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 1efa_1_B DATA FIRST_RESID 2 DATA SEQUENCE KPVTLYDVAE YAGVSYQTVS RVVNQASHVS AKTREKVEAA MAELNYIPNR DATA SEQUENCE VAQQLAGKQS LLIGVATSSL ALHAPSQIVA AIKSRADQLG ASVVVSMVER DATA SEQUENCE SGVEACKTAV HNLLAQRVSG LIINYPLDDQ DAIAVEAACT NVPALFLDVS DATA SEQUENCE DQTPINSIIF SHEDGTRLGV EHLVALGHQQ IALLAGPLSS VSARLRLAGW DATA SEQUENCE HKYLTRNQIQ PIAEREGDWS AMSGFQQTMQ MLNEGIVPTA MLVANDQMAL DATA SEQUENCE GAMRAITESG LRVGADISVV GYDDTEDSSC YIPPLTTIKQ DFRLLGQTSV DATA SEQUENCE DRLLQLSQGQ AVKGNQLLPV SLVKRKTTLA 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.616 176.600 0.027 0.000 0.988 2 K CA 0.000 56.300 56.287 0.022 0.000 0.838 2 K CB 0.000 nan 32.500 nan 0.000 1.064 3 P HA 0.115 nan 4.420 nan 0.000 0.269 3 P C 0.326 177.661 177.300 0.058 0.000 1.205 3 P CA -0.589 62.529 63.100 0.030 0.000 0.780 3 P CB 0.734 32.443 31.700 0.015 0.000 0.858 4 V N 2.286 122.248 119.914 0.081 0.000 2.557 4 V HA -0.001 4.119 4.120 -0.000 0.000 0.301 4 V C 0.191 176.386 176.094 0.170 0.000 1.026 4 V CA 0.716 63.084 62.300 0.114 0.000 1.137 4 V CB -0.222 31.683 31.823 0.137 0.000 0.917 4 V HN 0.691 nan 8.190 nan 0.000 0.484 5 T N 7.157 121.764 114.554 0.088 0.000 2.862 5 T HA 0.280 4.630 4.350 -0.000 0.000 0.276 5 T C 0.816 175.458 174.700 -0.096 0.000 0.974 5 T CA -0.172 61.950 62.100 0.037 0.000 0.966 5 T CB 1.385 70.262 68.868 0.015 0.000 1.072 5 T HN 0.683 nan 8.240 nan 0.000 0.538 6 L N 0.130 121.242 121.223 -0.186 0.000 2.291 6 L HA 0.101 4.441 4.340 -0.000 0.000 0.214 6 L C 1.833 178.663 176.870 -0.066 0.000 1.120 6 L CA 1.420 56.094 54.840 -0.276 0.000 0.799 6 L CB -0.691 41.249 42.059 -0.198 0.000 0.925 6 L HN 0.730 nan 8.230 nan 0.000 0.446 7 Y N -0.870 119.424 120.300 -0.010 0.000 2.220 7 Y HA -0.209 4.341 4.550 -0.000 0.000 0.291 7 Y C 2.212 178.121 175.900 0.014 0.000 1.129 7 Y CA 0.383 58.506 58.100 0.038 0.000 1.161 7 Y CB -0.078 38.412 38.460 0.050 0.000 0.997 7 Y HN 0.221 nan 8.280 nan 0.000 0.522 8 D N -0.141 120.353 120.400 0.157 0.000 2.149 8 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 8 D C 2.081 178.425 176.300 0.073 0.000 0.990 8 D CA 1.174 55.235 54.000 0.101 0.000 0.839 8 D CB -0.403 40.433 40.800 0.060 0.000 0.948 8 D HN 0.155 nan 8.370 nan 0.000 0.460 9 V N 0.902 120.800 119.914 -0.026 0.000 2.719 9 V HA -0.069 4.051 4.120 -0.000 0.000 0.252 9 V C 2.434 178.552 176.094 0.040 0.000 1.065 9 V CA 1.138 63.411 62.300 -0.044 0.000 1.086 9 V CB -0.619 31.068 31.823 -0.226 0.000 0.700 9 V HN 0.155 nan 8.190 nan 0.000 0.467 10 A N 1.558 124.416 122.820 0.062 0.000 1.883 10 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 10 A C 2.241 179.861 177.584 0.059 0.000 1.186 10 A CA 2.132 54.212 52.037 0.072 0.000 0.624 10 A CB -0.394 18.683 19.000 0.128 0.000 0.822 10 A HN 0.765 nan 8.150 nan 0.000 0.444 11 E N -2.719 117.526 120.200 0.076 0.000 2.250 11 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 11 E C 1.427 178.060 176.600 0.056 0.000 0.986 11 E CA 0.659 57.087 56.400 0.046 0.000 0.849 11 E CB -0.370 29.349 29.700 0.032 0.000 0.797 11 E HN 0.615 nan 8.360 nan 0.000 0.482 12 Y N 0.955 121.252 120.300 -0.005 0.000 2.488 12 Y HA 0.260 4.810 4.550 -0.000 0.000 0.319 12 Y C 1.178 177.073 175.900 -0.009 0.000 1.212 12 Y CA 0.279 58.376 58.100 -0.006 0.000 1.273 12 Y CB 0.251 38.708 38.460 -0.004 0.000 1.074 12 Y HN 0.234 nan 8.280 nan 0.000 0.503 13 A N -2.083 120.810 122.820 0.122 0.000 2.710 13 A HA 0.444 4.764 4.320 -0.000 0.000 0.212 13 A C 1.524 179.124 177.584 0.026 0.000 1.358 13 A CA 0.379 52.463 52.037 0.078 0.000 1.048 13 A CB -0.447 18.597 19.000 0.073 0.000 1.345 13 A HN 0.532 nan 8.150 nan 0.000 0.583 14 G N -0.196 108.611 108.800 0.011 0.000 2.153 14 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.252 14 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.252 14 G C 0.540 175.432 174.900 -0.013 0.000 0.994 14 G CA 1.006 46.101 45.100 -0.009 0.000 0.698 14 G HN 1.891 nan 8.290 nan 0.000 0.521 15 V N -2.961 116.949 119.914 -0.007 0.000 3.240 15 V HA 0.998 5.118 4.120 -0.000 0.000 0.306 15 V C 0.710 176.780 176.094 -0.040 0.000 1.227 15 V CA 0.172 62.458 62.300 -0.024 0.000 1.047 15 V CB 1.319 33.133 31.823 -0.015 0.000 1.203 15 V HN 1.301 nan 8.190 nan 0.000 0.471 16 S N -0.657 114.993 115.700 -0.082 0.000 2.758 16 S HA 0.463 4.933 4.470 -0.000 0.000 0.292 16 S C 0.722 175.272 174.600 -0.083 0.000 1.131 16 S CA 0.138 58.241 58.200 -0.162 0.000 0.997 16 S CB 0.868 63.861 63.200 -0.344 0.000 1.111 16 S HN 1.247 nan 8.310 nan 0.000 0.552 17 Y N -1.006 119.365 120.300 0.117 0.000 2.293 17 Y HA 0.060 4.610 4.550 -0.000 0.000 0.291 17 Y C 2.457 178.393 175.900 0.060 0.000 1.137 17 Y CA 1.364 59.544 58.100 0.134 0.000 1.202 17 Y CB -1.161 37.475 38.460 0.294 0.000 0.990 17 Y HN 0.649 nan 8.280 nan 0.000 0.537 18 Q N 1.095 120.937 119.800 0.070 0.000 2.083 18 Q HA -0.082 4.258 4.340 -0.000 0.000 0.198 18 Q C 2.030 178.063 176.000 0.055 0.000 0.969 18 Q CA 2.510 58.393 55.803 0.133 0.000 0.838 18 Q CB -0.625 28.124 28.738 0.019 0.000 0.900 18 Q HN 0.519 nan 8.270 nan 0.000 0.436 19 T N -0.123 114.427 114.554 -0.007 0.000 2.684 19 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 19 T C 1.763 176.478 174.700 0.025 0.000 1.036 19 T CA 1.699 63.802 62.100 0.004 0.000 1.148 19 T CB -0.465 68.392 68.868 -0.017 0.000 0.863 19 T HN 0.130 nan 8.240 nan 0.000 0.436 20 V N 1.200 121.130 119.914 0.027 0.000 2.343 20 V HA -0.177 3.943 4.120 -0.000 0.000 0.247 20 V C 2.700 178.820 176.094 0.043 0.000 1.051 20 V CA 1.936 64.246 62.300 0.017 0.000 1.036 20 V CB -0.970 30.838 31.823 -0.024 0.000 0.654 20 V HN 0.497 nan 8.190 nan 0.000 0.451 21 S N -0.338 115.406 115.700 0.073 0.000 2.365 21 S HA -0.258 4.212 4.470 -0.000 0.000 0.225 21 S C 2.200 176.841 174.600 0.068 0.000 1.039 21 S CA 1.867 60.117 58.200 0.084 0.000 1.033 21 S CB -0.245 63.022 63.200 0.112 0.000 0.887 21 S HN 0.567 nan 8.310 nan 0.000 0.447 22 R N 0.117 120.654 120.500 0.061 0.000 2.094 22 R HA -0.096 4.244 4.340 -0.000 0.000 0.239 22 R C 2.298 178.624 176.300 0.044 0.000 1.137 22 R CA 1.870 58.000 56.100 0.051 0.000 0.943 22 R CB -1.028 29.302 30.300 0.049 0.000 0.850 22 R HN 0.374 nan 8.270 nan 0.000 0.433 23 V N 0.876 120.816 119.914 0.042 0.000 2.332 23 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 23 V C 2.463 178.586 176.094 0.049 0.000 1.055 23 V CA 1.776 64.099 62.300 0.039 0.000 1.038 23 V CB -0.514 31.330 31.823 0.035 0.000 0.651 23 V HN 0.143 nan 8.190 nan 0.000 0.450 24 V N 0.560 120.515 119.914 0.067 0.000 2.343 24 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 24 V C 1.752 177.880 176.094 0.057 0.000 1.051 24 V CA 2.227 64.579 62.300 0.086 0.000 1.036 24 V CB -0.919 30.986 31.823 0.136 0.000 0.654 24 V HN 0.586 nan 8.190 nan 0.000 0.451 25 N N -0.400 118.328 118.700 0.048 0.000 2.370 25 N HA 0.127 4.867 4.740 -0.000 0.000 0.198 25 N C 0.627 176.150 175.510 0.023 0.000 1.156 25 N CA -0.011 53.059 53.050 0.033 0.000 0.839 25 N CB 0.018 38.525 38.487 0.033 0.000 0.989 25 N HN 0.410 nan 8.380 nan 0.000 0.468 26 Q N -0.972 118.842 119.800 0.023 0.000 2.461 26 Q HA -0.231 4.109 4.340 -0.000 0.000 0.273 26 Q C -0.258 175.746 176.000 0.006 0.000 1.163 26 Q CA 0.554 56.365 55.803 0.012 0.000 0.929 26 Q CB -1.635 27.106 28.738 0.006 0.000 1.334 26 Q HN 0.517 nan 8.270 nan 0.000 0.499 27 A N -0.449 122.379 122.820 0.015 0.000 2.482 27 A HA 0.417 4.737 4.320 -0.000 0.000 0.249 27 A C 0.310 177.887 177.584 -0.011 0.000 1.114 27 A CA 0.619 52.664 52.037 0.013 0.000 0.797 27 A CB 0.414 19.434 19.000 0.035 0.000 1.067 27 A HN 0.445 nan 8.150 nan 0.000 0.514 28 S N 0.569 116.253 115.700 -0.027 0.000 2.451 28 S HA 0.607 5.077 4.470 -0.000 0.000 0.301 28 S C -0.806 173.744 174.600 -0.082 0.000 1.116 28 S CA -0.295 57.822 58.200 -0.138 0.000 1.093 28 S CB 0.512 63.586 63.200 -0.211 0.000 1.017 28 S HN 0.728 nan 8.310 nan 0.000 0.482 29 H N -0.276 118.798 119.070 0.008 0.000 3.316 29 H HA -0.088 4.468 4.556 -0.000 0.000 0.365 29 H C -1.022 174.309 175.328 0.005 0.000 1.354 29 H CA -0.060 55.991 56.048 0.006 0.000 1.332 29 H CB -2.095 27.670 29.762 0.005 0.000 1.481 29 H HN 0.374 nan 8.280 nan 0.000 0.463 30 V N -0.202 119.767 119.914 0.090 0.000 2.975 30 V HA 0.630 4.750 4.120 -0.000 0.000 0.318 30 V C 1.580 177.704 176.094 0.049 0.000 1.077 30 V CA 0.068 62.402 62.300 0.057 0.000 1.000 30 V CB 1.896 33.739 31.823 0.033 0.000 1.066 30 V HN 0.718 nan 8.190 nan 0.000 0.452 31 S N 1.041 116.761 115.700 0.034 0.000 3.009 31 S HA 0.422 4.892 4.470 -0.000 0.000 0.243 31 S C 1.423 176.036 174.600 0.021 0.000 1.012 31 S CA 0.985 59.200 58.200 0.025 0.000 1.113 31 S CB -0.893 nan 63.200 nan 0.000 0.827 31 S HN 1.747 nan 8.310 nan 0.000 0.495 32 A N 1.841 124.675 122.820 0.023 0.000 3.941 32 A HA -0.416 3.904 4.320 -0.000 0.000 0.355 32 A C 1.881 179.474 177.584 0.015 0.000 1.675 32 A CA 2.666 54.714 52.037 0.018 0.000 0.874 32 A CB -1.719 17.291 19.000 0.016 0.000 1.486 32 A HN 0.954 nan 8.150 nan 0.000 0.583 33 K N -0.791 119.617 120.400 0.013 0.000 2.283 33 K HA -0.041 4.279 4.320 -0.000 0.000 0.202 33 K C 1.767 178.375 176.600 0.014 0.000 1.048 33 K CA 1.903 58.198 56.287 0.012 0.000 0.948 33 K CB -0.682 31.824 32.500 0.010 0.000 0.742 33 K HN 0.641 nan 8.250 nan 0.000 0.458 34 T N 2.500 117.062 114.554 0.014 0.000 2.684 34 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 34 T C 1.898 176.608 174.700 0.017 0.000 1.036 34 T CA 2.120 64.228 62.100 0.014 0.000 1.148 34 T CB -0.228 68.648 68.868 0.013 0.000 0.863 34 T HN 0.565 nan 8.240 nan 0.000 0.436 35 R N 1.515 122.026 120.500 0.018 0.000 2.120 35 R HA 0.033 4.373 4.340 -0.000 0.000 0.234 35 R C 2.403 178.716 176.300 0.021 0.000 1.123 35 R CA 1.692 57.804 56.100 0.020 0.000 0.975 35 R CB -0.891 29.421 30.300 0.020 0.000 0.866 35 R HN 0.457 nan 8.270 nan 0.000 0.446 36 E N 1.569 121.781 120.200 0.019 0.000 2.085 36 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 36 E C 2.292 178.906 176.600 0.024 0.000 0.994 36 E CA 2.122 58.533 56.400 0.019 0.000 0.801 36 E CB -0.695 nan 29.700 nan 0.000 0.743 36 E HN 0.737 nan 8.360 nan 0.000 0.453 37 K N 0.328 120.742 120.400 0.024 0.000 2.031 37 K HA 0.173 4.493 4.320 -0.000 0.000 0.205 37 K C 2.605 179.228 176.600 0.038 0.000 1.049 37 K CA 1.188 57.494 56.287 0.031 0.000 0.939 37 K CB -1.091 nan 32.500 nan 0.000 0.717 37 K HN 0.323 nan 8.250 nan 0.000 0.438 38 V N 2.112 122.044 119.914 0.030 0.000 2.287 38 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 38 V C 2.497 178.606 176.094 0.026 0.000 1.053 38 V CA 2.446 64.762 62.300 0.027 0.000 1.027 38 V CB -0.613 31.221 31.823 0.018 0.000 0.646 38 V HN 0.681 nan 8.190 nan 0.000 0.447 39 E N 0.261 120.479 120.200 0.029 0.000 2.085 39 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 39 E C 2.299 178.917 176.600 0.031 0.000 0.994 39 E CA 1.406 57.826 56.400 0.033 0.000 0.801 39 E CB -0.380 29.338 29.700 0.031 0.000 0.743 39 E HN 0.622 nan 8.360 nan 0.000 0.453 40 A N 1.443 124.283 122.820 0.033 0.000 1.933 40 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 40 A C 2.393 179.997 177.584 0.035 0.000 1.175 40 A CA 1.614 53.672 52.037 0.035 0.000 0.628 40 A CB -0.586 18.441 19.000 0.043 0.000 0.814 40 A HN 0.297 nan 8.150 nan 0.000 0.444 41 A N 0.621 123.469 122.820 0.047 0.000 1.902 41 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 41 A C 2.295 179.834 177.584 -0.075 0.000 1.181 41 A CA 2.026 54.088 52.037 0.043 0.000 0.623 41 A CB -0.686 18.375 19.000 0.102 0.000 0.818 41 A HN 0.768 nan 8.150 nan 0.000 0.443 42 M N -1.639 117.941 119.600 -0.034 0.000 2.419 42 M HA 0.245 4.725 4.480 -0.000 0.000 0.264 42 M C 2.095 178.409 176.300 0.024 0.000 1.082 