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 3h1i_1_R DATA FIRST_RESID 1 DATA SEQUENCE VHNDVTVPDF SAYRREDVMD ATTSSQTSSE DRKGFSYLVT ATACVATAYA DATA SEQUENCE AKNVVTQFIS SLSASADVLA LSKIEIKLSD IPEGKNVAFK WRGKPLFVRH DATA SEQUENCE RTQAEINQEA EVDVSKLRDP QHDLDRVKKP EWVILVGVCT HLGcVPIANS DATA SEQUENCE GDFGGYYCPc HGSHYDASGR IRKGPAPYNL EVPTYQFVGD DLVVVG 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.146 176.094 0.087 0.000 1.182 1 V CA 0.000 62.343 62.300 0.072 0.000 1.235 1 V CB 0.000 31.868 31.823 0.076 0.000 1.184 2 H N 0.362 119.434 119.070 0.003 0.000 2.539 2 H HA 0.296 4.852 4.556 0.000 0.000 0.267 2 H C 0.839 176.170 175.328 0.004 0.000 0.982 2 H CA 0.995 57.045 56.048 0.004 0.000 1.146 2 H CB -0.169 29.596 29.762 0.005 0.000 1.382 2 H HN 0.687 nan 8.280 nan 0.000 0.577 3 N N 1.097 119.531 118.700 -0.444 0.000 2.376 3 N HA -0.071 4.669 4.740 0.000 0.000 0.177 3 N C 0.048 175.450 175.510 -0.181 0.000 1.024 3 N CA 0.505 53.307 53.050 -0.414 0.000 0.893 3 N CB 0.194 38.504 38.487 -0.294 0.000 0.980 3 N HN 0.353 nan 8.380 nan 0.000 0.439 4 D N 0.809 121.146 120.400 -0.106 0.000 2.352 4 D HA 0.095 4.735 4.640 0.000 0.000 0.236 4 D C -0.170 176.108 176.300 -0.037 0.000 1.148 4 D CA 0.185 54.152 54.000 -0.056 0.000 0.844 4 D CB 0.389 41.170 40.800 -0.032 0.000 0.933 4 D HN -0.068 nan 8.370 nan 0.000 0.507 5 V N 0.708 120.597 119.914 -0.041 0.000 2.495 5 V HA 0.532 4.652 4.120 0.000 0.000 0.298 5 V C 0.236 176.321 176.094 -0.014 0.000 1.031 5 V CA -0.617 61.675 62.300 -0.013 0.000 0.871 5 V CB 1.983 33.817 31.823 0.018 0.000 0.988 5 V HN 0.105 nan 8.190 nan 0.000 0.432 6 T N 0.924 115.472 114.554 -0.010 0.000 2.909 6 T HA 0.625 4.975 4.350 0.000 0.000 0.299 6 T C -0.681 174.016 174.700 -0.005 0.000 1.073 6 T CA -0.772 61.323 62.100 -0.008 0.000 0.999 6 T CB 1.757 70.614 68.868 -0.019 0.000 1.098 6 T HN 0.220 nan 8.240 nan 0.000 0.477 7 V N 3.723 123.644 119.914 0.011 0.000 2.415 7 V HA 0.234 4.354 4.120 0.000 0.000 0.267 7 V C -1.533 174.531 176.094 -0.050 0.000 1.042 7 V CA -1.021 61.294 62.300 0.024 0.000 1.000 7 V CB -0.309 31.568 31.823 0.091 0.000 1.015 7 V HN 0.811 nan 8.190 nan 0.000 0.478 8 P HA -0.019 nan 4.420 nan 0.000 0.273 8 P C -0.389 176.725 177.300 -0.311 0.000 1.248 8 P CA -0.261 62.687 63.100 -0.254 0.000 0.817 8 P CB 0.321 31.809 31.700 -0.352 0.000 0.995 9 D N -0.502 119.745 120.400 -0.254 0.000 2.325 9 D HA 0.124 4.764 4.640 0.000 0.000 0.251 9 D C -0.442 175.750 176.300 -0.180 0.000 1.196 9 D CA 0.170 54.081 54.000 -0.148 0.000 0.866 9 D CB -0.385 40.372 40.800 -0.072 0.000 1.101 9 D HN 0.197 nan 8.370 nan 0.000 0.476 10 F N 1.898 121.907 119.950 0.098 0.000 2.647 10 F HA 0.099 4.626 4.527 0.000 0.000 0.300 10 F C 2.114 178.004 175.800 0.149 0.000 1.106 10 F CA -0.363 57.744 58.000 0.177 0.000 1.313 10 F CB 0.522 39.601 39.000 0.131 0.000 1.007 10 F HN 0.307 nan 8.300 nan 0.000 0.536 11 S N 0.571 116.390 115.700 0.198 0.000 2.368 11 S HA -0.242 4.228 4.470 0.000 0.000 0.225 11 S C 2.488 177.119 174.600 0.052 0.000 1.030 11 S CA 1.227 59.490 58.200 0.106 0.000 0.999 11 S CB -0.347 62.877 63.200 0.040 0.000 0.844 11 S HN 0.481 nan 8.310 nan 0.000 0.459 12 A N 0.108 122.907 122.820 -0.034 0.000 2.042 12 A HA -0.180 4.140 4.320 0.000 0.000 0.222 12 A C 1.621 178.956 177.584 -0.415 0.000 1.167 12 A CA 1.821 53.682 52.037 -0.294 0.000 0.649 12 A CB -0.671 18.021 19.000 -0.513 0.000 0.809 12 A HN 0.699 nan 8.150 nan 0.000 0.457 13 Y N -1.984 118.386 120.300 0.116 0.000 2.430 13 Y HA 0.288 4.838 4.550 0.000 0.000 0.254 13 Y C 1.086 177.014 175.900 0.047 0.000 1.088 13 Y CA -0.661 57.488 58.100 0.082 0.000 1.267 13 Y CB 0.143 38.660 38.460 0.094 0.000 1.204 13 Y HN 0.045 nan 8.280 nan 0.000 0.515 14 R N 1.939 122.562 120.500 0.205 0.000 2.697 14 R HA 0.072 4.412 4.340 0.000 0.000 0.265 14 R C 0.169 176.510 176.300 0.068 0.000 1.009 14 R CA 0.048 56.217 56.100 0.115 0.000 1.099 14 R CB 0.353 30.716 30.300 0.106 0.000 0.965 14 R HN 0.152 nan 8.270 nan 0.000 0.428 15 R N 1.744 122.270 120.500 0.044 0.000 2.594 15 R HA -0.077 4.263 4.340 0.000 0.000 0.272 15 R C 1.237 177.544 176.300 0.012 0.000 1.074 15 R CA -0.155 55.959 56.100 0.024 0.000 1.105 15 R CB 0.474 30.782 30.300 0.013 0.000 1.008 15 R HN 0.740 nan 8.270 nan 0.000 0.472 16 E N 1.548 121.747 120.200 -0.001 0.000 2.108 16 E HA -0.287 4.063 4.350 0.000 0.000 0.203 16 E C 0.478 177.072 176.600 -0.009 0.000 1.022 16 E CA 1.809 58.204 56.400 -0.009 0.000 0.823 16 E CB 0.121 29.807 29.700 -0.023 0.000 0.744 16 E HN 0.488 nan 8.360 nan 0.000 0.456 17 D N -0.371 120.020 120.400 -0.015 0.000 2.378 17 D HA -0.086 4.554 4.640 0.000 0.000 0.222 17 D C 0.804 177.100 176.300 -0.005 0.000 0.980 17 D CA 0.816 54.807 54.000 -0.014 0.000 0.907 17 D CB 0.519 41.306 40.800 -0.022 0.000 0.899 17 D HN 0.206 nan 8.370 nan 0.000 0.527 18 V N -1.965 117.951 119.914 0.003 0.000 2.771 18 V HA 0.355 4.475 4.120 0.000 0.000 0.355 18 V C 0.795 176.902 176.094 0.022 0.000 1.289 18 V CA -0.383 61.923 62.300 0.010 0.000 1.231 18 V CB 0.542 32.370 31.823 0.009 0.000 1.396 18 V HN -0.181 nan 8.190 nan 0.000 0.628 19 M N 0.699 120.310 119.600 0.019 0.000 2.492 19 M HA 0.472 4.952 4.480 0.000 0.000 0.255 19 M C 0.494 176.807 176.300 0.022 0.000 1.139 19 M CA 0.809 56.124 55.300 0.026 0.000 1.096 19 M CB 0.410 33.022 32.600 0.019 0.000 1.360 19 M HN 0.500 nan 8.290 nan 0.000 0.480 20 D N 0.465 120.873 120.400 0.014 0.000 2.347 20 D HA 0.377 5.017 4.640 0.000 0.000 0.235 20 D C 0.522 176.830 176.300 0.014 0.000 1.149 20 D CA 0.065 54.072 54.000 0.011 0.000 0.850 20 D CB 1.412 42.215 40.800 0.005 0.000 1.061 20 D HN 0.285 nan 8.370 nan 0.000 0.487 21 A N 3.059 125.889 122.820 0.016 0.000 2.276 21 A HA 0.006 4.326 4.320 0.000 0.000 0.205 21 A C 1.323 178.914 177.584 0.012 0.000 1.234 21 A CA 1.183 53.231 52.037 0.017 0.000 0.797 21 A CB -0.584 18.427 19.000 0.018 0.000 0.769 21 A HN 0.569 nan 8.150 nan 0.000 0.491 22 T N -4.692 109.868 114.554 0.009 0.000 3.209 22 T HA 0.281 4.631 4.350 0.000 0.000 0.295 22 T C 0.026 174.728 174.700 0.004 0.000 0.977 22 T CA 0.343 62.447 62.100 0.006 0.000 0.922 22 T CB -0.077 68.793 68.868 0.004 0.000 1.152 22 T HN 0.138 nan 8.240 nan 0.000 0.527 23 T N 1.386 115.942 114.554 0.005 0.000 2.879 23 T HA 0.540 4.890 4.350 0.000 0.000 0.290 23 T C -0.236 174.466 174.700 0.003 0.000 0.993 23 T CA -0.644 61.458 62.100 0.002 0.000 0.975 23 T CB 1.661 70.529 68.868 0.000 0.000 0.981 23 T HN 0.150 nan 8.240 nan 0.000 0.439 24 S N 2.531 118.232 115.700 0.002 0.000 2.670 24 S HA -0.000 4.470 4.470 0.000 0.000 0.308 24 S C 1.756 176.355 174.600 -0.001 0.000 1.232 24 S CA 0.030 58.231 58.200 0.001 0.000 1.126 24 S CB -0.254 62.946 63.200 0.000 0.000 0.897 24 S HN 0.839 nan 8.310 nan 0.000 0.508 25 S N 5.000 120.700 