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 1m34_1_E DATA FIRST_RESID 1 DATA SEQUENCE AMRQCAIYGK GGIGKSTTTQ NLVAALAEMG KKVMIVGCDP 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 FGIM 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 0.000 177.489 177.584 -0.159 0.000 1.274 1 A CA 0.000 51.963 52.037 -0.123 0.000 0.836 1 A CB 0.000 18.944 19.000 -0.094 0.000 0.831 2 M N -0.509 118.962 119.600 -0.216 0.000 4.027 2 M HA -0.093 4.387 4.480 -0.000 0.000 0.157 2 M C -1.073 175.060 176.300 -0.279 0.000 1.529 2 M CA 1.039 56.206 55.300 -0.221 0.000 1.091 2 M CB -1.300 31.227 32.600 -0.121 0.000 1.345 2 M HN 0.686 nan 8.290 nan 0.000 0.214 3 R N 3.989 124.220 120.500 -0.448 0.000 2.437 3 R HA 0.592 4.932 4.340 -0.000 0.000 0.310 3 R C -0.635 175.498 176.300 -0.278 0.000 0.955 3 R CA -0.776 55.093 56.100 -0.385 0.000 0.851 3 R CB 1.609 31.578 30.300 -0.553 0.000 1.161 3 R HN 0.702 nan 8.270 nan 0.000 0.446 4 Q N 2.506 122.197 119.800 -0.182 0.000 2.290 4 Q HA 0.401 4.741 4.340 -0.000 0.000 0.259 4 Q C -0.831 175.116 176.000 -0.088 0.000 0.941 4 Q CA -0.543 55.167 55.803 -0.154 0.000 0.912 4 Q CB 1.953 30.646 28.738 -0.074 0.000 1.244 4 Q HN 0.586 nan 8.270 nan 0.000 0.441 5 C N 1.376 120.577 119.300 -0.165 0.000 2.707 5 C HA 0.929 5.389 4.460 -0.000 0.000 0.313 5 C C -0.207 174.868 174.990 0.142 0.000 1.209 5 C CA -0.793 58.197 59.018 -0.046 0.000 1.635 5 C CB 1.429 29.078 27.740 -0.151 0.000 2.206 5 C HN 0.878 nan 8.230 nan 0.000 0.485 6 A N 2.275 125.242 122.820 0.244 0.000 2.356 6 A HA 0.830 5.150 4.320 -0.000 0.000 0.310 6 A C -0.944 176.824 177.584 0.307 0.000 1.075 6 A CA -0.298 51.927 52.037 0.312 0.000 0.746 6 A CB 0.513 19.707 19.000 0.324 0.000 1.221 6 A HN 0.723 nan 8.150 nan 0.000 0.443 7 I N 2.861 123.546 120.570 0.193 0.000 2.312 7 I HA 0.381 4.551 4.170 -0.000 0.000 0.290 7 I C -0.755 175.345 176.117 -0.029 0.000 1.008 7 I CA -0.117 61.291 61.300 0.181 0.000 1.226 7 I CB -0.217 37.886 38.000 0.172 0.000 1.371 7 I HN 0.628 nan 8.210 nan 0.000 0.468 8 Y N 3.376 123.741 120.300 0.109 0.000 2.686 8 Y HA 0.865 5.415 4.550 -0.000 0.000 0.330 8 Y C 0.881 176.814 175.900 0.054 0.000 1.082 8 Y CA -0.532 57.605 58.100 0.063 0.000 1.158 8 Y CB 2.063 40.548 38.460 0.042 0.000 1.333 8 Y HN 0.715 nan 8.280 nan 0.000 0.519 9 G N 0.575 109.514 108.800 0.232 0.000 2.359 9 G HA2 0.205 4.165 3.960 -0.000 0.000 0.314 9 G HA3 0.205 4.165 3.960 -0.000 0.000 0.314 9 G C -1.720 173.232 174.900 0.086 0.000 1.364 9 G CA -1.375 43.803 45.100 0.130 0.000 0.978 9 G HN 0.565 nan 8.290 nan 0.000 0.615 10 K N 0.075 120.515 120.400 0.066 0.000 2.591 10 K HA 0.443 4.763 4.320 -0.000 0.000 0.280 10 K C 1.129 177.747 176.600 0.030 0.000 0.964 10 K CA 1.001 57.319 56.287 0.052 0.000 1.014 10 K CB 0.038 32.567 32.500 0.049 0.000 0.877 10 K HN 1.458 nan 8.250 nan 0.000 0.502 11 G N 1.582 110.393 108.800 0.019 0.000 2.398 11 G HA2 0.377 4.337 3.960 -0.000 0.000 0.246 11 G HA3 0.377 4.337 3.960 -0.000 0.000 0.246 11 G C 0.781 175.680 174.900 -0.002 0.000 1.289 11 G CA -0.143 44.956 45.100 -0.002 0.000 0.869 11 G HN 1.263 nan 8.290 nan 0.000 0.543 12 G N 1.571 110.364 108.800 -0.011 0.000 2.180 12 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.263 12 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.263 12 G C 1.234 176.129 174.900 -0.007 0.000 0.989 12 G CA 0.723 45.816 45.100 -0.012 0.000 0.692 12 G HN 0.889 nan 8.290 nan 0.000 0.526 13 I N 0.371 120.940 120.570 -0.001 0.000 2.614 13 I HA 0.326 4.496 4.170 -0.000 0.000 0.258 13 I C 2.048 178.161 176.117 -0.006 0.000 1.189 13 I CA 2.138 63.438 61.300 -0.000 0.000 1.462 13 I CB 0.016 38.023 38.000 0.012 0.000 1.092 13 I HN 1.327 nan 8.210 nan 0.000 0.442 14 G N 0.353 109.148 108.800 -0.008 0.000 2.186 14 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.130 14 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.130 14 G C 1.042 175.935 174.900 -0.011 0.000 1.031 14 G CA 0.290 45.383 45.100 -0.012 0.000 0.697 14 G HN 0.500 nan 8.290 nan 0.000 0.494 15 K N -0.524 119.871 120.400 -0.008 0.000 2.155 15 K HA 0.153 4.473 4.320 -0.000 0.000 0.203 15 K C 2.130 178.712 176.600 -0.031 0.000 1.052 15 K CA 1.571 57.856 56.287 -0.004 0.000 0.948 15 K CB -0.190 32.319 32.500 0.015 0.000 0.728 15 K HN 0.165 nan 8.250 nan 0.000 0.448 16 S N 0.979 116.654 115.700 -0.041 0.000 2.371 16 S HA -0.078 4.392 4.470 -0.000 0.000 0.224 16 S C 1.893 176.439 174.600 -0.090 0.000 1.029 16 S CA 1.625 59.790 58.200 -0.058 0.000 0.978 16 S CB -0.306 62.865 63.200 -0.049 0.000 0.833 16 S HN 0.443 nan 8.310 nan 0.000 0.466 17 T N 2.019 116.522 114.554 -0.085 0.000 2.674 17 T HA -0.090 4.260 4.350 -0.000 0.000 0.265 17 T C 2.091 176.685 174.700 -0.176 0.000 1.039 17 T CA 1.781 63.812 62.100 -0.116 0.000 1.150 17 T CB -0.758 68.064 68.868 -0.076 0.000 0.864 17 T HN 0.412 nan 8.240 nan 0.000 0.427 18 T N 1.824 116.308 114.554 -0.117 0.000 2.684 18 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 18 T C 2.270 176.844 174.700 -0.211 0.000 1.036 18 T CA 1.698 63.726 62.100 -0.121 0.000 1.148 18 T CB -0.782 68.087 68.868 0.002 0.000 0.863 18 T HN 0.385 nan 8.240 nan 0.000 0.436 19 T N 2.162 116.609 114.554 -0.178 0.000 2.684 19 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 19 T C 2.173 176.669 174.700 -0.340 0.000 1.036 19 T CA 1.317 63.262 62.100 -0.257 0.000 1.148 19 T CB -0.317 68.454 68.868 -0.162 0.000 0.863 19 T HN 0.476 nan 8.240 nan 0.000 0.436 20 Q N 0.448 120.089 119.800 -0.265 0.000 2.119 20 Q HA -0.030 4.310 4.340 -0.000 0.000 0.201 20 Q C 2.426 178.243 176.000 -0.305 0.000 0.972 20 Q CA 0.873 56.525 55.803 -0.251 0.000 0.847 20 Q CB -0.088 28.538 28.738 -0.188 0.000 0.903 20 Q HN 0.443 nan 8.270 nan 0.000 0.433 21 N N 0.566 119.011 118.700 -0.426 0.000 2.244 21 N HA -0.122 4.618 4.740 -0.000 0.000 0.183 21 N C 1.797 177.020 175.510 -0.479 0.000 1.016 21 N CA 0.735 53.416 53.050 -0.614 0.000 0.866 21 N CB 0.029 37.724 38.487 -1.319 0.000 0.980 21 N HN 0.185 nan 8.380 nan 0.000 0.430 22 L N 0.709 121.689 121.223 -0.405 0.000 2.156 22 L HA 0.030 4.370 4.340 -0.000 0.000 0.208 22 L C 1.885 178.554 176.870 -0.335 0.000 1.095 22 L CA 1.267 55.931 54.840 -0.293 0.000 0.770 22 L CB -0.584 41.289 42.059 -0.310 0.000 0.914 22 L HN -0.179 nan 8.230 nan 0.000 0.439 23 V N 0.359 120.030 119.914 -0.405 0.000 2.548 23 V HA -0.138 3.982 4.120 -0.000 0.000 0.249 23 V C 2.846 178.846 176.094 -0.156 0.000 1.055 23 V CA 1.307 63.394 62.300 -0.356 0.000 1.065 23 V CB -1.023 30.578 31.823 -0.370 0.000 0.681 23 V HN 0.614 nan 8.190 nan 0.000 0.462 24 A N 0.125 122.887 122.820 -0.096 0.000 1.898 24 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 24 A C 2.418 180.045 177.584 0.072 0.000 1.181 24 A CA 1.920 54.013 52.037 0.092 0.000 0.620 24 A CB -0.670 18.369 19.000 0.065 0.000 0.819 24 A HN 0.542 nan 8.150 nan 0.000 0.442 25 A N -0.784 122.026 122.820 -0.017 0.000 1.933 25 A HA 0.007 4.327 4.320 -0.000 0.000 0.218 25 A C 2.011 179.572 177.584 -0.037 0.000 1.175 25 A CA 1.630 53.663 52.037 -0.007 0.000 0.628 25 A CB -0.498 18.492 19.000 -0.016 0.000 0.814 25 A HN 0.396 nan 8.150 nan 0.000 0.444 26 L N -0.476 120.690 121.223 -0.095 0.000 2.083 26 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 26 L C 2.885 179.727 176.870 -0.046 0.000 1.083 26 L CA 1.827 56.603 54.840 -0.107 0.000 0.752 26 L CB -0.903 41.035 42.059 -0.203 0.000 0.899 26 L HN 0.398 nan 8.230 nan 0.000 0.433 27 A N -1.274 121.519 122.820 -0.044 0.000 1.929 27 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 27 A C 2.307 179.857 177.584 -0.057 0.000 1.176 27 A CA 1.422 53.426 52.037 -0.056 0.000 0.628 27 A CB -0.519 18.414 19.000 -0.111 0.000 0.816 27 A HN 0.491 nan 8.150 nan 0.000 0.444 28 E N -0.519 119.666 120.200 -0.025 0.000 2.204 28 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 28 E C 1.664 178.262 176.600 -0.003 0.000 0.990 28 E CA 1.114 57.513 56.400 -0.003 0.000 0.821 28 E CB -0.169 29.560 29.700 0.048 0.000 0.750 28 E HN 0.663 nan 8.360 nan 0.000 0.477 29 M N -0.916 118.682 119.600 -0.003 0.000 2.618 29 M HA 0.106 4.586 4.480 -0.000 0.000 0.240 29 M C 1.093 177.401 176.300 0.013 0.000 1.123 29 M CA 0.805 56.109 55.300 0.007 0.000 1.060 29 M CB 0.835 33.439 32.600 0.007 0.000 1.535 29 M HN 0.327 nan 8.290 nan 0.000 0.507 30 G N 0.704 109.506 108.800 0.003 0.000 2.141 30 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.242 30 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.242 30 G C -0.065 174.853 174.900 0.031 0.000 0.982 30 G CA -0.274 44.831 45.100 0.008 0.000 0.662 30 G HN 0.307 nan 8.290 nan 0.000 0.527 31 K N 0.291 120.720 120.400 0.049 0.000 2.118 31 K HA 0.465 4.785 4.320 -0.000 0.000 0.264 31 K C 0.318 176.972 176.600 0.090 0.000 1.000 31 K CA -0.381 55.971 56.287 0.108 0.000 0.929 31 K CB 1.100 33.705 32.500 0.176 0.000 1.021 31 K HN 0.216 nan 8.250 nan 0.000 0.463 32 K N 1.631 122.103 120.400 0.119 0.000 2.263 32 K HA 0.340 4.660 4.320 -0.000 0.000 0.272 32 K C -0.698 175.991 176.600 0.149 0.000 1.033 32 K CA -0.507 55.834 56.287 0.090 0.000 0.884 32 K CB 1.217 33.753 32.500 0.061 0.000 1.107 32 K HN 0.218 nan 8.250 nan 0.000 0.460 33 V N 3.727 123.716 119.914 0.125 0.000 2.864 33 V HA 0.521 4.641 4.120 -0.000 0.000 0.314 33 V C -0.471 175.696 176.094 0.122 0.000 1.073 33 V CA -1.047 61.361 62.300 0.180 0.000 0.956 33 V CB 2.012 33.938 31.823 0.172 0.000 1.023 33 V HN 0.784 nan 8.190 nan 0.000 0.435 34 M N 4.768 124.461 119.600 0.156 0.000 2.263 34 M HA 0.660 5.140 4.480 -0.000 0.000 0.295 34 M C -1.834 174.538 176.300 0.119 0.000 1.028 34 M CA -0.557 54.804 55.300 0.103 0.000 0.921 34 M CB 1.865 34.518 32.600 0.089 0.000 1.601 34 M HN 0.801 nan 8.290 nan 0.000 