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 2xso_1_X 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 0.000 175.471 175.800 -0.548 0.000 0.967 8 F CA 0.000 57.757 58.000 -0.405 0.000 1.383 8 F CB 0.000 38.934 39.000 -0.109 0.000 1.145 9 F N 5.421 124.803 119.950 -0.948 0.000 2.385 9 F HA 0.620 5.148 4.527 0.001 0.000 0.360 9 F C -0.064 175.203 175.800 -0.887 0.000 1.122 9 F CA -0.524 57.001 58.000 -0.790 0.000 1.090 9 F CB 1.306 39.883 39.000 -0.705 0.000 1.150 9 F HN 0.262 nan 8.300 nan 0.000 0.472 10 K N 0.331 120.491 120.400 -0.401 0.000 2.288 10 K HA 0.502 4.822 4.320 0.001 0.000 0.234 10 K C -0.297 176.282 176.600 -0.037 0.000 1.037 10 K CA -1.043 55.105 56.287 -0.232 0.000 0.914 10 K CB 0.365 32.764 32.500 -0.169 0.000 1.197 10 K HN 0.377 nan 8.250 nan 0.000 0.471 11 T N 1.588 116.153 114.554 0.017 0.000 2.819 11 T HA -0.119 4.232 4.350 0.001 0.000 0.282 11 T C -0.053 174.707 174.700 0.099 0.000 1.013 11 T CA 0.272 62.432 62.100 0.101 0.000 1.159 11 T CB -0.418 68.492 68.868 0.071 0.000 1.007 11 T HN 0.318 nan 8.240 nan 0.000 0.514 12 F N 2.951 122.957 119.950 0.093 0.000 2.623 12 F HA 0.030 4.558 4.527 0.001 0.000 0.383 12 F C 0.988 176.802 175.800 0.022 0.000 1.077 12 F CA -0.373 57.687 58.000 0.100 0.000 1.268 12 F CB 0.231 39.343 39.000 0.186 0.000 1.053 12 F HN 0.578 nan 8.300 nan 0.000 0.571 13 E N 7.409 127.174 120.200 -0.725 0.000 1.972 13 E HA 0.018 4.368 4.350 0.001 0.000 0.292 13 E C -0.983 175.270 176.600 -0.577 0.000 1.193 13 E CA -0.334 55.680 56.400 -0.643 0.000 1.228 13 E CB -0.250 29.152 29.700 -0.496 0.000 1.167 13 E HN 0.522 nan 8.360 nan 0.000 0.479 14 W N 3.041 124.274 121.300 -0.112 0.000 2.193 14 W HA 0.229 4.889 4.660 0.001 0.000 0.338 14 W C -2.161 174.379 176.519 0.034 0.000 1.310 14 W CA -2.496 54.923 57.345 0.123 0.000 1.243 14 W CB -0.338 29.272 29.460 0.249 0.000 1.165 14 W HN 0.139 nan 8.180 nan 0.000 0.566 15 P HA 0.026 nan 4.420 nan 0.000 0.269 15 P C 0.433 177.893 177.300 0.267 0.000 1.215 15 P CA -0.032 63.181 63.100 0.189 0.000 0.780 15 P CB 1.239 33.043 31.700 0.174 0.000 0.898 16 S N 0.575 116.367 115.700 0.152 0.000 2.355 16 S HA -0.119 4.351 4.470 0.001 0.000 0.222 16 S C 0.952 175.642 174.600 0.150 0.000 1.031 16 S CA 1.144 59.439 58.200 0.158 0.000 0.993 16 S CB -0.310 62.940 63.200 0.084 0.000 0.859 16 S HN 0.510 nan 8.310 nan 0.000 0.453 17 K N 1.934 122.402 120.400 0.113 0.000 2.262 17 K HA 0.500 4.821 4.320 0.001 0.000 0.282 17 K C -0.408 176.256 176.600 0.106 0.000 1.066 17 K CA -0.416 55.927 56.287 0.093 0.000 0.901 17 K CB 0.654 33.195 32.500 0.069 0.000 1.089 17 K HN 0.234 nan 8.250 nan 0.000 0.476 18 A N 3.364 126.240 122.820 0.092 0.000 2.445 18 A HA 0.442 4.762 4.320 0.001 0.000 0.242 18 A C 0.088 177.711 177.584 0.065 0.000 1.075 18 A CA -0.127 51.960 52.037 0.083 0.000 0.777 18 A CB 0.336 19.365 19.000 0.048 0.000 1.013 18 A HN 0.923 nan 8.150 nan 0.000 0.493 19 A N 1.525 124.382 122.820 0.062 0.000 2.547 19 A HA 0.472 4.792 4.320 0.001 0.000 0.233 19 A C 1.099 178.691 177.584 0.013 0.000 1.067 19 A CA 0.348 52.407 52.037 0.036 0.000 0.763 19 A CB -0.492 18.511 19.000 0.005 0.000 1.007 19 A HN 1.918 nan 8.150 nan 0.000 0.506 20 G N -0.655 108.149 108.800 0.007 0.000 2.664 20 G HA2 0.344 4.304 3.960 0.001 0.000 0.242 20 G HA3 0.344 4.304 3.960 0.001 0.000 0.242 20 G C 0.840 175.733 174.900 -0.013 0.000 1.225 20 G CA -0.300 44.801 45.100 0.002 0.000 0.849 20 G HN 0.737 nan 8.290 nan 0.000 0.581 21 L N 0.176 121.395 121.223 -0.006 0.000 2.201 21 L HA -0.071 4.269 4.340 0.001 0.000 0.212 21 L C 2.706 179.567 176.870 -0.016 0.000 1.105 21 L CA 1.139 55.974 54.840 -0.009 0.000 0.775 21 L CB -0.355 41.704 42.059 -0.001 0.000 0.913 21 L HN 0.496 nan 8.230 nan 0.000 0.440 22 E N 0.314 120.505 120.200 -0.015 0.000 2.046 22 E HA -0.196 4.155 4.350 0.001 0.000 0.190 22 E C 1.942 178.519 176.600 -0.038 0.000 0.982 22 E CA 0.829 57.219 56.400 -0.017 0.000 0.800 22 E CB -0.350 29.345 29.700 -0.009 0.000 0.756 22 E HN 0.158 nan 8.360 nan 0.000 0.449 23 L N 0.963 122.149 121.223 -0.061 0.000 1.994 23 L HA -0.214 4.127 4.340 0.001 0.000 0.208 23 L C 2.291 179.063 176.870 -0.163 0.000 1.071 23 L CA 1.903 56.662 54.840 -0.134 0.000 0.745 23 L CB -0.896 41.059 42.059 -0.173 0.000 0.892 23 L HN 0.079 nan 8.230 nan 0.000 0.431 24 Q N 0.053 119.783 119.800 -0.116 0.000 2.062 24 Q HA -0.295 4.046 4.340 0.001 0.000 0.209 24 Q C 2.235 178.172 176.000 -0.105 0.000 0.996 24 Q CA 2.495 58.236 55.803 -0.105 0.000 0.859 24 Q CB -0.671 28.034 28.738 -0.055 0.000 0.920 24 Q HN 0.671 nan 8.270 nan 0.000 0.415 25 N N -0.400 118.260 118.700 -0.067 0.000 2.084 25 N HA -0.197 4.544 4.740 0.001 0.000 0.190 25 N C 1.572 177.043 175.510 -0.065 0.000 1.030 25 N CA 1.594 54.615 53.050 -0.048 0.000 0.849 25 N CB -0.051 38.430 38.487 -0.010 0.000 1.012 25 N HN 0.418 nan 8.380 nan 0.000 0.423 26 E N 0.310 120.485 120.200 -0.041 0.000 2.058 26 E HA -0.166 4.184 4.350 0.001 0.000 0.194 26 E C 2.150 178.762 176.600 0.020 0.000 0.997 26 E CA 1.053 57.480 56.400 0.045 0.000 0.801 26 E CB -0.020 29.745 29.700 0.108 0.000 0.746 26 E HN 0.432 nan 8.360 nan 0.000 0.450 27 I N 0.915 121.346 120.570 -0.232 0.000 2.286 27 I HA -0.221 3.949 4.170 0.001 0.000 0.245 27 I C 2.242 178.118 176.117 -0.403 0.000 1.104 27 I CA 0.992 61.977 61.300 -0.526 0.000 1.397 27 I CB -0.092 37.507 38.000 -0.668 0.000 1.072 27 I HN 0.079 nan 8.210 nan 0.000 0.417 28 E N 0.296 120.306 120.200 -0.317 0.000 2.058 28 E HA -0.269 4.081 4.350 0.001 0.000 0.194 28 E C 2.194 178.311 176.600 -0.805 0.000 0.997 28 E CA 1.080 57.190 56.400 -0.484 0.000 0.801 28 E CB -0.067 29.403 29.700 -0.382 0.000 0.746 28 E HN 0.417 nan 8.360 nan 0.000 0.450 29 Q N -0.150 119.407 119.800 -0.405 0.000 2.170 29 Q HA -0.152 4.189 4.340 0.001 0.000 0.203 29 Q C 1.980 177.955 176.000 -0.042 0.000 0.976 29 Q CA 0.944 56.642 55.803 -0.174 0.000 0.858 29 Q CB -0.389 28.360 28.738 0.017 0.000 0.907 29 Q HN 0.333 nan 8.270 nan 0.000 0.433 30 F N 0.117 119.965 119.950 -0.171 0.000 2.134 30 F HA -0.254 4.273 4.527 0.001 0.000 0.299 30 F C 1.729 177.496 175.800 -0.055 0.000 1.097 30 F CA 1.227 59.165 58.000 -0.102 0.000 1.264 30 F CB -0.286 38.600 39.000 -0.189 0.000 1.001 30 F HN -0.029 nan 8.300 nan 0.000 0.479 31 Y N -0.467 119.662 120.300 -0.285 0.000 2.242 31 Y HA -0.181 4.370 4.550 0.001 0.000 0.291 31 Y C 2.336 178.171 175.900 -0.109 0.000 1.137 31 Y CA 1.078 58.998 58.100 -0.300 0.000 1.181 31 Y CB -1.373 37.015 38.460 -0.121 0.000 0.989 31 Y HN 0.124 nan 8.280 nan 0.000 0.527 32 Y N -0.314 120.028 120.300 0.071 0.000 2.224 32 Y HA -0.166 4.384 4.550 0.001 0.000 0.289 32 Y C 2.423 178.310 175.900 -0.021 0.000 1.146 32 Y CA 0.653 58.772 58.100 0.031 0.000 1.182 32 Y CB -1.017 37.469 38.460 0.044 0.000 0.983 32 Y HN 0.049 nan 8.280 nan 0.000 0.524 33 R N 0.058 120.606 120.500 0.080 0.000 2.075 33 R HA -0.147 4.194 4.340 0.001 0.000 0.232 33 R C 2.254 178.521 176.300 -0.054 0.000 1.126 33 R CA 1.332 57.438 56.100 0.010 0.000 0.963 33 R CB -0.331 29.974 30.300 0.007 0.000 0.858 33 R HN 0.409 nan 8.270 nan 0.000 0.435 34 E N 0.820 120.905 120.200 -0.192 0.000 2.077 34 E HA -0.203 4.147 4.350 0.001 0.000 0.193 34 E C 1.922 178.472 176.600 -0.082 0.000 0.989 34 E CA 1.221 57.544 56.400 -0.129 0.000 0.800 34 E CB -0.025 29.510 29.700 -0.275 0.000 0.746 34 E HN 0.345 nan 8.360 nan 0.000 0.452 35 A N 1.086 123.856 122.820 -0.082 0.000 1.908 35 A HA -0.232 4.089 4.320 0.001 0.000 0.218 35 A C 2.169 179.716 177.584 -0.061 0.000 1.181 35 A CA 1.455 53.420 52.037 -0.120 0.000 0.627 35 A CB -0.523 18.501 19.000 0.041 0.000 0.818 35 A HN 0.273 nan 8.150 nan 0.000 0.445 36 Q N -0.319 119.491 119.800 0.016 0.000 2.061 36 Q HA -0.136 4.204 4.340 0.001 0.000 0.204 36 Q C 2.226 178.259 176.000 0.055 0.000 0.984 36 Q CA 1.407 57.254 55.803 0.073 0.000 0.846 36 Q CB -0.487 28.275 28.738 0.040 0.000 0.902 36 Q HN 0.745 nan 8.270 nan 0.000 0.421 37 L N 0.047 121.268 121.223 -0.004 0.000 2.012 37 L HA -0.222 4.119 4.340 0.001 0.000 0.210 37 L C 2.458 179.248 176.870 -0.133 0.000 1.073 37 L CA 1.041 55.871 54.840 -0.016 0.000 0.748 37 L CB -0.497 41.610 42.059 0.079 0.000 0.891 37 L HN 0.207 nan 8.230 nan 0.000 0.431 38 L N -0.802 120.278 121.223 -0.238 0.000 2.109 38 L HA -0.173 4.168 4.340 0.001 0.000 0.207 38 L C 2.094 178.833 176.870 -0.218 0.000 1.086 38 L CA 0.867 55.477 54.840 -0.384 0.000 0.760 38 L CB -0.526 41.139 42.059 -0.657 0.000 0.910 38 L HN 0.231 nan 8.230 nan 0.000 0.437 39 D N -1.268 119.069 120.400 -0.105 0.000 2.224 39 D HA -0.127 4.514 4.640 0.001 0.000 0.205 39 D C 1.768 177.947 176.300 -0.202 0.000 0.965 39 D CA 1.142 55.102 54.000 -0.066 0.000 0.852 39 D CB -0.052 40.747 40.800 -0.002 0.000 0.947 39 D HN 0.402 nan 8.370 nan 0.000 0.494 40 H N -0.107 118.894 119.070 -0.116 0.000 2.549 40 H HA 0.274 4.831 4.556 0.001 0.000 0.279 40 H C 0.149 175.365 175.328 -0.186 0.000 1.018 40 H CA 0.009 55.990 56.048 -0.112 0.000 1.175 40 H CB 0.635 30.350 29.762 -0.079 0.000 1.485 40 H HN 0.003 nan 8.280 nan 0.000 0.543 41 R N -0.206 120.132 120.500 -0.269 0.000 3.532 41 R HA -0.139 4.202 4.340 0.001 0.000 0.284 41 R C 0.041 175.950 176.300 -0.652 0.000 1.140 41 R CA 0.472 56.190 56.100 -0.637 0.000 0.768 41 R CB -1.973 28.171 30.300 -0.259 0.000 1.252 41 R HN 0.250 nan 8.270 nan 0.000 0.454 42 A N 0.434 123.007 122.820 -0.411 0.000 3.004 42 A HA 0.352 4.673 4.320 0.001 0.000 0.286 42 A C 0.667 178.202 177.584 -0.082 0.000 1.632 42 A CA -0.387 51.549 52.037 -0.169 0.000 1.339 42 A CB -0.347 18.630 19.000 -0.039 0.000 1.136 42 A HN 0.439 nan 8.150 nan 0.000 0.577 43 Y N 0.349 120.729 120.300 0.133 0.000 2.206 43 Y HA -0.122 4.428 4.550 0.001 0.000 0.292 43 Y C 2.288 178.323 175.900 0.225 0.000 1.123 43 Y CA 1.486 59.702 58.100 0.194 0.000 1.142 43 Y CB -0.029 38.503 38.460 0.120 0.000 1.006 43 Y HN 