115.700 -0.000 0.000 2.383 25 S HA -0.181 4.290 4.470 0.000 0.000 0.229 25 S C 1.787 176.383 174.600 -0.007 0.000 1.030 25 S CA 0.789 58.987 58.200 -0.004 0.000 1.002 25 S CB -0.454 62.744 63.200 -0.002 0.000 0.829 25 S HN 0.817 nan 8.310 nan 0.000 0.467 26 Q N 1.409 121.205 119.800 -0.006 0.000 2.224 26 Q HA -0.194 4.147 4.340 0.000 0.000 0.213 26 Q C 2.607 178.602 176.000 -0.008 0.000 0.998 26 Q CA 2.439 58.238 55.803 -0.007 0.000 0.895 26 Q CB -1.512 27.224 28.738 -0.003 0.000 0.926 26 Q HN 0.975 nan 8.270 nan 0.000 0.417 27 T N -1.690 112.860 114.554 -0.007 0.000 2.770 27 T HA -0.054 4.296 4.350 0.000 0.000 0.263 27 T C 1.760 176.454 174.700 -0.011 0.000 1.039 27 T CA 1.232 63.327 62.100 -0.008 0.000 1.142 27 T CB -0.396 68.468 68.868 -0.007 0.000 0.868 27 T HN 0.303 nan 8.240 nan 0.000 0.435 28 S N 1.673 117.365 115.700 -0.013 0.000 2.763 28 S HA 0.229 4.699 4.470 0.000 0.000 0.237 28 S C 1.717 176.304 174.600 -0.022 0.000 0.966 28 S CA 0.118 58.307 58.200 -0.018 0.000 1.017 28 S CB -0.609 62.579 63.200 -0.018 0.000 0.780 28 S HN 0.698 nan 8.310 nan 0.000 0.476 29 S N 1.941 117.627 115.700 -0.022 0.000 2.370 29 S HA 0.014 4.484 4.470 0.000 0.000 0.214 29 S C 1.671 176.247 174.600 -0.040 0.000 1.033 29 S CA 0.141 58.321 58.200 -0.032 0.000 0.941 29 S CB -0.657 62.526 63.200 -0.029 0.000 0.886 29 S HN 0.430 nan 8.310 nan 0.000 0.521 30 E N 1.888 122.071 120.200 -0.028 0.000 2.233 30 E HA -0.285 4.065 4.350 0.000 0.000 0.210 30 E C 1.555 178.142 176.600 -0.022 0.000 1.046 30 E CA 2.108 58.495 56.400 -0.022 0.000 0.844 30 E CB -0.673 29.023 29.700 -0.007 0.000 0.741 30 E HN 0.706 nan 8.360 nan 0.000 0.465 31 D N -0.199 120.189 120.400 -0.019 0.000 2.085 31 D HA -0.047 4.593 4.640 0.000 0.000 0.199 31 D C 2.107 178.405 176.300 -0.003 0.000 0.981 31 D CA 0.811 54.804 54.000 -0.010 0.000 0.834 31 D CB -0.106 40.679 40.800 -0.024 0.000 0.992 31 D HN 0.033 nan 8.370 nan 0.000 0.457 32 R N 0.633 121.120 120.500 -0.021 0.000 2.139 32 R HA -0.142 4.198 4.340 0.000 0.000 0.243 32 R C 1.956 178.230 176.300 -0.044 0.000 1.145 32 R CA 1.180 57.273 56.100 -0.011 0.000 0.976 32 R CB -0.048 30.234 30.300 -0.030 0.000 0.866 32 R HN 0.193 nan 8.270 nan 0.000 0.449 33 K N -0.841 119.475 120.400 -0.140 0.000 2.098 33 K HA 0.029 4.349 4.320 0.000 0.000 0.203 33 K C 2.225 178.660 176.600 -0.276 0.000 1.051 33 K CA 0.886 56.947 56.287 -0.377 0.000 0.957 33 K CB -0.161 32.056 32.500 -0.473 0.000 0.738 33 K HN 0.234 nan 8.250 nan 0.000 0.447 34 G N 1.756 110.514 108.800 -0.071 0.000 2.513 34 G HA2 -0.313 3.647 3.960 0.000 0.000 0.219 34 G HA3 -0.313 3.647 3.960 0.000 0.000 0.219 34 G C 1.281 176.265 174.900 0.141 0.000 1.160 34 G CA 0.932 46.066 45.100 0.057 0.000 0.767 34 G HN 0.178 nan 8.290 nan 0.000 0.571 35 F N 2.024 121.955 119.950 -0.031 0.000 1.990 35 F HA -0.068 4.459 4.527 0.000 0.000 0.294 35 F C 3.016 178.827 175.800 0.019 0.000 1.177 35 F CA 1.755 59.752 58.000 -0.005 0.000 1.167 35 F CB -0.888 38.101 39.000 -0.019 0.000 0.971 35 F HN 0.178 nan 8.300 nan 0.000 0.483 36 S N -0.228 115.443 115.700 -0.048 0.000 2.393 36 S HA -0.329 4.141 4.470 0.000 0.000 0.234 36 S C 2.077 176.690 174.600 0.020 0.000 1.064 36 S CA 2.062 60.181 58.200 -0.135 0.000 1.088 36 S CB -1.245 61.927 63.200 -0.047 0.000 0.939 36 S HN 0.564 nan 8.310 nan 0.000 0.448 37 Y N 0.323 120.579 120.300 -0.072 0.000 2.224 37 Y HA -0.151 4.399 4.550 0.000 0.000 0.289 37 Y C 2.480 178.335 175.900 -0.076 0.000 1.146 37 Y CA 0.453 58.518 58.100 -0.057 0.000 1.182 37 Y CB -0.228 38.221 38.460 -0.019 0.000 0.983 37 Y HN 0.222 nan 8.280 nan 0.000 0.524 38 L N -0.185 121.088 121.223 0.084 0.000 1.989 38 L HA -0.198 4.142 4.340 0.000 0.000 0.211 38 L C 2.196 179.023 176.870 -0.072 0.000 1.071 38 L CA 1.435 56.283 54.840 0.013 0.000 0.749 38 L CB -0.965 41.117 42.059 0.037 0.000 0.890 38 L HN -0.049 nan 8.230 nan 0.000 0.431 39 V N -0.554 119.239 119.914 -0.203 0.000 2.231 39 V HA -0.383 3.737 4.120 0.000 0.000 0.248 39 V C 2.485 178.516 176.094 -0.106 0.000 1.054 39 V CA 2.463 64.637 62.300 -0.209 0.000 1.015 39 V CB -1.378 30.257 31.823 -0.314 0.000 0.638 39 V HN 0.578 nan 8.190 nan 0.000 0.444 40 T N 0.316 114.824 114.554 -0.076 0.000 2.607 40 T HA -0.270 4.080 4.350 0.000 0.000 0.267 40 T C 2.067 176.735 174.700 -0.055 0.000 1.049 40 T CA 2.095 64.163 62.100 -0.054 0.000 1.162 40 T CB -0.658 68.185 68.868 -0.042 0.000 0.863 40 T HN 0.611 nan 8.240 nan 0.000 0.424 41 A N 1.100 123.891 122.820 -0.048 0.000 1.903 41 A HA -0.228 4.092 4.320 0.000 0.000 0.219 41 A C 2.564 180.129 177.584 -0.032 0.000 1.191 41 A CA 2.596 54.608 52.037 -0.041 0.000 0.638 41 A CB -1.469 17.519 19.000 -0.020 0.000 0.823 41 A HN 0.527 nan 8.150 nan 0.000 0.451 42 T N 0.152 114.687 114.554 -0.032 0.000 2.674 42 T HA -0.041 4.309 4.350 0.000 0.000 0.265 42 T C 2.261 176.945 174.700 -0.026 0.000 1.039 42 T CA 1.919 64.002 62.100 -0.028 0.000 1.150 42 T CB -0.661 68.186 68.868 -0.034 0.000 0.864 42 T HN 0.699 nan 8.240 nan 0.000 0.427 43 A N 0.728 123.527 122.820 -0.034 0.000 1.940 43 A HA -0.240 4.080 4.320 0.000 0.000 0.221 43 A C 2.729 180.303 177.584 -0.018 0.000 1.190 43 A CA 2.034 54.055 52.037 -0.027 0.000 0.647 43 A CB -1.550 17.430 19.000 -0.035 0.000 0.821 43 A HN 0.661 nan 8.150 nan 0.000 0.457 44 C N -1.549 117.737 119.300 -0.023 0.000 2.413 44 C HA -0.088 4.372 4.460 0.000 0.000 0.277 44 C C 2.729 177.718 174.990 -0.001 0.000 1.228 44 C CA 1.086 60.093 59.018 -0.018 0.000 1.731 44 C CB -1.420 26.302 27.740 -0.029 0.000 2.042 44 C HN 0.498 nan 8.230 nan 0.000 0.468 45 V N 1.630 121.544 119.914 0.000 0.000 2.252 45 V HA -0.291 3.829 4.120 0.000 0.000 0.249 45 V C 2.668 178.789 176.094 0.045 0.000 1.056 45 V CA 2.375 64.685 62.300 0.017 0.000 1.022 45 V CB -1.526 30.298 31.823 0.003 0.000 0.641 45 V HN 0.643 nan 8.190 nan 0.000 0.445 46 A N -0.028 122.809 122.820 0.028 0.000 1.848 46 A HA -0.339 3.981 4.320 0.000 0.000 0.217 46 A C 2.369 180.003 177.584 0.083 0.000 1.220 46 A CA 3.284 55.352 52.037 0.051 0.000 0.645 46 A CB -1.554 17.458 19.000 0.019 0.000 0.842 46 A HN 0.495 nan 8.150 nan 0.000 0.451 47 T N 0.369 114.946 114.554 0.038 0.000 2.564 47 T HA -0.266 4.084 4.350 0.000 0.000 0.264 47 T C 2.115 176.827 174.700 0.021 0.000 1.100 47 T CA 3.028 65.140 62.100 0.019 0.000 1.171 47 T CB -1.066 67.801 68.868 -0.002 0.000 0.863 47 T HN 0.882 nan 8.240 nan 0.000 0.430 48 A N 0.976 123.810 122.820 0.024 0.000 1.870 48 A HA -0.282 4.038 4.320 0.000 0.000 0.219 48 A C 1.986 179.583 177.584 0.021 0.000 1.286 48 A CA 2.703 54.751 52.037 0.018 0.000 0.682 48 A CB -1.590 17.429 19.000 0.033 0.000 0.844 48 A HN 0.659 nan 8.150 nan 0.000 0.460 49 Y N 0.564 120.842 120.300 -0.036 0.000 2.040 49 Y HA -0.234 4.316 4.550 0.000 0.000 0.275 49 Y C 2.722 