170 -0.001 0.000 0.238 208 I C 2.575 178.733 176.117 0.069 0.000 1.046 208 I CA 1.892 63.234 61.300 0.071 0.000 1.306 208 I CB -1.348 36.706 38.000 0.089 0.000 1.023 208 I HN 0.477 nan 8.210 nan 0.000 0.399 209 G N -0.010 108.832 108.800 0.069 0.000 2.443 209 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.219 209 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.219 209 G C 1.486 176.304 174.900 -0.136 0.000 1.131 209 G CA 0.419 45.541 45.100 0.036 0.000 0.775 209 G HN 0.483 nan 8.290 nan 0.000 0.547 210 E N 0.209 120.350 120.200 -0.098 0.000 2.216 210 E HA -0.012 4.337 4.350 -0.001 0.000 0.192 210 E C 2.230 178.781 176.600 -0.082 0.000 0.988 210 E CA 0.505 56.826 56.400 -0.132 0.000 0.834 210 E CB 0.051 29.711 29.700 -0.066 0.000 0.772 210 E HN 0.542 nan 8.360 nan 0.000 0.479 211 E N 0.575 120.755 120.200 -0.033 0.000 2.028 211 E HA -0.109 4.240 4.350 -0.001 0.000 0.190 211 E C 2.113 178.716 176.600 0.005 0.000 0.984 211 E CA 1.422 57.815 56.400 -0.011 0.000 0.800 211 E CB -0.029 29.674 29.700 0.004 0.000 0.758 211 E HN 0.097 nan 8.360 nan 0.000 0.448 212 T N 1.599 116.179 114.554 0.043 0.000 2.653 212 T HA -0.264 4.086 4.350 -0.001 0.000 0.268 212 T C 1.795 176.574 174.700 0.132 0.000 1.035 212 T CA 1.644 63.808 62.100 0.107 0.000 1.154 212 T CB -0.216 68.792 68.868 0.233 0.000 0.862 212 T HN 0.111 nan 8.240 nan 0.000 0.441 213 K N 0.901 121.339 120.400 0.063 0.000 2.032 213 K HA -0.116 4.204 4.320 -0.001 0.000 0.209 213 K C 2.519 179.132 176.600 0.023 0.000 1.048 213 K CA 1.462 57.776 56.287 0.044 0.000 0.927 213 K CB -0.344 31.976 32.500 -0.300 0.000 0.712 213 K HN 0.333 nan 8.250 nan 0.000 0.441 214 A N 0.909 123.719 122.820 -0.017 0.000 1.930 214 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 214 A C 2.010 179.588 177.584 -0.009 0.000 1.175 214 A CA 1.237 53.267 52.037 -0.012 0.000 0.627 214 A CB -0.365 18.625 19.000 -0.018 0.000 0.815 214 A HN 0.451 nan 8.150 nan 0.000 0.443 215 Q N -0.962 118.830 119.800 -0.013 0.000 1.990 215 Q HA -0.101 4.239 4.340 -0.001 0.000 0.200 215 Q C 2.076 178.030 176.000 -0.077 0.000 0.980 215 Q CA 1.505 57.288 55.803 -0.033 0.000 0.832 215 Q CB -0.320 28.399 28.738 -0.031 0.000 0.897 215 Q HN 0.634 nan 8.270 nan 0.000 0.427 216 I N 0.683 121.185 120.570 -0.113 0.000 2.335 216 I HA -0.277 3.892 4.170 -0.001 0.000 0.251 216 I C 1.904 177.973 176.117 -0.080 0.000 1.129 216 I CA 1.111 62.300 61.300 -0.185 0.000 1.402 216 I CB 0.080 37.986 38.000 -0.156 0.000 1.069 216 I HN 0.178 nan 8.210 nan 0.000 0.424 217 L N -0.295 120.915 121.223 -0.020 0.000 2.217 217 L HA -0.174 4.165 4.340 -0.001 0.000 0.211 217 L C 1.986 178.854 176.870 -0.004 0.000 1.107 217 L CA 1.442 56.283 54.840 0.001 0.000 0.783 217 L CB -0.457 41.613 42.059 0.019 0.000 0.919 217 L HN 0.307 nan 8.230 nan 0.000 0.442 218 D N -0.198 120.196 120.400 -0.011 0.000 2.137 218 D HA -0.143 4.496 4.640 -0.001 0.000 0.202 218 D C 2.139 178.441 176.300 0.003 0.000 0.970 218 D CA 1.152 55.151 54.000 -0.002 0.000 0.837 218 D CB 0.295 41.094 40.800 -0.002 0.000 0.981 218 D HN 0.053 nan 8.370 nan 0.000 0.475 219 K N -0.048 120.346 120.400 -0.010 0.000 1.973 219 K HA -0.056 4.263 4.320 -0.001 0.000 0.210 219 K C 1.885 178.507 176.600 0.035 0.000 1.045 219 K CA 1.036 57.334 56.287 0.018 0.000 0.937 219 K CB -0.007 32.492 32.500 -0.002 0.000 0.721 219 K HN 0.110 nan 8.250 nan 0.000 0.438 220 E N -0.690 119.515 120.200 0.009 0.000 2.447 220 E HA 0.018 4.368 4.350 -0.001 0.000 0.195 220 E C 1.021 177.635 176.600 0.024 0.000 1.028 220 E CA 0.567 56.987 56.400 0.035 0.000 0.876 220 E CB 0.799 30.516 29.700 0.028 0.000 0.885 220 E HN 0.566 nan 8.360 nan 0.000 0.500 221 G N 2.582 111.391 108.800 0.014 0.000 2.155 221 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.257 221 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.257 221 G C 0.289 175.199 174.900 0.017 0.000 0.983 221 G CA 0.911 46.020 45.100 0.016 0.000 0.676 221 G HN 0.384 nan 8.290 nan 0.000 0.528 222 R N -2.192 118.316 120.500 0.014 0.000 2.664 222 R HA 0.688 5.028 4.340 -0.001 0.000 0.266 222 R C -1.022 175.287 176.300 0.014 0.000 1.046 222 R CA -1.331 54.779 56.100 0.017 0.000 0.885 222 R CB 0.520 30.829 30.300 0.016 0.000 1.254 222 R HN 0.103 nan 8.270 nan 0.000 0.465 223 L N 2.132 123.371 121.223 0.026 0.000 2.439 223 L HA 0.420 4.759 4.340 -0.001 0.000 0.269 223 L C -1.921 174.923 176.870 -0.043 0.000 1.179 223 L CA -1.863 52.993 54.840 0.027 0.000 0.828 223 L CB -0.198 41.899 42.059 0.062 0.000 1.106 223 L HN 0.628 nan 8.230 nan 0.000 0.467 224 P HA 0.058 nan 4.420 nan 0.000 0.270 224 P C -0.140 177.080 177.300 -0.133 0.000 1.227 224 P CA -0.131 62.886 63.100 -0.138 0.000 0.788 224 P CB 0.639 32.202 31.700 -0.228 0.000 0.926 225 D N -0.679 119.665 120.400 -0.093 0.000 2.183 225 D HA 0.163 4.802 4.640 -0.001 0.000 0.205 225 D C 0.531 176.758 176.300 -0.122 0.000 0.962 225 D CA 1.062 55.011 54.000 -0.085 0.000 0.849 225 D CB 0.202 40.972 40.800 -0.048 0.000 0.978 225 D HN 0.433 nan 8.370 nan 0.000 0.488 226 A N 0.038 122.777 122.820 -0.134 0.000 2.594 226 A HA 0.569 4.888 4.320 -0.001 0.000 0.295 226 A C -1.082 176.402 177.584 -0.167 0.000 1.071 226 A CA -0.711 51.231 52.037 -0.159 0.000 0.685 226 A CB 1.673 20.615 19.000 -0.097 0.000 1.285 226 A HN -0.043 nan 8.150 nan 0.000 0.405 227 V N -0.460 119.337 119.914 -0.195 0.000 2.604 227 V HA 0.874 4.993 4.120 -0.001 0.000 0.305 227 V C -0.620 175.477 176.094 0.005 0.000 1.043 227 V CA -0.648 61.595 62.300 -0.094 0.000 0.888 227 V CB 1.205 32.956 31.823 -0.120 0.000 0.995 227 V HN 0.717 nan 8.190 nan 0.000 0.429 228 I N 3.606 124.230 120.570 0.089 0.000 2.509 228 I HA 0.927 5.097 4.170 -0.001 0.000 0.293 228 I C 0.080 176.296 176.117 0.165 0.000 1.020 228 I CA -0.756 60.617 61.300 0.122 0.000 1.088 228 I CB 2.031 40.095 38.000 0.106 0.000 1.267 228 I HN 1.032 nan 8.210 nan 0.000 0.430 229 A N 4.043 126.971 122.820 0.179 0.000 2.594 229 A HA 0.671 4.990 4.320 -0.001 0.000 0.295 229 A C -0.595 177.006 177.584 0.029 0.000 1.071 229 A CA -0.677 51.407 52.037 0.079 0.000 0.685 229 A CB 1.191 20.195 19.000 0.006 0.000 1.285 229 A HN 0.929 nan 8.150 nan 0.000 0.405 230 C N 0.190 119.482 119.300 -0.013 0.000 2.500 230 C HA 0.846 5.305 4.460 -0.001 0.000 0.367 230 C C 0.054 174.990 174.990 -0.090 0.000 1.283 230 C CA -0.583 58.421 59.018 -0.024 0.000 2.456 230 C CB 0.233 27.970 27.740 -0.005 0.000 2.457 230 C HN 0.768 nan 8.230 nan 0.000 0.632 231 V N 3.003 122.862 119.914 -0.091 0.000 2.445 231 V HA 0.532 4.652 4.120 -0.001 0.000 0.283 231 V C 0.846 176.883 176.094 -0.096 0.000 1.014 231 V CA 0.687 62.908 62.300 -0.133 0.000 0.852 231 V CB 0.833 32.571 31.823 -0.141 0.000 1.021 231 V HN 1.278 nan 8.190 nan 0.000 0.435 232 G N 3.227 111.981 108.800 -0.076 0.000 2.615 232 G HA2 0.249 4.208 3.960 -0.001 0.000 0.213 232 G HA3 0.249 4.208 3.960 -0.001 0.000 0.213 232 G C 1.168 176.116 174.900 0.080 0.000 1.215 232 G CA 1.030 46.119 45.100 -0.018 0.000 0.843 232 G HN 0.845 nan 8.290 nan 0.000 0.571 233 G N -1.771 107.050 108.800 0.035 0.000 2.727 233 G HA2 0.419 4.378 3.960 -0.001 0.000 0.207 233 G HA3 0.419 4.378 3.960 -0.001 0.000 0.207 233 G C 0.893 175.828 174.900 0.057 0.000 1.060 233 G CA 0.806 45.975 45.100 0.115 0.000 0.814 233 G HN 1.607 nan 8.290 nan 0.000 0.576 234 G N 0.300 109.095 108.800 -0.008 0.000 2.234 234 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.153 234 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.153 234 G C 1.392 176.338 174.900 0.077 0.000 1.013 234 G CA 0.921 46.047 45.100 0.043 0.000 0.712 234 G HN 1.029 nan 8.290 nan 0.000 0.491 235 S N 1.287 116.994 115.700 0.012 0.000 2.357 235 S HA -0.126 4.343 4.470 -0.001 0.000 0.221 235 S C 2.043 176.639 174.600 -0.008 0.000 1.031 235 S CA 1.873 60.090 58.200 0.029 0.000 0.982 235 S CB -0.576 62.676 63.200 0.086 0.000 0.853 235 S HN 1.000 nan 8.310 nan 0.000 0.458 236 N N 3.078 121.696 118.700 -0.136 0.000 2.188 236 N HA 0.001 4.740 4.740 -0.001 0.000 0.184 236 N C 1.775 177.149 175.510 -0.227 0.000 1.018 236 N CA 1.359 54.244 53.050 -0.275 0.000 0.858 236 N CB -0.702 37.322 38.487 -0.770 0.000 0.989 236 N HN 0.473 nan 8.380 nan 0.000 0.426 237 A N 0.455 123.099 122.820 -0.294 0.000 1.877 237 A HA -0.037 4.283 4.320 -0.001 0.000 0.216 237 A C 2.240 179.413 177.584 -0.686 0.000 1.186 237 A CA 1.353 53.048 52.037 -0.570 0.000 0.620 237 A CB -0.837 17.807 19.000 -0.594 0.000 0.822 237 A HN 0.387 nan 8.150 nan 0.000 0.443 238 I N 0.002 120.409 120.570 -0.270 0.000 2.761 238 I HA 0.004 4.173 4.170 -0.001 0.000 0.261 238 I C 2.230 178.310 176.117 -0.061 0.000 1.198 238 I CA 0.972 62.158 61.300 -0.189 0.000 1.482 238 I CB -0.489 37.414 38.000 -0.162 0.000 1.100 238 I HN 0.230 nan 8.210 nan 0.000 0.445 239 G N 0.235 109.012 108.800 -0.038 0.000 2.421 239 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.216 239 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.216 239 G C 1.580 176.523 174.900 0.072 0.000 1.171 239 G CA 1.143 46.269 45.100 0.043 0.000 0.775 239 G HN 0.351 nan 8.290 nan 0.000 0.543 240 M N 0.194 119.822 119.600 0.047 0.000 2.064 240 M HA 0.185 4.664 4.480 -0.001 0.000 0.260 240 M C 2.133 178.673 176.300 0.400 0.000 1.073 240 M CA 1.024 56.441 55.300 0.195 0.000 1.124 240 M CB -0.751 31.953 32.600 0.174 0.000 1.326 240 M HN 0.123 nan 8.290 nan 0.000 0.410 241 F N 0.725 120.795 119.950 0.199 0.000 2.171 241 F HA -0.009 4.517 4.527 -0.001 0.000 0.300 241 F C 2.528 178.453 175.800 0.208 0.000 1.090 241 F CA 0.738 58.873 58.000 0.224 0.000 1.293 241 F CB -2.269 36.827 39.000 0.160 0.000 1.013 241 F HN 0.289 nan 8.300 nan 0.000 0.486 242 A N 0.501 123.501 122.820 0.299 0.000 1.859 242 A HA -0.337 3.983 4.320 -0.001 0.000 0.218 242 A C 1.948 179.607 177.584 0.125 0.000 1.209 242 A CA 2.425 54.571 52.037 0.181 0.000 0.639 242 A CB -1.430 17.640 19.000 0.117 0.000 0.835 242 A HN 0.340 nan 8.150 nan 0.000 0.450 243 D N -2.446 117.957 120.400 0.006 0.000 2.378 243 D HA -0.034 4.605 4.640 -0.001 0.000 0.222 243 D C 0.991 177.172 176.300 -0.198 0.000 0.980 243 D CA 0.655 54.567 54.000 -0.146 0.000 0.907 243 D CB -0.132 40.486 40.800 -0.304 0.000 0.899 243 D HN 0.436 nan 8.370 nan 0.000 0.527 244 F N -0.614 119.392 119.950 0.093 0.000 2.731 244 F HA 0.294 4.821 4.527 -0.001 0.000 0.298 244 F C 1.722 177.553 175.800 0.051 0.000 1.106 244 F CA -0.213 57.824 58.000 0.062 0.000 1.329 244 F CB -0.047 38.984 39.000 0.052 0.000 1.100 244 F HN -0.023 nan 8.300 nan 0.000 0.592 245 I N 0.494 121.209 120.570 0.241 0.000 2.300 245 I HA -0.366 3.804 4.170 -0.001 0.000 0.252 245 I C 1.341 177.534 176.117 0.128 0.000 1.119 245 I CA 1.345 62.745 61.300 0.166 0.000 1.384 245 I CB -0.279 37.823 38.000 0.169 0.000 1.062 245 I HN 0.115 nan 8.210 nan 0.000 0.426 246 N N 0.390 119.164 118.700 0.124 0.000 2.383 246 N HA 0.013 4.752 4.740 -0.001 0.000 0.192 246 N C -0.476 175.091 175.510 0.095 0.000 1.141 246 N CA 0.543 53.651 53.050 0.097 0.000 0.851 246 N CB 0.010 38.547 38.487 0.083 0.000 0.976 246 N HN 0.290 nan 8.380 nan 0.000 0.465 247 D N 0.084 120.557 120.400 0.123 0.000 2.477 247 D HA 0.087 4.726 4.640 -0.001 0.000 0.239 247 D C 0.992 177.335 176.300 0.070 0.000 1.102 247 D CA -0.020 54.049 54.000 0.114 0.000 0.901 247 D CB 1.059 41.980 40.800 0.201 0.000 1.026 247 D HN 0.155 nan 8.370 nan 0.000 0.515 248 T N -1.712 112.868 114.554 0.044 0.000 2.849 248 T HA -0.192 4.158 4.350 -0.001 0.000 0.270 248 T C 1.920 176.615 174.700 -0.009 0.000 1.066 248 T CA 0.935 63.044 62.100 0.016 0.000 1.130 248 T CB -0.088 68.791 68.868 0.019 0.000 0.864 248 T HN 0.188 nan 8.240 nan 0.000 0.481 249 S N 1.262 116.960 115.700 -0.004 0.000 2.387 249 S HA -0.024 4.446 4.470 -0.001 0.000 0.230 249 S C 1.000 175.567 174.600 -0.055 0.000 1.035 249 S CA 0.450 58.638 58.200 -0.020 0.000 1.014 249 S CB -0.779 62.417 63.200 -0.005 0.000 0.836 249 S HN 0.472 nan 8.310 nan 0.000 0.466 250 V N 2.691 122.561 119.914 -0.073 0.000 2.408 250 V HA 0.539 4.659 4.120 -0.001 0.000 0.267 250 V C 1.004 176.993 176.094 -0.174 0.000 1.047 250 V CA -0.550 61.655 62.300 -0.159 0.000 0.937 250 V CB 0.394 32.071 31.823 -0.242 0.000 0.999 250 V HN 0.389 nan 8.190 nan 0.000 0.472 251 G N 4.953 113.642 108.800 -0.185 0.000 2.503 251 G HA2 0.561 4.520 3.960 -0.001 0.000 0.257 251 G HA3 0.561 4.520 3.960 -0.001 0.000 0.257 251 G C -0.761 173.950 174.900 -0.315 0.000 1.214 251 G CA -0.525 44.453 45.100 -0.205 0.000 0.839 251 G HN 0.616 nan 8.290 nan 0.000 0.559 252 L N 1.481 122.442 121.223 -0.437 0.000 2.376 252 L HA 0.486 4.825 4.340 -0.001 0.000 0.275 252 L C -0.523 175.911 176.870 -0.726 0.000 0.987 252 L CA -0.493 53.863 54.840 -0.807 0.000 0.828 252 L CB 1.909 43.260 42.059 -1.180 0.000 1.249 252 L HN 0.318 nan 8.230 nan 0.000 0.409 253 I N 2.243 122.513 120.570 -0.499 0.000 2.436 253 I HA 0.558 4.727 4.170 -0.001 0.000 0.289 253 I C 0.411 176.440 176.117 -0.146 0.000 1.010 253 I CA -0.455 60.630 61.300 -0.359 0.000 1.098 253 