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 2xrx_1_H DATA FIRST_RESID 8 DATA SEQUENCE FFKTFEWPSK AAGLELQNEI EQFYYREAQL LDHRAYEAWF ALLDKDIHYF DATA SEQUENCE MPLRTNRMIR EGELEYSGDQ DLAHFDETHE TMYGRIRKVT SDVGWAENPP DATA SEQUENCE SRTRHLVSNV IVKETATPDT FEVNSAFILY RNRLERQVDI FAGERRDVLR DATA SEQUENCE RADNNLGFSI AKRTILLDAS TLLSNNLSMF F 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 8 F HA 0.000 nan 4.527 nan 0.000 0.279 8 F C 0.000 175.753 175.800 -0.078 0.000 0.967 8 F CA 0.000 58.047 58.000 0.079 0.000 1.383 8 F CB 0.000 39.116 39.000 0.194 0.000 1.145 9 F N 1.140 121.061 119.950 -0.049 0.000 1.871 9 F HA 0.018 4.545 4.527 0.000 0.000 0.247 9 F C 0.437 176.263 175.800 0.043 0.000 1.292 9 F CA -0.055 57.937 58.000 -0.013 0.000 1.150 9 F CB -0.609 38.344 39.000 -0.080 0.000 2.153 9 F HN 0.746 nan 8.300 nan 0.000 0.099 10 K N 0.782 121.379 120.400 0.329 0.000 0.847 10 K HA -0.157 4.163 4.320 0.000 0.000 0.800 10 K C -0.867 175.845 176.600 0.187 0.000 2.306 10 K CA 0.883 57.295 56.287 0.209 0.000 1.514 10 K CB -0.584 31.995 32.500 0.132 0.000 2.737 10 K HN 0.373 nan 8.250 nan 0.000 0.219 11 T N 2.606 117.245 114.554 0.142 0.000 2.831 11 T HA 0.059 4.410 4.350 0.000 0.000 0.291 11 T C 0.171 174.960 174.700 0.149 0.000 0.981 11 T CA 0.211 62.411 62.100 0.167 0.000 1.174 11 T CB -0.222 68.716 68.868 0.117 0.000 0.929 11 T HN 0.324 nan 8.240 nan 0.000 0.532 12 F N 3.414 123.443 119.950 0.132 0.000 2.604 12 F HA -0.036 4.491 4.527 0.000 0.000 0.393 12 F C 0.959 176.783 175.800 0.040 0.000 1.043 12 F CA -0.314 57.765 58.000 0.132 0.000 1.227 12 F CB 0.110 39.237 39.000 0.211 0.000 1.016 12 F HN 0.580 nan 8.300 nan 0.000 0.556 13 E N 7.673 127.463 120.200 -0.682 0.000 1.858 13 E HA -0.034 4.316 4.350 0.000 0.000 0.278 13 E C -0.865 175.370 176.600 -0.610 0.000 1.172 13 E CA -0.259 55.758 56.400 -0.639 0.000 1.127 13 E CB -0.275 29.136 29.700 -0.482 0.000 1.084 13 E HN 0.532 nan 8.360 nan 0.000 0.455 14 W N 3.340 124.536 121.300 -0.174 0.000 2.158 14 W HA 0.280 4.941 4.660 0.000 0.000 0.339 14 W C -2.196 174.325 176.519 0.003 0.000 1.294 14 W CA -2.739 54.631 57.345 0.041 0.000 1.231 14 W CB -0.361 29.223 29.460 0.207 0.000 1.143 14 W HN 0.143 nan 8.180 nan 0.000 0.571 15 P HA -0.004 nan 4.420 nan 0.000 0.271 15 P C 0.794 178.281 177.300 0.312 0.000 1.218 15 P CA 0.296 63.517 63.100 0.200 0.000 0.780 15 P CB 1.321 33.121 31.700 0.168 0.000 0.901 16 S N 1.973 117.791 115.700 0.197 0.000 2.368 16 S HA -0.147 4.323 4.470 0.000 0.000 0.225 16 S C 0.922 175.620 174.600 0.164 0.000 1.030 16 S CA 0.816 59.138 58.200 0.204 0.000 0.999 16 S CB -0.422 62.847 63.200 0.115 0.000 0.844 16 S HN 0.535 nan 8.310 nan 0.000 0.459 17 K N 2.266 122.739 120.400 0.122 0.000 2.284 17 K HA 0.546 4.866 4.320 0.000 0.000 0.287 17 K C -0.107 176.556 176.600 0.105 0.000 1.081 17 K CA -0.337 56.007 56.287 0.095 0.000 0.910 17 K CB 0.620 33.163 32.500 0.072 0.000 1.088 17 K HN 0.376 nan 8.250 nan 0.000 0.478 18 A N 3.377 126.250 122.820 0.088 0.000 2.466 18 A HA 0.380 4.701 4.320 0.000 0.000 0.238 18 A C 0.141 177.766 177.584 0.068 0.000 1.074 18 A CA 0.016 52.099 52.037 0.078 0.000 0.774 18 A CB 0.280 19.302 19.000 0.038 0.000 1.015 18 A HN 0.912 nan 8.150 nan 0.000 0.498 19 A N 0.969 123.829 122.820 0.067 0.000 2.448 19 A HA 0.504 4.824 4.320 0.000 0.000 0.239 19 A C 1.015 178.616 177.584 0.029 0.000 1.080 19 A CA 0.256 52.324 52.037 0.052 0.000 0.779 19 A CB -0.427 18.593 19.000 0.034 0.000 1.026 19 A HN 1.877 nan 8.150 nan 0.000 0.499 20 G N -0.598 108.217 108.800 0.026 0.000 2.491 20 G HA2 0.375 4.335 3.960 0.000 0.000 0.242 20 G HA3 0.375 4.335 3.960 0.000 0.000 0.242 20 G C 0.836 175.737 174.900 0.001 0.000 1.266 20 G CA -0.487 44.623 45.100 0.017 0.000 0.844 20 G HN 0.725 nan 8.290 nan 0.000 0.571 21 L N 0.700 121.925 121.223 0.004 0.000 2.129 21 L HA -0.123 4.217 4.340 0.000 0.000 0.212 21 L C 2.738 179.604 176.870 -0.005 0.000 1.087 21 L CA 1.136 55.977 54.840 0.000 0.000 0.757 21 L CB -0.272 41.791 42.059 0.007 0.000 0.896 21 L HN 0.536 nan 8.230 nan 0.000 0.434 22 E N 0.026 120.225 120.200 -0.002 0.000 2.047 22 E HA -0.217 4.133 4.350 0.000 0.000 0.191 22 E C 2.170 178.757 176.600 -0.021 0.000 0.987 22 E CA 1.117 57.515 56.400 -0.003 0.000 0.799 22 E CB -0.239 29.464 29.700 0.006 0.000 0.752 22 E HN 0.315 nan 8.360 nan 0.000 0.449 23 L N 1.302 122.500 121.223 -0.041 0.000 2.072 23 L HA -0.153 4.187 4.340 0.000 0.000 0.205 23 L C 2.487 179.263 176.870 -0.158 0.000 1.079 23 L CA 1.617 56.391 54.840 -0.110 0.000 0.752 23 L CB -0.503 41.480 42.059 -0.127 0.000 0.906 23 L HN -0.013 nan 8.230 nan 0.000 0.436 24 Q N -0.070 119.669 119.800 -0.102 0.000 2.135 24 Q HA -0.263 4.077 4.340 0.000 0.000 0.204 24 Q C 2.111 178.050 176.000 -0.101 0.000 0.981 24 Q CA 2.234 57.980 55.803 -0.095 0.000 0.856 24 Q CB -0.561 28.151 28.738 -0.044 0.000 0.902 24 Q HN 0.667 nan 8.270 nan 0.000 0.425 25 N N -0.289 118.371 118.700 -0.065 0.000 2.106 25 N HA -0.168 4.572 4.740 0.000 0.000 0.188 25 N C 1.452 176.924 175.510 -0.065 0.000 1.029 25 N CA 1.452 54.475 53.050 -0.046 0.000 0.848 25 N CB -0.015 38.469 38.487 -0.005 0.000 1.007 25 N HN 0.398 nan 8.380 nan 0.000 0.423 26 E N 0.320 120.497 120.200 -0.039 0.000 2.118 26 E HA -0.131 4.219 4.350 0.000 0.000 0.195 26 E C 2.062 178.634 176.600 -0.047 0.000 0.992 26 E CA 0.964 57.402 56.400 0.063 0.000 0.804 26 E CB 0.042 29.861 29.700 0.198 0.000 0.741 26 E HN 0.475 nan 8.360 nan 0.000 0.458 27 I N 0.676 121.028 120.570 -0.364 0.000 2.584 27 I HA -0.164 4.006 4.170 0.000 0.000 0.255 27 I C 2.188 178.028 176.117 -0.463 0.000 1.145 27 I CA 0.710 61.605 61.300 -0.675 0.000 1.462 27 I CB -0.091 37.434 38.000 -0.792 0.000 1.102 27 I HN 0.065 nan 8.210 nan 0.000 0.433 28 E N 0.555 120.549 120.200 -0.343 0.000 2.051 28 E HA -0.239 4.112 4.350 0.000 0.000 0.192 28 E C 2.194 178.313 176.600 -0.801 0.000 0.991 28 E CA 1.012 57.118 56.400 -0.490 0.000 0.799 28 E CB 0.017 29.500 29.700 -0.361 0.000 0.748 28 E HN 0.409 nan 8.360 nan 0.000 0.449 29 Q N -0.134 119.436 119.800 -0.383 0.000 2.170 29 Q HA -0.159 4.181 4.340 0.000 0.000 0.203 29 Q C 2.011 177.980 176.000 -0.051 0.000 0.976 29 Q CA 0.907 56.622 55.803 -0.148 0.000 0.858 29 Q CB -0.390 28.366 28.738 0.030 0.000 0.907 29 Q HN 0.312 nan 8.270 nan 0.000 0.433 30 F N 0.443 120.267 