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 3ieu_1_B DATA FIRST_RESID 4 DATA SEQUENCE DKSYCGFIAI VGRPNVGKST LLNKLLGQKI SITSRKAQTT RHRIVGIHTE DATA SEQUENCE GAYQAIYVDT PGLHMEEKRA INRLMNKAAS SSIGDVELVI FVVEGTRWTP DATA SEQUENCE DDEMVLNKLR EGKAPVILAV NKVDNVQEKA DLLPHLQFLA SQMNFLDIVP DATA SEQUENCE ISAETGLNVD TIAAIVRKHL PEATHHFPED YITDRSQRFM ASEIIREKLM DATA SEQUENCE RFLGAELPYS VTVEIERFVS NERGGYDING LILVEREGQK KMVIGNKGAK DATA SEQUENCE IKTIGIEARK DMQEMFEAPV HLELWVKVKS GWADDERALR SLG 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.247 176.300 -0.089 0.000 2.045 4 D CA 0.000 53.982 54.000 -0.029 0.000 0.868 4 D CB 0.000 40.784 40.800 -0.027 0.000 0.688 5 K N -0.192 120.117 120.400 -0.153 0.000 2.096 5 K HA 0.703 5.024 4.320 0.002 0.000 0.263 5 K C 0.255 176.610 176.600 -0.409 0.000 1.013 5 K CA -0.352 55.783 56.287 -0.253 0.000 1.218 5 K CB 0.114 32.460 32.500 -0.256 0.000 1.961 5 K HN 0.107 nan 8.250 nan 0.000 0.851 6 S N -0.739 114.629 115.700 -0.553 0.000 2.677 6 S HA 0.750 5.221 4.470 0.002 0.000 0.304 6 S C -1.194 172.870 174.600 -0.894 0.000 1.108 6 S CA -0.745 57.115 58.200 -0.566 0.000 0.944 6 S CB 0.906 63.902 63.200 -0.340 0.000 1.127 6 S HN 0.339 nan 8.310 nan 0.000 0.511 7 Y N -0.882 119.337 120.300 -0.135 0.000 2.477 7 Y HA 0.732 5.283 4.550 0.002 0.000 0.347 7 Y C -0.186 175.687 175.900 -0.044 0.000 0.981 7 Y CA -1.026 57.034 58.100 -0.067 0.000 1.033 7 Y CB 2.000 40.449 38.460 -0.019 0.000 1.245 7 Y HN 1.045 nan 8.280 nan 0.000 0.455 8 C N 2.050 121.384 119.300 0.056 0.000 2.871 8 C HA 0.937 5.398 4.460 0.002 0.000 0.378 8 C C -0.347 174.582 174.990 -0.101 0.000 1.052 8 C CA 0.139 59.106 59.018 -0.085 0.000 1.250 8 C CB 0.415 28.058 27.740 -0.162 0.000 1.689 8 C HN 1.180 nan 8.230 nan 0.000 0.506 9 G N 3.169 111.864 108.800 -0.175 0.000 2.608 9 G HA2 0.690 4.651 3.960 0.002 0.000 0.291 9 G HA3 0.690 4.651 3.960 0.002 0.000 0.291 9 G C -1.845 172.850 174.900 -0.341 0.000 1.425 9 G CA -0.518 44.492 45.100 -0.151 0.000 0.787 9 G HN 0.595 nan 8.290 nan 0.000 0.484 10 F N 0.571 120.533 119.950 0.019 0.000 2.415 10 F HA 0.593 5.121 4.527 0.002 0.000 0.348 10 F C 0.215 175.983 175.800 -0.053 0.000 1.119 10 F CA -0.755 57.236 58.000 -0.014 0.000 1.069 10 F CB 1.796 40.811 39.000 0.024 0.000 1.124 10 F HN -0.019 nan 8.300 nan 0.000 0.472 11 I N 3.353 123.931 120.570 0.013 0.000 2.389 11 I HA 0.443 4.614 4.170 0.002 0.000 0.288 11 I C 0.093 176.282 176.117 0.120 0.000 0.999 11 I CA -0.926 60.368 61.300 -0.009 0.000 1.129 11 I CB 1.028 38.892 38.000 -0.226 0.000 1.288 11 I HN 0.585 nan 8.210 nan 0.000 0.444 12 A N 7.683 130.580 122.820 0.129 0.000 2.316 12 A HA 0.789 5.110 4.320 0.002 0.000 0.284 12 A C -0.224 177.461 177.584 0.168 0.000 1.115 12 A CA -0.356 51.765 52.037 0.140 0.000 0.812 12 A CB 0.662 19.712 19.000 0.083 0.000 1.064 12 A HN 0.667 nan 8.150 nan 0.000 0.489 13 I N 2.595 123.262 120.570 0.162 0.000 2.418 13 I HA 0.462 4.633 4.170 0.002 0.000 0.287 13 I C -0.422 175.759 176.117 0.107 0.000 1.008 13 I CA -0.664 60.716 61.300 0.132 0.000 1.104 13 I CB 1.716 39.776 38.000 0.099 0.000 1.264 13 I HN 0.588 nan 8.210 nan 0.000 0.438 14 V N 2.410 122.405 119.914 0.136 0.000 3.141 14 V HA 1.115 5.236 4.120 0.002 0.000 0.312 14 V C -0.171 176.072 176.094 0.248 0.000 1.157 14 V CA -0.708 61.676 62.300 0.140 0.000 1.041 14 V CB 1.693 33.564 31.823 0.080 0.000 1.071 14 V HN 1.020 nan 8.190 nan 0.000 0.441 15 G N 1.279 110.213 108.800 0.222 0.000 2.379 15 G HA2 0.304 4.265 3.960 0.002 0.000 0.609 15 G HA3 0.304 4.265 3.960 0.002 0.000 0.609 15 G C -0.646 174.328 174.900 0.123 0.000 1.484 15 G CA -0.489 44.785 45.100 0.290 0.000 0.921 15 G HN 1.592 nan 8.290 nan 0.000 0.658 16 R N 1.061 121.618 120.500 0.094 0.000 2.817 16 R HA 0.371 4.712 4.340 0.002 0.000 0.264 16 R C -2.298 174.009 176.300 0.012 0.000 1.009 16 R CA -0.542 55.573 56.100 0.026 0.000 1.133 16 R CB -0.330 29.964 30.300 -0.011 0.000 1.013 16 R HN 0.272 nan 8.270 nan 0.000 0.453 17 P HA 0.005 nan 4.420 nan 0.000 0.262 17 P C -0.728 176.567 177.300 -0.009 0.000 1.182 17 P CA 0.489 63.587 63.100 -0.003 0.000 0.761 17 P CB 0.360 32.057 31.700 -0.005 0.000 0.795 18 N N 0.121 118.815 118.700 -0.010 0.000 2.997 18 N HA -0.158 4.583 4.740 0.002 0.000 0.214 18 N C 0.609 176.107 175.510 -0.022 0.000 0.904 18 N CA 0.967 54.008 53.050 -0.016 0.000 1.021 18 N CB -1.668 36.809 38.487 -0.016 0.000 1.040 18 N HN 0.252 nan 8.380 nan 0.000 0.573 19 V N -3.103 116.798 119.914 -0.022 0.000 3.041 19 V HA 0.472 4.593 4.120 0.002 0.000 0.260 19 V C 1.572 177.643 176.094 -0.038 0.000 1.105 19 V CA 1.683 63.963 62.300 -0.033 0.000 1.125 19 V CB -0.070 31.730 31.823 -0.039 0.000 0.730 19 V HN 0.704 nan 8.190 nan 0.000 0.479 20 G N 0.030 108.811 108.800 -0.031 0.000 2.145 20 G HA2 -0.200 3.761 3.960 0.002 0.000 0.145 20 G HA3 -0.200 3.761 3.960 0.002 0.000 0.145 20 G C 0.535 175.412 174.900 -0.038 0.000 1.017 20 G CA 0.262 45.340 45.100 -0.037 0.000 0.682 20 G HN 0.473 nan 8.290 nan 0.000 0.504 21 K N 0.628 121.012 120.400 -0.026 0.000 2.020 21 K HA -0.115 4.206 4.320 0.002 0.000 0.212 21 K C 2.586 179.161 176.600 -0.042 0.000 1.050 21 K CA 1.944 58.216 56.287 -0.024 0.000 0.929 21 K CB -0.299 32.201 32.500 0.001 0.000 0.714 21 K HN 0.343 nan 8.250 nan 0.000 0.443 22 S N 0.571 116.253 115.700 -0.031 0.000 2.402 22 S HA -0.098 4.373 4.470 0.002 0.000 0.229 22 S C 2.016 176.587 174.600 -0.048 0.000 1.021 22 S CA 1.619 59.799 58.200 -0.033 0.000 0.974 22 S CB -0.339 62.853 63.200 -0.013 0.000 0.800 22 S HN 0.347 nan 8.310 nan 0.000 0.484 23 T N 2.664 117.190 114.554 -0.047 0.000 2.821 23 T HA 0.016 4.367 4.350 0.002 0.000 0.267 23 T C 1.779 176.436 174.700 -0.072 0.000 1.046 23 T CA 1.018 63.087 62.100 -0.051 0.000 1.139 23 T CB -0.354 68.486 68.868 -0.047 0.000 0.871 23 T HN 0.277 nan 8.240 nan 0.000 0.454 24 L N 1.233 122.406 121.223 -0.084 0.000 2.072 24 L HA 0.192 4.533 4.340 0.002 0.000 0.205 24 L C 2.120 178.889 176.870 -0.169 0.000 1.079 24 L CA 1.242 56.016 54.840 -0.110 0.000 0.752 24 L CB -0.929 41.071 42.059 -0.099 0.000 0.906 24 L HN 0.121 nan 8.230 nan 0.000 0.436 25 L N 0.572 121.684 121.223 -0.186 0.000 2.021 25 L HA -0.264 4.077 4.340 0.002 0.000 0.215 25 L C 2.172 178.909 176.870 -0.222 0.000 1.074 25 L CA 1.949 56.621 54.840 -0.280 0.000 0.760 25 L CB -1.300 40.641 42.059 -0.196 0.000 0.889 25 L HN 0.407 nan 8.230 nan 0.000 0.433 26 N N -0.403 118.222 118.700 -0.125 0.000 2.188 26 N HA -0.138 4.603 4.740 0.002 0.000 0.184 26 N C 1.786 177.245 175.510 -0.085 0.000 1.018 26 N CA 0.962 53.965 53.050 -0.078 0.000 0.858 26 N CB -0.191 38.273 38.487 -0.038 0.000 0.989 26 N HN 0.376 nan 8.380 nan 0.000 0.426 27 K N 0.717 121.056 120.400 -0.103 0.000 2.103 27 K HA 0.054 4.375 4.320 0.002 0.000 0.204 27 K C 2.015 178.529 176.600 -0.143 0.000 1.052 27 K CA 0.377 56.605 56.287 -0.098 0.000 0.945 27 K CB -0.222 32.223 32.500 -0.092 0.000 0.722 27 K HN 0.223 nan 8.250 nan 0.000 0.443 28 L N 0.671 121.770 121.223 -0.207 0.000 2.093 28 L HA -0.145 4.196 4.340 0.002 0.000 0.208 28 L C 2.269 178.929 176.870 -0.349 0.000 1.085 28 L CA 0.871 55.538 54.840 -0.288 0.000 0.755 28 L CB -0.395 41.437 42.059 -0.379 0.000 0.904 28 L HN 0.070 nan 8.230 nan 0.000 0.435 29 L N -0.438 120.661 121.223 -0.207 0.000 2.291 29 L HA 0.006 4.347 4.340 0.002 0.000 0.214 29 L C 1.713 178.595 176.870 0.019 0.000 1.120 29 L CA 0.802 55.612 54.840 -0.050 0.000 0.799 29 L CB -0.747 41.328 42.059 0.028 0.000 0.925 29 L HN 0.498 nan 8.230 nan 0.000 0.446 30 G N -0.684 108.099 108.800 -0.029 0.000 2.155 30 G HA2 -0.262 3.699 3.960 0.002 0.000 0.257 30 G HA3 -0.262 3.699 3.960 0.002 0.000 0.257 30 G C 0.288 175.242 174.900 0.090 0.000 0.983 30 G CA -0.128 44.990 45.100 0.029 0.000 0.676 30 G HN 0.300 nan 8.290 nan 0.000 0.528 31 Q N -0.208 119.641 119.800 0.081 0.000 2.332 31 Q HA 0.273 4.614 4.340 0.002 0.000 0.263 31 Q C 1.502 177.549 176.000 0.079 0.000 0.979 31 Q CA 0.116 55.968 55.803 0.081 0.000 0.885 31 Q CB 1.160 29.939 28.738 0.070 0.000 1.218 31 Q HN 0.507 nan 8.270 nan 0.000 0.405 32 K N 2.154 122.590 120.400 0.060 0.000 2.026 32 K HA -0.023 4.298 4.320 0.002 0.000 0.208 32 K C 0.373 176.982 176.600 0.015 0.000 1.048 32 K CA 0.950 57.253 56.287 0.027 0.000 0.929 32 K CB 0.261 32.698 32.500 -0.105 0.000 0.713 32 K HN 0.514 nan 8.250 nan 0.000 0.439 33 I N 0.696 121.268 120.570 0.004 0.000 2.359 33 I HA 0.120 4.291 4.170 0.002 0.000 0.294 33 I C -0.229 175.896 176.117 0.013 0.000 0.987 33 I CA -0.509 60.792 61.300 0.003 0.000 1.225 33 I CB 1.963 39.957 38.000 -0.010 0.000 1.366 33 I HN -0.048 nan 8.210 nan 0.000 0.466 34 S N 5.931 121.637 115.700 0.010 0.000 2.689 34 S HA 0.705 5.176 4.470 0.002 0.000 0.306 34 S C -0.446 174.154 174.600 0.000 0.000 1.104 34 S CA -0.638 57.571 58.200 0.014 0.000 0.973 34 S CB 1.877 65.084 63.200 0.013 0.000 1.121 34 S HN 0.352 nan 8.310 nan 0.000 0.523 35 I N 2.003 122.581 120.570 0.013 0.000 2.498 35 I HA 0.404 4.575 4.170 0.002 0.000 0.290 35 I C -0.019 176.114 176.117 0.026 0.000 1.032 35 I CA -0.531 60.767 61.300 -0.002 0.000 1.073 35 I CB 2.195 40.173 38.000 -0.037 0.000 1.251 35 I HN 0.679 nan 8.210 nan 0.000 0.426 36 T N 1.219 115.782 114.554 0.014 0.000 2.926 36 T HA 0.620 4.971 4.350 0.002 0.000 0.289 36 T C -0.473 174.245 174.700 0.031 0.000 1.054 36 T CA -0.882 61.231 62.100 0.022 0.000 1.015 36 T CB 2.071 70.942 68.868 0.005 0.000 1.167 36 T HN 0.481 nan 8.240 nan 0.000 0.526 37 S N -0.203 115.517 115.700 0.034 0.000 2.511 37 S HA 0.289 4.760 4.470 0.002 0.000 0.233 37 S C 0.589 175.206 174.600 0.027 0.000 1.104 37 S CA -0.833 57.390 58.200 0.038 0.000 1.129 37 S CB 0.494 63.727 63.200 0.055 0.000 1.159 37 S HN 0.674 nan 8.310 nan 0.000 0.451 38 R N 2.454 122.969 120.500 0.024 0.000 2.369 38 R HA -0.041 4.300 4.340 0.002 0.000 0.200 38 R C 1.411 177.723 176.300 0.019 0.000 1.046 38 R CA 0.715 56.825 56.100 0.018 0.000 1.057 38 R CB -0.222 30.088 30.300 0.017 0.000 0.888 38 R HN 0.655 nan 8.270 nan 0.000 0.474 39 K N 0.211 120.625 120.400 0.023 0.000 2.202 39 K HA 0.142 4.463 4.320 0.002 0.000 0.201 39 K C 0.571 177.179 176.600 0.013 0.000 1.051 39 K CA 0.805 57.103 56.287 0.019 0.000 0.977 39 K CB -0.003 32.510 32.500 0.022 0.000 0.792 39 K HN -0.031 nan 8.250 