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 3edm_1_A DATA FIRST_RESID 2 DATA SEQUENCE QRFTNRTIVV AGAGRDIGRA CAIRFAQEGA NVVLTYNGAA EGAATAVAEI DATA SEQUENCE EKLGRSALAI KADLTNAAEV EAAISAAADK FGEIHGLVHV AGGLIARKTI DATA SEQUENCE AEMDEAFWHQ VLDVNLTSLF LTAKTALPKM AKGGAIVTFS SQAGRDGGGP DATA SEQUENCE GALAYATSKG AVMTFTRGLA KEVGPKIRVN AVCPGMISTX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XREGSSEDVA GLVAFLASDD AAYVTGACYD INGGVLFS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.947 176.000 -0.088 0.000 1.003 2 Q CA 0.000 55.788 55.803 -0.024 0.000 1.022 2 Q CB 0.000 28.720 28.738 -0.030 0.000 1.108 3 R N -0.810 119.613 120.500 -0.129 0.000 2.120 3 R HA 0.116 4.456 4.340 -0.000 0.000 0.234 3 R C 0.426 176.316 176.300 -0.683 0.000 1.123 3 R CA 1.742 57.586 56.100 -0.427 0.000 0.975 3 R CB -0.003 29.964 30.300 -0.554 0.000 0.866 3 R HN 0.519 nan 8.270 nan 0.000 0.446 4 F N -0.426 119.529 119.950 0.008 0.000 2.735 4 F HA 0.196 4.723 4.527 0.000 0.000 0.304 4 F C 0.202 175.967 175.800 -0.059 0.000 1.119 4 F CA -0.437 57.556 58.000 -0.012 0.000 1.280 4 F CB 0.764 39.813 39.000 0.080 0.000 0.994 4 F HN -0.292 nan 8.300 nan 0.000 0.520 5 T N 2.363 116.930 114.554 0.022 0.000 2.831 5 T HA -0.064 4.286 4.350 -0.000 0.000 0.291 5 T C 0.681 175.356 174.700 -0.041 0.000 0.981 5 T CA 0.493 62.591 62.100 -0.003 0.000 1.174 5 T CB -0.133 68.722 68.868 -0.022 0.000 0.929 5 T HN 0.339 nan 8.240 nan 0.000 0.532 6 N N 2.098 120.776 118.700 -0.037 0.000 2.747 6 N HA -0.159 4.581 4.740 -0.000 0.000 0.249 6 N C -0.448 174.976 175.510 -0.143 0.000 1.107 6 N CA 0.821 53.837 53.050 -0.058 0.000 0.707 6 N CB -0.419 38.042 38.487 -0.044 0.000 1.054 6 N HN 0.524 nan 8.380 nan 0.000 0.555 7 R N 0.025 120.443 120.500 -0.136 0.000 2.589 7 R HA 0.466 4.806 4.340 -0.000 0.000 0.293 7 R C 0.007 176.298 176.300 -0.016 0.000 0.963 7 R CA -0.398 55.566 56.100 -0.225 0.000 0.905 7 R CB 1.208 31.436 30.300 -0.121 0.000 1.144 7 R HN -0.107 nan 8.270 nan 0.000 0.459 8 T N 3.735 118.439 114.554 0.250 0.000 2.749 8 T HA 0.462 4.812 4.350 -0.000 0.000 0.287 8 T C 0.168 174.812 174.700 -0.093 0.000 0.970 8 T CA -0.401 61.685 62.100 -0.023 0.000 0.980 8 T CB 0.555 69.445 68.868 0.038 0.000 0.924 8 T HN 0.204 nan 8.240 nan 0.000 0.456 9 I N 4.212 124.619 120.570 -0.273 0.000 2.389 9 I HA 0.366 4.536 4.170 -0.000 0.000 0.288 9 I C -0.173 175.759 176.117 -0.308 0.000 0.999 9 I CA -0.938 60.103 61.300 -0.431 0.000 1.129 9 I CB 1.554 39.006 38.000 -0.913 0.000 1.288 9 I HN 0.291 nan 8.210 nan 0.000 0.444 10 V N 7.102 126.880 119.914 -0.226 0.000 2.370 10 V HA 0.331 4.451 4.120 -0.000 0.000 0.279 10 V C 0.202 176.214 176.094 -0.136 0.000 1.029 10 V CA -0.664 61.556 62.300 -0.133 0.000 0.870 10 V CB 2.009 33.791 31.823 -0.070 0.000 0.984 10 V HN 0.426 nan 8.190 nan 0.000 0.451 11 V N 5.067 124.919 119.914 -0.103 0.000 2.294 11 V HA 0.580 4.700 4.120 -0.000 0.000 0.272 11 V C 0.560 176.613 176.094 -0.067 0.000 1.027 11 V CA -0.440 61.814 62.300 -0.077 0.000 0.823 11 V CB 1.288 33.088 31.823 -0.039 0.000 1.030 11 V HN 0.935 nan 8.190 nan 0.000 0.457 12 A N 3.780 126.548 122.820 -0.087 0.000 2.260 12 A HA 0.709 5.029 4.320 -0.000 0.000 0.312 12 A C 1.040 178.490 177.584 -0.224 0.000 1.321 12 A CA 0.314 52.285 52.037 -0.109 0.000 0.928 12 A CB 0.265 19.246 19.000 -0.031 0.000 1.158 12 A HN 1.750 nan 8.150 nan 0.000 0.542 13 G N 0.898 109.601 108.800 -0.163 0.000 2.147 13 G HA2 0.150 4.110 3.960 -0.000 0.000 0.128 13 G HA3 0.150 4.110 3.960 -0.000 0.000 0.128 13 G C 0.764 175.593 174.900 -0.118 0.000 1.026 13 G CA 0.178 45.169 45.100 -0.182 0.000 0.693 13 G HN 1.820 nan 8.290 nan 0.000 0.499 14 A N 0.424 123.213 122.820 -0.052 0.000 2.248 14 A HA 0.446 4.766 4.320 -0.000 0.000 0.210 14 A C 2.411 180.004 177.584 0.015 0.000 1.174 14 A CA 1.955 53.981 52.037 -0.018 0.000 0.750 14 A CB -0.492 18.520 19.000 0.020 0.000 0.780 14 A HN 1.565 nan 8.150 nan 0.000 0.478 15 G N -0.474 108.345 108.800 0.031 0.000 2.535 15 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.218 15 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.218 15 G C 0.915 175.801 174.900 -0.024 0.000 1.122 15 G CA 0.027 45.144 45.100 0.028 0.000 0.769 15 G HN 0.555 nan 8.290 nan 0.000 0.549 16 R N -0.740 119.725 120.500 -0.059 0.000 2.668 16 R HA 0.288 4.628 4.340 -0.000 0.000 0.279 16 R C 0.499 176.752 176.300 -0.079 0.000 0.976 16 R CA -0.567 55.486 56.100 -0.078 0.000 0.978 16 R CB 1.180 31.409 30.300 -0.119 0.000 1.133 16 R HN 0.031 nan 8.270 nan 0.000 0.484 17 D N 1.217 121.574 120.400 -0.072 0.000 2.158 17 D HA -0.202 4.438 4.640 -0.000 0.000 0.197 17 D C 1.550 177.806 176.300 -0.073 0.000 0.995 17 D CA 1.194 55.154 54.000 -0.066 0.000 0.846 17 D CB 0.144 40.906 40.800 -0.064 0.000 0.941 17 D HN 0.473 nan 8.370 nan 0.000 0.456 18 I N -0.049 120.462 120.570 -0.098 0.000 2.361 18 I HA -0.043 4.127 4.170 -0.000 0.000 0.251 18 I C 2.052 178.092 176.117 -0.128 0.000 1.133 18 I CA 1.732 62.962 61.300 -0.115 0.000 1.413 18 I CB -0.683 37.188 38.000 -0.215 0.000 1.073 18 I HN 0.103 nan 8.210 nan 0.000 0.424 19 G N 0.092 108.809 108.800 -0.140 0.000 2.403 19 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 19 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 19 G C 1.851 176.721 174.900 -0.050 0.000 1.154 19 G CA 0.598 45.637 45.100 -0.101 0.000 0.784 19 G HN 0.412 nan 8.290 nan 0.000 0.538 20 R N 0.681 121.151 120.500 -0.051 0.000 2.096 20 R HA -0.095 4.245 4.340 -0.000 0.000 0.240 20 R C 2.741 179.022 176.300 -0.030 0.000 1.139 20 R CA 1.827 57.905 56.100 -0.037 0.000 0.952 20 R CB -0.479 29.796 30.300 -0.042 0.000 0.854 20 R HN 0.264 nan 8.270 nan 0.000 0.436 21 A N 0.389 123.186 122.820 -0.038 0.000 1.898 21 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 21 A C 2.552 180.110 177.584 -0.042 0.000 1.181 21 A CA 1.511 53.526 52.037 -0.037 0.000 0.620 21 A CB -0.850 18.131 19.000 -0.033 0.000 0.819 21 A HN 0.623 nan 8.150 nan 0.000 0.442 22 C N -0.970 118.312 119.300 -0.030 0.000 2.446 22 C HA 0.102 4.562 4.460 -0.000 0.000 0.277 22 C C 3.305 178.349 174.990 0.090 0.000 1.275 22 C CA 0.651 59.668 59.018 -0.002 0.000 1.727 22 C CB -1.350 26.441 27.740 0.084 0.000 2.010 22 C HN 0.698 nan 8.230 nan 0.000 0.486 23 A N 0.691 123.553 122.820 0.070 0.000 1.877 23 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 23 A C 2.026 179.645 177.584 0.059 0.000 1.186 23 A CA 1.602 53.688 52.037 0.082 0.000 0.620 23 A CB -0.589 18.430 19.000 0.032 0.000 0.822 23 A HN 0.592 nan 8.150 nan 0.000 0.443 24 I N -1.139 119.440 120.570 0.015 0.000 2.226 24 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 24 I C 2.674 178.782 176.117 -0.015 0.000 1.100 24 I CA 1.647 62.947 61.300 0.001 0.000 1.374 24 I CB -0.318 37.675 38.000 -0.013 0.000 1.057 24 I HN 0.284 nan 8.210 nan 0.000 0.413 25 R N 1.375 121.834 120.500 -0.069 0.000 2.094 25 R HA -0.211 4.129 4.340 -0.000 0.000 0.239 25 R C 2.085 178.288 176.300 -0.162 0.000 1.137 25 R CA 2.052 58.061 56.100 -0.152 0.000 0.943 25 R CB -1.002 29.126 30.300 -0.286 0.000 0.850 25 R HN 0.152 nan 8.270 nan 0.000 0.433 26 F N 0.266 120.146 119.950 -0.116 0.000 2.126 26 F HA -0.063 4.464 4.527 -0.000 0.000 0.299 26 F C 2.397 178.141 175.800 -0.094 0.000 1.096 26 F CA 1.480 59.361 58.000 -0.198 0.000 1.255 26 F CB -0.944 37.869 39.000 -0.313 0.000 0.997 26 F HN 0.225 nan 8.300 nan 0.000 0.479 27 A N -0.532 122.354 122.820 0.109 0.000 1.930 27 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 27 A C 2.106 179.724 177.584 0.056 0.000 1.175 27 A CA 1.432 53.505 52.037 0.060 0.000 0.627 27 A CB -0.794 18.226 19.000 0.033 0.000 0.815 27 A HN 0.451 nan 8.150 nan 0.000 0.443 28 Q N -0.344 119.481 119.800 0.042 0.000 2.234 28 Q HA -0.163 4.177 4.340 -0.000 0.000 0.206 28 Q C 1.040 177.080 176.000 0.066 0.000 0.980 28 Q CA 1.412 57.237 55.803 0.037 0.000 0.869 28 Q CB -0.103 28.644 28.738 0.015 0.000 0.912 28 Q HN 0.723 nan 8.270 nan 0.000 0.436 29 E N -1.153 119.116 120.200 0.115 0.000 2.444 