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 1ryt_1_A DATA FIRST_RESID 2 DATA SEQUENCE KSLKGSRTEK NILTAFAGES QARNRYNYFG GQAKKDGFVQ ISDIFAETAD DATA SEQUENCE QEREHAKRLF KFLEGGDLEI VAAFPAGIIA DTHANLIASA AGEHHEYTEM DATA SEQUENCE YPSFARIARE EGYEEIARVF ASIAVAEEFH EKRFLDFARN IKEGRVFLRE DATA SEQUENCE QATKWRCRNC GYVHEGTGAP ELCPACAHPK AHFELLGINW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.715 176.600 0.192 0.000 0.988 2 K CA 0.000 56.353 56.287 0.110 0.000 0.838 2 K CB 0.000 32.522 32.500 0.036 0.000 1.064 3 S N -0.250 115.530 115.700 0.133 0.000 2.562 3 S HA 0.110 4.591 4.470 0.018 0.000 0.281 3 S C 0.511 175.192 174.600 0.135 0.000 1.333 3 S CA -0.605 57.653 58.200 0.097 0.000 1.052 3 S CB 0.403 63.638 63.200 0.057 0.000 0.884 3 S HN 0.527 nan 8.310 nan 0.000 0.506 4 L N 4.468 125.691 121.223 0.000 0.000 2.307 4 L HA 0.366 4.717 4.340 0.018 0.000 0.211 4 L C 0.760 177.585 176.870 -0.074 0.000 1.099 4 L CA 1.091 55.842 54.840 -0.148 0.000 0.816 4 L CB -0.404 41.502 42.059 -0.255 0.000 0.952 4 L HN 0.625 nan 8.230 nan 0.000 0.455 5 K N 0.701 121.083 120.400 -0.030 0.000 2.472 5 K HA 0.323 4.654 4.320 0.018 0.000 0.280 5 K C 0.706 177.310 176.600 0.006 0.000 1.028 5 K CA 0.776 57.051 56.287 -0.019 0.000 1.045 5 K CB -0.368 32.124 32.500 -0.013 0.000 0.902 5 K HN 0.352 nan 8.250 nan 0.000 0.478 6 G N 2.052 110.851 108.800 -0.001 0.000 2.368 6 G HA2 -0.227 3.744 3.960 0.018 0.000 0.290 6 G HA3 -0.227 3.744 3.960 0.018 0.000 0.290 6 G C -0.345 174.574 174.900 0.032 0.000 1.098 6 G CA 0.251 45.358 45.100 0.013 0.000 1.073 6 G HN 0.705 nan 8.290 nan 0.000 0.511 7 S N -1.222 114.492 115.700 0.023 0.000 2.579 7 S HA 0.729 5.210 4.470 0.018 0.000 0.272 7 S C 1.092 175.701 174.600 0.014 0.000 1.141 7 S CA -0.619 57.616 58.200 0.058 0.000 0.843 7 S CB 1.712 64.997 63.200 0.141 0.000 1.122 7 S HN 0.242 nan 8.310 nan 0.000 0.468 8 R N 0.711 121.227 120.500 0.027 0.000 2.120 8 R HA -0.037 4.314 4.340 0.018 0.000 0.234 8 R C 1.708 177.967 176.300 -0.068 0.000 1.123 8 R CA 1.813 57.904 56.100 -0.015 0.000 0.975 8 R CB -1.224 29.077 30.300 0.002 0.000 0.866 8 R HN 0.801 nan 8.270 nan 0.000 0.446 9 T N 1.221 115.755 114.554 -0.034 0.000 2.720 9 T HA -0.186 4.175 4.350 0.018 0.000 0.268 9 T C 1.724 176.338 174.700 -0.144 0.000 1.037 9 T CA 1.528 63.580 62.100 -0.080 0.000 1.144 9 T CB -0.099 68.727 68.868 -0.069 0.000 0.864 9 T HN 0.435 nan 8.240 nan 0.000 0.444 10 E N 0.728 120.835 120.200 -0.155 0.000 2.051 10 E HA -0.212 4.149 4.350 0.018 0.000 0.192 10 E C 2.009 178.558 176.600 -0.085 0.000 0.991 10 E CA 1.216 57.535 56.400 -0.134 0.000 0.799 10 E CB 0.039 29.672 29.700 -0.112 0.000 0.748 10 E HN 0.228 nan 8.360 nan 0.000 0.449 11 K N 0.785 121.134 120.400 -0.084 0.000 2.148 11 K HA -0.067 4.264 4.320 0.018 0.000 0.204 11 K C 1.795 178.316 176.600 -0.132 0.000 1.050 11 K CA 1.192 57.438 56.287 -0.069 0.000 0.942 11 K CB -0.104 32.363 32.500 -0.055 0.000 0.724 11 K HN 0.129 nan 8.250 nan 0.000 0.446 12 N N 0.487 119.016 118.700 -0.285 0.000 2.188 12 N HA -0.066 4.685 4.740 0.018 0.000 0.184 12 N C 1.686 176.991 175.510 -0.342 0.000 1.018 12 N CA 1.025 53.653 53.050 -0.704 0.000 0.858 12 N CB -0.099 37.674 38.487 -1.190 0.000 0.989 12 N HN 0.174 nan 8.380 nan 0.000 0.426 13 I N 0.680 121.249 120.570 -0.002 0.000 2.252 13 I HA -0.194 3.987 4.170 0.018 0.000 0.245 13 I C 2.270 178.546 176.117 0.265 0.000 1.102 13 I CA 0.695 62.142 61.300 0.246 0.000 1.385 13 I CB -0.123 37.965 38.000 0.146 0.000 1.064 13 I HN 0.115 nan 8.210 nan 0.000 0.414 14 L N 0.291 121.616 121.223 0.169 0.000 2.093 14 L HA -0.205 4.146 4.340 0.018 0.000 0.208 14 L C 2.576 179.633 176.870 0.313 0.000 1.085 14 L CA 1.650 56.642 54.840 0.254 0.000 0.755 14 L CB -0.404 41.751 42.059 0.161 0.000 0.904 14 L HN 0.293 nan 8.230 nan 0.000 0.435 15 T N -0.215 114.471 114.554 0.220 0.000 2.746 15 T HA -0.145 4.216 4.350 0.018 0.000 0.267 15 T C 1.876 176.790 174.700 0.356 0.000 1.039 15 T CA 1.245 63.512 62.100 0.278 0.000 1.142 15 T CB -0.215 68.777 68.868 0.207 0.000 0.866 15 T HN 0.500 nan 8.240 nan 0.000 0.444 16 A N 1.111 124.166 122.820 0.391 0.000 1.898 16 A HA -0.011 4.320 4.320 0.018 0.000 0.216 16 A C 2.009 179.830 177.584 0.395 0.000 1.181 16 A CA 1.282 53.569 52.037 0.416 0.000 0.620 16 A CB -0.973 18.368 19.000 0.569 0.000 0.819 16 A HN 0.473 nan 8.150 nan 0.000 0.442 17 F N 1.165 121.291 119.950 0.294 0.000 2.126 17 F HA -0.104 4.433 4.527 0.017 0.000 0.299 17 F C 2.443 178.339 175.800 0.159 0.000 1.096 17 F CA 1.161 59.309 58.000 0.246 0.000 1.255 17 F CB -0.472 38.691 39.000 0.272 0.000 0.997 17 F HN 0.241 nan 8.300 nan 0.000 0.479 18 A N 0.125 122.964 122.820 0.031 0.000 1.898 18 A HA 0.026 4.357 4.320 0.018 0.000 0.216 18 A C 2.495 179.953 177.584 -0.209 0.000 1.181 18 A CA 1.509 53.456 52.037 -0.150 0.000 0.620 18 A CB -1.735 17.282 19.000 0.028 0.000 0.819 18 A HN 0.495 nan 8.150 nan 0.000 0.442 19 G N -0.520 108.321 108.800 0.067 0.000 2.402 19 G HA2 -0.148 3.823 3.960 0.018 0.000 0.216 19 G HA3 -0.148 3.823 3.960 0.018 0.000 0.216 19 G C 1.367 176.265 174.900 -0.003 0.000 1.162 19 G CA 0.855 46.026 45.100 0.118 0.000 0.777 19 G HN 0.468 nan 8.290 nan 0.000 0.539 20 E N 1.144 121.364 120.200 0.032 0.000 2.153 20 E HA -0.074 4.287 4.350 0.018 0.000 0.194 20 E C 2.855 179.369 176.600 -0.143 0.000 0.988 20 E CA 0.959 57.381 56.400 0.037 0.000 0.811 20 E CB -0.298 29.514 29.700 0.185 0.000 0.746 20 E HN 0.348 nan 8.360 nan 0.000 0.466 21 S N 1.301 116.808 115.700 -0.321 0.000 2.368 21 S HA -0.159 4.322 4.470 0.018 0.000 0.224 21 S C 1.987 176.387 174.600 -0.333 0.000 1.029 21 S CA 1.014 58.971 58.200 -0.405 0.000 0.988 21 S CB -0.131 62.698 63.200 -0.618 0.000 0.838 21 S HN 0.310 nan 8.310 nan 0.000 0.462 22 Q N 0.602 120.202 119.800 -0.334 0.000 2.167 22 Q HA 0.055 4.406 4.340 0.018 0.000 0.202 22 Q C 2.456 178.227 176.000 -0.380 0.000 0.970 22 Q CA 1.145 56.747 55.803 -0.335 0.000 0.855 22 Q CB -0.316 28.217 28.738 -0.343 0.000 0.911 22 Q HN 0.586 nan 8.270 nan 0.000 0.438 23 A N 1.363 123.967 122.820 -0.360 0.000 1.933 23 A HA -0.219 4.112 4.320 0.018 0.000 0.218 23 A C 2.021 179.184 177.584 -0.702 0.000 1.175 23 A CA 1.448 53.130 52.037 -0.592 0.000 0.628 23 A CB -0.505 18.264 19.000 -0.384 0.000 0.814 23 A HN 0.243 nan 8.150 nan 0.000 0.444 24 R N -0.082 120.192 120.500 -0.376 0.000 2.091 24 R HA -0.170 4.181 4.340 0.018 0.000 0.238 24 R C 1.901 177.964 176.300 -0.395 0.000 1.136 24 R CA 1.956 57.903 56.100 -0.256 0.000 0.959 24 R CB -0.435 29.762 30.300 -0.171 0.000 0.856 24 R HN 0.726 nan 8.270 nan 0.000 0.437 25 N N -0.413 117.971 118.700 -0.526 