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 2brh_1_A DATA FIRST_RESID 6 DATA SEQUENCE VEDWDLVQTL GEGAYGEVQL AVNRVTEEAV AVKIVDXXXX XXXXXNIKKE DATA SEQUENCE ICINKMLNHE NVVKFYGHRR EGNIQYLFLE YCSGGELFDR IEPDIGMPEP DATA SEQUENCE DAQRFFHQLM AGVVYLHGIG ITHRDIKPEN LLLDERDNLK ISDFGLATVF DATA SEQUENCE RYNNRERLLN KMCGTLPYVA PELLKRREFH AEPVDVWSCG IVLTAMLAGE DATA SEQUENCE LPWDQPSDSC QEYSDWKEKK TYLNPWKKID SAPLALLHKI LVENPSARIT DATA SEQUENCE IPDIKKDRWY NKPLKK 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 175.996 176.094 -0.163 0.000 1.182 6 V CA 0.000 62.212 62.300 -0.147 0.000 1.235 6 V CB 0.000 31.769 31.823 -0.089 0.000 1.184 7 E N 0.998 121.140 120.200 -0.097 0.000 2.345 7 E HA 0.468 4.847 4.350 0.048 0.000 0.259 7 E C -0.704 175.823 176.600 -0.120 0.000 1.117 7 E CA 0.421 56.790 56.400 -0.051 0.000 0.913 7 E CB 1.047 30.753 29.700 0.011 0.000 1.057 7 E HN 0.429 nan 8.360 nan 0.000 0.432 8 D N 0.335 120.712 120.400 -0.038 0.000 5.500 8 D HA -0.111 4.558 4.640 0.048 0.000 0.227 8 D C -2.128 174.055 176.300 -0.195 0.000 1.663 8 D CA 0.401 54.373 54.000 -0.046 0.000 1.378 8 D CB -0.346 40.410 40.800 -0.074 0.000 0.536 8 D HN 0.286 nan 8.370 nan 0.000 0.273 9 W N 3.399 124.614 121.300 -0.140 0.000 2.739 9 W HA 0.424 5.119 4.660 0.059 0.000 0.331 9 W C -0.313 176.128 176.519 -0.132 0.000 1.049 9 W CA -0.696 56.554 57.345 -0.157 0.000 1.234 9 W CB 1.325 30.651 29.460 -0.222 0.000 1.404 9 W HN 0.094 nan 8.180 nan 0.000 0.477 10 D N 3.113 123.550 120.400 0.062 0.000 2.225 10 D HA 0.223 4.892 4.640 0.048 0.000 0.248 10 D C -0.268 176.049 176.300 0.029 0.000 1.096 10 D CA -0.366 53.645 54.000 0.019 0.000 0.863 10 D CB 1.553 42.340 40.800 -0.021 0.000 1.156 10 D HN -0.015 nan 8.370 nan 0.000 0.450 11 L N 2.917 124.143 121.223 0.005 0.000 2.315 11 L HA 0.117 4.486 4.340 0.048 0.000 0.283 11 L C 1.201 178.064 176.870 -0.011 0.000 1.089 11 L CA -0.026 54.808 54.840 -0.010 0.000 0.833 11 L CB 0.976 43.023 42.059 -0.019 0.000 1.170 11 L HN 0.268 nan 8.230 nan 0.000 0.442 12 V N 3.218 123.120 119.914 -0.021 0.000 3.484 12 V HA 0.142 4.291 4.120 0.048 0.000 0.252 12 V C 0.467 176.550 176.094 -0.018 0.000 1.282 12 V CA 0.483 62.770 62.300 -0.023 0.000 1.104 12 V CB 0.738 32.539 31.823 -0.036 0.000 0.868 12 V HN 0.980 nan 8.190 nan 0.000 0.457 13 Q N -1.641 118.148 119.800 -0.019 0.000 2.687 13 Q HA 0.291 4.660 4.340 0.048 0.000 0.295 13 Q C -1.421 174.583 176.000 0.008 0.000 0.920 13 Q CA -0.612 55.191 55.803 -0.000 0.000 0.766 13 Q CB 1.527 30.270 28.738 0.008 0.000 1.467 13 Q HN 0.041 nan 8.270 nan 0.000 0.415 14 T N 2.310 116.877 114.554 0.023 0.000 2.749 14 T HA 0.212 4.590 4.350 0.048 0.000 0.295 14 T C 0.827 175.555 174.700 0.046 0.000 0.936 14 T CA -0.445 61.676 62.100 0.035 0.000 1.060 14 T CB 0.465 69.356 68.868 0.038 0.000 0.904 14 T HN 0.398 nan 8.240 nan 0.000 0.500 15 L N 2.758 124.017 121.223 0.061 0.000 2.179 15 L HA 0.323 4.692 4.340 0.048 0.000 0.208 15 L C 1.475 178.387 176.870 0.071 0.000 1.096 15 L CA 1.117 56.007 54.840 0.084 0.000 0.779 15 L CB -1.384 40.749 42.059 0.123 0.000 0.922 15 L HN 0.902 nan 8.230 nan 0.000 0.443 16 G N -1.708 107.130 108.800 0.063 0.000 2.349 16 G HA2 0.232 4.221 3.960 0.048 0.000 0.294 16 G HA3 0.232 4.221 3.960 0.048 0.000 0.294 16 G C -0.491 174.443 174.900 0.057 0.000 1.380 16 G CA -0.373 44.758 45.100 0.052 0.000 0.811 16 G HN -0.175 nan 8.290 nan 0.000 0.519 17 E N -0.347 119.880 120.200 0.045 0.000 2.474 17 E HA 0.384 4.763 4.350 0.048 0.000 0.195 17 E C 1.568 178.211 176.600 0.072 0.000 1.039 17 E CA 1.108 57.536 56.400 0.046 0.000 0.881 17 E CB -0.063 29.647 29.700 0.017 0.000 0.970 17 E HN 1.382 nan 8.360 nan 0.000 0.486 18 G N 0.561 109.428 108.800 0.112 0.000 2.634 18 G HA2 -0.236 3.752 3.960 0.048 0.000 0.852 18 G HA3 -0.236 3.752 3.960 0.048 0.000 0.852 18 G C 0.678 175.608 174.900 0.049 0.000 1.338 18 G CA 0.130 45.368 45.100 0.231 0.000 0.919 18 G HN 0.481 nan 8.290 nan 0.000 0.538 19 A N -1.488 121.148 122.820 -0.307 0.000 2.431 19 A HA 0.610 4.958 4.320 0.048 0.000 0.239 19 A C 1.179 178.455 177.584 -0.514 0.000 1.230 19 A CA 1.434 53.060 52.037 -0.685 0.000 0.928 19 A CB 0.325 18.661 19.000 -1.107 0.000 1.006 19 A HN 0.920 nan 8.150 nan 0.000 0.520 20 Y N -2.367 117.933 120.300 -0.001 0.000 2.965 20 Y HA 0.510 5.092 4.550 0.053 0.000 0.242 20 Y C 1.323 177.228 175.900 0.007 0.000 1.078 20 Y CA -0.603 57.497 58.100 -0.000 0.000 1.288 20 Y CB -0.318 38.140 38.460 -0.002 0.000 1.459 20 Y HN 0.162 nan 8.280 nan 0.000 0.438 21 G N 0.418 109.397 108.800 0.298 0.000 3.183 21 G HA2 0.590 4.579 3.960 0.048 0.000 0.247 21 G HA3 0.590 4.579 3.960 0.048 0.000 0.247 21 G C -1.246 173.746 174.900 0.153 0.000 1.211 21 G CA -0.894 44.304 45.100 0.165 0.000 0.835 21 G HN 0.104 nan 8.290 nan 0.000 0.604 22 E N -1.273 118.999 120.200 0.120 0.000 2.254 22 E HA 0.627 5.006 4.350 0.048 0.000 0.258 22 E C -1.176 175.487 176.600 0.106 0.000 1.033 22 E CA -0.901 55.562 56.400 0.105 0.000 0.893 22 E CB 2.340 32.089 29.700 0.081 0.000 1.204 22 E HN 0.204 nan 8.360 nan 0.000 0.425 23 V N 0.889 120.860 119.914 0.094 0.000 2.448 23 V HA 0.264 4.413 4.120 0.048 0.000 0.295 23 V C -0.595 175.544 176.094 0.074 0.000 1.025 23 V CA -0.819 61.535 62.300 0.090 0.000 0.859 23 V CB 1.187 33.068 31.823 0.095 0.000 0.988 23 V HN 0.576 nan 8.190 nan 0.000 0.431 24 Q N 2.886 122.723 119.800 0.061 0.000 2.316 24 Q HA 0.539 4.908 4.340 0.048 0.000 0.264 24 Q C -0.750 175.246 176.000 -0.006 0.000 0.987 24 Q CA -0.681 55.138 55.803 0.027 0.000 0.852 24 Q CB 2.785 31.532 28.738 0.014 0.000 1.287 24 Q HN 0.668 nan 8.270 nan 0.000 0.448 25 L N 2.293 123.486 121.223 -0.051 0.000 2.477 25 L HA 0.306 4.675 4.340 0.048 0.000 0.272 25 L C -0.712 176.096 176.870 -0.104 0.000 1.157 25 L CA 0.001 54.742 54.840 -0.166 0.000 0.889 25 L CB 0.280 42.187 42.059 -0.253 0.000 1.158 25 L HN 0.705 nan 8.230 nan 0.000 0.473 26 A N 5.646 128.417 122.820 -0.082 0.000 2.318 26 A HA 0.671 5.019 4.320 0.048 0.000 0.317 26 A C -0.847 176.844 177.584 0.178 0.000 1.159 26 A CA -0.492 51.568 52.037 0.038 0.000 0.799 26 A CB 1.587 20.576 19.000 -0.019 0.000 1.194 26 A HN 0.472 nan 8.150 nan 0.000 0.479 27 V N 3.104 123.105 119.914 0.144 0.000 2.581 27 V HA 0.298 4.446 4.120 0.048 0.000 0.303 27 V C 0.387 176.377 176.094 -0.174 0.000 1.041 27 V CA -1.058 61.273 62.300 0.052 0.000 0.907 27 V CB 1.823 33.614 31.823 -0.052 0.000 0.994 27 V HN 0.951 nan 8.190 nan 0.000 0.442 28 N N 3.532 121.853 118.700 -0.631 0.000 2.475 28 N HA 0.065 4.834 4.740 0.048 0.000 0.267 28 N C 1.422 176.614 175.510 -0.529 0.000 1.169 28 N CA -0.199 52.205 53.050 -1.076 0.000 0.947 28 N CB 0.920 38.592 38.487 -1.358 0.000 1.061 28 N HN 0.796 nan 8.380 nan 0.000 0.466 29 R N 3.224 123.459 120.500 -0.441 0.000 2.127 29 R HA -0.096 4.273 4.340 0.048 0.000 0.238 29 R C 0.622 176.783 176.300 -0.232 0.000 1.134 29 R CA 1.533 57.475 56.100 -0.263 0.000 0.975 29 R CB -0.086 30.092 30.300 -0.204 0.000 0.865 29 R HN 0.399 nan 8.270 nan 0.000 0.447 30 V N 0.665 120.411 119.914 -0.280 0.000 2.403 30 V HA -0.104 4.045 4.120 0.048 0.000 0.239 30 V C 2.373 178.347 176.094 -0.199 0.000 1.041 30 V CA 1.903 64.078 62.300 -0.209 0.000 1.051 30 V CB 0.006 31.712 31.823 -0.195 0.000 0.704 30 V HN 0.652 nan 8.190 nan 0.000 0.472 31 T N -3.196 111.204 114.554 -0.257 0.000 3.051 31 T HA 0.069 4.448 4.350 0.048 0.000 0.255 31 T C 0.872 175.465 174.700 -0.178 0.000 1.085 31 T CA 0.736 62.718 62.100 -0.198 0.000 1.109 31 T CB 0.024 68.767 68.868 -0.208 0.000 0.921 31 T HN 0.579 nan 8.240 nan 0.000 0.488 32 E N 0.241 120.303 120.200 -0.229 0.000 3.801 32 E HA -0.167 4.212 4.350 0.048 0.000 0.319 32 E C -0.474 176.053 176.600 -0.122 0.000 0.784 32 E CA 0.627 56.928 56.400 -0.165 0.000 1.183 32 E CB -1.986 27.654 29.700 -0.099 0.000 1.601 32 E HN 0.743 nan 8.360 nan 0.000 0.441 33 E N 0.572 120.679 120.200 -0.154 0.000 2.442 33 E HA 0.252 4.631 4.350 0.048 0.000 0.262 33 E C 0.039 176.691 176.600 0.087 0.000 1.004 33 E CA 0.671 57.052 56.400 -0.032 0.000 0.928 33 E CB 0.573 30.263 29.700 -0.017 0.000 0.937 33 E HN 0.316 nan 8.360 nan 0.000 0.446 34 A N 2.446 125.365 122.820 0.166 0.000 2.337 34 A HA 0.623 4.972 4.320 0.048 0.000 0.329 34 A C -0.595 177.104 177.584 0.191 0.000 1.146 34 A CA -0.669 51.459 52.037 0.151 0.000 0.800 34 A CB 0.991 20.018 19.000 0.045 0.000 1.220 34 A HN 0.410 nan 8.150 nan 0.000 0.472 35 V N -1.294 118.672 119.914 0.087 0.000 3.049 35 V HA 0.932 5.080 4.120 0.048 0.000 0.309 35 V C -0.026 176.076 176.094 0.013 0.000 1.148 35 V CA -0.525 61.806 62.300 0.052 0.000 0.990 35 V CB 1.211 32.903 31.823 -0.219 0.000 1.039 35 V HN 1.775 nan 8.190 nan 0.000 0.430 36 A N 2.460 125.365 122.820 0.141 0.000 2.310 36 A HA 0.853 5.202 4.320 0.048 0.000 0.299 36 A C -0.345 177.312 177.584 0.122 0.000 1.147 36 A CA -0.579 51.533 52.037 0.126 0.000 