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 2tsy_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 0.000 174.693 174.700 -0.012 0.000 1.109 3 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 3 T CB 0.000 68.827 68.868 -0.068 0.000 0.612 4 L N 0.089 121.326 121.223 0.024 0.000 2.509 4 L HA 0.504 4.843 4.340 -0.001 0.000 0.222 4 L C 0.285 177.172 176.870 0.028 0.000 1.123 4 L CA 0.710 55.562 54.840 0.020 0.000 0.856 4 L CB -0.407 41.669 42.059 0.028 0.000 0.985 4 L HN 0.511 nan 8.230 nan 0.000 0.456 5 L N -1.459 119.792 121.223 0.047 0.000 2.393 5 L HA 0.423 4.762 4.340 -0.001 0.000 0.260 5 L C -0.394 176.434 176.870 -0.070 0.000 1.002 5 L CA -0.852 54.021 54.840 0.054 0.000 0.818 5 L CB 1.575 43.744 42.059 0.183 0.000 1.369 5 L HN -0.200 nan 8.230 nan 0.000 0.412 6 N N 2.796 121.430 118.700 -0.110 0.000 2.442 6 N HA 0.176 4.915 4.740 -0.001 0.000 0.265 6 N C -1.880 173.378 175.510 -0.419 0.000 1.138 6 N CA -1.473 51.437 53.050 -0.233 0.000 0.956 6 N CB 1.160 39.533 38.487 -0.190 0.000 1.067 6 N HN 0.336 nan 8.380 nan 0.000 0.474 7 P HA 0.073 nan 4.420 nan 0.000 0.253 7 P C -0.933 175.962 177.300 -0.674 0.000 1.260 7 P CA 0.408 63.101 63.100 -0.679 0.000 0.800 7 P CB -0.025 31.203 31.700 -0.786 0.000 1.162 8 Y N -0.508 119.502 120.300 -0.484 0.000 2.425 8 Y HA 0.446 4.995 4.550 -0.001 0.000 0.344 8 Y C -0.091 175.422 175.900 -0.645 0.000 0.969 8 Y CA -0.904 56.966 58.100 -0.383 0.000 1.052 8 Y CB 1.542 39.870 38.460 -0.220 0.000 1.215 8 Y HN -0.286 nan 8.280 nan 0.000 0.451 9 F N 2.548 122.527 119.950 0.049 0.000 2.311 9 F HA 0.493 5.020 4.527 -0.001 0.000 0.371 9 F C 1.031 176.786 175.800 -0.075 0.000 1.083 9 F CA -0.291 57.609 58.000 -0.165 0.000 1.113 9 F CB 0.842 39.855 39.000 0.021 0.000 1.349 9 F HN 0.815 nan 8.300 nan 0.000 0.470 10 G N 3.258 111.881 108.800 -0.295 0.000 2.660 10 G HA2 -0.422 3.538 3.960 -0.001 0.000 0.321 10 G HA3 -0.422 3.538 3.960 -0.001 0.000 0.321 10 G C 1.160 176.074 174.900 0.023 0.000 1.246 10 G CA 0.850 45.928 45.100 -0.037 0.000 1.000 10 G HN 0.776 nan 8.290 nan 0.000 0.550 11 E N 0.196 120.294 120.200 -0.170 0.000 2.502 11 E HA 0.335 4.684 4.350 -0.001 0.000 0.194 11 E C 0.227 176.764 176.600 -0.105 0.000 1.062 11 E CA -0.017 56.212 56.400 -0.286 0.000 0.867 11 E CB -0.048 29.341 29.700 -0.517 0.000 0.888 11 E HN 0.354 nan 8.360 nan 0.000 0.510 12 F N 0.668 120.824 119.950 0.344 0.000 2.422 12 F HA 0.652 5.179 4.527 -0.001 0.000 0.333 12 F C 1.142 177.039 175.800 0.161 0.000 1.095 12 F CA 0.283 58.445 58.000 0.269 0.000 1.038 12 F CB 1.981 41.130 39.000 0.247 0.000 1.156 12 F HN 0.124 nan 8.300 nan 0.000 0.483 13 G N 0.375 109.299 108.800 0.208 0.000 2.225 13 G HA2 0.482 4.441 3.960 -0.001 0.000 0.203 13 G HA3 0.482 4.441 3.960 -0.001 0.000 0.203 13 G C -0.290 174.445 174.900 -0.276 0.000 1.335 13 G CA 0.123 45.140 45.100 -0.138 0.000 1.183 13 G HN 1.750 nan 8.290 nan 0.000 0.488 14 G N -1.296 107.068 108.800 -0.725 0.000 2.660 14 G HA2 0.350 4.309 3.960 -0.001 0.000 0.247 14 G HA3 0.350 4.309 3.960 -0.001 0.000 0.247 14 G C -0.001 174.814 174.900 -0.142 0.000 1.328 14 G CA 0.398 45.245 45.100 -0.422 0.000 0.884 14 G HN 1.583 nan 8.290 nan 0.000 0.531 15 M N 0.093 119.526 119.600 -0.278 0.000 3.053 15 M HA 0.276 4.755 4.480 -0.001 0.000 0.293 15 M C -0.963 175.176 176.300 -0.269 0.000 1.470 15 M CA -0.160 55.029 55.300 -0.184 0.000 0.582 15 M CB 1.118 33.613 32.600 -0.174 0.000 1.435 15 M HN 0.422 nan 8.290 nan 0.000 0.451 16 Y N 1.750 122.037 120.300 -0.022 0.000 2.724 16 Y HA 0.269 4.818 4.550 -0.001 0.000 0.354 16 Y C 0.655 176.540 175.900 -0.026 0.000 1.270 16 Y CA -0.573 57.523 58.100 -0.008 0.000 1.902 16 Y CB -0.509 37.963 38.460 0.020 0.000 1.981 16 Y HN 0.266 nan 8.280 nan 0.000 0.428 17 V N -1.399 118.514 119.914 -0.002 0.000 2.769 17 V HA 0.642 4.761 4.120 -0.001 0.000 0.312 17 V C -2.210 173.854 176.094 -0.050 0.000 1.058 17 V CA -3.465 58.818 62.300 -0.028 0.000 0.952 17 V CB 1.159 32.940 31.823 -0.070 0.000 1.019 17 V HN 0.144 nan 8.190 nan 0.000 0.445 18 P HA -0.048 nan 4.420 nan 0.000 0.262 18 P C 0.604 177.828 177.300 -0.127 0.000 1.151 18 P CA 0.625 63.678 63.100 -0.079 0.000 0.757 18 P CB 0.376 32.026 31.700 -0.085 0.000 0.754 19 Q N 3.444 123.176 119.800 -0.113 0.000 2.197 19 Q HA -0.190 4.149 4.340 -0.001 0.000 0.207 19 Q C 1.682 177.567 176.000 -0.191 0.000 0.984 19 Q CA 1.493 57.217 55.803 -0.132 0.000 0.869 19 Q CB -0.595 28.084 28.738 -0.099 0.000 0.906 19 Q HN 0.614 nan 8.270 nan 0.000 0.426 20 I N -0.626 119.813 120.570 -0.218 0.000 2.335 20 I HA -0.254 3.916 4.170 -0.001 0.000 0.251 20 I C 1.230 176.994 176.117 -0.588 0.000 1.129 20 I CA 1.008 62.108 61.300 -0.333 0.000 1.402 20 I CB 0.145 37.996 38.000 -0.248 0.000 1.069 20 I HN 0.267 nan 8.210 nan 0.000 0.424 21 L N -0.207 120.700 121.223 -0.526 0.000 2.492 21 L HA -0.077 4.262 4.340 -0.001 0.000 0.223 21 L C 2.354 178.958 176.870 -0.444 0.000 1.132 21 L CA 0.004 54.448 54.840 -0.660 0.000 0.850 21 L CB -0.379 41.345 42.059 -0.557 0.000 0.966 21 L HN 0.252 nan 8.230 nan 0.000 0.454 22 M N 0.171 119.590 119.600 -0.302 0.000 2.108 22 M HA -0.126 4.354 4.480 -0.001 0.000 0.261 22 M C -0.194 176.000 176.300 -0.178 0.000 1.066 22 M CA 2.131 57.311 55.300 -0.200 0.000 1.107 22 M CB -1.950 30.556 32.600 -0.155 0.000 1.356 22 M HN 0.084 nan 8.290 nan 0.000 0.406 23 P HA -0.033 nan 4.420 nan 0.000 0.218 23 P C 1.271 178.517 177.300 -0.091 0.000 1.149 23 P CA 1.745 64.775 63.100 -0.117 0.000 0.817 23 P CB -0.259 31.381 31.700 -0.100 0.000 0.785 24 A N -0.091 122.635 122.820 -0.157 0.000 1.865 24 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 24 A C 2.213 179.798 177.584 0.002 0.000 1.191 24 A CA 1.632 53.628 52.037 -0.069 0.000 0.623 24 A CB -1.749 17.089 19.000 -0.270 0.000 0.826 24 A HN 0.121 nan 8.150 nan 0.000 0.444 25 L N -0.580 120.615 121.223 -0.047 0.000 2.083 25 L HA -0.231 4.108 4.340 -0.001 0.000 0.209 25 L C 2.227 179.058 176.870 -0.065 0.000 1.083 25 L CA 1.739 56.548 54.840 -0.051 0.000 0.752 25 L CB -0.646 41.378 42.059 -0.058 0.000 0.899 25 L HN 0.461 nan 8.230 nan 0.000 0.433 26 N N -0.862 117.809 118.700 -0.049 0.000 2.244 26 N HA -0.207 4.532 4.740 -0.001 0.000 0.183 26 N C 1.829 177.330 175.510 -0.015 0.000 1.016 26 N CA 0.639 53.671 53.050 -0.030 0.000 0.866 26 N CB -0.055 38.412 38.487 -0.034 0.000 0.980 26 N HN 0.361 nan 8.380 nan 0.000 0.430 27 Q N 0.438 120.237 119.800 -0.000 0.000 2.046 27 Q HA -0.127 4.212 4.340 -0.001 0.000 0.200 27 Q C 1.953 177.970 176.000 0.030 0.000 0.975 27 Q CA 1.006 56.825 55.803 0.027 0.000 0.836 27 Q CB -0.049 28.727 28.738 0.063 0.000 0.896 27 Q HN 0.290 nan 8.270 nan 0.000 0.428 28 L N 1.421 122.656 121.223 0.021 0.000 2.017 28 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 28 L C 2.233 179.083 176.870 -0.034 0.000 1.073 28 L CA 2.207 57.045 54.840 -0.003 0.000 0.745 28 L CB -0.674 41.325 42.059 -0.100 0.000 0.894 28 L HN 0.339 nan 8.230 nan 0.000 0.432 29 E N -0.856 119.300 120.200 -0.073 0.000 2.160 29 E HA -0.238 4.111 4.350 -0.001 0.000 0.195 29 E C 1.914 178.536 176.600 0.036 0.000 0.991 29 E CA 1.307 57.682 56.400 -0.042 0.000 0.810 29 E CB 0.007 29.684 29.700 -0.038 0.000 0.742 29 E HN 0.638 nan 8.360 nan 0.000 0.466 30 E N 0.084 120.291 120.200 0.012 0.000 2.028 30 E HA -0.165 4.184 4.350 -0.001 0.000 0.190 30 E C 2.125 178.713 176.600 -0.020 0.000 0.984 30 E CA 0.766 57.165 56.400 -0.000 0.000 0.800 30 E CB -0.163 29.535 29.700 -0.003 0.000 0.758 30 E HN 0.309 nan 8.360 nan 0.000 0.448 31 A N 1.556 124.372 122.820 -0.007 0.000 1.884 31 A HA -0.245 4.074 4.320 -0.001 0.000 0.219 31 A C 2.041 179.568 177.584 -0.094 0.000 1.197 31 A CA 1.678 53.695 52.037 -0.032 0.000 0.637 31 A CB -0.989 18.023 19.000 0.019 0.000 0.827 31 A HN 0.332 nan 8.150 nan 0.000 0.450 32 F N 0.736 120.583 119.950 -0.172 0.000 2.095 32 F HA -0.181 4.346 4.527 -0.001 0.000 0.298 32 F C 2.285 177.964 175.800 -0.203 0.000 1.104 32 F CA 2.096 59.958 58.000 -0.230 0.000 1.232 32 F CB -0.479 38.364 39.000 -0.261 0.000 0.987 32 F HN 0.028 nan 8.300 nan 0.000 0.475 33 V N 1.082 120.850 119.914 -0.243 0.000 2.358 33 V HA -0.278 3.841 4.120 -0.001 0.000 0.246 33 V C 2.477 178.408 176.094 -0.272 0.000 1.047 33 V CA 2.185 64.325 62.300 -0.267 0.000 1.035 33 V CB -0.706 31.077 31.823 -0.067 0.000 0.658 33 V HN 0.290 nan 8.190 nan 0.000 0.452 34 R N 0.506 120.880 120.500 -0.210 0.000 2.070 34 R HA -0.144 4.196 4.340 -0.001 0.000 0.232 34 R C 2.518 178.669 176.300 -0.248 0.000 1.138 34 R CA 1.607 57.603 56.100 -0.173 0.000 0.936 34 R CB -0.838 29.388 30.300 -0.123 0.000 0.839 34 R HN 0.503 nan 8.270 nan 0.000 0.429 35 A N 1.131 123.705 122.820 -0.410 0.000 1.892 35 A HA -0.265 4.055 4.320 -0.001 0.000 0.218 35 A C 2.140 179.421 177.584 -0.504 0.000 1.188 35 A CA 1.610 53.234 52.037 -0.687 0.000 0.631 35 A CB -0.514 17.677 19.000 -1.348 0.000 0.822 35 A HN 0.208 nan 8.150 nan 0.000 0.447 36 Q N -0.683 118.801 119.800 -0.528 0.000 2.291 36 Q HA -0.040 4.299 4.340 -0.001 0.000 0.206 36 Q C 1.813 177.738 176.000 -0.126 0.000 0.976 36 Q CA 1.699 57.309 55.803 -0.322 0.000 0.875 36 Q CB -0.179 28.234 28.738 -0.543 0.000 0.927 36 Q HN 0.719 nan 8.270 nan 0.000 0.450 37 K N -0.323 119.999 120.400 -0.131 0.000 2.352 37 K HA 0.013 4.333 4.320 -0.001 0.000 0.194 37 K C -0.214 176.380 176.600 -0.010 0.000 1.038 37 K CA 0.061 56.316 56.287 -0.052 0.000 1.023 37 K CB 0.454 32.917 32.500 -0.060 0.000 0.840 37 K HN 0.039 nan 8.250 nan 0.000 0.519 38 D N 1.385 121.780 120.400 -0.009 0.000 2.346 38 D HA 0.018 4.657 4.640 -0.001 0.000 0.260 38 D C -1.971 174.395 176.300 0.110 0.000 1.252 38 D CA -2.118 51.910 54.000 0.047 0.000 0.895 38 D CB 1.398 42.228 40.800 0.050 0.000 1.097 38 D HN -0.077 nan 8.370 nan 0.000 0.489 39 P HA -0.095 nan 4.420 nan 0.000 0.218 39 P C 0.708 178.058 177.300 0.084 0.000 1.149 39 P CA 0.877 64.022 63.100 0.076 0.000 0.817 39 P CB 0.361 32.089 31.700 0.047 0.000 0.785 40 E N -1.788 118.462 120.200 0.083 0.000 2.268 40 E HA -0.120 4.230 4.350 -0.001 0.000 0.195 40 E C 1.538 178.196 176.600 0.097 0.000 0.995 40 E CA 0.694 57.136 56.400 0.071 0.000 0.836 40 E CB -0.917 28.820 29.700 0.060 0.000 0.763 40 E HN 0.303 nan 8.360 nan 0.000 0.491 41 F N 0.943 120.900 119.950 0.011 0.000 2.179 41 F HA -0.083 4.443 4.527 -0.001 0.000 0.292 41 F C 1.991 177.823 175.800 0.053 0.000 1.089 41 F CA 0.876 58.883 58.000 0.012 0.000 1.295 41 F CB 0.123 39.115 39.000 -0.013 0.000 1.041 41 F HN -0.135 nan 8.300 nan 0.000 0.487 42 Q N 1.012 120.946 119.800 0.222 0.000 2.061 42 Q HA -0.194 4.146 4.340 -0.001 0.000 0.204 42 Q C 2.525 178.545 176.000 0.034 0.000 0.984 42 Q CA 1.763 57.666 55.803 0.168 0.000 0.846 42 Q CB -1.346 27.503 28.738 0.184 0.000 0.902 42 Q HN 0.540 nan 8.270 nan 0.000 0.421 43 A N 1.538 124.368 122.820 0.016 0.000 1.908 43 A HA -0.261 4.059 4.320 -0.001 0.000 0.218 43 A C 2.018 179.565 177.584 -0.060 0.000 1.181 43 A CA 2.130 54.157 52.037 -0.017 0.000 0.627 43 A CB -0.591 18.405 19.000 -0.005 0.000 0.818 43 A HN 0.595 nan 8.150 nan 0.000 0.445 44 Q N -2.701 117.039 119.800 -0.101 0.000 2.408 44 Q HA 0.086 4.425 4.340 -0.001 0.000 0.205 44 Q C 1.659 177.571 176.000 -0.145 0.000 0.919 44 Q CA 0.562 56.293 55.803 -0.120 0.000 0.932 44 Q CB -0.301 28.366 28.738 -0.118 0.000 1.058 44 Q HN 0.456 nan 8.270 nan 0.000 0.517 45 F N 2.276 121.963 119.950 -0.438 0.000 2.113 45 F HA 0.058 4.584 4.527 -0.001 0.000 0.297 45 F C 2.219 177.876 175.800 -0.240 0.000 1.103 45 F CA 0.943 58.665 58.000 -0.463 0.000 1.248 45 F CB -0.840 37.797 39.000 -0.604 0.000 0.999 45 F HN 0.158 nan 8.300 nan 0.000 0.475 46 A N 0.184 122.875 122.820 -0.214 0.000 1.859 46 A HA -0.306 4.013 4.320 -0.001 0.000 0.217 46 A C 2.286 179.768 177.584 -0.171 0.000 1.198 46 A CA 2.149 54.048 52.037 -0.229 0.000 0.629 46 A CB -1.518 17.412 19.000 -0.115 0.000 0.830 46 A HN 0.534 nan 8.150 nan 0.000 0.446 47 D N -0.215 120.118 120.400 -0.111 0.000 2.133 47 D HA -0.158 4.481 4.640 -0.001 0.000 0.195 47 D C 1.826 178.087 176.300 -0.065 0.000 0.997 47 D CA 1.631 55.585 54.000 -0.076 0.000 0.840 47 D CB -0.084 40.679 40.800 -0.062 0.000 0.947 47 D HN 0.454 nan 8.370 nan 0.000 0.452 48 L N 0.219 121.396 121.223 -0.076 0.000 2.313 48 L HA -0.014 4.326 4.340 -0.001 0.000 0.214 48 L C 2.586 179.456 176.870 0.001 0.000 1.119 48 L CA 0.029 54.865 54.840 -0.007 0.000 0.809 48 L CB -0.048 41.999 42.059 -0.019 0.000 0.933 48 L HN 0.060 nan 8.230 nan 0.000 0.449 49 L N -0.283 120.847 121.223 -0.156 0.000 2.072 49 L HA -0.172 4.167 4.340 -0.001 0.000 0.205 49 L C 2.664 179.470 176.870 -0.107 0.000 1.079 49 L CA 1.266 55.990 54.840 -0.193 0.000 0.752 49 L CB -0.324 41.487 42.059 -0.413 0.000 0.906 49 L HN 0.235 nan 8.230 nan 0.000 0.436 50 K N 0.151 120.490 120.400 -0.101 0.000 1.991 50 K HA -0.121 4.198 4.320 -0.001 0.000 0.207 50 K C 1.728 178.304 176.600 -0.042 0.000 1.045 50 K CA 1.495 57.741 56.287 -0.068 0.000 0.937 50 K CB 0.101 32.560 32.500 -0.068 0.000 0.720 50 K HN 0.253 nan 8.250 nan 0.000 0.438 51 N N -0.819 117.869 118.700 -0.019 0.000 2.424 51 N HA -0.082 4.658 4.740 -0.001 0.000 0.178 51 N C 1.162 176.697 175.510 0.041 0.000 1.060 51 N CA 0.664 53.714 53.050 -0.001 0.000 0.901 51 N CB 0.276 38.764 38.487 0.003 0.000 0.979 51 N HN 0.304 nan 8.380 nan 0.000 0.451 52 Y N 0.510 120.762 120.300 -0.080 0.000 2.607 52 Y HA 0.431 4.980 4.550 -0.001 0.000 0.276 52 Y C 2.070 177.926 175.900 -0.074 0.000 1.117 52 Y CA 0.440 58.487 58.100 -0.088 0.000 1.273 52 Y CB -0.095 38.330 38.460 -0.058 0.000 1.282 52 Y HN -0.056 nan 8.280 nan 0.000 0.514 53 A N 0.153 122.923 122.820 -0.083 0.000 1.975 53 