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 3dy4_1_Z DATA FIRST_RESID -9 DATA SEQUENCE QFNPYGDNGX NTILGIAGEG FAVKAGDTRN ITDYSINSRY EPKVFDCGDN DATA SEQUENCE IVMSANGFAA DGDALVKRFK NSVKWYHFDN DKKLSINSAA RNIQHLLYGK DATA SEQUENCE RFFPYYVHTI IAGLDEKGAV YSFDPVGSYE REQCRAGGAA ASLIMPFLDN DATA SEQUENCE QVNFYLSVEE VIKLVRDSFT SATERHIQVG DGLEILIVTK XDGVRKEFYE DATA SEQUENCE LKRD 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 -9 Q HA 0.000 nan 4.340 nan 0.000 0.214 -9 Q C 0.000 176.068 176.000 0.114 0.000 1.003 -9 Q CA 0.000 55.840 55.803 0.062 0.000 1.022 -9 Q CB 0.000 28.753 28.738 0.024 0.000 1.108 -8 F N 2.983 122.917 119.950 -0.027 0.000 2.404 -8 F HA 0.417 4.944 4.527 -0.000 0.000 0.358 -8 F C -0.056 175.718 175.800 -0.043 0.000 1.120 -8 F CA -0.415 57.568 58.000 -0.029 0.000 1.144 -8 F CB 0.333 39.318 39.000 -0.026 0.000 1.133 -8 F HN 0.477 nan 8.300 nan 0.000 0.495 -7 N N 8.294 126.578 118.700 -0.693 0.000 2.439 -7 N HA 0.290 5.030 4.740 -0.000 0.000 0.249 -7 N C -1.832 173.010 175.510 -1.113 0.000 1.003 -7 N CA -1.808 50.840 53.050 -0.670 0.000 0.942 -7 N CB 1.272 39.561 38.487 -0.330 0.000 1.115 -7 N HN 0.394 nan 8.380 nan 0.000 0.505 -6 P HA -0.041 nan 4.420 nan 0.000 0.237 -6 P C -0.776 176.082 177.300 -0.738 0.000 1.178 -6 P CA 0.653 63.275 63.100 -0.796 0.000 0.766 -6 P CB 0.098 31.512 31.700 -0.476 0.000 0.876 -5 Y N -0.131 119.816 120.300 -0.589 0.000 2.487 -5 Y HA 0.656 5.206 4.550 -0.000 0.000 0.337 -5 Y C 1.213 176.615 175.900 -0.830 0.000 1.076 -5 Y CA -0.431 57.112 58.100 -0.928 0.000 1.115 -5 Y CB 2.012 40.021 38.460 -0.751 0.000 1.235 -5 Y HN -0.132 nan 8.280 nan 0.000 0.468 -4 G N 0.186 108.437 108.800 -0.916 0.000 2.708 -4 G HA2 0.438 4.398 3.960 -0.000 0.000 0.289 -4 G HA3 0.438 4.398 3.960 -0.000 0.000 0.289 -4 G C -2.240 172.756 174.900 0.160 0.000 1.416 -4 G CA -0.649 44.345 45.100 -0.177 0.000 0.829 -4 G HN 0.417 nan 8.290 nan 0.000 0.480 -3 D N -1.215 119.326 120.400 0.234 0.000 2.696 -3 D HA 0.334 4.974 4.640 -0.000 0.000 0.251 -3 D C -0.278 176.156 176.300 0.223 0.000 1.188 -3 D CA -0.656 53.505 54.000 0.267 0.000 0.876 -3 D CB 1.516 42.425 40.800 0.182 0.000 1.334 -3 D HN 0.191 nan 8.370 nan 0.000 0.540 -2 N N 1.953 120.789 118.700 0.226 0.000 2.238 -2 N HA 0.425 5.165 4.740 -0.000 0.000 0.222 -2 N C 0.638 176.208 175.510 0.099 0.000 1.133 -2 N CA 0.091 53.231 53.050 0.149 0.000 0.854 -2 N CB 1.118 39.685 38.487 0.133 0.000 1.041 -2 N HN 0.649 nan 8.380 nan 0.000 0.510 2 T N 0.545 115.104 114.554 0.007 0.000 0.948 2 T HA 0.023 4.373 4.350 -0.000 0.000 0.756 2 T C -0.869 173.896 174.700 0.109 0.000 1.014 2 T CA -0.171 61.909 62.100 -0.033 0.000 3.907 2 T CB -0.401 68.370 68.868 -0.162 0.000 2.260 2 T HN 0.417 nan 8.240 nan 0.000 0.403 3 I N 0.182 120.775 120.570 0.039 0.000 2.892 3 I HA 0.977 5.147 4.170 -0.000 0.000 0.306 3 I C -1.362 174.821 176.117 0.111 0.000 1.078 3 I CA -1.482 59.891 61.300 0.122 0.000 1.032 3 I CB 2.068 40.073 38.000 0.009 0.000 1.229 3 I HN 0.590 nan 8.210 nan 0.000 0.435 4 L N 3.006 124.346 121.223 0.195 0.000 2.455 4 L HA 0.893 5.233 4.340 -0.000 0.000 0.264 4 L C -0.659 176.275 176.870 0.107 0.000 0.968 4 L CA -0.003 54.930 54.840 0.155 0.000 0.827 4 L CB 2.012 44.254 42.059 0.304 0.000 1.317 4 L HN 0.885 nan 8.230 nan 0.000 0.407 5 G N 5.600 114.439 108.800 0.067 0.000 2.626 5 G HA2 0.689 4.649 3.960 -0.000 0.000 0.304 5 G HA3 0.689 4.649 3.960 -0.000 0.000 0.304 5 G C -1.350 173.574 174.900 0.039 0.000 1.385 5 G CA -0.318 44.816 45.100 0.056 0.000 0.957 5 G HN 0.560 nan 8.290 nan 0.000 0.504 6 I N 1.381 121.977 120.570 0.043 0.000 2.545 6 I HA 0.596 4.766 4.170 -0.000 0.000 0.292 6 I C 0.092 176.184 176.117 -0.041 0.000 1.040 6 I CA -1.079 60.234 61.300 0.021 0.000 1.068 6 I CB 2.490 40.529 38.000 0.065 0.000 1.251 6 I HN 0.557 nan 8.210 nan 0.000 0.424 7 A N 4.255 127.008 122.820 -0.113 0.000 2.303 7 A HA 0.811 5.131 4.320 -0.000 0.000 0.320 7 A C 0.081 177.349 177.584 -0.527 0.000 1.192 7 A CA -0.397 51.469 52.037 -0.284 0.000 0.821 7 A CB 1.005 19.868 19.000 -0.227 0.000 1.188 7 A HN 0.836 nan 8.150 nan 0.000 0.492 8 G N 0.421 108.553 108.800 -1.112 0.000 2.535 8 G HA2 0.478 4.438 3.960 -0.000 0.000 0.303 8 G HA3 0.478 4.438 3.960 -0.000 0.000 0.303 8 G C -0.154 174.175 174.900 -0.951 0.000 1.237 8 G CA -0.546 43.660 45.100 -1.491 0.000 0.986 8 G HN 0.831 nan 8.290 nan 0.000 0.494 9 E N -0.011 119.801 120.200 -0.646 0.000 2.376 9 E HA 0.357 4.707 4.350 -0.000 0.000 0.266 9 E C 1.218 177.703 176.600 -0.191 0.000 1.009 9 E CA 0.330 56.504 56.400 -0.377 0.000 0.902 9 E CB -0.012 29.571 29.700 -0.195 0.000 0.972 9 E HN 0.854 nan 8.360 nan 0.000 0.439 10 G N 3.406 112.214 108.800 0.013 0.000 3.205 10 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.909 10 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.909 10 G C -0.041 174.856 174.900 -0.006 0.000 1.406 10 G CA 0.367 45.475 45.100 0.013 0.000 1.077 10 G HN 0.618 nan 8.290 nan 0.000 0.529 11 F N -0.358 119.573 119.950 -0.033 0.000 2.364 11 F HA 0.864 5.390 4.527 -0.000 0.000 0.316 11 F C 0.354 176.148 175.800 -0.009 0.000 1.133 11 F CA -0.640 57.355 58.000 -0.008 0.000 1.051 11 F CB 1.145 40.149 39.000 0.006 0.000 1.342 11 F HN 1.197 nan 8.300 nan 0.000 0.507 12 A N 0.041 122.928 122.820 0.113 0.000 2.605 12 A HA 0.599 4.919 4.320 -0.000 0.000 0.294 12 A C -0.348 177.350 177.584 0.190 0.000 1.062 12 A CA -0.071 51.965 52.037 -0.002 0.000 0.682 12 A CB 1.088 20.072 19.000 -0.028 0.000 1.278 12 A HN 1.744 nan 8.150 nan 0.000 0.410 13 V N -0.719 119.284 119.914 0.148 0.000 3.177 13 V HA 0.289 4.409 4.120 -0.000 0.000 0.219 13 V C 1.730 177.882 176.094 0.097 0.000 1.344 13 V CA 1.349 63.740 62.300 0.151 0.000 1.324 13 V CB -1.094 30.844 31.823 0.192 0.000 1.165 13 V HN 1.049 nan 8.190 nan 0.000 0.510 14 K N 1.790 122.236 120.400 0.076 0.000 2.908 14 K HA -0.283 4.037 4.320 -0.000 0.000 0.198 14 K C 0.624 177.311 176.600 0.145 0.000 0.946 14 K CA 2.217 58.559 56.287 0.092 0.000 0.809 14 K CB -0.524 31.981 32.500 0.008 0.000 1.398 14 K HN 1.867 nan 8.250 nan 0.000 0.533 15 A N -3.170 119.665 122.820 0.025 0.000 2.440 15 A HA 0.405 4.725 4.320 -0.000 0.000 0.680 15 A C -0.254 177.300 177.584 -0.050 0.000 0.170 15 A CA -0.316 51.682 52.037 -0.066 0.000 0.084 15 A CB -0.940 17.960 19.000 -0.165 0.000 3.930 15 A HN 0.691 nan 8.150 nan 0.000 0.544 16 G N 0.708 109.404 108.800 -0.173 0.000 2.733 16 G HA2 0.689 4.649 3.960 -0.000 0.000 0.297 16 G HA3 0.689 4.649 3.960 -0.000 0.000 0.297 16 G C -1.038 173.806 174.900 -0.093 0.000 1.452 16 G CA 0.338 45.416 45.100 -0.037 0.000 0.940 16 G HN 1.734 nan 8.290 nan 0.000 0.547 17 D N -0.087 120.376 120.400 0.105 0.000 2.362 17 D HA 0.295 4.935 4.640 -0.000 0.000 0.238 17 D C 1.210 177.546 176.300 0.060 0.000 1.212 17 D CA 0.242 54.303 54.000 0.101 0.000 0.902 17 D CB 0.903 41.840 40.800 0.228 0.000 1.180 17 D HN 0.490 nan 8.370 nan 0.000 0.445 18 T N -2.963 111.651 114.554 0.099 0.000 3.243 18 T HA 0.144 4.494 