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 1dto_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMETLCQRLN VCQDKILTHY ENDSTDLRDH IDYWKHMRLE CAIYYKAREM DATA SEQUENCE GFKHINHQVV PTLAVSKNKA LQAIELQLTL ETIYNSQYSN EKWTLQDVSL DATA SEQUENCE EVYLTAPTGC IKKHGYTVEV QFDGDXXNTM HYTNWTHIYI CEEASVTVVE DATA SEQUENCE GQVDYYGLYY VHEGIRTYFV QFKDDAEKYS KNKVWEVHAG GQVILCPTSV DATA SEQUENCE FS 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.379 175.328 0.085 0.000 0.993 0 H CA 0.000 56.101 56.048 0.088 0.000 1.023 0 H CB 0.000 29.849 29.762 0.146 0.000 1.292 1 M N 1.967 121.702 119.600 0.225 0.000 2.308 1 M HA -0.255 4.224 4.480 -0.001 0.000 0.257 1 M C 2.051 178.317 176.300 -0.057 0.000 1.070 1 M CA 2.845 58.129 55.300 -0.027 0.000 1.080 1 M CB -0.139 32.396 32.600 -0.108 0.000 1.274 1 M HN 0.377 nan 8.290 nan 0.000 0.434 2 E N -1.401 118.776 120.200 -0.038 0.000 2.038 2 E HA -0.192 4.157 4.350 -0.001 0.000 0.195 2 E C 1.776 178.355 176.600 -0.035 0.000 1.000 2 E CA 1.961 58.334 56.400 -0.044 0.000 0.803 2 E CB -0.707 28.967 29.700 -0.043 0.000 0.750 2 E HN 0.544 nan 8.360 nan 0.000 0.448 3 T N 2.078 116.613 114.554 -0.031 0.000 2.665 3 T HA -0.162 4.188 4.350 -0.001 0.000 0.268 3 T C 2.012 176.712 174.700 0.000 0.000 1.035 3 T CA 1.213 63.300 62.100 -0.021 0.000 1.151 3 T CB -0.339 68.510 68.868 -0.031 0.000 0.862 3 T HN 0.080 nan 8.240 nan 0.000 0.438 4 L N 0.348 121.589 121.223 0.031 0.000 2.046 4 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 4 L C 2.996 179.845 176.870 -0.034 0.000 1.077 4 L CA 1.013 55.865 54.840 0.020 0.000 0.747 4 L CB -0.765 41.339 42.059 0.076 0.000 0.896 4 L HN 0.395 nan 8.230 nan 0.000 0.432 5 C N -0.491 118.778 119.300 -0.052 0.000 2.413 5 C HA -0.204 4.256 4.460 -0.001 0.000 0.276 5 C C 2.872 177.835 174.990 -0.045 0.000 1.236 5 C CA 0.818 59.799 59.018 -0.061 0.000 1.735 5 C CB -0.862 26.838 27.740 -0.067 0.000 2.031 5 C HN 0.532 nan 8.230 nan 0.000 0.474 6 Q N -0.087 119.691 119.800 -0.036 0.000 2.079 6 Q HA -0.121 4.218 4.340 -0.001 0.000 0.200 6 Q C 2.616 178.598 176.000 -0.029 0.000 0.974 6 Q CA 1.216 57.001 55.803 -0.030 0.000 0.840 6 Q CB -0.135 28.588 28.738 -0.026 0.000 0.898 6 Q HN 0.536 nan 8.270 nan 0.000 0.430 7 R N 0.361 120.843 120.500 -0.029 0.000 2.083 7 R HA -0.143 4.197 4.340 -0.001 0.000 0.237 7 R C 2.282 178.555 176.300 -0.044 0.000 1.137 7 R CA 0.956 57.040 56.100 -0.028 0.000 0.951 7 R CB -0.935 29.351 30.300 -0.024 0.000 0.851 7 R HN 0.248 nan 8.270 nan 0.000 0.434 8 L N 1.790 122.969 121.223 -0.073 0.000 2.046 8 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 8 L C 1.635 178.464 176.870 -0.069 0.000 1.077 8 L CA 1.771 56.544 54.840 -0.112 0.000 0.747 8 L CB -0.696 41.257 42.059 -0.176 0.000 0.896 8 L HN 0.062 nan 8.230 nan 0.000 0.432 9 N N -0.649 118.022 118.700 -0.048 0.000 2.061 9 N HA -0.186 4.554 4.740 -0.001 0.000 0.193 9 N C 1.862 177.353 175.510 -0.032 0.000 1.030 9 N CA 1.802 54.834 53.050 -0.031 0.000 0.856 9 N CB -0.644 37.829 38.487 -0.023 0.000 1.023 9 N HN 0.264 nan 8.380 nan 0.000 0.424 10 V N 0.000 119.896 119.914 -0.030 0.000 2.358 10 V HA -0.226 3.894 4.120 -0.001 0.000 0.246 10 V C 2.593 178.667 176.094 -0.032 0.000 1.047 10 V CA 1.313 63.595 62.300 -0.030 0.000 1.035 10 V CB -0.574 31.240 31.823 -0.015 0.000 0.658 10 V HN 0.480 nan 8.190 nan 0.000 0.452 11 C N -0.090 119.207 119.300 -0.004 0.000 2.432 11 C HA -0.203 4.257 4.460 -0.001 0.000 0.277 11 C C 2.843 177.816 174.990 -0.030 0.000 1.249 11 C CA 1.548 60.589 59.018 0.037 0.000 1.725 11 C CB -0.987 26.774 27.740 0.035 0.000 2.028 11 C HN 0.621 nan 8.230 nan 0.000 0.477 12 Q N -0.194 119.583 119.800 -0.038 0.000 2.230 12 Q HA -0.139 4.201 4.340 -0.001 0.000 0.202 12 Q C 1.586 177.560 176.000 -0.044 0.000 0.963 12 Q CA 1.497 57.283 55.803 -0.028 0.000 0.866 12 Q CB -0.169 28.568 28.738 -0.001 0.000 0.931 12 Q HN 0.676 nan 8.270 nan 0.000 0.452 13 D N 0.448 120.811 120.400 -0.063 0.000 2.149 13 D HA -0.100 4.540 4.640 -0.001 0.000 0.201 13 D C 1.715 177.931 176.300 -0.140 0.000 0.972 13 D CA 0.817 54.771 54.000 -0.077 0.000 0.835 13 D CB 0.067 40.825 40.800 -0.069 0.000 0.966 13 D HN -0.045 nan 8.370 nan 0.000 0.476 14 K N 0.597 120.871 120.400 -0.209 0.000 2.057 14 K HA -0.036 4.284 4.320 -0.001 0.000 0.207 14 K C 2.258 178.698 176.600 -0.266 0.000 1.049 14 K CA 0.418 56.497 56.287 -0.347 0.000 0.931 14 K CB -0.456 31.649 32.500 -0.659 0.000 0.714 14 K HN 0.238 nan 8.250 nan 0.000 0.440 15 I N 0.955 121.410 120.570 -0.191 0.000 2.163 15 I HA -0.322 3.848 4.170 -0.001 0.000 0.243 15 I C 2.273 178.172 176.117 -0.363 0.000 1.085 15 I CA 1.090 62.263 61.300 -0.211 0.000 1.347 15 I CB -0.261 37.609 38.000 -0.217 0.000 1.044 15 I HN 0.052 nan 8.210 nan 0.000 0.408 16 L N -0.143 120.988 121.223 -0.153 0.000 2.046 16 L HA -0.217 4.123 4.340 -0.001 0.000 0.208 16 L C 2.599 179.460 176.870 -0.016 0.000 1.077 16 L CA 1.605 56.460 54.840 0.024 0.000 0.747 16 L CB -0.907 41.199 42.059 0.078 0.000 0.896 16 L HN 0.232 nan 8.230 nan 0.000 0.432 17 T N -2.082 112.402 114.554 -0.116 0.000 2.759 17 T HA -0.198 4.151 4.350 -0.001 0.000 0.269 17 T C 1.831 176.428 174.700 -0.171 0.000 1.042 17 T CA 1.204 63.210 62.100 -0.156 0.000 1.140 17 T CB -0.332 68.384 68.868 -0.253 0.000 0.864 17 T HN 0.344 nan 8.240 nan 0.000 0.455 18 H N -0.130 118.856 119.070 -0.139 0.000 2.353 18 H HA -0.049 4.506 4.556 -0.001 0.000 0.300 18 H C 2.228 177.507 175.328 -0.083 0.000 1.090 18 H CA 1.382 57.347 56.048 -0.139 0.000 1.327 18 H CB -0.475 29.182 29.762 -0.175 0.000 1.383 18 H HN 0.391 nan 8.280 nan 0.000 0.508 19 Y N 1.513 121.837 120.300 0.040 0.000 2.128 19 Y HA -0.178 4.372 4.550 0.000 0.000 0.284 19 Y C 2.633 178.527 175.900 -0.011 0.000 1.154 19 Y CA 0.869 58.957 58.100 -0.021 0.000 1.149 19 Y CB -0.731 37.727 38.460 -0.004 0.000 0.976 19 Y HN 0.278 nan 8.280 nan 0.000 0.505 20 E N -0.155 120.136 120.200 0.152 0.000 2.038 20 E HA -0.227 4.123 4.350 -0.001 0.000 0.195 20 E C 1.902 178.533 176.600 0.051 0.000 1.000 20 E CA 1.408 57.852 56.400 0.073 0.000 0.803 20 E CB -0.212 29.509 29.700 0.036 0.000 0.750 20 E HN 0.455 nan 8.360 nan 0.000 0.448 21 N N 0.736 119.458 118.700 0.036 0.000 2.188 21 N HA -0.140 4.600 4.740 -0.001 0.000 0.184 21 N C 0.145 175.689 175.510 0.056 0.000 1.018 21 N CA 0.953 54.021 53.050 0.030 0.000 0.858 21 N CB -0.195 38.295 38.487 0.006 0.000 0.989 21 N HN 0.068 nan 8.380 nan 0.000 0.426 22 D N -0.175 120.277 120.400 0.086 0.000 2.699 22 D HA -0.156 4.484 4.640 -0.001 0.000 0.239 22 D C -0.392 175.974 176.300 0.111 0.000 1.136 22 D CA 0.428 54.487 54.000 0.099 0.000 0.668 22 D CB -1.147 39.696 40.800 0.071 0.000 1.060 22 D HN 0.203 nan 8.370 nan 0.000 0.429 23 S N -1.052 114.719 115.700 0.118 0.000 2.600 23 S HA 0.393 4.862 4.470 -0.001 0.000 0.265 23 S C 1.522 176.203 174.600 0.135 0.000 1.325 23 S CA 0.758 58.997 58.200 0.066 0.000 1.002 23 S CB 1.161 64.342 63.200 -0.032 0.000 0.921 23 S HN 0.351 nan 8.310 nan 0.000 0.554 24 T