0.818 36 A CB 1.163 20.290 19.000 0.213 0.000 1.096 36 A HN 1.662 nan 8.150 nan 0.000 0.495 37 V N 2.546 122.518 119.914 0.097 0.000 2.407 37 V HA 0.424 4.573 4.120 0.048 0.000 0.291 37 V C 0.011 176.179 176.094 0.124 0.000 1.018 37 V CA -0.747 61.638 62.300 0.141 0.000 0.842 37 V CB 1.217 33.089 31.823 0.082 0.000 0.996 37 V HN 0.903 nan 8.190 nan 0.000 0.426 38 K N 5.671 126.141 120.400 0.116 0.000 2.265 38 K HA 0.650 4.999 4.320 0.048 0.000 0.267 38 K C -1.105 175.553 176.600 0.098 0.000 0.994 38 K CA -0.583 55.752 56.287 0.081 0.000 0.860 38 K CB 1.095 33.613 32.500 0.031 0.000 1.099 38 K HN 0.728 nan 8.250 nan 0.000 0.448 39 I N 4.551 125.193 120.570 0.120 0.000 2.321 39 I HA 0.239 4.438 4.170 0.048 0.000 0.291 39 I C -0.645 175.503 176.117 0.052 0.000 0.998 39 I CA -1.166 60.220 61.300 0.144 0.000 1.227 39 I CB 1.681 39.813 38.000 0.220 0.000 1.368 39 I HN 0.167 nan 8.210 nan 0.000 0.466 40 V N 4.761 124.668 119.914 -0.012 0.000 2.378 40 V HA 0.377 4.526 4.120 0.048 0.000 0.288 40 V C -0.147 175.927 176.094 -0.033 0.000 1.016 40 V CA -0.642 61.650 62.300 -0.014 0.000 0.840 40 V CB 1.524 33.318 31.823 -0.048 0.000 0.994 40 V HN 0.680 nan 8.190 nan 0.000 0.431 52 I N 1.014 121.549 120.570 -0.057 0.000 2.584 52 I HA 0.263 4.462 4.170 0.048 0.000 0.255 52 I C 2.108 178.161 176.117 -0.106 0.000 1.145 52 I CA 1.358 62.609 61.300 -0.081 0.000 1.462 52 I CB 0.354 38.311 38.000 -0.073 0.000 1.102 52 I HN 0.306 nan 8.210 nan 0.000 0.433 53 K N 0.900 121.243 120.400 -0.094 0.000 2.097 53 K HA -0.170 4.179 4.320 0.048 0.000 0.205 53 K C 2.110 178.631 176.600 -0.131 0.000 1.050 53 K CA 1.391 57.609 56.287 -0.114 0.000 0.938 53 K CB -0.261 32.190 32.500 -0.082 0.000 0.718 53 K HN 0.213 nan 8.250 nan 0.000 0.442 54 K N 0.550 120.888 120.400 -0.104 0.000 2.062 54 K HA -0.163 4.186 4.320 0.048 0.000 0.205 54 K C 1.961 178.488 176.600 -0.121 0.000 1.051 54 K CA 1.562 57.789 56.287 -0.100 0.000 0.941 54 K CB -0.097 32.362 32.500 -0.068 0.000 0.719 54 K HN 0.209 nan 8.250 nan 0.000 0.440 55 E N 0.747 120.880 120.200 -0.111 0.000 2.086 55 E HA -0.231 4.148 4.350 0.048 0.000 0.200 55 E C 1.947 178.400 176.600 -0.244 0.000 1.012 55 E CA 1.784 58.114 56.400 -0.117 0.000 0.812 55 E CB -0.107 29.538 29.700 -0.093 0.000 0.743 55 E HN 0.404 nan 8.360 nan 0.000 0.453 56 I N 0.274 120.666 120.570 -0.297 0.000 2.202 56 I HA -0.284 3.915 4.170 0.048 0.000 0.242 56 I C 2.819 178.622 176.117 -0.524 0.000 1.091 56 I CA 0.718 61.717 61.300 -0.501 0.000 1.368 56 I CB -0.398 37.313 38.000 -0.482 0.000 1.058 56 I HN 0.415 nan 8.210 nan 0.000 0.410 57 C N 1.500 120.606 119.300 -0.323 0.000 2.393 57 C HA -0.212 4.276 4.460 0.048 0.000 0.276 57 C C 2.771 177.618 174.990 -0.239 0.000 1.215 57 C CA 1.126 60.003 59.018 -0.235 0.000 1.743 57 C CB -0.897 26.750 27.740 -0.156 0.000 2.044 57 C HN 0.395 nan 8.230 nan 0.000 0.464 58 I N 0.943 121.375 120.570 -0.230 0.000 2.179 58 I HA -0.202 3.997 4.170 0.048 0.000 0.242 58 I C 2.477 178.371 176.117 -0.371 0.000 1.088 58 I CA 1.761 62.924 61.300 -0.229 0.000 1.357 58 I CB -0.760 37.151 38.000 -0.148 0.000 1.051 58 I HN 0.485 nan 8.210 nan 0.000 0.409 59 N N 1.163 119.553 118.700 -0.517 0.000 2.061 59 N HA -0.231 4.538 4.740 0.048 0.000 0.193 59 N C 1.778 176.966 175.510 -0.535 0.000 1.030 59 N CA 1.546 54.196 53.050 -0.666 0.000 0.856 59 N CB -0.197 37.664 38.487 -1.044 0.000 1.023 59 N HN 0.396 nan 8.380 nan 0.000 0.424 60 K N 0.544 120.615 120.400 -0.547 0.000 2.160 60 K HA -0.080 4.268 4.320 0.048 0.000 0.206 60 K C 2.056 178.606 176.600 -0.083 0.000 1.047 60 K CA 1.159 57.334 56.287 -0.187 0.000 0.930 60 K CB -0.126 32.303 32.500 -0.120 0.000 0.720 60 K HN 0.233 nan 8.250 nan 0.000 0.450 61 M N 0.603 120.129 119.600 -0.124 0.000 2.374 61 M HA -0.067 4.441 4.480 0.048 0.000 0.264 61 M C 0.180 176.482 176.300 0.003 0.000 1.067 61 M CA 0.932 56.199 55.300 -0.054 0.000 1.103 61 M CB -0.042 32.517 32.600 -0.069 0.000 1.402 61 M HN 0.009 nan 8.290 nan 0.000 0.444 62 L N 0.426 121.626 121.223 -0.038 0.000 2.295 62 L HA 0.391 4.760 4.340 0.048 0.000 0.285 62 L C -0.328 176.563 176.870 0.036 0.000 1.035 62 L CA -0.620 54.250 54.840 0.050 0.000 0.806 62 L CB 0.957 42.931 42.059 -0.141 0.000 1.214 62 L HN 0.014 nan 8.230 nan 0.000 0.426 63 N N 2.184 120.898 118.700 0.024 0.000 2.664 63 N HA 0.333 5.101 4.740 0.048 0.000 0.268 63 N C -1.447 173.854 175.510 -0.349 0.000 1.222 63 N CA -0.416 52.573 53.050 -0.103 0.000 0.805 63 N CB 0.718 39.208 38.487 0.004 0.000 1.399 63 N HN 0.652 nan 8.380 nan 0.000 0.547 64 H N 1.815 120.612 119.070 -0.456 0.000 3.094 64 H HA 0.141 4.725 4.556 0.047 0.000 0.346 64 H C 0.211 175.402 175.328 -0.228 0.000 1.238 64 H CA -0.371 55.377 56.048 -0.500 0.000 1.209 64 H CB 1.711 30.882 29.762 -0.984 0.000 1.911 64 H HN 0.584 nan 8.280 nan 0.000 0.540 65 E N 2.451 122.268 120.200 -0.638 0.000 2.209 65 E HA -0.171 4.208 4.350 0.048 0.000 0.196 65 E C -0.228 176.342 176.600 -0.050 0.000 0.993 65 E CA 1.394 57.617 56.400 -0.294 0.000 0.819 65 E CB -0.109 29.395 29.700 -0.327 0.000 0.745 65 E HN 0.489 nan 8.360 nan 0.000 0.477 66 N N 0.328 119.134 118.700 0.176 0.000 2.380 66 N HA 0.210 4.979 4.740 0.048 0.000 0.255 66 N C -1.335 174.293 175.510 0.197 0.000 1.158 66 N CA -0.142 53.030 53.050 0.203 0.000 0.878 66 N CB 1.561 40.182 38.487 0.224 0.000 1.138 66 N HN -0.112 nan 8.380 nan 0.000 0.509 67 V N 0.857 120.874 119.914 0.172 0.000 2.569 67 V HA 0.221 4.370 4.120 0.048 0.000 0.301 67 V C 0.179 176.347 176.094 0.125 0.000 1.044 67 V CA -1.050 61.359 62.300 0.183 0.000 0.874 67 V CB 2.090 34.022 31.823 0.182 0.000 1.002 67 V HN -0.112 nan 8.190 nan 0.000 0.424 68 V N 5.464 125.475 119.914 0.162 0.000 2.555 68 V HA -0.056 4.093 4.120 0.048 0.000 0.299 68 V C 1.046 177.170 176.094 0.049 0.000 1.012 68 V CA 0.435 62.801 62.300 0.110 0.000 1.180 68 V CB -0.241 31.675 31.823 0.155 0.000 0.887 68 V HN 0.738 nan 8.190 nan 0.000 0.476 69 K N 4.297 124.655 120.400 -0.070 0.000 2.448 69 K HA 0.139 4.487 4.320 0.048 0.000 0.278 69 K C -0.433 175.987 176.600 -0.301 0.000 1.009 69 K CA -0.023 56.131 56.287 -0.222 0.000 0.995 69 K CB 0.504 32.760 32.500 -0.407 0.000 0.917 69 K HN 0.557 nan 8.250 nan 0.000 0.481 70 F N 3.469 123.210 119.950 -0.348 0.000 2.427 70 F HA 0.180 4.760 4.527 0.088 0.000 0.346 70 F C -0.087 175.578 175.800 -0.225 0.000 1.120 70 F CA -0.428 57.428 58.000 -0.240 0.000 1.033 70 F CB 0.552 39.483 39.000 -0.115 0.000 1.126 70 F HN 0.481 nan 8.300 nan 0.000 0.462 71 Y N 3.715 123.761 120.300 -0.424 0.000 2.500 71 Y HA 0.559 5.129 4.550 0.034 0.000 0.284 71 Y C 1.334 176.968 175.900 -0.442 0.000 1.118 71 Y CA 0.120 58.044 58.100 -0.293 0.000 1.241 71 Y CB -0.056 38.312 38.460 -0.153 0.000 1.171 71 Y HN 0.683 nan 8.280 nan 0.000 0.540 72 G N -1.158 107.238 108.800 -0.674 0.000 2.321 72 G HA2 0.454 4.443 3.960 0.048 0.000 0.296 72 G HA3 0.454 4.443 3.960 0.048 0.000 0.296 72 G C -2.084 172.622 174.900 -0.324 0.000 1.287 72 G CA -0.671 44.212 45.100 -0.363 0.000 0.846 72 G HN 0.366 nan 8.290 nan 0.000 0.508 73 H N -1.987 116.959 119.070 -0.207 0.000 3.085 73 H HA 0.822 5.443 4.556 0.108 0.000 0.356 73 H C -0.918 174.315 175.328 -0.158 0.000 1.178 73 H CA -0.978 54.838 56.048 -0.388 0.000 1.214 73 H CB 1.755 31.481 29.762 -0.060 0.000 1.881 73 H HN 0.519 nan 8.280 nan 0.000 0.538 74 R N 1.583 121.979 120.500 -0.174 0.000 2.310 74 R HA 0.249 4.618 4.340 0.048 0.000 0.324 74 R C 0.460 176.778 176.300 0.029 0.000 0.955 74 R CA -0.926 55.207 56.100 0.055 0.000 0.830 74 R CB 0.782 31.294 30.300 0.354 0.000 1.154 74 R HN 0.787 nan 8.270 nan 0.000 0.458 75 R N 1.684 122.199 120.500 0.024 0.000 2.103 75 R HA -0.171 4.197 4.340 0.048 0.000 0.242 75 R C -0.011 176.262 176.300 -0.044 0.000 1.142 75 R CA 0.895 56.998 56.100 0.004 0.000 0.960 75 R CB -0.766 29.546 30.300 0.020 0.000 0.858 75 R HN 0.660 nan 8.270 nan 0.000 0.439 76 E N 1.121 121.317 120.200 -0.008 0.000 1.173 76 E HA -0.245 4.134 4.350 0.048 0.000 0.264 76 E C 0.913 177.479 176.600 -0.057 0.000 1.053 76 E CA 0.720 57.114 56.400 -0.010 0.000 0.899 76 E CB -1.158 28.561 29.700 0.032 0.000 0.855 76 E HN 0.544 nan 8.360 nan 0.000 0.297 77 G N 3.410 112.196 108.800 -0.024 0.000 2.602 77 G HA2 -0.542 3.446 3.960 0.048 0.000 0.310 77 G HA3 -0.542 3.446 3.960 0.048 0.000 0.310 77 G C 0.852 175.726 174.900 -0.044 0.000 1.183 77 G CA 0.601 45.686 45.100 -0.026 0.000 0.979 77 G HN 0.603 nan 8.290 nan 0.000 0.545 78 N N 0.254 118.921 118.700 -0.055 0.000 2.251 78 N HA 0.165 4.934 4.740 0.048 0.000 0.181 78 N C 1.419 176.867 175.510 -0.105 0.000 1.019 78 N CA 0.766 53.779 53.050 -0.061 0.000 0.862 78 N CB -0.114 38.346 38.487 -0.045 0.000 0.992 78 N HN 0.613 nan 8.380 nan 0.000 0.429 79 I N 1.333 121.802 120.570 -0.169 0.000 2.932 79 I HA -0.116 4.083 4.170 0.048 0.000 0.295 79 I C 0.145 176.067 176.117 -0.325 0.000 