A HA 0.420 4.739 4.320 -0.001 0.000 0.215 53 A C 1.337 178.868 177.584 -0.089 0.000 1.170 53 A CA 0.953 52.930 52.037 -0.099 0.000 0.656 53 A CB -0.958 18.045 19.000 0.003 0.000 0.821 53 A HN 0.965 nan 8.150 nan 0.000 0.449 54 G N -0.846 107.905 108.800 -0.082 0.000 2.943 54 G HA2 0.058 4.018 3.960 -0.001 0.000 0.250 54 G HA3 0.058 4.018 3.960 -0.001 0.000 0.250 54 G C -0.429 174.442 174.900 -0.047 0.000 0.996 54 G CA 0.063 45.121 45.100 -0.069 0.000 1.248 54 G HN 0.850 nan 8.290 nan 0.000 0.589 55 R N 1.791 122.261 120.500 -0.050 0.000 2.651 55 R HA 0.764 5.104 4.340 -0.001 0.000 0.278 55 R C -2.723 173.551 176.300 -0.044 0.000 1.010 55 R CA -1.677 54.396 56.100 -0.046 0.000 0.896 55 R CB 2.029 32.289 30.300 -0.067 0.000 1.211 55 R HN 0.152 nan 8.270 nan 0.000 0.456 56 P HA 0.138 nan 4.420 nan 0.000 0.271 56 P C -0.781 176.513 177.300 -0.010 0.000 1.216 56 P CA -0.148 62.940 63.100 -0.021 0.000 0.771 56 P CB 1.072 32.763 31.700 -0.014 0.000 0.864 57 T N 1.728 116.281 114.554 -0.001 0.000 2.868 57 T HA 0.441 4.790 4.350 -0.001 0.000 0.292 57 T C 0.412 175.123 174.700 0.020 0.000 1.028 57 T CA -0.090 62.017 62.100 0.011 0.000 1.059 57 T CB 0.467 69.347 68.868 0.020 0.000 0.991 57 T HN 0.449 nan 8.240 nan 0.000 0.531 58 A N 1.706 124.542 122.820 0.026 0.000 2.286 58 A HA 0.651 4.971 4.320 -0.001 0.000 0.286 58 A C -0.574 177.044 177.584 0.057 0.000 1.097 58 A CA -0.529 51.530 52.037 0.037 0.000 0.821 58 A CB 0.270 19.292 19.000 0.036 0.000 1.076 58 A HN 0.650 nan 8.150 nan 0.000 0.490 59 L N 1.453 122.720 121.223 0.074 0.000 2.324 59 L HA 0.423 4.763 4.340 -0.001 0.000 0.274 59 L C -0.147 176.845 176.870 0.203 0.000 1.012 59 L CA 0.309 55.219 54.840 0.118 0.000 0.859 59 L CB 1.143 43.239 42.059 0.060 0.000 1.224 59 L HN 0.627 nan 8.230 nan 0.000 0.429 60 T N 4.464 119.128 114.554 0.184 0.000 2.749 60 T HA 0.182 4.531 4.350 -0.001 0.000 0.295 60 T C 0.012 174.769 174.700 0.095 0.000 0.936 60 T CA -0.299 61.881 62.100 0.133 0.000 1.060 60 T CB 0.502 69.406 68.868 0.060 0.000 0.904 60 T HN 0.421 nan 8.240 nan 0.000 0.500 61 K N 2.804 123.153 120.400 -0.085 0.000 2.379 61 K HA 0.154 4.473 4.320 -0.001 0.000 0.284 61 K C -0.367 176.078 176.600 -0.259 0.000 1.044 61 K CA -0.555 55.430 56.287 -0.503 0.000 0.974 61 K CB 0.189 32.344 32.500 -0.576 0.000 0.962 61 K HN 0.625 nan 8.250 nan 0.000 0.474 62 C N 4.872 124.033 119.300 -0.231 0.000 2.657 62 C HA 0.042 4.501 4.460 -0.001 0.000 0.404 62 C C 1.566 176.485 174.990 -0.118 0.000 1.369 62 C CA -0.477 58.465 59.018 -0.126 0.000 1.665 62 C CB -0.093 27.592 27.740 -0.091 0.000 2.453 62 C HN 0.925 nan 8.230 nan 0.000 0.599 63 Q N 2.040 121.793 119.800 -0.078 0.000 2.062 63 Q HA -0.044 4.295 4.340 -0.001 0.000 0.196 63 Q C 1.877 177.850 176.000 -0.046 0.000 0.967 63 Q CA 1.675 57.441 55.803 -0.061 0.000 0.832 63 Q CB 0.112 28.825 28.738 -0.041 0.000 0.899 63 Q HN 0.699 nan 8.270 nan 0.000 0.442 64 N N -0.429 118.255 118.700 -0.027 0.000 2.454 64 N HA 0.058 4.798 4.740 -0.001 0.000 0.177 64 N C 1.748 177.231 175.510 -0.046 0.000 1.049 64 N CA 0.671 53.709 53.050 -0.020 0.000 0.887 64 N CB 0.294 38.800 38.487 0.032 0.000 1.095 64 N HN 0.349 nan 8.380 nan 0.000 0.446 65 I N 0.320 120.868 120.570 -0.036 0.000 2.614 65 I HA -0.058 4.111 4.170 -0.001 0.000 0.258 65 I C 1.344 177.421 176.117 -0.067 0.000 1.189 65 I CA 1.206 62.471 61.300 -0.059 0.000 1.462 65 I CB -0.887 37.098 38.000 -0.025 0.000 1.092 65 I HN -0.082 nan 8.210 nan 0.000 0.442 66 T N -0.329 114.188 114.554 -0.061 0.000 3.169 66 T HA 0.477 4.827 4.350 -0.001 0.000 0.250 66 T C 0.964 175.630 174.700 -0.057 0.000 1.111 66 T CA 0.086 62.151 62.100 -0.058 0.000 1.010 66 T CB -0.504 68.329 68.868 -0.058 0.000 0.984 66 T HN 0.409 nan 8.240 nan 0.000 0.537 67 A N 1.213 123.995 122.820 -0.063 0.000 2.553 67 A HA 0.491 4.811 4.320 -0.001 0.000 0.258 67 A C 1.549 179.102 177.584 -0.051 0.000 1.069 67 A CA 0.214 52.217 52.037 -0.056 0.000 0.767 67 A CB -1.263 17.698 19.000 -0.064 0.000 0.997 67 A HN 1.522 nan 8.150 nan 0.000 0.512 68 G N 2.549 111.324 108.800 -0.041 0.000 2.248 68 G HA2 -0.011 3.948 3.960 -0.001 0.000 0.263 68 G HA3 -0.011 3.948 3.960 -0.001 0.000 0.263 68 G C 0.062 174.942 174.900 -0.034 0.000 1.082 68 G CA 0.286 45.365 45.100 -0.036 0.000 0.863 68 G HN 1.441 nan 8.290 nan 0.000 0.495 69 T N -1.031 113.503 114.554 -0.034 0.000 2.889 69 T HA 0.531 4.880 4.350 -0.001 0.000 0.315 69 T C 0.588 175.272 174.700 -0.028 0.000 1.291 69 T CA -0.903 61.177 62.100 -0.032 0.000 1.028 69 T CB 1.518 70.364 68.868 -0.038 0.000 1.235 69 T HN 0.085 nan 8.240 nan 0.000 0.491 70 R N 0.894 121.380 120.500 -0.023 0.000 2.391 70 R HA 0.158 4.497 4.340 -0.001 0.000 0.249 70 R C 0.077 176.367 176.300 -0.016 0.000 0.957 70 R CA -0.034 56.056 56.100 -0.018 0.000 1.093 70 R CB -0.170 30.122 30.300 -0.014 0.000 1.156 70 R HN 0.500 nan 8.270 nan 0.000 0.526 71 T N 2.149 116.690 114.554 -0.022 0.000 2.752 71 T HA 0.115 4.464 4.350 -0.001 0.000 0.295 71 T C 0.297 174.985 174.700 -0.022 0.000 0.923 71 T CA 0.455 62.544 62.100 -0.019 0.000 1.112 71 T CB 1.202 70.055 68.868 -0.025 0.000 0.884 71 T HN -0.004 nan 8.240 nan 0.000 0.525 72 T N 4.457 119.008 114.554 -0.006 0.000 2.806 72 T HA 0.446 4.796 4.350 -0.001 0.000 0.290 72 T C -0.274 174.424 174.700 -0.004 0.000 0.966 72 T CA -0.561 61.524 62.100 -0.024 0.000 1.060 72 T CB 0.642 69.527 68.868 0.028 0.000 0.927 72 T HN 0.332 nan 8.240 nan 0.000 0.485 73 L N 4.749 125.928 121.223 -0.072 0.000 2.388 73 L HA 0.473 4.813 4.340 -0.001 0.000 0.267 73 L C -1.360 175.475 176.870 -0.057 0.000 0.995 73 L CA -0.611 54.220 54.840 -0.015 0.000 0.864 73 L CB 0.263 42.306 42.059 -0.026 0.000 1.216 73 L HN 0.598 nan 8.230 nan 0.000 0.430 74 Y N 4.057 124.363 120.300 0.010 0.000 2.307 74 Y HA 0.512 5.061 4.550 -0.001 0.000 0.324 74 Y C -0.158 175.756 175.900 0.023 0.000 1.238 74 Y CA -0.328 57.783 58.100 0.017 0.000 1.280 74 Y CB 1.184 39.658 38.460 0.024 0.000 1.248 74 Y HN 0.371 nan 8.280 nan 0.000 0.508 75 L N 2.341 123.680 121.223 0.193 0.000 2.334 75 L HA 0.454 4.793 4.340 -0.001 0.000 0.273 75 L C -0.674 176.269 176.870 0.123 0.000 1.013 75 L CA -1.197 53.717 54.840 0.122 0.000 0.816 75 L CB 1.682 43.785 42.059 0.074 0.000 1.278 75 L HN 0.460 nan 8.230 nan 0.000 0.431 76 K N 2.075 122.533 120.400 0.097 0.000 2.235 76 K HA 0.413 4.733 4.320 -0.001 0.000 0.266 76 K C -0.294 176.347 176.600 0.068 0.000 0.980 76 K CA -0.286 56.051 56.287 0.084 0.000 0.849 76 K CB 0.803 33.353 32.500 0.084 0.000 1.098 76 K HN 0.219 nan 8.250 nan 0.000 0.445 77 R N 3.986 124.522 120.500 0.060 0.000 4.680 77 R HA 0.069 4.409 4.340 -0.001 0.000 0.222 77 R C -0.186 176.142 176.300 0.046 0.000 1.803 77 R CA -0.089 56.041 56.100 0.048 0.000 1.560 77 R CB 0.098 30.422 30.300 0.040 0.000 1.412 77 R HN 0.697 nan 8.270 nan 0.000 0.815 78 E N 0.961 121.196 120.200 0.058 0.000 2.401 78 E HA -0.162 4.188 4.350 -0.001 0.000 0.199 78 E C 1.099 177.737 176.600 0.062 0.000 1.023 78 E CA 0.786 57.228 56.400 0.070 0.000 0.859 78 E CB 0.188 29.954 29.700 0.111 0.000 0.780 78 E HN 0.503 nan 8.360 nan 0.000 0.523 79 D N 0.394 120.825 120.400 0.052 0.000 2.263 79 D HA -0.184 4.455 4.640 -0.001 0.000 0.208 79 D C 1.528 177.843 176.300 0.025 0.000 0.971 79 D CA 0.532 54.556 54.000 0.041 0.000 0.867 79 D CB -0.356 40.464 40.800 0.033 0.000 0.929 79 D HN 0.257 nan 8.370 nan 0.000 0.492 80 L N -0.036 121.200 121.223 0.022 0.000 2.645 80 L HA 0.191 4.530 4.340 -0.001 0.000 0.234 80 L C 0.440 177.316 176.870 0.009 0.000 1.165 80 L CA -0.467 54.380 54.840 0.012 0.000 0.944 80 L CB -0.056 42.008 42.059 0.009 0.000 1.149 80 L HN 0.010 nan 8.230 nan 0.000 0.446 81 L N -0.267 120.964 121.223 0.014 0.000 2.312 81 L HA 0.272 4.611 4.340 -0.001 0.000 0.281 81 L C 0.411 177.287 176.870 0.011 0.000 1.070 81 L CA -0.411 54.435 54.840 0.009 0.000 0.805 81 L CB 0.606 42.671 42.059 0.009 0.000 1.174 81 L HN 0.025 nan 8.230 nan 0.000 0.434 82 H N 3.852 122.852 119.070 -0.116 0.000 3.216 82 H HA 0.318 4.873 4.556 -0.001 0.000 0.283 82 H C 1.021 176.282 175.328 -0.112 0.000 0.921 82 H CA 0.960 56.909 56.048 -0.164 0.000 1.419 82 H CB 0.138 29.704 29.762 -0.326 0.000 1.460 82 H HN 0.775 nan 8.280 nan 0.000 0.553 83 G N 2.697 111.310 108.800 -0.312 0.000 2.339 83 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.209 83 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.209 83 G C 1.079 175.911 174.900 -0.115 0.000 1.015 83 G CA 0.440 45.360 45.100 -0.301 0.000 0.635 83 G HN 1.787 nan 8.290 nan 0.000 0.499 84 G N -0.681 108.081 108.800 -0.063 0.000 2.143 84 G HA2 0.491 4.450 3.960 -0.001 0.000 0.175 84 G HA3 0.491 4.450 3.960 -0.001 0.000 0.175 84 G C 0.411 175.320 174.900 0.015 0.000 1.004 84 G CA 0.935 46.029 45.100 -0.010 0.000 0.671 84 G HN 2.585 nan 8.290 nan 0.000 0.512 85 A N -0.876 121.949 122.820 0.008 0.000 2.583 85 A HA 0.676 4.996 4.320 -0.001 0.000 0.292 85 A C 0.842 178.438 177.584 0.020 0.000 1.045 85 A CA 0.553 52.625 52.037 0.059 0.000 0.672 85 A CB -0.138 18.900 19.000 0.063 0.000 1.283 85 A HN 1.347 nan 8.150 nan 0.000 0.419 86 H N 0.232 119.315 119.070 0.021 0.000 2.426 86 H HA -0.127 4.429 4.556 -0.001 0.000 0.298 86 H C 1.505 176.860 175.328 0.046 0.000 1.107 86 H CA 2.409 58.474 56.048 0.030 0.000 1.298 86 H CB -1.273 28.506 29.762 0.027 0.000 1.377 86 H HN 0.565 nan 8.280 nan 0.000 0.519 87 T N 1.123 115.148 114.554 -0.882 0.000 2.624 87 T HA -0.249 4.100 4.350 -0.001 0.000 0.266 87 T C 1.885 176.487 174.700 -0.164 0.000 1.050 87 T CA 3.106 64.892 62.100 -0.524 0.000 1.163 87 T CB -0.758 67.914 68.868 -0.326 0.000 0.861 87 T HN 0.612 nan 8.240 nan 0.000 0.443 88 T N 2.381 116.866 114.554 -0.116 0.000 2.822 88 T HA -0.118 4.231 4.350 -0.001 0.000 0.270 88 T C 1.853 176.569 174.700 0.028 0.000 1.064 88 T CA 1.004 63.080 62.100 -0.041 0.000 1.131 88 T CB -0.336 68.492 68.868 -0.066 0.000 0.858 88 T HN 0.500 nan 8.240 nan 0.000 0.483 89 N N 0.968 119.694 118.700 0.044 0.000 2.216 89 N HA -0.089 4.651 4.740 -0.001 0.000 0.183 89 N C 2.008 177.671 175.510 0.255 0.000 1.017 89 N CA 0.685 53.801 53.050 0.110 0.000 0.861 89 N CB -0.231 38.318 38.487 0.103 0.000 0.986 89 N HN 0.510 nan 8.380 nan 0.000 0.428 90 Q N 1.489 121.426 119.800 0.227 0.000 2.049 90 Q HA -0.041 4.298 4.340 -0.001 0.000 0.198 90 Q C 1.943 178.078 176.000 0.225 0.000 0.971 90 Q CA 1.039 57.022 55.803 0.300 0.000 0.833 90 Q CB 0.054 28.937 28.738 0.241 0.000 0.896 90 Q HN 0.045 nan 8.270 nan 0.000 0.434 91 V N 1.710 121.718 119.914 0.158 0.000 2.568 91 V HA -0.267 3.853 4.120 -0.001 0.000 0.253 91 V C 2.406 178.542 176.094 0.071 0.000 1.072 91 V CA 1.306 63.669 62.300 0.104 0.000 1.084 91 V CB -0.482 31.363 31.823 0.037 0.000 0.676 91 V HN 0.355 nan 8.190 nan 0.000 0.469 92 L N -0.192 121.101 121.223 0.116 0.000 2.095 92 L HA 0.018 4.357 4.340 -0.001 0.000 0.204 92 L C 2.651 179.504 176.870 -0.029 0.000 1.080 92 L CA 1.550 56.457 54.840 0.112 0.000 0.759 92 L CB -1.128 41.066 42.059 0.226 0.000 0.914 92 L HN 0.449 nan 8.230 nan 0.000 0.439 93 G N -0.912 107.703 108.800 -0.308 0.000 2.421 93 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.216 93 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.216 93 G C 1.494 176.260 174.900 -0.223 0.000 1.171 93 G CA 0.325 44.734 45.100 -1.153 0.000 0.775 93 G HN 0.315 nan 8.290 nan 0.000 0.543 94 Q N -0.199 119.644 119.800 0.072 0.000 2.170 94 Q HA 0.022 4.362 4.340 -0.001 0.000 0.203 94 Q C 2.904 178.872 176.000 -0.053 0.000 0.976 94 Q CA 1.057 56.956 55.803 0.161 0.000 0.858 94 Q CB -0.165 28.695 28.738 0.204 0.000 0.907 94 Q HN 0.495 nan 8.270 nan 0.000 0.433 95 A N 0.030 122.819 122.820 -0.052 0.000 1.929 95 A HA -0.130 4.189 4.320 -0.001 0.000 0.216 95 A C 1.869 179.431 177.584 -0.037 0.000 1.176 95 A CA 0.721 52.712 52.037 -0.077 0.000 0.628 95 A CB -0.389 18.581 19.000 -0.051 0.000 0.816 95 A HN 0.306 nan 8.150 nan 0.000 0.444 96 L N -0.854 120.368 121.223 -0.000 0.000 2.046 96 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 96 L C 2.315 179.293 176.870 0.180 0.000 1.077 96 L CA 1.326 56.212 54.840 0.077 0.000 0.747 96 L CB -0.703 41.361 42.059 0.009 0.000 0.896 96 L HN 0.309 nan 8.230 nan 0.000 0.432 97 L N -0.809 120.526 121.223 0.188 0.000 2.046 97 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 97 L C 2.600 179.495 176.870 0.041 0.000 1.077 97 L CA 1.990 56.898 54.840 0.115 0.000 0.747 97 L CB -1.294 40.854 42.059 0.149 0.000 0.896 97 L HN 0.281 nan 8.230 nan 0.000 0.432 98 A N -1.112 121.661 122.820 -0.079 0.000 1.917 98 A HA -0.237 4.083 4.320 -0.001 0.000 0.219 98 A C 2.362 179.961 177.584 0.025 0.000 1.182 98 A CA 1.754 53.747 52.037 -0.073 0.000 0.633 98 A CB -0.416 18.467 19.000 -0.195 0.000 0.819 98 A HN 0.331 nan 8.150 nan 0.000 0.448 99 K N -0.898 119.515 120.400 0.022 0.000 2.062 99 K HA -0.081 4.238 4.320 -0.001 0.000 0.205 99 K C 2.241 178.872 176.600 0.052 0.000 1.051 99 K CA 1.001 57.309 56.287 0.035 0.000 0.941 99 K CB -0.280 32.235 32.500 0.025 0.000 0.719 99 K HN 0.468 nan 8.250 nan 0.000 0.440 100 R N 0.689 121.230 120.500 0.068 0.000 2.127 100 R HA -0.020 4.320 4.340 -0.001 0.000 0.238 100 R C 1.355 177.687 176.300 0.053 0.000 1.134 100 R CA 1.074 57.213 56.100 0.066 0.000 0.975 100 R CB -0.007 30.336 30.300 0.072 0.000 0.865 100 R HN 0.126 nan 8.270 nan 0.000 0.447 101 M N -0.123 119.516 119.600 0.066 0.000 2.723 101 M HA 0.164 4.643 4.480 -0.001 0.000 0.270 101 M C 0.676 177.023 176.300 0.078 0.000 1.282 101 M CA 0.308 55.654 55.300 0.077 0.000 0.995 101 M CB 1.029 33.699 32.600 0.116 0.000 1.430 101 M HN 0.317 nan 8.290 nan 0.000 0.477 102 G N 1.061 109.897 108.800 0.061 0.000 