29 E HA 0.102 4.452 4.350 -0.000 0.000 0.191 29 E C 0.617 177.346 176.600 0.216 0.000 1.041 29 E CA 0.343 56.860 56.400 0.195 0.000 0.883 29 E CB 0.807 30.720 29.700 0.355 0.000 1.024 29 E HN 0.482 nan 8.360 nan 0.000 0.470 30 G N 1.262 110.148 108.800 0.143 0.000 2.179 30 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.220 30 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.220 30 G C 0.467 175.415 174.900 0.079 0.000 0.990 30 G CA -0.080 45.076 45.100 0.094 0.000 0.646 30 G HN 0.450 nan 8.290 nan 0.000 0.517 31 A N -0.200 122.686 122.820 0.111 0.000 2.386 31 A HA 0.613 4.933 4.320 -0.000 0.000 0.246 31 A C 0.373 177.880 177.584 -0.128 0.000 1.089 31 A CA 0.423 52.470 52.037 0.017 0.000 0.790 31 A CB 0.163 19.148 19.000 -0.025 0.000 1.042 31 A HN 0.576 nan 8.150 nan 0.000 0.497 32 N N -0.303 118.221 118.700 -0.293 0.000 2.420 32 N HA 0.429 5.169 4.740 -0.000 0.000 0.249 32 N C -1.159 174.019 175.510 -0.553 0.000 1.033 32 N CA -0.362 52.308 53.050 -0.633 0.000 0.944 32 N CB 1.469 39.206 38.487 -1.250 0.000 1.113 32 N HN 0.342 nan 8.380 nan 0.000 0.502 33 V N 2.909 122.626 119.914 -0.328 0.000 2.427 33 V HA 0.351 4.471 4.120 -0.000 0.000 0.286 33 V C 0.085 176.151 176.094 -0.046 0.000 1.034 33 V CA -0.698 61.500 62.300 -0.169 0.000 0.893 33 V CB 1.515 33.299 31.823 -0.065 0.000 0.982 33 V HN 0.290 nan 8.190 nan 0.000 0.452 34 V N 6.461 126.359 119.914 -0.026 0.000 2.495 34 V HA 0.615 4.735 4.120 -0.000 0.000 0.298 34 V C -0.482 175.624 176.094 0.020 0.000 1.031 34 V CA -0.589 61.750 62.300 0.065 0.000 0.871 34 V CB 1.519 33.402 31.823 0.100 0.000 0.988 34 V HN 0.792 nan 8.190 nan 0.000 0.432 35 L N 2.650 123.905 121.223 0.053 0.000 2.408 35 L HA 0.963 5.303 4.340 -0.000 0.000 0.268 35 L C 0.022 176.938 176.870 0.077 0.000 0.986 35 L CA -0.390 54.478 54.840 0.047 0.000 0.820 35 L CB 2.023 44.115 42.059 0.054 0.000 1.303 35 L HN 0.655 nan 8.230 nan 0.000 0.411 36 T N -0.332 114.238 114.554 0.026 0.000 2.934 36 T HA 0.824 5.174 4.350 -0.000 0.000 0.283 36 T C -0.624 174.104 174.700 0.046 0.000 1.005 36 T CA -0.395 61.686 62.100 -0.032 0.000 1.041 36 T CB 1.315 70.127 68.868 -0.092 0.000 1.042 36 T HN 0.878 nan 8.240 nan 0.000 0.505 37 Y N -0.613 119.663 120.300 -0.039 0.000 2.571 37 Y HA 0.833 5.383 4.550 -0.000 0.000 0.341 37 Y C -1.074 174.804 175.900 -0.036 0.000 1.076 37 Y CA -1.354 56.720 58.100 -0.043 0.000 1.029 37 Y CB 1.264 39.703 38.460 -0.035 0.000 1.308 37 Y HN 0.834 nan 8.280 nan 0.000 0.461 38 N N -0.009 118.769 118.700 0.130 0.000 2.610 38 N HA 0.664 5.404 4.740 -0.000 0.000 0.264 38 N C -0.145 175.429 175.510 0.107 0.000 1.348 38 N CA 0.634 53.725 53.050 0.068 0.000 0.819 38 N CB 2.306 40.787 38.487 -0.010 0.000 1.521 38 N HN 1.519 nan 8.380 nan 0.000 0.497 39 G N 0.335 109.182 108.800 0.078 0.000 2.593 39 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.237 39 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.237 39 G C 0.747 175.686 174.900 0.066 0.000 1.312 39 G CA 0.481 45.616 45.100 0.058 0.000 0.896 39 G HN 1.132 nan 8.290 nan 0.000 0.574 40 A N -0.576 122.264 122.820 0.033 0.000 1.972 40 A HA 0.483 4.803 4.320 -0.000 0.000 0.219 40 A C 2.709 180.286 177.584 -0.011 0.000 1.169 40 A CA 3.225 55.270 52.037 0.013 0.000 0.635 40 A CB -0.992 18.009 19.000 0.002 0.000 0.810 40 A HN 2.872 nan 8.150 nan 0.000 0.446 41 A N -1.015 121.801 122.820 -0.007 0.000 2.783 41 A HA -0.268 4.052 4.320 -0.000 0.000 0.292 41 A C 0.863 178.369 177.584 -0.129 0.000 1.495 41 A CA 1.432 53.434 52.037 -0.059 0.000 0.787 41 A CB -2.274 16.674 19.000 -0.087 0.000 1.017 41 A HN 0.732 nan 8.150 nan 0.000 0.516 42 E N -0.913 119.239 120.200 -0.080 0.000 2.152 42 E HA 0.001 4.351 4.350 -0.000 0.000 0.192 42 E C 2.252 178.804 176.600 -0.080 0.000 0.983 42 E CA 0.710 57.061 56.400 -0.081 0.000 0.818 42 E CB -0.192 29.478 29.700 -0.050 0.000 0.758 42 E HN 0.805 nan 8.360 nan 0.000 0.467 43 G N 1.569 110.329 108.800 -0.067 0.000 2.418 43 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 43 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 43 G C 1.714 176.570 174.900 -0.074 0.000 1.158 43 G CA 0.848 45.912 45.100 -0.061 0.000 0.771 43 G HN 0.339 nan 8.290 nan 0.000 0.545 44 A N 1.186 123.945 122.820 -0.102 0.000 1.902 44 A HA 0.261 4.581 4.320 -0.000 0.000 0.217 44 A C 2.822 180.311 177.584 -0.160 0.000 1.181 44 A CA 2.248 54.206 52.037 -0.131 0.000 0.623 44 A CB -0.788 18.088 19.000 -0.206 0.000 0.818 44 A HN 0.788 nan 8.150 nan 0.000 0.443 45 A N -0.914 121.792 122.820 -0.190 0.000 1.902 45 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 45 A C 2.307 179.837 177.584 -0.090 0.000 1.181 45 A CA 2.329 54.275 52.037 -0.153 0.000 0.623 45 A CB -1.306 17.608 19.000 -0.143 0.000 0.818 45 A HN 0.438 nan 8.150 nan 0.000 0.443 46 T N 0.456 114.966 114.554 -0.074 0.000 2.684 46 T HA -0.073 4.277 4.350 -0.000 0.000 0.267 46 T C 2.249 176.925 174.700 -0.039 0.000 1.036 46 T CA 1.764 63.835 62.100 -0.049 0.000 1.148 46 T CB -0.567 68.276 68.868 -0.043 0.000 0.863 46 T HN 0.625 nan 8.240 nan 0.000 0.436 47 A N 0.950 123.745 122.820 -0.041 0.000 1.917 47 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 47 A C 2.613 180.186 177.584 -0.019 0.000 1.182 47 A CA 1.667 53.689 52.037 -0.025 0.000 0.633 47 A CB -1.143 17.844 19.000 -0.021 0.000 0.819 47 A HN 0.360 nan 8.150 nan 0.000 0.448 48 V N -0.415 119.481 119.914 -0.031 0.000 2.295 48 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 48 V C 3.055 179.141 176.094 -0.013 0.000 1.049 48 V CA 2.002 64.292 62.300 -0.018 0.000 1.024 48 V CB -1.133 30.670 31.823 -0.032 0.000 0.648 48 V HN 0.633 nan 8.190 nan 0.000 0.447 49 A N -0.733 122.074 122.820 -0.023 0.000 1.930 49 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 49 A C 2.178 179.757 177.584 -0.009 0.000 1.175 49 A CA 1.437 53.465 52.037 -0.016 0.000 0.627 49 A CB -0.366 18.621 19.000 -0.022 0.000 0.815 49 A HN 0.509 nan 8.150 nan 0.000 0.443 50 E N 0.076 120.269 120.200 -0.011 0.000 2.072 50 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 50 E C 1.959 178.559 176.600 0.001 0.000 0.985 50 E CA 0.994 57.390 56.400 -0.006 0.000 0.801 50 E CB -0.396 29.299 29.700 -0.009 0.000 0.750 50 E HN 0.735 nan 8.360 nan 0.000 0.452 51 I N 1.397 121.969 120.570 0.004 0.000 2.179 51 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 51 I C 2.340 178.467 176.117 0.015 0.000 1.088 51 I CA 0.994 62.301 61.300 0.012 0.000 1.357 51 I CB -0.226 37.784 38.000 0.017 0.000 1.051 51 I HN -0.008 nan 8.210 nan 0.000 0.409 52 E N 1.289 121.498 120.200 0.014 0.000 2.097 52 E HA -0.266 4.084 4.350 -0.000 0.000 0.196 52 E C 2.076 178.683 176.600 0.012 0.000 1.000 52 E CA 1.411 57.820 56.400 0.015 0.000 0.804 52 E CB -0.285 29.422 29.700 0.011 0.000 0.740 52 E HN 0.495 nan 8.360 nan 0.000 0.454 53 K N 0.288 120.693 120.400 0.008 0.000 2.360 53 K HA -0.068 4.252 4.320 -0.000 0.000 0.201 53 K C 1.864 178.470 176.600 0.009 0.000 1.046 53 K CA 0.529 56.820 56.287 0.007 0.000 0.940 53 K CB -0.074 32.428 32.500 0.003 0.000 0.748 53 K HN 0.102 nan 8.250 nan 0.000 0.465 54 L N -0.776 120.454 121.223 0.012 0.000 2.592 54 L HA 0.149 4.489 4.340 -0.000 0.000 0.227 54 L C 1.298 178.178 176.870 0.017 0.000 1.127 54 L CA 0.266 55.115 54.840 0.015 0.000 0.884 54 L CB 0.131 42.200 42.059 0.017 0.000 1.065 54 L HN 0.416 nan 8.230 nan 0.000 0.457 55 G N -0.353 108.458 108.800 0.018 0.000 2.253 55 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.251 55 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.251 55 G C 0.575 175.492 174.900 0.027 0.000 0.998 55 G CA 0.338 45.450 45.100 0.020 0.000 0.621 55 G HN 0.494 nan 8.290 nan 0.000 0.524 56 R N -0.197 120.321 120.500 0.029 0.000 2.602 56 R HA 0.929 5.269 4.340 -0.000 0.000 0.237 56 R C 0.472 176.800 176.300 0.047 0.000 1.219 56 R CA 0.619 56.743 56.100 0.040 0.000 1.121 56 R CB 0.619 30.939 30.300 0.034 0.000 1.408 56 R HN 1.511 nan 8.270 nan 0.000 0.559 57 S N -1.463 114.279 115.700 0.069 0.000 2.547 57 S HA 