0.588 nan 8.280 nan 0.000 0.518 44 E N 0.453 120.822 120.200 0.281 0.000 2.118 44 E HA -0.227 4.123 4.350 0.001 0.000 0.195 44 E C 2.256 178.994 176.600 0.231 0.000 0.992 44 E CA 1.394 57.922 56.400 0.213 0.000 0.804 44 E CB -0.266 29.511 29.700 0.128 0.000 0.741 44 E HN 0.444 nan 8.360 nan 0.000 0.458 45 A N -0.618 122.318 122.820 0.194 0.000 1.897 45 A HA -0.134 4.186 4.320 0.001 0.000 0.215 45 A C 1.982 179.682 177.584 0.194 0.000 1.181 45 A CA 1.155 53.287 52.037 0.158 0.000 0.620 45 A CB -0.957 18.110 19.000 0.111 0.000 0.821 45 A HN 0.532 nan 8.150 nan 0.000 0.443 46 W N -0.388 120.954 121.300 0.070 0.000 2.379 46 W HA -0.149 4.512 4.660 0.001 0.000 0.307 46 W C 1.798 178.368 176.519 0.084 0.000 1.200 46 W CA 1.745 59.123 57.345 0.054 0.000 1.297 46 W CB -0.499 28.978 29.460 0.029 0.000 1.140 46 W HN 0.338 nan 8.180 nan 0.000 0.507 47 F N 1.659 121.663 119.950 0.091 0.000 2.091 47 F HA -0.249 4.278 4.527 0.001 0.000 0.299 47 F C 2.320 178.036 175.800 -0.141 0.000 1.103 47 F CA 2.728 60.659 58.000 -0.114 0.000 1.228 47 F CB -1.105 37.893 39.000 -0.003 0.000 0.984 47 F HN -0.061 nan 8.300 nan 0.000 0.477 48 A N 0.218 123.031 122.820 -0.012 0.000 2.093 48 A HA -0.206 4.115 4.320 0.001 0.000 0.222 48 A C 2.175 179.665 177.584 -0.156 0.000 1.162 48 A CA 1.972 53.973 52.037 -0.061 0.000 0.655 48 A CB -1.262 17.767 19.000 0.049 0.000 0.805 48 A HN 0.547 nan 8.150 nan 0.000 0.461 49 L N -0.824 120.254 121.223 -0.242 0.000 2.418 49 L HA 0.107 4.447 4.340 0.001 0.000 0.218 49 L C 0.182 176.887 176.870 -0.275 0.000 1.125 49 L CA -0.165 54.547 54.840 -0.214 0.000 0.835 49 L CB -0.318 41.615 42.059 -0.209 0.000 0.953 49 L HN 0.257 nan 8.230 nan 0.000 0.454 50 L N 1.071 122.033 121.223 -0.436 0.000 2.385 50 L HA 0.120 4.460 4.340 0.001 0.000 0.281 50 L C -0.057 176.734 176.870 -0.132 0.000 1.106 50 L CA -0.418 54.223 54.840 -0.332 0.000 0.856 50 L CB 0.013 41.767 42.059 -0.509 0.000 1.186 50 L HN 0.040 nan 8.230 nan 0.000 0.453 51 D N 3.490 123.843 120.400 -0.078 0.000 2.419 51 D HA -0.020 4.620 4.640 0.001 0.000 0.236 51 D C 1.054 177.292 176.300 -0.102 0.000 1.165 51 D CA -0.064 53.884 54.000 -0.087 0.000 0.882 51 D CB 1.071 41.837 40.800 -0.057 0.000 1.201 51 D HN 0.377 nan 8.370 nan 0.000 0.443 52 K N 1.050 121.274 120.400 -0.293 0.000 2.280 52 K HA -0.158 4.162 4.320 0.001 0.000 0.202 52 K C 0.775 177.308 176.600 -0.112 0.000 1.047 52 K CA 1.024 57.049 56.287 -0.436 0.000 0.942 52 K CB -0.219 32.059 32.500 -0.370 0.000 0.739 52 K HN 0.522 nan 8.250 nan 0.000 0.457 53 D N -0.247 120.125 120.400 -0.048 0.000 2.388 53 D HA 0.041 4.682 4.640 0.001 0.000 0.221 53 D C 0.374 176.717 176.300 0.072 0.000 1.133 53 D CA -0.519 53.488 54.000 0.011 0.000 0.831 53 D CB -0.304 40.490 40.800 -0.009 0.000 0.962 53 D HN -0.063 nan 8.370 nan 0.000 0.502 54 I N 1.400 122.034 120.570 0.107 0.000 2.815 54 I HA 0.032 4.202 4.170 0.001 0.000 0.291 54 I C -0.416 175.856 176.117 0.258 0.000 1.209 54 I CA 0.434 61.829 61.300 0.158 0.000 1.431 54 I CB 0.343 38.428 38.000 0.141 0.000 1.351 54 I HN 0.228 nan 8.210 nan 0.000 0.585 55 H N 7.251 126.409 119.070 0.147 0.000 2.762 55 H HA 0.193 4.750 4.556 0.001 0.000 0.310 55 H C -1.679 173.806 175.328 0.261 0.000 1.004 55 H CA -0.873 55.291 56.048 0.192 0.000 1.267 55 H CB 0.611 30.451 29.762 0.129 0.000 1.437 55 H HN 0.689 nan 8.280 nan 0.000 0.498 56 Y N 6.904 127.276 120.300 0.120 0.000 2.676 56 Y HA 0.168 4.719 4.550 0.001 0.000 0.338 56 Y C -1.583 174.354 175.900 0.062 0.000 1.057 56 Y CA -0.707 57.435 58.100 0.069 0.000 1.314 56 Y CB -0.037 38.499 38.460 0.127 0.000 1.164 56 Y HN 0.481 nan 8.280 nan 0.000 0.509 57 F N 7.517 127.249 119.950 -0.364 0.000 2.458 57 F HA 0.604 5.132 4.527 0.001 0.000 0.336 57 F C -1.110 174.598 175.800 -0.154 0.000 1.114 57 F CA -1.351 56.492 58.000 -0.263 0.000 0.987 57 F CB 1.315 40.024 39.000 -0.485 0.000 1.130 57 F HN 0.403 nan 8.300 nan 0.000 0.458 58 M N 9.941 129.146 119.600 -0.659 0.000 2.149 58 M HA 0.442 4.922 4.480 0.001 0.000 0.273 58 M C -3.007 172.871 176.300 -0.703 0.000 0.972 58 M CA -1.797 53.164 55.300 -0.565 0.000 0.984 58 M CB 2.135 34.680 32.600 -0.092 0.000 1.699 58 M HN 0.308 nan 8.290 nan 0.000 0.462 59 P HA 0.418 nan 4.420 nan 0.000 0.284 59 P C -1.098 176.127 177.300 -0.125 0.000 1.292 59 P CA -0.505 62.392 63.100 -0.338 0.000 0.800 59 P CB 0.872 32.638 31.700 0.111 0.000 1.188 60 L N -0.219 120.930 121.223 -0.123 0.000 2.439 60 L HA 0.550 4.890 4.340 0.001 0.000 0.259 60 L C 1.048 177.873 176.870 -0.075 0.000 1.129 60 L CA -0.443 54.277 54.840 -0.200 0.000 0.803 60 L CB 0.329 42.257 42.059 -0.218 0.000 1.161 60 L HN 0.318 nan 8.230 nan 0.000 0.462 61 R N -0.249 120.196 120.500 -0.092 0.000 2.604 61 R HA 0.557 4.898 4.340 0.001 0.000 0.281 61 R C -1.314 174.921 176.300 -0.107 0.000 1.020 61 R CA -0.418 55.562 56.100 -0.201 0.000 0.899 61 R CB 2.260 32.418 30.300 -0.236 0.000 1.205 61 R HN 0.833 nan 8.270 