0.000 2.109 25 N HA -0.096 4.655 4.740 0.018 0.000 0.188 25 N C 1.880 176.624 175.510 -1.276 0.000 1.034 25 N CA 0.978 53.523 53.050 -0.842 0.000 0.846 25 N CB 0.034 38.142 38.487 -0.632 0.000 1.010 25 N HN 0.179 nan 8.380 nan 0.000 0.425 26 R N 0.096 120.017 120.500 -0.965 0.000 2.096 26 R HA -0.176 4.175 4.340 0.018 0.000 0.240 26 R C 1.779 177.394 176.300 -1.141 0.000 1.139 26 R CA 1.422 56.862 56.100 -1.100 0.000 0.952 26 R CB -0.526 29.197 30.300 -0.962 0.000 0.854 26 R HN 0.366 nan 8.270 nan 0.000 0.436 27 Y N 0.732 120.663 120.300 -0.616 0.000 2.224 27 Y HA -0.152 4.406 4.550 0.013 0.000 0.289 27 Y C 1.889 177.607 175.900 -0.303 0.000 1.146 27 Y CA 0.827 58.747 58.100 -0.300 0.000 1.182 27 Y CB -0.858 37.640 38.460 0.064 0.000 0.983 27 Y HN 0.171 nan 8.280 nan 0.000 0.524 28 N N -1.310 117.246 118.700 -0.239 0.000 2.188 28 N HA -0.185 4.567 4.740 0.018 0.000 0.184 28 N C 1.401 176.852 175.510 -0.098 0.000 1.018 28 N CA 1.081 54.034 53.050 -0.161 0.000 0.858 28 N CB -0.288 38.075 38.487 -0.207 0.000 0.989 28 N HN 0.164 nan 8.380 nan 0.000 0.426 29 Y N -0.022 120.151 120.300 -0.213 0.000 2.200 29 Y HA -0.070 4.490 4.550 0.016 0.000 0.290 29 Y C 1.829 177.678 175.900 -0.085 0.000 1.137 29 Y CA 0.375 58.374 58.100 -0.168 0.000 1.163 29 Y CB -0.905 37.413 38.460 -0.238 0.000 0.988 29 Y HN 0.047 nan 8.280 nan 0.000 0.518 30 F N -0.051 119.758 119.950 -0.236 0.000 2.171 30 F HA -0.055 4.483 4.527 0.018 0.000 0.300 30 F C 2.544 177.969 175.800 -0.625 0.000 1.090 30 F CA 0.782 58.410 58.000 -0.620 0.000 1.293 30 F CB -1.525 36.710 39.000 -1.276 0.000 1.013 30 F HN 0.061 nan 8.300 nan 0.000 0.486 31 G N -0.175 108.503 108.800 -0.204 0.000 2.418 31 G HA2 -0.170 3.801 3.960 0.018 0.000 0.217 31 G HA3 -0.170 3.801 3.960 0.018 0.000 0.217 31 G C 2.087 177.053 174.900 0.111 0.000 1.158 31 G CA 0.883 46.044 45.100 0.100 0.000 0.771 31 G HN 0.505 nan 8.290 nan 0.000 0.545 32 G N 0.164 109.014 108.800 0.085 0.000 2.418 32 G HA2 -0.242 3.729 3.960 0.018 0.000 0.217 32 G HA3 -0.242 3.729 3.960 0.018 0.000 0.217 32 G C 1.796 176.744 174.900 0.081 0.000 1.158 32 G CA 1.398 46.551 45.100 0.087 0.000 0.771 32 G HN 0.505 nan 8.290 nan 0.000 0.545 33 Q N 0.707 120.557 119.800 0.083 0.000 2.119 33 Q HA 0.166 4.517 4.340 0.018 0.000 0.201 33 Q C 2.633 178.700 176.000 0.111 0.000 0.972 33 Q CA 1.790 57.640 55.803 0.079 0.000 0.847 33 Q CB -0.592 28.190 28.738 0.073 0.000 0.903 33 Q HN 0.367 nan 8.270 nan 0.000 0.433 34 A N 0.261 123.178 122.820 0.161 0.000 1.902 34 A HA -0.203 4.128 4.320 0.018 0.000 0.217 34 A C 2.060 179.762 177.584 0.197 0.000 1.181 34 A CA 1.890 54.097 52.037 0.283 0.000 0.623 34 A CB -0.580 18.654 19.000 0.389 0.000 0.818 34 A HN 0.335 nan 8.150 nan 0.000 0.443 35 K N 0.256 120.734 120.400 0.131 0.000 2.057 35 K HA -0.084 4.247 4.320 0.018 0.000 0.207 35 K C 1.806 178.414 176.600 0.012 0.000 1.049 35 K CA 1.798 58.123 56.287 0.065 0.000 0.931 35 K CB -0.172 32.369 32.500 0.068 0.000 0.714 35 K HN 0.453 nan 8.250 nan 0.000 0.440 36 K N 0.019 120.433 120.400 0.024 0.000 2.439 36 K HA -0.054 4.277 4.320 0.018 0.000 0.197 36 K C 0.582 177.155 176.600 -0.044 0.000 1.041 36 K CA 0.984 57.267 56.287 -0.006 0.000 0.970 36 K CB 0.187 32.694 32.500 0.011 0.000 0.773 36 K HN 0.181 nan 8.250 nan 0.000 0.479 37 D N -0.287 120.081 120.400 -0.052 0.000 2.350 37 D HA 0.038 4.689 4.640 0.018 0.000 0.213 37 D C 0.859 176.838 176.300 -0.534 0.000 1.031 37 D CA 0.505 54.405 54.000 -0.165 0.000 0.861 37 D CB 0.762 41.591 40.800 0.048 0.000 0.926 37 D HN 0.329 nan 8.370 nan 0.000 0.520 38 G N 0.707 109.266 108.800 -0.402 0.000 2.142 38 G HA2 -0.245 3.726 3.960 0.018 0.000 0.225 38 G HA3 -0.245 3.726 3.960 0.018 0.000 0.225 38 G C -0.196 174.465 174.900 -0.398 0.000 1.015 38 G CA -0.523 44.326 45.100 -0.418 0.000 0.716 38 G HN 0.190 nan 8.290 nan 0.000 0.508 39 F N 0.409 120.440 119.950 0.135 0.000 2.453 39 F HA 0.493 5.029 4.527 0.015 0.000 0.358 39 F C 1.360 177.199 175.800 0.066 0.000 1.129 39 F CA -1.053 57.035 58.000 0.146 0.000 1.200 39 F CB 1.098 40.140 39.000 0.071 0.000 1.431 39 F HN -0.062 nan 8.300 nan 0.000 0.503 40 V N 0.903 120.916 119.914 0.164 0.000 2.427 40 V HA -0.266 3.865 4.120 0.018 0.000 0.248 40 V C 2.448 178.596 176.094 0.090 0.000 1.051 40 V CA 2.055 64.387 62.300 0.054 0.000 1.048 40 V CB -0.303 31.433 31.823 -0.145 0.000 0.666 40 V HN 0.739 nan 8.190 nan 0.000 0.456 41 Q N -0.110 119.762 119.800 0.119 0.000 2.050 41 Q HA -0.191 4.160 4.340 0.018 0.000 0.202 41 Q C 2.264 178.191 176.000 -0.123 0.000 0.980 41 Q CA 2.014 57.847 55.803 0.051 0.000 0.840 41 Q CB -0.153 28.652 28.738 0.111 0.000 0.898 41 Q HN 0.634 nan 8.270 nan 0.000 0.424 42 I N 0.316 120.754 120.570 -0.219 0.000 2.286 42 I HA -0.252 3.929 4.170 0.018 0.000 0.248 42 I C 2.627 178.683 176.117 -0.101 0.000 1.115 42 I CA 0.995 62.023 61.300 -0.452 0.000 1.392 42 I CB -0.392 37.361 38.000 -0.410 0.000 1.065 42 I HN 0.234 nan 8.210 nan 0.000 0.418 43 S N 0.909 116.673 115.700 0.108 0.000 2.359 43 S HA -0.230 4.251 4.470 0.018 0.000 0.224 43 S C 1.619 176.327 174.600 0.179 0.000 1.035 43 S CA 2.040 60.375 58.200 0.225 0.000 1.018 43 S CB -0.256 63.043 63.200 0.165 0.000 0.876 43 S HN 0.388 nan 8.310 nan 0.000 0.448 44 D N 0.587 121.041 120.400 0.090 0.000 2.219 44 D HA 0.014 4.665 4.640 0.018 0.000 0.205 44 D C 1.713 178.042 176.300 0.049 0.000 0.970 44 D CA 0.546 54.592 54.000 0.077 0.000 0.851 44 D CB -0.301 40.539 40.800 0.066 0.000 0.943 44 D HN 0.354 nan 8.370 nan 0.000 0.488 45 I N -0.095 120.454 120.570 -0.035 0.000 2.252 45 I HA -0.197 3.984 4.170 0.018 0.000 0.245 45 I C 1.792 177.889 176.117 -0.033 0.000 1.102 45 I CA 0.758 61.999 61.300 -0.099 0.000 1.385 45 I CB -0.183 37.656 38.000 -0.268 0.000 1.064 45 I HN -0.103 nan 8.210 nan 0.000 0.414 46 F N 0.562 120.540 119.950 0.047 0.000 2.102 46 F HA -0.230 4.304 4.527 0.012 0.000 0.298 46 F C 2.512 178.353 175.800 0.069 0.000 1.105 46 F CA 1.384 59.440 58.000 0.092 0.000 1.239 46 F CB -1.213 37.856 39.000 0.115 0.000 0.991 46 F HN 0.060 nan 8.300 nan 0.000 0.474 47 A N -0.616 122.364 122.820 0.265 0.000 1.902 47 A HA -0.240 4.091 4.320 0.018 0.000 0.217 47 A C 2.249 179.894 177.584 0.101 0.000 1.181 47 A CA 1.852 53.982 52.037 0.155 0.000 0.623 47 A CB -0.890 18.180 19.000 0.118 0.000 0.818 47 A HN 0.442 nan 8.150 nan 0.000 0.443 48 E N -0.671 119.571 120.200 0.070 0.000 2.077 48 E HA -0.160 4.201 4.350 0.018 0.000 0.193 48 E C 1.952 178.553 176.600 0.002 0.000 0.989 48 E CA 1.675 58.096 56.400 0.034 0.000 0.800 48 E CB -0.137 29.576 29.700 0.023 0.000 0.746 48 E HN 0.589 nan 8.360 nan 0.000 0.452 