0.440 35 I N 5.378 125.994 120.570 0.076 0.000 2.404 35 I HA 0.572 4.742 4.170 -0.000 0.000 0.293 35 I C -1.635 174.515 176.117 0.055 0.000 0.992 35 I CA -0.740 60.604 61.300 0.073 0.000 1.149 35 I CB 1.574 39.590 38.000 0.027 0.000 1.315 35 I HN 0.517 nan 8.210 nan 0.000 0.446 36 V N 7.336 127.285 119.914 0.058 0.000 2.334 36 V HA 0.463 4.583 4.120 -0.000 0.000 0.281 36 V C 0.753 176.937 176.094 0.150 0.000 1.016 36 V CA -0.481 61.893 62.300 0.122 0.000 0.832 36 V CB 1.098 33.052 31.823 0.218 0.000 0.999 36 V HN 0.896 nan 8.190 nan 0.000 0.439 37 G N 3.150 112.015 108.800 0.110 0.000 2.364 37 G HA2 0.340 4.300 3.960 -0.000 0.000 0.267 37 G HA3 0.340 4.300 3.960 -0.000 0.000 0.267 37 G C 0.009 174.980 174.900 0.119 0.000 1.233 37 G CA -0.152 45.002 45.100 0.091 0.000 0.885 37 G HN 0.810 nan 8.290 nan 0.000 0.490 38 C N 3.257 122.626 119.300 0.116 0.000 3.163 38 C HA 0.419 4.879 4.460 -0.000 0.000 0.228 38 C C -0.202 174.876 174.990 0.147 0.000 1.593 38 C CA -1.004 58.104 59.018 0.150 0.000 1.489 38 C CB -1.232 26.609 27.740 0.168 0.000 2.294 38 C HN 0.747 nan 8.230 nan 0.000 0.508 39 D N 0.588 121.052 120.400 0.107 0.000 2.964 39 D HA 0.265 4.905 4.640 -0.000 0.000 0.234 39 D C -2.099 174.248 176.300 0.079 0.000 1.223 39 D CA -1.271 52.770 54.000 0.069 0.000 0.889 39 D CB 2.942 43.741 40.800 -0.000 0.000 1.609 39 D HN -0.149 nan 8.370 nan 0.000 0.523 40 P HA -0.145 nan 4.420 nan 0.000 0.216 40 P C -0.246 177.078 177.300 0.040 0.000 1.154 40 P CA 1.354 64.499 63.100 0.076 0.000 0.865 40 P CB 0.215 31.963 31.700 0.080 0.000 0.789 41 K N 0.262 120.676 120.400 0.023 0.000 2.379 41 K HA 0.334 4.654 4.320 -0.000 0.000 0.284 41 K C 0.213 176.820 176.600 0.011 0.000 1.044 41 K CA -0.238 56.055 56.287 0.010 0.000 0.974 41 K CB 0.512 33.011 32.500 -0.002 0.000 0.962 41 K HN -0.041 nan 8.250 nan 0.000 0.474 42 A N 4.004 126.829 122.820 0.009 0.000 3.126 42 A HA 0.044 4.364 4.320 -0.000 0.000 0.268 42 A C 0.060 177.644 177.584 -0.000 0.000 1.605 42 A CA -0.409 51.633 52.037 0.010 0.000 1.305 42 A CB -0.414 18.591 19.000 0.009 0.000 1.160 42 A HN 0.772 nan 8.150 nan 0.000 0.609 43 D N -0.750 119.647 120.400 -0.005 0.000 2.538 43 D HA 0.069 4.709 4.640 -0.000 0.000 0.231 43 D C 0.439 176.725 176.300 -0.023 0.000 1.229 43 D CA 0.164 54.155 54.000 -0.016 0.000 0.828 43 D CB -0.155 40.633 40.800 -0.019 0.000 1.035 43 D HN 0.179 nan 8.370 nan 0.000 0.495 44 S N -0.394 115.296 115.700 -0.016 0.000 2.575 44 S HA 0.025 4.495 4.470 -0.000 0.000 0.215 44 S C 1.309 175.889 174.600 -0.034 0.000 0.966 44 S CA 0.638 58.824 58.200 -0.023 0.000 0.911 44 S CB 0.214 63.412 63.200 -0.003 0.000 0.780 44 S HN 0.577 nan 8.310 nan 0.000 0.514 45 T N -1.755 112.780 114.554 -0.032 0.000 3.262 45 T HA 0.301 4.651 4.350 -0.000 0.000 0.300 45 T C 1.043 175.712 174.700 -0.052 0.000 0.959 45 T CA -0.517 61.557 62.100 -0.043 0.000 0.936 45 T CB 0.085 68.935 68.868 -0.029 0.000 1.169 45 T HN 0.165 nan 8.240 nan 0.000 0.532 46 R N 1.178 121.652 120.500 -0.044 0.000 2.081 46 R HA 0.138 4.478 4.340 -0.000 0.000 0.235 46 R C 1.781 178.058 176.300 -0.039 0.000 1.131 46 R CA 1.347 57.426 56.100 -0.035 0.000 0.960 46 R CB -0.521 29.762 30.300 -0.028 0.000 0.856 46 R HN 0.462 nan 8.270 nan 0.000 0.436 47 L N 0.407 121.595 121.223 -0.058 0.000 2.291 47 L HA -0.078 4.262 4.340 -0.000 0.000 0.214 47 L C 1.939 178.751 176.870 -0.098 0.000 1.120 47 L CA 0.298 55.105 54.840 -0.056 0.000 0.799 47 L CB -0.150 41.852 42.059 -0.095 0.000 0.925 47 L HN 0.257 nan 8.230 nan 0.000 0.446 48 I N -0.476 120.011 120.570 -0.138 0.000 2.867 48 I HA -0.064 4.106 4.170 -0.000 0.000 0.265 48 I C 2.031 177.942 176.117 -0.342 0.000 1.162 48 I CA 1.167 62.359 61.300 -0.179 0.000 1.471 48 I CB -0.211 37.735 38.000 -0.090 0.000 1.123 48 I HN 0.231 nan 8.210 nan 0.000 0.440 49 L N -0.678 120.397 121.223 -0.248 0.000 2.585 49 L HA 0.122 4.462 4.340 -0.000 0.000 0.226 49 L C 0.332 177.109 176.870 -0.155 0.000 1.113 49 L CA 0.154 54.869 54.840 -0.208 0.000 0.876 49 L CB -0.507 41.504 42.059 -0.079 0.000 1.072 49 L HN 0.352 nan 8.230 nan 0.000 0.468 50 H N -0.751 118.316 119.070 -0.005 0.000 2.820 50 H HA -0.173 4.383 4.556 -0.000 0.000 0.295 50 H C 0.310 175.629 175.328 -0.015 0.000 1.187 50 H CA 0.399 56.437 56.048 -0.016 0.000 1.144 50 H CB -1.176 28.585 29.762 -0.003 0.000 1.354 50 H HN 0.373 nan 8.280 nan 0.000 0.395 51 S N -0.604 115.134 115.700 0.064 0.000 2.622 51 S HA 0.255 4.725 4.470 -0.000 0.000 0.275 51 S C -1.483 173.121 174.600 0.007 0.000 1.112 51 S CA -1.208 57.012 58.200 0.033 0.000 0.837 51 S CB 1.390 64.612 63.200 0.037 0.000 1.082 51 S HN 0.201 nan 8.310 nan 0.000 0.456 52 K N 2.315 122.717 120.400 0.003 0.000 2.383 52 K HA 0.451 4.771 4.320 -0.000 0.000 0.286 52 K C 0.403 177.002 176.600 -0.002 0.000 1.051 52 K CA 0.090 56.375 56.287 -0.003 0.000 0.974 52 K CB 0.534 33.032 32.500 -0.004 0.000 0.968 52 K HN 0.786 nan 8.250 nan 0.000 0.475 53 A N 3.896 126.713 122.820 -0.005 0.000 2.511 53 A HA 0.029 4.349 4.320 -0.000 0.000 0.242 53 A C 0.811 178.393 177.584 -0.003 0.000 1.069 53 A CA 0.166 52.201 52.037 -0.004 0.000 0.763 53 A CB 0.334 19.332 19.000 -0.004 0.000 1.001 53 A HN 0.716 nan 8.150 nan 0.000 0.498 54 Q N 1.076 120.874 119.800 -0.003 0.000 2.378 54 Q HA 0.042 4.382 4.340 -0.000 0.000 0.229 54 Q C -0.195 175.800 176.000 -0.009 0.000 0.882 54 Q CA 0.524 56.324 55.803 -0.005 0.000 0.936 54 Q CB 0.079 28.814 28.738 -0.004 0.000 1.092 54 Q HN 0.849 nan 8.270 nan 0.000 0.535 55 N N 1.950 120.645 118.700 -0.009 0.000 3.303 55 N HA 0.025 4.765 4.740 -0.000 0.000 0.304 55 N C -0.544 174.955 175.510 -0.019 0.000 1.302 55 N CA 0.053 53.094 53.050 -0.015 0.000 1.213 55 N CB 0.369 38.850 38.487 -0.011 0.000 1.481 55 N HN 0.111 nan 8.380 nan 0.000 0.546 56 T N -2.706 111.836 114.554 -0.021 0.000 2.898 56 T HA 0.214 4.564 4.350 -0.000 0.000 0.301 56 T C 1.705 176.371 174.700 -0.056 0.000 1.049 56 T CA -0.577 61.510 62.100 -0.022 0.000 1.095 56 T CB 0.789 69.650 68.868 -0.013 0.000 0.976 56 T HN 0.160 nan 8.240 nan 0.000 0.539 57 I N 1.011 121.542 120.570 -0.066 0.000 2.163 57 I HA -0.191 3.979 4.170 -0.000 0.000 0.243 57 I C 2.576 178.590 176.117 -0.172 0.000 1.085 57 I CA 1.326 62.528 61.300 -0.164 0.000 1.347 57 I CB -0.367 37.549 38.000 -0.140 0.000 1.044 57 I HN 0.597 nan 8.210 nan 0.000 0.408 58 M N 0.042 119.584 119.600 -0.096 0.000 2.099 58 M HA -0.193 4.287 4.480 -0.000 0.000 0.262 58 M C 2.192 178.448 176.300 -0.073 0.000 1.067 58 M CA 1.790 57.042 55.300 -0.080 0.000 1.124 58 M CB -1.217 31.360 32.600 -0.039 0.000 1.353 58 M HN 0.157 nan 8.290 nan 0.000 0.410 59 E N -0.536 119.630 120.200 -0.057 0.000 2.150 59 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 59 E C 1.857 178.421 176.600 -0.061 0.000 0.985 59 E CA 1.101 57.473 56.400 -0.047 0.000 0.814 59 E CB -0.096 29.585 29.700 -0.031 0.000 0.752 59 E HN 0.204 nan 8.360 nan 0.000 0.466 60 M N -0.332 119.217 119.600 -0.085 0.000 2.288 60 M HA 0.049 4.529 4.480 -0.000 0.000 0.266 60 M C 1.899 178.129 176.300 -0.116 0.000 1.072 60 M CA 1.060 56.303 55.300 -0.096 0.000 1.132 60 M CB -0.070 32.460 32.600 -0.116 0.000 1.386 60 M HN 0.126 nan 8.290 nan 0.000 0.432 61 A N -0.661 122.069 122.820 -0.151 0.000 1.969 61 A HA 0.096 4.416 4.320 -0.000 0.000 0.218 61 A C 2.294 179.826 177.584 -0.086 0.000 1.169 61 A CA 1.642 53.591 52.037 -0.148 0.000 0.635 61 A CB -1.117 17.776 19.000 -0.178 0.000 0.810 61 A HN 0.500 nan 8.150 nan 0.000 0.445 62 A N 0.019 122.797 122.820 -0.070 0.000 1.933 62 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 62 A C 1.921 179.482 177.584 -0.038 0.000 1.175 62 A CA 1.622 53.632 52.037 -0.046 0.000 0.628 62 A CB -0.432 18.545 19.000 -0.038 0.000 0.814 62 A HN 0.640 nan 8.150 nan 0.000 0.444 63 E N -0.328 119.847 120.200 -0.041 0.000 2.076 63 E HA 0.017 4.367 4.350 -0.000 0.000 0.190 63 E C 2.013 178.595 176.600 -0.030 0.000 0.979 63 E CA 0.764 57.144 56.400 -0.032 0.000 0.807 63 E CB -0.230 29.452 29.700 -0.031 0.000 0.761 63 E HN 0.564 nan 8.360 nan 0.000 0.454 64 A N 0.309 123.105 122.820 -0.040 0.000 2.239 64 A HA 0.207 4.527 4.320 -0.000 0.000 0.209 64 A C 1.671 179.239 177.584 -0.027 0.000 1.171 64 A CA 1.151 53.168 52.037 -0.033 0.000 0.768 64 A CB -0.458 18.516 19.000 -0.043 0.000 0.790 64 A HN 0.389 nan 8.150 nan 0.000 0.478 65 G N -2.050 106.733 108.800 -0.028 0.000 3.586 65 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.212 65 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.212 65 G C 0.402 175.288 174.900 -0.024 0.000 1.411 65 G CA 0.368 45.455 45.100 -0.021 0.000 0.898 65 G HN 1.003 nan 8.290 nan 0.000 0.575 66 T N -0.319 114.219 114.554 -0.026 0.000 2.883 66 T HA 0.498 4.848 4.350 -0.000 0.000 0.301 66 T C 1.274 175.951 174.700 -0.039 0.000 1.158 66 T CA 0.105 62.190 62.100 -0.026 0.000 1.007 66 T CB 2.191 71.054 68.868 -0.008 0.000 1.186 66 T HN 0.730 nan 8.240 nan 0.000 0.499 67 V N 1.019 120.906 119.914 -0.046 0.000 2.867 67 V HA -0.098 4.022 4.120 -0.000 0.000 0.260 67 V C 2.214 178.322 176.094 0.024 0.000 1.099 67 V CA 1.777 64.032 62.300 -0.075 0.000 1.122 67 V CB -0.625 31.173 31.823 -0.041 0.000 0.708 67 V HN 0.925 nan 8.190 nan 0.000 0.490 68 E N -0.013 120.211 120.200 0.040 0.000 2.427 68 E HA -0.158 4.192 4.350 -0.000 0.000 0.196 68 E C 1.260 177.897 176.600 0.061 0.000 1.028 68 E CA 0.736 57.178 56.400 0.069 0.000 0.864 68 E CB 0.112 29.839 29.700 0.045 0.000 0.813 68 E HN 0.647 nan 8.360 nan 0.000 0.514 69 D N 0.103 120.522 120.400 0.031 0.000 2.379 69 D HA 0.010 4.650 4.640 -0.000 0.000 0.208 69 D C 0.256 176.573 176.300 0.028 0.000 1.065 69 D CA -0.109 53.906 54.000 0.024 0.000 0.848 69 D CB 0.447 41.249 40.800 0.003 0.000 0.949 69 D