1.227 79 I CA 0.458 61.579 61.300 -0.298 0.000 1.429 79 I CB 0.459 38.131 38.000 -0.546 0.000 1.339 79 I HN 0.287 nan 8.210 nan 0.000 0.589 80 Q N 5.766 125.393 119.800 -0.287 0.000 2.333 80 Q HA 0.332 4.701 4.340 0.048 0.000 0.265 80 Q C -1.525 174.334 176.000 -0.236 0.000 0.989 80 Q CA -0.628 55.041 55.803 -0.222 0.000 0.842 80 Q CB 1.771 30.445 28.738 -0.107 0.000 1.262 80 Q HN 0.338 nan 8.270 nan 0.000 0.451 81 Y N 2.326 122.547 120.300 -0.131 0.000 2.328 81 Y HA 0.407 4.974 4.550 0.029 0.000 0.337 81 Y C 0.119 175.692 175.900 -0.544 0.000 1.008 81 Y CA -0.651 57.301 58.100 -0.246 0.000 1.129 81 Y CB 1.128 39.493 38.460 -0.158 0.000 1.185 81 Y HN 0.350 nan 8.280 nan 0.000 0.476 82 L N 5.020 126.100 121.223 -0.239 0.000 2.322 82 L HA 0.501 4.870 4.340 0.048 0.000 0.281 82 L C -1.126 175.604 176.870 -0.234 0.000 1.014 82 L CA -0.633 54.057 54.840 -0.251 0.000 0.815 82 L CB 1.301 43.367 42.059 0.011 0.000 1.247 82 L HN 0.542 nan 8.230 nan 0.000 0.421 83 F N 4.685 124.601 119.950 -0.057 0.000 2.402 83 F HA 0.579 5.059 4.527 -0.078 0.000 0.355 83 F C -0.045 175.715 175.800 -0.066 0.000 1.123 83 F CA -0.723 57.212 58.000 -0.108 0.000 1.021 83 F CB 1.341 40.215 39.000 -0.209 0.000 1.160 83 F HN 0.193 nan 8.300 nan 0.000 0.451 84 L N 1.666 123.026 121.223 0.228 0.000 2.350 84 L HA 0.384 4.753 4.340 0.048 0.000 0.260 84 L C -0.123 176.869 176.870 0.203 0.000 1.015 84 L CA -1.135 53.773 54.840 0.113 0.000 0.821 84 L CB 2.240 44.386 42.059 0.146 0.000 1.370 84 L HN 0.511 nan 8.230 nan 0.000 0.416 85 E N 0.957 121.178 120.200 0.035 0.000 2.558 85 E HA -0.131 4.247 4.350 0.048 0.000 0.255 85 E C -1.321 175.443 176.600 0.274 0.000 0.968 85 E CA 0.112 56.638 56.400 0.211 0.000 0.939 85 E CB 0.435 30.178 29.700 0.071 0.000 0.921 85 E HN 0.326 nan 8.360 nan 0.000 0.477 86 Y N 4.787 125.196 120.300 0.182 0.000 2.402 86 Y HA 0.178 4.757 4.550 0.047 0.000 0.333 86 Y C -0.765 175.195 175.900 0.100 0.000 1.076 86 Y CA -1.218 56.957 58.100 0.125 0.000 1.299 86 Y CB 0.571 39.103 38.460 0.120 0.000 1.197 86 Y HN 0.435 nan 8.280 nan 0.000 0.517 87 C N 6.366 125.463 119.300 -0.338 0.000 2.301 87 C HA 0.199 4.687 4.460 0.048 0.000 0.313 87 C C 1.370 176.015 174.990 -0.574 0.000 1.121 87 C CA -0.052 58.754 59.018 -0.354 0.000 1.507 87 C CB -0.786 26.886 27.740 -0.113 0.000 1.975 87 C HN 0.979 nan 8.230 nan 0.000 0.425 88 S N 1.424 116.698 115.700 -0.710 0.000 2.489 88 S HA -0.041 4.458 4.470 0.048 0.000 0.228 88 S C 1.758 176.249 174.600 -0.181 0.000 0.995 88 S CA 1.150 59.031 58.200 -0.532 0.000 0.934 88 S CB -0.165 62.827 63.200 -0.347 0.000 0.771 88 S HN 0.880 nan 8.310 nan 0.000 0.522 89 G N 1.078 109.795 108.800 -0.138 0.000 2.625 89 G HA2 0.387 4.376 3.960 0.048 0.000 0.214 89 G HA3 0.387 4.376 3.960 0.048 0.000 0.214 89 G C 1.038 175.915 174.900 -0.038 0.000 1.132 89 G CA 0.199 45.266 45.100 -0.056 0.000 0.782 89 G HN 1.143 nan 8.290 nan 0.000 0.538 90 G N 0.030 108.801 108.800 -0.048 0.000 2.575 90 G HA2 -0.261 3.728 3.960 0.048 0.000 0.267 90 G HA3 -0.261 3.728 3.960 0.048 0.000 0.267 90 G C -0.200 174.686 174.900 -0.023 0.000 1.264 90 G CA 0.018 45.111 45.100 -0.013 0.000 0.935 90 G HN 0.538 nan 8.290 nan 0.000 0.568 91 E N -0.135 120.066 120.200 0.002 0.000 2.301 91 E HA 0.411 4.789 4.350 0.048 0.000 0.275 91 E C 1.387 177.978 176.600 -0.015 0.000 1.030 91 E CA -0.381 56.019 56.400 0.001 0.000 0.852 91 E CB 1.679 31.406 29.700 0.045 0.000 1.060 91 E HN 0.560 nan 8.360 nan 0.000 0.401 92 L N 3.684 124.856 121.223 -0.084 0.000 2.187 92 L HA -0.159 4.210 4.340 0.048 0.000 0.213 92 L C 1.742 178.585 176.870 -0.044 0.000 1.100 92 L CA 1.527 56.258 54.840 -0.181 0.000 0.765 92 L CB -0.434 41.449 42.059 -0.294 0.000 0.904 92 L HN 0.688 nan 8.230 nan 0.000 0.437 93 F N 0.736 120.627 119.950 -0.099 0.000 2.115 93 F HA -0.298 4.258 4.527 0.048 0.000 0.300 93 F C 1.980 177.756 175.800 -0.039 0.000 1.092 93 F CA 2.215 60.182 58.000 -0.055 0.000 1.245 93 F CB -0.316 38.660 39.000 -0.041 0.000 0.995 93 F HN 0.260 nan 8.300 nan 0.000 0.481 94 D N -0.380 120.123 120.400 0.171 0.000 2.363 94 D HA -0.032 4.637 4.640 0.048 0.000 0.220 94 D C 1.839 178.141 176.300 0.003 0.000 0.994 94 D CA 0.399 54.457 54.000 0.096 0.000 0.890 94 D CB -0.151 40.727 40.800 0.129 0.000 0.906 94 D HN 0.350 nan 8.370 nan 0.000 0.530 95 R N 0.230 120.715 120.500 -0.025 0.000 2.317 95 R HA 0.220 4.589 4.340 0.048 0.000 0.208 95 R C 0.611 176.890 176.300 -0.035 0.000 0.914 95 R CA -0.055 56.040 56.100 -0.008 0.000 1.060 95 R CB 0.617 30.933 30.300 0.026 0.000 1.015 95 R HN 0.212 nan 8.270 nan 0.000 0.498 96 I N 1.931 122.427 120.570 -0.122 0.000 2.297 96 I HA 0.129 4.328 4.170 0.048 0.000 0.291 96 I C 0.552 176.560 176.117 -0.181 0.000 1.033 96 I CA -0.395 60.809 61.300 -0.159 0.000 1.253 96 I CB 1.156 39.006 38.000 -0.249 0.000 1.396 96 I HN -0.135 nan 8.210 nan 0.000 0.476 97 E N 8.601 128.731 120.200 -0.117 0.000 2.299 97 E HA 0.184 4.563 4.350 0.048 0.000 0.272 97 E C -2.243 174.281 176.600 -0.127 0.000 1.043 97 E CA -1.788 54.549 56.400 -0.105 0.000 0.895 97 E CB 0.809 30.470 29.700 -0.064 0.000 1.011 97 E HN 0.247 nan 8.360 nan 0.000 0.432 98 P HA -0.105 nan 4.420 nan 0.000 0.260 98 P C -0.166 177.070 177.300 -0.106 0.000 1.172 98 P CA 0.887 63.912 63.100 -0.125 0.000 0.760 98 P CB 0.350 31.995 31.700 -0.091 0.000 0.773 99 D N 2.109 122.436 120.400 -0.122 0.000 2.880 99 D HA -0.200 4.469 4.640 0.048 0.000 0.198 99 D C 0.668 176.905 176.300 -0.105 0.000 1.059 99 D CA 1.389 55.321 54.000 -0.114 0.000 1.019 99 D CB -0.872 39.876 40.800 -0.087 0.000 1.112 99 D HN 0.168 nan 8.370 nan 0.000 0.424 100 I N -1.673 118.838 120.570 -0.098 0.000 3.136 100 I HA 0.442 4.641 4.170 0.048 0.000 0.262 100 I C 2.301 178.365 176.117 -0.089 0.000 1.132 100 I CA 1.793 63.044 61.300 -0.082 0.000 1.450 100 I CB -0.711 37.252 38.000 -0.061 0.000 1.315 100 I HN 0.403 nan 8.210 nan 0.000 0.460 101 G N 2.390 111.133 108.800 -0.094 0.000 2.709 101 G HA2 -0.154 3.835 3.960 0.048 0.000 0.228 101 G HA3 -0.154 3.835 3.960 0.048 0.000 0.228 101 G C -0.136 174.735 174.900 -0.048 0.000 1.215 101 G CA 0.155 45.203 45.100 -0.087 0.000 1.003 101 G HN 0.412 nan 8.290 nan 0.000 0.584 102 M N -1.526 118.062 119.600 -0.019 0.000 2.773 102 M HA 0.710 5.219 4.480 0.048 0.000 0.270 102 M C -3.233 173.074 176.300 0.012 0.000 1.238 102 M CA -1.716 53.592 55.300 0.013 0.000 0.832 102 M CB 1.409 34.049 32.600 0.066 0.000 1.672 102 M HN 0.369 nan 8.290 nan 0.000 0.480 103 P HA 0.138 nan 4.420 nan 0.000 0.269 103 P C -0.193 177.119 177.300 0.020 0.000 1.209 103 P CA 0.027 63.131 63.100 0.007 0.000 0.776 103 P CB 0.627 32.324 31.700 -0.005 0.000 0.876 104 E N 3.288 123.514 120.200 0.043 0.000 2.110 104 E HA -0.155 4.224 4.350 0.048 0.000 0.193 104 E C -0.835 175.820 176.600 0.092 0.000 0.988 104 E CA 1.339 57.806 56.400 0.110 0.000 0.804 104 E CB -1.010 28.783 29.700 0.156 0.000 0.745 104 E HN 0.407 nan 8.360 nan 0.000 0.458 105 P HA -0.099 nan 4.420 nan 0.000 0.217 105 P C 0.400 177.608 177.300 -0.154 0.000 1.150 105 P CA 1.339 64.389 63.100 -0.083 0.000 0.832 105 P CB 0.037 31.693 31.700 -0.075 0.000 0.787 106 D N -0.431 119.878 120.400 -0.152 0.000 2.117 106 D HA -0.129 4.539 4.640 0.048 0.000 0.197 106 D C 2.071 178.181 176.300 -0.317 0.000 0.987 106 D CA 1.593 55.407 54.000 -0.310 0.000 0.829 106 D CB -1.004 39.681 40.800 -0.191 0.000 0.961 106 D HN 0.034 nan 8.370 nan 0.000 0.460 107 A N 0.554 123.358 122.820 -0.025 0.000 1.883 107 A HA -0.267 4.082 4.320 0.048 0.000 0.217 107 A C 2.119 179.784 177.584 0.136 0.000 1.186 107 A CA 1.767 53.891 52.037 0.146 0.000 0.624 107 A CB -0.732 18.370 19.000 0.170 0.000 0.822 107 A HN 0.226 nan 8.150 nan 0.000 0.444 108 Q N -0.719 119.087 119.800 0.011 0.000 2.084 108 Q HA -0.224 4.144 4.340 0.048 0.000 0.202 108 Q C 2.391 178.051 176.000 -0.567 0.000 0.978 108 Q CA 1.744 57.340 55.803 -0.345 0.000 0.844 108 Q CB -0.152 28.163 28.738 -0.704 0.000 0.898 108 Q HN 0.695 nan 8.270 nan 0.000 0.426 109 R N -0.594 119.664 120.500 -0.404 0.000 2.083 109 R HA -0.169 4.200 4.340 0.048 0.000 0.237 109 R C 2.116 178.355 176.300 -0.103 0.000 1.137 109 R CA 1.737 57.667 56.100 -0.283 0.000 0.951 109 R CB -0.287 29.828 30.300 -0.309 0.000 0.851 109 R HN 0.203 nan 8.270 nan 0.000 0.434 110 F N 0.079 120.035 119.950 0.010 0.000 2.095 110 F HA -0.193 4.363 4.527 0.048 0.000 0.298 110 F C 2.160 178.023 175.800 0.105 0.000 1.104 110 F CA 1.003 59.039 58.000 0.059 0.000 1.232 110 F CB -1.149 37.893 39.000 0.071 0.000 0.987 110 F HN 0.039 nan 8.300 nan 0.000 0.475 111 F N 0.253 120.294 119.950 0.152 0.000 2.161 111 F HA -0.227 4.329 4.527 0.049 0.000 0.300 111 F C 2.609 178.498 175.800 0.147 0.000 1.089 111 F CA 1.817 59.897 58.000 0.133 0.000 1.282 111 F CB -0.734 38.366 39.000 0.165 0.000 1.010 111 F HN 0.087 nan 8.300 nan 0.000 0.485 112 H N -0.959 118.170 