49 T N 0.777 115.302 114.554 -0.048 0.000 2.788 49 T HA -0.113 4.248 4.350 0.018 0.000 0.268 49 T C 1.902 176.642 174.700 0.067 0.000 1.044 49 T CA 1.181 63.176 62.100 -0.175 0.000 1.139 49 T CB -0.285 68.348 68.868 -0.391 0.000 0.867 49 T HN 0.306 nan 8.240 nan 0.000 0.454 50 A N 2.197 125.133 122.820 0.193 0.000 1.908 50 A HA -0.188 4.143 4.320 0.018 0.000 0.218 50 A C 2.129 179.759 177.584 0.076 0.000 1.181 50 A CA 1.834 53.992 52.037 0.202 0.000 0.627 50 A CB -0.700 18.375 19.000 0.125 0.000 0.818 50 A HN 0.339 nan 8.150 nan 0.000 0.445 51 D N -0.561 119.866 120.400 0.045 0.000 2.144 51 D HA -0.127 4.524 4.640 0.018 0.000 0.199 51 D C 2.212 178.505 176.300 -0.011 0.000 0.984 51 D CA 1.371 55.379 54.000 0.014 0.000 0.834 51 D CB -0.359 40.453 40.800 0.019 0.000 0.955 51 D HN 0.644 nan 8.370 nan 0.000 0.465 52 Q N 0.122 119.907 119.800 -0.024 0.000 2.123 52 Q HA -0.095 4.257 4.340 0.018 0.000 0.199 52 Q C 1.839 177.684 176.000 -0.259 0.000 0.966 52 Q CA 0.704 56.439 55.803 -0.113 0.000 0.845 52 Q CB 0.126 28.853 28.738 -0.018 0.000 0.907 52 Q HN 0.225 nan 8.270 nan 0.000 0.439 53 E N 0.721 120.889 120.200 -0.052 0.000 2.153 53 E HA -0.181 4.180 4.350 0.018 0.000 0.194 53 E C 1.771 178.400 176.600 0.050 0.000 0.988 53 E CA 0.738 57.175 56.400 0.063 0.000 0.811 53 E CB -0.209 29.609 29.700 0.196 0.000 0.746 53 E HN 0.293 nan 8.360 nan 0.000 0.466 54 R N 0.997 121.502 120.500 0.007 0.000 2.096 54 R HA -0.140 4.211 4.340 0.018 0.000 0.235 54 R C 1.677 178.006 176.300 0.048 0.000 1.127 54 R CA 1.179 57.287 56.100 0.013 0.000 0.968 54 R CB 0.173 30.468 30.300 -0.008 0.000 0.861 54 R HN 0.009 nan 8.270 nan 0.000 0.440 55 E N -0.376 119.829 120.200 0.009 0.000 2.158 55 E HA -0.132 4.229 4.350 0.018 0.000 0.191 55 E C 1.820 178.508 176.600 0.147 0.000 0.982 55 E CA 1.068 57.492 56.400 0.041 0.000 0.823 55 E CB -0.230 29.469 29.700 -0.002 0.000 0.766 55 E HN 0.660 nan 8.360 nan 0.000 0.468 56 H N 0.475 119.641 119.070 0.161 0.000 2.357 56 H HA 0.033 4.603 4.556 0.024 0.000 0.301 56 H C 2.092 177.572 175.328 0.252 0.000 1.082 56 H CA 0.869 57.034 56.048 0.195 0.000 1.342 56 H CB 0.174 30.081 29.762 0.241 0.000 1.389 56 H HN 0.168 nan 8.280 nan 0.000 0.511 57 A N 1.335 124.385 122.820 0.383 0.000 1.933 57 A HA -0.213 4.118 4.320 0.018 0.000 0.218 57 A C 2.168 180.029 177.584 0.463 0.000 1.175 57 A CA 1.669 53.973 52.037 0.445 0.000 0.628 57 A CB -0.391 18.754 19.000 0.242 0.000 0.814 57 A HN 0.320 nan 8.150 nan 0.000 0.444 58 K N -0.708 119.856 120.400 0.273 0.000 2.057 58 K HA -0.185 4.146 4.320 0.018 0.000 0.206 58 K C 2.295 178.979 176.600 0.141 0.000 1.050 58 K CA 1.478 57.878 56.287 0.189 0.000 0.935 58 K CB -0.129 32.432 32.500 0.102 0.000 0.715 58 K HN 0.306 nan 8.250 nan 0.000 0.439 59 R N 1.067 121.633 120.500 0.110 0.000 2.081 59 R HA -0.048 4.303 4.340 0.018 0.000 0.235 59 R C 2.123 178.364 176.300 -0.098 0.000 1.131 59 R CA 1.387 57.467 56.100 -0.032 0.000 0.960 59 R CB -0.541 29.776 30.300 0.028 0.000 0.856 59 R HN 0.229 nan 8.270 nan 0.000 0.436 60 L N -0.697 120.627 121.223 0.169 0.000 2.017 60 L HA -0.113 4.238 4.340 0.018 0.000 0.208 60 L C 2.234 179.218 176.870 0.189 0.000 1.073 60 L CA 1.349 56.367 54.840 0.297 0.000 0.745 60 L CB -0.580 41.743 42.059 0.441 0.000 0.894 60 L HN 0.175 nan 8.230 nan 0.000 0.432 61 F N 1.157 121.071 119.950 -0.061 0.000 2.126 61 F HA -0.251 4.290 4.527 0.024 0.000 0.299 61 F C 2.400 178.073 175.800 -0.212 0.000 1.096 61 F CA 1.632 59.446 58.000 -0.310 0.000 1.255 61 F CB -0.191 38.549 39.000 -0.432 0.000 0.997 61 F HN -0.113 nan 8.300 nan 0.000 0.479 62 K N -0.974 119.360 120.400 -0.109 0.000 2.442 62 K HA -0.157 4.174 4.320 0.018 0.000 0.198 62 K C 1.667 178.087 176.600 -0.300 0.000 1.044 62 K CA 0.838 56.979 56.287 -0.243 0.000 0.948 62 K CB -0.298 32.043 32.500 -0.266 0.000 0.762 62 K HN 0.254 nan 8.250 nan 0.000 0.472 63 F N 0.893 120.745 119.950 -0.164 0.000 2.387 63 F HA 0.080 4.620 4.527 0.020 0.000 0.294 63 F C 0.857 176.523 175.800 -0.223 0.000 1.093 63 F CA 0.045 57.940 58.000 -0.175 0.000 1.420 63 F CB -0.186 38.709 39.000 -0.175 0.000 1.086 63 F HN -0.163 nan 8.300 nan 0.000 0.531 64 L N 1.580 122.725 121.223 -0.130 0.000 2.490 64 L HA -0.002 4.349 4.340 0.018 0.000 0.274 64 L C 1.269 177.997 176.870 -0.237 0.000 1.201 64 L CA 0.435 55.133 54.840 -0.237 0.000 0.869 64 L CB 0.350 42.158 42.059 -0.419 0.000 1.123 64 L HN 0.298 nan 8.230 nan 0.000 0.484 65 E N 0.969 121.070 120.200 -0.166 0.000 2.641 65 E HA 0.223 4.584 4.350 0.018 0.000 0.224 65 E C 0.584 177.120 176.600 -0.105 0.000 0.951 65 E CA 0.004 56.328 56.400 -0.127 0.000 1.102 65 E CB 0.788 30.439 29.700 -0.080 0.000 1.091 65 E HN 0.680 nan 8.360 nan 0.000 0.507 66 G N 0.532 109.268 108.800 -0.108 0.000 2.990 66 G HA2 0.558 4.529 3.960 0.018 0.000 0.208 66 G HA3 0.558 4.529 3.960 0.018 0.000 0.208 66 G C 0.315 175.176 174.900 -0.064 0.000 1.334 66 G CA -0.174 44.883 45.100 -0.073 0.000 1.024 66 G HN 0.116 nan 8.290 nan 0.000 0.574 67 G N -0.925 107.853 108.800 -0.037 0.000 3.348 67 G HA2 0.381 4.352 3.960 0.018 0.000 0.180 67 G HA3 0.381 4.352 3.960 0.018 0.000 0.180 67 G C -0.704 174.192 174.900 -0.006 0.000 1.915 67 G CA -0.006 45.083 45.100 -0.019 0.000 0.937 67 G HN 0.469 nan 8.290 nan 0.000 0.564 68 D N -0.382 120.021 120.400 0.006 0.000 2.264 68 D HA 0.572 5.223 4.640 0.018 0.000 0.249 68 D C -0.776 175.535 176.300 0.019 0.000 1.070 68 D CA 0.015 54.026 54.000 0.020 0.000 0.912 68 D CB 1.987 42.801 40.800 0.024 0.000 1.193 68 D HN 0.131 nan 8.370 nan 0.000 0.427 69 L N 1.670 122.913 121.223 0.033 0.000 2.516 69 L HA 0.314 4.665 4.340 0.018 0.000 0.267 69 L C -0.814 176.086 176.870 0.050 0.000 0.957 69 L CA -0.634 54.226 54.840 0.033 0.000 0.860 69 L CB 1.950 44.024 42.059 0.026 0.000 1.265 69 L HN 0.304 nan 8.230 nan 0.000 0.403 70 E N 3.891 124.116 120.200 0.042 0.000 2.338 70 E HA 0.523 4.884 4.350 0.018 0.000 0.272 70 E C -1.082 175.554 176.600 0.058 0.000 1.029 70 E CA -0.030 56.400 56.400 0.050 0.000 0.872 70 E CB 0.895 30.618 29.700 0.038 0.000 1.015 70 E HN 0.624 nan 8.360 nan 0.000 0.417 71 I N 3.828 124.445 120.570 0.079 0.000 2.689 71 I HA 0.322 4.503 4.170 0.018 0.000 0.299 71 I C -1.265 174.904 176.117 0.087 0.000 1.059 71 I CA -1.098 60.259 61.300 0.095 0.000 1.055 71 I CB 2.198 40.292 38.000 0.157 0.000 1.243 71 I HN 0.306 nan 8.210 nan 0.000 0.425 72 V N 4.980 124.930 119.914 0.059 0.000 2.443 72 V HA 0.901 5.032 4.120 0.018 0.000 0.293 72 V C -0.395 175.686 176.094 -0.021 0.000 1.021 72 V CA -0.421 61.895 62.300 0.027 0.000 0.848 72 V CB 1.174 33.004 31.823 0.011 0.000 0.998 72 V HN 0.825 