0.695 5.165 4.470 -0.000 0.000 0.281 57 S C -0.838 173.828 174.600 0.110 0.000 1.118 57 S CA 0.017 58.264 58.200 0.079 0.000 0.947 57 S CB 1.412 64.662 63.200 0.083 0.000 1.053 57 S HN 1.435 nan 8.310 nan 0.000 0.482 58 A N 2.931 125.805 122.820 0.089 0.000 2.304 58 A HA 0.716 5.036 4.320 -0.000 0.000 0.301 58 A C -0.655 177.016 177.584 0.145 0.000 1.132 58 A CA -0.560 51.541 52.037 0.106 0.000 0.819 58 A CB 0.545 19.583 19.000 0.064 0.000 1.094 58 A HN 0.883 nan 8.150 nan 0.000 0.492 59 L N 2.278 123.622 121.223 0.201 0.000 2.255 59 L HA 0.654 4.994 4.340 -0.000 0.000 0.289 59 L C 0.193 177.143 176.870 0.134 0.000 1.046 59 L CA -0.013 54.928 54.840 0.168 0.000 0.816 59 L CB 0.476 42.664 42.059 0.215 0.000 1.197 59 L HN 0.748 nan 8.230 nan 0.000 0.427 60 A N 6.780 129.680 122.820 0.133 0.000 2.318 60 A HA 0.836 5.156 4.320 -0.000 0.000 0.324 60 A C -0.789 176.927 177.584 0.221 0.000 1.170 60 A CA -0.458 51.699 52.037 0.200 0.000 0.810 60 A CB 0.558 19.685 19.000 0.211 0.000 1.198 60 A HN 0.683 nan 8.150 nan 0.000 0.484 61 I N 1.950 122.591 120.570 0.117 0.000 2.512 61 I HA 0.276 4.446 4.170 -0.000 0.000 0.287 61 I C -0.216 175.549 176.117 -0.586 0.000 1.069 61 I CA -0.871 60.357 61.300 -0.120 0.000 1.056 61 I CB 2.261 40.206 38.000 -0.092 0.000 1.229 61 I HN 0.749 nan 8.210 nan 0.000 0.429 62 K N 5.995 125.892 120.400 -0.838 0.000 2.379 62 K HA 0.668 4.988 4.320 -0.000 0.000 0.284 62 K C -0.762 175.559 176.600 -0.466 0.000 1.044 62 K CA 0.168 55.816 56.287 -1.065 0.000 0.974 62 K CB 0.930 33.032 32.500 -0.665 0.000 0.962 62 K HN 0.740 nan 8.250 nan 0.000 0.474 63 A N 4.046 126.637 122.820 -0.380 0.000 2.500 63 A HA 0.230 4.550 4.320 -0.000 0.000 0.291 63 A C -1.736 175.766 177.584 -0.137 0.000 1.048 63 A CA -0.898 51.020 52.037 -0.198 0.000 0.791 63 A CB 1.005 19.909 19.000 -0.160 0.000 1.309 63 A HN 0.801 nan 8.150 nan 0.000 0.397 64 D N 2.959 123.305 120.400 -0.091 0.000 2.338 64 D HA 0.266 4.906 4.640 -0.000 0.000 0.255 64 D C 0.655 176.931 176.300 -0.040 0.000 1.237 64 D CA -0.136 53.831 54.000 -0.055 0.000 0.883 64 D CB 0.627 41.405 40.800 -0.038 0.000 1.087 64 D HN 0.454 nan 8.370 nan 0.000 0.485 65 L N 3.061 124.267 121.223 -0.029 0.000 2.610 65 L HA -0.011 4.330 4.340 -0.000 0.000 0.232 65 L C 2.055 178.936 176.870 0.019 0.000 1.149 65 L CA 0.645 55.485 54.840 0.001 0.000 0.872 65 L CB -0.379 41.699 42.059 0.032 0.000 0.992 65 L HN 0.480 nan 8.230 nan 0.000 0.447 66 T N -4.333 110.225 114.554 0.006 0.000 3.129 66 T HA -0.009 4.341 4.350 -0.000 0.000 0.251 66 T C 0.781 175.486 174.700 0.007 0.000 1.117 66 T CA -0.206 61.901 62.100 0.012 0.000 1.034 66 T CB -0.273 68.597 68.868 0.003 0.000 0.968 66 T HN 0.144 nan 8.240 nan 0.000 0.526 67 N N 0.752 119.449 118.700 -0.005 0.000 2.476 67 N HA 0.480 5.220 4.740 -0.000 0.000 0.257 67 N C 1.146 176.648 175.510 -0.013 0.000 0.970 67 N CA 0.089 53.133 53.050 -0.009 0.000 0.938 67 N CB 1.689 40.164 38.487 -0.020 0.000 1.144 67 N HN 0.188 nan 8.380 nan 0.000 0.500 68 A N 3.882 126.699 122.820 -0.004 0.000 1.940 68 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 68 A C 2.049 179.618 177.584 -0.025 0.000 1.176 68 A CA 2.001 54.030 52.037 -0.013 0.000 0.631 68 A CB -0.558 18.444 19.000 0.003 0.000 0.814 68 A HN 0.739 nan 8.150 nan 0.000 0.446 69 A N -0.102 122.705 122.820 -0.022 0.000 1.898 69 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 69 A C 1.901 179.463 177.584 -0.036 0.000 1.181 69 A CA 1.547 53.568 52.037 -0.027 0.000 0.620 69 A CB -0.492 18.494 19.000 -0.023 0.000 0.819 69 A HN 0.646 nan 8.150 nan 0.000 0.442 70 E N -0.242 119.935 120.200 -0.039 0.000 2.208 70 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 70 E C 1.884 178.451 176.600 -0.055 0.000 0.988 70 E CA 0.955 57.324 56.400 -0.052 0.000 0.828 70 E CB -0.208 29.456 29.700 -0.060 0.000 0.763 70 E HN 0.427 nan 8.360 nan 0.000 0.478 71 V N 1.606 121.492 119.914 -0.046 0.000 2.358 71 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 71 V C 2.014 178.077 176.094 -0.051 0.000 1.047 71 V CA 1.880 64.151 62.300 -0.047 0.000 1.035 71 V CB -0.435 31.361 31.823 -0.046 0.000 0.658 71 V HN 0.200 nan 8.190 nan 0.000 0.452 72 E N 0.383 120.553 120.200 -0.050 0.000 2.051 72 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 72 E C 2.360 178.933 176.600 -0.045 0.000 0.991 72 E CA 1.324 57.696 56.400 -0.048 0.000 0.799 72 E CB -0.444 29.229 29.700 -0.044 0.000 0.748 72 E HN 0.571 nan 8.360 nan 0.000 0.449 73 A N 1.501 124.293 122.820 -0.045 0.000 1.903 73 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 73 A C 2.400 179.955 177.584 -0.049 0.000 1.191 73 A CA 2.202 54.210 52.037 -0.047 0.000 0.638 73 A CB -0.929 18.041 19.000 -0.050 0.000 0.823 73 A HN 0.327 nan 8.150 nan 0.000 0.451 74 A N -0.486 122.302 122.820 -0.054 0.000 1.898 74 A HA -0.009 4.311 4.320 -0.000 0.000 0.216 74 A C 2.017 179.578 177.584 -0.037 0.000 1.181 74 A CA 1.541 53.547 52.037 -0.052 0.000 0.620 74 A CB -0.448 18.515 19.000 -0.062 0.000 0.819 74 A HN 0.425 nan 8.150 nan 0.000 0.442 75 I N 0.427 120.974 120.570 -0.039 0.000 2.226 75 I HA -0.158 4.012 4.170 -0.000 0.000 0.245 75 I C 2.539 178.636 176.117 -0.033 0.000 1.100 75 I CA 1.676 62.955 61.300 -0.035 0.000 1.374 75 I CB -1.552 36.423 38.000 -0.043 0.000 1.057 75 I HN 0.229 nan 8.210 nan 0.000 0.413 76 S N 1.267 116.944 115.700 -0.038 0.000 2.356 76 S HA -0.106 4.364 4.470 -0.000 0.000 0.223 76 S C 2.282 176.857 174.600 -0.042 0.000 1.032 76 S CA 1.296 59.473 58.200 -0.039 0.000 1.005 76 S CB -0.399 62.777 63.200 -0.040 0.000 0.867 76 S HN 0.536 nan 8.310 nan 0.000 0.449 77 A N 1.713 124.506 122.820 -0.044 0.000 1.940 77 A HA 0.036 4.356 4.320 -0.000 0.000 0.219 77 A C 2.351 179.901 177.584 -0.057 0.000 1.176 77 A CA 1.815 53.819 52.037 -0.055 0.000 0.631 77 A CB -1.104 17.866 19.000 -0.049 0.000 0.814 77 A HN 0.522 nan 8.150 nan 0.000 0.446 78 A N -0.187 122.624 122.820 -0.016 0.000 1.877 78 A HA 0.170 4.490 4.320 -0.000 0.000 0.216 78 A C 2.535 180.139 177.584 0.034 0.000 1.186 78 A CA 2.138 54.202 52.037 0.044 0.000 0.620 78 A CB -1.082 17.955 19.000 0.061 0.000 0.822 78 A HN 1.073 nan 8.150 nan 0.000 0.443 79 A N 0.033 122.852 122.820 -0.002 0.000 1.902 79 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 79 A C 1.793 179.358 177.584 -0.032 0.000 1.181 79 A CA 1.887 53.918 52.037 -0.010 0.000 0.623 79 A CB -0.669 18.315 19.000 -0.026 0.000 0.818 79 A HN 0.475 nan 8.150 nan 0.000 0.443 80 D N -0.389 119.975 120.400 -0.060 0.000 2.106 80 D HA -0.199 4.441 4.640 -0.000 0.000 0.191 80 D C 1.915 178.131 176.300 -0.140 0.000 0.997 80 D CA 1.938 55.887 54.000 -0.085 0.000 0.834 80 D CB -0.254 40.493 40.800 -0.088 0.000 0.956 80 D HN 0.558 nan 8.370 nan 0.000 0.448 81 K N -0.797 119.457 120.400 -0.242 0.000 2.025 81 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 81 K C 1.480 177.777 176.600 -0.505 0.000 1.049 81 K CA 1.130 57.114 56.287 -0.505 0.000 0.933 81 K CB -0.033 31.941 32.500 -0.878 0.000 0.714 81 K HN 0.051 nan 8.250 nan 0.000 0.438 82 F N -0.970 118.974 119.950 -0.010 0.000 2.728 82 F HA 0.364 4.891 4.527 0.000 0.000 0.314 82 F C 1.152 176.951 175.800 -0.001 0.000 1.094 82 F CA 0.262 58.263 58.000 0.002 0.000 1.217 82 F CB 1.086 40.091 39.000 0.008 0.000 1.056 82 F HN 0.309 nan 8.300 nan 0.000 0.577 83 G N 0.427 109.297 108.800 0.117 0.000 2.545 83 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.240 83 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.240 83 G C -0.261 174.639 174.900 -0.000 0.000 1.172 83 G CA -0.663 44.468 45.100 0.051 0.000 0.949 83 G HN 0.118 nan 8.290 nan 0.000 0.574 84 E N 0.718 120.882 120.200 -0.060 0.000 2.415 84 E HA 0.291 4.641 4.350 -0.000 0.000 0.263 84 E C 0.282 176.677 176.600 -0.342 0.000 0.995 84 E CA 0.138 56.416 56.400 -0.203 0.000 0.915 84 E CB 0.680 30.226 29.700 -0.257 0.000 0.951 84 E HN 0.381 nan 8.360 nan 0.000 0.449 85 I N 3.548 123.956 120.570 -0.270 0.000 2.396 85 I HA 0.015 4.185 4.170 -0.000 0.000 0.289 85 I C 