4.350 -0.000 0.000 0.264 18 T C 0.574 175.296 174.700 0.037 0.000 1.000 18 T CA -0.783 61.337 62.100 0.034 0.000 0.901 18 T CB -0.208 68.742 68.868 0.138 0.000 1.083 18 T HN 0.492 nan 8.240 nan 0.000 0.559 19 R N 1.610 122.148 120.500 0.063 0.000 2.407 19 R HA 0.432 4.772 4.340 -0.000 0.000 0.303 19 R C -0.999 175.326 176.300 0.041 0.000 0.981 19 R CA -0.616 55.523 56.100 0.065 0.000 0.905 19 R CB 0.626 30.978 30.300 0.086 0.000 1.099 19 R HN 0.202 nan 8.270 nan 0.000 0.459 20 N N 4.865 123.588 118.700 0.039 0.000 2.354 20 N HA 0.325 5.065 4.740 -0.000 0.000 0.287 20 N C -1.087 174.455 175.510 0.055 0.000 1.016 20 N CA -0.513 52.560 53.050 0.039 0.000 0.871 20 N CB 1.339 39.840 38.487 0.024 0.000 1.299 20 N HN 0.620 nan 8.380 nan 0.000 0.482 21 I N -0.620 119.987 120.570 0.062 0.000 3.239 21 I HA 0.688 4.858 4.170 -0.000 0.000 0.314 21 I C -0.730 175.432 176.117 0.076 0.000 1.126 21 I CA -0.480 60.859 61.300 0.064 0.000 0.973 21 I CB 2.250 40.280 38.000 0.049 0.000 1.252 21 I HN 0.258 nan 8.210 nan 0.000 0.463 22 T N 2.319 116.915 114.554 0.071 0.000 3.348 22 T HA 0.373 4.723 4.350 -0.000 0.000 0.328 22 T C -0.828 173.913 174.700 0.067 0.000 0.913 22 T CA -0.191 61.957 62.100 0.081 0.000 1.043 22 T CB 0.258 69.183 68.868 0.096 0.000 1.021 22 T HN 0.924 nan 8.240 nan 0.000 0.461 23 D N 1.386 121.806 120.400 0.033 0.000 3.955 23 D HA -0.218 4.422 4.640 -0.000 0.000 0.142 23 D C 0.275 176.514 176.300 -0.103 0.000 0.877 23 D CA 1.584 55.588 54.000 0.006 0.000 1.100 23 D CB -0.728 40.154 40.800 0.137 0.000 0.533 23 D HN 0.661 nan 8.370 nan 0.000 0.546 24 Y N 0.675 121.004 120.300 0.048 0.000 2.524 24 Y HA 0.424 4.974 4.550 -0.000 0.000 0.266 24 Y C 0.778 176.705 175.900 0.045 0.000 1.180 24 Y CA 0.146 58.272 58.100 0.042 0.000 1.244 24 Y CB 0.866 39.345 38.460 0.031 0.000 1.125 24 Y HN -0.088 nan 8.280 nan 0.000 0.524 25 S N 0.385 116.174 115.700 0.149 0.000 2.549 25 S HA 0.553 5.023 4.470 -0.000 0.000 0.297 25 S C -0.377 174.274 174.600 0.086 0.000 1.115 25 S CA -0.591 57.677 58.200 0.114 0.000 1.059 25 S CB 0.935 64.197 63.200 0.102 0.000 1.046 25 S HN 0.070 nan 8.310 nan 0.000 0.506 26 I N 3.569 124.187 120.570 0.080 0.000 2.315 26 I HA 0.247 4.417 4.170 -0.000 0.000 0.291 26 I C 0.636 176.793 176.117 0.068 0.000 1.006 26 I CA -0.470 60.873 61.300 0.072 0.000 1.265 26 I CB 1.164 39.208 38.000 0.073 0.000 1.387 26 I HN 0.627 nan 8.210 nan 0.000 0.475 27 N N 3.113 121.851 118.700 0.064 0.000 2.368 27 N HA -0.010 4.730 4.740 -0.000 0.000 0.176 27 N C 0.333 175.876 175.510 0.055 0.000 1.021 27 N CA 0.529 53.614 53.050 0.059 0.000 0.888 27 N CB 0.467 38.988 38.487 0.058 0.000 0.995 27 N HN 0.546 nan 8.380 nan 0.000 0.437 28 S N -0.965 114.768 115.700 0.056 0.000 2.542 28 S HA 0.359 4.829 4.470 -0.000 0.000 0.276 28 S C -0.147 174.498 174.600 0.075 0.000 1.148 28 S CA -0.683 57.553 58.200 0.060 0.000 0.886 28 S CB 1.274 64.498 63.200 0.039 0.000 1.109 28 S HN 0.022 nan 8.310 nan 0.000 0.458 29 R N 1.425 121.988 120.500 0.106 0.000 2.280 29 R HA 0.164 4.504 4.340 -0.000 0.000 0.195 29 R C -0.684 175.746 176.300 0.217 0.000 0.935 29 R CA 0.425 56.610 56.100 0.142 0.000 1.033 29 R CB 0.266 30.649 30.300 0.139 0.000 0.964 29 R HN 0.570 nan 8.270 nan 0.000 0.489 30 Y N 0.774 121.095 120.300 0.036 0.000 2.359 30 Y HA 0.255 4.805 4.550 -0.000 0.000 0.336 30 Y C -1.526 174.367 175.900 -0.012 0.000 1.098 30 Y CA -1.334 56.769 58.100 0.004 0.000 1.272 30 Y CB 1.087 39.516 38.460 -0.053 0.000 1.112 30 Y HN -0.185 nan 8.280 nan 0.000 0.481 31 E N 7.303 127.210 120.200 -0.488 0.000 2.580 31 E HA 0.472 4.822 4.350 -0.000 0.000 0.248 31 E C -2.913 173.410 176.600 -0.461 0.000 1.018 31 E CA -2.425 53.746 56.400 -0.382 0.000 0.775 31 E CB 1.061 30.677 29.700 -0.140 0.000 1.378 31 E HN 0.292 nan 8.360 nan 0.000 0.401 32 P HA -0.065 nan 4.420 nan 0.000 0.263 32 P C -0.220 176.788 177.300 -0.486 0.000 1.162 32 P CA 0.440 63.206 63.100 -0.555 0.000 0.758 32 P CB 0.738 32.163 31.700 -0.458 0.000 0.773 33 K N 1.532 121.619 120.400 -0.521 0.000 2.511 33 K HA 0.166 4.486 4.320 -0.000 0.000 0.209 33 K C -0.353 175.915 176.600 -0.554 0.000 1.301 33 K CA 0.156 56.197 56.287 -0.410 0.000 0.967 33 K CB 0.809 33.206 32.500 -0.173 0.000 1.109 33 K HN 0.165 nan 8.250 nan 0.000 0.561 34 V N 2.692 122.240 119.914 -0.610 0.000 2.394 34 V HA 0.425 4.545 4.120 -0.000 0.000 0.282 34 V C -0.869 174.871 176.094 -0.592 0.000 1.031 34 V CA -0.577 61.484 62.300 -0.398 0.000 0.881 34 V CB 0.941 32.654 31.823 -0.183 0.000 0.982 34 V HN 0.027 nan 8.190 nan 0.000 0.451 35 F N 1.734 121.684 119.950 0.001 0.000 2.546 35 F HA 0.474 5.001 4.527 -0.000 0.000 0.320 35 F C 0.078 175.896 175.800 0.029 0.000 1.076 35 F CA -1.001 57.005 58.000 0.009 0.000 0.928 35 F CB 1.536 40.538 39.000 0.003 0.000 1.189 35 F HN 0.397 nan 8.300 nan 0.000 0.465 36 D N 1.003 121.539 120.400 0.226 0.000 2.347 36 D HA 0.217 4.857 4.640 -0.000 0.000 0.235 36 D C -0.048 176.337 176.300 0.142 0.000 1.149 36 D CA -0.187 53.900 54.000 0.146 0.000 0.850 36 D CB 1.000 41.860 40.800 0.101 0.000 1.061 36 D HN 0.563 nan 8.370 nan 0.000 0.487 37 C N 3.482 122.867 119.300 0.141 0.000 2.754 37 C HA 0.651 5.111 4.460 -0.000 0.000 0.276 37 C C 1.139 176.151 174.990 0.036 0.000 1.264 37 C CA 0.246 59.324 59.018 0.100 0.000 1.700 37 C CB -1.340 26.531 27.740 0.218 0.000 1.885 37 C HN 0.882 nan 8.230 nan 0.000 0.607 38 G N 0.938 109.771 108.800 0.056 0.000 2.710 38 G HA2 0.014 3.974 3.960 -0.000 0.000 0.668 38 G HA3 0.014 3.974 3.960 -0.000 0.000 0.668 38 G C -0.436 174.504 174.900 0.066 0.000 1.320 38 G CA -0.181 44.948 45.100 0.049 0.000 0.860 38 G HN 0.188 nan 8.290 nan 0.000 0.538 39 D N -0.108 120.338 120.400 0.077 0.000 2.782 39 D HA -0.207 4.433 4.640 -0.000 0.000 0.231 39 D C 0.859 177.199 176.300 0.068 0.000 1.163 39 D CA 1.935 55.983 54.000 0.081 0.000 0.680 39 D CB -1.361 39.498 40.800 0.098 0.000 1.062 39 D HN 1.186 nan 8.370 nan 0.000 0.425 40 N N -1.158 117.581 118.700 0.065 0.000 2.738 40 N HA -0.228 4.512 4.740 -0.000 0.000 0.249 40 N C -0.737 174.822 175.510 0.082 0.000 1.047 40 N CA 0.585 53.676 53.050 0.068 0.000 0.707 40 N CB -0.718 37.806 38.487 0.061 0.000 0.937 40 N HN 0.445 nan 8.380 nan 0.000 0.545 41 I N 0.770 121.398 120.570 0.097 0.000 2.466 41 I HA 0.394 4.564 4.170 -0.000 0.000 0.289 41 I C 0.232 176.426 176.117 0.129 0.000 1.026 41 I CA -1.079 60.293 61.300 0.120 0.000 1.078 41 I CB 1.869 39.970 38.000 0.167 0.000 1.249 41 I HN -0.192 nan 8.210 nan 0.000 0.429 42 V N 3.980 123.960 119.914 0.111 0.000 2.581 42 V HA 0.728 4.848 4.120 -0.000 0.000 0.303 42 V C -0.414 175.735 176.094 0.093 0.000 1.041 42 V CA -0.621 61.744 62.300 0.108 0.000 0.907 42 V CB 1.875 33.749 31.823 0.085 0.000 0.994 42 V HN 0.883 nan 8.190 nan 0.000 0.442 43 M N 3.282 122.947 119.600 0.108 0.000 2.593 43 M HA 0.798 5.278 4.480 -0.000 0.000 0.290 43 M C -1.165 175.196 176.300 0.101 0.000 1.244 43 M CA -0.285 55.051 55.300 0.059 0.000 0.857 43 M CB 2.436 35.027 32.600 -0.015 0.000 1.738 43 M HN 0.931 nan 8.290 nan 0.000 0.461 44 S N 1.920 117.652 115.700 0.053 0.000 2.626 44 S HA 0.761 5.231 4.470 -0.000 0.000 0.275 44 S C -1.647 172.972 174.600 0.032 0.000 1.175 44 S CA -0.414 57.825 58.200 0.065 0.000 0.982 44 S CB 1.494 64.704 63.200 0.016 0.000 1.093 44 S HN 0.882 nan 8.310 nan 0.000 0.472 45 A N 4.864 127.708 122.820 0.039 0.000 2.394 45 A HA 0.515 4.835 4.320 -0.000 0.000 0.333 45 A C 0.021 177.627 177.584 0.037 0.000 1.397 45 A CA -0.666 51.379 52.037 0.013 0.000 0.884 45 A CB 0.077 19.051 19.000 -0.044 0.000 1.147 45 A HN 0.768 nan 8.150 nan 0.000 0.505 46 N N 1.694 120.414 118.700 0.034 0.000 2.508 46 N HA 0.591 5.331 4.740 -0.000 0.000 0.285 46 N C 0.750 176.286 175.510 0.043 0.000 1.144 46 N CA 1.243 54.308 53.050 0.026 0.000 0.978 46 N CB 1.557 40.033 38.487 -0.018 0.000 1.180 46 N HN 0.862 nan 8.380 nan 0.000 0.484 47 G N 2.135 110.973 108.800 0.064 0.000 2.039 47 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.207 47 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.207 47 G C -1.063 173.989 174.900 0.253 0.000 1.133 47 G CA -0.513 44.647 45.100 0.101 0.000 1.296 47 G HN 0.504 nan 8.290 nan 0.000 0.459 48 F N 3.963 124.021 119.950 0.179 0.000 2.368 48 F HA 0.718 5.245 4.527 -0.000 0.000 0.362 48 F C 1.503 177.406 175.800 0.172 0.000 1.137 48 F CA -0.237 57.908 58.000 0.242 0.000 1.161 48 F CB 0.830 40.080 39.000 0.418 0.000 1.265 48 F HN 0.840 nan 8.300 nan 0.000 0.530 49 A N 5.458 128.201 122.820 -0.128 0.000 1.927 49 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 49 A C 2.372 179.727 177.584 -0.381 0.000 1.185 49 A CA 2.220 54.138 52.037 -0.199 0.000 0.639 49 A CB -1.243 17.703 19.000 -0.091 0.000 0.820 49 A HN 0.943 nan 8.150 nan 0.000 0.451 50 A N -0.382 121.952 122.820 -0.810 0.000 1.883 50 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 50 A C 1.843 179.203 177.584 -0.372 0.000 1.186 50 A CA 2.065 53.745 52.037 -0.595 0.000 0.624 50 A CB -0.624 17.962 19.000 -0.691 0.000 0.822 50 A HN 0.476 nan 8.150 nan 0.000 0.444 51 D N -0.567 119.588 120.400 -0.409 0.000 2.097 51 D HA -0.033 4.607 4.640 -0.000 0.000 0.197 51 D C 2.146 178.454 176.300 0.014 0.000 0.984 51 D CA 1.427 55.485 54.000 0.096 0.000 0.826 51 D CB -0.757 40.322 40.800 0.465 0.000 0.973 51 D HN 0.401 nan 8.370 nan 0.000 0.460 52 G N 0.662 109.437 108.800 -0.041 0.000 2.442 52 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.219 52 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.219 52 G C 1.287 176.129 174.900 -0.096 0.000 1.141 52 G CA 0.951 46.020 45.100 -0.051 0.000 0.763 52 G HN 0.155 nan 8.290 nan 0.000 0.554 53 D N 0.796 121.132 120.400 -0.108 0.000 2.123 53 D HA 0.059 4.699 4.640 -0.000 0.000 0.200 53 D C 2.822 179.025 176.300 -0.162 0.000 0.976 53 D CA 1.112 55.030 54.000 -0.136 0.000 0.831 53 D CB -0.513 40.217 40.800 -0.117 0.000 0.974 53 D HN 0.282 nan 8.370 nan 0.000 0.469 54 A N 0.698 123.440 122.820 -0.129 0.000 1.865 54 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 54 A C 2.143 179.591 177.584 -0.227 0.000 1.191 54 A CA 1.248 53.221 52.037 -0.106 0.000 0.623 54 A CB -0.913 18.111 19.000 0.040 0.000 0.826 54 A HN 0.239 nan 8.150 nan 0.000 0.444 55 L N -0.082 120.891 121.223 -0.417 0.000 1.970 55 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 55 L C 2.516 179.229 176.870 -0.262 0.000 1.071 55 L CA 2.183 56.703 54.840 -0.534 0.000 0.751 55 L CB -0.643 41.031 42.059 -0.642 0.000 0.889 55 L HN 0.192 nan 8.230 nan 0.000 0.432 56 V N -0.146 119.642 119.914 -0.210 0.000 2.282 56 V HA -0.395 3.725 4.120 -0.000 0.000 0.249 56 V C 2.631 178.649 176.094 -0.126 0.000 1.057 56 V CA 2.331 64.547 62.300 -0.139 0.000 1.032 56 V CB -0.810 30.873 31.823 -0.232 0.000 0.645 56 V HN 0.525 nan 8.190 nan 0.000 0.447 57 K N -0.154 120.136 120.400 -0.184 0.000 2.032 57 K HA -0.240 4.080 4.320 -0.000 0.000 0.209 57 K C 2.412 178.958 176.600 -0.090 0.000 1.048 57 K CA 1.865 58.061 56.287 -0.151 0.000 0.927 57 K CB -0.177 32.239 32.500 -0.140 0.000 0.712 57 K HN 0.255 nan 8.250 nan 0.000 0.441 58 R N -0.670 119.783 120.500 -0.079 0.000 2.096 58 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 58 R C 2.144 178.439 176.300 -0.007 0.000 1.127 58 R CA 1.606 57.683 56.100 -0.040 0.000 0.968 58 R CB -0.299 29.968 30.300 -0.055 0.000 0.861 58 R HN 0.251 nan 8.270 nan 0.000 0.440 59 F N 1.259 121.115 119.950 -0.157 0.000 2.128 59 F HA -0.075 4.452 4.527 -0.000 0.000 0.295 59 F C 1.724 177.452 175.800 -0.120 0.000 1.100 59 F CA 1.471 59.381 58.000 -0.150 0.000 1.260 59 F CB -0.114 38.770 39.000 -0.193 0.000 1.009 59 F HN -0.174 nan 8.300 nan 0.000 0.476 60 K N 0.193 120.441 120.400 -0.253 0.000 2.113 60 K HA -0.255 4.065 4.320 -0.000 0.000 0.208 60 K C 2.107 178.528 176.600 -0.297 0.000 1.047 60 K CA 1.433 57.520 56.287 -0.334 0.000 0.928 60 K CB -0.496 31.902 32.500 -0.169 0.000 0.716 60 K HN 0.356 nan 8.250 nan 0.000 0.446 61 N N 0.360 118.959 118.700 -0.167 0.000 2.270 61 N HA -0.126 4.614 4.740 -0.000 0.000 0.181 61 N C 1.756 177.268 175.510 0.003 0.000 1.016 61 N CA 0.942 53.967 53.050 -0.041 0.000 0.870 61 N CB 0.097 38.618 38.487 0.057 0.000 0.979 61 N HN 0.005 nan 8.380 nan 0.000 0.431 62 S N -0.133 115.491 115.700 -0.128 0.000 2.383 62 S HA -0.035 4.435 4.470 -0.000 0.000 0.227 62 S C 2.048 176.516 174.600 -0.219 0.000 1.026 62 S CA 0.877 59.013 58.200 -0.108 0.000 0.981 62 S CB -0.173 62.936 63.200 -0.151 0.000 0.818 62 S HN 0.176 nan 8.310 nan 0.000 0.472 63 V N 2.110 121.722 119.914 -0.504 0.000 2.295 63 V HA -0.164 3.955 4.120 -0.000 0.000 0.246 63 V C 2.506 178.276 176.094 -0.540 0.000 1.049 63 V CA 2.168 64.123 62.300 -0.575 0.000 1.024 63 V CB -0.690 30.750 31.823 -0.639 0.000 0.648 63 V HN 0.519 nan 8.190 nan 0.000 0.447 64 K N -1.035 119.119 120.400 -0.410 0.000 2.044 64 K HA -0.264 4.056 4.320 -0.000 0.000 0.210 64 K C 1.963 178.175 176.600 -0.647 0.000 1.049 64 K CA 2.422 58.402 56.287 -0.511 0.000 0.927 64 K CB -0.314 31.900 32.500 -0.478 0.000 0.713 64 K HN 0.536 nan 8.250 nan 0.000 0.443 65 W N -0.317 120.830 121.300 -0.255 0.000 2.467 65 W HA -0.096 4.564 4.660 -0.000 0.000 0.275 65 W C 2.012 178.513 176.519 -0.029 0.000 1.239 65 W CA 0.609 57.923 57.345 -0.052 0.000 1.266 65 W CB -0.339 29.145 29.460 0.041 0.000 1.112 65 W HN 0.218 nan 8.180 nan 0.000 0.576 66 Y N 0.187 120.440 120.300 -0.080 0.000 2.224 66 Y HA -0.306 4.244 4.550 -0.000 0.000 0.289 66 Y C 2.567 178.420 175.900 -0.078 0.000 1.146 66 Y CA 2.098 60.134 58.100 -0.108 0.000 1.182 66 Y CB -0.610 37.699 38.460 -0.252 0.000 0.983 66 Y HN -0.041 nan 8.280 nan 0.000 0.524 67 H N -1.350 117.702 119.070 -0.030 0.000 2.333 67 H HA -0.122 4.434 4.556 -0.000 0.000 0.302 67 H C 2.142 177.435 175.328 -0.058 0.000 1.075 67 H CA 1.592 57.572 56.048 -0.114 0.000 1.348 67 H CB -0.923 28.706 29.762 -0.221 0.000 1.393 67 H HN 0.303 nan 8.280 nan 0.000 0.509 68 F N 1.877 121.826 119.950 -0.002 0.000 2.043 68 F HA -0.171 4.356 4.527 -0.000 0.000 0.297 