HN 0.153 nan 8.370 nan 0.000 0.509 70 L N 1.553 122.789 121.223 0.020 0.000 2.417 70 L HA 0.164 4.504 4.340 -0.000 0.000 0.268 70 L C -0.064 176.922 176.870 0.193 0.000 1.158 70 L CA 0.313 55.148 54.840 -0.009 0.000 0.819 70 L CB 0.679 42.541 42.059 -0.327 0.000 1.112 70 L HN -0.191 nan 8.230 nan 0.000 0.458 71 E N 3.785 124.089 120.200 0.173 0.000 2.256 71 E HA 0.192 4.542 4.350 -0.000 0.000 0.268 71 E C 0.579 177.328 176.600 0.249 0.000 0.877 71 E CA -0.624 55.906 56.400 0.217 0.000 0.757 71 E CB 1.938 31.698 29.700 0.100 0.000 1.183 71 E HN 0.651 nan 8.360 nan 0.000 0.418 72 L N 2.063 123.438 121.223 0.253 0.000 2.011 72 L HA -0.366 3.974 4.340 -0.000 0.000 0.225 72 L C 1.765 178.696 176.870 0.102 0.000 1.084 72 L CA 1.892 56.835 54.840 0.171 0.000 0.791 72 L CB -0.301 41.766 42.059 0.012 0.000 0.898 72 L HN 0.650 nan 8.230 nan 0.000 0.440 73 E N -0.110 120.126 120.200 0.059 0.000 2.169 73 E HA -0.273 4.077 4.350 -0.000 0.000 0.202 73 E C 1.713 178.334 176.600 0.035 0.000 1.016 73 E CA 1.744 58.165 56.400 0.035 0.000 0.817 73 E CB -0.373 29.342 29.700 0.024 0.000 0.736 73 E HN 0.568 nan 8.360 nan 0.000 0.462 74 D N -0.266 120.160 120.400 0.043 0.000 2.178 74 D HA -0.104 4.536 4.640 -0.000 0.000 0.202 74 D C 1.886 178.196 176.300 0.017 0.000 0.974 74 D CA 1.701 55.714 54.000 0.022 0.000 0.841 74 D CB 0.103 40.910 40.800 0.010 0.000 0.953 74 D HN 0.346 nan 8.370 nan 0.000 0.478 75 V N -1.694 118.244 119.914 0.039 0.000 3.661 75 V HA 0.230 4.350 4.120 -0.000 0.000 0.271 75 V C 0.460 176.579 176.094 0.041 0.000 1.315 75 V CA -0.377 61.943 62.300 0.033 0.000 1.072 75 V CB 0.087 31.931 31.823 0.034 0.000 0.830 75 V HN -0.096 nan 8.190 nan 0.000 0.443 76 L N 2.348 123.597 121.223 0.043 0.000 2.257 76 L HA 0.777 5.117 4.340 -0.000 0.000 0.290 76 L C -0.376 176.501 176.870 0.012 0.000 1.044 76 L CA -0.204 54.651 54.840 0.025 0.000 0.810 76 L CB 0.711 42.780 42.059 0.016 0.000 1.193 76 L HN 0.134 nan 8.230 nan 0.000 0.425 77 K N 3.321 123.724 120.400 0.005 0.000 2.328 77 K HA 0.899 5.219 4.320 -0.000 0.000 0.246 77 K C -0.971 175.624 176.600 -0.009 0.000 0.955 77 K CA -0.382 55.904 56.287 -0.001 0.000 0.817 77 K CB 2.116 34.614 32.500 -0.004 0.000 1.208 77 K HN 0.641 nan 8.250 nan 0.000 0.432 78 A N 0.647 123.460 122.820 -0.012 0.000 2.340 78 A HA 0.860 5.180 4.320 -0.000 0.000 0.331 78 A C -0.068 177.497 177.584 -0.030 0.000 1.140 78 A CA -0.009 52.016 52.037 -0.020 0.000 0.801 78 A CB 1.265 20.255 19.000 -0.016 0.000 1.234 78 A HN 0.666 nan 8.150 nan 0.000 0.469 79 G N -0.834 107.939 108.800 -0.045 0.000 3.183 79 G HA2 0.458 4.418 3.960 -0.000 0.000 0.247 79 G HA3 0.458 4.418 3.960 -0.000 0.000 0.247 79 G C -0.742 174.134 174.900 -0.040 0.000 1.211 79 G CA -0.638 44.420 45.100 -0.070 0.000 0.835 79 G HN 0.910 nan 8.290 nan 0.000 0.604 80 Y N 1.114 121.305 120.300 -0.181 0.000 2.987 80 Y HA 0.223 4.773 4.550 -0.000 0.000 0.339 80 Y C 1.541 177.414 175.900 -0.044 0.000 1.272 80 Y CA 1.757 59.813 58.100 -0.073 0.000 1.562 80 Y CB 0.288 38.708 38.460 -0.068 0.000 1.253 80 Y HN 1.607 nan 8.280 nan 0.000 0.604 81 G N 3.138 111.441 108.800 -0.829 0.000 2.180 81 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.263 81 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.263 81 G C 1.153 175.894 174.900 -0.266 0.000 0.989 81 G CA 1.030 45.748 45.100 -0.636 0.000 0.692 81 G HN 2.259 nan 8.290 nan 0.000 0.526 82 G N -2.508 106.187 108.800 -0.176 0.000 2.184 82 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.264 82 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.264 82 G C 0.585 175.449 174.900 -0.060 0.000 0.975 82 G CA 0.573 45.618 45.100 -0.091 0.000 0.642 82 G HN 1.702 nan 8.290 nan 0.000 0.536 83 V N 1.282 121.157 119.914 -0.066 0.000 2.557 83 V HA 0.168 4.288 4.120 -0.000 0.000 0.301 83 V C 1.071 177.154 176.094 -0.019 0.000 1.026 83 V CA 0.622 62.904 62.300 -0.029 0.000 1.137 83 V CB 0.799 32.607 31.823 -0.025 0.000 0.917 83 V HN 0.381 nan 8.190 nan 0.000 0.484 84 K N 3.806 124.206 120.400 0.000 0.000 2.205 84 K HA 0.531 4.851 4.320 -0.000 0.000 0.279 84 K C -0.717 175.886 176.600 0.006 0.000 1.027 84 K CA -0.397 55.891 56.287 0.002 0.000 0.932 84 K CB 0.974 33.479 32.500 0.008 0.000 1.032 84 K HN 0.703 nan 8.250 nan 0.000 0.466 85 C N 2.188 121.488 119.300 0.000 0.000 2.634 85 C HA 0.711 5.171 4.460 -0.000 0.000 0.313 85 C C -0.630 174.370 174.990 0.015 0.000 1.198 85 C CA -0.813 58.208 59.018 0.005 0.000 1.605 85 C CB 1.231 28.965 27.740 -0.010 0.000 2.196 85 C HN 0.538 nan 8.230 nan 0.000 0.486 86 V N 1.789 121.721 119.914 0.030 0.000 2.932 86 V HA 0.570 4.690 4.120 -0.000 0.000 0.307 86 V C -1.079 175.048 176.094 0.054 0.000 1.147 86 V CA -0.539 61.788 62.300 0.044 0.000 0.951 86 V CB 2.001 33.859 31.823 0.057 0.000 1.031 86 V HN 0.813 nan 8.190 nan 0.000 0.426 87 E N 1.395 121.624 120.200 0.048 0.000 2.224 87 E HA 0.442 4.792 4.350 -0.000 0.000 0.265 87 E C 0.372 177.003 176.600 0.052 0.000 0.878 87 E CA -0.420 56.009 56.400 0.049 0.000 0.759 87 E CB 2.307 32.023 29.700 0.028 0.000 1.164 87 E HN 0.636 nan 8.360 nan 0.000 0.414 88 S N 1.726 117.470 115.700 0.074 0.000 2.359 88 S HA -0.047 4.423 4.470 -0.000 0.000 0.224 88 S C 1.046 175.667 174.600 0.035 0.000 1.035 88 S CA 1.097 59.338 58.200 0.068 0.000 1.018 88 S CB -0.264 62.992 63.200 0.093 0.000 0.876 88 S HN 0.886 nan 8.310 nan 0.000 0.448 89 G N -0.290 108.534 108.800 0.041 0.000 2.795 89 G HA2 0.371 4.331 3.960 -0.000 0.000 0.664 89 G HA3 0.371 4.331 3.960 -0.000 0.000 0.664 89 G C -0.222 174.699 174.900 0.035 0.000 1.381 89 G CA -0.534 44.581 45.100 0.025 0.000 0.853 89 G HN 1.236 nan 8.290 nan 0.000 0.545 90 G N -0.674 108.142 108.800 0.027 0.000 2.321 90 G HA2 0.870 4.830 3.960 -0.000 0.000 0.296 90 G HA3 0.870 4.830 3.960 -0.000 0.000 0.296 90 G C -3.107 171.809 174.900 0.027 0.000 1.287 90 G CA 0.449 45.571 45.100 0.035 0.000 0.846 90 G HN 1.193 nan 8.290 nan 0.000 0.508 91 P HA 0.354 nan 4.420 nan 0.000 0.276 91 P C -0.234 177.081 177.300 0.025 0.000 1.244 91 P CA -0.175 62.940 63.100 0.024 0.000 0.801 91 P CB 1.427 33.142 31.700 0.026 0.000 1.006 92 E N 1.367 121.577 120.200 0.017 0.000 2.425 92 E HA 0.107 4.457 4.350 -0.000 0.000 0.258 92 E C -1.950 174.661 176.600 0.019 0.000 1.151 92 E CA -1.250 55.159 56.400 0.015 0.000 0.958 92 E CB -0.792 28.914 29.700 0.010 0.000 0.968 92 E HN 0.396 nan 8.360 nan 0.000 0.451 93 P HA 0.004 nan 4.420 nan 0.000 0.266 93 P C 0.271 177.581 177.300 0.018 0.000 1.195 93 P CA 0.906 64.017 63.100 0.018 0.000 0.768 93 P CB 0.466 32.173 31.700 0.012 0.000 0.838 94 G N 0.296 109.109 108.800 0.022 0.000 2.157 94 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.248 94 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.248 94 G C -0.149 174.763 174.900 0.020 0.000 0.979 94 G CA 0.029 45.141 45.100 0.020 0.000 0.650 94 G HN 0.719 nan 8.290 nan 0.000 0.529 95 V N -1.367 118.561 119.914 0.023 0.000 3.204 95 V HA 0.831 4.951 4.120 -0.000 0.000 0.298 95 V C 0.792 176.900 176.094 0.023 0.000 1.328 95 V CA 1.304 63.616 62.300 0.020 0.000 1.035 95 V CB 1.671 33.502 31.823 0.014 0.000 1.095 95 V HN 2.403 nan 8.190 nan 0.000 0.442 96 G N 2.065 110.877 108.800 0.019 0.000 2.642 96 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.231 96 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.231 96 G C -0.170 174.745 174.900 0.024 0.000 1.338 96 G CA 0.152 45.262 45.100 0.018 0.000 0.883 96 G HN 2.185 nan 8.290 nan 0.000 0.570 97 C N 0.353 119.666 119.300 0.020 0.000 2.919 97 C HA 0.782 5.242 4.460 -0.000 0.000 0.337 97 C C 1.663 176.661 174.990 0.013 0.000 1.039 97 C CA 0.487 59.517 59.018 0.019 0.000 1.373 97 C CB 0.052 27.790 27.740 -0.002 0.000 1.843 97 C HN 2.155 nan 8.230 nan 0.000 0.493 98 A N 3.614 126.475 122.820 0.069 0.000 1.972 98 A HA 0.094 4.414 4.320 -0.000 0.000 0.219 98 A C 2.174 179.721 177.584 -0.063 0.000 1.169 98 A CA 2.255 54.358 52.037 0.111 0.000 0.635 98 A CB -0.809 18.365 19.000 0.289 0.000 0.810 98 A HN 1.413 nan 8.150 nan 0.000 0.446 99 G N -0.290 108.366 108.800 -0.240 0.000 2.440 99 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 99 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 99 G C 1.699 176.373 174.900 -0.377 0.000 1.154 99 G CA 1.300 45.986 45.100 -0.689 0.000 0.767 99 G HN 0.534 nan 8.290 nan 0.000 0.552 100 R N 0.983 121.372 120.500 -0.184 0.000 2.092 100 R HA 0.055 4.395 4.340 -0.000 0.000 0.231 100 R C 2.627 178.871 176.300 -0.093 0.000 1.119 100 R CA 1.744 57.776 56.100 -0.115 0.000 0.970 100 R CB -1.165 29.098 30.300 -0.063 0.000 0.864 100 R HN 0.241 nan 8.270 nan 0.000 0.440 101 G N -0.393 108.360 108.800 -0.079 0.000 2.446 101 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 101 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 101 G C 1.395 176.272 174.900 -0.037 0.000 1.168 101 G CA 1.135 46.211 45.100 -0.040 0.000 0.771 101 G HN 0.253 nan 8.290 nan 0.000 0.551 102 V N 1.071 120.936 119.914 -0.081 0.000 2.427 102 V HA -0.098 4.022 4.120 -0.000 0.000 0.248 102 V C 2.782 178.846 176.094 -0.050 0.000 1.051 102 V CA 1.317 63.588 62.300 -0.048 0.000 1.048 102 V CB -0.336 31.436 31.823 -0.084 0.000 0.666 102 V HN 0.398 nan 8.190 nan 0.000 0.456 103 I N 0.165 120.675 120.570 -0.100 0.000 2.208 103 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 103 I C 2.507 178.621 176.117 -0.006 0.000 1.097 103 I CA 1.972 63.235 61.300 -0.062 0.000 1.363 103 I CB -0.655 37.299 38.000 -0.077 0.000 1.051 103 I HN 0.306 nan 8.210 nan 0.000 0.413 104 T N 0.548 115.100 114.554 -0.003 0.000 2.821 104 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 104 T C 2.030 176.778 174.700 0.080 0.000 1.046 104 T CA 1.247 63.365 62.100 0.029 0.000 1.139 