I CB 2.104 39.984 38.000 -0.200 0.000 1.266 253 I HN 0.605 nan 8.210 nan 0.000 0.434 254 G N 4.990 113.606 108.800 -0.308 0.000 2.400 254 G HA2 0.691 4.650 3.960 -0.001 0.000 0.333 254 G HA3 0.691 4.650 3.960 -0.001 0.000 0.333 254 G C -1.100 173.767 174.900 -0.055 0.000 1.143 254 G CA -0.438 44.643 45.100 -0.031 0.000 0.914 254 G HN 0.336 nan 8.290 nan 0.000 0.480 255 V N 1.317 121.244 119.914 0.021 0.000 2.638 255 V HA 0.487 4.607 4.120 -0.001 0.000 0.306 255 V C -0.429 175.679 176.094 0.023 0.000 1.052 255 V CA -0.784 61.519 62.300 0.005 0.000 0.885 255 V CB 1.800 33.647 31.823 0.039 0.000 0.999 255 V HN 0.841 nan 8.190 nan 0.000 0.424 256 E N 4.758 124.975 120.200 0.028 0.000 2.277 256 E HA 0.454 4.803 4.350 -0.001 0.000 0.266 256 E C -2.751 173.824 176.600 -0.041 0.000 0.901 256 E CA -2.215 54.180 56.400 -0.008 0.000 0.782 256 E CB 2.567 32.293 29.700 0.044 0.000 1.228 256 E HN 0.409 nan 8.360 nan 0.000 0.424 257 P HA -0.015 nan 4.420 nan 0.000 0.266 257 P C 0.354 177.689 177.300 0.059 0.000 1.215 257 P CA 0.232 63.249 63.100 -0.139 0.000 0.763 257 P CB 0.712 32.259 31.700 -0.255 0.000 0.806 258 G N 2.802 111.679 108.800 0.127 0.000 2.712 258 G HA2 0.205 4.165 3.960 -0.001 0.000 0.212 258 G HA3 0.205 4.165 3.960 -0.001 0.000 0.212 258 G C 0.962 175.965 174.900 0.172 0.000 1.142 258 G CA 0.578 45.754 45.100 0.126 0.000 0.789 258 G HN 0.833 nan 8.290 nan 0.000 0.535 259 G N 0.503 109.420 108.800 0.194 0.000 2.583 259 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.292 259 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.292 259 G C 0.599 175.676 174.900 0.294 0.000 1.203 259 G CA 0.536 45.803 45.100 0.279 0.000 0.987 259 G HN 0.580 nan 8.290 nan 0.000 0.554 260 H N 2.023 121.242 119.070 0.248 0.000 2.553 260 H HA 0.421 4.977 4.556 -0.001 0.000 0.269 260 H C 1.330 176.697 175.328 0.065 0.000 1.011 260 H CA 0.517 56.624 56.048 0.098 0.000 1.150 260 H CB -0.158 29.593 29.762 -0.019 0.000 1.339 260 H HN 1.609 nan 8.280 nan 0.000 0.604 261 G N 0.339 109.238 108.800 0.166 0.000 2.885 261 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.685 261 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.685 261 G C 0.298 175.197 174.900 -0.001 0.000 1.216 261 G CA -0.652 44.487 45.100 0.065 0.000 0.790 261 G HN 0.038 nan 8.290 nan 0.000 0.631 262 I N 1.662 122.141 120.570 -0.152 0.000 2.151 262 I HA -0.189 3.981 4.170 -0.001 0.000 0.243 262 I C 2.872 178.846 176.117 -0.238 0.000 1.080 262 I CA 2.476 63.526 61.300 -0.418 0.000 1.339 262 I CB -0.951 36.644 38.000 -0.676 0.000 1.039 262 I HN 0.882 nan 8.210 nan 0.000 0.409 263 E N 1.264 121.381 120.200 -0.138 0.000 2.331 263 E HA -0.216 4.133 4.350 -0.001 0.000 0.199 263 E C 1.708 178.307 176.600 -0.002 0.000 1.008 263 E CA 1.788 58.150 56.400 -0.063 0.000 0.843 263 E CB -1.104 28.570 29.700 -0.044 0.000 0.761 263 E HN 0.646 nan 8.360 nan 0.000 0.507 264 T N -3.257 111.319 114.554 0.035 0.000 3.023 264 T HA 0.255 4.604 4.350 -0.001 0.000 0.266 264 T C 1.720 176.470 174.700 0.083 0.000 1.093 264 T CA 1.091 63.230 62.100 0.064 0.000 1.129 264 T CB -0.166 68.769 68.868 0.113 0.000 0.899 264 T HN 0.402 nan 8.240 nan 0.000 0.491 265 G N 1.395 110.283 108.800 0.146 0.000 2.225 265 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.254 265 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.254 265 G C 0.028 175.003 174.900 0.123 0.000 0.988 265 G CA 0.128 45.333 45.100 0.175 0.000 0.625 265 G HN 0.628 nan 8.290 nan 0.000 0.527 266 E N 1.059 121.326 120.200 0.112 0.000 2.206 266 E HA 0.487 4.836 4.350 -0.001 0.000 0.244 266 E C 0.335 177.020 176.600 0.142 0.000 1.055 266 E CA -0.126 56.274 56.400 -0.001 0.000 0.970 266 E CB 0.025 29.604 29.700 -0.202 0.000 1.256 266 E HN 0.893 nan 8.360 nan 0.000 0.456 267 H N -2.068 117.041 119.070 0.064 0.000 2.960 267 H HA 0.746 5.302 4.556 -0.001 0.000 0.303 267 H C 0.171 175.516 175.328 0.029 0.000 1.412 267 H CA -1.368 54.718 56.048 0.063 0.000 1.227 267 H CB 1.360 31.134 29.762 0.019 0.000 1.912 267 H HN 0.131 nan 8.280 nan 0.000 0.583 268 G N -1.004 107.845 108.800 0.082 0.000 4.831 268 G HA2 0.516 4.475 3.960 -0.001 0.000 0.231 268 G HA3 0.516 4.475 3.960 -0.001 0.000 0.231 268 G C -0.750 174.185 174.900 0.059 0.000 1.006 268 G CA -0.004 45.074 45.100 -0.037 0.000 0.792 268 G HN 0.830 nan 8.290 nan 0.000 0.546 269 A N 1.179 124.164 122.820 0.277 0.000 3.064 269 A HA 0.711 5.030 4.320 -0.001 0.000 0.339 269 A C -1.503 176.205 177.584 0.207 0.000 1.078 269 A CA -1.262 50.927 52.037 0.254 0.000 0.869 269 A CB 1.219 20.419 19.000 0.333 0.000 1.067 269 A HN 0.160 nan 8.150 nan 0.000 0.480 270 P HA -0.178 nan 4.420 nan 0.000 0.214 270 P C 1.722 178.985 177.300 -0.061 0.000 1.162 270 P CA 0.552 63.641 63.100 -0.018 0.000 0.879 270 P CB 0.170 31.812 31.700 -0.097 0.000 0.786 271 L N -1.190 119.960 121.223 -0.121 0.000 2.129 271 L HA -0.183 4.157 4.340 -0.001 0.000 0.212 271 L C 1.712 178.469 176.870 -0.188 0.000 1.087 271 L CA 1.791 56.510 54.840 -0.202 0.000 0.757 271 L CB -0.151 41.700 42.059 -0.347 0.000 0.896 271 L HN -0.108 nan 8.230 nan 0.000 0.434 272 K N -1.887 118.391 120.400 -0.202 0.000 2.360 272 K HA 0.163 4.483 4.320 -0.001 0.000 0.196 272 K C 0.352 176.494 176.600 -0.764 0.000 1.049 272 K CA 0.286 56.332 56.287 -0.401 0.000 1.049 272 K CB 0.496 32.767 32.500 -0.382 0.000 0.881 272 K HN 0.422 nan 8.250 nan 0.000 0.542 273 H N -0.841 118.245 119.070 0.027 0.000 2.665 273 H HA 0.315 4.871 4.556 -0.001 0.000 0.248 273 H C 0.405 175.786 175.328 0.089 0.000 1.175 273 H CA -0.101 55.980 56.048 0.054 0.000 0.952 273 H CB 1.120 30.898 29.762 0.027 0.000 1.883 273 H HN 0.047 nan 8.280 nan 0.000 0.623 274 G N 0.172 109.010 108.800 0.063 0.000 2.714 274 G HA2 0.561 4.521 3.960 -0.001 0.000 0.292 274 G HA3 0.561 4.521 3.960 -0.001 0.000 0.292 274 G C -0.816 174.092 174.900 0.014 0.000 1.308 274 G CA -0.800 44.321 45.100 0.036 0.000 0.964 274 G HN 0.079 nan 8.290 nan 0.000 0.484 275 R N -0.566 119.943 120.500 0.014 0.000 2.589 275 R HA 0.528 4.867 4.340 -0.001 0.000 0.293 275 R C -0.161 176.162 176.300 0.038 0.000 0.963 275 R CA -0.608 55.508 56.100 0.027 0.000 0.905 275 R CB 1.986 32.297 30.300 0.019 0.000 1.144 275 R HN 0.426 nan 8.270 nan 0.000 0.459 276 V N 3.248 123.210 119.914 0.080 0.000 2.872 276 V HA 0.549 4.669 4.120 -0.001 0.000 0.307 276 V C 0.142 176.272 176.094 0.060 0.000 1.072 276 V CA 1.100 63.469 62.300 0.115 0.000 1.148 276 V CB 0.936 32.891 31.823 0.219 0.000 0.954 276 V HN 