119.070 0.098 0.000 2.293 112 H HA -0.189 4.395 4.556 0.047 0.000 0.300 112 H C 2.280 177.628 175.328 0.032 0.000 1.082 112 H CA 1.590 57.628 56.048 -0.015 0.000 1.308 112 H CB -0.208 29.479 29.762 -0.125 0.000 1.375 112 H HN 0.348 nan 8.280 nan 0.000 0.495 113 Q N 0.130 120.045 119.800 0.192 0.000 2.084 113 Q HA -0.141 4.227 4.340 0.048 0.000 0.202 113 Q C 2.372 178.426 176.000 0.089 0.000 0.978 113 Q CA 1.115 57.009 55.803 0.152 0.000 0.844 113 Q CB -0.053 28.793 28.738 0.180 0.000 0.898 113 Q HN 0.322 nan 8.270 nan 0.000 0.426 114 L N 0.058 121.303 121.223 0.037 0.000 2.083 114 L HA -0.180 4.189 4.340 0.048 0.000 0.209 114 L C 2.066 178.854 176.870 -0.135 0.000 1.083 114 L CA 1.555 56.358 54.840 -0.062 0.000 0.752 114 L CB -0.234 41.765 42.059 -0.099 0.000 0.899 114 L HN 0.222 nan 8.230 nan 0.000 0.433 115 M N -0.547 118.943 119.600 -0.183 0.000 2.159 115 M HA -0.124 4.384 4.480 0.048 0.000 0.263 115 M C 2.427 178.705 176.300 -0.038 0.000 1.063 115 M CA 1.673 56.891 55.300 -0.136 0.000 1.110 115 M CB -1.603 30.963 32.600 -0.056 0.000 1.374 115 M HN 0.476 nan 8.290 nan 0.000 0.411 116 A N 0.196 123.037 122.820 0.035 0.000 1.902 116 A HA -0.028 4.321 4.320 0.048 0.000 0.217 116 A C 2.434 179.978 177.584 -0.067 0.000 1.181 116 A CA 2.018 54.096 52.037 0.068 0.000 0.623 116 A CB -1.388 17.725 19.000 0.188 0.000 0.818 116 A HN 0.509 nan 8.150 nan 0.000 0.443 117 G N -0.864 107.906 108.800 -0.051 0.000 2.402 117 G HA2 -0.041 3.948 3.960 0.048 0.000 0.216 117 G HA3 -0.041 3.948 3.960 0.048 0.000 0.216 117 G C 1.470 176.313 174.900 -0.095 0.000 1.162 117 G CA 1.188 46.226 45.100 -0.104 0.000 0.777 117 G HN 0.319 nan 8.290 nan 0.000 0.539 118 V N 0.462 120.294 119.914 -0.137 0.000 2.453 118 V HA -0.109 4.040 4.120 0.048 0.000 0.247 118 V C 2.985 178.878 176.094 -0.335 0.000 1.048 118 V CA 1.067 63.206 62.300 -0.269 0.000 1.049 118 V CB -0.057 31.578 31.823 -0.314 0.000 0.672 118 V HN 0.224 nan 8.190 nan 0.000 0.457 119 V N -0.429 119.384 119.914 -0.169 0.000 2.287 119 V HA -0.334 3.815 4.120 0.048 0.000 0.248 119 V C 2.235 178.303 176.094 -0.044 0.000 1.053 119 V CA 2.675 64.934 62.300 -0.068 0.000 1.027 119 V CB -0.815 31.007 31.823 -0.001 0.000 0.646 119 V HN 0.678 nan 8.190 nan 0.000 0.447 120 Y N 0.641 120.829 120.300 -0.187 0.000 2.097 120 Y HA -0.264 4.314 4.550 0.047 0.000 0.282 120 Y C 2.233 178.101 175.900 -0.053 0.000 1.152 120 Y CA 1.894 59.883 58.100 -0.185 0.000 1.136 120 Y CB -0.400 37.743 38.460 -0.528 0.000 0.975 120 Y HN 0.152 nan 8.280 nan 0.000 0.498 121 L N -0.761 120.361 121.223 -0.167 0.000 2.012 121 L HA -0.301 4.068 4.340 0.048 0.000 0.210 121 L C 2.439 179.371 176.870 0.103 0.000 1.073 121 L CA 2.029 56.837 54.840 -0.054 0.000 0.748 121 L CB -0.956 41.209 42.059 0.176 0.000 0.891 121 L HN 0.385 nan 8.230 nan 0.000 0.431 122 H N -0.939 118.186 119.070 0.091 0.000 2.457 122 H HA -0.075 4.509 4.556 0.048 0.000 0.294 122 H C 2.256 177.647 175.328 0.106 0.000 1.064 122 H CA 0.401 56.609 56.048 0.265 0.000 1.330 122 H CB 0.035 29.931 29.762 0.224 0.000 1.395 122 H HN 0.414 nan 8.280 nan 0.000 0.541 123 G N 1.238 110.068 108.800 0.050 0.000 2.448 123 G HA2 -0.130 3.859 3.960 0.048 0.000 0.218 123 G HA3 -0.130 3.859 3.960 0.048 0.000 0.218 123 G C 1.444 176.253 174.900 -0.152 0.000 1.135 123 G CA 0.554 45.625 45.100 -0.049 0.000 0.784 123 G HN 0.515 nan 8.290 nan 0.000 0.543 124 I N -2.790 117.633 120.570 -0.245 0.000 3.855 124 I HA 0.504 4.703 4.170 0.048 0.000 0.327 124 I C 1.323 177.312 176.117 -0.214 0.000 1.359 124 I CA 0.179 61.332 61.300 -0.244 0.000 1.142 124 I CB -0.011 37.794 38.000 -0.324 0.000 1.041 124 I HN 0.112 nan 8.210 nan 0.000 0.403 125 G N 2.077 110.707 108.800 -0.284 0.000 2.143 125 G HA2 -0.193 3.795 3.960 0.048 0.000 0.248 125 G HA3 -0.193 3.795 3.960 0.048 0.000 0.248 125 G C -0.067 174.623 174.900 -0.350 0.000 0.991 125 G CA 0.076 44.792 45.100 -0.639 0.000 0.689 125 G HN 0.382 nan 8.290 nan 0.000 0.522 126 I N 1.000 121.626 120.570 0.093 0.000 2.354 126 I HA 0.535 4.733 4.170 0.048 0.000 0.292 126 I C 0.534 177.019 176.117 0.613 0.000 0.989 126 I CA -0.561 60.927 61.300 0.313 0.000 1.188 126 I CB 1.304 39.418 38.000 0.190 0.000 1.342 126 I HN 0.092 nan 8.210 nan 0.000 0.457 127 T N 4.548 119.435 114.554 0.554 0.000 2.824 127 T HA 0.235 4.614 4.350 0.048 0.000 0.280 127 T C 1.028 175.935 174.700 0.345 0.000 0.995 127 T CA -0.241 62.105 62.100 0.408 0.000 1.009 127 T CB 0.725 69.696 68.868 0.171 0.000 0.955 127 T HN 0.620 nan 8.240 nan 0.000 0.452 128 H N 4.736 123.932 119.070 0.209 0.000 2.372 128 H HA 0.101 4.685 4.556 0.047 0.000 0.301 128 H C 1.164 176.508 175.328 0.028 0.000 1.065 128 H CA 1.597 57.687 56.048 0.069 0.000 1.364 128 H CB 0.182 29.894 29.762 -0.084 0.000 1.406 128 H HN 0.834 nan 8.280 nan 0.000 0.521 129 R N -0.357 120.272 120.500 0.215 0.000 3.922 129 R HA -0.175 4.193 4.340 0.048 0.000 0.447 129 R C -0.602 175.772 176.300 0.122 0.000 1.035 129 R CA 1.160 57.341 56.100 0.136 0.000 1.289 129 R CB -1.749 28.595 30.300 0.074 0.000 1.906 129 R HN 0.318 nan 8.270 nan 0.000 0.540 130 D N 0.332 120.874 120.400 0.236 0.000 3.078 130 D HA 0.310 4.979 4.640 0.048 0.000 0.363 130 D C -0.605 175.804 176.300 0.181 0.000 1.391 130 D CA -0.274 53.816 54.000 0.150 0.000 0.754 130 D CB 0.291 41.091 40.800 -0.001 0.000 1.238 130 D HN 0.134 nan 8.370 nan 0.000 0.500 131 I N 2.168 122.791 120.570 0.087 0.000 2.396 131 I HA 0.222 4.420 4.170 0.048 0.000 0.289 131 I C 0.342 176.320 176.117 -0.231 0.000 1.056 131 I CA 0.376 61.609 61.300 -0.112 0.000 1.365 131 I CB 0.338 38.287 38.000 -0.085 0.000 1.407 131 I HN 0.051 nan 8.210 nan 0.000 0.509 132 K N 5.205 125.410 120.400 -0.325 0.000 2.625 132 K HA 0.421 4.769 4.320 0.048 0.000 0.284 132 K C -2.920 173.528 176.600 -0.254 0.000 0.984 132 K CA -1.397 54.537 56.287 -0.588 0.000 0.865 132 K CB 1.289 33.148 32.500 -1.069 0.000 1.468 132 K HN -0.077 nan 8.250 nan 0.000 0.407 133 P HA -0.121 nan 4.420 nan 0.000 0.218 133 P C 0.281 177.607 177.300 0.043 0.000 1.149 133 P CA 1.229 64.337 63.100 0.014 0.000 0.817 133 P CB 0.124 31.897 31.700 0.122 0.000 0.785 134 E N -0.581 119.640 120.200 0.035 0.000 2.273 134 E HA -0.165 4.214 4.350 0.048 0.000 0.198 134 E C 1.002 177.562 176.600 -0.067 0.000 1.002 134 E CA 1.018 57.376 56.400 -0.070 0.000 0.828 134 E CB -0.730 28.866 29.700 -0.173 0.000 0.747 134 E HN 0.264 nan 8.360 nan 0.000 0.491 135 N N -0.313 118.337 118.700 -0.083 0.000 2.234 135 N HA 0.161 4.930 4.740 0.048 0.000 0.227 135 N C -0.881 174.564 175.510 -0.110 0.000 1.151 135 N CA 0.067 53.071 53.050 -0.076 0.000 0.865 135 N CB 0.696 39.147 38.487 -0.060 0.000 1.066 135 N HN 0.081 nan 8.380 nan 0.000 0.515 136 L N 1.404 122.565 121.223 -0.103 0.000 2.318 136 L HA 0.478 4.847 4.340 0.048 0.000 0.277 136 L C -0.235 176.574 176.870 -0.103 0.000 1.008 136 L CA -0.317 54.454 54.840 -0.115 0.000 0.846 136 L CB 1.442 43.420 42.059 -0.135 0.000 1.220 136 L HN -0.227 nan 8.230 nan 0.000 0.423 137 L N 3.340 124.518 121.223 -0.075 0.000 2.358 137 L HA 0.587 4.955 4.340 0.048 0.000 0.268 137 L C -0.765 176.058 176.870 -0.078 0.000 1.032 137 L CA -1.034 53.769 54.840 -0.062 0.000 0.805 137 L CB 1.863 43.907 42.059 -0.025 0.000 1.253 137 L HN 0.311 nan 8.230 nan 0.000 0.452 138 L N 1.098 122.275 121.223 -0.076 0.000 2.385 138 L HA 0.346 4.714 4.340 0.048 0.000 0.273 138 L C -0.308 176.528 176.870 -0.057 0.000 0.990 138 L CA -0.590 54.213 54.840 -0.061 0.000 0.821 138 L CB 1.497 43.513 42.059 -0.072 0.000 1.279 138 L HN 0.576 nan 8.230 nan 0.000 0.412 139 D N 2.299 122.680 120.400 -0.031 0.000 2.440 139 D HA 0.030 4.698 4.640 0.048 0.000 0.269 139 D C 0.992 177.270 176.300 -0.038 0.000 1.249 139 D CA -0.119 53.849 54.000 -0.053 0.000 1.055 139 D CB 0.427 41.214 40.800 -0.022 0.000 1.104 139 D HN 0.614 nan 8.370 nan 0.000 0.561 140 E N -0.014 120.162 120.200 -0.041 0.000 2.273 140 E HA -0.281 4.098 4.350 0.048 0.000 0.198 140 E C 1.063 177.670 176.600 0.013 0.000 1.002 140 E CA 1.032 57.423 56.400 -0.015 0.000 0.828 140 E CB -0.255 29.444 29.700 -0.002 0.000 0.747 140 E HN 0.470 nan 8.360 nan 0.000 0.491 141 R N 0.517 121.030 120.500 0.022 0.000 2.552 141 R HA 0.040 4.409 4.340 0.048 0.000 0.314 141 R C -0.452 175.886 176.300 0.064 0.000 1.041 141 R CA 0.233 56.354 56.100 0.035 0.000 1.076 141 R CB 0.306 30.623 30.300 0.028 0.000 1.290 141 R HN 0.017 nan 8.270 nan 0.000 0.563 142 D N 0.183 120.634 120.400 0.086 0.000 2.955 142 D HA -0.206 4.462 4.640 0.048 0.000 0.226 142 D C -0.813 175.628 176.300 0.234 0.000 1.178 142 D CA 1.126 55.233 54.000 0.179 0.000 0.808 142 D CB -1.518 39.426 40.800 0.240 0.000 1.099 142 D HN 0.425 nan 8.370 nan 0.000 0.421 143 N N 0.319 119.099 118.700 0.133 0.000 2.483 143 N HA 0.222 4.991 4.740 0.048 0.000 0.264 143 N C 0.419 175.994 175.510 0.109 0.000 1.197 143 N CA -0.273 52.854 