178.593 175.900 -0.048 0.000 1.171 49 Y CA 2.177 60.254 58.100 -0.038 0.000 1.123 49 Y CB -0.916 37.525 38.460 -0.032 0.000 0.963 49 Y HN 0.419 nan 8.280 nan 0.000 0.493 50 A N 0.802 123.586 122.820 -0.060 0.000 1.852 50 A HA -0.264 4.056 4.320 0.000 0.000 0.217 50 A C 2.518 179.957 177.584 -0.243 0.000 1.215 50 A CA 3.010 54.952 52.037 -0.159 0.000 0.641 50 A CB -1.864 17.123 19.000 -0.022 0.000 0.838 50 A HN 0.790 nan 8.150 nan 0.000 0.450 51 A N -0.452 122.277 122.820 -0.153 0.000 1.859 51 A HA -0.309 4.011 4.320 0.000 0.000 0.218 51 A C 2.187 179.656 177.584 -0.192 0.000 1.209 51 A CA 2.846 54.792 52.037 -0.152 0.000 0.639 51 A CB -0.769 18.175 19.000 -0.093 0.000 0.835 51 A HN 0.496 nan 8.150 nan 0.000 0.450 52 K N -0.031 120.263 120.400 -0.175 0.000 2.044 52 K HA -0.280 4.040 4.320 0.000 0.000 0.224 52 K C 1.776 178.241 176.600 -0.226 0.000 1.056 52 K CA 2.489 58.673 56.287 -0.173 0.000 0.962 52 K CB -0.910 31.496 32.500 -0.157 0.000 0.730 52 K HN 0.599 nan 8.250 nan 0.000 0.453 53 N N 0.414 118.909 118.700 -0.342 0.000 2.061 53 N HA -0.159 4.581 4.740 0.000 0.000 0.193 53 N C 1.998 177.332 175.510 -0.293 0.000 1.030 53 N CA 1.627 54.481 53.050 -0.325 0.000 0.856 53 N CB -0.483 37.741 38.487 -0.438 0.000 1.023 53 N HN 0.061 nan 8.380 nan 0.000 0.424 54 V N 1.254 120.962 119.914 -0.342 0.000 2.392 54 V HA -0.179 3.941 4.120 0.000 0.000 0.249 54 V C 2.451 178.274 176.094 -0.452 0.000 1.059 54 V CA 1.153 63.159 62.300 -0.490 0.000 1.051 54 V CB -0.394 31.133 31.823 -0.493 0.000 0.658 54 V HN 0.061 nan 8.190 nan 0.000 0.455 55 V N -0.445 119.319 119.914 -0.250 0.000 2.231 55 V HA -0.255 3.865 4.120 0.000 0.000 0.240 55 V C 2.529 178.574 176.094 -0.082 0.000 1.039 55 V CA 2.554 64.779 62.300 -0.125 0.000 0.998 55 V CB -1.194 30.579 31.823 -0.083 0.000 0.639 55 V HN 0.582 nan 8.190 nan 0.000 0.451 56 T N -0.100 114.396 114.554 -0.096 0.000 2.701 56 T HA -0.383 3.967 4.350 0.000 0.000 0.265 56 T C 1.756 176.432 174.700 -0.039 0.000 1.032 56 T CA 2.359 64.419 62.100 -0.066 0.000 1.158 56 T CB -0.348 68.467 68.868 -0.088 0.000 0.854 56 T HN 0.591 nan 8.240 nan 0.000 0.463 57 Q N -0.095 119.663 119.800 -0.070 0.000 1.858 57 Q HA 0.073 4.413 4.340 0.000 0.000 0.224 57 Q C 2.179 178.271 176.000 0.154 0.000 0.980 57 Q CA 1.269 57.071 55.803 -0.001 0.000 0.868 57 Q CB -0.495 28.190 28.738 -0.088 0.000 0.920 57 Q HN 0.518 nan 8.270 nan 0.000 0.427 58 F N 0.261 120.189 119.950 -0.036 0.000 2.176 58 F HA -0.295 4.232 4.527 0.000 0.000 0.301 58 F C 2.183 177.966 175.800 -0.029 0.000 1.071 58 F CA -0.016 57.966 58.000 -0.030 0.000 1.289 58 F CB -0.181 38.801 39.000 -0.030 0.000 1.028 58 F HN 0.196 nan 8.300 nan 0.000 0.494 59 I N 0.562 121.223 120.570 0.152 0.000 2.202 59 I HA -0.264 3.906 4.170 0.000 0.000 0.242 59 I C 2.631 178.775 176.117 0.046 0.000 1.091 59 I CA 1.695 63.037 61.300 0.071 0.000 1.368 59 I CB -0.989 37.031 38.000 0.033 0.000 1.058 59 I HN -0.007 nan 8.210 nan 0.000 0.410 60 S N -0.919 114.807 115.700 0.043 0.000 2.603 60 S HA -0.099 4.371 4.470 0.000 0.000 0.229 60 S C 2.081 176.698 174.600 0.027 0.000 0.972 60 S CA 0.797 59.012 58.200 0.025 0.000 0.935 60 S CB -0.859 62.351 63.200 0.017 0.000 0.769 60 S HN 0.472 nan 8.310 nan 0.000 0.536 61 S N 1.671 117.398 115.700 0.046 0.000 2.419 61 S HA -0.011 4.459 4.470 0.000 0.000 0.233 61 S C 1.676 176.274 174.600 -0.003 0.000 1.016 61 S CA 0.875 59.089 58.200 0.022 0.000 0.974 61 S CB -0.585 62.620 63.200 0.007 0.000 0.786 61 S HN 0.636 nan 8.310 nan 0.000 0.492 62 L N 0.965 122.188 121.223 -0.001 0.000 2.034 62 L HA 0.073 4.413 4.340 0.000 0.000 0.203 62 L C 1.759 178.622 176.870 -0.012 0.000 1.074 62 L CA 0.355 55.188 54.840 -0.011 0.000 0.748 62 L CB -1.202 40.852 42.059 -0.009 0.000 0.905 62 L HN 0.198 nan 8.230 nan 0.000 0.439 63 S N 0.325 116.020 115.700 -0.008 0.000 2.545 63 S HA -0.011 4.459 4.470 0.000 0.000 0.268 63 S C 0.536 175.127 174.600 -0.015 0.000 1.369 63 S CA -0.104 58.089 58.200 -0.012 0.000 1.001 63 S CB -0.018 63.178 63.200 -0.008 0.000 0.838 63 S HN 0.373 nan 8.310 nan 0.000 0.520 64 A N 1.943 124.752 122.820 -0.019 0.000 2.587 64 A HA 0.315 4.635 4.320 0.000 0.000 0.233 64 A C 0.924 178.498 177.584 -0.017 0.000 1.049 64 A CA 0.034 52.058 52.037 -0.021 0.000 0.754 64 A CB -0.291 18.694 19.000 -0.024 0.000 0.977 64 A HN 0.827 nan 8.150 nan 0.000 0.509 65 S N 1.515 117.204 115.700 -0.018 0.000 2.632 65 S HA 0.542 5.012 4.470 0.000 0.000 0.267 65 S C 1.331 175.923 174.600 -0.014 0.000 1.193 65 S CA -0.211 57.980 58.200 -0.015 0.000 1.003 65 S CB 0.961 64.151 63.200 -0.016 0.000 1.073 65 S HN 1.453 nan 8.310 nan 0.000 0.553 66 A N 0.506 123.319 122.820 -0.011 0.000 2.132 66 A HA 0.040 4.360 4.320 0.000 0.000 0.213 66 A C 1.555 179.132 177.584 -0.011 0.000 1.154 66 A CA 0.829 52.860 52.037 -0.010 0.000 0.753 66 A CB -0.656 18.340 19.000 -0.007 0.000 0.826 66 A HN 0.878 nan 8.150 nan 0.000 0.469 67 D N -0.116 120.277 120.400 -0.012 0.000 2.319 67 D HA 0.045 4.685 4.640 0.000 0.000 0.230 67 D C -0.224 176.067 176.300 -0.016 0.000 1.094 67 D CA 0.070 54.063 54.000 -0.012 0.000 0.856 67 D CB -0.120 40.673 40.800 -0.012 0.000 0.915 67 D HN 0.100 nan 8.370 nan 0.000 0.517 68 V N 2.311 122.214 119.914 -0.019 0.000 2.432 68 V HA 0.143 4.263 4.120 0.000 0.000 0.271 68 V C 1.056 177.135 176.094 -0.024 0.000 1.046 68 V CA -0.654 61.631 62.300 -0.024 0.000 0.945 68 V CB 1.059 32.865 31.823 -0.028 0.000 0.992 68 V HN 0.104 nan 8.190 nan 0.000 0.471 69 L N 4.241 125.448 121.223 -0.027 0.000 2.367 69 L HA 0.547 4.887 4.340 0.000 0.000 0.215 69 L C 0.591 177.442 176.870 -0.032 0.000 1.197 69 L CA 0.025 54.850 54.840 -0.025 0.000 0.836 69 L CB -0.029 42.015 42.059 -0.024 0.000 1.242 69 L HN 0.711 nan 8.230 nan 0.000 0.553 70 A N 0.436 123.239 122.820 -0.029 0.000 2.642 70 A HA 0.432 4.752 4.320 0.000 0.000 0.261 70 A C -0.579 176.995 177.584 -0.016 0.000 1.335 70 A CA -0.595 51.423 52.037 -0.032 0.000 1.073 70 A CB -0.441 18.545 19.000 -0.024 0.000 1.369 70 A HN 0.478 nan 8.150 nan 0.000 0.706 71 L N 0.699 121.911 121.223 -0.017 0.000 2.505 71 L HA 0.467 4.807 4.340 0.000 0.000 0.226 71 L C 1.821 178.724 176.870 0.055 0.000 1.211 71 L CA -0.015 54.835 54.840 0.017 0.000 0.828 71 L CB 0.585 42.661 42.059 0.028 0.000 1.331 71 L HN 0.779 nan 8.230 nan 0.000 0.513 72 S N -0.354 115.399 115.700 0.088 0.000 2.207 72 S HA 0.247 4.717 4.470 0.000 0.000 0.226 72 S C 0.029 174.757 174.600 0.214 0.000 1.286 72 S CA -0.374 57.893 58.200 0.112 0.000 1.004 72 S CB 0.373 63.618 63.200 0.074 0.000 0.907 72 S HN 0.552 nan 8.310 nan 0.000 0.443 73 K N -0.611 119.873 120.400 0.141 0.000 2.209 73 K HA 0.763 5.083 4.320 0.000 0.000 0.252 73 K C -1.005 175.552 176.600 -0.072 0.000 1.062 73 K CA -0.841 55.491 56.287 0.074 0.000 1.003 73 K CB 