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 1xd8_1_A DATA FIRST_RESID 1 DATA SEQUENCE AMRQCAIYGK GGIGKSTTTQ NLVAALAEMG KKVMIVGCNP KADSTRLILH DATA SEQUENCE SKAQNTIMEM AAEAGTVEDL ELEDVLKAGY GGVKCVESGG PEPGVGCAGR DATA SEQUENCE GVITAINFLE EEGAYEDDLD FVFYDVLGDV VCGGFAMPIR ENKAQEIYIV DATA SEQUENCE CSGEMMAMYA ANNISKGIVK YANSGSVRLG GLICNSRNTD REDELIIALA DATA SEQUENCE NKLGTQMIHF VPRDNVVQRA EIRRMTVIEY DPKAKQADEY RALARKVVDN DATA SEQUENCE KLLVIPNPIT MDELEELLME FGIMEVEDES IVGKTAEEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.497 177.584 -0.145 0.000 1.274 1 A CA 0.000 51.987 52.037 -0.083 0.000 0.836 1 A CB 0.000 18.961 19.000 -0.065 0.000 0.831 2 M N 2.639 122.162 119.600 -0.129 0.000 2.194 2 M HA 0.313 4.888 4.480 0.158 0.000 0.347 2 M C -0.149 176.069 176.300 -0.137 0.000 1.439 2 M CA 0.275 55.473 55.300 -0.170 0.000 1.131 2 M CB -0.293 32.257 32.600 -0.084 0.000 1.733 2 M HN 0.635 nan 8.290 nan 0.000 0.467 3 R N 3.894 124.259 120.500 -0.224 0.000 2.312 3 R HA 0.321 4.756 4.340 0.158 0.000 0.311 3 R C -0.606 175.720 176.300 0.043 0.000 1.004 3 R CA -0.381 55.683 56.100 -0.061 0.000 0.902 3 R CB 1.243 31.544 30.300 0.002 0.000 1.073 3 R HN 0.626 nan 8.270 nan 0.000 0.457 4 Q N 2.379 122.208 119.800 0.048 0.000 2.360 4 Q HA 0.298 4.733 4.340 0.158 0.000 0.254 4 Q C -0.969 175.071 176.000 0.066 0.000 0.975 4 Q CA -0.328 55.513 55.803 0.064 0.000 0.912 4 Q CB 1.404 30.197 28.738 0.092 0.000 1.212 4 Q HN 0.587 nan 8.270 nan 0.000 0.452 5 C N 1.852 121.118 119.300 -0.056 0.000 2.614 5 C HA 0.947 5.502 4.460 0.158 0.000 0.320 5 C C -0.329 174.748 174.990 0.146 0.000 1.200 5 C CA -0.517 58.452 59.018 -0.082 0.000 1.700 5 C CB 1.548 28.945 27.740 -0.571 0.000 2.275 5 C HN 0.856 nan 8.230 nan 0.000 0.492 6 A N 2.314 125.343 122.820 0.349 0.000 2.422 6 A HA 0.821 5.236 4.320 0.158 0.000 0.302 6 A C -1.174 176.731 177.584 0.535 0.000 1.041 6 A CA -0.282 52.056 52.037 0.503 0.000 0.708 6 A CB 0.704 20.032 19.000 0.547 0.000 1.257 6 A HN 0.680 nan 8.150 nan 0.000 0.414 7 I N 2.891 123.733 120.570 0.454 0.000 2.337 7 I HA 0.272 4.537 4.170 0.158 0.000 0.285 7 I C -1.067 175.188 176.117 0.231 0.000 1.041 7 I CA -0.281 61.229 61.300 0.350 0.000 1.199 7 I CB -0.359 37.776 38.000 0.225 0.000 1.370 7 I HN 0.550 nan 8.210 nan 0.000 0.470 8 Y N 3.512 123.898 120.300 0.143 0.000 2.419 8 Y HA 0.779 5.485 4.550 0.259 0.000 0.328 8 Y C 0.977 176.911 175.900 0.056 0.000 1.162 8 Y CA -0.252 57.902 58.100 0.090 0.000 1.174 8 Y CB 2.153 40.653 38.460 0.067 0.000 1.228 8 Y HN 0.669 nan 8.280 nan 0.000 0.473 9 G N 1.863 110.765 108.800 0.171 0.000 2.340 9 G HA2 0.159 4.214 3.960 0.158 0.000 0.298 9 G HA3 0.159 4.214 3.960 0.158 0.000 0.298 9 G C -1.889 173.027 174.900 0.026 0.000 1.498 9 G CA -1.266 43.887 45.100 0.089 0.000 0.847 9 G HN 0.496 nan 8.290 nan 0.000 0.594 10 K N 0.074 120.482 120.400 0.015 0.000 2.355 10 K HA 0.464 4.879 4.320 0.158 0.000 0.270 10 K C 1.087 177.675 176.600 -0.020 0.000 1.003 10 K CA 0.350 56.632 56.287 -0.009 0.000 0.957 10 K CB 0.356 32.862 32.500 0.010 0.000 0.939 10 K HN 0.817 nan 8.250 nan 0.000 0.482 11 G N 0.568 109.347 108.800 -0.035 0.000 2.636 11 G HA2 0.334 4.389 3.960 0.158 0.000 0.246 11 G HA3 0.334 4.389 3.960 0.158 0.000 0.246 11 G C 0.674 175.562 174.900 -0.020 0.000 1.216 11 G CA 0.021 45.102 45.100 -0.032 0.000 0.854 11 G HN 0.946 nan 8.290 nan 0.000 0.572 12 G N -0.496 108.292 108.800 -0.020 0.000 2.166 12 G HA2 -0.292 3.764 3.960 0.158 0.000 0.260 12 G HA3 -0.292 3.764 3.960 0.158 0.000 0.260 12 G C 0.884 175.774 174.900 -0.017 0.000 0.986 12 G CA 1.038 46.127 45.100 -0.017 0.000 0.683 12 G HN 1.709 nan 8.290 nan 0.000 0.527 13 I N -3.461 117.099 120.570 -0.018 0.000 3.974 13 I HA 0.597 4.862 4.170 0.158 0.000 0.334 13 I C 1.384 177.486 176.117 -0.024 0.000 1.437 13 I CA 0.271 61.559 61.300 -0.020 0.000 1.113 13 I CB 0.341 38.331 38.000 -0.017 0.000 1.063 13 I HN 1.046 nan 8.210 nan 0.000 0.400 14 G N 2.770 111.555 108.800 -0.025 0.000 2.225 14 G HA2 -0.332 3.723 3.960 0.158 0.000 0.264 14 G HA3 -0.332 3.723 3.960 0.158 0.000 0.264 14 G C 0.799 175.682 174.900 -0.027 0.000 1.060 14 G CA 0.669 45.752 45.100 -0.028 0.000 0.833 14 G HN 0.632 nan 8.290 nan 0.000 0.498 15 K N -0.042 120.344 120.400 -0.024 0.000 2.032 15 K HA -0.071 4.344 4.320 0.158 0.000 0.209 15 K C 2.576 179.156 176.600 -0.033 0.000 1.048 15 K CA 1.899 58.175 56.287 -0.018 0.000 0.927 15 K CB -0.301 32.194 32.500 -0.008 0.000 0.712 15 K HN 0.347 nan 8.250 nan 0.000 0.441 16 S N 0.144 115.819 115.700 -0.041 0.000 2.423 16 S HA -0.086 4.479 4.470 0.158 0.000 0.231 16 S C 1.763 176.309 174.600 -0.090 0.000 1.014 16 S CA 1.571 59.736 58.200 -0.058 0.000 0.965 16 S CB -0.208 62.963 63.200 -0.049 0.000 0.785 16 S HN 0.448 nan 8.310 nan 0.000 0.495 17 T N 1.648 116.151 114.554 -0.085 0.000 2.821 17 T HA -0.057 4.388 4.350 0.158 0.000 0.267 17 T C 1.989 176.592 174.700 -0.161 0.000 1.046 17 T CA 1.498 63.529 62.100 -0.116 0.000 1.139 17 T CB -0.444 68.377 68.868 -0.078 0.000 0.871 17 T HN 0.392 nan 8.240 nan 0.000 0.454 18 T N 1.564 116.063 114.554 -0.092 0.000 2.942 18 T HA -0.044 4.401 4.350 0.158 0.000 0.265 18 T C 2.268 176.877 174.700 -0.152 0.000 1.062 18 T CA 1.156 63.220 62.100 -0.060 0.000 1.139 18 T CB -0.415 68.474 68.868 0.035 0.000 0.883 18 T HN 0.372 nan 8.240 nan 0.000 0.468 19 T N 2.284 116.748 114.554 -0.149 0.000 2.708 19 T HA -0.108 4.337 4.350 0.158 0.000 0.266 19 T C 2.116 176.651 174.700 -0.275 0.000 1.037 19 T CA 1.158 63.135 62.100 -0.205 0.000 1.146 19 T CB -0.242 68.548 68.868 -0.129 0.000 0.865 19 T HN 0.434 nan 8.240 nan 0.000 0.435 20 Q N 0.501 120.162 119.800 -0.231 0.000 2.119 20 Q HA -0.036 4.399 4.340 0.158 0.000 0.201 20 Q C 2.189 178.007 176.000 -0.304 0.000 0.972 20 Q CA 1.094 56.755 55.803 -0.236 0.000 0.847 20 Q CB -0.127 28.493 28.738 -0.198 0.000 0.903 20 Q HN 0.430 nan 8.270 nan 0.000 0.433 21 N N 0.260 118.698 118.700 -0.438 0.000 2.300 21 N HA -0.103 4.732 4.740 0.158 0.000 0.179 21 N C 1.479 176.685 175.510 -0.507 0.000 1.016 21 N CA 0.418 53.072 53.050 -0.659 0.000 0.876 21 N CB -0.024 37.605 38.487 -1.430 0.000 0.979 21 N HN 0.114 nan 8.380 nan 0.000 0.432 22 L N 0.264 121.256 121.223 -0.384 0.000 1.994 22 L HA -0.079 4.356 4.340 0.158 0.000 0.208 22 L C 1.747 178.427 176.870 -0.317 0.000 1.071 22 L CA 1.560 56.230 54.840 -0.283 0.000 0.745 22 L CB -0.759 41.093 42.059 -0.345 0.000 0.892 22 L HN -0.050 nan 8.230 nan 0.000 0.431 23 V N 0.447 120.133 119.914 -0.379 0.000 2.392 23 V HA -0.297 3.918 4.120 0.158 0.000 0.249 23 V C 2.856 178.872 176.094 -0.130 0.000 1.059 23 V CA 1.655 63.771 62.300 -0.306 0.000 1.051 23 V CB -1.299 30.346 31.823 -0.297 0.000 0.658 23 V HN 0.674 nan 8.190 nan 0.000 0.455 24 A N -0.222 122.544 122.820 -0.090 0.000 1.930 24 A HA -0.058 4.357 4.320 0.158 0.000 0.217 24 A C 2.366 179.998 177.584 0.081 0.000 1.175 24 A CA 1.835 53.923 52.037 0.084 0.000 0.627 24 A CB -0.591 18.459 19.000 0.083 0.000 0.815 24 A HN 0.572 nan 8.150 nan 0.000 0.443 25 A N -0.631 122.182 122.820 -0.012 0.000 2.014 25 A HA 0.133 4.548 4.320 0.158 0.000 0.218 25 A C 2.038 179.618 177.584 -0.006 0.000 1.163 25 A CA 1.115 53.157 52.037 0.010 0.000 0.652 25 A CB -0.412 18.589 19.000 0.001 0.000 0.808 25 A HN 0.458 nan 8.150 nan 0.000 0.449 26 L N -1.168 120.032 121.223 -0.038 0.000 2.240 26 L HA -0.049 4.386 4.340 0.158 0.000 0.211 26 L C 2.896 179.785 176.870 0.031 0.000 1.106 26 L CA 0.738 55.576 54.840 -0.003 0.000 0.793 26 L CB -0.290 41.746 42.059 -0.037 0.000 0.927 26 L HN 0.416 nan 8.230 nan 0.000 0.446 27 A N -0.498 122.321 122.820 -0.002 0.000 2.014 27 A HA -0.192 4.223 4.320 0.158 0.000 0.218 27 A C 2.221 179.764 177.584 -0.068 0.000 1.163 27 A CA 1.211 53.224 52.037 -0.039 0.000 0.652 27 A CB -0.283 18.655 19.000 -0.104 0.000 0.808 27 A HN 0.406 nan 8.150 nan 0.000 0.449 28 E N -1.103 119.070 120.200 -0.045 0.000 2.208 28 E HA -0.127 4.318 4.350 0.158 0.000 0.193 28 E C 1.536 178.135 176.600 -0.001 0.000 0.988 28 E CA 0.854 57.238 56.400 -0.027 0.000 0.828 28 E CB -0.076 29.639 29.700 0.025 0.000 0.763 28 E HN 0.482 nan 8.360 nan 0.000 0.478 29 M N -0.706 118.904 119.600 0.016 0.000 2.549 29 M HA 0.051 4.626 4.480 0.158 0.000 0.260 29 M C 1.102 177.420 176.300 0.030 0.000 1.076 29 M CA 1.198 56.518 55.300 0.033 0.000 1.090 29 M CB 0.452 33.087 32.600 0.059 0.000 1.418 29 M HN 0.246 nan 8.290 nan 0.000 0.486 30 G N 0.139 108.948 108.800 0.015 0.000 2.165 30 G HA2 -0.183 3.872 3.960 0.158 0.000 0.226 30 G HA3 -0.183 3.872 3.960 0.158 0.000 0.226 30 G C -0.166 174.753 174.900 0.031 0.000 1.035 30 G CA -0.343 44.762 45.100 0.009 0.000 0.744 30 G HN 0.274 nan 8.290 nan 0.000 0.501 31 K N 0.454 120.892 120.400 0.063 0.000 2.206 31 K HA 0.377 4.792 4.320 0.158 0.000 0.264 31 K C 0.389 177.048 176.600 0.098 0.000 0.967 31 K CA -0.638 55.715 56.287 0.110 0.000 0.844 31 K CB 1.623 34.272 32.500 0.248 0.000 1.099 31 K HN 0.256 nan 8.250 nan 0.000 0.441 32 K N 1.986 122.428 120.400 0.071 0.000 2.312 32 K HA 0.270 4.685 4.320 0.158 0.000 0.287 32 K C -0.426 176.245 176.600 0.120 0.000 1.062 32 K CA -0.314 56.008 56.287 0.059 0.000 0.934 32 K CB 0.869 33.382 32.500 0.022 0.000 1.027 32 K HN 0.209 nan 8.250 nan 0.000 0.478 33 V N 4.489 124.477 119.914 0.123 0.000 2.735 33 V HA 0.425 4.640 4.120 0.158 0.000 0.310 33 V C -0.569 175.589 176.094 0.107 0.000 1.061 33 V CA -0.971 61.442 62.300 0.189 0.000 0.913 33 V CB 1.947 33.908 31.823 0.229 0.000 1.005 33 V HN 0.787 nan 8.190 nan 0.000 0.428 34 M N 5.112 124.777 119.600 0.107 0.000 2.253 34 M HA 0.641 5.216 4.480 0.158 0.000 0.314 34 M C -1.627 174.693 176.300 0.033 0.000 1.019 34 M CA -0.420 54.896 55.300 0.027 0.000 0.932 34 M CB 1.341 33.909 32.600 -0.054 0.000 1.606 34 M HN 0.574 nan 8.290 nan 0.000 0.430 35 I N 5.355 125.934 120.570 0.014 0.000 2.331 35 I HA 0.350 4.615 4.170 0.158 0.000 0.292 35 I C -0.750 175.345 176.117 -0.036 0.000 0.998 35 I CA -0.906 60.400 61.300 0.011 0.000 1.267 35 I CB 1.556 39.559 38.000 0.005 0.000 1.386 35 I HN 0.382 nan 8.210 nan 0.000 0.476 36 V N 5.652 125.523 119.914 -0.072 0.000 2.313 36 V