68 F C 1.802 177.596 175.800 -0.009 0.000 1.121 68 F CA 1.107 59.071 58.000 -0.060 0.000 1.199 68 F CB -0.817 38.074 39.000 -0.181 0.000 0.968 68 F HN 0.117 nan 8.300 nan 0.000 0.478 69 D N 0.091 120.633 120.400 0.236 0.000 2.370 69 D HA -0.105 4.535 4.640 -0.000 0.000 0.256 69 D C 0.093 176.369 176.300 -0.041 0.000 1.197 69 D CA 0.511 54.570 54.000 0.099 0.000 0.922 69 D CB -1.149 39.707 40.800 0.094 0.000 0.911 69 D HN 0.421 nan 8.370 nan 0.000 0.517 70 N N 1.013 119.702 118.700 -0.019 0.000 2.735 70 N HA -0.008 4.732 4.740 -0.000 0.000 0.312 70 N C -0.585 174.930 175.510 0.008 0.000 1.843 70 N CA -0.270 52.783 53.050 0.006 0.000 0.945 70 N CB 0.534 39.017 38.487 -0.006 0.000 1.299 70 N HN -0.110 nan 8.380 nan 0.000 0.489 71 D N 0.646 121.067 120.400 0.034 0.000 2.955 71 D HA -0.228 4.412 4.640 -0.000 0.000 0.226 71 D C 0.137 176.465 176.300 0.047 0.000 1.178 71 D CA 1.177 55.149 54.000 -0.047 0.000 0.808 71 D CB -0.240 40.462 40.800 -0.164 0.000 1.099 71 D HN 0.561 nan 8.370 nan 0.000 0.421 72 K N 1.480 121.962 120.400 0.137 0.000 2.448 72 K HA 0.020 4.340 4.320 -0.000 0.000 0.278 72 K C 0.371 177.193 176.600 0.370 0.000 1.009 72 K CA -0.066 56.324 56.287 0.172 0.000 0.995 72 K CB 0.685 33.244 32.500 0.098 0.000 0.917 72 K HN -0.043 nan 8.250 nan 0.000 0.481 73 K N 4.167 124.718 120.400 0.252 0.000 2.412 73 K HA -0.008 4.312 4.320 -0.000 0.000 0.281 73 K C -0.473 176.258 176.600 0.218 0.000 1.027 73 K CA -0.421 56.007 56.287 0.236 0.000 0.989 73 K CB 0.387 32.962 32.500 0.124 0.000 0.935 73 K HN 0.416 nan 8.250 nan 0.000 0.475 74 L N 4.999 126.262 121.223 0.067 0.000 2.315 74 L HA 0.137 4.477 4.340 -0.000 0.000 0.283 74 L C -0.422 176.387 176.870 -0.102 0.000 1.089 74 L CA 0.394 55.083 54.840 -0.252 0.000 0.833 74 L CB 0.676 42.440 42.059 -0.491 0.000 1.170 74 L HN 0.711 nan 8.230 nan 0.000 0.442 75 S N 3.956 119.610 115.700 -0.077 0.000 2.576 75 S HA 0.085 4.555 4.470 -0.000 0.000 0.276 75 S C 1.346 175.919 174.600 -0.045 0.000 1.339 75 S CA -0.474 57.714 58.200 -0.021 0.000 1.039 75 S CB 0.641 63.846 63.200 0.009 0.000 0.902 75 S HN 0.701 nan 8.310 nan 0.000 0.516 76 I N 2.525 123.091 120.570 -0.007 0.000 2.194 76 I HA -0.291 3.879 4.170 -0.000 0.000 0.246 76 I C 2.290 178.287 176.117 -0.201 0.000 1.093 76 I CA 2.066 63.346 61.300 -0.034 0.000 1.355 76 I CB -0.843 37.207 38.000 0.084 0.000 1.046 76 I HN 0.939 nan 8.210 nan 0.000 0.413 77 N N -0.307 118.320 118.700 -0.122 0.000 2.120 77 N HA -0.179 4.561 4.740 -0.000 0.000 0.188 77 N C 1.764 177.166 175.510 -0.180 0.000 1.024 77 N CA 1.968 54.911 53.050 -0.178 0.000 0.852 77 N CB -0.917 37.595 38.487 0.042 0.000 1.003 77 N HN 0.354 nan 8.380 nan 0.000 0.424 78 S N 1.020 116.653 115.700 -0.111 0.000 2.368 78 S HA 0.077 4.547 4.470 -0.000 0.000 0.224 78 S C 2.253 176.773 174.600 -0.133 0.000 1.029 78 S CA 1.028 59.166 58.200 -0.103 0.000 0.988 78 S CB -0.456 62.673 63.200 -0.119 0.000 0.838 78 S HN 0.667 nan 8.310 nan 0.000 0.462 79 A N 1.777 124.516 122.820 -0.134 0.000 1.883 79 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 79 A C 2.373 179.849 177.584 -0.180 0.000 1.186 79 A CA 1.895 53.916 52.037 -0.027 0.000 0.624 79 A CB -1.233 17.810 19.000 0.071 0.000 0.822 79 A HN 0.525 nan 8.150 nan 0.000 0.444 80 A N -0.183 122.432 122.820 -0.342 0.000 1.883 80 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 80 A C 2.198 179.476 177.584 -0.510 0.000 1.186 80 A CA 2.404 54.173 52.037 -0.446 0.000 0.624 80 A CB -0.469 17.909 19.000 -1.037 0.000 0.822 80 A HN 0.505 nan 8.150 nan 0.000 0.444 81 R N 0.551 120.845 120.500 -0.343 0.000 2.092 81 R HA -0.078 4.262 4.340 -0.000 0.000 0.231 81 R C 1.947 178.280 176.300 0.055 0.000 1.119 81 R CA 1.964 58.008 56.100 -0.094 0.000 0.970 81 R CB -0.941 29.407 30.300 0.081 0.000 0.864 81 R HN 0.731 nan 8.270 nan 0.000 0.440 82 N N -0.057 118.644 118.700 0.002 0.000 2.142 82 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 82 N C 1.664 177.204 175.510 0.050 0.000 1.023 82 N CA 1.589 54.677 53.050 0.064 0.000 0.852 82 N CB -0.011 38.516 38.487 0.066 0.000 0.998 82 N HN 0.253 nan 8.380 nan 0.000 0.424 83 I N 1.152 121.650 120.570 -0.120 0.000 2.335 83 I HA -0.280 3.890 4.170 -0.000 0.000 0.251 83 I C 2.651 178.667 176.117 -0.169 0.000 1.129 83 I CA 1.045 62.152 61.300 -0.321 0.000 1.402 83 I CB -0.542 36.916 38.000 -0.903 0.000 1.069 83 I HN 0.402 nan 8.210 nan 0.000 0.424 84 Q N 0.725 120.517 119.800 -0.014 0.000 2.096 84 Q HA -0.262 4.078 4.340 -0.000 0.000 0.204 84 Q C 2.127 178.160 176.000 0.055 0.000 0.982 84 Q CA 1.903 57.772 55.803 0.110 0.000 0.850 84 Q CB -0.060 28.779 28.738 0.168 0.000 0.901 84 Q HN 0.547 nan 8.270 nan 0.000 0.422 85 H N -0.122 119.000 119.070 0.087 0.000 2.395 85 H HA -0.026 4.530 4.556 -0.000 0.000 0.299 85 H C 1.901 177.297 175.328 0.114 0.000 1.070 85 H CA 1.415 57.531 56.048 0.113 0.000 1.356 85 H CB 0.052 29.861 29.762 0.079 0.000 1.401 85 H HN 0.200 nan 8.280 nan 0.000 0.524 86 L N -0.262 121.060 121.223 0.165 0.000 2.012 86 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 86 L C 2.066 179.041 176.870 0.175 0.000 1.073 86 L CA 1.170 56.087 54.840 0.127 0.000 0.748 86 L CB -0.393 41.680 42.059 0.025 0.000 0.891 86 L HN 0.278 nan 8.230 nan 0.000 0.431 87 L N -1.862 119.437 121.223 0.128 0.000 2.005 87 L HA -0.269 4.071 4.340 -0.000 0.000 0.207 87 L C 2.517 179.460 176.870 0.123 0.000 1.072 87 L CA 1.387 56.337 54.840 0.183 0.000 0.744 87 L CB -0.651 41.483 42.059 0.126 0.000 0.895 87 L HN 0.166 nan 8.230 nan 0.000 0.433 88 Y N 0.842 121.145 120.300 0.005 0.000 2.403 88 Y HA -0.154 4.396 4.550 -0.000 0.000 0.291 88 Y C 2.260 178.126 175.900 -0.057 0.000 1.143 88 Y CA 1.084 59.147 58.100 -0.062 0.000 1.257 88 Y CB -0.296 38.097 38.460 -0.113 0.000 0.984 88 Y HN 0.124 nan 8.280 nan 0.000 0.550 89 G N -0.458 108.390 108.800 0.080 0.000 2.470 89 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.220 89 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.220 89 G C 1.273 176.147 174.900 -0.044 0.000 1.121 89 G CA 0.492 45.629 45.100 0.061 0.000 0.766 89 G HN 0.309 nan 8.290 nan 0.000 0.553 90 K N -0.157 120.172 120.400 -0.119 0.000 2.861 90 K HA 0.202 4.522 4.320 -0.000 0.000 0.210 90 K C 1.670 178.113 176.600 -0.262 0.000 1.112 90 K CA -0.530 55.645 56.287 -0.186 0.000 1.076 90 K CB 0.683 32.971 32.500 -0.352 0.000 0.853 90 K HN 0.023 nan 8.250 nan 0.000 0.463 91 R N 0.396 120.582 120.500 -0.525 0.000 2.170 91 R HA -0.128 4.212 4.340 -0.000 0.000 0.242 91 R C 0.435 176.263 176.300 -0.786 0.000 1.145 91 R CA 1.792 57.342 56.100 -0.916 0.000 0.984 91 R CB -0.144 29.127 30.300 -1.715 0.000 0.869 91 R HN 0.103 nan 8.270 nan 0.000 0.455 92 F N -1.165 118.746 119.950 -0.065 0.000 2.684 92 F HA 0.355 4.882 4.527 -0.000 0.000 0.298 92 F C -0.263 175.623 175.800 0.143 0.000 1.120 92 F CA -0.419 57.590 58.000 0.015 0.000 1.332 92 F CB 0.538 39.537 39.000 -0.000 0.000 0.986 92 F HN -0.106 nan 8.300 nan 0.000 0.524 93 F N 1.294 121.271 119.950 