N -0.576 114.039 114.554 0.102 0.000 3.084 24 T HA 0.318 4.668 4.350 -0.001 0.000 0.270 24 T C -0.514 174.290 174.700 0.173 0.000 1.008 24 T CA -0.497 61.716 62.100 0.189 0.000 0.900 24 T CB -0.158 68.790 68.868 0.133 0.000 1.084 24 T HN 0.505 nan 8.240 nan 0.000 0.538 25 D N 1.857 122.268 120.400 0.019 0.000 2.274 25 D HA 0.221 4.861 4.640 -0.001 0.000 0.239 25 D C 1.038 177.288 176.300 -0.084 0.000 1.104 25 D CA -0.445 53.574 54.000 0.031 0.000 0.840 25 D CB 2.434 43.239 40.800 0.008 0.000 1.100 25 D HN 0.015 nan 8.370 nan 0.000 0.477 26 L N 4.695 125.998 121.223 0.132 0.000 2.043 26 L HA -0.232 4.108 4.340 -0.001 0.000 0.212 26 L C 2.210 179.068 176.870 -0.020 0.000 1.075 26 L CA 1.848 56.728 54.840 0.066 0.000 0.752 26 L CB -0.252 41.825 42.059 0.029 0.000 0.891 26 L HN 0.334 nan 8.230 nan 0.000 0.432 27 R N -0.265 120.239 120.500 0.007 0.000 2.134 27 R HA -0.222 4.118 4.340 -0.001 0.000 0.248 27 R C 1.972 178.209 176.300 -0.105 0.000 1.143 27 R CA 1.949 57.990 56.100 -0.099 0.000 0.957 27 R CB -0.714 29.553 30.300 -0.055 0.000 0.867 27 R HN 0.523 nan 8.270 nan 0.000 0.441 28 D N -0.729 119.584 120.400 -0.145 0.000 2.178 28 D HA -0.126 4.514 4.640 -0.001 0.000 0.202 28 D C 1.812 177.974 176.300 -0.231 0.000 0.974 28 D CA 1.124 55.045 54.000 -0.132 0.000 0.841 28 D CB -0.185 40.532 40.800 -0.138 0.000 0.953 28 D HN 0.393 nan 8.370 nan 0.000 0.478 29 H N 0.649 119.682 119.070 -0.062 0.000 2.389 29 H HA 0.038 4.594 4.556 -0.001 0.000 0.299 29 H C 2.478 177.845 175.328 0.065 0.000 1.081 29 H CA 0.281 56.310 56.048 -0.032 0.000 1.345 29 H CB -0.287 29.496 29.762 0.034 0.000 1.393 29 H HN 0.213 nan 8.280 nan 0.000 0.520 30 I N 0.673 121.309 120.570 0.109 0.000 2.151 30 I HA -0.283 3.887 4.170 -0.001 0.000 0.243 30 I C 2.551 178.694 176.117 0.043 0.000 1.080 30 I CA 1.774 63.104 61.300 0.050 0.000 1.339 30 I CB -0.190 37.762 38.000 -0.079 0.000 1.039 30 I HN 0.242 nan 8.210 nan 0.000 0.409 31 D N -0.021 120.379 120.400 0.000 0.000 2.144 31 D HA -0.250 4.390 4.640 -0.001 0.000 0.200 31 D C 2.156 178.508 176.300 0.088 0.000 0.978 31 D CA 1.192 55.236 54.000 0.073 0.000 0.833 31 D CB 0.021 40.922 40.800 0.169 0.000 0.961 31 D HN 0.373 nan 8.370 nan 0.000 0.470 32 Y N 0.227 120.278 120.300 -0.416 0.000 2.070 32 Y HA -0.242 4.309 4.550 0.000 0.000 0.280 32 Y C 2.099 177.826 175.900 -0.289 0.000 1.148 32 Y CA 2.004 59.797 58.100 -0.511 0.000 1.125 32 Y CB -0.986 37.002 38.460 -0.787 0.000 0.975 32 Y HN 0.009 nan 8.280 nan 0.000 0.492 33 W N 1.171 122.350 121.300 -0.201 0.000 2.374 33 W HA -0.135 4.524 4.660 -0.001 0.000 0.288 33 W C 2.371 178.751 176.519 -0.231 0.000 1.218 33 W CA 1.470 58.649 57.345 -0.278 0.000 1.245 33 W CB -0.081 29.297 29.460 -0.136 0.000 1.126 33 W HN -0.005 nan 8.180 nan 0.000 0.545 34 K N -0.712 119.699 120.400 0.018 0.000 2.057 34 K HA -0.191 4.128 4.320 -0.001 0.000 0.207 34 K C 1.467 177.927 176.600 -0.233 0.000 1.049 34 K CA 1.694 57.919 56.287 -0.105 0.000 0.931 34 K CB -0.532 31.878 32.500 -0.150 0.000 0.714 34 K HN 0.292 nan 8.250 nan 0.000 0.440 35 H N 0.093 119.080 119.070 -0.138 0.000 2.389 35 H HA 0.023 4.579 4.556 -0.000 0.000 0.299 35 H C 2.073 177.276 175.328 -0.208 0.000 1.081 35 H CA 1.204 57.158 56.048 -0.157 0.000 1.345 35 H CB 0.097 29.773 29.762 -0.142 0.000 1.393 35 H HN 0.042 nan 8.280 nan 0.000 0.520 36 M N -0.062 119.383 119.600 -0.259 0.000 2.117 36 M HA -0.159 4.321 4.480 -0.001 0.000 0.262 36 M C 2.304 178.587 176.300 -0.029 0.000 1.065 36 M CA 1.358 56.523 55.300 -0.224 0.000 1.114 36 M CB -0.656 31.697 32.600 -0.412 0.000 1.361 36 M HN 0.264 nan 8.290 nan 0.000 0.408 37 R N 0.439 120.936 120.500 -0.006 0.000 2.081 37 R HA -0.173 4.166 4.340 -0.001 0.000 0.235 37 R C 2.244 178.528 176.300 -0.026 0.000 1.131 37 R CA 1.264 57.365 56.100 0.001 0.000 0.960 37 R CB -0.381 29.905 30.300 -0.022 0.000 0.856 37 R HN 0.265 nan 8.270 nan 0.000 0.436 38 L N 1.572 122.751 121.223 -0.073 0.000 2.042 38 L HA -0.163 4.177 4.340 -0.001 0.000 0.210 38 L C 2.188 179.036 176.870 -0.037 0.000 1.076 38 L CA 2.044 56.840 54.840 -0.072 0.000 0.749 38 L CB -0.565 41.414 42.059 -0.134 0.000 0.893 38 L HN 0.290 nan 8.230 nan 0.000 0.432 39 E N -0.970 119.214 120.200 -0.028 0.000 2.097 39 E HA -0.277 4.072 4.350 -0.001 0.000 0.196 39 E C 2.148 178.781 176.600 0.054 0.000 1.000 39 E CA 1.877 58.258 56.400 -0.032 0.000 0.804 39 E CB -0.193 29.512 29.700 0.008 0.000 0.740 39 E HN 0.728 nan 8.360 nan 0.000 0.454 40 C N 0.309 119.679 119.300 0.116 0.000 2.425 40 C HA -0.039 4.421 4.460 -0.001 0.000 0.277 40 C C 2.836 177.930 174.990 0.174 0.000 1.280 40 C CA 0.774 59.905 59.018 0.188 0.000 1.744 40 C CB -1.090 26.728 27.740 0.129 0.000 1.989 40 C HN 0.580 nan 8.230 nan 0.000 0.491 41 A N 0.471 123.339 122.820 0.080 0.000 1.969 41 A HA -0.069 4.250 4.320 -0.001 0.000 0.218 41 A C 1.987 179.639 177.584 0.113 0.000 1.169 41 A CA 1.407 53.487 52.037 0.072 0.000 0.635 41 A CB -0.520 18.480 19.000 0.000 0.000 0.810 41 A HN 0.609 nan 8.150 nan 0.000 0.445 42 I N -2.143 118.453 120.570 0.043 0.000 2.202 42 I HA -0.264 3.906 4.170 -0.001 0.000 0.242 42 I C 2.363 178.515 176.117 0.057 0.000 1.091 42 I CA 1.431 62.729 61.300 -0.003 0.000 1.368 42 I CB -0.456 37.465 38.000 -0.131 0.000 1.058 42 I HN 0.408 nan 8.210 nan 0.000 0.410 43 Y N -0.825 119.537 120.300 0.104 0.000 2.224 43 Y HA -0.325 4.225 4.550 -0.001 0.000 0.289 43 Y C 2.582 178.542 175.900 0.102 0.000 1.146 43 Y CA 1.383 59.541 58.100 0.096 0.000 1.182 43 Y CB -0.299 38.212 38.460 0.086 0.000 0.983 43 Y HN 0.126 nan 8.280 nan 0.000 0.524 44 Y N 1.189 121.596 120.300 0.178 0.000 2.145 44 Y HA -0.296 4.253 4.550 -0.001 0.000 0.286 44 Y C 2.451 178.389 175.900 0.063 0.000 1.145 44 Y CA 1.963 60.121 58.100 0.096 0.000 1.148 44 Y CB -0.192 38.305 38.460 0.062 0.000 0.981 44 Y HN -0.066 nan 8.280 nan 0.000 0.507 45 K N 0.621 121.168 120.400 0.245 0.000 2.057 45 K HA -0.100 4.219 4.320 -0.001 0.000 0.207 45 K C 2.142 178.768 176.600 0.044 0.000 1.049 45 K CA 1.485 57.852 56.287 0.133 0.000 0.931 45 K CB -0.772 31.809 32.500 0.135 0.000 0.714 45 K HN 0.331 nan 8.250 nan 0.000 0.440 46 A N 0.736 123.631 122.820 0.126 0.000 1.883 46 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 46 A C 2.218 179.817 177.584 0.026 0.000 1.186 46 A CA 2.016 54.175 52.037 0.205 0.000 0.624 46 A CB -0.640 18.556 19.000 0.328 0.000 0.822 46 A HN 0.344 nan 8.150 nan 0.000 0.444 47 R N 0.156 120.648 120.500 -0.013 0.000 2.081 47 R HA -0.084 4.255 4.340 -0.001 0.000 0.235 47 R C 2.005 178.175 176.300 -0.216 0.000 1.131 47 R CA 1.925 57.958 56.100 -0.113 0.000 0.960 47 R CB -0.538 29.670 30.300 -0.153 0.000 0.856 47 R HN 0.677 nan 8.270 nan 0.000 0.436 48 E N -0.331 119.712 120.200 -0.262 0.000 2.085 48 E HA -0.192 4.158 4.350 -0.001 0.000 0.194 48 E C 1.704 178.155 176.600 -0.247 0.000 0.994 48 E CA 1.645 57.897 56.400 -0.247 0.000 0.801 48 E CB -0.097 29.498 29.700 -0.175 0.000 0.743 48 E HN 0.411 nan 8.360 nan 0.000 0.453 49 M N -0.874 118.531 119.600 -0.324 0.000 2.686 49 M HA 0.009 4.489 4.480 -0.001 0.000 0.246 49 M C 1.149 177.055 176.300 -0.656 0.000 1.096 49 M CA 0.893 55.884 55.300 -0.515 0.000 1.076 49 M CB 0.472 32.658 32.600 -0.691 0.000 1.504 49 M HN 0.264 nan 8.290 nan 0.000 0.524 50 G N 0.190 108.715 108.800 -0.458 0.000 2.141 50 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.231 50 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.231 50 G C -0.217 174.547 174.900 -0.227 0.000 0.984 50 G CA -0.636 44.280 45.100 -0.307 0.000 0.660 50 G HN 0.319 nan 8.290 nan 0.000 0.525 51 F N 0.763 120.664 119.950 -0.082 0.000 2.412 51 F HA 0.513 5.040 4.527 -0.000 0.000 0.348 51 F C 1.579 177.327 175.800 -0.086 0.000 1.102 51 F CA -0.750 57.183 58.000 -0.112 0.000 1.196 51 F CB 1.196 40.117 39.000 -0.132 0.000 1.144 51 F HN -0.065 nan 8.300 nan 0.000 0.541 52 K N 0.845 121.311 120.400 0.109 0.000 2.352 52 K HA 0.048 4.368 4.320 -0.001 0.000 0.194 52 K C -0.371 176.306 176.600 0.128 0.000 1.038 52 K CA 0.301 56.641 56.287 0.087 0.000 1.023 52 K CB 0.181 32.734 32.500 0.088 0.000 0.840 52 K HN 0.810 nan 8.250 nan 0.000 0.519 53 H N -1.398 117.708 119.070 0.060 0.000 3.012 53 H HA 0.486 5.042 4.556 -0.000 0.000 0.367 53 H C -1.438 173.864 175.328 -0.044 0.000 1.211 53 H CA -1.151 54.902 56.048 0.009 0.000 1.139 53 H CB 1.289 31.020 29.762 -0.051 0.000 1.838 53 H HN -0.025 nan 8.280 nan 0.000 0.550 54 I N 2.389 123.015 120.570 0.093 0.000 2.439 54 I HA 0.368 4.538 4.170 -0.001 0.000 0.285 54 I C -0.732 175.459 176.117 0.122 0.000 1.021 54 I CA -0.499 60.790 61.300 -0.019 0.000 1.091 54 I CB 0.810 38.809 38.000 -0.001 0.000 1.242 54 I HN 0.884 nan 8.210 nan 0.000 0.439 55 N N 7.285 126.030 118.700 0.075 0.000 2.735 55 N HA -0.253 4.487 4.740 -0.001 0.000 0.248 55 N C 0.062 175.651 175.510 0.131 0.000 1.083 55 N CA 1.428 54.531 53.050 0.088 0.000 0.703 55 N CB -1.411 37.121 38.487 0.074 0.000 1.005 55 N HN 0.972 nan 8.380 nan 0.000 0.550 56 H N -3.201 115.942 119.070 0.121 0.000 3.080 56 H HA -0.216 4.340 4.556 -0.001 0.000 0.254 56 H C 0.397 175.702 175.328 -0.038 0.000 1.179 56 H CA 1.508 57.394 56.048 -0.269 0.000 1.144 56 H CB -1.255 28.352 29.762 -0.258 0.000 1.261 56 H HN 0.658 nan 8.280 nan 0.000 0.333 57 Q N 0.585 120.477 119.800 0.154 0.000 2.256 57 Q HA 0.508 4.847 4.340 -0.001 0.000 0.257 57 Q C -0.053 176.050 176.000 0.170 0.000 0.936 57 Q CA -0.497 55.400 55.803 0.157 0.000 0.903 57 Q CB 2.086 30.944 28.738 0.200 0.000 1.263 57 Q HN 0.163 nan 8.270 nan 0.000 0.440 58 V N 4.662 124.633 119.914 0.095 0.000 2.673 58 V HA 0.084 4.204 4.120 -0.001 0.000 0.303 58 V C -0.544 175.539 176.094 -0.019 0.000 1.046 58 V CA 0.105 62.438 62.300 0.055 0.000 1.126 58 V CB 1.040 32.867 31.823 0.007 0.000 0.934 58 V HN 0.621 nan 8.190 nan 0.000 0.487 59 V N 9.904 129.828 119.914 0.016 0.000 2.406 59 V HA 0.352 4.471 4.120 -0.001 0.000 0.272 59 V C -1.859 174.163 176.094 -0.120 0.000 1.043 59 V CA -1.360 60.913 62.300 -0.044 0.000 0.915 59 V CB 1.160 33.056 31.823 0.121 0.000 0.988 59 V HN 0.878 nan 8.190 nan 0.000 0.466 60 P HA 0.202 nan 4.420 nan 0.000 0.272 60 P C 0.193 177.445 177.300 -0.080 0.000 1.230 60 P CA -0.243 62.767 63.100 -0.151 0.000 0.788 60 P CB 0.168 31.758 31.700 -0.185 0.000 0.949 61 T N -1.077 113.444 114.554 -0.055 0.000 2.855 61 T HA 0.034 4.383 4.350 -0.001 0.000 0.322 61 T C 1.603 176.277 174.700 -0.043 0.000 1.088 61 T CA -0.291 61.780 62.100 -0.049 0.000 1.104 61 T CB -0.118 68.731 68.868 -0.031 0.000 0.996 61 T HN 0.205 nan 8.240 nan 0.000 0.549 62 L N 1.470 122.642 121.223 -0.085 0.000 2.042 62 L HA -0.132 4.208 4.340 -0.001 0.000 0.210 62 L C 3.161 180.090 176.870 0.100 0.000 1.076 62 L CA 1.828 56.617 54.840 -0.084 0.000 0.749 62 L CB -1.120 40.820 42.059 -0.199 0.000 0.893 62 L HN 0.955 nan 8.230 nan 0.000 0.432 63 A N -0.479 122.378 122.820 0.062 0.000 1.930 63 A HA -0.121 4.198 4.320 -0.001 0.000 0.217 63 A C 2.344 179.970 177.584 0.070 0.000 1.175 63 A CA 1.577 53.659 52.037 0.075 0.000 0.627 63 A CB -0.723 18.303 19.000 0.043 0.000 0.815 63 A HN 0.193 nan 8.150 nan 0.000 0.443 64 V N -0.010 119.932 119.914 0.047 0.000 2.295 64 V HA -0.228 3.891 4.120 -0.001 0.000 0.246 64 V C 2.788 178.925 176.094 0.071 0.000 1.049 64 V CA 2.396 64.721 62.300 0.041 0.000 1.024 64 V CB -0.818 31.009 31.823 0.007 0.000 0.648 64 V HN 0.567 nan 8.190 nan 0.000 0.447 65 S N -0.779 114.985 115.700 0.107 0.000 2.382 65 S HA -0.192 4.278 4.470 -0.001 0.000 0.228 65 S C 1.978 176.678 174.600 0.166 0.000 1.027 65 S CA 1.306 59.608 58.200 0.169 0.000 0.991 65 S CB -0.250 63.112 63.200 0.271 0.000 0.823 65 S HN 0.552 nan 8.310 nan 0.000 0.469 66 K N 1.503 122.010 120.400 0.178 0.000 2.026 66 K HA -0.091 4.229 4.320 -0.001 0.000 0.208 66 K C 2.189 178.820 176.600 0.051 0.000 1.048 66 K CA 1.111 57.452 56.287 0.090 0.000 0.929 66 K CB -0.304 32.258 32.500 0.103 0.000 0.713 66 K HN 0.353 nan 8.250 nan 0.000 0.439 67 N N 1.362 120.098 118.700 0.060 0.000 2.120 67 N HA -0.181 4.559 4.740 -0.001 0.000 0.188 67 N C 1.456 176.993 175.510 0.044 0.000 1.024 67 N CA 1.308 54.384 53.050 0.043 0.000 0.852 67 N CB 0.140 38.654 38.487 0.045 0.000 1.003 67 N HN 0.147 nan 8.380 nan 0.000 0.424 68 K N 0.390 120.829 120.400 0.065 0.000 2.097 68 K HA -0.040 4.280 4.320 -0.001 0.000 0.206 68 K C 2.126 178.768 176.600 0.069 0.000 1.049 68 K CA 1.109 57.445 56.287 0.081 0.000 0.933 68 K CB -0.097 32.467 32.500 0.106 0.000 0.717 68 K HN 0.212 nan 8.250 nan 0.000 0.442 69 A N 1.487 124.338 122.820 0.052 0.000 1.930 69 A HA -0.106 4.214 4.320 -0.001 0.000 0.217 69 A C 2.096 179.671 177.584 -0.016 0.000 1.175 69 A CA 1.058 53.108 52.037 0.021 0.000 0.627 69 A CB -0.567 18.430 19.000 -0.006 0.000 0.815 69 A HN 0.143 nan 8.150 nan 0.000 0.443 70 L N -0.800 120.411 121.223 -0.019 0.000 2.042 70 L HA -0.302 4.038 4.340 -0.001 0.000 0.210 70 L C 2.930 179.754 176.870 -0.076 0.000 1.076 70 L CA 1.849 56.664 54.840 -0.041 0.000 0.749 70 L CB -0.648 41.398 42.059 -0.022 0.000 0.893 70 L HN 0.518 nan 8.230 nan 0.000 0.432 71 Q N -0.524 119.235 119.800 -0.067 0.000 2.050 71 Q HA -0.186 4.154 4.340 -0.001 0.000 0.202 71 Q C 2.445 178.262 176.000 -0.305 0.000 0.980 71 Q CA 1.599 57.314 55.803 -0.147 0.000 0.840 71 Q CB -0.269 28.431 28.738 -0.063 0.000 0.898 71 Q HN 0.562 nan 8.270 nan 0.000 0.424 72 A N 0.942 123.679 122.820 -0.138 0.000 1.902 72 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 72 A C 2.057 179.518 177.584 -0.205 0.000 1.181 72 A CA 1.226 53.208 52.037 -0.093 0.000 0.623 72 A CB -0.698 18.424 19.000 0.203 0.000 0.818 72 A HN 0.313 nan 8.150 nan 0.000 0.443 73 I N -0.247 120.237 120.570 -0.144 0.000 2.208 73 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 73 I C 2.474 178.460 176.117 -0.218 0.000 1.097 73 I CA 1.397 62.609 61.300 -0.147 0.000 1.363 73 I CB -0.338 37.602 38.000 -0.098 0.000 1.051 73 I HN 0.310 nan 8.210 nan 0.000 0.413 74 E N 0.421 120.462 120.200 -0.264 0.000 2.077 74 E HA -0.183 