HA 0.418 4.633 4.120 0.158 0.000 0.278 36 V C 0.715 176.853 176.094 0.073 0.000 1.017 36 V CA -0.647 61.643 62.300 -0.018 0.000 0.823 36 V CB 1.049 32.841 31.823 -0.052 0.000 1.010 36 V HN 0.897 nan 8.190 nan 0.000 0.443 37 G N 2.447 111.282 108.800 0.057 0.000 2.370 37 G HA2 0.355 4.410 3.960 0.158 0.000 0.272 37 G HA3 0.355 4.410 3.960 0.158 0.000 0.272 37 G C 0.307 175.253 174.900 0.075 0.000 1.208 37 G CA -0.202 44.933 45.100 0.058 0.000 0.856 37 G HN 0.846 nan 8.290 nan 0.000 0.500 38 C N 2.708 122.055 119.300 0.079 0.000 2.976 38 C HA 0.322 4.877 4.460 0.158 0.000 0.274 38 C C 0.440 175.485 174.990 0.091 0.000 1.487 38 C CA -1.258 57.804 59.018 0.074 0.000 1.789 38 C CB -1.669 26.117 27.740 0.076 0.000 2.771 38 C HN 0.602 nan 8.230 nan 0.000 0.551 39 N N 1.936 120.685 118.700 0.081 0.000 2.430 39 N HA 0.316 5.151 4.740 0.158 0.000 0.298 39 N C -2.066 173.487 175.510 0.071 0.000 1.130 39 N CA -1.501 51.613 53.050 0.105 0.000 0.894 39 N CB 1.275 39.803 38.487 0.068 0.000 1.209 39 N HN -0.082 nan 8.380 nan 0.000 0.503 40 P HA -0.020 nan 4.420 nan 0.000 0.221 40 P C -0.002 177.316 177.300 0.031 0.000 1.150 40 P CA 1.166 64.298 63.100 0.053 0.000 0.800 40 P CB 0.569 32.312 31.700 0.071 0.000 0.787 41 K N -0.031 120.387 120.400 0.030 0.000 2.098 41 K HA 0.537 4.952 4.320 0.158 0.000 0.258 41 K C 0.211 176.817 176.600 0.010 0.000 0.973 41 K CA -0.651 55.644 56.287 0.014 0.000 0.898 41 K CB 0.780 33.286 32.500 0.010 0.000 1.057 41 K HN -0.219 nan 8.250 nan 0.000 0.447 42 A N 3.001 125.821 122.820 0.000 0.000 2.503 42 A HA 0.045 4.460 4.320 0.158 0.000 0.263 42 A C 0.151 177.728 177.584 -0.010 0.000 1.360 42 A CA 0.039 52.074 52.037 -0.004 0.000 0.969 42 A CB -0.749 18.247 19.000 -0.008 0.000 1.000 42 A HN 0.852 nan 8.150 nan 0.000 0.530 43 D N -1.019 119.374 120.400 -0.011 0.000 2.378 43 D HA -0.055 4.680 4.640 0.158 0.000 0.227 43 D C 1.131 177.413 176.300 -0.030 0.000 1.012 43 D CA 1.056 55.043 54.000 -0.023 0.000 0.905 43 D CB -0.292 40.495 40.800 -0.022 0.000 0.895 43 D HN 0.240 nan 8.370 nan 0.000 0.532 44 S N -0.856 114.832 115.700 -0.021 0.000 2.527 44 S HA -0.030 4.535 4.470 0.158 0.000 0.222 44 S C 1.617 176.193 174.600 -0.039 0.000 0.985 44 S CA 0.991 59.176 58.200 -0.024 0.000 0.921 44 S CB -0.045 63.154 63.200 -0.001 0.000 0.772 44 S HN 0.634 nan 8.310 nan 0.000 0.529 45 T N -0.421 114.109 114.554 -0.040 0.000 3.058 45 T HA 0.169 4.614 4.350 0.158 0.000 0.278 45 T C 1.358 176.020 174.700 -0.064 0.000 0.974 45 T CA -0.474 61.597 62.100 -0.048 0.000 0.893 45 T CB -0.087 68.764 68.868 -0.029 0.000 1.138 45 T HN 0.427 nan 8.240 nan 0.000 0.529 46 R N 1.294 121.755 120.500 -0.065 0.000 2.237 46 R HA 0.228 4.663 4.340 0.158 0.000 0.219 46 R C 1.601 177.830 176.300 -0.119 0.000 1.080 46 R CA 0.772 56.829 56.100 -0.071 0.000 0.995 46 R CB -0.810 29.458 30.300 -0.053 0.000 0.875 46 R HN 0.368 nan 8.270 nan 0.000 0.462 47 L N 0.147 121.280 121.223 -0.150 0.000 2.375 47 L HA 0.057 4.492 4.340 0.158 0.000 0.215 47 L C 1.965 178.651 176.870 -0.306 0.000 1.108 47 L CA 0.102 54.809 54.840 -0.221 0.000 0.830 47 L CB -0.107 41.829 42.059 -0.205 0.000 0.959 47 L HN 0.162 nan 8.230 nan 0.000 0.457 48 I N -0.077 120.364 120.570 -0.215 0.000 2.584 48 I HA -0.101 4.164 4.170 0.158 0.000 0.255 48 I C 2.002 178.019 176.117 -0.167 0.000 1.145 48 I CA 1.417 62.618 61.300 -0.165 0.000 1.462 48 I CB -0.272 37.689 38.000 -0.066 0.000 1.102 48 I HN 0.240 nan 8.210 nan 0.000 0.433 49 L N -0.779 120.370 121.223 -0.125 0.000 2.640 49 L HA 0.115 4.550 4.340 0.158 0.000 0.230 49 L C 0.322 177.244 176.870 0.086 0.000 1.123 49 L CA 0.051 54.895 54.840 0.006 0.000 0.900 49 L CB -0.443 41.626 42.059 0.015 0.000 1.146 49 L HN 0.300 nan 8.230 nan 0.000 0.484 50 H N -1.614 117.445 119.070 -0.018 0.000 2.899 50 H HA -0.181 4.472 4.556 0.163 0.000 0.282 50 H C 0.730 176.046 175.328 -0.020 0.000 1.198 50 H CA 0.700 56.735 56.048 -0.023 0.000 1.140 50 H CB -1.732 28.022 29.762 -0.012 0.000 1.317 50 H HN 0.313 nan 8.280 nan 0.000 0.375 51 S N -0.480 115.245 115.700 0.040 0.000 2.616 51 S HA 0.282 4.847 4.470 0.158 0.000 0.277 51 S C 1.510 176.110 174.600 0.001 0.000 1.234 51 S CA -0.859 57.354 58.200 0.022 0.000 1.028 51 S CB 1.272 64.478 63.200 0.010 0.000 0.988 51 S HN 0.277 nan 8.310 nan 0.000 0.522 52 K N 1.735 122.136 120.400 0.002 0.000 2.007 52 K HA 0.163 4.578 4.320 0.158 0.000 0.206 52 K C 0.384 176.977 176.600 -0.012 0.000 1.047 52 K CA 1.052 57.335 56.287 -0.007 0.000 0.937 52 K CB -0.256 32.241 32.500 -0.004 0.000 0.718 52 K HN 0.723 nan 8.250 nan 0.000 0.438 53 A N 1.277 124.091 122.820 -0.009 0.000 2.485 53 A HA 0.208 4.623 4.320 0.158 0.000 0.285 53 A C -0.898 176.680 177.584 -0.010 0.000 1.045 53 A CA -0.609 51.421 52.037 -0.011 0.000 0.792 53 A CB 1.063 20.057 19.000 -0.010 0.000 1.307 53 A HN 0.187 nan 8.150 nan 0.000 0.406 54 Q N 2.040 121.834 119.800 -0.011 0.000 2.364 54 Q HA 0.090 4.525 4.340 0.158 0.000 0.267 54 Q C -0.159 175.832 176.000 -0.014 0.000 0.999 54 Q CA -0.038 55.759 55.803 -0.010 0.000 0.886 54 Q CB 0.445 29.176 28.738 -0.011 0.000 1.243 54 Q HN 0.803 nan 8.270 nan 0.000 0.415 55 N N 1.799 120.489 118.700 -0.016 0.000 2.492 55 N HA 0.025 4.860 4.740 0.158 0.000 0.262 55 N C -0.306 175.184 175.510 -0.033 0.000 1.202 55 N CA 0.328 53.363 53.050 -0.024 0.000 0.926 55 N CB 0.822 39.294 38.487 -0.026 0.000 1.078 55 N HN 0.575 nan 8.380 nan 0.000 0.454 56 T N -0.510 114.021 114.554 -0.038 0.000 2.902 56 T HA 0.321 4.766 4.350 0.158 0.000 0.283 56 T C 1.660 176.315 174.700 -0.075 0.000 1.009 56 T CA -0.808 61.264 62.100 -0.047 0.000 1.051 56 T CB 0.855 69.703 68.868 -0.032 0.000 0.999 56 T HN 0.364 nan 8.240 nan 0.000 0.474 57 I N 1.522 122.033 120.570 -0.100 0.000 2.248 57 I HA -0.217 4.048 4.170 0.158 0.000 0.248 57 I C 2.337 178.382 176.117 -0.120 0.000 1.107 57 I CA 1.352 62.558 61.300 -0.157 0.000 1.373 57 I CB -0.215 37.685 38.000 -0.166 0.000 1.055 57 I HN 0.674 nan 8.210 nan 0.000 0.418 58 M N -0.048 119.506 119.600 -0.077 0.000 2.077 58 M HA -0.190 4.385 4.480 0.158 0.000 0.261 58 M C 2.154 178.422 176.300 -0.053 0.000 1.070 58 M CA 1.826 57.091 55.300 -0.059 0.000 1.125 58 M CB -1.228 31.348 32.600 -0.041 0.000 1.339 58 M HN 0.216 nan 8.290 nan 0.000 0.409 59 E N -0.125 120.046 120.200 -0.047 0.000 2.118 59 E HA -0.175 4.271 4.350 0.158 0.000 0.195 59 E C 1.917 178.489 176.600 -0.047 0.000 0.992 59 E CA 1.321 57.697 56.400 -0.040 0.000 0.804 59 E CB -0.231 29.449 29.700 -0.033 0.000 0.741 59 E HN 0.496 nan 8.360 nan 0.000 0.458 60 M N -0.176 119.385 119.600 -0.066 0.000 2.514 60 M HA 0.122 4.697 4.480 0.158 0.000 0.258 60 M C 2.172 178.424 176.300 -0.080 0.000 1.119 60 M CA 0.451 55.708 55.300 -0.072 0.000 1.111 60 M CB 0.327 32.873 32.600 -0.091 0.000 1.390 60 M HN 0.112 nan 8.290 nan 0.000 0.475 61 A N 0.497 123.264 122.820 -0.089 0.000 1.970 61 A HA 0.146 4.561 4.320 0.158 0.000 0.216 61 A C 2.331 179.888 177.584 -0.045 0.000 1.170 61 A CA 1.445 53.437 52.037 -0.075 0.000 0.645 61 A CB -0.537 18.417 19.000 -0.077 0.000 0.816 61 A HN 0.431 nan 8.150 nan 0.000 0.447 62 A N -0.290 122.506 122.820 -0.040 0.000 1.969 62 A HA -0.090 4.325 4.320 0.158 0.000 0.218 62 A C 1.935 179.506 177.584 -0.022 0.000 1.169 62 A CA 1.623 53.644 52.037 -0.027 0.000 0.635 62 A CB -0.296 18.689 19.000 -0.025 0.000 0.810 62 A HN 0.396 nan 8.150 nan 0.000 0.445 63 E N 0.044 120.228 120.200 -0.026 0.000 2.028 63 E HA -0.059 4.386 4.350 0.158 0.000 0.191 63 E C 2.212 178.802 176.600 -0.016 0.000 0.988 63 E CA 1.411 57.799 56.400 -0.020 0.000 0.799 63 E CB -0.659 29.028 29.700 -0.023 0.000 0.755 63 E HN 0.531 nan 8.360 nan 0.000 0.447 64 A N -0.443 122.365 122.820 -0.020 0.000 2.167 64 A HA 0.265 4.680 4.320 0.158 0.000 0.214 64 A C 1.736 179.316 177.584 -0.007 0.000 1.151 64 A CA 1.614 53.644 52.037 -0.012 0.000 0.735 64 A CB -0.214 18.776 19.000 -0.015 0.000 0.802 64 A HN 0.324 nan 8.150 nan 0.000 0.467 65 G N -1.113 107.681 108.800 -0.010 0.000 4.365 65 G HA2 -0.257 3.798 3.960 0.158 0.000 0.214 65 G HA3 -0.257 3.798 3.960 0.158 0.000 0.214 65 G C 0.796 175.693 174.900 -0.005 0.000 1.450 65 G CA 0.966 46.062 45.100 -0.005 0.000 0.937 65 G HN 1.716 nan 8.290 nan 0.000 0.625 66 T N -2.046 112.508 114.554 0.001 0.000 2.883 66 T HA 0.701 5.146 4.350 0.158 0.000 0.284 66 T C 1.679 176.381 174.700 0.004 0.000 1.041 66 T CA 1.152 63.255 62.100 0.006 0.000 1.007 66 T CB 1.571 70.452 68.868 0.022 0.000 1.220 66 T HN 1.541 nan 8.240 nan 0.000 0.552 67 V N -0.936 118.990 119.914 0.019 0.000 2.548 67 V HA 0.060 4.275 4.120 0.158 0.000 0.249 67 V C 2.244 178.426 176.094 0.146 0.000 1.055 67 V CA 1.554 63.870 62.300 0.027 0.000 1.065 67 V CB -1.436 30.433 31.823 0.077 0.000 0.681 67 V HN 0.817 nan 8.190 nan 0.000 0.462 68 E N 1.030 121.317 120.200 0.146 0.000 2.268 68 E HA -0.116 4.329 4.350 0.158 0.000 0.195 68 E C 1.588 178.271 176.600 0.137 0.000 0.995 68 E CA 1.158 57.657 56.400 0.164 0.000 0.836 68 E CB -0.427 29.328 29.700 0.093 0.000 0.763 68 E HN 0.677 nan 8.360 nan 0.000 0.491 69 D N 0.031 120.483 120.400 0.088 0.000 2.358 69 D HA -0.017 4.718 4.640 0.158 0.000 0.241 69 D C -0.056 176.280 176.300 0.059 0.000 1.094 69 D CA 0.484 54.520 54.000 0.059 0.000 0.907 69 D CB 0.117 40.934 40.800 0.029 0.000 0.893 69 D HN 0.197 nan 8.370 nan 0.000 0.528 70 L N 0.479 121.765 121.223 0.105 0.000 2.365 70 L HA 0.398 4.833 4.340 0.158 0.000 0.273 70 L C 0.006 177.040 176.870 0.273 0.000 1.000 70 L CA -0.824 54.069 54.840 0.089 0.000 0.819 70 L CB 2.318 44.304 42.059 -0.121 0.000 1.284 70 L HN -0.351 nan 8.230 nan 0.000 0.418 71 E N 0.805 121.121 120.200 0.193 0.000 2.195 71 E HA 0.276 4.721 4.350 0.158 0.000 0.271 71 E C 0.258 176.992 176.600 0.223 0.000 0.923 71 E CA -0.669 55.860 56.400 0.214 0.000 0.790 71 E CB 1.978 31.738 29.700 0.101 0.000 1.155 71 E HN 0.366 nan 8.360 nan 0.000 0.402 72 L N 2.549 123.913 121.223 0.234 0.000 2.270 72 L HA -0.209 4.226 4.340 0.158 0.000 0.217 72 L C 1.176 178.106 176.870 0.099 0.000 1.107 72 L CA 1.699 56.654 54.840 0.193 0.000 0.772 72 L CB -0.244 41.872 42.059 0.094 0.000 0.902 72 L HN 0.604 nan 