nan 0.000 0.469 40 A N 1.539 124.368 122.820 0.014 0.000 1.550 40 A HA -0.152 4.169 4.320 0.002 0.000 0.204 40 A C -0.252 177.333 177.584 0.001 0.000 1.224 40 A CA 1.256 53.298 52.037 0.009 0.000 0.680 40 A CB -1.784 17.220 19.000 0.007 0.000 1.156 40 A HN 0.675 nan 8.150 nan 0.000 0.204 41 Q N 1.429 121.225 119.800 -0.006 0.000 2.351 41 Q HA 0.831 5.172 4.340 0.002 0.000 0.273 41 Q C -0.180 175.801 176.000 -0.032 0.000 1.077 41 Q CA -0.102 55.692 55.803 -0.016 0.000 0.843 41 Q CB 1.402 30.129 28.738 -0.017 0.000 1.367 41 Q HN 0.599 nan 8.270 nan 0.000 0.449 42 T N 2.160 116.691 114.554 -0.038 0.000 2.806 42 T HA 0.468 4.819 4.350 0.002 0.000 0.290 42 T C -0.562 174.084 174.700 -0.089 0.000 0.966 42 T CA -0.059 62.006 62.100 -0.058 0.000 1.060 42 T CB 0.815 69.658 68.868 -0.042 0.000 0.927 42 T HN 0.697 nan 8.240 nan 0.000 0.485 43 T N 2.211 116.672 114.554 -0.156 0.000 2.937 43 T HA 0.443 4.794 4.350 0.002 0.000 0.283 43 T C 1.228 175.787 174.700 -0.235 0.000 1.012 43 T CA -0.710 61.239 62.100 -0.251 0.000 0.997 43 T CB 1.228 69.788 68.868 -0.512 0.000 1.136 43 T HN 0.471 nan 8.240 nan 0.000 0.551 44 R N -0.880 119.499 120.500 -0.201 0.000 2.240 44 R HA 0.111 4.452 4.340 0.002 0.000 0.203 44 R C 1.690 177.969 176.300 -0.035 0.000 1.011 44 R CA 1.496 57.552 56.100 -0.072 0.000 1.007 44 R CB -0.192 30.113 30.300 0.009 0.000 0.911 44 R HN 0.877 nan 8.270 nan 0.000 0.468 45 H N -2.616 116.464 119.070 0.016 0.000 2.740 45 H HA 0.364 4.921 4.556 0.002 0.000 0.265 45 H C 0.210 175.553 175.328 0.025 0.000 0.978 45 H CA -0.258 55.803 56.048 0.023 0.000 1.198 45 H CB 0.413 30.207 29.762 0.054 0.000 1.467 45 H HN -0.107 nan 8.280 nan 0.000 0.511 46 R N -0.196 120.179 120.500 -0.207 0.000 3.994 46 R HA -0.168 4.173 4.340 0.002 0.000 0.403 46 R C -0.631 175.731 176.300 0.103 0.000 1.126 46 R CA 1.018 57.087 56.100 -0.051 0.000 1.143 46 R CB -2.823 27.469 30.300 -0.013 0.000 1.695 46 R HN 0.448 nan 8.270 nan 0.000 0.555 47 I N 1.803 122.561 120.570 0.313 0.000 2.441 47 I HA 0.007 4.178 4.170 0.002 0.000 0.287 47 I C 1.943 178.169 176.117 0.182 0.000 1.049 47 I CA 0.069 61.539 61.300 0.284 0.000 1.381 47 I CB 1.319 39.486 38.000 0.279 0.000 1.409 47 I HN -0.039 nan 8.210 nan 0.000 0.523 48 V N 2.401 122.397 119.914 0.138 0.000 3.645 48 V HA 0.635 4.756 4.120 0.002 0.000 0.275 48 V C 0.574 176.714 176.094 0.077 0.000 1.356 48 V CA 0.366 62.719 62.300 0.090 0.000 1.051 48 V CB 0.050 31.918 31.823 0.076 0.000 0.828 48 V HN 0.888 nan 8.190 nan 0.000 0.441 49 G N 0.001 108.864 108.800 0.105 0.000 2.361 49 G HA2 0.538 4.499 3.960 0.002 0.000 0.299 49 G HA3 0.538 4.499 3.960 0.002 0.000 0.299 49 G C -1.797 173.196 174.900 0.156 0.000 1.544 49 G CA -0.670 44.490 45.100 0.099 0.000 0.860 49 G HN 0.237 nan 8.290 nan 0.000 0.610 50 I N 1.584 122.216 120.570 0.103 0.000 2.500 50 I HA 0.300 4.471 4.170 0.002 0.000 0.286 50 I C -0.543 175.670 176.117 0.161 0.000 1.063 50 I CA -0.738 60.598 61.300 0.060 0.000 1.062 50 I CB 2.216 40.121 38.000 -0.158 0.000 1.223 50 I HN 0.625 nan 8.210 nan 0.000 0.435 51 H N 5.790 124.935 119.070 0.124 0.000 2.556 51 H HA 0.430 4.987 4.556 0.002 0.000 0.310 51 H C -1.191 174.164 175.328 0.045 0.000 1.057 51 H CA -0.178 55.942 56.048 0.120 0.000 1.264 51 H CB 1.229 31.130 29.762 0.232 0.000 1.404 51 H HN 0.480 nan 8.280 nan 0.000 0.462 52 T N 5.766 120.106 114.554 -0.356 0.000 2.833 52 T HA 0.165 4.516 4.350 0.002 0.000 0.297 52 T C -0.412 174.111 174.700 -0.294 0.000 1.015 52 T CA -0.650 61.285 62.100 -0.274 0.000 0.963 52 T CB 1.016 69.820 68.868 -0.105 0.000 0.955 52 T HN 0.640 nan 8.240 nan 0.000 0.449 53 E N 2.508 122.585 120.200 -0.205 0.000 2.283 53 E HA 0.491 4.842 4.350 0.002 0.000 0.258 53 E C 0.847 177.527 176.600 0.134 0.000 0.893 53 E CA -0.181 56.181 56.400 -0.062 0.000 0.798 53 E CB 0.990 30.634 29.700 -0.093 0.000 1.242 53 E HN 0.803 nan 8.360 nan 0.000 0.414 54 G N 3.663 112.537 108.800 0.123 0.000 2.620 54 G HA2 -0.446 3.515 3.960 0.002 0.000 0.315 54 G HA3 -0.446 3.515 3.960 0.002 0.000 0.315 54 G C 0.799 175.777 174.900 0.131 0.000 1.179 54 G CA 0.570 45.755 45.100 0.141 0.000 0.971 54 G HN 0.839 nan 8.290 nan 0.000 0.544 55 A N -0.520 122.336 122.820 0.059 0.000 2.387 55 A HA 0.648 4.969 4.320 0.002 0.000 0.234 55 A C 0.205 177.700 177.584 -0.148 0.000 1.253 55 A CA 0.452 52.414 52.037 -0.124 0.000 0.894 55 A CB 0.111 18.925 19.000 -0.310 0.000 0.963 55 A HN 0.695 nan 8.150 nan 0.000 0.508 56 Y N -0.174 120.245 120.300 0.197 0.000 2.328 56 Y HA 0.553 5.104 4.550 0.002 0.000 0.337 56 Y C 0.197 176.008 175.900 -0.148 0.000 0.966 56 Y CA -0.644 57.506 58.100 0.083 0.000 1.136 56 Y CB 1.278 39.774 38.460 0.061 0.000 1.170 56 Y HN 0.303 nan 8.280 nan 0.000 0.470 57 Q N 2.853 122.541 119.800 -0.186 0.000 2.320 57 Q HA 0.790 5.131 4.340 0.002 0.000 0.268 57 Q C -1.652 174.222 176.000 -0.210 0.000 1.023 57 Q CA -0.768 54.822 55.803 -0.354 0.000 0.744 57 Q CB 1.266 29.529 28.738 -0.792 0.000 1.246 57 Q HN 0.829 nan 8.270 nan 0.000 0.462 58 A N 5.416 128.146 122.820 -0.150 0.000 2.288 58 A HA 0.603 4.924 4.320 0.002 0.000 0.320 58 A C -0.690 176.672 177.584 -0.370 0.000 1.217 58 A CA -0.655 51.217 52.037 -0.275 0.000 0.840 58 A CB 0.488 19.315 19.000 -0.288 0.000 1.179 58 A HN 0.855 nan 8.150 nan 0.000 0.504 59 I N 3.296 123.599 120.570 -0.445 0.000 2.337 59 I HA 0.196 4.367 4.170 0.002 0.000 0.285 59 I C -1.094 174.903 176.117 -0.201 0.000 1.041 59 I CA -0.317 60.787 61.300 -0.326 0.000 1.199 59 I CB 0.402 38.095 38.000 -0.512 0.000 1.370 59 I HN 0.583 nan 8.210 nan 0.000 0.470 60 Y N 6.022 126.345 120.300 0.038 0.000 2.359 60 Y HA 0.386 4.937 4.550 0.002 0.000 0.334 60 Y C 0.594 176.563 175.900 0.114 0.000 1.058 60 Y CA -0.454 57.693 58.100 0.077 0.000 1.244 60 Y CB 0.941 39.427 38.460 0.044 0.000 1.187 60 Y HN 0.358 nan 8.280 nan 0.000 0.510 61 V N -0.635 119.443 119.914 0.273 0.000 3.229 61 V HA 0.618 4.739 4.120 0.002 0.000 0.310 61 V C -0.198 175.983 176.094 0.143 0.000 1.206 61 V CA -0.786 61.633 62.300 0.198 0.000 1.051 61 V CB 2.283 34.209 31.823 0.173 0.000 1.183 61 V HN 0.691 nan 8.190 nan 0.000 0.466 62 D N -1.265 119.186 120.400 0.085 0.000 2.540 62 D HA 0.199 4.840 4.640 0.002 0.000 0.229 62 D C 0.408 176.726 176.300 0.029 0.000 1.250 62 D CA 0.290 54.325 54.000 0.058 0.000 0.817 62 D CB 0.467 41.290 40.800 0.038 0.000 1.060 62 D HN 0.719 nan 8.370 nan 0.000 0.508 63 T N 0.604 115.168 114.554 0.017 0.000 2.856 63 T HA 0.405 4.756 4.350 0.002 0.000 0.283 63 T C -1.945 172.743 174.700 -0.021 0.000 1.008 63 T CA -1.957 60.134 62.100 -0.014 0.000 0.997 63 T CB 2.162 71.004 68.868 -0.042 0.000 0.992 63 T HN -0.302 nan 8.240 nan 0.000 0.454 64 P HA 0.181 nan 4.420 nan 0.000 0.221 64 P C 0.586 177.846 177.300 -0.068 0.000 1.150 64 P CA 0.540 63.619 63.100 -0.033 0.000 0.800 64 P CB 0.088 31.762 31.700 -0.043 0.000 0.787 65 G N -0.325 108.390 108.800 -0.140 0.000 2.682 65 G HA2 0.562 4.523 3.960 0.002 0.000 0.300 65 G HA3 0.562 4.523 3.960 0.002 0.000 0.300 65 G C -1.531 173.113 174.900 -0.425 0.000 1.391 65 G CA -0.563 44.382 45.100 -0.258 0.000 0.990 65 G HN -0.020 nan 8.290 nan 0.000 0.501 66 L N 2.863 123.843 121.223 -0.405 0.000 2.275 66 L HA 0.439 4.780 4.340 0.002 0.000 0.288 66 L C -0.141 176.491 176.870 -0.397 0.000 1.046 66 L CA -0.939 53.677 54.840 -0.374 0.000 0.805 66 L CB 1.068 42.914 42.059 -0.355 0.000 1.193 66 L HN 0.444 nan 8.230 nan 0.000 0.426 67 H N 3.456 122.483 119.070 -0.072 0.000 2.567 67 H HA 0.315 4.872 4.556 0.002 0.000 0.345 67 H C 0.730 176.026 175.328 -0.053 0.000 1.169 67 H CA -0.878 55.138 56.048 -0.054 0.000 1.227 67 H CB 1.865 31.604 29.762 -0.039 0.000 1.607 67 H HN 0.550 nan 8.280 nan 0.000 0.534 68 M N 0.502 120.165 119.600 0.104 0.000 2.108 68 M HA -0.212 4.269 4.480 0.002 0.000 0.257 68 M C 1.915 178.227 176.300 0.020 0.000 1.071 68 M CA 1.460 56.780 55.300 0.033 0.000 1.093 68 M CB -0.863 31.751 32.600 0.022 0.000 1.345 68 M HN 0.737 nan 8.290 nan 0.000 0.403 69 E N 0.242 120.462 120.200 0.032 0.000 2.171 69 E HA -0.241 4.110 4.350 0.002 0.000 0.197 69 E C 1.626 178.238 176.600 0.019 0.000 0.997 69 E CA 1.687 58.100 56.400 0.022 0.000 0.810 69 E CB 0.107 29.822 29.700 0.024 0.000 0.738 69 E HN 0.646 nan 8.360 nan 0.000 0.467 70 E N -0.091 120.118 120.200 0.015 0.000 2.102 70 E HA -0.046 4.305 4.350 0.002 0.000 0.190 70 E C 2.048 178.639 176.600 -0.016 0.000 0.971 70 E CA 0.485 56.887 56.400 0.004 0.000 0.821 70 E CB 0.150 29.837 29.700 -0.020 0.000 0.777 70 E HN 0.133 nan 8.360 nan 0.000 0.460 71 K N 0.768 121.135 120.400 -0.055 0.000 2.103 71 K HA -0.142 4.179 4.320 0.002 0.000 0.207 71 K C 2.166 178.742 176.600 -0.040 0.000 1.048 71 K CA 0.980 57.219 56.287 -0.080 0.000 0.930 71 K CB -0.100 32.346 32.500 -0.090 0.000 0.716 71 K HN 0.010 nan 8.250 nan 0.000 0.444 72 R N 0.348 120.838 120.500 -0.016 0.000 2.075 72 R HA -0.061 4.280 4.340 0.002 0.000 0.232 72 R C 2.391 178.698 176.300 0.012 0.000 1.126 72 R CA 1.158 57.255 56.100 -0.006 0.000 0.963 72 R CB -0.253 30.048 30.300 0.001 0.000 0.858 72 R HN 0.190 nan 8.270 nan 0.000 0.435 73 A N 0.942 123.785 122.820 0.038 0.000 1.933 73 A HA -0.133 4.188 4.320 0.002 0.000 0.218 73 A C 2.073 179.712 177.584 0.090 0.000 1.175 73 A CA 1.162 53.250 52.037 0.084 0.000 0.628 73 A CB -0.413 18.662 19.000 0.125 0.000 0.814 73 A HN 0.199 nan 8.150 nan 0.000 0.444 74 I N -0.090 120.523 120.570 0.072 0.000 2.315 74 I HA -0.235 3.936 4.170 0.002 0.000 0.248 74 I C 2.176 178.275 176.117 -0.030 0.000 1.117 74 I CA 0.999 62.328 61.300 0.049 0.000 1.404 74 I CB -0.368 37.665 38.000 0.055 0.000 1.071 74 I HN 0.282 nan 8.210 nan 0.000 0.419 75 N N 0.799 119.466 118.700 -0.055 0.000 2.120 75 N HA -0.134 4.607 4.740 0.002 0.000 0.188 75 N C 1.930 177.411 175.510 -0.050 0.000 1.024 75 N CA 1.131 54.129 53.050 -0.085 0.000 0.852 75 N CB -0.218 38.226 38.487 -0.071 0.000 1.003 75 N HN 0.282 nan 8.380 nan 0.000 0.424 76 R N 0.403 120.898 120.500 -0.009 0.000 2.083 76 R HA -0.119 4.222 4.340 0.002 0.000 0.237 76 R C 2.118 178.436 176.300 0.031 0.000 1.137 76 R CA 0.945 57.054 56.100 0.015 0.000 0.951 76 R CB -0.608 29.713 30.300 0.034 0.000 0.851 76 R HN 0.146 nan 8.270 nan 0.000 0.434 77 L N 0.904 122.145 121.223 0.030 0.000 2.051 77 L HA -0.214 