53.050 0.128 0.000 0.927 143 N CB 0.911 39.440 38.487 0.069 0.000 1.065 143 N HN 0.246 nan 8.380 nan 0.000 0.461 144 L N 2.748 124.053 121.223 0.136 0.000 2.319 144 L HA 0.270 4.639 4.340 0.048 0.000 0.280 144 L C -0.661 176.236 176.870 0.044 0.000 1.099 144 L CA -0.258 54.615 54.840 0.056 0.000 0.828 144 L CB 0.219 42.326 42.059 0.080 0.000 1.150 144 L HN 0.393 nan 8.230 nan 0.000 0.442 145 K N 7.046 127.453 120.400 0.012 0.000 2.376 145 K HA 0.446 4.795 4.320 0.048 0.000 0.257 145 K C -0.757 175.850 176.600 0.013 0.000 0.939 145 K CA -0.590 55.719 56.287 0.036 0.000 0.809 145 K CB 2.310 34.834 32.500 0.040 0.000 1.121 145 K HN 0.606 nan 8.250 nan 0.000 0.425 146 I N 1.523 122.113 120.570 0.034 0.000 2.529 146 I HA 0.035 4.234 4.170 0.048 0.000 0.284 146 I C 0.678 176.812 176.117 0.028 0.000 1.082 146 I CA 0.258 61.530 61.300 -0.046 0.000 1.406 146 I CB 1.026 38.991 38.000 -0.059 0.000 1.405 146 I HN 0.498 nan 8.210 nan 0.000 0.548 147 S N 4.819 120.462 115.700 -0.096 0.000 2.540 147 S HA 0.436 4.934 4.470 0.048 0.000 0.275 147 S C -1.053 173.516 174.600 -0.052 0.000 1.123 147 S CA -0.475 57.730 58.200 0.010 0.000 0.907 147 S CB 1.224 64.439 63.200 0.024 0.000 1.081 147 S HN 0.766 nan 8.310 nan 0.000 0.476 148 D N 1.916 122.311 120.400 -0.008 0.000 4.494 148 D HA -0.145 4.523 4.640 0.048 0.000 0.243 148 D C -0.744 175.372 176.300 -0.307 0.000 1.082 148 D CA 0.384 54.346 54.000 -0.063 0.000 1.170 148 D CB -1.333 39.438 40.800 -0.048 0.000 0.792 148 D HN 0.489 nan 8.370 nan 0.000 0.376 149 F N 0.979 120.891 119.950 -0.064 0.000 2.645 149 F HA 0.327 4.884 4.527 0.049 0.000 0.300 149 F C 2.321 178.027 175.800 -0.157 0.000 1.115 149 F CA 0.263 58.187 58.000 -0.126 0.000 1.355 149 F CB 0.501 39.470 39.000 -0.051 0.000 1.026 149 F HN 0.420 nan 8.300 nan 0.000 0.536 150 G N 0.290 109.045 108.800 -0.076 0.000 2.517 150 G HA2 -0.231 3.757 3.960 0.048 0.000 0.222 150 G HA3 -0.231 3.757 3.960 0.048 0.000 0.222 150 G C 1.383 176.242 174.900 -0.069 0.000 1.109 150 G CA 0.884 45.936 45.100 -0.079 0.000 0.746 150 G HN 0.438 nan 8.290 nan 0.000 0.576 151 L N 0.091 121.235 121.223 -0.131 0.000 2.959 151 L HA 0.452 4.821 4.340 0.048 0.000 0.259 151 L C 1.244 178.070 176.870 -0.074 0.000 1.185 151 L CA -0.513 54.271 54.840 -0.093 0.000 0.998 151 L CB 0.486 42.482 42.059 -0.106 0.000 1.337 151 L HN 0.211 nan 8.230 nan 0.000 0.555 152 A N -0.148 122.640 122.820 -0.054 0.000 2.322 152 A HA 0.613 4.962 4.320 0.048 0.000 0.269 152 A C 0.077 177.710 177.584 0.082 0.000 1.094 152 A CA 0.187 52.254 52.037 0.051 0.000 0.807 152 A CB 1.013 20.164 19.000 0.252 0.000 1.047 152 A HN 0.088 nan 8.150 nan 0.000 0.487 153 T N -0.314 114.315 114.554 0.124 0.000 2.787 153 T HA 0.472 4.851 4.350 0.048 0.000 0.297 153 T C -1.261 173.527 174.700 0.147 0.000 1.221 153 T CA -0.366 61.792 62.100 0.098 0.000 1.006 153 T CB 1.120 70.026 68.868 0.064 0.000 1.328 153 T HN 0.630 nan 8.240 nan 0.000 0.509 154 V N 3.872 123.839 119.914 0.088 0.000 2.432 154 V HA 0.371 4.519 4.120 0.048 0.000 0.271 154 V C 0.508 176.674 176.094 0.119 0.000 1.046 154 V CA -0.021 62.321 62.300 0.069 0.000 0.945 154 V CB 0.477 32.299 31.823 -0.003 0.000 0.992 154 V HN 0.823 nan 8.190 nan 0.000 0.471 155 F N 3.697 123.665 119.950 0.030 0.000 2.728 155 F HA 0.552 5.107 4.527 0.047 0.000 0.314 155 F C 0.563 176.377 175.800 0.024 0.000 1.094 155 F CA -0.419 57.586 58.000 0.009 0.000 1.217 155 F CB 0.289 39.286 39.000 -0.004 0.000 1.056 155 F HN 0.318 nan 8.300 nan 0.000 0.577 156 R N 0.697 120.829 120.500 -0.614 0.000 2.548 156 R HA 0.392 4.761 4.340 0.048 0.000 0.280 156 R C -2.529 173.667 176.300 -0.173 0.000 1.061 156 R CA -0.645 55.210 56.100 -0.409 0.000 0.915 156 R CB 2.037 31.955 30.300 -0.637 0.000 1.210 156 R HN 0.227 nan 8.270 nan 0.000 0.442 157 Y N 2.967 123.156 120.300 -0.184 0.000 2.441 157 Y HA 0.188 4.766 4.550 0.046 0.000 0.334 157 Y C -0.347 175.497 175.900 -0.092 0.000 1.061 157 Y CA -0.607 57.415 58.100 -0.129 0.000 1.032 157 Y CB 1.642 40.044 38.460 -0.098 0.000 1.266 157 Y HN 0.933 nan 8.280 nan 0.000 0.441 158 N N 3.871 122.267 118.700 -0.506 0.000 2.710 158 N HA -0.358 4.411 4.740 0.048 0.000 0.249 158 N C -0.171 175.248 175.510 -0.152 0.000 1.059 158 N CA 1.066 53.935 53.050 -0.301 0.000 0.720 158 N CB -0.850 37.532 38.487 -0.175 0.000 0.983 158 N HN 0.756 nan 8.380 nan 0.000 0.544 159 N N -1.343 117.263 118.700 -0.156 0.000 2.829 159 N HA -0.221 4.548 4.740 0.048 0.000 0.250 159 N C -0.659 174.818 175.510 -0.054 0.000 1.090 159 N CA 1.357 54.347 53.050 -0.100 0.000 0.781 159 N CB -0.250 38.189 38.487 -0.080 0.000 1.124 159 N HN 0.590 nan 8.380 nan 0.000 0.559 160 R N 0.861 121.337 120.500 -0.040 0.000 2.532 160 R HA 0.406 4.775 4.340 0.048 0.000 0.297 160 R C -1.075 175.232 176.300 0.012 0.000 0.984 160 R CA -0.668 55.432 56.100 -0.001 0.000 0.884 160 R CB 1.079 31.385 30.300 0.011 0.000 1.182 160 R HN 0.268 nan 8.270 nan 0.000 0.442 161 E N 3.525 123.752 120.200 0.045 0.000 2.338 161 E HA 0.163 4.542 4.350 0.048 0.000 0.272 161 E C -0.713 175.934 176.600 0.078 0.000 1.029 161 E CA -0.372 56.087 56.400 0.098 0.000 0.872 161 E CB 0.661 30.470 29.700 0.180 0.000 1.015 161 E HN 0.469 nan 8.360 nan 0.000 0.417 162 R N 4.143 124.692 120.500 0.083 0.000 2.445 162 R HA 0.376 4.745 4.340 0.048 0.000 0.308 162 R C -0.371 175.935 176.300 0.011 0.000 0.961 162 R CA -0.808 55.310 56.100 0.030 0.000 0.862 162 R CB 0.985 31.292 30.300 0.010 0.000 1.144 162 R HN 0.419 nan 8.270 nan 0.000 0.447 163 L N 3.438 124.604 121.223 -0.096 0.000 2.467 163 L HA 0.178 4.547 4.340 0.048 0.000 0.270 163 L C 0.241 176.935 176.870 -0.293 0.000 1.205 163 L CA -0.117 54.579 54.840 -0.241 0.000 0.828 163 L CB 0.134 42.004 42.059 -0.314 0.000 1.101 163 L HN 0.364 nan 8.230 nan 0.000 0.479 164 L N 2.364 123.281 121.223 -0.510 0.000 2.375 164 L HA 0.367 4.736 4.340 0.048 0.000 0.268 164 L C 0.716 177.070 176.870 -0.861 0.000 1.058 164 L CA -0.345 54.137 54.840 -0.597 0.000 0.803 164 L CB 0.921 42.632 42.059 -0.580 0.000 1.212 164 L HN 0.795 nan 8.230 nan 0.000 0.451 165 N N 0.182 118.594 118.700 -0.481 0.000 2.081 165 N HA 0.046 4.814 4.740 0.048 0.000 0.230 165 N C -0.360 175.145 175.510 -0.008 0.000 1.351 165 N CA -0.463 52.432 53.050 -0.259 0.000 0.840 165 N CB 1.009 39.405 38.487 -0.152 0.000 1.189 165 N HN 0.487 nan 8.380 nan 0.000 0.503 166 K N 1.683 122.096 120.400 0.022 0.000 2.206 166 K HA 0.384 4.733 4.320 0.048 0.000 0.264 166 K C -0.436 176.278 176.600 0.189 0.000 0.967 166 K CA -0.495 55.838 56.287 0.077 0.000 0.844 166 K CB 1.547 34.066 32.500 0.032 0.000 1.099 166 K HN -0.021 nan 8.250 nan 0.000 0.441 167 M N 4.882 124.569 119.600 0.145 0.000 2.162 167 M HA 0.255 4.763 4.480 0.048 0.000 0.356 167 M C -0.557 175.786 176.300 0.071 0.000 1.303 167 M CA -0.597 54.772 55.300 0.113 0.000 1.116 167 M CB 0.253 32.880 32.600 0.044 0.000 1.632 167 M HN 0.879 nan 8.290 nan 0.000 0.469 168 C N 0.734 120.077 119.300 0.071 0.000 3.320 168 C HA 1.042 5.530 4.460 0.048 0.000 0.335 168 C C 0.194 175.208 174.990 0.040 0.000 1.430 168 C CA 0.013 59.057 59.018 0.043 0.000 1.271 168 C CB 1.064 28.828 27.740 0.040 0.000 1.609 168 C HN 1.142 nan 8.230 nan 0.000 0.457 169 G N 0.265 109.087 108.800 0.036 0.000 2.255 169 G HA2 0.430 4.419 3.960 0.048 0.000 0.216 169 G HA3 0.430 4.419 3.960 0.048 0.000 0.216 169 G C -0.920 174.016 174.900 0.061 0.000 1.307 169 G CA 0.085 45.216 45.100 0.051 0.000 1.162 169 G HN 1.483 nan 8.290 nan 0.000 0.494 170 T N 1.582 116.203 114.554 0.112 0.000 2.949 170 T HA 0.455 4.834 4.350 0.048 0.000 0.300 170 T C 1.188 176.015 174.700 0.212 0.000 0.988 170 T CA -0.497 61.697 62.100 0.158 0.000 0.993 170 T CB 1.622 70.604 68.868 0.190 0.000 0.984 170 T HN 0.570 nan 8.240 nan 0.000 0.442 171 L N 4.783 126.082 121.223 0.127 0.000 2.010 171 L HA -0.063 4.306 4.340 0.048 0.000 0.219 171 L C -0.516 176.422 176.870 0.113 0.000 1.077 171 L CA 2.005 56.898 54.840 0.089 0.000 0.773 171 L CB -1.626 40.464 42.059 0.053 0.000 0.892 171 L HN 0.466 nan 8.230 nan 0.000 0.436 172 P HA -0.151 nan 4.420 nan 0.000 0.222 172 P C 1.060 178.235 177.300 -0.208 0.000 1.147 172 P CA 1.458 64.501 63.100 -0.095 0.000 0.790 172 P CB -0.130 31.391 31.700 -0.297 0.000 0.780 173 Y N -1.968 118.429 120.300 0.162 0.000 2.458 173 Y HA 0.154 4.733 4.550 0.050 0.000 0.254 173 Y C 1.377 177.458 175.900 0.301 0.000 1.120 173 Y CA -0.406 57.832 58.100 0.229 0.000 1.282 173 Y CB -0.301 38.247 38.460 0.147 0.000 1.109 173 Y HN -0.321 nan 8.280 nan 0.000 0.526 174 V N 1.712 121.790 119.914 0.273 0.000 2.763 174 V HA 0.259 4.408 4.120 0.048 0.000 0.306 174 V C 0.531 176.454 176.094 -0.285 0.000 1.059 174 V CA -0.617 61.707 62.300 0.040 0.000 1.138 174 V CB 0.474 32.275 31.823 -0.037 0.000 0.940 174 V HN 0.286 nan 8.190 nan 0.000 0.489 175 A N 8.487 130.960 122.820 -0.577 0.000 2.351 175 