119.950 -0.209 0.000 2.095 30 F HA -0.272 4.255 4.527 0.000 0.000 0.298 30 F C 1.774 177.514 175.800 -0.101 0.000 1.104 30 F CA 1.331 59.237 58.000 -0.156 0.000 1.232 30 F CB -0.384 38.413 39.000 -0.338 0.000 0.987 30 F HN -0.019 nan 8.300 nan 0.000 0.475 31 Y N -0.663 119.457 120.300 -0.300 0.000 2.293 31 Y HA -0.186 4.364 4.550 0.000 0.000 0.291 31 Y C 2.347 178.195 175.900 -0.087 0.000 1.137 31 Y CA 1.099 59.022 58.100 -0.295 0.000 1.202 31 Y CB -1.375 37.005 38.460 -0.134 0.000 0.990 31 Y HN 0.127 nan 8.280 nan 0.000 0.537 32 Y N -0.217 120.126 120.300 0.073 0.000 2.200 32 Y HA -0.147 4.403 4.550 0.000 0.000 0.290 32 Y C 2.393 178.291 175.900 -0.003 0.000 1.137 32 Y CA 0.696 58.821 58.100 0.041 0.000 1.163 32 Y CB -0.986 37.504 38.460 0.050 0.000 0.988 32 Y HN 0.046 nan 8.280 nan 0.000 0.518 33 R N -0.004 120.564 120.500 0.113 0.000 2.092 33 R HA -0.135 4.205 4.340 0.000 0.000 0.231 33 R C 2.212 178.496 176.300 -0.026 0.000 1.119 33 R CA 1.233 57.355 56.100 0.037 0.000 0.970 33 R CB -0.274 30.040 30.300 0.024 0.000 0.864 33 R HN 0.388 nan 8.270 nan 0.000 0.440 34 E N 0.905 121.022 120.200 -0.138 0.000 2.072 34 E HA -0.169 4.181 4.350 0.000 0.000 0.191 34 E C 1.929 178.491 176.600 -0.063 0.000 0.985 34 E CA 1.126 57.453 56.400 -0.122 0.000 0.801 34 E CB 0.012 29.533 29.700 -0.299 0.000 0.750 34 E HN 0.335 nan 8.360 nan 0.000 0.452 35 A N 1.124 123.912 122.820 -0.052 0.000 1.940 35 A HA -0.212 4.108 4.320 0.000 0.000 0.219 35 A C 2.126 179.701 177.584 -0.014 0.000 1.176 35 A CA 1.281 53.275 52.037 -0.073 0.000 0.631 35 A CB -0.435 18.605 19.000 0.067 0.000 0.814 35 A HN 0.238 nan 8.150 nan 0.000 0.446 36 Q N -0.365 119.462 119.800 0.044 0.000 2.124 36 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 36 Q C 2.168 178.216 176.000 0.081 0.000 0.977 36 Q CA 1.239 57.105 55.803 0.105 0.000 0.850 36 Q CB -0.414 28.373 28.738 0.082 0.000 0.901 36 Q HN 0.748 nan 8.270 nan 0.000 0.429 37 L N -0.104 121.125 121.223 0.011 0.000 2.046 37 L HA -0.179 4.161 4.340 0.000 0.000 0.208 37 L C 2.369 179.150 176.870 -0.148 0.000 1.077 37 L CA 0.835 55.664 54.840 -0.018 0.000 0.747 37 L CB -0.375 41.723 42.059 0.065 0.000 0.896 37 L HN 0.181 nan 8.230 nan 0.000 0.432 38 L N -0.847 120.238 121.223 -0.230 0.000 2.068 38 L HA -0.138 4.202 4.340 0.000 0.000 0.204 38 L C 2.016 178.773 176.870 -0.188 0.000 1.076 38 L CA 0.817 55.448 54.840 -0.348 0.000 0.753 38 L CB -0.499 41.229 42.059 -0.551 0.000 0.910 38 L HN 0.204 nan 8.230 nan 0.000 0.439 39 D N -1.111 119.241 120.400 -0.080 0.000 2.310 39 D HA -0.132 4.508 4.640 0.000 0.000 0.212 39 D C 1.513 177.637 176.300 -0.294 0.000 0.965 39 D CA 1.127 55.069 54.000 -0.098 0.000 0.879 39 D CB -0.006 40.768 40.800 -0.043 0.000 0.921 39 D HN 0.390 nan 8.370 nan 0.000 0.510 40 H N -0.266 118.732 119.070 -0.119 0.000 2.592 40 H HA 0.283 4.839 4.556 0.000 0.000 0.279 40 H C 0.234 175.430 175.328 -0.220 0.000 1.089 40 H CA -0.068 55.905 56.048 -0.125 0.000 1.150 40 H CB 0.633 30.344 29.762 -0.086 0.000 1.575 40 H HN 0.040 nan 8.280 nan 0.000 0.547 41 R N -0.313 119.988 120.500 -0.331 0.000 3.875 41 R HA -0.150 4.190 4.340 0.000 0.000 0.321 41 R C 0.325 176.172 176.300 -0.756 0.000 1.196 41 R CA 0.544 56.178 56.100 -0.777 0.000 0.868 41 R CB -1.988 28.089 30.300 -0.373 0.000 1.333 41 R HN 0.233 nan 8.270 nan 0.000 0.522 42 A N 0.592 123.160 122.820 -0.421 0.000 2.990 42 A HA 0.270 4.591 4.320 0.000 0.000 0.282 42 A C 0.773 178.272 177.584 -0.141 0.000 1.688 42 A CA -0.232 51.687 52.037 -0.197 0.000 1.391 42 A CB -0.500 18.461 19.000 -0.065 0.000 1.112 42 A HN 0.427 nan 8.150 nan 0.000 0.588 43 Y N 0.151 120.467 120.300 0.027 0.000 2.263 43 Y HA -0.146 4.404 4.550 0.000 0.000 0.292 43 Y C 2.365 178.338 175.900 0.120 0.000 1.130 43 Y CA 1.440 59.554 58.100 0.023 0.000 1.179 43 Y CB 0.096 38.519 38.460 -0.061 0.000 0.998 43 Y HN 0.613 nan 8.280 nan 0.000 0.532 44 E N 0.448 120.782 120.200 0.223 0.000 2.106 44 E HA -0.159 4.192 4.350 0.000 0.000 0.192 44 E C 2.255 178.987 176.600 0.220 0.000 0.984 44 E CA 1.167 57.684 56.400 0.196 0.000 0.806 44 E CB -0.251 29.524 29.700 0.125 0.000 0.750 44 E HN 0.381 nan 8.360 nan 0.000 0.458 45 A N -0.426 122.496 122.820 0.170 0.000 1.898 45 A HA -0.148 4.172 4.320 0.000 0.000 0.216 45 A C 2.048 179.732 177.584 0.166 0.000 1.181 45 A CA 1.306 53.426 52.037 0.138 0.000 0.620 45 A CB -1.101 17.954 19.000 0.093 0.000 0.819 45 A HN 0.576 nan 8.150 nan 0.000 0.442 46 W N -0.365 120.947 121.300 0.020 0.000 2.358 46 W HA -0.177 4.483 4.660 0.000 0.000 0.303 46 W C 1.732 178.270 176.519 0.031 0.000 1.208 46 W CA 1.720 59.060 57.345 -0.007 0.000 1.274 46 W CB -0.455 28.964 29.460 -0.070 0.000 1.138 46 W HN 0.339 nan 8.180 nan 0.000 0.515 47 F N 1.469 121.412 119.950 -0.012 0.000 2.216 47 F HA -0.126 4.401 4.527 0.000 0.000 0.300 47 F C 2.188 177.884 175.800 -0.174 0.000 1.085 47 F CA 2.125 60.001 58.000 -0.206 0.000 1.326 47 F CB -0.827 38.158 39.000 -0.025 0.000 1.027 47 F HN -0.070 nan 8.300 nan 0.000 0.497 48 A N 0.114 122.878 122.820 -0.093 0.000 2.121 48 A HA -0.071 4.249 4.320 0.000 0.000 0.218 48 A C 2.144 179.616 177.584 -0.187 0.000 1.154 48 A CA 1.315 53.281 52.037 -0.118 0.000 0.679 48 A CB -1.046 17.963 19.000 0.015 0.000 0.795 48 A HN 0.502 nan 8.150 nan 0.000 0.458 49 L N -0.616 120.456 121.223 -0.252 0.000 2.395 49 L HA 0.076 4.416 4.340 0.000 0.000 0.218 49 L C 0.171 176.893 176.870 -0.247 0.000 1.130 49 L CA 0.026 54.751 54.840 -0.191 0.000 0.826 49 L CB -0.375 41.587 42.059 -0.163 0.000 0.941 49 L HN 0.268 nan 8.230 nan 0.000 0.451 50 L N 0.811 121.779 121.223 -0.425 0.000 2.315 50 L HA 0.176 4.516 4.340 0.000 0.000 0.283 50 L C -0.251 176.497 176.870 -0.203 0.000 1.089 50 L CA -0.495 54.139 54.840 -0.344 0.000 0.833 50 L CB 0.369 42.121 42.059 -0.512 0.000 1.170 50 L HN -0.008 nan 8.230 nan 0.000 0.442 51 D N 2.971 123.306 120.400 -0.108 0.000 2.357 51 D HA 0.059 4.699 4.640 0.000 0.000 0.242 51 D C 1.000 177.223 176.300 -0.127 0.000 1.153 51 D CA -0.356 53.576 54.000 -0.114 0.000 0.918 51 D CB 1.077 41.832 40.800 -0.076 0.000 1.181 51 D HN 0.311 nan 8.370 nan 0.000 0.435 52 K N 0.701 120.939 120.400 -0.270 0.000 2.360 52 K HA -0.113 4.207 4.320 0.000 0.000 0.201 52 K C 0.520 177.046 176.600 -0.123 0.000 1.046 52 K CA 0.850 56.896 56.287 -0.402 0.000 0.945 52 K CB -0.119 