42 M CA 1.262 56.556 55.300 -0.011 0.000 1.119 42 M CB -0.425 32.211 32.600 0.060 0.000 1.398 42 M HN 0.209 nan 8.290 nan 0.000 0.453 43 A N 1.551 124.378 122.820 0.011 0.000 1.873 43 A HA -0.057 4.263 4.320 -0.000 0.000 0.215 43 A C 2.255 179.827 177.584 -0.021 0.000 1.186 43 A CA 2.274 54.316 52.037 0.008 0.000 0.616 43 A CB -1.291 17.717 19.000 0.013 0.000 0.823 43 A HN 0.635 nan 8.150 nan 0.000 0.442 44 E N -0.348 119.820 120.200 -0.054 0.000 2.274 44 E HA 0.137 4.487 4.350 -0.000 0.000 0.194 44 E C 1.635 178.147 176.600 -0.147 0.000 0.996 44 E CA 1.132 57.483 56.400 -0.083 0.000 0.840 44 E CB -0.653 nan 29.700 nan 0.000 0.772 44 E HN 0.621 nan 8.360 nan 0.000 0.491 45 L N -0.326 120.788 121.223 -0.182 0.000 2.607 45 L HA 0.181 4.521 4.340 -0.000 0.000 0.228 45 L C 0.649 177.492 176.870 -0.044 0.000 1.123 45 L CA 0.122 54.858 54.840 -0.175 0.000 0.890 45 L CB -0.082 41.827 42.059 -0.251 0.000 1.103 45 L HN 0.365 nan 8.230 nan 0.000 0.468 46 N N 0.687 119.378 118.700 -0.015 0.000 2.642 46 N HA -0.318 4.422 4.740 -0.000 0.000 0.269 46 N C -0.589 174.952 175.510 0.052 0.000 1.073 46 N CA 0.310 53.365 53.050 0.009 0.000 0.748 46 N CB -1.190 37.291 38.487 -0.010 0.000 0.894 46 N HN 0.327 nan 8.380 nan 0.000 0.548 47 Y N 2.179 122.446 120.300 -0.055 0.000 2.327 47 Y HA 0.592 5.142 4.550 -0.000 0.000 0.336 47 Y C 0.086 175.965 175.900 -0.035 0.000 1.035 47 Y CA -0.878 57.194 58.100 -0.046 0.000 1.165 47 Y CB 0.672 39.105 38.460 -0.045 0.000 1.181 47 Y HN 0.271 nan 8.280 nan 0.000 0.494 48 I N 9.316 129.483 120.570 -0.671 0.000 2.448 48 I HA 0.291 4.461 4.170 -0.000 0.000 0.281 48 I C -2.361 173.283 176.117 -0.788 0.000 1.027 48 I CA -2.136 58.797 61.300 -0.611 0.000 1.111 48 I CB 1.502 39.338 38.000 -0.274 0.000 1.236 48 I HN 0.548 nan 8.210 nan 0.000 0.452 49 P HA -0.093 nan 4.420 nan 0.000 0.258 49 P C -0.165 177.001 177.300 -0.223 0.000 1.172 49 P CA 0.107 62.923 63.100 -0.473 0.000 0.762 49 P CB 0.240 31.798 31.700 -0.236 0.000 0.764 50 N N 3.873 122.500 118.700 -0.122 0.000 2.410 50 N HA -0.022 4.718 4.740 -0.000 0.000 0.281 50 N C 1.099 176.571 175.510 -0.063 0.000 1.241 50 N CA 0.234 53.236 53.050 -0.079 0.000 0.998 50 N CB 0.050 38.510 38.487 -0.046 0.000 1.376 50 N HN 0.248 nan 8.380 nan 0.000 0.490 51 R N 1.718 122.177 120.500 -0.068 0.000 2.139 51 R HA -0.136 4.204 4.340 -0.000 0.000 0.243 51 R C 1.710 177.985 176.300 -0.041 0.000 1.145 51 R CA 1.302 57.371 56.100 -0.052 0.000 0.976 51 R CB -0.023 30.246 30.300 -0.052 0.000 0.866 51 R HN 0.373 nan 8.270 nan 0.000 0.449 52 V N 0.662 120.551 119.914 -0.041 0.000 2.332 52 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 52 V C 2.425 178.499 176.094 -0.033 0.000 1.055 52 V CA 2.089 64.368 62.300 -0.035 0.000 1.038 52 V CB -0.769 31.033 31.823 -0.034 0.000 0.651 52 V HN 0.434 nan 8.190 nan 0.000 0.450 53 A N -1.010 121.788 122.820 -0.037 0.000 1.929 53 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 53 A C 2.204 179.768 177.584 -0.035 0.000 1.176 53 A CA 1.510 53.523 52.037 -0.039 0.000 0.628 53 A CB -0.412 18.559 19.000 -0.048 0.000 0.816 53 A HN 0.612 nan 8.150 nan 0.000 0.444 54 Q N -0.829 118.953 119.800 -0.031 0.000 2.084 54 Q HA -0.267 4.073 4.340 -0.000 0.000 0.202 54 Q C 2.337 178.325 176.000 -0.020 0.000 0.978 54 Q CA 1.818 57.607 55.803 -0.022 0.000 0.844 54 Q CB -0.199 28.527 28.738 -0.020 0.000 0.898 54 Q HN 0.870 nan 8.270 nan 0.000 0.426 55 Q N 0.577 120.363 119.800 -0.022 0.000 2.020 55 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 55 Q C 2.121 178.110 176.000 -0.017 0.000 0.982 55 Q CA 1.152 56.944 55.803 -0.019 0.000 0.838 55 Q CB -0.124 28.602 28.738 -0.022 0.000 0.899 55 Q HN 0.301 nan 8.270 nan 0.000 0.423 56 L N 0.766 121.976 121.223 -0.020 0.000 2.042 56 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 56 L C 2.237 179.097 176.870 -0.017 0.000 1.076 56 L CA 2.221 57.050 54.840 -0.019 0.000 0.749 56 L CB -0.842 41.204 42.059 -0.022 0.000 0.893 56 L HN 0.326 nan 8.230 nan 0.000 0.432 57 A N -1.299 121.508 122.820 -0.021 0.000 2.178 57 A HA 0.187 4.507 4.320 -0.000 0.000 0.218 57 A C 1.845 179.423 177.584 -0.010 0.000 1.157 57 A CA 1.260 53.286 52.037 -0.019 0.000 0.689 57 A CB -0.917 18.068 19.000 -0.025 0.000 0.787 57 A HN 0.905 nan 8.150 nan 0.000 0.465 58 G N -1.361 107.434 108.800 -0.009 0.000 2.192 58 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.193 58 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.193 58 G C 0.226 175.125 174.900 -0.002 0.000 0.999 58 G CA 0.237 45.335 45.100 -0.004 0.000 0.659 58 G HN 0.711 nan 8.290 nan 0.000 0.503 59 K N 0.930 121.328 120.400 -0.004 0.000 2.402 59 K HA 0.234 4.554 4.320 -0.000 0.000 0.279 59 K C 0.538 177.136 176.600 -0.004 0.000 1.082 59 K CA 0.011 56.296 56.287 -0.002 0.000 1.080 59 K CB 0.250 32.748 32.500 -0.005 0.000 0.899 59 K HN 0.176 nan 8.250 nan 0.000 0.469 60 Q N 2.820 122.619 119.800 -0.002 0.000 2.359 60 Q HA 0.073 4.413 4.340 -0.000 0.000 0.249 60 Q C -1.319 174.678 176.000 -0.006 0.000 1.181 60 Q CA 0.480 56.281 55.803 -0.003 0.000 0.897 60 Q CB 0.468 29.205 28.738 -0.001 0.000 1.424 60 Q HN 0.517 nan 8.270 nan 0.000 0.478 61 S N 3.764 119.459 115.700 -0.009 0.000 2.500 61 S HA 0.466 4.936 4.470 -0.000 0.000 0.301 61 S C -0.663 173.929 174.600 -0.013 0.000 1.092 61 S CA -0.938 57.255 58.200 -0.011 0.000 1.030 61 S CB 0.775 63.966 63.200 -0.015 0.000 1.031 61 S HN 0.673 nan 8.310 nan 0.000 0.483 62 L N 2.415 123.630 121.223 -0.013 0.000 2.385 62 L HA 0.510 4.850 4.340 -0.000 0.000 0.285 62 L C -0.632 176.228 176.870 -0.018 0.000 1.125 62 L CA -0.284 54.547 54.840 -0.014 0.000 0.890 62 L CB -0.223 41.828 42.059 -0.013 0.000 1.251 62 L HN 0.460 nan 8.230 nan 0.000 0.445 63 L N 6.118 127.330 121.223 -0.019 0.000 2.277 63 L HA 0.512 4.852 4.340 -0.000 0.000 0.284 63 L C -0.344 176.511 176.870 -0.025 0.000 1.028 63 L CA -0.483 54.343 54.840 -0.022 0.000 0.835 63 L CB 1.517 43.563 42.059 -0.023 0.000 1.215 63 L HN 0.684 nan 8.230 nan 0.000 0.425 64 I N 4.506 125.060 120.570 -0.028 0.000 2.371 64 I HA 0.273 4.443 4.170 -0.000 0.000 0.290 64 I C 0.980 177.074 176.117 -0.038 0.000 1.028 64 I CA -0.184 61.097 61.300 -0.033 0.000 1.345 64 I CB 1.473 39.453 38.000 -0.033 0.000 1.407 64 I HN 0.602 nan 8.210 nan 0.000 0.501 65 G N 5.293 114.066 108.800 -0.044 0.000 2.389 65 G HA2 0.607 4.567 3.960 -0.000 0.000 0.317 65 G HA3 0.607 4.567 3.960 -0.000 0.000 0.317 65 G C -0.956 173.908 174.900 -0.060 0.000 1.137 65 G CA -0.321 44.750 45.100 -0.048 0.000 0.870 65 G HN 0.376 nan 8.290 nan 0.000 0.496 66 V N 0.890 120.770 119.914 -0.057 0.000 2.524 66 V HA 0.630 4.750 4.120 -0.000 0.000 0.297 66 V C 0.118 176.178 176.094 -0.056 0.000 1.035 66 V CA -0.879 61.385 62.300 -0.061 0.000 0.867 66 V CB 1.365 33.159 31.823 -0.049 0.000 1.004 66 V HN 1.131 nan 8.190 nan 0.000 0.426 67 A N 3.290 126.069 122.820 -0.067 0.000 2.276 67 A HA 0.866 5.186 4.320 -0.000 0.000 0.316 67 A C -0.038 177.543 177.584 -0.006 0.000 1.229 67 A CA -0.297 51.706 52.037 -0.057 0.000 0.851 67 A CB 1.339 20.282 19.000 -0.094 0.000 1.165 67 A HN 0.803 nan 8.150 nan 0.000 0.513 68 T N 1.040 115.612 114.554 0.030 0.000 2.864 68 T HA 0.587 4.937 4.350 -0.000 0.000 0.299 68 T C 0.153 174.950 174.700 0.163 0.000 1.166 68 T CA -0.301 61.850 62.100 0.084 0.000 1.007 68 T CB 1.176 70.056 68.868 0.020 0.000 1.219 68 T HN 0.638 nan 8.240 nan 0.000 0.506 69 S N 1.406 117.207 115.700 0.169 0.000 2.608 69 S HA 0.371 4.841 4.470 -0.000 0.000 0.261 69 S C 0.306 174.949 174.600 0.072 0.000 1.314 69 S CA -0.479 57.816 58.200 0.157 0.000 0.992 69 S CB 0.950 64.170 63.200 0.033 0.000 0.935 69 S HN 0.852 nan 8.310 nan 0.000 0.564 70 S N 0.273 116.012 115.700 0.066 0.000 2.642 70 S HA -0.033 4.437 4.470 -0.000 0.000 0.308 70 S C 1.020 175.616 174.600 -0.005 0.000 1.255 70 S CA -0.301 57.919 58.200 0.032 0.000 1.057 70 S CB -0.417 62.805 63.200 0.037 0.000 0.785 70 S HN 0.547 nan 8.310 nan 0.000 0.500 71 L N 4.440 125.654 121.223 -0.015 0.000 2.622 71 L HA 0.020 4.360 4.340 -0.000 0.000 0.233 71 L C 2.390 179.236 176.870 -0.041 0.000 1.156 71 L CA 0.735 55.550 54.840 -0.042 0.000 0.866 71 L CB -0.631 41.405 42.059 -0.039 0.000 0.980 71 L HN 0.839 nan 8.230 nan 0.000 0.448 72 A N -0.108 122.701 122.820 -0.018 0.000 2.209 72 A HA 0.139 4.459 4.320 -0.000 0.000 0.212 72 A C 0.971 178.549 177.584 -0.009 0.000 1.158 72 A CA 0.340 52.373 52.037 -0.007 0.000 0.742 72 A CB -0.253 18.753 19.000 0.010 0.000 0.790 72 A HN 0.291 nan 8.150 nan 0.000 0.472 73 L N -1.649 119.553 121.223 -0.036 0.000 2.325 73 L HA 0.327 4.667 4.340 -0.000 0.000 0.279 73 L C 1.474 178.283 176.870 -0.101 0.000 1.054 73 L CA -0.736 54.071 54.840 -0.055 0.000 0.804 73 L CB 0.849 42.855 42.059 -0.088 0.000 1.200 73 L HN 0.447 nan 8.230 nan 0.000 0.436 74 H N 2.721 121.686 119.070 -0.176 0.000 2.280 74 H HA -0.256 4.300 4.556 -0.000 0.000 0.294 74 H C 1.865 176.966 175.328 -0.380 0.000 1.064 74 H CA 2.511 58.426 56.048 -0.222 0.000 1.208 74 H CB 0.175 29.829 29.762 -0.181 0.000 1.365 74 H HN 0.783 nan 8.280 nan 0.000 0.511 75 A N 0.475 122.957 122.820 -0.563 0.000 1.892 75 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 75 A C -0.029 177.176 177.584 -0.632 0.000 1.188 75 A CA 2.099 53.579 52.037 -0.928 0.000 0.631 75 A CB -1.622 17.023 19.000 -0.592 0.000 0.822 75 A HN 0.509 nan 8.150 nan 0.000 0.447 76 P HA -0.176 nan 4.420 nan 0.000 0.215 76 P C 2.044 179.209 177.300 -0.224 0.000 1.157 76 P CA 2.182 65.150 63.100 -0.221 0.000 0.868 76 P CB -0.249 31.368 31.700 -0.140 0.000 0.788 77 S N -0.862 114.685 115.700 -0.255 0.000 2.368 77 S HA -0.219 4.251 4.470 -0.000 0.000 0.225 77 S C 2.023 176.473 174.600 -0.251 0.000 1.030 77 S CA 0.988 59.061 58.200 -0.212 0.000 0.999 77 S CB -1.323 61.763 63.200 -0.190 0.000 0.844 77 S HN 0.058 nan 8.310 nan 0.000 0.459 78 Q N 1.108 120.656 119.800 -0.420 0.000 2.124 78 Q HA 0.086 4.426 4.340 -0.000 0.000 0.202 78 Q C 2.342 178.231 176.000 -0.185 0.000 0.977 78 Q CA 1.286 56.873 55.803 -0.359 0.000 0.850 78 Q CB -0.589 27.772 28.738 -0.628 0.000 0.901 78 Q HN 0.660 nan 8.270 nan 0.000 0.429 79 I N -0.270 120.176 120.570 -0.206 0.000 2.233 79 I HA -0.210 3.960 4.170 -0.000 0.000 0.243 79 I C 2.329 178.416 176.117 -0.049 0.000 1.093 79 I CA 0.594 61.857 61.300 -0.062 0.000 1.380 79 I CB -0.276 37.697 38.000 -0.045 0.000 1.067 79 I HN -0.051 nan 8.210 nan 0.000 0.413 80 V N 1.049 120.919 119.914 -0.075 0.000 2.332 80 V HA -0.335 3.785 4.120 -0.000 0.000 0.248 80 V C 2.697 178.764 176.094 -0.045 0.000 1.055 80 V CA 2.060 64.327 62.300 -0.055 0.000 1.038 80 V CB -0.923 30.864 31.823 -0.059 0.000 0.651 80 V HN 0.507 nan 8.190 nan 0.000 0.450 81 A N -0.075 122.712 122.820 -0.056 0.000 1.883 81 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 81 A C 2.400 179.972 177.584 -0.020 0.000 1.186 81 A CA 2.261 54.274 52.037 -0.040 0.000 0.624 81 A CB -0.858 18.112 19.000 -0.050 0.000 0.822 81 A HN 0.607 nan 8.150 nan 0.000 0.444 82 A N -0.588 122.227 122.820 -0.008 0.000 2.015 82 A HA 0.028 4.348 4.320 -0.000 0.000 0.219 82 A C 2.090 179.675 177.584 0.003 0.000 1.163 82 A CA 1.297 53.342 52.037 0.012 0.000 0.646 82 A CB -0.518 18.508 19.000 0.044 0.000 0.806 82 A HN 0.518 nan 8.150 nan 0.000 0.448 83 I N -0.488 120.078 120.570 -0.007 0.000 2.133 83 I HA -0.248 3.922 4.170 -0.000 0.000 0.238 83 I C 2.428 178.536 176.117 -0.016 0.000 1.074 83 I CA 1.485 62.777 61.300 -0.013 0.000 1.342 83 I CB -0.324 37.663 38.000 -0.021 0.000 1.053 83 I HN 0.272 nan 8.210 nan 0.000 0.404 84 K N 0.309 120.696 120.400 -0.020 0.000 2.063 84 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 84 K C 2.319 178.910 176.600 -0.016 0.000 1.048 84 K CA 1.819 58.093 