0.951 nan 8.190 nan 0.000 0.490 277 G N 5.203 114.034 108.800 0.052 0.000 2.721 277 G HA2 0.644 4.604 3.960 -0.001 0.000 0.296 277 G HA3 0.644 4.604 3.960 -0.001 0.000 0.296 277 G C -1.649 173.252 174.900 0.002 0.000 1.383 277 G CA -0.807 44.303 45.100 0.017 0.000 0.788 277 G HN 0.777 nan 8.290 nan 0.000 0.500 278 I N 0.582 121.146 120.570 -0.010 0.000 2.468 278 I HA 0.559 4.728 4.170 -0.001 0.000 0.285 278 I C -1.395 174.791 176.117 0.114 0.000 1.039 278 I CA -0.626 60.625 61.300 -0.082 0.000 1.074 278 I CB 2.070 39.904 38.000 -0.276 0.000 1.228 278 I HN 0.662 nan 8.210 nan 0.000 0.436 279 Y N 6.338 126.642 120.300 0.007 0.000 2.638 279 Y HA 0.252 4.801 4.550 -0.001 0.000 0.334 279 Y C -0.342 175.704 175.900 0.244 0.000 1.182 279 Y CA -1.082 57.080 58.100 0.103 0.000 1.102 279 Y CB 0.979 39.479 38.460 0.066 0.000 1.343 279 Y HN 0.520 nan 8.280 nan 0.000 0.463 280 F N 4.601 124.066 119.950 -0.807 0.000 3.074 280 F HA -0.166 4.360 4.527 -0.001 0.000 0.287 280 F C 1.108 176.843 175.800 -0.108 0.000 0.932 280 F CA 1.685 59.352 58.000 -0.556 0.000 0.995 280 F CB -0.727 38.000 39.000 -0.456 0.000 0.966 280 F HN 1.543 nan 8.300 nan 0.000 0.721 281 G N 1.619 110.353 108.800 -0.111 0.000 2.160 281 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.251 281 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.251 281 G C -0.007 174.986 174.900 0.154 0.000 1.008 281 G CA 0.587 45.686 45.100 -0.001 0.000 0.724 281 G HN 1.290 nan 8.290 nan 0.000 0.514 282 M N -2.690 117.006 119.600 0.161 0.000 2.644 282 M HA 0.758 5.237 4.480 -0.001 0.000 0.273 282 M C -0.920 175.400 176.300 0.033 0.000 1.253 282 M CA -1.284 54.126 55.300 0.183 0.000 0.852 282 M CB 1.705 34.416 32.600 0.184 0.000 1.708 282 M HN 0.013 nan 8.290 nan 0.000 0.471 283 K N 1.425 121.858 120.400 0.055 0.000 2.316 283 K HA 0.865 5.184 4.320 -0.001 0.000 0.267 283 K C -1.659 175.114 176.600 0.290 0.000 1.025 283 K CA -0.113 56.208 56.287 0.056 0.000 0.896 283 K CB 1.408 33.919 32.500 0.019 0.000 1.124 283 K HN 0.885 nan 8.250 nan 0.000 0.451 284 A N 4.717 127.679 122.820 0.236 0.000 2.608 284 A HA 0.530 4.849 4.320 -0.001 0.000 0.292 284 A C -2.968 174.675 177.584 0.098 0.000 1.066 284 A CA -1.510 50.646 52.037 0.198 0.000 0.676 284 A CB 1.126 20.194 19.000 0.113 0.000 1.277 284 A HN 0.542 nan 8.150 nan 0.000 0.413 285 P HA 0.319 nan 4.420 nan 0.000 0.265 285 P C -0.261 177.011 177.300 -0.047 0.000 1.193 285 P CA 0.578 63.666 63.100 -0.020 0.000 0.765 285 P CB 0.256 31.901 31.700 -0.092 0.000 0.823 286 M N 0.624 120.195 119.600 -0.049 0.000 3.079 286 M HA 0.601 5.080 4.480 -0.001 0.000 0.277 286 M C -1.146 175.091 176.300 -0.105 0.000 1.317 286 M CA -1.132 54.104 55.300 -0.106 0.000 0.793 286 M CB 1.739 34.270 32.600 -0.115 0.000 1.690 286 M HN -0.049 nan 8.290 nan 0.000 0.451 287 M N 2.094 121.599 119.600 -0.157 0.000 2.114 287 M HA 0.421 4.901 4.480 -0.001 0.000 0.332 287 M C -1.285 174.924 176.300 -0.151 0.000 1.014 287 M CA -0.178 55.040 55.300 -0.137 0.000 0.956 287 M CB 1.661 34.151 32.600 -0.183 0.000 1.551 287 M HN 0.630 nan 8.290 nan 0.000 0.427 288 Q N 1.737 121.476 119.800 -0.101 0.000 2.416 288 Q HA 0.576 4.916 4.340 -0.001 0.000 0.281 288 Q C -1.108 174.857 176.000 -0.059 0.000 1.067 288 Q CA -1.099 54.647 55.803 -0.095 0.000 0.809 288 Q CB 1.397 30.083 28.738 -0.087 0.000 1.418 288 Q HN 0.433 nan 8.270 nan 0.000 0.411 289 T N 1.046 115.567 114.554 -0.056 0.000 2.855 289 T HA 0.137 4.487 4.350 -0.001 0.000 0.322 289 T C 1.420 176.106 174.700 -0.023 0.000 1.088 289 T CA 0.450 62.528 62.100 -0.036 0.000 1.104 289 T CB 0.654 69.500 68.868 -0.036 0.000 0.996 289 T HN 0.750 nan 8.240 nan 0.000 0.549 290 A N 1.505 124.317 122.820 -0.013 0.000 2.024 290 A HA -0.121 4.198 4.320 -0.001 0.000 0.220 290 A C 1.799 179.379 177.584 -0.006 0.000 1.164 290 A CA 1.780 53.814 52.037 -0.006 0.000 0.643 290 A CB -0.553 18.446 19.000 -0.001 0.000 0.806 290 A HN 0.916 nan 8.150 nan 0.000 0.451 291 D N -2.856 117.538 120.400 -0.010 0.000 2.339 291 D HA 0.319 4.959 4.640 -0.001 0.000 0.217 291 D C 1.029 177.321 176.300 -0.012 0.000 1.050 291 D CA 0.754 54.749 54.000 -0.009 0.000 0.856 291 D CB -0.438 40.357 40.800 -0.008 0.000 0.922 291 D HN 0.776 nan 8.370 nan 0.000 0.518 292 G N 0.017 108.805 108.800 -0.020 0.000 2.131 292 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.201 292 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.201 292 G C -0.158 174.716 174.900 -0.043 0.000 1.000 292 G CA -0.437 44.647 45.100 -0.027 0.000 0.680 292 G HN 0.274 nan 8.290 nan 0.000 0.514 293 Q N 0.074 119.844 119.800 -0.050 0.000 2.327 293 Q HA 0.397 4.736 4.340 -0.001 0.000 0.254 293 Q C 0.876 176.808 176.000 -0.114 0.000 0.952 293 Q CA -0.355 55.408 55.803 -0.068 0.000 0.884 293 Q CB 1.117 29.822 28.738 -0.054 0.000 1.224 293 Q HN 0.346 nan 8.270 nan 0.000 0.422 294 I N 2.325 122.790 120.570 -0.175 0.000 2.363 294 I HA 0.043 4.212 4.170 -0.001 0.000 0.292 294 I C 0.719 176.709 176.117 -0.211 0.000 1.075 294 I CA -0.287 60.848 61.300 -0.274 0.000 1.333 294 I CB 0.092 37.769 38.000 -0.539 0.000 1.415 294 I HN 0.523 nan 8.210 nan 0.000 0.502 295 E N 5.847 125.938 120.200 -0.182 0.000 2.331 295 E HA 0.225 4.575 4.350 -0.001 0.000 0.272 295 E C -0.484 176.021 176.600 -0.160 0.000 1.036 295 E CA -0.282 56.033 56.400 -0.142 0.000 0.864 295 E CB 0.809 30.436 29.700 -0.121 0.000 1.035 295 E HN 0.440 nan 8.360 nan 0.000 0.408 296 E N 1.411 121.539 120.200 -0.120 0.000 2.349 296 E HA 0.374 4.723 4.350 -0.001 0.000 0.262 296 E C -0.201 176.331 176.600 -0.112 0.000 1.088 296 E CA -0.504 55.831 56.400 -0.109 0.000 0.899 296 E CB 1.018 30.684 29.700 -0.056 0.000 1.044 296 E HN 0.557 nan 8.360 nan 0.000 0.420 297 S N 0.611 116.248 115.700 -0.107 0.000 2.647 297 S HA 0.590 5.059 4.470 -0.001 0.000 0.284 297 S C -0.986 173.610 174.600 -0.007 0.000 1.134 297 S CA -0.706 57.428 58.200 -0.110 0.000 1.027 297 S CB 0.455 63.572 63.200 -0.138 0.000 1.180 297 S HN 0.578 nan 8.310 nan 0.000 0.521 298 Y N -0.688 119.530 120.300 -0.137 0.000 2.552 298 Y HA 0.596 5.145 4.550 -0.001 0.000 0.337 298 Y C -0.881 174.963 175.900 -0.094 0.000 1.094 298 Y CA -0.216 57.811 58.100 -0.122 0.000 1.028 298 Y CB 1.710 40.058 38.460 -0.186 0.000 1.321 298 Y HN 0.978 nan 8.280 nan 0.000 0.456 299 S N 5.180 120.122 115.700 -1.264 0.000 2.565 299 S HA 0.317 4.786 4.470 -0.001 0.000 0.274 299 S C -0.114 173.939 174.600 -0.911 0.000 1.144 299 S CA -0.532 57.127 58.200 -0.902 0.000 0.849 299 S