32.164 32.500 -0.360 0.000 0.750 52 K HN 0.480 nan 8.250 nan 0.000 0.464 53 D N 0.190 120.561 120.400 -0.049 0.000 2.738 53 D HA 0.035 4.675 4.640 0.000 0.000 0.246 53 D C 0.150 176.496 176.300 0.076 0.000 1.270 53 D CA -0.636 53.373 54.000 0.015 0.000 0.833 53 D CB -0.705 40.090 40.800 -0.008 0.000 1.040 53 D HN -0.054 nan 8.370 nan 0.000 0.487 54 I N 1.336 121.975 120.570 0.115 0.000 2.556 54 I HA 0.102 4.272 4.170 0.000 0.000 0.284 54 I C -0.417 175.860 176.117 0.266 0.000 1.114 54 I CA -0.028 61.373 61.300 0.168 0.000 1.418 54 I CB 0.408 38.495 38.000 0.145 0.000 1.394 54 I HN 0.159 nan 8.210 nan 0.000 0.552 55 H N 7.527 126.695 119.070 0.163 0.000 2.638 55 H HA 0.213 4.769 4.556 0.000 0.000 0.317 55 H C -1.869 173.633 175.328 0.290 0.000 1.006 55 H CA -0.780 55.386 56.048 0.197 0.000 1.222 55 H CB 0.742 30.571 29.762 0.112 0.000 1.419 55 H HN 0.688 nan 8.280 nan 0.000 0.489 56 Y N 6.792 127.071 120.300 -0.034 0.000 2.417 56 Y HA 0.253 4.803 4.550 0.000 0.000 0.336 56 Y C -1.777 174.139 175.900 0.026 0.000 0.961 56 Y CA -0.875 57.242 58.100 0.028 0.000 1.215 56 Y CB 0.372 38.908 38.460 0.126 0.000 1.120 56 Y HN 0.519 nan 8.280 nan 0.000 0.499 57 F N 8.109 127.827 119.950 -0.387 0.000 2.507 57 F HA 0.530 5.057 4.527 0.000 0.000 0.328 57 F C -1.299 174.444 175.800 -0.095 0.000 1.136 57 F CA -1.286 56.582 58.000 -0.220 0.000 0.930 57 F CB 1.438 40.264 39.000 -0.290 0.000 1.166 57 F HN 0.479 nan 8.300 nan 0.000 0.436 58 M N 10.238 129.563 119.600 -0.459 0.000 1.980 58 M HA 0.411 4.891 4.480 0.000 0.000 0.282 58 M C -2.851 173.149 176.300 -0.501 0.000 0.878 58 M CA -1.948 53.136 55.300 -0.361 0.000 0.900 58 M CB 1.242 33.869 32.600 0.046 0.000 1.577 58 M HN 0.252 nan 8.290 nan 0.000 0.396 59 P HA 0.179 nan 4.420 nan 0.000 0.274 59 P C -0.788 176.447 177.300 -0.108 0.000 1.237 59 P CA -0.233 62.621 63.100 -0.410 0.000 0.793 59 P CB 0.792 32.458 31.700 -0.057 0.000 0.977 60 L N 1.176 122.302 121.223 -0.162 0.000 2.464 60 L HA 0.375 4.715 4.340 0.000 0.000 0.264 60 L C 1.261 178.124 176.870 -0.013 0.000 1.199 60 L CA -0.053 54.694 54.840 -0.155 0.000 0.818 60 L CB -0.088 41.846 42.059 -0.208 0.000 1.102 60 L HN 0.397 nan 8.230 nan 0.000 0.473 61 R N 0.059 120.537 120.500 -0.037 0.000 2.628 61 R HA 0.565 4.905 4.340 0.000 0.000 0.288 61 R C -1.100 175.122 176.300 -0.130 0.000 0.980 61 R CA -0.388 55.591 56.100 -0.202 0.000 0.891 61 R CB 2.068 32.208 30.300 -0.268 0.000 1.188 61 R HN 0.852 nan 8.270 nan 0.000 0.450 62 T N -0.391 114.069 114.554 -0.156 0.000 2.916 62 T HA 0.424 4.774 4.350 0.000 0.000 0.292 62 T C -0.548 174.101 174.700 -0.086 0.000 1.064 62 T CA -1.094 60.954 62.100 -0.086 0.000 1.011 62 T CB 1.429 70.266 68.868 -0.052 0.000 1.152 62 T HN 0.410 nan 8.240 nan 0.000 0.510 63 N N 2.511 121.178 118.700 -0.054 0.000 2.415 63 N HA 0.270 5.011 4.740 0.000 0.000 0.246 63 N C -0.479 175.010 175.510 -0.035 0.000 1.078 63 N CA -0.395 52.628 53.050 -0.044 0.000 0.942 63 N CB 0.549 39.017 38.487 -0.033 0.000 1.140 63 N HN 0.375 nan 8.380 nan 0.000 0.501 64 R N 1.670 122.148 120.500 -0.036 0.000 2.670 64 R HA 0.448 4.789 4.340 0.000 0.000 0.289 64 R C 0.471 176.759 176.300 -0.020 0.000 0.965 64 R CA -0.827 55.257 56.100 -0.027 0.000 0.899 64 R CB 1.401 31.683 30.300 -0.029 0.000 1.173 64 R HN 0.346 nan 8.270 nan 0.000 0.456 65 M N 2.328 121.918 119.600 -0.017 0.000 2.245 65 M HA 0.089 4.569 4.480 0.000 0.000 0.330 65 M C 1.888 178.182 176.300 -0.011 0.000 1.098 65 M CA 0.167 55.459 55.300 -0.012 0.000 1.172 65 M CB -0.026 32.567 32.600 -0.011 0.000 1.467 65 M HN 0.576 nan 8.290 nan 0.000 0.454 66 I N 0.983 121.550 120.570 -0.005 0.000 2.315 66 I HA -0.327 3.843 4.170 0.000 0.000 0.251 66 I C 2.567 178.679 176.117 -0.008 0.000 1.125 66 I CA 1.256 62.555 61.300 -0.001 0.000 1.392 66 I CB -0.533 37.470 38.000 0.005 0.000 1.065 66 I HN 0.714 nan 8.210 nan 0.000 0.424 67 R N 1.865 122.359 120.500 -0.010 0.000 2.103 67 R HA -0.195 4.145 4.340 0.000 0.000 0.242 67 R C 0.844 177.128 176.300 -0.026 0.000 1.142 67 R CA 1.842 57.933 56.100 -0.015 0.000 0.960 67 R CB -0.127 30.165 30.300 -0.012 0.000 0.858 67 R HN 0.422 nan 8.270 nan 0.000 0.439 68 E N -0.748 119.435 120.200 -0.029 0.000 2.651 68 E HA 0.136 4.487 4.350 0.000 0.000 0.213 68 E C 0.794 177.364 176.600 -0.050 0.000 1.028 68 E CA -0.048 56.327 56.400 -0.042 0.000 1.183 68 E CB 1.140 30.820 29.700 -0.032 0.000 1.188 68 E HN 0.553 nan 8.360 nan 0.000 0.444 69 G N 2.050 110.822 108.800 -0.046 0.000 2.432 69 G HA2 -0.290 3.670 3.960 0.000 0.000 0.219 69 G HA3 -0.290 3.670 3.960 0.000 0.000 0.219 69 G C 1.459 176.324 174.900 -0.059 0.000 1.135 69 G CA 0.569 45.651 45.100 -0.030 0.000 0.767 69 G HN 0.329 nan 8.290 nan 0.000 0.550 70 E N 0.831 120.918 120.200 -0.187 0.000 2.472 70 E HA -0.044 4.306 4.350 0.000 0.000 0.200 70 E C 1.827 178.256 176.600 -0.284 0.000 1.046 70 E CA 0.431 56.549 56.400 -0.470 0.000 0.871 70 E CB -0.356 28.873 29.700 -0.785 0.000 0.806 70 E HN 0.498 nan 8.360 nan 0.000 0.533 71 L N 0.487 121.651 121.223 -0.098 0.000 2.640 71 L HA 0.191 4.531 4.340 0.000 0.000 0.230 71 L C 2.347 179.245 176.870 0.047 0.000 1.123 71 L CA -0.019 54.816 54.840 -0.008 0.000 0.900 71 L CB -0.054 41.992 42.059 -0.021 0.000 1.146 71 L HN 0.052 nan 8.230 nan 0.000 0.484 72 E N 0.912 121.143 120.200 0.052 0.000 2.049 72 E HA -0.197 4.153 4.350 0.000 0.000 0.198 72 E C -0.088 176.465 176.600 -0.077 0.000 1.007 72 E CA 1.431 57.807 56.400 -0.040 0.000 0.809 72 E CB 0.074 29.727 29.700 -0.078 0.000 0.749 72 E HN 0.355 nan 8.360 nan 0.000 0.450 73 Y N 0.720 121.143 120.300 0.204 0.000 2.352 73 Y HA 0.145 4.695 4.550 0.000 0.000 0.326 73 Y C 0.695 176.737 175.900 0.237 0.000 1.166 73 Y CA -0.697 57.556 58.100 0.255 0.000 1.182 73 Y CB 1.474 40.223 38.460 0.483 0.000 1.216 73 Y HN 0.006 nan 8.280 nan 0.000 0.474 74 S N 0.868 116.778 115.700 0.348 0.000 2.589 74 S HA 0.560 5.030 4.470 0.000 0.000 0.265 74 S C 0.384 175.197 174.600 0.355 0.000 1.342 74 S CA -0.409 57.952 58.200 0.268 0.000 1.005 74 S CB 0.852 64.156 63.200 0.173 0.000 0.909 74 S HN 0.896 nan 8.310 nan 0.000 0.555 75 G N -0.266 108.692 108.800 0.263 0.000 2.531 75 G HA2 0.420 4.380 3.960 0.000 0.000 0.313 75 G HA3 0.420 4.380 3.960 0.000 0.000 0.313 75 G C -0.326 174.697 174.900 0.206 0.000 1.238 75 G CA -0.737 44.495 45.100 