2.309 102 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.286 102 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.286 102 G C 0.265 175.204 174.900 0.066 0.000 1.002 102 G CA 0.472 45.605 45.100 0.054 0.000 0.786 102 G HN 0.388 nan 8.290 nan 0.000 0.511 103 K N -0.078 120.374 120.400 0.086 0.000 2.107 103 K HA 0.564 4.884 4.320 -0.001 0.000 0.251 103 K C 1.288 177.934 176.600 0.077 0.000 1.012 103 K CA 0.304 56.654 56.287 0.105 0.000 0.920 103 K CB 1.381 33.976 32.500 0.158 0.000 1.033 103 K HN 0.511 nan 8.250 nan 0.000 0.478 104 S N -1.229 114.520 115.700 0.080 0.000 2.733 104 S HA 0.157 4.626 4.470 -0.001 0.000 0.270 104 S C -0.003 174.635 174.600 0.063 0.000 1.062 104 S CA -0.517 57.717 58.200 0.058 0.000 1.256 104 S CB 0.497 63.723 63.200 0.044 0.000 1.187 104 S HN 0.557 nan 8.310 nan 0.000 0.666 105 E N 0.736 120.992 120.200 0.092 0.000 2.281 105 E HA 0.659 5.009 4.350 -0.001 0.000 0.257 105 E C -1.300 175.368 176.600 0.114 0.000 0.971 105 E CA -1.086 55.369 56.400 0.091 0.000 0.839 105 E CB 1.315 31.079 29.700 0.106 0.000 1.238 105 E HN 0.098 nan 8.360 nan 0.000 0.412 106 I N 2.009 122.641 120.570 0.103 0.000 2.571 106 I HA 0.327 4.496 4.170 -0.001 0.000 0.289 106 I C -1.079 175.112 176.117 0.124 0.000 1.115 106 I CA -0.527 60.837 61.300 0.108 0.000 1.045 106 I CB 1.438 39.465 38.000 0.045 0.000 1.238 106 I HN 0.435 nan 8.210 nan 0.000 0.424 107 I N 5.055 125.732 120.570 0.179 0.000 2.562 107 I HA 0.871 5.040 4.170 -0.001 0.000 0.301 107 I C 0.229 176.514 176.117 0.279 0.000 1.003 107 I CA -0.233 61.215 61.300 0.246 0.000 1.127 107 I CB 1.971 40.172 38.000 0.336 0.000 1.304 107 I HN 0.672 nan 8.210 nan 0.000 0.446 108 A N 3.583 126.565 122.820 0.269 0.000 2.602 108 A HA 0.877 5.196 4.320 -0.001 0.000 0.290 108 A C -1.454 176.318 177.584 0.315 0.000 1.114 108 A CA -0.567 51.619 52.037 0.247 0.000 0.683 108 A CB 1.813 20.885 19.000 0.121 0.000 1.281 108 A HN 0.631 nan 8.150 nan 0.000 0.416 109 E N 0.366 120.740 120.200 0.290 0.000 2.312 109 E HA 0.781 5.130 4.350 -0.001 0.000 0.267 109 E C -1.295 175.403 176.600 0.164 0.000 0.894 109 E CA -0.632 55.917 56.400 0.248 0.000 0.773 109 E CB 1.984 31.822 29.700 0.230 0.000 1.241 109 E HN 0.549 nan 8.360 nan 0.000 0.432 110 T N 0.476 115.095 114.554 0.107 0.000 2.923 110 T HA 0.625 4.975 4.350 -0.001 0.000 0.311 110 T C -0.050 174.666 174.700 0.028 0.000 1.183 110 T CA 0.086 62.226 62.100 0.068 0.000 1.020 110 T CB 1.399 70.306 68.868 0.065 0.000 1.165 110 T HN 0.549 nan 8.240 nan 0.000 0.482 111 G N 1.012 109.812 108.800 0.001 0.000 2.850 111 G HA2 0.420 4.379 3.960 -0.001 0.000 0.207 111 G HA3 0.420 4.379 3.960 -0.001 0.000 0.207 111 G C 1.442 176.344 174.900 0.003 0.000 1.174 111 G CA 0.586 45.681 45.100 -0.009 0.000 0.844 111 G HN 0.870 nan 8.290 nan 0.000 0.635 112 A N -0.011 122.814 122.820 0.008 0.000 2.239 112 A HA 0.426 4.745 4.320 -0.001 0.000 0.209 112 A C 2.135 179.738 177.584 0.032 0.000 1.171 112 A CA 1.477 53.528 52.037 0.024 0.000 0.768 112 A CB -0.685 18.336 19.000 0.035 0.000 0.790 112 A HN 1.779 nan 8.150 nan 0.000 0.478 113 G N -1.500 107.317 108.800 0.028 0.000 2.267 113 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.257 113 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.257 113 G C 1.088 175.998 174.900 0.017 0.000 0.998 113 G CA 0.695 45.808 45.100 0.022 0.000 0.620 113 G HN 0.384 nan 8.290 nan 0.000 0.529 114 Q N -0.436 119.381 119.800 0.027 0.000 2.230 114 Q HA 0.005 4.344 4.340 -0.001 0.000 0.202 114 Q C 1.937 177.935 176.000 -0.002 0.000 0.963 114 Q CA 2.010 57.819 55.803 0.011 0.000 0.866 114 Q CB -0.203 28.552 28.738 0.027 0.000 0.931 114 Q HN 0.861 nan 8.270 nan 0.000 0.452 115 H N -0.660 118.375 119.070 -0.058 0.000 2.431 115 H HA 0.095 4.651 4.556 -0.001 0.000 0.295 115 H C 1.822 177.116 175.328 -0.057 0.000 1.038 115 H CA 1.386 57.389 56.048 -0.076 0.000 1.360 115 H CB -0.113 29.597 29.762 -0.086 0.000 1.433 115 H HN 0.221 nan 8.280 nan 0.000 0.536 116 G N 0.382 109.130 108.800 -0.087 0.000 2.514 116 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.217 116 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.217 116 G C 1.807 176.629 174.900 -0.130 0.000 1.198 116 G CA 1.421 46.455 45.100 -0.110 0.000 0.780 116 G HN 0.355 nan 8.290 nan 0.000 0.565 117 V N 1.597 121.458 119.914 -0.089 0.000 2.282 117 V HA -0.193 3.927 4.120 -0.001 0.000 0.249 117 V C 3.341 179.363 176.094 -0.119 0.000 1.057 117 V CA 2.292 64.543 62.300 -0.081 0.000 1.032 117 V CB -0.855 30.934 31.823 -0.057 0.000 0.645 117 V HN 0.509 nan 8.190 nan 0.000 0.447 118 A N -1.364 121.362 122.820 -0.157 0.000 2.015 118 A HA -0.156 4.163 4.320 -0.001 0.000 0.219 118 A C 2.455 179.929 177.584 -0.183 0.000 1.163 118 A CA 1.952 53.889 52.037 -0.167 0.000 0.646 118 A CB -0.445 18.458 19.000 -0.162 0.000 0.806 118 A HN 0.497 nan 8.150 nan 0.000 0.448 119 S N -0.447 115.087 115.700 -0.278 0.000 2.371 119 S HA 0.077 4.546 4.470 -0.001 0.000 0.224 119 S C 2.353 176.878 174.600 -0.125 0.000 1.029 119 S CA 0.936 58.987 58.200 -0.248 0.000 0.978 119 S CB -0.347 62.649 63.200 -0.340 0.000 0.833 119 S HN 0.764 nan 8.310 nan 0.000 0.466 120 A N 2.059 124.818 122.820 -0.102 0.000 1.883 120 A HA -0.105 4.215 4.320 -0.001 0.000 0.217 120 A C 2.179 179.747 177.584 -0.026 0.000 1.186 120 A CA 1.835 53.839 52.037 -0.054 0.000 0.624 120 A CB -0.893 18.081 19.000 -0.044 0.000 0.822 120 A HN 0.541 nan 8.150 nan 0.000 0.444 121 L N -1.587 119.624 121.223 -0.019 0.000 2.017 121 L HA 0.086 4.425 4.340 -0.001 0.000 0.208 121 L C 2.422 179.331 176.870 0.066 0.000 1.073 121 L CA 2.384 57.253 54.840 0.049 0.000 0.745 121 L CB -1.312 40.769 42.059 0.037 0.000 0.894 121 L HN 0.187 nan 8.230 nan 0.000 0.432 122 A N -0.337 122.500 122.820 0.027 0.000 1.969 122 A HA -0.091 4.229 4.320 -0.001 0.000 0.218 122 A C 2.378 179.945 177.584 -0.029 0.000 1.169 122 A CA 1.725 53.764 52.037 0.003 0.000 0.635 122 A CB -0.925 18.070 19.000 -0.008 0.000 0.810 122 A HN 0.579 nan 8.150 nan 0.000 0.445 123 S N 0.117 115.800 115.700 -0.028 0.000 2.348 123 S HA -0.042 4.427 4.470 -0.001 0.000 0.221 123 S C 2.382 176.970 174.600 -0.021 0.000 1.033 123 S CA 1.197 59.381 58.200 -0.026 0.000 1.010 123 S CB -0.585 62.601 63.200 -0.023 0.000 0.891 123 S HN 0.806 nan 8.310 nan 0.000 0.442 124 A N 1.502 124.315 122.820 -0.011 0.000 1.892 124 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 124 A C 2.179 179.750 177.584 -0.021 0.000 1.188 124 A CA 1.768 53.802 52.037 -0.004 0.000 0.631 124 A CB -0.862 18.149 19.000 0.017 0.000 0.822 124 A HN 0.418 nan 8.150 nan 0.000 0.447 125 L N -0.616 120.583 121.223 -0.040 0.000 1.976 125 L HA -0.050 4.289 4.340 -0.001 0.000 0.209 125 L C 2.087 178.894 176.870 -0.106 0.000 1.071 125 L CA 1.902 56.675 54.840 -0.112 0.000 0.746 125 L CB -0.315 41.586 42.059 -0.264 0.000 0.890 125 L HN 0.369 nan 8.230 nan 0.000 0.432 126 L N -0.145 121.024 121.223 -0.091 0.000 2.591 126 L HA 0.272 4.611 4.340 -0.001 0.000 0.228 126 L C 0.774 177.618 176.870 -0.043 0.000 1.133 126 L CA 0.317 55.114 54.840 -0.073 0.000 0.880 126 L CB -0.692 41.326 42.059 -0.069 0.000 1.033 126 L HN 0.558 nan 8.230 nan 0.000 0.450 127 G N 1.403 110.182 108.800 -0.034 0.000 2.689 127 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.273 127 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.273 127 G C -0.768 174.125 174.900 -0.010 0.000 1.062 127 G CA -0.368 44.720 45.100 -0.020 0.000 1.279 127 G HN 0.168 nan 8.290 nan 0.000 0.547 128 L N 0.574 121.793 121.223 -0.007 0.000 2.434 128 L HA 0.585 4.925 4.340 -0.001 0.000 0.260 128 L C 0.413 177.286 176.870 0.005 0.000 0.983 128 L CA -1.205 53.637 54.840 0.003 0.000 0.820 128 L CB 2.023 44.082 42.059 -0.000 0.000 1.361 128 L HN 0.163 nan 8.230 nan 0.000 0.410 129 K N 0.704 121.113 120.400 0.015 0.000 2.118 129 K HA 0.570 4.889 4.320 -0.001 0.000 0.264 129 K C -0.971 175.638 176.600 0.015 0.000 1.000 129 K CA -0.430 55.865 56.287 0.013 0.000 0.929 129 K CB 1.941 34.452 32.500 0.019 0.000 1.021 129 K HN 0.590 nan 8.250 nan 0.000 0.463 130 C N 2.718 122.020 119.300 0.003 0.000 2.642 130 C HA 0.457 4.917 4.460 -0.001 0.000 0.344 130 C C -1.133 173.844 174.990 -0.022 0.000 1.110 130 C CA -0.698 58.319 59.018 -0.002 0.000 1.298 130 C CB 0.698 28.427 27.740 -0.018 0.000 1.827 130 C HN 0.874 nan 8.230 nan 0.000 0.467 131 R N 4.334 124.822 120.500 -0.019 0.000 2.589 131 R HA 0.846 5.185 4.340 -0.001 0.000 0.293 131 R C -1.332 174.897 176.300 -0.119 0.000 0.963 131 R CA -0.577 55.468 56.100 -0.092 0.000 0.905 131 R CB 1.918 32.164 30.300 -0.091 0.000 1.144 131 R HN 0.680 nan 8.270 nan 0.000 0.459 132 I N 2.213 122.644 120.570 -0.233 0.000 2.569 132 I HA 0.293 4.463 4.170 -0.001 0.000 0.290 132 I C -1.219 174.699 176.117 -0.332 0.000 1.088 132 I CA -0.682 60.521 61.300 -0.162 0.000 1.047 132 I CB 1.812 39.765 38.000 -0.078 0.000 1.237 132 I HN 0.459 nan 8.210 nan 0.000 0.421 133 Y N 6.313 126.652 120.300 0.065 0.000 2.342 133 Y HA 0.729 5.279 4.550 -0.001 0.000 0.334 133 Y C 0.060 175.984 175.900 0.040 0.000 1.067 133 Y CA -0.593 57.541 58.100 0.056 0.000 1.128 133 Y CB 1.816 40.319 38.460 0.073 0.000 1.200 133 Y HN 0.415 nan 8.280 nan 0.000 0.464 134 M N 1.951 121.632 119.600 0.135 0.000 2.322 134 M HA 0.588 5.068 4.480 -0.001 0.000 0.285 134 M C -0.743 175.585 176.300 0.047 0.000 1.119 134 M CA -0.545 54.797 55.300 0.070 0.000 0.953 134 M CB 1.640 34.251 32.600 0.019 0.000 1.701 134 M HN 0.788 nan 8.290 nan 0.000 0.479 135 G N 2.096 110.913 108.800 0.028 0.000 2.398 135 G HA2 0.436 4.395 3.960 -0.001 0.000 0.246 135 G HA3 0.436 4.395 3.960 -0.001 0.000 0.246 135 G C 0.799 175.657 174.900 -0.070 0.000 1.289 135 G CA 0.155 45.249 45.100 -0.010 0.000 0.869 135 G HN 1.108 nan 8.290 nan 0.000 0.543 136 A N 2.318 125.033 122.820 -0.174 0.000 1.958 136 A HA -0.169 4.150 4.320 -0.001 0.000 0.221 136 A C 2.191 179.690 177.584 -0.143 0.000 1.178 136 A CA 2.183 54.054 52.037 -0.276 0.000 0.642 136 A CB -0.290 18.322 19.000 -0.647 0.000 0.816 136 A HN 0.704 nan 8.150 nan 0.000 0.453 137 K N -0.806 119.543 120.400 -0.085 0.000 2.155 137 K HA -0.144 4.176 4.320 -0.001 0.000 0.203 137 K C 1.019 177.608 176.600 -0.018 0.000 1.052 137 K CA 1.473 57.739 56.287 -0.035 0.000 0.948 137 K CB -0.134 32.361 32.500 -0.008 0.000 0.728 137 K HN 0.352 nan 8.250 nan 0.000 0.448 138 D N 0.408 120.796 120.400 -0.020 0.000 2.183 138 D HA -0.111 4.528 4.640 -0.001 0.000 0.203 138 D C 1.858 178.153 176.300 -0.008 0.000 0.969 138 D CA 0.597 54.593 54.000 -0.007 0.000 0.842 138 D CB -0.088 40.710 40.800 -0.004 0.000 0.957 138 D HN -0.027 nan 8.370 nan 0.000 0.484 139 V N 1.604 121.502 119.914 -0.026 0.000 2.324 139 V HA -0.245 3.875 4.120 -0.001 0.000 0.250 139 V C 2.250 178.335 176.094 -0.014 0.000 1.060 139 V CA 1.701 63.983 62.300 -0.030 0.000 1.042 139 V CB -0.246 31.543 31.823 -0.057 0.000 0.650 139 V HN 0.220 nan 8.190 nan 0.000 0.450 140 E N 0.806 120.999 120.200 -0.012 0.000 2.008 140 E HA -0.204 4.145 4.350 -0.001 0.000 0.191 140 E C 2.226 178.838 176.600 0.019 0.000 0.986 140 E CA 1.426 57.829 56.400 0.005 0.000 0.807 140 E CB -0.639 29.065 29.700 0.008 0.000 0.766 140 E HN 0.712 nan 8.360 nan 0.000 0.450 141 R N 0.827 121.342 120.500 0.024 0.000 2.328 141 R HA -0.036 4.304 4.340 -0.001 0.000 0.207 141 R C 1.042 177.370 176.300 0.047 0.000 1.056 141 R CA 0.985 57.108 56.100 0.039 0.000 1.016 141 R CB 0.026 30.348 30.300 0.036 0.000 0.872 141 R HN 0.017 nan 8.270 nan 0.000 0.471 142 Q N 0.406 120.230 119.800 0.040 0.000 2.084 142 Q HA 0.117 4.456 4.340 -0.001 0.000 0.230 142 Q C 0.929 176.963 176.000 0.057 0.000 0.806 142 Q CA 0.183 56.017 55.803 0.051 0.000 1.083 142 Q CB 1.110 29.871 28.738 0.038 0.000 1.208 142 Q HN 0.429 nan 8.270 nan 0.000 0.462 143 S N -0.669 115.062 115.700 0.053 0.000 2.407 143 S HA -0.129 4.341 4.470 -0.001 0.000 0.235 143 S C -0.944 173.772 174.600 0.192 0.000 1.036 143 S CA 1.169 59.434 58.200 0.108 0.000 1.013 143 S CB -1.258 62.016 63.200 0.124 0.000 0.820 143 S HN 0.282 nan 8.310 nan 0.000 0.476 144 P HA -0.096 nan 4.420 nan 0.000 0.217 144 P C 1.165 178.544 177.300 0.131 0.000 1.151 144 P CA 1.383 64.524 63.100 0.068 0.000 0.849 144 P CB -0.223 31.524 31.700 0.079 0.000 0.787 145 N N -1.295 117.468 118.700 0.105 0.000 2.331 145 N HA -0.066 4.673 4.740 -0.001 0.000 0.180 145 N C 1.616 177.169 175.510 0.072 0.000 1.019 145 N CA 0.597 53.693 53.050 0.076 0.000 0.881 145 N CB -0.799 37.720 38.487 0.054 0.000 0.972 145 N HN -0.018 nan 8.380 nan 0.000 0.435 146 V N 0.483 120.448 119.914 0.085 0.000 2.237 146 V HA -0.204 3.915 4.120 -0.001 0.000 0.245 146 V C 1.786 177.884 176.094 0.007 0.000 1.046 146 V CA 1.466 63.771 62.300 0.008 0.000 1.007 146 V CB -0.728 31.060 31.823 -0.058 0.000 0.638 146 V HN 0.140 nan 8.190 nan 0.000 0.445 147 F N 0.281 120.209 119.950 -0.037 0.000 2.126 147 F HA -0.182 4.345 4.527 -0.001 0.000 0.299 147 F C 2.679 178.466 175.800 -0.023 0.000 1.096 147 F CA 1.623 59.604 58.000 -0.032 0.000 1.255 147 F CB -0.489 38.488 39.000 -0.038 0.000 0.997 147 F HN -0.012 nan 8.300 nan 0.000 0.479 148 R N -0.220 120.389 120.500 0.183 0.000 2.127 148 R HA -0.193 4.147 4.340 -0.001 0.000 0.238 148 R C 2.141 178.469 176.300 0.046 0.000 1.134 148 R CA 1.614 57.769 56.100 0.092 0.000 0.975 148 R CB -0.576 29.760 30.300 0.061 0.000 0.865 148 R HN 0.398 nan 8.270 nan 0.000 0.447 149 M N -0.482 119.132 119.600 0.023 0.000 2.123 149 M HA -0.106 4.374 4.480 -0.001 0.000 0.263 149 M C 2.362 178.652 176.300 -0.017 0.000 1.069 149 M CA 1.351 56.644 55.300 -0.011 0.000 1.133 149 M CB -0.182 32.400 32.600 -0.032 0.000 1.356 149 M HN -0.092 nan 8.290 