8.230 nan 0.000 0.439 73 E N -0.176 120.065 120.200 0.068 0.000 2.085 73 E HA -0.216 4.229 4.350 0.158 0.000 0.194 73 E C 1.518 178.136 176.600 0.031 0.000 0.994 73 E CA 1.664 58.088 56.400 0.039 0.000 0.801 73 E CB -0.245 29.472 29.700 0.029 0.000 0.743 73 E HN 0.750 nan 8.360 nan 0.000 0.453 74 D N -1.282 119.136 120.400 0.030 0.000 2.369 74 D HA 0.018 4.753 4.640 0.158 0.000 0.211 74 D C 1.340 177.637 176.300 -0.005 0.000 1.077 74 D CA -0.022 53.984 54.000 0.010 0.000 0.842 74 D CB 0.108 40.909 40.800 0.001 0.000 0.947 74 D HN 0.030 nan 8.370 nan 0.000 0.509 75 V N 0.083 120.001 119.914 0.007 0.000 2.426 75 V HA 0.101 4.316 4.120 0.158 0.000 0.242 75 V C 0.530 176.628 176.094 0.007 0.000 1.036 75 V CA 0.458 62.744 62.300 -0.023 0.000 1.044 75 V CB -0.016 31.788 31.823 -0.031 0.000 0.688 75 V HN 0.191 nan 8.190 nan 0.000 0.462 76 L N 1.809 123.055 121.223 0.039 0.000 2.276 76 L HA 0.486 4.921 4.340 0.158 0.000 0.286 76 L C -0.166 176.713 176.870 0.015 0.000 1.024 76 L CA 0.086 54.941 54.840 0.024 0.000 0.826 76 L CB 0.430 42.507 42.059 0.029 0.000 1.211 76 L HN -0.030 nan 8.230 nan 0.000 0.422 77 K N 3.574 123.979 120.400 0.008 0.000 2.245 77 K HA 0.925 5.340 4.320 0.158 0.000 0.234 77 K C -0.957 175.649 176.600 0.011 0.000 1.021 77 K CA -0.701 55.593 56.287 0.011 0.000 0.898 77 K CB 1.867 34.376 32.500 0.013 0.000 1.163 77 K HN 0.615 nan 8.250 nan 0.000 0.459 78 A N -0.284 122.547 122.820 0.019 0.000 2.486 78 A HA 0.764 5.180 4.320 0.158 0.000 0.300 78 A C -0.296 177.314 177.584 0.043 0.000 1.048 78 A CA -0.128 51.922 52.037 0.022 0.000 0.696 78 A CB 1.904 20.912 19.000 0.013 0.000 1.278 78 A HN 0.664 nan 8.150 nan 0.000 0.405 79 G N -0.700 108.135 108.800 0.058 0.000 3.195 79 G HA2 0.458 4.513 3.960 0.158 0.000 0.217 79 G HA3 0.458 4.513 3.960 0.158 0.000 0.217 79 G C -0.643 174.339 174.900 0.137 0.000 1.166 79 G CA -0.587 44.582 45.100 0.114 0.000 0.812 79 G HN 1.155 nan 8.290 nan 0.000 0.617 80 Y N 1.709 122.040 120.300 0.052 0.000 2.805 80 Y HA 0.208 4.850 4.550 0.153 0.000 0.390 80 Y C 1.429 177.333 175.900 0.008 0.000 1.359 80 Y CA 1.767 59.890 58.100 0.039 0.000 1.748 80 Y CB -0.341 38.130 38.460 0.017 0.000 1.211 80 Y HN 1.429 nan 8.280 nan 0.000 0.500 81 G N 3.341 111.924 108.800 -0.362 0.000 2.132 81 G HA2 -0.130 3.925 3.960 0.158 0.000 0.234 81 G HA3 -0.130 3.925 3.960 0.158 0.000 0.234 81 G C 0.669 175.490 174.900 -0.132 0.000 0.989 81 G CA 0.237 45.136 45.100 -0.336 0.000 0.676 81 G HN 2.030 nan 8.290 nan 0.000 0.522 82 G N -1.723 107.036 108.800 -0.068 0.000 2.338 82 G HA2 0.034 4.089 3.960 0.158 0.000 0.296 82 G HA3 0.034 4.089 3.960 0.158 0.000 0.296 82 G C 0.300 175.192 174.900 -0.013 0.000 1.040 82 G CA 0.458 45.542 45.100 -0.027 0.000 1.004 82 G HN 1.610 nan 8.290 nan 0.000 0.509 83 V N 0.690 120.602 119.914 -0.003 0.000 2.385 83 V HA 0.252 4.467 4.120 0.158 0.000 0.269 83 V C 0.989 177.090 176.094 0.011 0.000 1.043 83 V CA -0.325 61.982 62.300 0.012 0.000 0.906 83 V CB 1.139 32.976 31.823 0.022 0.000 0.995 83 V HN 0.455 nan 8.190 nan 0.000 0.467 84 K N 3.528 123.931 120.400 0.006 0.000 2.295 84 K HA 0.433 4.848 4.320 0.158 0.000 0.270 84 K C -0.649 175.946 176.600 -0.009 0.000 1.011 84 K CA -0.186 56.097 56.287 -0.006 0.000 0.953 84 K CB 0.616 33.102 32.500 -0.023 0.000 0.956 84 K HN 0.644 nan 8.250 nan 0.000 0.477 85 C N 2.872 122.167 119.300 -0.010 0.000 2.571 85 C HA 0.357 4.912 4.460 0.158 0.000 0.343 85 C C -0.622 174.362 174.990 -0.010 0.000 1.082 85 C CA -0.974 58.038 59.018 -0.011 0.000 1.339 85 C CB 0.401 28.137 27.740 -0.007 0.000 1.893 85 C HN 0.488 nan 8.230 nan 0.000 0.445 86 V N 2.165 122.072 119.914 -0.012 0.000 2.715 86 V HA 0.674 4.889 4.120 0.158 0.000 0.310 86 V C -0.495 175.600 176.094 0.002 0.000 1.054 86 V CA -0.550 61.748 62.300 -0.004 0.000 0.928 86 V CB 2.189 34.016 31.823 0.006 0.000 1.007 86 V HN 0.756 nan 8.190 nan 0.000 0.437 87 E N 0.986 121.184 120.200 -0.004 0.000 2.185 87 E HA 0.454 4.899 4.350 0.158 0.000 0.261 87 E C 0.481 177.079 176.600 -0.005 0.000 0.879 87 E CA -0.133 56.268 56.400 0.001 0.000 0.756 87 E CB 2.037 31.733 29.700 -0.007 0.000 1.152 87 E HN 0.587 nan 8.360 nan 0.000 0.416 88 S N 2.683 118.391 115.700 0.013 0.000 2.368 88 S HA 0.167 4.732 4.470 0.158 0.000 0.225 88 S C 0.740 175.330 174.600 -0.018 0.000 1.030 88 S CA 1.006 59.209 58.200 0.005 0.000 0.999 88 S CB -0.507 62.706 63.200 0.021 0.000 0.844 88 S HN 0.940 nan 8.310 nan 0.000 0.459 89 G N -0.360 108.433 108.800 -0.011 0.000 2.663 89 G HA2 0.221 4.276 3.960 0.158 0.000 0.686 89 G HA3 0.221 4.276 3.960 0.158 0.000 0.686 89 G C -0.176 174.713 174.900 -0.017 0.000 1.246 89 G CA -0.778 44.312 45.100 -0.016 0.000 0.795 89 G HN 0.663 nan 8.290 nan 0.000 0.627 90 G N 1.037 109.830 108.800 -0.010 0.000 2.476 90 G HA2 0.807 4.862 3.960 0.158 0.000 0.286 90 G HA3 0.807 4.862 3.960 0.158 0.000 0.286 90 G C -1.513 173.376 174.900 -0.019 0.000 1.177 90 G CA -0.451 44.645 45.100 -0.007 0.000 0.870 90 G HN 0.740 nan 8.290 nan 0.000 0.528 91 P HA 0.090 nan 4.420 nan 0.000 0.271 91 P C -0.072 177.222 177.300 -0.010 0.000 1.218 91 P CA -0.294 62.792 63.100 -0.024 0.000 0.780 91 P CB 1.078 32.760 31.700 -0.030 0.000 0.901 92 E N 3.861 124.054 120.200 -0.011 0.000 2.498 92 E HA 0.011 4.456 4.350 0.158 0.000 0.252 92 E C -1.667 174.934 176.600 0.002 0.000 1.025 92 E CA -1.462 54.935 56.400 -0.005 0.000 0.938 92 E CB 0.026 29.723 29.700 -0.006 0.000 0.947 92 E HN 0.284 nan 8.360 nan 0.000 0.478 93 P HA -0.032 nan 4.420 nan 0.000 0.265 93 P C 0.591 177.898 177.300 0.012 0.000 1.193 93 P CA 0.868 63.975 63.100 0.013 0.000 0.765 93 P CB 0.673 32.381 31.700 0.013 0.000 0.823 94 G N 1.421 110.231 108.800 0.017 0.000 2.184 94 G HA2 -0.284 3.771 3.960 0.158 0.000 0.264 94 G HA3 -0.284 3.771 3.960 0.158 0.000 0.264 94 G C 0.455 175.362 174.900 0.013 0.000 0.975 94 G CA 0.217 45.326 45.100 0.016 0.000 0.642 94 G HN 0.547 nan 8.290 nan 0.000 0.536 95 V N -0.570 119.349 119.914 0.009 0.000 3.141 95 V HA 0.599 4.814 4.120 0.158 0.000 0.225 95 V C 1.778 177.873 176.094 0.002 0.000 1.352 95 V CA 1.779 64.082 62.300 0.006 0.000 1.316 95 V CB 0.233 32.058 31.823 0.003 0.000 1.126 95 V HN 0.953 nan 8.190 nan 0.000 0.493 96 G N -0.599 108.199 108.800 -0.003 0.000 2.562 96 G HA2 0.350 4.405 3.960 0.158 0.000 0.275 96 G HA3 0.350 4.405 3.960 0.158 0.000 0.275 96 G C -0.425 174.464 174.900 -0.018 0.000 1.196 96 G CA 0.253 45.346 45.100 -0.012 0.000 0.908 96 G HN 0.438 nan 8.290 nan 0.000 0.524 97 C N 0.597 119.878 119.300 -0.032 0.000 2.463 97 C HA 0.576 5.131 4.460 0.158 0.000 0.380 97 C C 1.949 176.877 174.990 -0.103 0.000 1.264 97 C CA 0.164 59.151 59.018 -0.053 0.000 2.161 97 C CB 0.491 28.201 27.740 -0.050 0.000 2.515 97 C HN 0.916 nan 8.230 nan 0.000 0.565 98 A N 3.967 126.679 122.820 -0.180 0.000 1.969 98 A HA 0.101 4.516 4.320 0.158 0.000 0.218 98 A C 2.154 179.545 177.584 -0.320 0.000 1.169 98 A CA 1.927 53.779 52.037 -0.307 0.000 0.635 98 A CB -1.112 17.490 19.000 -0.663 0.000 0.810 98 A HN 1.307 nan 8.150 nan 0.000 0.445 99 G N -0.509 108.113 108.800 -0.296 0.000 2.442 99 G HA2 -0.276 3.779 3.960 0.158 0.000 0.219 99 G HA3 -0.276 3.779 3.960 0.158 0.000 0.219 99 G C 1.704 176.525 174.900 -0.132 0.000 1.141 99 G CA 1.050 46.020 45.100 -0.216 0.000 0.763 99 G HN 0.540 nan 8.290 nan 0.000 0.554 100 R N 0.264 120.704 120.500 -0.099 0.000 2.235 100 R HA 0.043 4.478 4.340 0.158 0.000 0.213 100 R C 2.652 178.921 176.300 -0.050 0.000 1.059 100 R CA 0.963 57.027 56.100 -0.060 0.000 0.997 100 R CB -0.352 29.922 30.300 -0.043 0.000 0.884 100 R HN 0.335 nan 8.270 nan 0.000 0.462 101 G N -0.568 108.190 108.800 -0.069 0.000 2.408 101 G HA2 -0.167 3.888 3.960 0.158 0.000 0.217 101 G HA3 -0.167 3.888 3.960 0.158 0.000 0.217 101 G C 1.246 176.128 174.900 -0.030 0.000 1.150 101 G CA 0.606 45.675 45.100 -0.051 0.000 0.776 101 G HN 0.192 nan 8.290 nan 0.000 0.542 102 V N 1.961 121.846 119.914 -0.048 0.000 2.453 102 V HA -0.100 4.115 4.120 0.158 0.000 0.247 102 V C 2.765 178.865 176.094 0.011 0.000 1.048 102 V CA 1.560 63.852 62.300 -0.014 0.000 1.049 102 V CB -0.382 31.404 31.823 -0.062 0.000 0.672 102 V HN 0.542 nan 8.190 nan 0.000 0.457 103 I N -1.248 119.315 120.570 -0.011 0.000 2.252 103 I HA -0.155 4.111 4.170 0.158 0.000 0.245 103 I C 2.422 178.569 176.117 0.050 0.000 1.102 103 I CA 1.656 62.962 61.300 0.011 0.000 1.385 103 I CB -1.461 36.535 38.000 -0.007 0.000 1.064 103 I HN 0.137 nan 8.210 nan 0.000 0.414 104 T N 1.291 115.868 114.554 0.038 0.000 2.737 104 T HA -0.204 4.241 4.350 0.158 0.000 0.269 104 T C 2.048 176.815 174.700 0.111 0.000 1.040 104 T CA 1.969 64.105 62.100 0.060 0.000 1.142 104 T CB -0.304 68.574 68.868 0.017 0.000 0.861 104 T HN 0.601 nan 8.240 nan 0.000 0.456 105 A N 0.459 123.338 122.820 0.099 0.000 1.930 105 A HA 0.130 4.545 4.320 0.158 0.000 0.215 105 A C 2.224 179.950 177.584 0.236 0.000 1.176 105 A CA 0.818 52.943 52.037 0.146 0.000 0.632 105 A CB -0.462 18.602 19.000 0.108 0.000 0.819 105 A HN 0.531 nan 8.150 nan 0.000 0.445 106 I N -0.140 120.568 120.570 0.230 0.000 2.353 106 I HA -0.217 4.048 4.170 0.158 0.000 0.248 106 I C 2.235 178.524 176.117 0.287 0.000 1.119 106 I CA 1.097 62.591 61.300 0.323 0.000 1.417 106 I CB -0.476 37.673 38.000 0.248 0.000 1.078 106 I HN 0.409 nan 8.210 nan 0.000 0.421 107 N N 0.603 119.417 118.700 0.190 0.000 2.120 107 N HA -0.218 4.617 4.740 0.158 0.000 0.188 107 N C 1.924 177.531 175.510 0.162 0.000 1.024 107 N CA 1.123 54.260 53.050 0.144 0.000 0.852 107 N CB -0.113 38.438 38.487 0.107 0.000 1.003 107 N HN 0.214 nan 8.380 nan 0.000 0.424 108 F N 1.616 121.606 119.950 0.067 0.000 2.293 108 F HA -0.009 4.609 4.527 0.152 0.000 0.300 108 F C 1.726 177.555 175.800 0.049 0.000 1.086 108 F CA 0.902 58.930 58.000 0.047 0.000 1.375 108 F CB 0.093 39.110 39.000 0.029 0.000 1.045 108 F HN -0.030 nan 8.300 nan 0.000 0.516 109 L N -0.602 120.711 121.223 0.150 0.000 2.375 109 L HA -0.019 4.416 4.340 0.158 0.000 0.215 109 L C 2.095 179.006 176.870 0.069 0.000 1.108 109 L CA 0.561 55.404 54.840 0.005 0.000 0.830 109 L CB -0.510 41.493 42.059 -0.093 0.000 0.959 109 L