56.287 -0.021 0.000 0.928 84 K CB -0.352 32.134 32.500 -0.024 0.000 0.713 84 K HN 0.225 nan 8.250 nan 0.000 0.442 85 S N 1.283 116.975 115.700 -0.013 0.000 2.351 85 S HA -0.217 4.253 4.470 -0.000 0.000 0.220 85 S C 2.121 176.716 174.600 -0.007 0.000 1.035 85 S CA 1.736 59.931 58.200 -0.009 0.000 1.031 85 S CB -0.165 63.033 63.200 -0.004 0.000 0.928 85 S HN 0.226 nan 8.310 nan 0.000 0.433 86 R N 1.558 122.055 120.500 -0.005 0.000 2.120 86 R HA 0.182 4.521 4.340 -0.000 0.000 0.234 86 R C 2.118 178.413 176.300 -0.009 0.000 1.123 86 R CA 1.859 57.956 56.100 -0.005 0.000 0.975 86 R CB -1.262 29.036 30.300 -0.003 0.000 0.866 86 R HN 0.416 nan 8.270 nan 0.000 0.446 87 A N 0.608 123.421 122.820 -0.012 0.000 1.898 87 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 87 A C 1.716 179.291 177.584 -0.015 0.000 1.181 87 A CA 1.667 53.695 52.037 -0.015 0.000 0.620 87 A CB -0.546 18.443 19.000 -0.018 0.000 0.819 87 A HN 0.417 nan 8.150 nan 0.000 0.442 88 D N -0.732 119.659 120.400 -0.015 0.000 2.117 88 D HA -0.189 4.451 4.640 -0.000 0.000 0.197 88 D C 1.992 178.285 176.300 -0.012 0.000 0.987 88 D CA 1.592 55.584 54.000 -0.015 0.000 0.829 88 D CB -0.379 40.412 40.800 -0.015 0.000 0.961 88 D HN 0.703 nan 8.370 nan 0.000 0.460 89 Q N -0.043 119.751 119.800 -0.010 0.000 2.364 89 Q HA -0.045 4.295 4.340 -0.000 0.000 0.207 89 Q C 1.546 177.541 176.000 -0.009 0.000 0.970 89 Q CA 0.576 56.374 55.803 -0.008 0.000 0.888 89 Q CB 0.121 28.855 28.738 -0.006 0.000 0.951 89 Q HN 0.288 nan 8.270 nan 0.000 0.469 90 L N -1.102 120.115 121.223 -0.010 0.000 2.728 90 L HA 0.316 4.655 4.340 -0.000 0.000 0.238 90 L C 0.912 177.776 176.870 -0.011 0.000 1.143 90 L CA 0.260 55.095 54.840 -0.009 0.000 0.937 90 L CB 0.537 42.590 42.059 -0.010 0.000 1.225 90 L HN 0.373 nan 8.230 nan 0.000 0.507 91 G N 1.019 109.811 108.800 -0.012 0.000 2.198 91 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.260 91 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.260 91 G C 0.241 175.132 174.900 -0.015 0.000 1.025 91 G CA 0.301 45.393 45.100 -0.013 0.000 0.769 91 G HN 0.498 nan 8.290 nan 0.000 0.507 92 A N -0.650 122.161 122.820 -0.016 0.000 2.312 92 A HA 0.894 5.214 4.320 -0.000 0.000 0.328 92 A C 0.460 178.032 177.584 -0.020 0.000 1.158 92 A CA 0.630 52.656 52.037 -0.017 0.000 0.821 92 A CB 1.537 20.527 19.000 -0.017 0.000 1.170 92 A HN 1.408 nan 8.150 nan 0.000 0.490 93 S N 0.146 115.833 115.700 -0.022 0.000 2.654 93 S HA 0.679 5.149 4.470 -0.000 0.000 0.283 93 S C -0.785 173.800 174.600 -0.026 0.000 1.180 93 S CA -0.378 57.807 58.200 -0.025 0.000 1.021 93 S CB 0.814 63.998 63.200 -0.026 0.000 1.018 93 S HN 0.932 nan 8.310 nan 0.000 0.532 94 V N 3.451 123.348 119.914 -0.028 0.000 2.612 94 V HA 0.525 4.645 4.120 -0.000 0.000 0.301 94 V C -0.572 175.503 176.094 -0.031 0.000 1.059 94 V CA -0.746 61.537 62.300 -0.030 0.000 0.886 94 V CB 1.544 33.349 31.823 -0.029 0.000 1.007 94 V HN 0.712 nan 8.190 nan 0.000 0.426 95 V N 6.953 126.847 119.914 -0.033 0.000 2.513 95 V HA 0.889 5.009 4.120 -0.000 0.000 0.299 95 V C -0.684 175.388 176.094 -0.036 0.000 1.035 95 V CA -0.285 61.994 62.300 -0.034 0.000 0.889 95 V CB 2.061 33.864 31.823 -0.035 0.000 0.988 95 V HN 1.020 nan 8.190 nan 0.000 0.440 96 V N 4.022 123.915 119.914 -0.035 0.000 2.588 96 V HA 0.786 4.906 4.120 -0.000 0.000 0.304 96 V C -0.502 175.572 176.094 -0.035 0.000 1.042 96 V CA -0.042 62.236 62.300 -0.036 0.000 0.877 96 V CB 1.906 33.709 31.823 -0.033 0.000 0.996 96 V HN 1.051 nan 8.190 nan 0.000 0.425 97 S N 6.670 122.348 115.700 -0.038 0.000 2.438 97 S HA 0.589 5.059 4.470 -0.000 0.000 0.316 97 S C -0.422 174.159 174.600 -0.031 0.000 1.084 97 S CA -0.669 57.508 58.200 -0.038 0.000 1.107 97 S CB 0.710 63.881 63.200 -0.048 0.000 0.981 97 S HN 0.984 nan 8.310 nan 0.000 0.466 98 M N 6.065 125.653 119.600 -0.020 0.000 2.146 98 M HA 0.440 4.920 4.480 -0.000 0.000 0.357 98 M C -1.320 174.980 176.300 0.001 0.000 1.261 98 M CA -0.461 54.839 55.300 -0.001 0.000 1.106 98 M CB 0.693 33.295 32.600 0.002 0.000 1.612 98 M HN 0.375 nan 8.290 nan 0.000 0.470 99 V N 6.125 126.054 119.914 0.025 0.000 2.350 99 V HA 0.220 4.340 4.120 -0.000 0.000 0.276 99 V C 0.262 176.428 176.094 0.119 0.000 1.028 99 V CA -0.210 62.100 62.300 0.015 0.000 0.860 99 V CB 1.124 32.862 31.823 -0.140 0.000 0.990 99 V HN 0.982 nan 8.190 nan 0.000 0.453 100 E N 2.996 123.245 120.200 0.082 0.000 2.228 100 E HA 0.178 4.528 4.350 -0.000 0.000 0.197 100 E C 0.468 177.134 176.600 0.111 0.000 0.909 100 E CA -0.186 56.271 56.400 0.096 0.000 0.911 100 E CB 0.368 30.101 29.700 0.056 0.000 0.887 100 E HN 0.565 nan 8.360 nan 0.000 0.481 101 R N 1.594 122.143 120.500 0.082 0.000 2.640 101 R HA 0.109 4.449 4.340 -0.000 0.000 0.270 101 R C 0.100 176.485 176.300 0.142 0.000 1.024 101 R CA -0.022 56.128 56.100 0.083 0.000 1.085 101 R CB 0.677 31.006 30.300 0.049 0.000 0.963 101 R HN -0.048 nan 8.270 nan 0.000 0.426 102 S N 1.106 116.887 115.700 0.135 0.000 2.545 102 S HA 0.583 5.053 4.470 -0.000 0.000 0.275 102 S C 0.038 174.736 174.600 0.164 0.000 1.299 102 S CA 0.441 58.749 58.200 0.180 0.000 1.048 102 S CB 0.859 64.124 63.200 0.107 0.000 0.938 102 S HN 0.832 nan 8.310 nan 0.000 0.496 103 G N 2.291 111.233 108.800 0.238 0.000 2.317 103 G HA2 0.003 3.963 3.960 -0.000 0.000 0.445 103 G HA3 0.003 3.963 3.960 -0.000 0.000 0.445 103 G C 0.017 175.002 174.900 0.142 0.000 1.486 103 G CA -0.335 44.858 45.100 0.156 0.000 0.991 103 G HN 0.854 nan 8.290 nan 0.000 0.660 104 V N 0.561 120.535 119.914 0.101 0.000 2.667 104 V HA -0.031 4.089 4.120 -0.000 0.000 0.252 104 V C 2.539 178.634 176.094 0.003 0.000 1.065 104 V CA 2.298 64.636 62.300 0.063 0.000 1.083 104 V CB -0.290 31.572 31.823 0.065 0.000 0.692 104 V HN 0.703 nan 8.190 nan 0.000 0.468 105 E N 0.916 121.121 120.200 0.008 0.000 2.072 105 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 105 E C 2.430 179.012 176.600 -0.030 0.000 0.985 105 E CA 1.513 57.910 56.400 -0.005 0.000 0.801 105 E CB -0.507 29.197 29.700 0.007 0.000 0.750 105 E HN 0.555 nan 8.360 nan 0.000 0.452 106 A N 0.889 123.684 122.820 -0.042 0.000 1.883 106 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 106 A C 2.579 180.057 177.584 -0.178 0.000 1.186 106 A CA 1.662 53.651 52.037 -0.080 0.000 0.624 106 A CB -1.153 17.814 19.000 -0.056 0.000 0.822 106 A HN 0.429 nan 8.150 nan 0.000 0.444 107 C N -0.431 118.689 119.300 -0.299 0.000 2.435 107 C HA -0.016 4.444 4.460 -0.000 0.000 0.279 107 C C 2.653 177.541 174.990 -0.170 0.000 1.321 107 C CA 1.388 60.164 59.018 -0.404 0.000 1.752 107 C CB -1.210 26.210 27.740 -0.532 0.000 1.959 107 C HN 0.605 nan 8.230 nan 0.000 0.500 108 K N -0.239 120.107 120.400 -0.089 0.000 2.062 108 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 108 K C 2.044 178.643 176.600 -0.001 0.000 1.051 108 K CA 1.874 58.141 56.287 -0.033 0.000 0.941 108 K CB -0.405 32.083 32.500 -0.020 0.000 0.719 108 K HN 0.485 nan 8.250 nan 0.000 0.440 109 T N 1.321 115.873 114.554 -0.004 0.000 2.684 109 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 109 T C 1.996 176.710 174.700 0.023 0.000 1.036 109 T CA 1.554 63.678 62.100 0.041 0.000 1.148 109 T CB -0.298 68.574 68.868 0.007 0.000 0.863 109 T HN 0.332 nan 8.240 nan 0.000 0.436 110 A N 0.916 123.712 122.820 -0.041 0.000 1.883 110 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 110 A C 2.592 180.158 177.584 -0.031 0.000 1.186 110 A CA 1.559 53.562 52.037 -0.057 0.000 0.624 110 A CB -1.050 17.883 19.000 -0.112 0.000 0.822 110 A HN 0.369 nan 8.150 nan 0.000 0.444 111 V N -0.457 119.443 119.914 -0.023 0.000 2.515 111 V HA -0.282 3.838 4.120 -0.000 0.000 0.250 111 V C 2.352 178.485 176.094 0.064 0.000 1.058 111 V CA 2.177 64.474 62.300 -0.004 0.000 1.064 111 V CB -1.098 30.718 31.823 -0.010 0.000 0.675 111 V HN 0.829 nan 8.190 nan 0.000 0.461 112 H N 0.613 119.658 119.070 -0.041 0.000 2.290 112 H HA -0.187 4.369 4.556 -0.000 0.000 0.298 112 H C 2.400 177.709 175.328 -0.031 0.000 1.087 112 H CA 1.793 57.823 56.048 -0.030 0.000 1.291 112 H CB 0.243 29.989 29.762 -0.028 0.000 1.369 112 H HN 0.400 nan 8.280 nan 0.000 0.492 113 N N 0.695 119.375 118.700 -0.034 0.000 2.069 113 N HA -0.146 4.594 4.740 -0.000 0.000 0.191 113 N C 2.031 177.509 175.510 -0.054 0.000 1.031 113 N CA 0.734 53.714 53.050 -0.116 0.000 0.852 113 N CB -0.443 37.983 38.487 -0.101 0.000 1.018 113 N HN 0.257 nan 8.380 nan 0.000 0.423 114 L N 0.657 121.863 121.223 -0.028 0.000 2.079 114 L HA -0.087 4.253 4.340 -0.000 0.000 0.210 114 L C 2.037 178.900 176.870 -0.012 0.000 1.081 114 L CA 0.984 55.808 54.840 -0.027 0.000 0.752 114 L CB -0.770 41.270 42.059 -0.033 0.000 0.896 114 L HN 0.113 nan 8.230 nan 0.000 0.433 115 L N -1.049 120.184 121.223 0.016 0.000 2.109 115 L HA -0.042 4.298 4.340 -0.000 0.000 0.207 115 L C 2.571 179.456 176.870 0.025 0.000 1.086 115 L CA 1.754 56.613 54.840 0.032 0.000 0.760 115 L CB -1.327 40.775 42.059 0.072 0.000 0.910 115 L HN 0.230 nan 8.230 nan 0.000 0.437 116 A N -1.180 121.649 122.820 0.014 0.000 1.978 116 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 116 A C 2.016 179.586 177.584 -0.023 0.000 1.170 116 A CA 1.404 53.431 52.037 -0.016 0.000 0.636 116 A CB -0.486 18.462 19.000 -0.087 0.000 0.810 116 A HN 0.582 nan 8.150 nan 0.000 0.448 117 Q N -0.981 118.802 119.800 -0.028 0.000 2.373 117 Q HA 0.066 4.406 4.340 -0.000 0.000 0.206 117 Q C -0.393 175.595 176.000 -0.020 0.000 0.942 117 Q CA -0.337 55.449 55.803 -0.028 0.000 0.953 117 Q CB 0.178 28.896 28.738 -0.033 0.000 1.022 117 Q HN 0.365 nan 8.270 nan 0.000 0.502 118 R N 0.171 120.664 120.500 -0.012 0.000 3.251 118 R HA -0.146 4.194 4.340 -0.000 0.000 0.249 118 R C -0.234 176.059 176.300 -0.012 0.000 0.949 118 R CA 0.647 56.742 56.100 -0.008 0.000 0.645 118 R CB -2.801 27.494 30.300 -0.008 0.000 1.065 118 R HN 0.281 nan 8.270 nan 0.000 0.452 119 V N -1.427 118.478 119.914 -0.015 0.000 3.051 119 V HA 0.268 4.388 4.120 -0.000 0.000 0.306 119 V C 1.626 177.710 176.094 -0.016 0.000 1.083 119 V CA 0.344 62.632 62.300 -0.019 0.000 1.104 119 V CB 1.835 33.643 31.823 -0.026 0.000 1.027 119 V HN 0.406 nan 8.190 nan 0.000 0.483 120 S N 0.724 116.414 115.700 -0.017 0.000 2.575 120 S HA 0.542 5.012 4.470 -0.000 0.000 0.215 120 S C 0.702 175.293 174.600 -0.016 0.000 0.966 120 S CA 0.200 58.392 58.200 -0.014 0.000 0.911 120 S CB -0.417 62.776 63.200 -0.012 0.000 0.780 120 S HN 1.986 nan 8.310 nan 0.000 0.514 121 G N 0.305 109.091 108.800 -0.023 0.000 2.411 121 G HA2 0.487 4.447 3.960 -0.000 0.000 0.295 121 G HA3 0.487 4.447 3.960 -0.000 0.000 0.295 121 G C -1.880 172.991 174.900 -0.049 0.000 1.542 121 G CA -0.971 44.111 45.100 -0.030 0.000 0.814 121 G HN 0.224 nan 8.290 nan 0.000 0.557 122 L N 0.735 121.915 121.223 -0.071 0.000 2.354 122 L HA 0.656 4.996 4.340 -0.000 0.000 0.269 122 L C -0.468 176.307 176.870 -0.158 0.000 1.005 122 L CA -1.031 53.742 54.840 -0.110 0.000 0.819 122 L CB 2.333 44.313 42.059 -0.131 0.000 1.311 122 L HN 0.378 nan 8.230 nan 0.000 0.423 123 I N 4.022 124.497 120.570 -0.158 0.000 2.411 123 I HA 0.319 4.489 4.170 -0.000 0.000 0.284 123 I C -0.585 175.409 176.117 -0.204 0.000 1.012 123 I CA -0.504 60.693 61.300 -0.172 0.000 1.119 123 I CB 1.974 39.915 38.000 -0.098 0.000 1.261 123 I HN 0.314 nan 8.210 nan 0.000 0.448 124 I N 5.630 125.996 120.570 -0.340 0.000 2.307 124 I HA 0.193 4.363 4.170 -0.000 0.000 0.289 124 I C 0.173 176.240 176.117 -0.084 0.000 1.021 124 I CA -0.038 61.097 61.300 -0.274 0.000 1.224 124 I CB 0.848 38.512 38.000 -0.560 0.000 1.376 124 I HN 0.655 nan 8.210 nan 0.000 0.470 125 N N 7.081 125.790 118.700 0.015 0.000 3.112 125 N HA 0.218 4.958 4.740 -0.000 0.000 0.270 125 N C -1.589 174.015 175.510 0.156 0.000 