104 T CB -0.213 68.656 68.868 0.002 0.000 0.871 104 T HN 0.463 nan 8.240 nan 0.000 0.454 105 A N 1.837 124.699 122.820 0.070 0.000 1.855 105 A HA -0.017 4.303 4.320 -0.000 0.000 0.215 105 A C 2.226 179.931 177.584 0.200 0.000 1.191 105 A CA 1.032 53.145 52.037 0.128 0.000 0.613 105 A CB -0.637 18.419 19.000 0.095 0.000 0.829 105 A HN 0.379 nan 8.150 nan 0.000 0.442 106 I N 0.776 121.435 120.570 0.148 0.000 2.226 106 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 106 I C 1.842 178.051 176.117 0.155 0.000 1.100 106 I CA 1.391 62.793 61.300 0.170 0.000 1.374 106 I CB -1.617 36.440 38.000 0.095 0.000 1.057 106 I HN 0.331 nan 8.210 nan 0.000 0.413 107 N N 0.797 119.569 118.700 0.119 0.000 2.223 107 N HA -0.205 4.535 4.740 -0.000 0.000 0.185 107 N C 1.813 177.392 175.510 0.115 0.000 1.016 107 N CA 1.037 54.146 53.050 0.099 0.000 0.863 107 N CB -0.549 37.983 38.487 0.076 0.000 0.983 107 N HN 0.340 nan 8.380 nan 0.000 0.429 108 F N 1.740 121.698 119.950 0.014 0.000 2.113 108 F HA -0.021 4.506 4.527 -0.000 0.000 0.297 108 F C 2.012 177.800 175.800 -0.021 0.000 1.103 108 F CA 1.036 59.034 58.000 -0.003 0.000 1.248 108 F CB -0.431 38.563 39.000 -0.009 0.000 0.999 108 F HN -0.090 nan 8.300 nan 0.000 0.475 109 L N 0.036 121.162 121.223 -0.161 0.000 2.083 109 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 109 L C 2.437 179.122 176.870 -0.309 0.000 1.083 109 L CA 1.588 56.205 54.840 -0.371 0.000 0.752 109 L CB -0.778 41.137 42.059 -0.240 0.000 0.899 109 L HN 0.174 nan 8.230 nan 0.000 0.433 110 E N 0.821 120.993 120.200 -0.047 0.000 2.072 110 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 110 E C 1.971 178.545 176.600 -0.043 0.000 0.985 110 E CA 1.468 57.907 56.400 0.065 0.000 0.801 110 E CB 0.055 29.823 29.700 0.114 0.000 0.750 110 E HN 0.437 nan 8.360 nan 0.000 0.452 111 E N -0.254 119.880 120.200 -0.109 0.000 2.216 111 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 111 E C 1.256 177.742 176.600 -0.190 0.000 0.988 111 E CA 0.648 56.979 56.400 -0.115 0.000 0.834 111 E CB 0.097 29.751 29.700 -0.076 0.000 0.772 111 E HN 0.192 nan 8.360 nan 0.000 0.479 112 E N 0.018 120.000 120.200 -0.363 0.000 2.476 112 E HA 0.030 4.380 4.350 -0.000 0.000 0.191 112 E C 0.872 177.315 176.600 -0.262 0.000 1.064 112 E CA 0.320 56.490 56.400 -0.383 0.000 0.866 112 E CB 0.338 29.603 29.700 -0.726 0.000 0.952 112 E HN 0.323 nan 8.360 nan 0.000 0.492 113 G N 1.712 110.394 108.800 -0.197 0.000 2.341 113 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.292 113 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.292 113 G C 1.168 175.975 174.900 -0.155 0.000 1.021 113 G CA 0.644 45.672 45.100 -0.119 0.000 0.905 113 G HN 0.428 nan 8.290 nan 0.000 0.508 114 A N -0.650 121.993 122.820 -0.295 0.000 1.933 114 A HA 0.100 4.420 4.320 -0.000 0.000 0.218 114 A C 1.327 178.766 177.584 -0.241 0.000 1.175 114 A CA 1.378 53.226 52.037 -0.314 0.000 0.628 114 A CB -0.252 18.473 19.000 -0.459 0.000 0.814 114 A HN 0.709 nan 8.150 nan 0.000 0.444 115 Y N 2.097 122.377 120.300 -0.034 0.000 2.937 115 Y HA 0.195 4.745 4.550 -0.000 0.000 0.364 115 Y C 0.943 176.826 175.900 -0.028 0.000 1.164 115 Y CA -0.575 57.511 58.100 -0.023 0.000 2.025 115 Y CB -1.296 37.160 38.460 -0.006 0.000 2.155 115 Y HN 0.569 nan 8.280 nan 0.000 0.409 116 E N 0.178 120.413 120.200 0.059 0.000 2.468 116 E HA -0.173 4.177 4.350 -0.000 0.000 0.263 116 E C 0.598 177.218 176.600 0.034 0.000 1.192 116 E CA 0.026 56.442 56.400 0.026 0.000 1.016 116 E CB 0.683 30.384 29.700 0.003 0.000 0.980 116 E HN 0.400 nan 8.360 nan 0.000 0.467 117 D N 0.363 120.771 120.400 0.014 0.000 2.144 117 D HA -0.163 4.477 4.640 -0.000 0.000 0.200 117 D C 0.969 177.269 176.300 -0.000 0.000 0.978 117 D CA 1.456 55.459 54.000 0.005 0.000 0.833 117 D CB -0.121 40.679 40.800 -0.001 0.000 0.961 117 D HN 0.598 nan 8.370 nan 0.000 0.470 118 D N -0.180 120.222 120.400 0.003 0.000 2.395 118 D HA -0.025 4.615 4.640 -0.000 0.000 0.226 118 D C 0.359 176.664 176.300 0.008 0.000 1.146 118 D CA -0.245 53.756 54.000 0.001 0.000 0.830 118 D CB -0.433 40.368 40.800 0.002 0.000 0.958 118 D HN 0.201 nan 8.370 nan 0.000 0.501 119 L N 0.625 121.856 121.223 0.013 0.000 2.395 119 L HA 0.157 4.497 4.340 -0.000 0.000 0.269 119 L C 1.218 178.088 176.870 -0.001 0.000 1.133 119 L CA -0.431 54.427 54.840 0.030 0.000 0.812 119 L CB 1.185 43.275 42.059 0.052 0.000 1.125 119 L HN -0.155 nan 8.230 nan 0.000 0.452 120 D N 1.496 121.918 120.400 0.036 0.000 2.262 120 D HA 0.114 4.754 4.640 -0.000 0.000 0.212 120 D C -0.251 175.887 176.300 -0.271 0.000 0.964 120 D CA 1.257 55.224 54.000 -0.055 0.000 0.875 120 D CB 0.517 41.396 40.800 0.133 0.000 0.996 120 D HN 0.149 nan 8.370 nan 0.000 0.497 121 F N -0.161 119.807 119.950 0.030 0.000 2.588 121 F HA 0.402 4.929 4.527 -0.000 0.000 0.310 121 F C -0.511 175.286 175.800 -0.005 0.000 1.082 121 F CA -0.987 57.011 58.000 -0.004 0.000 0.929 121 F CB 2.430 41.517 39.000 0.144 0.000 1.254 121 F HN -0.449 nan 8.300 nan 0.000 0.455 122 V N 2.996 122.921 119.914 0.018 0.000 2.569 122 V HA 0.432 4.552 4.120 -0.000 0.000 0.301 122 V C -1.255 174.662 176.094 -0.295 0.000 1.044 122 V CA -0.861 61.392 62.300 -0.078 0.000 0.874 122 V CB 1.727 33.425 31.823 -0.209 0.000 1.002 122 V HN 0.486 nan 8.190 nan 0.000 0.424 123 F N 3.936 123.787 119.950 -0.164 0.000 2.444 123 F HA 0.609 5.136 4.527 -0.000 0.000 0.342 123 F C -0.370 175.306 175.800 -0.207 0.000 1.121 123 F CA -0.748 57.179 58.000 -0.121 0.000 0.997 123 F CB 1.518 40.504 39.000 -0.023 0.000 1.130 123 F HN 0.377 nan 8.300 nan 0.000 0.454 124 Y N 1.580 121.988 120.300 0.179 0.000 2.404 124 Y HA 0.247 4.797 4.550 -0.000 0.000 0.344 124 Y C 0.022 175.952 175.900 0.050 0.000 0.970 124 Y CA -1.027 57.132 58.100 0.098 0.000 1.180 124 Y CB 0.656 39.139 38.460 0.038 0.000 1.138 124 Y HN 0.414 nan 8.280 nan 0.000 0.510 125 D N 3.574 124.071 120.400 0.161 0.000 2.428 125 D HA 0.351 4.991 4.640 -0.000 0.000 0.221 125 D C -0.915 175.375 176.300 -0.017 0.000 1.123 125 D CA -0.153 53.879 54.000 0.053 0.000 0.869 125 D CB 0.642 41.463 40.800 0.036 0.000 1.032 125 D HN 0.209 nan 8.370 nan 0.000 0.506 126 V N 4.515 124.333 119.914 -0.161 0.000 2.617 126 V HA 0.310 4.430 4.120 -0.000 0.000 0.298 126 V C 1.042 177.015 176.094 -0.202 0.000 1.048 126 V CA -1.073 61.086 62.300 -0.235 0.000 0.964 126 V CB 1.159 32.611 31.823 -0.618 0.000 1.004 126 V HN 0.533 nan 8.190 nan 0.000 0.466 127 L N 2.162 123.262 121.223 -0.205 0.000 2.461 127 L HA 0.453 4.793 4.340 -0.000 0.000 0.259 127 L C 1.376 178.140 176.870 -0.176 0.000 1.248 127 L CA 0.432 55.146 54.840 -0.210 0.000 0.823 127 L CB -0.044 41.818 42.059 -0.327 0.000 1.111 127 L HN 0.678 nan 8.230 nan 0.000 0.516 128 G N -0.842 107.885 108.800 -0.121 0.000 2.551 128 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.216 128 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.216 128 G C 0.289 175.165 174.900 -0.040 0.000 1.137 128 G CA 0.053 45.124 45.100 -0.048 0.000 0.798 128 G HN 0.769 nan 8.290 nan 0.000 0.536 129 D N 1.755 122.085 120.400 -0.116 0.000 2.499 129 D HA 0.213 4.853 4.640 -0.000 0.000 0.225 129 D C 0.482 176.701 176.300 -0.135 0.000 1.124 129 D CA -0.205 53.743 54.000 -0.087 0.000 0.938 129 D CB 1.456 42.210 40.800 -0.076 0.000 1.014 129 D HN 0.120 nan 8.370 nan 0.000 0.517 130 V N 0.541 120.451 119.914 -0.006 0.000 2.242 130 V HA 0.029 4.149 4.120 -0.000 0.000 0.242 130 V C 1.430 177.620 176.094 0.160 0.000 1.240 130 V CA -0.468 61.898 62.300 0.110 0.000 1.211 130 V CB -0.218 31.741 31.823 0.226 0.000 1.338 130 V HN 0.261 nan 8.190 nan 0.000 0.499 131 V N 1.100 121.126 119.914 0.187 0.000 3.623 131 V HA 0.253 4.373 4.120 -0.000 0.000 0.271 131 V C 0.829 177.046 176.094 0.205 0.000 1.248 131 V CA 0.482 62.886 62.300 0.173 0.000 1.156 131 V CB -1.518 30.388 31.823 0.138 0.000 0.870 131 V HN 1.018 nan 8.190 nan 0.000 0.453 132 C N -3.286 116.186 119.300 0.287 0.000 3.314 132 C HA 0.827 5.287 4.460 -0.000 0.000 0.344 132 C C 1.889 176.964 174.990 0.141 0.000 1.461 132 C CA -0.173 58.952 59.018 0.178 0.000 1.249 132 C CB 0.998 28.805 27.740 0.111 0.000 1.632 132 C HN 0.370 nan 8.230 nan 0.000 0.452 133 G N 0.680 109.525 108.800 0.073 0.000 2.440 133 G HA2 0.132 4.092 3.960 -0.000 0.000 0.218 133 G HA3 0.132 4.092 3.960 -0.000 0.000 0.218 133 G C 1.500 176.380 174.900 -0.033 0.000 1.154 133 G CA 1.562 46.698 45.100 0.061 0.000 0.767 133 G HN 1.616 nan 8.290 nan 0.000 0.552 134 G N 0.436 109.144 108.800 -0.153 0.000 2.469 134 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.220 134 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.220 134 G C 1.358 176.061 174.900 -0.329 0.000 1.136 134 G CA 0.674 45.590 45.100 -0.305 0.000 0.759 134 G HN 0.367 nan 8.290 nan 0.000 0.562 135 F N 0.989 120.948 119.950 0.016 0.000 2.802 135 F HA 0.410 4.937 4.527 -0.000 0.000 0.300 135 F C 2.299 178.126 175.800 0.045 0.000 1.168 135 F CA 0.029 58.048 58.000 0.031 0.000 1.433 135 F CB 0.196 39.238 39.000 0.069 0.000 1.115 135 F HN 0.230 nan 8.300 nan 0.000 0.582 136 A N -1.242 121.606 122.820 0.046 0.000 2.390 136 A HA 0.156 4.476 4.320 -0.000 0.000 0.232 136 A C 1.931 179.323 177.584 -0.319 0.000 1.233 136 A CA 0.008 51.930 52.037 -0.192 0.000 0.907 136 A CB -0.335 18.398 19.000 -0.446 0.000 0.967 136 A HN 0.185 nan 8.150 nan 0.000 0.512 137 M N 1.009 120.501 119.600 -0.181 0.000 2.106 137 M HA -0.074 4.406 4.480 -0.000 0.000 0.259 137 M C -1.097 175.052 176.300 -0.253 0.000 1.068 137 M CA 1.827 57.018 55.300 -0.182 0.000 1.100 137 M CB -1.090 31.435 32.600 -0.126 0.000 1.351 137 M HN 0.141 nan 8.290 nan 0.000 0.404 138 P HA -0.073 nan 4.420 nan 0.000 0.221 138 P C 0.829 177.898 177.300 -0.385 0.000 