0.733 176.652 176.117 -0.330 0.000 1.056 85 I CA -0.051 61.111 61.300 -0.230 0.000 1.365 85 I CB 0.399 38.328 38.000 -0.118 0.000 1.407 85 I HN 0.592 nan 8.210 nan 0.000 0.509 86 H N 3.631 122.667 119.070 -0.058 0.000 2.553 86 H HA 0.284 4.840 4.556 -0.000 0.000 0.276 86 H C 0.920 176.207 175.328 -0.068 0.000 0.979 86 H CA 0.187 56.206 56.048 -0.047 0.000 1.268 86 H CB 0.574 30.325 29.762 -0.018 0.000 1.450 86 H HN 0.670 nan 8.280 nan 0.000 0.527 87 G N 0.318 109.097 108.800 -0.036 0.000 2.740 87 G HA2 0.466 4.426 3.960 -0.000 0.000 0.296 87 G HA3 0.466 4.426 3.960 -0.000 0.000 0.296 87 G C -1.950 172.860 174.900 -0.151 0.000 1.439 87 G CA -0.622 44.407 45.100 -0.118 0.000 1.066 87 G HN 0.100 nan 8.290 nan 0.000 0.527 88 L N 2.794 123.961 121.223 -0.093 0.000 2.349 88 L HA 0.760 5.100 4.340 -0.000 0.000 0.278 88 L C -0.952 175.902 176.870 -0.026 0.000 0.996 88 L CA -0.744 54.056 54.840 -0.065 0.000 0.825 88 L CB 2.110 44.156 42.059 -0.022 0.000 1.243 88 L HN 0.290 nan 8.230 nan 0.000 0.412 89 V N 4.745 124.637 119.914 -0.036 0.000 2.313 89 V HA 0.284 4.404 4.120 -0.000 0.000 0.278 89 V C -0.693 175.425 176.094 0.040 0.000 1.017 89 V CA -0.555 61.763 62.300 0.031 0.000 0.823 89 V CB 0.877 32.722 31.823 0.037 0.000 1.010 89 V HN 0.778 nan 8.190 nan 0.000 0.443 90 H N 4.428 123.498 119.070 -0.002 0.000 2.690 90 H HA 0.461 5.017 4.556 0.000 0.000 0.289 90 H C 0.501 175.792 175.328 -0.061 0.000 1.089 90 H CA -0.228 55.804 56.048 -0.027 0.000 1.299 90 H CB 1.490 31.248 29.762 -0.007 0.000 1.405 90 H HN 0.462 nan 8.280 nan 0.000 0.463 91 V N 2.229 121.868 119.914 -0.459 0.000 3.432 91 V HA 0.568 4.688 4.120 -0.000 0.000 0.298 91 V C 1.060 176.860 176.094 -0.489 0.000 1.464 91 V CA 0.014 61.978 62.300 -0.560 0.000 1.046 91 V CB -0.431 31.018 31.823 -0.623 0.000 0.887 91 V HN 0.742 nan 8.190 nan 0.000 0.441 92 A N 0.685 123.155 122.820 -0.584 0.000 2.448 92 A HA 0.722 5.042 4.320 -0.000 0.000 0.239 92 A C 0.951 178.449 177.584 -0.142 0.000 1.080 92 A CA 1.040 52.864 52.037 -0.355 0.000 0.779 92 A CB -0.378 18.395 19.000 -0.377 0.000 1.026 92 A HN 2.033 nan 8.150 nan 0.000 0.499 93 G N -1.162 107.609 108.800 -0.049 0.000 2.302 93 G HA2 0.658 4.618 3.960 -0.000 0.000 0.276 93 G HA3 0.658 4.618 3.960 -0.000 0.000 0.276 93 G C 0.130 175.069 174.900 0.064 0.000 1.316 93 G CA 0.322 45.452 45.100 0.050 0.000 0.988 93 G HN 2.922 nan 8.290 nan 0.000 0.479 94 G N -2.341 106.553 108.800 0.157 0.000 2.359 94 G HA2 0.478 4.438 3.960 -0.000 0.000 0.314 94 G HA3 0.478 4.438 3.960 -0.000 0.000 0.314 94 G C 0.397 175.277 174.900 -0.032 0.000 1.364 94 G CA 0.204 45.335 45.100 0.052 0.000 0.978 94 G HN 2.049 nan 8.290 nan 0.000 0.615 95 L N 0.627 121.666 121.223 -0.306 0.000 2.179 95 L HA 0.216 4.556 4.340 -0.000 0.000 0.208 95 L C 2.483 179.326 176.870 -0.045 0.000 1.096 95 L CA 2.170 56.800 54.840 -0.350 0.000 0.779 95 L CB -0.490 41.305 42.059 -0.440 0.000 0.922 95 L HN 1.028 nan 8.230 nan 0.000 0.443 96 I N -2.030 118.527 120.570 -0.022 0.000 4.701 96 I HA -0.406 3.764 4.170 -0.000 0.000 0.046 96 I C 0.817 177.035 176.117 0.169 0.000 0.626 96 I CA 1.718 63.051 61.300 0.054 0.000 0.723 96 I CB -2.321 35.669 38.000 -0.016 0.000 0.675 96 I HN 0.471 nan 8.210 nan 0.000 0.157 97 A N 1.217 124.228 122.820 0.318 0.000 2.610 97 A HA 0.746 5.066 4.320 -0.000 0.000 0.291 97 A C -0.186 177.513 177.584 0.192 0.000 1.086 97 A CA -0.673 51.495 52.037 0.218 0.000 0.677 97 A CB 1.416 20.514 19.000 0.164 0.000 1.278 97 A HN 0.258 nan 8.150 nan 0.000 0.414 98 R N 0.946 121.489 120.500 0.072 0.000 2.216 98 R HA 0.484 4.824 4.340 -0.000 0.000 0.332 98 R C -0.955 175.329 176.300 -0.026 0.000 1.056 98 R CA 0.115 56.245 56.100 0.049 0.000 0.901 98 R CB 0.669 30.990 30.300 0.034 0.000 1.039 98 R HN 0.556 nan 8.270 nan 0.000 0.456 99 K N 1.418 121.801 120.400 -0.028 0.000 2.535 99 K HA 0.167 4.487 4.320 -0.000 0.000 0.251 99 K C -0.259 176.338 176.600 -0.005 0.000 0.942 99 K CA -0.664 55.559 56.287 -0.107 0.000 0.798 99 K CB 2.354 34.632 32.500 -0.370 0.000 1.267 99 K HN 0.579 nan 8.250 nan 0.000 0.434 100 T N -0.879 113.672 114.554 -0.005 0.000 2.734 100 T HA 0.098 4.448 4.350 -0.000 0.000 0.314 100 T C 1.381 176.102 174.700 0.035 0.000 1.057 100 T CA -0.418 61.697 62.100 0.025 0.000 1.047 100 T CB 0.565 69.439 68.868 0.011 0.000 0.991 100 T HN 0.652 nan 8.240 nan 0.000 0.540 101 I N 0.847 121.447 120.570 0.049 0.000 2.361 101 I HA -0.094 4.076 4.170 -0.000 0.000 0.251 101 I C 2.593 178.717 176.117 0.012 0.000 1.133 101 I CA 1.542 62.868 61.300 0.043 0.000 1.413 101 I CB -0.730 37.281 38.000 0.018 0.000 1.073 101 I HN 0.898 nan 8.210 nan 0.000 0.424 102 A N 0.094 122.914 122.820 0.000 0.000 1.969 102 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 102 A C 2.090 179.663 177.584 -0.017 0.000 1.169 102 A CA 1.534 53.565 52.037 -0.009 0.000 0.635 102 A CB -0.458 18.536 19.000 -0.010 0.000 0.810 102 A HN 0.557 nan 8.150 nan 0.000 0.445 103 E N -0.659 119.522 120.200 -0.032 0.000 2.230 103 E HA 0.065 4.415 4.350 -0.000 0.000 0.192 103 E C 0.256 176.801 176.600 -0.092 0.000 0.987 103 E CA -0.004 56.355 56.400 -0.067 0.000 0.841 103 E CB -0.084 29.556 29.700 -0.099 0.000 0.783 103 E HN 0.589 nan 8.360 nan 0.000 0.481 104 M N 2.543 122.113 119.600 -0.052 0.000 2.228 104 M HA 0.043 4.523 4.480 -0.000 0.000 0.351 104 M C -0.180 176.171 176.300 0.085 0.000 1.233 104 M CA -0.176 55.135 55.300 0.018 0.000 1.129 104 M CB 0.410 33.139 32.600 0.214 0.000 1.604 104 M HN -0.032 nan 8.290 nan 0.000 0.457 105 D N 0.876 121.364 120.400 0.147 0.000 2.384 105 D HA 0.136 4.776 4.640 -0.000 0.000 0.250 105 D C 0.433 176.862 176.300 0.215 0.000 1.029 105 D CA -0.676 53.409 54.000 0.142 0.000 0.990 105 D CB 0.694 41.561 40.800 0.111 0.000 1.175 105 D HN 0.690 nan 8.370 nan 0.000 0.532 106 E N -0.219 120.076 120.200 0.159 0.000 2.160 106 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 106 E C 1.707 178.484 176.600 0.296 0.000 0.991 106 E CA 1.168 57.676 56.400 0.179 0.000 0.810 106 E CB -0.161 29.627 29.700 0.147 0.000 0.742 106 E HN 0.548 nan 8.360 nan 0.000 0.466 107 A N 0.235 123.221 122.820 0.276 0.000 1.968 107 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 107 A C 1.854 179.593 177.584 0.258 0.000 1.169 107 A CA 0.666 52.868 52.037 0.275 0.000 0.638 107 A CB -0.637 18.478 19.000 0.191 0.000 0.812 107 A HN 0.466 nan 8.150 nan 0.000 0.446 108 F N -0.457 119.582 119.950 0.148 0.000 2.102 108 F HA -0.181 4.346 4.527 0.000 0.000 0.298 108 F C 2.166 178.049 175.800 0.137 0.000 1.105 108 F CA 1.755 59.830 58.000 0.125 0.000 1.239 108 F CB -0.333 38.735 39.000 0.113 0.000 0.991 108 F HN 0.544 nan 8.300 nan 0.000 0.474 109 W N 0.966 122.283 121.300 0.029 0.000 2.317 109 W HA -0.302 4.358 4.660 -0.000 0.000 0.318 109 W C 2.417 178.800 176.519 -0.228 0.000 1.227 109 W CA 2.446 59.709 57.345 -0.137 0.000 1.269 109 W CB -0.867 28.480 29.460 -0.188 0.000 1.155 109 W HN 0.161 nan 8.180 nan 0.000 0.484 110 H N -0.221 118.888 119.070 0.066 0.000 2.423 110 H HA -0.152 4.404 4.556 -0.000 0.000 0.297 110 H C 2.189 177.427 175.328 -0.149 0.000 1.075 110 H CA 1.808 57.830 56.048 -0.043 0.000 1.342 110 H CB -0.560 29.237 29.762 0.058 0.000 1.395 110 H HN 0.404 nan 8.280 nan 0.000 0.530 111 Q N 0.936 120.699 119.800 -0.060 0.000 2.050 111 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 111 Q C 2.339 178.185 176.000 -0.258 0.000 0.980 111 Q CA 1.654 57.370 55.803 -0.145 0.000 0.840 111 Q CB 0.160 28.798 28.738 -0.167 0.000 0.898 111 Q HN 0.171 nan 8.270 nan 0.000 0.424 112 V N 1.246 120.885 119.914 -0.459 0.000 2.287 112 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 112 V C 2.460 178.355 176.094 -0.332 0.000 1.053 112 V CA 1.335 63.384 62.300 -0.419 0.000 1.027 112 V CB -0.576 30.927 31.823 -0.533 0.000 0.646 112 V HN 0.445 nan 8.190 nan 0.000 0.447 113 L N -0.151 120.809 121.223 -0.437 0.000 2.093 113 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 113 L C 2.362 179.130 176.870 -0.170 0.000 1.085 