0.677 33.161 32.500 -0.027 0.000 1.495 73 K HN 0.589 nan 8.250 nan 0.000 0.641 74 I N 0.873 121.281 120.570 -0.270 0.000 2.702 74 I HA 0.115 4.285 4.170 0.000 0.000 0.287 74 I C -1.643 174.275 176.117 -0.332 0.000 1.342 74 I CA -0.299 60.816 61.300 -0.309 0.000 1.063 74 I CB 1.828 39.542 38.000 -0.476 0.000 1.331 74 I HN 0.565 nan 8.210 nan 0.000 0.427 75 E N 7.618 127.680 120.200 -0.229 0.000 2.283 75 E HA 0.547 4.897 4.350 0.000 0.000 0.278 75 E C -1.013 175.433 176.600 -0.256 0.000 1.027 75 E CA -0.456 55.810 56.400 -0.223 0.000 0.843 75 E CB 2.050 31.665 29.700 -0.141 0.000 1.062 75 E HN 0.421 nan 8.360 nan 0.000 0.401 76 I N 2.832 123.217 120.570 -0.308 0.000 2.500 76 I HA 0.166 4.336 4.170 0.000 0.000 0.286 76 I C -0.219 175.751 176.117 -0.245 0.000 1.063 76 I CA -0.771 60.332 61.300 -0.328 0.000 1.062 76 I CB 1.759 39.398 38.000 -0.601 0.000 1.223 76 I HN 0.288 nan 8.210 nan 0.000 0.435 77 K N 6.364 126.685 120.400 -0.132 0.000 2.382 77 K HA 0.202 4.522 4.320 0.000 0.000 0.286 77 K C 0.746 177.279 176.600 -0.112 0.000 1.062 77 K CA -0.133 56.095 56.287 -0.098 0.000 1.000 77 K CB 0.615 33.099 32.500 -0.026 0.000 0.954 77 K HN 0.689 nan 8.250 nan 0.000 0.470 78 L N 3.093 124.181 121.223 -0.225 0.000 2.549 78 L HA -0.144 4.196 4.340 0.000 0.000 0.229 78 L C 1.849 178.744 176.870 0.041 0.000 1.158 78 L CA 0.438 55.077 54.840 -0.336 0.000 0.842 78 L CB -0.153 41.423 42.059 -0.806 0.000 0.952 78 L HN 0.673 nan 8.230 nan 0.000 0.452 79 S N -0.297 115.434 115.700 0.052 0.000 2.357 79 S HA -0.153 4.317 4.470 0.000 0.000 0.221 79 S C 1.424 176.114 174.600 0.151 0.000 1.031 79 S CA 1.082 59.353 58.200 0.117 0.000 0.982 79 S CB -0.183 63.059 63.200 0.070 0.000 0.853 79 S HN 0.472 nan 8.310 nan 0.000 0.458 80 D N 1.338 121.812 120.400 0.124 0.000 2.292 80 D HA -0.117 4.523 4.640 0.000 0.000 0.205 80 D C 0.433 176.848 176.300 0.192 0.000 0.994 80 D CA 0.924 55.009 54.000 0.142 0.000 0.897 80 D CB -0.275 40.617 40.800 0.153 0.000 0.907 80 D HN 0.412 nan 8.370 nan 0.000 0.467 81 I N 2.568 123.298 120.570 0.266 0.000 2.442 81 I HA 0.181 4.351 4.170 0.000 0.000 0.279 81 I C -2.180 174.181 176.117 0.407 0.000 1.081 81 I CA -1.943 59.564 61.300 0.344 0.000 1.197 81 I CB 1.358 39.647 38.000 0.481 0.000 1.394 81 I HN -0.263 nan 8.210 nan 0.000 0.488 82 P HA 0.023 nan 4.420 nan 0.000 0.274 82 P C -0.171 177.262 177.300 0.222 0.000 1.260 82 P CA -0.248 63.023 63.100 0.285 0.000 0.793 82 P CB 0.899 32.673 31.700 0.124 0.000 1.048 83 E N -0.671 119.418 120.200 -0.186 0.000 2.392 83 E HA 0.271 4.621 4.350 0.000 0.000 0.264 83 E C 0.874 177.275 176.600 -0.331 0.000 1.024 83 E CA 0.532 56.448 56.400 -0.806 0.000 0.903 83 E CB -0.470 28.693 29.700 -0.896 0.000 0.963 83 E HN 0.780 nan 8.360 nan 0.000 0.432 84 G N 3.400 112.025 108.800 -0.293 0.000 2.141 84 G HA2 -0.272 3.688 3.960 0.000 0.000 0.231 84 G HA3 -0.272 3.688 3.960 0.000 0.000 0.231 84 G C 0.031 174.879 174.900 -0.086 0.000 0.984 84 G CA 0.523 45.527 45.100 -0.159 0.000 0.660 84 G HN 0.554 nan 8.290 nan 0.000 0.525 85 K N -0.652 119.724 120.400 -0.041 0.000 2.495 85 K HA 0.602 4.922 4.320 0.000 0.000 0.268 85 K C -1.189 175.449 176.600 0.064 0.000 1.008 85 K CA -0.814 55.477 56.287 0.007 0.000 0.882 85 K CB 1.477 33.995 32.500 0.031 0.000 1.443 85 K HN 0.147 nan 8.250 nan 0.000 0.447 86 N N 0.461 119.192 118.700 0.052 0.000 2.312 86 N HA 0.590 5.330 4.740 0.000 0.000 0.296 86 N C -1.947 173.638 175.510 0.125 0.000 1.193 86 N CA -0.489 52.620 53.050 0.099 0.000 0.773 86 N CB 2.116 40.592 38.487 -0.018 0.000 1.435 86 N HN 0.257 nan 8.380 nan 0.000 0.484 87 V N 0.095 120.151 119.914 0.236 0.000 3.114 87 V HA 0.907 5.027 4.120 0.000 0.000 0.308 87 V C -0.595 175.694 176.094 0.324 0.000 1.168 87 V CA -0.964 61.446 62.300 0.185 0.000 1.015 87 V CB 1.516 33.418 31.823 0.131 0.000 1.050 87 V HN 0.917 nan 8.190 nan 0.000 0.433 88 A N 1.844 124.704 122.820 0.067 0.000 2.337 88 A HA 1.006 5.326 4.320 0.000 0.000 0.331 88 A C -1.527 175.902 177.584 -0.258 0.000 1.137 88 A CA -0.358 51.796 52.037 0.196 0.000 0.807 88 A CB 1.157 20.309 19.000 0.253 0.000 1.250 88 A HN 0.630 nan 8.150 nan 0.000 0.468 89 F N 0.178 120.191 119.950 0.105 0.000 2.574 89 F HA 0.461 4.988 4.527 0.000 0.000 0.313 89 F C 0.104 175.961 175.800 0.096 0.000 1.130 89 F CA -0.802 57.241 58.000 0.073 0.000 0.936 89 F CB 2.198 41.212 39.000 0.023 0.000 1.219 89 F HN 0.586 nan 8.300 nan 0.000 0.445 90 K N 2.160 122.702 120.400 0.237 0.000 2.451 90 K HA 0.291 4.611 4.320 0.000 0.000 0.280 90 K C -1.589 175.207 176.600 0.328 0.000 1.020 90 K CA 0.360 56.766 56.287 0.199 0.000 1.008 90 K CB 0.413 32.992 32.500 0.132 0.000 0.917 90 K HN 0.614 nan 8.250 nan 0.000 0.478 91 W N 4.364 125.680 121.300 0.027 0.000 3.645 91 W HA 0.252 4.912 4.660 0.000 0.000 0.285 91 W C -0.924 175.587 176.519 -0.014 0.000 1.266 91 W CA -0.903 56.448 57.345 0.010 0.000 1.212 91 W CB 0.818 30.283 29.460 0.009 0.000 1.306 91 W HN 0.753 nan 8.180 nan 0.000 0.552 92 R N 3.873 124.093 120.500 -0.467 0.000 3.121 92 R HA -0.164 4.176 4.340 0.000 0.000 0.233 92 R C 1.070 177.177 176.300 -0.322 0.000 0.884 92 R CA 1.951 57.727 56.100 -0.541 0.000 0.600 92 R CB -1.369 28.324 30.300 -1.012 0.000 1.023 92 R HN 1.475 nan 8.270 nan 0.000 0.482 93 G N -0.733 107.972 108.800 -0.159 0.000 5.064 93 G HA2 -0.326 3.634 3.960 0.000 0.000 0.277 93 G HA3 -0.326 3.634 3.960 0.000 0.000 0.277 93 G C -0.308 174.543 174.900 -0.082 0.000 1.580 93 G CA 0.270 45.304 45.100 -0.110 0.000 1.109 93 G HN 0.209 nan 8.290 nan 0.000 0.695 94 K N 2.396 122.728 120.400 -0.113 0.000 2.098 94 K HA 0.567 4.887 4.320 0.000 0.000 0.257 94 K C -1.974 174.585 176.600 -0.068 0.000 0.999 94 K CA -1.840 54.392 56.287 -0.092 0.000 0.924 94 K CB 0.579 33.010 32.500 -0.115 0.000 1.028 94 K HN 0.229 nan 8.250 nan 0.000 0.466 95 P HA -0.092 nan 4.420 nan 0.000 0.275 95 P C -0.771 176.470 177.300 -0.097 0.000 1.271 95 P CA -0.015 63.023 63.100 -0.105 0.000 0.861 95 P CB 0.291 31.837 31.700 -0.257 0.000 1.071 96 L N -0.697 120.454 121.223 -0.120 0.000 2.676 96 L HA 0.469 4.809 4.340 0.000 0.000 0.262 96 L C -1.919 175.013 176.870 0.103 0.000 0.932 96 L CA -0.306 54.539 54.840 0.008 0.000 0.932 96 L CB 0.761 42.992 42.059 0.286 0.000 1.355 96 L HN 0.021 nan 8.230 nan 0.000 0.421 97 F N 4.754 124.837 119.950 0.221 0.000 2.420 97 F HA 0.746 5.273 4.527 0.000 0.000 0.342 97 F C 0.114 176.048 175.800 0.223 0.000 1.113 97 F CA -1.092 57.058 58.000 0.251 0.000 1.059 97 F CB 1.989 41.125 39.000 0.226 0.000 1.128 97 F HN 0.154 nan 8.300 nan 0.000 0.475 98 V N 4.189 124.390 119.914 0.478 0.000 2.419 98 V HA 0.475 4.596 4.120 0.000 0.000 0.287 98 V C -0.363 175.985 176.094 0.423 0.000 1.017 98 V CA -0.852 61.637 62.300 0.314 0.000 0.844 98 V CB 1.485 33.368 31.823 0.100 0.000 