nan 0.000 0.415 150 R N 0.925 121.409 120.500 -0.027 0.000 2.081 150 R HA -0.118 4.222 4.340 -0.001 0.000 0.235 150 R C 1.706 178.003 176.300 -0.005 0.000 1.131 150 R CA 1.628 57.706 56.100 -0.036 0.000 0.960 150 R CB -0.855 29.398 30.300 -0.079 0.000 0.856 150 R HN 0.188 nan 8.270 nan 0.000 0.436 151 L N 0.108 121.346 121.223 0.026 0.000 2.191 151 L HA -0.028 4.311 4.340 -0.001 0.000 0.212 151 L C 1.886 178.771 176.870 0.025 0.000 1.103 151 L CA 1.600 56.462 54.840 0.036 0.000 0.769 151 L CB -0.410 41.685 42.059 0.060 0.000 0.908 151 L HN 0.280 nan 8.230 nan 0.000 0.438 152 M N -1.323 118.288 119.600 0.019 0.000 2.633 152 M HA 0.185 4.664 4.480 -0.001 0.000 0.226 152 M C 1.247 177.550 176.300 0.005 0.000 1.137 152 M CA 0.667 55.977 55.300 0.017 0.000 1.020 152 M CB -0.262 32.347 32.600 0.016 0.000 1.675 152 M HN 0.394 nan 8.290 nan 0.000 0.500 153 G N 1.041 109.840 108.800 -0.002 0.000 2.143 153 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.248 153 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.248 153 G C 0.101 174.990 174.900 -0.019 0.000 0.991 153 G CA 0.163 45.258 45.100 -0.009 0.000 0.689 153 G HN 0.672 nan 8.290 nan 0.000 0.522 154 A N -0.575 122.229 122.820 -0.027 0.000 2.264 154 A HA 0.784 5.103 4.320 -0.001 0.000 0.304 154 A C 0.289 177.841 177.584 -0.052 0.000 1.100 154 A CA 0.190 52.203 52.037 -0.039 0.000 0.839 154 A CB 0.825 19.797 19.000 -0.047 0.000 1.121 154 A HN 0.607 nan 8.150 nan 0.000 0.496 155 E N 0.093 120.253 120.200 -0.066 0.000 2.175 155 E HA 0.482 4.831 4.350 -0.001 0.000 0.278 155 E C -0.970 175.559 176.600 -0.119 0.000 0.969 155 E CA -0.614 55.735 56.400 -0.085 0.000 0.796 155 E CB 1.437 31.087 29.700 -0.083 0.000 1.104 155 E HN 0.696 nan 8.360 nan 0.000 0.395 156 V N 3.456 123.300 119.914 -0.116 0.000 2.628 156 V HA 0.641 4.760 4.120 -0.001 0.000 0.306 156 V C -0.783 175.233 176.094 -0.130 0.000 1.045 156 V CA -0.614 61.607 62.300 -0.132 0.000 0.905 156 V CB 1.364 33.131 31.823 -0.093 0.000 0.997 156 V HN 0.646 nan 8.190 nan 0.000 0.436 157 I N 5.969 126.438 120.570 -0.169 0.000 2.418 157 I HA 0.510 4.679 4.170 -0.001 0.000 0.287 157 I C -2.592 173.532 176.117 0.012 0.000 1.008 157 I CA -2.062 59.173 61.300 -0.107 0.000 1.104 157 I CB 2.591 40.440 38.000 -0.252 0.000 1.264 157 I HN 0.493 nan 8.210 nan 0.000 0.438 158 P HA 0.169 nan 4.420 nan 0.000 0.284 158 P C -0.575 176.843 177.300 0.197 0.000 1.343 158 P CA -0.305 62.849 63.100 0.090 0.000 0.826 158 P CB 0.706 32.461 31.700 0.091 0.000 0.956 159 V N 5.002 125.001 119.914 0.141 0.000 2.405 159 V HA 0.037 4.156 4.120 -0.001 0.000 0.264 159 V C 0.998 177.147 176.094 0.091 0.000 1.048 159 V CA 0.294 62.696 62.300 0.169 0.000 0.966 159 V CB 0.012 31.920 31.823 0.141 0.000 1.015 159 V HN 0.584 nan 8.190 nan 0.000 0.477 160 H N 0.828 119.928 119.070 0.050 0.000 2.575 160 H HA 0.199 4.754 4.556 -0.001 0.000 0.267 160 H C 1.183 176.529 175.328 0.030 0.000 0.966 160 H CA 0.070 56.140 56.048 0.035 0.000 1.165 160 H CB 0.351 30.130 29.762 0.029 0.000 1.433 160 H HN 0.581 nan 8.280 nan 0.000 0.544 161 S N 0.169 115.951 115.700 0.136 0.000 2.576 161 S HA 0.401 4.871 4.470 -0.001 0.000 0.276 161 S C 1.309 175.939 174.600 0.051 0.000 1.339 161 S CA 0.179 58.428 58.200 0.081 0.000 1.039 161 S CB 0.930 64.169 63.200 0.066 0.000 0.902 161 S HN 0.794 nan 8.310 nan 0.000 0.516 162 G N 2.462 111.282 108.800 0.035 0.000 2.536 162 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.280 162 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.280 162 G C 0.982 175.890 174.900 0.012 0.000 1.152 162 G CA 0.417 45.526 45.100 0.014 0.000 0.970 162 G HN 1.273 nan 8.290 nan 0.000 0.549 163 S N 0.744 116.447 115.700 0.004 0.000 2.528 163 S HA 0.487 4.957 4.470 -0.001 0.000 0.219 163 S C 1.618 176.223 174.600 0.008 0.000 0.985 163 S CA 1.442 59.645 58.200 0.006 0.000 0.914 163 S CB 0.111 63.310 63.200 -0.002 0.000 0.776 163 S HN 2.643 nan 8.310 nan 0.000 0.526 164 A N 0.117 122.942 122.820 0.009 0.000 2.578 164 A HA -0.056 4.263 4.320 -0.001 0.000 0.298 164 A C 0.374 177.954 177.584 -0.008 0.000 1.472 164 A CA 0.931 52.963 52.037 -0.007 0.000 0.734 164 A CB -2.301 16.672 19.000 -0.045 0.000 1.091 164 A HN 0.509 nan 8.150 nan 0.000 0.426 165 T N -0.374 114.188 114.554 0.012 0.000 2.778 165 T HA 0.555 4.905 4.350 -0.001 0.000 0.293 165 T C 1.446 176.168 174.700 0.036 0.000 1.144 165 T CA -0.199 61.912 62.100 0.018 0.000 1.010 165 T CB 1.049 69.928 68.868 0.017 0.000 1.325 165 T HN 0.536 nan 8.240 nan 0.000 0.515 166 L N 1.182 122.430 121.223 0.041 0.000 2.064 166 L HA -0.215 4.125 4.340 -0.001 0.000 0.216 166 L C 2.690 179.606 176.870 0.077 0.000 1.077 166 L CA 1.976 56.834 54.840 0.031 0.000 0.766 166 L CB -0.357 41.688 42.059 -0.023 0.000 0.890 166 L HN 0.709 nan 8.230 nan 0.000 0.435 167 K N -0.051 120.455 120.400 0.176 0.000 2.034 167 K HA -0.260 4.059 4.320 -0.001 0.000 0.214 167 K C 1.565 178.210 176.600 0.075 0.000 1.051 167 K CA 2.227 58.610 56.287 0.161 0.000 0.931 167 K CB -0.169 32.359 32.500 0.047 0.000 0.715 167 K HN 0.459 nan 8.250 nan 0.000 0.446 168 D N -0.256 120.175 120.400 0.051 0.000 2.264 168 D HA -0.119 4.520 4.640 -0.001 0.000 0.208 168 D C 1.666 177.989 176.300 0.039 0.000 0.966 168 D CA 1.117 55.142 54.000 0.042 0.000 0.864 168 D CB 0.117 40.941 40.800 0.039 0.000 0.933 168 D HN 0.405 nan 8.370 nan 0.000 0.499 169 A N 0.493 123.343 122.820 0.050 0.000 1.935 169 A HA -0.071 4.248 4.320 -0.001 0.000 0.214 169 A C 2.492 180.100 177.584 0.041 0.000 1.178 169 A CA 0.446 52.535 52.037 0.086 0.000 0.640 169 A CB -0.680 18.389 19.000 0.116 0.000 0.825 169 A HN 0.269 nan 8.150 nan 0.000 0.447 170 C N 0.147 119.435 119.300 -0.019 0.000 2.413 170 C HA -0.121 4.338 4.460 -0.001 0.000 0.276 170 C C 2.690 177.684 174.990 0.007 0.000 1.248 170 C CA 1.252 60.218 59.018 -0.087 0.000 1.742 170 C CB -1.421 25.931 27.740 -0.646 0.000 2.017 170 C HN 0.641 nan 8.230 nan 0.000 0.481 171 N N 0.964 119.654 118.700 -0.016 0.000 2.028 171 N HA -0.113 4.627 4.740 -0.001 0.000 0.194 171 N C 1.705 177.172 175.510 -0.072 0.000 1.050 171 N CA 1.198 54.264 53.050 0.027 0.000 0.848 171 N CB -0.670 37.854 38.487 0.061 0.000 1.038 171 N HN 0.474 nan 8.380 nan 0.000 0.423 172 E N 0.747 120.842 120.200 -0.175 0.000 2.204 172 E HA -0.051 4.299 4.350 -0.001 0.000 0.195 172 E C 1.736 177.893 176.600 -0.738 0.000 0.990 172 E CA 0.615 56.761 56.400 -0.424 0.000 0.821 172 E CB -0.205 29.184 29.700 -0.518 0.000 0.750 172 E HN 0.345 nan 8.360 nan 0.000 0.477 173 A N 0.470 122.960 122.820 -0.550 0.000 1.930 173 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 173 A C 2.183 179.569 177.584 -0.330 0.000 1.175 173 A CA 0.901 52.727 52.037 -0.351 0.000 0.627 173 A CB -0.355 18.693 19.000 0.080 0.000 0.815 173 A HN 0.215 nan 8.150 nan 0.000 0.443 174 L N -0.421 120.678 121.223 -0.206 0.000 2.131 174 L HA 0.024 4.363 4.340 -0.001 0.000 0.206 174 L C 2.472 179.319 176.870 -0.038 0.000 1.087 174 L CA 1.354 56.118 54.840 -0.127 0.000 0.767 174 L CB -0.516 41.570 42.059 0.045 0.000 0.917 174 L HN 0.301 nan 8.230 nan 0.000 0.441 175 R N -0.415 120.049 120.500 -0.060 0.000 2.096 175 R HA -0.227 4.112 4.340 -0.001 0.000 0.240 175 R C 1.959 178.253 176.300 -0.010 0.000 1.139 175 R CA 1.764 57.841 56.100 -0.038 0.000 0.952 175 R CB -0.701 29.563 30.300 -0.060 0.000 0.854 175 R HN 0.448 nan 8.270 nan 0.000 0.436 176 D N -0.100 120.285 120.400 -0.025 0.000 2.123 176 D HA -0.186 4.454 4.640 -0.001 0.000 0.200 176 D C 1.659 178.067 176.300 0.181 0.000 0.976 176 D CA 0.818 54.868 54.000 0.084 0.000 0.831 176 D CB -0.199 40.689 40.800 0.146 0.000 0.974 176 D HN 0.207 nan 8.370 nan 0.000 0.469 177 W N 1.909 123.171 121.300 -0.063 0.000 2.402 177 W HA -0.108 4.552 4.660 -0.001 0.000 0.286 177 W C 2.639 179.217 176.519 0.099 0.000 1.221 177 W CA 2.403 59.744 57.345 -0.005 0.000 1.257 177 W CB -0.727 28.646 29.460 -0.146 0.000 1.120 177 W HN 0.098 nan 8.180 nan 0.000 0.551 178 S N -0.526 115.188 115.700 0.023 0.000 2.359 178 S HA -0.161 4.309 4.470 -0.001 0.000 0.224 178 S C 2.175 176.851 174.600 0.127 0.000 1.035 178 S CA 1.626 59.792 58.200 -0.055 0.000 1.018 178 S CB -1.534 61.636 63.200 -0.050 0.000 0.876 178 S HN 0.292 nan 8.310 nan 0.000 0.448 179 G N 0.988 109.842 108.800 0.090 0.000 2.402 179 G HA2 -0.053 3.907 3.960 -0.001 0.000 0.216 179 G HA3 -0.053 3.907 3.960 -0.001 0.000 0.216 179 G C 1.385 176.301 174.900 0.026 0.000 1.162 179 G CA 0.945 46.087 45.100 0.070 0.000 0.777 179 G HN 0.630 nan 8.290 nan 0.000 0.539 180 S N 0.094 115.839 115.700 0.075 0.000 2.540 180 S HA 0.108 4.578 4.470 -0.001 0.000 0.218 180 S C 1.566 176.160 174.600 -0.009 0.000 0.977 180 S CA -0.069 58.157 58.200 0.043 0.000 0.918 180 S CB -0.224 63.081 63.200 0.175 0.000 0.806 180 S HN 0.682 nan 8.310 nan 0.000 0.496 181 Y N 1.812 122.059 120.300 -0.089 0.000 2.617 181 Y HA -0.071 4.478 4.550 -0.001 0.000 0.284 181 Y C 1.458 177.394 175.900 0.060 0.000 1.162 181 Y CA 0.679 58.701 58.100 -0.130 0.000 1.399 181 Y CB -0.841 37.223 38.460 -0.660 0.000 0.962 181 Y HN 0.234 nan 8.280 nan 0.000 0.576 182 E N 0.533 120.530 120.200 -0.337 0.000 2.051 182 E HA -0.103 4.247 4.350 -0.001 0.000 0.189 182 E C 2.144 178.747 176.600 0.004 0.000 0.979 182 E CA 1.831 58.118 56.400 -0.187 0.000 0.803 182 E CB 0.038 29.568 29.700 -0.283 0.000 0.761 182 E HN 0.726 nan 8.360 nan 0.000 0.451 183 T N -1.194 113.377 114.554 0.027 0.000 2.953 183 T HA 0.263 4.612 4.350 -0.001 0.000 0.247 183 T C 0.920 175.711 174.700 0.151 0.000 1.029 183 T CA 0.175 62.320 62.100 0.075 0.000 1.144 183 T CB 0.072 68.967 68.868 0.045 0.000 0.870 183 T HN 0.078 nan 8.240 nan 0.000 0.446 184 A N 2.767 125.717 122.820 0.216 0.000 2.362 184 A HA 0.444 4.763 4.320 -0.001 0.000 0.276 184 A C 0.001 177.846 177.584 0.435 0.000 1.153 184 A CA -0.566 51.651 52.037 0.300 0.000 0.813 184 A CB -0.217 18.976 19.000 0.321 0.000 1.081 184 A HN 0.608 nan 8.150 nan 0.000 0.507 185 H N 2.107 121.302 119.070 0.207 0.000 2.482 185 H HA 0.320 4.875 4.556 -0.001 0.000 0.344 185 H C -1.637 173.626 175.328 -0.108 0.000 1.151 185 H CA -0.093 56.033 56.048 0.131 0.000 1.300 185 H CB 0.913 30.740 29.762 0.107 0.000 1.494 185 H HN 0.602 nan 8.280 nan 0.000 0.542 186 Y N 5.082 124.881 120.300 -0.835 0.000 2.385 186 Y HA 0.223 4.772 4.550 -0.001 0.000 0.341 186 Y C -0.471 175.231 175.900 -0.330 0.000 0.965 186 Y CA -1.126 56.490 58.100 -0.806 0.000 1.180 186 Y CB 0.404 37.904 38.460 -1.600 0.000 1.139 186 Y HN 0.625 nan 8.280 nan 0.000 0.502 187 M N 8.382 127.860 119.600 -0.203 0.000 2.319 187 M HA 0.285 4.764 4.480 -0.001 0.000 0.343 187 M C -1.332 174.654 176.300 -0.524 0.000 1.364 187 M CA -0.191 55.037 55.300 -0.119 0.000 1.292 187 M CB -0.081 32.566 32.600 0.077 0.000 1.432 187 M HN 0.695 nan 8.290 nan 0.000 0.448 188 L N 3.984 124.659 121.223 -0.914 0.000 2.380 188 L HA 0.286 4.626 4.340 -0.001 0.000 0.273 188 L C 1.404 177.824 176.870 -0.751 0.000 1.138 188 L CA 0.028 54.213 54.840 -1.091 0.000 0.832 188 L CB 1.286 42.501 42.059 -1.407 0.000 1.124 188 L HN 0.892 nan 8.230 nan 0.000 0.454 189 G N 2.197 110.522 108.800 -0.792 0.000 2.469 189 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.219 189 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.219 189 G C 0.681 175.270 174.900 -0.519 0.000 1.150 189 G CA 1.204 45.741 45.100 -0.938 0.000 0.763 189 G HN 0.595 nan 8.290 nan 0.000 0.561 190 T N -2.790 111.571 114.554 -0.322 0.000 2.696 190 T HA 0.565 4.915 4.350 -0.001 0.000 0.291 190 T C -0.341 174.304 174.700 -0.093 0.000 1.095 190 T CA 0.264 62.269 62.100 -0.158 0.000 1.026 190 T CB 1.177 69.959 68.868 -0.143 0.000 1.390 190 T HN 0.493 nan 8.240 nan 0.000 0.513 191 A N 1.028 123.836 122.820 -0.018 0.000 3.074 191 A HA 0.688 5.008 4.320 -0.001 0.000 0.251 191 A C 0.625 178.234 177.584 0.042 0.000 1.695 191 A CA 0.328 52.365 52.037 0.000 0.000 1.343 191 A CB -1.756 17.238 19.000 -0.010 0.000 1.078 191 A HN 1.166 nan 8.150 nan 0.000 0.644 192 A N -0.786 122.067 122.820 0.055 0.000 2.475 192 A HA 0.954 5.273 4.320 -0.001 0.000 0.281 192 A C 0.750 178.398 177.584 0.108 0.000 1.263 192 A CA -0.043 52.084 52.037 0.149 0.000 0.776 192 A CB 0.111 19.261 19.000 0.250 0.000 1.347 192 A HN 2.270 nan 8.150 nan 0.000 0.443 193 G N -0.937 107.947 108.800 0.140 0.000 2.645 193 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.246 193 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.246 193 G C -2.672 172.224 174.900 -0.006 0.000 1.322 193 G CA -0.140 44.868 45.100 -0.153 0.000 0.898 193 G HN 0.991 nan 8.290 nan 0.000 0.573 194 P HA 0.125 nan 4.420 nan 0.000 0.271 194 P C 0.007 177.370 177.300 0.105 0.000 1.216 194 P CA 0.028 63.175 63.100 0.078 0.000 0.771 194 P CB 0.523 32.262 31.700 0.065 0.000 0.864 195 H N 6.374 125.411 119.070 -0.056 0.000 3.001 195 H HA 0.011 4.566 4.556 -0.001 0.000 0.334 195 H C -1.688 173.516 175.328 -0.207 0.000 1.034 195 H CA -0.742 55.233 56.048 -0.122 0.000 1.420 195 H CB 0.642 30.307 29.762 -0.161 0.000 1.405 195 H HN 0.252 nan 8.280 nan 0.000 0.593 196 P HA 0.000 nan 4.420 nan 0.000 0.261 196 P C 0.728 177.654 177.300 -0.623 0.000 1.268 196 P CA 0.194 62.621 63.100 -1.122 0.000 0.833 196 P CB -0.057 31.028 31.700 -1.025 0.000 1.231 197 Y N 1.300 121.406 120.300 -0.322 0.000 2.114 197 Y HA -0.138 4.412 4.550 -0.001 0.000 0.282 197 Y C -0.257 175.518 175.900 -0.208 0.000 1.165 197 Y CA 1.892 59.835 58.100 -0.261 0.000 1.148 197 Y CB -2.678 35.661 38.460 -0.201 0.000 0.972 197 Y HN 0.139 nan 8.280 nan 0.000 0.504 198 P HA -0.150 nan 4.420 nan 0.000 0.217 198 P C 1.378 178.676 177.300 -0.002 0.000 1.148 198 P CA 2.452 65.587 63.100 