1.385 125 N CA -0.295 52.794 53.050 0.065 0.000 0.986 125 N CB 0.609 39.111 38.487 0.025 0.000 1.261 125 N HN 0.534 nan 8.380 nan 0.000 0.495 126 Y N 2.134 122.459 120.300 0.042 0.000 2.441 126 Y HA 0.373 4.923 4.550 -0.000 0.000 0.334 126 Y C -2.533 173.426 175.900 0.097 0.000 1.061 126 Y CA -1.784 56.352 58.100 0.060 0.000 1.032 126 Y CB 1.947 40.435 38.460 0.046 0.000 1.266 126 Y HN 0.284 nan 8.280 nan 0.000 0.441 127 P HA 0.038 nan 4.420 nan 0.000 0.260 127 P C -1.211 176.107 177.300 0.031 0.000 1.207 127 P CA 0.405 63.425 63.100 -0.134 0.000 0.780 127 P CB 0.764 32.331 31.700 -0.222 0.000 0.789 128 L N 4.548 125.843 121.223 0.120 0.000 2.409 128 L HA 0.385 4.725 4.340 -0.000 0.000 0.272 128 L C 0.179 177.082 176.870 0.055 0.000 0.980 128 L CA -0.506 54.422 54.840 0.146 0.000 0.826 128 L CB 1.453 43.649 42.059 0.228 0.000 1.268 128 L HN 0.205 nan 8.230 nan 0.000 0.407 129 D N 1.530 121.952 120.400 0.038 0.000 2.361 129 D HA 0.059 4.699 4.640 -0.000 0.000 0.239 129 D C 0.739 177.026 176.300 -0.022 0.000 1.200 129 D CA -0.136 53.866 54.000 0.003 0.000 0.915 129 D CB 0.875 41.678 40.800 0.005 0.000 1.170 129 D HN 0.470 nan 8.370 nan 0.000 0.444 130 D N 0.442 120.817 120.400 -0.041 0.000 2.154 130 D HA -0.206 4.434 4.640 -0.000 0.000 0.190 130 D C 1.805 178.063 176.300 -0.069 0.000 1.003 130 D CA 1.583 55.543 54.000 -0.068 0.000 0.849 130 D CB -0.003 40.764 40.800 -0.054 0.000 0.942 130 D HN 0.468 nan 8.370 nan 0.000 0.446 131 Q N -0.142 119.634 119.800 -0.040 0.000 2.172 131 Q HA -0.104 4.236 4.340 -0.000 0.000 0.200 131 Q C 1.590 177.576 176.000 -0.023 0.000 0.964 131 Q CA 0.885 56.668 55.803 -0.033 0.000 0.855 131 Q CB 0.085 28.812 28.738 -0.018 0.000 0.918 131 Q HN 0.309 nan 8.270 nan 0.000 0.444 132 D N 0.738 121.135 120.400 -0.006 0.000 2.117 132 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 132 D C 1.823 178.136 176.300 0.021 0.000 0.987 132 D CA 1.338 55.353 54.000 0.024 0.000 0.829 132 D CB -0.146 40.687 40.800 0.056 0.000 0.961 132 D HN 0.232 nan 8.370 nan 0.000 0.460 133 A N 0.945 123.743 122.820 -0.036 0.000 1.883 133 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 133 A C 2.404 179.862 177.584 -0.209 0.000 1.186 133 A CA 1.009 52.945 52.037 -0.168 0.000 0.624 133 A CB -0.786 17.972 19.000 -0.404 0.000 0.822 133 A HN 0.207 nan 8.150 nan 0.000 0.444 134 I N -0.352 120.122 120.570 -0.161 0.000 2.286 134 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 134 I C 2.952 179.053 176.117 -0.027 0.000 1.115 134 I CA 0.945 62.182 61.300 -0.105 0.000 1.392 134 I CB -0.364 37.589 38.000 -0.079 0.000 1.065 134 I HN 0.388 nan 8.210 nan 0.000 0.418 135 A N 0.580 123.396 122.820 -0.007 0.000 1.858 135 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 135 A C 2.446 180.059 177.584 0.049 0.000 1.190 135 A CA 1.757 53.804 52.037 0.016 0.000 0.617 135 A CB -1.043 17.966 19.000 0.015 0.000 0.827 135 A HN 0.200 nan 8.150 nan 0.000 0.443 136 V N 0.626 120.595 119.914 0.092 0.000 2.282 136 V HA -0.317 3.803 4.120 -0.000 0.000 0.249 136 V C 2.686 178.894 176.094 0.191 0.000 1.057 136 V CA 2.687 65.078 62.300 0.151 0.000 1.032 136 V CB -0.883 31.097 31.823 0.262 0.000 0.645 136 V HN 0.849 nan 8.190 nan 0.000 0.447 137 E N 1.192 121.552 120.200 0.266 0.000 2.130 137 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 137 E C 1.972 178.644 176.600 0.119 0.000 0.998 137 E CA 2.094 58.649 56.400 0.258 0.000 0.806 137 E CB -0.524 29.270 29.700 0.157 0.000 0.738 137 E HN 0.529 nan 8.360 nan 0.000 0.459 138 A N 0.752 123.614 122.820 0.070 0.000 1.930 138 A HA 0.106 4.426 4.320 -0.000 0.000 0.217 138 A C 2.464 180.065 177.584 0.028 0.000 1.175 138 A CA 1.750 53.809 52.037 0.037 0.000 0.627 138 A CB -0.954 18.056 19.000 0.018 0.000 0.815 138 A HN 0.448 nan 8.150 nan 0.000 0.443 139 A N -1.098 121.739 122.820 0.029 0.000 2.070 139 A HA -0.076 4.244 4.320 -0.000 0.000 0.220 139 A C 1.348 178.939 177.584 0.011 0.000 1.159 139 A CA 1.045 53.086 52.037 0.006 0.000 0.656 139 A CB -1.159 17.839 19.000 -0.003 0.000 0.800 139 A HN 0.532 nan 8.150 nan 0.000 0.453 140 C N 2.673 121.992 119.300 0.032 0.000 3.031 140 C HA 0.204 4.664 4.460 -0.000 0.000 0.489 140 C C 0.793 175.795 174.990 0.020 0.000 1.020 140 C CA -0.421 58.612 59.018 0.025 0.000 1.104 140 C CB -2.645 25.117 27.740 0.036 0.000 1.470 140 C HN 0.489 nan 8.230 nan 0.000 0.583 141 T N 3.903 118.464 114.554 0.011 0.000 2.561 141 T HA -0.110 4.240 4.350 -0.000 0.000 0.245 141 T C 1.385 176.091 174.700 0.010 0.000 1.071 141 T CA 0.946 63.051 62.100 0.008 0.000 1.368 141 T CB -0.390 68.481 68.868 0.005 0.000 1.061 141 T HN 0.870 nan 8.240 nan 0.000 0.511 142 N N -0.069 118.638 118.700 0.012 0.000 2.927 142 N HA -0.224 4.516 4.740 -0.000 0.000 0.215 142 N C 0.195 175.712 175.510 0.011 0.000 0.868 142 N CA 1.653 54.710 53.050 0.011 0.000 1.075 142 N CB -1.287 37.205 38.487 0.008 0.000 0.989 142 N HN 0.666 nan 8.380 nan 0.000 0.609 143 V N 0.330 120.250 119.914 0.010 0.000 2.567 143 V HA 0.670 4.790 4.120 -0.000 0.000 0.289 143 V C -1.893 174.208 176.094 0.012 0.000 1.049 143 V CA -1.453 60.851 62.300 0.006 0.000 0.969 143 V CB 1.165 32.988 31.823 -0.001 0.000 0.995 143 V HN 0.051 nan 8.190 nan 0.000 0.471 144 P HA 0.404 nan 4.420 nan 0.000 0.271 144 P C -0.535 176.767 177.300 0.004 0.000 1.216 144 P CA 0.141 63.251 63.100 0.018 0.000 0.776 144 P CB 1.260 32.967 31.700 0.013 0.000 0.881 145 A N 2.997 125.836 122.820 0.032 0.000 2.371 145 A HA 0.640 4.960 4.320 -0.000 0.000 0.311 145 A C -1.389 176.198 177.584 0.006 0.000 1.068 145 A CA -0.669 51.347 52.037 -0.036 0.000 0.744 145 A CB 1.134 20.131 19.000 -0.004 0.000 1.239 145 A HN 0.503 nan 8.150 nan 0.000 0.435 146 L N 2.027 123.164 121.223 -0.145 0.000 2.362 146 L HA 0.830 5.170 4.340 -0.000 0.000 0.275 146 L C -1.702 175.058 176.870 -0.184 0.000 0.998 146 L CA -0.537 54.287 54.840 -0.027 0.000 0.820 146 L CB 1.066 43.108 42.059 -0.029 0.000 1.270 146 L HN 0.558 nan 8.230 nan 0.000 0.415 147 F N 5.014 124.970 119.950 0.010 0.000 2.450 147 F HA 0.487 5.014 4.527 -0.000 0.000 0.332 147 F C 0.758 176.565 175.800 0.013 0.000 1.093 147 F CA -0.569 57.444 58.000 0.020 0.000 1.003 147 F CB 1.501 40.517 39.000 0.027 0.000 1.151 147 F HN 0.324 nan 8.300 nan 0.000 0.474 148 L N 0.742 122.057 121.223 0.152 0.000 2.817 148 L HA 0.261 4.601 4.340 -0.000 0.000 0.248 148 L C -0.034 176.904 176.870 0.113 0.000 1.133 148 L CA 0.344 55.240 54.840 0.094 0.000 0.935 148 L CB 0.346 42.431 42.059 0.045 0.000 1.266 148 L HN 0.496 nan 8.230 nan 0.000 0.535 149 D N 1.420 121.911 120.400 0.152 0.000 2.861 149 D HA 0.319 4.959 4.640 -0.000 0.000 0.357 149 D C -0.543 175.826 176.300 0.116 0.000 1.250 149 D CA 0.119 54.189 54.000 0.117 0.000 0.802 149 D CB 0.635 41.486 40.800 0.085 0.000 1.141 149 D HN -0.019 nan 8.370 nan 0.000 0.489 150 V N -2.084 117.891 119.914 0.101 0.000 3.158 150 V HA 0.726 4.846 4.120 -0.000 0.000 0.311 150 V C 0.303 176.406 176.094 0.014 0.000 1.181 150 V CA -0.983 61.345 62.300 0.046 0.000 1.054 150 V CB 1.368 33.195 31.823 0.007 0.000 1.085 150 V HN 0.063 nan 8.190 nan 0.000 0.446 151 S N 0.301 115.990 115.700 -0.018 0.000 2.603 151 S HA 0.193 4.663 4.470 -0.000 0.000 0.268 151 S C 0.865 175.474 174.600 0.016 0.000 1.317 151 S CA 0.343 58.529 58.200 -0.024 0.000 1.012 151 S CB 0.839 64.017 63.200 -0.036 0.000 0.926 151 S HN 1.056 nan 8.310 nan 0.000 0.539 152 D N 2.185 122.624 120.400 0.066 0.000 2.350 152 D HA -0.112 4.528 4.640 -0.000 0.000 0.216 152 D C 1.199 177.527 176.300 0.046 0.000 0.968 152 D CA 0.991 55.043 54.000 0.087 0.000 0.894 152 D CB -0.337 40.560 40.800 0.162 0.000 0.909 152 D HN 0.696 nan 8.370 nan 0.000 0.520 153 Q N -0.121 119.697 119.800 0.029 0.000 2.403 153 Q HA 0.093 4.433 4.340 -0.000 0.000 0.203 153 Q C -0.042 175.947 176.000 -0.018 0.000 0.932 153 Q CA 0.258 56.067 55.803 0.009 0.000 0.945 153 Q CB 0.376 29.118 28.738 0.008 0.000 1.045 153 Q HN 0.141 nan 8.270 nan 0.000 0.511 154 T N 3.540 118.073 114.554 -0.035 0.000 2.851 154 T HA 0.131 4.481 4.350 -0.000 0.000 0.298 154 T C -2.184 172.470 174.700 -0.076 0.000 0.977 154 T CA -1.117 60.938 62.100 -0.076 0.000 1.126 154 T CB 0.944 69.738 68.868 -0.123 0.000 0.916 154 T HN 0.051 nan 8.240 nan 0.000 0.529 155 P HA 0.318 nan 4.420 nan 0.000 0.225 155 P C -0.578 176.672 177.300 -0.082 0.000 1.813 155 P CA -0.075 62.988 63.100 -0.062 0.000 1.013 155 P CB -0.736 30.935 31.700 -0.048 0.000 1.961 156 I N -2.199 118.319 120.570 -0.087 0.000 3.229 156 I HA 0.454 4.624 4.170 -0.000 0.000 0.313 156 I C -0.923 175.201 176.117 0.012 0.000 1.317 156 I CA -1.500 59.755 61.300 -0.075 0.000 0.940 156 I CB 1.468 39.307 38.000 -0.267 0.000 1.315 156 I HN -0.255 nan 8.210 nan 0.000 0.484 157 N N 2.641 121.404 118.700 0.105 0.000 2.475 157 N HA 0.419 5.159 4.740 -0.000 0.000 0.267 157 N C -0.622 175.005 175.510 0.195 0.000 1.169 157 N CA 0.122 53.249 53.050 0.129 0.000 0.947 157 N CB 1.089 39.653 38.487 0.127 0.000 1.061 157 N HN 0.795 nan 8.380 nan 0.000 0.466 158 S N 1.131 116.902 115.700 0.118 0.000 2.588 158 S HA 0.704 5.174 4.470 -0.000 0.000 0.269 158 S C -0.924 173.709 174.600 0.055 0.000 1.157 158 S CA -0.949 57.327 58.200 0.126 0.000 0.824 158 S CB 1.389 64.661 63.200 0.120 0.000 1.126 158 S HN 0.357 nan 8.310 nan 0.000 0.464 159 I N 2.107 122.696 120.570 0.033 0.000 2.548 159 I HA 0.563 4.733 4.170 -0.000 0.000 0.287 159 I C -0.899 175.176 176.117 -0.069 0.000 1.103 159 I CA -0.770 60.508 61.300 -0.037 0.000 1.049 159 I CB 1.710 39.666 38.000 -0.074 0.000 1.232 159 I HN 0.913 nan 8.210 nan 0.000 0.429 160 I N 0.694 121.211 120.570 -0.088 0.000 3.095 160 I HA 0.580 4.750 4.170 -0.000 0.000 0.310 160 I C -1.312 174.730 176.117 -0.125 0.000 1.196 160 I CA -0.898 60.356 61.300 -0.076 0.000 0.985 160 I CB 2.400 40.446 38.000 0.077 0.000 1.250 160 I HN 0.201 nan 8.210 nan 0.000 0.446 161 F N 1.365 121.378 119.950 0.104 0.000 2.418 161 F HA 0.227 4.754 4.527 -0.000 0.000 0.341 161 F C 1.443 177.307 175.800 0.107 0.000 1.120 161 F CA 0.017 58.067 58.000 0.084 0.000 1.232 161 F CB 1.307 40.359 39.000 0.087 0.000 1.175 161 F HN 0.541 nan 8.300 nan 0.000 0.569 162 S N 2.074 117.920 115.700 0.243 0.000 2.686 162 S HA -0.013 4.457 4.470 -0.000 0.000 0.324 162 S C 1.119 175.758 174.600 0.066 0.000 1.172 162 S CA -0.516 57.727 58.200 0.071 0.000 1.127 162 S CB -0.849 62.362 63.200 0.018 0.000 1.338 162 S HN 0.691 nan 8.310 nan 0.000 0.547 163 H N 2.328 121.483 119.070 0.143 0.000 2.421 163 H HA 0.022 4.578 4.556 -0.000 0.000 0.298 163 H C 1.784 177.170 175.328 0.096 0.000 1.087 163 H CA 1.524 57.641 56.048 0.114 0.000 1.330 163 H CB -0.199 29.572 29.762 0.016 0.000 1.388 163 H HN 0.592 nan 8.280 nan 0.000 0.526 164 E N 0.794 120.730 120.200 -0.440 0.000 2.058 164 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 164 E C 1.668 178.209 176.600 -0.099 0.000 0.997 164 E CA 1.679 57.998 56.400 -0.136 0.000 0.801 164 E CB -0.168 29.431 29.700 -0.168 0.000 0.746 164 E HN 0.553 nan 8.360 nan 0.000 0.450 165 D N -1.039 119.303 120.400 -0.096 0.000 2.144 165 D HA -0.081 4.559 4.640 -0.000 0.000 0.200 165 D C 1.841 178.095 176.300 -0.077 0.000 0.978 165 D CA 1.267 55.208 54.000 -0.099 0.000 0.833 165 D CB -0.396 40.372 40.800 -0.054 0.000 0.961 165 D HN 0.349 nan 8.370 nan 0.000 0.470 166 G N 0.838 109.653 108.800 0.025 0.000 2.421 166 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.216 166 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.216 166 G C 1.771 176.779 174.900 0.179 0.000 1.171 166 G CA 1.955 47.103 45.100 0.081 0.000 0.775 166 G HN 0.376 nan 8.290 nan 0.000 0.543 167 T N -1.061 113.617 114.554 0.205 0.000 2.821 167 T HA -0.035 4.315 4.350 -0.000 0.000 0.267 167 