nan 8.190 nan 0.000 0.424 73 A N 3.666 126.428 122.820 -0.096 0.000 2.599 73 A HA 0.932 5.263 4.320 0.018 0.000 0.294 73 A C -0.751 176.467 177.584 -0.611 0.000 1.055 73 A CA -0.113 51.714 52.037 -0.351 0.000 0.683 73 A CB 1.522 20.258 19.000 -0.441 0.000 1.278 73 A HN 1.616 nan 8.150 nan 0.000 0.412 74 A N 0.919 123.361 122.820 -0.630 0.000 2.292 74 A HA 0.853 5.184 4.320 0.018 0.000 0.319 74 A C -1.003 176.179 177.584 -0.670 0.000 1.206 74 A CA -0.176 51.570 52.037 -0.486 0.000 0.835 74 A CB -0.084 18.767 19.000 -0.248 0.000 1.164 74 A HN 0.928 nan 8.150 nan 0.000 0.505 75 F N 1.777 121.718 119.950 -0.015 0.000 2.577 75 F HA 0.558 5.098 4.527 0.021 0.000 0.318 75 F C -1.885 173.903 175.800 -0.019 0.000 1.065 75 F CA -2.193 55.796 58.000 -0.018 0.000 0.929 75 F CB 1.355 40.346 39.000 -0.015 0.000 1.237 75 F HN 0.408 nan 8.300 nan 0.000 0.468 76 P HA 0.222 nan 4.420 nan 0.000 0.270 76 P C -0.744 176.613 177.300 0.095 0.000 1.242 76 P CA -0.158 63.003 63.100 0.101 0.000 0.768 76 P CB 0.845 32.599 31.700 0.091 0.000 0.820 77 A N 3.662 126.527 122.820 0.075 0.000 3.030 77 A HA 0.495 4.826 4.320 0.018 0.000 0.273 77 A C 1.234 178.849 177.584 0.051 0.000 1.841 77 A CA 0.518 52.591 52.037 0.060 0.000 1.479 77 A CB -1.532 17.497 19.000 0.048 0.000 1.048 77 A HN 0.966 nan 8.150 nan 0.000 0.612 78 G N 0.816 109.649 108.800 0.054 0.000 2.593 78 G HA2 0.087 4.058 3.960 0.018 0.000 0.237 78 G HA3 0.087 4.058 3.960 0.018 0.000 0.237 78 G C -0.033 174.928 174.900 0.102 0.000 1.312 78 G CA -0.480 44.657 45.100 0.063 0.000 0.896 78 G HN 1.678 nan 8.290 nan 0.000 0.574 79 I N -1.390 119.241 120.570 0.103 0.000 7.439 79 I HA -0.142 4.039 4.170 0.018 0.000 0.126 79 I C 0.185 176.436 176.117 0.224 0.000 1.840 79 I CA 0.309 61.681 61.300 0.121 0.000 2.037 79 I CB -1.266 36.780 38.000 0.076 0.000 3.653 79 I HN 0.777 nan 8.210 nan 0.000 0.169 80 I N 5.561 126.244 120.570 0.189 0.000 2.330 80 I HA 0.638 4.819 4.170 0.018 0.000 0.289 80 I C 0.780 176.941 176.117 0.074 0.000 1.001 80 I CA 0.001 61.449 61.300 0.247 0.000 1.193 80 I CB 1.601 39.719 38.000 0.197 0.000 1.345 80 I HN 0.735 nan 8.210 nan 0.000 0.461 81 A N 6.016 128.824 122.820 -0.020 0.000 3.509 81 A HA 0.515 4.846 4.320 0.018 0.000 0.188 81 A C -0.731 176.833 177.584 -0.035 0.000 1.116 81 A CA -0.597 51.423 52.037 -0.029 0.000 0.859 81 A CB 0.448 19.421 19.000 -0.046 0.000 1.471 81 A HN 0.673 nan 8.150 nan 0.000 0.606 82 D N -0.699 119.697 120.400 -0.008 0.000 2.357 82 D HA 0.104 4.755 4.640 0.018 0.000 0.242 82 D C 0.513 176.820 176.300 0.012 0.000 1.153 82 D CA 0.555 54.577 54.000 0.037 0.000 0.918 82 D CB 0.629 41.474 40.800 0.075 0.000 1.181 82 D HN 0.293 nan 8.370 nan 0.000 0.435 83 T N 0.359 114.970 114.554 0.095 0.000 2.699 83 T HA -0.275 4.086 4.350 0.018 0.000 0.268 83 T C 1.599 176.312 174.700 0.021 0.000 1.036 83 T CA 2.037 64.193 62.100 0.092 0.000 1.147 83 T CB -0.672 68.365 68.868 0.282 0.000 0.862 83 T HN 0.663 nan 8.240 nan 0.000 0.446 84 H N 1.341 120.400 119.070 -0.019 0.000 2.352 84 H HA 0.029 4.596 4.556 0.018 0.000 0.299 84 H C 2.194 177.482 175.328 -0.066 0.000 1.097 84 H CA 1.742 57.759 56.048 -0.052 0.000 1.311 84 H CB -0.498 29.246 29.762 -0.029 0.000 1.377 84 H HN 0.313 nan 8.280 nan 0.000 0.504 85 A N 0.451 123.192 122.820 -0.132 0.000 1.930 85 A HA -0.180 4.151 4.320 0.018 0.000 0.217 85 A C 2.212 179.625 177.584 -0.284 0.000 1.175 85 A CA 1.519 53.443 52.037 -0.188 0.000 0.627 85 A CB -0.367 18.588 19.000 -0.075 0.000 0.815 85 A HN 0.561 nan 8.150 nan 0.000 0.443 86 N N 0.234 118.710 118.700 -0.373 0.000 2.166 86 N HA -0.086 4.665 4.740 0.018 0.000 0.186 86 N C 1.591 176.834 175.510 -0.445 0.000 1.019 86 N CA 1.224 53.838 53.050 -0.727 0.000 0.856 86 N CB -0.480 37.347 38.487 -1.100 0.000 0.993 86 N HN 0.511 nan 8.380 nan 0.000 0.426 87 L N 0.404 121.478 121.223 -0.249 0.000 2.093 87 L HA -0.050 4.301 4.340 0.018 0.000 0.208 87 L C 1.945 178.690 176.870 -0.209 0.000 1.085 87 L CA 0.557 55.258 54.840 -0.231 0.000 0.755 87 L CB -0.198 41.762 42.059 -0.165 0.000 0.904 87 L HN 0.100 nan 8.230 nan 0.000 0.435 88 I N 0.057 120.477 120.570 -0.250 0.000 2.353 88 I HA -0.196 3.985 4.170 0.018 0.000 0.248 88 I C 2.753 178.825 176.117 -0.075 0.000 1.119 88 I CA 1.464 62.660 61.300 -0.174 0.000 1.417 88 I CB -1.319 36.537 38.000 -0.240 0.000 1.078 88 I HN 0.167 nan 8.210 nan 0.000 0.421 89 A N 0.172 122.939 122.820 -0.089 0.000 1.929 89 A HA -0.117 4.214 4.320 0.018 0.000 0.216 89 A C 2.574 180.227 177.584 0.115 0.000 1.176 89 A CA 1.722 53.764 52.037 0.008 0.000 0.628 89 A CB -0.559 18.438 19.000 -0.005 0.000 0.816 89 A HN 0.385 nan 8.150 nan 0.000 0.444 90 S N 0.069 115.824 115.700 0.092 0.000 2.345 90 S HA -0.031 4.450 4.470 0.018 0.000 0.220 90 S C 2.373 177.154 174.600 0.302 0.000 1.031 90 S CA 1.170 59.503 58.200 0.222 0.000 0.996 90 S CB -0.542 62.528 63.200 -0.216 0.000 0.882 90 S HN 0.793 nan 8.310 nan 0.000 0.445 91 A N 1.762 124.725 122.820 0.238 0.000 1.917 91 A HA -0.038 4.293 4.320 0.018 0.000 0.219 91 A C 2.360 180.127 177.584 0.306 0.000 1.182 91 A CA 1.952 54.194 52.037 0.342 0.000 0.633 91 A CB -1.190 17.947 19.000 0.229 0.000 0.819 91 A HN 0.533 nan 8.150 nan 0.000 0.448 92 A N -0.679 122.262 122.820 0.202 0.000 1.902 92 A HA 0.109 4.440 4.320 0.018 0.000 0.217 92 A C 2.418 180.157 177.584 0.258 0.000 1.181 92 A CA 2.010 54.153 52.037 0.177 0.000 0.623 92 A CB -1.354 17.699 19.000 0.088 0.000 0.818 92 A HN 0.756 nan 8.150 nan 0.000 0.443 93 G N -0.663 108.304 108.800 0.277 0.000 2.402 93 G HA2 -0.155 3.816 3.960 0.018 0.000 0.216 93 G HA3 -0.155 3.816 3.960 0.018 0.000 0.216 93 G C 1.398 176.520 174.900 0.370 0.000 1.162 93 G CA 0.865 46.146 45.100 0.302 0.000 0.777 93 G HN 0.478 nan 8.290 nan 0.000 0.539 94 E N 0.320 120.789 120.200 0.448 0.000 2.077 94 E HA -0.162 4.199 4.350 0.018 0.000 0.193 94 E C 2.045 178.907 176.600 0.436 0.000 0.989 94 E CA 1.257 57.956 56.400 0.497 0.000 0.800 94 E CB -0.400 29.633 29.700 0.555 0.000 0.746 94 E HN 0.648 nan 8.360 nan 0.000 0.452 95 H N 0.019 119.245 119.070 0.261 0.000 2.319 95 H HA -0.168 4.399 4.556 0.018 0.000 0.299 95 H C 2.208 177.412 175.328 -0.208 0.000 1.092 95 H CA 2.360 58.397 56.048 -0.019 0.000 1.302 95 H CB -0.213 29.562 29.762 0.021 0.000 1.373 95 H HN 0.242 nan 8.280 nan 0.000 0.497 96 H N 0.010 119.066 119.070 -0.024 0.000 2.421 96 H HA -0.041 4.525 4.556 0.018 0.000 0.298 96 H C 2.052 177.282 175.328 -0.163 0.000 1.087 96 H CA 1.833 57.817 56.048 -0.107 0.000 1.330 96 H CB 0.077 29.833 29.762 -0.010 0.000 1.388 96 H HN 0.556 nan 8.280 nan 0.000 0.526 97 E N -0.607 119.505 120.200 -0.147 0.000 2.047 97 E HA -0.200 4.161 4.350 0.018 0.000 0.191 97 E C 1.855 178.444 176.600 -0.017 0.000 0.987 97 E CA 1.386 57.706 56.400 -0.134 0.000 0.799 97 E CB -0.219 29.602 29.700 0.201 0.000 0.752 97 E HN 0.805 nan 8.360 nan 0.000 0.449 98 Y N 0.086 120.379 120.300 -0.013 0.000 2.420 98 Y HA 0.034 4.594 4.550 0.018 0.000 0.292 98 Y C 2.267 178.085 175.900 -0.136 0.000 1.119 98 Y CA 1.268 59.356 58.100 -0.021 0.000 1.229 98 Y CB -0.669 37.782 38.460 -0.015 0.000 1.026 98 Y HN -0.050 nan 8.280 nan 0.000 0.554 99 T N -2.917 111.219 114.554 -0.697 0.000 3.010 99 T HA 0.128 4.489 4.350 0.018 0.000 0.252 99 T C 1.339 175.824 174.700 -0.359 0.000 1.047 99 T CA 1.175 62.934 62.100 -0.569 0.000 1.140 99 T CB -0.070 68.299 68.868 -0.832 0.000 0.885 99 T HN 0.417 nan 8.240 nan 0.000 0.464 100 E N -0.190 119.739 120.200 -0.452 0.000 2.280 100 E HA 0.386 4.747 4.350 0.018 0.000 0.197 100 E C 2.067 178.336 176.600 -0.551 0.000 0.913 100 E CA 0.005 56.147 56.400 -0.430 0.000 0.995 100 E CB -0.040 29.436 29.700 -0.373 0.000 0.991 100 E HN 0.252 nan 8.360 nan 0.000 0.484 101 M N -0.054 119.044 119.600 -0.836 0.000 2.126 101 M HA -0.213 4.278 4.480 0.018 0.000 0.259 101 M C 1.795 177.448 176.300 -1.080 0.000 1.073 101 M CA 1.748 56.416 55.300 -1.053 0.000 1.103 101 M CB -0.209 31.743 32.600 -1.081 0.000 1.284 101 M HN 0.184 nan 8.290 nan 0.000 0.420 102 Y N -0.385 119.556 120.300 -0.599 0.000 2.165 102 Y HA -0.162 4.398 4.550 0.017 0.000 0.286 102 Y C -0.575 175.156 175.900 -0.282 0.000 1.155 102 Y CA 1.803 59.659 58.100 -0.407 0.000 1.164 102 Y CB -2.379 35.996 38.460 -0.141 0.000 0.978 102 Y HN 0.331 nan 8.280 nan 0.000 0.513 103 P HA -0.145 nan 4.420 nan 0.000 0.215 103 P C 1.806 179.074 177.300 -0.054 0.000 1.157 103 P CA 2.438 65.516 63.100 -0.037 0.000 0.868 103 P CB 0.021 31.684 31.700 -0.062 0.000 0.788 104 S N -1.365 114.248 115.700 -0.145 0.000 2.356 104 S HA -0.124 4.357 4.470 0.018 0.000 0.223 104 S C 1.634 176.266 174.600 0.054 0.000 1.032 104 S CA 1.137 59.291 58.200 -0.077 0.000 1.005 104 S CB -1.064 62.048 63.200 -0.147 0.000 0.867 104 S HN 0.025 nan 8.310 nan 0.000 0.449 105 F N 1.793 121.587 119.950 -0.261 0.000 2.234 105 F HA 0.081 4.618 4.527 0.017 0.000 0.299 105 F C 2.577 178.246 175.800 -0.218 0.000 1.087 105 F CA 0.056 57.815 58.000 -0.401 0.000 1.340 105 F CB -1.434 36.963 39.000 -1.005 0.000 1.031 105 F HN 0.192 nan 8.300 nan 0.000 0.500 106 A N -0.192 122.683 122.820 0.090 0.000 1.968 106 A HA -0.158 4.173 4.320 0.018 0.000 0.217 106 A C 2.447 180.139 177.584 0.180 0.000 1.169 106 A CA 1.273 53.464 52.037 0.256 0.000 0.638 106 A CB -0.678 18.457 19.000 0.224 0.000 0.812 106 A HN 0.278 nan 8.150 nan 0.000 0.446 107 R N -0.239 120.330 120.500 0.114 0.000 2.075 107 R HA -0.036 4.315 4.340 0.018 0.000 0.232 107 R C 1.857 178.214 176.300 0.094 0.000 1.126 107 R CA 1.615 57.767 56.100 0.085 0.000 0.963 107 R CB -0.337 29.995 30.300 0.053 0.000 0.858 107 R HN 0.532 nan 8.270 nan 0.000 0.435 108 I N 0.773 121.410 120.570 0.110 0.000 2.252 108 I HA -0.192 3.989 4.170 0.018 0.000 0.245 108 I C 2.549 178.751 176.117 0.143 0.000 1.102 108 I CA 1.166 62.529 61.300 0.106 0.000 1.385 108 I CB -0.333 37.725 38.000 0.096 0.000 1.064 108 I HN 0.250 nan 8.210 nan 0.000 0.414 109 A N 0.760 123.703 122.820 0.204 0.000 1.978 109 A HA -0.208 4.123 4.320 0.018 0.000 0.220 109 A C 2.388 180.091 177.584 0.199 0.000 1.170 109 A CA 1.518 53.723 52.037 0.279 0.000 0.636 109 A CB -0.522 18.679 19.000 0.336 0.000 0.810 109 A HN 0.325 nan 8.150 nan 0.000 0.448 110 R N -0.569 120.010 120.500 0.131 0.000 2.057 110 R HA -0.086 4.265 4.340 0.018 0.000 0.229 110 R C 2.122 178.433 176.300 0.019 0.000 1.136 110 R CA 1.476 57.615 56.100 0.065 0.000 0.952 110 R CB -0.346 29.990 30.300 0.061 0.000 0.848 110 R HN 0.655 nan 8.270 nan 0.000 0.430 111 E N 0.600 120.819 120.200 0.031 0.000 2.171 111 E HA -0.211 4.150 4.350 0.018 0.000 0.197 111 E C 1.225 177.808 176.600 -0.029 0.000 0.997 111 E CA 1.164 57.568 56.400 0.007 0.000 0.810 111 E CB 0.034 29.747 29.700 0.023 0.000 0.738 111 E HN 0.424 nan 8.360 nan 0.000 0.467 112 E N -0.679 119.505 120.200 -0.026 0.000 2.465 112 E HA 0.074 4.435 4.350 0.018 0.000 0.191 112 E C 0.696 177.005 176.600 -0.485 0.000 1.053 112 E CA 0.253 56.572 56.400 -0.136 0.000 0.869 112 E CB 0.666 30.412 29.700 0.077 0.000 0.977 112 E HN 0.351 nan 8.360 nan 0.000 0.483 113 G N 1.530 110.132 108.800 -0.330 0.000 2.147 113 G HA2 -0.278 3.693 3.960 0.018 0.000 0.244 113 G HA3 -0.278 3.693 3.960 0.018 0.000 0.244 113 G C -0.337 174.295 174.900 -0.447 0.000 1.005 113 G CA -0.063 44.808 45.100 -0.383 0.000 0.713 113 G HN 0.266 nan 8.290 nan 0.000 0.515 114 Y N 0.191 120.474 120.300 -0.029 0.000 2.836 114 Y HA 0.454 5.015 4.550 0.019 0.000 0.359 114 Y C 1.326 177.196 175.900 -0.050 0.000 1.060 114 Y CA -1.115 56.947 58.100 -0.064 0.000 1.161 114 Y CB 0.642 39.041 38.460 -0.102 0.000 1.225 114 Y HN 0.183 nan 8.280 nan 0.000 0.621 115 E N 1.352 121.589 120.200 0.062 0.000 2.077 115 E HA -0.241 4.120 4.350 0.018 0.000 0.193 115 E C 1.911 178.536 176.600 0.041 0.000 0.989 115 E CA 1.474 57.903 56.400 0.048 0.000 0.800 115 E CB 0.370 30.086 29.700 0.026 0.000 0.746 115 E HN 0.810 nan 8.360 nan 0.000 0.452 116 E N 0.738 120.954 120.200 0.027 0.000 2.118 116 E HA -0.163 4.198 4.350 0.018 0.000 0.195 116 E C 1.996 178.569 176.600 -0.045 0.000 0.992 116 E CA 1.388 57.800 56.400 0.020 0.000 0.804 116 E CB -0.364 29.364 29.700 0.048 0.000 0.741 116 E HN 0.297 nan 8.360 nan 0.000 0.458 117 I N 0.407 120.870 120.570 -0.179 0.000 2.500 117 I HA -0.071 4.110 4.170 0.018 0.000 0.252 117 I C 2.401 178.421 176.117 -0.162 0.000 1.142 117 I CA 0.736 61.779 61.300 -0.428 0.000 1.451 117 I CB -0.319 37.263 38.000 -0.697 0.000 1.093 117 I HN 0.256 nan 8.210 nan 0.000 0.430 118 A N 0.622 123.482 122.820 0.067 0.000 1.969 118 A HA -0.136 4.195 4.320 0.018 0.000 0.218 118 A C 2.428 180.108 177.584 0.160 0.000 1.169 118 A CA 1.034 53.203 52.037 0.220 0.000 0.635 118 A CB -0.394 18.710 19.000 0.173 0.000 0.810 118 A HN 0.207 nan 8.150 nan 0.000 0.445 119 R N -0.316 120.231 120.500 0.079 0.000 2.075 119 R HA -0.063 4.288 4.340 0.018 0.000 0.232 119 R C 2.034 178.368 176.300 0.057 0.000 1.126 119 R CA 1.561 57.698 56.100 0.063 0.000 0.963 119 R CB -0.553 29.775 30.300 0.046 0.000 0.858 119 R HN 0.406 nan 8.270 nan 0.000 0.435 120 V N 0.548 120.484 119.914 0.036 0.000 2.379 120 V HA -0.206 3.925 4.120 0.018 0.000 0.245 120 V C 2.101 178.217 176.094 0.037 0.000 1.044 120 V CA 1.430 63.744 62.300 0.023 0.000 1.036 120 V CB -0.562 31.294 31.823 0.054 0.000 0.664 