113 L CA 1.941 56.570 54.840 -0.352 0.000 0.755 113 L CB -1.336 40.456 42.059 -0.445 0.000 0.904 113 L HN 0.415 nan 8.230 nan 0.000 0.435 114 D N -0.624 119.710 120.400 -0.111 0.000 2.117 114 D HA -0.151 4.489 4.640 -0.000 0.000 0.198 114 D C 2.237 178.513 176.300 -0.039 0.000 0.982 114 D CA 0.970 54.941 54.000 -0.048 0.000 0.828 114 D CB -0.098 40.692 40.800 -0.017 0.000 0.967 114 D HN 0.136 nan 8.370 nan 0.000 0.464 115 V N 1.108 120.988 119.914 -0.057 0.000 2.453 115 V HA -0.130 3.990 4.120 -0.000 0.000 0.247 115 V C 1.697 177.795 176.094 0.006 0.000 1.048 115 V CA 1.505 63.789 62.300 -0.027 0.000 1.049 115 V CB -0.161 31.637 31.823 -0.041 0.000 0.672 115 V HN 0.138 nan 8.190 nan 0.000 0.457 116 N N -0.611 118.077 118.700 -0.019 0.000 2.336 116 N HA -0.006 4.734 4.740 -0.000 0.000 0.177 116 N C 1.455 176.961 175.510 -0.006 0.000 1.018 116 N CA 1.598 54.657 53.050 0.015 0.000 0.878 116 N CB 0.418 38.894 38.487 -0.019 0.000 0.997 116 N HN 0.449 nan 8.380 nan 0.000 0.433 117 L N 0.489 121.666 121.223 -0.077 0.000 2.541 117 L HA 0.202 4.542 4.340 -0.000 0.000 0.187 117 L C 2.001 178.778 176.870 -0.155 0.000 1.098 117 L CA 1.313 56.064 54.840 -0.148 0.000 0.846 117 L CB -0.954 41.013 42.059 -0.154 0.000 1.151 117 L HN -0.111 nan 8.230 nan 0.000 0.492 118 T N 0.147 114.652 114.554 -0.081 0.000 2.699 118 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 118 T C 2.025 176.747 174.700 0.038 0.000 1.036 118 T CA 2.012 64.110 62.100 -0.003 0.000 1.147 118 T CB -0.694 68.183 68.868 0.015 0.000 0.862 118 T HN 0.644 nan 8.240 nan 0.000 0.446 119 S N 1.964 117.673 115.700 0.015 0.000 2.374 119 S HA -0.132 4.338 4.470 -0.000 0.000 0.227 119 S C 2.035 176.542 174.600 -0.154 0.000 1.037 119 S CA 1.198 59.429 58.200 0.051 0.000 1.024 119 S CB -0.772 62.536 63.200 0.180 0.000 0.861 119 S HN 0.307 nan 8.310 nan 0.000 0.456 120 L N 0.922 121.876 121.223 -0.450 0.000 2.046 120 L HA 0.105 4.445 4.340 -0.000 0.000 0.208 120 L C 2.124 178.665 176.870 -0.548 0.000 1.077 120 L CA 1.817 56.070 54.840 -0.979 0.000 0.747 120 L CB -1.412 40.159 42.059 -0.814 0.000 0.896 120 L HN 0.408 nan 8.230 nan 0.000 0.432 121 F N -0.269 119.375 119.950 -0.510 0.000 2.095 121 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 121 F C 2.031 177.777 175.800 -0.089 0.000 1.104 121 F CA 1.898 59.756 58.000 -0.237 0.000 1.232 121 F CB -0.452 38.460 39.000 -0.147 0.000 0.987 121 F HN 0.072 nan 8.300 nan 0.000 0.475 122 L N 0.075 121.119 121.223 -0.299 0.000 2.046 122 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 122 L C 2.699 179.413 176.870 -0.260 0.000 1.077 122 L CA 1.949 56.588 54.840 -0.335 0.000 0.747 122 L CB -1.348 40.653 42.059 -0.097 0.000 0.896 122 L HN 0.407 nan 8.230 nan 0.000 0.432 123 T N -2.831 111.611 114.554 -0.187 0.000 2.896 123 T HA -0.005 4.345 4.350 -0.000 0.000 0.263 123 T C 1.960 176.590 174.700 -0.116 0.000 1.050 123 T CA 0.768 62.803 62.100 -0.108 0.000 1.140 123 T CB -0.185 68.689 68.868 0.010 0.000 0.877 123 T HN 0.254 nan 8.240 nan 0.000 0.457 124 A N 2.297 125.038 122.820 -0.132 0.000 1.902 124 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 124 A C 2.406 179.936 177.584 -0.090 0.000 1.181 124 A CA 1.980 53.989 52.037 -0.046 0.000 0.623 124 A CB -0.796 18.263 19.000 0.098 0.000 0.818 124 A HN 0.659 nan 8.150 nan 0.000 0.443 125 K N -0.789 119.492 120.400 -0.199 0.000 2.057 125 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 125 K C 1.861 178.357 176.600 -0.173 0.000 1.049 125 K CA 1.994 58.135 56.287 -0.244 0.000 0.931 125 K CB -0.369 31.820 32.500 -0.518 0.000 0.714 125 K HN 0.416 nan 8.250 nan 0.000 0.440 126 T N 0.445 114.898 114.554 -0.168 0.000 2.812 126 T HA 0.002 4.352 4.350 -0.000 0.000 0.264 126 T C 1.901 176.552 174.700 -0.083 0.000 1.042 126 T CA 1.087 63.118 62.100 -0.114 0.000 1.140 126 T CB -0.184 68.622 68.868 -0.103 0.000 0.870 126 T HN 0.412 nan 8.240 nan 0.000 0.445 127 A N 1.130 123.904 122.820 -0.076 0.000 1.968 127 A HA 0.118 4.438 4.320 -0.000 0.000 0.217 127 A C 2.256 179.804 177.584 -0.060 0.000 1.169 127 A CA 0.841 52.842 52.037 -0.060 0.000 0.638 127 A CB -0.824 18.146 19.000 -0.050 0.000 0.812 127 A HN 0.436 nan 8.150 nan 0.000 0.446 128 L N -0.368 120.819 121.223 -0.060 0.000 2.013 128 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 128 L C -0.466 176.372 176.870 -0.054 0.000 1.073 128 L CA 1.784 56.591 54.840 -0.054 0.000 0.753 128 L CB -1.226 40.803 42.059 -0.051 0.000 0.890 128 L HN 0.266 nan 8.230 nan 0.000 0.432 129 P HA -0.137 nan 4.420 nan 0.000 0.222 129 P C 0.837 178.106 177.300 -0.051 0.000 1.147 129 P CA 1.102 64.173 63.100 -0.048 0.000 0.790 129 P CB 0.051 31.725 31.700 -0.045 0.000 0.780 130 K N -1.378 118.987 120.400 -0.057 0.000 2.404 130 K HA 0.202 4.522 4.320 -0.000 0.000 0.194 130 K C 0.805 177.354 176.600 -0.086 0.000 1.023 130 K CA 0.177 56.426 56.287 -0.064 0.000 1.094 130 K CB -0.129 32.336 32.500 -0.058 0.000 0.841 130 K HN 0.344 nan 8.250 nan 0.000 0.523 131 M N 0.612 120.161 119.600 -0.084 0.000 2.314 131 M HA 0.281 4.761 4.480 -0.000 0.000 0.342 131 M C 0.263 176.496 176.300 -0.113 0.000 1.171 131 M CA -0.500 54.736 55.300 -0.107 0.000 1.098 131 M CB 1.410 33.961 32.600 -0.081 0.000 1.559 131 M HN -0.064 nan 8.290 nan 0.000 0.459 132 A N 2.047 124.770 122.820 -0.161 0.000 2.332 132 A HA 0.317 4.637 4.320 -0.000 0.000 0.258 132 A C -0.217 177.336 177.584 -0.052 0.000 1.087 132 A CA -0.477 51.486 52.037 -0.124 0.000 0.802 132 A CB 0.291 19.177 19.000 -0.191 0.000 1.042 132 A HN 0.765 nan 8.150 nan 0.000 0.489 133 K N 0.611 120.994 120.400 -0.027 0.000 2.472 133 K HA 0.338 4.658 4.320 -0.000 0.000 0.280 133 K C 1.004 177.598 176.600 -0.009 0.000 1.028 133 K CA 1.441 57.717 56.287 -0.019 0.000 1.045 133 K CB -0.420 32.073 32.500 -0.011 0.000 0.902 133 K HN 1.936 nan 8.250 nan 0.000 0.478 134 G N 2.379 111.160 108.800 -0.031 0.000 2.143 134 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.249 134 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.249 134 G C 0.468 175.356 174.900 -0.021 0.000 0.981 134 G CA -0.043 45.029 45.100 -0.047 0.000 0.665 134 G HN 1.023 nan 8.290 nan 0.000 0.528 135 G N -0.448 108.348 108.800 -0.007 0.000 2.606 135 G HA2 0.698 4.658 3.960 -0.000 0.000 0.252 135 G HA3 0.698 4.658 3.960 -0.000 0.000 0.252 135 G C 0.173 175.065 174.900 -0.013 0.000 1.206 135 G CA 0.507 45.612 45.100 0.008 0.000 0.861 135 G HN 1.640 nan 8.290 nan 0.000 0.561 136 A N 0.278 123.097 122.820 -0.001 0.000 2.371 136 A HA 0.714 5.034 4.320 -0.000 0.000 0.311 136 A C -0.378 177.203 177.584 -0.006 0.000 1.068 136 A CA -0.652 51.379 52.037 -0.009 0.000 0.744 136 A CB 1.126 20.127 19.000 0.001 0.000 1.239 136 A HN 0.606 nan 8.150 nan 0.000 0.435 137 I N 2.038 122.609 120.570 0.002 0.000 2.392 137 I HA 0.445 4.615 4.170 -0.000 0.000 0.295 137 I C -0.745 175.401 176.117 0.050 0.000 0.985 137 I CA -0.845 60.471 61.300 0.027 0.000 1.221 137 I CB 1.879 39.903 38.000 0.040 0.000 1.366 137 I HN 0.300 nan 8.210 nan 0.000 0.467 138 V N 4.456 124.419 119.914 0.081 0.000 2.444 138 V HA 0.401 4.521 4.120 -0.000 0.000 0.294 138 V C 0.260 176.459 176.094 0.175 0.000 1.022 138 V CA -0.540 61.831 62.300 0.118 0.000 0.850 138 V CB 1.705 33.615 31.823 0.145 0.000 0.992 138 V HN 0.897 nan 8.190 nan 0.000 0.426 139 T N 0.957 115.624 114.554 0.189 0.000 2.948 139 T HA 0.719 5.069 4.350 -0.000 0.000 0.285 139 T C -0.850 174.044 174.700 0.322 0.000 1.019 139 T CA -0.553 61.695 62.100 0.246 0.000 1.013 139 T CB 1.704 70.694 68.868 0.203 0.000 1.117 139 T HN 0.211 nan 8.240 nan 0.000 0.533 140 F N 1.401 121.410 119.950 0.098 0.000 2.347 140 F HA 0.638 5.165 4.527 0.000 0.000 0.366 140 F C 0.623 176.452 175.800 0.049 0.000 1.107 140 F CA -0.552 57.492 58.000 0.074 0.000 1.058 140 F CB 1.305 40.346 39.000 0.068 0.000 1.236 140 F HN 0.824 nan 8.300 nan 0.000 0.456 141 S N 2.722 118.337 115.700 -0.143 0.000 2.638 141 S HA 0.824 5.294 4.470 -0.000 0.000 0.256 141 S C -0.697 173.763 174.600 -0.234 