T C 2.221 177.000 174.700 0.130 0.000 1.046 167 T CA 1.236 63.509 62.100 0.289 0.000 1.139 167 T CB -0.175 68.791 68.868 0.163 0.000 0.871 167 T HN 0.295 nan 8.240 nan 0.000 0.454 168 R N 0.211 120.531 120.500 -0.299 0.000 2.073 168 R HA -0.028 4.312 4.340 -0.000 0.000 0.234 168 R C 2.318 178.508 176.300 -0.183 0.000 1.134 168 R CA 1.102 56.822 56.100 -0.634 0.000 0.952 168 R CB -0.539 29.091 30.300 -1.117 0.000 0.850 168 R HN 0.286 nan 8.270 nan 0.000 0.433 169 L N 0.505 121.658 121.223 -0.117 0.000 2.013 169 L HA -0.124 4.216 4.340 -0.000 0.000 0.212 169 L C 2.428 179.319 176.870 0.035 0.000 1.073 169 L CA 2.320 57.133 54.840 -0.045 0.000 0.753 169 L CB -1.420 40.594 42.059 -0.074 0.000 0.890 169 L HN 0.422 nan 8.230 nan 0.000 0.432 170 G N -1.512 107.343 108.800 0.092 0.000 2.453 170 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.215 170 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.215 170 G C 1.691 176.678 174.900 0.145 0.000 1.201 170 G CA 1.076 46.265 45.100 0.148 0.000 0.784 170 G HN 0.279 nan 8.290 nan 0.000 0.545 171 V N 0.927 120.935 119.914 0.156 0.000 2.287 171 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 171 V C 2.708 178.872 176.094 0.116 0.000 1.053 171 V CA 2.362 64.742 62.300 0.134 0.000 1.027 171 V CB -0.611 31.342 31.823 0.216 0.000 0.646 171 V HN 0.484 nan 8.190 nan 0.000 0.447 172 E N -0.889 119.373 120.200 0.102 0.000 2.153 172 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 172 E C 2.121 178.787 176.600 0.111 0.000 0.988 172 E CA 1.437 57.893 56.400 0.092 0.000 0.811 172 E CB -0.203 29.533 29.700 0.060 0.000 0.746 172 E HN 0.755 nan 8.360 nan 0.000 0.466 173 H N 0.793 119.880 119.070 0.028 0.000 2.326 173 H HA -0.017 4.539 4.556 -0.000 0.000 0.301 173 H C 1.966 177.330 175.328 0.060 0.000 1.081 173 H CA 1.339 57.405 56.048 0.029 0.000 1.334 173 H CB -0.119 29.651 29.762 0.013 0.000 1.385 173 H HN 0.033 nan 8.280 nan 0.000 0.504 174 L N -0.630 120.626 121.223 0.055 0.000 2.046 174 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 174 L C 2.496 179.427 176.870 0.102 0.000 1.077 174 L CA 1.013 55.882 54.840 0.048 0.000 0.747 174 L CB -0.403 41.653 42.059 -0.005 0.000 0.896 174 L HN 0.218 nan 8.230 nan 0.000 0.432 175 V N 0.175 120.127 119.914 0.063 0.000 2.295 175 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 175 V C 2.745 178.843 176.094 0.005 0.000 1.049 175 V CA 1.829 64.158 62.300 0.049 0.000 1.024 175 V CB -0.812 31.047 31.823 0.059 0.000 0.648 175 V HN 0.487 nan 8.190 nan 0.000 0.447 176 A N -0.596 122.217 122.820 -0.012 0.000 2.024 176 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 176 A C 1.935 179.473 177.584 -0.078 0.000 1.164 176 A CA 1.471 53.487 52.037 -0.035 0.000 0.643 176 A CB -0.437 18.548 19.000 -0.025 0.000 0.806 176 A HN 0.423 nan 8.150 nan 0.000 0.451 177 L N -1.223 119.935 121.223 -0.108 0.000 2.599 177 L HA 0.211 4.551 4.340 -0.000 0.000 0.230 177 L C 1.731 178.469 176.870 -0.221 0.000 1.141 177 L CA 1.068 55.822 54.840 -0.144 0.000 0.877 177 L CB -0.895 41.106 42.059 -0.097 0.000 1.009 177 L HN 0.668 nan 8.230 nan 0.000 0.447 178 G N -1.434 107.276 108.800 -0.150 0.000 2.132 178 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.234 178 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.234 178 G C 0.432 175.213 174.900 -0.198 0.000 0.989 178 G CA -0.107 44.895 45.100 -0.163 0.000 0.676 178 G HN 0.429 nan 8.290 nan 0.000 0.522 179 H N 0.057 119.101 119.070 -0.043 0.000 2.652 179 H HA 0.380 4.936 4.556 -0.000 0.000 0.349 179 H C 1.196 176.510 175.328 -0.023 0.000 1.099 179 H CA 0.821 56.848 56.048 -0.035 0.000 1.417 179 H CB 1.091 30.827 29.762 -0.044 0.000 1.457 179 H HN 0.520 nan 8.280 nan 0.000 0.568 180 Q N 0.627 120.486 119.800 0.098 0.000 2.279 180 Q HA 0.061 4.401 4.340 -0.000 0.000 0.261 180 Q C -0.170 175.857 176.000 0.046 0.000 0.796 180 Q CA -0.037 55.798 55.803 0.055 0.000 0.971 180 Q CB 1.220 29.974 28.738 0.026 0.000 1.179 180 Q HN 0.482 nan 8.270 nan 0.000 0.505 181 Q N 1.475 121.307 119.800 0.053 0.000 2.490 181 Q HA 0.380 4.720 4.340 -0.000 0.000 0.226 181 Q C -0.725 175.281 176.000 0.010 0.000 1.132 181 Q CA 0.380 56.200 55.803 0.029 0.000 0.928 181 Q CB 0.664 29.419 28.738 0.028 0.000 1.299 181 Q HN 0.309 nan 8.270 nan 0.000 0.528 182 I N 1.089 121.650 120.570 -0.015 0.000 2.433 182 I HA 0.579 4.749 4.170 -0.000 0.000 0.292 182 I C -0.149 175.917 176.117 -0.086 0.000 1.001 182 I CA -0.985 60.274 61.300 -0.069 0.000 1.119 182 I CB 1.950 39.902 38.000 -0.080 0.000 1.289 182 I HN 0.353 nan 8.210 nan 0.000 0.438 183 A N 7.307 130.054 122.820 -0.121 0.000 2.311 183 A HA 0.911 5.231 4.320 -0.000 0.000 0.334 183 A C -0.835 176.627 177.584 -0.203 0.000 1.139 183 A CA -0.559 51.407 52.037 -0.117 0.000 0.830 183 A CB 1.087 20.032 19.000 -0.092 0.000 1.234 183 A HN 0.690 nan 8.150 nan 0.000 0.483 184 L N 1.481 122.598 121.223 -0.177 0.000 2.362 184 L HA 0.503 4.843 4.340 -0.000 0.000 0.275 184 L C -1.214 175.584 176.870 -0.121 0.000 0.998 184 L CA -0.773 53.903 54.840 -0.272 0.000 0.820 184 L CB 1.775 43.712 42.059 -0.202 0.000 1.270 184 L HN 0.577 nan 8.230 nan 0.000 0.415 185 L N 3.562 124.716 121.223 -0.115 0.000 2.353 185 L HA 0.755 5.095 4.340 -0.000 0.000 0.270 185 L C -0.067 176.896 176.870 0.155 0.000 1.003 185 L CA -0.207 54.639 54.840 0.010 0.000 0.862 185 L CB 1.062 43.119 42.059 -0.003 0.000 1.221 185 L HN 0.677 nan 8.230 nan 0.000 0.430 186 A N 3.185 126.089 122.820 0.140 0.000 2.269 186 A HA 0.856 5.176 4.320 -0.000 0.000 0.319 186 A C 0.523 178.013 177.584 -0.157 0.000 1.110 186 A CA -0.036 52.065 52.037 0.106 0.000 0.847 186 A CB 0.501 19.538 19.000 0.063 0.000 1.161 186 A HN 0.832 nan 8.150 nan 0.000 0.497 187 G N -0.362 108.189 108.800 -0.415 0.000 2.611 187 G HA2 0.504 4.464 3.960 -0.000 0.000 0.273 187 G HA3 0.504 4.464 3.960 -0.000 0.000 0.273 187 G C -2.474 171.986 174.900 -0.734 0.000 1.305 187 G CA -1.217 43.262 45.100 -1.035 0.000 1.010 187 G HN 0.592 nan 8.290 nan 0.000 0.509 188 P HA 0.046 nan 4.420 nan 0.000 0.267 188 P C 0.672 177.795 177.300 -0.296 0.000 1.205 188 P CA -0.434 62.404 63.100 -0.435 0.000 0.765 188 P CB 1.286 32.760 31.700 -0.377 0.000 0.828 189 L N 3.656 124.769 121.223 -0.184 0.000 2.349 189 L HA -0.164 4.176 4.340 -0.000 0.000 0.220 189 L C 2.443 179.258 176.870 -0.092 0.000 1.130 189 L CA 2.012 56.779 54.840 -0.122 0.000 0.791 189 L CB -1.841 40.171 42.059 -0.079 0.000 0.918 189 L HN 0.450 nan 8.230 nan 0.000 0.444 190 S N -3.158 112.489 115.700 -0.088 0.000 2.555 190 S HA -0.008 4.462 4.470 -0.000 0.000 0.230 190 S C 1.158 175.728 174.600 -0.050 0.000 0.978 190 S CA 0.336 58.503 58.200 -0.055 0.000 0.934 190 S CB -0.354 62.820 63.200 -0.042 0.000 0.766 190 S HN 0.338 nan 8.310 nan 0.000 0.533 191 S N 0.499 116.165 115.700 -0.056 0.000 2.438 191 S HA 0.437 4.907 4.470 -0.000 0.000 0.293 191 S C 1.064 175.658 174.600 -0.009 0.000 1.141 191 S CA -0.781 57.423 58.200 0.007 0.000 1.080 191 S CB 1.153 64.433 63.200 0.133 0.000 0.978 191 S HN 0.137 nan 8.310 nan 0.000 0.479 192 V N 5.165 125.076 119.914 -0.004 0.000 2.287 192 V HA -0.116 4.004 4.120 -0.000 0.000 0.248 192 V C 2.726 178.794 176.094 -0.042 0.000 1.053 192 V CA 2.349 64.632 62.300 -0.027 0.000 1.027 192 V CB -1.112 30.704 31.823 -0.012 0.000 0.646 192 V HN 0.929 nan 8.190 nan 0.000 0.447 193 S N -0.520 115.195 115.700 0.024 0.000 2.370 193 S HA -0.218 4.252 4.470 -0.000 0.000 0.226 193 S C 2.135 176.727 174.600 -0.014 0.000 1.033 193 S CA 1.651 59.869 58.200 0.029 0.000 1.011 193 S CB -0.370 62.911 63.200 0.135 0.000 0.852 193 S HN 0.637 nan 8.310 nan 0.000 0.457 194 A N 1.809 124.657 122.820 0.046 0.000 1.877 194 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 194 A C 2.211 179.666 177.584 -0.215 0.000 1.186 194 A CA 1.448 53.410 52.037 -0.124 0.000 0.620 194 A CB -0.618 18.204 19.000 -0.296 0.000 0.822 194 A HN 0.605 nan 8.150 nan 0.000 0.443 195 R N -0.495 119.909 120.500 -0.162 0.000 2.096 195 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 195 R C 2.056 178.233 176.300 -0.205 0.000 1.127 195 R CA 1.419 57.427 56.100 -0.152 0.000 0.968 195 R CB -0.593 29.644 30.300 -0.104 0.000 0.861 195 R HN 0.515 nan 8.270 nan 0.000 0.440 196 L N 0.220 121.281 121.223 -0.269 0.000 2.083 196 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 196 L C 2.564 179.206 176.870 -0.380 0.000 1.083 196 L CA 1.460 56.041 54.840 -0.430 0.000 0.752 196 L CB -0.362 41.268 42.059 -0.715 0.000 0.899 196 L HN 0.168 nan 8.230 nan 0.000 0.433 197 R N -0.297 119.933 120.500 -0.451 0.000 2.073 197 R HA -0.099 4.241 4.340 -0.000 0.000 0.229 197 R C 2.324 178.067 176.300 -0.929 0.000 1.120 197 R CA 0.909 56.561 56.100 -0.748 0.000 0.967 197 R CB -0.336 29.357 30.300 -1.012 0.000 0.862 197 R HN 0.292 nan 8.270 nan 0.000 0.436 198 L N 0.566 121.426 121.223 -0.605 0.000 1.989 198 L HA -0.227 4.113 4.340 -0.000 0.000 0.211 198 L C 2.460 179.244 176.870 -0.143 0.000 1.071 198 L CA 1.644 56.301 54.840 -0.304 0.000 0.749 198 L CB -0.489 41.505 42.059 -0.109 0.000 0.890 198 L HN 0.269 nan 8.230 nan 0.000 0.431 199 A N -0.254 122.523 122.820 -0.072 0.000 1.908 199 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 199 A C 2.285 179.929 177.584 0.101 0.000 1.181 199 A CA 1.786 53.861 52.037 0.064 0.000 0.627 199 A CB -1.366 17.648 19.000 0.024 0.000 0.818 199 A HN 0.544 nan 8.150 nan 0.000 0.445 200 G N -1.480 107.350 108.800 0.051 0.000 2.440 200 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 200 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 200 G C 1.380 176.482 174.900 0.336 0.000 1.154 200 G CA 0.967 46.193 45.100 0.209 0.000 0.767 200 G HN 0.579 nan 8.290 nan 0.000 0.552 201 W N 0.556 121.935 121.300 0.132 0.000 2.379 201 W HA 0.040 4.700 4.660 -0.000 0.000 0.307 201 W C 2.407 178.978 176.519 0.086 0.000 1.200 201 W CA 0.950 58.344 57.345 0.081 0.000 1.297 201 W CB -1.326 28.090 29.460 -0.073 0.000 1.140 201 W HN 0.458 nan 8.180 nan 0.000 0.507 202 H N -0.168 119.095 119.070 0.322 0.000 2.319 202 H HA -0.175 4.381 4.556 -0.000 0.000 0.299 202 H C 2.278 177.667 175.328 0.102 0.000 1.092 202 H CA 2.181 58.334 56.048 0.175 0.000 1.302 202 H CB -0.070 29.762 29.762 0.117 0.000 1.373 202 H HN -0.013 nan 8.280 nan 0.000 0.497 203 K N 0.596 121.106 120.400 0.182 0.000 2.001 203 K HA -0.229 4.091 4.320 -0.000 0.000 0.214 203 K C 1.540 178.046 176.600 -0.158 0.000 1.050 203 K CA 1.931 58.185 56.287 -0.056 0.000 0.934 203 K CB -0.255 32.117 32.500 -0.212 0.000 0.718 203 K HN 0.316 nan 8.250 nan 0.000 0.443 204 Y N 0.839 121.233 120.300 0.157 0.000 2.439 204 Y HA -0.039 4.511 4.550 -0.000 0.000 0.292 204 Y C 2.014 177.990 175.900 0.128 0.000 1.130 204 Y CA 0.603 58.784 58.100 0.135 0.000 1.254 204 Y CB 0.017 38.564 38.460 0.146 0.000 1.000 204 Y HN 0.044 nan 8.280 nan 0.000 0.554 205 L N -1.087 120.286 121.223 0.250 0.000 2.072 205 L HA -0.193 4.147 4.340 -0.000 0.000 0.205 205 L C 2.301 179.247 176.870 0.127 0.000 1.079 205 L CA 1.415 56.363 54.840 0.181 0.000 0.752 205 L CB -0.681 41.485 42.059 0.178 0.000 0.906 205 L HN 0.164 nan 8.230 nan 0.000 0.436 206 T N -0.598 114.021 114.554 0.108 0.000 2.746 206 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 206 T C 1.880 176.604 174.700 0.040 0.000 1.039 206 T CA 1.151 63.287 62.100 0.059 0.000 1.142 206 T CB -0.164 68.723 68.868 0.032 0.000 0.866 206 T HN 0.262 nan 8.240 nan 0.000 0.444 207 R N 1.034 121.552 120.500 0.031 0.000 2.341 207 R HA 0.034 4.374 4.340 -0.000 0.000 0.213 207 R C 0.719 177.058 176.300 0.064 0.000 1.082 207 R CA 0.792 56.912 56.100 0.033 0.000 1.017 207 R CB -0.135 30.180 30.300 0.026 0.000 0.860 207 R HN 0.371 nan 8.270 nan 0.000 0.473 208 N N 0.089 118.835 