nan 0.000 0.450 62 T N -0.482 114.002 114.554 -0.116 0.000 2.916 62 T HA 0.452 4.802 4.350 0.001 0.000 0.292 62 T C -0.424 174.250 174.700 -0.044 0.000 1.055 62 T CA -1.119 60.949 62.100 -0.054 0.000 1.009 62 T CB 1.480 70.328 68.868 -0.034 0.000 1.118 62 T HN 0.369 nan 8.240 nan 0.000 0.497 63 N N 2.275 120.963 118.700 -0.020 0.000 2.458 63 N HA 0.341 5.081 4.740 0.001 0.000 0.270 63 N C -0.467 175.040 175.510 -0.006 0.000 1.102 63 N CA -0.451 52.593 53.050 -0.010 0.000 0.967 63 N CB 0.708 39.194 38.487 -0.003 0.000 1.078 63 N HN 0.407 nan 8.380 nan 0.000 0.471 64 R N 1.669 122.169 120.500 0.000 0.000 2.673 64 R HA 0.390 4.730 4.340 0.001 0.000 0.281 64 R C 0.103 176.406 176.300 0.006 0.000 0.991 64 R CA -0.767 55.334 56.100 0.001 0.000 0.896 64 R CB 1.427 31.726 30.300 -0.002 0.000 1.201 64 R HN 0.455 nan 8.270 nan 0.000 0.457 65 M N 3.024 122.625 119.600 0.002 0.000 2.249 65 M HA 0.069 4.550 4.480 0.001 0.000 0.340 65 M C 1.894 178.197 176.300 0.006 0.000 1.166 65 M CA 0.281 55.584 55.300 0.005 0.000 1.115 65 M CB 0.066 32.667 32.600 0.001 0.000 1.606 65 M HN 0.592 nan 8.290 nan 0.000 0.448 66 I N 1.683 122.260 120.570 0.013 0.000 2.185 66 I HA -0.358 3.812 4.170 0.001 0.000 0.246 66 I C 2.360 178.479 176.117 0.004 0.000 1.088 66 I CA 1.381 62.692 61.300 0.018 0.000 1.347 66 I CB -0.420 37.594 38.000 0.025 0.000 1.041 66 I HN 0.650 nan 8.210 nan 0.000 0.415 67 R N 0.896 121.394 120.500 -0.002 0.000 2.127 67 R HA -0.116 4.224 4.340 0.001 0.000 0.238 67 R C 1.038 177.322 176.300 -0.026 0.000 1.134 67 R CA 1.183 57.276 56.100 -0.012 0.000 0.975 67 R CB -0.457 29.838 30.300 -0.008 0.000 0.865 67 R HN 0.545 nan 8.270 nan 0.000 0.447 68 E N -0.812 119.372 120.200 -0.026 0.000 2.585 68 E HA 0.131 4.481 4.350 0.001 0.000 0.206 68 E C 1.002 177.571 176.600 -0.050 0.000 1.007 68 E CA -0.176 56.200 56.400 -0.040 0.000 1.028 68 E CB 0.856 30.539 29.700 -0.028 0.000 1.087 68 E HN 0.284 nan 8.360 nan 0.000 0.455 69 G N 1.733 110.503 108.800 -0.049 0.000 2.650 69 G HA2 -0.215 3.745 3.960 0.001 0.000 0.214 69 G HA3 -0.215 3.745 3.960 0.001 0.000 0.214 69 G C 1.398 176.213 174.900 -0.141 0.000 1.136 69 G CA 0.160 45.239 45.100 -0.035 0.000 0.789 69 G HN 0.252 nan 8.290 nan 0.000 0.536 70 E N 0.619 120.654 120.200 -0.273 0.000 2.347 70 E HA -0.063 4.288 4.350 0.001 0.000 0.196 70 E C 0.817 177.151 176.600 -0.443 0.000 1.008 70 E CA 0.293 56.331 56.400 -0.604 0.000 0.852 70 E CB -0.316 29.125 29.700 -0.431 0.000 0.783 70 E HN 0.406 nan 8.360 nan 0.000 0.505 71 L N 1.612 122.732 121.223 -0.171 0.000 2.589 71 L HA 0.343 4.683 4.340 0.001 0.000 0.244 71 L C 1.280 178.165 176.870 0.025 0.000 1.159 71 L CA -0.192 54.623 54.840 -0.043 0.000 1.074 71 L CB 0.662 42.702 42.059 -0.031 0.000 1.391 71 L HN -0.053 nan 8.230 nan 0.000 0.423 72 E N 0.551 120.823 120.200 0.121 0.000 2.290 72 E HA 0.104 4.454 4.350 0.001 0.000 0.197 72 E C -0.338 176.223 176.600 -0.065 0.000 0.948 72 E CA 0.183 56.604 56.400 0.035 0.000 0.895 72 E CB 0.588 30.337 29.700 0.081 0.000 0.865 72 E HN 0.395 nan 8.360 nan 0.000 0.486 73 Y N 0.552 121.008 120.300 0.259 0.000 2.446 73 Y HA 0.209 4.760 4.550 0.001 0.000 0.338 73 Y C 0.248 176.287 175.900 0.233 0.000 1.055 73 Y CA -1.117 57.153 58.100 0.284 0.000 1.101 73 Y CB 1.697 40.448 38.460 0.485 0.000 1.221 73 Y HN -0.138 nan 8.280 nan 0.000 0.460 74 S N 0.984 116.907 115.700 0.372 0.000 2.528 74 S HA 0.547 5.017 4.470 0.001 0.000 0.277 74 S C 0.399 175.238 174.600 0.399 0.000 1.297 74 S CA -0.383 57.995 58.200 0.297 0.000 1.052 74 S CB 0.741 64.068 63.200 0.212 0.000 0.917 74 S HN 0.912 nan 8.310 nan 0.000 0.492 75 G N 1.395 110.352 108.800 0.262 0.000 2.510 75 G HA2 0.290 4.250 3.960 0.001 0.000 0.280 75 G HA3 0.290 4.250 3.960 0.001 0.000 0.280 75 G C 0.063 175.058 174.900 0.158 0.000 1.386 75 G CA -0.599 44.616 45.100 0.192 0.000 1.047 75 G HN 0.703 nan 8.290 nan 0.000 0.527 76 D N -0.525 119.903 120.400 0.045 0.000 2.312 76 D HA -0.032 4.608 4.640 0.001 0.000 0.211 76 D C 2.319 178.651 176.300 0.054 0.000 0.964 76 D CA 0.644 54.651 54.000 0.011 0.000 0.877 76 D CB 0.300 41.066 40.800 -0.058 0.000 0.924 76 D HN 0.282 nan 8.370 nan 0.000 0.515 77 Q N 0.331 120.168 119.800 0.061 0.000 2.392 77 Q HA 0.060 4.400 4.340 0.001 0.000 0.203 77 Q C -0.105 175.941 176.000 0.077 0.000 0.917 77 Q CA 0.405 56.242 55.803 0.057 0.000 0.939 77 Q CB 0.467 29.229 28.738 0.040 0.000 1.063 77 Q HN 0.282 nan 8.270 nan 0.000 0.516 78 D N 0.320 120.784 120.400 0.108 0.000 2.332 78 D HA 0.326 4.966 4.640 0.001 0.000 0.252 78 D C 0.375 176.753 176.300 0.131 0.000 1.050 78 D CA -0.564 53.503 54.000 0.111 0.000 0.970 78 D CB 1.319 42.192 40.800 0.122 0.000 1.141 78 D HN -0.090 nan 8.370 nan 0.000 0.485 79 L N 0.440 121.718 121.223 0.091 0.000 2.482 79 L HA 0.416 4.756 4.340 0.001 0.000 0.273 79 L C 0.489 177.400 176.870 0.068 0.000 1.228 79 L CA 0.115 55.000 54.840 0.075 0.000 0.827 79 L CB 0.286 42.363 