1.145 138 P CA 1.187 63.949 63.100 -0.564 0.000 0.795 138 P CB -0.463 30.895 31.700 -0.570 0.000 0.775 139 I N -5.303 115.110 120.570 -0.262 0.000 3.856 139 I HA 0.302 4.472 4.170 -0.000 0.000 0.333 139 I C 0.575 176.570 176.117 -0.205 0.000 1.525 139 I CA -0.577 60.597 61.300 -0.209 0.000 1.173 139 I CB 0.022 37.913 38.000 -0.181 0.000 1.175 139 I HN -0.279 nan 8.210 nan 0.000 0.424 140 R N 1.539 121.925 120.500 -0.191 0.000 2.574 140 R HA 0.314 4.654 4.340 -0.000 0.000 0.266 140 R C 0.087 176.377 176.300 -0.017 0.000 1.157 140 R CA -0.624 55.449 56.100 -0.046 0.000 1.187 140 R CB 0.587 30.864 30.300 -0.038 0.000 1.179 140 R HN 0.333 nan 8.270 nan 0.000 0.600 141 E N 1.475 121.688 120.200 0.021 0.000 2.452 141 E HA -0.141 4.209 4.350 -0.000 0.000 0.261 141 E C -0.389 176.200 176.600 -0.019 0.000 0.987 141 E CA 0.415 56.818 56.400 0.005 0.000 0.926 141 E CB 0.218 29.926 29.700 0.013 0.000 0.934 141 E HN 0.417 nan 8.360 nan 0.000 0.452 142 N N 2.134 120.818 118.700 -0.026 0.000 2.776 142 N HA -0.170 4.570 4.740 -0.000 0.000 0.249 142 N C -0.593 174.880 175.510 -0.061 0.000 1.111 142 N CA 1.002 54.030 53.050 -0.036 0.000 0.711 142 N CB -0.527 37.947 38.487 -0.022 0.000 1.065 142 N HN 0.417 nan 8.380 nan 0.000 0.556 143 K N 0.230 120.584 120.400 -0.076 0.000 3.430 143 K HA 0.624 4.944 4.320 -0.000 0.000 0.275 143 K C 0.509 177.079 176.600 -0.050 0.000 0.982 143 K CA 0.029 56.251 56.287 -0.109 0.000 1.580 143 K CB -0.371 32.011 32.500 -0.197 0.000 3.291 143 K HN 0.067 nan 8.250 nan 0.000 0.986 144 A N 1.774 124.584 122.820 -0.018 0.000 2.511 144 A HA 0.040 4.360 4.320 -0.000 0.000 0.242 144 A C 0.657 178.237 177.584 -0.008 0.000 1.069 144 A CA 0.339 52.413 52.037 0.062 0.000 0.763 144 A CB 0.168 19.244 19.000 0.127 0.000 1.001 144 A HN 0.394 nan 8.150 nan 0.000 0.498 145 Q N 0.271 120.059 119.800 -0.020 0.000 2.350 145 Q HA 0.097 4.437 4.340 -0.000 0.000 0.225 145 Q C -0.206 175.766 176.000 -0.048 0.000 0.878 145 Q CA 0.846 56.627 55.803 -0.036 0.000 0.935 145 Q CB 0.506 29.217 28.738 -0.044 0.000 1.099 145 Q HN 0.967 nan 8.270 nan 0.000 0.527 146 E N 0.025 120.192 120.200 -0.055 0.000 2.314 146 E HA 0.642 4.992 4.350 -0.000 0.000 0.272 146 E C -0.885 175.613 176.600 -0.172 0.000 0.884 146 E CA -0.635 55.682 56.400 -0.138 0.000 0.753 146 E CB 2.174 31.788 29.700 -0.144 0.000 1.213 146 E HN -0.104 nan 8.360 nan 0.000 0.432 147 I N 1.967 122.370 120.570 -0.279 0.000 2.509 147 I HA 0.363 4.533 4.170 -0.000 0.000 0.293 147 I C -1.300 174.595 176.117 -0.369 0.000 1.020 147 I CA -1.051 60.153 61.300 -0.160 0.000 1.088 147 I CB 1.273 39.246 38.000 -0.045 0.000 1.267 147 I HN 0.507 nan 8.210 nan 0.000 0.430 148 Y N 5.793 126.195 120.300 0.170 0.000 2.350 148 Y HA 0.555 5.105 4.550 -0.000 0.000 0.338 148 Y C -0.158 175.837 175.900 0.159 0.000 0.961 148 Y CA -0.650 57.538 58.100 0.147 0.000 1.100 148 Y CB 1.676 40.231 38.460 0.157 0.000 1.179 148 Y HN 0.311 nan 8.280 nan 0.000 0.454 149 I N 4.543 125.257 120.570 0.240 0.000 2.312 149 I HA 0.319 4.489 4.170 -0.000 0.000 0.290 149 I C -0.638 175.573 176.117 0.157 0.000 1.008 149 I CA -0.876 60.535 61.300 0.184 0.000 1.226 149 I CB 0.961 39.026 38.000 0.108 0.000 1.371 149 I HN 0.259 nan 8.210 nan 0.000 0.468 150 V N 6.192 126.189 119.914 0.139 0.000 2.546 150 V HA 0.396 4.516 4.120 -0.000 0.000 0.284 150 V C 0.326 176.455 176.094 0.059 0.000 1.050 150 V CA -0.282 62.072 62.300 0.090 0.000 0.981 150 V CB 1.065 32.931 31.823 0.072 0.000 0.990 150 V HN 1.053 nan 8.190 nan 0.000 0.474 151 C N 2.415 121.733 119.300 0.031 0.000 3.276 151 C HA 0.992 5.452 4.460 -0.000 0.000 0.370 151 C C -0.270 174.710 174.990 -0.017 0.000 1.624 151 C CA -0.008 59.021 59.018 0.018 0.000 1.179 151 C CB 1.362 29.121 27.740 0.030 0.000 1.909 151 C HN 1.121 nan 8.230 nan 0.000 0.434 152 S N -1.114 114.580 115.700 -0.009 0.000 2.656 152 S HA 0.655 5.125 4.470 -0.000 0.000 0.273 152 S C 0.578 175.184 174.600 0.011 0.000 1.168 152 S CA 0.212 58.396 58.200 -0.027 0.000 0.817 152 S CB 0.785 63.963 63.200 -0.037 0.000 1.146 152 S HN 2.409 nan 8.310 nan 0.000 0.475 153 G N -0.116 108.700 108.800 0.026 0.000 2.586 153 G HA2 0.069 4.029 3.960 -0.000 0.000 0.215 153 G HA3 0.069 4.029 3.960 -0.000 0.000 0.215 153 G C 0.191 175.119 174.900 0.048 0.000 1.128 153 G CA 0.210 45.341 45.100 0.052 0.000 0.774 153 G HN 0.768 nan 8.290 nan 0.000 0.543 154 E N 0.326 120.548 120.200 0.037 0.000 2.414 154 E HA 0.070 4.420 4.350 -0.000 0.000 0.263 154 E C 1.348 177.978 176.600 0.049 0.000 1.000 154 E CA -0.606 55.817 56.400 0.038 0.000 0.914 154 E CB 0.881 30.598 29.700 0.028 0.000 0.948 154 E HN -0.042 nan 8.360 nan 0.000 0.444 155 M N 3.427 123.057 119.600 0.050 0.000 2.110 155 M HA -0.239 4.241 4.480 -0.000 0.000 0.257 155 M C 1.536 177.885 176.300 0.082 0.000 1.071 155 M CA 2.124 57.461 55.300 0.062 0.000 1.096 155 M CB -0.240 32.385 32.600 0.043 0.000 1.300 155 M HN 0.660 nan 8.290 nan 0.000 0.411 156 M N -0.159 119.475 119.600 0.056 0.000 2.159 156 M HA -0.118 4.362 4.480 -0.000 0.000 0.263 156 M C 2.321 178.692 176.300 0.119 0.000 1.063 156 M CA 1.774 57.116 55.300 0.070 0.000 1.110 156 M CB -1.809 30.805 32.600 0.022 0.000 1.374 156 M HN 0.452 nan 8.290 nan 0.000 0.411 157 A N -0.406 122.464 122.820 0.082 0.000 1.969 157 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 157 A C 2.203 179.836 177.584 0.082 0.000 1.169 157 A CA 1.197 53.278 52.037 0.074 0.000 0.635 157 A CB -0.471 18.556 19.000 0.044 0.000 0.810 157 A HN 0.478 nan 8.150 nan 0.000 0.445 158 M N -2.464 117.189 119.600 0.088 0.000 2.254 158 M HA -0.042 4.438 4.480 -0.000 0.000 0.265 158 M C 2.156 178.507 176.300 0.085 0.000 1.066 158 M CA 1.357 56.700 55.300 0.072 0.000 1.123 158 M CB -0.335 32.305 32.600 0.066 0.000 1.388 158 M HN 0.612 nan 8.290 nan 0.000 0.425 159 Y N 1.093 121.402 120.300 0.014 0.000 2.200 159 Y HA -0.145 4.405 4.550 -0.000 0.000 0.290 159 Y C 2.383 178.291 175.900 0.014 0.000 1.137 159 Y CA 1.641 59.749 58.100 0.014 0.000 1.163 159 Y CB -0.229 38.239 38.460 0.014 0.000 0.988 159 Y HN 0.146 nan 8.280 nan 0.000 0.518 160 A N 0.429 123.343 122.820 0.156 0.000 1.930 160 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 160 A C 2.371 179.947 177.584 -0.014 0.000 1.175 160 A CA 1.635 53.718 52.037 0.078 0.000 0.627 160 A CB -1.382 17.689 19.000 0.118 0.000 0.815 160 A HN 0.598 nan 8.150 nan 0.000 0.443 161 A N 0.139 122.957 122.820 -0.004 0.000 1.898 161 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 161 A C 2.062 179.607 177.584 -0.064 0.000 1.181 161 A CA 1.653 53.682 52.037 -0.013 0.000 0.620 161 A CB -0.705 18.300 19.000 0.008 0.000 0.819 161 A HN 0.684 nan 8.150 nan 0.000 0.442 162 N N -0.327 118.306 118.700 -0.112 0.000 2.270 162 N HA -0.160 4.580 4.740 -0.000 0.000 0.181 162 N C 1.789 177.182 175.510 -0.195 0.000 1.016 162 N CA 1.180 54.141 53.050 -0.148 0.000 0.870 162 N CB -0.278 38.105 38.487 -0.173 0.000 0.979 162 N HN 0.682 nan 8.380 nan 0.000 0.431 163 N N 0.857 119.393 118.700 -0.273 0.000 2.106 163 N HA -0.096 4.644 4.740 -0.000 0.000 0.188 163 N C 1.953 177.389 175.510 -0.123 0.000 1.029 163 N CA 0.713 53.616 53.050 -0.245 0.000 0.848 163 N CB 0.014 38.337 38.487 -0.274 0.000 1.007 163 N HN 0.228 nan 8.380 nan 0.000 0.423 164 I N 0.618 121.132 120.570 -0.092 0.000 2.361 164 I HA -0.194 3.976 4.170 -0.000 0.000 0.251 164 I C 2.228 178.277 176.117 -0.112 0.000 1.133 164 I CA 0.616 61.863 61.300 -0.088 0.000 1.413 164 I CB -0.121 37.839 38.000 -0.067 0.000 1.073 164 I HN 0.123 nan 8.210 nan 0.000 0.424 165 S N 0.577 116.219 115.700 -0.097 0.000 2.383 165 S HA -0.149 4.321 4.470 -0.000 0.000 0.227 165 S C 1.925 176.479 174.600 -0.077 0.000 1.026 165 S CA 1.146 59.294 58.200 -0.087 0.000 0.981 165 S CB -0.091 63.065 63.200 -0.074 0.000 0.818 165 S HN 0.398 nan 8.310 nan 0.000 0.472 166 K N 0.723 121.076 120.400 -0.080 0.000 2.057 166 K HA -0.057 4.263 4.320 -0.000 0.000 0.207 166 K C 2.369 178.939 176.600 -0.051 0.000 1.049 166 K CA 1.225 57.473 56.287 -0.065 0.000 0.931 166 K CB -0.555 31.904 32.500 -0.069 0.000 0.714 166 K HN 0.416 nan 8.250 nan 0.000 0.440 167 G N 1.438 110.212 108.800 -0.043 0.000 2.432 167 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.219 167 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.219 167 G C 1.487 176.409 174.900 0.038 0.000 1.135 167 G CA 0.547 45.647 45.100 -0.000 0.000 0.767 167 G HN 0.149 nan 8.290 nan 0.000 0.550 168 I N 0.418 120.975 120.570 -0.022 0.000 2.353 168 I HA -0.122 4.048 4.170 -0.000 0.000 0.248 168 I C 2.691 178.814 176.117 0.010 0.000 1.119 168 I CA 0.179 61.480 61.300 0.001 0.000 1.417 168 I CB -0.151 37.799 38.000 -0.084 0.000 1.078 168 I HN -0.001 nan 8.210 nan 0.000 0.421 169 V N 1.514 121.407 119.914 -0.035 0.000 2.317 169 V HA -0.394 3.726 4.120 -0.000 0.000 0.251 169 V C 2.571 178.614 176.094 -0.085 0.000 1.065 169 V CA 2.355 64.623 62.300 -0.053 0.000 1.049 169 V CB -0.846 30.942 31.823 -0.058 0.000 0.651 169 V HN 0.497 nan 8.190 nan 0.000 0.450 170 K N -0.651 119.660 120.400 -0.148 0.000 2.002 170 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 170 K C 2.195 178.592 176.600 -0.338 0.000 1.048 170 K CA 2.147 58.259 56.287 -0.292 0.000 0.930 170 K CB -0.389 31.833 32.500 -0.464 0.000 0.714 170 K HN 0.477 nan 8.250 nan 0.000 0.438 171 Y N 0.323 120.590 120.300 -0.056 0.000 2.352 171 Y HA -0.040 4.510 4.550 -0.000 0.000 0.292 171 Y C 2.322 178.190 175.900 -0.054 0.000 1.136 171 Y CA 0.999 59.066 58.100 -0.054 0.000 1.227 171 Y CB -0.352 38.070 38.460 -0.064 0.000 0.991 171 Y HN 0.246 nan 8.280 nan 0.000 0.545 172 A N 0.022 122.870 122.820 0.046 0.000 1.970 172 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 172 A C 