120 V HN 0.104 nan 8.190 nan 0.000 0.453 121 F N 0.951 120.934 119.950 0.056 0.000 2.171 121 F HA -0.098 4.440 4.527 0.018 0.000 0.300 121 F C 2.396 178.154 175.800 -0.069 0.000 1.090 121 F CA 1.102 59.135 58.000 0.056 0.000 1.293 121 F CB -1.125 38.021 39.000 0.243 0.000 1.013 121 F HN 0.117 nan 8.300 nan 0.000 0.486 122 A N -1.149 121.781 122.820 0.184 0.000 1.968 122 A HA -0.088 4.243 4.320 0.018 0.000 0.217 122 A C 2.365 179.937 177.584 -0.019 0.000 1.169 122 A CA 1.652 53.733 52.037 0.074 0.000 0.638 122 A CB -0.851 18.196 19.000 0.079 0.000 0.812 122 A HN 0.285 nan 8.150 nan 0.000 0.446 123 S N -0.166 115.514 115.700 -0.033 0.000 2.406 123 S HA -0.009 4.472 4.470 0.018 0.000 0.228 123 S C 1.709 176.213 174.600 -0.161 0.000 1.020 123 S CA 1.086 59.244 58.200 -0.070 0.000 0.965 123 S CB -0.381 62.799 63.200 -0.034 0.000 0.798 123 S HN 0.552 nan 8.310 nan 0.000 0.488 124 I N 1.798 122.195 120.570 -0.288 0.000 2.315 124 I HA -0.165 4.016 4.170 0.018 0.000 0.248 124 I C 2.673 178.487 176.117 -0.504 0.000 1.117 124 I CA 0.949 61.915 61.300 -0.556 0.000 1.404 124 I CB -0.447 37.023 38.000 -0.884 0.000 1.071 124 I HN 0.256 nan 8.210 nan 0.000 0.419 125 A N 0.436 123.012 122.820 -0.408 0.000 1.978 125 A HA -0.165 4.166 4.320 0.018 0.000 0.220 125 A C 2.426 179.929 177.584 -0.134 0.000 1.170 125 A CA 1.702 53.652 52.037 -0.145 0.000 0.636 125 A CB -0.922 18.085 19.000 0.010 0.000 0.810 125 A HN 0.261 nan 8.150 nan 0.000 0.448 126 V N -0.403 119.419 119.914 -0.153 0.000 2.343 126 V HA -0.247 3.884 4.120 0.018 0.000 0.247 126 V C 3.004 178.989 176.094 -0.180 0.000 1.051 126 V CA 1.966 64.174 62.300 -0.154 0.000 1.036 126 V CB -1.073 30.684 31.823 -0.109 0.000 0.654 126 V HN 0.625 nan 8.190 nan 0.000 0.451 127 A N -0.511 122.198 122.820 -0.184 0.000 1.968 127 A HA -0.125 4.206 4.320 0.018 0.000 0.217 127 A C 2.125 179.457 177.584 -0.421 0.000 1.169 127 A CA 1.175 53.079 52.037 -0.221 0.000 0.638 127 A CB -0.300 18.650 19.000 -0.083 0.000 0.812 127 A HN 0.528 nan 8.150 nan 0.000 0.446 128 E N -0.091 119.960 120.200 -0.248 0.000 2.268 128 E HA -0.188 4.173 4.350 0.018 0.000 0.195 128 E C 1.752 178.277 176.600 -0.125 0.000 0.995 128 E CA 1.213 57.580 56.400 -0.054 0.000 0.836 128 E CB -0.212 29.614 29.700 0.210 0.000 0.763 128 E HN 0.891 nan 8.360 nan 0.000 0.491 129 E N -0.029 119.909 120.200 -0.436 0.000 2.112 129 E HA -0.135 4.226 4.350 0.018 0.000 0.190 129 E C 1.756 178.191 176.600 -0.275 0.000 0.979 129 E CA 0.352 56.284 56.400 -0.780 0.000 0.814 129 E CB -0.109 29.031 29.700 -0.934 0.000 0.762 129 E HN 0.125 nan 8.360 nan 0.000 0.460 130 F N 1.121 120.890 119.950 -0.301 0.000 2.206 130 F HA -0.073 4.463 4.527 0.016 0.000 0.298 130 F C 1.790 177.515 175.800 -0.125 0.000 1.090 130 F CA 1.787 59.669 58.000 -0.196 0.000 1.323 130 F CB -0.350 38.545 39.000 -0.175 0.000 1.028 130 F HN 0.130 nan 8.300 nan 0.000 0.492 131 H N -0.827 118.064 119.070 -0.298 0.000 2.319 131 H HA -0.189 4.380 4.556 0.020 0.000 0.299 131 H C 2.261 177.266 175.328 -0.538 0.000 1.092 131 H CA 1.288 57.022 56.048 -0.525 0.000 1.302 131 H CB -0.171 29.453 29.762 -0.230 0.000 1.373 131 H HN 0.368 nan 8.280 nan 0.000 0.497 132 E N 1.293 121.499 120.200 0.010 0.000 2.051 132 E HA -0.207 4.154 4.350 0.018 0.000 0.192 132 E C 1.938 178.551 176.600 0.020 0.000 0.991 132 E CA 1.074 57.575 56.400 0.167 0.000 0.799 132 E CB 0.163 30.071 29.700 0.347 0.000 0.748 132 E HN 0.161 nan 8.360 nan 0.000 0.449 133 K N 0.799 121.138 120.400 -0.101 0.000 2.063 133 K HA -0.131 4.200 4.320 0.018 0.000 0.208 133 K C 2.217 178.656 176.600 -0.267 0.000 1.048 133 K CA 1.273 57.477 56.287 -0.139 0.000 0.928 133 K CB -0.315 32.114 32.500 -0.119 0.000 0.713 133 K HN 0.041 nan 8.250 nan 0.000 0.442 134 R N -0.639 119.547 120.500 -0.524 0.000 2.081 134 R HA -0.112 4.239 4.340 0.018 0.000 0.235 134 R C 1.810 177.980 176.300 -0.216 0.000 1.131 134 R CA 1.448 57.212 56.100 -0.561 0.000 0.960 134 R CB -0.227 29.567 30.300 -0.844 0.000 0.856 134 R HN 0.130 nan 8.270 nan 0.000 0.436 135 F N 0.919 120.793 119.950 -0.127 0.000 2.234 135 F HA -0.080 4.456 4.527 0.014 0.000 0.299 135 F C 2.141 177.912 175.800 -0.050 0.000 1.087 135 F CA 0.769 58.728 58.000 -0.068 0.000 1.340 135 F CB -0.502 38.444 39.000 -0.090 0.000 1.031 135 F HN 0.009 nan 8.300 nan 0.000 0.500 136 L N -0.668 120.620 121.223 0.108 0.000 2.109 136 L HA -0.173 4.178 4.340 0.018 0.000 0.207 136 L C 2.006 178.861 176.870 -0.025 0.000 1.086 136 L CA 1.011 55.874 54.840 0.038 0.000 0.760 136 L CB -0.552 41.524 42.059 0.029 0.000 0.910 136 L HN -0.011 nan 8.230 nan 0.000 0.437 137 D N -0.164 120.159 120.400 -0.127 0.000 2.117 137 D HA -0.149 4.502 4.640 0.018 0.000 0.198 137 D C 2.070 178.236 176.300 -0.223 0.000 0.982 137 D CA 1.309 55.172 54.000 -0.230 0.000 0.828 137 D CB -0.141 40.414 40.800 -0.408 0.000 0.967 137 D HN 0.134 nan 8.370 nan 0.000 0.464 138 F N 1.442 121.339 119.950 -0.089 0.000 2.186 138 F HA -0.027 4.513 4.527 0.022 0.000 0.299 138 F C 2.461 178.193 175.800 -0.113 0.000 1.090 138 F CA 0.735 58.661 58.000 -0.124 0.000 1.307 138 F CB -0.838 38.070 39.000 -0.153 0.000 1.019 138 F HN -0.092 nan 8.300 nan 0.000 0.489 139 A N 0.044 122.928 122.820 0.108 0.000 1.883 139 A HA -0.242 4.089 4.320 0.018 0.000 0.217 139 A C 2.330 180.016 177.584 0.170 0.000 1.186 139 A CA 1.958 54.054 52.037 0.099 0.000 0.624 139 A CB -0.837 18.142 19.000 -0.036 0.000 0.822 139 A HN 0.335 nan 8.150 nan 0.000 0.444 140 R N 0.026 120.572 120.500 0.076 0.000 2.073 140 R HA -0.151 4.200 4.340 0.018 0.000 0.234 140 R C 1.953 178.260 176.300 0.011 0.000 1.134 140 R CA 1.936 58.061 56.100 0.042 0.000 0.952 140 R CB -0.487 29.812 30.300 -0.000 0.000 0.850 140 R HN 0.739 nan 8.270 nan 0.000 0.433 141 N N -0.063 118.631 118.700 -0.010 0.000 2.149 141 N HA -0.163 4.589 4.740 0.018 0.000 0.188 141 N C 1.810 177.303 175.510 -0.029 0.000 1.019 141 N CA 1.510 54.548 53.050 -0.019 0.000 0.857 141 N CB -0.109 38.364 38.487 -0.023 0.000 0.997 141 N HN 0.228 nan 8.380 nan 0.000 0.426 142 I N 1.271 121.812 120.570 -0.048 0.000 2.142 142 I HA -0.268 3.913 4.170 0.018 0.000 0.240 142 I C 2.503 178.586 176.117 -0.057 0.000 1.078 142 I CA 1.146 62.395 61.300 -0.084 0.000 1.343 142 I CB -0.202 37.724 38.000 -0.123 0.000 1.046 142 I HN 0.113 nan 8.210 nan 0.000 0.405 143 K N 0.917 121.268 120.400 -0.083 0.000 2.103 143 K HA -0.206 4.125 4.320 0.018 0.000 0.207 143 K C 1.622 178.182 176.600 -0.067 0.000 1.048 143 K CA 1.608 57.801 56.287 -0.155 0.000 0.930 143 K CB 0.041 32.442 32.500 -0.165 0.000 0.716 143 K HN 0.377 nan 8.250 nan 0.000 0.444 144 E N -1.250 118.933 