118.700 0.078 0.000 2.235 208 N HA 0.034 4.774 4.740 -0.000 0.000 0.231 208 N C -0.908 174.636 175.510 0.056 0.000 1.177 208 N CA -0.177 52.917 53.050 0.073 0.000 0.874 208 N CB 0.907 39.449 38.487 0.093 0.000 1.097 208 N HN -0.045 nan 8.380 nan 0.000 0.518 209 Q N 0.086 119.915 119.800 0.048 0.000 2.451 209 Q HA -0.176 4.164 4.340 -0.000 0.000 0.305 209 Q C -0.931 175.093 176.000 0.041 0.000 1.345 209 Q CA 0.774 56.599 55.803 0.038 0.000 0.854 209 Q CB -1.593 27.162 28.738 0.028 0.000 1.162 209 Q HN 0.502 nan 8.270 nan 0.000 0.440 210 I N 0.252 120.854 120.570 0.054 0.000 2.608 210 I HA 0.338 4.508 4.170 -0.000 0.000 0.295 210 I C 0.064 176.219 176.117 0.064 0.000 1.049 210 I CA -0.850 60.483 61.300 0.054 0.000 1.063 210 I CB 2.069 40.106 38.000 0.061 0.000 1.248 210 I HN 0.088 nan 8.210 nan 0.000 0.424 211 Q N 6.230 126.062 119.800 0.053 0.000 2.325 211 Q HA 0.381 4.721 4.340 -0.000 0.000 0.270 211 Q C -2.426 173.609 176.000 0.059 0.000 1.020 211 Q CA -1.882 53.959 55.803 0.062 0.000 0.785 211 Q CB 2.190 30.951 28.738 0.038 0.000 1.259 211 Q HN 0.331 nan 8.270 nan 0.000 0.452 212 P HA -0.061 nan 4.420 nan 0.000 0.262 212 P C 0.414 177.734 177.300 0.034 0.000 1.182 212 P CA 0.456 63.586 63.100 0.051 0.000 0.761 212 P CB 0.580 32.328 31.700 0.081 0.000 0.795 213 I N -0.449 120.127 120.570 0.009 0.000 3.564 213 I HA 0.385 4.555 4.170 -0.000 0.000 0.294 213 I C 0.447 176.564 176.117 0.000 0.000 1.289 213 I CA 0.021 61.324 61.300 0.005 0.000 1.325 213 I CB -0.052 37.946 38.000 -0.002 0.000 1.039 213 I HN 0.257 nan 8.210 nan 0.000 0.474 214 A N 1.407 124.227 122.820 -0.000 0.000 2.597 214 A HA 0.682 5.002 4.320 -0.000 0.000 0.292 214 A C -1.113 176.473 177.584 0.004 0.000 1.057 214 A CA -0.523 51.511 52.037 -0.004 0.000 0.674 214 A CB 1.262 20.248 19.000 -0.023 0.000 1.278 214 A HN 0.357 nan 8.150 nan 0.000 0.416 215 E N 1.384 121.592 120.200 0.014 0.000 2.466 215 E HA 0.423 4.773 4.350 -0.000 0.000 0.308 215 E C -0.984 175.629 176.600 0.021 0.000 0.933 215 E CA -0.619 55.800 56.400 0.032 0.000 0.800 215 E CB 0.723 30.484 29.700 0.101 0.000 1.434 215 E HN 0.654 nan 8.360 nan 0.000 0.389 216 R N 2.581 123.082 120.500 0.003 0.000 2.856 216 R HA 0.505 4.845 4.340 -0.000 0.000 0.258 216 R C -0.516 175.778 176.300 -0.010 0.000 1.066 216 R CA -0.879 55.216 56.100 -0.008 0.000 1.045 216 R CB 1.306 31.592 30.300 -0.023 0.000 1.178 216 R HN 0.592 nan 8.270 nan 0.000 0.499 217 E N 0.040 120.222 120.200 -0.030 0.000 2.199 217 E HA 0.474 4.824 4.350 -0.000 0.000 0.265 217 E C -0.735 175.818 176.600 -0.078 0.000 0.882 217 E CA -0.568 55.794 56.400 -0.063 0.000 0.759 217 E CB 1.762 31.419 29.700 -0.071 0.000 1.148 217 E HN 0.731 nan 8.360 nan 0.000 0.412 218 G N 1.999 110.731 108.800 -0.114 0.000 2.828 218 G HA2 0.254 4.214 3.960 -0.000 0.000 0.244 218 G HA3 0.254 4.214 3.960 -0.000 0.000 0.244 218 G C -0.255 174.537 174.900 -0.179 0.000 1.365 218 G CA -0.255 44.788 45.100 -0.095 0.000 1.041 218 G HN 0.677 nan 8.290 nan 0.000 0.560 219 D N -3.452 116.878 120.400 -0.117 0.000 2.620 219 D HA 0.089 4.729 4.640 -0.000 0.000 0.260 219 D C 0.494 176.830 176.300 0.060 0.000 1.367 219 D CA -0.743 53.173 54.000 -0.140 0.000 0.805 219 D CB -0.547 40.242 40.800 -0.018 0.000 1.096 219 D HN 0.739 nan 8.370 nan 0.000 0.488 220 W N -0.082 121.243 121.300 0.041 0.000 0.780 220 W HA -0.287 4.373 4.660 0.000 0.000 0.224 220 W C 0.566 177.118 176.519 0.056 0.000 0.943 220 W CA 0.364 57.740 57.345 0.051 0.000 0.351 220 W CB -1.614 27.871 29.460 0.042 0.000 1.941 220 W HN 0.200 nan 8.180 nan 0.000 1.132 221 S N 1.175 117.040 115.700 0.275 0.000 2.584 221 S HA 0.682 5.152 4.470 -0.000 0.000 0.273 221 S C 0.987 175.673 174.600 0.142 0.000 1.311 221 S CA -0.013 58.292 58.200 0.175 0.000 1.034 221 S CB 1.883 65.160 63.200 0.128 0.000 0.939 221 S HN 0.619 nan 8.310 nan 0.000 0.513 222 A N 2.941 125.825 122.820 0.107 0.000 1.972 222 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 222 A C 2.043 179.688 177.584 0.102 0.000 1.169 222 A CA 1.776 53.863 52.037 0.083 0.000 0.635 222 A CB -0.872 18.140 19.000 0.020 0.000 0.810 222 A HN 0.897 nan 8.150 nan 0.000 0.446 223 M N 0.960 120.614 119.600 0.090 0.000 2.117 223 M HA -0.124 4.356 4.480 -0.000 0.000 0.262 223 M C 2.348 178.745 176.300 0.162 0.000 1.065 223 M CA 2.228 57.602 55.300 0.122 0.000 1.114 223 M CB -0.629 32.018 32.600 0.078 0.000 1.361 223 M HN 0.563 nan 8.290 nan 0.000 0.408 224 S N -0.991 114.776 115.700 0.113 0.000 2.368 224 S HA -0.042 4.428 4.470 -0.000 0.000 0.225 224 S C 2.201 176.849 174.600 0.080 0.000 1.030 224 S CA 1.179 59.428 58.200 0.081 0.000 0.999 224 S CB -1.734 61.498 63.200 0.054 0.000 0.844 224 S HN 0.552 nan 8.310 nan 0.000 0.459 225 G N 0.577 109.440 108.800 0.105 0.000 2.422 225 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.218 225 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.218 225 G C 1.194 176.153 174.900 0.099 0.000 1.146 225 G CA 0.843 45.999 45.100 0.093 0.000 0.769 225 G HN 0.532 nan 8.290 nan 0.000 0.547 226 F N 1.156 121.104 119.950 -0.003 0.000 2.084 226 F HA 0.011 4.538 4.527 -0.000 0.000 0.296 226 F C 2.925 178.719 175.800 -0.010 0.000 1.111 226 F CA 1.873 59.866 58.000 -0.012 0.000 1.224 226 F CB -0.342 38.648 39.000 -0.016 0.000 0.991 226 F HN 0.183 nan 8.300 nan 0.000 0.471 227 Q N -0.250 119.527 119.800 -0.039 0.000 2.050 227 Q HA -0.230 4.110 4.340 -0.000 0.000 0.202 227 Q C 2.278 178.186 176.000 -0.154 0.000 0.980 227 Q CA 1.764 57.486 55.803 -0.135 0.000 0.840 227 Q CB -0.301 28.450 28.738 0.022 0.000 0.898 227 Q HN 0.421 nan 8.270 nan 0.000 0.424 228 Q N -0.263 119.488 119.800 -0.082 0.000 2.050 228 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 228 Q C 2.104 178.041 176.000 -0.105 0.000 0.980 228 Q CA 1.679 57.438 55.803 -0.074 0.000 0.840 228 Q CB -0.521 28.194 28.738 -0.040 0.000 0.898 228 Q HN 0.379 nan 8.270 nan 0.000 0.424 229 T N 0.993 115.472 114.554 -0.125 0.000 2.962 229 T HA -0.042 4.308 4.350 -0.000 0.000 0.270 229 T C 1.740 176.326 174.700 -0.190 0.000 1.088 229 T CA 0.662 62.684 62.100 -0.131 0.000 1.127 229 T CB 0.030 68.837 68.868 -0.102 0.000 0.883 229 T HN 0.094 nan 8.240 nan 0.000 0.493 230 M N 1.030 120.449 119.600 -0.301 0.000 2.160 230 M HA 0.046 4.526 4.480 -0.000 0.000 0.264 230 M C 2.324 178.513 176.300 -0.184 0.000 1.073 230 M CA 1.356 56.465 55.300 -0.320 0.000 1.142 230 M CB -0.992 31.297 32.600 -0.519 0.000 1.358 230 M HN 0.290 nan 8.290 nan 0.000 0.422 231 Q N -0.404 119.305 119.800 -0.153 0.000 2.096 231 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 231 Q C 2.089 178.042 176.000 -0.077 0.000 0.982 231 Q CA 1.914 57.660 55.803 -0.095 0.000 0.850 231 Q CB -0.341 28.352 28.738 -0.074 0.000 0.901 231 Q HN 0.497 nan 8.270 nan 0.000 0.422 232 M N 0.533 120.085 119.600 -0.080 0.000 2.065 232 M HA -0.217 4.263 4.480 -0.000 0.000 0.259 232 M C 1.848 178.112 176.300 -0.059 0.000 1.069 232 M CA 1.632 56.895 55.300 -0.062 0.000 1.110 232 M CB -0.025 32.537 32.600 -0.063 0.000 1.328 232 M HN 0.215 nan 8.290 nan 0.000 0.405 233 L N 0.311 121.491 121.223 -0.073 0.000 2.141 233 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 233 L C 2.009 178.847 176.870 -0.053 0.000 1.094 233 L CA 0.774 55.578 54.840 -0.061 0.000 0.763 233 L CB -0.932 41.084 42.059 -0.071 0.000 0.908 233 L HN 0.404 nan 8.230 nan 0.000 0.437 234 N N 0.239 118.902 118.700 -0.062 0.000 2.396 234 N HA -0.137 4.603 4.740 -0.000 0.000 0.180 234 N C 1.221 176.709 175.510 -0.036 0.000 1.028 234 N CA 0.892 53.913 53.050 -0.048 0.000 0.893 234 N CB -0.000 38.455 38.487 -0.054 0.000 0.967 234 N HN 0.460 nan 8.380 nan 0.000 0.440 235 E N -0.233 119.945 120.200 -0.037 0.000 2.494 235 E HA 0.129 4.479 4.350 -0.000 0.000 0.193 235 E C 0.852 177.438 176.600 -0.024 0.000 1.074 235 E CA 0.054 56.437 56.400 -0.028 0.000 0.867 235 E CB 0.007 29.690 29.700 -0.028 0.000 0.924 235 E HN 0.341 nan 8.360 nan 0.000 0.502 236 G N 1.656 110.441 108.800 -0.025 0.000 2.184 236 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.264 236 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.264 236 G C 0.367 175.255 174.900 -0.019 0.000 0.975 236 G CA 0.010 45.098 45.100 -0.020 0.000 0.642 236 G HN 0.307 nan 8.290 nan 0.000 0.536 237 I N 1.351 121.907 120.570 -0.023 0.000 2.347 237 I HA 0.392 4.562 4.170 -0.000 0.000 0.294 237 I C 0.340 176.442 176.117 -0.025 0.000 1.090 237 I CA -0.204 61.083 61.300 -0.022 0.000 1.314 237 I CB 1.347 39.333 38.000 -0.023 0.000 1.423 237 I HN -0.002 nan 8.210 nan 0.000 0.503 238 V N 9.878 129.780 119.914 -0.019 0.000 2.305 238 V HA 0.483 4.603 4.120 -0.000 0.000 0.275 238 V C -1.887 174.199 176.094 -0.013 0.000 1.020 238 V CA -1.527 60.761 62.300 -0.019 0.000 0.811 238 V CB 1.389 33.203 31.823 -0.015 0.000 1.031 238 V HN 0.553 nan 8.190 nan 0.000 0.439 239 P HA 0.295 nan 4.420 nan 0.000 0.277 239 P C 0.445 177.744 177.300 -0.001 0.000 1.276 239 P CA 0.217 63.307 63.100 -0.016 0.000 0.788 239 P CB 1.091 32.766 31.700 -0.042 0.000 1.114 240 T N -4.498 110.070 114.554 0.025 0.000 3.044 240 T HA 0.587 4.937 4.350 -0.000 0.000 0.260 240 T C 0.366 175.047 174.700 -0.031 0.000 1.019 240 T CA 0.040 62.191 62.100 0.084 0.000 0.921 240 T CB -0.169 68.835 68.868 0.227 0.000 1.053 240 T HN 0.714 nan 8.240 nan 0.000 0.533 241 A N 0.901 123.626 122.820 -0.158 0.000 2.594 241 A HA 0.749 5.069 4.320 -0.000 0.000 0.296 241 A C -1.470 175.981 177.584 -0.221 0.000 1.061 241 A CA -0.973 50.866 52.037 -0.331 0.000 0.689 241 A CB 1.273 19.828 19.000 -0.741 0.000 1.280 241 A HN 0.327 nan 8.150 nan 0.000 0.406 242 M N 1.641 121.117 119.600 -0.208 0.000 2.457 242 M HA 0.510 4.990 4.480 -0.000 0.000 0.300 242 M C -1.411 174.741 176.300 -0.247 0.000 1.141 242 M CA -0.283 54.895 55.300 -0.204 0.000 0.901 242 M CB 2.190 34.709 32.600 -0.136 0.000 1.687 242 M HN 0.563 nan 8.290 nan 0.000 0.449 243 L N 3.378 124.350 121.223 -0.419 0.000 2.287 243 L HA 0.679 5.019 4.340 -0.000 0.000 0.287 243 L C -0.944 175.610 176.870 -0.526 0.000 1.022 243 L CA -0.867 53.623 54.840 -0.583 0.000 0.814 243 L CB 1.544 42.836 42.059 -1.278 0.000 1.217 243 L HN 0.402 nan 8.230 nan 0.000 0.420 244 V N 1.914 121.796 119.914 -0.053 0.000 2.628 244 V HA 0.381 4.501 4.120 -0.000 0.000 0.306 244 V C 0.923 177.335 176.094 0.530 0.000 1.045 244 V CA -0.450 61.959 62.300 0.182 0.000 0.905 244 V CB 1.607 33.519 31.823 0.149 0.000 0.997 244 V HN 0.886 nan 8.190 nan 0.000 0.436 245 A N 3.513 126.686 122.820 0.587 0.000 2.070 245 A HA -0.012 4.308 4.320 -0.000 0.000 0.220 245 A C 0.849 178.745 177.584 0.519 0.000 1.159 245 A CA 1.846 54.169 52.037 0.476 0.000 0.656 245 A CB -0.573 18.582 19.000 0.258 0.000 0.800 245 A HN 1.089 nan 8.150 nan 0.000 0.453 246 N N -2.779 116.220 118.700 0.500 0.000 2.961 246 N HA 0.109 4.849 4.740 -0.000 0.000 0.245 246 N C -0.919 174.781 175.510 0.317 0.000 1.404 246 N CA -0.215 53.089 53.050 0.423 0.000 0.880 246 N CB 0.064 38.781 38.487 0.384 0.000 1.461 246 N HN -0.161 nan 8.380 nan 0.000 0.510 247 D N 0.443 120.987 120.400 0.239 0.000 2.149 247 D HA -0.143 4.497 4.640 -0.000 0.000 0.198 247 D C 1.309 177.789 176.300 0.300 0.000 0.990 247 D CA 1.714 55.854 54.000 0.232 0.000 0.839 247 D CB 0.110 40.971 40.800 0.101 0.000 0.948 247 D HN 0.628 nan 8.370 nan 0.000 0.460 248 Q N -0.361 119.573 119.800 0.223 0.000 2.084 248 Q HA -0.044 4.296 4.340 -0.000 0.000 0.202 248 Q C 2.320 178.419 176.000 0.165 0.000 0.978 248 Q CA 1.029 56.944 55.803 0.187 0.000 0.844 248 Q CB -0.067 28.755 28.738 0.141 0.000 0.898 248 Q HN 0.325 nan 8.270 nan 0.000 0.426 249 M N -0.283 119.443 119.600 0.209 0.000 2.175 249 M HA -0.099 4.381 4.480 -0.000 0.000 0.264 249 M C 2.339 178.723 176.300 0.139 