42.059 0.030 0.000 1.099 79 L HN 0.437 nan 8.230 nan 0.000 0.494 80 A N -0.220 122.626 122.820 0.043 0.000 2.609 80 A HA 0.415 4.735 4.320 0.001 0.000 0.291 80 A C 0.228 177.754 177.584 -0.096 0.000 1.096 80 A CA -0.633 51.378 52.037 -0.043 0.000 0.684 80 A CB 0.847 19.902 19.000 0.092 0.000 1.282 80 A HN 0.762 nan 8.150 nan 0.000 0.412 81 H N -0.257 118.777 119.070 -0.060 0.000 2.353 81 H HA 0.061 4.618 4.556 0.001 0.000 0.300 81 H C -0.395 174.746 175.328 -0.312 0.000 1.090 81 H CA 1.865 57.822 56.048 -0.151 0.000 1.327 81 H CB -0.076 29.634 29.762 -0.085 0.000 1.383 81 H HN 0.477 nan 8.280 nan 0.000 0.508 82 F N -0.342 119.667 119.950 0.099 0.000 2.588 82 F HA 0.331 4.858 4.527 0.001 0.000 0.310 82 F C -0.395 175.528 175.800 0.205 0.000 1.082 82 F CA -0.912 57.195 58.000 0.179 0.000 0.929 82 F CB 2.468 41.634 39.000 0.277 0.000 1.254 82 F HN -0.189 nan 8.300 nan 0.000 0.455 83 D N 2.518 123.230 120.400 0.519 0.000 2.362 83 D HA 0.162 4.802 4.640 0.001 0.000 0.232 83 D C -1.231 175.379 176.300 0.517 0.000 1.329 83 D CA -0.140 54.221 54.000 0.602 0.000 0.944 83 D CB 0.911 42.066 40.800 0.592 0.000 1.471 83 D HN 0.431 nan 8.370 nan 0.000 0.533 84 E N 0.649 121.184 120.200 0.557 0.000 2.339 84 E HA 0.628 4.978 4.350 0.001 0.000 0.262 84 E C 0.242 177.092 176.600 0.416 0.000 0.934 84 E CA -0.667 56.003 56.400 0.451 0.000 0.802 84 E CB 1.869 31.832 29.700 0.439 0.000 1.275 84 E HN 0.468 nan 8.360 nan 0.000 0.427 85 T N -3.387 111.350 114.554 0.304 0.000 2.831 85 T HA 0.245 4.595 4.350 0.001 0.000 0.287 85 T C 0.880 175.730 174.700 0.251 0.000 1.070 85 T CA -0.614 61.642 62.100 0.260 0.000 1.010 85 T CB 1.387 70.375 68.868 0.200 0.000 1.264 85 T HN 0.528 nan 8.240 nan 0.000 0.532 86 H N -0.011 119.146 119.070 0.146 0.000 2.387 86 H HA 0.021 4.578 4.556 0.001 0.000 0.299 86 H C 1.553 177.052 175.328 0.285 0.000 1.090 86 H CA 2.125 58.266 56.048 0.154 0.000 1.332 86 H CB 0.311 30.107 29.762 0.057 0.000 1.386 86 H HN 0.815 nan 8.280 nan 0.000 0.516 87 E N -0.388 119.980 120.200 0.281 0.000 2.385 87 E HA -0.053 4.297 4.350 0.001 0.000 0.194 87 E C 1.757 178.477 176.600 0.200 0.000 1.013 87 E CA 0.838 57.362 56.400 0.207 0.000 0.866 87 E CB 0.372 30.144 29.700 0.120 0.000 0.832 87 E HN 0.582 nan 8.360 nan 0.000 0.500 88 T N -1.665 113.010 114.554 0.201 0.000 3.044 88 T HA 0.045 4.396 4.350 0.001 0.000 0.255 88 T C 1.772 176.587 174.700 0.192 0.000 1.073 88 T CA -0.030 62.181 62.100 0.186 0.000 1.125 88 T CB 0.100 69.078 68.868 0.183 0.000 0.908 88 T HN -0.018 nan 8.240 nan 0.000 0.480 89 M N 0.303 120.029 119.600 0.210 0.000 2.394 89 M HA 0.148 4.629 4.480 0.001 0.000 0.264 89 M C 1.919 178.286 176.300 0.111 0.000 1.073 89 M CA 0.866 56.274 55.300 0.180 0.000 1.111 89 M CB -1.002 31.701 32.600 0.171 0.000 1.401 89 M HN 0.383 nan 8.290 nan 0.000 0.448 90 Y N 0.903 121.179 120.300 -0.041 0.000 2.163 90 Y HA -0.081 4.469 4.550 0.001 0.000 0.288 90 Y C 2.325 178.076 175.900 -0.249 0.000 1.136 90 Y CA 1.914 59.792 58.100 -0.369 0.000 1.147 90 Y CB -0.493 37.880 38.460 -0.145 0.000 0.987 90 Y HN 0.225 nan 8.280 nan 0.000 0.509 91 G N -0.073 108.784 108.800 0.095 0.000 2.418 91 G HA2 -0.233 3.727 3.960 0.001 0.000 0.217 91 G HA3 -0.233 3.727 3.960 0.001 0.000 0.217 91 G C 1.695 176.572 174.900 -0.039 0.000 1.158 91 G CA 0.779 45.899 45.100 0.034 0.000 0.771 91 G HN 0.337 nan 8.290 nan 0.000 0.545 92 R N -0.242 120.272 120.500 0.022 0.000 2.081 92 R HA 0.008 4.349 4.340 0.001 0.000 0.235 92 R C 2.459 178.767 176.300 0.013 0.000 1.131 92 R CA 1.020 57.169 56.100 0.082 0.000 0.960 92 R CB -0.278 30.187 30.300 0.274 0.000 0.856 92 R HN 0.282 nan 8.270 nan 0.000 0.436 93 I N 0.350 120.850 120.570 -0.117 0.000 2.315 93 I HA -0.199 3.971 4.170 0.001 0.000 0.248 93 I C 2.333 178.248 176.117 -0.336 0.000 1.117 93 I CA 1.257 62.403 61.300 -0.255 0.000 1.404 93 I CB -0.678 37.040 38.000 -0.470 0.000 1.071 93 I HN 0.141 nan 8.210 nan 0.000 0.419 94 R N 1.188 121.459 120.500 -0.381 0.000 2.115 94 R HA -0.190 4.150 4.340 0.001 0.000 0.230 94 R C 2.297 178.467 176.300 -0.217 0.000 1.111 94 R CA 1.341 57.252 56.100 -0.314 0.000 0.976 94 R CB -0.035 30.088 30.300 -0.296 0.000 0.870 94 R HN 0.281 nan 8.270 nan 0.000 0.445 95 K N -0.358 119.930 120.400 -0.186 0.000 2.007 95 K HA -0.077 4.243 4.320 0.001 0.000 0.206 95 K C 1.831 178.297 176.600 -0.223 0.000 1.047 95 K CA 1.408 57.591 56.287 -0.173 0.000 0.937 95 K CB -0.301 32.126 32.500 -0.121 0.000 0.718 95 K HN 0.081 nan 8.250 nan 0.000 0.438 96 V N 1.791 121.538 119.914 -0.278 0.000 2.407 96 V HA -0.186 3.934 4.120 0.001 0.000 0.248 96 V C 1.992 177.879 176.094 -0.345 0.000 1.055 96 V CA 2.522 64.585 62.300 -0.395 0.000 1.049 96 V CB -0.495 30.916 31.823 -0.687 0.000 0.662 96 V HN 0.791 nan 8.190 nan 0.000 0.455 97 T N -2.632 111.748 114.554 -0.289 0.000 3.148 97 T HA 0.054 4.405 4.350 0.001 0.000 0.253 97 T C 1.047 175.664 174.700 -0.138 0.000 1.134 97 T CA 