1.011 98 V HN 0.733 nan 8.190 nan 0.000 0.429 99 R N 2.407 123.159 120.500 0.421 0.000 2.562 99 R HA 0.486 4.826 4.340 0.000 0.000 0.298 99 R C -0.665 175.838 176.300 0.339 0.000 0.961 99 R CA -0.682 55.630 56.100 0.354 0.000 0.881 99 R CB 1.340 31.785 30.300 0.242 0.000 1.159 99 R HN 0.891 nan 8.270 nan 0.000 0.450 100 H N 4.421 123.513 119.070 0.036 0.000 2.705 100 H HA 0.253 4.809 4.556 0.000 0.000 0.291 100 H C -0.479 174.663 175.328 -0.310 0.000 1.085 100 H CA -0.550 55.219 56.048 -0.465 0.000 1.357 100 H CB 0.567 30.016 29.762 -0.523 0.000 1.419 100 H HN 0.353 nan 8.280 nan 0.000 0.462 101 R N 2.406 122.818 120.500 -0.148 0.000 2.486 101 R HA 0.191 4.531 4.340 0.000 0.000 0.286 101 R C -0.027 176.128 176.300 -0.242 0.000 0.999 101 R CA -0.654 55.355 56.100 -0.153 0.000 0.993 101 R CB 1.551 31.817 30.300 -0.057 0.000 1.084 101 R HN 0.632 nan 8.270 nan 0.000 0.487 102 T N -1.826 112.604 114.554 -0.207 0.000 2.934 102 T HA 0.074 4.425 4.350 0.000 0.000 0.283 102 T C 0.986 175.618 174.700 -0.114 0.000 1.005 102 T CA -0.750 61.234 62.100 -0.194 0.000 1.041 102 T CB 1.848 70.612 68.868 -0.174 0.000 1.042 102 T HN 0.642 nan 8.240 nan 0.000 0.505 103 Q N 1.116 120.861 119.800 -0.091 0.000 2.226 103 Q HA -0.023 4.317 4.340 0.000 0.000 0.204 103 Q C 2.323 178.297 176.000 -0.044 0.000 0.975 103 Q CA 1.424 57.195 55.803 -0.054 0.000 0.866 103 Q CB -0.727 27.986 28.738 -0.042 0.000 0.915 103 Q HN 0.957 nan 8.270 nan 0.000 0.440 104 A N 0.315 123.102 122.820 -0.056 0.000 2.139 104 A HA -0.246 4.074 4.320 0.000 0.000 0.221 104 A C 1.510 179.068 177.584 -0.043 0.000 1.159 104 A CA 1.746 53.754 52.037 -0.048 0.000 0.662 104 A CB -0.266 18.699 19.000 -0.057 0.000 0.796 104 A HN 0.536 nan 8.150 nan 0.000 0.463 105 E N -0.839 119.335 120.200 -0.044 0.000 2.152 105 E HA 0.119 4.469 4.350 0.000 0.000 0.195 105 E C 1.691 178.288 176.600 -0.005 0.000 0.934 105 E CA 0.319 56.701 56.400 -0.030 0.000 0.869 105 E CB -0.175 29.501 29.700 -0.041 0.000 0.842 105 E HN 0.588 nan 8.360 nan 0.000 0.472 106 I N 2.713 123.280 120.570 -0.005 0.000 2.479 106 I HA -0.309 3.861 4.170 0.000 0.000 0.258 106 I C 1.784 177.922 176.117 0.035 0.000 1.165 106 I CA 0.668 61.982 61.300 0.023 0.000 1.422 106 I CB -0.545 37.462 38.000 0.013 0.000 1.087 106 I HN 0.135 nan 8.210 nan 0.000 0.441 107 N N 0.861 119.571 118.700 0.017 0.000 2.081 107 N HA -0.158 4.582 4.740 0.000 0.000 0.191 107 N C 1.801 177.328 175.510 0.029 0.000 1.053 107 N CA 1.205 54.268 53.050 0.023 0.000 0.846 107 N CB -0.603 37.887 38.487 0.004 0.000 1.032 107 N HN 0.434 nan 8.380 nan 0.000 0.431 108 Q N 0.871 120.678 119.800 0.013 0.000 2.029 108 Q HA -0.153 4.187 4.340 0.000 0.000 0.209 108 Q C 1.178 177.193 176.000 0.027 0.000 0.999 108 Q CA 1.207 57.016 55.803 0.011 0.000 0.857 108 Q CB -0.214 28.521 28.738 -0.005 0.000 0.926 108 Q HN 0.352 nan 8.270 nan 0.000 0.415 109 E N -0.690 119.534 120.200 0.040 0.000 2.492 109 E HA -0.142 4.208 4.350 0.000 0.000 0.204 109 E C 0.927 177.531 176.600 0.007 0.000 1.073 109 E CA 0.884 57.312 56.400 0.047 0.000 0.887 109 E CB 0.015 29.762 29.700 0.077 0.000 0.813 109 E HN 0.395 nan 8.360 nan 0.000 0.562 110 A N -0.010 122.825 122.820 0.026 0.000 2.048 110 A HA 0.080 4.400 4.320 0.000 0.000 0.197 110 A C 1.240 178.857 177.584 0.055 0.000 1.486 110 A CA -0.305 51.770 52.037 0.064 0.000 1.029 110 A CB 0.312 19.468 19.000 0.260 0.000 1.101 110 A HN 0.041 nan 8.150 nan 0.000 0.470 111 E N 0.952 121.183 120.200 0.051 0.000 2.379 111 E HA 0.233 4.583 4.350 0.000 0.000 0.209 111 E C -0.875 175.739 176.600 0.023 0.000 1.284 111 E CA -0.099 56.329 56.400 0.047 0.000 1.333 111 E CB -0.117 29.602 29.700 0.032 0.000 1.307 111 E HN 0.332 nan 8.360 nan 0.000 0.441 112 V N 0.431 120.344 119.914 -0.002 0.000 2.914 112 V HA 0.072 4.193 4.120 0.000 0.000 0.314 112 V C 0.160 176.254 176.094 -0.001 0.000 1.084 112 V CA -1.147 61.154 62.300 0.001 0.000 0.963 112 V CB 2.144 33.974 31.823 0.010 0.000 1.025 112 V HN 0.119 nan 8.190 nan 0.000 0.432 113 D N 2.140 122.550 120.400 0.017 0.000 2.483 113 D HA -0.007 4.633 4.640 0.000 0.000 0.261 113 D C 0.983 177.289 176.300 0.011 0.000 1.318 113 D CA 0.301 54.313 54.000 0.021 0.000 1.201 113 D CB 0.968 41.782 40.800 0.024 0.000 1.127 113 D HN 0.344 nan 8.370 nan 0.000 0.519 114 V N 1.945 121.863 119.914 0.007 0.000 3.559 114 V HA -0.154 3.966 4.120 0.000 0.000 0.272 114 V C 2.070 178.173 176.094 0.015 0.000 1.235 114 V CA 1.191 63.489 62.300 -0.002 0.000 1.192 114 V CB -0.942 30.888 31.823 0.012 0.000 0.930 114 V HN 0.451 nan 8.190 nan 0.000 0.492 115 S N -0.212 115.499 115.700 0.018 0.000 2.499 115 S HA 0.083 4.553 4.470 0.000 0.000 0.225 115 S C 1.504 176.110 174.600 0.011 0.000 1.050 115 S CA -0.249 57.961 58.200 0.017 0.000 0.928 115 S CB -0.076 63.136 63.200 0.021 0.000 0.803 115 S HN 0.599 nan 8.310 nan 0.000 0.506 116 K N 1.312 121.720 120.400 0.012 0.000 2.417 116 K HA 0.369 4.689 4.320 0.000 0.000 0.196 116 K C -0.279 176.323 176.600 0.004 0.000 1.023 116 K CA -0.105 56.188 56.287 0.011 0.000 1.122 116 K CB -0.059 32.451 32.500 0.018 0.000 0.850 116 K HN 0.368 nan 8.250 nan 0.000 0.521 117 L N 1.082 122.304 121.223 -0.003 0.000 2.371 117 L HA 0.245 4.585 4.340 0.000 0.000 0.272 117 L C 1.777 178.636 176.870 -0.019 0.000 1.124 117 L CA -0.367 54.463 54.840 -0.016 0.000 0.816 117 L CB 0.772 42.819 42.059 -0.020 0.000 1.129 117 L HN 0.082 nan 8.230 nan 0.000 0.448 118 R N 1.275 121.759 120.500 -0.027 0.000 2.103 118 R HA -0.166 4.174 4.340 0.000 0.000 0.234 118 R C 0.153 176.441 176.300 -0.019 0.000 1.132 118 R CA 1.780 57.871 56.100 -0.014 0.000 0.925 118 R CB 0.112 30.404 30.300 -0.013 0.000 0.842 118 R HN 0.712 nan 8.270 nan 0.000 0.430 119 D N 0.637 121.016 120.400 -0.035 0.000 2.461 119 D HA 0.254 4.894 4.640 0.000 0.000 0.240 119 D C -2.516 173.756 176.300 -0.047 0.000 1.094 119 D CA -2.496 51.459 54.000 -0.074 0.000 0.868 119 D CB 1.431 42.159 40.800 -0.119 0.000 1.062 119 D HN 0.051 nan 8.370 nan 0.000 0.530 120 P HA 0.237 nan 4.420 nan 0.000 0.277 120 P C -0.903 176.394 177.300 -0.006 0.000 1.240 120 P CA -0.421 62.670 63.100 -0.015 0.000 0.798 120 P CB 1.195 32.892 31.700 -0.005 0.000 0.979 121 Q N -0.019 119.792 119.800 0.018 0.000 2.872 121 Q HA 0.107 4.447 4.340 0.000 0.000 0.221 121 Q C -1.479 174.567 176.000 0.077 0.000 0.998 121 Q CA -0.416 55.416 55.803 0.049 0.000 1.078 121 Q CB 0.959 29.718 28.738 0.036 0.000 1.890 121 Q HN 0.615 nan 8.270 nan 0.000 0.512 122 H N 2.500 121.595 119.070 0.042 0.000 2.525 122 H HA 0.056 4.612 4.556 0.000 0.000 0.339 122 H C 0.542 175.913 175.328 0.072 0.000 1.109 122 H CA 0.443 56.523 56.048 0.054 0.000 1.352 122 H CB 1.588 31.378 29.762 0.046 0.000 1.461 122 H HN 0.859 nan 8.280 nan 0.000 0.533 123 D N 3.460 123.969 120.400 0.181 