4.127 4.340 0.002 0.000 0.214 77 L C 1.985 178.950 176.870 0.157 0.000 1.076 77 L CA 1.890 56.770 54.840 0.067 0.000 0.758 77 L CB -0.236 41.796 42.059 -0.045 0.000 0.890 77 L HN 0.211 nan 8.230 nan 0.000 0.433 78 M N -1.211 118.391 119.600 0.003 0.000 2.558 78 M HA 0.021 4.502 4.480 0.002 0.000 0.255 78 M C 0.254 176.537 176.300 -0.029 0.000 1.113 78 M CA 0.770 55.993 55.300 -0.129 0.000 1.097 78 M CB -0.275 32.075 32.600 -0.417 0.000 1.426 78 M HN 0.398 nan 8.290 nan 0.000 0.488 79 N N 1.039 119.742 118.700 0.005 0.000 2.780 79 N HA -0.133 4.608 4.740 0.002 0.000 0.248 79 N C -0.881 174.617 175.510 -0.021 0.000 1.102 79 N CA 0.456 53.513 53.050 0.012 0.000 0.697 79 N CB -0.943 37.571 38.487 0.045 0.000 1.028 79 N HN 0.371 nan 8.380 nan 0.000 0.554 80 K N 0.368 120.737 120.400 -0.051 0.000 2.166 80 K HA 0.712 5.033 4.320 0.002 0.000 0.245 80 K C 0.228 176.805 176.600 -0.039 0.000 0.967 80 K CA -0.558 55.695 56.287 -0.057 0.000 0.863 80 K CB 1.262 33.704 32.500 -0.096 0.000 1.107 80 K HN 0.187 nan 8.250 nan 0.000 0.436 81 A N 1.137 123.939 122.820 -0.030 0.000 2.584 81 A HA 0.069 4.390 4.320 0.002 0.000 0.239 81 A C 1.187 178.756 177.584 -0.025 0.000 1.043 81 A CA 0.843 52.867 52.037 -0.021 0.000 0.756 81 A CB -0.042 18.948 19.000 -0.017 0.000 0.963 81 A HN 0.896 nan 8.150 nan 0.000 0.511 82 A N 2.249 125.058 122.820 -0.018 0.000 2.125 82 A HA -0.001 4.320 4.320 0.002 0.000 0.219 82 A C 1.987 179.560 177.584 -0.020 0.000 1.156 82 A CA 1.868 53.894 52.037 -0.019 0.000 0.671 82 A CB -0.539 18.455 19.000 -0.010 0.000 0.794 82 A HN 1.552 nan 8.150 nan 0.000 0.459 83 S N -0.973 114.718 115.700 -0.016 0.000 2.577 83 S HA 0.228 4.699 4.470 0.002 0.000 0.219 83 S C 0.719 175.312 174.600 -0.012 0.000 0.962 83 S CA 0.248 58.441 58.200 -0.012 0.000 0.921 83 S CB -0.319 62.876 63.200 -0.007 0.000 0.789 83 S HN 0.321 nan 8.310 nan 0.000 0.497 84 S N 3.357 119.046 115.700 -0.019 0.000 2.560 84 S HA 0.293 4.764 4.470 0.002 0.000 0.284 84 S C 0.646 175.243 174.600 -0.005 0.000 1.327 84 S CA -0.399 57.792 58.200 -0.014 0.000 1.055 84 S CB 0.181 63.364 63.200 -0.030 0.000 0.868 84 S HN 0.685 nan 8.310 nan 0.000 0.506 85 S N 4.495 120.211 115.700 0.027 0.000 2.593 85 S HA 0.598 5.069 4.470 0.002 0.000 0.269 85 S C -0.249 174.400 174.600 0.081 0.000 1.334 85 S CA -0.626 57.603 58.200 0.048 0.000 1.015 85 S CB 0.272 63.509 63.200 0.062 0.000 0.912 85 S HN 0.646 nan 8.310 nan 0.000 0.541 86 I N 1.067 121.680 120.570 0.071 0.000 2.610 86 I HA 0.422 4.593 4.170 0.002 0.000 0.289 86 I C 0.948 177.148 176.117 0.139 0.000 1.163 86 I CA -0.881 60.486 61.300 0.112 0.000 1.044 86 I CB 2.114 40.073 38.000 -0.067 0.000 1.251 86 I HN 0.925 nan 8.210 nan 0.000 0.424 87 G N 4.438 113.436 108.800 0.330 0.000 2.418 87 G HA2 0.162 4.123 3.960 0.002 0.000 0.276 87 G HA3 0.162 4.123 3.960 0.002 0.000 0.276 87 G C -0.533 174.420 174.900 0.088 0.000 1.442 87 G CA -0.049 45.195 45.100 0.240 0.000 1.066 87 G HN 0.594 nan 8.290 nan 0.000 0.553 88 D N -1.753 118.718 120.400 0.118 0.000 2.477 88 D HA 0.325 4.966 4.640 0.002 0.000 0.234 88 D C -0.249 176.117 176.300 0.110 0.000 1.048 88 D CA -0.474 53.535 54.000 0.015 0.000 0.959 88 D CB 2.472 43.278 40.800 0.011 0.000 1.408 88 D HN 0.093 nan 8.370 nan 0.000 0.496 89 V N 2.114 122.051 119.914 0.039 0.000 2.584 89 V HA -0.097 4.024 4.120 0.002 0.000 0.303 89 V C 1.414 177.573 176.094 0.109 0.000 1.035 89 V CA 0.978 63.342 62.300 0.107 0.000 1.172 89 V CB 0.362 32.207 31.823 0.036 0.000 0.896 89 V HN 0.480 nan 8.190 nan 0.000 0.486 90 E N 3.366 123.647 120.200 0.135 0.000 2.476 90 E HA 0.262 4.613 4.350 0.002 0.000 0.199 90 E C -0.252 176.418 176.600 0.117 0.000 1.021 90 E CA 0.052 56.534 56.400 0.137 0.000 0.907 90 E CB 1.158 30.955 29.700 0.161 0.000 0.974 90 E HN 0.494 nan 8.360 nan 0.000 0.489 91 L N -0.324 120.931 121.223 0.053 0.000 2.643 91 L HA 0.253 4.594 4.340 0.002 0.000 0.257 91 L C -1.883 174.993 176.870 0.010 0.000 0.922 91 L CA -0.611 54.208 54.840 -0.036 0.000 0.909 91 L CB 1.923 43.860 42.059 -0.203 0.000 1.424 91 L HN -0.312 nan 8.230 nan 0.000 0.422 92 V N 5.759 125.688 119.914 0.025 0.000 2.384 92 V HA 0.511 4.632 4.120 0.002 0.000 0.287 92 V C 0.100 176.250 176.094 0.094 0.000 1.020 92 V CA -0.358 61.983 62.300 0.068 0.000 0.850 92 V CB 1.578 33.442 31.823 0.069 0.000 0.987 92 V HN 0.612 nan 8.190 nan 0.000 0.436 93 I N 5.798 126.435 120.570 0.112 0.000 2.281 93 I HA 0.260 4.431 4.170 0.002 0.000 0.293 93 I C -0.432 175.801 176.117 0.194 0.000 1.085 93 I CA -0.191 61.179 61.300 0.117 0.000 1.257 93 I CB 0.420 38.475 38.000 0.091 0.000 1.430 93 I HN 0.461 nan 8.210 nan 0.000 0.489 94 F N 8.487 128.439 119.950 0.004 0.000 2.424 94 F HA 0.444 4.972 4.527 0.002 0.000 0.356 94 F C -0.298 175.482 175.800 -0.034 0.000 1.110 94 F CA -0.786 57.217 58.000 0.005 0.000 1.161 94 F CB 0.808 39.835 39.000 0.044 0.000 1.115 94 F HN 0.017 nan 8.300 nan 0.000 0.507 95 V N 7.092 126.994 119.914 -0.021 0.000 2.513 95 V HA 0.686 4.807 4.120 0.002 0.000 0.299 95 V C -0.426 175.455 176.094 -0.356 0.000 1.035 95 V CA -0.703 61.475 62.300 -0.203 0.000 0.889 95 V CB 1.497 33.291 31.823 -0.049 0.000 0.988 95 V HN 0.695 nan 8.190 nan 0.000 0.440 96 V N 1.665 121.383 119.914 -0.327 0.000 3.130 96 V HA 0.797 4.918 4.120 0.002 0.000 0.310 96 V C -0.767 175.264 176.094 -0.105 0.000 1.158 96 V CA -1.029 61.136 62.300 -0.225 0.000 1.029 96 V CB 2.140 33.830 31.823 -0.222 0.000 1.057 96 V HN 0.983 nan 8.190 nan 0.000 0.436 97 E N 1.511 121.683 120.200 -0.047 0.000 2.151 97 E HA 0.679 5.030 4.350 0.002 0.000 0.275 97 E C 0.718 177.300 176.600 -0.029 0.000 0.936 97 E CA -0.147 56.230 56.400 -0.039 0.000 0.777 97 E CB 1.444 31.122 29.700 -0.036 0.000 1.108 97 E HN 1.634 nan 8.360 nan 0.000 0.401 98 G N 3.807 112.579 108.800 -0.046 0.000 2.686 98 G HA2 -0.478 3.483 3.960 0.002 0.000 0.359 98 G HA3 -0.478 3.483 3.960 0.002 0.000 0.359 98 G C 0.932 175.753 174.900 -0.132 0.000 1.222 98 G CA 1.618 46.677 45.100 -0.069 0.000 0.956 98 G HN 1.042 nan 8.290 nan 0.000 0.565 99 T N -1.852 112.552 114.554 -0.250 0.000 3.129 99 T HA 0.471 4.822 4.350 0.002 0.000 0.267 99 T C 0.832 175.304 174.700 -0.380 0.000 1.018 99 T CA 0.696 62.381 62.100 -0.692 0.000 0.903 99 T CB 0.289 68.825 68.868 -0.552 0.000 1.067 99 T HN 0.661 nan 8.240 nan 0.000 0.549 100 R N 1.148 121.605 120.500 -0.072 0.000 2.438 100 R HA 0.338 4.679 4.340 0.002 0.000 0.287 100 R C -1.249 175.230 176.300 0.298 0.000 1.077 100 R CA -0.650 55.498 56.100 0.081 0.000 1.034 100 R CB 0.386 30.706 30.300 0.035 0.000 0.993 100 R HN 0.568 nan 8.270 nan 0.000 0.459 101 W N 5.888 127.278 121.300 0.150 0.000 2.934 101 W HA 0.196 4.857 4.660 0.002 0.000 0.333 101 W C -1.599 175.020 176.519 0.166 0.000 1.035 101 W CA -0.427 57.049 57.345 0.218 0.000 1.256 101 W CB 1.528 31.230 29.460 0.402 0.000 1.306 101 W HN 0.787 nan 8.180 nan 0.000 0.430 102 T N 2.357 116.683 114.554 -0.380 0.000 2.883 102 T HA 0.570 4.921 4.350 0.002 0.000 0.284 102 T C -2.276 172.213 174.700 -0.352 0.000 1.041 102 T CA -1.621 60.344 62.100 -0.225 0.000 1.007 102 T CB 2.674 71.471 68.868 -0.118 0.000 1.220 102 T HN 0.109 nan 8.240 nan 0.000 0.552 103 P HA 0.050 nan 4.420 nan 0.000 0.221 103 P C 0.814 178.033 177.300 -0.135 0.000 1.150 103 P CA 0.743 63.784 63.100 -0.099 0.000 0.800 103 P CB 0.022 31.707 31.700 -0.026 0.000 0.787 104 D N -0.184 120.130 120.400 -0.144 0.000 2.084 104 D HA -0.160 4.481 4.640 0.002 0.000 0.194 104 D C 1.606 177.804 176.300 -0.169 0.000 0.990 104 D CA 1.101 55.028 54.000 -0.120 0.000 0.826 104 D CB -0.782 39.965 40.800 -0.088 0.000 0.971 104 D HN 0.223 nan 8.370 nan 0.000 0.453 105 D N 0.698 120.911 120.400 -0.310 0.000 2.133 105 D HA -0.204 4.437 4.640 0.002 0.000 0.192 105 D C 1.902 177.979 176.300 -0.372 0.000 1.001 105 D CA 1.014 54.767 54.000 -0.410 0.000 0.844 105 D CB -0.082 40.149 40.800 -0.948 0.000 0.944 105 D HN 0.396 nan 8.370 nan 0.000 0.447 106 E N 0.307 120.232 120.200 -0.459 0.000 2.077 106 E HA -0.143 4.208 4.350 0.002 0.000 0.193 106 E C 2.337 178.920 176.600 -0.027 0.000 0.989 106 E CA 0.529 56.881 56.400 -0.080 0.000 0.800 106 E CB 0.012 29.763 29.700 0.086 0.000 0.746 106 E HN 0.187 nan 8.360 nan 0.000 0.452 107 M N 0.121 119.684 119.600 -0.062 0.000 2.144 107 M HA -0.197 4.284 4.480 0.002 0.000 0.260 107 M C 2.252 178.509 176.300 -0.072 0.000 1.067 107 M CA 1.169 56.441 55.300 -0.046 0.000 1.095 107 M CB -0.067 32.507 32.600 -0.043 0.000 1.365 107 M HN 0.128 nan 8.290 nan 0.000 0.406 108 V N 0.372 120.222 119.914 -0.106 0.000 2.307 108 V HA -0.277 3.844 4.120 0.002 0.000 0.245 108 V C 2.286 178.176 176.094 -0.339 0.000 1.045 108 V CA 1.484 63.667 62.300 -0.195 0.000 1.024 108 V CB -0.698 31.024 31.823 -0.167 0.000 0.651 108 V HN 0.502 nan 8.190 nan 0.000 0.449 109 L N 0.596 121.623 121.223 -0.326 0.000 2.042 109 L HA -0.233 4.108 4.340 0.002 0.000 0.210 109 L C 2.446 179.253 176.870 -0.106 0.000 1.076 109 L CA 2.097 56.794 54.840 -0.239 0.000 0.749 109 L CB -0.776 41.383 42.059 0.167 0.000 0.893 109 L HN 0.438 nan 8.230 nan 0.000 0.432 110 N N 0.777 119.450 118.700 -0.045 0.000 2.247 110 N HA -0.214 4.527 4.740 0.002 0.000 0.189 110 N C 1.304 176.788 175.510 -0.043 0.000 1.009 110 N CA 1.319 54.355 53.050 -0.023 0.000 0.872 110 N CB -0.167 38.316 38.487 -0.006 0.000 0.980 110 N HN 0.519 nan 8.380 nan 0.000 0.436 111 K N 0.065 120.420 120.400 -0.074 0.000 2.374 111 K HA 0.219 4.540 4.320 0.002 0.000 0.196 111 K C 1.333 177.893 176.600 -0.067 0.000 1.023 111 K CA 0.031 56.283 56.287 -0.058 0.000 1.103 111 K CB 0.604 33.071 32.500 -0.056 0.000 0.848 111 K HN 0.172 nan 8.250 nan 0.000 0.528 112 L N 0.642 121.809 121.223 -0.093 0.000 2.316 112 L HA 0.053 4.394 4.340 0.002 0.000 0.207 112 L C 2.339 179.182 176.870 -0.045 0.000 1.070 112 L CA 0.528 55.322 54.840 -0.076 0.000 0.820 112 L CB -0.314 41.682 42.059 -0.104 0.000 0.992 112 L HN 0.166 nan 8.230 nan 0.000 0.466 113 R N 0.685 121.154 120.500 -0.050 0.000 2.115 113 R HA -0.124 4.217 4.340 0.002 0.000 0.230 113 R C 1.550 177.835 176.300 -0.025 0.000 1.111 113 R CA 0.976 57.050 56.100 -0.043 0.000 0.976 113 R CB -0.548 29.724 30.300 -0.045 0.000 0.870 113 R HN 0.327 nan 8.270 nan 0.000 0.445 114 E N 1.310 121.498 120.200 -0.020 0.000 2.455 