0.000 1.089 141 S CA -0.238 57.885 58.200 -0.128 0.000 1.020 141 S CB 1.288 64.450 63.200 -0.063 0.000 1.252 141 S HN 0.608 nan 8.310 nan 0.000 0.542 142 S N -0.706 114.897 115.700 -0.163 0.000 2.578 142 S HA 0.270 4.740 4.470 -0.000 0.000 0.285 142 S C -0.274 174.280 174.600 -0.076 0.000 1.126 142 S CA -0.407 57.712 58.200 -0.134 0.000 0.878 142 S CB 1.186 64.307 63.200 -0.131 0.000 1.091 142 S HN 0.591 nan 8.310 nan 0.000 0.450 143 Q N 2.334 122.110 119.800 -0.040 0.000 2.181 143 Q HA 0.014 4.354 4.340 -0.000 0.000 0.205 143 Q C 2.281 178.278 176.000 -0.005 0.000 0.980 143 Q CA 2.305 58.099 55.803 -0.015 0.000 0.862 143 Q CB -0.353 28.385 28.738 0.001 0.000 0.905 143 Q HN 0.854 nan 8.270 nan 0.000 0.429 144 A N -0.104 122.719 122.820 0.005 0.000 1.986 144 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 144 A C 2.221 179.781 177.584 -0.041 0.000 1.171 144 A CA 1.693 53.736 52.037 0.009 0.000 0.640 144 A CB -1.252 17.787 19.000 0.064 0.000 0.811 144 A HN 0.512 nan 8.150 nan 0.000 0.451 145 G N -0.817 107.932 108.800 -0.084 0.000 2.432 145 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 145 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 145 G C 1.771 176.653 174.900 -0.029 0.000 1.135 145 G CA 0.871 45.924 45.100 -0.077 0.000 0.767 145 G HN 0.604 nan 8.290 nan 0.000 0.550 146 R N 0.458 120.948 120.500 -0.016 0.000 2.075 146 R HA 0.018 4.358 4.340 -0.000 0.000 0.226 146 R C 1.786 178.091 176.300 0.008 0.000 1.114 146 R CA 1.486 57.586 56.100 -0.000 0.000 0.972 146 R CB -0.085 30.216 30.300 0.002 0.000 0.869 146 R HN 0.538 nan 8.270 nan 0.000 0.437 147 D N -1.932 118.474 120.400 0.011 0.000 2.398 147 D HA 0.127 4.767 4.640 -0.000 0.000 0.210 147 D C 0.987 177.304 176.300 0.029 0.000 1.094 147 D CA 0.560 54.572 54.000 0.020 0.000 0.839 147 D CB 0.907 41.720 40.800 0.022 0.000 0.963 147 D HN 0.250 nan 8.370 nan 0.000 0.506 148 G N -0.841 107.976 108.800 0.029 0.000 2.213 148 G HA2 0.088 4.048 3.960 -0.000 0.000 0.236 148 G HA3 0.088 4.048 3.960 -0.000 0.000 0.236 148 G C 0.940 175.878 174.900 0.063 0.000 0.991 148 G CA 0.201 45.327 45.100 0.044 0.000 0.629 148 G HN 1.385 nan 8.290 nan 0.000 0.517 149 G N -1.189 107.650 108.800 0.065 0.000 2.760 149 G HA2 0.464 4.424 3.960 -0.000 0.000 0.246 149 G HA3 0.464 4.424 3.960 -0.000 0.000 0.246 149 G C 0.739 175.695 174.900 0.095 0.000 1.359 149 G CA 0.634 45.795 45.100 0.101 0.000 0.861 149 G HN 2.040 nan 8.290 nan 0.000 0.541 150 G N -0.515 108.350 108.800 0.108 0.000 2.557 150 G HA2 0.780 4.740 3.960 -0.000 0.000 0.302 150 G HA3 0.780 4.740 3.960 -0.000 0.000 0.302 150 G C -2.389 172.560 174.900 0.082 0.000 1.311 150 G CA -0.606 44.544 45.100 0.084 0.000 1.030 150 G HN 0.697 nan 8.290 nan 0.000 0.509 151 P HA 0.198 nan 4.420 nan 0.000 0.264 151 P C 0.900 178.238 177.300 0.063 0.000 1.193 151 P CA 1.362 64.495 63.100 0.055 0.000 0.763 151 P CB 0.857 32.580 31.700 0.038 0.000 0.810 152 G N 2.879 111.721 108.800 0.070 0.000 2.184 152 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.264 152 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.264 152 G C 0.768 175.744 174.900 0.126 0.000 0.975 152 G CA 0.239 45.386 45.100 0.078 0.000 0.642 152 G HN 0.790 nan 8.290 nan 0.000 0.536 153 A N -0.410 122.497 122.820 0.144 0.000 2.462 153 A HA 0.667 4.987 4.320 -0.000 0.000 0.261 153 A C 1.885 179.610 177.584 0.235 0.000 1.323 153 A CA 1.054 53.214 52.037 0.205 0.000 0.913 153 A CB -0.068 19.066 19.000 0.223 0.000 1.028 153 A HN 1.124 nan 8.150 nan 0.000 0.511 154 L N -0.249 121.102 121.223 0.213 0.000 2.042 154 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 154 L C 2.497 179.504 176.870 0.228 0.000 1.076 154 L CA 2.465 57.437 54.840 0.220 0.000 0.749 154 L CB -0.480 41.718 42.059 0.231 0.000 0.893 154 L HN 0.373 nan 8.230 nan 0.000 0.432 155 A N -1.354 121.605 122.820 0.232 0.000 1.898 155 A HA -0.272 4.048 4.320 -0.000 0.000 0.216 155 A C 2.292 179.785 177.584 -0.153 0.000 1.181 155 A CA 1.710 53.680 52.037 -0.112 0.000 0.620 155 A CB -1.217 17.670 19.000 -0.188 0.000 0.819 155 A HN 0.655 nan 8.150 nan 0.000 0.442 156 Y N 0.792 121.035 120.300 -0.094 0.000 2.145 156 Y HA -0.106 4.444 4.550 0.000 0.000 0.286 156 Y C 2.582 178.454 175.900 -0.047 0.000 1.145 156 Y CA 1.337 59.390 58.100 -0.078 0.000 1.148 156 Y CB -0.625 37.829 38.460 -0.009 0.000 0.981 156 Y HN 0.295 nan 8.280 nan 0.000 0.507 157 A N -0.423 122.343 122.820 -0.091 0.000 1.877 157 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 157 A C 2.234 179.718 177.584 -0.167 0.000 1.186 157 A CA 2.340 54.267 52.037 -0.183 0.000 0.620 157 A CB -1.426 17.580 19.000 0.009 0.000 0.822 157 A HN 0.525 nan 8.150 nan 0.000 0.443 158 T N 0.661 115.168 114.554 -0.077 0.000 2.720 158 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 158 T C 2.318 176.944 174.700 -0.122 0.000 1.037 158 T CA 2.154 64.228 62.100 -0.043 0.000 1.144 158 T CB -0.479 68.428 68.868 0.064 0.000 0.864 158 T HN 0.815 nan 8.240 nan 0.000 0.444 159 S N 1.208 116.775 115.700 -0.222 0.000 2.406 159 S HA -0.034 4.436 4.470 -0.000 0.000 0.228 159 S C 1.969 176.455 174.600 -0.189 0.000 1.020 159 S CA 0.536 58.609 58.200 -0.212 0.000 0.965 159 S CB -0.180 62.876 63.200 -0.240 0.000 0.798 159 S HN 0.212 nan 8.310 nan 0.000 0.488 160 K N 1.511 121.743 120.400 -0.281 0.000 2.103 160 K HA 0.124 4.444 4.320 -0.000 0.000 0.204 160 K C 2.362 178.884 176.600 -0.129 0.000 1.052 160 K CA 1.232 57.370 56.287 -0.249 0.000 0.945 160 K CB -1.361 30.884 32.500 -0.423 0.000 0.722 160 K HN 0.524 nan 8.250 nan 0.000 0.443 161 G N 1.358 110.096 108.800 -0.103 0.000 2.421 161 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 161 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 161 G C 1.731 176.627 174.900 -0.007 0.000 1.171 161 G CA 1.309 46.386 45.100 -0.038 0.000 0.775 161 G HN 0.360 nan 8.290 nan 0.000 0.543 162 A N 0.296 123.107 122.820 -0.015 0.000 1.873 162 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 162 A C 2.609 180.225 177.584 0.052 0.000 1.193 162 A CA 2.155 54.202 52.037 0.017 0.000 0.629 162 A CB -0.910 18.080 19.000 -0.017 0.000 0.826 162 A HN 0.328 nan 8.150 nan 0.000 0.447 163 V N -0.456 119.460 119.914 0.003 0.000 2.380 163 V HA -0.347 3.773 4.120 -0.000 0.000 0.251 163 V C 2.578 178.745 176.094 0.121 0.000 1.063 163 V CA 2.354 64.678 62.300 0.040 0.000 1.055 163 V CB -0.679 31.146 31.823 0.002 0.000 0.657 163 V HN 0.619 nan 8.190 nan 0.000 0.455 164 M N -0.591 119.051 119.600 0.069 0.000 2.099 164 M HA -0.175 4.305 4.480 -0.000 0.000 0.262 164 M C 2.263 178.619 176.300 0.093 0.000 1.067 164 M CA 2.137 57.479 55.300 0.071 0.000 1.124 164 M CB -0.326 32.294 32.600 0.034 0.000 1.353 164 M HN 0.385 nan 8.290 nan 0.000 0.410 165 T N -0.047 114.564 114.554 0.095 0.000 2.777 165 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 165 T C 1.341 176.111 174.700 0.117 0.000 1.040 165 T CA 1.254 63.406 62.100 0.086 0.000 1.141 165 T CB -0.443 68.470 68.868 0.075 0.000 0.868 165 T HN 0.410 nan 8.240 nan 0.000 0.444 166 F N 2.091 122.046 119.950 0.009 0.000 2.126 166 F HA -0.188 4.339 4.527 0.000 0.000 0.299 166 F C 2.381 178.191 175.800 0.016 0.000 1.096 166 F CA 1.380 59.389 58.000 0.015 0.000 1.255 166 F CB -0.700 38.310 39.000 0.017 0.000 0.997 166 F HN 0.043 nan 8.300 nan 0.000 0.479 167 T N 0.927 115.614 114.554 0.221 0.000 2.720 167 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 167 T C 1.966 176.653 174.700 -0.022 0.000 1.037 167 T CA 1.823 63.985 62.100 0.103 0.000 1.144 167 T CB -0.244 68.707 68.868 0.138 0.000 0.864 167 T HN 0.318 nan 8.240 nan 0.000 0.444 168 R N 0.394 120.890 120.500 -0.006 0.000 2.066 168 R HA 0.034 4.374 4.340 -0.000 0.000 0.232 168 R C 2.918 179.178 176.300 -0.067 0.000 1.131 168 R CA 1.218 57.306 56.100 -0.021 0.000 0.955 168 R CB -0.787 29.516 30.300 0.005 0.000 0.851 168 R HN 0.409 nan 8.270 nan 0.000 0.432 169 G N 1.791 110.530 108.800 -0.102 0.000 2.480 169 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.216 