CB 1.192 64.160 63.200 -0.386 0.000 1.103 299 S HN 0.960 nan 8.310 nan 0.000 0.455 300 I N 2.825 123.124 120.570 -0.451 0.000 2.493 300 I HA 0.000 4.170 4.170 -0.001 0.000 0.254 300 I C 0.671 176.720 176.117 -0.113 0.000 1.160 300 I CA 1.137 62.333 61.300 -0.173 0.000 1.445 300 I CB -0.047 37.949 38.000 -0.006 0.000 1.086 300 I HN 0.667 nan 8.210 nan 0.000 0.433 301 S N 0.601 116.254 115.700 -0.078 0.000 2.422 301 S HA 0.520 4.990 4.470 -0.001 0.000 0.298 301 S C 1.073 175.624 174.600 -0.082 0.000 1.118 301 S CA -0.245 57.931 58.200 -0.041 0.000 1.083 301 S CB 1.649 64.872 63.200 0.038 0.000 0.971 301 S HN 0.314 nan 8.310 nan 0.000 0.478 302 A N 3.995 126.783 122.820 -0.053 0.000 1.948 302 A HA 0.008 4.328 4.320 -0.001 0.000 0.220 302 A C 2.083 179.645 177.584 -0.036 0.000 1.177 302 A CA 1.802 53.813 52.037 -0.043 0.000 0.636 302 A CB -1.431 17.560 19.000 -0.015 0.000 0.815 302 A HN 1.114 nan 8.150 nan 0.000 0.449 303 G N -1.324 107.462 108.800 -0.023 0.000 2.679 303 G HA2 0.196 4.156 3.960 -0.001 0.000 0.212 303 G HA3 0.196 4.156 3.960 -0.001 0.000 0.212 303 G C 1.009 175.886 174.900 -0.038 0.000 1.137 303 G CA 0.636 45.725 45.100 -0.018 0.000 0.787 303 G HN 0.456 nan 8.290 nan 0.000 0.534 304 L N -0.069 121.114 121.223 -0.066 0.000 2.959 304 L HA 0.264 4.604 4.340 -0.001 0.000 0.259 304 L C 0.258 177.087 176.870 -0.068 0.000 1.185 304 L CA -0.175 54.614 54.840 -0.084 0.000 0.998 304 L CB 0.772 42.723 42.059 -0.179 0.000 1.337 304 L HN -0.084 nan 8.230 nan 0.000 0.555 305 D N 1.094 121.463 120.400 -0.051 0.000 3.085 305 D HA 0.087 4.726 4.640 -0.001 0.000 0.243 305 D C -0.702 175.641 176.300 0.071 0.000 1.232 305 D CA 0.044 54.017 54.000 -0.044 0.000 0.913 305 D CB -0.202 40.553 40.800 -0.075 0.000 1.108 305 D HN 0.067 nan 8.370 nan 0.000 0.468 306 F N 1.118 121.004 119.950 -0.108 0.000 2.482 306 F HA 0.406 4.932 4.527 -0.001 0.000 0.331 306 F C -1.685 174.064 175.800 -0.086 0.000 1.115 306 F CA -2.413 55.529 58.000 -0.096 0.000 0.955 306 F CB 2.229 41.170 39.000 -0.098 0.000 1.136 306 F HN -0.071 nan 8.300 nan 0.000 0.452 307 P HA 0.043 nan 4.420 nan 0.000 0.255 307 P C -0.301 176.683 177.300 -0.527 0.000 1.301 307 P CA 0.529 63.368 63.100 -0.434 0.000 0.817 307 P CB 0.569 32.057 31.700 -0.353 0.000 1.259 308 S N -1.179 114.016 115.700 -0.842 0.000 2.851 308 S HA 0.682 5.151 4.470 -0.001 0.000 0.313 308 S C -1.371 173.101 174.600 -0.213 0.000 1.163 308 S CA -0.647 57.280 58.200 -0.454 0.000 0.850 308 S CB 1.685 64.678 63.200 -0.345 0.000 1.245 308 S HN -0.101 nan 8.310 nan 0.000 0.558 309 V N 0.418 120.324 119.914 -0.013 0.000 3.087 309 V HA 0.789 4.909 4.120 -0.001 0.000 0.306 309 V C 0.233 176.395 176.094 0.114 0.000 1.187 309 V CA 0.045 62.386 62.300 0.069 0.000 0.999 309 V CB 1.382 33.159 31.823 -0.076 0.000 1.049 309 V HN 1.210 nan 8.190 nan 0.000 0.431 310 G N 4.858 113.751 108.800 0.155 0.000 2.414 310 G HA2 0.325 4.284 3.960 -0.001 0.000 0.236 310 G HA3 0.325 4.284 3.960 -0.001 0.000 0.236 310 G C -1.185 173.726 174.900 0.019 0.000 1.293 310 G CA -0.065 45.109 45.100 0.122 0.000 0.869 310 G HN 0.724 nan 8.290 nan 0.000 0.556 311 P HA -0.194 nan 4.420 nan 0.000 0.216 311 P C 1.381 178.599 177.300 -0.137 0.000 1.150 311 P CA 1.153 64.273 63.100 0.032 0.000 0.837 311 P CB 0.261 32.129 31.700 0.280 0.000 0.786 312 Q N -1.018 118.451 119.800 -0.552 0.000 2.364 312 Q HA -0.174 4.166 4.340 -0.001 0.000 0.207 312 Q C 1.939 177.747 176.000 -0.321 0.000 0.970 312 Q CA 1.136 56.484 55.803 -0.758 0.000 0.888 312 Q CB -0.349 27.717 28.738 -1.121 0.000 0.951 312 Q HN 0.427 nan 8.270 nan 0.000 0.469 313 H N -1.203 117.769 119.070 -0.164 0.000 2.343 313 H HA 0.069 4.624 4.556 -0.001 0.000 0.303 313 H C 1.988 177.120 175.328 -0.328 0.000 1.068 313 H CA 1.098 57.051 56.048 -0.157 0.000 1.359 313 H CB 0.029 29.645 29.762 -0.243 0.000 1.402 313 H HN 0.361 nan 8.280 nan 0.000 0.515 314 A N 0.659 123.268 122.820 -0.352 0.000 1.917 314 A HA -0.294 4.026 4.320 -0.001 0.000 0.219 314 A C 2.130 179.433 177.584 -0.469 0.000 1.182 314 A CA 2.017 53.632 52.037 -0.703 0.000 0.633 314 A CB -1.055 17.130 19.000 -1.360 0.000 0.819 314 A HN 0.590 nan 8.150 nan 0.000 0.448 315 Y N 0.198 120.366 120.300 -0.219 0.000 2.200 315 Y HA -0.091 4.458 4.550 -0.001 0.000 0.290 315 Y C 1.954 177.952 175.900 0.164 0.000 1.137 315 Y CA 1.653 59.896 58.100 0.238 0.000 1.163 315 Y CB -0.364 38.324 38.460 0.380 0.000 0.988 315 Y HN 0.209 nan 8.280 nan 0.000 0.518 316 L N 0.219 121.410 121.223 -0.054 0.000 2.131 316 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 316 L C 2.234 179.119 176.870 0.025 0.000 1.092 316 L CA 1.537 56.347 54.840 -0.049 0.000 0.759 316 L CB -0.583 41.586 42.059 0.182 0.000 0.903 316 L HN 0.279 nan 8.230 nan 0.000 0.435 317 N N -0.209 118.547 118.700 0.094 0.000 2.106 317 N HA -0.185 4.555 4.740 -0.001 0.000 0.188 317 N C 2.088 177.618 175.510 0.032 0.000 1.029 317 N CA 1.718 54.840 53.050 0.119 0.000 0.848 317 N CB -0.072 38.432 38.487 0.028 0.000 1.007 317 N HN 0.315 nan 8.380 nan 0.000 0.423 318 S N 0.495 116.207 115.700 0.020 0.000 2.382 318 S HA -0.150 4.319 4.470 -0.001 0.000 0.228 318 S C 2.020 176.621 174.600 0.003 0.000 1.027 318 S CA 1.241 59.481 58.200 0.066 0.000 0.991 318 S CB -0.960 62.374 63.200 0.222 0.000 0.823 318 S HN 0.553 nan 8.310 nan 0.000 0.469 319 I N -1.238 119.270 120.570 -0.103 0.000 3.564 319 I HA 0.453 4.622 4.170 -0.001 0.000 0.294 319 I C 1.368 177.451 176.117 -0.056 0.000 1.289 319 I CA 0.230 61.470 61.300 -0.100 0.000 1.325 319 I CB -1.116 36.747 38.000 -0.228 0.000 1.039 319 I HN 0.366 nan 8.210 nan 0.000 0.474 320 G N 2.487 111.267 108.800 -0.032 0.000 2.249 320 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.273 320 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.273 320 G C 0.865 175.747 174.900 -0.030 0.000 1.036 320 G CA 0.721 45.812 45.100 -0.015 0.000 0.824 320 G HN 0.563 nan 8.290 nan 0.000 0.504 321 R N -0.101 120.376 120.500 -0.039 0.000 2.246 321 R HA 0.604 4.943 4.340 -0.001 0.000 0.199 321 R C 1.173 177.424 176.300 -0.082 0.000 0.984 321 R CA 1.708 57.781 56.100 -0.046 0.000 1.015 321 R CB 0.061 30.344 30.300 -0.030 0.000 0.930 321 R HN 1.158 nan 8.270 nan 0.000 0.475 322 A N -0.187 122.596 122.820 -0.061 0.000 2.475 322 A HA 0.589 4.908 4.320 -0.001 0.000 0.301 322 A C -1.664 175.813 177.584 -0.178 0.000 1.059 322 A CA -0.914 51.013 52.037 -0.184 0.000 0.710 322 A CB 1.340 20.282 19.000 -0.096 0.000 1.288 322 A HN 0.232 nan 8.150 