0.045 0.000 3.360 93 F HA 0.268 4.795 4.527 -0.000 0.000 0.469 93 F C -3.229 172.566 175.800 -0.009 0.000 0.853 93 F CA -2.701 55.338 58.000 0.065 0.000 1.358 93 F CB -0.277 38.743 39.000 0.032 0.000 2.981 93 F HN -0.166 nan 8.300 nan 0.000 0.626 94 P HA 0.145 nan 4.420 nan 0.000 0.273 94 P C -0.889 176.475 177.300 0.107 0.000 1.250 94 P CA 0.310 63.445 63.100 0.059 0.000 0.793 94 P CB 0.559 32.327 31.700 0.114 0.000 1.011 95 Y N -0.187 120.214 120.300 0.169 0.000 2.539 95 Y HA 0.117 4.667 4.550 -0.000 0.000 0.352 95 Y C 0.692 176.776 175.900 0.308 0.000 1.004 95 Y CA -0.124 58.102 58.100 0.210 0.000 1.278 95 Y CB -0.148 38.359 38.460 0.078 0.000 1.136 95 Y HN 0.331 nan 8.280 nan 0.000 0.528 96 Y N 5.501 126.086 120.300 0.475 0.000 2.758 96 Y HA 0.313 4.863 4.550 -0.000 0.000 0.351 96 Y C -0.128 175.944 175.900 0.286 0.000 1.214 96 Y CA -0.758 57.516 58.100 0.290 0.000 1.983 96 Y CB -0.765 37.825 38.460 0.217 0.000 2.062 96 Y HN 0.311 nan 8.280 nan 0.000 0.416 97 V N 0.215 120.179 119.914 0.084 0.000 3.114 97 V HA 0.445 4.565 4.120 -0.000 0.000 0.308 97 V C -1.212 174.910 176.094 0.046 0.000 1.168 97 V CA -1.094 61.231 62.300 0.041 0.000 1.015 97 V CB 2.025 33.907 31.823 0.099 0.000 1.050 97 V HN 0.399 nan 8.190 nan 0.000 0.433 98 H N 2.183 121.223 119.070 -0.049 0.000 2.638 98 H HA 0.645 5.201 4.556 -0.000 0.000 0.303 98 H C -0.415 174.930 175.328 0.029 0.000 1.034 98 H CA 0.480 56.524 56.048 -0.006 0.000 1.225 98 H CB 0.975 30.722 29.762 -0.026 0.000 1.394 98 H HN 1.144 nan 8.280 nan 0.000 0.477 99 T N 5.374 120.154 114.554 0.376 0.000 2.875 99 T HA 0.620 4.970 4.350 -0.000 0.000 0.284 99 T C -0.091 174.853 174.700 0.406 0.000 0.995 99 T CA -0.635 61.600 62.100 0.225 0.000 1.060 99 T CB 0.232 69.057 68.868 -0.072 0.000 0.967 99 T HN 0.548 nan 8.240 nan 0.000 0.476 100 I N 5.202 125.915 120.570 0.238 0.000 2.619 100 I HA 0.533 4.703 4.170 -0.000 0.000 0.292 100 I C -0.339 175.882 176.117 0.173 0.000 1.100 100 I CA -1.280 60.182 61.300 0.269 0.000 1.043 100 I CB 2.150 40.237 38.000 0.144 0.000 1.239 100 I HN 0.722 nan 8.210 nan 0.000 0.420 101 I N 2.156 122.867 120.570 0.234 0.000 2.892 101 I HA 1.007 5.177 4.170 -0.000 0.000 0.306 101 I C -0.924 175.291 176.117 0.164 0.000 1.078 101 I CA -0.620 60.761 61.300 0.136 0.000 1.032 101 I CB 2.301 40.334 38.000 0.054 0.000 1.229 101 I HN 0.591 nan 8.210 nan 0.000 0.435 102 A N 2.533 125.426 122.820 0.122 0.000 2.515 102 A HA 1.017 5.337 4.320 -0.000 0.000 0.298 102 A C -0.378 177.270 177.584 0.108 0.000 1.059 102 A CA -0.013 52.094 52.037 0.117 0.000 0.698 102 A CB 1.597 20.648 19.000 0.086 0.000 1.289 102 A HN 1.452 nan 8.150 nan 0.000 0.404 103 G N -0.560 108.300 108.800 0.101 0.000 2.435 103 G HA2 0.532 4.492 3.960 -0.000 0.000 0.296 103 G HA3 0.532 4.492 3.960 -0.000 0.000 0.296 103 G C -1.942 172.999 174.900 0.067 0.000 1.240 103 G CA -0.583 44.570 45.100 0.088 0.000 0.872 103 G HN 0.926 nan 8.290 nan 0.000 0.480 104 L N 1.558 122.819 121.223 0.065 0.000 2.365 104 L HA 0.442 4.782 4.340 -0.000 0.000 0.273 104 L C -0.167 176.738 176.870 0.057 0.000 1.000 104 L CA -1.070 53.796 54.840 0.044 0.000 0.819 104 L CB 2.022 44.106 42.059 0.041 0.000 1.284 104 L HN 0.842 nan 8.230 nan 0.000 0.418 105 D N 0.523 120.953 120.400 0.049 0.000 2.325 105 D HA -0.027 4.613 4.640 -0.000 0.000 0.262 105 D C 0.296 176.624 176.300 0.047 0.000 1.263 105 D CA -0.304 53.734 54.000 0.064 0.000 1.020 105 D CB 0.474 41.307 40.800 0.056 0.000 1.117 105 D HN 0.459 nan 8.370 nan 0.000 0.545 106 E N -0.479 119.748 120.200 0.046 0.000 2.335 106 E HA 0.049 4.399 4.350 -0.000 0.000 0.191 106 E C -0.743 175.875 176.600 0.029 0.000 1.150 106 E CA -0.111 56.312 56.400 0.039 0.000 1.001 106 E CB -0.279 29.446 29.700 0.042 0.000 1.127 106 E HN 0.156 nan 8.360 nan 0.000 0.462 107 K N -1.910 118.474 120.400 -0.026 0.000 7.455 107 K HA -0.093 4.227 4.320 -0.000 0.000 0.613 107 K C 0.069 176.615 176.600 -0.090 0.000 2.565 107 K CA 0.666 56.910 56.287 -0.073 0.000 1.987 107 K CB -1.248 31.201 32.500 -0.085 0.000 2.328 107 K HN 0.336 nan 8.250 nan 0.000 0.309 108 G N 0.325 109.019 108.800 -0.176 0.000 2.441 108 G HA2 0.513 4.473 3.960 -0.000 0.000 0.243 108 G HA3 0.513 4.473 3.960 -0.000 0.000 0.243 108 G C -0.419 174.387 174.900 -0.157 0.000 1.281 108 G CA 0.347 45.328 45.100 -0.199 0.000 0.854 108 G HN 0.824 nan 8.290 nan 0.000 0.560 109 A N 0.838 123.606 122.820 -0.086 0.000 2.515 109 A HA 0.757 5.077 4.320 -0.000 0.000 0.298 109 A C -1.085 176.484 177.584 -0.025 0.000 1.059 109 A CA -0.512 51.484 52.037 -0.068 0.000 0.698 109 A CB 2.143 21.166 19.000 0.038 0.000 1.289 109 A HN 1.210 nan 8.150 nan 0.000 0.404 110 V N 1.561 121.406 119.914 -0.115 0.000 2.686 110 V HA 0.512 4.632 4.120 -0.000 0.000 0.306 110 V C -1.599 174.398 176.094 -0.161 0.000 1.065 110 V CA -0.419 61.859 62.300 -0.037 0.000 0.894 110 V CB 1.607 33.404 31.823 -0.043 0.000 1.004 110 V HN 0.822 nan 8.190 nan 0.000 0.424 111 Y N 2.048 122.351 120.300 0.005 0.000 2.376 111 Y HA 0.656 5.206 4.550 -0.000 0.000 0.340 111 Y C 0.398 176.262 175.900 -0.060 0.000 0.965 111 Y CA -0.478 57.575 58.100 -0.078 0.000 1.078 111 Y CB 2.450 40.840 38.460 -0.115 0.000 1.193 111 Y HN 0.680 nan 8.280 nan 0.000 0.452 112 S N 2.964 118.644 115.700 -0.034 0.000 2.500 112 S HA 0.815 5.285 4.470 -0.000 0.000 0.301 112 S C -1.283 173.250 174.600 -0.110 0.000 1.092 112 S CA -0.567 57.704 58.200 0.118 0.000 1.030 112 S CB 0.849 64.168 63.200 0.197 0.000 1.031 112 S HN 0.355 nan 8.310 nan 0.000 0.483 113 F N 1.011 121.019 119.950 0.096 0.000 2.594 113 F HA 0.620 5.147 4.527 -0.000 0.000 0.335 113 F C 0.650 176.368 175.800 -0.137 0.000 1.058 113 F CA -1.111 56.905 58.000 0.028 0.000 0.981 113 F CB 0.803 39.817 39.000 0.023 0.000 1.289 113 F HN 0.544 nan 8.300 nan 0.000 0.490 114 D N 0.244 120.732 120.400 0.147 0.000 2.388 114 D HA 0.367 5.007 4.640 -0.000 0.000 0.254 114 D C -1.882 174.453 176.300 0.057 0.000 1.111 114 D CA -2.154 51.856 54.000 0.017 0.000 0.993 114 D CB 1.633 42.469 40.800 0.061 0.000 1.118 114 D HN 0.077 nan 8.370 nan 0.000 0.502 115 P HA -0.041 nan 4.420 nan 0.000 0.225 115 P C 0.729 178.083 177.300 0.090 0.000 1.156 115 P CA 0.743 63.877 63.100 0.058 0.000 0.787 115 P CB 0.301 32.019 31.700 0.029 0.000 0.802 116 V N -5.953 114.005 119.914 0.072 0.000 3.483 116 V HA 0.618 4.738 4.120 -0.000 0.000 0.301 116 V C 1.323 177.528 176.094 0.186 0.000 1.389 116 V CA 0.489 62.822 62.300 0.055 0.000 1.101 116 V CB -0.419 31.391 31.823 -0.022 0.000 0.971 116 V HN 0.259 nan 8.190 nan 0.000 0.434 117 G N -0.054 108.874 108.800 0.213 0.000 2.253 117 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.209 117 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.209 117 G C 0.399 175.488 174.900 0.316 0.000 0.997 117 G CA 0.137 45.413 45.100 0.294 0.000 0.640 117 G HN 0.807 nan 8.290 nan 0.000 0.496 118 S N 0.847 116.666 115.700 0.199 0.000 2.552 118 S HA 0.539 5.009 4.470 -0.000 0.000 0.289 118 S C -0.068 174.613 