0.000 2.244 123 D HA -0.202 4.438 4.640 0.000 0.000 0.197 123 D C 1.993 178.452 176.300 0.265 0.000 1.006 123 D CA 1.267 55.397 54.000 0.215 0.000 0.888 123 D CB 0.192 41.100 40.800 0.180 0.000 0.912 123 D HN 0.622 nan 8.370 nan 0.000 0.452 124 L N -0.236 121.187 121.223 0.333 0.000 2.313 124 L HA -0.035 4.305 4.340 0.000 0.000 0.214 124 L C 1.226 178.181 176.870 0.143 0.000 1.119 124 L CA 1.104 56.055 54.840 0.185 0.000 0.809 124 L CB -0.232 41.869 42.059 0.071 0.000 0.933 124 L HN 0.027 nan 8.230 nan 0.000 0.449 125 D N -1.999 118.488 120.400 0.146 0.000 2.402 125 D HA 0.010 4.650 4.640 0.000 0.000 0.216 125 D C 1.837 178.199 176.300 0.103 0.000 1.128 125 D CA -0.079 53.983 54.000 0.103 0.000 0.833 125 D CB 0.238 41.085 40.800 0.078 0.000 0.971 125 D HN 0.051 nan 8.370 nan 0.000 0.503 126 R N -0.071 120.514 120.500 0.141 0.000 2.167 126 R HA 0.239 4.579 4.340 0.000 0.000 0.201 126 R C 0.238 176.658 176.300 0.200 0.000 1.024 126 R CA 0.685 56.873 56.100 0.145 0.000 1.053 126 R CB 0.820 31.220 30.300 0.166 0.000 0.987 126 R HN 0.238 nan 8.270 nan 0.000 0.493 127 V N -1.801 118.264 119.914 0.251 0.000 2.962 127 V HA 0.400 4.521 4.120 0.000 0.000 0.313 127 V C 0.079 176.375 176.094 0.338 0.000 1.099 127 V CA -1.081 61.440 62.300 0.369 0.000 0.971 127 V CB 2.575 34.621 31.823 0.373 0.000 1.028 127 V HN -0.012 nan 8.190 nan 0.000 0.430 128 K N 1.040 121.716 120.400 0.461 0.000 2.019 128 K HA 0.246 4.566 4.320 0.000 0.000 0.209 128 K C 0.374 177.171 176.600 0.327 0.000 1.032 128 K CA 0.707 57.236 56.287 0.403 0.000 0.947 128 K CB -0.029 32.808 32.500 0.562 0.000 0.757 128 K HN 0.582 nan 8.250 nan 0.000 0.444 129 K N 2.374 123.003 120.400 0.381 0.000 2.278 129 K HA 0.085 4.405 4.320 0.000 0.000 0.289 129 K C -2.256 174.472 176.600 0.213 0.000 1.080 129 K CA -1.320 55.065 56.287 0.164 0.000 0.934 129 K CB 0.887 33.329 32.500 -0.096 0.000 1.093 129 K HN -0.062 nan 8.250 nan 0.000 0.459 130 P HA -0.238 nan 4.420 nan 0.000 0.225 130 P C 0.577 177.908 177.300 0.051 0.000 1.141 130 P CA 1.192 64.359 63.100 0.113 0.000 0.774 130 P CB 0.152 31.900 31.700 0.080 0.000 0.760 131 E N -2.315 117.873 120.200 -0.021 0.000 2.472 131 E HA -0.049 4.301 4.350 0.000 0.000 0.196 131 E C -0.238 176.138 176.600 -0.374 0.000 1.033 131 E CA 0.156 56.429 56.400 -0.213 0.000 0.886 131 E CB -0.078 29.435 29.700 -0.311 0.000 0.944 131 E HN 0.314 nan 8.360 nan 0.000 0.492 132 W N 1.095 122.455 121.300 0.100 0.000 2.647 132 W HA 0.469 5.129 4.660 0.000 0.000 0.328 132 W C -0.941 175.669 176.519 0.152 0.000 1.018 132 W CA -0.957 56.457 57.345 0.115 0.000 1.245 132 W CB 1.922 31.449 29.460 0.111 0.000 1.356 132 W HN -0.227 nan 8.180 nan 0.000 0.443 133 V N 6.172 126.316 119.914 0.385 0.000 2.555 133 V HA 0.706 4.826 4.120 0.000 0.000 0.302 133 V C -0.741 175.538 176.094 0.309 0.000 1.038 133 V CA -0.920 61.577 62.300 0.328 0.000 0.887 133 V CB 1.336 33.338 31.823 0.299 0.000 0.991 133 V HN 0.502 nan 8.190 nan 0.000 0.434 134 I N 6.816 127.565 120.570 0.298 0.000 2.686 134 I HA 0.656 4.826 4.170 0.000 0.000 0.295 134 I C -1.434 174.886 176.117 0.338 0.000 1.114 134 I CA -0.753 60.712 61.300 0.274 0.000 1.038 134 I CB 2.051 40.094 38.000 0.071 0.000 1.238 134 I HN 0.581 nan 8.210 nan 0.000 0.420 135 L N 4.315 125.712 121.223 0.290 0.000 2.775 135 L HA 0.488 4.828 4.340 0.000 0.000 0.263 135 L C -0.779 176.153 176.870 0.103 0.000 1.017 135 L CA -0.857 54.111 54.840 0.214 0.000 0.891 135 L CB 0.789 42.966 42.059 0.196 0.000 1.482 135 L HN 0.135 nan 8.230 nan 0.000 0.410 136 V N 1.564 121.507 119.914 0.048 0.000 2.397 136 V HA 0.343 4.463 4.120 0.000 0.000 0.262 136 V C 1.429 177.384 176.094 -0.230 0.000 1.047 136 V CA 0.466 62.731 62.300 -0.057 0.000 1.003 136 V CB 0.491 32.297 31.823 -0.028 0.000 1.037 136 V HN 0.983 nan 8.190 nan 0.000 0.480 137 G N 4.985 113.443 108.800 -0.570 0.000 3.022 137 G HA2 0.205 4.165 3.960 0.000 0.000 0.246 137 G HA3 0.205 4.165 3.960 0.000 0.000 0.246 137 G C -0.004 174.696 174.900 -0.333 0.000 0.859 137 G CA 0.157 44.772 45.100 -0.808 0.000 1.941 137 G HN 0.526 nan 8.290 nan 0.000 0.589 138 V N 0.268 120.057 119.914 -0.209 0.000 2.577 138 V HA 0.232 4.352 4.120 0.000 0.000 0.303 138 V C 0.453 176.496 176.094 -0.086 0.000 1.042 138 V CA -1.515 60.712 62.300 -0.122 0.000 0.872 138 V CB 1.336 33.102 31.823 -0.095 0.000 0.998 138 V HN 0.393 nan 8.190 nan 0.000 0.423 139 C N 4.175 123.445 119.300 -0.050 0.000 2.703 139 C HA 0.209 4.669 4.460 0.000 0.000 0.411 139 C C 2.248 177.307 174.990 0.115 0.000 1.290 139 C CA 0.895 59.943 59.018 0.049 0.000 2.054 139 C CB 0.736 28.545 27.740 0.114 0.000 2.732 139 C HN 1.112 nan 8.230 nan 0.000 0.650 140 T N 1.461 116.149 114.554 0.223 0.000 2.896 140 T HA -0.088 4.262 4.350 0.000 0.000 0.263 140 T C 1.614 176.373 174.700 0.098 0.000 1.050 140 T CA 1.650 63.832 62.100 0.137 0.000 1.140 140 T CB -0.695 68.270 68.868 0.162 0.000 0.877 140 T HN 0.919 nan 8.240 nan 0.000 0.457 141 H N 1.575 120.664 119.070 0.031 0.000 2.937 141 H HA -0.044 4.512 4.556 0.000 0.000 0.298 141 H C 1.024 176.320 175.328 -0.054 0.000 1.025 141 H CA 1.796 57.828 56.048 -0.027 0.000 1.051 141 H CB -0.237 29.530 29.762 0.009 0.000 1.533 141 H HN 0.272 nan 8.280 nan 0.000 0.809 142 L N -0.255 120.821 121.223 -0.246 0.000 3.014 142 L HA 0.235 4.575 4.340 0.000 0.000 0.263 142 L C 0.959 177.773 176.870 -0.093 0.000 1.207 142 L CA 0.456 55.123 54.840 -0.290 0.000 1.017 142 L CB 1.478 43.252 42.059 -0.474 0.000 1.360 142 L HN 0.844 nan 8.230 nan 0.000 0.560 143 G N -0.309 108.474 108.800 -0.028 0.000 2.140 143 G HA2 -0.221 3.739 3.960 0.000 0.000 0.211 143 G HA3 -0.221 3.739 3.960 0.000 0.000 0.211 143 G C 0.061 174.953 174.900 -0.013 0.000 1.013 143 G CA -0.186 44.901 45.100 -0.023 0.000 0.705 143 G HN 0.310 nan 8.290 nan 0.000 0.508 144 c N -0.191 118.416 118.600 0.012 0.000 2.382 144 c HA 0.626 5.196 4.570 0.000 0.000 0.363 144 c C 1.294 175.373 174.090 -0.018 0.000 1.213 144 c CA -0.758 55.569 56.329 -0.005 0.000 2.363 144 c CB 1.513 44.020 42.510 -0.007 0.000 2.397 144 c HN 0.419 nan 8.230 nan 0.000 0.573 145 V N 4.685 124.592 119.914 -0.012 0.000 2.397 145 V HA 0.127 4.247 4.120 0.000 0.000 0.262 145 V C -1.922 174.208 176.094 0.060 0.000 1.047 145 V CA -0.607 61.702 62.300 0.015 0.000 1.003 145 V CB 0.015 31.866 31.823 0.047 0.000 1.037 145 V HN 0.782 nan 8.190 nan 0.000 0.480 146 P HA 0.103 nan 4.420 nan 0.000 0.264 146 P C -0.039 177.381 177.300 0.201 0.000 1.193 146 P CA 0.156 63.277 63.100 0.036 0.000 0.763 146 P CB 0.434 32.009 31.700 -0.209 0.000 0.810 147 I N 2.523 123.204 120.570 0.184 0.000 2.416 147 I HA 0.223 4.393 4.170 0.000 0.000 0.288 147 I C 0.728 176.981 176.117 0.228 0.000 1.051 147 I CA -0.392 61.023 61.300 0.192 0.000 1.375 147 I CB 0.855 38.951 38.000 