A HA 0.526 4.875 4.320 0.048 0.000 0.257 175 A C -1.052 175.951 177.584 -0.968 0.000 1.087 175 A CA -1.116 50.131 52.037 -1.317 0.000 0.798 175 A CB 0.186 18.722 19.000 -0.773 0.000 1.033 175 A HN 0.719 nan 8.150 nan 0.000 0.488 176 P HA -0.225 nan 4.420 nan 0.000 0.216 176 P C 1.049 178.065 177.300 -0.474 0.000 1.150 176 P CA 1.667 64.351 63.100 -0.694 0.000 0.837 176 P CB 0.017 31.368 31.700 -0.582 0.000 0.786 177 E N 0.361 120.297 120.200 -0.439 0.000 2.204 177 E HA -0.163 4.215 4.350 0.048 0.000 0.195 177 E C 1.922 178.224 176.600 -0.497 0.000 0.990 177 E CA 0.917 57.122 56.400 -0.325 0.000 0.821 177 E CB -1.256 28.329 29.700 -0.192 0.000 0.750 177 E HN 0.186 nan 8.360 nan 0.000 0.477 178 L N 1.182 121.955 121.223 -0.751 0.000 2.156 178 L HA -0.000 4.369 4.340 0.048 0.000 0.208 178 L C 2.098 178.675 176.870 -0.489 0.000 1.095 178 L CA 1.355 55.583 54.840 -1.019 0.000 0.770 178 L CB -0.940 40.518 42.059 -1.002 0.000 0.914 178 L HN 0.111 nan 8.230 nan 0.000 0.439 179 L N -0.802 120.204 121.223 -0.362 0.000 2.313 179 L HA -0.028 4.341 4.340 0.048 0.000 0.214 179 L C 2.353 179.128 176.870 -0.158 0.000 1.119 179 L CA 0.664 55.373 54.840 -0.219 0.000 0.809 179 L CB -0.485 41.447 42.059 -0.212 0.000 0.933 179 L HN 0.220 nan 8.230 nan 0.000 0.449 180 K N 0.057 120.357 120.400 -0.167 0.000 2.276 180 K HA 0.167 4.515 4.320 0.048 0.000 0.198 180 K C 0.369 176.945 176.600 -0.041 0.000 1.052 180 K CA 0.207 56.438 56.287 -0.094 0.000 0.984 180 K CB 0.501 32.948 32.500 -0.089 0.000 0.836 180 K HN 0.205 nan 8.250 nan 0.000 0.490 181 R N 0.842 121.331 120.500 -0.018 0.000 2.711 181 R HA 0.305 4.674 4.340 0.048 0.000 0.284 181 R C 0.665 177.050 176.300 0.142 0.000 0.968 181 R CA -0.511 55.627 56.100 0.064 0.000 0.924 181 R CB 1.523 31.882 30.300 0.099 0.000 1.162 181 R HN -0.017 nan 8.270 nan 0.000 0.465 182 R N 0.777 121.335 120.500 0.096 0.000 2.081 182 R HA -0.064 4.305 4.340 0.048 0.000 0.235 182 R C -0.132 176.213 176.300 0.075 0.000 1.131 182 R CA 1.535 57.681 56.100 0.076 0.000 0.960 182 R CB 0.471 30.783 30.300 0.021 0.000 0.856 182 R HN 0.607 nan 8.270 nan 0.000 0.436 183 E N -1.186 119.040 120.200 0.044 0.000 2.343 183 E HA 0.351 4.730 4.350 0.048 0.000 0.270 183 E C -1.474 175.086 176.600 -0.066 0.000 0.895 183 E CA -0.781 55.515 56.400 -0.173 0.000 0.767 183 E CB 2.149 31.733 29.700 -0.192 0.000 1.248 183 E HN 0.062 nan 8.360 nan 0.000 0.440 184 F N -2.126 117.742 119.950 -0.138 0.000 2.708 184 F HA 0.343 4.899 4.527 0.047 0.000 0.309 184 F C -0.708 174.991 175.800 -0.168 0.000 1.120 184 F CA -1.200 56.717 58.000 -0.139 0.000 0.978 184 F CB 0.575 39.531 39.000 -0.074 0.000 1.283 184 F HN 0.302 nan 8.300 nan 0.000 0.439 185 H N 1.607 120.735 119.070 0.097 0.000 2.815 185 H HA 0.361 4.946 4.556 0.047 0.000 0.350 185 H C 0.842 176.171 175.328 0.001 0.000 1.080 185 H CA 0.774 56.825 56.048 0.005 0.000 1.433 185 H CB 1.806 31.569 29.762 0.001 0.000 1.432 185 H HN 0.967 nan 8.280 nan 0.000 0.592 186 A N 3.735 126.515 122.820 -0.066 0.000 1.898 186 A HA -0.154 4.195 4.320 0.048 0.000 0.216 186 A C 2.142 179.538 177.584 -0.313 0.000 1.181 186 A CA 1.447 53.346 52.037 -0.230 0.000 0.620 186 A CB -0.217 18.454 19.000 -0.547 0.000 0.819 186 A HN 0.806 nan 8.150 nan 0.000 0.442 187 E N -0.441 119.461 120.200 -0.496 0.000 2.072 187 E HA -0.115 4.264 4.350 0.048 0.000 0.191 187 E C -0.648 175.916 176.600 -0.060 0.000 0.985 187 E CA 1.253 57.352 56.400 -0.503 0.000 0.801 187 E CB -0.849 28.501 29.700 -0.583 0.000 0.750 187 E HN 0.473 nan 8.360 nan 0.000 0.452 188 P HA -0.133 nan 4.420 nan 0.000 0.218 188 P C 1.327 178.740 177.300 0.188 0.000 1.148 188 P CA 0.896 64.072 63.100 0.128 0.000 0.822 188 P CB 0.088 31.865 31.700 0.128 0.000 0.784 189 V N 0.379 120.380 119.914 0.144 0.000 2.343 189 V HA -0.226 3.922 4.120 0.048 0.000 0.247 189 V C 1.976 178.206 176.094 0.226 0.000 1.051 189 V CA 2.100 64.488 62.300 0.146 0.000 1.036 189 V CB -1.142 30.741 31.823 0.100 0.000 0.654 189 V HN 0.117 nan 8.190 nan 0.000 0.451 190 D N -0.136 120.389 120.400 0.210 0.000 2.183 190 D HA -0.086 4.583 4.640 0.048 0.000 0.203 190 D C 2.189 178.636 176.300 0.246 0.000 0.969 190 D CA 0.954 55.099 54.000 0.241 0.000 0.842 190 D CB -0.058 40.927 40.800 0.307 0.000 0.957 190 D HN 0.307 nan 8.370 nan 0.000 0.484 191 V N 0.969 121.040 119.914 0.262 0.000 2.343 191 V HA -0.196 3.953 4.120 0.048 0.000 0.247 191 V C 2.191 178.463 176.094 0.296 0.000 1.051 191 V CA 1.267 63.717 62.300 0.250 0.000 1.036 191 V CB -0.407 31.554 31.823 0.229 0.000 0.654 191 V HN 0.403 nan 8.190 nan 0.000 0.451 192 W N 1.575 122.968 121.300 0.154 0.000 2.355 192 W HA -0.230 4.458 4.660 0.047 0.000 0.309 192 W C 2.735 179.361 176.519 0.179 0.000 1.206 192 W CA 2.459 59.903 57.345 0.165 0.000 1.284 192 W CB -0.549 28.995 29.460 0.140 0.000 1.145 192 W HN 0.506 nan 8.180 nan 0.000 0.502 193 S N -0.033 115.956 115.700 0.481 0.000 2.423 193 S HA -0.196 4.303 4.470 0.048 0.000 0.231 193 S C 1.951 176.711 174.600 0.267 0.000 1.014 193 S CA 1.434 59.875 58.200 0.402 0.000 0.965 193 S CB -1.274 62.145 63.200 0.364 0.000 0.785 193 S HN 0.256 nan 8.310 nan 0.000 0.495 194 C N 1.897 121.332 119.300 0.225 0.000 2.422 194 C HA 0.138 4.627 4.460 0.048 0.000 0.279 194 C C 3.005 178.179 174.990 0.307 0.000 1.305 194 C CA 0.349 59.515 59.018 0.246 0.000 1.757 194 C CB -1.887 25.966 27.740 0.188 0.000 1.962 194 C HN 0.775 nan 8.230 nan 0.000 0.499 195 G N 0.681 109.579 108.800 0.162 0.000 2.408 195 G HA2 -0.107 3.882 3.960 0.048 0.000 0.217 195 G HA3 -0.107 3.882 3.960 0.048 0.000 0.217 195 G C 1.383 176.208 174.900 -0.125 0.000 1.150 195 G CA 0.597 45.690 45.100 -0.013 0.000 0.776 195 G HN 0.405 nan 8.290 nan 0.000 0.542 196 I N 0.878 121.383 120.570 -0.108 0.000 2.353 196 I HA -0.059 4.139 4.170 0.048 0.000 0.248 196 I C 2.869 178.967 176.117 -0.031 0.000 1.119 196 I CA 0.582 61.779 61.300 -0.172 0.000 1.417 196 I CB -0.962 36.961 38.000 -0.128 0.000 1.078 196 I HN 0.023 nan 8.210 nan 0.000 0.421 197 V N 0.938 120.940 119.914 0.147 0.000 2.295 197 V HA -0.250 3.898 4.120 0.048 0.000 0.246 197 V C 2.605 178.748 176.094 0.082 0.000 1.049 197 V CA 1.319 63.720 62.300 0.169 0.000 1.024 197 V CB -0.444 31.489 31.823 0.183 0.000 0.648 197 V HN 0.346 nan 8.190 nan 0.000 0.447 198 L N -0.263 121.005 121.223 0.076 0.000 2.013 198 L HA -0.263 4.106 4.340 0.048 0.000 0.212 198 L C 2.595 179.357 176.870 -0.181 0.000 1.073 198 L CA 2.392 57.180 54.840 -0.086 0.000 0.753 198 L CB -0.575 41.298 42.059 -0.309 0.000 0.890 198 L HN 0.408 nan 8.230 nan 0.000 0.432 199 T N -0.251 114.171 114.554 -0.220 0.000 2.684 199 T HA -0.208 4.171 4.350 0.048 0.000 0.267 199 T C 1.841 176.363 174.700 -0.298 0.000 1.036 199 T CA 1.410 63.325 62.100 -0.308 0.000 1.148 199 T CB -0.276 68.340 68.868 -0.420 0.000 0.863 199 T HN 0.560 nan 8.240 nan 0.000 0.436 200 A N 1.445 124.126 122.820 -0.232 0.000 1.877 200 A HA -0.057 4.292 4.320 0.048 0.000 0.216 200 A C 2.354 179.848 177.584 -0.149 0.000 1.186 200 A CA 1.588 53.510 52.037 -0.193 0.000 0.620 200 A CB -0.692 18.242 19.000 -0.110 0.000 0.822 200 A HN 0.461 nan 8.150 nan 0.000 0.443 201 M N -0.882 118.668 119.600 -0.085 0.000 2.202 201 M HA -0.078 4.430 4.480 0.048 0.000 0.262 201 M C 1.714 177.977 176.300 -0.062 0.000 1.063 201 M CA 1.257 56.537 55.300 -0.033 0.000 1.097 201 M CB -0.361 32.275 32.600 0.060 0.000 1.382 201 M HN 0.352 nan 8.290 nan 0.000 0.413 202 L N -1.461 119.690 121.223 -0.121 0.000 2.554 202 L HA 0.122 4.491 4.340 0.048 0.000 0.225 202 L C 2.021 178.798 176.870 -0.155 0.000 1.104 202 L CA 0.127 54.886 54.840 -0.136 0.000 0.866 202 L CB -0.114 41.824 42.059 -0.200 0.000 1.047 202 L HN 0.207 nan 8.230 nan 0.000 0.468 203 A N -1.322 121.383 122.820 -0.193 0.000 2.242 203 A HA 0.449 4.797 4.320 0.048 0.000 0.205 203 A C 1.520 178.981 177.584 -0.204 0.000 1.353 203 A CA 0.611 52.516 52.037 -0.221 0.000 1.005 203 A CB 0.426 19.231 19.000 -0.325 0.000 1.127 203 A HN 0.296 nan 8.150 nan 0.000 0.498 204 G N -0.482 108.201 108.800 -0.196 0.000 2.176 204 G HA2 -0.206 3.782 3.960 0.048 0.000 0.252 204 G HA3 -0.206 3.782 3.960 0.048 0.000 0.252 204 G C -0.169 174.603 174.900 -0.213 0.000 1.024 204 G CA 0.760 45.746 45.100 -0.189 0.000 0.755 204 G HN 0.871 nan 8.290 nan 0.000 0.507 205 E N -1.075 118.971 120.200 -0.256 0.000 2.381 205 E HA 0.452 4.830 4.350 0.048 0.000 0.286 205 E C -1.157 175.219 176.600 -0.375 0.000 0.960 205 E CA -1.029 55.201 56.400 -0.283 0.000 0.793 205 E CB 0.960 30.483 29.700 -0.295 0.000 1.225 205 E HN 0.045 nan 8.360 nan 0.000 0.420 206 L N 5.435 126.441 121.223 -0.361 0.000 2.326 206 L HA 0.349 4.718 4.340 0.048 0.000 0.278 206 L C -1.320 175.201 176.870 -0.582 0.000 1.092 206 L CA -1.846 52.710 54.840 -0.474 0.000 0.810 206 L CB 0.729 42.558 42.059 -0.382 0.000 1.153 206 L HN 0.553 nan 8.230 nan 0.000 0.439 207 