HN 0.107 nan 8.230 nan 0.000 0.457 110 E N 0.563 120.902 120.200 0.232 0.000 2.028 110 E HA -0.193 4.252 4.350 0.158 0.000 0.190 110 E C 1.924 178.549 176.600 0.043 0.000 0.984 110 E CA 1.095 57.631 56.400 0.226 0.000 0.800 110 E CB 0.040 29.826 29.700 0.143 0.000 0.758 110 E HN 0.484 nan 8.360 nan 0.000 0.448 111 E N 1.179 121.355 120.200 -0.040 0.000 2.023 111 E HA -0.180 4.265 4.350 0.158 0.000 0.196 111 E C 1.428 177.922 176.600 -0.176 0.000 1.003 111 E CA 1.018 57.353 56.400 -0.109 0.000 0.809 111 E CB -0.018 29.593 29.700 -0.148 0.000 0.755 111 E HN 0.192 nan 8.360 nan 0.000 0.449 112 E N 0.150 120.158 120.200 -0.321 0.000 2.365 112 E HA 0.069 4.514 4.350 0.158 0.000 0.188 112 E C -0.038 176.468 176.600 -0.156 0.000 1.102 112 E CA 0.034 56.267 56.400 -0.279 0.000 0.927 112 E CB 0.046 29.471 29.700 -0.459 0.000 1.073 112 E HN 0.350 nan 8.360 nan 0.000 0.467 113 G N 1.390 110.133 108.800 -0.094 0.000 2.352 113 G HA2 -0.289 3.766 3.960 0.158 0.000 0.283 113 G HA3 -0.289 3.766 3.960 0.158 0.000 0.283 113 G C 0.612 175.485 174.900 -0.045 0.000 0.946 113 G CA 0.390 45.471 45.100 -0.032 0.000 1.317 113 G HN 0.406 nan 8.290 nan 0.000 0.478 114 A N -0.275 122.492 122.820 -0.087 0.000 2.197 114 A HA 0.487 4.902 4.320 0.158 0.000 0.210 114 A C 1.651 179.143 177.584 -0.155 0.000 1.180 114 A CA 1.240 53.188 52.037 -0.147 0.000 0.846 114 A CB 0.149 19.009 19.000 -0.232 0.000 0.884 114 A HN 0.627 nan 8.150 nan 0.000 0.487 115 Y N 1.127 121.419 120.300 -0.012 0.000 2.153 115 Y HA -0.170 4.465 4.550 0.141 0.000 0.289 115 Y C 2.617 178.507 175.900 -0.017 0.000 1.127 115 Y CA 1.578 59.673 58.100 -0.008 0.000 1.131 115 Y CB 0.044 38.505 38.460 0.003 0.000 0.995 115 Y HN 0.554 nan 8.280 nan 0.000 0.505 116 E N 0.437 120.726 120.200 0.149 0.000 2.347 116 E HA -0.116 4.329 4.350 0.158 0.000 0.196 116 E C 0.554 177.172 176.600 0.030 0.000 1.008 116 E CA 0.415 56.855 56.400 0.067 0.000 0.852 116 E CB -0.367 29.360 29.700 0.045 0.000 0.783 116 E HN 0.394 nan 8.360 nan 0.000 0.505 117 D N 1.863 122.274 120.400 0.019 0.000 2.335 117 D HA -0.123 4.612 4.640 0.158 0.000 0.236 117 D C -0.449 175.849 176.300 -0.004 0.000 1.297 117 D CA 0.080 54.079 54.000 -0.002 0.000 0.906 117 D CB 0.636 41.425 40.800 -0.018 0.000 1.164 117 D HN -0.081 nan 8.370 nan 0.000 0.469 118 D N 0.916 121.310 120.400 -0.011 0.000 2.363 118 D HA 0.265 5.000 4.640 0.158 0.000 0.263 118 D C -0.744 175.549 176.300 -0.012 0.000 1.258 118 D CA 0.420 54.413 54.000 -0.013 0.000 0.907 118 D CB -0.169 40.623 40.800 -0.014 0.000 1.107 118 D HN 0.232 nan 8.370 nan 0.000 0.495 119 L N 3.353 124.567 121.223 -0.015 0.000 2.506 119 L HA 0.301 4.736 4.340 0.158 0.000 0.257 119 L C 0.189 177.029 176.870 -0.051 0.000 0.964 119 L CA -0.662 54.171 54.840 -0.011 0.000 0.836 119 L CB 2.355 44.418 42.059 0.007 0.000 1.384 119 L HN 0.335 nan 8.230 nan 0.000 0.410 120 D N 1.328 121.688 120.400 -0.067 0.000 2.514 120 D HA 0.229 4.964 4.640 0.158 0.000 0.249 120 D C -0.602 175.394 176.300 -0.507 0.000 1.036 120 D CA 0.955 54.806 54.000 -0.249 0.000 0.911 120 D CB 1.180 41.876 40.800 -0.173 0.000 1.145 120 D HN 0.110 nan 8.370 nan 0.000 0.495 121 F N 0.628 120.599 119.950 0.035 0.000 2.591 121 F HA 0.355 4.976 4.527 0.157 0.000 0.309 121 F C -0.493 175.290 175.800 -0.029 0.000 1.098 121 F CA -1.007 56.993 58.000 0.000 0.000 0.937 121 F CB 2.523 41.603 39.000 0.132 0.000 1.250 121 F HN -0.418 nan 8.300 nan 0.000 0.447 122 V N 3.049 123.003 119.914 0.067 0.000 2.555 122 V HA 0.485 4.700 4.120 0.158 0.000 0.302 122 V C -1.175 174.706 176.094 -0.356 0.000 1.038 122 V CA -0.890 61.363 62.300 -0.078 0.000 0.887 122 V CB 2.042 33.837 31.823 -0.047 0.000 0.991 122 V HN 0.512 nan 8.190 nan 0.000 0.434 123 F N 3.557 123.416 119.950 -0.151 0.000 2.539 123 F HA 0.577 5.167 4.527 0.104 0.000 0.328 123 F C -0.660 175.038 175.800 -0.169 0.000 1.148 123 F CA -0.623 57.328 58.000 -0.083 0.000 0.940 123 F CB 1.619 40.593 39.000 -0.044 0.000 1.194 123 F HN 0.368 nan 8.300 nan 0.000 0.438 124 Y N 1.591 122.032 120.300 0.235 0.000 2.335 124 Y HA 0.291 4.851 4.550 0.017 0.000 0.339 124 Y C -0.002 175.959 175.900 0.101 0.000 0.987 124 Y CA -0.957 57.228 58.100 0.143 0.000 1.140 124 Y CB 0.926 39.450 38.460 0.106 0.000 1.173 124 Y HN 0.407 nan 8.280 nan 0.000 0.486 125 D N 3.529 124.038 120.400 0.181 0.000 2.411 125 D HA 0.405 5.140 4.640 0.158 0.000 0.225 125 D C -1.197 175.099 176.300 -0.007 0.000 1.156 125 D CA 0.073 54.116 54.000 0.071 0.000 0.874 125 D CB 0.542 41.368 40.800 0.044 0.000 1.034 125 D HN 0.231 nan 8.370 nan 0.000 0.502 126 V N 4.030 123.843 119.914 -0.169 0.000 2.680 126 V HA 0.350 4.566 4.120 0.158 0.000 0.309 126 V C 0.011 175.931 176.094 -0.290 0.000 1.052 126 V CA -1.118 60.990 62.300 -0.319 0.000 0.908 126 V CB 1.821 33.095 31.823 -0.915 0.000 1.001 126 V HN 0.404 nan 8.190 nan 0.000 0.431 127 L N 2.973 124.117 121.223 -0.131 0.000 2.426 127 L HA 0.595 5.030 4.340 0.158 0.000 0.271 127 L C 1.158 177.869 176.870 -0.266 0.000 1.169 127 L CA 1.057 55.770 54.840 -0.211 0.000 0.836 127 L CB 1.370 43.243 42.059 -0.310 0.000 1.112 127 L HN 0.800 nan 8.230 nan 0.000 0.465 128 G N 1.444 110.147 108.800 -0.162 0.000 3.377 128 G HA2 0.015 4.070 3.960 0.158 0.000 0.257 128 G HA3 0.015 4.070 3.960 0.158 0.000 0.257 128 G C 0.710 175.534 174.900 -0.127 0.000 1.038 128 G CA -0.093 44.971 45.100 -0.060 0.000 0.809 128 G HN 0.692 nan 8.290 nan 0.000 0.526 129 D N 0.113 120.385 120.400 -0.214 0.000 2.218 129 D HA -0.050 4.685 4.640 0.158 0.000 0.204 129 D C 0.639 176.865 176.300 -0.122 0.000 0.976 129 D CA 0.943 54.859 54.000 -0.139 0.000 0.853 129 D CB 0.898 41.612 40.800 -0.144 0.000 0.939 129 D HN 0.199 nan 8.370 nan 0.000 0.481 130 V N 0.794 120.570 119.914 -0.229 0.000 2.569 130 V HA 0.189 4.404 4.120 0.158 0.000 0.301 130 V C -0.861 175.197 176.094 -0.060 0.000 1.044 130 V CA -0.658 61.582 62.300 -0.099 0.000 0.874 130 V CB 2.190 33.988 31.823 -0.042 0.000 1.002 130 V HN -0.252 nan 8.190 nan 0.000 0.424 131 V N 7.445 127.365 119.914 0.010 0.000 2.174 131 V HA 0.281 4.496 4.120 0.158 0.000 0.259 131 V C 0.619 176.775 176.094 0.104 0.000 1.261 131 V CA -0.177 62.161 62.300 0.063 0.000 1.137 131 V CB -0.405 31.412 31.823 -0.010 0.000 1.290 131 V HN 1.009 nan 8.190 nan 0.000 0.486 132 C N 1.089 120.503 119.300 0.191 0.000 2.451 132 C HA 0.852 5.407 4.460 0.158 0.000 0.391 132 C C 2.019 177.121 174.990 0.187 0.000 1.286 132 C CA 0.094 59.215 59.018 0.172 0.000 1.935 132 C CB 1.138 28.991 27.740 0.189 0.000 2.188 132 C HN 0.657 nan 8.230 nan 0.000 0.523 133 G N 0.104 108.987 108.800 0.139 0.000 2.509 133 G HA2 0.210 4.265 3.960 0.158 0.000 0.218 133 G HA3 0.210 4.265 3.960 0.158 0.000 0.218 133 G C 1.318 176.267 174.900 0.083 0.000 1.124 133 G CA 1.017 46.194 45.100 0.129 0.000 0.776 133 G HN 1.263 nan 8.290 nan 0.000 0.547 134 G N 0.828 109.668 108.800 0.067 0.000 2.484 134 G HA2 -0.157 3.898 3.960 0.158 0.000 0.215 134 G HA3 -0.157 3.898 3.960 0.158 0.000 0.215 134 G C 1.450 176.254 174.900 -0.160 0.000 1.219 134 G CA 0.612 45.666 45.100 -0.076 0.000 0.791 134 G HN 0.359 nan 8.290 nan 0.000 0.550 135 F N 1.512 121.504 119.950 0.070 0.000 2.502 135 F HA 0.263 4.861 4.527 0.118 0.000 0.298 135 F C 2.712 178.624 175.800 0.185 0.000 1.111 135 F CA 0.536 58.596 58.000 0.100 0.000 1.445 135 F CB 0.225 39.295 39.000 0.116 0.000 1.081 135 F HN 0.218 nan 8.300 nan 0.000 0.558 136 A N -0.545 122.444 122.820 0.282 0.000 2.276 136 A HA 0.012 4.427 4.320 0.158 0.000 0.212 136 A C 1.927 179.536 177.584 0.042 0.000 1.230 136 A CA 0.163 52.321 52.037 0.202 0.000 0.844 136 A CB -0.671 18.450 19.000 0.202 0.000 0.860 136 A HN 0.287 nan 8.150 nan 0.000 0.486 137 M N 1.212 120.811 119.600 -0.001 0.000 2.082 137 M HA -0.090 4.485 4.480 0.158 0.000 0.258 137 M C -1.100 175.109 176.300 -0.152 0.000 1.071 137 M CA 2.082 57.325 55.300 -0.094 0.000 1.103 137 M CB -1.107 31.433 32.600 -0.100 0.000 1.307 137 M HN 0.153 nan 8.290 nan 0.000 0.409 138 P HA -0.115 nan 4.420 nan 0.000 0.225 138 P C 1.253 178.429 177.300 -0.207 0.000 1.148 138 P CA 1.014 63.938 63.100 -0.294 0.000 0.779 138 P CB -0.254 31.133 31.700 -0.523 0.000 0.780 139 I N -0.805 119.670 120.570 -0.158 0.000 2.270 139 I HA -0.046 4.219 4.170 0.158 0.000 0.239 139 I C 2.493 178.368 176.117 -0.403 0.000 1.080 139 I CA 1.205 62.383 61.300 -0.204 0.000 1.383 139 I CB -1.381 36.540 38.000 -0.132 0.000 1.097 139 I HN -0.048 nan 8.210 nan 0.000 0.420 140 R N 1.057 121.188 120.500 -0.616 0.000 2.120 140 R HA -0.136 4.299 4.340 0.158 0.000 0.234 140 R C 0.946 176.982 176.300 -0.441 0.000 1.123 140 R CA 1.218 56.785 56.100 -0.888 0.000 0.975 140 R CB 0.158 29.990 30.300 -0.781 0.000 0.866 140 R HN 0.197 nan 8.270 nan 0.000 0.446 141 E N 0.734 120.761 120.200 -0.289 0.000 2.370 141 E HA 0.006 4.451 4.350 0.158 0.000 0.194 141 E C -0.443 176.057 176.600 -0.168 0.000 1.057 141 E CA -0.210 56.074 56.400 -0.194 0.000 1.011 141 E CB -0.220 29.389 29.700 -0.151 0.000 1.132 141 E HN 0.297 nan 8.360 nan 0.000 0.450 142 N N 1.729 120.321 118.700 -0.179 0.000 2.701 142 N HA -0.221 4.614 4.740 0.158 0.000 0.252 142 N C 0.663 176.103 175.510 -0.118 0.000 1.002 142 N CA 0.389 53.359 53.050 -0.132 0.000 0.758 142 N CB -0.159 38.268 38.487 -0.100 0.000 0.937 142 N HN 0.103 nan 8.380 nan 0.000 0.538 143 K N -0.654 119.659 120.400 -0.146 0.000 2.361 143 K HA 0.162 4.577 4.320 0.158 0.000 0.196 143 K C 0.465 177.056 176.600 -0.016 0.000 1.039 143 K CA 0.547 56.761 56.287 -0.122 0.000 1.001 143 K CB 0.552 32.933 32.500 -0.199 0.000 0.795 143 K HN 0.383 nan 8.250 nan 0.000 0.495 144 A N 1.626 124.419 122.820 -0.044 0.000 2.357 144 A HA 0.318 4.733 4.320 0.158 0.000 0.295 144 A C 0.396 177.991 177.584 0.019 0.000 1.121 144 A CA -0.600 51.477 52.037 0.067 0.000 0.742 144 A CB 1.014 20.070 19.000 0.094 0.000 1.181 144 A HN -0.031 nan 8.150 nan 0.000 0.454 145 Q N 1.247 121.066 119.800 0.031 0.000 2.391 145 Q HA 0.119 4.554 4.340 0.158 0.000 0.211 145 Q C -0.377 175.620 176.000 -0.006 0.000 0.908 145 Q CA 0.792 56.597 55.803 0.004 0.000 0.920 145 Q CB 0.503 29.246 28.738 0.007 0.000 1.056 