nan 0.000 0.408 323 D N 0.335 120.513 120.400 -0.371 0.000 2.252 323 D HA 0.550 5.189 4.640 -0.001 0.000 0.245 323 D C -1.519 174.460 176.300 -0.535 0.000 1.009 323 D CA 0.342 54.186 54.000 -0.259 0.000 0.870 323 D CB 1.654 42.350 40.800 -0.173 0.000 1.251 323 D HN 0.427 nan 8.370 nan 0.000 0.460 324 Y N 0.048 120.308 120.300 -0.066 0.000 2.446 324 Y HA 0.510 5.059 4.550 -0.001 0.000 0.345 324 Y C 0.176 176.020 175.900 -0.093 0.000 0.984 324 Y CA -0.723 57.336 58.100 -0.068 0.000 1.058 324 Y CB 2.077 40.505 38.460 -0.053 0.000 1.220 324 Y HN 0.065 nan 8.280 nan 0.000 0.455 325 V N 0.938 120.822 119.914 -0.049 0.000 3.156 325 V HA 0.697 4.817 4.120 -0.001 0.000 0.310 325 V C -0.976 175.111 176.094 -0.012 0.000 1.234 325 V CA -0.653 61.590 62.300 -0.096 0.000 1.065 325 V CB 2.621 34.212 31.823 -0.387 0.000 1.088 325 V HN 0.725 nan 8.190 nan 0.000 0.451 326 S N 1.195 116.914 115.700 0.030 0.000 2.599 326 S HA 0.839 5.308 4.470 -0.001 0.000 0.287 326 S C -1.780 172.887 174.600 0.111 0.000 1.105 326 S CA -0.551 57.697 58.200 0.080 0.000 0.899 326 S CB 1.492 64.746 63.200 0.090 0.000 1.100 326 S HN 0.469 nan 8.310 nan 0.000 0.482 327 I N 3.084 123.753 120.570 0.164 0.000 2.611 327 I HA 0.230 4.399 4.170 -0.001 0.000 0.287 327 I C 0.311 176.561 176.117 0.223 0.000 1.184 327 I CA -0.212 61.205 61.300 0.195 0.000 1.054 327 I CB 1.344 39.489 38.000 0.242 0.000 1.257 327 I HN 0.636 nan 8.210 nan 0.000 0.435 328 T N 4.550 119.188 114.554 0.140 0.000 2.855 328 T HA 0.007 4.357 4.350 -0.001 0.000 0.322 328 T C 1.150 175.916 174.700 0.110 0.000 1.088 328 T CA -0.048 62.134 62.100 0.136 0.000 1.104 328 T CB 0.638 69.564 68.868 0.096 0.000 0.996 328 T HN 0.453 nan 8.240 nan 0.000 0.549 329 D N 1.412 121.902 120.400 0.149 0.000 2.126 329 D HA -0.125 4.514 4.640 -0.001 0.000 0.190 329 D C 1.764 178.071 176.300 0.011 0.000 1.001 329 D CA 1.453 55.512 54.000 0.099 0.000 0.841 329 D CB -0.280 40.635 40.800 0.191 0.000 0.949 329 D HN 0.534 nan 8.370 nan 0.000 0.446 330 D N 0.278 120.703 120.400 0.043 0.000 2.182 330 D HA -0.117 4.522 4.640 -0.001 0.000 0.201 330 D C 1.868 178.165 176.300 -0.006 0.000 0.986 330 D CA 0.816 54.826 54.000 0.018 0.000 0.847 330 D CB -0.215 40.605 40.800 0.032 0.000 0.942 330 D HN 0.447 nan 8.370 nan 0.000 0.467 331 E N 0.094 120.287 120.200 -0.011 0.000 2.285 331 E HA 0.063 4.412 4.350 -0.001 0.000 0.194 331 E C 1.969 178.528 176.600 -0.069 0.000 0.997 331 E CA 0.643 57.031 56.400 -0.020 0.000 0.845 331 E CB 0.091 29.794 29.700 0.006 0.000 0.782 331 E HN 0.205 nan 8.360 nan 0.000 0.491 332 A N 1.325 124.043 122.820 -0.169 0.000 1.872 332 A HA -0.084 4.236 4.320 -0.001 0.000 0.214 332 A C 2.169 179.693 177.584 -0.100 0.000 1.187 332 A CA 0.704 52.574 52.037 -0.277 0.000 0.614 332 A CB -0.584 17.976 19.000 -0.732 0.000 0.826 332 A HN 0.121 nan 8.150 nan 0.000 0.442 333 L N -0.185 120.989 121.223 -0.082 0.000 2.043 333 L HA -0.243 4.096 4.340 -0.001 0.000 0.212 333 L C 2.823 179.727 176.870 0.056 0.000 1.075 333 L CA 1.881 56.705 54.840 -0.026 0.000 0.752 333 L CB -0.413 41.622 42.059 -0.039 0.000 0.891 333 L HN 0.567 nan 8.230 nan 0.000 0.432 334 E N 0.777 120.990 120.200 0.022 0.000 2.031 334 E HA -0.234 4.115 4.350 -0.001 0.000 0.193 334 E C 2.086 178.697 176.600 0.019 0.000 0.994 334 E CA 1.649 58.061 56.400 0.021 0.000 0.800 334 E CB -0.032 29.669 29.700 0.001 0.000 0.752 334 E HN 0.409 nan 8.360 nan 0.000 0.447 335 A N 0.232 123.059 122.820 0.011 0.000 2.067 335 A HA -0.105 4.214 4.320 -0.001 0.000 0.219 335 A C 2.068 179.679 177.584 0.044 0.000 1.158 335 A CA 1.000 53.038 52.037 0.001 0.000 0.661 335 A CB -0.868 18.131 19.000 -0.001 0.000 0.801 335 A HN 0.434 nan 8.150 nan 0.000 0.452 336 F N 0.870 120.783 119.950 -0.063 0.000 2.084 336 F HA -0.136 4.390 4.527 -0.001 0.000 0.296 336 F C 2.202 177.971 175.800 -0.052 0.000 1.111 336 F CA 2.104 60.076 58.000 -0.046 0.000 1.224 336 F CB -0.160 38.820 39.000 -0.034 0.000 0.991 336 F HN 0.089 nan 8.300 nan 0.000 0.471 337 K N -0.347 120.156 120.400 0.171 0.000 2.001 337 K HA -0.195 4.124 4.320 -0.001 0.000 0.214 337 K C 1.935 178.479 176.600 -0.094 0.000 1.050 337 K CA 2.304 58.620 56.287 0.048 0.000 0.934 337 K CB -0.992 31.555 32.500 0.078 0.000 0.718 337 K HN 0.269 nan 8.250 nan 0.000 0.443 338 T N 1.847 116.325 114.554 -0.126 0.000 2.881 338 T HA -0.112 4.238 4.350 -0.001 0.000 0.270 338 T C 1.753 176.268 174.700 -0.308 0.000 1.068 338 T CA 0.864 62.792 62.100 -0.286 0.000 1.131 338 T CB -0.106 68.606 68.868 -0.261 0.000 0.871 338 T HN 0.080 nan 8.240 nan 0.000 0.479 339 L N 0.354 121.452 121.223 -0.208 0.000 2.131 339 L HA 0.072 4.411 4.340 -0.001 0.000 0.206 339 L C 2.410 179.175 176.870 -0.174 0.000 1.087 339 L CA 1.212 55.946 54.840 -0.177 0.000 0.767 339 L CB -0.577 41.394 42.059 -0.147 0.000 0.917 339 L HN 0.272 nan 8.230 nan 0.000 0.441 340 C N -0.192 118.972 119.300 -0.227 0.000 2.413 340 C HA -0.168 4.292 4.460 -0.001 0.000 0.278 340 C C 2.748 177.682 174.990 -0.093 0.000 1.224 340 C CA 1.004 59.906 59.018 -0.193 0.000 1.732 340 C CB -1.140 26.460 27.740 -0.234 0.000 2.050 340 C HN 0.479 nan 8.230 nan 0.000 0.463 341 R N -0.502 119.955 120.500 -0.072 0.000 2.148 341 R HA -0.065 4.274 4.340 -0.001 0.000 0.227 341 R C 1.575 177.984 176.300 0.181 0.000 1.103 341 R CA 1.196 57.319 56.100 0.039 0.000 0.983 341 R CB -0.363 29.975 30.300 0.064 0.000 0.874 341 R HN 0.763 nan 8.270 nan 0.000 0.451 342 H N -1.385 117.653 119.070 -0.052 0.000 2.827 342 H HA 0.195 4.751 4.556 -0.001 0.000 0.269 342 H C 0.790 176.089 175.328 -0.049 0.000 1.031 342 H CA -0.144 55.877 56.048 -0.045 0.000 1.202 342 H CB 0.941 30.678 29.762 -0.041 0.000 1.511 342 H HN 0.056 nan 8.280 nan 0.000 0.517 343 E N -0.106 120.124 120.200 0.049 0.000 2.676 343 E HA 0.113 4.463 4.350 -0.001 0.000 0.225 343 E C 1.014 177.602 176.600 -0.021 0.000 0.944 343 E CA 0.439 56.842 56.400 0.006 0.000 1.156 343 E CB 1.582 31.273 29.700 -0.014 0.000 1.117 343 E HN 0.477 nan 8.360 nan 0.000 0.523 344 G N 2.423 111.201 108.800 -0.035 0.000 2.273 344 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.280 344 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.280 344 G C 0.143 175.005 174.900 -0.062 0.000 1.047 344 G CA 0.565 45.636 45.100 -0.048 0.000 0.869 344 G HN 0.233 nan 8.290 nan 0.000 0.502 345 I N 0.188 120.706 120.570 -0.087 0.000 2.466 345 I HA 0.435 4.604 4.170 -0.001 0.000 0.289 345 I C 0.342 176.362 176.117 -0.161 0.000 1.026 345 I CA -1.052 60.195 