0.221 0.000 0.994 75 G HN 0.663 nan 8.290 nan 0.000 0.493 76 D N -0.655 119.790 120.400 0.075 0.000 2.350 76 D HA -0.019 4.621 4.640 0.000 0.000 0.216 76 D C 1.811 178.140 176.300 0.049 0.000 0.968 76 D CA 0.942 54.937 54.000 -0.009 0.000 0.894 76 D CB 0.392 41.121 40.800 -0.118 0.000 0.909 76 D HN 0.439 nan 8.370 nan 0.000 0.520 77 Q N -0.035 119.808 119.800 0.072 0.000 2.171 77 Q HA 0.104 4.444 4.340 0.000 0.000 0.218 77 Q C -0.412 175.639 176.000 0.084 0.000 0.822 77 Q CA -0.164 55.679 55.803 0.067 0.000 0.987 77 Q CB 1.086 29.850 28.738 0.043 0.000 1.144 77 Q HN 0.192 nan 8.270 nan 0.000 0.494 78 D N 0.276 120.745 120.400 0.115 0.000 2.437 78 D HA 0.314 4.955 4.640 0.000 0.000 0.259 78 D C 0.250 176.616 176.300 0.110 0.000 1.118 78 D CA -0.536 53.526 54.000 0.104 0.000 1.017 78 D CB 1.211 42.079 40.800 0.113 0.000 1.120 78 D HN -0.030 nan 8.370 nan 0.000 0.541 79 L N 0.165 121.425 121.223 0.063 0.000 2.476 79 L HA 0.446 4.786 4.340 0.000 0.000 0.264 79 L C 0.469 177.338 176.870 -0.002 0.000 1.224 79 L CA 0.063 54.922 54.840 0.031 0.000 0.821 79 L CB 0.427 42.480 42.059 -0.011 0.000 1.101 79 L HN 0.456 nan 8.230 nan 0.000 0.488 80 A N -0.455 122.333 122.820 -0.054 0.000 2.588 80 A HA 0.433 4.753 4.320 0.000 0.000 0.290 80 A C 0.117 177.538 177.584 -0.273 0.000 1.136 80 A CA -0.614 51.313 52.037 -0.184 0.000 0.681 80 A CB 0.871 19.846 19.000 -0.042 0.000 1.282 80 A HN 0.777 nan 8.150 nan 0.000 0.421 81 H N -0.688 118.288 119.070 -0.158 0.000 2.403 81 H HA 0.202 4.758 4.556 0.000 0.000 0.298 81 H C -0.547 174.442 175.328 -0.566 0.000 1.059 81 H CA 1.445 57.296 56.048 -0.329 0.000 1.363 81 H CB 0.050 29.628 29.762 -0.306 0.000 1.410 81 H HN 0.459 nan 8.280 nan 0.000 0.528 82 F N 0.122 120.121 119.950 0.082 0.000 2.578 82 F HA 0.312 4.839 4.527 0.000 0.000 0.311 82 F C -0.458 175.446 175.800 0.173 0.000 1.094 82 F CA -0.934 57.162 58.000 0.160 0.000 0.923 82 F CB 2.680 41.847 39.000 0.278 0.000 1.230 82 F HN -0.196 nan 8.300 nan 0.000 0.450 83 D N 2.779 123.452 120.400 0.454 0.000 2.351 83 D HA 0.154 4.794 4.640 0.000 0.000 0.235 83 D C -1.350 175.189 176.300 0.399 0.000 1.331 83 D CA -0.192 54.081 54.000 0.456 0.000 0.959 83 D CB 0.940 42.006 40.800 0.444 0.000 1.432 83 D HN 0.440 nan 8.370 nan 0.000 0.544 84 E N 1.151 121.598 120.200 0.411 0.000 2.256 84 E HA 0.444 4.794 4.350 0.000 0.000 0.267 84 E C 0.394 177.201 176.600 0.346 0.000 0.892 84 E CA -0.654 55.967 56.400 0.368 0.000 0.775 84 E CB 2.000 31.926 29.700 0.376 0.000 1.207 84 E HN 0.440 nan 8.360 nan 0.000 0.420 85 T N -2.397 112.330 114.554 0.287 0.000 2.910 85 T HA 0.191 4.541 4.350 0.000 0.000 0.279 85 T C 1.146 176.005 174.700 0.265 0.000 0.989 85 T CA -0.538 61.723 62.100 0.268 0.000 0.968 85 T CB 1.171 70.172 68.868 0.220 0.000 1.135 85 T HN 0.538 nan 8.240 nan 0.000 0.562 86 H N 0.015 119.184 119.070 0.165 0.000 2.352 86 H HA -0.107 4.449 4.556 0.000 0.000 0.299 86 H C 1.951 177.448 175.328 0.281 0.000 1.097 86 H CA 2.422 58.578 56.048 0.180 0.000 1.311 86 H CB 0.013 29.824 29.762 0.082 0.000 1.377 86 H HN 0.899 nan 8.280 nan 0.000 0.504 87 E N -0.205 120.168 120.200 0.287 0.000 2.085 87 E HA -0.153 4.197 4.350 0.000 0.000 0.194 87 E C 2.139 178.860 176.600 0.203 0.000 0.994 87 E CA 2.122 58.655 56.400 0.223 0.000 0.801 87 E CB 0.067 29.871 29.700 0.172 0.000 0.743 87 E HN 0.646 nan 8.360 nan 0.000 0.453 88 T N -1.270 113.398 114.554 0.190 0.000 2.904 88 T HA -0.072 4.278 4.350 0.000 0.000 0.267 88 T C 1.895 176.690 174.700 0.158 0.000 1.059 88 T CA 0.665 62.867 62.100 0.171 0.000 1.137 88 T CB -0.024 68.955 68.868 0.184 0.000 0.879 88 T HN 0.021 nan 8.240 nan 0.000 0.467 89 M N 0.404 120.111 119.600 0.178 0.000 2.175 89 M HA 0.080 4.560 4.480 0.000 0.000 0.264 89 M C 2.145 178.436 176.300 -0.016 0.000 1.063 89 M CA 1.172 56.570 55.300 0.164 0.000 1.119 89 M CB -1.236 31.516 32.600 0.253 0.000 1.377 89 M HN 0.413 nan 8.290 nan 0.000 0.415 90 Y N 0.970 121.148 120.300 -0.203 0.000 2.224 90 Y HA -0.119 4.432 4.550 0.000 0.000 0.289 90 Y C 2.246 177.959 175.900 -0.313 0.000 1.146 90 Y CA 1.864 59.636 58.100 -0.546 0.000 1.182 90 Y CB -0.631 37.661 38.460 -0.281 0.000 0.983 90 Y HN 0.236 nan 8.280 nan 0.000 0.524 91 G N -0.143 108.602 108.800 -0.092 0.000 2.422 91 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 91 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 91 G C 1.728 176.536 174.900 -0.154 0.000 1.140 91 G CA 0.637 45.669 45.100 -0.113 0.000 0.775 91 G HN 0.359 nan 8.290 nan 0.000 0.545 92 R N -0.273 120.176 120.500 -0.085 0.000 2.092 92 R HA 0.055 4.395 4.340 0.000 0.000 0.231 92 R C 2.411 178.660 176.300 -0.086 0.000 1.119 92 R CA 0.778 56.873 56.100 -0.008 0.000 0.970 92 R CB -0.235 30.171 30.300 0.178 0.000 0.864 92 R HN 0.264 nan 8.270 nan 0.000 0.440 93 I N 0.553 120.966 120.570 -0.261 0.000 2.315 93 I HA -0.192 3.978 4.170 0.000 0.000 0.248 93 I C 2.322 178.204 176.117 -0.392 0.000 1.117 93 I CA 1.267 62.340 61.300 -0.378 0.000 1.404 93 I CB -0.796 36.861 38.000 -0.571 0.000 1.071 93 I HN 0.123 nan 8.210 nan 0.000 0.419 94 R N 1.118 121.324 120.500 -0.490 0.000 2.120 94 R HA -0.184 4.157 4.340 0.000 0.000 0.234 94 R C 2.321 178.465 176.300 -0.260 0.000 1.123 94 R CA 1.345 57.201 56.100 -0.407 0.000 0.975 94 R CB -0.023 29.992 30.300 -0.475 0.000 0.866 94 R HN 0.294 nan 8.270 nan 0.000 0.446 95 K N -0.348 119.916 120.400 -0.227 0.000 2.044 95 K HA -0.052 4.268 4.320 0.000 0.000 0.204 95 K C 1.819 178.295 176.600 -0.206 0.000 1.049 95 K CA 1.162 57.334 56.287 -0.192 0.000 0.945 95 K CB -0.140 32.271 32.500 -0.148 0.000 0.724 95 K HN 0.095 nan 8.250 nan 0.000 0.440 96 V N 1.933 121.710 119.914 -0.228 0.000 2.594 96 V HA -0.168 3.952 4.120 0.000 0.000 0.253 96 V C 1.953 177.910 176.094 -0.229 0.000 1.069 96 V CA 2.440 64.568 62.300 -0.286 0.000 1.082 96 V CB -0.386 31.150 31.823 -0.480 0.000 0.680 96 V HN 0.757 nan 8.190 nan 0.000 0.469 97 T N -3.078 111.366 114.554 -0.183 0.000 3.107 97 T HA 0.120 4.470 4.350 0.000 0.000 0.249 97 T C 1.014 175.660 174.700 -0.089 0.000 1.096 97 T CA 0.675 62.734 62.100 -0.068 0.000 1.012 97 T CB -0.038 68.808 68.868 -0.036 0.000 0.977 97 T HN 0.369 nan 8.240 nan 0.000 0.527 98 S N 0.759 116.371 115.700 -0.146 0.000 2.580 98 S HA 0.164 4.634 4.470 0.000 0.000 0.274 98 S C 0.779 175.267 174.600 -0.187 0.000 1.329 