145 Q HN 0.827 nan 8.270 nan 0.000 0.523 146 E N 1.089 121.303 120.200 0.023 0.000 2.102 146 E HA 0.419 4.864 4.350 0.158 0.000 0.263 146 E C -1.075 175.474 176.600 -0.085 0.000 0.894 146 E CA -0.398 55.980 56.400 -0.037 0.000 0.746 146 E CB 1.193 30.973 29.700 0.133 0.000 1.129 146 E HN 0.021 nan 8.360 nan 0.000 0.416 147 I N 3.452 123.873 120.570 -0.249 0.000 2.339 147 I HA 0.205 4.470 4.170 0.158 0.000 0.290 147 I C -0.984 174.898 176.117 -0.391 0.000 0.994 147 I CA -0.360 60.849 61.300 -0.151 0.000 1.191 147 I CB 0.421 38.345 38.000 -0.128 0.000 1.343 147 I HN 0.389 nan 8.210 nan 0.000 0.458 148 Y N 6.426 126.822 120.300 0.161 0.000 2.335 148 Y HA 0.589 5.225 4.550 0.144 0.000 0.338 148 Y C -0.004 175.982 175.900 0.143 0.000 0.977 148 Y CA -0.730 57.451 58.100 0.135 0.000 1.114 148 Y CB 1.194 39.743 38.460 0.148 0.000 1.182 148 Y HN 0.330 nan 8.280 nan 0.000 0.463 149 I N 4.254 124.940 120.570 0.193 0.000 2.336 149 I HA 0.325 4.590 4.170 0.158 0.000 0.292 149 I C -0.625 175.569 176.117 0.129 0.000 0.991 149 I CA -0.948 60.443 61.300 0.152 0.000 1.227 149 I CB 1.103 39.149 38.000 0.077 0.000 1.366 149 I HN 0.259 nan 8.210 nan 0.000 0.466 150 V N 6.076 126.057 119.914 0.112 0.000 2.465 150 V HA 0.395 4.610 4.120 0.158 0.000 0.279 150 V C 0.227 176.344 176.094 0.038 0.000 1.045 150 V CA -0.292 62.046 62.300 0.064 0.000 0.938 150 V CB 0.872 32.723 31.823 0.047 0.000 0.986 150 V HN 1.046 nan 8.190 nan 0.000 0.467 151 C N 2.292 121.601 119.300 0.014 0.000 3.311 151 C HA 1.019 5.574 4.460 0.158 0.000 0.366 151 C C -0.091 174.884 174.990 -0.025 0.000 1.694 151 C CA -0.347 58.673 59.018 0.003 0.000 1.244 151 C CB 1.405 29.153 27.740 0.013 0.000 2.038 151 C HN 0.956 nan 8.230 nan 0.000 0.436 152 S N -1.109 114.581 115.700 -0.017 0.000 2.656 152 S HA 0.700 5.265 4.470 0.158 0.000 0.273 152 S C -0.329 174.267 174.600 -0.008 0.000 1.168 152 S CA 0.213 58.398 58.200 -0.026 0.000 0.817 152 S CB 0.805 63.987 63.200 -0.029 0.000 1.146 152 S HN 2.276 nan 8.310 nan 0.000 0.475 153 G N 0.603 109.402 108.800 -0.002 0.000 2.821 153 G HA2 0.475 4.530 3.960 0.158 0.000 0.289 153 G HA3 0.475 4.530 3.960 0.158 0.000 0.289 153 G C -0.202 174.706 174.900 0.014 0.000 0.771 153 G CA 0.020 45.121 45.100 0.002 0.000 1.908 153 G HN 0.722 nan 8.290 nan 0.000 0.539 154 E N 2.535 122.744 120.200 0.015 0.000 2.431 154 E HA 0.069 4.514 4.350 0.158 0.000 0.287 154 E C 0.635 177.252 176.600 0.028 0.000 1.032 154 E CA -0.775 55.637 56.400 0.020 0.000 0.839 154 E CB 1.173 30.882 29.700 0.015 0.000 1.218 154 E HN 0.112 nan 8.360 nan 0.000 0.424 155 M N 3.878 123.494 119.600 0.026 0.000 2.399 155 M HA -0.171 4.404 4.480 0.158 0.000 0.263 155 M C 1.591 177.928 176.300 0.062 0.000 1.067 155 M CA 2.264 57.583 55.300 0.031 0.000 1.084 155 M CB -0.618 31.980 32.600 -0.002 0.000 1.252 155 M HN 0.733 nan 8.290 nan 0.000 0.454 156 M N -0.120 119.507 119.600 0.045 0.000 2.192 156 M HA -0.174 4.401 4.480 0.158 0.000 0.259 156 M C 2.224 178.598 176.300 0.123 0.000 1.071 156 M CA 1.941 57.296 55.300 0.092 0.000 1.082 156 M CB -2.141 30.487 32.600 0.047 0.000 1.373 156 M HN 0.560 nan 8.290 nan 0.000 0.408 157 A N -0.391 122.473 122.820 0.073 0.000 1.897 157 A HA -0.102 4.313 4.320 0.158 0.000 0.215 157 A C 2.227 179.847 177.584 0.060 0.000 1.181 157 A CA 1.345 53.414 52.037 0.053 0.000 0.620 157 A CB -0.438 18.578 19.000 0.027 0.000 0.821 157 A HN 0.468 nan 8.150 nan 0.000 0.443 158 M N -2.364 117.278 119.600 0.070 0.000 2.200 158 M HA -0.060 4.515 4.480 0.158 0.000 0.265 158 M C 2.185 178.547 176.300 0.103 0.000 1.066 158 M CA 1.619 56.959 55.300 0.066 0.000 1.127 158 M CB -0.440 32.196 32.600 0.060 0.000 1.379 158 M HN 0.616 nan 8.290 nan 0.000 0.420 159 Y N 1.018 121.318 120.300 0.000 0.000 2.128 159 Y HA -0.317 4.329 4.550 0.160 0.000 0.284 159 Y C 2.422 178.322 175.900 0.000 0.000 1.154 159 Y CA 1.727 59.828 58.100 0.000 0.000 1.149 159 Y CB -0.170 38.289 38.460 -0.001 0.000 0.976 159 Y HN 0.194 nan 8.280 nan 0.000 0.505 160 A N 0.707 123.527 122.820 -0.001 0.000 1.873 160 A HA -0.256 4.160 4.320 0.158 0.000 0.218 160 A C 2.395 179.922 177.584 -0.095 0.000 1.193 160 A CA 2.239 54.227 52.037 -0.082 0.000 0.629 160 A CB -1.652 17.357 19.000 0.014 0.000 0.826 160 A HN 0.658 nan 8.150 nan 0.000 0.447 161 A N -0.130 122.667 122.820 -0.038 0.000 1.940 161 A HA -0.248 4.167 4.320 0.158 0.000 0.219 161 A C 2.074 179.616 177.584 -0.069 0.000 1.176 161 A CA 1.865 53.883 52.037 -0.031 0.000 0.631 161 A CB -0.793 18.206 19.000 -0.002 0.000 0.814 161 A HN 0.729 nan 8.150 nan 0.000 0.446 162 N N -0.363 118.281 118.700 -0.094 0.000 2.216 162 N HA -0.126 4.709 4.740 0.158 0.000 0.183 162 N C 1.554 176.968 175.510 -0.161 0.000 1.017 162 N CA 1.244 54.230 53.050 -0.107 0.000 0.861 162 N CB -0.263 38.176 38.487 -0.079 0.000 0.986 162 N HN 0.621 nan 8.380 nan 0.000 0.428 163 N N 0.597 119.143 118.700 -0.258 0.000 2.270 163 N HA -0.048 4.787 4.740 0.158 0.000 0.181 163 N C 1.871 177.284 175.510 -0.162 0.000 1.016 163 N CA 0.568 53.465 53.050 -0.256 0.000 0.870 163 N CB 0.102 38.351 38.487 -0.397 0.000 0.979 163 N HN 0.289 nan 8.380 nan 0.000 0.431 164 I N 0.856 121.340 120.570 -0.142 0.000 2.226 164 I HA -0.221 4.044 4.170 0.158 0.000 0.245 164 I C 2.247 178.273 176.117 -0.152 0.000 1.100 164 I CA 0.866 62.077 61.300 -0.148 0.000 1.374 164 I CB -0.168 37.751 38.000 -0.134 0.000 1.057 164 I HN 0.011 nan 8.210 nan 0.000 0.413 165 S N 0.639 116.265 115.700 -0.123 0.000 2.368 165 S HA -0.183 4.382 4.470 0.158 0.000 0.225 165 S C 1.927 176.469 174.600 -0.097 0.000 1.030 165 S CA 1.266 59.404 58.200 -0.102 0.000 0.999 165 S CB -0.218 62.934 63.200 -0.079 0.000 0.844 165 S HN 0.384 nan 8.310 nan 0.000 0.459 166 K N 0.626 120.966 120.400 -0.102 0.000 2.152 166 K HA -0.065 4.350 4.320 0.158 0.000 0.206 166 K C 2.269 178.804 176.600 -0.108 0.000 1.048 166 K CA 1.136 57.365 56.287 -0.097 0.000 0.933 166 K CB -0.411 32.030 32.500 -0.098 0.000 0.721 166 K HN 0.445 nan 8.250 nan 0.000 0.447 167 G N 1.163 109.901 108.800 -0.103 0.000 2.430 167 G HA2 -0.159 3.896 3.960 0.158 0.000 0.216 167 G HA3 -0.159 3.896 3.960 0.158 0.000 0.216 167 G C 1.473 176.344 174.900 -0.048 0.000 1.146 167 G CA 0.218 45.267 45.100 -0.086 0.000 0.793 167 G HN 0.115 nan 8.290 nan 0.000 0.537 168 I N 0.372 120.902 120.570 -0.066 0.000 2.315 168 I HA -0.128 4.137 4.170 0.158 0.000 0.248 168 I C 2.709 178.804 176.117 -0.037 0.000 1.117 168 I CA 0.272 61.547 61.300 -0.042 0.000 1.404 168 I CB -0.075 37.872 38.000 -0.089 0.000 1.071 168 I HN 0.014 nan 8.210 nan 0.000 0.419 169 V N 1.127 120.998 119.914 -0.071 0.000 2.261 169 V HA -0.316 3.899 4.120 0.158 0.000 0.246 169 V C 2.577 178.609 176.094 -0.104 0.000 1.047 169 V CA 2.140 64.394 62.300 -0.075 0.000 1.015 169 V CB -0.542 31.234 31.823 -0.078 0.000 0.642 169 V HN 0.378 nan 8.190 nan 0.000 0.446 170 K N -0.095 120.191 120.400 -0.189 0.000 2.063 170 K HA -0.191 4.224 4.320 0.158 0.000 0.208 170 K C 1.736 178.153 176.600 -0.305 0.000 1.048 170 K CA 1.975 58.078 56.287 -0.308 0.000 0.928 170 K CB -0.540 31.667 32.500 -0.489 0.000 0.713 170 K HN 0.509 nan 8.250 nan 0.000 0.442 171 Y N -0.174 120.097 120.300 -0.048 0.000 2.490 171 Y HA 0.336 4.983 4.550 0.161 0.000 0.281 171 Y C 1.843 177.716 175.900 -0.046 0.000 1.174 171 Y CA 0.133 58.205 58.100 -0.046 0.000 1.295 171 Y CB -0.362 38.065 38.460 -0.054 0.000 1.062 171 Y HN 0.163 nan 8.280 nan 0.000 0.522 172 A N 0.827 123.682 122.820 0.059 0.000 1.929 172 A HA -0.189 4.226 4.320 0.158 0.000 0.216 172 A C 1.624 179.219 177.584 0.018 0.000 1.176 172 A CA 1.398 53.451 52.037 0.027 0.000 0.628 172 A CB -0.936 18.061 19.000 -0.005 0.000 0.816 172 A HN 0.621 nan 8.150 nan 0.000 0.444 173 N N -0.194 118.512 118.700 0.010 0.000 2.416 173 N HA 0.079 4.914 4.740 0.158 0.000 0.215 173 N C 0.193 175.714 175.510 0.017 0.000 1.208 173 N CA 0.767 53.820 53.050 0.005 0.000 0.834 173 N CB 0.085 38.567 38.487 -0.009 0.000 1.072 173 N HN 0.248 nan 8.380 nan 0.000 0.472 174 S N -3.068 112.653 115.700 0.035 0.000 2.968 174 S HA 0.531 5.096 4.470 0.158 0.000 0.243 174 S C 0.056 174.673 174.600 0.030 0.000 0.799 174 S CA -0.373 57.849 58.200 0.037 0.000 1.101 174 S CB 0.166 63.402 63.200 0.059 0.000 1.313 174 S HN 0.497 nan 8.310 nan 0.000 0.521 175 G N 0.897 109.709 108.800 0.020 0.000 2.328 175 G HA2 0.411 4.466 3.960 0.158 0.000 0.295 175 G HA3 0.411 4.466 3.960 0.158 0.000 0.295 175 G C 0.002 174.902 174.900 -0.001 0.000 1.413 175 G CA -0.067 45.035 45.100 0.003 0.000 0.817 175 G HN 0.639 nan 8.290 nan 0.000 0.546 176 S N -1.125 114.569 115.700 -0.011 0.000 2.660 176 S HA 0.169 4.734 4.470 0.158 0.000 0.223 176 S C 1.134 175.726 174.600 -0.014 0.000 0.963 176 S CA 0.572 58.766 58.200 -0.011 0.000 0.932 176 S CB -0.618 62.574 63.200 -0.012 0.000 0.775 176 S HN 1.773 nan 8.310 nan 0.000 0.531 177 V N 0.760 120.664 119.914 -0.016 0.000 2.479 177 V HA 0.563 4.778 4.120 0.158 0.000 0.281 177 V C 0.061 176.136 176.094 -0.032 0.000 1.031 177 V CA -0.579 61.706 62.300 -0.026 0.000 1.038 177 V CB -0.209 31.600 31.823 -0.022 0.000 0.981 177 V HN 0.249 nan 8.190 nan 0.000 0.478 178 R N 3.675 124.143 120.500 -0.054 0.000 2.808 178 R HA 0.590 5.025 4.340 0.158 0.000 0.272 178 R C -1.171 175.054 176.300 -0.125 0.000 0.995 178 R CA -1.139 54.919 56.100 -0.070 0.000 0.917 178 R CB 2.136 32.404 30.300 -0.053 0.000 1.217 178 R HN 0.773 nan 8.270 nan 0.000 0.471 179 L N 1.193 122.339 121.223 -0.127 0.000 2.261 179 L HA 0.417 4.852 4.340 0.158 0.000 0.289 179 L C 0.968 177.713 176.870 -0.208 0.000 1.059 179 L CA 0.474 55.208 54.840 -0.178 0.000 0.816 179 L CB 1.127 43.115 42.059 -0.117 0.000 1.191 179 L HN 0.872 nan 8.230 nan 0.000 0.431 180 G N 3.009 111.546 108.800 -0.439 0.000 2.920 180 G HA2 0.473 4.528 3.960 0.158 0.000 0.208 180 G HA3 0.473 4.528 3.960 0.158 0.000 0.208 180 G C 0.555 175.393 174.900 -0.104 0.000 1.159 180 G CA 0.477 45.334 45.100 -0.407 0.000 0.784 180 G HN 1.219 nan 8.290 nan 0.000 0.535 181 G N -1.119 107.643 108.800 -0.064 0.000 2.351 181 G HA2 0.176 4.231 3.960 0.158 0.000 0.353 181 G HA3 0.176 4.231 3.960 0.158 0.000 0.353 