120.200 -0.027 0.000 2.479 144 E HA 0.053 4.414 4.350 0.018 0.000 0.193 144 E C 0.530 177.137 176.600 0.011 0.000 1.049 144 E CA 0.328 56.724 56.400 -0.007 0.000 0.870 144 E CB 0.550 30.250 29.700 0.001 0.000 0.944 144 E HN 0.530 nan 8.360 nan 0.000 0.492 145 G N 2.306 111.116 108.800 0.015 0.000 2.176 145 G HA2 -0.349 3.622 3.960 0.018 0.000 0.252 145 G HA3 -0.349 3.622 3.960 0.018 0.000 0.252 145 G C 0.587 175.525 174.900 0.063 0.000 1.024 145 G CA 0.281 45.409 45.100 0.047 0.000 0.755 145 G HN 0.253 nan 8.290 nan 0.000 0.507 146 R N -0.577 119.953 120.500 0.049 0.000 2.515 146 R HA 0.386 4.737 4.340 0.018 0.000 0.294 146 R C 2.010 178.362 176.300 0.087 0.000 1.021 146 R CA 0.185 56.336 56.100 0.084 0.000 1.081 146 R CB 0.391 30.732 30.300 0.068 0.000 1.263 146 R HN 0.334 nan 8.270 nan 0.000 0.557 147 V N -0.102 119.807 119.914 -0.008 0.000 2.307 147 V HA -0.145 3.986 4.120 0.018 0.000 0.245 147 V C 0.857 176.797 176.094 -0.257 0.000 1.045 147 V CA 1.700 63.877 62.300 -0.206 0.000 1.024 147 V CB -0.152 31.406 31.823 -0.442 0.000 0.651 147 V HN 0.243 nan 8.190 nan 0.000 0.449 148 F N -0.351 119.683 119.950 0.139 0.000 2.791 148 F HA 0.652 5.189 4.527 0.016 0.000 0.308 148 F C -0.246 175.370 175.800 -0.307 0.000 1.138 148 F CA -0.597 57.308 58.000 -0.158 0.000 1.294 148 F CB 0.827 39.741 39.000 -0.144 0.000 0.975 148 F HN 0.017 nan 8.300 nan 0.000 0.512 149 L N 0.878 122.196 121.223 0.158 0.000 2.751 149 L HA 0.543 4.894 4.340 0.018 0.000 0.261 149 L C -1.335 175.729 176.870 0.323 0.000 0.927 149 L CA -0.546 54.415 54.840 0.202 0.000 0.968 149 L CB 0.952 43.072 42.059 0.103 0.000 1.432 149 L HN -0.162 nan 8.230 nan 0.000 0.439 150 R N 2.731 123.478 120.500 0.411 0.000 2.875 150 R HA 0.583 4.934 4.340 0.018 0.000 0.251 150 R C 0.334 176.737 176.300 0.172 0.000 1.123 150 R CA -0.755 55.502 56.100 0.263 0.000 1.064 150 R CB 0.858 31.295 30.300 0.229 0.000 1.205 150 R HN 0.620 nan 8.270 nan 0.000 0.503 151 E N 0.665 120.930 120.200 0.109 0.000 2.170 151 E HA 0.001 4.362 4.350 0.018 0.000 0.191 151 E C -0.007 176.634 176.600 0.069 0.000 0.981 151 E CA 1.040 57.486 56.400 0.076 0.000 0.830 151 E CB 0.271 30.001 29.700 0.050 0.000 0.775 151 E HN 0.277 nan 8.360 nan 0.000 0.470 152 Q N -0.228 119.609 119.800 0.063 0.000 2.241 152 Q HA 0.630 4.981 4.340 0.018 0.000 0.262 152 Q C -0.601 175.440 176.000 0.068 0.000 1.014 152 Q CA -0.797 55.033 55.803 0.046 0.000 0.885 152 Q CB 1.720 30.467 28.738 0.015 0.000 1.311 152 Q HN 0.120 nan 8.270 nan 0.000 0.461 153 A N 1.395 124.248 122.820 0.055 0.000 2.354 153 A HA 0.524 4.855 4.320 0.018 0.000 0.281 153 A C 0.132 177.724 177.584 0.013 0.000 1.174 153 A CA -0.042 52.039 52.037 0.073 0.000 0.828 153 A CB -0.139 18.893 19.000 0.053 0.000 1.099 153 A HN 0.702 nan 8.150 nan 0.000 0.516 154 T N 0.740 115.289 114.554 -0.009 0.000 2.762 154 T HA 0.618 4.979 4.350 0.018 0.000 0.272 154 T C -0.379 174.199 174.700 -0.203 0.000 0.982 154 T CA -0.958 61.033 62.100 -0.180 0.000 1.013 154 T CB 0.964 69.595 68.868 -0.395 0.000 1.309 154 T HN 0.509 nan 8.240 nan 0.000 0.572 155 K N 0.154 120.389 120.400 -0.275 0.000 2.235 155 K HA 0.445 4.776 4.320 0.018 0.000 0.266 155 K C -1.559 174.930 176.600 -0.186 0.000 0.980 155 K CA -0.455 55.753 56.287 -0.132 0.000 0.849 155 K CB 1.180 33.639 32.500 -0.067 0.000 1.098 155 K HN 0.513 nan 8.250 nan 0.000 0.445 156 W N 2.264 123.696 121.300 0.220 0.000 2.573 156 W HA 0.438 5.108 4.660 0.016 0.000 0.326 156 W C 0.100 176.884 176.519 0.443 0.000 1.049 156 W CA -0.757 56.803 57.345 0.359 0.000 1.220 156 W CB 1.301 31.021 29.460 0.433 0.000 1.373 156 W HN 0.261 nan 8.180 nan 0.000 0.507 157 R N 2.580 123.442 120.500 0.605 0.000 2.494 157 R HA 0.510 4.861 4.340 0.018 0.000 0.305 157 R C -0.833 175.539 176.300 0.120 0.000 0.959 157 R CA -0.694 55.621 56.100 0.359 0.000 0.864 157 R CB 1.362 31.786 30.300 0.207 0.000 1.159 157 R HN 0.726 nan 8.270 nan 0.000 0.446 158 C N 5.594 124.727 119.300 -0.278 0.000 2.555 158 C HA 0.241 4.712 4.460 0.018 0.000 0.385 158 C C 1.513 176.381 174.990 -0.203 0.000 1.296 158 C CA -0.408 58.178 59.018 -0.720 0.000 1.757 158 C CB -0.376 26.901 27.740 -0.772 0.000 2.445 158 C HN 0.960 nan 8.230 nan 0.000 0.571 159 R N 3.432 123.883 120.500 -0.081 0.000 2.189 159 R HA -0.090 4.261 4.340 0.018 0.000 0.223 159 R C 2.151 178.444 176.300 -0.012 0.000 1.092 159 R CA 1.199 57.312 56.100 0.023 0.000 0.989 159 R CB -0.249 30.113 30.300 0.103 0.000 0.876 159 R HN 0.813 nan 8.270 nan 0.000 0.457 160 N N 0.667 119.311 118.700 -0.093 0.000 2.207 160 N HA -0.118 4.633 4.740 0.018 0.000 0.182 160 N C 1.538 176.932 175.510 -0.193 0.000 1.020 160 N CA 1.617 54.543 53.050 -0.206 0.000 0.858 160 N CB 0.225 38.399 38.487 -0.522 0.000 0.991 160 N HN 0.376 nan 8.380 nan 0.000 0.427 161 C N -2.716 116.484 119.300 -0.166 0.000 3.559 161 C HA 0.613 5.084 4.460 0.018 0.000 0.314 161 C C 1.384 176.368 174.990 -0.010 0.000 1.419 161 C CA 0.350 59.313 59.018 -0.091 0.000 1.775 161 C CB -0.003 27.682 27.740 -0.091 0.000 2.430 161 C HN 0.445 nan 8.230 nan 0.000 0.686 162 G N 0.407 109.205 108.800 -0.002 0.000 2.159 162 G HA2 -0.303 3.668 3.960 0.018 0.000 0.256 162 G HA3 -0.303 3.668 3.960 0.018 0.000 0.256 162 G C -0.173 174.791 174.900 0.107 0.000 0.977 162 G CA 0.354 45.482 45.100 0.047 0.000 0.652 162 G HN 1.059 nan 8.290 nan 0.000 0.531 163 Y N 1.216 121.529 120.300 0.021 0.000 2.632 163 Y HA 0.417 4.977 4.550 0.017 0.000 0.329 163 Y C 0.538 176.571 175.900 0.222 0.000 1.174 163 Y CA -0.028 58.141 58.100 0.115 0.000 1.469 163 Y CB 0.762 39.307 38.460 0.141 0.000 1.242 163 Y HN 0.157 nan 8.280 nan 0.000 0.540 164 V N 7.517 127.220 119.914 -0.351 0.000 2.439 164 V HA 0.174 4.305 4.120 0.018 0.000 0.282 164 V C -0.678 175.223 176.094 -0.322 0.000 1.039 164 V CA -0.504 61.701 62.300 -0.158 0.000 0.913 164 V CB 0.808 32.585 31.823 -0.076 0.000 0.983 164 V HN 0.825 nan 8.190 nan 0.000 0.460 165 H N 3.283 122.370 119.070 0.028 0.000 2.529 165 H HA 0.524 5.091 4.556 0.018 0.000 0.348 165 H C -0.535 174.926 175.328 0.221 0.000 1.079 165 H CA -0.511 55.621 56.048 0.141 0.000 1.198 165 H CB 1.422 31.386 29.762 0.337 0.000 1.521 165 H HN 0.693 nan 8.280 nan 0.000 0.514 166 E N 3.436 123.377 120.200 -0.432 0.000 2.156 166 E HA 0.569 4.930 4.350 0.018 0.000 0.279 166 E C -0.395 175.993 176.600 -0.352 0.000 0.965 166 E CA -0.438 55.817 56.400 -0.242 0.000 0.789 166 E CB 1.843 31.460 29.700 -0.139 0.000 1.098 166 E HN 0.893 nan 8.360 nan 0.000 0.397 167 G N 0.431 109.246 108.800 0.025 0.000 2.313 167 G HA2 0.005 3.976 3.960 0.018 0.000 0.296 167 G HA3 0.005 3.976 3.960 0.018 0.000 