0.057 0.000 0.828 198 P CB -0.046 31.779 31.700 0.209 0.000 0.783 199 T N -1.729 112.771 114.554 -0.090 0.000 2.976 199 T HA 0.088 4.438 4.350 -0.001 0.000 0.257 199 T C 1.738 176.168 174.700 -0.451 0.000 1.051 199 T CA 0.521 62.522 62.100 -0.165 0.000 1.141 199 T CB -0.541 68.217 68.868 -0.183 0.000 0.881 199 T HN 0.040 nan 8.240 nan 0.000 0.461 200 I N 1.069 121.206 120.570 -0.722 0.000 2.142 200 I HA -0.159 4.011 4.170 -0.001 0.000 0.240 200 I C 2.482 178.298 176.117 -0.501 0.000 1.078 200 I CA 1.054 61.743 61.300 -1.018 0.000 1.343 200 I CB -0.464 37.007 38.000 -0.882 0.000 1.046 200 I HN 0.060 nan 8.210 nan 0.000 0.405 201 V N 1.040 120.843 119.914 -0.186 0.000 2.287 201 V HA -0.330 3.789 4.120 -0.001 0.000 0.248 201 V C 2.661 178.782 176.094 0.044 0.000 1.053 201 V CA 2.229 64.531 62.300 0.003 0.000 1.027 201 V CB -0.852 30.969 31.823 -0.003 0.000 0.646 201 V HN 0.446 nan 8.190 nan 0.000 0.447 202 R N -0.040 120.452 120.500 -0.014 0.000 2.083 202 R HA -0.230 4.109 4.340 -0.001 0.000 0.237 202 R C 2.242 178.603 176.300 0.102 0.000 1.137 202 R CA 2.063 58.182 56.100 0.032 0.000 0.951 202 R CB -0.203 30.094 30.300 -0.006 0.000 0.851 202 R HN 0.443 nan 8.270 nan 0.000 0.434 203 E N -0.185 120.059 120.200 0.072 0.000 2.208 203 E HA -0.064 4.285 4.350 -0.001 0.000 0.193 203 E C 0.913 177.799 176.600 0.475 0.000 0.988 203 E CA 0.979 57.511 56.400 0.220 0.000 0.828 203 E CB -0.007 29.824 29.700 0.219 0.000 0.763 203 E HN 0.426 nan 8.360 nan 0.000 0.478 204 F N -0.301 119.788 119.950 0.232 0.000 2.664 204 F HA 0.116 4.643 4.527 -0.001 0.000 0.301 204 F C 1.307 177.273 175.800 0.276 0.000 1.126 204 F CA -0.188 58.000 58.000 0.314 0.000 1.373 204 F CB 0.629 39.759 39.000 0.217 0.000 1.042 204 F HN -0.024 nan 8.300 nan 0.000 0.535 205 Q N -0.244 119.770 119.800 0.358 0.000 2.081 205 Q HA 0.055 4.394 4.340 -0.001 0.000 0.220 205 Q C 1.574 177.683 176.000 0.181 0.000 0.775 205 Q CA 0.000 55.949 55.803 0.242 0.000 0.983 205 Q CB 0.531 29.388 28.738 0.199 0.000 1.188 205 Q HN 0.503 nan 8.270 nan 0.000 0.458 206 R N -0.026 120.585 120.500 0.186 0.000 2.339 206 R HA 0.031 4.370 4.340 -0.001 0.000 0.199 206 R C 1.179 177.532 176.300 0.089 0.000 1.018 206 R CA 0.706 56.880 56.100 0.124 0.000 1.036 206 R CB -0.292 30.084 30.300 0.126 0.000 0.899 206 R HN -0.025 nan 8.270 nan 0.000 0.473 207 M N 0.477 120.135 119.600 0.096 0.000 2.288 207 M HA 0.104 4.584 4.480 -0.001 0.000 0.266 207 M C 1.838 178.157 176.300 0.031 0.000 1.072 207 M CA 1.278 56.605 55.300 0.046 0.000 1.132 207 M CB -0.391 32.219 32.600 0.017 0.000 1.386 207 M HN 0.051 nan 8.290 nan 0.000 0.432 208 I N 0.783 121.386 120.570 0.055 0.000 2.068 208 I HA -0.299 3.871 4.170 -0.001 0.000 0.238 208 I C 2.526 178.673 176.117 0.050 0.000 1.046 208 I CA 1.924 63.259 61.300 0.059 0.000 1.306 208 I CB -1.325 36.721 38.000 0.076 0.000 1.023 208 I HN 0.490 nan 8.210 nan 0.000 0.399 209 G N -0.195 108.628 108.800 0.040 0.000 2.464 209 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.217 209 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.217 209 G C 1.477 176.283 174.900 -0.157 0.000 1.138 209 G CA 0.178 45.269 45.100 -0.015 0.000 0.793 209 G HN 0.445 nan 8.290 nan 0.000 0.539 210 E N 0.472 120.610 120.200 -0.104 0.000 2.150 210 E HA -0.090 4.259 4.350 -0.001 0.000 0.193 210 E C 2.231 178.783 176.600 -0.081 0.000 0.985 210 E CA 0.840 57.168 56.400 -0.120 0.000 0.814 210 E CB 0.000 29.668 29.700 -0.054 0.000 0.752 210 E HN 0.565 nan 8.360 nan 0.000 0.466 211 E N 0.349 120.528 120.200 -0.036 0.000 2.028 211 E HA -0.102 4.247 4.350 -0.001 0.000 0.190 211 E C 2.188 178.790 176.600 0.005 0.000 0.984 211 E CA 1.447 57.839 56.400 -0.013 0.000 0.800 211 E CB -0.018 29.683 29.700 0.002 0.000 0.758 211 E HN 0.111 nan 8.360 nan 0.000 0.448 212 T N 1.636 116.214 114.554 0.040 0.000 2.624 212 T HA -0.269 4.080 4.350 -0.001 0.000 0.268 212 T C 1.804 176.585 174.700 0.135 0.000 1.041 212 T CA 1.705 63.866 62.100 0.102 0.000 1.159 212 T CB -0.252 68.746 68.868 0.217 0.000 0.863 212 T HN 0.121 nan 8.240 nan 0.000 0.434 213 K N 1.117 121.571 120.400 0.091 0.000 2.074 213 K HA -0.146 4.174 4.320 -0.001 0.000 0.209 213 K C 2.513 179.147 176.600 0.055 0.000 1.048 213 K CA 1.490 57.846 56.287 0.115 0.000 0.926 213 K CB -0.376 31.968 32.500 -0.261 0.000 0.713 213 K HN 0.329 nan 8.250 nan 0.000 0.444 214 A N 0.962 123.781 122.820 -0.001 0.000 1.898 214 A HA -0.193 4.127 4.320 -0.001 0.000 0.216 214 A C 2.051 179.634 177.584 -0.002 0.000 1.181 214 A CA 1.441 53.477 52.037 -0.003 0.000 0.620 214 A CB -0.471 18.521 19.000 -0.013 0.000 0.819 214 A HN 0.480 nan 8.150 nan 0.000 0.442 215 Q N -1.125 118.670 119.800 -0.007 0.000 1.990 215 Q HA -0.132 4.207 4.340 -0.001 0.000 0.200 215 Q C 2.067 178.021 176.000 -0.075 0.000 0.980 215 Q CA 1.497 57.282 55.803 -0.031 0.000 0.832 215 Q CB -0.339 28.382 28.738 -0.028 0.000 0.897 215 Q HN 0.613 nan 8.270 nan 0.000 0.427 216 I N 0.660 121.169 120.570 -0.101 0.000 2.315 216 I HA -0.260 3.909 4.170 -0.001 0.000 0.251 216 I C 1.821 177.890 176.117 -0.081 0.000 1.125 216 I CA 1.235 62.429 61.300 -0.176 0.000 1.392 216 I CB 0.046 37.969 38.000 -0.128 0.000 1.065 216 I HN 0.166 nan 8.210 nan 0.000 0.424 217 L N -0.585 120.626 121.223 -0.020 0.000 2.313 217 L HA -0.121 4.218 4.340 -0.001 0.000 0.214 217 L C 1.828 178.695 176.870 -0.004 0.000 1.119 217 L CA 1.067 55.907 54.840 0.001 0.000 0.809 217 L CB -0.326 41.746 42.059 0.022 0.000 0.933 217 L HN 0.243 nan 8.230 nan 0.000 0.449 218 D N -0.297 120.095 120.400 -0.013 0.000 2.162 218 D HA -0.123 4.517 4.640 -0.001 0.000 0.205 218 D C 2.134 178.433 176.300 -0.001 0.000 0.964 218 D CA 0.962 54.960 54.000 -0.004 0.000 0.847 218 D CB 0.347 41.145 40.800 -0.004 0.000 0.988 218 D HN 0.059 nan 8.370 nan 0.000 0.480 219 K N -0.109 120.280 120.400 -0.019 0.000 2.076 219 K HA 0.006 4.326 4.320 -0.001 0.000 0.204 219 K C 1.431 178.050 176.600 0.031 0.000 1.051 219 K CA 0.804 57.098 56.287 0.012 0.000 0.949 219 K CB 0.227 32.729 32.500 0.002 0.000 0.726 219 K HN 0.098 nan 8.250 nan 0.000 0.443 220 E N -0.812 119.387 120.200 -0.002 0.000 2.447 220 E HA 0.061 4.410 4.350 -0.001 0.000 0.204 220 E C 1.000 177.609 176.600 0.015 0.000 0.977 220 E CA 0.488 56.900 56.400 0.020 0.000 0.950 220 E CB 1.135 30.839 29.700 0.007 0.000 0.975 220 E HN 0.433 nan 8.360 nan 0.000 0.496 221 G N 2.889 111.693 108.800 0.008 0.000 2.166 221 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.260 221 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.260 221 G C 0.351 175.260 174.900 0.014 0.000 0.986 221 G CA 1.155 46.263 45.100 0.013 0.000 0.683 221 G HN 0.380 nan 8.290 nan 0.000 0.527 222 R N -1.597 118.910 120.500 0.011 0.000 2.692 222 R HA 0.756 5.095 4.340 -0.001 0.000 0.269 222 R C -0.661 175.644 176.300 0.008 0.000 1.030 222 R CA -1.278 54.830 56.100 0.013 0.000 0.882 222 R CB 0.782 31.088 30.300 0.010 0.000 1.250 222 R HN 0.145 nan 8.270 nan 0.000 0.465 223 L N 1.429 122.659 121.223 0.013 0.000 2.421 223 L HA 0.543 4.882 4.340 -0.001 0.000 0.263 223 L C -1.894 174.934 176.870 -0.070 0.000 1.122 223 L CA -2.355 52.487 54.840 0.002 0.000 0.804 223 L CB 0.956 43.042 42.059 0.044 0.000 1.150 223 L HN 0.529 nan 8.230 nan 0.000 0.457 224 P HA 0.048 nan 4.420 nan 0.000 0.271 224 P C -0.443 176.774 177.300 -0.138 0.000 1.244 224 P CA -0.238 62.773 63.100 -0.149 0.000 0.793 224 P CB 0.656 32.224 31.700 -0.220 0.000 0.984 225 D N -1.032 119.312 120.400 -0.092 0.000 2.240 225 D HA 0.194 4.833 4.640 -0.001 0.000 0.206 225 D C 0.451 176.684 176.300 -0.111 0.000 0.963 225 D CA 0.980 54.930 54.000 -0.083 0.000 0.863 225 D CB 0.166 40.939 40.800 -0.045 0.000 0.973 225 D HN 0.407 nan 8.370 nan 0.000 0.501 226 A N 0.125 122.876 122.820 -0.114 0.000 2.574 226 A HA 0.570 4.890 4.320 -0.001 0.000 0.297 226 A C -1.006 176.506 177.584 -0.119 0.000 1.062 226 A CA -0.728 51.235 52.037 -0.122 0.000 0.686 226 A CB 1.625 20.586 19.000 -0.065 0.000 1.285 226 A HN -0.053 nan 8.150 nan 0.000 0.403 227 V N -0.126 119.717 119.914 -0.119 0.000 2.555 227 V HA 0.857 4.976 4.120 -0.001 0.000 0.302 227 V C -0.449 175.710 176.094 0.107 0.000 1.038 227 V CA -0.640 61.660 62.300 -0.000 0.000 0.887 227 V CB 1.124 32.978 31.823 0.052 0.000 0.991 227 V HN 0.711 nan 8.190 nan 0.000 0.434 228 I N 3.318 123.974 120.570 0.142 0.000 2.646 228 I HA 0.947 5.116 4.170 -0.001 0.000 0.299 228 I C 0.100 176.305 176.117 0.147 0.000 1.036 228 I CA -0.786 60.601 61.300 0.145 0.000 1.074 228 I CB 2.113 40.186 38.000 0.121 0.000 1.258 228 I HN 1.033 nan 8.210 nan 0.000 0.430 229 A N 3.500 126.383 122.820 0.105 0.000 2.605 229 A HA 0.640 4.959 4.320 -0.001 0.000 0.294 229 A C -0.737 176.824 177.584 -0.039 0.000 1.062 229 A CA -0.678 51.351 52.037 -0.013 0.000 0.682 229 A CB 1.070 19.972 19.000 -0.164 0.000 1.278 229 A HN 0.921 nan 8.150 nan 0.000 0.410 230 C N 0.121 119.385 119.300 -0.059 0.000 2.362 230 C HA 0.911 5.371 4.460 -0.001 0.000 0.363 230 C C -0.055 174.867 174.990 -0.112 0.000 1.220 230 C CA -0.657 58.331 59.018 -0.049 0.000 2.379 230 C CB 0.444 28.173 27.740 -0.017 0.000 2.351 230 C HN 0.865 nan 8.230 nan 0.000 0.582 231 V N 2.275 122.130 119.914 -0.099 0.000 2.532 231 V HA 0.622 4.741 4.120 -0.001 0.000 0.294 231 V C 0.639 176.690 176.094 -0.072 0.000 1.036 231 V CA 0.699 62.924 62.300 -0.124 0.000 0.876 231 V CB 1.033 32.780 31.823 -0.127 0.000 1.012 231 V HN 1.301 nan 8.190 nan 0.000 0.432 232 G N 3.077 111.844 108.800 -0.054 0.000 2.613 232 G HA2 0.327 4.287 3.960 -0.001 0.000 0.218 232 G HA3 0.327 4.287 3.960 -0.001 0.000 0.218 232 G C 1.195 176.158 174.900 0.106 0.000 1.508 232 G CA 0.894 46.002 45.100 0.012 0.000 0.788 232 G HN 0.839 nan 8.290 nan 0.000 0.603 233 G N -0.886 107.932 108.800 0.030 0.000 2.559 233 G HA2 0.392 4.351 3.960 -0.001 0.000 0.209 233 G HA3 0.392 4.351 3.960 -0.001 0.000 0.209 233 G C 1.060 176.021 174.900 0.101 0.000 1.151 233 G CA 1.072 46.221 45.100 0.081 0.000 0.824 233 G HN 1.702 nan 8.290 nan 0.000 0.543 234 G N -0.370 108.459 108.800 0.047 0.000 2.559 234 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.202 234 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.202 234 G C 1.392 176.383 174.900 0.151 0.000 0.992 234 G CA 0.958 46.145 45.100 0.144 0.000 0.764 234 G HN 0.910 nan 8.290 nan 0.000 0.525 235 S N 1.487 117.219 115.700 0.054 0.000 2.357 235 S HA -0.113 4.356 4.470 -0.001 0.000 0.221 235 S C 2.036 176.648 174.600 0.019 0.000 1.031 235 S CA 1.833 60.075 58.200 0.071 0.000 0.982 235 S CB -0.563 62.721 63.200 0.141 0.000 0.853 235 S HN 0.874 nan 8.310 nan 0.000 0.458 236 N N 3.222 121.835 118.700 -0.144 0.000 2.188 236 N HA -0.004 4.736 4.740 -0.001 0.000 0.184 236 N C 1.743 177.100 175.510 -0.255 0.000 1.018 236 N CA 1.433 54.316 53.050 -0.279 0.000 0.858 236 N CB -0.735 37.322 38.487 -0.716 0.000 0.989 236 N HN 0.465 nan 8.380 nan 0.000 0.426 237 A N 0.348 122.971 122.820 -0.328 0.000 1.902 237 A HA -0.052 4.268 4.320 -0.001 0.000 0.217 237 A C 2.235 179.393 177.584 -0.709 0.000 1.181 237 A CA 1.439 53.079 52.037 -0.661 0.000 0.623 237 A CB -0.807 17.822 19.000 -0.618 0.000 0.818 237 A HN 0.398 nan 8.150 nan 0.000 0.443 238 I N -0.134 120.322 120.570 -0.189 0.000 2.617 238 I HA 0.039 4.208 4.170 -0.001 0.000 0.256 238 I C 2.212 178.314 176.117 -0.025 0.000 1.167 238 I CA 0.995 62.244 61.300 -0.084 0.000 1.469 238 I CB -0.578 37.373 38.000 -0.081 0.000 1.098 238 I HN 0.206 nan 8.210 nan 0.000 0.436 239 G N 0.245 109.032 108.800 -0.021 0.000 2.418 239 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.217 239 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.217 239 G C 1.576 176.508 174.900 0.052 0.000 1.158 239 G CA 1.081 46.208 45.100 0.046 0.000 0.771 239 G HN 0.360 nan 8.290 nan 0.000 0.545 240 M N 0.200 119.800 119.600 0.000 0.000 2.077 240 M HA 0.184 4.664 4.480 -0.001 0.000 0.261 240 M C 2.089 178.578 176.300 0.316 0.000 1.070 240 M CA 1.074 56.439 55.300 0.108 0.000 1.125 240 M CB -0.680 31.936 32.600 0.027 0.000 1.339 240 M HN 0.112 nan 8.290 nan 0.000 0.409 241 F N 0.680 120.737 119.950 0.179 0.000 2.171 241 F HA 0.013 4.539 4.527 -0.001 0.000 0.300 241 F C 2.554 178.457 175.800 0.172 0.000 1.090 241 F CA 0.769 58.888 58.000 0.198 0.000 1.293 241 F CB -2.167 36.922 39.000 0.147 0.000 1.013 241 F HN 0.289 nan 8.300 nan 0.000 0.486 242 A N 0.258 123.246 122.820 0.281 0.000 1.869 242 A HA -0.324 3.996 4.320 -0.001 0.000 0.218 242 A C 1.956 179.601 177.584 0.102 0.000 1.203 242 A CA 2.465 54.601 52.037 0.166 0.000 0.638 242 A CB -1.319 17.747 19.000 0.109 0.000 0.831 242 A HN 0.339 nan 8.150 nan 0.000 0.450 243 D N -2.544 117.848 120.400 -0.013 0.000 2.371 243 D HA 0.012 4.651 4.640 -0.001 0.000 0.221 243 D C 1.147 177.332 176.300 -0.192 0.000 0.986 243 D CA 0.538 54.447 54.000 -0.152 0.000 0.899 243 D CB -0.100 40.515 40.800 -0.307 0.000 0.902 243 D HN 0.398 nan 8.370 nan 0.000 0.530 244 F N -0.203 119.803 119.950 0.094 0.000 2.619 244 F HA 0.251 4.778 4.527 -0.001 0.000 0.293 244 F C 1.848 177.676 175.800 0.047 0.000 1.119 244 F CA -0.078 57.961 58.000 0.066 0.000 1.445 244 F CB -0.201 38.842 39.000 0.071 0.000 1.119 244 F HN -0.024 nan 8.300 nan 0.000 0.573 245 I N 0.412 121.119 120.570 0.228 0.000 2.181 245 I HA -0.424 3.745 4.170 -0.001 0.000 0.247 245 I C 1.316 177.502 176.117 0.115 0.000 1.081 245 I CA 1.864 63.252 61.300 0.145 0.000 1.340 245 I CB -0.548 37.538 38.000 0.143 0.000 1.036 245 I HN 0.205 nan 8.210 nan 0.000 0.417 246 N N 0.110 118.877 118.700 0.112 0.000 2.449 246 N HA -0.022 4.717 4.740 -0.001 0.000 0.191 246 N C -0.663 174.900 175.510 0.089 0.000 1.161 246 N CA 0.030 53.134 53.050 