1.977 179.551 177.584 -0.016 0.000 1.170 172 A CA 1.391 53.433 52.037 0.009 0.000 0.645 172 A CB -0.371 18.622 19.000 -0.011 0.000 0.816 172 A HN 0.366 nan 8.150 nan 0.000 0.447 173 N N 0.341 119.017 118.700 -0.040 0.000 2.333 173 N HA -0.093 4.647 4.740 -0.000 0.000 0.178 173 N C 1.932 177.416 175.510 -0.043 0.000 1.018 173 N CA 1.632 54.654 53.050 -0.045 0.000 0.882 173 N CB -0.212 38.239 38.487 -0.060 0.000 0.984 173 N HN 0.606 nan 8.380 nan 0.000 0.434 174 S N -0.988 114.681 115.700 -0.052 0.000 2.501 174 S HA 0.223 4.693 4.470 -0.000 0.000 0.220 174 S C 1.123 175.717 174.600 -0.010 0.000 0.997 174 S CA 0.357 58.533 58.200 -0.040 0.000 0.919 174 S CB 0.295 63.456 63.200 -0.065 0.000 0.778 174 S HN 0.251 nan 8.310 nan 0.000 0.523 175 G N 0.913 109.716 108.800 0.005 0.000 3.257 175 G HA2 0.486 4.446 3.960 -0.000 0.000 0.205 175 G HA3 0.486 4.446 3.960 -0.000 0.000 0.205 175 G C 0.235 175.136 174.900 0.001 0.000 1.234 175 G CA 0.108 45.215 45.100 0.012 0.000 0.918 175 G HN 0.507 nan 8.290 nan 0.000 0.602 176 S N -1.026 114.674 115.700 -0.001 0.000 2.559 176 S HA 0.264 4.734 4.470 -0.000 0.000 0.226 176 S C 0.523 175.114 174.600 -0.014 0.000 1.000 176 S CA -0.116 58.078 58.200 -0.010 0.000 0.948 176 S CB -0.004 63.187 63.200 -0.015 0.000 0.870 176 S HN 0.524 nan 8.310 nan 0.000 0.497 177 V N 2.997 122.908 119.914 -0.006 0.000 2.763 177 V HA 0.378 4.498 4.120 -0.000 0.000 0.306 177 V C 0.402 176.479 176.094 -0.028 0.000 1.059 177 V CA -0.103 62.188 62.300 -0.016 0.000 1.138 177 V CB -0.180 31.642 31.823 -0.002 0.000 0.940 177 V HN 0.426 nan 8.190 nan 0.000 0.489 178 R N 2.495 122.965 120.500 -0.050 0.000 2.771 178 R HA 0.550 4.890 4.340 -0.000 0.000 0.274 178 R C -1.263 174.975 176.300 -0.103 0.000 0.987 178 R CA -1.166 54.897 56.100 -0.062 0.000 0.908 178 R CB 2.178 32.446 30.300 -0.053 0.000 1.213 178 R HN 0.581 nan 8.270 nan 0.000 0.468 179 L N 1.219 122.383 121.223 -0.098 0.000 2.281 179 L HA 0.378 4.718 4.340 -0.000 0.000 0.285 179 L C 1.052 177.827 176.870 -0.158 0.000 1.074 179 L CA 0.594 55.355 54.840 -0.131 0.000 0.817 179 L CB 1.213 43.224 42.059 -0.081 0.000 1.168 179 L HN 0.886 nan 8.230 nan 0.000 0.434 180 G N 2.810 111.415 108.800 -0.325 0.000 2.838 180 G HA2 0.488 4.448 3.960 -0.000 0.000 0.210 180 G HA3 0.488 4.448 3.960 -0.000 0.000 0.210 180 G C 0.504 175.398 174.900 -0.011 0.000 1.153 180 G CA 0.495 45.423 45.100 -0.286 0.000 0.778 180 G HN 1.193 nan 8.290 nan 0.000 0.539 181 G N -1.060 107.750 108.800 0.016 0.000 2.339 181 G HA2 0.195 4.155 3.960 -0.000 0.000 0.381 181 G HA3 0.195 4.155 3.960 -0.000 0.000 0.381 181 G C -1.283 173.742 174.900 0.207 0.000 1.400 181 G CA -1.087 44.106 45.100 0.155 0.000 1.002 181 G HN 0.349 nan 8.290 nan 0.000 0.633 182 L N 0.151 121.470 121.223 0.160 0.000 2.322 182 L HA 0.670 5.010 4.340 -0.000 0.000 0.279 182 L C 0.149 177.107 176.870 0.147 0.000 1.036 182 L CA -0.894 54.030 54.840 0.140 0.000 0.807 182 L CB 1.706 43.814 42.059 0.081 0.000 1.226 182 L HN 0.420 nan 8.230 nan 0.000 0.433 183 I N 2.284 122.934 120.570 0.133 0.000 2.355 183 I HA 0.174 4.344 4.170 -0.000 0.000 0.288 183 I C -0.259 175.872 176.117 0.023 0.000 0.999 183 I CA -0.355 61.003 61.300 0.095 0.000 1.163 183 I CB 1.787 39.845 38.000 0.097 0.000 1.316 183 I HN 0.589 nan 8.210 nan 0.000 0.454 184 C N 6.471 125.749 119.300 -0.036 0.000 2.322 184 C HA 0.265 4.725 4.460 -0.000 0.000 0.343 184 C C 0.558 175.345 174.990 -0.338 0.000 1.190 184 C CA -0.420 58.501 59.018 -0.163 0.000 1.704 184 C CB -1.188 26.456 27.740 -0.160 0.000 2.293 184 C HN 0.714 nan 8.230 nan 0.000 0.523 185 N N 3.687 122.253 118.700 -0.222 0.000 2.602 185 N HA 0.139 4.879 4.740 -0.000 0.000 0.238 185 N C 0.099 175.445 175.510 -0.274 0.000 1.084 185 N CA 0.336 53.256 53.050 -0.217 0.000 0.952 185 N CB 0.735 39.172 38.487 -0.083 0.000 1.244 185 N HN 0.766 nan 8.380 nan 0.000 0.512 186 S N 2.404 117.805 115.700 -0.497 0.000 2.571 186 S HA -0.086 4.384 4.470 -0.000 0.000 0.298 186 S C 1.018 175.533 174.600 -0.143 0.000 1.280 186 S CA 0.398 58.366 58.200 -0.387 0.000 1.052 186 S CB 0.359 63.294 63.200 -0.442 0.000 0.799 186 S HN 0.724 nan 8.310 nan 0.000 0.501 187 R N 2.358 122.819 120.500 -0.064 0.000 2.590 187 R HA 0.226 4.566 4.340 -0.000 0.000 0.410 187 R C -0.140 176.167 176.300 0.012 0.000 1.010 187 R CA -0.057 56.029 56.100 -0.022 0.000 1.155 187 R CB -0.243 30.046 30.300 -0.018 0.000 1.455 187 R HN 0.847 nan 8.270 nan 0.000 0.567 188 N N 1.024 119.746 118.700 0.037 0.000 2.754 188 N HA -0.164 4.576 4.740 -0.000 0.000 0.248 188 N C -0.380 175.163 175.510 0.054 0.000 1.093 188 N CA 1.715 54.800 53.050 0.059 0.000 0.699 188 N CB -1.534 36.978 38.487 0.042 0.000 1.016 188 N HN 0.591 nan 8.380 nan 0.000 0.552 189 T N -2.844 111.746 114.554 0.061 0.000 2.788 189 T HA 0.345 4.695 4.350 -0.000 0.000 0.280 189 T C 0.201 174.939 174.700 0.064 0.000 0.984 189 T CA -0.655 61.478 62.100 0.055 0.000 0.972 189 T CB 1.548 70.448 68.868 0.053 0.000 1.039 189 T HN -0.022 nan 8.240 nan 0.000 0.530 190 D N 0.566 120.999 120.400 0.055 0.000 2.341 190 D HA 0.206 4.846 4.640 -0.000 0.000 0.245 190 D C 0.717 177.058 176.300 0.067 0.000 1.106 190 D CA -0.125 53.907 54.000 0.053 0.000 0.905 190 D CB 0.406 41.231 40.800 0.042 0.000 1.202 190 D HN 0.655 nan 8.370 nan 0.000 0.426 191 R N 0.778 121.315 120.500 0.062 0.000 3.484 191 R HA -0.290 4.050 4.340 -0.000 0.000 0.260 191 R C 1.103 177.461 176.300 0.096 0.000 1.053 191 R CA 0.769 56.913 56.100 0.073 0.000 0.703 191 R CB -1.370 28.984 30.300 0.090 0.000 1.089 191 R HN 0.627 nan 8.270 nan 0.000 0.459 192 E N 1.823 122.091 120.200 0.113 0.000 2.033 192 E HA -0.280 4.070 4.350 -0.000 0.000 0.199 192 E C 1.726 178.435 176.600 0.182 0.000 1.011 192 E CA 2.054 58.549 56.400 0.158 0.000 0.815 192 E CB 0.000 29.838 29.700 0.229 0.000 0.755 192 E HN 0.538 nan 8.360 nan 0.000 0.451 193 D N 0.285 120.798 120.400 0.188 0.000 2.133 193 D HA -0.256 4.384 4.640 -0.000 0.000 0.195 193 D C 1.577 177.911 176.300 0.056 0.000 0.997 193 D CA 1.641 55.713 54.000 0.120 0.000 0.840 193 D CB -0.594 40.130 40.800 -0.126 0.000 0.947 193 D HN 0.462 nan 8.370 nan 0.000 0.452 194 E N 0.384 120.616 120.200 0.053 0.000 2.077 194 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 194 E C 2.577 179.158 176.600 -0.032 0.000 0.989 194 E CA 0.480 56.914 56.400 0.056 0.000 0.800 194 E CB -0.111 29.690 29.700 0.169 0.000 0.746 194 E HN 0.312 nan 8.360 nan 0.000 0.452 195 L N 0.859 122.097 121.223 0.025 0.000 1.989 195 L HA -0.225 4.115 4.340 -0.000 0.000 0.211 195 L C 2.437 179.261 176.870 -0.076 0.000 1.071 195 L CA 0.798 55.624 54.840 -0.023 0.000 0.749 195 L CB -0.381 41.711 42.059 0.055 0.000 0.890 195 L HN 0.195 nan 8.230 nan 0.000 0.431 196 I N -0.087 120.480 120.570 -0.006 0.000 2.163 196 I HA -0.304 3.866 4.170 -0.000 0.000 0.243 196 I C 2.556 178.650 176.117 -0.039 0.000 1.085 196 I CA 1.801 63.100 61.300 -0.001 0.000 1.347 196 I CB -0.935 37.099 38.000 0.056 0.000 1.044 196 I HN 0.246 nan 8.210 nan 0.000 0.408 197 I N 0.951 121.493 120.570 -0.048 0.000 2.226 197 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 197 I C 2.732 178.755 176.117 -0.157 0.000 1.100 197 I CA 1.333 62.591 61.300 -0.069 0.000 1.374 197 I CB -0.392 37.577 38.000 -0.052 0.000 1.057 197 I HN 0.141 nan 8.210 nan 0.000 0.413 198 A N 0.645 123.277 122.820 -0.313 0.000 1.902 198 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 198 A C 2.238 179.654 177.584 -0.282 0.000 1.181 198 A CA 1.526 53.254 52.037 -0.514 0.000 0.623 198 A CB -0.751 17.530 19.000 -1.198 0.000 0.818 198 A HN 0.384 nan 8.150 nan 0.000 0.443 199 L N -0.258 120.852 121.223 -0.188 0.000 2.056 199 L HA 0.001 4.341 4.340 -0.000 0.000 0.207 199 L C 2.650 179.480 176.870 -0.067 0.000 1.078 199 L CA 2.109 56.891 54.840 -0.098 0.000 0.749 199 L CB -0.927 41.099 42.059 -0.055 0.000 0.901 199 L HN 0.346 nan 8.230 nan 0.000 0.433 200 A N -0.029 122.757 122.820 -0.057 0.000 1.859 200 A HA -0.320 4.000 4.320 -0.000 0.000 0.217 200 A C 2.122 179.687 177.584 -0.032 0.000 1.198 200 A CA 2.428 54.448 52.037 -0.027 0.000 0.629 200 A CB -1.229 17.765 19.000 -0.009 0.000 0.830 200 A HN 0.712 nan 8.150 nan 0.000 0.446 201 N N -0.639 118.031 118.700 -0.050 0.000 2.094 201 N HA -0.181 4.559 4.740 -0.000 0.000 0.191 201 N C 1.794 177.285 175.510 -0.032 0.000 1.023 201 N CA 1.310 54.337 53.050 -0.038 0.000 0.857 201 N CB -0.125 38.332 38.487 -0.051 0.000 1.013 201 N HN 0.302 nan 8.380 nan 0.000 0.426 202 K N 1.239 121.613 120.400 -0.045 0.000 2.026 202 K HA -0.066 4.254 4.320 -0.000 0.000 0.208 202 K C 2.039 178.625 176.600 -0.024 0.000 1.048 202 K CA 0.868 57.137 56.287 -0.030 0.000 0.929 202 K CB -0.435 32.044 32.500 -0.035 0.000 0.713 202 K HN 0.278 nan 8.250 nan 0.000 0.439 203 L N -0.663 120.543 121.223 -0.028 0.000 2.201 203 L HA -0.065 4.275 4.340 -0.000 0.000 0.212 203 L C 1.357 178.215 176.870 -0.020 0.000 1.105 203 L CA 1.022 55.846 54.840 -0.026 0.000 0.775 203 L CB -0.309 41.734 42.059 -0.027 0.000 0.913 203 L HN 0.467 nan 8.230 nan 0.000 0.440 204 G N -0.665 108.125 108.800 -0.016 0.000 2.148 204 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.203 204 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.203 204 G C 0.287 175.184 174.900 -0.005 0.000 0.993 204 G CA 0.287 45.381 45.100 -0.010 0.000 0.661 204 G HN 0.290 nan 8.290 nan 0.000 0.518 205 T N -0.787 113.766 114.554 -0.002 0.000 2.769 205 T HA 0.755 5.105 4.350 -0.000 0.000 0.258 205 T C 0.002 174.715 174.700 0.022 0.000 1.008 205 T CA 0.857 62.963 62.100 0.010 0.000 1.021 205 T CB 1.137 70.010 68.868 0.010 0.000 1.788 205 T HN 0.965 nan 8.240 nan 0.000 0.577 206 Q N 0.146 119.972 119.800 0.043 0.000 2.501 