181 G C -1.078 173.908 174.900 0.143 0.000 1.358 181 G CA -1.015 44.155 45.100 0.117 0.000 0.995 181 G HN 0.342 nan 8.290 nan 0.000 0.611 182 L N -0.569 120.733 121.223 0.133 0.000 2.313 182 L HA 0.824 5.259 4.340 0.158 0.000 0.268 182 L C -0.118 176.828 176.870 0.127 0.000 1.010 182 L CA -1.144 53.765 54.840 0.114 0.000 0.814 182 L CB 2.000 44.097 42.059 0.064 0.000 1.304 182 L HN 0.497 nan 8.230 nan 0.000 0.441 183 I N 0.950 121.577 120.570 0.095 0.000 2.500 183 I HA 0.194 4.459 4.170 0.158 0.000 0.286 183 I C -0.663 175.450 176.117 -0.007 0.000 1.063 183 I CA -0.282 61.058 61.300 0.066 0.000 1.062 183 I CB 2.189 40.229 38.000 0.067 0.000 1.223 183 I HN 0.527 nan 8.210 nan 0.000 0.435 184 C N 5.996 125.259 119.300 -0.061 0.000 2.373 184 C HA 0.370 4.925 4.460 0.158 0.000 0.354 184 C C 0.261 175.032 174.990 -0.365 0.000 1.249 184 C CA -0.336 58.577 59.018 -0.176 0.000 1.784 184 C CB -0.761 26.893 27.740 -0.143 0.000 2.408 184 C HN 0.652 nan 8.230 nan 0.000 0.542 185 N N 3.621 122.174 118.700 -0.246 0.000 2.521 185 N HA 0.157 4.992 4.740 0.158 0.000 0.236 185 N C -0.160 175.186 175.510 -0.273 0.000 1.067 185 N CA 0.390 53.294 53.050 -0.242 0.000 0.939 185 N CB 1.209 39.629 38.487 -0.111 0.000 1.201 185 N HN 0.783 nan 8.380 nan 0.000 0.511 186 S N 1.692 117.128 115.700 -0.441 0.000 2.546 186 S HA -0.022 4.543 4.470 0.158 0.000 0.290 186 S C 1.082 175.632 174.600 -0.083 0.000 1.290 186 S CA -0.134 57.915 58.200 -0.252 0.000 1.069 186 S CB 0.243 63.344 63.200 -0.164 0.000 0.846 186 S HN 0.615 nan 8.310 nan 0.000 0.495 187 R N 3.269 123.755 120.500 -0.023 0.000 2.586 187 R HA 0.342 4.777 4.340 0.158 0.000 0.336 187 R C 0.147 176.464 176.300 0.029 0.000 1.060 187 R CA -0.460 55.640 56.100 -0.000 0.000 1.079 187 R CB -0.426 29.873 30.300 -0.002 0.000 1.317 187 R HN 0.626 nan 8.270 nan 0.000 0.568 188 N N 0.449 119.184 118.700 0.059 0.000 2.708 188 N HA -0.138 4.697 4.740 0.158 0.000 0.251 188 N C -0.918 174.631 175.510 0.065 0.000 1.123 188 N CA 1.753 54.847 53.050 0.073 0.000 0.739 188 N CB -1.363 37.153 38.487 0.049 0.000 1.113 188 N HN 0.437 nan 8.380 nan 0.000 0.561 189 T N 0.230 114.826 114.554 0.069 0.000 2.851 189 T HA 0.060 4.505 4.350 0.158 0.000 0.298 189 T C 1.363 176.106 174.700 0.072 0.000 0.977 189 T CA -0.304 61.832 62.100 0.060 0.000 1.126 189 T CB 1.600 70.500 68.868 0.052 0.000 0.916 189 T HN 0.107 nan 8.240 nan 0.000 0.529 190 D N 2.515 122.950 120.400 0.058 0.000 2.600 190 D HA -0.239 4.496 4.640 0.158 0.000 0.194 190 D C 1.444 177.775 176.300 0.052 0.000 1.040 190 D CA 1.913 55.944 54.000 0.052 0.000 0.871 190 D CB 0.160 40.992 40.800 0.053 0.000 0.973 190 D HN 0.754 nan 8.370 nan 0.000 0.470 191 R N -0.725 119.817 120.500 0.071 0.000 2.711 191 R HA 0.212 4.647 4.340 0.158 0.000 0.350 191 R C 0.683 177.003 176.300 0.034 0.000 1.146 191 R CA -0.095 56.044 56.100 0.065 0.000 1.190 191 R CB -0.284 30.090 30.300 0.123 0.000 1.312 191 R HN 0.279 nan 8.270 nan 0.000 0.635 192 E N 1.353 121.582 120.200 0.049 0.000 2.274 192 E HA -0.202 4.243 4.350 0.158 0.000 0.194 192 E C 0.528 177.175 176.600 0.077 0.000 0.996 192 E CA 1.293 57.718 56.400 0.041 0.000 0.840 192 E CB 0.009 29.772 29.700 0.105 0.000 0.772 192 E HN 0.538 nan 8.360 nan 0.000 0.491 193 D N 1.918 122.371 120.400 0.088 0.000 2.104 193 D HA -0.259 4.476 4.640 0.158 0.000 0.194 193 D C 1.572 177.846 176.300 -0.044 0.000 0.994 193 D CA 1.411 55.414 54.000 0.006 0.000 0.830 193 D CB -0.329 40.210 40.800 -0.434 0.000 0.959 193 D HN 0.409 nan 8.370 nan 0.000 0.452 194 E N 0.157 120.299 120.200 -0.097 0.000 2.047 194 E HA -0.104 4.341 4.350 0.158 0.000 0.191 194 E C 2.207 178.560 176.600 -0.412 0.000 0.987 194 E CA 0.268 56.593 56.400 -0.125 0.000 0.799 194 E CB -0.153 29.578 29.700 0.051 0.000 0.752 194 E HN 0.104 nan 8.360 nan 0.000 0.449 195 L N 1.245 122.063 121.223 -0.675 0.000 2.043 195 L HA -0.191 4.244 4.340 0.158 0.000 0.212 195 L C 1.858 178.480 176.870 -0.413 0.000 1.075 195 L CA 1.648 55.936 54.840 -0.919 0.000 0.752 195 L CB -0.284 41.422 42.059 -0.589 0.000 0.891 195 L HN 0.153 nan 8.230 nan 0.000 0.432 196 I N -0.724 119.728 120.570 -0.197 0.000 2.761 196 I HA -0.147 4.118 4.170 0.158 0.000 0.261 196 I C 2.438 178.521 176.117 -0.057 0.000 1.198 196 I CA 0.860 62.111 61.300 -0.082 0.000 1.482 196 I CB -0.850 37.145 38.000 -0.009 0.000 1.100 196 I HN 0.286 nan 8.210 nan 0.000 0.445 197 I N 1.052 121.582 120.570 -0.066 0.000 2.286 197 I HA -0.174 4.091 4.170 0.158 0.000 0.245 197 I C 2.804 178.908 176.117 -0.022 0.000 1.104 197 I CA 1.111 62.397 61.300 -0.024 0.000 1.397 197 I CB -0.604 37.390 38.000 -0.011 0.000 1.072 197 I HN 0.065 nan 8.210 nan 0.000 0.417 198 A N 1.253 124.038 122.820 -0.059 0.000 1.892 198 A HA -0.250 4.165 4.320 0.158 0.000 0.218 198 A C 2.307 179.894 177.584 0.006 0.000 1.188 198 A CA 2.032 54.071 52.037 0.003 0.000 0.631 198 A CB -0.911 18.081 19.000 -0.013 0.000 0.822 198 A HN 0.414 nan 8.150 nan 0.000 0.447 199 L N -0.361 120.840 121.223 -0.036 0.000 2.027 199 L HA 0.020 4.455 4.340 0.158 0.000 0.206 199 L C 2.639 179.511 176.870 0.002 0.000 1.074 199 L CA 2.272 57.106 54.840 -0.010 0.000 0.745 199 L CB -0.910 41.136 42.059 -0.023 0.000 0.898 199 L HN 0.330 nan 8.230 nan 0.000 0.433 200 A N -0.520 122.301 122.820 0.001 0.000 2.076 200 A HA -0.209 4.206 4.320 0.158 0.000 0.220 200 A C 2.048 179.642 177.584 0.017 0.000 1.160 200 A CA 1.910 53.954 52.037 0.013 0.000 0.653 200 A CB -0.708 18.305 19.000 0.021 0.000 0.801 200 A HN 0.648 nan 8.150 nan 0.000 0.455 201 N N -0.656 118.056 118.700 0.019 0.000 2.278 201 N HA -0.042 4.793 4.740 0.158 0.000 0.181 201 N C 1.589 177.113 175.510 0.023 0.000 1.023 201 N CA 1.122 54.186 53.050 0.024 0.000 0.862 201 N CB -0.296 38.211 38.487 0.032 0.000 1.003 201 N HN 0.536 nan 8.380 nan 0.000 0.431 202 K N 0.829 121.245 120.400 0.026 0.000 2.360 202 K HA 0.070 4.485 4.320 0.158 0.000 0.201 202 K C 1.605 178.214 176.600 0.014 0.000 1.046 202 K CA 0.465 56.767 56.287 0.025 0.000 0.945 202 K CB 0.110 32.631 32.500 0.035 0.000 0.750 202 K HN 0.119 nan 8.250 nan 0.000 0.464 203 L N -1.612 119.616 121.223 0.009 0.000 2.416 203 L HA 0.131 4.566 4.340 0.158 0.000 0.216 203 L C 1.188 178.057 176.870 -0.002 0.000 1.098 203 L CA 0.603 55.443 54.840 -0.001 0.000 0.840 203 L CB 0.387 42.443 42.059 -0.006 0.000 0.981 203 L HN 0.436 nan 8.230 nan 0.000 0.462 204 G N -0.305 108.498 108.800 0.005 0.000 2.148 204 G HA2 -0.225 3.830 3.960 0.158 0.000 0.203 204 G HA3 -0.225 3.830 3.960 0.158 0.000 0.203 204 G C 0.259 175.163 174.900 0.007 0.000 0.993 204 G CA 0.287 45.390 45.100 0.006 0.000 0.661 204 G HN 0.255 nan 8.290 nan 0.000 0.518 205 T N -0.701 113.860 114.554 0.011 0.000 2.619 205 T HA 0.737 5.182 4.350 0.158 0.000 0.244 205 T C -0.135 174.584 174.700 0.032 0.000 0.893 205 T CA 0.750 62.862 62.100 0.019 0.000 1.093 205 T CB 1.125 69.998 68.868 0.009 0.000 1.567 205 T HN 0.785 nan 8.240 nan 0.000 0.549 206 Q N 0.239 120.068 119.800 0.049 0.000 2.484 206 Q HA 0.547 4.982 4.340 0.158 0.000 0.285 206 Q C -1.000 175.041 176.000 0.068 0.000 1.097 206 Q CA -0.991 54.846 55.803 0.056 0.000 0.802 206 Q CB 1.914 30.693 28.738 0.069 0.000 1.444 206 Q HN 0.620 nan 8.270 nan 0.000 0.429 207 M N 3.212 122.849 119.600 0.062 0.000 2.589 207 M HA 0.236 4.811 4.480 0.158 0.000 0.340 207 M C 0.021 176.377 176.300 0.093 0.000 1.308 207 M CA -0.225 55.120 55.300 0.075 0.000 1.332 207 M CB 0.189 32.825 32.600 0.061 0.000 1.219 207 M HN 0.973 nan 8.290 nan 0.000 0.467 208 I N 2.724 123.373 120.570 0.131 0.000 2.657 208 I HA -0.183 4.082 4.170 0.158 0.000 0.261 208 I C -0.352 175.883 176.117 0.196 0.000 1.212 208 I CA 1.345 62.737 61.300 0.153 0.000 1.453 208 I CB 0.010 38.124 38.000 0.191 0.000 1.092 208 I HN 0.751 nan 8.210 nan 0.000 0.452 209 H N -1.898 117.210 119.070 0.062 0.000 3.094 209 H HA 0.244 4.896 4.556 0.159 0.000 0.335 209 H C -1.630 173.747 175.328 0.081 0.000 1.254 209 H CA -0.668 55.414 56.048 0.057 0.000 1.240 209 H CB 1.135 30.901 29.762 0.006 0.000 1.936 209 H HN -0.056 nan 8.280 nan 0.000 0.536 210 F N 4.653 124.450 119.950 -0.254 0.000 2.388 210 F HA 0.540 5.165 4.527 0.164 0.000 0.358 210 F C -1.111 174.698 175.800 0.016 0.000 1.122 210 F CA -0.586 57.353 58.000 -0.101 0.000 1.056 210 F CB 0.730 39.641 39.000 -0.149 0.000 1.155 210 F HN 0.277 nan 8.300 nan 0.000 0.461 211 V N 8.827 128.555 119.914 -0.311 0.000 2.333 211 V HA 0.331 4.546 4.120 0.158 0.000 0.274 211 V C -1.961 173.904 176.094 -0.383 0.000 1.028 211 V CA -1.591 60.567 62.300 -0.236 0.000 0.851 211 V CB 0.668 32.372 31.823 -0.198 0.000 1.000 211 V HN 0.592 nan 8.190 nan 0.000 0.456 212 P HA 0.289 nan 4.420 nan 0.000 0.276 212 P C -0.684 176.604 177.300 -0.020 0.000 1.252 212 P CA -0.853 62.283 63.100 0.060 0.000 0.802 212 P CB 1.277 33.097 31.700 0.200 0.000 1.035 213 R N 1.560 122.072 120.500 0.021 0.000 2.391 213 R HA 0.184 4.619 4.340 0.158 0.000 0.310 213 R C 0.209 176.523 176.300 0.024 0.000 1.174 213 R CA -0.298 55.807 56.100 0.008 0.000 1.118 213 R CB -0.303 30.000 30.300 0.006 0.000 1.134 213 R HN 0.456 nan 8.270 nan 0.000 0.524 214 D N 0.661 121.074 120.400 0.022 0.000 2.411 214 D HA -0.035 4.700 4.640 0.158 0.000 0.251 214 D C 0.325 176.639 176.300 0.023 0.000 1.201 214 D CA -0.030 53.987 54.000 0.028 0.000 0.996 214 D CB 1.072 41.894 40.800 0.036 0.000 1.101 214 D HN 0.556 nan 8.370 nan 0.000 0.504 215 N N 0.266 118.980 118.700 0.024 0.000 2.409 215 N HA -0.098 4.737 4.740 0.158 0.000 0.174 215 N C 1.706 177.220 175.510 0.006 0.000 1.037 215 N CA 0.108 53.166 53.050 0.014 0.000 0.898 215 N CB 0.397 38.895 38.487 0.018 0.000 1.010 215 N HN 0.109 nan 8.380 nan 0.000 0.445 216 V N 1.743 121.674 119.914 0.029 0.000 2.626 216 V HA -0.159 4.056 4.120 0.158 0.000 0.252 216 V C 2.451 178.528 176.094 -0.028 0.000 1.067 216 V CA 1.406 63.724 62.300 0.030 0.000 1.081 216 V CB -0.209 31.680 31.823 0.111 0.000 0.686 216 V HN 0.349 nan 8.190 nan 0.000 0.468 217 V N -1.693 118.224 119.914 0.004 0.000 2.332 217 V HA -0.304 3.911 4.120 0.158 0.000 0.248 217 V C 2.319 178.366 176.094 -0.077 0.000 1.055 217 V CA 2.158 