61.300 -0.089 0.000 1.078 345 I CB 1.786 39.749 38.000 -0.062 0.000 1.249 345 I HN -0.047 nan 8.210 nan 0.000 0.429 346 I N 8.459 128.926 120.570 -0.171 0.000 2.297 346 I HA 0.314 4.483 4.170 -0.001 0.000 0.291 346 I C -2.173 173.833 176.117 -0.186 0.000 1.033 346 I CA -1.686 59.429 61.300 -0.308 0.000 1.253 346 I CB 1.075 38.938 38.000 -0.228 0.000 1.396 346 I HN 0.251 nan 8.210 nan 0.000 0.476 347 P HA 0.290 nan 4.420 nan 0.000 0.282 347 P C -0.669 176.758 177.300 0.210 0.000 1.259 347 P CA -0.477 62.632 63.100 0.015 0.000 0.826 347 P CB 1.545 33.250 31.700 0.009 0.000 1.064 348 A N 2.587 125.524 122.820 0.194 0.000 2.462 348 A HA 0.126 4.445 4.320 -0.001 0.000 0.243 348 A C 1.694 179.423 177.584 0.242 0.000 1.076 348 A CA -0.370 51.800 52.037 0.222 0.000 0.773 348 A CB -0.676 18.414 19.000 0.151 0.000 1.010 348 A HN 0.651 nan 8.150 nan 0.000 0.493 349 L N 0.938 122.274 121.223 0.189 0.000 2.351 349 L HA -0.225 4.114 4.340 -0.001 0.000 0.220 349 L C 2.083 179.077 176.870 0.208 0.000 1.127 349 L CA 1.392 56.306 54.840 0.125 0.000 0.786 349 L CB -0.369 41.687 42.059 -0.005 0.000 0.914 349 L HN 0.835 nan 8.230 nan 0.000 0.443 350 E N -0.439 119.871 120.200 0.184 0.000 2.028 350 E HA -0.128 4.222 4.350 -0.001 0.000 0.190 350 E C 2.264 178.983 176.600 0.199 0.000 0.984 350 E CA 1.435 57.943 56.400 0.180 0.000 0.800 350 E CB -0.210 29.535 29.700 0.075 0.000 0.758 350 E HN 0.314 nan 8.360 nan 0.000 0.448 351 S N 0.530 116.317 115.700 0.144 0.000 2.442 351 S HA -0.104 4.366 4.470 -0.001 0.000 0.236 351 S C 1.996 176.674 174.600 0.130 0.000 1.007 351 S CA 0.920 59.189 58.200 0.115 0.000 0.965 351 S CB -0.222 63.034 63.200 0.093 0.000 0.773 351 S HN 0.077 nan 8.310 nan 0.000 0.504 352 S N 1.307 117.095 115.700 0.148 0.000 2.399 352 S HA -0.114 4.355 4.470 -0.001 0.000 0.231 352 S C 1.540 176.171 174.600 0.053 0.000 1.022 352 S CA 1.155 59.413 58.200 0.097 0.000 0.983 352 S CB -0.360 62.903 63.200 0.104 0.000 0.803 352 S HN 0.641 nan 8.310 nan 0.000 0.480 353 H N 1.302 120.411 119.070 0.064 0.000 2.389 353 H HA 0.132 4.687 4.556 -0.001 0.000 0.299 353 H C 2.293 177.665 175.328 0.074 0.000 1.081 353 H CA 1.316 57.400 56.048 0.060 0.000 1.345 353 H CB -0.278 29.509 29.762 0.041 0.000 1.393 353 H HN 0.426 nan 8.280 nan 0.000 0.520 354 A N 0.328 123.258 122.820 0.183 0.000 1.968 354 A HA -0.067 4.253 4.320 -0.001 0.000 0.217 354 A C 2.168 179.828 177.584 0.126 0.000 1.169 354 A CA 1.001 53.123 52.037 0.142 0.000 0.638 354 A CB -0.485 18.578 19.000 0.105 0.000 0.812 354 A HN 0.327 nan 8.150 nan 0.000 0.446 355 L N -0.270 121.008 121.223 0.092 0.000 2.044 355 L HA 0.042 4.381 4.340 -0.001 0.000 0.205 355 L C 2.656 179.548 176.870 0.038 0.000 1.075 355 L CA 2.023 56.895 54.840 0.053 0.000 0.747 355 L CB -0.743 41.336 42.059 0.034 0.000 0.903 355 L HN 0.311 nan 8.230 nan 0.000 0.435 356 A N -1.499 121.347 122.820 0.042 0.000 1.978 356 A HA -0.308 4.011 4.320 -0.001 0.000 0.220 356 A C 2.247 179.850 177.584 0.033 0.000 1.170 356 A CA 1.892 53.943 52.037 0.023 0.000 0.636 356 A CB -1.000 18.006 19.000 0.009 0.000 0.810 356 A HN 0.707 nan 8.150 nan 0.000 0.448 357 H N -0.205 118.880 119.070 0.025 0.000 2.357 357 H HA 0.126 4.681 4.556 -0.001 0.000 0.301 357 H C 2.192 177.525 175.328 0.009 0.000 1.082 357 H CA 1.664 57.724 56.048 0.022 0.000 1.342 357 H CB -0.241 29.538 29.762 0.029 0.000 1.389 357 H HN 0.381 nan 8.280 nan 0.000 0.511 358 A N 0.433 123.215 122.820 -0.063 0.000 1.972 358 A HA -0.084 4.235 4.320 -0.001 0.000 0.219 358 A C 2.454 179.970 177.584 -0.113 0.000 1.169 358 A CA 1.370 53.352 52.037 -0.091 0.000 0.635 358 A CB -0.760 18.235 19.000 -0.008 0.000 0.810 358 A HN 0.469 nan 8.150 nan 0.000 0.446 359 L N -0.747 120.425 121.223 -0.085 0.000 2.056 359 L HA -0.193 4.146 4.340 -0.001 0.000 0.207 359 L C 2.566 179.379 176.870 -0.095 0.000 1.078 359 L CA 1.873 56.670 54.840 -0.072 0.000 0.749 359 L CB -0.478 41.551 42.059 -0.050 0.000 0.901 359 L HN 0.492 nan 8.230 nan 0.000 0.433 360 K N 0.720 121.040 120.400 -0.133 0.000 2.020 360 K HA -0.233 4.086 4.320 -0.001 0.000 0.212 360 K C 2.136 178.636 176.600 -0.167 0.000 1.050 360 K CA 1.822 58.023 56.287 -0.145 0.000 0.929 360 K CB -0.195 32.199 32.500 -0.178 0.000 0.714 360 K HN 0.086 nan 8.250 nan 0.000 0.443 361 M N 0.196 119.641 119.600 -0.258 0.000 2.106 361 M HA -0.205 4.274 4.480 -0.001 0.000 0.259 361 M C 2.467 178.710 176.300 -0.095 0.000 1.068 361 M CA 2.025 57.219 55.300 -0.177 0.000 1.100 361 M CB -0.255 32.232 32.600 -0.189 0.000 1.351 361 M HN 0.407 nan 8.290 nan 0.000 0.404 362 M N -0.182 119.367 119.600 -0.085 0.000 2.099 362 M HA -0.196 4.284 4.480 -0.001 0.000 0.262 362 M C 2.122 178.396 176.300 -0.043 0.000 1.067 362 M CA 1.807 57.075 55.300 -0.053 0.000 1.124 362 M CB -0.110 32.461 32.600 -0.048 0.000 1.353 362 M HN 0.101 nan 8.290 nan 0.000 0.410 363 R N 0.016 120.488 120.500 -0.047 0.000 2.092 363 R HA -0.094 4.245 4.340 -0.001 0.000 0.231 363 R C 2.005 178.288 176.300 -0.029 0.000 1.119 363 R CA 1.657 57.737 56.100 -0.033 0.000 0.970 363 R CB -0.248 30.033 30.300 -0.031 0.000 0.864 363 R HN 0.559 nan 8.270 nan 0.000 0.440 364 E N 0.411 120.590 120.200 -0.035 0.000 2.150 364 E HA -0.142 4.208 4.350 -0.001 0.000 0.193 364 E C 0.295 176.882 176.600 -0.021 0.000 0.985 364 E CA 0.857 57.241 56.400 -0.026 0.000 0.814 364 E CB 0.234 29.917 29.700 -0.029 0.000 0.752 364 E HN 0.389 nan 8.360 nan 0.000 0.466 365 Q N -0.220 119.565 119.800 -0.025 0.000 3.075 365 Q HA 0.151 4.491 4.340 -0.001 0.000 0.318 365 Q C -2.247 173.742 176.000 -0.019 0.000 0.907 365 Q CA -1.371 54.420 55.803 -0.019 0.000 0.882 365 Q CB 1.370 30.096 28.738 -0.019 0.000 1.386 365 Q HN 0.038 nan 8.270 nan 0.000 0.408 366 P HA -0.195 nan 4.420 nan 0.000 0.220 366 P C 0.648 177.941 177.300 -0.013 0.000 1.144 366 P CA 1.301 64.391 63.100 -0.015 0.000 0.800 366 P CB 0.402 32.095 31.700 -0.013 0.000 0.772 367 E N -1.023 119.171 120.200 -0.011 0.000 2.463 367 E HA 0.062 4.411 4.350 -0.001 0.000 0.193 367 E C 0.490 177.084 176.600 -0.009 0.000 1.041 367 E CA 0.002 56.397 56.400 -0.009 0.000 0.879 367 E CB -0.234 29.462 29.700 -0.008 0.000 0.997 367 E HN 0.300 nan 8.360 nan 0.000 0.478 368 K N 1.987 122.380 120.400 -0.011 0.000 2.316 368 K HA 0.045 4.364 4.320 -0.001 0.000 0.289 368 K C -0.029 176.564 176.600 -0.011 0.000 1.070 368 K CA -0.136 56.145 56.287 -0.011 0.000 0.928 368 K CB 0.517 33.008 32.500 -0.014 0.000 1.039 368 K HN -0.127 nan 8.250 nan 0.000 0.480 369 