174.600 0.135 0.000 1.304 118 S CA 0.591 58.856 58.200 0.109 0.000 1.063 118 S CB -0.016 63.200 63.200 0.026 0.000 0.848 118 S HN 1.491 nan 8.310 nan 0.000 0.499 119 Y N 1.482 121.711 120.300 -0.119 0.000 2.562 119 Y HA 0.863 5.413 4.550 -0.000 0.000 0.345 119 Y C -0.826 174.948 175.900 -0.210 0.000 1.045 119 Y CA -1.187 56.723 58.100 -0.317 0.000 1.028 119 Y CB 1.261 39.298 38.460 -0.705 0.000 1.297 119 Y HN 0.484 nan 8.280 nan 0.000 0.463 120 E N 1.576 121.692 120.200 -0.139 0.000 2.383 120 E HA 0.427 4.777 4.350 -0.000 0.000 0.275 120 E C -1.689 174.807 176.600 -0.172 0.000 0.918 120 E CA -0.956 55.343 56.400 -0.168 0.000 0.764 120 E CB 2.128 31.734 29.700 -0.157 0.000 1.252 120 E HN 0.767 nan 8.360 nan 0.000 0.449 121 R N 1.880 122.202 120.500 -0.297 0.000 2.404 121 R HA 0.481 4.821 4.340 -0.000 0.000 0.291 121 R C -0.596 175.500 176.300 -0.340 0.000 1.025 121 R CA -0.071 55.660 56.100 -0.614 0.000 0.991 121 R CB 0.723 30.591 30.300 -0.720 0.000 1.053 121 R HN 0.596 nan 8.270 nan 0.000 0.479 122 E N 1.613 121.630 120.200 -0.305 0.000 2.429 122 E HA 0.038 4.388 4.350 -0.000 0.000 0.276 122 E C -0.462 176.053 176.600 -0.142 0.000 0.953 122 E CA -0.773 55.523 56.400 -0.174 0.000 0.787 122 E CB 2.003 31.634 29.700 -0.114 0.000 1.307 122 E HN 0.511 nan 8.360 nan 0.000 0.458 123 Q N 0.201 119.946 119.800 -0.092 0.000 1.994 123 Q HA -0.014 4.326 4.340 -0.000 0.000 0.198 123 Q C 0.224 176.198 176.000 -0.043 0.000 0.976 123 Q CA 1.489 57.260 55.803 -0.052 0.000 0.828 123 Q CB 0.170 28.902 28.738 -0.010 0.000 0.894 123 Q HN 0.610 nan 8.270 nan 0.000 0.432 124 C N -1.093 118.182 119.300 -0.043 0.000 2.985 124 C HA 0.924 5.384 4.460 -0.000 0.000 0.314 124 C C -1.362 173.613 174.990 -0.025 0.000 1.215 124 C CA -1.187 57.814 59.018 -0.028 0.000 1.414 124 C CB 1.789 29.510 27.740 -0.032 0.000 1.842 124 C HN 0.492 nan 8.230 nan 0.000 0.477 125 R N 1.872 122.370 120.500 -0.005 0.000 2.563 125 R HA 0.731 5.071 4.340 -0.000 0.000 0.262 125 R C -1.158 175.142 176.300 0.000 0.000 1.128 125 R CA 0.416 56.519 56.100 0.006 0.000 0.969 125 R CB 0.999 31.315 30.300 0.028 0.000 1.251 125 R HN 1.880 nan 8.270 nan 0.000 0.442 126 A N 1.966 124.775 122.820 -0.018 0.000 2.312 126 A HA 0.885 5.205 4.320 -0.000 0.000 0.328 126 A C -0.352 177.152 177.584 -0.132 0.000 1.158 126 A CA -0.254 51.746 52.037 -0.062 0.000 0.821 126 A CB 1.459 20.416 19.000 -0.073 0.000 1.170 126 A HN 0.947 nan 8.150 nan 0.000 0.490 127 G N -0.833 107.817 108.800 -0.249 0.000 2.667 127 G HA2 0.796 4.756 3.960 -0.000 0.000 0.298 127 G HA3 0.796 4.756 3.960 -0.000 0.000 0.298 127 G C -0.061 174.678 174.900 -0.269 0.000 1.377 127 G CA 0.134 44.946 45.100 -0.479 0.000 0.964 127 G HN 2.266 nan 8.290 nan 0.000 0.493 128 G N -0.456 108.243 108.800 -0.169 0.000 2.396 128 G HA2 0.391 4.351 3.960 -0.000 0.000 0.254 128 G HA3 0.391 4.351 3.960 -0.000 0.000 0.254 128 G C 1.149 175.973 174.900 -0.126 0.000 1.248 128 G CA 0.693 45.723 45.100 -0.116 0.000 1.033 128 G HN 1.916 nan 8.290 nan 0.000 0.502 129 A N -0.283 122.429 122.820 -0.180 0.000 1.842 129 A HA 0.327 4.647 4.320 -0.000 0.000 0.217 129 A C 2.697 180.034 177.584 -0.411 0.000 1.206 129 A CA 3.778 55.630 52.037 -0.309 0.000 0.630 129 A CB -1.106 17.593 19.000 -0.501 0.000 0.839 129 A HN 2.491 nan 8.150 nan 0.000 0.447 130 A N -0.671 121.844 122.820 -0.508 0.000 2.268 130 A HA 0.518 4.838 4.320 -0.000 0.000 0.221 130 A C 1.881 179.340 177.584 -0.209 0.000 1.287 130 A CA 1.087 52.916 52.037 -0.346 0.000 0.902 130 A CB -0.986 17.800 19.000 -0.356 0.000 0.877 130 A HN 0.989 nan 8.150 nan 0.000 0.487 131 A N 0.697 123.420 122.820 -0.161 0.000 1.883 131 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 131 A C 2.462 180.008 177.584 -0.062 0.000 1.186 131 A CA 2.150 54.124 52.037 -0.105 0.000 0.624 131 A CB -0.989 17.974 19.000 -0.060 0.000 0.822 131 A HN 1.034 nan 8.150 nan 0.000 0.444 132 S N -0.723 114.954 115.700 -0.037 0.000 2.469 132 S HA -0.057 4.413 4.470 -0.000 0.000 0.238 132 S C 1.469 176.060 174.600 -0.015 0.000 0.998 132 S CA 1.484 59.677 58.200 -0.012 0.000 0.957 132 S CB -0.341 62.864 63.200 0.007 0.000 0.764 132 S HN 0.264 nan 8.310 nan 0.000 0.514 133 L N 0.669 121.869 121.223 -0.038 0.000 2.298 133 L HA 0.292 4.632 4.340 -0.000 0.000 0.209 133 L C 2.342 179.181 176.870 -0.052 0.000 1.084 133 L CA 0.855 55.668 54.840 -0.045 0.000 0.816 133 L CB -0.393 41.630 42.059 -0.060 0.000 0.967 133 L HN 0.284 nan 8.230 nan 0.000 0.460 134 I N -1.644 118.881 120.570 -0.075 0.000 2.296 134 I HA -0.166 4.004 4.170 -0.000 0.000 0.242 134 I C 2.376 178.527 176.117 0.056 0.000 1.087 134 I CA 0.798 62.080 61.300 -0.029 0.000 1.393 134 I CB -0.601 37.328 38.000 -0.119 0.000 1.093 134 I HN 0.215 nan 8.210 nan 0.000 0.421 135 M N 0.884 120.489 119.600 0.008 0.000 2.151 135 M HA -0.175 4.305 4.480 -0.000 0.000 0.256 135 M C -0.012 176.301 176.300 0.022 0.000 1.072 135 M CA 2.381 57.685 55.300 0.008 0.000 1.090 135 M CB -2.734 29.863 32.600 -0.005 0.000 1.294 135 M HN 0.031 nan 8.290 nan 0.000 0.415 136 P HA -0.203 nan 4.420 nan 0.000 0.216 136 P C 1.688 179.036 177.300 0.080 0.000 1.154 136 P CA 1.243 64.369 63.100 0.043 0.000 0.865 136 P CB -0.382 31.347 31.700 0.048 0.000 0.789 137 F N -0.066 119.852 119.950 -0.054 0.000 2.095 137 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 137 F C 1.828 177.586 175.800 -0.071 0.000 1.104 137 F CA 1.431 59.398 58.000 -0.056 0.000 1.232 137 F CB -1.075 37.890 39.000 -0.058 0.000 0.987 137 F HN -0.239 nan 8.300 nan 0.000 0.475 138 L N 0.500 121.637 121.223 -0.144 0.000 2.093 138 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 138 L C 2.152 178.866 176.870 -0.261 0.000 1.085 138 L CA 1.581 56.258 54.840 -0.271 0.000 0.755 138 L CB -1.368 40.619 42.059 -0.121 0.000 0.904 138 L HN 0.123 nan 8.230 nan 0.000 0.435 139 D N -1.023 119.282 120.400 -0.160 0.000 2.144 139 D HA -0.217 4.423 4.640 -0.000 0.000 0.199 139 D C 1.932 178.122 176.300 -0.184 0.000 0.984 139 D CA 1.123 55.037 54.000 -0.144 0.000 0.834 139 D CB -0.141 40.613 40.800 -0.076 0.000 0.955 139 D HN 0.476 nan 8.370 nan 0.000 0.465 140 N N 0.003 118.591 118.700 -0.187 0.000 2.173 140 N HA -0.106 4.634 4.740 -0.000 0.000 0.184 140 N C 1.356 176.700 175.510 -0.277 0.000 1.025 140 N CA 0.617 53.567 53.050 -0.166 0.000 0.852 140 N CB 0.300 38.738 38.487 -0.082 0.000 0.998 140 N HN 0.034 nan 8.380 nan 0.000 0.427 141 Q N 0.072 119.587 119.800 -0.476 0.000 2.408 141 Q HA 0.109 4.449 4.340 -0.000 0.000 0.205 141 Q C 1.603 177.192 176.000 -0.685 0.000 0.919 141 Q CA 0.295 55.776 55.803 -0.537 0.000 0.932 141 Q CB 1.031 29.331 28.738 -0.729 0.000 1.058 141 Q HN 0.290 nan 8.270 nan 0.000 0.517 142 V N 0.592 120.094 119.914 -0.687 0.000 3.307 142 V HA 0.081 4.201 4.120 -0.000 0.000 0.244 142 V C 1.028 176.594 176.094 -0.880 0.000 1.196 142 V CA 0.645 62.520 62.300 -0.709 0.000 1.132 142 V CB 0.230 31.807 31.823 -0.409 0.000 0.875 142 V HN 0.268 nan 8.190 nan 0.000 0.468 143 N N -0.758 