P HA -0.052 nan 4.420 nan 0.000 0.222 207 P C -0.901 176.148 177.300 -0.419 0.000 1.153 207 P CA 0.861 63.401 63.100 -0.933 0.000 0.798 207 P CB 0.231 30.970 31.700 -1.602 0.000 0.796 208 W N -2.314 118.933 121.300 -0.088 0.000 3.066 208 W HA 0.403 5.092 4.660 0.048 0.000 0.330 208 W C 0.001 176.489 176.519 -0.052 0.000 1.253 208 W CA -0.791 56.546 57.345 -0.014 0.000 1.187 208 W CB -0.435 29.081 29.460 0.095 0.000 1.434 208 W HN -0.439 nan 8.180 nan 0.000 0.572 209 D N 0.512 121.056 120.400 0.241 0.000 2.234 209 D HA -0.065 4.604 4.640 0.048 0.000 0.205 209 D C 0.336 176.730 176.300 0.157 0.000 0.962 209 D CA 1.364 55.439 54.000 0.125 0.000 0.855 209 D CB 0.397 41.246 40.800 0.082 0.000 0.951 209 D HN 0.539 nan 8.370 nan 0.000 0.500 210 Q N -1.122 118.812 119.800 0.224 0.000 2.594 210 Q HA 0.323 4.692 4.340 0.048 0.000 0.278 210 Q C -3.117 172.799 176.000 -0.139 0.000 0.961 210 Q CA -1.612 54.258 55.803 0.111 0.000 0.844 210 Q CB 1.965 30.698 28.738 -0.007 0.000 1.475 210 Q HN -0.244 nan 8.270 nan 0.000 0.389 211 P HA 0.051 nan 4.420 nan 0.000 0.219 211 P C -0.711 176.046 177.300 -0.905 0.000 1.832 211 P CA 0.171 62.512 63.100 -1.265 0.000 1.014 211 P CB -0.047 30.923 31.700 -1.216 0.000 1.939 212 S N -0.287 115.145 115.700 -0.447 0.000 2.537 212 S HA 0.332 4.831 4.470 0.048 0.000 0.301 212 S C 0.698 175.296 174.600 -0.003 0.000 1.092 212 S CA -0.671 57.415 58.200 -0.190 0.000 1.048 212 S CB 1.257 64.387 63.200 -0.116 0.000 1.053 212 S HN -0.023 nan 8.310 nan 0.000 0.501 213 D N 1.785 122.209 120.400 0.041 0.000 2.392 213 D HA -0.053 4.615 4.640 0.048 0.000 0.228 213 D C 1.414 177.740 176.300 0.045 0.000 1.003 213 D CA 1.053 55.100 54.000 0.079 0.000 0.917 213 D CB -0.220 40.611 40.800 0.051 0.000 0.890 213 D HN 0.679 nan 8.370 nan 0.000 0.532 214 S N -0.555 115.159 115.700 0.024 0.000 2.710 214 S HA 0.075 4.573 4.470 0.048 0.000 0.224 214 S C 0.437 175.061 174.600 0.040 0.000 0.948 214 S CA -0.755 57.459 58.200 0.024 0.000 0.949 214 S CB -0.471 62.734 63.200 0.009 0.000 0.778 214 S HN 0.216 nan 8.310 nan 0.000 0.498 215 C N 1.880 121.219 119.300 0.064 0.000 2.356 215 C HA 0.525 5.013 4.460 0.048 0.000 0.324 215 C C 1.442 176.509 174.990 0.129 0.000 1.167 215 C CA -0.521 58.554 59.018 0.094 0.000 1.420 215 C CB 0.578 28.372 27.740 0.090 0.000 2.036 215 C HN 0.665 nan 8.230 nan 0.000 0.435 216 Q N 2.742 122.610 119.800 0.113 0.000 2.112 216 Q HA -0.188 4.180 4.340 0.048 0.000 0.206 216 Q C 1.582 177.678 176.000 0.160 0.000 0.987 216 Q CA 2.459 58.328 55.803 0.111 0.000 0.858 216 Q CB 0.110 28.903 28.738 0.092 0.000 0.905 216 Q HN 0.885 nan 8.270 nan 0.000 0.420 217 E N -1.270 119.067 120.200 0.227 0.000 2.106 217 E HA -0.144 4.234 4.350 0.048 0.000 0.192 217 E C 1.533 178.412 176.600 0.465 0.000 0.984 217 E CA 1.095 57.701 56.400 0.345 0.000 0.806 217 E CB -0.429 29.501 29.700 0.384 0.000 0.750 217 E HN 0.466 nan 8.360 nan 0.000 0.458 218 Y N 1.136 121.534 120.300 0.163 0.000 2.200 218 Y HA -0.177 4.402 4.550 0.048 0.000 0.290 218 Y C 2.137 178.045 175.900 0.014 0.000 1.137 218 Y CA 1.464 59.477 58.100 -0.146 0.000 1.163 218 Y CB -0.240 37.911 38.460 -0.516 0.000 0.988 218 Y HN -0.034 nan 8.280 nan 0.000 0.518 219 S N 0.082 115.767 115.700 -0.026 0.000 2.382 219 S HA -0.184 4.314 4.470 0.048 0.000 0.228 219 S C 1.542 176.103 174.600 -0.065 0.000 1.027 219 S CA 1.368 59.513 58.200 -0.092 0.000 0.991 219 S CB -0.387 62.805 63.200 -0.013 0.000 0.823 219 S HN 0.500 nan 8.310 nan 0.000 0.469 220 D N 0.654 121.084 120.400 0.049 0.000 2.117 220 D HA -0.118 4.551 4.640 0.048 0.000 0.197 220 D C 1.480 177.824 176.300 0.075 0.000 0.987 220 D CA 0.758 54.801 54.000 0.071 0.000 0.829 220 D CB -0.345 40.541 40.800 0.143 0.000 0.961 220 D HN 0.561 nan 8.370 nan 0.000 0.460 221 W N 2.076 123.358 121.300 -0.030 0.000 2.358 221 W HA -0.154 4.535 4.660 0.048 0.000 0.303 221 W C 1.584 177.947 176.519 -0.260 0.000 1.208 221 W CA 0.977 58.244 57.345 -0.130 0.000 1.274 221 W CB 0.015 29.538 29.460 0.104 0.000 1.138 221 W HN -0.028 nan 8.180 nan 0.000 0.515 222 K N 0.403 120.551 120.400 -0.421 0.000 2.148 222 K HA -0.178 4.171 4.320 0.048 0.000 0.204 222 K C 1.637 178.024 176.600 -0.354 0.000 1.050 222 K CA 1.512 57.508 56.287 -0.484 0.000 0.942 222 K CB -0.348 31.897 32.500 -0.425 0.000 0.724 222 K HN 0.129 nan 8.250 nan 0.000 0.446 223 E N 0.674 120.725 120.200 -0.247 0.000 2.511 223 E HA -0.052 4.327 4.350 0.048 0.000 0.196 223 E C -0.323 176.158 176.600 -0.198 0.000 1.066 223 E CA 0.276 56.571 56.400 -0.175 0.000 0.871 223 E CB 0.096 29.742 29.700 -0.091 0.000 0.863 223 E HN 0.099 nan 8.360 nan 0.000 0.520 224 K N -0.171 120.041 120.400 -0.314 0.000 3.379 224 K HA -0.164 4.184 4.320 0.048 0.000 0.300 224 K C -0.847 175.634 176.600 -0.198 0.000 1.302 224 K CA 0.467 56.561 56.287 -0.321 0.000 0.877 224 K CB -0.967 31.372 32.500 -0.270 0.000 1.343 224 K HN 0.054 nan 8.250 nan 0.000 0.488 225 K N 1.002 121.277 120.400 -0.208 0.000 2.480 225 K HA 0.038 4.387 4.320 0.048 0.000 0.241 225 K C 1.060 177.418 176.600 -0.403 0.000 1.261 225 K CA 0.658 56.694 56.287 -0.418 0.000 1.193 225 K CB 0.038 32.237 32.500 -0.502 0.000 1.598 225 K HN 0.278 nan 8.250 nan 0.000 0.278 226 T N -2.536 111.928 114.554 -0.150 0.000 3.113 226 T HA -0.145 4.233 4.350 0.048 0.000 0.263 226 T C 1.716 176.508 174.700 0.154 0.000 1.143 226 T CA 0.350 62.501 62.100 0.084 0.000 1.090 226 T CB -0.585 68.349 68.868 0.110 0.000 0.922 226 T HN 0.561 nan 8.240 nan 0.000 0.521 227 Y N 1.246 121.645 120.300 0.165 0.000 2.574 227 Y HA 0.424 5.003 4.550 0.048 0.000 0.294 227 Y C 0.592 176.572 175.900 0.133 0.000 1.142 227 Y CA -0.931 57.244 58.100 0.125 0.000 1.314 227 Y CB -1.073 37.434 38.460 0.077 0.000 0.991 227 Y HN 0.177 nan 8.280 nan 0.000 0.555 228 L N 0.921 122.129 121.223 -0.024 0.000 2.431 228 L HA 0.265 4.634 4.340 0.048 0.000 0.260 228 L C 0.279 177.181 176.870 0.053 0.000 1.098 228 L CA -0.998 53.877 54.840 0.058 0.000 0.800 228 L CB 0.296 42.355 42.059 0.000 0.000 1.210 228 L HN 0.059 nan 8.230 nan 0.000 0.465 229 N N 1.413 120.089 118.700 -0.041 0.000 2.503 229 N HA 0.162 4.931 4.740 0.048 0.000 0.267 229 N C -1.797 173.468 175.510 -0.408 0.000 1.214 229 N CA -1.092 51.842 53.050 -0.193 0.000 0.959 229 N CB 1.087 39.479 38.487 -0.158 0.000 1.142 229 N HN 0.382 nan 8.380 nan 0.000 0.455 230 P HA 0.054 nan 4.420 nan 0.000 0.245 230 P C 0.702 177.653 177.300 -0.582 0.000 1.206 230 P CA 0.534 63.196 63.100 -0.730 0.000 0.781 230 P CB 0.076 31.235 31.700 -0.902 0.000 0.994 231 W N 2.677 123.910 121.300 -0.112 0.000 2.392 231 W HA -0.098 4.591 4.660 0.048 0.000 0.279 231 W C 2.327 178.817 176.519 -0.048 0.000 1.225 231 W CA 0.903 58.199 57.345 -0.082 0.000 1.233 231 W CB -0.740 28.732 29.460 0.019 0.000 1.122 231 W HN 0.070 nan 8.180 nan 0.000 0.561 232 K N 1.149 121.619 120.400 0.116 0.000 2.217 232 K HA -0.013 4.336 4.320 0.048 0.000 0.202 232 K C 1.471 178.091 176.600 0.033 0.000 1.051 232 K CA 1.102 57.450 56.287 0.101 0.000 0.952 232 K CB -0.455 32.107 32.500 0.103 0.000 0.736 232 K HN 0.054 nan 8.250 nan 0.000 0.453 233 K N 0.619 121.001 120.400 -0.030 0.000 2.515 233 K HA 0.047 4.396 4.320 0.048 0.000 0.196 233 K C 1.651 178.220 176.600 -0.052 0.000 1.038 233 K CA 0.694 56.948 56.287 -0.054 0.000 0.967 233 K CB -0.021 32.415 32.500 -0.106 0.000 0.780 233 K HN 0.264 nan 8.250 nan 0.000 0.483 234 I N -0.086 120.465 120.570 -0.031 0.000 2.499 234 I HA -0.037 4.162 4.170 0.048 0.000 0.243 234 I C -0.242 175.839 176.117 -0.059 0.000 1.085 234 I CA 0.230 61.494 61.300 -0.060 0.000 1.422 234 I CB 0.231 38.199 38.000 -0.054 0.000 1.165 234 I HN 0.161 nan 8.210 nan 0.000 0.440 235 D N -0.991 119.399 120.400 -0.017 0.000 10.326 235 D HA -0.152 4.517 4.640 0.048 0.000 0.284 235 D C 0.833 177.109 176.300 -0.040 0.000 2.932 235 D CA 0.608 54.595 54.000 -0.022 0.000 2.784 235 D CB 0.135 40.918 40.800 -0.028 0.000 1.095 235 D HN 0.241 nan 8.370 nan 0.000 0.831 236 S N 2.458 118.161 115.700 0.006 0.000 2.387 236 S HA 0.036 4.535 4.470 0.048 0.000 0.226 236 S C 2.200 176.808 174.600 0.015 0.000 1.026 236 S CA 1.394 59.611 58.200 0.027 0.000 0.972 236 S CB -0.221 63.005 63.200 0.043 0.000 0.814 236 S HN 0.781 nan 8.310 nan 0.000 0.477 237 A N 3.732 126.568 122.820 0.026 0.000 1.841 237 A HA 0.034 4.383 4.320 0.048 0.000 0.216 237 A C 0.458 177.954 177.584 -0.147 0.000 1.199 237 A CA 1.681 53.759 52.037 0.069 0.000 0.621 237 A CB -1.857 17.302 19.000 0.264 0.000 0.835 237 A HN 0.604 nan 8.150 nan 0.000 0.445 238 P HA -0.139 nan 4.420 nan 0.000 0.217 238 P C 1.759 178.786 177.300 -0.454 0.000 1.150 238 P CA 0.864 63.338 63.100 -1.044 0.000 0.832 238 P CB -0.191 30.603 31.700 -1.510 0.000 0.787 239 L N -0.712 120.367 121.223 -0.240 0.000 2.083 239 L HA -0.155 4.213 4.340 0.048 0.000 0.209 239 L C 2.460 179.353 176.870 0.039 0.000 1.083 239 L CA 