206 Q HA 0.516 4.856 4.340 -0.000 0.000 0.288 206 Q C -1.106 174.939 176.000 0.075 0.000 1.051 206 Q CA -1.000 54.835 55.803 0.054 0.000 0.788 206 Q CB 1.765 30.544 28.738 0.068 0.000 1.469 206 Q HN 0.599 nan 8.270 nan 0.000 0.416 207 M N 3.830 123.473 119.600 0.073 0.000 2.261 207 M HA 0.149 4.629 4.480 -0.000 0.000 0.349 207 M C -0.050 176.322 176.300 0.120 0.000 1.305 207 M CA -0.355 55.000 55.300 0.092 0.000 1.240 207 M CB 0.330 32.978 32.600 0.080 0.000 1.394 207 M HN 0.901 nan 8.290 nan 0.000 0.438 208 I N 2.693 123.355 120.570 0.153 0.000 2.113 208 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 208 I C 0.906 177.153 176.117 0.216 0.000 1.064 208 I CA 1.811 63.214 61.300 0.172 0.000 1.320 208 I CB -0.768 37.341 38.000 0.183 0.000 1.028 208 I HN 0.718 nan 8.210 nan 0.000 0.406 209 H N -2.445 116.671 119.070 0.078 0.000 2.981 209 H HA 0.343 4.899 4.556 -0.000 0.000 0.327 209 H C -1.394 174.014 175.328 0.133 0.000 1.342 209 H CA -0.907 55.192 56.048 0.086 0.000 1.123 209 H CB 1.522 31.307 29.762 0.038 0.000 1.851 209 H HN -0.143 nan 8.280 nan 0.000 0.531 210 F N 3.571 123.072 119.950 -0.749 0.000 2.434 210 F HA 0.489 5.016 4.527 -0.000 0.000 0.355 210 F C -1.365 174.185 175.800 -0.418 0.000 1.115 210 F CA -0.616 57.132 58.000 -0.420 0.000 1.010 210 F CB 0.754 39.567 39.000 -0.312 0.000 1.234 210 F HN 0.295 nan 8.300 nan 0.000 0.439 211 V N 8.388 128.099 119.914 -0.339 0.000 2.353 211 V HA 0.276 4.396 4.120 -0.000 0.000 0.264 211 V C -2.006 173.920 176.094 -0.279 0.000 1.049 211 V CA -1.764 60.423 62.300 -0.187 0.000 0.896 211 V CB 0.492 32.264 31.823 -0.085 0.000 1.025 211 V HN 0.607 nan 8.190 nan 0.000 0.475 212 P HA 0.095 nan 4.420 nan 0.000 0.268 212 P C -0.292 176.978 177.300 -0.049 0.000 1.208 212 P CA -0.310 62.796 63.100 0.010 0.000 0.777 212 P CB 0.480 32.222 31.700 0.071 0.000 0.875 213 R N 2.556 123.045 120.500 -0.018 0.000 2.216 213 R HA 0.264 4.604 4.340 -0.000 0.000 0.332 213 R C -0.801 175.504 176.300 0.008 0.000 1.056 213 R CA 0.003 56.095 56.100 -0.014 0.000 0.901 213 R CB 0.101 30.396 30.300 -0.008 0.000 1.039 213 R HN 0.369 nan 8.270 nan 0.000 0.456 214 D N 3.231 123.638 120.400 0.013 0.000 2.788 214 D HA 0.144 4.784 4.640 -0.000 0.000 0.247 214 D C -0.260 176.058 176.300 0.029 0.000 1.236 214 D CA -0.589 53.425 54.000 0.024 0.000 0.898 214 D CB 1.595 42.410 40.800 0.025 0.000 1.401 214 D HN 0.536 nan 8.370 nan 0.000 0.549 215 N N 1.620 120.335 118.700 0.024 0.000 2.585 215 N HA -0.080 4.660 4.740 -0.000 0.000 0.188 215 N C 1.757 177.278 175.510 0.019 0.000 1.102 215 N CA 0.360 53.420 53.050 0.016 0.000 0.920 215 N CB 0.295 38.790 38.487 0.013 0.000 0.963 215 N HN 0.259 nan 8.380 nan 0.000 0.447 216 V N -0.413 119.529 119.914 0.046 0.000 2.515 216 V HA -0.163 3.957 4.120 -0.000 0.000 0.250 216 V C 2.175 178.286 176.094 0.029 0.000 1.058 216 V CA 1.000 63.347 62.300 0.077 0.000 1.064 216 V CB -0.432 31.470 31.823 0.131 0.000 0.675 216 V HN 0.109 nan 8.190 nan 0.000 0.461 217 V N -0.235 119.704 119.914 0.043 0.000 2.332 217 V HA -0.358 3.762 4.120 -0.000 0.000 0.248 217 V C 2.454 178.514 176.094 -0.057 0.000 1.055 217 V CA 2.223 64.539 62.300 0.026 0.000 1.038 217 V CB -0.762 31.106 31.823 0.075 0.000 0.651 217 V HN 0.569 nan 8.190 nan 0.000 0.450 218 Q N -0.515 119.254 119.800 -0.052 0.000 2.079 218 Q HA -0.163 4.177 4.340 -0.000 0.000 0.200 218 Q C 2.511 178.429 176.000 -0.137 0.000 0.974 218 Q CA 1.513 57.270 55.803 -0.077 0.000 0.840 218 Q CB -0.224 28.486 28.738 -0.046 0.000 0.898 218 Q HN 0.568 nan 8.270 nan 0.000 0.430 219 R N 0.135 120.537 120.500 -0.163 0.000 2.081 219 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 219 R C 2.238 178.194 176.300 -0.574 0.000 1.131 219 R CA 1.244 57.181 56.100 -0.272 0.000 0.960 219 R CB -0.353 29.840 30.300 -0.178 0.000 0.856 219 R HN 0.208 nan 8.270 nan 0.000 0.436 220 A N 0.978 123.390 122.820 -0.679 0.000 1.929 220 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 220 A C 2.029 179.394 177.584 -0.365 0.000 1.176 220 A CA 1.242 52.817 52.037 -0.771 0.000 0.628 220 A CB -0.330 18.424 19.000 -0.410 0.000 0.816 220 A HN 0.409 nan 8.150 nan 0.000 0.444 221 E N -0.018 120.037 120.200 -0.241 0.000 2.077 221 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 221 E C 1.708 178.226 176.600 -0.137 0.000 0.989 221 E CA 1.236 57.545 56.400 -0.151 0.000 0.800 221 E CB -0.148 29.485 29.700 -0.111 0.000 0.746 221 E HN 0.479 nan 8.360 nan 0.000 0.452 222 I N 1.004 121.480 120.570 -0.156 0.000 2.335 222 I HA -0.233 3.937 4.170 -0.000 0.000 0.251 222 I C 2.129 178.178 176.117 -0.113 0.000 1.129 222 I CA 1.399 62.628 61.300 -0.118 0.000 1.402 222 I CB -0.779 37.151 38.000 -0.115 0.000 1.069 222 I HN 0.149 nan 8.210 nan 0.000 0.424 223 R N 0.389 120.792 120.500 -0.161 0.000 2.317 223 R HA 0.155 4.495 4.340 -0.000 0.000 0.208 223 R C 0.056 176.304 176.300 -0.086 0.000 0.914 223 R CA -0.082 55.947 56.100 -0.119 0.000 1.060 223 R CB 0.199 30.419 30.300 -0.133 0.000 1.015 223 R HN 0.238 nan 8.270 nan 0.000 0.498 224 R N 0.267 120.723 120.500 -0.073 0.000 3.407 224 R HA -0.143 4.197 4.340 -0.000 0.000 0.277 224 R C -0.694 175.633 176.300 0.044 0.000 1.119 224 R CA 0.991 57.084 56.100 -0.013 0.000 0.750 224 R CB -2.171 28.145 30.300 0.026 0.000 1.258 224 R HN 0.282 nan 8.270 nan 0.000 0.432 225 M N -3.271 116.309 119.600 -0.033 0.000 2.682 225 M HA 0.457 4.937 4.480 -0.000 0.000 0.272 225 M C 0.140 176.379 176.300 -0.102 0.000 1.232 225 M CA -1.039 54.249 55.300 -0.020 0.000 0.849 225 M CB 1.827 34.405 32.600 -0.037 0.000 1.695 225 M HN 0.059 nan 8.290 nan 0.000 0.481 226 T N -0.936 113.532 114.554 -0.143 0.000 2.828 226 T HA 0.367 4.717 4.350 -0.000 0.000 0.290 226 T C 1.107 175.752 174.700 -0.091 0.000 1.019 226 T CA -0.696 61.300 62.100 -0.172 0.000 1.031 226 T CB 1.013 69.741 68.868 -0.232 0.000 1.001 226 T HN 0.508 nan 8.240 nan 0.000 0.531 227 V N 1.342 121.229 119.914 -0.045 0.000 2.343 227 V HA -0.151 3.969 4.120 -0.000 0.000 0.247 227 V C 2.690 178.835 176.094 0.086 0.000 1.051 227 V CA 1.362 63.727 62.300 0.108 0.000 1.036 227 V CB -0.942 31.017 31.823 0.228 0.000 0.654 227 V HN 0.786 nan 8.190 nan 0.000 0.451 228 I N 0.117 120.700 120.570 0.022 0.000 2.248 228 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 228 I C 2.506 178.602 176.117 -0.035 0.000 1.107 228 I CA 2.048 63.359 61.300 0.018 0.000 1.373 228 I CB -0.933 37.083 38.000 0.027 0.000 1.055 228 I HN 0.539 nan 8.210 nan 0.000 0.418 229 E N -0.511 119.587 120.200 -0.170 0.000 2.190 229 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 229 E C 2.265 178.835 176.600 -0.050 0.000 0.978 229 E CA 0.240 56.505 56.400 -0.225 0.000 0.839 229 E CB 0.003 29.340 29.700 -0.605 0.000 0.787 229 E HN 0.411 nan 8.360 nan 0.000 0.473 230 Y N 1.379 121.602 120.300 -0.130 0.000 2.133 230 Y HA -0.098 4.452 4.550 -0.000 0.000 0.287 230 Y C 0.363 176.234 175.900 -0.048 0.000 1.134 230 Y CA 1.768 59.818 58.100 -0.083 0.000 1.133 230 Y CB 0.357 38.776 38.460 -0.068 0.000 0.987 230 Y HN -0.083 nan 8.280 nan 0.000 0.502 231 D N -1.003 119.343 120.400 -0.090 0.000 2.472 231 D HA 0.251 4.891 4.640 -0.000 0.000 0.248 231 D C -2.359 173.916 176.300 -0.041 0.000 1.271 231 D CA -2.041 51.851 54.000 -0.179 0.000 0.888 231 D CB 1.081 41.728 40.800 -0.254 0.000 1.337 231 D HN -0.097 nan 8.370 nan 0.000 0.526 232 P HA -0.174 nan 4.420 nan 0.000 0.217 232 P C 1.107 178.411 177.300 0.007 0.000 1.148 232 P CA 1.000 64.104 63.100 0.007 0.000 0.834 232 P CB 0.344 32.052 31.700 0.013 0.000 0.783 233 K N -1.176 119.215 120.400 -0.014 0.000 2.418 233 K HA 0.160 4.480 4.320 -0.000 0.000 0.195 233 K C 0.938 177.536 176.600 -0.003 0.000 1.035 233 K CA 0.049 56.330 56.287 -0.010 0.000 1.003 233 K CB -0.521 31.966 32.500 -0.022 0.000 0.793 233 K HN 0.053 nan 8.250 nan 0.000 0.494 234 A N 1.967 124.789 122.820 0.003 0.000 2.565 234 A HA -0.083 4.237 4.320 -0.000 0.000 0.237 234 A C 1.427 179.025 177.584 0.023 0.000 1.053 234 A CA 0.259 52.309 52.037 0.021 0.000 0.755 234 A CB 0.171 19.204 19.000 0.054 0.000 0.980 234 A HN 0.234 nan 8.150 nan 0.000 0.506 235 K N 0.922 121.332 120.400 0.015 0.000 2.152 235 K HA -0.224 4.096 4.320 -0.000 0.000 0.206 235 K C 1.864 178.457 176.600 -0.012 0.000 1.048 235 K CA 2.009 58.299 56.287 0.005 0.000 0.933 235 K CB -0.021 32.482 32.500 0.005 0.000 0.721 235 K HN 0.804 nan 8.250 nan 0.000 0.447 236 Q N 0.166 119.961 119.800 -0.009 0.000 2.230 236 Q HA -0.007 4.333 4.340 -0.000 0.000 0.202 236 Q C 1.618 177.569 176.000 -0.081 0.000 0.963 236 Q CA 1.428 57.184 55.803 -0.078 0.000 0.866 236 Q CB -0.117 28.611 28.738 -0.016 0.000 0.931 236 Q HN 0.387 nan 8.270 nan 0.000 0.452 237 A N 0.424 123.280 122.820 0.059 0.000 1.972 237 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 237 A C 1.644 179.272 177.584 0.073 0.000 1.169 237 A CA 1.734 53.852 52.037 0.136 0.000 0.635 237 A CB -0.486 18.573 19.000 0.099 0.000 0.810 237 A HN 0.446 nan 8.150 nan 0.000 0.446 238 D N -0.507 119.900 120.400 0.011 0.000 2.234 238 D HA -0.078 4.562 4.640 -0.000 0.000 0.205 238 D C 1.679 177.953 176.300 -0.043 0.000 0.962 238 D CA 0.663 54.661 54.000 -0.003 0.000 0.855 238 D CB -0.133 40.666 40.800 0.000 0.000 0.951 238 D HN 0.386 nan 8.370 nan 0.000 0.500 239 E N 0.541 120.675 120.200 -0.109 0.000 2.051 239 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 239 E C 2.081 178.541 176.600 -0.234 0.000 0.991 239 E CA 0.850 57.164 56.400 -0.144 0.000 0.799 239 E CB -0.453 29.079 29.700 -0.280 0.000 0.748 239 E HN 0.459 nan 8.360 nan 0.000 0.449 240 Y N 0.911 121.189 120.300 -0.037 0.000 2.293 240 Y HA -0.051 4.499 4.550 -0.000 0.000 0.291 240 Y C 2.460 178.282 175.900 -0.130 0.000 1.137 240 Y CA 