117.532 118.700 -0.683 0.000 2.177 143 N HA 0.181 4.921 4.740 -0.000 0.000 0.218 143 N C 0.751 176.073 175.510 -0.313 0.000 1.182 143 N CA 0.129 52.904 53.050 -0.458 0.000 0.882 143 N CB 1.060 39.414 38.487 -0.221 0.000 1.052 143 N HN 0.302 nan 8.380 nan 0.000 0.519 144 F N 0.160 120.029 119.950 -0.135 0.000 2.454 144 F HA -0.385 4.142 4.527 -0.000 0.000 0.636 144 F C 0.571 176.325 175.800 -0.077 0.000 0.602 144 F CA 1.561 59.497 58.000 -0.106 0.000 1.049 144 F CB -1.280 37.661 39.000 -0.097 0.000 1.471 144 F HN 0.113 nan 8.300 nan 0.000 0.254 145 Y N 0.646 121.020 120.300 0.125 0.000 2.446 145 Y HA 0.630 5.180 4.550 -0.000 0.000 0.338 145 Y C 0.064 176.037 175.900 0.122 0.000 1.055 145 Y CA -1.426 56.742 58.100 0.114 0.000 1.101 145 Y CB 1.018 39.516 38.460 0.062 0.000 1.221 145 Y HN 0.086 nan 8.280 nan 0.000 0.460 146 L N 3.402 124.795 121.223 0.282 0.000 2.436 146 L HA 0.378 4.718 4.340 -0.000 0.000 0.265 146 L C 0.369 177.514 176.870 0.458 0.000 1.168 146 L CA -0.569 54.451 54.840 0.301 0.000 0.815 146 L CB 0.534 42.696 42.059 0.171 0.000 1.109 146 L HN 0.656 nan 8.230 nan 0.000 0.462 147 S N 0.399 116.271 115.700 0.286 0.000 2.654 147 S HA 0.212 4.682 4.470 -0.000 0.000 0.283 147 S C 0.817 175.447 174.600 0.050 0.000 1.180 147 S CA -0.758 57.557 58.200 0.192 0.000 1.021 147 S CB 1.925 65.165 63.200 0.067 0.000 1.018 147 S HN 0.451 nan 8.310 nan 0.000 0.532 148 V N 1.390 120.997 119.914 -0.511 0.000 2.380 148 V HA -0.221 3.899 4.120 -0.000 0.000 0.251 148 V C 2.223 178.192 176.094 -0.208 0.000 1.063 148 V CA 2.636 64.477 62.300 -0.765 0.000 1.055 148 V CB -1.111 30.076 31.823 -1.060 0.000 0.657 148 V HN 0.965 nan 8.190 nan 0.000 0.455 149 E N -0.098 120.022 120.200 -0.134 0.000 2.051 149 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 149 E C 2.152 178.750 176.600 -0.003 0.000 0.991 149 E CA 1.514 57.884 56.400 -0.050 0.000 0.799 149 E CB -0.331 29.349 29.700 -0.034 0.000 0.748 149 E HN 0.694 nan 8.360 nan 0.000 0.449 150 E N 0.326 120.542 120.200 0.027 0.000 2.072 150 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 150 E C 1.914 178.551 176.600 0.062 0.000 0.985 150 E CA 0.786 57.215 56.400 0.048 0.000 0.801 150 E CB -0.205 29.537 29.700 0.069 0.000 0.750 150 E HN 0.093 nan 8.360 nan 0.000 0.452 151 V N 1.113 121.094 119.914 0.113 0.000 2.295 151 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 151 V C 2.377 178.528 176.094 0.095 0.000 1.049 151 V CA 1.651 64.039 62.300 0.147 0.000 1.024 151 V CB -0.459 31.557 31.823 0.323 0.000 0.648 151 V HN 0.362 nan 8.190 nan 0.000 0.447 152 I N -0.222 120.384 120.570 0.059 0.000 2.335 152 I HA -0.256 3.914 4.170 -0.000 0.000 0.251 152 I C 2.416 178.516 176.117 -0.028 0.000 1.129 152 I CA 1.693 63.001 61.300 0.014 0.000 1.402 152 I CB -0.848 37.150 38.000 -0.003 0.000 1.069 152 I HN 0.420 nan 8.210 nan 0.000 0.424 153 K N 0.808 121.204 120.400 -0.007 0.000 2.001 153 K HA -0.090 4.230 4.320 -0.000 0.000 0.208 153 K C 2.172 178.798 176.600 0.044 0.000 1.048 153 K CA 1.020 57.301 56.287 -0.010 0.000 0.932 153 K CB -0.188 32.319 32.500 0.011 0.000 0.715 153 K HN 0.235 nan 8.250 nan 0.000 0.437 154 L N 1.041 122.311 121.223 0.079 0.000 2.079 154 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 154 L C 2.378 179.372 176.870 0.207 0.000 1.081 154 L CA 0.949 55.881 54.840 0.153 0.000 0.752 154 L CB -0.618 41.462 42.059 0.035 0.000 0.896 154 L HN 0.023 nan 8.230 nan 0.000 0.433 155 V N -0.236 119.761 119.914 0.139 0.000 2.261 155 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 155 V C 2.601 178.817 176.094 0.203 0.000 1.047 155 V CA 1.767 64.181 62.300 0.190 0.000 1.015 155 V CB -0.631 31.253 31.823 0.102 0.000 0.642 155 V HN 0.413 nan 8.190 nan 0.000 0.446 156 R N 0.043 120.553 120.500 0.017 0.000 2.083 156 R HA -0.175 4.165 4.340 -0.000 0.000 0.237 156 R C 2.106 178.424 176.300 0.031 0.000 1.137 156 R CA 1.862 57.923 56.100 -0.065 0.000 0.951 156 R CB -0.539 29.598 30.300 -0.272 0.000 0.851 156 R HN 0.500 nan 8.270 nan 0.000 0.434 157 D N 0.059 120.483 120.400 0.040 0.000 2.144 157 D HA -0.089 4.551 4.640 -0.000 0.000 0.199 157 D C 1.927 178.191 176.300 -0.060 0.000 0.984 157 D CA 1.113 55.111 54.000 -0.004 0.000 0.834 157 D CB -0.200 40.625 40.800 0.042 0.000 0.955 157 D HN 0.019 nan 8.370 nan 0.000 0.465 158 S N -0.275 115.466 115.700 0.068 0.000 2.359 158 S HA -0.131 4.339 4.470 -0.000 0.000 0.224 158 S C 1.732 176.255 174.600 -0.127 0.000 1.035 158 S CA 0.795 58.983 58.200 -0.021 0.000 1.018 158 S CB -0.264 63.025 63.200 0.148 0.000 0.876 158 S HN 0.200 nan 8.310 nan 0.000 0.448 159 F N 1.792 121.708 119.950 -0.058 0.000 2.206 159 F HA -0.058 4.469 4.527 -0.000 0.000 0.298 159 F C 2.907 178.667 175.800 -0.067 0.000 1.090 159 F CA 1.374 59.340 58.000 -0.057 0.000 1.323 159 F CB -1.210 37.762 39.000 -0.047 0.000 1.028 159 F HN 0.263 nan 8.300 nan 0.000 0.492 160 T N -3.412 111.191 114.554 0.081 0.000 2.788 160 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 160 T C 2.168 176.845 174.700 -0.039 0.000 1.044 160 T CA 1.540 63.648 62.100 0.014 0.000 1.139 160 T CB -0.749 68.109 68.868 -0.016 0.000 0.867 160 T HN 0.108 nan 8.240 nan 0.000 0.454 161 S N 1.796 117.436 115.700 -0.100 0.000 2.345 161 S HA 0.140 4.609 4.470 -0.000 0.000 0.220 161 S C 2.684 177.216 174.600 -0.113 0.000 1.031 161 S CA 0.945 59.059 58.200 -0.143 0.000 0.996 161 S CB -0.891 62.150 63.200 -0.264 0.000 0.882 161 S HN 0.748 nan 8.310 nan 0.000 0.445 162 A N 1.194 123.930 122.820 -0.141 0.000 1.908 162 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 162 A C 2.283 179.849 177.584 -0.029 0.000 1.181 162 A CA 2.177 54.141 52.037 -0.122 0.000 0.627 162 A CB -1.434 17.408 19.000 -0.262 0.000 0.818 162 A HN 0.482 nan 8.150 nan 0.000 0.445 163 T N -0.024 114.526 114.554 -0.008 0.000 2.803 163 T HA -0.120 4.230 4.350 -0.000 0.000 0.269 163 T C 1.753 176.469 174.700 0.027 0.000 1.052 163 T CA 1.507 63.629 62.100 0.037 0.000 1.136 163 T CB -0.210 68.689 68.868 0.053 0.000 0.864 163 T HN 0.496 nan 8.240 nan 0.000 0.467 164 E N 0.853 121.053 120.200 0.001 0.000 2.107 164 E HA 0.004 4.354 4.350 -0.000 0.000 0.191 164 E C 2.180 178.778 176.600 -0.003 0.000 0.982 164 E CA 0.835 57.231 56.400 -0.006 0.000 0.809 164 E CB 0.024 29.708 29.700 -0.026 0.000 0.756 164 E HN 0.306 nan 8.360 nan 0.000 0.459 165 R N -0.368 120.131 120.500 -0.000 0.000 2.365 165 R HA 0.148 4.488 4.340 -0.000 0.000 0.223 165 R C 0.106 176.407 176.300 0.002 0.000 0.899 165 R CA 0.016 56.113 56.100 -0.004 0.000 1.059 165 R CB 0.126 30.417 30.300 -0.014 0.000 1.086 165 R HN 0.161 nan 8.270 nan 0.000 0.522 166 H N 0.763 119.812 119.070 -0.034 0.000 2.589 166 H HA 0.207 4.763 4.556 -0.000 0.000 0.335 166 H C 1.569 176.887 175.328 -0.017 0.000 1.019 166 H CA -0.330 55.700 56.048 -0.031 0.000 1.213 166 H CB 1.076 30.809 29.762 -0.048 0.000 1.472 166 H HN -0.014 nan 8.280 nan 0.000 0.508 167 I N 0.907 121.434 120.570 -0.072 0.000 2.916 167 I HA -0.109 4.061 4.170 -0.000 0.000 