1.632 56.429 54.840 -0.072 0.000 0.752 239 L CB -0.743 41.340 42.059 0.040 0.000 0.899 239 L HN -0.039 nan 8.230 nan 0.000 0.433 240 A N -0.392 122.471 122.820 0.072 0.000 1.930 240 A HA -0.227 4.121 4.320 0.048 0.000 0.217 240 A C 2.087 179.744 177.584 0.122 0.000 1.175 240 A CA 1.523 53.649 52.037 0.149 0.000 0.627 240 A CB -0.557 18.500 19.000 0.094 0.000 0.815 240 A HN 0.418 nan 8.150 nan 0.000 0.443 241 L N -0.163 121.093 121.223 0.054 0.000 2.027 241 L HA -0.063 4.305 4.340 0.048 0.000 0.206 241 L C 2.182 179.064 176.870 0.022 0.000 1.074 241 L CA 1.675 56.553 54.840 0.063 0.000 0.745 241 L CB -0.588 41.515 42.059 0.073 0.000 0.898 241 L HN 0.369 nan 8.230 nan 0.000 0.433 242 L N -0.895 120.285 121.223 -0.072 0.000 2.127 242 L HA -0.279 4.089 4.340 0.048 0.000 0.211 242 L C 2.457 179.337 176.870 0.016 0.000 1.089 242 L CA 1.482 56.258 54.840 -0.107 0.000 0.757 242 L CB -0.778 41.159 42.059 -0.203 0.000 0.899 242 L HN 0.435 nan 8.230 nan 0.000 0.434 243 H N -0.289 118.856 119.070 0.125 0.000 2.456 243 H HA -0.121 4.464 4.556 0.048 0.000 0.296 243 H C 2.112 177.488 175.328 0.079 0.000 1.079 243 H CA 1.243 57.356 56.048 0.109 0.000 1.322 243 H CB 0.217 29.956 29.762 -0.038 0.000 1.388 243 H HN 0.257 nan 8.280 nan 0.000 0.538 244 K N -0.204 120.303 120.400 0.178 0.000 2.211 244 K HA 0.048 4.396 4.320 0.048 0.000 0.201 244 K C 1.803 178.486 176.600 0.139 0.000 1.052 244 K CA 0.651 57.021 56.287 0.138 0.000 0.973 244 K CB 0.452 33.022 32.500 0.116 0.000 0.766 244 K HN 0.263 nan 8.250 nan 0.000 0.466 245 I N 1.242 121.880 120.570 0.113 0.000 2.233 245 I HA -0.176 4.022 4.170 0.048 0.000 0.243 245 I C 1.246 177.394 176.117 0.051 0.000 1.093 245 I CA 1.035 62.390 61.300 0.091 0.000 1.380 245 I CB -0.059 37.967 38.000 0.043 0.000 1.067 245 I HN 0.033 nan 8.210 nan 0.000 0.413 246 L N 2.277 123.488 121.223 -0.020 0.000 2.873 246 L HA 0.181 4.549 4.340 0.048 0.000 0.236 246 L C -0.436 176.652 176.870 0.363 0.000 1.375 246 L CA -0.335 54.398 54.840 -0.178 0.000 1.239 246 L CB -0.201 41.674 42.059 -0.307 0.000 1.603 246 L HN -0.028 nan 8.230 nan 0.000 0.430 247 V N 0.522 120.685 119.914 0.415 0.000 2.407 247 V HA 0.027 4.176 4.120 0.048 0.000 0.278 247 V C 1.321 177.718 176.094 0.505 0.000 1.037 247 V CA -0.247 62.279 62.300 0.377 0.000 0.900 247 V CB 1.893 33.857 31.823 0.236 0.000 0.983 247 V HN 0.531 nan 8.190 nan 0.000 0.459 248 E N 4.504 124.943 120.200 0.398 0.000 2.110 248 E HA -0.178 4.201 4.350 0.048 0.000 0.193 248 E C 1.105 177.812 176.600 0.178 0.000 0.988 248 E CA 0.792 57.396 56.400 0.339 0.000 0.804 248 E CB 0.107 29.954 29.700 0.246 0.000 0.745 248 E HN 0.702 nan 8.360 nan 0.000 0.458 249 N N 0.851 119.642 118.700 0.152 0.000 2.411 249 N HA 0.030 4.799 4.740 0.048 0.000 0.259 249 N C -1.859 173.727 175.510 0.128 0.000 1.103 249 N CA -1.944 51.169 53.050 0.105 0.000 0.954 249 N CB 1.437 39.973 38.487 0.081 0.000 1.085 249 N HN 0.027 nan 8.380 nan 0.000 0.485 250 P HA -0.016 nan 4.420 nan 0.000 0.222 250 P C 0.791 178.157 177.300 0.110 0.000 1.153 250 P CA 0.692 63.871 63.100 0.132 0.000 0.798 250 P CB 0.375 32.147 31.700 0.120 0.000 0.796 251 S N 0.355 116.112 115.700 0.094 0.000 2.423 251 S HA -0.020 4.479 4.470 0.048 0.000 0.231 251 S C 2.043 176.678 174.600 0.058 0.000 1.014 251 S CA 1.284 59.523 58.200 0.065 0.000 0.965 251 S CB -0.601 62.638 63.200 0.065 0.000 0.785 251 S HN 0.232 nan 8.310 nan 0.000 0.495 252 A N 0.868 123.734 122.820 0.075 0.000 2.220 252 A HA 0.245 4.594 4.320 0.048 0.000 0.211 252 A C 1.058 178.697 177.584 0.093 0.000 1.176 252 A CA -0.253 51.827 52.037 0.071 0.000 0.834 252 A CB -0.084 18.956 19.000 0.066 0.000 0.868 252 A HN 0.348 nan 8.150 nan 0.000 0.488 253 R N 0.422 120.996 120.500 0.123 0.000 2.623 253 R HA 0.264 4.633 4.340 0.048 0.000 0.271 253 R C 0.015 176.386 176.300 0.119 0.000 1.043 253 R CA -0.237 55.956 56.100 0.154 0.000 1.083 253 R CB 0.178 30.606 30.300 0.214 0.000 0.974 253 R HN 0.428 nan 8.270 nan 0.000 0.436 254 I N 3.213 123.855 120.570 0.121 0.000 2.813 254 I HA -0.056 4.143 4.170 0.048 0.000 0.287 254 I C 0.335 176.514 176.117 0.103 0.000 1.196 254 I CA 0.571 61.931 61.300 0.101 0.000 1.421 254 I CB 0.771 38.835 38.000 0.106 0.000 1.365 254 I HN 0.842 nan 8.210 nan 0.000 0.591 255 T N 3.961 118.561 114.554 0.078 0.000 2.923 255 T HA 0.396 4.775 4.350 0.048 0.000 0.281 255 T C 1.276 176.016 174.700 0.068 0.000 0.995 255 T CA -0.710 61.434 62.100 0.075 0.000 0.985 255 T CB 1.413 70.313 68.868 0.053 0.000 1.114 255 T HN 0.540 nan 8.240 nan 0.000 0.548 256 I N 0.992 121.605 120.570 0.071 0.000 2.142 256 I HA -0.036 4.163 4.170 0.048 0.000 0.240 256 I C -0.720 175.395 176.117 -0.004 0.000 1.078 256 I CA 0.947 62.270 61.300 0.039 0.000 1.343 256 I CB -1.211 36.820 38.000 0.051 0.000 1.046 256 I HN 0.514 nan 8.210 nan 0.000 0.405 257 P HA -0.175 nan 4.420 nan 0.000 0.217 257 P C 0.903 178.191 177.300 -0.020 0.000 1.148 257 P CA 1.551 64.650 63.100 -0.003 0.000 0.828 257 P CB -0.024 31.686 31.700 0.017 0.000 0.783 258 D N -1.554 118.844 120.400 -0.004 0.000 2.249 258 D HA 0.027 4.696 4.640 0.048 0.000 0.205 258 D C 1.927 178.218 176.300 -0.015 0.000 0.962 258 D CA 0.464 54.465 54.000 0.001 0.000 0.860 258 D CB -0.474 40.342 40.800 0.028 0.000 0.955 258 D HN 0.162 nan 8.370 nan 0.000 0.505 259 I N 0.856 121.409 120.570 -0.028 0.000 2.335 259 I HA -0.244 3.954 4.170 0.048 0.000 0.251 259 I C 2.068 177.986 176.117 -0.332 0.000 1.129 259 I CA 1.106 62.374 61.300 -0.054 0.000 1.402 259 I CB -0.038 37.975 38.000 0.021 0.000 1.069 259 I HN -0.092 nan 8.210 nan 0.000 0.424 260 K N 0.591 120.760 120.400 -0.386 0.000 2.439 260 K HA -0.098 4.251 4.320 0.048 0.000 0.197 260 K C 1.555 178.058 176.600 -0.162 0.000 1.041 260 K CA 0.776 56.755 56.287 -0.512 0.000 0.970 260 K CB 0.066 32.428 32.500 -0.229 0.000 0.773 260 K HN 0.312 nan 8.250 nan 0.000 0.479 261 K N 0.647 121.006 120.400 -0.068 0.000 2.358 261 K HA 0.007 4.356 4.320 0.048 0.000 0.197 261 K C -0.079 176.564 176.600 0.072 0.000 1.025 261 K CA -0.133 56.168 56.287 0.023 0.000 1.104 261 K CB 0.333 32.846 32.500 0.022 0.000 0.855 261 K HN 0.079 nan 8.250 nan 0.000 0.531 262 D N 0.887 121.341 120.400 0.090 0.000 2.399 262 D HA -0.030 4.639 4.640 0.048 0.000 0.241 262 D C 1.148 177.584 176.300 0.227 0.000 1.133 262 D CA 0.133 54.236 54.000 0.171 0.000 0.890 262 D CB 1.005 41.946 40.800 0.235 0.000 1.201 262 D HN -0.063 nan 8.370 nan 0.000 0.432 263 R N 2.706 123.330 120.500 0.206 0.000 2.062 263 R HA -0.125 4.244 4.340 0.048 0.000 0.231 263 R C 1.783 178.226 176.300 0.238 0.000 1.136 263 R CA 1.299 57.513 56.100 0.190 0.000 0.948 263 R CB -0.412 29.981 30.300 0.155 0.000 0.845 263 R HN 0.766 nan 8.270 nan 0.000 0.430 264 W N 0.448 121.818 121.300 0.117 0.000 2.358 264 W HA -0.264 4.424 4.660 0.047 0.000 0.303 264 W C 1.854 178.460 176.519 0.145 0.000 1.208 264 W CA 1.740 59.143 57.345 0.097 0.000 1.274 264 W CB -0.710 28.784 29.460 0.056 0.000 1.138 264 W HN 0.207 nan 8.180 nan 0.000 0.515 265 Y N 1.517 121.906 120.300 0.149 0.000 2.193 265 Y HA -0.300 4.279 4.550 0.047 0.000 0.285 265 Y C 1.946 177.865 175.900 0.032 0.000 1.166 265 Y CA 2.481 60.615 58.100 0.057 0.000 1.181 265 Y CB -0.617 38.011 38.460 0.281 0.000 0.976 265 Y HN -0.044 nan 8.280 nan 0.000 0.520 266 N N 0.414 119.226 118.700 0.188 0.000 2.280 266 N HA -0.016 4.752 4.740 0.048 0.000 0.192 266 N C -0.135 175.355 175.510 -0.032 0.000 1.109 266 N CA 0.141 53.241 53.050 0.083 0.000 0.855 266 N CB 0.097 38.669 38.487 0.142 0.000 0.974 266 N HN 0.259 nan 8.380 nan 0.000 0.482 267 K N 2.785 123.114 120.400 -0.118 0.000 2.378 267 K HA 0.154 4.503 4.320 0.048 0.000 0.288 267 K C -2.496 174.015 176.600 -0.149 0.000 1.057 267 K CA -1.402 54.815 56.287 -0.117 0.000 0.971 267 K CB 0.694 33.124 32.500 -0.115 0.000 0.975 267 K HN -0.135 nan 8.250 nan 0.000 0.475 268 P HA 0.045 nan 4.420 nan 0.000 0.271 268 P C -0.365 176.889 177.300 -0.077 0.000 1.216 268 P CA 0.003 63.055 63.100 -0.079 0.000 0.771 268 P CB 0.822 32.494 31.700 -0.047 0.000 0.864 269 L N 0.785 121.956 121.223 -0.087 0.000 2.877 269 L HA 0.278 4.647 4.340 0.048 0.000 0.275 269 L C 0.726 177.558 176.870 -0.064 0.000 1.027 269 L CA 0.073 54.868 54.840 -0.074 0.000 1.135 269 L CB 0.175 42.169 42.059 -0.108 0.000 2.080 269 L HN 0.238 nan 8.230 nan 0.000 0.560 270 K N 1.574 121.929 120.400 -0.076 0.000 2.376 270 K HA 0.390 4.739 4.320 0.048 0.000 0.257 270 K C -0.440 176.126 176.600 -0.056 0.000 0.939 270 K CA -0.609 55.637 56.287 -0.070 0.000 0.809 270 K CB 1.633 34.076 32.500 -0.095 0.000 1.121 270 K HN -0.183 nan 8.250 nan 0.000 0.425 271 K N 0.000 120.373 120.400 -0.046 0.000 2.780 271 K HA 0.000 4.349 4.320 0.048 0.000 0.191 271 K CA 0.000 56.265 56.287 -0.036 0.000 0.838 271 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 271 K HN 0.000 nan 8.250 nan 0.000 0.543