0.160 0.000 1.407 147 I HN 0.367 nan 8.210 nan 0.000 0.516 148 A N 6.067 128.948 122.820 0.101 0.000 2.354 148 A HA 0.345 4.665 4.320 0.000 0.000 0.269 148 A C 0.404 177.916 177.584 -0.120 0.000 1.109 148 A CA -0.266 51.694 52.037 -0.128 0.000 0.800 148 A CB 0.191 19.025 19.000 -0.277 0.000 1.045 148 A HN 0.887 nan 8.150 nan 0.000 0.489 149 N N -0.101 118.480 118.700 -0.199 0.000 2.846 149 N HA -0.142 4.598 4.740 0.000 0.000 0.249 149 N C -0.335 175.160 175.510 -0.024 0.000 1.090 149 N CA 1.261 54.244 53.050 -0.111 0.000 0.674 149 N CB -1.588 36.847 38.487 -0.086 0.000 0.938 149 N HN 1.553 nan 8.380 nan 0.000 0.559 150 S N -2.280 113.430 115.700 0.017 0.000 2.643 150 S HA 0.819 5.289 4.470 0.000 0.000 0.266 150 S C 0.046 174.691 174.600 0.075 0.000 1.130 150 S CA 0.505 58.736 58.200 0.052 0.000 0.817 150 S CB 1.859 65.140 63.200 0.135 0.000 1.107 150 S HN 1.615 nan 8.310 nan 0.000 0.471 151 G N 0.695 109.474 108.800 -0.036 0.000 2.707 151 G HA2 0.022 3.982 3.960 0.000 0.000 0.686 151 G HA3 0.022 3.982 3.960 0.000 0.000 0.686 151 G C -0.744 174.111 174.900 -0.076 0.000 1.315 151 G CA -0.104 44.981 45.100 -0.024 0.000 0.832 151 G HN 0.889 nan 8.290 nan 0.000 0.573 152 D N 0.047 120.326 120.400 -0.202 0.000 2.434 152 D HA 0.280 4.920 4.640 0.000 0.000 0.232 152 D C 0.429 176.581 176.300 -0.247 0.000 1.166 152 D CA 0.494 54.371 54.000 -0.204 0.000 0.830 152 D CB -0.028 40.598 40.800 -0.290 0.000 0.960 152 D HN 0.253 nan 8.370 nan 0.000 0.497 153 F N -0.374 119.501 119.950 -0.126 0.000 2.837 153 F HA 0.233 4.760 4.527 0.000 0.000 0.328 153 F C 1.563 177.347 175.800 -0.027 0.000 1.173 153 F CA -0.782 57.188 58.000 -0.051 0.000 1.160 153 F CB 0.595 39.598 39.000 0.005 0.000 1.115 153 F HN -0.025 nan 8.300 nan 0.000 0.512 154 G N 0.943 109.770 108.800 0.045 0.000 2.420 154 G HA2 -0.253 3.707 3.960 0.000 0.000 0.305 154 G HA3 -0.253 3.707 3.960 0.000 0.000 0.305 154 G C 1.092 175.969 174.900 -0.039 0.000 0.971 154 G CA 0.835 45.926 45.100 -0.015 0.000 0.843 154 G HN 0.709 nan 8.290 nan 0.000 0.512 155 G N -1.348 107.459 108.800 0.012 0.000 2.478 155 G HA2 0.571 4.531 3.960 0.000 0.000 0.211 155 G HA3 0.571 4.531 3.960 0.000 0.000 0.211 155 G C 0.111 174.736 174.900 -0.457 0.000 1.726 155 G CA 0.236 45.255 45.100 -0.134 0.000 0.725 155 G HN 0.412 nan 8.290 nan 0.000 0.654 156 Y N -2.479 117.958 120.300 0.229 0.000 2.889 156 Y HA 0.699 5.249 4.550 0.000 0.000 0.317 156 Y C -1.584 174.552 175.900 0.393 0.000 1.414 156 Y CA -1.110 57.114 58.100 0.207 0.000 1.091 156 Y CB 2.058 40.566 38.460 0.080 0.000 1.358 156 Y HN 0.263 nan 8.280 nan 0.000 0.487 157 Y N 0.814 121.327 120.300 0.355 0.000 2.262 157 Y HA 0.333 4.883 4.550 0.000 0.000 0.317 157 Y C -1.526 174.477 175.900 0.172 0.000 1.230 157 Y CA -1.636 56.628 58.100 0.274 0.000 1.166 157 Y CB 0.628 39.230 38.460 0.237 0.000 1.254 157 Y HN 0.846 nan 8.280 nan 0.000 0.405 158 C N 10.289 129.549 119.300 -0.067 0.000 2.322 158 C HA 0.415 4.875 4.460 0.000 0.000 0.343 158 C C -1.011 173.626 174.990 -0.588 0.000 1.190 158 C CA -1.623 57.276 59.018 -0.197 0.000 1.704 158 C CB -0.110 27.631 27.740 0.000 0.000 2.293 158 C HN 0.733 nan 8.230 nan 0.000 0.523 159 P HA -0.029 nan 4.420 nan 0.000 0.231 159 P C 1.429 178.498 177.300 -0.384 0.000 1.158 159 P CA 1.055 63.795 63.100 -0.600 0.000 0.763 159 P CB -0.150 31.375 31.700 -0.291 0.000 0.805 160 c N -1.111 117.290 118.600 -0.332 0.000 2.446 160 c HA -0.060 4.510 4.570 0.000 0.000 0.277 160 c C 1.521 175.051 174.090 -0.933 0.000 1.275 160 c CA 1.097 57.128 56.329 -0.496 0.000 1.727 160 c CB -1.866 40.464 42.510 -0.299 0.000 2.010 160 c HN 0.411 nan 8.230 nan 0.000 0.486 161 H N -2.014 117.037 119.070 -0.031 0.000 3.038 161 H HA 0.358 4.914 4.556 0.000 0.000 0.238 161 H C 0.975 176.266 175.328 -0.062 0.000 1.246 161 H CA 0.414 56.458 56.048 -0.007 0.000 0.966 161 H CB -0.364 29.443 29.762 0.075 0.000 2.394 161 H HN 0.279 nan 8.280 nan 0.000 0.633 162 G N 1.205 109.962 108.800 -0.071 0.000 2.314 162 G HA2 -0.300 3.660 3.960 0.000 0.000 0.292 162 G HA3 -0.300 3.660 3.960 0.000 0.000 0.292 162 G C -0.154 174.712 174.900 -0.057 0.000 1.059 162 G CA 0.504 45.633 45.100 0.048 0.000 0.982 162 G HN 0.361 nan 8.290 nan 0.000 0.505 163 S N 0.712 116.386 115.700 -0.042 0.000 2.525 163 S HA 0.554 5.024 4.470 0.000 0.000 0.278 163 S C 0.061 174.743 174.600 0.136 0.000 1.234 163 S CA -0.647 57.555 58.200 0.004 0.000 1.058 163 S CB 0.805 64.103 63.200 0.164 0.000 0.983 163 S HN 0.423 nan 8.310 nan 0.000 0.495 164 H N 1.966 121.137 119.070 0.169 0.000 2.459 164 H HA 0.410 4.966 4.556 0.000 0.000 0.332 164 H C -1.151 174.189 175.328 0.020 0.000 1.094 164 H CA -0.177 55.981 56.048 0.185 0.000 1.224 164 H CB 0.871 30.611 29.762 -0.035 0.000 1.449 164 H HN 0.522 nan 8.280 nan 0.000 0.484 165 Y N 1.083 121.537 120.300 0.256 0.000 2.485 165 Y HA 0.132 4.682 4.550 0.000 0.000 0.345 165 Y C 0.301 176.359 175.900 0.264 0.000 0.998 165 Y CA -1.088 57.145 58.100 0.223 0.000 1.059 165 Y CB 1.309 39.967 38.460 0.331 0.000 1.234 165 Y HN 0.607 nan 8.280 nan 0.000 0.461 166 D N 0.039 120.653 120.400 0.357 0.000 2.340 166 D HA 0.402 5.042 4.640 0.000 0.000 0.251 166 D C 0.851 177.342 176.300 0.318 0.000 1.080 166 D CA -0.498 53.690 54.000 0.313 0.000 0.971 166 D CB 1.050 41.995 40.800 0.243 0.000 1.137 166 D HN 0.586 nan 8.370 nan 0.000 0.475 167 A N 0.377 123.315 122.820 0.196 0.000 2.245 167 A HA -0.152 4.168 4.320 0.000 0.000 0.217 167 A C 1.934 179.662 177.584 0.240 0.000 1.171 167 A CA 1.660 53.787 52.037 0.150 0.000 0.688 167 A CB -0.830 18.210 19.000 0.067 0.000 0.781 167 A HN 0.468 nan 8.150 nan 0.000 0.479 168 S N -1.835 114.015 115.700 0.251 0.000 2.517 168 S HA 0.353 4.823 4.470 0.000 0.000 0.214 168 S C 1.281 176.062 174.600 0.302 0.000 0.991 168 S CA 1.225 59.570 58.200 0.243 0.000 0.906 168 S CB -0.271 63.032 63.200 0.171 0.000 0.789 168 S HN 1.817 nan 8.310 nan 0.000 0.513 169 G N 1.613 110.653 108.800 0.400 0.000 2.132 169 G HA2 -0.210 3.750 3.960 0.000 0.000 0.228 169 G HA3 -0.210 3.750 3.960 0.000 0.000 0.228 169 G C -0.085 175.081 174.900 0.443 0.000 1.000 169 G CA -0.110 45.250 45.100 0.434 0.000 0.693 169 G HN 0.544 nan 8.290 nan 0.000 0.515 170 R N -0.781 119.905 120.500 0.311 0.000 2.500 170 R HA 0.644 4.984 4.340 0.000 0.000 0.277 170 R C 0.086 176.345 176.300 -0.067 0.000 1.026 170 R CA -0.976 55.207 56.100 0.139 0.000 1.058 170 R CB 1.216 31.558 30.300 0.069 0.000 1.078 170 R HN 0.235 nan 8.270 nan 0.000 0.509 171 I N 2.220 122.624 120.570 -0.276 0.000 2.352 171 I HA 0.088 4.258 4.170 0.000 0.000 0.290 171 I C 0.590 176.492 176.117 -0.359 0.000 1.036 171 I CA 0.144 61.094 61.300 -0.584 0.000 1.336 171 I CB 0.589 38.295 38.000 -0.489 0.000 1.407 171 I HN 0.546 nan 8.210 nan 0.000 0.497 172 R N 5.530 