64.451 62.300 -0.012 0.000 1.038 217 V CB -1.252 30.596 31.823 0.041 0.000 0.651 217 V HN 0.499 nan 8.190 nan 0.000 0.450 218 Q N 0.125 119.883 119.800 -0.071 0.000 2.172 218 Q HA 0.046 4.481 4.340 0.158 0.000 0.200 218 Q C 2.413 178.332 176.000 -0.135 0.000 0.964 218 Q CA 1.445 57.196 55.803 -0.086 0.000 0.855 218 Q CB -0.401 28.304 28.738 -0.055 0.000 0.918 218 Q HN 0.631 nan 8.270 nan 0.000 0.444 219 R N -0.739 119.654 120.500 -0.178 0.000 2.153 219 R HA 0.133 4.568 4.340 0.158 0.000 0.218 219 R C 1.872 177.850 176.300 -0.537 0.000 1.072 219 R CA 0.846 56.781 56.100 -0.275 0.000 0.990 219 R CB -0.022 30.153 30.300 -0.209 0.000 0.889 219 R HN 0.212 nan 8.270 nan 0.000 0.452 220 A N 0.487 122.954 122.820 -0.588 0.000 1.970 220 A HA -0.124 4.291 4.320 0.158 0.000 0.216 220 A C 1.876 179.271 177.584 -0.314 0.000 1.170 220 A CA 0.942 52.608 52.037 -0.618 0.000 0.645 220 A CB -0.159 18.621 19.000 -0.368 0.000 0.816 220 A HN 0.290 nan 8.150 nan 0.000 0.447 221 E N -0.424 119.638 120.200 -0.231 0.000 2.106 221 E HA -0.105 4.340 4.350 0.158 0.000 0.192 221 E C 1.663 178.185 176.600 -0.130 0.000 0.984 221 E CA 0.905 57.211 56.400 -0.158 0.000 0.806 221 E CB -0.142 29.484 29.700 -0.124 0.000 0.750 221 E HN 0.609 nan 8.360 nan 0.000 0.458 222 I N 0.444 120.933 120.570 -0.135 0.000 3.176 222 I HA -0.117 4.148 4.170 0.158 0.000 0.275 222 I C 1.460 177.529 176.117 -0.080 0.000 1.298 222 I CA 0.626 61.869 61.300 -0.094 0.000 1.445 222 I CB 0.110 38.059 38.000 -0.085 0.000 1.075 222 I HN -0.030 nan 8.210 nan 0.000 0.482 223 R N 0.727 121.164 120.500 -0.105 0.000 2.427 223 R HA 0.246 4.681 4.340 0.158 0.000 0.262 223 R C 0.028 176.314 176.300 -0.023 0.000 0.943 223 R CA -0.202 55.867 56.100 -0.052 0.000 1.081 223 R CB 0.237 30.505 30.300 -0.055 0.000 1.166 223 R HN 0.190 nan 8.270 nan 0.000 0.534 224 R N 0.933 121.396 120.500 -0.061 0.000 3.416 224 R HA -0.182 4.253 4.340 0.158 0.000 0.263 224 R C -0.214 175.997 176.300 -0.148 0.000 1.053 224 R CA 1.224 57.280 56.100 -0.074 0.000 0.705 224 R CB -2.003 28.286 30.300 -0.018 0.000 1.124 224 R HN 0.361 nan 8.270 nan 0.000 0.444 225 M N -3.202 116.296 119.600 -0.170 0.000 2.622 225 M HA 0.470 5.045 4.480 0.158 0.000 0.276 225 M C 0.120 176.275 176.300 -0.241 0.000 1.265 225 M CA -0.965 54.186 55.300 -0.248 0.000 0.850 225 M CB 2.111 34.635 32.600 -0.127 0.000 1.720 225 M HN 0.031 nan 8.290 nan 0.000 0.465 226 T N -0.891 113.479 114.554 -0.307 0.000 2.788 226 T HA 0.350 4.795 4.350 0.158 0.000 0.287 226 T C 0.977 175.559 174.700 -0.195 0.000 1.007 226 T CA -0.772 61.152 62.100 -0.293 0.000 1.005 226 T CB 1.206 69.857 68.868 -0.362 0.000 1.012 226 T HN 0.502 nan 8.240 nan 0.000 0.530 227 V N 0.717 120.540 119.914 -0.151 0.000 2.488 227 V HA -0.073 4.142 4.120 0.158 0.000 0.246 227 V C 2.552 178.658 176.094 0.019 0.000 1.046 227 V CA 0.871 63.179 62.300 0.012 0.000 1.053 227 V CB -0.748 31.141 31.823 0.109 0.000 0.679 227 V HN 0.761 nan 8.190 nan 0.000 0.458 228 I N 0.344 120.881 120.570 -0.056 0.000 2.248 228 I HA -0.275 3.990 4.170 0.158 0.000 0.248 228 I C 2.453 178.539 176.117 -0.052 0.000 1.107 228 I CA 1.995 63.293 61.300 -0.004 0.000 1.373 228 I CB -0.839 37.174 38.000 0.021 0.000 1.055 228 I HN 0.515 nan 8.210 nan 0.000 0.418 229 E N -0.073 119.947 120.200 -0.300 0.000 2.086 229 E HA -0.226 4.219 4.350 0.158 0.000 0.190 229 E C 2.360 178.917 176.600 -0.072 0.000 0.975 229 E CA 0.626 56.794 56.400 -0.387 0.000 0.813 229 E CB -0.153 29.055 29.700 -0.822 0.000 0.768 229 E HN 0.396 nan 8.360 nan 0.000 0.457 230 Y N 0.955 121.170 120.300 -0.141 0.000 2.109 230 Y HA -0.094 4.551 4.550 0.159 0.000 0.285 230 Y C 0.418 176.300 175.900 -0.029 0.000 1.131 230 Y CA 1.700 59.760 58.100 -0.067 0.000 1.121 230 Y CB 0.409 38.832 38.460 -0.063 0.000 0.987 230 Y HN -0.069 nan 8.280 nan 0.000 0.495 231 D N -0.961 119.445 120.400 0.010 0.000 2.346 231 D HA 0.260 4.995 4.640 0.158 0.000 0.255 231 D C -2.404 173.904 176.300 0.014 0.000 1.276 231 D CA -2.321 51.626 54.000 -0.089 0.000 0.941 231 D CB 1.355 42.101 40.800 -0.089 0.000 1.199 231 D HN -0.021 nan 8.370 nan 0.000 0.537 232 P HA -0.039 nan 4.420 nan 0.000 0.225 232 P C 0.428 177.750 177.300 0.037 0.000 1.148 232 P CA 0.860 63.985 63.100 0.041 0.000 0.779 232 P CB 0.287 32.013 31.700 0.044 0.000 0.780 233 K N -0.973 119.437 120.400 0.017 0.000 2.410 233 K HA 0.332 4.747 4.320 0.158 0.000 0.200 233 K C 0.684 177.298 176.600 0.023 0.000 1.023 233 K CA -0.352 55.944 56.287 0.016 0.000 1.149 233 K CB 0.281 32.781 32.500 -0.001 0.000 0.859 233 K HN 0.076 nan 8.250 nan 0.000 0.514 234 A N 1.039 123.883 122.820 0.040 0.000 2.271 234 A HA 0.220 4.635 4.320 0.158 0.000 0.288 234 A C 0.750 178.362 177.584 0.047 0.000 1.094 234 A CA -0.434 51.633 52.037 0.050 0.000 0.828 234 A CB 0.678 19.726 19.000 0.080 0.000 1.091 234 A HN 0.111 nan 8.150 nan 0.000 0.493 235 K N -0.424 119.999 120.400 0.039 0.000 2.032 235 K HA -0.203 4.212 4.320 0.158 0.000 0.209 235 K C 2.086 178.698 176.600 0.019 0.000 1.048 235 K CA 2.076 58.379 56.287 0.028 0.000 0.927 235 K CB -0.091 32.422 32.500 0.023 0.000 0.712 235 K HN 0.729 nan 8.250 nan 0.000 0.441 236 Q N 0.594 120.410 119.800 0.027 0.000 2.135 236 Q HA -0.121 4.314 4.340 0.158 0.000 0.204 236 Q C 1.805 177.831 176.000 0.043 0.000 0.981 236 Q CA 1.772 57.570 55.803 -0.007 0.000 0.856 236 Q CB -0.241 28.537 28.738 0.067 0.000 0.902 236 Q HN 0.353 nan 8.270 nan 0.000 0.425 237 A N 0.516 123.414 122.820 0.130 0.000 1.908 237 A HA -0.232 4.183 4.320 0.158 0.000 0.218 237 A C 1.816 179.471 177.584 0.117 0.000 1.181 237 A CA 1.873 54.016 52.037 0.178 0.000 0.627 237 A CB -0.726 18.344 19.000 0.116 0.000 0.818 237 A HN 0.465 nan 8.150 nan 0.000 0.445 238 D N -0.502 119.931 120.400 0.054 0.000 2.178 238 D HA -0.122 4.613 4.640 0.158 0.000 0.201 238 D C 1.738 178.036 176.300 -0.004 0.000 0.980 238 D CA 1.036 55.055 54.000 0.032 0.000 0.842 238 D CB -0.180 40.638 40.800 0.030 0.000 0.948 238 D HN 0.444 nan 8.370 nan 0.000 0.472 239 E N 0.382 120.540 120.200 -0.070 0.000 2.085 239 E HA -0.167 4.278 4.350 0.158 0.000 0.194 239 E C 2.048 178.441 176.600 -0.346 0.000 0.994 239 E CA 0.850 57.154 56.400 -0.161 0.000 0.801 239 E CB -0.312 29.205 29.700 -0.305 0.000 0.743 239 E HN 0.496 nan 8.360 nan 0.000 0.453 240 Y N 0.699 120.927 120.300 -0.119 0.000 2.337 240 Y HA -0.013 4.633 4.550 0.161 0.000 0.293 240 Y C 2.469 178.262 175.900 -0.179 0.000 1.123 240 Y CA 0.700 58.690 58.100 -0.183 0.000 1.201 240 Y CB -0.188 38.198 38.460 -0.123 0.000 1.011 240 Y HN -0.034 nan 8.280 nan 0.000 0.545 241 R N -0.088 120.431 120.500 0.032 0.000 2.073 241 R HA -0.120 4.315 4.340 0.158 0.000 0.234 241 R C 2.525 178.804 176.300 -0.036 0.000 1.134 241 R CA 1.276 57.381 56.100 0.008 0.000 0.952 241 R CB -0.651 29.667 30.300 0.030 0.000 0.850 241 R HN 0.287 nan 8.270 nan 0.000 0.433 242 A N 1.242 124.028 122.820 -0.057 0.000 1.933 242 A HA -0.138 4.277 4.320 0.158 0.000 0.218 242 A C 2.085 179.598 177.584 -0.118 0.000 1.175 242 A CA 1.057 53.081 52.037 -0.021 0.000 0.628 242 A CB -0.424 18.645 19.000 0.114 0.000 0.814 242 A HN 0.245 nan 8.150 nan 0.000 0.444 243 L N -0.207 120.757 121.223 -0.432 0.000 2.027 243 L HA 0.011 4.446 4.340 0.158 0.000 0.206 243 L C 2.558 179.310 176.870 -0.197 0.000 1.074 243 L CA 2.281 56.869 54.840 -0.421 0.000 0.745 243 L CB -0.854 40.881 42.059 -0.540 0.000 0.898 243 L HN 0.298 nan 8.230 nan 0.000 0.433 244 A N -0.613 122.109 122.820 -0.163 0.000 2.015 244 A HA -0.130 4.285 4.320 0.158 0.000 0.219 244 A C 2.320 179.864 177.584 -0.067 0.000 1.163 244 A CA 1.018 52.972 52.037 -0.137 0.000 0.646 244 A CB -0.479 18.457 19.000 -0.107 0.000 0.806 244 A HN 0.431 nan 8.150 nan 0.000 0.448 245 R N 0.225 120.706 120.500 -0.032 0.000 2.075 245 R HA -0.108 4.327 4.340 0.158 0.000 0.230 245 R C 2.022 178.337 176.300 0.026 0.000 1.140 245 R CA 1.817 57.925 56.100 0.014 0.000 0.928 245 R CB -0.741 29.576 30.300 0.029 0.000 0.834 245 R HN 0.564 nan 8.270 nan 0.000 0.429 246 K N 0.303 120.718 120.400 0.025 0.000 2.127 246 K HA -0.130 4.285 4.320 0.158 0.000 0.208 246 K C 2.112 178.734 176.600 0.036 0.000 1.047 246 K CA 1.441 57.758 56.287 0.049 0.000 0.927 246 K CB -0.250 32.297 32.500 0.078 0.000 0.716 246 K HN -0.016 nan 8.250 nan 0.000 0.450 247 V N 0.747 120.638 119.914 -0.038 0.000 2.358 247 V HA -0.220 3.996 4.120 0.158 0.000 0.246 247 V C 2.207 178.342 176.094 0.067 0.000 1.047 247 V CA 1.500 63.747 62.300 -0.088 0.000 1.035 247 V CB -0.242 31.411 31.823 -0.284 0.000 0.658 247 V HN 0.096 nan 8.190 nan 0.000 0.452 248 V N 0.239 120.218 119.914 0.109 0.000 2.261 248 V HA -0.231 3.984 4.120 0.158 0.000 0.246 248 V C 2.126 178.318 176.094 0.164 0.000 1.047 248 V CA 2.140 64.573 62.300 0.221 0.000 1.015 248 V CB -0.761 31.184 31.823 0.203 0.000 0.642 248 V HN 0.547 nan 8.190 nan 0.000 0.446 249 D N -0.115 120.354 120.400 0.116 0.000 2.350 249 D HA -0.044 4.691 4.640 0.158 0.000 0.216 249 D C 0.954 177.316 176.300 0.103 0.000 0.968 249 D CA 0.389 54.447 54.000 0.096 0.000 0.894 249 D CB -0.486 40.360 40.800 0.076 0.000 0.909 249 D HN 0.423 nan 8.370 nan 0.000 0.520 250 N N 0.846 119.623 118.700 0.127 0.000 2.513 250 N HA 0.015 4.850 4.740 0.158 0.000 0.268 250 N C 0.419 176.013 175.510 0.140 0.000 1.180 250 N CA 0.261 53.398 53.050 0.144 0.000 0.948 250 N CB 0.775 39.386 38.487 0.207 0.000 1.083 250 N HN -0.270 nan 8.380 nan 0.000 0.455 251 K N 1.858 122.325 120.400 0.112 0.000 2.517 251 K HA 0.255 4.670 4.320 0.158 0.000 0.210 251 K C -0.395 176.251 176.600 0.076 0.000 1.166 251 K CA -0.213 56.128 56.287 0.090 0.000 1.030 251 K CB 0.333 32.875 32.500 0.069 0.000 0.974 251 K HN 0.423 nan 8.250 nan 0.000 0.585 252 L N 3.288 124.560 121.223 0.082 0.000 2.376 252 L HA 0.269 4.704 4.340 0.158 0.000 0.250 252 L C -1.229 175.669 176.870 0.046 0.000 1.335 252 L CA 0.336 55.212 54.840 0.061 0.000 1.214 252 L CB -0.665 41.433 42.059 0.065 0.000 1.395 252 L HN 0.138 nan 8.230 nan 0.000 0.424 253 L N 4.188 125.429 121.223 0.030 0.000 2.275 253 L HA 0.523 4.958 4.340 0.158 0.000 0.288 253 L C 0.180 177.043 176.870 -0.011 0.000 1.046 253 