4.167 4.350 -0.001 0.000 0.193 74 E C 2.299 178.611 176.600 -0.481 0.000 0.989 74 E CA 1.104 57.334 56.400 -0.283 0.000 0.800 74 E CB -0.225 29.341 29.700 -0.222 0.000 0.746 74 E HN 0.384 nan 8.360 nan 0.000 0.452 75 L N 1.006 121.753 121.223 -0.792 0.000 2.027 75 L HA -0.157 4.182 4.340 -0.001 0.000 0.206 75 L C 2.641 179.150 176.870 -0.600 0.000 1.074 75 L CA 1.446 55.667 54.840 -1.031 0.000 0.745 75 L CB -1.225 39.674 42.059 -1.933 0.000 0.898 75 L HN 0.254 nan 8.230 nan 0.000 0.433 76 Q N 0.082 119.638 119.800 -0.406 0.000 2.045 76 Q HA -0.245 4.095 4.340 -0.001 0.000 0.206 76 Q C 2.395 178.300 176.000 -0.159 0.000 0.991 76 Q CA 1.892 57.596 55.803 -0.164 0.000 0.851 76 Q CB -0.093 28.598 28.738 -0.079 0.000 0.911 76 Q HN 0.464 nan 8.270 nan 0.000 0.418 77 L N -0.008 121.119 121.223 -0.161 0.000 2.042 77 L HA -0.212 4.128 4.340 -0.001 0.000 0.210 77 L C 2.614 179.418 176.870 -0.109 0.000 1.076 77 L CA 1.717 56.489 54.840 -0.112 0.000 0.749 77 L CB -0.815 41.190 42.059 -0.091 0.000 0.893 77 L HN 0.297 nan 8.230 nan 0.000 0.432 78 T N 0.425 114.888 114.554 -0.151 0.000 2.684 78 T HA -0.182 4.168 4.350 -0.001 0.000 0.267 78 T C 1.960 176.569 174.700 -0.152 0.000 1.036 78 T CA 1.389 63.416 62.100 -0.122 0.000 1.148 78 T CB -0.290 68.510 68.868 -0.113 0.000 0.863 78 T HN 0.206 nan 8.240 nan 0.000 0.436 79 L N 0.517 121.621 121.223 -0.198 0.000 2.083 79 L HA -0.079 4.260 4.340 -0.001 0.000 0.209 79 L C 2.677 179.478 176.870 -0.115 0.000 1.083 79 L CA 1.357 56.069 54.840 -0.214 0.000 0.752 79 L CB -0.589 41.369 42.059 -0.168 0.000 0.899 79 L HN 0.342 nan 8.230 nan 0.000 0.433 80 E N -0.437 119.717 120.200 -0.077 0.000 2.106 80 E HA -0.164 4.185 4.350 -0.001 0.000 0.192 80 E C 2.111 178.731 176.600 0.033 0.000 0.984 80 E CA 1.592 57.984 56.400 -0.013 0.000 0.806 80 E CB -0.026 29.650 29.700 -0.039 0.000 0.750 80 E HN 0.397 nan 8.360 nan 0.000 0.458 81 T N 1.290 115.842 114.554 -0.003 0.000 2.821 81 T HA -0.097 4.253 4.350 -0.001 0.000 0.267 81 T C 1.774 176.492 174.700 0.031 0.000 1.046 81 T CA 0.659 62.771 62.100 0.019 0.000 1.139 81 T CB 0.004 68.879 68.868 0.012 0.000 0.871 81 T HN 0.071 nan 8.240 nan 0.000 0.454 82 I N 0.358 120.915 120.570 -0.021 0.000 2.252 82 I HA -0.099 4.070 4.170 -0.001 0.000 0.245 82 I C 2.113 178.234 176.117 0.008 0.000 1.102 82 I CA 1.217 62.500 61.300 -0.029 0.000 1.385 82 I CB -1.301 36.520 38.000 -0.298 0.000 1.064 82 I HN 0.267 nan 8.210 nan 0.000 0.414 83 Y N 2.915 123.151 120.300 -0.106 0.000 2.193 83 Y HA -0.247 4.303 4.550 -0.001 0.000 0.285 83 Y C 2.057 177.946 175.900 -0.018 0.000 1.166 83 Y CA 1.768 59.833 58.100 -0.059 0.000 1.181 83 Y CB -0.255 38.165 38.460 -0.067 0.000 0.976 83 Y HN 0.263 nan 8.280 nan 0.000 0.520 84 N N 0.025 118.752 118.700 0.044 0.000 2.461 84 N HA 0.001 4.741 4.740 -0.001 0.000 0.188 84 N C 0.374 175.850 175.510 -0.056 0.000 1.134 84 N CA 0.786 53.824 53.050 -0.020 0.000 0.878 84 N CB -0.165 38.347 38.487 0.042 0.000 0.972 84 N HN 0.357 nan 8.380 nan 0.000 0.456 85 S N -0.229 115.442 115.700 -0.049 0.000 2.768 85 S HA 0.160 4.629 4.470 -0.001 0.000 0.300 85 S C 1.209 175.722 174.600 -0.146 0.000 1.122 85 S CA -0.694 57.463 58.200 -0.071 0.000 0.995 85 S CB 1.223 64.428 63.200 0.008 0.000 1.195 85 S HN 0.231 nan 8.310 nan 0.000 0.547 86 Q N -0.491 119.136 119.800 -0.289 0.000 2.364 86 Q HA -0.086 4.253 4.340 -0.001 0.000 0.207 86 Q C 0.753 176.599 176.000 -0.257 0.000 0.970 86 Q CA 1.387 57.002 55.803 -0.314 0.000 0.888 86 Q CB -0.849 27.637 28.738 -0.420 0.000 0.951 86 Q HN 0.869 nan 8.270 nan 0.000 0.469 87 Y N 0.345 120.744 120.300 0.166 0.000 2.490 87 Y HA 0.125 4.674 4.550 -0.000 0.000 0.281 87 Y C 2.551 178.638 175.900 0.313 0.000 1.174 87 Y CA 0.244 58.512 58.100 0.280 0.000 1.295 87 Y CB 0.289 39.019 38.460 0.449 0.000 1.062 87 Y HN 0.184 nan 8.280 nan 0.000 0.522 88 S N 1.246 117.077 115.700 0.218 0.000 2.374 88 S HA -0.257 4.213 4.470 -0.001 0.000 0.227 88 S C 1.358 176.109 174.600 0.251 0.000 1.037 88 S CA 2.017 60.301 58.200 0.141 0.000 1.024 88 S CB -0.469 62.629 63.200 -0.171 0.000 0.861 88 S HN 0.648 nan 8.310 nan 0.000 0.456 89 N N 0.968 119.776 118.700 0.179 0.000 2.370 89 N HA 0.112 4.851 4.740 -0.001 0.000 0.198 89 N C -0.044 175.578 175.510 0.187 0.000 1.156 89 N CA -0.082 53.069 53.050 0.168 0.000 0.839 89 N CB 0.268 38.805 38.487 0.082 0.000 0.989 89 N HN 0.582 nan 8.380 nan 0.000 0.468 90 E N 1.100 121.444 120.200 0.240 0.000 2.410 90 E HA 0.085 4.435 4.350 -0.001 0.000 0.255 90 E C -0.040 176.502 176.600 -0.097 0.000 1.194 90 E CA 0.005 56.408 56.400 0.005 0.000 0.955 90 E CB 0.818 30.374 29.700 -0.240 0.000 0.988 90 E HN 0.056 nan 8.360 nan 0.000 0.461 91 K N 0.739 121.019 120.400 -0.201 0.000 2.350 91 K HA 0.120 4.440 4.320 -0.001 0.000 0.279 91 K C -1.298 175.056 176.600 -0.411 0.000 1.027 91 K CA 0.319 56.522 56.287 -0.140 0.000 0.969 91 K CB 0.441 32.898 32.500 -0.071 0.000 0.954 91 K HN 0.316 nan 8.250 nan 0.000 0.474 92 W N 1.714 123.078 121.300 0.107 0.000 2.715 92 W HA 0.167 4.827 4.660 -0.000 0.000 0.331 92 W C 0.094 176.719 176.519 0.176 0.000 1.031 92 W CA -0.720 56.688 57.345 0.105 0.000 1.237 92 W CB 1.574 31.134 29.460 0.166 0.000 1.378 92 W HN 0.539 nan 8.180 nan 0.000 0.454 93 T N -0.226 114.457 114.554 0.216 0.000 2.912 93 T HA 0.255 4.605 4.350 -0.001 0.000 0.280 93 T C 0.703 175.331 174.700 -0.121 0.000 0.989 93 T CA -0.603 61.575 62.100 0.130 0.000 0.995 93 T CB 1.292 70.204 68.868 0.074 0.000 1.077 93 T HN 0.317 nan 8.240 nan 0.000 0.531 94 L N 0.655 121.797 121.223 -0.135 0.000 2.046 94 L HA -0.027 4.312 4.340 -0.001 0.000 0.208 94 L C 2.820 179.618 176.870 -0.120 0.000 1.077 94 L CA 1.740 56.420 54.840 -0.266 0.000 0.747 94 L CB -1.199 40.791 42.059 -0.116 0.000 0.896 94 L HN 0.754 nan 8.230 nan 0.000 0.432 95 Q N -0.626 119.160 119.800 -0.024 0.000 2.119 95 Q HA -0.180 4.160 4.340 -0.001 0.000 0.201 95 Q C 1.776 177.813 176.000 0.061 0.000 0.972 95 Q CA 1.423 57.249 55.803 0.039 0.000 0.847 95 Q CB -0.125 28.650 28.738 0.061 0.000 0.903 95 Q HN 0.560 nan 8.270 nan 0.000 0.433 96 D N -0.121 120.307 120.400 0.045 0.000 2.158 96 D HA -0.144 4.496 4.640 -0.001 0.000 0.197 96 D C 1.612 177.959 176.300 0.080 0.000 0.995 96 D CA 1.469 55.514 54.000 0.074 0.000 0.846 96 D CB 0.048 40.919 40.800 0.118 0.000 0.941 96 D HN 0.285 nan 8.370 nan 0.000 0.456 97 V N -1.061 118.877 119.914 0.040 0.000 3.342 97 V HA 0.224 4.343 4.120 -0.001 0.000 0.322 97 V C 0.549 176.808 176.094 0.275 0.000 1.370 97 V CA -0.257 62.098 62.300 0.091 0.000 1.170 97 V CB -0.416 31.422 31.823 0.026 0.000 1.101 97 V HN 0.001 nan 8.190 nan 0.000 0.442 98 S N -0.014 115.825 115.700 0.233 0.000 2.617 98 S HA 0.432 4.902 4.470 -0.001 0.000 0.269 98 S C 0.769 175.555 174.600 0.309 0.000 1.292 98 S CA -0.125 58.278 58.200 0.338 0.000 1.010 98 S CB 1.881 65.202 63.200 0.203 0.000 0.944 98 S HN 0.365 nan 8.310 nan 0.000 0.536 99 L N 1.080 122.525 121.223 0.371 0.000 2.141 99 L HA 0.044 4.383 4.340 -0.001 0.000 0.209 99 L C 2.521 179.515 176.870 0.207 0.000 1.094 99 L CA 1.967 56.941 54.840 0.224 0.000 0.763 99 L CB -0.987 41.221 42.059 0.248 0.000 0.908 99 L HN 1.030 nan 8.230 nan 0.000 0.437 100 E N -0.826 119.493 120.200 0.197 0.000 2.033 100 E HA -0.242 4.108 4.350 -0.001 0.000 0.199 100 E C 2.077 178.777 176.600 0.167 0.000 1.011 100 E CA 2.258 58.758 56.400 0.166 0.000 0.815 100 E CB -0.138 29.652 29.700 0.151 0.000 0.755 100 E HN 0.368 nan 8.360 nan 0.000 0.451 101 V N 0.347 120.359 119.914 0.163 0.000 2.287 101 V HA -0.268 3.851 4.120 -0.001 0.000 0.248 101 V C 2.169 178.260 176.094 -0.004 0.000 1.053 101 V CA 2.129 64.488 62.300 0.098 0.000 1.027 101 V CB -0.737 31.119 31.823 0.055 0.000 0.646 101 V HN 0.425 nan 8.190 nan 0.000 0.447 102 Y N 0.278 120.528 120.300 -0.084 0.000 2.207 102 Y HA -0.179 4.370 4.550 -0.001 0.000 0.287 102 Y C 2.041 177.876 175.900 -0.108 0.000 1.156 102 Y CA 1.611 59.627 58.100 -0.140 0.000 1.182 102 Y CB -0.059 38.316 38.460 -0.141 0.000 0.979 102 Y HN 0.173 nan 8.280 nan 0.000 0.521 103 L N -0.580 120.680 121.223 0.061 0.000 2.592 103 L HA 0.073 4.412 4.340 -0.001 0.000 0.227 103 L C 0.598 177.487 176.870 0.031 0.000 1.127 103 L CA -0.041 54.813 54.840 0.023 0.000 0.884 103 L CB -0.411 41.706 42.059 0.095 0.000 1.065 103 L HN -0.033 nan 8.230 nan 0.000 0.457 104 T N 1.071 115.657 114.554 0.054 0.000 2.913 104 T HA 0.396 4.746 4.350 -0.001 0.000 0.297 104 T C 0.554 175.319 174.700 0.108 0.000 1.029 104 T CA -0.474 61.721 62.100 0.160 0.000 1.104 104 T CB 1.472 70.547 68.868 0.345 0.000 0.964 104 T HN 0.243 nan 8.240 nan 0.000 0.532 105 A N 5.104 128.043 122.820 0.197 0.000 2.511 105 A HA 0.363 4.682 4.320 -0.001 0.000 0.242 105 A C -2.049 175.525 177.584 -0.016 0.000 1.069 105 A CA -1.078 51.061 52.037 0.170 0.000 0.763 105 A CB -0.336 18.899 19.000 0.393 0.000 1.001 105 A HN 0.527 nan 8.150 nan 0.000 0.498 106 P HA 0.130 nan 4.420 nan 0.000 0.282 106 P C 0.104 177.250 177.300 -0.258 0.000 1.262 106 P CA 0.031 62.969 63.100 -0.269 0.000 0.773 106 P CB 0.886 32.379 31.700 -0.346 0.000 0.879 107 T N 2.108 116.578 114.554 -0.139 0.000 2.900 107 T HA 0.356 4.705 4.350 -0.001 0.000 0.307 107 T C 1.308 175.786 174.700 -0.370 0.000 1.065 107 T CA 1.520 63.493 62.100 -0.212 0.000 1.105 107 T CB -0.705 68.111 68.868 -0.086 0.000 0.979 107 T HN 0.767 nan 8.240 nan 0.000 0.544 108 G N 1.746 110.146 108.800 -0.666 0.000 2.147 108 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.244 108 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.244 108 G C 0.186 174.428 174.900 -1.098 0.000 1.005 108 G CA -0.049 44.490 45.100 -0.935 0.000 0.713 108 G HN 0.956 nan 8.290 nan 0.000 0.515 109 C N 0.895 119.524 119.300 -1.117 0.000 2.481 109 C HA 0.600 5.060 4.460 -0.001 0.000 0.324 109 C C 0.590 175.326 174.990 -0.423 0.000 1.170 109 C CA -1.358 57.298 59.018 -0.603 0.000 1.361 109 C CB 0.939 28.364 27.740 -0.525 0.000 1.977 109 C HN 0.422 nan 8.230 nan 0.000 0.459 110 I N 4.378 124.906 120.570 -0.070 0.000 2.692 110 I HA 0.263 4.433 4.170 -0.001 0.000 0.284 110 I C 0.337 176.441 176.117 -0.022 0.000 1.159 110 I CA 0.898 62.209 61.300 0.018 0.000 1.423 110 I CB 0.123 38.146 38.000 0.038 0.000 1.380 110 I HN 0.738 nan 8.210 nan 0.000 0.580 111 K N 5.895 126.201 120.400 -0.157 0.000 2.551 111 K HA 0.686 5.006 4.320 -0.001 0.000 0.269 111 K C -1.368 175.157 176.600 -0.124 0.000 0.949 111 K CA -1.109 55.021 56.287 -0.261 0.000 0.849 111 K CB 2.938 34.835 32.500 -1.005 0.000 1.411 111 K HN 0.570 nan 8.250 nan 0.000 0.432 112 K N -0.446 119.994 120.400 0.066 0.000 2.430 112 K HA 0.439 4.758 4.320 -0.001 0.000 0.268 112 K C -0.780 175.909 176.600 0.148 0.000 1.043 112 K CA -1.113 55.152 56.287 -0.036 0.000 0.899 112 K CB 0.850 33.092 32.500 -0.430 0.000 1.472 112 K HN 0.687 nan 8.250 nan 0.000 0.451 113 H N -0.988 118.240 119.070 0.262 0.000 2.750 113 H HA -0.120 4.436 4.556 -0.001 0.000 0.327 113 H C 0.043 175.564 175.328 0.321 0.000 1.199 113 H CA 0.891 57.066 56.048 0.212 0.000 1.149 113 H CB -1.917 27.896 29.762 0.084 0.000 1.543 113 H HN 0.897 nan 8.280 nan 0.000 0.427 114 G N 0.276 109.264 108.800 0.312 0.000 2.444 114 G HA2 0.477 4.437 3.960 -0.001 0.000 0.268 114 G HA3 0.477 4.437 3.960 -0.001 0.000 0.268 114 G C -0.306 174.596 174.900 0.004 0.000 1.203 114 G CA -0.243 44.772 45.100 -0.142 0.000 0.835 114 G HN 0.477 nan 8.290 nan 0.000 0.543 115 Y N -2.019 118.131 120.300 -0.250 0.000 2.638 115 Y HA 0.693 5.243 4.550 -0.001 0.000 0.335 115 Y C -0.151 175.666 175.900 -0.139 0.000 1.155 115 Y CA -1.418 56.602 58.100 -0.133 0.000 1.046 115 Y CB 0.698 39.125 38.460 -0.055 0.000 1.303 115 Y HN 0.482 nan 8.280 nan 0.000 0.460 116 T N 2.158 116.710 114.554 -0.003 0.000 2.889 116 T HA 0.546 4.896 4.350 -0.001 0.000 0.291 116 T C -0.729 173.943 174.700 -0.046 0.000 0.995 116 T CA -0.499 61.544 62.100 -0.095 0.000 1.092 116 T CB 1.285 70.106 68.868 -0.079 0.000 0.954 116 T HN 0.543 nan 8.240 nan 0.000 0.506 117 V N 3.069 122.937 119.914 -0.078 0.000 2.555 117 V HA 0.485 4.605 4.120 -0.001 0.000 0.302 117 V C -0.060 175.998 176.094 -0.059 0.000 1.038 117 V CA -0.823 61.483 62.300 0.011 0.000 0.887 117 V CB 1.780 33.654 31.823 0.085 0.000 0.991 117 V HN 0.963 nan 8.190 nan 0.000 0.434 118 E N 4.218 124.356 120.200 -0.104 0.000 2.199 118 E HA 0.726 5.076 4.350 -0.001 0.000 0.269 118 E C -1.917 174.607 176.600 -0.127 0.000 0.899 118 E CA -0.638 55.642 56.400 -0.199 0.000 0.772 118 E CB 2.303 31.783 29.700 -0.366 0.000 1.155 118 E HN 0.349 nan 8.360 nan 0.000 0.408 119 V N 3.891 123.685 119.914 -0.199 0.000 2.444 119 V HA 0.235 4.354 4.120 -0.001 0.000 0.294 119 V C -0.563 175.286 176.094 -0.409 0.000 1.022 119 V CA -0.744 61.279 62.300 -0.460 0.000 0.850 119 V CB 1.512 32.720 31.823 -1.024 0.000 0.992 119 V HN 0.745 nan 8.190 nan 0.000 0.426 120 Q N 3.916 123.556 119.800 -0.266 0.000 2.340 120 Q HA 0.426 4.766 4.340 -0.001 0.000 0.259 120 Q C -0.314 175.615 176.000 -0.118 0.000 0.964 120 Q CA -0.335 55.399 55.803 -0.115 0.000 0.900 120 Q CB 1.405 30.160 28.738 0.028 0.000 1.228 120 Q HN 0.746 nan 8.270 nan 0.000 0.449 121 F N 0.789 120.818 119.950 0.132 0.000 2.797 121 F HA 0.018 4.545 4.527 -0.001 0.000 0.302 121 F C 1.202 177.110 175.800 0.180 0.000 1.130 121 F CA 0.495 58.615 58.000 0.200 0.000 1.387 121 F CB 0.528 39.628 39.000 0.167 0.000 1.107 121 F HN 0.587 nan 8.300 nan 0.000 0.577 122 D N -1.767 118.781 120.400 0.246 0.000 1.664 122 D HA 0.123 4.763 4.640 -0.001 0.000 0.621 122 D C 0.252 176.621 176.300 0.115 0.000 0.872 122 D CA 0.804 54.910 54.000 0.176 0.000 1.120 122 D CB 0.395 41.297 40.800 0.170 0.000 1.606 122 D HN 0.015 nan 8.370 nan 0.000 0.511 123 G N 1.398 110.257 108.800 0.099 0.000 2.684 123 G HA2 0.410 4.370 3.960 -0.001 0.000 0.289 123 G HA3 0.410 4.370 3.960 -0.001 0.000 0.289 123 G C -1.101 173.827 174.900 0.048 0.000 1.416 123 G CA -0.448 44.691 45.100 0.065 0.000 1.235 123 G HN -0.076 nan 8.290 nan 0.000 0.576 128 T N 2.669 