0.000 1.063 249 M CA 1.164 56.568 55.300 0.173 0.000 1.119 249 M CB -0.276 32.441 32.600 0.194 0.000 1.377 249 M HN 0.244 nan 8.290 nan 0.000 0.415 250 A N 0.669 123.592 122.820 0.171 0.000 1.940 250 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 250 A C 2.112 179.746 177.584 0.084 0.000 1.176 250 A CA 1.488 53.612 52.037 0.145 0.000 0.631 250 A CB -0.830 18.290 19.000 0.200 0.000 0.814 250 A HN 0.449 nan 8.150 nan 0.000 0.446 251 L N 0.059 121.299 121.223 0.028 0.000 1.989 251 L HA -0.068 4.272 4.340 -0.000 0.000 0.211 251 L C 2.439 179.251 176.870 -0.096 0.000 1.071 251 L CA 2.501 57.195 54.840 -0.242 0.000 0.749 251 L CB -1.056 40.720 42.059 -0.471 0.000 0.890 251 L HN 0.300 nan 8.230 nan 0.000 0.431 252 G N -1.275 107.530 108.800 0.009 0.000 2.422 252 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 252 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 252 G C 1.591 176.594 174.900 0.173 0.000 1.146 252 G CA 0.868 46.041 45.100 0.121 0.000 0.769 252 G HN 0.668 nan 8.290 nan 0.000 0.547 253 A N 0.815 123.690 122.820 0.092 0.000 1.877 253 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 253 A C 2.469 180.087 177.584 0.056 0.000 1.186 253 A CA 1.889 53.960 52.037 0.056 0.000 0.620 253 A CB -0.407 18.611 19.000 0.031 0.000 0.822 253 A HN 0.375 nan 8.150 nan 0.000 0.443 254 M N -1.327 118.297 119.600 0.041 0.000 2.149 254 M HA -0.170 4.310 4.480 -0.000 0.000 0.261 254 M C 2.409 178.739 176.300 0.050 0.000 1.064 254 M CA 1.544 56.861 55.300 0.029 0.000 1.102 254 M CB -0.346 32.255 32.600 0.002 0.000 1.369 254 M HN 0.353 nan 8.290 nan 0.000 0.408 255 R N 0.592 121.140 120.500 0.081 0.000 2.070 255 R HA -0.117 4.223 4.340 -0.000 0.000 0.233 255 R C 2.198 178.654 176.300 0.261 0.000 1.137 255 R CA 1.898 58.074 56.100 0.127 0.000 0.945 255 R CB -0.526 29.822 30.300 0.080 0.000 0.845 255 R HN 0.408 nan 8.270 nan 0.000 0.430 256 A N 1.277 124.302 122.820 0.341 0.000 1.883 256 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 256 A C 2.320 179.931 177.584 0.044 0.000 1.186 256 A CA 1.523 53.627 52.037 0.112 0.000 0.624 256 A CB -0.611 18.272 19.000 -0.196 0.000 0.822 256 A HN 0.330 nan 8.150 nan 0.000 0.444 257 I N -0.463 120.127 120.570 0.032 0.000 2.127 257 I HA -0.271 3.899 4.170 -0.000 0.000 0.241 257 I C 2.643 178.778 176.117 0.028 0.000 1.075 257 I CA 1.954 63.263 61.300 0.014 0.000 1.334 257 I CB -0.807 37.199 38.000 0.011 0.000 1.040 257 I HN 0.290 nan 8.210 nan 0.000 0.405 258 T N 0.063 114.643 114.554 0.044 0.000 2.708 258 T HA -0.179 4.171 4.350 -0.000 0.000 0.266 258 T C 1.564 176.292 174.700 0.046 0.000 1.037 258 T CA 1.232 63.356 62.100 0.039 0.000 1.146 258 T CB -0.310 68.579 68.868 0.034 0.000 0.865 258 T HN 0.404 nan 8.240 nan 0.000 0.435 259 E N 0.952 121.199 120.200 0.078 0.000 2.516 259 E HA 0.041 4.391 4.350 -0.000 0.000 0.199 259 E C 1.500 178.134 176.600 0.057 0.000 1.069 259 E CA 0.183 56.633 56.400 0.083 0.000 0.876 259 E CB 0.030 29.823 29.700 0.155 0.000 0.843 259 E HN 0.286 nan 8.360 nan 0.000 0.530 260 S N -0.894 114.828 115.700 0.036 0.000 2.540 260 S HA 0.176 4.646 4.470 -0.000 0.000 0.218 260 S C 1.244 175.851 174.600 0.011 0.000 0.977 260 S CA 0.426 58.634 58.200 0.014 0.000 0.918 260 S CB 1.090 64.287 63.200 -0.005 0.000 0.806 260 S HN 0.493 nan 8.310 nan 0.000 0.496 261 G N 1.277 110.086 108.800 0.016 0.000 2.175 261 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.244 261 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.244 261 G C -0.053 174.853 174.900 0.011 0.000 0.982 261 G CA -0.195 44.913 45.100 0.012 0.000 0.641 261 G HN 0.426 nan 8.290 nan 0.000 0.527 262 L N 0.326 121.555 121.223 0.011 0.000 2.344 262 L HA 0.629 4.969 4.340 -0.000 0.000 0.272 262 L C 0.809 177.688 176.870 0.015 0.000 1.035 262 L CA -1.089 53.757 54.840 0.011 0.000 0.807 262 L CB 1.204 43.266 42.059 0.006 0.000 1.237 262 L HN 0.048 nan 8.230 nan 0.000 0.442 263 R N 1.471 121.980 120.500 0.016 0.000 2.207 263 R HA 0.347 4.687 4.340 -0.000 0.000 0.334 263 R C -0.809 175.504 176.300 0.022 0.000 1.013 263 R CA -0.745 55.367 56.100 0.019 0.000 0.858 263 R CB 1.318 31.629 30.300 0.019 0.000 1.094 263 R HN 0.296 nan 8.270 nan 0.000 0.457 264 V N 3.563 123.492 119.914 0.024 0.000 2.617 264 V HA 0.050 4.170 4.120 -0.000 0.000 0.304 264 V C 1.467 177.580 176.094 0.032 0.000 1.040 264 V CA 1.873 64.189 62.300 0.026 0.000 1.149 264 V CB 0.521 32.363 31.823 0.031 0.000 0.914 264 V HN 1.170 nan 8.190 nan 0.000 0.487 265 G N 4.716 113.536 108.800 0.034 0.000 4.686 265 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.235 265 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.235 265 G C 1.129 176.063 174.900 0.057 0.000 1.589 265 G CA 0.431 45.559 45.100 0.047 0.000 1.172 265 G HN 1.321 nan 8.290 nan 0.000 0.660 266 A N 0.021 122.866 122.820 0.043 0.000 1.908 266 A HA 0.097 4.417 4.320 -0.000 0.000 0.218 266 A C 1.932 179.541 177.584 0.042 0.000 1.181 266 A CA 2.773 54.833 52.037 0.038 0.000 0.627 266 A CB -0.453 18.562 19.000 0.026 0.000 0.818 266 A HN 0.554 nan 8.150 nan 0.000 0.445 267 D N -1.280 119.142 120.400 0.037 0.000 2.566 267 D HA 0.222 4.862 4.640 -0.000 0.000 0.253 267 D C 0.379 176.705 176.300 0.043 0.000 0.992 267 D CA 0.635 54.655 54.000 0.034 0.000 0.940 267 D CB 0.214 41.026 40.800 0.020 0.000 1.095 267 D HN 0.369 nan 8.370 nan 0.000 0.480 268 I N 1.308 121.894 120.570 0.027 0.000 2.448 268 I HA 0.152 4.321 4.170 -0.000 0.000 0.281 268 I C -0.275 175.832 176.117 -0.017 0.000 1.027 268 I CA -0.349 60.953 61.300 0.003 0.000 1.111 268 I CB 1.999 39.990 38.000 -0.014 0.000 1.236 268 I HN -0.276 nan 8.210 nan 0.000 0.452 269 S N 4.258 119.923 115.700 -0.058 0.000 2.593 269 S HA 0.536 5.006 4.470 -0.000 0.000 0.269 269 S C -0.073 174.466 174.600 -0.103 0.000 1.334 269 S CA -0.407 57.742 58.200 -0.085 0.000 1.015 269 S CB 1.516 64.601 63.200 -0.192 0.000 0.912 269 S HN 0.358 nan 8.310 nan 0.000 0.541 270 V N 2.142 122.029 119.914 -0.045 0.000 2.888 270 V HA 0.541 4.661 4.120 -0.000 0.000 0.309 270 V C -0.882 175.215 176.094 0.004 0.000 1.114 270 V CA -0.674 61.608 62.300 -0.030 0.000 0.940 270 V CB 2.165 33.995 31.823 0.011 0.000 1.021 270 V HN 0.627 nan 8.190 nan 0.000 0.426 271 V N 2.489 122.405 119.914 0.003 0.000 2.638 271 V HA 0.871 4.991 4.120 -0.000 0.000 0.306 271 V C 0.541 176.695 176.094 0.100 0.000 1.052 271 V CA 0.035 62.359 62.300 0.041 0.000 0.885 271 V CB 1.763 33.609 31.823 0.039 0.000 0.999 271 V HN 1.023 nan 8.190 nan 0.000 0.424 272 G N 2.024 110.894 108.800 0.118 0.000 2.795 272 G HA2 0.656 4.616 3.960 -0.000 0.000 0.267 272 G HA3 0.656 4.616 3.960 -0.000 0.000 0.267 272 G C -2.023 173.028 174.900 0.250 0.000 1.362 272 G CA -0.520 44.699 45.100 0.198 0.000 1.048 272 G HN 0.495 nan 8.290 nan 0.000 0.547 273 Y N -0.828 119.553 120.300 0.135 0.000 2.441 273 Y HA 0.443 4.993 4.550 -0.000 0.000 0.334 273 Y C -0.011 175.919 175.900 0.049 0.000 1.061 273 Y CA -0.254 57.907 58.100 0.101 0.000 1.032 273 Y CB 2.265 40.837 38.460 0.187 0.000 1.266 273 Y HN 0.682 nan 8.280 nan 0.000 0.441 274 D N 1.269 121.650 120.400 -0.031 0.000 1.666 274 D HA -0.163 4.477 4.640 -0.000 0.000 0.260 274 D C -0.387 175.809 176.300 -0.172 0.000 0.616 274 D CA 1.341 55.320 54.000 -0.035 0.000 1.213 274 D CB -0.859 40.044 40.800 0.171 0.000 1.442 274 D HN 0.625 nan 8.370 nan 0.000 0.790 275 D N 0.827 121.149 120.400 -0.130 0.000 2.737 275 D HA -0.131 4.509 4.640 -0.000 0.000 0.243 275 D C -0.155 176.090 176.300 -0.093 0.000 1.109 275 D CA 1.507 55.416 54.000 -0.151 0.000 0.702 275 D CB -1.429 39.252 40.800 -0.198 0.000 1.068 275 D HN 0.493 nan 8.370 nan 0.000 0.432 276 T N -2.506 112.007 114.554 -0.068 0.000 2.795 276 T HA 0.157 4.507 4.350 -0.000 0.000 0.314 276 T C 1.473 176.119 174.700 -0.091 0.000 1.069 276 T CA -0.133 61.943 62.100 -0.041 0.000 1.071 276 T CB 1.108 69.840 68.868 -0.227 0.000 0.988 276 T HN 0.089 nan 8.240 nan 0.000 0.543 277 E N 1.025 121.208 120.200 -0.029 0.000 2.070 277 E HA -0.168 4.182 4.350 -0.000 0.000 0.197 277 E C 1.805 178.343 176.600 -0.103 0.000 1.004 277 E CA 1.691 58.066 56.400 -0.041 0.000 0.805 277 E CB -0.359 29.350 29.700 0.014 0.000 0.744 277 E HN 0.703 nan 8.360 nan 0.000 0.451 278 D N 0.232 120.559 120.400 -0.122 0.000 2.178 278 D HA -0.123 4.517 4.640 -0.000 0.000 0.201 278 D C 2.051 178.082 176.300 -0.449 0.000 0.980 278 D CA 1.417 55.331 54.000 -0.143 0.000 0.842 278 D CB -0.447 40.355 40.800 0.005 0.000 0.948 278 D HN 0.163 nan 8.370 nan 0.000 0.472 279 S N 0.426 115.724 115.700 -0.670 0.000 2.420 279 S HA -0.218 4.252 4.470 -0.000 0.000 0.237 279 S C 1.923 176.176 174.600 -0.579 0.000 1.023 279 S CA 1.584 59.162 58.200 -1.038 0.000 0.991 279 S CB -0.654 62.197 63.200 -0.582 0.000 0.792 279 S HN 0.292 nan 8.310 nan 0.000 0.488 280 S N -0.661 114.852 115.700 -0.310 0.000 2.555 280 S HA 0.085 4.555 4.470 -0.000 0.000 0.230 280 S C 1.185 175.725 174.600 -0.100 0.000 0.978 280 S CA 0.407 58.508 58.200 -0.165 0.000 0.934 280 S CB -0.881 62.254 63.200 -0.109 0.000 0.766 280 S HN 0.639 nan 8.310 nan 0.000 0.533 281 C N 1.385 120.626 119.300 -0.098 0.000 2.976 281 C HA 0.503 4.963 4.460 -0.000 0.000 0.274 281 C C -0.229 174.862 174.990 0.169 0.000 1.487 281 C CA -1.165 57.868 59.018 0.025 0.000 1.789 281 C CB -1.637 26.122 27.740 0.031 0.000 2.771 281 C HN 0.459 nan 8.230 nan 0.000 0.551 282 Y N 1.381 121.678 120.300 -0.006 0.000 2.281 282 Y HA 0.400 4.950 4.550 -0.000 0.000 0.337 282 Y C 0.741 176.642 175.900 0.001 0.000 1.304 282 Y CA -0.918 57.181 58.100 -0.002 0.000 1.465 282 Y CB 0.344 38.805 38.460 0.002 0.000 1.350 282 Y HN 0.043 nan 8.280 nan 0.000 0.575 283 I N 4.788 125.445 120.570 0.146 0.000 2.347 283 I HA 0.228 4.398 4.170 -0.000 0.000 0.283 283 I C -2.309 173.847 176.117 0.065 0.000 1.058 283 I CA -2.196 59.150 61.300 0.077 0.000 1.202 283 I CB 0.119 38.140 38.000 0.036 0.000 1.386 283 I HN 0.286 nan 8.210 nan 0.000 0.475 284 P HA 0.462 nan 4.420 nan 0.000 0.280 284 P C -2.852 174.510 177.300 0.104 0.000 1.272 284 P CA -2.181 60.964 63.100 0.075 0.000 0.819 284 P CB 0.286 32.018 31.700 0.053 0.000 1.122 285 P HA -0.047 nan 4.420 nan 0.000 0.259 285 P C -0.167 177.156 177.300 0.039 0.000 1.163 285 P CA 0.266 63.391 63.100 0.040 0.000 0.760 285 P CB -0.004 31.699 31.700 0.005 0.000 0.762 286 L N 5.255 126.492 121.223 0.022 0.000 2.361 286 L HA 0.182 4.522 4.340 -0.000 0.000 0.278 286 L C 0.061 176.916 176.870 -0.026 0.000 1.113 286 L CA 0.648 55.508 54.840 0.033 0.000 0.849 286 L CB -0.089 42.011 42.059 0.067 0.000 1.155 286 L HN 0.259 nan 8.230 nan 0.000 0.452 287 T N 4.355 118.905 114.554 -0.006 0.000 2.870 287 T HA 0.418 4.768 4.350 -0.000 0.000 0.300 287 T C 0.125 174.790 174.700 -0.058 0.000 0.989 287 T CA 0.147 62.218 62.100 -0.049 0.000 1.139 287 T CB 0.518 69.369 68.868 -0.028 0.000 0.920 287 T HN 0.851 nan 8.240 nan 0.000 0.537 288 T N 2.057 116.544 114.554 -0.112 0.000 2.731 288 T HA 0.557 4.907 4.350 -0.000 0.000 0.300 288 T C -1.665 172.906 174.700 -0.216 0.000 1.283 288 T CA -0.786 61.242 62.100 -0.121 0.000 1.005 288 T CB 0.863 69.667 68.868 -0.107 0.000 1.420 288 T HN 0.288 nan 8.240 nan 0.000 0.503 289 I N 2.985 123.358 120.570 -0.329 0.000 2.339 289 I HA 0.411 4.581 4.170 -0.000 0.000 0.290 289 I C 0.355 176.170 176.117 -0.503 0.000 0.994 289 I CA -0.714 60.286 61.300 -0.500 0.000 1.191 289 I CB 1.248 38.676 38.000 -0.953 0.000 1.343 289 I HN 0.641 nan 8.210 nan 0.000 0.458 290 K N 6.876 127.035 120.400 -0.401 0.000 2.312 290 K HA 0.220 4.540 4.320 -0.000 0.000 0.287 290 K C -0.489 175.774 176.600 -0.561 0.000 1.062 290 K CA -0.240 55.808 56.287 -0.399 0.000 0.934 290 K CB 0.630 32.960 32.500 -0.282 0.000 1.027 290 K HN 0.558 nan 