L CA -0.558 54.280 54.840 -0.004 0.000 0.805 253 L CB 1.534 43.594 42.059 0.002 0.000 1.193 253 L HN 0.236 nan 8.230 nan 0.000 0.426 254 V N 0.764 120.661 119.914 -0.029 0.000 3.164 254 V HA 0.591 4.806 4.120 0.158 0.000 0.313 254 V C -0.422 175.653 176.094 -0.032 0.000 1.188 254 V CA -0.915 61.371 62.300 -0.022 0.000 1.058 254 V CB 2.481 34.294 31.823 -0.016 0.000 1.110 254 V HN 0.530 nan 8.190 nan 0.000 0.453 255 I N 3.498 124.053 120.570 -0.025 0.000 2.371 255 I HA 0.424 4.689 4.170 0.158 0.000 0.282 255 I C -2.062 174.037 176.117 -0.029 0.000 1.031 255 I CA -1.649 59.633 61.300 -0.029 0.000 1.180 255 I CB 1.710 39.696 38.000 -0.023 0.000 1.336 255 I HN 0.642 nan 8.210 nan 0.000 0.467 256 P HA 0.127 nan 4.420 nan 0.000 0.274 256 P C -0.960 176.322 177.300 -0.029 0.000 1.260 256 P CA -0.396 62.684 63.100 -0.033 0.000 0.793 256 P CB 0.771 32.446 31.700 -0.042 0.000 1.048 257 N N 0.289 118.976 118.700 -0.022 0.000 2.776 257 N HA 0.306 5.141 4.740 0.158 0.000 0.245 257 N C -2.578 172.921 175.510 -0.017 0.000 1.121 257 N CA -1.373 51.666 53.050 -0.018 0.000 0.852 257 N CB 0.274 38.756 38.487 -0.010 0.000 1.142 257 N HN 0.252 nan 8.380 nan 0.000 0.514 258 P HA -0.026 nan 4.420 nan 0.000 0.265 258 P C -0.100 177.194 177.300 -0.009 0.000 1.187 258 P CA 0.091 63.176 63.100 -0.025 0.000 0.766 258 P CB 0.577 32.253 31.700 -0.039 0.000 0.820 259 I N -0.622 119.948 120.570 0.001 0.000 3.514 259 I HA 0.661 4.926 4.170 0.158 0.000 0.300 259 I C 0.442 176.573 176.117 0.024 0.000 1.194 259 I CA -0.772 60.537 61.300 0.015 0.000 0.968 259 I CB 1.234 39.249 38.000 0.025 0.000 1.418 259 I HN 0.273 nan 8.210 nan 0.000 0.614 260 T N -1.316 113.258 114.554 0.033 0.000 2.910 260 T HA 0.323 4.768 4.350 0.158 0.000 0.279 260 T C 0.615 175.351 174.700 0.061 0.000 0.989 260 T CA -0.661 61.464 62.100 0.042 0.000 0.968 260 T CB 1.261 70.148 68.868 0.032 0.000 1.135 260 T HN 0.742 nan 8.240 nan 0.000 0.562 261 M N 0.731 120.371 119.600 0.068 0.000 2.175 261 M HA -0.019 4.556 4.480 0.158 0.000 0.264 261 M C 1.610 177.939 176.300 0.047 0.000 1.063 261 M CA 1.640 56.982 55.300 0.070 0.000 1.119 261 M CB -1.057 31.575 32.600 0.053 0.000 1.377 261 M HN 0.666 nan 8.290 nan 0.000 0.415 262 D N -0.316 120.106 120.400 0.037 0.000 2.117 262 D HA -0.181 4.554 4.640 0.158 0.000 0.197 262 D C 1.793 178.115 176.300 0.036 0.000 0.987 262 D CA 1.551 55.569 54.000 0.030 0.000 0.829 262 D CB -0.233 40.581 40.800 0.023 0.000 0.961 262 D HN 0.562 nan 8.370 nan 0.000 0.460 263 E N 0.616 120.840 120.200 0.039 0.000 2.110 263 E HA -0.113 4.332 4.350 0.158 0.000 0.193 263 E C 2.331 178.965 176.600 0.057 0.000 0.988 263 E CA 0.236 56.663 56.400 0.045 0.000 0.804 263 E CB -0.008 29.716 29.700 0.040 0.000 0.745 263 E HN 0.212 nan 8.360 nan 0.000 0.458 264 L N 0.931 122.190 121.223 0.061 0.000 2.056 264 L HA -0.179 4.256 4.340 0.158 0.000 0.207 264 L C 2.075 178.985 176.870 0.067 0.000 1.078 264 L CA 1.262 56.145 54.840 0.070 0.000 0.749 264 L CB -0.002 42.110 42.059 0.089 0.000 0.901 264 L HN 0.098 nan 8.230 nan 0.000 0.433 265 E N -0.675 119.557 120.200 0.053 0.000 2.204 265 E HA -0.201 4.244 4.350 0.158 0.000 0.194 265 E C 1.947 178.581 176.600 0.057 0.000 0.989 265 E CA 0.602 57.029 56.400 0.046 0.000 0.824 265 E CB 0.087 29.805 29.700 0.029 0.000 0.756 265 E HN 0.434 nan 8.360 nan 0.000 0.477 266 E N 0.744 120.980 120.200 0.059 0.000 2.033 266 E HA -0.210 4.235 4.350 0.158 0.000 0.199 266 E C 2.155 178.818 176.600 0.105 0.000 1.011 266 E CA 0.955 57.393 56.400 0.063 0.000 0.815 266 E CB -0.312 29.425 29.700 0.060 0.000 0.755 266 E HN 0.177 nan 8.360 nan 0.000 0.451 267 L N 0.510 121.817 121.223 0.139 0.000 2.079 267 L HA -0.168 4.267 4.340 0.158 0.000 0.210 267 L C 2.503 179.533 176.870 0.267 0.000 1.081 267 L CA 1.228 56.210 54.840 0.237 0.000 0.752 267 L CB -0.593 41.558 42.059 0.153 0.000 0.896 267 L HN 0.092 nan 8.230 nan 0.000 0.433 268 L N -2.276 119.038 121.223 0.152 0.000 2.179 268 L HA -0.130 4.305 4.340 0.158 0.000 0.208 268 L C 2.389 179.336 176.870 0.129 0.000 1.096 268 L CA 0.830 55.749 54.840 0.132 0.000 0.779 268 L CB -0.290 41.815 42.059 0.077 0.000 0.922 268 L HN 0.250 nan 8.230 nan 0.000 0.443 269 M N -0.809 118.848 119.600 0.095 0.000 2.200 269 M HA -0.178 4.397 4.480 0.158 0.000 0.265 269 M C 2.223 178.546 176.300 0.038 0.000 1.066 269 M CA 1.413 56.748 55.300 0.057 0.000 1.127 269 M CB -0.168 32.452 32.600 0.033 0.000 1.379 269 M HN 0.220 nan 8.290 nan 0.000 0.420 270 E N 0.338 120.559 120.200 0.036 0.000 2.077 270 E HA -0.174 4.271 4.350 0.158 0.000 0.193 270 E C 1.104 177.561 176.600 -0.238 0.000 0.989 270 E CA 1.314 57.644 56.400 -0.117 0.000 0.800 270 E CB 0.084 29.688 29.700 -0.160 0.000 0.746 270 E HN 0.462 nan 8.360 nan 0.000 0.452 271 F N -0.583 119.373 119.950 0.011 0.000 2.732 271 F HA 0.291 4.915 4.527 0.161 0.000 0.303 271 F C 1.392 177.199 175.800 0.012 0.000 1.110 271 F CA 0.527 58.534 58.000 0.012 0.000 1.355 271 F CB 1.065 40.075 39.000 0.018 0.000 1.081 271 F HN 0.207 nan 8.300 nan 0.000 0.565 272 G N 0.344 109.225 108.800 0.136 0.000 2.136 272 G HA2 -0.313 3.742 3.960 0.158 0.000 0.242 272 G HA3 -0.313 3.742 3.960 0.158 0.000 0.242 272 G C 0.862 175.809 174.900 0.078 0.000 0.989 272 G CA 0.526 45.673 45.100 0.080 0.000 0.682 272 G HN 0.311 nan 8.290 nan 0.000 0.522 273 I N -0.077 120.548 120.570 0.093 0.000 2.494 273 I HA 0.319 4.584 4.170 0.158 0.000 0.250 273 I C 1.825 177.970 176.117 0.047 0.000 1.112 273 I CA 0.883 62.221 61.300 0.065 0.000 1.438 273 I CB -0.064 37.974 38.000 0.064 0.000 1.111 273 I HN 0.422 nan 8.210 nan 0.000 0.431 274 M N 1.067 120.698 119.600 0.052 0.000 2.188 274 M HA 0.188 4.763 4.480 0.158 0.000 0.357 274 M C -0.389 175.928 176.300 0.029 0.000 1.204 274 M CA -0.457 54.864 55.300 0.036 0.000 1.095 274 M CB 0.713 33.335 32.600 0.038 0.000 1.604 274 M HN -0.074 nan 8.290 nan 0.000 0.464 275 E N 3.272 123.484 120.200 0.019 0.000 2.316 275 E HA 0.164 4.609 4.350 0.158 0.000 0.275 275 E C -0.858 175.748 176.600 0.010 0.000 1.029 275 E CA -0.184 56.224 56.400 0.013 0.000 0.871 275 E CB 0.981 30.686 29.700 0.009 0.000 1.022 275 E HN 0.468 nan 8.360 nan 0.000 0.418 276 V N 4.597 124.515 119.914 0.007 0.000 2.450 276 V HA -0.051 4.164 4.120 0.158 0.000 0.281 276 V C 1.122 177.218 176.094 0.002 0.000 1.019 276 V CA 0.017 62.319 62.300 0.004 0.000 1.062 276 V CB 0.127 31.950 31.823 -0.000 0.000 0.979 276 V HN 0.476 nan 8.190 nan 0.000 0.477 277 E N 3.493 123.694 120.200 0.002 0.000 2.436 277 E HA 0.040 4.485 4.350 0.158 0.000 0.262 277 E C -0.275 176.325 176.600 -0.001 0.000 1.063 277 E CA 0.383 56.783 56.400 0.001 0.000 0.944 277 E CB 0.703 30.404 29.700 0.001 0.000 0.950 277 E HN 0.747 nan 8.360 nan 0.000 0.444 278 D N 1.690 122.090 120.400 -0.001 0.000 2.479 278 D HA 0.094 4.829 4.640 0.158 0.000 0.246 278 D C -0.484 175.815 176.300 -0.002 0.000 1.336 278 D CA -0.212 53.787 54.000 -0.001 0.000 0.967 278 D CB 0.724 41.523 40.800 -0.001 0.000 1.275 278 D HN 0.240 nan 8.370 nan 0.000 0.577 279 E N 0.927 121.126 120.200 -0.002 0.000 2.474 279 E HA 0.028 4.474 4.350 0.158 0.000 0.194 279 E C 1.452 178.051 176.600 -0.002 0.000 1.041 279 E CA -0.014 56.385 56.400 -0.002 0.000 0.874 279 E CB 0.336 30.035 29.700 -0.002 0.000 0.914 279 E HN 0.167 nan 8.360 nan 0.000 0.498 280 S N 0.470 116.169 115.700 -0.002 0.000 2.555 280 S HA 0.019 4.584 4.470 0.158 0.000 0.230 280 S C 1.447 176.046 174.600 -0.002 0.000 0.978 280 S CA 0.738 58.937 58.200 -0.002 0.000 0.934 280 S CB -0.200 62.999 63.200 -0.002 0.000 0.766 280 S HN 0.542 nan 8.310 nan 0.000 0.533 281 I N -2.666 117.903 120.570 -0.002 0.000 4.327 281 I HA 0.433 4.699 4.170 0.158 0.000 0.331 281 I C -0.178 175.938 176.117 -0.002 0.000 1.348 281 I CA -0.386 60.913 61.300 -0.002 0.000 1.152 281 I CB 0.443 38.442 38.000 -0.002 0.000 1.151 281 I HN -0.162 nan 8.210 nan 0.000 0.410 282 V N 4.089 124.002 119.914 -0.002 0.000 2.529 282 V HA 0.354 4.569 4.120 0.158 0.000 0.292 282 V C 1.490 177.583 176.094 -0.002 0.000 1.028 282 V CA 1.304 63.602 62.300 -0.003 0.000 1.074 282 V CB 0.032 31.853 31.823 -0.003 0.000 0.958 282 V HN 0.769 nan 8.190 nan 0.000 0.481 283 G N 4.035 112.834 108.800 -0.003 0.000 2.143 283 G HA2 -0.190 3.865 3.960 0.158 0.000 0.249 283 G HA3 -0.190 3.865 3.960 0.158 0.000 0.249 283 G C 0.063 174.962 174.900 -0.002 0.000 0.981 283 G CA -0.206 44.892 45.100 -0.002 0.000 0.665 283 G HN 0.530 nan 8.290 nan 0.000 0.528 284 K N 1.245 121.644 120.400 -0.002 0.000 2.206 284 K HA 0.562 4.977 4.320 0.158 0.000 0.264 284 K C 0.621 177.220 176.600 -0.002 0.000 0.967 284 K CA -0.417 55.869 56.287 -0.002 0.000 0.844 284 K CB 1.359 33.858 32.500 -0.002 0.000 1.099 284 K HN 0.133 nan 8.250 nan 0.000 0.441 285 T N 1.446 115.999 114.554 -0.001 0.000 2.795 285 T HA 0.044 4.490 4.350 0.158 0.000 0.314 285 T C 1.711 176.410 174.700 -0.001 0.000 1.069 285 T CA 0.279 62.378 62.100 -0.001 0.000 1.071 285 T CB 0.768 69.635 68.868 -0.001 0.000 0.988 285 T HN 0.610 nan 8.240 nan 0.000 0.543 286 A N 1.113 123.933 122.820 -0.001 0.000 1.997 286 A HA -0.171 4.244 4.320 0.158 0.000 0.221 286 A C 2.261 179.844 177.584 -0.001 0.000 1.172 286 A CA 1.954 53.991 52.037 -0.001 0.000 0.645 286 A CB -0.526 18.474 19.000 -0.001 0.000 0.813 286 A HN 0.876 nan 8.150 nan 0.000 0.454 287 E N 0.382 120.581 120.200 -0.001 0.000 2.033 287 E HA -0.158 4.287 4.350 0.158 0.000 0.189 287 E C 1.766 178.366 176.600 -0.001 0.000 0.979 287 E CA 1.482 57.881 56.400 -0.001 0.000 0.802 287 E CB -0.530 29.170 29.700 -0.001 0.000 0.763 287 E HN 0.705 nan 8.360 nan 0.000 0.449 288 E N 0.121 120.320 120.200 -0.001 0.000 2.012 288 E HA -0.097 4.348 4.350 0.158 0.000 0.197 288 E C 0.754 177.354 176.600 -0.001 0.000 1.007 288 E CA 1.589 57.988 56.400 -0.001 0.000 0.816 288 E CB 0.196 29.896 29.700 -0.001 0.000 0.762 288 E HN 0.080 nan 8.360 nan 0.000 0.451 289 V N 0.000 119.913 119.914 -0.001 0.000 2.409 289 V HA 0.000 4.215 4.120 0.158 0.000 0.244 289 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 289 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 289 V HN 0.000 nan 8.190 nan 0.000 0.556