E N 5.083 125.278 120.200 -0.007 0.000 2.220 369 E HA -0.044 4.306 4.350 -0.001 0.000 0.272 369 E C -1.156 175.442 176.600 -0.005 0.000 1.099 369 E CA -0.026 56.371 56.400 -0.005 0.000 0.907 369 E CB 0.478 30.177 29.700 -0.002 0.000 1.022 369 E HN 0.589 nan 8.360 nan 0.000 0.428 370 Q N 3.748 123.546 119.800 -0.003 0.000 2.268 370 Q HA 0.311 4.650 4.340 -0.001 0.000 0.266 370 Q C -1.440 174.566 176.000 0.009 0.000 1.006 370 Q CA -1.009 54.792 55.803 -0.003 0.000 0.824 370 Q CB 1.198 29.928 28.738 -0.013 0.000 1.306 370 Q HN 0.402 nan 8.270 nan 0.000 0.424 371 L N 4.244 125.478 121.223 0.017 0.000 2.282 371 L HA 0.423 4.762 4.340 -0.001 0.000 0.287 371 L C -1.462 175.430 176.870 0.037 0.000 1.075 371 L CA -0.064 54.806 54.840 0.050 0.000 0.839 371 L CB 0.275 42.365 42.059 0.053 0.000 1.219 371 L HN 0.719 nan 8.230 nan 0.000 0.434 372 L N 4.917 126.174 121.223 0.057 0.000 2.358 372 L HA 0.731 5.070 4.340 -0.001 0.000 0.268 372 L C -0.673 176.248 176.870 0.085 0.000 1.032 372 L CA -1.119 53.743 54.840 0.037 0.000 0.805 372 L CB 1.905 43.978 42.059 0.024 0.000 1.253 372 L HN 0.175 nan 8.230 nan 0.000 0.452 373 V N 1.621 121.566 119.914 0.052 0.000 2.569 373 V HA 0.349 4.468 4.120 -0.001 0.000 0.301 373 V C -0.204 175.938 176.094 0.080 0.000 1.044 373 V CA -0.575 61.779 62.300 0.090 0.000 0.874 373 V CB 2.084 33.938 31.823 0.051 0.000 1.002 373 V HN 0.403 nan 8.190 nan 0.000 0.424 374 V N 3.403 123.373 119.914 0.092 0.000 2.716 374 V HA 0.413 4.533 4.120 -0.001 0.000 0.304 374 V C 0.125 176.272 176.094 0.088 0.000 1.053 374 V CA -0.673 61.678 62.300 0.085 0.000 0.984 374 V CB 2.034 33.900 31.823 0.072 0.000 1.021 374 V HN 0.914 nan 8.190 nan 0.000 0.467 375 N N 2.709 121.458 118.700 0.081 0.000 2.439 375 N HA 0.317 5.056 4.740 -0.001 0.000 0.249 375 N C -0.920 174.619 175.510 0.049 0.000 1.003 375 N CA -0.363 52.725 53.050 0.065 0.000 0.942 375 N CB 0.944 39.457 38.487 0.043 0.000 1.115 375 N HN 0.556 nan 8.380 nan 0.000 0.505 376 L N 3.910 125.167 121.223 0.056 0.000 2.302 376 L HA 0.305 4.644 4.340 -0.001 0.000 0.285 376 L C 1.185 178.090 176.870 0.059 0.000 1.090 376 L CA 0.173 55.045 54.840 0.055 0.000 0.866 376 L CB 0.079 42.169 42.059 0.051 0.000 1.244 376 L HN 0.714 nan 8.230 nan 0.000 0.435 377 S N 1.933 117.663 115.700 0.049 0.000 2.446 377 S HA 0.349 4.818 4.470 -0.001 0.000 0.225 377 S C 0.798 175.488 174.600 0.151 0.000 1.016 377 S CA 0.290 58.526 58.200 0.060 0.000 0.943 377 S CB -0.072 63.074 63.200 -0.090 0.000 0.786 377 S HN 0.684 nan 8.310 nan 0.000 0.508 378 G N 0.907 109.779 108.800 0.121 0.000 2.695 378 G HA2 0.607 4.567 3.960 -0.001 0.000 0.290 378 G HA3 0.607 4.567 3.960 -0.001 0.000 0.290 378 G C -1.258 173.698 174.900 0.093 0.000 1.410 378 G CA -1.374 43.796 45.100 0.117 0.000 0.844 378 G HN 0.485 nan 8.290 nan 0.000 0.478 379 R N -1.178 119.371 120.500 0.082 0.000 2.549 379 R HA 0.658 4.998 4.340 -0.001 0.000 0.267 379 R C 0.537 176.905 176.300 0.113 0.000 1.045 379 R CA -0.211 55.934 56.100 0.075 0.000 1.115 379 R CB 1.460 31.792 30.300 0.053 0.000 1.121 379 R HN 0.634 nan 8.270 nan 0.000 0.543 380 G N 0.095 108.976 108.800 0.136 0.000 3.605 380 G HA2 -0.004 3.955 3.960 -0.001 0.000 0.277 380 G HA3 -0.004 3.955 3.960 -0.001 0.000 0.277 380 G C 0.239 175.272 174.900 0.223 0.000 1.093 380 G CA -0.327 44.923 45.100 0.249 0.000 0.821 380 G HN 0.707 nan 8.290 nan 0.000 0.532 381 D N 2.021 122.511 120.400 0.150 0.000 2.117 381 D HA -0.148 4.492 4.640 -0.001 0.000 0.197 381 D C 2.365 178.792 176.300 0.212 0.000 0.987 381 D CA 1.239 55.326 54.000 0.145 0.000 0.829 381 D CB 0.123 40.991 40.800 0.114 0.000 0.961 381 D HN 0.567 nan 8.370 nan 0.000 0.460 382 K N 0.886 121.400 120.400 0.190 0.000 2.211 382 K HA -0.143 4.177 4.320 -0.001 0.000 0.204 382 K C 1.238 177.976 176.600 0.230 0.000 1.047 382 K CA 1.333 57.740 56.287 0.200 0.000 0.935 382 K CB 0.025 32.598 32.500 0.122 0.000 0.728 382 K HN 0.019 nan 8.250 nan 0.000 0.452 383 D N 1.482 121.997 120.400 0.192 0.000 2.305 383 D HA 0.007 4.646 4.640 -0.001 0.000 0.206 383 D C 2.031 178.403 176.300 0.120 0.000 0.974 383 D CA 0.823 54.897 54.000 0.122 0.000 0.871 383 D CB 0.021 40.847 40.800 0.043 0.000 0.947 383 D HN 0.469 nan 8.370 nan 0.000 0.516 384 I N -1.837 118.822 120.570 0.148 0.000 2.335 384 I HA -0.237 3.932 4.170 -0.001 0.000 0.251 384 I C 1.888 177.974 176.117 -0.052 0.000 1.129 384 I CA 1.171 62.485 61.300 0.024 0.000 1.402 384 I CB -0.681 37.233 38.000 -0.142 0.000 1.069 384 I HN -0.237 nan 8.210 nan 0.000 0.424 385 F N 2.230 122.234 119.950 0.090 0.000 2.113 385 F HA -0.108 4.418 4.527 -0.001 0.000 0.297 385 F C 2.788 178.641 175.800 0.089 0.000 1.103 385 F CA 1.952 60.018 58.000 0.110 0.000 1.248 385 F CB -1.303 37.744 39.000 0.079 0.000 0.999 385 F HN -0.014 nan 8.300 nan 0.000 0.475 386 T N 0.045 114.736 114.554 0.229 0.000 2.652 386 T HA -0.171 4.178 4.350 -0.001 0.000 0.267 386 T C 2.184 176.886 174.700 0.004 0.000 1.039 386 T CA 1.751 63.903 62.100 0.087 0.000 1.153 386 T CB -0.738 68.167 68.868 0.061 0.000 0.863 386 T HN 0.044 nan 8.240 nan 0.000 0.428 387 V N 1.279 121.160 119.914 -0.055 0.000 2.515 387 V HA -0.166 3.953 4.120 -0.001 0.000 0.250 387 V C 2.293 178.389 176.094 0.003 0.000 1.058 387 V CA 1.960 64.188 62.300 -0.121 0.000 1.064 387 V CB -0.789 30.852 31.823 -0.302 0.000 0.675 387 V HN 0.604 nan 8.190 nan 0.000 0.461 388 H N 0.852 119.912 119.070 -0.016 0.000 2.423 388 H HA -0.088 4.467 4.556 -0.001 0.000 0.297 388 H C 1.589 176.925 175.328 0.014 0.000 1.075 388 H CA 1.600 57.648 56.048 0.001 0.000 1.342 388 H CB -0.211 29.544 29.762 -0.013 0.000 1.395 388 H HN 0.373 nan 8.280 nan 0.000 0.530 389 D N 0.185 120.438 120.400 -0.245 0.000 2.324 389 D HA 0.058 4.698 4.640 -0.001 0.000 0.235 389 D C -0.062 176.147 176.300 -0.151 0.000 1.095 389 D CA 0.344 54.177 54.000 -0.279 0.000 0.871 389 D CB 0.198 40.928 40.800 -0.117 0.000 0.906 389 D HN 0.460 nan 8.370 nan 0.000 0.522 390 I N 2.127 122.631 120.570 -0.109 0.000 2.442 390 I HA 0.145 4.315 4.170 -0.001 0.000 0.279 390 I C -0.651 175.436 176.117 -0.051 0.000 1.081 390 I CA -0.525 60.739 61.300 -0.060 0.000 1.197 390 I CB 0.232 38.208 38.000 -0.040 0.000 1.394 390 I HN -0.212 nan 8.210 nan 0.000 0.488 391 L N 0.000 121.186 121.223 -0.061 0.000 2.949 391 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 391 L CA 0.000 54.821 54.840 -0.032 0.000 0.813 391 L CB 0.000 42.042 42.059 -0.028 0.000 0.961 391 L HN 0.000 nan 8.230 nan 0.000 0.502