114 E HA -0.063 4.288 4.350 0.002 0.000 0.202 114 E C 0.534 177.135 176.600 0.002 0.000 1.045 114 E CA 0.753 57.149 56.400 -0.006 0.000 0.872 114 E CB 0.089 29.788 29.700 -0.002 0.000 0.792 114 E HN 0.515 nan 8.360 nan 0.000 0.542 115 G N -0.030 108.767 108.800 -0.004 0.000 2.644 115 G HA2 0.253 4.214 3.960 0.002 0.000 0.307 115 G HA3 0.253 4.214 3.960 0.002 0.000 0.307 115 G C 0.219 175.123 174.900 0.006 0.000 1.250 115 G CA -0.553 44.549 45.100 0.003 0.000 0.996 115 G HN -0.019 nan 8.290 nan 0.000 0.489 116 K N -0.455 119.953 120.400 0.014 0.000 2.242 116 K HA 0.448 4.769 4.320 0.002 0.000 0.200 116 K C 1.127 177.745 176.600 0.031 0.000 1.050 116 K CA 0.476 56.776 56.287 0.021 0.000 0.981 116 K CB 0.283 32.798 32.500 0.025 0.000 0.795 116 K HN 0.419 nan 8.250 nan 0.000 0.477 117 A N 3.368 126.208 122.820 0.034 0.000 2.425 117 A HA 0.285 4.606 4.320 0.002 0.000 0.249 117 A C -2.284 175.334 177.584 0.058 0.000 1.084 117 A CA -1.403 50.666 52.037 0.054 0.000 0.781 117 A CB -0.324 18.707 19.000 0.051 0.000 1.019 117 A HN 0.054 nan 8.150 nan 0.000 0.490 118 P HA 0.260 nan 4.420 nan 0.000 0.267 118 P C -0.753 176.596 177.300 0.081 0.000 1.200 118 P CA -0.014 63.140 63.100 0.089 0.000 0.772 118 P CB 0.475 32.257 31.700 0.137 0.000 0.855 119 V N 4.100 124.097 119.914 0.138 0.000 2.555 119 V HA 0.387 4.508 4.120 0.002 0.000 0.302 119 V C 0.295 176.553 176.094 0.272 0.000 1.038 119 V CA -0.677 61.756 62.300 0.221 0.000 0.887 119 V CB 1.925 33.950 31.823 0.336 0.000 0.991 119 V HN 0.423 nan 8.190 nan 0.000 0.434 120 I N 4.460 125.129 120.570 0.165 0.000 2.460 120 I HA 0.422 4.593 4.170 0.002 0.000 0.298 120 I C -0.530 175.570 176.117 -0.028 0.000 0.989 120 I CA -0.537 60.803 61.300 0.067 0.000 1.173 120 I CB 1.949 39.953 38.000 0.006 0.000 1.338 120 I HN 0.367 nan 8.210 nan 0.000 0.456 121 L N 5.951 127.027 121.223 -0.245 0.000 2.294 121 L HA 0.549 4.890 4.340 0.002 0.000 0.283 121 L C -0.350 176.348 176.870 -0.287 0.000 1.015 121 L CA -0.452 54.110 54.840 -0.464 0.000 0.831 121 L CB 1.363 42.796 42.059 -1.043 0.000 1.217 121 L HN 0.680 nan 8.230 nan 0.000 0.420 122 A N 5.680 128.364 122.820 -0.227 0.000 2.253 122 A HA 0.528 4.849 4.320 0.002 0.000 0.316 122 A C -0.429 177.045 177.584 -0.183 0.000 1.327 122 A CA -0.449 51.491 52.037 -0.161 0.000 0.917 122 A CB 0.792 19.729 19.000 -0.105 0.000 1.162 122 A HN 0.459 nan 8.150 nan 0.000 0.535 123 V N 4.469 124.293 119.914 -0.150 0.000 2.356 123 V HA 0.088 4.209 4.120 0.002 0.000 0.258 123 V C 0.547 176.590 176.094 -0.086 0.000 1.065 123 V CA -0.339 61.891 62.300 -0.117 0.000 0.935 123 V CB -0.062 31.715 31.823 -0.077 0.000 1.061 123 V HN 0.926 nan 8.190 nan 0.000 0.484 124 N N 3.447 122.095 118.700 -0.087 0.000 2.413 124 N HA 0.301 5.042 4.740 0.002 0.000 0.266 124 N C 0.491 175.968 175.510 -0.056 0.000 1.238 124 N CA -0.410 52.599 53.050 -0.070 0.000 0.972 124 N CB 0.444 38.888 38.487 -0.070 0.000 1.210 124 N HN 0.546 nan 8.380 nan 0.000 0.547 125 K N -1.021 119.348 120.400 -0.051 0.000 3.160 125 K HA -0.158 4.163 4.320 0.002 0.000 0.280 125 K C 0.597 177.172 176.600 -0.043 0.000 1.154 125 K CA 0.256 56.516 56.287 -0.045 0.000 0.822 125 K CB -1.993 30.481 32.500 -0.043 0.000 1.239 125 K HN 0.260 nan 8.250 nan 0.000 0.489 126 V N 1.849 121.737 119.914 -0.043 0.000 2.407 126 V HA -0.259 3.862 4.120 0.002 0.000 0.248 126 V C 2.464 178.537 176.094 -0.034 0.000 1.055 126 V CA 2.502 64.779 62.300 -0.038 0.000 1.049 126 V CB -0.247 31.553 31.823 -0.038 0.000 0.662 126 V HN 0.522 nan 8.190 nan 0.000 0.455 127 D N -0.485 119.894 120.400 -0.035 0.000 2.221 127 D HA -0.266 4.375 4.640 0.002 0.000 0.204 127 D C 1.588 177.870 176.300 -0.030 0.000 0.982 127 D CA 1.550 55.531 54.000 -0.031 0.000 0.857 127 D CB -0.723 40.057 40.800 -0.032 0.000 0.934 127 D HN 0.595 nan 8.370 nan 0.000 0.475 128 N N -0.309 118.372 118.700 -0.032 0.000 2.268 128 N HA 0.072 4.813 4.740 0.002 0.000 0.204 128 N C -0.619 174.872 175.510 -0.032 0.000 1.124 128 N CA -0.258 52.773 53.050 -0.031 0.000 0.838 128 N CB 0.650 39.117 38.487 -0.032 0.000 0.994 128 N HN -0.102 nan 8.380 nan 0.000 0.489 129 V N 2.020 121.915 119.914 -0.033 0.000 2.432 129 V HA 0.041 4.162 4.120 0.002 0.000 0.271 129 V C 0.785 176.863 176.094 -0.027 0.000 1.046 129 V CA -0.121 62.159 62.300 -0.034 0.000 0.945 129 V CB 1.454 33.255 31.823 -0.038 0.000 0.992 129 V HN 0.350 nan 8.190 nan 0.000 0.471 130 Q N 3.573 123.358 119.800 -0.026 0.000 1.942 130 Q HA -0.056 4.285 4.340 0.002 0.000 0.203 130 Q C 0.185 176.174 176.000 -0.017 0.000 0.987 130 Q CA 1.295 57.086 55.803 -0.020 0.000 0.844 130 Q CB 0.073 28.800 28.738 -0.019 0.000 0.911 130 Q HN 0.710 nan 8.270 nan 0.000 0.423 131 E N 1.614 121.803 120.200 -0.017 0.000 2.014 131 E HA 0.043 4.394 4.350 0.002 0.000 0.275 131 E C 0.073 176.666 176.600 -0.013 0.000 0.997 131 E CA -0.246 56.146 56.400 -0.013 0.000 0.804 131 E CB 0.887 30.581 29.700 -0.010 0.000 1.090 131 E HN 0.234 nan 8.360 nan 0.000 0.401 132 K N 1.593 121.986 120.400 -0.012 0.000 2.442 132 K HA -0.200 4.121 4.320 0.002 0.000 0.200 132 K C 1.466 178.064 176.600 -0.004 0.000 1.045 132 K CA 1.374 57.655 56.287 -0.010 0.000 0.937 132 K CB -0.193 32.301 32.500 -0.010 0.000 0.757 132 K HN 0.338 nan 8.250 nan 0.000 0.474 133 A N 2.071 124.889 122.820 -0.002 0.000 1.841 133 A HA -0.179 4.142 4.320 0.002 0.000 0.214 133 A C 1.615 179.205 177.584 0.010 0.000 1.195 133 A CA 1.629 53.668 52.037 0.003 0.000 0.611 133 A CB -0.829 18.172 19.000 0.002 0.000 0.835 133 A HN 0.353 nan 8.150 nan 0.000 0.443 134 D N -0.408 119.996 120.400 0.006 0.000 2.347 134 D HA -0.171 4.470 4.640 0.002 0.000 0.208 134 D C 1.528 177.851 176.300 0.038 0.000 0.994 134 D CA 0.824 54.833 54.000 0.014 0.000 0.924 134 D CB -0.286 40.507 40.800 -0.011 0.000 0.892 134 D HN 0.270 nan 8.370 nan 0.000 0.471 135 L N 0.250 121.491 121.223 0.030 0.000 1.988 135 L HA -0.094 4.247 4.340 0.002 0.000 0.207 135 L C 2.206 179.125 176.870 0.082 0.000 1.071 135 L CA 1.121 55.992 54.840 0.051 0.000 0.744 135 L CB -1.134 40.938 42.059 0.022 0.000 0.893 135 L HN 0.064 nan 8.230 nan 0.000 0.433 136 L N 0.515 121.768 121.223 0.050 0.000 1.997 136 L HA -0.178 4.163 4.340 0.002 0.000 0.216 136 L C -0.536 176.369 176.870 0.059 0.000 1.074 136 L CA 2.424 57.290 54.840 0.043 0.000 0.763 136 L CB -2.114 39.961 42.059 0.026 0.000 0.890 136 L HN 0.188 nan 8.230 nan 0.000 0.434 137 P HA -0.155 nan 4.420 nan 0.000 0.216 137 P C 1.370 178.741 177.300 0.119 0.000 1.153 137 P CA 1.678 64.822 63.100 0.073 0.000 0.848 137 P CB -0.157 31.580 31.700 0.062 0.000 0.787 138 H N -0.217 118.889 119.070 0.060 0.000 2.321 138 H HA -0.047 4.510 4.556 0.002 0.000 0.300 138 H C 1.855 177.226 175.328 0.072 0.000 1.087 138 H CA 1.470 57.582 56.048 0.108 0.000 1.319 138 H CB -0.932 28.878 29.762 0.080 0.000 1.379 138 H HN -0.070 nan 8.280 nan 0.000 0.501 139 L N 0.016 121.275 121.223 0.059 0.000 2.131 139 L HA -0.205 4.136 4.340 0.002 0.000 0.210 139 L C 2.408 179.233 176.870 -0.075 0.000 1.092 139 L CA 1.417 56.234 54.840 -0.038 0.000 0.759 139 L CB -0.430 41.633 42.059 0.007 0.000 0.903 139 L HN 0.498 nan 8.230 nan 0.000 0.435 140 Q N -0.920 118.869 119.800 -0.019 0.000 2.123 140 Q HA -0.188 4.153 4.340 0.002 0.000 0.199 140 Q C 2.144 178.132 176.000 -0.020 0.000 0.966 140 Q CA 1.292 57.089 55.803 -0.011 0.000 0.845 140 Q CB -0.182 28.567 28.738 0.019 0.000 0.907 140 Q HN 0.419 nan 8.270 nan 0.000 0.439 141 F N 1.770 121.612 119.950 -0.180 0.000 2.102 141 F HA -0.157 4.371 4.527 0.002 0.000 0.298 141 F C 1.727 177.332 175.800 -0.326 0.000 1.105 141 F CA 1.192 59.041 58.000 -0.252 0.000 1.239 141 F CB -0.441 38.367 39.000 -0.319 0.000 0.991 141 F HN -0.071 nan 8.300 nan 0.000 0.474 142 L N 0.462 121.186 121.223 -0.833 0.000 2.012 142 L HA -0.223 4.118 4.340 0.002 0.000 0.210 142 L C 2.837 179.505 176.870 -0.336 0.000 1.073 142 L CA 1.445 55.780 54.840 -0.842 0.000 0.748 142 L CB -1.370 40.356 42.059 -0.555 0.000 0.891 142 L HN 0.276 nan 8.230 nan 0.000 0.431 143 A N -0.082 122.648 122.820 -0.150 0.000 2.076 143 A HA -0.179 4.142 4.320 0.002 0.000 0.220 143 A C 2.374 179.930 177.584 -0.048 0.000 1.160 143 A CA 1.849 53.904 52.037 0.030 0.000 0.653 143 A CB -0.541 18.473 19.000 0.023 0.000 0.801 143 A HN 0.557 nan 8.150 nan 0.000 0.455 144 S N -1.088 114.531 115.700 -0.136 0.000 2.562 144 S HA -0.033 4.438 4.470 0.002 0.000 0.221 144 S C 1.575 176.083 174.600 -0.153 0.000 0.975 144 S CA 0.478 58.611 58.200 -0.112 0.000 0.918 144 S CB -0.084 63.085 63.200 -0.052 0.000 0.772 144 S HN 0.550 nan 8.310 nan 0.000 0.531 145 Q N 1.106 120.766 119.800 -0.232 0.000 2.167 145 Q HA 0.189 4.530 4.340 0.002 0.000 0.202 145 Q C 1.007 176.885 176.000 -0.203 0.000 0.970 145 Q CA 1.006 56.690 55.803 -0.198 0.000 0.855 145 Q CB -0.321 28.282 28.738 -0.226 0.000 0.911 145 Q HN 0.917 nan 8.270 nan 0.000 0.438 146 M N -3.315 116.055 119.600 -0.383 0.000 3.069 146 M HA 0.256 4.737 4.480 0.002 0.000 0.274 146 M C -1.265 174.651 176.300 -0.640 0.000 1.146 146 M CA -0.600 54.413 55.300 -0.478 0.000 0.807 146 M CB 1.498 33.816 32.600 -0.470 0.000 1.621 146 M HN -0.149 nan 8.290 nan 0.000 0.521 147 N N 0.881 119.325 118.700 -0.427 0.000 2.466 147 N HA 0.309 5.050 4.740 0.002 0.000 0.263 147 N C -1.673 173.661 175.510 -0.293 0.000 1.178 147 N CA -0.321 52.562 53.050 -0.278 0.000 0.983 147 N CB 0.249 38.656 38.487 -0.134 0.000 1.331 147 N HN 0.384 nan 8.380 nan 0.000 0.500 148 F N 2.586 122.542 119.950 0.010 0.000 2.399 148 F HA 0.107 4.635 4.527 0.002 0.000 0.342 148 F C 1.216 177.030 175.800 0.023 0.000 1.106 148 F CA -0.840 57.174 58.000 0.024 0.000 1.196 148 F CB 0.835 39.849 39.000 0.023 0.000 1.163 148 F HN 0.375 nan 8.300 nan 0.000 0.547 149 L N 0.991 122.357 121.223 0.238 0.000 2.265 149 L HA 0.042 4.383 4.340 0.002 0.000 0.215 149 L C 0.112 177.061 176.870 0.132 0.000 1.117 149 L CA 1.765 56.697 54.840 0.153 0.000 0.782 149 L CB -0.766 41.380 42.059 0.145 0.000 0.914 149 L HN 0.674 nan 8.230 nan 0.000 0.441 150 D N -1.984 118.505 120.400 0.149 0.000 2.798 150 D HA 0.326 4.967 4.640 0.002 0.000 0.265 150 D C -1.436 174.886 176.300 0.036 0.000 1.223 150 D CA -0.381 53.667 54.000 0.080 0.000 0.743 150 D CB 0.909 41.739 40.800 0.050 0.000 1.276 150 D HN -0.075 