125.759 120.500 -0.451 0.000 2.119 172 R HA 0.299 4.639 4.340 0.000 0.000 0.202 172 R C 0.181 176.230 176.300 -0.417 0.000 1.114 172 R CA 0.264 56.058 56.100 -0.510 0.000 1.089 172 R CB -0.170 29.483 30.300 -1.077 0.000 1.000 172 R HN 0.520 nan 8.270 nan 0.000 0.487 173 K N -0.139 120.036 120.400 -0.375 0.000 2.426 173 K HA 0.478 4.798 4.320 0.000 0.000 0.251 173 K C -0.815 175.761 176.600 -0.040 0.000 0.941 173 K CA 0.031 56.263 56.287 -0.091 0.000 0.808 173 K CB 2.204 34.769 32.500 0.108 0.000 1.265 173 K HN 0.279 nan 8.250 nan 0.000 0.432 174 G N 2.502 111.280 108.800 -0.036 0.000 2.408 174 G HA2 -0.082 3.878 3.960 0.000 0.000 0.682 174 G HA3 -0.082 3.878 3.960 0.000 0.000 0.682 174 G C -2.479 172.340 174.900 -0.135 0.000 1.303 174 G CA -0.612 44.437 45.100 -0.086 0.000 0.966 174 G HN 0.448 nan 8.290 nan 0.000 0.560 175 P HA 0.352 nan 4.420 nan 0.000 0.249 175 P C 0.965 178.040 177.300 -0.375 0.000 1.229 175 P CA 1.090 63.992 63.100 -0.329 0.000 0.788 175 P CB 0.179 31.584 31.700 -0.491 0.000 1.072 176 A N 2.992 125.656 122.820 -0.259 0.000 2.511 176 A HA 0.210 4.530 4.320 0.000 0.000 0.242 176 A C -0.766 176.785 177.584 -0.056 0.000 1.069 176 A CA -0.824 51.164 52.037 -0.082 0.000 0.763 176 A CB -0.172 18.842 19.000 0.023 0.000 1.001 176 A HN 0.095 nan 8.150 nan 0.000 0.498 177 P HA -0.028 nan 4.420 nan 0.000 0.217 177 P C -0.121 177.343 177.300 0.272 0.000 1.154 177 P CA 1.270 64.369 63.100 -0.002 0.000 0.841 177 P CB 0.156 31.716 31.700 -0.233 0.000 0.790 178 Y N -0.714 119.592 120.300 0.010 0.000 2.753 178 Y HA 0.408 4.958 4.550 0.000 0.000 0.324 178 Y C 0.998 176.915 175.900 0.028 0.000 1.147 178 Y CA -2.375 55.734 58.100 0.015 0.000 1.173 178 Y CB -0.112 38.371 38.460 0.038 0.000 1.361 178 Y HN -0.196 nan 8.280 nan 0.000 0.545 179 N N 0.801 119.626 118.700 0.208 0.000 2.473 179 N HA 0.304 5.044 4.740 0.000 0.000 0.291 179 N C -0.409 175.263 175.510 0.270 0.000 1.083 179 N CA -0.542 52.623 53.050 0.191 0.000 0.951 179 N CB 1.218 39.774 38.487 0.115 0.000 1.164 179 N HN 0.483 nan 8.380 nan 0.000 0.480 180 L N 0.590 122.042 121.223 0.382 0.000 2.621 180 L HA -0.164 4.176 4.340 0.000 0.000 0.313 180 L C 1.313 178.279 176.870 0.160 0.000 1.277 180 L CA 0.830 55.811 54.840 0.235 0.000 0.857 180 L CB 0.111 42.251 42.059 0.134 0.000 1.093 180 L HN 0.488 nan 8.230 nan 0.000 0.527 181 E N 1.550 121.815 120.200 0.110 0.000 2.324 181 E HA 0.214 4.564 4.350 0.000 0.000 0.271 181 E C -1.143 175.518 176.600 0.100 0.000 1.028 181 E CA -0.587 55.867 56.400 0.090 0.000 0.890 181 E CB 0.962 30.695 29.700 0.054 0.000 1.004 181 E HN 0.294 nan 8.360 nan 0.000 0.431 182 V N 8.029 127.999 119.914 0.092 0.000 2.364 182 V HA 0.279 4.399 4.120 0.000 0.000 0.272 182 V C -1.577 174.552 176.094 0.058 0.000 1.036 182 V CA -1.403 60.958 62.300 0.101 0.000 0.880 182 V CB 0.723 32.590 31.823 0.073 0.000 0.991 182 V HN 0.761 nan 8.190 nan 0.000 0.460 183 P HA 0.241 nan 4.420 nan 0.000 0.275 183 P C -0.375 176.868 177.300 -0.095 0.000 1.266 183 P CA -0.298 62.880 63.100 0.130 0.000 0.793 183 P CB 0.608 32.518 31.700 0.349 0.000 1.074 184 T N 1.537 116.061 114.554 -0.050 0.000 2.762 184 T HA 0.429 4.779 4.350 0.000 0.000 0.303 184 T C -0.087 174.527 174.700 -0.143 0.000 0.977 184 T CA -0.058 61.929 62.100 -0.188 0.000 0.961 184 T CB -0.423 68.401 68.868 -0.074 0.000 0.944 184 T HN 0.348 nan 8.240 nan 0.000 0.481 185 Y N 1.030 121.256 120.300 -0.123 0.000 2.968 185 Y HA 0.847 5.397 4.550 0.000 0.000 0.316 185 Y C -0.153 175.581 175.900 -0.276 0.000 1.359 185 Y CA -1.801 56.155 58.100 -0.240 0.000 1.107 185 Y CB 1.078 39.323 38.460 -0.358 0.000 1.374 185 Y HN 0.522 nan 8.280 nan 0.000 0.621 186 Q N -0.867 118.883 119.800 -0.085 0.000 2.721 186 Q HA 0.380 4.720 4.340 0.000 0.000 0.282 186 Q C -2.366 173.396 176.000 -0.397 0.000 0.932 186 Q CA -0.580 55.116 55.803 -0.178 0.000 0.816 186 Q CB 1.644 30.336 28.738 -0.076 0.000 1.506 186 Q HN 0.653 nan 8.270 nan 0.000 0.399 187 F N 1.970 121.904 119.950 -0.028 0.000 2.701 187 F HA 0.215 4.742 4.527 0.000 0.000 0.315 187 F C 0.570 176.322 175.800 -0.081 0.000 1.277 187 F CA -0.489 57.449 58.000 -0.102 0.000 1.180 187 F CB 1.113 40.055 39.000 -0.096 0.000 1.273 187 F HN 0.336 nan 8.300 nan 0.000 0.532 188 V N 0.159 120.096 119.914 0.037 0.000 1.983 188 V HA 0.677 4.797 4.120 0.000 0.000 0.237 188 V C 0.585 176.682 176.094 0.005 0.000 1.601 188 V CA 0.616 62.925 62.300 0.016 0.000 1.566 188 V CB -1.377 30.436 31.823 -0.018 0.000 1.557 188 V HN 0.546 nan 8.190 nan 0.000 0.500 189 G N 2.200 111.014 108.800 0.024 0.000 2.325 189 G HA2 0.282 4.242 3.960 0.000 0.000 0.295 189 G HA3 0.282 4.242 3.960 0.000 0.000 0.295 189 G C -0.570 174.327 174.900 -0.006 0.000 1.274 189 G CA 0.208 45.306 45.100 -0.002 0.000 0.857 189 G HN 0.305 nan 8.290 nan 0.000 0.499 190 D N -0.350 120.037 120.400 -0.021 0.000 2.525 190 D HA 0.099 4.739 4.640 0.000 0.000 0.248 190 D C 0.426 176.701 176.300 -0.041 0.000 1.000 190 D CA 1.130 55.115 54.000 -0.025 0.000 0.923 190 D CB 0.821 41.615 40.800 -0.011 0.000 1.101 190 D HN 0.539 nan 8.370 nan 0.000 0.493 191 D N 0.378 120.750 120.400 -0.047 0.000 2.837 191 D HA 0.196 4.836 4.640 0.000 0.000 0.340 191 D C -0.382 175.851 176.300 -0.112 0.000 1.451 191 D CA -0.387 53.572 54.000 -0.068 0.000 0.798 191 D CB 0.162 40.953 40.800 -0.016 0.000 1.169 191 D HN -0.004 nan 8.370 nan 0.000 0.449 192 L N 0.859 122.012 121.223 -0.117 0.000 2.491 192 L HA 0.452 4.792 4.340 0.000 0.000 0.267 192 L C -1.832 174.960 176.870 -0.131 0.000 0.971 192 L CA -0.902 53.859 54.840 -0.132 0.000 0.857 192 L CB 1.909 43.916 42.059 -0.088 0.000 1.226 192 L HN -0.036 nan 8.230 nan 0.000 0.408 193 V N 6.149 125.927 119.914 -0.227 0.000 2.513 193 V HA 0.741 4.861 4.120 0.000 0.000 0.299 193 V C -0.993 174.893 176.094 -0.348 0.000 1.035 193 V CA -0.378 61.750 62.300 -0.287 0.000 0.889 193 V CB 2.191 33.746 31.823 -0.445 0.000 0.988 193 V HN 0.510 nan 8.190 nan 0.000 0.440 194 V N 6.881 126.600 119.914 -0.324 0.000 2.435 194 V HA 0.559 4.679 4.120 0.000 0.000 0.290 194 V C -0.313 175.608 176.094 -0.288 0.000 1.030 194 V CA -0.429 61.703 62.300 -0.280 0.000 0.881 194 V CB 1.860 33.575 31.823 -0.179 0.000 0.983 194 V HN 0.707 nan 8.190 nan 0.000 0.445 195 V N 3.650 123.360 119.914 -0.341 0.000 2.495 195 V HA 1.030 5.150 4.120 0.000 0.000 0.298 195 V C 0.464 176.391 176.094 -0.277 0.000 1.031 195 V CA 0.372 62.475 62.300 -0.328 0.000 0.871 195 V CB 1.016 32.480 31.823 -0.598 0.000 0.988 195 V HN 1.302 nan 8.190 nan 0.000 0.432 196 G N 0.000 108.771 108.800 -0.049 0.000 5.446 196 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 196 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 196 G CA 0.000 45.178 45.100 0.131 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925