117.285 114.554 0.103 0.000 2.815 128 T HA 0.465 4.815 4.350 -0.001 0.000 0.289 128 T C 0.196 174.949 174.700 0.089 0.000 1.000 128 T CA -0.465 61.696 62.100 0.102 0.000 0.958 128 T CB 1.133 70.029 68.868 0.047 0.000 0.944 128 T HN 0.184 nan 8.240 nan 0.000 0.442 129 M N 2.676 122.351 119.600 0.124 0.000 2.478 129 M HA 0.441 4.921 4.480 -0.001 0.000 0.327 129 M C -0.543 175.717 176.300 -0.066 0.000 1.187 129 M CA -0.606 54.683 55.300 -0.017 0.000 1.022 129 M CB 1.287 33.889 32.600 0.005 0.000 1.629 129 M HN 0.585 nan 8.290 nan 0.000 0.461 130 H N 1.341 120.149 119.070 -0.436 0.000 2.489 130 H HA 0.594 5.149 4.556 -0.001 0.000 0.343 130 H C -1.498 173.539 175.328 -0.485 0.000 1.086 130 H CA -0.146 55.714 56.048 -0.313 0.000 1.198 130 H CB 1.036 30.693 29.762 -0.175 0.000 1.490 130 H HN 0.412 nan 8.280 nan 0.000 0.504 131 Y N 0.177 120.507 120.300 0.050 0.000 2.545 131 Y HA 0.381 4.931 4.550 -0.000 0.000 0.348 131 Y C 0.116 175.978 175.900 -0.063 0.000 1.002 131 Y CA -0.931 57.204 58.100 0.060 0.000 1.039 131 Y CB 2.003 40.545 38.460 0.137 0.000 1.271 131 Y HN 0.455 nan 8.280 nan 0.000 0.467 132 T N 2.480 117.060 114.554 0.045 0.000 2.767 132 T HA 0.234 4.583 4.350 -0.001 0.000 0.288 132 T C -0.525 173.904 174.700 -0.452 0.000 0.963 132 T CA -0.698 61.211 62.100 -0.319 0.000 1.019 132 T CB 0.260 68.844 68.868 -0.474 0.000 0.923 132 T HN 0.582 nan 8.240 nan 0.000 0.468 133 N N 1.627 119.872 118.700 -0.758 0.000 2.459 133 N HA 0.578 5.318 4.740 -0.001 0.000 0.288 133 N C -1.512 173.502 175.510 -0.826 0.000 1.186 133 N CA -0.900 51.764 53.050 -0.645 0.000 0.917 133 N CB 1.460 39.584 38.487 -0.604 0.000 1.219 133 N HN 0.493 nan 8.380 nan 0.000 0.525 134 W N 0.042 121.341 121.300 -0.001 0.000 2.839 134 W HA 0.243 4.903 4.660 -0.000 0.000 0.334 134 W C 1.117 177.768 176.519 0.221 0.000 1.064 134 W CA -0.586 56.824 57.345 0.109 0.000 1.236 134 W CB 1.675 31.135 29.460 -0.001 0.000 1.405 134 W HN 0.559 nan 8.180 nan 0.000 0.478 135 T N -2.425 112.456 114.554 0.545 0.000 2.985 135 T HA -0.054 4.296 4.350 -0.001 0.000 0.266 135 T C 0.131 175.017 174.700 0.310 0.000 1.076 135 T CA 1.063 63.421 62.100 0.430 0.000 1.135 135 T CB -0.272 68.860 68.868 0.439 0.000 0.890 135 T HN 0.333 nan 8.240 nan 0.000 0.480 136 H N 0.096 119.242 119.070 0.127 0.000 2.860 136 H HA 0.623 5.178 4.556 -0.000 0.000 0.312 136 H C -0.989 174.164 175.328 -0.292 0.000 0.995 136 H CA -1.183 54.786 56.048 -0.131 0.000 1.311 136 H CB 0.732 30.468 29.762 -0.044 0.000 1.478 136 H HN 0.270 nan 8.280 nan 0.000 0.508 137 I N 3.707 124.026 120.570 -0.418 0.000 2.389 137 I HA 0.193 4.362 4.170 -0.001 0.000 0.288 137 I C -0.750 174.988 176.117 -0.632 0.000 0.999 137 I CA -0.812 60.206 61.300 -0.471 0.000 1.129 137 I CB 1.186 38.887 38.000 -0.499 0.000 1.288 137 I HN 0.490 nan 8.210 nan 0.000 0.444 138 Y N 6.437 126.568 120.300 -0.281 0.000 2.404 138 Y HA 0.325 4.874 4.550 -0.001 0.000 0.344 138 Y C 0.215 175.945 175.900 -0.283 0.000 0.970 138 Y CA -0.750 57.212 58.100 -0.230 0.000 1.180 138 Y CB 0.621 39.030 38.460 -0.084 0.000 1.138 138 Y HN 0.299 nan 8.280 nan 0.000 0.510 139 I N 4.049 124.465 120.570 -0.256 0.000 2.278 139 I HA 0.069 4.239 4.170 -0.001 0.000 0.296 139 I C -0.116 175.920 176.117 -0.136 0.000 1.121 139 I CA -0.522 60.576 61.300 -0.336 0.000 1.267 139 I CB -0.470 37.112 38.000 -0.697 0.000 1.447 139 I HN 0.600 nan 8.210 nan 0.000 0.509 140 C N 6.496 125.753 119.300 -0.072 0.000 2.307 140 C HA 0.443 4.902 4.460 -0.001 0.000 0.340 140 C C 0.998 175.990 174.990 0.003 0.000 1.275 140 C CA -0.400 58.619 59.018 0.001 0.000 1.811 140 C CB 0.633 28.379 27.740 0.010 0.000 2.372 140 C HN 0.740 nan 8.230 nan 0.000 0.531 141 E N 1.335 121.555 120.200 0.034 0.000 2.518 141 E HA 0.221 4.571 4.350 -0.001 0.000 0.241 141 E C 0.468 177.088 176.600 0.033 0.000 0.899 141 E CA -0.585 55.838 56.400 0.039 0.000 0.888 141 E CB 0.787 30.527 29.700 0.068 0.000 1.426 141 E HN 0.539 nan 8.360 nan 0.000 0.401 142 E N 0.307 120.526 120.200 0.031 0.000 2.077 142 E HA -0.144 4.206 4.350 -0.001 0.000 0.193 142 E C 0.879 177.493 176.600 0.023 0.000 0.989 142 E CA 1.660 58.073 56.400 0.022 0.000 0.800 142 E CB 0.013 29.725 29.700 0.020 0.000 0.746 142 E HN 0.405 nan 8.360 nan 0.000 0.452 143 A N -0.084 122.756 122.820 0.032 0.000 2.610 143 A HA 0.435 4.755 4.320 -0.001 0.000 0.291 143 A C -0.096 177.514 177.584 0.043 0.000 1.116 143 A CA 0.046 52.102 52.037 0.032 0.000 0.963 143 A CB 0.257 19.273 19.000 0.027 0.000 1.220 143 A HN 0.134 nan 8.150 nan 0.000 0.530 144 S N -1.767 113.968 115.700 0.058 0.000 2.611 144 S HA 0.696 5.165 4.470 -0.001 0.000 0.268 144 S C -1.423 173.244 174.600 0.111 0.000 1.156 144 S CA -0.213 58.036 58.200 0.082 0.000 0.817 144 S CB 1.476 64.730 63.200 0.089 0.000 1.122 144 S HN 1.361 nan 8.310 nan 0.000 0.466 145 V N 0.683 120.695 119.914 0.164 0.000 2.851 145 V HA 0.824 4.944 4.120 -0.001 0.000 0.307 145 V C -1.530 174.766 176.094 0.337 0.000 1.129 145 V CA 0.063 62.498 62.300 0.224 0.000 0.932 145 V CB 2.027 34.007 31.823 0.262 0.000 1.024 145 V HN 1.239 nan 8.190 nan 0.000 0.426 146 T N 5.130 119.825 114.554 0.235 0.000 2.881 146 T HA 0.456 4.806 4.350 -0.001 0.000 0.290 146 T C -0.888 173.779 174.700 -0.055 0.000 1.000 146 T CA -0.330 61.909 62.100 0.231 0.000 0.978 146 T CB 1.669 70.685 68.868 0.247 0.000 0.997 146 T HN 0.771 nan 8.240 nan 0.000 0.443 147 V N 4.901 124.669 119.914 -0.243 0.000 2.498 147 V HA 0.685 4.805 4.120 -0.001 0.000 0.279 147 V C -0.031 175.841 176.094 -0.368 0.000 1.048 147 V CA -0.111 61.805 62.300 -0.640 0.000 0.967 147 V CB 0.687 31.890 31.823 -1.034 0.000 0.988 147 V HN 0.772 nan 8.190 nan 0.000 0.473 148 V N 3.931 123.601 119.914 -0.407 0.000 3.046 148 V HA 0.788 4.908 4.120 -0.001 0.000 0.316 148 V C -0.503 175.447 176.094 -0.240 0.000 1.104 148 V CA -0.801 61.359 62.300 -0.233 0.000 1.006 148 V CB 1.901 33.644 31.823 -0.133 0.000 1.058 148 V HN 1.008 nan 8.190 nan 0.000 0.440 149 E N 1.627 121.758 120.200 -0.116 0.000 2.204 149 E HA 0.675 5.025 4.350 -0.001 0.000 0.276 149 E C 0.150 176.772 176.600 0.037 0.000 0.974 149 E CA -0.593 55.770 56.400 -0.062 0.000 0.815 149 E CB 1.741 31.402 29.700 -0.064 0.000 1.119 149 E HN 1.155 nan 8.360 nan 0.000 0.393 150 G N 2.612 111.491 108.800 0.132 0.000 2.380 150 G HA2 0.197 4.157 3.960 -0.001 0.000 0.262 150 G HA3 0.197 4.157 3.960 -0.001 0.000 0.262 150 G C -0.601 174.328 174.900 0.048 0.000 1.243 150 G CA -0.307 44.936 45.100 0.238 0.000 0.865 150 G HN 0.545 nan 8.290 nan 0.000 0.513 151 Q N 0.049 119.712 119.800 -0.228 0.000 2.416 151 Q HA 0.644 4.984 4.340 -0.001 0.000 0.279 151 Q C -1.095 174.644 176.000 -0.436 0.000 1.101 151 Q CA -0.938 54.587 55.803 -0.464 0.000 0.830 151 Q CB 3.106 31.249 28.738 -0.991 0.000 1.402 151 Q HN 0.361 nan 8.270 nan 0.000 0.445 152 V N 1.057 120.890 119.914 -0.135 0.000 2.638 152 V HA 0.354 4.473 4.120 -0.001 0.000 0.306 152 V C -0.975 175.288 176.094 0.281 0.000 1.052 152 V CA -0.756 61.600 