98 S CA -0.579 57.520 58.200 -0.168 0.000 1.036 98 S CB 0.511 63.584 63.200 -0.213 0.000 0.919 98 S HN 0.219 nan 8.310 nan 0.000 0.515 99 D N 2.043 122.341 120.400 -0.170 0.000 2.264 99 D HA -0.068 4.572 4.640 0.000 0.000 0.208 99 D C 1.544 177.624 176.300 -0.366 0.000 0.966 99 D CA 1.219 55.119 54.000 -0.166 0.000 0.864 99 D CB -0.069 40.681 40.800 -0.083 0.000 0.933 99 D HN 0.464 nan 8.370 nan 0.000 0.499 100 V N -2.602 116.977 119.914 -0.559 0.000 3.542 100 V HA 0.425 4.545 4.120 0.000 0.000 0.296 100 V C 1.145 176.335 176.094 -1.505 0.000 1.364 100 V CA -0.144 61.429 62.300 -1.212 0.000 1.118 100 V CB 0.162 31.590 31.823 -0.659 0.000 0.972 100 V HN -0.023 nan 8.190 nan 0.000 0.430 101 G N 0.181 108.490 108.800 -0.819 0.000 2.621 101 G HA2 0.259 4.220 3.960 0.000 0.000 0.306 101 G HA3 0.259 4.220 3.960 0.000 0.000 0.306 101 G C 0.242 174.916 174.900 -0.376 0.000 0.893 101 G CA -0.460 44.310 45.100 -0.550 0.000 1.486 101 G HN 0.631 nan 8.290 nan 0.000 0.477 102 W N 2.089 123.378 121.300 -0.019 0.000 2.425 102 W HA 0.013 4.673 4.660 0.000 0.000 0.277 102 W C 2.350 178.859 176.519 -0.016 0.000 1.231 102 W CA 0.416 57.752 57.345 -0.014 0.000 1.248 102 W CB 0.158 29.610 29.460 -0.012 0.000 1.117 102 W HN 0.569 nan 8.180 nan 0.000 0.568 103 A N 0.225 123.128 122.820 0.139 0.000 2.015 103 A HA -0.102 4.218 4.320 0.000 0.000 0.219 103 A C 1.460 179.067 177.584 0.038 0.000 1.163 103 A CA 1.236 53.317 52.037 0.072 0.000 0.646 103 A CB -0.185 18.830 19.000 0.025 0.000 0.806 103 A HN 0.099 nan 8.150 nan 0.000 0.448 104 E N -0.273 119.935 120.200 0.013 0.000 3.157 104 E HA 0.180 4.530 4.350 0.000 0.000 0.203 104 E C -1.137 175.481 176.600 0.031 0.000 0.982 104 E CA -0.135 56.272 56.400 0.012 0.000 1.217 104 E CB 0.005 29.689 29.700 -0.027 0.000 1.123 104 E HN 0.436 nan 8.360 nan 0.000 0.457 105 N N 1.308 120.050 118.700 0.070 0.000 2.747 105 N HA 0.218 4.958 4.740 0.000 0.000 0.262 105 N C -2.957 172.654 175.510 0.168 0.000 1.261 105 N CA -1.274 51.834 53.050 0.096 0.000 0.809 105 N CB 1.235 39.753 38.487 0.050 0.000 1.450 105 N HN -0.213 nan 8.380 nan 0.000 0.560 106 P HA 0.223 nan 4.420 nan 0.000 0.267 106 P C -2.552 174.788 177.300 0.067 0.000 1.200 106 P CA -0.543 62.604 63.100 0.078 0.000 0.772 106 P CB 0.132 31.869 31.700 0.061 0.000 0.855 107 P HA 0.176 nan 4.420 nan 0.000 0.276 107 P C -0.369 176.959 177.300 0.046 0.000 1.252 107 P CA -0.230 62.908 63.100 0.062 0.000 0.802 107 P CB 0.623 32.370 31.700 0.078 0.000 1.035 108 S N 0.571 116.296 115.700 0.042 0.000 2.655 108 S HA 0.401 4.871 4.470 0.000 0.000 0.265 108 S C 0.149 174.758 174.600 0.015 0.000 1.240 108 S CA -0.603 57.611 58.200 0.024 0.000 0.986 108 S CB 0.240 63.448 63.200 0.013 0.000 0.985 108 S HN 0.286 nan 8.310 nan 0.000 0.562 109 R N 1.337 121.843 120.500 0.010 0.000 2.337 109 R HA 0.423 4.763 4.340 0.000 0.000 0.319 109 R C -0.593 175.719 176.300 0.020 0.000 0.954 109 R CA -0.363 55.740 56.100 0.006 0.000 0.840 109 R CB 1.387 31.702 30.300 0.025 0.000 1.164 109 R HN 0.744 nan 8.270 nan 0.000 0.472 110 T N -0.321 114.224 114.554 -0.014 0.000 2.885 110 T HA 0.627 4.977 4.350 0.000 0.000 0.285 110 T C -0.355 174.329 174.700 -0.026 0.000 1.019 110 T CA -1.062 61.016 62.100 -0.036 0.000 1.010 110 T CB 2.149 70.957 68.868 -0.100 0.000 1.022 110 T HN 0.307 nan 8.240 nan 0.000 0.466 111 R N 0.813 121.295 120.500 -0.030 0.000 2.502 111 R HA 0.440 4.781 4.340 0.000 0.000 0.300 111 R C -1.670 174.580 176.300 -0.082 0.000 0.984 111 R CA -0.617 55.478 56.100 -0.009 0.000 0.882 111 R CB 0.479 30.784 30.300 0.007 0.000 1.180 111 R HN 0.872 nan 8.270 nan 0.000 0.444 112 H N 3.908 122.984 119.070 0.010 0.000 2.741 112 H HA 0.290 4.846 4.556 0.000 0.000 0.282 112 H C -0.647 174.721 175.328 0.066 0.000 1.122 112 H CA -0.542 55.525 56.048 0.031 0.000 1.293 112 H CB 0.776 30.510 29.762 -0.047 0.000 1.415 112 H HN 0.232 nan 8.280 nan 0.000 0.472 113 L N 5.042 126.370 121.223 0.176 0.000 2.283 113 L HA 0.239 4.579 4.340 0.000 0.000 0.287 113 L C -0.770 176.210 176.870 0.184 0.000 1.073 113 L CA -0.274 54.645 54.840 0.132 0.000 0.822 113 L CB 0.234 42.339 42.059 0.077 0.000 1.186 113 L HN 0.357 nan 8.230 nan 0.000 0.436 114 V N 4.885 124.916 119.914 0.195 0.000 2.439 114 V HA 0.709 4.830 4.120 0.000 0.000 0.282 114 V C 0.278 176.515 176.094 0.239 0.000 1.039 114 V CA -0.121 62.316 62.300 0.228 0.000 0.913 114 V CB 1.156 33.144 31.823 0.275 0.000 0.983 114 V HN 0.897 nan 8.190 nan 0.000 0.460 115 S N 2.732 118.533 115.700 0.167 0.000 2.843 115 S HA 0.471 4.941 4.470 0.000 0.000 0.301 115 S C -0.363 174.288 174.600 0.085 0.000 1.206 115 S CA -0.497 57.786 58.200 0.139 0.000 0.875 115 S CB 1.107 64.363 63.200 0.093 0.000 1.248 115 S HN 0.880 nan 8.310 nan 0.000 0.555 116 N N -0.037 118.697 118.700 0.057 0.000 2.721 116 N HA -0.130 4.610 4.740 0.000 0.000 0.249 116 N C -0.681 174.834 175.510 0.010 0.000 1.072 116 N CA 0.854 53.916 53.050 0.021 0.000 0.710 116 N CB -1.701 36.792 38.487 0.009 0.000 0.993 116 N HN 0.340 nan 8.380 nan 0.000 0.547 117 V N 1.062 120.996 119.914 0.033 0.000 2.439 117 V HA 0.207 4.327 4.120 0.000 0.000 0.271 117 V C 0.928 177.023 176.094 0.002 0.000 1.040 117 V CA 0.107 62.428 62.300 0.036 0.000 1.002 117 V CB 0.376 32.242 31.823 0.072 0.000 1.000 117 V HN 0.182 nan 8.190 nan 0.000 0.477 118 I N 5.724 126.280 120.570 -0.024 0.000 2.418 118 I HA 0.410 4.580 4.170 0.000 0.000 0.287 118 I C -0.474 175.682 176.117 0.065 0.000 1.008 118 I CA -0.708 60.604 61.300 0.020 0.000 1.104 118 I CB 2.021 40.058 38.000 0.062 0.000 1.264 118 I HN 0.241 nan 8.210 nan 0.000 0.438 119 V N 6.499 126.477 119.914 0.106 0.000 2.394 119 V HA 0.387 4.507 4.120 0.000 0.000 0.282 119 V C 0.027 176.272 176.094 0.252 0.000 1.031 119 V CA -0.557 61.817 62.300 0.124 0.000 0.881 119 V CB 1.608 33.424 31.823 -0.011 0.000 0.982 119 V HN 0.638 nan 8.190 nan 0.000 0.451 120 K N 3.595 124.196 120.400 0.335 0.000 2.324 120 K HA 0.512 4.833 4.320 0.000 0.000 0.253 120 K C -0.633 176.138 176.600 0.286 0.000 0.932 120 K CA -0.624 55.849 56.287 0.309 0.000 0.799 120 K CB 1.855 34.553 32.500 0.329 0.000 1.154 120 K HN 0.740 nan 8.250 nan 0.000 0.425 121 E N 2.192 122.527 120.200 0.224 0.000 2.200 121 E HA 0.096 4.446 4.350 0.000 0.000 0.283 121 E C -0.246 176.395 176.600 0.069 0.000 1.015 121 E CA -0.515 55.995 