0.775 58.820 58.100 -0.092 0.000 1.202 240 Y CB -0.337 38.082 38.460 -0.069 0.000 0.990 240 Y HN -0.016 nan 8.280 nan 0.000 0.537 241 R N -0.218 120.302 120.500 0.033 0.000 2.081 241 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 241 R C 2.482 178.732 176.300 -0.083 0.000 1.131 241 R CA 1.160 57.252 56.100 -0.014 0.000 0.960 241 R CB -0.645 29.655 30.300 0.000 0.000 0.856 241 R HN 0.339 nan 8.270 nan 0.000 0.436 242 A N 1.412 124.146 122.820 -0.144 0.000 1.873 242 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 242 A C 2.124 179.500 177.584 -0.346 0.000 1.186 242 A CA 1.007 52.912 52.037 -0.220 0.000 0.616 242 A CB -0.502 18.353 19.000 -0.241 0.000 0.823 242 A HN 0.231 nan 8.150 nan 0.000 0.442 243 L N -0.031 120.897 121.223 -0.491 0.000 2.012 243 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 243 L C 2.689 179.434 176.870 -0.208 0.000 1.073 243 L CA 2.332 56.936 54.840 -0.394 0.000 0.748 243 L CB -0.826 41.097 42.059 -0.227 0.000 0.891 243 L HN 0.365 nan 8.230 nan 0.000 0.431 244 A N -0.244 122.480 122.820 -0.159 0.000 1.892 244 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 244 A C 2.394 179.910 177.584 -0.114 0.000 1.188 244 A CA 2.158 54.108 52.037 -0.146 0.000 0.631 244 A CB -0.614 18.314 19.000 -0.119 0.000 0.822 244 A HN 0.564 nan 8.150 nan 0.000 0.447 245 R N -0.524 119.924 120.500 -0.086 0.000 2.075 245 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 245 R C 2.098 178.385 176.300 -0.021 0.000 1.126 245 R CA 1.259 57.336 56.100 -0.039 0.000 0.963 245 R CB -0.357 29.925 30.300 -0.029 0.000 0.858 245 R HN 0.396 nan 8.270 nan 0.000 0.435 246 K N 0.662 121.034 120.400 -0.047 0.000 2.113 246 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 246 K C 2.170 178.779 176.600 0.015 0.000 1.047 246 K CA 1.180 57.463 56.287 -0.007 0.000 0.928 246 K CB -0.369 32.120 32.500 -0.019 0.000 0.716 246 K HN 0.080 nan 8.250 nan 0.000 0.446 247 V N 1.110 120.998 119.914 -0.043 0.000 2.323 247 V HA -0.174 3.946 4.120 -0.000 0.000 0.244 247 V C 2.508 178.667 176.094 0.108 0.000 1.041 247 V CA 1.225 63.509 62.300 -0.027 0.000 1.025 247 V CB -0.362 31.363 31.823 -0.164 0.000 0.656 247 V HN -0.027 nan 8.190 nan 0.000 0.451 248 V N 0.448 120.408 119.914 0.076 0.000 2.392 248 V HA -0.241 3.879 4.120 -0.000 0.000 0.249 248 V C 1.899 178.097 176.094 0.173 0.000 1.059 248 V CA 2.159 64.576 62.300 0.194 0.000 1.051 248 V CB -0.626 31.276 31.823 0.132 0.000 0.658 248 V HN 0.601 nan 8.190 nan 0.000 0.455 249 D N -0.834 119.633 120.400 0.112 0.000 2.350 249 D HA 0.046 4.686 4.640 -0.000 0.000 0.213 249 D C 0.825 177.186 176.300 0.101 0.000 1.031 249 D CA -0.035 54.022 54.000 0.094 0.000 0.861 249 D CB -0.316 40.524 40.800 0.066 0.000 0.926 249 D HN 0.401 nan 8.370 nan 0.000 0.520 250 N N 1.642 120.420 118.700 0.129 0.000 2.357 250 N HA -0.095 4.645 4.740 -0.000 0.000 0.257 250 N C 0.559 176.141 175.510 0.119 0.000 1.250 250 N CA 0.662 53.798 53.050 0.143 0.000 0.862 250 N CB 0.496 39.119 38.487 0.226 0.000 1.066 250 N HN -0.073 nan 8.380 nan 0.000 0.468 251 K N 2.082 122.536 120.400 0.090 0.000 2.477 251 K HA 0.132 4.452 4.320 -0.000 0.000 0.208 251 K C -0.552 176.078 176.600 0.051 0.000 1.117 251 K CA -0.375 55.950 56.287 0.063 0.000 1.039 251 K CB 0.565 33.094 32.500 0.049 0.000 0.937 251 K HN 0.334 nan 8.250 nan 0.000 0.570 252 L N 2.490 123.749 121.223 0.060 0.000 2.282 252 L HA 0.336 4.676 4.340 -0.000 0.000 0.287 252 L C -1.194 175.692 176.870 0.027 0.000 1.075 252 L CA -0.165 54.700 54.840 0.042 0.000 0.839 252 L CB 0.229 42.318 42.059 0.050 0.000 1.219 252 L HN -0.018 nan 8.230 nan 0.000 0.434 253 L N 6.851 128.078 121.223 0.006 0.000 2.372 253 L HA 0.646 4.986 4.340 -0.000 0.000 0.273 253 L C -0.346 176.510 176.870 -0.023 0.000 0.989 253 L CA -0.733 54.094 54.840 -0.022 0.000 0.841 253 L CB 1.627 43.671 42.059 -0.024 0.000 1.225 253 L HN 0.473 nan 8.230 nan 0.000 0.414 254 V N 0.397 120.293 119.914 -0.030 0.000 3.181 254 V HA 0.609 4.729 4.120 -0.000 0.000 0.314 254 V C -0.254 175.820 176.094 -0.033 0.000 1.173 254 V CA -0.917 61.367 62.300 -0.025 0.000 1.052 254 V CB 2.471 34.284 31.823 -0.017 0.000 1.123 254 V HN 0.491 nan 8.190 nan 0.000 0.454 255 I N 2.270 122.823 120.570 -0.028 0.000 2.307 255 I HA 0.416 4.586 4.170 -0.000 0.000 0.289 255 I C -2.214 173.883 176.117 -0.032 0.000 1.021 255 I CA -1.759 59.522 61.300 -0.031 0.000 1.224 255 I CB 1.465 39.448 38.000 -0.028 0.000 1.376 255 I HN 0.554 nan 8.210 nan 0.000 0.470 256 P HA -0.098 nan 4.420 nan 0.000 0.266 256 P C -0.633 176.646 177.300 -0.035 0.000 1.180 256 P CA 0.314 63.390 63.100 -0.039 0.000 0.765 256 P CB 0.360 32.031 31.700 -0.048 0.000 0.806 257 N N 1.981 120.662 118.700 -0.032 0.000 2.918 257 N HA 0.293 5.033 4.740 -0.000 0.000 0.270 257 N C -2.592 172.899 175.510 -0.032 0.000 1.536 257 N CA -1.932 51.101 53.050 -0.029 0.000 0.877 257 N CB -0.135 38.339 38.487 -0.021 0.000 1.190 257 N HN 0.218 nan 8.380 nan 0.000 0.492 258 P HA -0.033 nan 4.420 nan 0.000 0.266 258 P C -0.361 176.916 177.300 -0.038 0.000 1.186 258 P CA 0.301 63.371 63.100 -0.049 0.000 0.767 258 P CB 0.493 32.158 31.700 -0.057 0.000 0.820 259 I N -1.596 118.950 120.570 -0.041 0.000 2.750 259 I HA 0.621 4.791 4.170 -0.000 0.000 0.308 259 I C 0.385 176.489 176.117 -0.021 0.000 1.016 259 I CA -0.972 60.314 61.300 -0.023 0.000 1.098 259 I CB 1.998 39.991 38.000 -0.013 0.000 1.279 259 I HN 0.266 nan 8.210 nan 0.000 0.454 260 T N 0.643 115.195 114.554 -0.002 0.000 2.788 260 T HA 0.162 4.512 4.350 -0.000 0.000 0.287 260 T C 0.760 175.479 174.700 0.031 0.000 1.007 260 T CA -0.428 61.678 62.100 0.010 0.000 1.005 260 T CB 1.052 69.930 68.868 0.018 0.000 1.012 260 T HN 0.805 nan 8.240 nan 0.000 0.530 261 M N 0.659 120.292 119.600 0.056 0.000 2.159 261 M HA -0.042 4.438 4.480 -0.000 0.000 0.263 261 M C 1.547 177.895 176.300 0.080 0.000 1.063 261 M CA 1.653 57.013 55.300 0.100 0.000 1.110 261 M CB -1.029 31.647 32.600 0.126 0.000 1.374 261 M HN 0.682 nan 8.290 nan 0.000 0.411 262 D N -0.199 120.236 120.400 0.057 0.000 2.178 262 D HA -0.142 4.498 4.640 -0.000 0.000 0.202 262 D C 1.824 178.154 176.300 0.050 0.000 0.974 262 D CA 1.278 55.308 54.000 0.049 0.000 0.841 262 D CB -0.201 40.622 40.800 0.037 0.000 0.953 262 D HN 0.581 nan 8.370 nan 0.000 0.478 263 E N 0.351 120.579 120.200 0.046 0.000 2.106 263 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 263 E C 2.114 178.750 176.600 0.061 0.000 0.984 263 E CA 0.256 56.685 56.400 0.048 0.000 0.806 263 E CB -0.006 29.715 29.700 0.035 0.000 0.750 263 E HN 0.098 nan 8.360 nan 0.000 0.458 264 L N 1.548 122.808 121.223 0.062 0.000 2.093 264 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 264 L C 2.013 178.936 176.870 0.089 0.000 1.085 264 L CA 1.676 56.561 54.840 0.075 0.000 0.755 264 L CB -0.119 41.994 42.059 0.089 0.000 0.904 264 L HN -0.041 nan 8.230 nan 0.000 0.435 265 E N -0.199 120.050 120.200 0.083 0.000 2.072 265 E HA -0.271 4.079 4.350 -0.000 0.000 0.191 265 E C 2.023 178.667 176.600 0.074 0.000 0.985 265 E CA 1.365 57.809 56.400 0.073 0.000 0.801 265 E CB -0.129 29.606 29.700 0.058 0.000 0.750 265 E HN 0.675 nan 8.360 nan 0.000 0.452 266 E N 0.936 121.180 120.200 0.073 0.000 2.051 266 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 266 E C 2.375 179.047 176.600 0.120 0.000 0.991 266 E CA 0.702 57.148 56.400 0.076 0.000 0.799 266 E CB -0.136 29.605 29.700 0.068 0.000 0.748 266 E HN 0.158 nan 8.360 nan 0.000 0.449 267 L N 0.723 122.035 121.223 0.149 0.000 2.012 267 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 267 L C 2.414 179.452 176.870 0.280 0.000 1.073 267 L CA 1.233 56.217 54.840 0.241 0.000 0.748 267 L CB -0.175 41.962 42.059 0.131 0.000 0.891 267 L HN 0.243 nan 8.230 nan 0.000 0.431 268 L N -1.088 120.234 121.223 0.166 0.000 2.046 268 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 268 L C 2.697 179.642 176.870 0.125 0.000 1.077 268 L CA 1.066 55.992 54.840 0.143 0.000 0.747 268 L CB -0.512 41.605 42.059 0.097 0.000 0.896 268 L HN 0.341 nan 8.230 nan 0.000 0.432 269 M N -0.632 119.022 119.600 0.091 0.000 2.149 269 M HA -0.231 4.249 4.480 -0.000 0.000 0.261 269 M C 2.173 178.480 176.300 0.013 0.000 1.064 269 M CA 1.652 56.980 55.300 0.046 0.000 1.102 269 M CB -0.971 31.647 32.600 0.030 0.000 1.369 269 M HN 0.328 nan 8.290 nan 0.000 0.408 270 E N -0.341 119.860 120.200 0.002 0.000 2.033 270 E HA -0.127 4.223 4.350 -0.000 0.000 0.189 270 E C 1.263 177.685 176.600 -0.297 0.000 0.979 270 E CA 1.048 57.324 56.400 -0.207 0.000 0.802 270 E CB 0.111 29.585 29.700 -0.378 0.000 0.763 270 E HN 0.441 nan 8.360 nan 0.000 0.449 271 F N -0.983 118.978 119.950 0.018 0.000 2.727 271 F HA 0.315 4.842 4.527 -0.000 0.000 0.302 271 F C 1.746 177.559 175.800 0.021 0.000 1.097 271 F CA 0.359 58.370 58.000 0.018 0.000 1.330 271 F CB 0.759 39.772 39.000 0.022 0.000 1.084 271 F HN 0.067 nan 8.300 nan 0.000 0.578 272 G N 0.660 109.561 108.800 0.169 0.000 2.833 272 G HA2 0.178 4.138 3.960 -0.000 0.000 0.210 272 G HA3 0.178 4.138 3.960 -0.000 0.000 0.210 272 G C 0.682 175.622 174.900 0.066 0.000 1.139 272 G CA -0.084 45.084 45.100 0.114 0.000 0.771 272 G HN 0.314 nan 8.290 nan 0.000 0.535 273 I N -1.960 118.634 120.570 0.040 0.000 2.396 273 I HA 0.768 4.938 4.170 -0.000 0.000 0.292 273 I C -0.282 175.843 176.117 0.013 0.000 0.999 273 I CA -0.913 60.398 61.300 0.020 0.000 1.310 273 I CB 1.235 39.237 38.000 0.004 0.000 1.404 273 I HN 0.036 nan 8.210 nan 0.000 0.496 274 M N 0.000 119.608 119.600 0.013 0.000 2.572 274 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 274 M CA 0.000 55.306 55.300 0.009 0.000 0.988 274 M CB 0.000 32.600 32.600 0.001 0.000 1.302 274 M HN 0.000 nan 8.290 nan 0.000 0.411