8.250 nan 0.000 0.478 291 Q N 3.589 122.927 119.800 -0.770 0.000 2.413 291 Q HA 0.057 4.397 4.340 -0.000 0.000 0.258 291 Q C -1.248 174.008 176.000 -1.240 0.000 1.037 291 Q CA -0.659 54.325 55.803 -1.366 0.000 0.764 291 Q CB 1.427 29.238 28.738 -1.546 0.000 1.217 291 Q HN 0.540 nan 8.270 nan 0.000 0.490 292 D N 2.840 122.837 120.400 -0.671 0.000 2.441 292 D HA 0.009 4.649 4.640 -0.000 0.000 0.243 292 D C 0.186 176.509 176.300 0.038 0.000 1.257 292 D CA 0.077 53.937 54.000 -0.232 0.000 1.027 292 D CB -0.050 40.736 40.800 -0.024 0.000 1.084 292 D HN 0.442 nan 8.370 nan 0.000 0.514 293 F N 1.867 121.904 119.950 0.144 0.000 2.216 293 F HA -0.163 4.364 4.527 -0.000 0.000 0.300 293 F C 2.429 178.294 175.800 0.109 0.000 1.085 293 F CA 0.324 58.428 58.000 0.174 0.000 1.326 293 F CB 0.034 39.065 39.000 0.053 0.000 1.027 293 F HN 0.217 nan 8.300 nan 0.000 0.497 294 R N 0.301 120.936 120.500 0.224 0.000 2.083 294 R HA -0.171 4.169 4.340 -0.000 0.000 0.237 294 R C 2.232 178.595 176.300 0.105 0.000 1.137 294 R CA 1.110 57.287 56.100 0.128 0.000 0.951 294 R CB -1.370 28.978 30.300 0.080 0.000 0.851 294 R HN 0.309 nan 8.270 nan 0.000 0.434 295 L N 1.148 122.438 121.223 0.111 0.000 2.042 295 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 295 L C 2.216 179.116 176.870 0.049 0.000 1.076 295 L CA 1.427 56.313 54.840 0.077 0.000 0.749 295 L CB -0.710 41.405 42.059 0.094 0.000 0.893 295 L HN 0.117 nan 8.230 nan 0.000 0.432 296 L N -0.239 121.036 121.223 0.086 0.000 2.017 296 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 296 L C 2.335 179.209 176.870 0.006 0.000 1.073 296 L CA 2.232 57.055 54.840 -0.029 0.000 0.745 296 L CB -1.501 40.563 42.059 0.009 0.000 0.894 296 L HN 0.291 nan 8.230 nan 0.000 0.432 297 G N -1.289 107.546 108.800 0.059 0.000 2.418 297 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 297 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 297 G C 1.468 176.374 174.900 0.010 0.000 1.158 297 G CA 0.694 45.812 45.100 0.029 0.000 0.771 297 G HN 0.506 nan 8.290 nan 0.000 0.545 298 Q N 0.457 120.268 119.800 0.018 0.000 2.030 298 Q HA -0.134 4.206 4.340 -0.000 0.000 0.204 298 Q C 2.524 178.521 176.000 -0.005 0.000 0.986 298 Q CA 2.208 58.015 55.803 0.007 0.000 0.843 298 Q CB -0.850 27.895 28.738 0.013 0.000 0.904 298 Q HN 0.405 nan 8.270 nan 0.000 0.420 299 T N 0.824 115.370 114.554 -0.012 0.000 2.746 299 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 299 T C 2.124 176.808 174.700 -0.027 0.000 1.039 299 T CA 1.433 63.519 62.100 -0.024 0.000 1.142 299 T CB -0.236 68.606 68.868 -0.044 0.000 0.866 299 T HN 0.278 nan 8.240 nan 0.000 0.444 300 S N 0.914 116.596 115.700 -0.029 0.000 2.359 300 S HA -0.108 4.362 4.470 -0.000 0.000 0.224 300 S C 2.311 176.896 174.600 -0.024 0.000 1.035 300 S CA 0.974 59.156 58.200 -0.029 0.000 1.018 300 S CB -0.570 62.613 63.200 -0.029 0.000 0.876 300 S HN 0.278 nan 8.310 nan 0.000 0.448 301 V N 2.274 122.176 119.914 -0.020 0.000 2.270 301 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 301 V C 2.068 178.153 176.094 -0.016 0.000 1.043 301 V CA 1.967 64.256 62.300 -0.019 0.000 1.014 301 V CB -0.862 30.951 31.823 -0.015 0.000 0.645 301 V HN 0.342 nan 8.190 nan 0.000 0.447 302 D N -0.263 120.129 120.400 -0.013 0.000 2.133 302 D HA -0.221 4.419 4.640 -0.000 0.000 0.195 302 D C 2.278 178.571 176.300 -0.010 0.000 0.997 302 D CA 1.620 55.613 54.000 -0.011 0.000 0.840 302 D CB -0.288 40.506 40.800 -0.009 0.000 0.947 302 D HN 0.276 nan 8.370 nan 0.000 0.452 303 R N 0.095 120.588 120.500 -0.012 0.000 2.075 303 R HA -0.042 4.298 4.340 -0.000 0.000 0.232 303 R C 2.092 178.388 176.300 -0.008 0.000 1.126 303 R CA 0.704 56.798 56.100 -0.009 0.000 0.963 303 R CB -0.681 29.613 30.300 -0.011 0.000 0.858 303 R HN 0.163 nan 8.270 nan 0.000 0.435 304 L N 0.258 121.473 121.223 -0.013 0.000 2.131 304 L HA -0.041 4.299 4.340 -0.000 0.000 0.210 304 L C 1.778 178.641 176.870 -0.012 0.000 1.092 304 L CA 1.601 56.432 54.840 -0.015 0.000 0.759 304 L CB -0.225 41.818 42.059 -0.027 0.000 0.903 304 L HN 0.284 nan 8.230 nan 0.000 0.435 305 L N -1.378 119.838 121.223 -0.011 0.000 2.072 305 L HA -0.194 4.146 4.340 -0.000 0.000 0.205 305 L C 2.580 179.447 176.870 -0.005 0.000 1.079 305 L CA 1.170 56.004 54.840 -0.009 0.000 0.752 305 L CB -0.598 41.456 42.059 -0.009 0.000 0.906 305 L HN 0.327 nan 8.230 nan 0.000 0.436 306 Q N 0.113 119.911 119.800 -0.004 0.000 2.061 306 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 306 Q C 2.369 178.369 176.000 0.001 0.000 0.984 306 Q CA 1.482 57.284 55.803 -0.001 0.000 0.846 306 Q CB -0.249 28.488 28.738 -0.001 0.000 0.902 306 Q HN 0.477 nan 8.270 nan 0.000 0.421 307 L N -0.086 121.138 121.223 0.002 0.000 2.012 307 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 307 L C 2.594 179.467 176.870 0.005 0.000 1.073 307 L CA 0.998 55.842 54.840 0.007 0.000 0.748 307 L CB -0.518 41.547 42.059 0.010 0.000 0.891 307 L HN 0.198 nan 8.230 nan 0.000 0.431 308 S N -0.740 114.961 115.700 0.001 0.000 2.419 308 S HA -0.216 4.254 4.470 -0.000 0.000 0.235 308 S C 1.587 176.187 174.600 0.001 0.000 1.019 308 S CA 1.275 59.474 58.200 -0.001 0.000 0.982 308 S CB -0.107 63.090 63.200 -0.005 0.000 0.789 308 S HN 0.456 nan 8.310 nan 0.000 0.490 309 Q N -0.228 119.572 119.800 0.001 0.000 2.225 309 Q HA 0.275 4.615 4.340 -0.000 0.000 0.222 309 Q C 1.024 177.026 176.000 0.003 0.000 0.887 309 Q CA 0.173 55.977 55.803 0.001 0.000 0.958 309 Q CB 0.112 28.850 28.738 0.000 0.000 1.058 309 Q HN 0.588 nan 8.270 nan 0.000 0.459 310 G N 1.530 110.333 108.800 0.004 0.000 2.296 310 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.282 310 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.282 310 G C 0.050 174.953 174.900 0.005 0.000 1.014 310 G CA 0.501 45.604 45.100 0.006 0.000 0.812 310 G HN 0.465 nan 8.290 nan 0.000 0.508 311 Q N -0.210 119.593 119.800 0.005 0.000 2.332 311 Q HA 0.542 4.882 4.340 -0.000 0.000 0.263 311 Q C 0.882 176.886 176.000 0.006 0.000 0.979 311 Q CA 0.108 55.914 55.803 0.004 0.000 0.885 311 Q CB 0.531 29.271 28.738 0.003 0.000 1.218 311 Q HN 0.711 nan 8.270 nan 0.000 0.405 312 A N 4.211 127.034 122.820 0.006 0.000 2.981 312 A HA 0.272 4.592 4.320 -0.000 0.000 0.280 312 A C 0.115 177.703 177.584 0.007 0.000 1.797 312 A CA -0.198 51.843 52.037 0.007 0.000 1.456 312 A CB -0.802 18.201 19.000 0.006 0.000 1.057 312 A HN 0.626 nan 8.150 nan 0.000 0.602 313 V N -1.345 118.574 119.914 0.008 0.000 2.967 313 V HA 0.281 4.401 4.120 -0.000 0.000 0.364 313 V C 0.046 176.148 176.094 0.013 0.000 1.373 313 V CA -0.925 61.380 62.300 0.008 0.000 1.193 313 V CB -0.482 31.345 31.823 0.006 0.000 1.236 313 V HN 0.392 nan 8.190 nan 0.000 0.582 314 K N 1.937 122.346 120.400 0.015 0.000 2.276 314 K HA 0.681 5.001 4.320 -0.000 0.000 0.259 314 K C 0.858 177.469 176.600 0.019 0.000 1.001 314 K CA 1.247 57.547 56.287 0.021 0.000 0.927 314 K CB 1.084 33.595 32.500 0.019 0.000 0.969 314 K HN 1.002 nan 8.250 nan 0.000 0.490 315 G N 1.032 109.847 108.800 0.024 0.000 2.384 315 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.204 315 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.204 315 G C -1.020 173.895 174.900 0.026 0.000 1.237 315 G CA -0.514 44.598 45.100 0.020 0.000 1.060 315 G HN 0.671 nan 8.290 nan 0.000 0.514 316 N N 0.493 119.205 118.700 0.020 0.000 2.362 316 N HA 0.519 5.259 4.740 -0.000 0.000 0.298 316 N C -0.687 174.832 175.510 0.016 0.000 1.048 316 N CA -0.223 52.842 53.050 0.024 0.000 0.858 316 N CB 1.961 40.465 38.487 0.027 0.000 1.218 316 N HN 0.805 nan 8.380 nan 0.000 0.488 317 Q N 2.985 122.791 119.800 0.009 0.000 2.365 317 Q HA 0.429 4.768 4.340 -0.000 0.000 0.269 317 Q C -1.557 174.433 176.000 -0.017 0.000 1.061 317 Q CA -0.798 55.001 55.803 -0.007 0.000 0.816 317 Q CB 1.422 30.149 28.738 -0.019 0.000 1.325 317 Q HN 0.463 nan 8.270 nan 0.000 0.446 318 L N 3.555 124.769 121.223 -0.015 0.000 2.322 318 L HA 0.426 4.766 4.340 -0.000 0.000 0.281 318 L C -1.031 175.822 176.870 -0.029 0.000 1.014 318 L CA -0.472 54.360 54.840 -0.013 0.000 0.815 318 L CB 1.479 43.540 42.059 0.004 0.000 1.247 318 L HN 0.619 nan 8.230 nan 0.000 0.421 319 L N 6.437 127.624 121.223 -0.059 0.000 2.325 319 L HA 0.613 4.953 4.340 -0.000 0.000 0.279 319 L C -1.924 175.030 176.870 0.141 0.000 1.054 319 L CA -1.876 52.942 54.840 -0.037 0.000 0.804 319 L CB 1.003 42.874 42.059 -0.313 0.000 1.200 319 L HN 0.433 nan 8.230 nan 0.000 0.436 320 P HA 0.293 nan 4.420 nan 0.000 0.272 320 P C -0.949 176.432 177.300 0.135 0.000 1.240 320 P CA -0.113 63.048 63.100 0.103 0.000 0.791 320 P CB 1.328 33.055 31.700 0.045 0.000 0.978 321 V N -2.503 117.425 119.914 0.022 0.000 3.182 321 V HA 0.921 5.041 4.120 -0.000 0.000 0.308 321 V C -0.650 175.373 176.094 -0.118 0.000 1.240 321 V CA -0.907 61.335 62.300 -0.097 0.000 1.063 321 V CB 1.494 33.235 31.823 -0.137 0.000 1.076 321 V HN 0.875 nan 8.190 nan 0.000 0.446 322 S N 0.747 116.339 115.700 -0.179 0.000 2.588 322 S HA 0.746 5.216 4.470 -0.000 0.000 0.269 322 S C -1.374 173.112 174.600 -0.191 0.000 1.157 322 S CA -0.703 57.406 58.200 -0.152 0.000 0.824 322 S CB 1.587 64.715 63.200 -0.122 0.000 1.126 322 S HN 1.856 nan 8.310 nan 0.000 0.464 323 L N 1.862 122.985 121.223 -0.167 0.000 2.292 323 L HA 0.719 5.059 4.340 -0.000 0.000 0.284 323 L C -1.061 175.697 176.870 -0.188 0.000 1.065 323 L CA -0.222 54.499 54.840 -0.198 0.000 0.806 323 L CB 1.170 43.105 42.059 -0.208 0.000 1.175 323 L HN 0.629 nan 8.230 nan 0.000 0.431 324 V N 5.769 125.565 119.914 -0.197 0.000 2.293 324 V HA 0.334 4.454 4.120 -0.000 0.000 0.275 324 V C 0.190 176.186 176.094 -0.162 0.000 1.021 324 V CA -0.823 61.381 62.300 -0.161 0.000 0.815 324 V CB 0.587 32.319 31.823 -0.151 0.000 1.025 324 V HN 0.669 nan 8.190 nan 0.000 0.448 325 K N 4.334 124.644 120.400 -0.150 0.000 2.383 325 K HA 0.435 4.755 4.320 -0.000 0.000 0.286 325 K C 0.070 176.633 176.600 -0.061 0.000 1.051 325 K CA -0.112 56.100 56.287 -0.124 0.000 0.974 325 K CB 1.266 33.719 32.500 -0.080 0.000 0.968 325 K HN 0.508 nan 8.250 nan 0.000 0.475 326 R N 1.325 121.802 120.500 -0.037 0.000 2.893 326 R HA 0.283 4.623 4.340 -0.000 0.000 0.108 326 R C 0.514 176.825 176.300 0.018 0.000 0.889 326 R CA -0.340 55.750 56.100 -0.016 0.000 0.627 326 R CB 0.313 30.595 30.300 -0.030 0.000 0.778 326 R HN 0.192 nan 8.270 nan 0.000 0.360 327 K N 0.181 120.597 120.400 0.026 0.000 2.373 327 K HA 0.140 4.460 4.320 -0.000 0.000 0.200 327 K C 1.057 177.689 176.600 0.052 0.000 1.054 327 K CA 0.677 56.988 56.287 0.040 0.000 1.065 327 K CB 0.970 33.491 32.500 0.035 0.000 0.886 327 K HN 0.663 nan 8.250 nan 0.000 0.546 328 T N -0.692 113.895 114.554 0.056 0.000 3.160 328 T HA -0.040 4.310 4.350 -0.000 0.000 0.257 328 T C 1.174 175.911 174.700 0.061 0.000 1.147 328 T CA 0.827 62.962 62.100 0.058 0.000 1.064 328 T CB -0.388 68.518 68.868 0.062 0.000 0.949 328 T HN 0.127 nan 8.240 nan 0.000 0.526 329 T N -0.325 114.283 114.554 0.091 0.000 3.448 329 T HA 0.573 4.923 4.350 -0.000 0.000 0.271 329 T C -0.190 174.579 174.700 0.116 0.000 1.002 329 T CA -0.731 61.440 62.100 0.118 0.000 0.995 329 T CB -0.394 68.606 68.868 0.220 0.000 1.153 329 T HN 0.285 nan 8.240 nan 0.000 0.510 330 L N 1.749 123.023 121.223 0.084 0.000 2.334 330 L HA 0.796 5.136 4.340 -0.000 0.000 0.273 330 L C 0.605 177.504 176.870 0.049 0.000 1.013 330 L CA -0.512 54.365 54.840 0.063 0.000 0.816 330 L CB 1.556 43.645 42.059 0.051 0.000 1.278 330 L HN 0.693 nan 8.230 nan 0.000 0.431 331 A N 0.000 122.838 122.820 0.030 0.000 2.254 331 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 331 A CA 0.000 52.046 52.037 0.015 0.000 0.836 331 A CB 0.000 19.011 19.000 0.018 0.000 0.831 331 A HN 0.000 nan 8.150 nan 0.000 0.486