56.400 0.184 0.000 0.819 121 E CB 1.438 31.241 29.700 0.172 0.000 1.081 121 E HN 0.652 nan 8.360 nan 0.000 0.397 122 T N -0.514 114.041 114.554 0.003 0.000 2.816 122 T HA 0.306 4.657 4.350 0.000 0.000 0.282 122 T C 1.350 176.019 174.700 -0.052 0.000 0.993 122 T CA -0.230 61.854 62.100 -0.027 0.000 0.994 122 T CB 1.443 70.284 68.868 -0.043 0.000 1.025 122 T HN 0.446 nan 8.240 nan 0.000 0.529 123 A N 1.165 123.958 122.820 -0.046 0.000 1.917 123 A HA 0.024 4.344 4.320 0.000 0.000 0.219 123 A C 1.507 179.051 177.584 -0.067 0.000 1.182 123 A CA 1.412 53.420 52.037 -0.048 0.000 0.633 123 A CB -1.589 17.386 19.000 -0.043 0.000 0.819 123 A HN 0.904 nan 8.150 nan 0.000 0.448 124 T N 2.544 117.046 114.554 -0.087 0.000 2.799 124 T HA 0.410 4.761 4.350 0.000 0.000 0.296 124 T C -2.492 172.106 174.700 -0.170 0.000 0.947 124 T CA -0.821 61.212 62.100 -0.111 0.000 1.141 124 T CB 0.871 69.672 68.868 -0.111 0.000 0.891 124 T HN 0.166 nan 8.240 nan 0.000 0.533 125 P HA 0.216 nan 4.420 nan 0.000 0.272 125 P C 0.378 177.512 177.300 -0.276 0.000 1.223 125 P CA -0.008 62.981 63.100 -0.186 0.000 0.784 125 P CB 0.345 31.986 31.700 -0.098 0.000 0.923 126 D N -1.836 118.320 120.400 -0.407 0.000 2.978 126 D HA -0.129 4.511 4.640 0.000 0.000 0.205 126 D C -0.423 175.441 176.300 -0.728 0.000 1.093 126 D CA 1.573 55.306 54.000 -0.446 0.000 1.006 126 D CB -1.793 38.923 40.800 -0.141 0.000 1.116 126 D HN 0.353 nan 8.370 nan 0.000 0.419 127 T N 0.703 114.779 114.554 -0.796 0.000 2.770 127 T HA 0.592 4.942 4.350 0.000 0.000 0.283 127 T C -0.061 174.240 174.700 -0.664 0.000 0.988 127 T CA -0.399 61.376 62.100 -0.541 0.000 0.957 127 T CB 0.644 69.365 68.868 -0.244 0.000 0.930 127 T HN -0.087 nan 8.240 nan 0.000 0.443 128 F N 1.285 121.249 119.950 0.023 0.000 2.532 128 F HA 0.474 5.001 4.527 0.000 0.000 0.321 128 F C 0.625 176.453 175.800 0.048 0.000 1.089 128 F CA -1.200 56.815 58.000 0.025 0.000 0.926 128 F CB 1.655 40.643 39.000 -0.021 0.000 1.168 128 F HN 0.406 nan 8.300 nan 0.000 0.459 129 E N 2.459 122.829 120.200 0.283 0.000 2.055 129 E HA 0.522 4.872 4.350 0.000 0.000 0.274 129 E C -1.621 175.188 176.600 0.349 0.000 0.949 129 E CA -0.414 56.162 56.400 0.294 0.000 0.775 129 E CB 1.084 30.959 29.700 0.293 0.000 1.097 129 E HN 0.473 nan 8.360 nan 0.000 0.404 130 V N 4.529 124.574 119.914 0.218 0.000 2.459 130 V HA 0.290 4.411 4.120 0.000 0.000 0.295 130 V C -0.163 175.873 176.094 -0.096 0.000 1.029 130 V CA -1.025 61.329 62.300 0.090 0.000 0.874 130 V CB 1.586 33.478 31.823 0.114 0.000 0.985 130 V HN 0.606 nan 8.190 nan 0.000 0.438 131 N N 3.086 121.513 118.700 -0.454 0.000 2.408 131 N HA 0.637 5.377 4.740 0.000 0.000 0.280 131 N C -0.704 174.664 175.510 -0.235 0.000 1.002 131 N CA -0.199 52.505 53.050 -0.577 0.000 0.907 131 N CB 1.725 39.367 38.487 -1.409 0.000 1.161 131 N HN 0.844 nan 8.380 nan 0.000 0.488 132 S N 1.514 117.139 115.700 -0.125 0.000 2.546 132 S HA 0.874 5.344 4.470 0.000 0.000 0.274 132 S C -0.834 173.770 174.600 0.008 0.000 1.121 132 S CA -1.032 57.129 58.200 -0.065 0.000 0.887 132 S CB 1.293 64.395 63.200 -0.163 0.000 1.094 132 S HN 0.684 nan 8.310 nan 0.000 0.474 133 A N 1.779 124.622 122.820 0.037 0.000 2.282 133 A HA 0.946 5.266 4.320 0.000 0.000 0.319 133 A C -0.538 177.145 177.584 0.165 0.000 1.121 133 A CA -0.882 51.193 52.037 0.064 0.000 0.836 133 A CB 0.320 19.320 19.000 -0.000 0.000 1.146 133 A HN 1.607 nan 8.150 nan 0.000 0.494 134 F N -0.931 119.036 119.950 0.030 0.000 2.645 134 F HA 0.818 5.345 4.527 0.000 0.000 0.310 134 F C -1.327 174.523 175.800 0.085 0.000 1.102 134 F CA -1.259 56.776 58.000 0.059 0.000 0.952 134 F CB 1.291 40.339 39.000 0.080 0.000 1.326 134 F HN 0.358 nan 8.300 nan 0.000 0.456 135 I N 3.455 124.149 120.570 0.207 0.000 2.418 135 I HA 0.385 4.556 4.170 0.000 0.000 0.287 135 I C -1.314 174.995 176.117 0.319 0.000 1.008 135 I CA -0.774 60.622 61.300 0.161 0.000 1.104 135 I CB 2.078 40.125 38.000 0.079 0.000 1.264 135 I HN 0.654 nan 8.210 nan 0.000 0.438 136 L N 7.132 128.595 121.223 0.399 0.000 2.262 136 L HA 0.390 4.730 4.340 0.000 0.000 0.288 136 L C -1.236 175.773 176.870 0.232 0.000 1.035 136 L CA -0.634 54.328 54.840 0.204 0.000 0.820 136 L CB 0.923 43.031 42.059 0.083 0.000 1.204 136 L HN 0.510 nan 8.230 nan 0.000 0.424 137 Y N 5.884 126.183 120.300 -0.003 0.000 2.367 137 Y HA 0.379 4.929 4.550 0.000 0.000 0.342 137 Y C -0.305 175.583 175.900 -0.021 0.000 0.979 137 Y CA -0.378 57.720 58.100 -0.004 0.000 1.161 137 Y CB 0.464 38.907 38.460 -0.028 0.000 1.155 137 Y HN 0.473 nan 8.280 nan 0.000 0.503 138 R N 6.429 126.787 120.500 -0.236 0.000 2.343 138 R HA 0.279 4.620 4.340 0.000 0.000 0.320 138 R C -1.573 174.555 176.300 -0.287 0.000 0.956 138 R CA -0.356 55.660 56.100 -0.141 0.000 0.836 138 R CB 1.025 31.346 30.300 0.035 0.000 1.151 138 R HN 0.861 nan 8.270 nan 0.000 0.450 139 N N 4.333 122.959 118.700 -0.123 0.000 2.354 139 N HA 0.327 5.067 4.740 0.000 0.000 0.287 139 N C -1.182 174.316 175.510 -0.020 0.000 1.016 139 N CA -0.408 52.597 53.050 -0.074 0.000 0.871 139 N CB 1.650 40.184 38.487 0.079 0.000 1.299 139 N HN 0.715 nan 8.380 nan 0.000 0.482 140 R N 3.198 123.683 120.500 -0.025 0.000 2.799 140 R HA 0.551 4.891 4.340 0.000 0.000 0.270 140 R C 0.506 176.806 176.300 -0.000 0.000 1.010 140 R CA -0.584 55.514 56.100 -0.003 0.000 0.916 140 R CB 1.116 31.417 30.300 0.002 0.000 1.228 140 R HN 0.435 nan 8.270 nan 0.000 0.469 141 L N -1.315 119.914 121.223 0.010 0.000 5.712 141 L HA -0.440 3.900 4.340 0.000 0.000 0.053 141 L C 1.492 178.366 176.870 0.006 0.000 2.787 141 L CA 1.900 56.745 54.840 0.010 0.000 1.527 141 L CB -1.247 40.815 42.059 0.006 0.000 2.908 141 L HN 0.872 nan 8.230 nan 0.000 0.994 142 E N -0.598 119.603 120.200 0.001 0.000 2.083 142 E HA 0.085 4.436 4.350 0.000 0.000 0.193 142 E C 1.350 177.950 176.600 -0.000 0.000 0.950 142 E CA 0.777 57.178 56.400 0.001 0.000 0.849 142 E CB 0.234 29.933 29.700 -0.002 0.000 0.827 142 E HN 0.395 nan 8.360 nan 0.000 0.465 143 R N 0.501 120.997 120.500 -0.007 0.000 2.572 143 R HA 0.176 4.516 4.340 0.000 0.000 0.370 143 R C 0.008 176.292 176.300 -0.027 0.000 1.005 143 R CA -0.083 56.011 56.100 -0.011 0.000 1.146 143 R CB 0.770 31.064 30.300 -0.011 0.000 1.390 143 R HN 0.126 nan 8.270 nan 0.000 0.553 144 Q N 1.849 121.629 119.800 -0.033 0.000 2.286 144 Q