62.300 0.094 0.000 0.885 152 V CB 2.015 33.928 31.823 0.150 0.000 0.999 152 V HN 0.696 nan 8.190 nan 0.000 0.424 153 D N 0.663 121.286 120.400 0.371 0.000 2.392 153 D HA 0.310 4.950 4.640 -0.001 0.000 0.246 153 D C 0.353 176.855 176.300 0.335 0.000 1.013 153 D CA -0.465 53.773 54.000 0.396 0.000 0.993 153 D CB 1.788 42.911 40.800 0.540 0.000 1.219 153 D HN 0.530 nan 8.370 nan 0.000 0.538 154 Y N 0.763 121.119 120.300 0.093 0.000 2.224 154 Y HA -0.225 4.324 4.550 -0.001 0.000 0.289 154 Y C 1.465 177.494 175.900 0.214 0.000 1.146 154 Y CA 1.786 59.888 58.100 0.003 0.000 1.182 154 Y CB -0.171 38.042 38.460 -0.412 0.000 0.983 154 Y HN 0.467 nan 8.280 nan 0.000 0.524 155 Y N -0.334 120.117 120.300 0.251 0.000 2.395 155 Y HA 0.290 4.839 4.550 -0.000 0.000 0.293 155 Y C 1.554 177.206 175.900 -0.414 0.000 1.123 155 Y CA 0.537 58.648 58.100 0.019 0.000 1.227 155 Y CB -0.201 38.154 38.460 -0.175 0.000 1.012 155 Y HN 0.136 nan 8.280 nan 0.000 0.552 156 G N -0.879 107.668 108.800 -0.422 0.000 2.360 156 G HA2 0.307 4.267 3.960 -0.001 0.000 0.276 156 G HA3 0.307 4.267 3.960 -0.001 0.000 0.276 156 G C -2.059 172.523 174.900 -0.530 0.000 1.256 156 G CA -1.124 43.228 45.100 -1.247 0.000 0.890 156 G HN -0.085 nan 8.290 nan 0.000 0.486 157 L N 1.050 121.896 121.223 -0.629 0.000 2.317 157 L HA 0.778 5.118 4.340 -0.001 0.000 0.281 157 L C -0.271 176.075 176.870 -0.872 0.000 1.024 157 L CA -0.941 53.499 54.840 -0.666 0.000 0.810 157 L CB 1.417 42.908 42.059 -0.947 0.000 1.240 157 L HN 0.844 nan 8.230 nan 0.000 0.427 158 Y N 1.734 121.610 120.300 -0.707 0.000 2.689 158 Y HA 0.734 5.284 4.550 -0.000 0.000 0.333 158 Y C -1.298 174.599 175.900 -0.005 0.000 1.190 158 Y CA -1.517 56.221 58.100 -0.603 0.000 1.063 158 Y CB 1.360 39.117 38.460 -1.172 0.000 1.294 158 Y HN 0.470 nan 8.280 nan 0.000 0.466 159 Y N -1.348 119.041 120.300 0.148 0.000 2.638 159 Y HA 0.849 5.399 4.550 -0.001 0.000 0.339 159 Y C -1.983 174.016 175.900 0.166 0.000 1.084 159 Y CA -1.959 56.189 58.100 0.079 0.000 1.068 159 Y CB 1.502 40.013 38.460 0.084 0.000 1.294 159 Y HN 0.508 nan 8.280 nan 0.000 0.480 160 V N 2.113 122.220 119.914 0.323 0.000 2.378 160 V HA 0.337 4.456 4.120 -0.001 0.000 0.288 160 V C -1.350 174.952 176.094 0.346 0.000 1.016 160 V CA -0.388 62.061 62.300 0.248 0.000 0.840 160 V CB 0.747 32.676 31.823 0.177 0.000 0.994 160 V HN 0.901 nan 8.190 nan 0.000 0.431 161 H N 3.352 122.556 119.070 0.224 0.000 2.727 161 H HA 0.430 4.986 4.556 -0.000 0.000 0.330 161 H C 0.200 175.594 175.328 0.110 0.000 0.986 161 H CA -0.545 55.614 56.048 0.185 0.000 1.251 161 H CB 0.992 30.920 29.762 0.277 0.000 1.493 161 H HN 0.800 nan 8.280 nan 0.000 0.515 162 E N 3.508 123.535 120.200 -0.289 0.000 2.476 162 E HA -0.254 4.096 4.350 -0.001 0.000 0.251 162 E C 0.843 177.390 176.600 -0.089 0.000 1.130 162 E CA 0.881 57.129 56.400 -0.253 0.000 0.736 162 E CB -1.304 28.160 29.700 -0.393 0.000 1.298 162 E HN 1.210 nan 8.360 nan 0.000 0.400 163 G N -0.671 108.115 108.800 -0.023 0.000 2.225 163 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.254 163 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.254 163 G C 0.301 175.211 174.900 0.016 0.000 0.988 163 G CA 0.311 45.413 45.100 0.003 0.000 0.625 163 G HN 0.357 nan 8.290 nan 0.000 0.527 164 I N 1.425 122.011 120.570 0.027 0.000 2.321 164 I HA 0.368 4.538 4.170 -0.001 0.000 0.291 164 I C 0.813 176.942 176.117 0.021 0.000 0.998 164 I CA -0.820 60.494 61.300 0.024 0.000 1.227 164 I CB 1.462 39.481 38.000 0.031 0.000 1.368 164 I HN 0.140 nan 8.210 nan 0.000 0.466 165 R N 4.985 125.471 120.500 -0.022 0.000 2.267 165 R HA 0.341 4.681 4.340 -0.001 0.000 0.319 165 R C -0.995 175.207 176.300 -0.163 0.000 1.067 165 R CA 0.029 56.077 56.100 -0.086 0.000 0.936 165 R CB 0.630 30.839 30.300 -0.150 0.000 1.006 165 R HN 0.587 nan 8.270 nan 0.000 0.452 166 T N 5.336 119.697 114.554 -0.322 0.000 2.815 166 T HA 0.235 4.584 4.350 -0.001 0.000 0.289 166 T C -1.179 173.294 174.700 -0.378 0.000 1.000 166 T CA -0.356 61.527 62.100 -0.362 0.000 0.958 166 T CB 0.348 68.870 68.868 -0.577 0.000 0.944 166 T HN 0.371 nan 8.240 nan 0.000 0.442 167 Y N 3.235 123.434 120.300 -0.167 0.000 2.359 167 Y HA 0.279 4.829 4.550 -0.001 0.000 0.334 167 Y C 1.053 176.897 175.900 -0.093 0.000 1.058 167 Y CA -1.046 56.950 58.100 -0.173 0.000 1.244 167 Y CB 0.272 38.606 38.460 -0.210 0.000 1.187 167 Y HN 0.764 nan 8.280 nan 0.000 0.510 168 F N -0.220 119.769 119.950 0.065 0.000 2.717 168 F HA 0.482 5.008 4.527 -0.001 0.000 0.295 168 F C -0.421 175.426 175.800 0.077 0.000 1.117 168 F CA -0.465 57.589 58.000 0.090 0.000 1.361 168 F CB -0.161 38.932 39.000 0.155 0.000 1.112 168 F HN 0.050 nan 8.300 nan 0.000 0.594 169 V N 1.980 121.739 119.914 -0.259 0.000 2.623 169 V HA 0.334 4.453 4.120 -0.001 0.000 0.304 169 V C -0.946 174.934 176.094 -0.357 0.000 1.054 169 V CA -0.835 61.335 62.300 -0.216 0.000 0.882 169 V CB 1.879 33.527 31.823 -0.292 0.000 1.002 169 V HN 0.151 nan 8.190 nan 0.000 0.424 170 Q N 3.313 122.957 119.800 -0.260 0.000 2.348 170 Q HA 0.433 4.772 4.340 -0.001 0.000 0.265 170 Q C -0.155 175.681 176.000 -0.273 0.000 0.998 170 Q CA -0.629 54.979 55.803 -0.325 0.000 0.831 170 Q CB 1.626 30.237 28.738 -0.210 0.000 1.251 170 Q HN 0.710 nan 8.270 nan 0.000 0.456 171 F N 1.238 120.997 119.950 -0.318 0.000 2.365 171 F HA -0.103 4.423 4.527 -0.000 0.000 0.300 171 F C 2.055 177.526 175.800 -0.548 0.000 1.090 171 F CA 0.854 58.537 58.000 -0.527 0.000 1.408 171 F CB -0.190 38.242 39.000 -0.946 0.000 1.060 171 F HN 0.487 nan 8.300 nan 0.000 0.534 172 K N 0.419 120.712 120.400 -0.180 0.000 2.209 172 K HA -0.167 4.152 4.320 -0.001 0.000 0.204 172 K C 1.505 178.077 176.600 -0.047 0.000 1.048 172 K CA 1.355 57.620 56.287 -0.036 0.000 0.940 172 K CB -0.082 32.534 32.500 0.194 0.000 0.729 172 K HN 0.114 nan 8.250 nan 0.000 0.451 173 D N 1.235 121.601 120.400 -0.058 0.000 2.092 173 D HA -0.173 4.467 4.640 -0.001 0.000 0.193 173 D C 1.502 177.724 176.300 -0.131 0.000 0.994 173 D CA 1.229 55.189 54.000 -0.066 0.000 0.828 173 D CB -0.290 40.490 40.800 -0.032 0.000 0.963 173 D HN 0.223 nan 8.370 nan 0.000 0.450 174 D N 0.348 120.690 120.400 -0.097 0.000 2.144 174 D HA -0.043 4.597 4.640 -0.001 0.000 0.200 174 D C 2.014 177.990 176.300 -0.541 0.000 0.978 174 D CA 1.018 54.888 54.000 -0.216 0.000 0.833 174 D CB -0.237 40.651 40.800 0.146 0.000 0.961 174 D HN 0.114 nan 8.370 nan 0.000 0.470 175 A N 0.973 123.459 122.820 -0.557 0.000 1.933 175 A HA -0.196 4.124 4.320 -0.001 0.000 0.218 175 A C 1.951 179.411 177.584 -0.207 0.000 1.175 175 A CA 1.377 53.119 52.037 -0.492 0.000 0.628 175 A CB -0.466 18.559 19.000 0.042 0.000 0.814 175 A HN 0.217 nan 8.150 nan 0.000 0.444 176 E N -1.033 119.078 120.200 -0.148 0.000 2.427 176 E HA -0.056 4.294 4.350 -0.001 0.000 0.196 176 E C 1.800 178.289 176.600 -0.184 0.000 1.028 176 E CA 0.796 57.139 56.400 -0.096 0.000 0.864 176 E CB 0.051 29.723 29.700 -0.047 0.000 0.813 176 E HN 0.655 nan 8.360 nan 0.000 