0.752 62.765 62.100 -0.145 0.000 1.051 97 T CB -0.209 68.604 68.868 -0.093 0.000 0.959 97 T HN 0.359 nan 8.240 nan 0.000 0.525 98 S N 0.985 116.573 115.700 -0.186 0.000 2.523 98 S HA 0.185 4.656 4.470 0.001 0.000 0.275 98 S C 0.632 175.088 174.600 -0.239 0.000 1.281 98 S CA -0.651 57.428 58.200 -0.202 0.000 1.050 98 S CB 0.518 63.579 63.200 -0.232 0.000 0.937 98 S HN 0.224 nan 8.310 nan 0.000 0.492 99 D N 2.388 122.662 120.400 -0.211 0.000 2.263 99 D HA -0.093 4.547 4.640 0.001 0.000 0.208 99 D C 1.448 177.474 176.300 -0.456 0.000 0.971 99 D CA 1.190 55.054 54.000 -0.226 0.000 0.867 99 D CB -0.034 40.687 40.800 -0.132 0.000 0.929 99 D HN 0.459 nan 8.370 nan 0.000 0.492 100 V N -2.420 117.150 119.914 -0.573 0.000 3.249 100 V HA 0.481 4.601 4.120 0.001 0.000 0.338 100 V C 0.950 176.316 176.094 -1.214 0.000 1.363 100 V CA -0.205 61.451 62.300 -1.073 0.000 1.205 100 V CB 0.190 31.679 31.823 -0.557 0.000 1.164 100 V HN -0.003 nan 8.190 nan 0.000 0.458 101 G N -0.225 108.092 108.800 -0.804 0.000 2.922 101 G HA2 0.375 4.335 3.960 0.001 0.000 0.335 101 G HA3 0.375 4.335 3.960 0.001 0.000 0.335 101 G C 0.143 174.813 174.900 -0.384 0.000 1.016 101 G CA -0.541 44.243 45.100 -0.528 0.000 1.306 101 G HN 0.540 nan 8.290 nan 0.000 0.465 102 W N 2.307 123.585 121.300 -0.038 0.000 2.358 102 W HA -0.049 4.611 4.660 0.001 0.000 0.303 102 W C 2.544 179.040 176.519 -0.037 0.000 1.208 102 W CA 0.856 58.181 57.345 -0.032 0.000 1.274 102 W CB -0.047 29.398 29.460 -0.026 0.000 1.138 102 W HN 0.547 nan 8.180 nan 0.000 0.515 103 A N 0.256 123.170 122.820 0.157 0.000 1.997 103 A HA -0.217 4.103 4.320 0.001 0.000 0.221 103 A C 1.539 179.135 177.584 0.020 0.000 1.172 103 A CA 1.903 53.979 52.037 0.065 0.000 0.645 103 A CB -0.381 18.626 19.000 0.012 0.000 0.813 103 A HN 0.272 nan 8.150 nan 0.000 0.454 104 E N -1.142 119.053 120.200 -0.007 0.000 2.968 104 E HA 0.140 4.491 4.350 0.001 0.000 0.202 104 E C -1.038 175.561 176.600 -0.001 0.000 0.979 104 E CA -0.148 56.241 56.400 -0.019 0.000 1.192 104 E CB 0.023 29.681 29.700 -0.070 0.000 1.059 104 E HN 0.467 nan 8.360 nan 0.000 0.470 105 N N 1.708 120.430 118.700 0.037 0.000 2.609 105 N HA 0.253 4.993 4.740 0.001 0.000 0.268 105 N C -2.909 172.690 175.510 0.148 0.000 1.106 105 N CA -1.646 51.441 53.050 0.062 0.000 0.823 105 N CB 1.393 39.878 38.487 -0.003 0.000 1.263 105 N HN -0.215 nan 8.380 nan 0.000 0.533 106 P HA 0.272 nan 4.420 nan 0.000 0.271 106 P C -2.644 174.681 177.300 0.041 0.000 1.216 106 P CA -0.919 62.216 63.100 0.059 0.000 0.776 106 P CB 0.241 31.969 31.700 0.047 0.000 0.881 107 P HA 0.109 nan 4.420 nan 0.000 0.277 107 P C -0.268 177.041 177.300 0.014 0.000 1.240 107 P CA -0.114 63.002 63.100 0.026 0.000 0.798 107 P CB 0.701 32.426 31.700 0.043 0.000 0.979 108 S N 1.159 116.862 115.700 0.006 0.000 2.608 108 S HA 0.237 4.707 4.470 0.001 0.000 0.261 108 S C 0.415 175.011 174.600 -0.007 0.000 1.314 108 S CA -0.394 57.804 58.200 -0.003 0.000 0.992 108 S CB 0.053 63.244 63.200 -0.014 0.000 0.935 108 S HN 0.312 nan 8.310 nan 0.000 0.564 109 R N 1.334 121.833 120.500 -0.001 0.000 2.337 109 R HA 0.399 4.739 4.340 0.001 0.000 0.319 109 R C -0.225 176.091 176.300 0.028 0.000 0.954 109 R CA -0.411 55.687 56.100 -0.003 0.000 0.840 109 R CB 1.391 31.695 30.300 0.006 0.000 1.164 109 R HN 0.727 nan 8.270 nan 0.000 0.472 110 T N -0.463 114.094 114.554 0.005 0.000 2.942 110 T HA 0.668 5.018 4.350 0.001 0.000 0.289 110 T C -0.405 174.316 174.700 0.035 0.000 1.044 110 T CA -1.036 61.077 62.100 0.021 0.000 1.023 110 T CB 2.106 70.948 68.868 -0.043 0.000 1.123 110 T HN 0.336 nan 8.240 nan 0.000 0.512 111 R N 0.333 120.854 120.500 0.034 0.000 2.533 111 R HA 0.456 4.796 4.340 0.001 0.000 0.288 111 R C -1.910 174.389 176.300 -0.001 0.000 1.039 111 R CA -0.596 55.533 56.100 0.049 0.000 0.909 111 R CB 0.652 30.956 30.300 0.007 0.000 1.195 111 R HN 0.893 nan 8.270 nan 0.000 0.438 112 H N 3.788 122.869 119.070 0.019 0.000 2.724 112 H HA 0.330 4.887 4.556 0.001 0.000 0.278 112 H C -0.675 174.694 175.328 0.069 0.000 1.159 112 H CA -0.557 55.514 56.048 0.039 0.000 1.254 112 H CB 0.782 30.526 29.762 -0.031 0.000 1.412 112 H HN 0.243 nan 8.280 nan 0.000 0.488 113 L N 4.640 125.965 121.223 0.170 0.000 2.315 113 L HA 0.259 4.600 4.340 0.001 0.000 0.283 113 L C -0.742 176.231 176.870 0.172 0.000 1.089 113 L CA -0.215 54.702 54.840 0.127 0.000 0.833 113 L CB 0.424 42.529 42.059 0.076 0.000 1.170 113 L HN 0.355 nan 8.230 nan 0.000 0.442 114 V N 5.054 125.071 119.914 0.173 0.000 2.384 114 V HA 0.702 4.822 4.120 0.001 0.000 0.287 114 V C 0.090 176.312 176.094 0.213 0.000 1.020 114 V CA -0.183 62.239 62.300 0.204 0.000 0.850 114 V CB 1.098 33.069 31.823 0.247 0.000 0.987 114 V HN 0.891 nan 8.190 nan 0.000 0.436 115 S N 3.050 118.834 115.700 0.140 0.000 2.973 115 S HA 0.513 4.984 4.470 0.001 0.000 0.317 115 S C -0.171 174.467 174.600 0.064 0.000 1.196 115 S CA -0.449 57.822 58.200 0.119 