nan 8.370 nan 0.000 0.421 151 I N 1.481 122.044 120.570 -0.012 0.000 2.512 151 I HA 0.408 4.579 4.170 0.002 0.000 0.287 151 I C -0.705 175.371 176.117 -0.068 0.000 1.069 151 I CA -1.059 60.188 61.300 -0.089 0.000 1.056 151 I CB 2.298 40.245 38.000 -0.088 0.000 1.229 151 I HN 0.166 nan 8.210 nan 0.000 0.429 152 V N 8.330 128.191 119.914 -0.088 0.000 2.532 152 V HA 0.603 4.724 4.120 0.002 0.000 0.294 152 V C -2.618 173.432 176.094 -0.074 0.000 1.036 152 V CA -1.712 60.549 62.300 -0.064 0.000 0.876 152 V CB 2.378 34.172 31.823 -0.049 0.000 1.012 152 V HN 0.491 nan 8.190 nan 0.000 0.432 153 P HA 0.517 nan 4.420 nan 0.000 0.279 153 P C -0.622 176.646 177.300 -0.053 0.000 1.239 153 P CA -0.108 62.957 63.100 -0.057 0.000 0.789 153 P CB 1.395 33.071 31.700 -0.041 0.000 0.933 154 I N -2.011 118.525 120.570 -0.057 0.000 3.102 154 I HA 0.610 4.781 4.170 0.002 0.000 0.310 154 I C -1.090 174.995 176.117 -0.053 0.000 1.246 154 I CA -1.137 60.130 61.300 -0.055 0.000 0.979 154 I CB 2.370 40.333 38.000 -0.061 0.000 1.267 154 I HN 0.195 nan 8.210 nan 0.000 0.451 155 S N 1.951 117.621 115.700 -0.051 0.000 2.640 155 S HA 0.693 5.164 4.470 0.002 0.000 0.320 155 S C 0.702 175.269 174.600 -0.054 0.000 1.097 155 S CA 0.053 58.223 58.200 -0.050 0.000 1.092 155 S CB 1.436 64.610 63.200 -0.045 0.000 0.988 155 S HN 0.957 nan 8.310 nan 0.000 0.470 156 A N 3.945 126.731 122.820 -0.056 0.000 1.972 156 A HA -0.056 4.265 4.320 0.002 0.000 0.219 156 A C 1.895 179.447 177.584 -0.055 0.000 1.169 156 A CA 1.715 53.716 52.037 -0.060 0.000 0.635 156 A CB -0.635 18.329 19.000 -0.061 0.000 0.810 156 A HN 0.891 nan 8.150 nan 0.000 0.446 157 E N -0.946 119.225 120.200 -0.049 0.000 2.051 157 E HA -0.143 4.208 4.350 0.002 0.000 0.192 157 E C 1.896 178.470 176.600 -0.043 0.000 0.991 157 E CA 1.686 58.060 56.400 -0.044 0.000 0.799 157 E CB -0.029 29.646 29.700 -0.041 0.000 0.748 157 E HN 0.582 nan 8.360 nan 0.000 0.449 158 T N -1.512 113.014 114.554 -0.046 0.000 2.978 158 T HA 0.077 4.428 4.350 0.002 0.000 0.262 158 T C 1.282 175.947 174.700 -0.057 0.000 1.063 158 T CA 0.964 63.035 62.100 -0.047 0.000 1.140 158 T CB 0.239 69.080 68.868 -0.044 0.000 0.886 158 T HN 0.466 nan 8.240 nan 0.000 0.470 159 G N 0.990 109.754 108.800 -0.059 0.000 2.194 159 G HA2 -0.200 3.761 3.960 0.002 0.000 0.236 159 G HA3 -0.200 3.761 3.960 0.002 0.000 0.236 159 G C 0.129 174.991 174.900 -0.063 0.000 0.987 159 G CA -0.013 45.047 45.100 -0.068 0.000 0.635 159 G HN 0.572 nan 8.290 nan 0.000 0.520 160 L N 1.217 122.407 121.223 -0.056 0.000 2.700 160 L HA 0.385 4.726 4.340 0.002 0.000 0.272 160 L C 0.987 177.827 176.870 -0.050 0.000 1.176 160 L CA 1.514 56.324 54.840 -0.050 0.000 0.961 160 L CB -0.636 41.397 42.059 -0.044 0.000 1.249 160 L HN 0.371 nan 8.230 nan 0.000 0.487 161 N N 1.990 120.661 118.700 -0.048 0.000 2.948 161 N HA -0.212 4.529 4.740 0.002 0.000 0.239 161 N C 0.970 176.450 175.510 -0.050 0.000 0.954 161 N CA 1.071 54.094 53.050 -0.046 0.000 0.941 161 N CB -1.392 37.069 38.487 -0.043 0.000 1.101 161 N HN 0.446 nan 8.380 nan 0.000 0.579 162 V N 1.530 121.410 119.914 -0.058 0.000 2.548 162 V HA -0.208 3.913 4.120 0.002 0.000 0.249 162 V C 2.149 178.207 176.094 -0.060 0.000 1.055 162 V CA 2.288 64.550 62.300 -0.064 0.000 1.065 162 V CB -0.287 31.490 31.823 -0.076 0.000 0.681 162 V HN 0.459 nan 8.190 nan 0.000 0.462 163 D N -0.565 119.801 120.400 -0.058 0.000 2.221 163 D HA -0.197 4.444 4.640 0.002 0.000 0.204 163 D C 1.830 178.106 176.300 -0.040 0.000 0.982 163 D CA 1.836 55.805 54.000 -0.052 0.000 0.857 163 D CB -0.694 40.077 40.800 -0.049 0.000 0.934 163 D HN 0.422 nan 8.370 nan 0.000 0.475 164 T N 1.010 115.542 114.554 -0.037 0.000 2.821 164 T HA -0.010 4.341 4.350 0.002 0.000 0.267 164 T C 2.007 176.694 174.700 -0.022 0.000 1.046 164 T CA 0.547 62.630 62.100 -0.028 0.000 1.139 164 T CB 0.033 68.885 68.868 -0.028 0.000 0.871 164 T HN 0.158 nan 8.240 nan 0.000 0.454 165 I N 1.699 122.253 120.570 -0.027 0.000 2.315 165 I HA -0.083 4.088 4.170 0.002 0.000 0.248 165 I C 2.940 179.057 176.117 -0.000 0.000 1.117 165 I CA 1.024 62.314 61.300 -0.016 0.000 1.404 165 I CB -1.419 36.566 38.000 -0.025 0.000 1.071 165 I HN 0.191 nan 8.210 nan 0.000 0.419 166 A N 1.136 123.948 122.820 -0.014 0.000 1.902 166 A HA -0.114 4.207 4.320 0.002 0.000 0.217 166 A C 2.579 180.158 177.584 -0.008 0.000 1.181 166 A CA 1.963 53.997 52.037 -0.006 0.000 0.623 166 A CB -0.718 18.257 19.000 -0.042 0.000 0.818 166 A HN 0.410 nan 8.150 nan 0.000 0.443 167 A N -0.272 122.534 122.820 -0.024 0.000 1.969 167 A HA -0.016 4.305 4.320 0.002 0.000 0.218 167 A C 2.107 179.687 177.584 -0.007 0.000 1.169 167 A CA 1.403 53.418 52.037 -0.038 0.000 0.635 167 A CB -0.538 18.441 19.000 -0.036 0.000 0.810 167 A HN 0.509 nan 8.150 nan 0.000 0.445 168 I N -0.675 119.909 120.570 0.023 0.000 2.202 168 I HA -0.190 3.981 4.170 0.002 0.000 0.242 168 I C 2.361 178.553 176.117 0.125 0.000 1.091 168 I CA 0.985 62.334 61.300 0.080 0.000 1.368 168 I CB -0.501 37.526 38.000 0.046 0.000 1.058 168 I HN 0.135 nan 8.210 nan 0.000 0.410 169 V N 1.005 120.950 119.914 0.051 0.000 2.250 169 V HA -0.379 3.742 4.120 0.002 0.000 0.250 169 V C 2.671 178.807 176.094 0.069 0.000 1.060 169 V CA 2.257 64.588 62.300 0.052 0.000 1.030 169 V CB -0.819 31.050 31.823 0.077 0.000 0.643 169 V HN 0.412 nan 8.190 nan 0.000 0.445 170 R N -0.223 120.283 120.500 0.010 0.000 2.096 170 R HA -0.230 4.111 4.340 0.002 0.000 0.240 170 R C 2.457 178.726 176.300 -0.051 0.000 1.139 170 R CA 2.002 58.056 56.100 -0.077 0.000 0.952 170 R CB -0.278 29.860 30.300 -0.270 0.000 0.854 170 R HN 0.457 nan 8.270 nan 0.000 0.436 171 K N -0.981 119.411 120.400 -0.013 0.000 2.211 171 K HA -0.176 4.145 4.320 0.002 0.000 0.204 171 K C 1.081 177.658 176.600 -0.039 0.000 1.047 171 K CA 1.502 57.770 56.287 -0.031 0.000 0.935 171 K CB -0.053 32.447 32.500 -0.001 0.000 0.728 171 K HN 0.389 nan 8.250 nan 0.000 0.452 172 H N -0.554 118.510 119.070 -0.011 0.000 2.517 172 H HA 0.186 4.743 4.556 0.002 0.000 0.282 172 H C -0.503 174.848 175.328 0.039 0.000 1.023 172 H CA -0.047 56.012 56.048 0.019 0.000 1.169 172 H CB 0.059 29.838 29.762 0.028 0.000 1.454 172 H HN -0.050 nan 8.280 nan 0.000 0.556 173 L N 3.811 125.117 121.223 0.137 0.000 2.325 173 L HA 0.230 4.571 4.340 0.002 0.000 0.284 173 L C -1.976 175.027 176.870 0.222 0.000 1.089 173 L CA -2.066 52.870 54.840 0.159 0.000 0.836 173 L CB 0.467 42.648 42.059 0.203 0.000 1.184 173 L HN -0.006 nan 8.230 nan 0.000 0.444 174 P HA -0.065 nan 4.420 nan 0.000 0.267 174 P C -0.306 177.127 177.300 0.222 0.000 1.200 174 P CA -0.155 63.052 63.100 0.178 0.000 0.772 174 P CB 0.657 32.423 31.700 0.110 0.000 0.855 175 E N 0.940 121.245 120.200 0.176 0.000 2.415 175 E HA 0.337 4.688 4.350 0.002 0.000 0.260 175 E C -0.628 175.891 176.600 -0.135 0.000 1.016 175 E CA -0.012 56.322 56.400 -0.109 0.000 0.924 175 E CB 0.013 29.629 29.700 -0.139 0.000 0.961 175 E HN 0.546 nan 8.360 nan 0.000 0.459 176 A N 3.568 126.260 122.820 -0.214 0.000 2.583 176 A HA 0.294 4.615 4.320 0.002 0.000 0.292 176 A C -0.486 176.993 177.584 -0.174 0.000 1.045 176 A CA -0.686 51.254 52.037 -0.163 0.000 0.672 176 A CB 1.667 20.592 19.000 -0.125 0.000 1.283 176 A HN 0.494 nan 8.150 nan 0.000 0.419 177 T N 0.670 115.120 114.554 -0.173 0.000 2.898 177 T HA 0.365 4.716 4.350 0.002 0.000 0.301 177 T C 0.218 174.858 174.700 -0.100 0.000 1.049 177 T CA 0.150 62.154 62.100 -0.160 0.000 1.095 177 T CB -0.196 68.578 68.868 -0.157 0.000 0.976 177 T HN 0.480 nan 8.240 nan 0.000 0.539 178 H N 3.511 122.460 119.070 -0.201 0.000 2.964 178 H HA 0.037 4.594 4.556 0.002 0.000 0.328 178 H C 1.037 176.251 175.328 -0.189 0.000 1.030 178 H CA -0.723 55.223 56.048 -0.170 0.000 1.445 178 H CB 0.699 30.413 29.762 -0.080 0.000 1.449 178 H HN 0.677 nan 8.280 nan 0.000 0.581 179 H N 3.173 122.230 119.070 -0.021 0.000 2.299 179 H HA -0.065 4.492 4.556 0.002 0.000 0.302 179 H C 0.274 175.379 175.328 -0.372 0.000 1.078 179 H CA 1.030 56.942 56.048 -0.227 0.000 1.323 179 H CB 0.116 29.691 29.762 -0.313 0.000 1.381 179 H HN 0.378 nan 8.280 nan 0.000 0.498 180 F N 0.624 120.568 119.950 -0.010 0.000 2.397 180 F HA 0.319 4.847 4.527 0.002 0.000 0.331 180 F C -1.636 174.143 175.800 -0.035 0.000 1.090 180 F CA -2.499 55.418 58.000 -0.138 0.000 1.065 180 F CB 0.666 39.558 39.000 -0.181 0.000 1.184 180 F HN -0.085 nan 8.300 nan 0.000 0.499 181 P HA 0.023 nan 4.420 nan 0.000 0.270 181 P C 0.511 177.947 177.300 0.227 0.000 1.223 181 P CA 0.006 63.224 63.100 0.197 0.000 0.785 181 P CB 0.646 32.503 31.700 0.262 0.000 0.923 182 E N 0.246 120.549 120.200 0.173 0.000 2.110 182 E HA -0.171 4.180 4.350 0.002 0.000 0.193 182 E C 0.109 176.788 176.600 0.131 0.000 0.988 182 E CA 1.091 57.574 56.400 0.138 0.000 0.804 182 E CB 0.047 29.810 29.700 0.105 0.000 0.745 182 E HN 0.414 nan 8.360 nan 0.000 0.458 183 D N -0.510 119.980 120.400 0.150 0.000 2.892 183 D HA 0.027 4.668 4.640 0.002 0.000 0.291 183 D C -1.168 175.223 176.300 0.151 0.000 1.341 183 D CA -0.203 53.874 54.000 0.128 0.000 0.844 183 D CB -0.068 40.787 40.800 0.092 0.000 1.093 183 D HN 0.131 nan 8.370 nan 0.000 0.480 184 Y N 0.834 121.162 120.300 0.046 0.000 2.425 184 Y HA 0.144 4.695 4.550 0.002 0.000 0.331 184 Y C 0.527 176.412 175.900 -0.024 0.000 1.157 184 Y CA 0.013 58.140 58.100 0.044 0.000 1.372 184 Y CB 0.512 39.044 38.460 0.120 0.000 1.253 184 Y HN -0.008 nan 8.280 nan 0.000 0.536 185 I N 5.463 125.818 120.570 -0.358 0.000 2.308 185 I HA 0.051 4.222 4.170 0.002 0.000 0.293 185 I C 1.154 177.097 176.117 -0.289 0.000 1.078 185 I CA 0.168 61.291 61.300 -0.295 0.000 1.292 185 I CB 0.876 38.726 38.000 -0.250 0.000 1.423 185 I HN 0.764 nan 8.210 nan 0.000 0.493 186 T N -0.201 114.229 114.554 -0.208 0.000 3.081 186 T HA 0.064 4.415 4.350 0.002 0.000 0.250 186 T C 0.412 175.006 174.700 -0.176 0.000 1.100 186 T CA -0.007 62.012 62.100 -0.134 0.000 1.038 186 T CB -0.044 68.748 68.868 -0.126 0.000 0.962 186 T HN 0.450 nan 8.240 nan 0.000 0.516 187 D N 0.634 120.787 120.400 -0.412 0.000 2.469 187 D HA 0.369 5.010 4.640 0.002 0.000 0.251 187 D C 0.466 176.553 176.300 -0.354 0.000 1.173 187 D CA -0.646 53.095 54.000 -0.432 0.000 0.882 187 D CB 1.515 41.857 40.800 -0.764 0.000 1.129 187 D HN 0.110 nan 