0.090 0.000 0.863 246 N CB 0.114 38.648 38.487 0.078 0.000 0.980 246 N HN 0.376 nan 8.380 nan 0.000 0.458 247 D N -0.615 119.856 120.400 0.118 0.000 2.472 247 D HA 0.051 4.691 4.640 -0.001 0.000 0.234 247 D C 0.986 177.327 176.300 0.068 0.000 1.088 247 D CA -0.281 53.784 54.000 0.108 0.000 0.882 247 D CB 1.203 42.110 40.800 0.178 0.000 1.037 247 D HN 0.087 nan 8.370 nan 0.000 0.520 248 T N -1.746 112.832 114.554 0.040 0.000 2.929 248 T HA -0.196 4.153 4.350 -0.001 0.000 0.271 248 T C 1.831 176.525 174.700 -0.009 0.000 1.085 248 T CA 0.732 62.840 62.100 0.013 0.000 1.125 248 T CB -0.164 68.713 68.868 0.015 0.000 0.874 248 T HN 0.254 nan 8.240 nan 0.000 0.494 249 S N 0.971 116.668 115.700 -0.005 0.000 2.442 249 S HA 0.065 4.534 4.470 -0.001 0.000 0.236 249 S C 0.840 175.405 174.600 -0.058 0.000 1.007 249 S CA 0.036 58.222 58.200 -0.023 0.000 0.965 249 S CB -0.512 62.681 63.200 -0.011 0.000 0.773 249 S HN 0.431 nan 8.310 nan 0.000 0.504 250 V N 2.681 122.549 119.914 -0.076 0.000 2.348 250 V HA 0.583 4.702 4.120 -0.001 0.000 0.270 250 V C 1.014 177.011 176.094 -0.162 0.000 1.037 250 V CA -0.646 61.556 62.300 -0.164 0.000 0.872 250 V CB 0.503 32.161 31.823 -0.275 0.000 1.002 250 V HN 0.387 nan 8.190 nan 0.000 0.464 251 G N 4.872 113.573 108.800 -0.164 0.000 2.634 251 G HA2 0.598 4.557 3.960 -0.001 0.000 0.255 251 G HA3 0.598 4.557 3.960 -0.001 0.000 0.255 251 G C -0.802 173.935 174.900 -0.271 0.000 1.205 251 G CA -0.466 44.524 45.100 -0.184 0.000 0.884 251 G HN 0.609 nan 8.290 nan 0.000 0.549 252 L N -0.005 120.986 121.223 -0.387 0.000 2.470 252 L HA 0.447 4.786 4.340 -0.001 0.000 0.268 252 L C -1.169 175.327 176.870 -0.623 0.000 0.964 252 L CA -0.677 53.754 54.840 -0.682 0.000 0.839 252 L CB 2.129 43.468 42.059 -1.199 0.000 1.276 252 L HN 0.247 nan 8.230 nan 0.000 0.403 253 I N 1.507 121.853 120.570 -0.374 0.000 2.646 253 I HA 0.824 4.993 4.170 -0.001 0.000 0.299 253 I C 0.367 176.389 176.117 -0.158 0.000 1.036 253 I CA -0.279 60.833 61.300 -0.313 0.000 1.074 253 I CB 2.279 40.169 38.000 -0.184 0.000 1.258 253 I HN 0.564 nan 8.210 nan 0.000 0.430 254 G N 3.769 112.367 108.800 -0.337 0.000 2.591 254 G HA2 0.667 4.626 3.960 -0.001 0.000 0.306 254 G HA3 0.667 4.626 3.960 -0.001 0.000 0.306 254 G C -1.822 173.025 174.900 -0.088 0.000 1.334 254 G CA -0.528 44.493 45.100 -0.131 0.000 0.981 254 G HN 0.336 nan 8.290 nan 0.000 0.491 255 V N 1.868 121.770 119.914 -0.020 0.000 2.444 255 V HA 0.417 4.537 4.120 -0.001 0.000 0.294 255 V C -0.194 175.910 176.094 0.017 0.000 1.022 255 V CA -0.740 61.558 62.300 -0.003 0.000 0.850 255 V CB 1.379 33.221 31.823 0.031 0.000 0.992 255 V HN 0.794 nan 8.190 nan 0.000 0.426 256 E N 5.950 126.175 120.200 0.042 0.000 2.222 256 E HA 0.399 4.749 4.350 -0.001 0.000 0.272 256 E C -2.562 174.034 176.600 -0.006 0.000 0.982 256 E CA -2.184 54.227 56.400 0.018 0.000 0.842 256 E CB 1.822 31.566 29.700 0.074 0.000 1.144 256 E HN 0.418 nan 8.360 nan 0.000 0.397 257 P HA -0.056 nan 4.420 nan 0.000 0.261 257 P C 0.286 177.637 177.300 0.084 0.000 1.203 257 P CA 0.336 63.384 63.100 -0.087 0.000 0.767 257 P CB 0.562 32.144 31.700 -0.196 0.000 0.785 258 G N 2.877 111.764 108.800 0.145 0.000 2.985 258 G HA2 0.224 4.183 3.960 -0.001 0.000 0.209 258 G HA3 0.224 4.183 3.960 -0.001 0.000 0.209 258 G C 0.998 176.011 174.900 0.188 0.000 1.165 258 G CA 0.517 45.695 45.100 0.130 0.000 0.776 258 G HN 0.803 nan 8.290 nan 0.000 0.541 259 G N 0.668 109.590 108.800 0.203 0.000 2.634 259 G HA2 -0.392 3.567 3.960 -0.001 0.000 0.309 259 G HA3 -0.392 3.567 3.960 -0.001 0.000 0.309 259 G C 0.776 175.913 174.900 0.394 0.000 1.265 259 G CA 0.539 45.806 45.100 0.278 0.000 0.998 259 G HN 0.386 nan 8.290 nan 0.000 0.551 260 H N 2.578 121.850 119.070 0.337 0.000 2.553 260 H HA 0.404 4.959 4.556 -0.001 0.000 0.269 260 H C 1.535 176.913 175.328 0.083 0.000 1.011 260 H CA 1.394 57.530 56.048 0.146 0.000 1.150 260 H CB -0.567 29.203 29.762 0.014 0.000 1.339 260 H HN 1.859 nan 8.280 nan 0.000 0.604 261 G N 0.061 108.976 108.800 0.192 0.000 3.014 261 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.683 261 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.683 261 G C 0.573 175.460 174.900 -0.022 0.000 1.271 261 G CA -0.407 44.731 45.100 0.065 0.000 0.843 261 G HN 0.036 nan 8.290 nan 0.000 0.612 262 I N 1.635 122.089 120.570 -0.194 0.000 2.145 262 I HA -0.200 3.969 4.170 -0.001 0.000 0.244 262 I C 2.834 178.761 176.117 -0.317 0.000 1.075 262 I CA 2.455 63.442 61.300 -0.523 0.000 1.332 262 I CB -0.756 36.835 38.000 -0.682 0.000 1.033 262 I HN 0.893 nan 8.210 nan 0.000 0.410 263 E N 1.369 121.470 120.200 -0.164 0.000 2.463 263 E HA -0.200 4.149 4.350 -0.001 0.000 0.201 263 E C 1.528 178.120 176.600 -0.012 0.000 1.045 263 E CA 1.694 58.049 56.400 -0.075 0.000 0.872 263 E CB -0.651 29.019 29.700 -0.050 0.000 0.797 263 E HN 0.641 nan 8.360 nan 0.000 0.538 264 T N -4.240 110.330 114.554 0.027 0.000 3.044 264 T HA 0.408 4.758 4.350 -0.001 0.000 0.250 264 T C 1.595 176.351 174.700 0.093 0.000 1.081 264 T CA 0.647 62.784 62.100 0.062 0.000 1.040 264 T CB 0.359 69.284 68.868 0.095 0.000 0.962 264 T HN 0.332 nan 8.240 nan 0.000 0.506 265 G N 1.868 110.764 108.800 0.160 0.000 2.336 265 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.233 265 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.233 265 G C 0.020 175.056 174.900 0.226 0.000 1.053 265 G CA -0.032 45.192 45.100 0.206 0.000 0.625 265 G HN 0.621 nan 8.290 nan 0.000 0.511 266 E N 2.687 123.000 120.200 0.189 0.000 1.814 266 E HA 0.421 4.771 4.350 -0.001 0.000 0.264 266 E C 0.601 177.365 176.600 0.274 0.000 1.179 266 E CA 0.108 56.573 56.400 0.108 0.000 0.972 266 E CB -0.050 29.604 29.700 -0.077 0.000 1.077 266 E HN 0.817 nan 8.360 nan 0.000 0.417 267 H N -0.709 118.422 119.070 0.101 0.000 2.950 267 H HA 0.520 5.076 4.556 -0.001 0.000 0.272 267 H C -0.354 174.984 175.328 0.017 0.000 1.495 267 H CA -1.300 54.791 56.048 0.073 0.000 1.183 267 H CB 1.165 30.948 29.762 0.034 0.000 1.867 267 H HN 0.266 nan 8.280 nan 0.000 0.597 268 G N -0.513 108.300 108.800 0.023 0.000 4.729 268 G HA2 0.521 4.481 3.960 -0.001 0.000 0.258 268 G HA3 0.521 4.481 3.960 -0.001 0.000 0.258 268 G C -0.399 174.539 174.900 0.062 0.000 1.188 268 G CA 0.184 45.250 45.100 -0.056 0.000 0.866 268 G HN 0.773 nan 8.290 nan 0.000 0.562 269 A N 1.933 124.900 122.820 0.245 0.000 3.154 269 A HA 0.630 4.949 4.320 -0.001 0.000 0.310 269 A C -0.575 177.119 177.584 0.184 0.000 1.093 269 A CA -1.128 51.057 52.037 0.247 0.000 1.006 269 A CB 0.639 19.845 19.000 0.343 0.000 1.084 269 A HN 0.260 nan 8.150 nan 0.000 0.549 270 P HA -0.251 nan 4.420 nan 0.000 0.216 270 P C 1.563 178.856 177.300 -0.011 0.000 1.167 270 P CA 1.145 64.251 63.100 0.010 0.000 0.914 270 P CB 0.110 31.779 31.700 -0.052 0.000 0.793 271 L N -1.062 120.128 121.223 -0.055 0.000 2.265 271 L HA -0.035 4.305 4.340 -0.001 0.000 0.215 271 L C 1.849 178.637 176.870 -0.137 0.000 1.117 271 L CA 2.099 56.854 54.840 -0.141 0.000 0.782 271 L CB -1.281 40.618 42.059 -0.266 0.000 0.914 271 L HN -0.162 nan 8.230 nan 0.000 0.441 272 K N -2.178 118.161 120.400 -0.103 0.000 2.464 272 K HA 0.220 4.539 4.320 -0.001 0.000 0.206 272 K C 0.434 176.694 176.600 -0.567 0.000 1.186 272 K CA 0.377 56.515 56.287 -0.248 0.000 0.990 272 K CB 0.317 32.737 32.500 -0.132 0.000 1.003 272 K HN 0.388 nan 8.250 nan 0.000 0.562 273 H N -1.214 117.878 119.070 0.036 0.000 2.750 273 H HA 0.407 4.962 4.556 -0.001 0.000 0.239 273 H C -0.044 175.329 175.328 0.076 0.000 1.210 273 H CA 0.048 56.130 56.048 0.056 0.000 0.936 273 H CB 1.028 30.824 29.762 0.055 0.000 2.074 273 H HN 0.140 nan 8.280 nan 0.000 0.622 274 G N 0.674 109.517 108.800 0.071 0.000 2.798 274 G HA2 0.600 4.559 3.960 -0.001 0.000 0.286 274 G HA3 0.600 4.559 3.960 -0.001 0.000 0.286 274 G C -0.681 174.234 174.900 0.025 0.000 1.389 274 G CA -1.031 44.098 45.100 0.048 0.000 0.894 274 G HN 0.180 nan 8.290 nan 0.000 0.488 275 R N -0.888 119.627 120.500 0.025 0.000 2.803 275 R HA 0.698 5.038 4.340 -0.001 0.000 0.276 275 R C -0.778 175.552 176.300 0.049 0.000 0.978 275 R CA -0.810 55.313 56.100 0.038 0.000 0.939 275 R CB 1.653 31.972 30.300 0.032 0.000 1.179 275 R HN 0.279 nan 8.270 nan 0.000 0.472 276 V N 1.219 121.185 119.914 0.087 0.000 2.720 276 V HA 0.248 4.368 4.120 -0.001 0.000 0.307 276 V C 0.896 177.024 176.094 0.057 0.000 1.071 276 V CA 1.235 63.605 62.300 0.116 0.000 1.199 276 V CB 0.487 32.397 31.823 0.144 0.000 0.900 276 V HN 0.995 nan 8.190 nan 0.000 0.494 277 G N 3.884 112.714 108.800 0.050 0.000 2.788 277 G HA2 0.751 4.711 3.960 -0.001 0.000 0.293 277 G HA3 0.751 4.711 3.960 -0.001 0.000 0.293 277 G C -1.498 173.401 174.900 -0.002 0.000 1.392 277 G CA -0.801 44.311 45.100 0.019 0.000 0.810 277 G HN 0.564 nan 8.290 nan 0.000 0.508 278 I N 0.790 121.355 120.570 -0.008 0.000 2.468 278 I HA 0.484 4.653 4.170 -0.001 0.000 0.284 278 I C -1.442 174.741 176.117 0.111 0.000 1.038 278 I CA -0.610 60.645 61.300 -0.075 0.000 1.083 278 I CB 1.943 39.793 38.000 -0.249 0.000 1.223 278 I HN 0.648 nan 8.210 nan 0.000 0.443 279 Y N 6.459 126.768 120.300 0.015 0.000 2.604 279 Y HA 0.308 4.858 4.550 -0.001 0.000 0.331 279 Y C -0.212 175.835 175.900 0.245 0.000 1.158 279 Y CA -1.195 56.968 58.100 0.106 0.000 1.056 279 Y CB 1.147 39.641 38.460 0.058 0.000 1.330 279 Y HN 0.516 nan 8.280 nan 0.000 0.457 280 F N 4.518 123.967 119.950 -0.837 0.000 3.091 280 F HA -0.188 4.338 4.527 -0.001 0.000 0.288 280 F C 1.105 176.822 175.800 -0.138 0.000 0.907 280 F CA 1.645 59.283 58.000 -0.603 0.000 1.028 280 F CB -0.731 37.840 39.000 -0.716 0.000 1.022 280 F HN 1.549 nan 8.300 nan 0.000 0.665 281 G N 1.327 110.102 108.800 -0.041 0.000 2.143 281 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.249 281 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.249 281 G C -0.026 174.977 174.900 0.173 0.000 0.981 281 G CA 0.438 45.560 45.100 0.038 0.000 0.665 281 G HN 1.245 nan 8.290 nan 0.000 0.528 282 M N -2.707 116.987 119.600 0.157 0.000 2.644 282 M HA 0.721 5.200 4.480 -0.001 0.000 0.273 282 M C -1.019 175.268 176.300 -0.020 0.000 1.253 282 M CA -1.212 54.182 55.300 0.157 0.000 0.852 282 M CB 1.688 34.382 32.600 0.158 0.000 1.708 282 M HN -0.057 nan 8.290 nan 0.000 0.471 283 K N 1.448 121.838 120.400 -0.016 0.000 2.334 283 K HA 0.810 5.130 4.320 -0.001 0.000 0.265 283 K C -1.675 175.072 176.600 0.246 0.000 1.039 283 K CA -0.128 56.158 56.287 -0.002 0.000 0.920 283 K CB 1.194 33.697 32.500 0.006 0.000 1.160 283 K HN 0.825 nan 8.250 nan 0.000 0.451 284 A N 4.939 127.897 122.820 0.229 0.000 2.606 284 A HA 0.559 4.879 4.320 -0.001 0.000 0.293 284 A C -2.922 174.759 177.584 0.161 0.000 1.082 284 A CA -1.546 50.644 52.037 0.255 0.000 0.685 284 A CB 1.308 20.408 19.000 0.166 0.000 1.284 284 A HN 0.460 nan 8.150 nan 0.000 0.408 285 P HA 0.339 nan 4.420 nan 0.000 0.265 285 P C -0.412 176.894 177.300 0.009 0.000 1.187 285 P CA 0.543 63.669 63.100 0.042 0.000 0.766 285 P CB 0.381 32.062 31.700 -0.032 0.000 0.820 286 M N 2.126 121.723 119.600 -0.006 0.000 2.683 286 M HA 0.472 4.952 4.480 -0.001 0.000 0.274 286 M C -1.478 174.782 176.300 -0.066 0.000 1.272 286 M CA -0.749 54.518 55.300 -0.054 0.000 0.833 286 M CB 1.927 34.505 32.600 -0.036 0.000 1.708 286 M HN 0.149 nan 8.290 nan 0.000 0.463 287 M N 2.747 122.277 119.600 -0.118 0.000 2.167 287 M HA 0.428 4.907 4.480 -0.001 0.000 0.333 287 M C -1.317 174.914 176.300 -0.114 0.000 1.030 287 M CA -0.325 54.916 55.300 -0.098 0.000 0.963 287 M CB 1.690 34.202 32.600 -0.147 0.000 1.589 287 M HN 0.524 nan 8.290 nan 0.000 0.431 288 Q N 0.991 120.748 119.800 -0.071 0.000 2.482 288 Q HA 0.622 4.961 4.340 -0.001 0.000 0.286 288 Q C -0.663 175.311 176.000 -0.043 0.000 1.007 288 Q CA -1.212 54.547 55.803 -0.073 0.000 0.801 288 Q CB 1.368 30.066 28.738 -0.067 0.000 1.455 288 Q HN 0.638 nan 8.270 nan 0.000 0.398 289 T N -2.085 112.442 114.554 -0.044 0.000 2.698 289 T HA 0.421 4.771 4.350 -0.001 0.000 0.295 289 T C 1.225 175.915 174.700 -0.016 0.000 1.007 289 T CA 0.083 62.167 62.100 -0.026 0.000 0.980 289 T CB 0.717 69.568 68.868 -0.027 0.000 1.036 289 T HN 0.769 nan 8.240 nan 0.000 0.526 290 A N 0.413 123.228 122.820 -0.008 0.000 2.019 290 A HA -0.038 4.282 4.320 -0.001 0.000 0.219 290 A C 1.820 179.402 177.584 -0.004 0.000 1.164 290 A CA 1.429 53.464 52.037 -0.003 0.000 0.644 290 A CB -0.787 18.213 19.000 0.000 0.000 0.805 290 A HN 0.919 nan 8.150 nan 0.000 0.449 291 D N -0.865 119.530 120.400 -0.008 0.000 2.336 291 D HA 0.215 4.855 4.640 -0.001 0.000 0.229 291 D C 1.215 177.509 176.300 -0.010 0.000 1.061 291 D CA 0.844 54.840 54.000 -0.007 0.000 0.875 291 D CB -0.131 40.664 40.800 -0.008 0.000 0.904 291 D HN 0.601 nan 8.370 nan 0.000 0.525 292 G N 1.361 110.153 108.800 -0.015 0.000 2.155 292 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.257 292 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.257 292 G C 0.223 175.104 174.900 -0.031 0.000 0.983 292 G CA -0.172 44.917 45.100 -0.019 0.000 0.676 292 G HN 0.203 nan 8.290 nan 0.000 0.528 293 Q N 0.307 120.084 119.800 -0.039 0.000 2.288 293 Q HA 0.371 4.710 4.340 -0.001 0.000 0.258 293 Q C 1.131 177.074 176.000 -0.094 0.000 0.957 293 Q CA -0.433 55.337 55.803 -0.056 0.000 0.919 293 Q CB 0.992 29.701 28.738 -0.047 0.000 1.185 293 Q HN 0.389 nan 8.270 nan 0.000 0.408 294 I N 2.312 122.793 120.570 -0.149 0.000 2.710 294 I HA -0.041 4.128 4.170 -0.001 0.000 0.286 294 I C 1.053 177.049 176.117 -0.202 0.000 1.181 294 I CA 0.462 61.620 61.300 -0.238 0.000 1.430 294 I CB 0.020 37.748 38.000 -0.453 0.000 1.367 294 I HN 0.374 nan 8.210 nan 0.000 0.577 295 E N 5.408 125.489 