0.000 0.894 115 S CB 1.107 64.353 63.200 0.077 0.000 1.292 115 S HN 0.873 nan 8.310 nan 0.000 0.614 116 N N -0.073 118.648 118.700 0.035 0.000 2.721 116 N HA -0.130 4.610 4.740 0.001 0.000 0.249 116 N C -0.757 174.741 175.510 -0.019 0.000 1.072 116 N CA 0.809 53.855 53.050 -0.006 0.000 0.710 116 N CB -1.599 36.875 38.487 -0.021 0.000 0.993 116 N HN 0.304 nan 8.380 nan 0.000 0.547 117 V N 1.052 120.973 119.914 0.010 0.000 2.439 117 V HA 0.202 4.322 4.120 0.001 0.000 0.271 117 V C 0.913 176.988 176.094 -0.032 0.000 1.040 117 V CA 0.076 62.383 62.300 0.013 0.000 1.002 117 V CB 0.472 32.337 31.823 0.071 0.000 1.000 117 V HN 0.172 nan 8.190 nan 0.000 0.477 118 I N 5.883 126.404 120.570 -0.082 0.000 2.382 118 I HA 0.358 4.529 4.170 0.001 0.000 0.285 118 I C -0.324 175.784 176.117 -0.014 0.000 1.007 118 I CA -0.601 60.671 61.300 -0.047 0.000 1.142 118 I CB 1.817 39.805 38.000 -0.021 0.000 1.289 118 I HN 0.265 nan 8.210 nan 0.000 0.453 119 V N 6.616 126.560 119.914 0.052 0.000 2.465 119 V HA 0.343 4.463 4.120 0.001 0.000 0.279 119 V C 0.138 176.366 176.094 0.224 0.000 1.045 119 V CA -0.509 61.837 62.300 0.077 0.000 0.938 119 V CB 1.387 33.179 31.823 -0.052 0.000 0.986 119 V HN 0.632 nan 8.190 nan 0.000 0.467 120 K N 3.999 124.592 120.400 0.322 0.000 2.397 120 K HA 0.472 4.793 4.320 0.001 0.000 0.253 120 K C -0.565 176.214 176.600 0.297 0.000 0.932 120 K CA -0.582 55.895 56.287 0.318 0.000 0.795 120 K CB 1.744 34.454 32.500 0.351 0.000 1.159 120 K HN 0.786 nan 8.250 nan 0.000 0.424 121 E N 2.183 122.535 120.200 0.254 0.000 2.301 121 E HA 0.096 4.447 4.350 0.001 0.000 0.275 121 E C 0.213 176.874 176.600 0.102 0.000 1.030 121 E CA -0.526 56.026 56.400 0.254 0.000 0.852 121 E CB 1.415 31.263 29.700 0.247 0.000 1.060 121 E HN 0.705 nan 8.360 nan 0.000 0.401 122 T N -1.271 113.290 114.554 0.011 0.000 2.833 122 T HA 0.379 4.730 4.350 0.001 0.000 0.292 122 T C 1.140 175.816 174.700 -0.041 0.000 1.031 122 T CA -0.142 61.941 62.100 -0.028 0.000 0.937 122 T CB 1.045 69.873 68.868 -0.067 0.000 1.256 122 T HN 0.435 nan 8.240 nan 0.000 0.551 123 A N 0.006 122.800 122.820 -0.044 0.000 2.066 123 A HA 0.220 4.540 4.320 0.001 0.000 0.218 123 A C 1.412 178.960 177.584 -0.061 0.000 1.157 123 A CA 0.499 52.511 52.037 -0.042 0.000 0.670 123 A CB -1.046 17.933 19.000 -0.035 0.000 0.804 123 A HN 0.817 nan 8.150 nan 0.000 0.453 124 T N 2.993 117.493 114.554 -0.090 0.000 2.794 124 T HA 0.415 4.765 4.350 0.001 0.000 0.296 124 T C -2.671 171.924 174.700 -0.175 0.000 0.949 124 T CA -0.837 61.191 62.100 -0.119 0.000 1.101 124 T CB 1.009 69.798 68.868 -0.132 0.000 0.905 124 T HN 0.106 nan 8.240 nan 0.000 0.516 125 P HA 0.308 nan 4.420 nan 0.000 0.271 125 P C 0.093 177.252 177.300 -0.235 0.000 1.216 125 P CA 0.063 63.076 63.100 -0.145 0.000 0.771 125 P CB 0.358 32.019 31.700 -0.064 0.000 0.864 126 D N -1.189 118.992 120.400 -0.365 0.000 2.911 126 D HA -0.116 4.524 4.640 0.001 0.000 0.199 126 D C -0.475 175.401 176.300 -0.708 0.000 1.041 126 D CA 1.595 55.364 54.000 -0.384 0.000 1.013 126 D CB -1.851 38.881 40.800 -0.114 0.000 1.093 126 D HN 0.342 nan 8.370 nan 0.000 0.431 127 T N 0.099 114.110 114.554 -0.905 0.000 2.807 127 T HA 0.686 5.036 4.350 0.001 0.000 0.279 127 T C -0.374 173.796 174.700 -0.885 0.000 0.993 127 T CA -0.391 61.301 62.100 -0.681 0.000 0.970 127 T CB 0.984 69.679 68.868 -0.289 0.000 0.950 127 T HN -0.042 nan 8.240 nan 0.000 0.441 128 F N 0.958 120.916 119.950 0.014 0.000 2.556 128 F HA 0.404 4.932 4.527 0.001 0.000 0.314 128 F C 0.545 176.360 175.800 0.025 0.000 1.106 128 F CA -1.113 56.891 58.000 0.008 0.000 0.911 128 F CB 1.716 40.688 39.000 -0.047 0.000 1.190 128 F HN 0.369 nan 8.300 nan 0.000 0.448 129 E N 2.495 122.854 120.200 0.265 0.000 2.130 129 E HA 0.482 4.832 4.350 0.001 0.000 0.284 129 E C -1.160 175.631 176.600 0.319 0.000 1.018 129 E CA -0.450 56.124 56.400 0.289 0.000 0.817 129 E CB 1.838 31.734 29.700 0.327 0.000 1.078 129 E HN 0.307 nan 8.360 nan 0.000 0.396 130 V N 3.682 123.709 119.914 0.190 0.000 2.487 130 V HA 0.261 4.381 4.120 0.001 0.000 0.298 130 V C -0.290 175.726 176.094 -0.130 0.000 1.028 130 V CA -1.042 61.288 62.300 0.050 0.000 0.860 130 V CB 1.783 33.654 31.823 0.080 0.000 0.991 130 V HN 0.535 nan 8.190 nan 0.000 0.427 131 N N 2.863 121.265 118.700 -0.497 0.000 2.392 131 N HA 0.680 5.421 4.740 0.001 0.000 0.283 131 N C -0.647 174.704 175.510 -0.265 0.000 1.003 131 N CA -0.162 52.531 53.050 -0.595 0.000 0.892 131 N CB 1.853 39.499 38.487 -1.401 0.000 1.193 131 N HN 0.887 nan 8.380 nan 0.000 0.487 132 S N 1.716 117.323 115.700 -0.155 0.000 2.569 132 S HA 0.874 5.345 4.470 0.001 0.000 0.280 132 S C -0.908 173.671 174.600 -0.035 0.000 1.111 132 S CA -1.009 57.135 58.200 -0.094 0.000 0.887 132 S CB 1.367 64.457 63.200 -0.183 0.000 1.095 132 S HN 0.669 nan 8.310 nan 0.000 0.476 133 A N 1.813 124.626 122.820 -0.010 0.000 2.306 133 A HA 0.869 5.189 4.320 0.001 0.000 0.314 133 