HA 0.201 4.541 4.340 0.000 0.000 0.267 144 Q C -1.049 174.891 176.000 -0.099 0.000 1.028 144 Q CA 0.232 56.001 55.803 -0.057 0.000 0.901 144 Q CB 0.985 29.697 28.738 -0.043 0.000 1.183 144 Q HN -0.105 nan 8.270 nan 0.000 0.392 145 V N 5.371 125.198 119.914 -0.144 0.000 2.483 145 V HA 0.309 4.429 4.120 0.000 0.000 0.297 145 V C -0.934 174.981 176.094 -0.298 0.000 1.027 145 V CA -0.769 61.368 62.300 -0.270 0.000 0.855 145 V CB 1.942 33.608 31.823 -0.262 0.000 0.995 145 V HN 0.803 nan 8.190 nan 0.000 0.424 146 D N 5.730 125.915 120.400 -0.359 0.000 2.408 146 D HA 0.524 5.164 4.640 0.000 0.000 0.243 146 D C -0.579 175.371 176.300 -0.583 0.000 1.075 146 D CA -0.113 53.624 54.000 -0.437 0.000 0.832 146 D CB 2.777 43.398 40.800 -0.298 0.000 1.162 146 D HN 0.328 nan 8.370 nan 0.000 0.515 147 I N 2.581 122.781 120.570 -0.617 0.000 2.355 147 I HA 0.313 4.483 4.170 0.000 0.000 0.288 147 I C -0.636 175.195 176.117 -0.477 0.000 0.999 147 I CA -0.687 60.373 61.300 -0.399 0.000 1.163 147 I CB 0.649 38.539 38.000 -0.184 0.000 1.316 147 I HN 0.085 nan 8.210 nan 0.000 0.454 148 F N 4.917 124.901 119.950 0.055 0.000 2.469 148 F HA 0.801 5.329 4.527 0.000 0.000 0.332 148 F C 0.400 176.219 175.800 0.033 0.000 1.103 148 F CA -0.667 57.408 58.000 0.124 0.000 0.979 148 F CB 1.720 40.956 39.000 0.393 0.000 1.137 148 F HN 0.391 nan 8.300 nan 0.000 0.463 149 A N 1.339 124.186 122.820 0.044 0.000 2.454 149 A HA 0.998 5.318 4.320 0.000 0.000 0.302 149 A C -0.277 177.019 177.584 -0.480 0.000 1.079 149 A CA -0.136 51.726 52.037 -0.292 0.000 0.731 149 A CB 1.692 20.587 19.000 -0.174 0.000 1.299 149 A HN 1.210 nan 8.150 nan 0.000 0.413 150 G N -0.053 108.203 108.800 -0.907 0.000 2.335 150 G HA2 0.548 4.508 3.960 0.000 0.000 0.291 150 G HA3 0.548 4.508 3.960 0.000 0.000 0.291 150 G C -1.466 173.176 174.900 -0.431 0.000 1.261 150 G CA 0.015 44.776 45.100 -0.564 0.000 0.871 150 G HN 1.263 nan 8.290 nan 0.000 0.491 151 E N -0.833 119.369 120.200 0.003 0.000 2.343 151 E HA 0.778 5.128 4.350 0.000 0.000 0.270 151 E C -1.002 175.751 176.600 0.255 0.000 0.895 151 E CA -1.114 55.373 56.400 0.144 0.000 0.767 151 E CB 2.462 32.182 29.700 0.033 0.000 1.248 151 E HN 0.489 nan 8.360 nan 0.000 0.440 152 R N 1.208 121.815 120.500 0.179 0.000 2.562 152 R HA 0.486 4.826 4.340 0.000 0.000 0.298 152 R C -0.573 175.751 176.300 0.039 0.000 0.961 152 R CA -0.962 55.190 56.100 0.087 0.000 0.881 152 R CB 2.032 32.337 30.300 0.009 0.000 1.159 152 R HN 0.436 nan 8.270 nan 0.000 0.450 153 R N 2.142 122.689 120.500 0.079 0.000 2.312 153 R HA 0.266 4.606 4.340 0.000 0.000 0.310 153 R C -1.075 175.320 176.300 0.157 0.000 1.064 153 R CA -0.747 55.423 56.100 0.117 0.000 0.983 153 R CB 1.082 31.505 30.300 0.204 0.000 1.139 153 R HN 0.477 nan 8.270 nan 0.000 0.536 154 D N 1.187 121.687 120.400 0.166 0.000 2.268 154 D HA 0.345 4.985 4.640 0.000 0.000 0.249 154 D C -0.471 175.937 176.300 0.181 0.000 1.008 154 D CA -0.578 53.538 54.000 0.194 0.000 0.939 154 D CB 2.329 43.294 40.800 0.275 0.000 1.170 154 D HN 0.020 nan 8.370 nan 0.000 0.468 155 V N 2.269 122.276 119.914 0.154 0.000 2.376 155 V HA 0.362 4.483 4.120 0.000 0.000 0.287 155 V C -0.323 175.825 176.094 0.090 0.000 1.015 155 V CA -0.618 61.755 62.300 0.122 0.000 0.834 155 V CB 1.005 32.888 31.823 0.099 0.000 1.001 155 V HN 0.289 nan 8.190 nan 0.000 0.428 156 L N 5.657 126.932 121.223 0.086 0.000 2.329 156 L HA 0.694 5.034 4.340 0.000 0.000 0.279 156 L C -0.042 176.908 176.870 0.134 0.000 1.014 156 L CA -0.736 54.131 54.840 0.045 0.000 0.814 156 L CB 2.058 44.030 42.059 -0.145 0.000 1.257 156 L HN 0.507 nan 8.230 nan 0.000 0.424 157 R N 1.883 122.444 120.500 0.101 0.000 2.562 157 R HA 0.483 4.823 4.340 0.000 0.000 0.298 157 R C -0.664 175.708 176.300 0.121 0.000 0.961 157 R CA -0.958 55.188 56.100 0.075 0.000 0.881 157 R CB 2.019 32.311 30.300 -0.014 0.000 1.159 157 R HN 0.480 nan 8.270 nan 0.000 0.450 158 R N 1.334 121.883 120.500 0.081 0.000 2.449 158 R HA 0.285 4.625 4.340 0.000 0.000 0.296 158 R C -0.554 175.646 176.300 -0.167 0.000 1.047 158 R CA 0.280 56.282 56.100 -0.163 0.000 1.018 158 R CB 0.866 31.092 30.300 -0.123 0.000 0.962 158 R HN 0.637 nan 8.270 nan 0.000 0.428 159 A N 2.185 124.867 122.820 -0.230 0.000 2.556 159 A HA 0.179 4.499 4.320 0.000 0.000 0.294 159 A C -1.166 176.332 177.584 -0.144 0.000 1.091 159 A CA -0.792 51.159 52.037 -0.143 0.000 0.704 159 A CB 1.726 20.669 19.000 -0.095 0.000 1.300 159 A HN 0.583 nan 8.150 nan 0.000 0.406 160 D N 1.375 121.717 120.400 -0.097 0.000 2.551 160 D HA 0.356 4.997 4.640 0.000 0.000 0.223 160 D C -0.354 175.915 176.300 -0.052 0.000 1.144 160 D CA 0.364 54.317 54.000 -0.077 0.000 1.025 160 D CB -0.559 40.205 40.800 -0.060 0.000 1.085 160 D HN 0.585 nan 8.370 nan 0.000 0.506 161 N N 0.129 118.800 118.700 -0.048 0.000 2.647 161 N HA 0.247 4.988 4.740 0.000 0.000 0.266 161 N C 0.593 176.107 175.510 0.006 0.000 1.373 161 N CA -0.800 52.244 53.050 -0.011 0.000 0.807 161 N CB 0.376 38.867 38.487 0.007 0.000 1.513 161 N HN -0.289 nan 8.380 nan 0.000 0.505 162 N N -0.449 118.267 118.700 0.026 0.000 2.247 162 N HA -0.093 4.647 4.740 0.000 0.000 0.189 162 N C 0.707 176.257 175.510 0.067 0.000 1.009 162 N CA 1.194 54.266 53.050 0.037 0.000 0.872 162 N CB -0.327 38.182 38.487 0.038 0.000 0.980 162 N HN 0.555 nan 8.380 nan 0.000 0.436 163 L N -1.762 119.532 121.223 0.118 0.000 2.513 163 L HA 0.295 4.635 4.340 0.000 0.000 0.222 163 L C 1.680 178.702 176.870 0.253 0.000 1.096 163 L CA 0.648 55.631 54.840 0.239 0.000 0.857 163 L CB -0.039 42.241 42.059 0.369 0.000 1.026 163 L HN 0.229 nan 8.230 nan 0.000 0.469 164 G N -0.994 107.829 108.800 0.039 0.000 2.225 164 G HA2 -0.300 3.660 3.960 0.000 0.000 0.254 164 G HA3 -0.300 3.660 3.960 0.000 0.000 0.254 164 G C 0.261 174.796 174.900 -0.608 0.000 0.988 164 G CA 0.103 45.044 45.100 -0.266 0.000 0.625 164 G HN 0.190 nan 8.290 nan 0.000 0.527 165 F N 0.860 120.726 119.950 -0.141 0.000 2.588 165 F HA 0.723 5.250 4.527 0.000 0.000 0.314 165 F C 0.462 176.103 175.800 -0.265 0.000 1.069 165 F CA -0.271 57.495 58.000 -0.391 0.000 0.931 165 F CB 2.350 40.716 39.000 -1.056 0.000 1.260 165 F HN 0.350 nan 8.300 nan 0.000 0.465 166 S N 0.978 116.655 115.700 -0.039 0.000 2.599 166 S HA 0.837 5.307 4.470 0.000 0.000 0.294 166 S C -1.085 173.503 174.600 -0.019 0.000 1.094 