120.200 -0.198 0.000 2.277 295 E HA 0.208 4.557 4.350 -0.001 0.000 0.274 295 E C -0.241 176.253 176.600 -0.178 0.000 1.022 295 E CA -0.577 55.727 56.400 -0.160 0.000 0.853 295 E CB 1.188 30.806 29.700 -0.136 0.000 1.086 295 E HN 0.418 nan 8.360 nan 0.000 0.397 296 E N 1.276 121.398 120.200 -0.130 0.000 2.290 296 E HA 0.149 4.499 4.350 -0.001 0.000 0.277 296 E C 0.079 176.611 176.600 -0.113 0.000 1.035 296 E CA -0.202 56.133 56.400 -0.108 0.000 0.873 296 E CB 0.759 30.421 29.700 -0.063 0.000 1.029 296 E HN 0.385 nan 8.360 nan 0.000 0.419 297 S N 2.864 118.494 115.700 -0.117 0.000 2.694 297 S HA 0.472 4.942 4.470 -0.001 0.000 0.278 297 S C -0.594 173.996 174.600 -0.017 0.000 1.152 297 S CA -0.691 57.437 58.200 -0.121 0.000 1.010 297 S CB 0.759 63.872 63.200 -0.145 0.000 1.104 297 S HN 0.624 nan 8.310 nan 0.000 0.547 298 Y N -0.668 119.544 120.300 -0.148 0.000 2.513 298 Y HA 0.605 5.155 4.550 -0.001 0.000 0.340 298 Y C -0.738 175.101 175.900 -0.101 0.000 1.055 298 Y CA -0.267 57.753 58.100 -0.134 0.000 1.020 298 Y CB 1.787 40.127 38.460 -0.198 0.000 1.301 298 Y HN 0.977 nan 8.280 nan 0.000 0.453 299 S N 5.011 119.958 115.700 -1.255 0.000 2.565 299 S HA 0.339 4.809 4.470 -0.001 0.000 0.269 299 S C -0.073 173.960 174.600 -0.944 0.000 1.153 299 S CA -0.569 57.075 58.200 -0.927 0.000 0.835 299 S CB 1.299 64.264 63.200 -0.391 0.000 1.122 299 S HN 0.942 nan 8.310 nan 0.000 0.462 300 I N 2.694 122.999 120.570 -0.441 0.000 2.546 300 I HA 0.041 4.210 4.170 -0.001 0.000 0.255 300 I C 0.632 176.688 176.117 -0.100 0.000 1.163 300 I CA 1.055 62.263 61.300 -0.154 0.000 1.457 300 I CB 0.005 38.012 38.000 0.013 0.000 1.092 300 I HN 0.633 nan 8.210 nan 0.000 0.434 301 S N 0.604 116.257 115.700 -0.078 0.000 2.420 301 S HA 0.540 5.009 4.470 -0.001 0.000 0.313 301 S C 1.122 175.674 174.600 -0.080 0.000 1.079 301 S CA -0.264 57.912 58.200 -0.040 0.000 1.104 301 S CB 1.565 64.785 63.200 0.034 0.000 0.969 301 S HN 0.325 nan 8.310 nan 0.000 0.471 302 A N 3.923 126.712 122.820 -0.051 0.000 2.009 302 A HA -0.042 4.278 4.320 -0.001 0.000 0.222 302 A C 2.006 179.569 177.584 -0.035 0.000 1.175 302 A CA 1.882 53.895 52.037 -0.039 0.000 0.651 302 A CB -1.336 17.657 19.000 -0.011 0.000 0.815 302 A HN 1.160 nan 8.150 nan 0.000 0.459 303 G N -2.437 106.348 108.800 -0.026 0.000 3.026 303 G HA2 0.316 4.275 3.960 -0.001 0.000 0.208 303 G HA3 0.316 4.275 3.960 -0.001 0.000 0.208 303 G C 0.781 175.649 174.900 -0.053 0.000 1.169 303 G CA 0.540 45.623 45.100 -0.029 0.000 0.788 303 G HN 0.361 nan 8.290 nan 0.000 0.533 304 L N -0.633 120.547 121.223 -0.072 0.000 3.039 304 L HA 0.346 4.685 4.340 -0.001 0.000 0.269 304 L C 0.201 177.035 176.870 -0.061 0.000 1.169 304 L CA -0.085 54.699 54.840 -0.092 0.000 0.986 304 L CB 0.972 42.911 42.059 -0.200 0.000 1.377 304 L HN -0.067 nan 8.230 nan 0.000 0.575 305 D N 0.884 121.249 120.400 -0.057 0.000 2.545 305 D HA 0.059 4.699 4.640 -0.001 0.000 0.227 305 D C -1.080 175.278 176.300 0.096 0.000 1.150 305 D CA 0.329 54.300 54.000 -0.048 0.000 1.046 305 D CB -0.455 40.291 40.800 -0.091 0.000 1.098 305 D HN 0.039 nan 8.370 nan 0.000 0.502 306 F N 3.236 123.126 119.950 -0.101 0.000 2.689 306 F HA 0.292 4.818 4.527 -0.001 0.000 0.332 306 F C -2.009 173.750 175.800 -0.068 0.000 1.209 306 F CA -1.840 56.113 58.000 -0.078 0.000 1.028 306 F CB 2.229 41.192 39.000 -0.061 0.000 1.291 306 F HN -0.051 nan 8.300 nan 0.000 0.500 307 P HA 0.029 nan 4.420 nan 0.000 0.252 307 P C -0.121 176.895 177.300 -0.472 0.000 1.265 307 P CA 0.700 63.544 63.100 -0.427 0.000 0.775 307 P CB 0.509 31.988 31.700 -0.368 0.000 1.128 308 S N -1.234 114.053 115.700 -0.690 0.000 2.740 308 S HA 0.658 5.128 4.470 -0.001 0.000 0.300 308 S C -1.426 173.148 174.600 -0.044 0.000 1.147 308 S CA -0.711 57.304 58.200 -0.307 0.000 0.871 308 S CB 1.874 64.945 63.200 -0.216 0.000 1.173 308 S HN -0.122 nan 8.310 nan 0.000 0.510 309 V N 1.043 121.006 119.914 0.082 0.000 2.888 309 V HA 0.780 4.899 4.120 -0.001 0.000 0.309 309 V C 0.360 176.551 176.094 0.161 0.000 1.114 309 V CA 0.050 62.432 62.300 0.136 0.000 0.940 309 V CB 1.308 33.134 31.823 0.005 0.000 1.021 309 V HN 1.160 nan 8.190 nan 0.000 0.426 310 G N 6.006 114.928 108.800 0.203 0.000 2.484 310 G HA2 0.300 4.259 3.960 -0.001 0.000 0.235 310 G HA3 0.300 4.259 3.960 -0.001 0.000 0.235 310 G C -1.099 173.836 174.900 0.058 0.000 1.282 310 G CA -0.063 45.130 45.100 0.155 0.000 0.857 310 G HN 0.701 nan 8.290 nan 0.000 0.571 311 P HA -0.214 nan 4.420 nan 0.000 0.216 311 P C 1.395 178.646 177.300 -0.081 0.000 1.150 311 P CA 1.284 64.428 63.100 0.075 0.000 0.837 311 P CB 0.230 32.122 31.700 0.320 0.000 0.786 312 Q N -1.479 118.061 119.800 -0.434 0.000 2.291 312 Q HA -0.167 4.172 4.340 -0.001 0.000 0.205 312 Q C 2.225 178.040 176.000 -0.310 0.000 0.970 312 Q CA 0.972 56.384 55.803 -0.652 0.000 0.876 312 Q CB -0.211 27.858 28.738 -1.114 0.000 0.935 312 Q HN 0.376 nan 8.270 nan 0.000 0.455 313 H N -0.795 118.196 119.070 -0.132 0.000 2.343 313 H HA 0.047 4.602 4.556 -0.001 0.000 0.303 313 H C 1.970 177.096 175.328 -0.336 0.000 1.068 313 H CA 1.243 57.225 56.048 -0.110 0.000 1.359 313 H CB -0.219 29.464 29.762 -0.133 0.000 1.402 313 H HN 0.393 nan 8.280 nan 0.000 0.515 314 A N 0.979 123.591 122.820 -0.348 0.000 1.892 314 A HA -0.273 4.046 4.320 -0.001 0.000 0.218 314 A C 2.325 179.540 177.584 -0.614 0.000 1.188 314 A CA 1.970 53.566 52.037 -0.736 0.000 0.631 314 A CB -1.123 17.101 19.000 -1.295 0.000 0.822 314 A HN 0.477 nan 8.150 nan 0.000 0.447 315 Y N 0.286 120.373 120.300 -0.355 0.000 2.133 315 Y HA -0.107 4.443 4.550 -0.001 0.000 0.287 315 Y C 2.023 177.972 175.900 0.081 0.000 1.134 315 Y CA 1.725 59.880 58.100 0.092 0.000 1.133 315 Y CB -0.447 38.198 38.460 0.309 0.000 0.987 315 Y HN 0.203 nan 8.280 nan 0.000 0.502 316 L N 0.302 121.488 121.223 -0.060 0.000 2.079 316 L HA -0.258 4.081 4.340 -0.001 0.000 0.210 316 L C 2.348 179.212 176.870 -0.009 0.000 1.081 316 L CA 1.558 56.349 54.840 -0.081 0.000 0.752 316 L CB -0.738 41.388 42.059 0.111 0.000 0.896 316 L HN 0.305 nan 8.230 nan 0.000 0.433 317 N N 0.057 118.787 118.700 0.050 0.000 2.013 317 N HA -0.188 4.552 4.740 -0.001 0.000 0.195 317 N C 1.940 177.443 175.510 -0.012 0.000 1.051 317 N CA 2.076 55.164 53.050 0.063 0.000 0.851 317 N CB -0.236 38.173 38.487 -0.131 0.000 1.044 317 N HN 0.083 nan 8.380 nan 0.000 0.422 318 S N 0.288 115.966 115.700 -0.036 0.000 2.374 318 S HA -0.147 4.323 4.470 -0.001 0.000 0.227 318 S C 1.846 176.432 174.600 -0.023 0.000 1.037 318 S CA 1.475 59.693 58.200 0.030 0.000 1.024 318 S CB -0.567 62.750 63.200 0.196 0.000 0.861 318 S HN 0.670 nan 8.310 nan 0.000 0.456 319 I N -1.191 119.291 120.570 -0.146 0.000 3.564 319 I HA 0.391 4.560 4.170 -0.001 0.000 0.294 319 I C 1.119 177.187 176.117 -0.082 0.000 1.289 319 I CA 0.401 61.619 61.300 -0.137 0.000 1.325 319 I CB -0.717 37.107 38.000 -0.294 0.000 1.039 319 I HN 0.254 nan 8.210 nan 0.000 0.474 320 G N 2.151 110.915 108.800 -0.059 0.000 2.198 320 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.257 320 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.257 320 G C 0.901 175.774 174.900 -0.045 0.000 1.042 320 G CA 0.347 45.429 45.100 -0.031 0.000 0.791 320 G HN 0.515 nan 8.290 nan 0.000 0.502 321 R N -0.526 119.937 120.500 -0.062 0.000 2.290 321 R HA 0.542 4.881 4.340 -0.001 0.000 0.197 321 R C 0.948 177.184 176.300 -0.106 0.000 0.913 321 R CA 1.211 57.269 56.100 -0.070 0.000 1.040 321 R CB 0.258 30.520 30.300 -0.064 0.000 0.992 321 R HN 0.917 nan 8.270 nan 0.000 0.500 322 A N 0.581 123.355 122.820 -0.077 0.000 2.498 322 A HA 0.535 4.854 4.320 -0.001 0.000 0.298 322 A C -1.719 175.777 177.584 -0.147 0.000 1.075 322 A CA -0.763 51.149 52.037 -0.209 0.000 0.714 322 A CB 1.678 20.573 19.000 -0.176 0.000 1.299 322 A HN 0.113 nan 8.150 nan 0.000 0.407 323 D N -0.163 120.032 120.400 -0.342 0.000 2.350 323 D HA 0.614 5.253 4.640 -0.001 0.000 0.245 323 D C -1.507 174.551 176.300 -0.403 0.000 1.036 323 D CA 0.144 54.033 54.000 -0.185 0.000 0.848 323 D CB 1.360 42.080 40.800 -0.134 0.000 1.307 323 D HN 0.419 nan 8.370 nan 0.000 0.469 324 Y N 0.245 120.509 120.300 -0.059 0.000 2.446 324 Y HA 0.587 5.136 4.550 -0.001 0.000 0.345 324 Y C 0.068 175.927 175.900 -0.068 0.000 0.984 324 Y CA -0.910 57.156 58.100 -0.056 0.000 1.058 324 Y CB 1.731 40.169 38.460 -0.035 0.000 1.220 324 Y HN 0.211 nan 8.280 nan 0.000 0.455 325 V N -1.207 118.699 119.914 -0.013 0.000 3.182 325 V HA 0.935 5.055 4.120 -0.001 0.000 0.308 325 V C -0.625 175.486 176.094 0.028 0.000 1.240 325 V CA -1.091 61.189 62.300 -0.032 0.000 1.063 325 V CB 1.610 33.295 31.823 -0.230 0.000 1.076 325 V HN 0.749 nan 8.190 nan 0.000 0.446 326 S N 0.928 116.672 115.700 0.074 0.000 2.677 326 S HA 0.915 5.385 4.470 -0.001 0.000 0.304 326 S C -1.029 173.650 174.600 0.131 0.000 1.108 326 S CA -0.822 57.438 58.200 0.100 0.000 0.944 326 S CB 2.051 65.309 63.200 0.097 0.000 1.127 326 S HN 0.860 nan 8.310 nan 0.000 0.511 327 I N 1.475 122.154 120.570 0.181 0.000 2.571 327 I HA 0.329 4.499 4.170 -0.001 0.000 0.289 327 I C 0.232 176.475 176.117 0.210 0.000 1.115 327 I CA -0.179 61.235 61.300 0.191 0.000 1.045 327 I CB 1.792 39.923 38.000 0.218 0.000 1.238 327 I HN 0.766 nan 8.210 nan 0.000 0.424 328 T N 4.390 119.020 114.554 0.127 0.000 2.795 328 T HA 0.026 4.375 4.350 -0.001 0.000 0.314 328 T C 1.063 175.819 174.700 0.093 0.000 1.069 328 T CA -0.192 61.984 62.100 0.127 0.000 1.071 328 T CB 0.689 69.610 68.868 0.088 0.000 0.988 328 T HN 0.455 nan 8.240 nan 0.000 0.543 329 D N 1.256 121.742 120.400 0.145 0.000 2.103 329 D HA -0.119 4.521 4.640 -0.001 0.000 0.190 329 D C 1.794 178.093 176.300 -0.001 0.000 0.997 329 D CA 1.446 55.504 54.000 0.097 0.000 0.833 329 D CB -0.353 40.571 40.800 0.207 0.000 0.961 329 D HN 0.538 nan 8.370 nan 0.000 0.447 330 D N 0.467 120.887 120.400 0.033 0.000 2.133 330 D HA -0.137 4.502 4.640 -0.001 0.000 0.195 330 D C 1.914 178.205 176.300 -0.016 0.000 0.997 330 D CA 0.923 54.927 54.000 0.007 0.000 0.840 330 D CB -0.262 40.550 40.800 0.018 0.000 0.947 330 D HN 0.444 nan 8.370 nan 0.000 0.452 331 E N 0.124 120.313 120.200 -0.019 0.000 2.204 331 E HA -0.036 4.314 4.350 -0.001 0.000 0.194 331 E C 1.977 178.532 176.600 -0.074 0.000 0.989 331 E CA 0.826 57.210 56.400 -0.027 0.000 0.824 331 E CB 0.002 29.701 29.700 -0.001 0.000 0.756 331 E HN 0.253 nan 8.360 nan 0.000 0.477 332 A N 1.241 123.950 122.820 -0.184 0.000 1.898 332 A HA -0.048 4.271 4.320 -0.001 0.000 0.214 332 A C 2.173 179.690 177.584 -0.112 0.000 1.183 332 A CA 0.523 52.391 52.037 -0.282 0.000 0.622 332 A CB -0.484 18.062 19.000 -0.757 0.000 0.824 332 A HN 0.099 nan 8.150 nan 0.000 0.444 333 L N -0.255 120.906 121.223 -0.104 0.000 2.043 333 L HA -0.235 4.104 4.340 -0.001 0.000 0.212 333 L C 2.797 179.697 176.870 0.049 0.000 1.075 333 L CA 1.854 56.659 54.840 -0.059 0.000 0.752 333 L CB -0.464 41.555 42.059 -0.067 0.000 0.891 333 L HN 0.529 nan 8.230 nan 0.000 0.432 334 E N 0.802 121.019 120.200 0.029 0.000 2.051 334 E HA -0.248 4.102 4.350 -0.001 0.000 0.192 334 E C 2.066 178.711 176.600 0.076 0.000 0.991 334 E CA 1.669 58.098 56.400 0.049 0.000 0.799 334 E CB 0.015 29.729 29.700 0.023 0.000 0.748 334 E HN 0.432 nan 8.360 nan 0.000 0.449 335 A N -0.028 122.831 122.820 0.064 0.000 2.121 335 A HA -0.089 4.230 4.320 -0.001 0.000 0.218 335 A C 1.970 179.636 177.584 0.137 0.000 1.154 335 A CA 0.769 52.853 52.037 0.078 0.000 0.679 335 A CB -0.721 18.311 19.000 0.054 0.000 0.795 335 A HN 0.412 nan 8.150 nan 0.000 0.458 336 F N 0.761 120.705 119.950 -0.010 0.000 2.053 336 F HA -0.068 4.458 4.527 -0.001 0.000 0.292 336 F C 2.201 178.002 175.800 0.002 0.000 1.125 336 F CA 1.939 59.938 58.000 -0.002 0.000 1.193 336 F CB -0.185 38.812 39.000 -0.006 0.000 0.996 336 F HN 0.057 nan 8.300 nan 0.000 0.470 337 K N -0.366 120.213 120.400 0.299 0.000 2.059 337 K HA -0.212 4.108 4.320 -0.001 0.000 0.212 337 K C 1.893 178.530 176.600 0.061 0.000 1.050 337 K CA 2.282 58.659 56.287 0.149 0.000 0.927 337 K CB -0.937 31.650 32.500 0.145 0.000 0.714 337 K HN 0.307 nan 8.250 nan 0.000 0.447 338 T N 1.598 116.208 114.554 0.094 0.000 2.915 338 T HA -0.080 4.270 4.350 -0.001 0.000 0.269 338 T C 1.715 176.469 174.700 0.089 0.000 1.071 338 T CA 0.702 62.888 62.100 0.143 0.000 1.132 338 T CB -0.048 68.887 68.868 0.112 0.000 0.878 338 T HN 0.074 nan 8.240 nan 0.000 0.479 339 L N 0.215 121.435 121.223 -0.005 0.000 2.162 339 L HA 0.121 4.460 4.340 -0.001 0.000 0.205 339 L C 2.399 179.205 176.870 -0.107 0.000 1.086 339 L CA 1.123 55.938 54.840 -0.042 0.000 0.778 339 L CB -0.610 41.410 42.059 -0.066 0.000 0.928 339 L HN 0.252 nan 8.230 nan 0.000 0.446 340 C N 0.132 119.320 119.300 -0.187 0.000 2.437 340 C HA -0.197 4.262 4.460 -0.001 0.000 0.284 340 C C 2.677 177.549 174.990 -0.196 0.000 1.208 340 C CA 1.148 60.033 59.018 -0.223 0.000 1.764 340 C CB -1.070 26.505 27.740 -0.275 0.000 2.039 340 C HN 0.470 nan 8.230 nan 0.000 0.444 341 R N -0.387 119.970 120.500 -0.239 0.000 2.293 341 R HA -0.071 4.269 4.340 -0.001 0.000 0.219 341 R C 0.887 176.767 176.300 -0.701 0.000 1.091 341 R CA 1.106 56.951 56.100 -0.426 0.000 1.004 341 R CB -0.306 29.710 30.300 -0.474 0.000 0.865 341 R HN 0.759 nan 8.270 nan 0.000 0.469 342 H N -2.343 116.697 119.070 -0.049 0.000 3.233 342 H HA 0.167 4.723 4.556 -0.001 0.000 0.263 342 H C 0.585 175.886 175.328 -0.046 0.000 1.168 342 H CA -0.009 56.014 56.048 -0.042 0.000 1.159 342 H CB 1.031 30.771 29.762 -0.037 0.000 1.593 342 H HN -0.017 nan 8.280 nan 0.000 0.580 343 E N -0.271 119.919 120.200 -0.016 0.000 2.653 343 E HA 0.202 4.551 4.350 -0.001 0.000 0.218 343 E C 0.929 177.498 