169 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.216 169 G C 1.365 176.139 174.900 -0.209 0.000 1.200 169 G CA 0.545 45.560 45.100 -0.142 0.000 0.782 169 G HN 0.160 nan 8.290 nan 0.000 0.554 170 L N 1.491 122.490 121.223 -0.374 0.000 2.042 170 L HA 0.023 4.363 4.340 -0.000 0.000 0.210 170 L C 3.136 179.897 176.870 -0.181 0.000 1.076 170 L CA 2.215 56.836 54.840 -0.366 0.000 0.749 170 L CB -0.716 40.993 42.059 -0.582 0.000 0.893 170 L HN 0.271 nan 8.230 nan 0.000 0.432 171 A N -0.722 122.019 122.820 -0.132 0.000 1.917 171 A HA -0.294 4.026 4.320 -0.000 0.000 0.219 171 A C 2.347 179.895 177.584 -0.059 0.000 1.182 171 A CA 2.283 54.276 52.037 -0.074 0.000 0.633 171 A CB -0.545 18.428 19.000 -0.045 0.000 0.819 171 A HN 0.533 nan 8.150 nan 0.000 0.448 172 K N -0.796 119.567 120.400 -0.061 0.000 2.155 172 K HA -0.106 4.214 4.320 -0.000 0.000 0.203 172 K C 2.114 178.687 176.600 -0.046 0.000 1.052 172 K CA 1.326 57.588 56.287 -0.041 0.000 0.948 172 K CB -0.061 32.416 32.500 -0.037 0.000 0.728 172 K HN 0.738 nan 8.250 nan 0.000 0.448 173 E N 0.828 120.988 120.200 -0.067 0.000 2.072 173 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 173 E C 1.606 178.174 176.600 -0.052 0.000 0.982 173 E CA 1.339 57.703 56.400 -0.061 0.000 0.803 173 E CB 0.323 29.975 29.700 -0.079 0.000 0.755 173 E HN 0.194 nan 8.360 nan 0.000 0.453 174 V N -1.937 117.940 119.914 -0.060 0.000 3.621 174 V HA 0.407 4.527 4.120 -0.000 0.000 0.285 174 V C 0.864 176.934 176.094 -0.040 0.000 1.346 174 V CA 0.137 62.407 62.300 -0.050 0.000 1.104 174 V CB 0.041 31.830 31.823 -0.056 0.000 0.913 174 V HN 0.174 nan 8.190 nan 0.000 0.432 175 G N 1.588 110.366 108.800 -0.036 0.000 2.572 175 G HA2 0.501 4.461 3.960 -0.000 0.000 0.261 175 G HA3 0.501 4.461 3.960 -0.000 0.000 0.261 175 G C -0.805 174.084 174.900 -0.018 0.000 1.197 175 G CA -0.306 44.778 45.100 -0.027 0.000 0.870 175 G HN 0.391 nan 8.290 nan 0.000 0.548 176 P HA 0.056 nan 4.420 nan 0.000 0.245 176 P C 1.261 178.541 177.300 -0.034 0.000 1.206 176 P CA 0.327 63.419 63.100 -0.014 0.000 0.781 176 P CB 0.408 32.112 31.700 0.006 0.000 0.994 177 K N -0.126 120.255 120.400 -0.032 0.000 2.002 177 K HA -0.044 4.276 4.320 -0.000 0.000 0.209 177 K C 0.675 177.246 176.600 -0.048 0.000 1.048 177 K CA 0.985 57.249 56.287 -0.038 0.000 0.930 177 K CB 0.013 32.493 32.500 -0.032 0.000 0.714 177 K HN 0.053 nan 8.250 nan 0.000 0.438 178 I N 2.394 122.937 120.570 -0.046 0.000 2.493 178 I HA 0.235 4.405 4.170 -0.000 0.000 0.298 178 I C -0.265 175.821 176.117 -0.051 0.000 0.998 178 I CA -0.694 60.577 61.300 -0.048 0.000 1.137 178 I CB 1.700 39.675 38.000 -0.042 0.000 1.310 178 I HN 0.187 nan 8.210 nan 0.000 0.445 179 R N 4.357 124.824 120.500 -0.055 0.000 2.486 179 R HA 0.798 5.138 4.340 -0.000 0.000 0.286 179 R C -1.118 175.160 176.300 -0.037 0.000 0.999 179 R CA -0.853 55.215 56.100 -0.053 0.000 0.993 179 R CB 1.419 31.676 30.300 -0.072 0.000 1.084 179 R HN 0.326 nan 8.270 nan 0.000 0.487 180 V N 2.303 122.197 119.914 -0.033 0.000 2.577 180 V HA 0.422 4.542 4.120 -0.000 0.000 0.303 180 V C -0.633 175.452 176.094 -0.015 0.000 1.042 180 V CA -0.946 61.347 62.300 -0.012 0.000 0.872 180 V CB 1.632 33.446 31.823 -0.014 0.000 0.998 180 V HN 0.806 nan 8.190 nan 0.000 0.423 181 N N 1.914 120.610 118.700 -0.006 0.000 2.525 181 N HA 0.829 5.569 4.740 -0.000 0.000 0.270 181 N C -0.876 174.649 175.510 0.026 0.000 1.321 181 N CA -0.457 52.574 53.050 -0.032 0.000 0.797 181 N CB 2.758 41.157 38.487 -0.146 0.000 1.529 181 N HN 0.813 nan 8.380 nan 0.000 0.491 182 A N 0.339 123.178 122.820 0.031 0.000 2.365 182 A HA 0.647 4.967 4.320 -0.000 0.000 0.318 182 A C -0.117 177.509 177.584 0.070 0.000 1.091 182 A CA -0.694 51.386 52.037 0.071 0.000 0.763 182 A CB 0.869 19.910 19.000 0.068 0.000 1.248 182 A HN 0.408 nan 8.150 nan 0.000 0.442 183 V N -1.291 118.661 119.914 0.063 0.000 2.567 183 V HA 0.597 4.717 4.120 -0.000 0.000 0.289 183 V C -0.225 175.796 176.094 -0.121 0.000 1.049 183 V CA -0.652 61.662 62.300 0.023 0.000 0.969 183 V CB 0.677 32.528 31.823 0.047 0.000 0.995 183 V HN 0.827 nan 8.190 nan 0.000 0.471 184 C N 6.608 125.864 119.300 -0.073 0.000 2.621 184 C HA 0.552 5.012 4.460 -0.000 0.000 0.272 184 C C -2.290 172.636 174.990 -0.106 0.000 1.119 184 C CA -0.885 58.068 59.018 -0.108 0.000 1.593 184 C CB -0.175 27.546 27.740 -0.030 0.000 1.749 184 C HN 0.811 nan 8.230 nan 0.000 0.420 185 P HA 0.374 nan 4.420 nan 0.000 0.276 185 P C 0.443 177.713 177.300 -0.051 0.000 1.261 185 P CA 0.371 63.410 63.100 -0.102 0.000 0.800 185 P CB 0.907 32.531 31.700 -0.127 0.000 1.066 186 G N -0.231 108.561 108.800 -0.013 0.000 3.022 186 G HA2 0.624 4.584 3.960 -0.000 0.000 0.157 186 G HA3 0.624 4.584 3.960 -0.000 0.000 0.157 186 G C -0.638 174.283 174.900 0.034 0.000 1.468 186 G CA -0.522 44.587 45.100 0.015 0.000 1.058 186 G HN 0.402 nan 8.290 nan 0.000 0.581 187 M N -0.390 119.238 119.600 0.046 0.000 2.631 187 M HA 0.409 4.889 4.480 -0.000 0.000 0.288 187 M C -1.289 175.047 176.300 0.061 0.000 1.260 187 M CA -0.745 54.589 55.300 0.057 0.000 0.842 187 M CB 2.725 35.373 32.600 0.080 0.000 1.743 187 M HN 0.102 nan 8.290 nan 0.000 0.461 188 I N 1.864 122.474 120.570 0.066 0.000 2.325 188 I HA 0.208 4.378 4.170 -0.000 0.000 0.291 188 I C 0.227 176.493 176.117 0.248 0.000 1.019 188 I CA -0.246 61.121 61.300 0.113 0.000 1.302 188 I CB 0.685 38.698 38.000 0.021 0.000 1.401 188 I HN 0.666 nan 8.210 nan 0.000 0.485 189 S N 4.370 120.176 115.700 0.177 0.000 2.548 189 S HA 0.367 4.837 4.470 -0.000 0.000 0.277 189 S C 0.613 175.295 174.600 0.135 0.000 1.315 189 S CA -0.776 57.511 58.200 0.146 0.000 1.050 189 S CB 0.683 63.928 63.200 0.076 0.000 0.918 189 S HN 0.721 nan 8.310 nan 0.000 0.497 214 E N 1.551 121.759 120.200 0.014 0.000 2.151 214 E HA 0.376 4.726 4.350 -0.000 0.000 0.275 214 E C 0.171 176.778 176.600 0.013 0.000 0.936 214 E CA -0.758 55.652 56.400 0.016 0.000 0.777 214 E CB 2.063 31.779 29.700 0.026 0.000 1.108 214 E HN 0.583 nan 8.360 nan 0.000 0.401 215 G N 1.447 110.253 108.800 0.010 0.000 2.528 215 G HA2 0.348 4.308 3.960 -0.000 0.000 0.289 215 G HA3 0.348 4.308 3.960 -0.000 0.000 0.289 215 G C 0.040 174.946 174.900 0.010 0.000 1.192 215 G CA -0.366 44.740 45.100 0.009 0.000 0.921 215 G HN 0.478 nan 8.290 nan 0.000 0.512 216 S N -1.206 114.498 115.700 0.007 0.000 2.748 216 S HA 0.419 4.889 4.470 -0.000 0.000 0.299 216 S C 1.511 176.120 174.600 0.015 0.000 1.119 216 S CA 0.221 58.421 58.200 0.001 0.000 0.997 216 S CB 1.272 64.466 63.200 -0.008 0.000 1.223 216 S HN 0.373 nan 8.310 nan 0.000 0.541 217 S N 1.064 116.770 115.700 0.010 0.000 2.420 217 S HA -0.106 4.364 4.470 -0.000 0.000 0.237 217 S C 1.742 176.352 174.600 0.016 0.000 1.023 217 S CA 1.363 59.580 58.200 0.027 0.000 0.991 217 S CB -0.606 62.594 63.200 0.001 0.000 0.792 217 S HN 0.670 nan 8.310 nan 0.000 0.488 218 E N 1.451 121.652 120.200 0.000 0.000 2.106 218 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 218 E C 1.507 178.105 176.600 -0.003 0.000 0.984 218 E CA 0.902 57.296 56.400 -0.009 0.000 0.806 218 E CB -0.384 29.309 29.700 -0.012 0.000 0.750 218 E HN 0.599 nan 8.360 nan 0.000 0.458 219 D N 0.691 121.096 120.400 0.009 0.000 2.137 219 D HA -0.070 4.570 4.640 -0.000 0.000 0.202 219 D C 2.223 178.544 176.300 0.035 0.000 0.970 219 D CA 0.622 54.631 54.000 0.015 0.000 0.837 219 D CB -0.088 40.719 40.800 0.012 0.000 0.981 219 D HN -0.002 nan 8.370 nan 0.000 0.475 220 V N 2.358 122.306 119.914 0.057 0.000 2.282 220 V HA -0.304 3.816 4.120 -0.000 0.000 0.249 220 V C 2.759 178.912 176.094 0.098 0.000 1.057 220 V CA 2.020 64.383 62.300 0.105 0.000 1.032 220 V CB -1.002 30.929 31.823 0.180 0.000 0.645 220 V HN 0.181 nan 8.190 nan 0.000 0.447 221 A N 0.530 123.379 122.820 0.048 0.000 1.958 221 A HA -0.192 4.128 4.320 -0.000 0.000 0.221 221 A C 2.404 179.947 177.584 -0.068 0.000 1.178 221 A CA 2.235 54.255 52.037 -0.029 0.000 0.642 221 A CB -1.249 17.709 19.000 -0.071 0.000 0.816 221 A HN 0.584 nan 