0.267 167 I C 0.574 176.752 176.117 0.102 0.000 1.263 167 I CA 1.106 62.415 61.300 0.015 0.000 1.471 167 I CB 0.038 38.013 38.000 -0.042 0.000 1.089 167 I HN 0.578 nan 8.210 nan 0.000 0.468 168 Q N 0.998 120.971 119.800 0.288 0.000 2.319 168 Q HA 0.311 4.651 4.340 -0.000 0.000 0.202 168 Q C -0.203 175.874 176.000 0.129 0.000 0.896 168 Q CA -0.068 55.851 55.803 0.193 0.000 0.942 168 Q CB 1.269 30.127 28.738 0.201 0.000 1.083 168 Q HN 0.392 nan 8.270 nan 0.000 0.510 169 V N 0.379 120.376 119.914 0.139 0.000 2.448 169 V HA 0.801 4.921 4.120 -0.000 0.000 0.295 169 V C 0.350 176.507 176.094 0.105 0.000 1.025 169 V CA -0.265 62.089 62.300 0.090 0.000 0.859 169 V CB 1.324 33.165 31.823 0.030 0.000 0.988 169 V HN 0.389 nan 8.190 nan 0.000 0.431 170 G N 2.603 111.473 108.800 0.118 0.000 2.367 170 G HA2 0.429 4.389 3.960 -0.000 0.000 0.272 170 G HA3 0.429 4.389 3.960 -0.000 0.000 0.272 170 G C -0.607 174.362 174.900 0.115 0.000 1.271 170 G CA 0.352 45.517 45.100 0.108 0.000 0.893 170 G HN 0.492 nan 8.290 nan 0.000 0.485 171 D N -1.224 119.239 120.400 0.106 0.000 3.958 171 D HA -0.157 4.483 4.640 -0.000 0.000 0.210 171 D C 0.862 177.257 176.300 0.158 0.000 1.329 171 D CA 3.522 57.601 54.000 0.132 0.000 2.355 171 D CB -1.384 39.507 40.800 0.151 0.000 1.233 171 D HN 1.925 nan 8.370 nan 0.000 0.407 172 G N -0.486 108.415 108.800 0.169 0.000 2.632 172 G HA2 0.522 4.482 3.960 -0.000 0.000 0.292 172 G HA3 0.522 4.482 3.960 -0.000 0.000 0.292 172 G C -2.184 172.763 174.900 0.078 0.000 1.465 172 G CA -0.259 44.926 45.100 0.141 0.000 0.824 172 G HN 0.328 nan 8.290 nan 0.000 0.509 173 L N 0.312 121.454 121.223 -0.135 0.000 2.372 173 L HA 0.822 5.162 4.340 -0.000 0.000 0.274 173 L C -0.446 176.421 176.870 -0.006 0.000 0.988 173 L CA -0.846 53.890 54.840 -0.173 0.000 0.833 173 L CB 1.806 43.683 42.059 -0.305 0.000 1.236 173 L HN 0.649 nan 8.230 nan 0.000 0.410 174 E N 5.116 125.359 120.200 0.072 0.000 2.145 174 E HA 0.614 4.964 4.350 -0.000 0.000 0.270 174 E C -1.394 175.216 176.600 0.016 0.000 0.906 174 E CA -0.454 56.052 56.400 0.177 0.000 0.761 174 E CB 1.104 30.924 29.700 0.201 0.000 1.116 174 E HN 0.706 nan 8.360 nan 0.000 0.408 175 I N 4.411 125.014 120.570 0.055 0.000 2.474 175 I HA 0.330 4.500 4.170 -0.000 0.000 0.294 175 I C -0.985 175.161 176.117 0.047 0.000 1.005 175 I CA -1.132 60.186 61.300 0.030 0.000 1.113 175 I CB 1.361 39.398 38.000 0.061 0.000 1.289 175 I HN 0.413 nan 8.210 nan 0.000 0.436 176 L N 6.707 127.954 121.223 0.039 0.000 2.341 176 L HA 0.530 4.870 4.340 -0.000 0.000 0.278 176 L C -0.714 176.200 176.870 0.074 0.000 1.005 176 L CA -0.262 54.607 54.840 0.048 0.000 0.818 176 L CB 1.575 43.655 42.059 0.035 0.000 1.259 176 L HN 0.353 nan 8.230 nan 0.000 0.418 177 I N 3.990 124.607 120.570 0.078 0.000 2.378 177 I HA 0.453 4.623 4.170 -0.000 0.000 0.291 177 I C -0.468 175.712 176.117 0.105 0.000 0.992 177 I CA -0.509 60.855 61.300 0.107 0.000 1.154 177 I CB 1.874 39.921 38.000 0.078 0.000 1.315 177 I HN 0.096 nan 8.210 nan 0.000 0.448 178 V N 5.593 125.590 119.914 0.138 0.000 2.370 178 V HA 0.700 4.820 4.120 -0.000 0.000 0.283 178 V C 0.316 176.496 176.094 0.144 0.000 1.023 178 V CA -0.361 62.010 62.300 0.118 0.000 0.857 178 V CB 1.240 33.124 31.823 0.102 0.000 0.985 178 V HN 0.933 nan 8.190 nan 0.000 0.443 179 T N 1.799 116.418 114.554 0.110 0.000 2.742 179 T HA 0.617 4.967 4.350 -0.000 0.000 0.282 179 T C -0.170 174.576 174.700 0.075 0.000 1.025 179 T CA -1.022 61.145 62.100 0.111 0.000 1.020 179 T CB 1.803 70.723 68.868 0.086 0.000 1.317 179 T HN 0.656 nan 8.240 nan 0.000 0.538 183 G N 0.316 109.138 108.800 0.037 0.000 2.396 183 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.254 183 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.254 183 G C -1.101 173.827 174.900 0.046 0.000 1.248 183 G CA -0.402 44.720 45.100 0.037 0.000 1.033 183 G HN 0.161 nan 8.290 nan 0.000 0.502 184 V N 0.981 120.921 119.914 0.043 0.000 2.435 184 V HA 0.786 4.906 4.120 -0.000 0.000 0.290 184 V C 0.620 176.737 176.094 0.038 0.000 1.030 184 V CA -0.398 61.931 62.300 0.048 0.000 0.881 184 V CB 1.498 33.353 31.823 0.053 0.000 0.983 184 V HN 0.913 nan 8.190 nan 0.000 0.445 185 R N 3.356 123.880 120.500 0.039 0.000 2.740 185 R HA 0.631 4.971 4.340 -0.000 0.000 0.282 185 R C -0.936 175.384 176.300 0.032 0.000 0.969 185 R CA -0.815 55.302 56.100 0.028 0.000 0.918 185 R CB 1.960 32.273 30.300 0.021 0.000 1.175 185 R HN 0.708 nan 8.270 nan 0.000 0.464 186 K N 1.744 122.158 120.400 0.023 0.000 2.208 186 K HA 0.380 4.700 4.320 -0.000 0.000 0.247 186 K C -0.984 175.630 176.600 0.024 0.000 0.953 186 K CA -0.721 55.583 56.287 0.028 0.000 0.837 186 K CB 2.022 34.535 32.500 0.021 0.000 1.131 186 K HN 0.505 nan 8.250 nan 0.000 0.431 187 E N 1.377 121.603 120.200 0.043 0.000 2.331 187 E HA 0.334 4.684 4.350 -0.000 0.000 0.275 187 E C -1.768 174.847 176.600 0.025 0.000 0.895 187 E CA -0.752 55.647 56.400 -0.002 0.000 0.753 187 E CB 2.123 31.870 29.700 0.078 0.000 1.216 187 E HN 0.306 nan 8.360 nan 0.000 0.434 188 F N 2.471 122.192 119.950 -0.382 0.000 2.569 188 F HA 0.533 5.060 4.527 -0.000 0.000 0.312 188 F C -1.933 173.508 175.800 -0.598 0.000 1.109 188 F CA -0.512 57.304 58.000 -0.307 0.000 0.919 188 F CB 1.143 40.030 39.000 -0.188 0.000 1.211 188 F HN 0.371 nan 8.300 nan 0.000 0.446 189 Y N 3.203 122.908 120.300 -0.992 0.000 2.492 189 Y HA 0.397 4.947 4.550 -0.000 0.000 0.346 189 Y C -0.174 175.115 175.900 -1.018 0.000 0.997 189 Y CA -1.144 56.492 58.100 -0.774 0.000 1.025 189 Y CB 1.591 39.827 38.460 -0.374 0.000 1.263 189 Y HN 0.469 nan 8.280 nan 0.000 0.454 190 E N 3.029 122.943 120.200 -0.477 0.000 2.374 190 E HA 0.441 4.791 4.350 -0.000 0.000 0.260 190 E C -1.017 175.516 176.600 -0.113 0.000 1.101 190 E CA -0.273 55.968 56.400 -0.266 0.000 0.907 190 E CB 1.300 30.954 29.700 -0.077 0.000 1.014 190 E HN 0.505 nan 8.360 nan 0.000 0.427 191 L N 1.455 122.658 121.223 -0.032 0.000 2.422 191 L HA 0.328 4.668 4.340 -0.000 0.000 0.264 191 L C -0.100 176.794 176.870 0.040 0.000 0.984 191 L CA -1.015 53.834 54.840 0.016 0.000 0.819 191 L CB 2.021 44.110 42.059 0.050 0.000 1.330 191 L HN 0.299 nan 8.230 nan 0.000 0.410 192 K N 1.605 122.028 120.400 0.037 0.000 2.513 192 K HA -0.104 4.216 4.320 -0.000 0.000 0.275 192 K C 0.443 177.075 176.600 0.054 0.000 1.025 192 K CA 0.563 56.874 56.287 0.040 0.000 1.125 192 K CB 0.427 32.947 32.500 0.033 0.000 0.843 192 K HN 0.445 nan 8.250 nan 0.000 0.486 193 R N 1.849 122.381 120.500 0.054 0.000 2.335 193 R HA -0.031 4.309 4.340 -0.000 0.000 0.223 193 R C 0.319 176.654 176.300 0.058 0.000 0.940 193 R CA 0.068 56.206 56.100 0.063 0.000 1.086 193 R CB -0.118 30.220 30.300 0.063 0.000 1.073 193 R HN 0.678 nan 8.270 nan 0.000 0.504 194 D N 0.000 120.431 120.400 0.051 0.000 6.856 194 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 194 D CA 0.000 54.030 54.000 0.050 0.000 0.868 194 D CB 0.000 40.824 40.800 0.040 0.000 0.688 194 D HN 0.000 nan 8.370 nan 0.000 0.683