176.600 -0.053 0.000 0.911 343 E CA 0.586 56.973 56.400 -0.021 0.000 1.355 343 E CB 0.975 30.670 29.700 -0.008 0.000 1.314 343 E HN 0.312 nan 8.360 nan 0.000 0.686 344 G N 1.759 110.508 108.800 -0.085 0.000 2.314 344 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.292 344 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.292 344 G C -0.102 174.748 174.900 -0.084 0.000 1.059 344 G CA 0.784 45.830 45.100 -0.090 0.000 0.982 344 G HN 0.232 nan 8.290 nan 0.000 0.505 345 I N 0.311 120.819 120.570 -0.103 0.000 2.512 345 I HA 0.348 4.517 4.170 -0.001 0.000 0.287 345 I C 0.326 176.345 176.117 -0.164 0.000 1.069 345 I CA -1.013 60.228 61.300 -0.098 0.000 1.056 345 I CB 1.788 39.748 38.000 -0.066 0.000 1.229 345 I HN -0.024 nan 8.210 nan 0.000 0.429 346 I N 8.222 128.679 120.570 -0.187 0.000 2.312 346 I HA 0.289 4.458 4.170 -0.001 0.000 0.291 346 I C -2.095 173.890 176.117 -0.220 0.000 1.031 346 I CA -1.504 59.597 61.300 -0.332 0.000 1.293 346 I CB 0.898 38.735 38.000 -0.273 0.000 1.403 346 I HN 0.237 nan 8.210 nan 0.000 0.484 347 P HA 0.322 nan 4.420 nan 0.000 0.283 347 P C -0.741 176.659 177.300 0.167 0.000 1.271 347 P CA -0.506 62.596 63.100 0.004 0.000 0.841 347 P CB 1.554 33.269 31.700 0.024 0.000 1.122 348 A N 1.666 124.592 122.820 0.176 0.000 2.407 348 A HA 0.161 4.480 4.320 -0.001 0.000 0.248 348 A C 1.701 179.442 177.584 0.262 0.000 1.082 348 A CA -0.440 51.731 52.037 0.223 0.000 0.785 348 A CB -0.688 18.400 19.000 0.148 0.000 1.020 348 A HN 0.651 nan 8.150 nan 0.000 0.489 349 L N 0.671 122.029 121.223 0.226 0.000 2.263 349 L HA -0.228 4.111 4.340 -0.001 0.000 0.216 349 L C 2.212 179.217 176.870 0.225 0.000 1.111 349 L CA 1.501 56.425 54.840 0.141 0.000 0.773 349 L CB -0.336 41.732 42.059 0.015 0.000 0.906 349 L HN 0.869 nan 8.230 nan 0.000 0.439 350 E N -0.373 119.934 120.200 0.179 0.000 2.015 350 E HA -0.150 4.200 4.350 -0.001 0.000 0.191 350 E C 2.230 178.943 176.600 0.188 0.000 0.991 350 E CA 1.578 58.071 56.400 0.155 0.000 0.802 350 E CB -0.202 29.534 29.700 0.060 0.000 0.759 350 E HN 0.288 nan 8.360 nan 0.000 0.447 351 S N 0.511 116.294 115.700 0.138 0.000 2.442 351 S HA -0.112 4.357 4.470 -0.001 0.000 0.236 351 S C 1.970 176.653 174.600 0.138 0.000 1.007 351 S CA 0.916 59.183 58.200 0.113 0.000 0.965 351 S CB -0.220 63.032 63.200 0.087 0.000 0.773 351 S HN 0.092 nan 8.310 nan 0.000 0.504 352 S N 1.248 117.049 115.700 0.169 0.000 2.399 352 S HA -0.108 4.361 4.470 -0.001 0.000 0.231 352 S C 1.533 176.182 174.600 0.083 0.000 1.022 352 S CA 1.124 59.400 58.200 0.127 0.000 0.983 352 S CB -0.347 62.932 63.200 0.132 0.000 0.803 352 S HN 0.634 nan 8.310 nan 0.000 0.480 353 H N 1.652 120.762 119.070 0.067 0.000 2.353 353 H HA 0.106 4.662 4.556 -0.001 0.000 0.300 353 H C 2.380 177.754 175.328 0.076 0.000 1.090 353 H CA 1.364 57.450 56.048 0.062 0.000 1.327 353 H CB -0.461 29.326 29.762 0.040 0.000 1.383 353 H HN 0.420 nan 8.280 nan 0.000 0.508 354 A N 0.535 123.468 122.820 0.188 0.000 1.933 354 A HA -0.140 4.180 4.320 -0.001 0.000 0.218 354 A C 2.261 179.927 177.584 0.137 0.000 1.175 354 A CA 1.542 53.661 52.037 0.136 0.000 0.628 354 A CB -0.681 18.372 19.000 0.089 0.000 0.814 354 A HN 0.343 nan 8.150 nan 0.000 0.444 355 L N -0.382 120.907 121.223 0.110 0.000 2.023 355 L HA 0.046 4.385 4.340 -0.001 0.000 0.205 355 L C 2.691 179.602 176.870 0.068 0.000 1.073 355 L CA 2.142 57.031 54.840 0.081 0.000 0.745 355 L CB -0.837 41.263 42.059 0.068 0.000 0.900 355 L HN 0.313 nan 8.230 nan 0.000 0.435 356 A N -1.396 121.464 122.820 0.067 0.000 1.978 356 A HA -0.330 3.990 4.320 -0.001 0.000 0.220 356 A C 2.257 179.873 177.584 0.053 0.000 1.170 356 A CA 1.998 54.061 52.037 0.042 0.000 0.636 356 A CB -1.094 17.918 19.000 0.020 0.000 0.810 356 A HN 0.745 nan 8.150 nan 0.000 0.448 357 H N -0.220 118.870 119.070 0.033 0.000 2.357 357 H HA 0.100 4.655 4.556 -0.001 0.000 0.301 357 H C 2.198 177.537 175.328 0.017 0.000 1.082 357 H CA 1.746 57.811 56.048 0.028 0.000 1.342 357 H CB -0.258 29.526 29.762 0.035 0.000 1.389 357 H HN 0.386 nan 8.280 nan 0.000 0.511 358 A N 0.563 123.374 122.820 -0.015 0.000 1.933 358 A HA -0.108 4.211 4.320 -0.001 0.000 0.218 358 A C 2.478 180.009 177.584 -0.089 0.000 1.175 358 A CA 1.506 53.514 52.037 -0.049 0.000 0.628 358 A CB -0.794 18.223 19.000 0.028 0.000 0.814 358 A HN 0.472 nan 8.150 nan 0.000 0.444 359 L N -0.972 120.212 121.223 -0.066 0.000 2.005 359 L HA -0.190 4.150 4.340 -0.001 0.000 0.207 359 L C 2.581 179.394 176.870 -0.094 0.000 1.072 359 L CA 1.923 56.727 54.840 -0.061 0.000 0.744 359 L CB -0.564 41.474 42.059 -0.034 0.000 0.895 359 L HN 0.410 nan 8.230 nan 0.000 0.433 360 K N 0.323 120.648 120.400 -0.125 0.000 2.059 360 K HA -0.252 4.067 4.320 -0.001 0.000 0.212 360 K C 2.148 178.639 176.600 -0.183 0.000 1.050 360 K CA 1.908 58.106 56.287 -0.149 0.000 0.927 360 K CB -0.144 32.248 32.500 -0.180 0.000 0.714 360 K HN 0.132 nan 8.250 nan 0.000 0.447 361 M N -0.151 119.291 119.600 -0.265 0.000 2.213 361 M HA -0.178 4.302 4.480 -0.001 0.000 0.263 361 M C 2.325 178.565 176.300 -0.100 0.000 1.062 361 M CA 1.574 56.763 55.300 -0.186 0.000 1.105 361 M CB -0.121 32.374 32.600 -0.174 0.000 1.385 361 M HN 0.375 nan 8.290 nan 0.000 0.417 362 M N 0.536 120.083 119.600 -0.089 0.000 2.115 362 M HA -0.139 4.340 4.480 -0.001 0.000 0.261 362 M C 2.162 178.429 176.300 -0.054 0.000 1.079 362 M CA 1.631 56.895 55.300 -0.060 0.000 1.143 362 M CB -0.171 32.396 32.600 -0.055 0.000 1.332 362 M HN 0.161 nan 8.290 nan 0.000 0.421 363 R N -0.415 120.051 120.500 -0.057 0.000 2.280 363 R HA -0.018 4.322 4.340 -0.001 0.000 0.207 363 R C 1.287 177.561 176.300 -0.043 0.000 1.043 363 R CA 1.106 57.177 56.100 -0.048 0.000 1.006 363 R CB -0.489 29.782 30.300 -0.048 0.000 0.885 363 R HN 0.532 nan 8.270 nan 0.000 0.467 364 E N 1.219 121.390 120.200 -0.048 0.000 2.122 364 E HA -0.053 4.296 4.350 -0.001 0.000 0.190 364 E C 0.274 176.856 176.600 -0.031 0.000 0.977 364 E CA 0.695 57.072 56.400 -0.038 0.000 0.820 364 E CB 0.305 29.980 29.700 -0.041 0.000 0.770 364 E HN 0.460 nan 8.360 nan 0.000 0.462 365 Q N 0.269 120.049 119.800 -0.034 0.000 2.965 365 Q HA 0.166 4.505 4.340 -0.001 0.000 0.288 365 Q C -2.254 173.730 176.000 -0.027 0.000 0.974 365 Q CA -1.437 54.350 55.803 -0.027 0.000 0.849 365 Q CB 1.405 30.129 28.738 -0.024 0.000 1.280 365 Q HN 0.050 nan 8.270 nan 0.000 0.441 366 P HA -0.161 nan 4.420 nan 0.000 0.225 366 P C 0.252 177.538 177.300 -0.023 0.000 1.148 366 P CA 1.144 64.228 63.100 -0.027 0.000 0.779 366 P CB 0.324 32.008 31.700 -0.028 0.000 0.780 367 E N -1.025 119.163 120.200 -0.019 0.000 2.476 367 E HA 0.057 4.407 4.350 -0.001 0.000 0.196 367 E C 0.500 177.091 176.600 -0.015 0.000 1.029 367 E CA -0.179 56.211 56.400 -0.016 0.000 0.896 367 E CB 0.084 29.776 29.700 -0.014 0.000 1.012 367 E HN 0.210 nan 8.360 nan 0.000 0.475 368 K N 2.229 122.619 120.400 -0.017 0.000 2.276 368 K HA 0.069 4.388 4.320 -0.001 0.000 0.285 368 K C -0.345 176.247 176.600 -0.014 0.000 1.062 368 K CA -0.134 56.144 56.287 -0.015 0.000 0.918 368 K CB 0.698 33.188 32.500 -0.017 0.000 1.055 368 K HN -0.061 nan 8.250 nan 0.000 0.477 369 E N 4.743 124.937 120.200 -0.010 0.000 2.159 369 E HA -0.047 4.302 4.350 -0.001 0.000 0.272 369 E C -1.022 175.575 176.600 -0.006 0.000 1.138 369 E CA 0.057 56.453 56.400 -0.007 0.000 0.915 369 E CB 0.412 30.109 29.700 -0.004 0.000 1.028 369 E HN 0.492 nan 8.360 nan 0.000 0.423 370 Q N 3.593 123.390 119.800 -0.005 0.000 2.263 370 Q HA 0.310 4.649 4.340 -0.001 0.000 0.266 370 Q C -1.212 174.793 176.000 0.009 0.000 1.002 370 Q CA -0.985 54.816 55.803 -0.004 0.000 0.790 370 Q CB 1.306 30.037 28.738 -0.011 0.000 1.272 370 Q HN 0.313 nan 8.270 nan 0.000 0.435 371 L N 4.574 125.806 121.223 0.015 0.000 2.312 371 L HA 0.380 4.719 4.340 -0.001 0.000 0.287 371 L C -1.303 175.588 176.870 0.034 0.000 1.091 371 L CA -0.043 54.824 54.840 0.045 0.000 0.846 371 L CB 0.163 42.249 42.059 0.045 0.000 1.219 371 L HN 0.712 nan 8.230 nan 0.000 0.439 372 L N 4.914 126.171 121.223 0.056 0.000 2.358 372 L HA 0.708 5.047 4.340 -0.001 0.000 0.268 372 L C -0.620 176.302 176.870 0.087 0.000 1.032 372 L CA -1.099 53.767 54.840 0.044 0.000 0.805 372 L CB 1.834 43.915 42.059 0.036 0.000 1.253 372 L HN 0.165 nan 8.230 nan 0.000 0.452 373 V N 1.750 121.704 119.914 0.067 0.000 2.612 373 V HA 0.350 4.469 4.120 -0.001 0.000 0.301 373 V C -0.372 175.777 176.094 0.092 0.000 1.059 373 V CA -0.546 61.813 62.300 0.098 0.000 0.886 373 V CB 2.251 34.108 31.823 0.056 0.000 1.007 373 V HN 0.400 nan 8.190 nan 0.000 0.426 374 V N 3.608 123.581 119.914 0.099 0.000 2.483 374 V HA 0.401 4.520 4.120 -0.001 0.000 0.295 374 V C 0.141 176.284 176.094 0.081 0.000 1.035 374 V CA -0.758 61.594 62.300 0.087 0.000 0.896 374 V CB 2.033 33.903 31.823 0.077 0.000 0.986 374 V HN 0.924 nan 8.190 nan 0.000 0.447 375 N N 3.469 122.209 118.700 0.066 0.000 2.402 375 N HA 0.233 4.973 4.740 -0.001 0.000 0.252 375 N C -0.734 174.797 175.510 0.036 0.000 1.118 375 N CA -0.336 52.742 53.050 0.046 0.000 0.945 375 N CB 0.591 39.081 38.487 0.006 0.000 1.147 375 N HN 0.557 nan 8.380 nan 0.000 0.495 376 L N 3.901 125.153 121.223 0.049 0.000 2.312 376 L HA 0.236 4.575 4.340 -0.001 0.000 0.287 376 L C 1.262 178.160 176.870 0.048 0.000 1.091 376 L CA 0.245 55.113 54.840 0.047 0.000 0.846 376 L CB 0.146 42.233 42.059 0.047 0.000 1.219 376 L HN 0.702 nan 8.230 nan 0.000 0.439 377 S N 2.042 117.765 115.700 0.038 0.000 2.446 377 S HA 0.384 4.853 4.470 -0.001 0.000 0.225 377 S C 0.787 175.457 174.600 0.118 0.000 1.016 377 S CA 0.281 58.512 58.200 0.050 0.000 0.943 377 S CB -0.010 63.141 63.200 -0.082 0.000 0.786 377 S HN 0.697 nan 8.310 nan 0.000 0.508 378 G N 0.082 108.939 108.800 0.096 0.000 2.645 378 G HA2 0.632 4.592 3.960 -0.001 0.000 0.292 378 G HA3 0.632 4.592 3.960 -0.001 0.000 0.292 378 G C -1.456 173.489 174.900 0.075 0.000 1.415 378 G CA -1.268 43.888 45.100 0.094 0.000 0.785 378 G HN 0.268 nan 8.290 nan 0.000 0.483 379 R N -1.207 119.333 120.500 0.067 0.000 2.691 379 R HA 0.580 4.919 4.340 -0.001 0.000 0.259 379 R C 0.819 177.174 176.300 0.091 0.000 1.048 379 R CA -0.271 55.861 56.100 0.054 0.000 1.086 379 R CB 1.522 31.844 30.300 0.036 0.000 1.166 379 R HN 0.585 nan 8.270 nan 0.000 0.526 380 G N -0.263 108.595 108.800 0.097 0.000 3.393 380 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.255 380 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.255 380 G C 0.066 175.069 174.900 0.172 0.000 1.097 380 G CA -0.173 45.047 45.100 0.199 0.000 0.780 380 G HN 0.581 nan 8.290 nan 0.000 0.540 381 D N 1.680 122.144 120.400 0.106 0.000 2.104 381 D HA -0.140 4.499 4.640 -0.001 0.000 0.194 381 D C 2.442 178.835 176.300 0.156 0.000 0.994 381 D CA 1.481 55.541 54.000 0.101 0.000 0.830 381 D CB 0.089 40.932 40.800 0.073 0.000 0.959 381 D HN 0.512 nan 8.370 nan 0.000 0.452 382 K N 0.333 120.822 120.400 0.149 0.000 2.281 382 K HA -0.120 4.199 4.320 -0.001 0.000 0.203 382 K C 0.884 177.601 176.600 0.194 0.000 1.046 382 K CA 1.378 57.762 56.287 0.163 0.000 0.938 382 K CB 0.090 32.659 32.500 0.114 0.000 0.737 382 K HN 0.123 nan 8.250 nan 0.000 0.458 383 D N 1.339 121.852 120.400 0.187 0.000 2.327 383 D HA 0.023 4.663 4.640 -0.001 0.000 0.205 383 D C 1.993 178.393 176.300 0.166 0.000 0.989 383 D CA 0.738 54.833 54.000 0.159 0.000 0.873 383 D CB 0.034 40.915 40.800 0.135 0.000 0.955 383 D HN 0.440 nan 8.370 nan 0.000 0.515 384 I N -1.759 118.915 120.570 0.172 0.000 2.335 384 I HA -0.236 3.933 4.170 -0.001 0.000 0.251 384 I C 1.886 177.971 176.117 -0.054 0.000 1.129 384 I CA 1.263 62.592 61.300 0.048 0.000 1.402 384 I CB -0.691 37.213 38.000 -0.160 0.000 1.069 384 I HN -0.238 nan 8.210 nan 0.000 0.424 385 F N 1.955 121.933 119.950 0.047 0.000 2.206 385 F HA -0.080 4.447 4.527 -0.001 0.000 0.298 385 F C 2.726 178.565 175.800 0.064 0.000 1.090 385 F CA 1.751 59.769 58.000 0.029 0.000 1.323 385 F CB -1.006 37.999 39.000 0.008 0.000 1.028 385 F HN -0.014 nan 8.300 nan 0.000 0.492 386 T N -0.340 114.350 114.554 0.228 0.000 2.737 386 T HA -0.110 4.239 4.350 -0.001 0.000 0.265 386 T C 2.213 176.952 174.700 0.066 0.000 1.038 386 T CA 1.326 63.502 62.100 0.126 0.000 1.144 386 T CB -0.513 68.408 68.868 0.089 0.000 0.866 386 T HN -0.008 nan 8.240 nan 0.000 0.434 387 V N 1.250 121.167 119.914 0.004 0.000 2.720 387 V HA -0.135 3.984 4.120 -0.001 0.000 0.256 387 V C 2.126 178.241 176.094 0.034 0.000 1.082 387 V CA 1.382 63.631 62.300 -0.085 0.000 1.101 387 V CB -0.685 30.959 31.823 -0.297 0.000 0.693 387 V HN 0.602 nan 8.190 nan 0.000 0.479 388 H N -0.406 118.665 119.070 0.002 0.000 2.526 388 H HA 0.074 4.630 4.556 -0.001 0.000 0.274 388 H C 0.765 176.108 175.328 0.024 0.000 0.999 388 H CA 0.421 56.476 56.048 0.012 0.000 1.157 388 H CB 0.288 30.044 29.762 -0.010 0.000 1.407 388 H HN 0.423 nan 8.280 nan 0.000 0.568 389 D N 0.470 120.947 120.400 0.128 0.000 2.402 389 D HA 0.150 4.789 4.640 -0.001 0.000 0.216 389 D C 0.226 176.546 176.300 0.033 0.000 1.128 389 D CA 0.003 54.057 54.000 0.091 0.000 0.833 389 D CB 0.894 41.760 40.800 0.110 0.000 0.971 389 D HN 0.368 nan 8.370 nan 0.000 0.503 390 I N 2.374 122.944 120.570 0.001 0.000 2.395 390 I HA 0.209 4.378 4.170 -0.001 0.000 0.282 390 I C -0.581 175.505 176.117 -0.051 0.000 1.107 390 I CA -0.335 60.956 61.300 -0.016 0.000 1.210 390 I CB 0.056 38.044 38.000 -0.019 0.000 1.456 390 I HN -0.156 nan 8.210 nan 0.000 0.504 391 L N 0.000 121.196 121.223 -0.045 0.000 2.949 391 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 391 L CA 0.000 54.805 54.840 -0.058 0.000 0.813 391 L CB 0.000 41.992 42.059 -0.113 0.000 0.961 391 L HN 0.000 nan 8.230 nan 0.000 0.502