166 S CA -0.789 57.403 58.200 -0.013 0.000 0.931 166 S CB 1.657 64.835 63.200 -0.036 0.000 1.093 166 S HN 0.485 nan 8.310 nan 0.000 0.488 167 I N 1.979 122.555 120.570 0.010 0.000 2.321 167 I HA 0.521 4.691 4.170 0.000 0.000 0.291 167 I C 0.919 177.057 176.117 0.034 0.000 0.998 167 I CA -0.736 60.593 61.300 0.049 0.000 1.227 167 I CB 1.553 39.611 38.000 0.097 0.000 1.368 167 I HN 0.927 nan 8.210 nan 0.000 0.466 168 A N 5.407 128.262 122.820 0.057 0.000 1.942 168 A HA 0.312 4.632 4.320 0.000 0.000 0.209 168 A C 0.668 178.318 177.584 0.111 0.000 1.214 168 A CA 0.764 52.837 52.037 0.059 0.000 0.686 168 A CB 0.262 19.285 19.000 0.038 0.000 0.871 168 A HN 0.603 nan 8.150 nan 0.000 0.460 169 K N -0.945 119.535 120.400 0.133 0.000 2.501 169 K HA 0.567 4.887 4.320 0.000 0.000 0.252 169 K C -0.872 175.827 176.600 0.166 0.000 0.934 169 K CA -0.277 56.114 56.287 0.173 0.000 0.797 169 K CB 2.267 34.871 32.500 0.175 0.000 1.270 169 K HN 0.275 nan 8.250 nan 0.000 0.431 170 R N 1.603 122.189 120.500 0.144 0.000 2.502 170 R HA 0.466 4.806 4.340 0.000 0.000 0.298 170 R C -1.315 174.977 176.300 -0.014 0.000 1.018 170 R CA -0.338 55.807 56.100 0.075 0.000 0.899 170 R CB 1.531 31.877 30.300 0.077 0.000 1.181 170 R HN 0.612 nan 8.270 nan 0.000 0.444 171 T N 5.835 120.430 114.554 0.068 0.000 2.779 171 T HA 0.440 4.790 4.350 0.000 0.000 0.280 171 T C -0.167 174.540 174.700 0.013 0.000 0.987 171 T CA -0.573 61.592 62.100 0.108 0.000 0.966 171 T CB 0.795 69.847 68.868 0.306 0.000 0.933 171 T HN 0.347 nan 8.240 nan 0.000 0.442 172 I N 4.518 125.038 120.570 -0.084 0.000 2.330 172 I HA 0.318 4.488 4.170 0.000 0.000 0.289 172 I C -0.141 175.951 176.117 -0.041 0.000 1.001 172 I CA -0.699 60.569 61.300 -0.054 0.000 1.193 172 I CB 1.086 38.988 38.000 -0.163 0.000 1.345 172 I HN 0.540 nan 8.210 nan 0.000 0.461 173 L N 6.787 128.016 121.223 0.010 0.000 2.353 173 L HA 0.349 4.689 4.340 0.000 0.000 0.269 173 L C -0.092 176.814 176.870 0.061 0.000 1.085 173 L CA -0.592 54.244 54.840 -0.007 0.000 0.938 173 L CB 0.827 42.790 42.059 -0.160 0.000 1.312 173 L HN 0.414 nan 8.230 nan 0.000 0.429 174 L N 2.612 123.868 121.223 0.054 0.000 2.367 174 L HA 0.162 4.503 4.340 0.000 0.000 0.275 174 L C 0.318 177.196 176.870 0.014 0.000 1.129 174 L CA 0.256 55.117 54.840 0.035 0.000 0.839 174 L CB 0.547 42.589 42.059 -0.029 0.000 1.133 174 L HN 0.356 nan 8.230 nan 0.000 0.453 175 D N 6.568 126.958 120.400 -0.016 0.000 2.551 175 D HA 0.433 5.073 4.640 0.000 0.000 0.223 175 D C -0.410 175.878 176.300 -0.020 0.000 1.144 175 D CA 0.364 54.347 54.000 -0.028 0.000 1.025 175 D CB 0.267 41.035 40.800 -0.053 0.000 1.085 175 D HN 0.604 nan 8.370 nan 0.000 0.506 176 A N 0.572 123.379 122.820 -0.021 0.000 2.565 176 A HA 0.428 4.748 4.320 0.000 0.000 0.298 176 A C 0.698 178.270 177.584 -0.021 0.000 1.062 176 A CA -0.587 51.438 52.037 -0.020 0.000 0.723 176 A CB 0.988 19.987 19.000 -0.002 0.000 1.282 176 A HN 0.209 nan 8.150 nan 0.000 0.400 177 S N 0.872 116.558 115.700 -0.024 0.000 2.289 177 S HA 0.169 4.639 4.470 0.000 0.000 0.193 177 S C 0.815 175.427 174.600 0.020 0.000 1.002 177 S CA 1.182 59.375 58.200 -0.011 0.000 0.951 177 S CB -0.660 62.523 63.200 -0.029 0.000 0.920 177 S HN 0.892 nan 8.310 nan 0.000 0.502 178 T N 4.216 118.771 114.554 0.003 0.000 2.834 178 T HA 0.413 4.763 4.350 0.000 0.000 0.298 178 T C -0.467 174.227 174.700 -0.009 0.000 0.966 178 T CA -0.401 61.703 62.100 0.007 0.000 1.141 178 T CB 0.196 69.062 68.868 -0.005 0.000 0.905 178 T HN 0.097 nan 8.240 nan 0.000 0.535 179 L N 4.800 126.017 121.223 -0.011 0.000 2.477 179 L HA 0.071 4.411 4.340 0.000 0.000 0.272 179 L C 1.336 178.195 176.870 -0.018 0.000 1.157 179 L CA 0.023 54.850 54.840 -0.021 0.000 0.889 179 L CB 0.047 42.077 42.059 -0.048 0.000 1.158 179 L HN 0.589 nan 8.230 nan 0.000 0.473 180 L N 1.260 122.453 121.223 -0.050 0.000 2.313 180 L HA 0.030 4.371 4.340 0.000 0.000 0.214 180 L C 1.260 178.084 176.870 -0.077 0.000 1.119 180 L CA 0.796 55.586 54.840 -0.084 0.000 0.809 180 L CB -0.573 41.401 42.059 -0.142 0.000 0.933 180 L HN 0.689 nan 8.230 nan 0.000 0.449 181 S N 0.880 116.558 115.700 -0.036 0.000 2.584 181 S HA 0.073 4.543 4.470 0.000 0.000 0.273 181 S C 1.468 176.095 174.600 0.046 0.000 1.311 181 S CA -0.574 57.643 58.200 0.028 0.000 1.034 181 S CB 0.796 64.136 63.200 0.234 0.000 0.939 181 S HN 0.441 nan 8.310 nan 0.000 0.513 182 N N 2.550 121.270 118.700 0.032 0.000 2.459 182 N HA -0.067 4.673 4.740 0.000 0.000 0.181 182 N C 0.017 175.545 175.510 0.030 0.000 1.046 182 N CA 0.686 53.749 53.050 0.022 0.000 0.904 182 N CB -0.756 37.738 38.487 0.011 0.000 0.964 182 N HN 0.721 nan 8.380 nan 0.000 0.444 183 N N -0.712 118.020 118.700 0.055 0.000 3.039 183 N HA 0.293 5.033 4.740 0.000 0.000 0.257 183 N C -1.527 174.025 175.510 0.069 0.000 1.497 183 N CA -0.855 52.217 53.050 0.037 0.000 0.861 183 N CB 0.662 39.158 38.487 0.015 0.000 1.479 183 N HN -0.035 nan 8.380 nan 0.000 0.547 184 L N 1.116 122.352 121.223 0.022 0.000 2.679 184 L HA 0.357 4.698 4.340 0.000 0.000 0.238 184 L C 0.709 177.602 176.870 0.037 0.000 1.330 184 L CA -0.384 54.499 54.840 0.072 0.000 0.935 184 L CB 0.641 42.766 42.059 0.110 0.000 1.243 184 L HN 0.796 nan 8.230 nan 0.000 0.484 185 S N -0.536 115.135 115.700 -0.049 0.000 2.603 185 S HA 0.077 4.547 4.470 0.000 0.000 0.220 185 S C 0.876 175.297 174.600 -0.298 0.000 0.967 185 S CA -0.271 57.840 58.200 -0.147 0.000 0.920 185 S CB 0.027 63.177 63.200 -0.083 0.000 0.773 185 S HN 0.508 nan 8.310 nan 0.000 0.529 186 M N -0.010 119.411 119.600 -0.299 0.000 2.527 186 M HA 0.657 5.137 4.480 0.000 0.000 0.283 186 M C -1.281 174.628 176.300 -0.651 0.000 1.188 186 M CA -0.866 54.192 55.300 -0.403 0.000 0.941 186 M CB -0.447 31.923 32.600 -0.384 0.000 1.498 186 M HN 0.010 nan 8.290 nan 0.000 0.510 187 F N 0.186 119.936 119.950 -0.334 0.000 2.508 187 F HA 0.681 5.208 4.527 0.000 0.000 0.325 187 F C -0.718 174.868 175.800 -0.357 0.000 1.090 187 F CA -0.353 57.435 58.000 -0.352 0.000 0.945 187 F CB 1.614 40.201 39.000 -0.687 0.000 1.156 187 F HN 0.408 nan 8.300 nan 0.000 0.463 188 F N 0.000 119.988 119.950 0.063 0.000 2.286 188 F HA 0.000 4.527 4.527 0.000 0.000 0.279 188 F CA 0.000 57.936 58.000 -0.106 0.000 1.383 188 F CB 0.000 38.852 39.000 -0.246 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574