8.370 nan 0.000 0.549 188 R N 0.991 121.411 120.500 -0.133 0.000 2.334 188 R HA 0.131 4.472 4.340 0.002 0.000 0.216 188 R C 0.960 177.255 176.300 -0.008 0.000 0.905 188 R CA -0.199 55.868 56.100 -0.055 0.000 1.064 188 R CB 0.256 30.538 30.300 -0.030 0.000 1.046 188 R HN 0.385 nan 8.270 nan 0.000 0.508 189 S N 0.386 116.075 115.700 -0.017 0.000 2.568 189 S HA -0.045 4.426 4.470 0.002 0.000 0.282 189 S C 0.990 175.564 174.600 -0.044 0.000 1.338 189 S CA -0.440 57.731 58.200 -0.048 0.000 1.045 189 S CB 1.228 64.388 63.200 -0.066 0.000 0.873 189 S HN 0.233 nan 8.310 nan 0.000 0.516 190 Q N 1.292 120.958 119.800 -0.223 0.000 2.124 190 Q HA -0.168 4.173 4.340 0.002 0.000 0.202 190 Q C 2.394 178.184 176.000 -0.349 0.000 0.977 190 Q CA 1.493 57.104 55.803 -0.320 0.000 0.850 190 Q CB -0.227 28.032 28.738 -0.798 0.000 0.901 190 Q HN 0.853 nan 8.270 nan 0.000 0.429 191 R N 0.318 120.412 120.500 -0.677 0.000 2.096 191 R HA -0.214 4.127 4.340 0.002 0.000 0.240 191 R C 2.067 178.319 176.300 -0.080 0.000 1.139 191 R CA 1.632 57.417 56.100 -0.526 0.000 0.952 191 R CB -0.359 29.680 30.300 -0.436 0.000 0.854 191 R HN 0.262 nan 8.270 nan 0.000 0.436 192 F N 0.636 120.518 119.950 -0.114 0.000 2.146 192 F HA -0.171 4.357 4.527 0.001 0.000 0.298 192 F C 2.088 177.904 175.800 0.026 0.000 1.096 192 F CA 1.319 59.303 58.000 -0.027 0.000 1.275 192 F CB -0.093 38.891 39.000 -0.026 0.000 1.008 192 F HN 0.018 nan 8.300 nan 0.000 0.480 193 M N 0.467 120.202 119.600 0.226 0.000 2.202 193 M HA -0.146 4.335 4.480 0.002 0.000 0.262 193 M C 2.433 178.782 176.300 0.082 0.000 1.063 193 M CA 1.448 56.865 55.300 0.195 0.000 1.097 193 M CB -1.942 30.854 32.600 0.326 0.000 1.382 193 M HN 0.347 nan 8.290 nan 0.000 0.413 194 A N -0.415 122.502 122.820 0.160 0.000 1.855 194 A HA -0.123 4.198 4.320 0.002 0.000 0.215 194 A C 2.427 179.993 177.584 -0.030 0.000 1.191 194 A CA 2.115 54.229 52.037 0.129 0.000 0.613 194 A CB -0.872 18.317 19.000 0.314 0.000 0.829 194 A HN 0.484 nan 8.150 nan 0.000 0.442 195 S N -0.142 115.482 115.700 -0.127 0.000 2.372 195 S HA -0.242 4.229 4.470 0.002 0.000 0.227 195 S C 1.946 176.391 174.600 -0.258 0.000 1.044 195 S CA 1.803 59.870 58.200 -0.222 0.000 1.050 195 S CB -0.393 62.577 63.200 -0.384 0.000 0.901 195 S HN 0.686 nan 8.310 nan 0.000 0.447 196 E N 1.268 121.248 120.200 -0.366 0.000 2.110 196 E HA -0.070 4.281 4.350 0.002 0.000 0.193 196 E C 1.755 178.292 176.600 -0.106 0.000 0.988 196 E CA 1.040 57.294 56.400 -0.242 0.000 0.804 196 E CB -0.390 29.215 29.700 -0.159 0.000 0.745 196 E HN 0.590 nan 8.360 nan 0.000 0.458 197 I N -0.143 120.374 120.570 -0.088 0.000 2.286 197 I HA -0.209 3.962 4.170 0.002 0.000 0.245 197 I C 2.171 178.264 176.117 -0.039 0.000 1.104 197 I CA 0.763 62.028 61.300 -0.058 0.000 1.397 197 I CB -0.205 37.746 38.000 -0.081 0.000 1.072 197 I HN 0.143 nan 8.210 nan 0.000 0.417 198 I N 0.253 120.795 120.570 -0.047 0.000 2.179 198 I HA -0.290 3.881 4.170 0.002 0.000 0.242 198 I C 2.803 178.910 176.117 -0.017 0.000 1.088 198 I CA 1.158 62.441 61.300 -0.028 0.000 1.357 198 I CB -0.488 37.496 38.000 -0.026 0.000 1.051 198 I HN 0.187 nan 8.210 nan 0.000 0.409 199 R N 0.875 121.351 120.500 -0.040 0.000 2.117 199 R HA -0.248 4.093 4.340 0.002 0.000 0.243 199 R C 2.208 178.503 176.300 -0.008 0.000 1.143 199 R CA 1.830 57.912 56.100 -0.029 0.000 0.968 199 R CB -0.299 29.969 30.300 -0.053 0.000 0.863 199 R HN 0.414 nan 8.270 nan 0.000 0.444 200 E N 0.322 120.517 120.200 -0.007 0.000 2.107 200 E HA -0.158 4.193 4.350 0.002 0.000 0.191 200 E C 1.524 178.148 176.600 0.040 0.000 0.982 200 E CA 1.022 57.426 56.400 0.006 0.000 0.809 200 E CB 0.199 29.898 29.700 -0.000 0.000 0.756 200 E HN 0.047 nan 8.360 nan 0.000 0.459 201 K N 0.676 121.121 120.400 0.074 0.000 2.103 201 K HA 0.023 4.344 4.320 0.002 0.000 0.204 201 K C 2.168 178.909 176.600 0.235 0.000 1.052 201 K CA 0.435 56.839 56.287 0.195 0.000 0.945 201 K CB -0.423 32.167 32.500 0.150 0.000 0.722 201 K HN 0.140 nan 8.250 nan 0.000 0.443 202 L N -0.080 121.207 121.223 0.107 0.000 1.989 202 L HA -0.227 4.114 4.340 0.002 0.000 0.211 202 L C 2.318 179.231 176.870 0.071 0.000 1.071 202 L CA 1.506 56.395 54.840 0.082 0.000 0.749 202 L CB -0.379 41.698 42.059 0.029 0.000 0.890 202 L HN 0.251 nan 8.230 nan 0.000 0.431 203 M N -1.209 118.410 119.600 0.032 0.000 2.229 203 M HA -0.205 4.276 4.480 0.002 0.000 0.264 203 M C 2.371 178.651 176.300 -0.033 0.000 1.063 203 M CA 1.357 56.653 55.300 -0.007 0.000 1.114 203 M CB -0.334 32.255 32.600 -0.018 0.000 1.387 203 M HN 0.129 nan 8.290 nan 0.000 0.420 204 R N 0.575 121.052 120.500 -0.038 0.000 2.062 204 R HA -0.071 4.270 4.340 0.002 0.000 0.231 204 R C 1.497 177.606 176.300 -0.318 0.000 1.136 204 R CA 1.945 57.913 56.100 -0.220 0.000 0.948 204 R CB -0.371 29.735 30.300 -0.324 0.000 0.845 204 R HN 0.236 nan 8.270 nan 0.000 0.430 205 F N -0.526 119.407 119.950 -0.029 0.000 2.698 205 F HA 0.198 4.726 4.527 0.002 0.000 0.295 205 F C 1.647 177.430 175.800 -0.027 0.000 1.124 205 F CA 0.246 58.230 58.000 -0.027 0.000 1.426 205 F CB 0.184 39.168 39.000 -0.028 0.000 1.120 205 F HN -0.037 nan 8.300 nan 0.000 0.583 206 L N -0.974 120.316 121.223 0.112 0.000 2.249 206 L HA 0.195 4.536 4.340 0.002 0.000 0.207 206 L C 2.076 178.951 176.870 0.007 0.000 1.090 206 L CA 0.717 55.588 54.840 0.053 0.000 0.802 206 L CB -1.037 41.039 42.059 0.029 0.000 0.947 206 L HN 0.345 nan 8.230 nan 0.000 0.453 207 G N 0.721 109.509 108.800 -0.020 0.000 2.629 207 G HA2 -0.473 3.488 3.960 0.002 0.000 0.313 207 G HA3 -0.473 3.488 3.960 0.002 0.000 0.313 207 G C 1.014 175.891 174.900 -0.037 0.000 1.217 207 G CA 0.775 45.853 45.100 -0.037 0.000 0.994 207 G HN 0.398 nan 8.290 nan 0.000 0.549 208 A N 0.216 123.019 122.820 -0.029 0.000 1.970 208 A HA 0.231 4.552 4.320 0.002 0.000 0.216 208 A C 2.121 179.687 177.584 -0.031 0.000 1.170 208 A CA 2.075 54.094 52.037 -0.030 0.000 0.645 208 A CB -0.519 18.470 19.000 -0.019 0.000 0.816 208 A HN 0.960 nan 8.150 nan 0.000 0.447 209 E N 0.059 120.247 120.200 -0.021 0.000 2.347 209 E HA 0.032 4.383 4.350 0.002 0.000 0.196 209 E C 0.835 177.417 176.600 -0.029 0.000 1.008 209 E CA 0.038 56.428 56.400 -0.016 0.000 0.852 209 E CB -0.583 29.115 29.700 -0.003 0.000 0.783 209 E HN 0.608 nan 8.360 nan 0.000 0.505 210 L N 3.464 124.660 121.223 -0.046 0.000 2.562 210 L HA 0.143 4.484 4.340 0.002 0.000 0.271 210 L C -2.142 174.659 176.870 -0.116 0.000 1.167 210 L CA -1.663 53.139 54.840 -0.064 0.000 0.917 210 L CB 0.377 42.396 42.059 -0.066 0.000 1.187 210 L HN -0.119 nan 8.230 nan 0.000 0.482 211 P HA 0.118 nan 4.420 nan 0.000 0.277 211 P C -1.046 176.170 177.300 -0.140 0.000 1.276 211 P CA -0.163 62.893 63.100 -0.073 0.000 0.788 211 P CB 0.448 32.151 31.700 0.005 0.000 1.114 212 Y N -1.286 119.012 120.300 -0.003 0.000 2.295 212 Y HA 0.104 4.655 4.550 0.002 0.000 0.331 212 Y C 1.678 177.572 175.900 -0.010 0.000 1.311 212 Y CA 0.763 58.859 58.100 -0.006 0.000 1.430 212 Y CB 0.140 38.595 38.460 -0.008 0.000 1.339 212 Y HN 0.383 nan 8.280 nan 0.000 0.552 213 S N -0.816 114.997 115.700 0.189 0.000 3.587 213 S HA -0.134 4.337 4.470 0.002 0.000 0.337 213 S C -0.520 174.104 174.600 0.040 0.000 1.119 213 S CA 0.210 58.463 58.200 0.088 0.000 0.976 213 S CB -1.936 61.304 63.200 0.067 0.000 0.922 213 S HN 0.387 nan 8.310 nan 0.000 0.503 214 V N 2.213 122.143 119.914 0.027 0.000 2.583 214 V HA 0.572 4.693 4.120 0.002 0.000 0.287 214 V C 0.883 176.978 176.094 0.002 0.000 1.051 214 V CA 0.306 62.610 62.300 0.006 0.000 1.010 214 V CB 1.491 33.311 31.823 -0.004 0.000 0.988 214 V HN 0.610 nan 8.190 nan 0.000 0.478 215 T N 1.847 116.397 114.554 -0.006 0.000 2.876 215 T HA 0.766 5.117 4.350 0.002 0.000 0.289 215 T C -0.793 173.901 174.700 -0.010 0.000 1.014 215 T CA -0.713 61.382 62.100 -0.009 0.000 0.986 215 T CB 1.757 70.617 68.868 -0.013 0.000 1.021 215 T HN 0.280 nan 8.240 nan 0.000 0.458 216 V N 2.109 122.014 119.914 -0.015 0.000 2.630 216 V HA 0.736 4.857 4.120 0.002 0.000 0.305 216 V C -0.050 176.037 176.094 -0.011 0.000 1.046 216 V CA -0.629 61.663 62.300 -0.014 0.000 0.934 216 V CB 1.488 33.290 31.823 -0.036 0.000 1.003 216 V HN 1.084 nan 8.190 nan 0.000 0.451 217 E N 3.033 123.240 120.200 0.012 0.000 2.335 217 E HA 0.372 4.723 4.350 0.002 0.000 0.280 217 E C -1.800 174.833 176.600 0.054 0.000 0.918 217 E CA -0.703 55.710 56.400 0.022 0.000 0.765 217 E CB 1.918 31.631 29.700 0.021 0.000 1.218 217 E HN 0.519 nan 8.360 nan 0.000 0.425 218 I N 4.711 125.318 120.570 0.062 0.000 2.287 218 I HA 0.108 4.279 4.170 0.002 0.000 0.290 218 I C 0.974 177.160 176.117 0.114 0.000 1.069 218 I CA 0.203 61.568 61.300 0.108 0.000 1.237 218 I CB 0.735 38.818 38.000 0.138 0.000 1.418 218 I HN 0.730 nan 8.210 nan 0.000 0.481 219 E N 4.937 125.208 120.200 0.118 0.000 2.274 219 E HA -0.083 4.268 4.350 0.002 0.000 0.194 219 E C 0.821 177.489 176.600 0.114 0.000 0.996 219 E CA 0.608 57.069 56.400 0.102 0.000 0.840 219 E CB 0.362 30.118 29.700 0.094 0.000 0.772 219 E HN 0.465 nan 8.360 nan 0.000 0.491 220 R N 0.022 120.612 120.500 0.149 0.000 2.515 220 R HA 0.268 4.609 4.340 0.002 0.000 0.278 220 R C -2.148 174.279 176.300 0.212 0.000 1.107 220 R CA -0.464 55.730 56.100 0.156 0.000 0.945 220 R CB 0.781 31.153 30.300 0.120 0.000 1.219 220 R HN -0.073 nan 8.270 nan 0.000 0.434 221 F N 6.093 126.085 119.950 0.069 0.000 2.553 221 F HA 0.522 5.050 4.527 0.001 0.000 0.335 221 F C -1.278 174.575 175.800 0.088 0.000 1.148 221 F CA -0.418 57.622 58.000 0.066 0.000 0.963 221 F CB 1.764 40.774 39.000 0.017 0.000 1.217 221 F HN 0.367 nan 8.300 nan 0.000 0.441 222 V N 2.331 122.248 119.914 0.006 0.000 3.078 222 V HA 0.841 4.962 4.120 0.002 0.000 0.311 222 V C -1.054 175.121 176.094 0.135 0.000 1.138 222 V CA -0.636 61.734 62.300 0.116 0.000 1.007 222 V CB 1.834 33.706 31.823 0.081 0.000 1.045 222 V HN 0.754 nan 8.190 nan 0.000 0.432 223 S N 2.598 118.384 115.700 0.142 0.000 2.462 223 S HA 0.602 5.073 4.470 0.002 0.000 0.294 223 S C -0.201 174.360 174.600 -0.064 0.000 1.144 223 S CA -0.573 57.605 58.200 -0.036 0.000 1.088 223 S CB 0.791 63.923 63.200 -0.113 0.000 1.009 223 S HN 1.324 nan 8.310 nan 0.000 0.484 224 N N 1.875 120.509 118.700 -0.110 0.000 2.366 224 N HA 0.198 4.939 4.740 0.002 0.000 0.277 224 N C 