0.296 167 G C 0.440 175.570 174.900 0.382 0.000 1.356 167 G CA -0.104 45.083 45.100 0.145 0.000 0.833 167 G HN 0.404 nan 8.290 nan 0.000 0.552 168 T N -2.297 112.433 114.554 0.294 0.000 2.985 168 T HA 0.447 4.808 4.350 0.018 0.000 0.266 168 T C 1.188 176.141 174.700 0.421 0.000 1.076 168 T CA 1.570 63.862 62.100 0.320 0.000 1.135 168 T CB 0.135 69.107 68.868 0.174 0.000 0.890 168 T HN 1.705 nan 8.240 nan 0.000 0.480 169 G N 0.051 108.963 108.800 0.187 0.000 2.642 169 G HA2 0.651 4.622 3.960 0.018 0.000 0.293 169 G HA3 0.651 4.622 3.960 0.018 0.000 0.293 169 G C -0.993 173.462 174.900 -0.741 0.000 1.341 169 G CA -0.690 44.243 45.100 -0.278 0.000 0.916 169 G HN 0.474 nan 8.290 nan 0.000 0.474 170 A N 1.481 123.552 122.820 -1.249 0.000 2.425 170 A HA 0.714 5.045 4.320 0.018 0.000 0.249 170 A C -1.667 175.358 177.584 -0.933 0.000 1.084 170 A CA -0.938 50.364 52.037 -1.225 0.000 0.781 170 A CB 0.049 18.485 19.000 -0.940 0.000 1.019 170 A HN 0.512 nan 8.150 nan 0.000 0.490 171 P HA 0.131 nan 4.420 nan 0.000 0.274 171 P C 0.248 177.249 177.300 -0.498 0.000 1.246 171 P CA -0.230 62.433 63.100 -0.727 0.000 0.795 171 P CB 0.673 31.932 31.700 -0.735 0.000 1.006 172 E N 0.051 120.070 120.200 -0.303 0.000 2.110 172 E HA -0.024 4.337 4.350 0.018 0.000 0.193 172 E C 0.523 177.036 176.600 -0.144 0.000 0.988 172 E CA 1.153 57.427 56.400 -0.210 0.000 0.804 172 E CB -0.114 29.498 29.700 -0.146 0.000 0.745 172 E HN 0.442 nan 8.360 nan 0.000 0.458 173 L N -0.395 120.760 121.223 -0.114 0.000 2.445 173 L HA 0.263 4.614 4.340 0.018 0.000 0.262 173 L C -0.553 176.331 176.870 0.023 0.000 0.974 173 L CA -0.910 53.918 54.840 -0.019 0.000 0.822 173 L CB 2.633 44.669 42.059 -0.039 0.000 1.339 173 L HN -0.040 nan 8.230 nan 0.000 0.409 174 C N 4.721 124.128 119.300 0.179 0.000 2.632 174 C HA 0.235 4.706 4.460 0.018 0.000 0.415 174 C C -0.663 174.275 174.990 -0.087 0.000 1.332 174 C CA -1.043 58.089 59.018 0.189 0.000 1.874 174 C CB 0.305 28.167 27.740 0.203 0.000 2.596 174 C HN 0.650 nan 8.230 nan 0.000 0.590 175 P HA -0.005 nan 4.420 nan 0.000 0.226 175 P C 1.036 178.185 177.300 -0.252 0.000 1.153 175 P CA 1.825 64.749 63.100 -0.293 0.000 0.777 175 P CB 0.084 31.574 31.700 -0.350 0.000 0.794 176 A N 0.471 123.106 122.820 -0.308 0.000 1.862 176 A HA -0.066 4.265 4.320 0.018 0.000 0.211 176 A C 2.338 179.882 177.584 -0.066 0.000 1.220 176 A CA 1.457 53.414 52.037 -0.133 0.000 0.616 176 A CB -1.275 17.695 19.000 -0.050 0.000 0.878 176 A HN 0.403 nan 8.150 nan 0.000 0.453 177 C N -2.668 116.594 119.300 -0.063 0.000 2.791 177 C HA 0.636 5.107 4.460 0.018 0.000 0.270 177 C C 1.648 176.701 174.990 0.104 0.000 1.257 177 C CA 0.022 59.022 59.018 -0.031 0.000 1.699 177 C CB -0.706 26.925 27.740 -0.180 0.000 1.904 177 C HN 1.942 nan 8.230 nan 0.000 0.603 178 A N 0.040 122.891 122.820 0.051 0.000 2.816 178 A HA -0.237 4.094 4.320 0.018 0.000 0.270 178 A C -0.071 177.559 177.584 0.077 0.000 1.413 178 A CA 1.592 53.658 52.037 0.049 0.000 0.866 178 A CB -3.011 15.997 19.000 0.014 0.000 1.032 178 A HN 0.912 nan 8.150 nan 0.000 0.642 179 H N 0.180 119.199 119.070 -0.085 0.000 2.505 179 H HA 0.534 5.101 4.556 0.017 0.000 0.351 179 H C -1.770 173.576 175.328 0.031 0.000 1.151 179 H CA -0.914 55.073 56.048 -0.102 0.000 1.339 179 H CB 0.539 30.075 29.762 -0.375 0.000 1.483 179 H HN 0.367 nan 8.280 nan 0.000 0.558 180 P HA -0.003 nan 4.420 nan 0.000 0.275 180 P C 0.694 178.102 177.300 0.179 0.000 1.266 180 P CA -0.431 62.738 63.100 0.116 0.000 0.793 180 P CB 1.278 32.992 31.700 0.023 0.000 1.074 181 K N 0.883 121.271 120.400 -0.020 0.000 2.144 181 K HA -0.254 4.077 4.320 0.018 0.000 0.209 181 K C 1.873 178.275 176.600 -0.331 0.000 1.047 181 K CA 2.053 58.218 56.287 -0.202 0.000 0.927 181 K CB -0.860 31.325 32.500 -0.525 0.000 0.716 181 K HN 0.457 nan 8.250 nan 0.000 0.454 182 A N 0.805 123.436 122.820 -0.314 0.000 2.093 182 A HA -0.201 4.130 4.320 0.018 0.000 0.222 182 A C 1.520 179.079 177.584 -0.042 0.000 1.162 182 A CA 1.590 53.496 52.037 -0.217 0.000 0.655 182 A CB -0.710 18.168 19.000 -0.204 0.000 0.805 182 A HN 0.464 nan 8.150 nan 0.000 0.461 183 H N -2.769 116.372 119.070 0.118 0.000 2.548 183 H HA 0.175 4.740 4.556 0.014 0.000 0.265 183 H C -0.410 174.959 175.328 0.069 0.000 0.969 183 H CA 0.021 56.124 56.048 0.093 0.000 1.155 183 H CB 0.021 29.778 29.762 -0.009 0.000 1.394 183 H HN 0.490 nan 8.280 nan 0.000 0.570 184 F N 2.078 122.208 119.950 0.300 0.000 2.375 184 F HA 0.176 4.717 4.527 0.024 0.000 0.333 184 F C 0.866 176.997 175.800 0.551 0.000 1.104 184 F CA -0.416 57.815 58.000 0.386 0.000 1.149 184 F CB 1.070 40.232 39.000 0.271 0.000 1.190 184 F HN 0.147 nan 8.300 nan 0.000 0.533 185 E N 1.845 122.459 120.200 0.690 0.000 2.433 185 E HA 0.517 4.878 4.350 0.018 0.000 0.273 185 E C -1.669 175.269 176.600 0.563 0.000 0.950 185 E CA -1.025 55.724 56.400 0.582 0.000 0.796 185 E CB 1.641 31.551 29.700 0.350 0.000 1.330 185 E HN 0.458 nan 8.360 nan 0.000 0.455 186 L N 1.956 123.345 121.223 0.277 0.000 2.410 186 L HA 0.142 4.493 4.340 0.018 0.000 0.273 186 L C 0.069 176.938 176.870 -0.002 0.000 1.144 186 L CA -0.807 53.974 54.840 -0.098 0.000 0.863 186 L CB 0.506 42.423 42.059 -0.237 0.000 1.140 186 L HN 0.556 nan 8.230 nan 0.000 0.463 187 L N 4.098 125.301 121.223 -0.033 0.000 2.584 187 L HA 0.254 4.605 4.340 0.018 0.000 0.272 187 L C 0.435 177.280 176.870 -0.042 0.000 1.195 187 L CA 0.654 55.501 54.840 0.012 0.000 0.920 187 L CB 0.285 42.347 42.059 0.005 0.000 1.173 187 L HN 0.559 nan 8.230 nan 0.000 0.489 188 G N 5.780 114.573 108.800 -0.011 0.000 2.481 188 G HA2 0.705 4.676 3.960 0.018 0.000 0.315 188 G HA3 0.705 4.676 3.960 0.018 0.000 0.315 188 G C -1.330 173.465 174.900 -0.176 0.000 1.231 188 G CA -0.554 44.498 45.100 -0.079 0.000 0.968 188 G HN 0.591 nan 8.290 nan 0.000 0.482 189 I N 0.622 120.953 120.570 -0.399 0.000 2.512 189 I HA 0.284 4.465 4.170 0.018 0.000 0.287 189 I C -0.763 174.837 176.117 -0.863 0.000 1.069 189 I CA -0.804 59.892 61.300 -1.007 0.000 1.056 189 I CB 2.339 39.798 38.000 -0.902 0.000 1.229 189 I HN 0.764 nan 8.210 nan 0.000 0.429 190 N N 5.437 123.595 118.700 -0.905 0.000 2.703 190 N HA 0.462 5.213 4.740 0.018 0.000 0.283 190 N C -1.155 174.380 175.510 0.042 0.000 1.851 190 N CA -0.790 52.089 53.050 -0.285 0.000 0.826 190 N CB 0.632 39.085 38.487 -0.056 0.000 1.239 190 N HN 0.586 nan 8.380 nan 0.000 0.495 191 W N 0.000 121.289 121.300 -0.018 0.000 2.388 191 W HA 0.000 4.671 4.660 0.018 0.000 0.303 191 W CA 0.000 57.335 57.345 -0.017 0.000 1.226 191 W CB 0.000 29.453 29.460 -0.011 0.000 1.126 191 W HN 0.000 nan 8.180 nan 0.000 0.535