8.150 nan 0.000 0.453 222 G N -0.597 108.192 108.800 -0.018 0.000 2.408 222 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.217 222 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.217 222 G C 1.473 176.421 174.900 0.080 0.000 1.150 222 G CA 1.120 46.223 45.100 0.005 0.000 0.776 222 G HN 0.520 nan 8.290 nan 0.000 0.542 223 L N 0.807 122.094 121.223 0.107 0.000 2.072 223 L HA 0.072 4.412 4.340 -0.000 0.000 0.205 223 L C 2.890 179.906 176.870 0.243 0.000 1.079 223 L CA 1.235 56.192 54.840 0.195 0.000 0.752 223 L CB -0.450 41.710 42.059 0.170 0.000 0.906 223 L HN 0.061 nan 8.230 nan 0.000 0.436 224 V N 0.464 120.480 119.914 0.171 0.000 2.252 224 V HA -0.370 3.750 4.120 -0.000 0.000 0.249 224 V C 2.848 179.039 176.094 0.162 0.000 1.056 224 V CA 1.891 64.297 62.300 0.176 0.000 1.022 224 V CB -1.575 30.345 31.823 0.161 0.000 0.641 224 V HN 0.626 nan 8.190 nan 0.000 0.445 225 A N -0.445 122.358 122.820 -0.027 0.000 1.908 225 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 225 A C 2.121 179.879 177.584 0.290 0.000 1.181 225 A CA 2.271 54.277 52.037 -0.052 0.000 0.627 225 A CB -0.792 18.058 19.000 -0.251 0.000 0.818 225 A HN 0.563 nan 8.150 nan 0.000 0.445 226 F N 0.626 120.664 119.950 0.146 0.000 2.069 226 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 226 F C 1.877 177.779 175.800 0.170 0.000 1.113 226 F CA 1.963 60.059 58.000 0.161 0.000 1.214 226 F CB -0.374 38.711 39.000 0.140 0.000 0.978 226 F HN 0.141 nan 8.300 nan 0.000 0.474 227 L N -0.092 121.184 121.223 0.088 0.000 2.265 227 L HA -0.172 4.168 4.340 -0.000 0.000 0.215 227 L C 2.451 179.291 176.870 -0.050 0.000 1.117 227 L CA 0.993 55.789 54.840 -0.074 0.000 0.782 227 L CB -0.926 41.148 42.059 0.026 0.000 0.914 227 L HN 0.326 nan 8.230 nan 0.000 0.441 228 A N -0.870 122.029 122.820 0.132 0.000 2.238 228 A HA 0.076 4.396 4.320 -0.000 0.000 0.210 228 A C 1.321 179.092 177.584 0.312 0.000 1.179 228 A CA 0.385 52.567 52.037 0.241 0.000 0.827 228 A CB -0.165 19.050 19.000 0.357 0.000 0.856 228 A HN 0.411 nan 8.150 nan 0.000 0.488 229 S N -0.608 115.165 115.700 0.122 0.000 2.669 229 S HA 0.262 4.732 4.470 -0.000 0.000 0.270 229 S C 0.271 174.754 174.600 -0.196 0.000 1.225 229 S CA -0.162 57.983 58.200 -0.091 0.000 0.991 229 S CB 0.731 63.825 63.200 -0.177 0.000 0.987 229 S HN 0.198 nan 8.310 nan 0.000 0.552 230 D N 0.687 120.959 120.400 -0.214 0.000 2.178 230 D HA -0.070 4.570 4.640 -0.000 0.000 0.201 230 D C 0.993 177.213 176.300 -0.133 0.000 0.980 230 D CA 1.171 55.074 54.000 -0.161 0.000 0.842 230 D CB -0.497 40.218 40.800 -0.143 0.000 0.948 230 D HN 0.601 nan 8.370 nan 0.000 0.472 231 D N -0.226 120.087 120.400 -0.145 0.000 2.351 231 D HA -0.054 4.586 4.640 -0.000 0.000 0.216 231 D C 1.200 177.405 176.300 -0.159 0.000 0.968 231 D CA 0.580 54.535 54.000 -0.074 0.000 0.899 231 D CB -0.017 40.821 40.800 0.065 0.000 0.907 231 D HN 0.181 nan 8.370 nan 0.000 0.514 232 A N -0.398 122.221 122.820 -0.334 0.000 2.503 232 A HA 0.551 4.871 4.320 -0.000 0.000 0.263 232 A C 1.986 179.474 177.584 -0.159 0.000 1.258 232 A CA 0.554 52.420 52.037 -0.286 0.000 0.936 232 A CB 0.157 18.841 19.000 -0.528 0.000 1.070 232 A HN 0.079 nan 8.150 nan 0.000 0.522 233 A N -0.340 122.379 122.820 -0.169 0.000 1.971 233 A HA -0.209 4.111 4.320 -0.000 0.000 0.222 233 A C 1.350 178.674 177.584 -0.432 0.000 1.182 233 A CA 1.802 53.653 52.037 -0.310 0.000 0.649 233 A CB -0.745 18.025 19.000 -0.383 0.000 0.818 233 A HN 0.636 nan 8.150 nan 0.000 0.458 234 Y N -1.077 119.216 120.300 -0.012 0.000 2.708 234 Y HA 0.408 4.958 4.550 0.000 0.000 0.287 234 Y C -0.126 175.786 175.900 0.020 0.000 1.145 234 Y CA -0.439 57.666 58.100 0.007 0.000 1.249 234 Y CB 0.396 38.868 38.460 0.020 0.000 1.152 234 Y HN -0.010 nan 8.280 nan 0.000 0.532 235 V N 0.304 120.262 119.914 0.073 0.000 2.398 235 V HA 0.573 4.693 4.120 -0.000 0.000 0.286 235 V C 0.044 176.128 176.094 -0.015 0.000 1.026 235 V CA -0.363 61.969 62.300 0.054 0.000 0.868 235 V CB 1.685 33.518 31.823 0.016 0.000 0.982 235 V HN 0.221 nan 8.190 nan 0.000 0.443 236 T N 2.644 117.202 114.554 0.007 0.000 2.942 236 T HA 0.574 4.924 4.350 -0.000 0.000 0.327 236 T C 0.525 175.226 174.700 0.001 0.000 1.360 236 T CA 0.588 62.679 62.100 -0.016 0.000 1.055 236 T CB 1.408 70.268 68.868 -0.014 0.000 1.261 236 T HN 1.597 nan 8.240 nan 0.000 0.485 237 G N 1.499 110.293 108.800 -0.010 0.000 2.168 237 G HA2 0.036 3.996 3.960 -0.000 0.000 0.257 237 G HA3 0.036 3.996 3.960 -0.000 0.000 0.257 237 G C 0.263 175.180 174.900 0.028 0.000 0.997 237 G CA 0.450 45.553 45.100 0.005 0.000 0.708 237 G HN 1.248 nan 8.290 nan 0.000 0.520 238 A N -1.196 121.635 122.820 0.020 0.000 2.312 238 A HA 0.704 5.024 4.320 -0.000 0.000 0.328 238 A C 0.308 177.940 177.584 0.080 0.000 1.158 238 A CA 0.044 52.126 52.037 0.076 0.000 0.821 238 A CB 1.357 20.422 19.000 0.108 0.000 1.170 238 A HN 0.954 nan 8.150 nan 0.000 0.490 239 C N 2.156 121.555 119.300 0.165 0.000 2.251 239 C HA 0.494 4.954 4.460 -0.000 0.000 0.323 239 C C -0.923 174.270 174.990 0.338 0.000 1.241 239 C CA -0.575 58.546 59.018 0.171 0.000 1.601 239 C CB -1.272 26.527 27.740 0.100 0.000 2.251 239 C HN 0.642 nan 8.230 nan 0.000 0.488 240 Y N 2.385 122.712 120.300 0.044 0.000 2.383 240 Y HA 0.267 4.817 4.550 -0.000 0.000 0.344 240 Y C 0.773 176.677 175.900 0.008 0.000 0.986 240 Y CA -0.360 57.765 58.100 0.042 0.000 1.175 240 Y CB 0.141 38.651 38.460 0.084 0.000 1.152 240 Y HN 0.607 nan 8.280 nan 0.000 0.511 241 D N 3.538 123.979 120.400 0.068 0.000 2.341 241 D HA 0.360 5.000 4.640 -0.000 0.000 0.245 241 D C -0.360 175.939 176.300 -0.002 0.000 1.106 241 D CA 0.212 54.219 54.000 0.011 0.000 0.905 241 D CB 1.343 42.131 40.800 -0.021 0.000 1.202 241 D HN 0.542 nan 8.370 nan 0.000 0.426 242 I N 1.096 121.661 120.570 -0.008 0.000 2.775 242 I HA 0.196 4.366 4.170 -0.000 0.000 0.295 242 I C -1.470 174.641 176.117 -0.011 0.000 1.287 242 I CA -0.795 60.500 61.300 -0.009 0.000 1.029 242 I CB 1.656 39.662 38.000 0.011 0.000 1.282 242 I HN 0.083 nan 8.210 nan 0.000 0.426 243 N N 4.604 123.299 118.700 -0.009 0.000 2.518 243 N HA 0.693 5.433 4.740 -0.000 0.000 0.283 243 N C 0.170 175.682 175.510 0.004 0.000 1.119 243 N CA 0.803 53.852 53.050 -0.003 0.000 0.983 243 N CB 1.605 40.090 38.487 -0.003 0.000 1.139 243 N HN 1.042 nan 8.380 nan 0.000 0.465 244 G N -0.401 108.405 108.800 0.010 0.000 2.627 244 G HA2 0.347 4.307 3.960 -0.000 0.000 0.214 244 G HA3 0.347 4.307 3.960 -0.000 0.000 0.214 244 G C -0.223 174.685 174.900 0.014 0.000 1.331 244 G CA -0.156 44.953 45.100 0.015 0.000 0.891 244 G HN 1.039 nan 8.290 nan 0.000 0.539 245 G N -3.602 105.208 108.800 0.017 0.000 2.336 245 G HA2 0.639 4.599 3.960 -0.000 0.000 0.286 245 G HA3 0.639 4.599 3.960 -0.000 0.000 0.286 245 G C 0.503 175.417 174.900 0.023 0.000 1.269 245 G CA 1.283 46.399 45.100 0.028 0.000 0.873 245 G HN 2.296 nan 8.290 nan 0.000 0.494 246 V N -1.924 118.016 119.914 0.044 0.000 3.432 246 V HA 0.698 4.818 4.120 -0.000 0.000 0.298 246 V C 0.226 176.277 176.094 -0.071 0.000 1.464 246 V CA 1.210 63.528 62.300 0.031 0.000 1.046 246 V CB -0.363 31.572 31.823 0.187 0.000 0.887 246 V HN 1.676 nan 8.190 nan 0.000 0.441 247 L N -3.830 117.334 121.223 -0.099 0.000 2.568 247 L HA 0.741 5.081 4.340 -0.000 0.000 0.257 247 L C -0.891 175.894 176.870 -0.142 0.000 1.024 247 L CA -1.028 53.701 54.840 -0.185 0.000 0.854 247 L CB 1.161 43.157 42.059 -0.106 0.000 1.460 247 L HN -0.067 nan 8.230 nan 0.000 0.409 248 F N 1.253 121.197 119.950 -0.010 0.000 2.443 248 F HA 0.515 5.042 4.527 0.000 0.000 0.353 248 F C 1.384 177.179 175.800 -0.008 0.000 1.101 248 F CA 0.154 58.150 58.000 -0.006 0.000 1.226 248 F CB 1.525 40.520 39.000 -0.008 0.000 1.140 248 F HN 0.826 nan 8.300 nan 0.000 0.557 249 S N 0.000 115.839 115.700 0.231 0.000 2.498 249 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 249 S CA 0.000 58.277 58.200 0.128 0.000 1.107 249 S CB 0.000 63.263 63.200 0.105 0.000 0.593 249 S HN 0.000 nan 8.310 nan 0.000 0.517