0.593 176.057 175.510 -0.077 0.000 1.275 224 N CA -0.715 52.291 53.050 -0.074 0.000 0.964 224 N CB -0.024 38.422 38.487 -0.068 0.000 1.167 224 N HN 0.702 nan 8.380 nan 0.000 0.568 225 E N -1.213 118.954 120.200 -0.055 0.000 2.110 225 E HA -0.164 4.187 4.350 0.002 0.000 0.193 225 E C 1.179 177.745 176.600 -0.057 0.000 0.988 225 E CA 0.618 56.990 56.400 -0.048 0.000 0.804 225 E CB -0.102 29.578 29.700 -0.035 0.000 0.745 225 E HN 0.411 nan 8.360 nan 0.000 0.458 226 R N 0.824 121.286 120.500 -0.063 0.000 2.346 226 R HA -0.058 4.283 4.340 0.002 0.000 0.208 226 R C 0.627 176.876 176.300 -0.085 0.000 1.052 226 R CA 0.724 56.788 56.100 -0.061 0.000 1.116 226 R CB -0.723 29.547 30.300 -0.050 0.000 1.003 226 R HN 0.334 nan 8.270 nan 0.000 0.482 227 G N -0.169 108.561 108.800 -0.116 0.000 2.203 227 G HA2 -0.288 3.673 3.960 0.002 0.000 0.263 227 G HA3 -0.288 3.673 3.960 0.002 0.000 0.263 227 G C 0.290 175.030 174.900 -0.266 0.000 1.012 227 G CA 0.562 45.563 45.100 -0.165 0.000 0.749 227 G HN 0.644 nan 8.290 nan 0.000 0.512 228 G N -1.693 106.947 108.800 -0.266 0.000 2.795 228 G HA2 0.702 4.663 3.960 0.002 0.000 0.267 228 G HA3 0.702 4.663 3.960 0.002 0.000 0.267 228 G C -1.001 173.626 174.900 -0.454 0.000 1.362 228 G CA -1.134 43.795 45.100 -0.286 0.000 1.048 228 G HN 0.245 nan 8.290 nan 0.000 0.547 229 Y N -1.173 119.118 120.300 -0.015 0.000 2.536 229 Y HA 0.500 5.051 4.550 0.002 0.000 0.347 229 Y C -0.934 174.918 175.900 -0.079 0.000 1.000 229 Y CA -1.125 56.915 58.100 -0.101 0.000 1.051 229 Y CB 2.714 41.078 38.460 -0.160 0.000 1.259 229 Y HN 0.483 nan 8.280 nan 0.000 0.468 230 D N 2.360 122.793 120.400 0.054 0.000 2.505 230 D HA 0.507 5.148 4.640 0.002 0.000 0.250 230 D C -1.396 174.897 176.300 -0.011 0.000 1.164 230 D CA -0.073 53.969 54.000 0.070 0.000 0.870 230 D CB 0.557 41.397 40.800 0.066 0.000 1.160 230 D HN 0.454 nan 8.370 nan 0.000 0.549 231 I N 2.910 123.490 120.570 0.017 0.000 2.433 231 I HA 0.381 4.552 4.170 0.002 0.000 0.292 231 I C -0.395 175.776 176.117 0.090 0.000 1.001 231 I CA -0.995 60.307 61.300 0.003 0.000 1.119 231 I CB 1.840 39.827 38.000 -0.021 0.000 1.289 231 I HN 0.187 nan 8.210 nan 0.000 0.438 232 N N 4.050 122.831 118.700 0.135 0.000 2.476 232 N HA 0.485 5.226 4.740 0.002 0.000 0.257 232 N C -0.278 175.345 175.510 0.189 0.000 0.970 232 N CA -0.247 52.914 53.050 0.185 0.000 0.938 232 N CB 2.038 40.648 38.487 0.204 0.000 1.144 232 N HN 0.777 nan 8.380 nan 0.000 0.500 233 G N 0.854 109.766 108.800 0.188 0.000 2.371 233 G HA2 0.552 4.513 3.960 0.002 0.000 0.326 233 G HA3 0.552 4.513 3.960 0.002 0.000 0.326 233 G C -1.085 173.953 174.900 0.230 0.000 1.127 233 G CA -0.280 44.916 45.100 0.161 0.000 0.885 233 G HN 0.429 nan 8.290 nan 0.000 0.477 234 L N 2.957 124.288 121.223 0.179 0.000 2.372 234 L HA 0.586 4.927 4.340 0.002 0.000 0.273 234 L C -0.711 176.225 176.870 0.110 0.000 0.989 234 L CA -0.656 54.303 54.840 0.198 0.000 0.841 234 L CB 1.255 43.410 42.059 0.159 0.000 1.225 234 L HN 0.430 nan 8.230 nan 0.000 0.414 235 I N 6.023 126.660 120.570 0.112 0.000 2.315 235 I HA 0.343 4.514 4.170 0.002 0.000 0.291 235 I C -0.730 175.402 176.117 0.025 0.000 1.006 235 I CA -0.334 60.998 61.300 0.053 0.000 1.265 235 I CB 1.164 39.193 38.000 0.047 0.000 1.387 235 I HN 0.475 nan 8.210 nan 0.000 0.475 236 L N 7.777 128.994 121.223 -0.009 0.000 2.322 236 L HA 0.646 4.987 4.340 0.002 0.000 0.281 236 L C -0.260 176.590 176.870 -0.032 0.000 1.014 236 L CA -0.779 54.033 54.840 -0.047 0.000 0.815 236 L CB 1.742 43.759 42.059 -0.071 0.000 1.247 236 L HN 0.379 nan 8.230 nan 0.000 0.421 237 V N -1.033 118.859 119.914 -0.036 0.000 2.960 237 V HA 0.540 4.661 4.120 0.002 0.000 0.315 237 V C 0.579 176.658 176.094 -0.025 0.000 1.087 237 V CA -0.693 61.596 62.300 -0.018 0.000 0.982 237 V CB 2.019 33.839 31.823 -0.004 0.000 1.039 237 V HN 0.713 nan 8.190 nan 0.000 0.437 238 E N 1.939 122.134 120.200 -0.009 0.000 2.015 238 E HA -0.070 4.281 4.350 0.002 0.000 0.191 238 E C 0.801 177.394 176.600 -0.012 0.000 0.991 238 E CA 1.567 57.960 56.400 -0.011 0.000 0.802 238 E CB 0.083 29.786 29.700 0.005 0.000 0.759 238 E HN 0.855 nan 8.360 nan 0.000 0.447 239 R N 0.240 120.739 120.500 -0.001 0.000 2.873 239 R HA 0.343 4.684 4.340 0.002 0.000 0.264 239 R C 0.955 177.259 176.300 0.007 0.000 1.026 239 R CA -0.506 55.596 56.100 0.002 0.000 1.002 239 R CB 1.053 31.358 30.300 0.007 0.000 1.174 239 R HN -0.221 nan 8.270 nan 0.000 0.488 240 E N 1.535 121.741 120.200 0.010 0.000 2.085 240 E HA -0.125 4.226 4.350 0.002 0.000 0.194 240 E C 1.737 178.350 176.600 0.020 0.000 0.994 240 E CA 2.293 58.704 56.400 0.019 0.000 0.801 240 E CB -0.617 29.096 29.700 0.022 0.000 0.743 240 E HN 0.868 nan 8.360 nan 0.000 0.453 241 G N -0.219 108.591 108.800 0.017 0.000 2.448 241 G HA2 -0.303 3.658 3.960 0.002 0.000 0.219 241 G HA3 -0.303 3.658 3.960 0.002 0.000 0.219 241 G C 1.442 176.351 174.900 0.016 0.000 1.127 241 G CA 0.878 45.988 45.100 0.017 0.000 0.766 241 G HN 0.327 nan 8.290 nan 0.000 0.552 242 Q N -0.175 119.634 119.800 0.016 0.000 2.083 242 Q HA -0.003 4.338 4.340 0.002 0.000 0.198 242 Q C 2.432 178.441 176.000 0.016 0.000 0.969 242 Q CA 1.218 57.029 55.803 0.014 0.000 0.838 242 Q CB -0.180 28.566 28.738 0.013 0.000 0.900 242 Q HN 0.512 nan 8.270 nan 0.000 0.436 243 K N 1.351 121.763 120.400 0.020 0.000 2.173 243 K HA -0.210 4.111 4.320 0.002 0.000 0.207 243 K C 1.526 178.143 176.600 0.028 0.000 1.046 243 K CA 1.400 57.704 56.287 0.029 0.000 0.929 243 K CB 0.126 32.651 32.500 0.042 0.000 0.720 243 K HN 0.065 nan 8.250 nan 0.000 0.453 244 K N -0.303 120.110 120.400 0.023 0.000 2.305 244 K HA 0.005 4.326 4.320 0.002 0.000 0.199 244 K C 2.015 178.621 176.600 0.011 0.000 1.047 244 K CA 0.894 57.192 56.287 0.018 0.000 0.976 244 K CB 0.034 32.545 32.500 0.018 0.000 0.765 244 K HN 0.266 nan 8.250 nan 0.000 0.474 245 M N 0.687 120.293 119.600 0.011 0.000 2.254 245 M HA -0.088 4.393 4.480 0.002 0.000 0.265 245 M C 2.147 178.452 176.300 0.008 0.000 1.066 245 M CA 1.037 56.343 55.300 0.009 0.000 1.123 245 M CB -0.258 32.347 32.600 0.009 0.000 1.388 245 M HN -0.134 nan 8.290 nan 0.000 0.425 246 V N 0.800 120.719 119.914 0.008 0.000 2.323 246 V HA -0.214 3.907 4.120 0.002 0.000 0.244 246 V C 2.222 178.312 176.094 -0.008 0.000 1.041 246 V CA 1.622 63.925 62.300 0.005 0.000 1.025 246 V CB -0.487 31.341 31.823 0.009 0.000 0.656 246 V HN 0.390 nan 8.190 nan 0.000 0.451 247 I N 0.100 120.667 120.570 -0.005 0.000 2.226 247 I HA 0.036 4.207 4.170 0.002 0.000 0.245 247 I C 1.373 177.475 176.117 -0.024 0.000 1.100 247 I CA 1.245 62.534 61.300 -0.019 0.000 1.374 247 I CB -0.747 37.249 38.000 -0.007 0.000 1.057 247 I HN 0.527 nan 8.210 nan 0.000 0.413 248 G N 1.129 109.923 108.800 -0.011 0.000 2.787 248 G HA2 -0.312 3.649 3.960 0.002 0.000 0.685 248 G HA3 -0.312 3.649 3.960 0.002 0.000 0.685 248 G C -0.223 174.671 174.900 -0.011 0.000 1.437 248 G CA -0.226 44.869 45.100 -0.009 0.000 0.872 248 G HN 0.561 nan 8.290 nan 0.000 0.566 249 N N 1.142 119.838 118.700 -0.006 0.000 2.294 249 N HA 0.164 4.905 4.740 0.002 0.000 0.263 249 N C 1.585 177.087 175.510 -0.014 0.000 1.281 249 N CA 1.442 54.487 53.050 -0.007 0.000 0.846 249 N CB 0.221 38.706 38.487 -0.003 0.000 1.061 249 N HN 1.582 nan 8.380 nan 0.000 0.478 250 K N 2.073 122.464 120.400 -0.014 0.000 3.104 250 K HA -0.278 4.043 4.320 0.002 0.000 0.285 250 K C 0.759 177.341 176.600 -0.031 0.000 1.136 250 K CA 1.583 57.858 56.287 -0.020 0.000 0.842 250 K CB -2.335 30.155 32.500 -0.018 0.000 1.217 250 K HN 1.271 nan 8.250 nan 0.000 0.467 251 G N -0.893 107.886 108.800 -0.034 0.000 2.162 251 G HA2 -0.308 3.653 3.960 0.002 0.000 0.260 251 G HA3 -0.308 3.653 3.960 0.002 0.000 0.260 251 G C 0.957 175.818 174.900 -0.065 0.000 0.976 251 G CA 1.078 46.148 45.100 -0.051 0.000 0.655 251 G HN 1.232 nan 8.290 nan 0.000 0.533 252 A N -0.319 122.468 122.820 -0.055 0.000 1.968 252 A HA 0.270 4.591 4.320 0.002 0.000 0.217 252 A C 2.100 179.629 177.584 -0.092 0.000 1.169 252 A CA 2.305 54.302 52.037 -0.067 0.000 0.638 252 A CB -0.260 18.713 19.000 -0.044 0.000 0.812 252 A HN 0.505 nan 8.150 nan 0.000 0.446 253 K N -0.169 120.186 120.400 -0.075 0.000 2.001 253 K HA -0.029 4.292 4.320 0.002 0.000 0.208 253 K C 1.566 178.079 176.600 -0.145 0.000 1.048 253 K CA 1.375 57.608 56.287 -0.090 0.000 0.932 253 K CB -0.439 32.041 32.500 -0.033 0.000 0.715 253 K HN 0.315 nan 8.250 nan 0.000 0.437 254 I N 1.139 121.641 120.570 -0.113 0.000 2.676 254 I HA -0.109 4.062 4.170 0.002 0.000 0.259 254 I C 1.832 177.852 176.117 -0.162 0.000 1.194 254 I CA 1.292 62.516 61.300 -0.126 0.000 1.473 254 I CB -0.236 37.706 38.000 -0.097 0.000 1.096 254 I HN 0.179 nan 8.210 nan 0.000 0.443 255 K N -0.437 119.869 120.400 -0.157 0.000 2.007 255 K HA -0.139 4.182 4.320 0.002 0.000 0.206 255 K C 1.951 178.432 176.600 -0.199 0.000 1.047 255 K CA 1.881 58.073 56.287 -0.159 0.000 0.937 255 K CB -0.238 32.186 32.500 -0.126 0.000 0.718 255 K HN 0.276 nan 8.250 nan 0.000 0.438 256 T N 1.910 116.313 114.554 -0.252 0.000 2.684 256 T HA -0.130 4.221 4.350 0.002 0.000 0.267 256 T C 1.872 176.273 174.700 -0.498 0.000 1.036 256 T CA 1.590 63.465 62.100 -0.375 0.000 1.148 256 T CB -0.199 68.366 68.868 -0.505 0.000 0.863 256 T HN 0.189 nan 8.240 nan 0.000 0.436 257 I N 1.164 121.428 120.570 -0.510 0.000 2.163 257 I HA -0.178 3.993 4.170 0.002 0.000 0.243 257 I C 2.904 178.881 176.117 -0.233 0.000 1.085 257 I CA 1.479 62.538 61.300 -0.403 0.000 1.347 257 I CB -0.839 37.019 38.000 -0.236 0.000 1.044 257 I HN 0.336 nan 8.210 nan 0.000 0.408 258 G N 1.062 109.743 108.800 -0.198 0.000 2.446 258 G HA2 -0.218 3.743 3.960 0.002 0.000 0.217 258 G HA3 -0.218 3.743 3.960 0.002 0.000 0.217 258 G C 1.696 176.508 174.900 -0.147 0.000 1.168 258 G CA 0.707 45.712 45.100 -0.157 0.000 0.771 258 G HN 0.317 nan 8.290 nan 0.000 0.551 259 I N 0.438 120.912 120.570 -0.160 0.000 2.179 259 I HA -0.135 4.036 4.170 0.002 0.000 0.242 259 I C 2.794 178.850 176.117 -0.101 0.000 1.088 259 I CA 1.102 62.327 61.300 -0.124 0.000 1.357 259 I CB -0.122 37.805 38.000 -0.121 0.000 1.051 259 I HN 0.081 nan 8.210 nan 0.000 0.409 260 E N 0.841 120.969 120.200 -0.120 0.000 2.077 260 E HA -0.184 4.167 4.350 0.002 0.000 0.193 260 E C 2.288 178.864 176.600 -0.041 0.000 0.989 260 E CA 1.500 57.871 56.400 -0.049 0.000 0.800 260 E CB -0.397 29.308 29.700 0.009 0.000 0.746 260 E HN 0.506 nan 8.360 nan 0.000 0.452 261 A N 1.350 124.132 122.820 -0.064 0.000 1.898 261 A HA -0.164 4.157 4.320 0.002 0.000 0.216 261 A C 2.225 179.760 177.584 -0.081 0.000 1.181 261 A CA 1.631 53.630 52.037 -0.062 0.000 0.620 261 A CB -0.464 18.500 19.000 -0.061 0.000 0.819 261 A HN 0.179 nan 8.150 nan 0.000 0.442 262 R N 0.271 120.723 120.500 -0.081 0.000 2.115 262 R HA -0.157 4.184 4.340 0.002 0.000 0.230 262 R C 2.155 178.415 176.300 -0.066 0.000 1.111 262 R CA 1.844 57.899 56.100 -0.075 0.000 0.976 262 R CB -0.270 29.983 30.300 -0.079 0.000 0.870 262 R HN 0.588 nan 8.270 nan 0.000 0.445 263 K N 0.552 120.917 120.400 -0.059 0.000 1.967 263 K HA -0.167 4.154 4.320 0.002 0.000 0.212 263 K C 1.274 177.835 176.600 -0.066 0.000 1.044 263 K CA 2.104 58.364 56.287 -0.045 0.000 0.942 263 K CB -0.308 32.175 32.500 -0.029 0.000 0.726 263 K HN 0.032 nan 8.250 nan 0.000 0.440 264 D N 0.481 120.838 120.400 -0.071 0.000 2.239 264 D HA -0.186 4.455 4.640 0.002 0.000 0.202 264 D C 1.882 178.067 176.300 -0.193 0.000 0.993 264 D CA 1.299 55.241 54.000 -0.096 0.000 0.874 264 D CB -0.027 40.727 40.800 -0.075 0.000 0.922 264 D HN 0.327 nan 8.370 nan 0.000 0.464 265 M N -0.386 119.071 119.600 -0.239 0.000 2.123 265 M HA -0.138 4.343 4.480 0.002 0.000 0.263 265 M C 2.154 178.207 176.300 -0.411 0.000 1.069 265 M CA 1.228 56.245 55.300 -0.472 0.000 1.133 265 M CB 0.037 32.449 32.600 -0.313 0.000 1.356 265 M HN -0.060 nan 8.290 nan 0.000 0.415 266 Q N -0.246 119.474 119.800 -0.133 0.000 2.084 266 Q HA -0.242 4.099 4.340 0.002 0.000 0.202 266 Q C 1.885 177.894 176.000 0.015 0.000 0.978 266 Q CA 1.741 57.548 55.803 0.008 0.000 0.844 266 Q CB -0.087 28.669 28.738 0.029 0.000 0.898 266 Q HN 0.492 nan 8.270 nan 0.000 0.426 267 E N 0.333 120.512 120.200 -0.036 0.000 2.051 267 E HA -0.234 4.117 4.350 0.002 0.000 0.192 267 E C 1.956 178.558 176.600 0.004 0.000 0.991 267 E CA 1.277 57.671 56.400 -0.009 0.000 0.799 267 E CB -0.043 29.643 29.700 -0.024 0.000 0.748 267 E HN 0.330 nan 8.360 nan 0.000 0.449 268 M N -0.489 119.062 119.600 -0.081 0.000 2.254 268 M HA -0.069 4.412 4.480 0.002 0.000 0.265 268 M C 0.684 177.127 176.300 0.238 0.000 1.066 268 M CA 1.204 56.493 55.300 -0.017 0.000 1.123 268 M CB 0.186 32.692 32.600 -0.157 0.000 1.388 268 M HN 0.031 nan 8.290 nan 0.000 0.425 269 F N 1.227 121.234 119.950 0.095 0.000 2.765 269 F HA 0.262 4.790 4.527 0.001 0.000 0.302 269 F C 0.355 176.261 175.800 0.177 0.000 1.111 269 F CA -0.268 57.820 58.000 0.147 0.000 1.359 269 F CB -1.034 38.066 39.000 0.167 0.000 1.097 269 F HN 0.190 nan 8.300 nan 0.000 0.577 270 E N 0.601 120.972 120.200 0.286 0.000 2.160 270 E HA -0.032 4.319 4.350 0.002 0.000 0.180 270 E C -0.148 176.573 176.600 0.201 0.000 1.452 270 E CA 0.530 57.044 56.400 0.190 0.000 0.683 270 E CB -1.009 28.779 29.700 0.147 0.000 1.072 270 E HN 0.397 nan 8.360 nan 0.000 0.332 271 A N 0.228 123.183 122.820 0.225 0.000 2.566 271 A HA 0.645 4.966 4.320 0.002 0.000 0.290 271 A C -2.935 174.751 177.584 0.171 0.000 1.071 271 A CA -1.400 50.743 52.037 0.178 0.000 0.658 271 A CB 1.190 20.311 19.000 0.202 0.000 1.285 271 A HN -0.007 nan 8.150 nan 0.000 0.427 272 P HA 0.440 nan 4.420 nan 0.000 0.272 272 P C -0.924 176.469 177.300 0.155 0.000 1.223 272 P CA -0.071 63.082 63.100 0.088 0.000 0.784 272 P CB 0.791 32.511 31.700 0.033 0.000 0.923 273 V N 2.755 122.750 119.914 0.136 0.000 2.567 273 V HA 0.191 4.312 4.120 0.002 0.000 0.298 273 V C -0.472 175.691 176.094 0.116 0.000 1.047 273 V CA -0.500 61.890 62.300 0.150 0.000 0.880 273 V CB 1.480 33.379 31.823 0.127 0.000 1.009 273 V HN 0.644 nan 8.190 nan 0.000 0.429 274 H N 5.922 125.011 119.070 0.032 0.000 2.597 274 H HA 0.545 5.102 4.556 0.002 0.000 0.303 274 H C -1.574 173.760 175.328 0.010 0.000 1.057 274 H CA -0.583 55.472 56.048 0.012 0.000 1.261 274 H CB 1.705 31.472 29.762 0.008 0.000 1.397 274 H HN 0.507 nan 8.280 nan 0.000 0.461 275 L N 5.712 126.698 121.223 -0.396 0.000 2.313 275 L HA 0.335 4.676 4.340 0.002 0.000 0.283 275 L C -0.616 176.036 176.870 -0.362 0.000 1.013 275 L CA -0.312 54.367 54.840 -0.269 0.000 0.816 275 L CB 1.433 43.405 42.059 -0.146 0.000 1.236 275 L HN 0.654 nan 8.230 nan 0.000 0.419 276 E N 4.837 124.924 120.200 -0.188 0.000 2.171 276 E HA 0.538 4.889 4.350 0.002 0.000 0.271 276 E C -1.456 175.112 176.600 -0.053 0.000 0.916 276 E CA -0.825 55.496 56.400 -0.132 0.000 0.774 276 E CB 2.197 31.929 29.700 0.052 0.000 1.128 276 E HN 0.317 nan 8.360 nan 0.000 0.403 277 L N 3.163 124.273 121.223 -0.189 0.000 2.349 277 L HA 0.438 4.779 4.340 0.002 0.000 0.278 277 L C -1.527 175.211 176.870 -0.219 0.000 0.996 277 L CA -0.407 54.377 54.840 -0.094 0.000 0.825 277 L CB 0.769 42.773 42.059 -0.091 0.000 1.243 277 L HN 0.522 nan 8.230 nan 0.000 0.412 278 W N 3.734 125.077 121.300 0.072 0.000 2.529 278 W HA 0.696 5.357 4.660 0.002 0.000 0.321 278 W C -0.562 176.038 176.519 0.135 0.000 1.047 278 W CA -0.801 56.627 57.345 0.138 0.000 1.216 278 W CB 1.695 31.305 29.460 0.251 0.000 1.357 278 W HN 0.097 nan 8.180 nan 0.000 0.489 279 V N 3.806 123.919 119.914 0.332 0.000 2.350 279 V HA 0.388 4.509 4.120 0.002 0.000 0.276 279 V C -0.047 176.192 176.094 0.242 0.000 1.028 279 V CA -1.210 61.214 62.300 0.208 0.000 0.860 279 V CB 0.814 32.705 31.823 0.113 0.000 0.990 279 V HN 0.485 nan 8.190 nan 0.000 0.453 280 K N 3.979 124.424 120.400 0.075 0.000 2.316 280 K HA 0.719 5.040 4.320 0.002 0.000 0.251 280 K C -1.255 175.251 176.600 -0.157 0.000 0.934 280 K CA -0.662 55.536 56.287 -0.148 0.000 0.802 280 K CB 2.358 34.413 32.500 -0.741 0.000 1.171 280 K HN 0.433 nan 8.250 nan 0.000 0.426 281 V N 4.853 124.681 119.914 -0.144 0.000 2.461 281 V HA 0.110 4.231 4.120 0.002 0.000 0.275 281 V C 1.247 177.234 176.094 -0.177 0.000 1.047 281 V CA -0.481 61.754 62.300 -0.108 0.000 0.955 281 V CB 1.104 32.900 31.823 -0.045 0.000 0.988 281 V HN 0.914 nan 8.190 nan 0.000 0.471 282 K N 2.629 122.943 120.400 -0.143 0.000 2.052 282 K HA -0.163 4.158 4.320 0.002 0.000 0.215 282 K C 1.331 177.839 176.600 -0.153 0.000 1.053 282 K CA 1.977 58.171 56.287 -0.155 0.000 0.934 282 K CB -0.221 32.220 32.500 -0.099 0.000 0.717 282 K HN 0.841 nan 8.250 nan 0.000 0.450 283 S N 0.905 116.543 115.700 -0.103 0.000 3.944 283 S HA 0.330 4.801 4.470 0.002 0.000 0.215 283 S C 0.277 174.827 174.600 -0.084 0.000 1.220 283 S CA -0.180 57.971 58.200 -0.080 0.000 0.950 283 S CB -0.495 62.676 63.200 -0.048 0.000 1.615 283 S HN 0.531 nan 8.310 nan 0.000 0.466 284 G N 1.397 110.118 108.800 -0.131 0.000 2.722 284 G HA2 -0.228 3.733 3.960 0.002 0.000 0.686 284 G HA3 -0.228 3.733 3.960 0.002 0.000 0.686 284 G C -0.101 174.738 174.900 -0.101 0.000 1.282 284 G CA -0.526 44.513 45.100 -0.102 0.000 0.817 284 G HN 0.575 nan 8.290 nan 0.000 0.605 285 W N 1.176 122.471 121.300 -0.008 0.000 1.558 285 W HA 0.440 5.101 4.660 0.002 0.000 0.505 285 W C 1.268 177.792 176.519 0.009 0.000 1.849 285 W CA 1.471 58.815 57.345 -0.001 0.000 2.040 285 W CB -0.023 29.425 29.460 -0.020 0.000 2.250 285 W HN 1.481 nan 8.180 nan 0.000 0.861 286 A N -1.239 121.802 122.820 0.369 0.000 2.564 286 A HA 0.238 4.559 4.320 0.002 0.000 0.291 286 A C 0.169 177.828 177.584 0.125 0.000 1.102 286 A CA -0.279 51.872 52.037 0.190 0.000 0.660 286 A CB 0.307 19.405 19.000 0.164 0.000 1.283 286 A HN 0.442 nan 8.150 nan 0.000 0.430 287 D N 0.557 121.005 120.400 0.079 0.000 2.078 287 D HA -0.151 4.490 4.640 0.002 0.000 0.193 287 D C 1.000 177.316 176.300 0.027 0.000 0.990 287 D CA 2.087 56.113 54.000 0.044 0.000 0.827 287 D CB -0.317 40.504 40.800 0.035 0.000 0.975 287 D HN 0.677 nan 8.370 nan 0.000 0.451 288 D N 1.235 121.658 120.400 0.039 0.000 2.178 288 D HA -0.159 4.482 4.640 0.002 0.000 0.201 288 D C 1.765 178.080 176.300 0.025 0.000 0.980 288 D CA 0.897 54.916 54.000 0.031 0.000 0.842 288 D CB -0.717 40.107 40.800 0.041 0.000 0.948 288 D HN 0.359 nan 8.370 nan 0.000 0.472 289 E N 0.114 120.340 120.200 0.044 0.000 2.046 289 E HA -0.079 4.272 4.350 0.002 0.000 0.190 289 E C 2.199 178.655 176.600 -0.241 0.000 0.982 289 E CA 0.542 56.945 56.400 0.005 0.000 0.800 289 E CB 0.002 29.808 29.700 0.177 0.000 0.756 289 E HN 0.099 nan 8.360 nan 0.000 0.449 290 R N 0.773 121.132 120.500 -0.235 0.000 2.094 290 R HA -0.176 4.165 4.340 0.002 0.000 0.239 290 R C 2.191 178.338 176.300 -0.255 0.000 1.137 290 R CA 1.674 57.562 56.100 -0.354 0.000 0.943 290 R CB -0.316 29.890 30.300 -0.157 0.000 0.850 290 R HN 0.168 nan 8.270 nan 0.000 0.433 291 A N 0.188 122.930 122.820 -0.130 0.000 2.019 291 A HA -0.119 4.202 4.320 0.002 0.000 0.219 291 A C 1.953 179.493 177.584 -0.073 0.000 1.164 291 A CA 1.032 53.018 52.037 -0.085 0.000 0.644 291 A CB -0.431 18.544 19.000 -0.041 0.000 0.805 291 A HN 0.357 nan 8.150 nan 0.000 0.449 292 L N -0.594 120.590 121.223 -0.065 0.000 2.109 292 L HA -0.021 4.320 4.340 0.002 0.000 0.207 292 L C 2.395 179.279 176.870 0.023 0.000 1.086 292 L CA 1.334 56.188 54.840 0.023 0.000 0.760 292 L CB -0.551 41.571 42.059 0.106 0.000 0.910 292 L HN 0.226 nan 8.230 nan 0.000 0.437 293 R N 0.102 120.448 120.500 -0.256 0.000 2.094 293 R HA -0.038 4.303 4.340 0.002 0.000 0.239 293 R C 1.185 177.325 176.300 -0.267 0.000 1.137 293 R CA 1.298 57.065 56.100 -0.556 0.000 0.943 293 R CB -1.387 28.383 30.300 -0.883 0.000 0.850 293 R HN 0.576 nan 8.270 nan 0.000 0.433 294 S N 1.291 116.874 115.700 -0.195 0.000 3.900 294 S HA 0.391 4.862 4.470 0.002 0.000 0.248 294 S C 0.531 175.108 174.600 -0.037 0.000 1.310 294 S CA -0.193 57.943 58.200 -0.106 0.000 0.915 294 S CB -0.436 62.703 63.200 -0.101 0.000 1.588 294 S HN 0.101 nan 8.310 nan 0.000 0.472 295 L N 0.321 121.550 121.223 0.009 0.000 2.579 295 L HA 0.786 5.127 4.340 0.002 0.000 0.242 295 L C 0.638 177.542 176.870 0.057 0.000 1.115 295 L CA -1.139 53.723 54.840 0.036 0.000 1.066 295 L CB 0.636 42.727 42.059 0.054 0.000 1.588 295 L HN 0.550 nan 8.230 nan 0.000 0.391 296 G N 0.000 108.833 108.800 0.055 0.000 5.446 296 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 296 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 296 G CA 0.000 45.130 45.100 0.049 0.000 0.502 296 G HN 0.000 nan 8.290 nan 0.000 0.925