0.514 177 K N -0.453 119.730 120.400 -0.362 0.000 2.334 177 K HA -0.008 4.311 4.320 -0.001 0.000 0.195 177 K C 0.735 176.989 176.600 -0.576 0.000 1.045 177 K CA 0.620 56.587 56.287 -0.533 0.000 1.004 177 K CB 0.411 32.437 32.500 -0.790 0.000 0.837 177 K HN 0.049 nan 8.250 nan 0.000 0.510 178 Y N -1.049 119.142 120.300 -0.182 0.000 2.664 178 Y HA 0.286 4.836 4.550 0.000 0.000 0.278 178 Y C 1.182 177.012 175.900 -0.116 0.000 1.130 178 Y CA -0.357 57.644 58.100 -0.166 0.000 1.260 178 Y CB 0.063 38.382 38.460 -0.236 0.000 1.369 178 Y HN -0.131 nan 8.280 nan 0.000 0.499 179 S N 0.144 115.847 115.700 0.004 0.000 2.730 179 S HA 0.269 4.738 4.470 -0.001 0.000 0.284 179 S C 1.091 175.735 174.600 0.073 0.000 1.153 179 S CA -0.559 57.682 58.200 0.067 0.000 0.995 179 S CB 1.535 64.812 63.200 0.128 0.000 1.058 179 S HN 0.247 nan 8.310 nan 0.000 0.552 180 K N 0.508 120.967 120.400 0.098 0.000 2.244 180 K HA 0.182 4.502 4.320 -0.001 0.000 0.200 180 K C -0.200 176.465 176.600 0.108 0.000 1.052 180 K CA 0.267 56.605 56.287 0.085 0.000 0.980 180 K CB -0.105 32.438 32.500 0.071 0.000 0.838 180 K HN 0.488 nan 8.250 nan 0.000 0.481 181 N N 1.339 120.125 118.700 0.142 0.000 2.492 181 N HA 0.044 4.784 4.740 -0.001 0.000 0.289 181 N C -0.813 174.844 175.510 0.245 0.000 1.133 181 N CA -0.130 53.016 53.050 0.160 0.000 0.961 181 N CB 1.547 40.115 38.487 0.134 0.000 1.186 181 N HN -0.073 nan 8.380 nan 0.000 0.493 182 K N 1.900 122.444 120.400 0.240 0.000 2.778 182 K HA 0.297 4.617 4.320 -0.001 0.000 0.238 182 K C -1.441 175.282 176.600 0.204 0.000 1.233 182 K CA -0.136 56.380 56.287 0.381 0.000 1.195 182 K CB -0.193 32.502 32.500 0.325 0.000 1.743 182 K HN 0.217 nan 8.250 nan 0.000 0.418 183 V N 3.439 123.489 119.914 0.226 0.000 2.668 183 V HA 0.496 4.615 4.120 -0.001 0.000 0.304 183 V C -1.346 174.846 176.094 0.162 0.000 1.071 183 V CA -0.745 61.533 62.300 -0.037 0.000 0.894 183 V CB 1.169 32.973 31.823 -0.033 0.000 1.008 183 V HN 0.635 nan 8.190 nan 0.000 0.425 184 W N 3.186 124.601 121.300 0.192 0.000 3.039 184 W HA 0.880 5.540 4.660 -0.001 0.000 0.354 184 W C -0.962 175.572 176.519 0.026 0.000 1.206 184 W CA -1.063 56.273 57.345 -0.016 0.000 1.134 184 W CB 1.166 30.423 29.460 -0.338 0.000 1.493 184 W HN 0.389 nan 8.180 nan 0.000 0.591 185 E N 0.932 121.250 120.200 0.197 0.000 2.246 185 E HA 0.474 4.823 4.350 -0.001 0.000 0.266 185 E C -1.488 175.134 176.600 0.037 0.000 0.880 185 E CA -1.045 55.416 56.400 0.102 0.000 0.762 185 E CB 2.760 32.497 29.700 0.061 0.000 1.180 185 E HN 0.288 nan 8.360 nan 0.000 0.416 186 V N 3.865 123.770 119.914 -0.014 0.000 2.394 186 V HA 0.235 4.354 4.120 -0.001 0.000 0.282 186 V C -0.278 175.719 176.094 -0.161 0.000 1.031 186 V CA -0.634 61.624 62.300 -0.070 0.000 0.881 186 V CB 0.856 32.699 31.823 0.034 0.000 0.982 186 V HN 0.651 nan 8.190 nan 0.000 0.451 187 H N 3.965 123.008 119.070 -0.046 0.000 2.511 187 H HA 0.608 5.164 4.556 0.000 0.000 0.328 187 H C 0.164 175.498 175.328 0.010 0.000 1.044 187 H CA -0.354 55.686 56.048 -0.014 0.000 1.212 187 H CB 2.094 31.835 29.762 -0.036 0.000 1.428 187 H HN 0.707 nan 8.280 nan 0.000 0.483 188 A N 1.898 124.802 122.820 0.140 0.000 2.592 188 A HA 0.427 4.747 4.320 -0.001 0.000 0.290 188 A C 1.316 178.991 177.584 0.152 0.000 0.998 188 A CA 0.115 52.259 52.037 0.179 0.000 0.983 188 A CB 0.075 19.198 19.000 0.206 0.000 1.240 188 A HN 0.913 nan 8.150 nan 0.000 0.535 189 G N -1.839 107.017 108.800 0.093 0.000 2.134 189 G HA2 0.268 4.228 3.960 -0.001 0.000 0.209 189 G HA3 0.268 4.228 3.960 -0.001 0.000 0.209 189 G C 0.718 175.625 174.900 0.012 0.000 0.993 189 G CA 0.367 45.485 45.100 0.030 0.000 0.669 189 G HN 1.873 nan 8.290 nan 0.000 0.519 190 G N -1.283 107.535 108.800 0.031 0.000 2.677 190 G HA2 0.614 4.574 3.960 -0.001 0.000 0.283 190 G HA3 0.614 4.574 3.960 -0.001 0.000 0.283 190 G C -0.444 174.463 174.900 0.012 0.000 1.221 190 G CA 0.302 45.411 45.100 0.015 0.000 0.851 190 G HN 0.755 nan 8.290 nan 0.000 0.504 191 Q N 0.371 120.173 119.800 0.002 0.000 2.286 191 Q HA 0.346 4.686 4.340 -0.001 0.000 0.290 191 Q C 0.366 176.337 176.000 -0.048 0.000 1.049 191 Q CA -0.257 55.536 55.803 -0.016 0.000 0.923 191 Q CB 0.637 29.368 28.738 -0.011 0.000 1.183 191 Q HN 0.343 nan 8.270 nan 0.000 0.383 192 V N 5.803 125.649 119.914 -0.113 0.000 2.814 192 V HA -0.093 4.027 4.120 -0.001 0.000 0.307 192 V C 0.516 176.533 176.094 -0.129 0.000 1.089 192 V CA 0.680 62.829 62.300 -0.252 0.000 1.212 192 V CB 0.073 31.669 31.823 -0.377 0.000 0.912 192 V HN 0.662 nan 8.190 nan 0.000 0.497 193 I N 5.553 126.072 120.570 -0.085 0.000 2.321 193 I HA 0.382 4.551 4.170 -0.001 0.000 0.291 193 I C -0.031 176.114 176.117 0.047 0.000 0.998 193 I CA -0.136 61.176 61.300 0.020 0.000 1.227 193 I CB 0.905 38.986 38.000 0.135 0.000 1.368 193 I HN 0.404 nan 8.210 nan 0.000 0.466 194 L N 5.082 126.273 121.223 -0.054 0.000 2.358 194 L HA 0.422 4.762 4.340 -0.001 0.000 0.268 194 L C 0.219 176.780 176.870 -0.514 0.000 1.032 194 L CA -0.814 53.928 54.840 -0.163 0.000 0.805 194 L CB 1.729 43.688 42.059 -0.168 0.000 1.253 194 L HN 0.633 nan 8.230 nan 0.000 0.452 195 C N 3.233 122.027 119.300 -0.843 0.000 2.590 195 C HA 0.111 4.570 4.460 -0.001 0.000 0.411 195 C C -0.656 173.885 174.990 -0.747 0.000 1.420 195 C CA -0.856 57.309 59.018 -1.422 0.000 1.643 195 C CB -0.332 26.828 27.740 -0.967 0.000 2.528 195 C HN 0.620 nan 8.230 nan 0.000 0.606 196 P HA 0.116 nan 4.420 nan 0.000 0.257 196 P C 0.397 177.577 177.300 -0.199 0.000 1.241 196 P CA 0.593 63.502 63.100 -0.318 0.000 0.816 196 P CB 0.031 31.604 31.700 -0.212 0.000 1.150 197 T N -2.757 111.670 114.554 -0.212 0.000 2.938 197 T HA 0.486 4.836 4.350 -0.001 0.000 0.285 197 T C 0.045 174.671 174.700 -0.123 0.000 1.028 197 T CA -0.494 61.545 62.100 -0.101 0.000 1.005 197 T CB 0.907 69.761 68.868 -0.023 0.000 1.157 197 T HN -0.184 nan 8.240 nan 0.000 0.550 198 S N 0.529 116.194 115.700 -0.058 0.000 2.564 198 S HA 0.446 4.916 4.470 -0.001 0.000 0.278 198 S C -0.175 174.308 174.600 -0.196 0.000 1.333 198 S CA -0.724 57.383 58.200 -0.156 0.000 1.048 198 S CB 0.604 63.732 63.200 -0.120 0.000 0.900 198 S HN 0.620 nan 8.310 nan 0.000 0.505 199 V N 3.859 123.541 119.914 -0.387 0.000 2.483 199 V HA 0.553 4.673 4.120 -0.001 0.000 0.295 199 V C -0.733 175.029 176.094 -0.552 0.000 1.035 199 V CA -0.457 61.666 62.300 -0.295 0.000 0.896 199 V CB 0.954 32.648 31.823 -0.215 0.000 0.986 199 V HN 0.737 nan 8.190 nan 0.000 0.447 200 F N 1.119 121.054 119.950 -0.026 0.000 2.561 200 F HA 0.540 5.066 4.527 -0.000 0.000 0.321 200 F C 1.063 176.859 175.800 -0.006 0.000 1.065 200 F CA -0.471 57.520 58.000 -0.014 0.000 0.934 200 F CB 1.918 40.913 39.000 -0.010 0.000 1.215 200 F HN 0.539 nan 8.300 nan 0.000 0.471 201 S N 0.000 115.831 115.700 0.219 0.000 2.498 201 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 201 S CA 0.000 58.284 58.200 0.140 0.000 1.107 201 S CB 0.000 63.294 63.200 0.156 0.000 0.593 201 S HN 0.000 nan 8.310 nan 0.000 0.517