A C -0.499 177.133 177.584 0.081 0.000 1.164 133 A CA -0.843 51.188 52.037 -0.009 0.000 0.822 133 A CB 0.135 19.105 19.000 -0.051 0.000 1.130 133 A HN 1.457 nan 8.150 nan 0.000 0.496 134 F N -0.173 119.777 119.950 -0.001 0.000 2.620 134 F HA 0.863 5.391 4.527 0.001 0.000 0.320 134 F C -1.088 174.748 175.800 0.059 0.000 1.069 134 F CA -1.497 56.522 58.000 0.030 0.000 0.953 134 F CB 1.352 40.380 39.000 0.047 0.000 1.322 134 F HN 0.346 nan 8.300 nan 0.000 0.479 135 I N 2.988 123.707 120.570 0.249 0.000 2.447 135 I HA 0.362 4.532 4.170 0.001 0.000 0.287 135 I C -1.356 174.965 176.117 0.340 0.000 1.023 135 I CA -0.742 60.681 61.300 0.204 0.000 1.083 135 I CB 2.099 40.153 38.000 0.090 0.000 1.245 135 I HN 0.623 nan 8.210 nan 0.000 0.434 136 L N 7.123 128.602 121.223 0.426 0.000 2.257 136 L HA 0.376 4.717 4.340 0.001 0.000 0.290 136 L C -1.207 175.770 176.870 0.178 0.000 1.044 136 L CA -0.524 54.433 54.840 0.195 0.000 0.810 136 L CB 0.874 43.021 42.059 0.146 0.000 1.193 136 L HN 0.506 nan 8.230 nan 0.000 0.425 137 Y N 5.843 126.117 120.300 -0.043 0.000 2.353 137 Y HA 0.421 4.971 4.550 0.001 0.000 0.340 137 Y C -0.403 175.450 175.900 -0.078 0.000 0.972 137 Y CA -0.535 57.523 58.100 -0.070 0.000 1.157 137 Y CB 0.539 38.960 38.460 -0.064 0.000 1.157 137 Y HN 0.466 nan 8.280 nan 0.000 0.495 138 R N 6.451 126.792 120.500 -0.265 0.000 2.393 138 R HA 0.256 4.597 4.340 0.001 0.000 0.315 138 R C -1.537 174.613 176.300 -0.249 0.000 0.952 138 R CA -0.367 55.651 56.100 -0.137 0.000 0.842 138 R CB 1.053 31.347 30.300 -0.009 0.000 1.163 138 R HN 0.875 nan 8.270 nan 0.000 0.450 139 N N 3.838 122.502 118.700 -0.059 0.000 2.417 139 N HA 0.228 4.968 4.740 0.001 0.000 0.274 139 N C -1.214 174.286 175.510 -0.017 0.000 0.987 139 N CA -0.384 52.649 53.050 -0.028 0.000 0.912 139 N CB 1.539 40.107 38.487 0.135 0.000 1.177 139 N HN 0.493 nan 8.380 nan 0.000 0.490 140 R N 4.630 125.110 120.500 -0.034 0.000 2.534 140 R HA 0.439 4.780 4.340 0.001 0.000 0.301 140 R C 0.710 177.002 176.300 -0.013 0.000 0.961 140 R CA -0.229 55.859 56.100 -0.019 0.000 0.871 140 R CB 0.872 31.158 30.300 -0.023 0.000 1.170 140 R HN 0.709 nan 8.270 nan 0.000 0.446 141 L N 1.177 122.399 121.223 -0.003 0.000 5.712 141 L HA -0.482 3.858 4.340 0.001 0.000 0.053 141 L C 1.217 178.085 176.870 -0.002 0.000 2.787 141 L CA 1.861 56.700 54.840 -0.000 0.000 1.527 141 L CB -1.021 41.036 42.059 -0.003 0.000 2.908 141 L HN 0.779 nan 8.230 nan 0.000 0.994 142 E N -0.639 119.557 120.200 -0.006 0.000 2.099 142 E HA 0.072 4.423 4.350 0.001 0.000 0.191 142 E C 1.362 177.958 176.600 -0.007 0.000 0.962 142 E CA 0.948 57.344 56.400 -0.006 0.000 0.826 142 E CB 0.225 29.920 29.700 -0.008 0.000 0.788 142 E HN 0.356 nan 8.360 nan 0.000 0.461 143 R N 0.117 120.608 120.500 -0.015 0.000 2.519 143 R HA 0.158 4.498 4.340 0.001 0.000 0.375 143 R C -0.148 176.130 176.300 -0.037 0.000 0.926 143 R CA -0.048 56.040 56.100 -0.019 0.000 1.166 143 R CB 0.897 31.186 30.300 -0.019 0.000 1.626 143 R HN 0.081 nan 8.270 nan 0.000 0.529 144 Q N 1.740 121.513 119.800 -0.044 0.000 2.288 144 Q HA 0.294 4.635 4.340 0.001 0.000 0.258 144 Q C -1.122 174.807 176.000 -0.119 0.000 0.957 144 Q CA 0.093 55.853 55.803 -0.072 0.000 0.919 144 Q CB 1.283 29.987 28.738 -0.057 0.000 1.185 144 Q HN -0.127 nan 8.270 nan 0.000 0.408 145 V N 5.083 124.891 119.914 -0.178 0.000 2.443 145 V HA 0.286 4.406 4.120 0.001 0.000 0.293 145 V C -1.049 174.809 176.094 -0.394 0.000 1.021 145 V CA -0.812 61.288 62.300 -0.334 0.000 0.848 145 V CB 1.956 33.568 31.823 -0.352 0.000 0.998 145 V HN 0.794 nan 8.190 nan 0.000 0.424 146 D N 5.609 125.711 120.400 -0.496 0.000 2.381 146 D HA 0.490 5.131 4.640 0.001 0.000 0.235 146 D C -0.437 175.321 176.300 -0.903 0.000 1.068 146 D CA -0.106 53.506 54.000 -0.646 0.000 0.832 146 D CB 2.611 43.078 40.800 -0.555 0.000 1.101 146 D HN 0.335 nan 8.370 nan 0.000 0.515 147 I N 2.942 123.048 120.570 -0.775 0.000 2.328 147 I HA 0.276 4.447 4.170 0.001 0.000 0.287 147 I C -0.469 175.343 176.117 -0.508 0.000 1.012 147 I CA -0.594 60.385 61.300 -0.535 0.000 1.195 147 I CB 0.454 38.292 38.000 -0.269 0.000 1.350 147 I HN 0.077 nan 8.210 nan 0.000 0.464 148 F N 5.041 125.018 119.950 0.044 0.000 2.443 148 F HA 0.740 5.267 4.527 0.001 0.000 0.335 148 F C 0.431 176.267 175.800 0.060 0.000 1.104 148 F CA -0.708 57.375 58.000 0.138 0.000 1.013 148 F CB 1.686 40.924 39.000 0.398 0.000 1.136 148 F HN 0.391 nan 8.300 nan 0.000 0.470 149 A N 1.771 124.644 122.820 0.089 0.000 2.386 149 A HA 0.970 5.290 4.320 0.001 0.000 0.311 149 A C -0.326 176.984 177.584 -0.456 0.000 1.068 149 A CA -0.214 51.670 52.037 -0.255 0.000 0.743 149 A CB 1.542 20.451 19.000 -0.152 0.000 1.258 149 A HN 1.114 nan 8.150 nan 0.000 0.429 150 G N 0.380 108.583 108.800 -0.995 0.000 2.340 150 G HA2 0.554 4.514 3.960 0.001 0.000 0.299 150 G HA3 0.554 4.514 3.960 0.001 0.000 0.299 150 G C -1.367 173.181 174.900 -0.586 0.000 1.291 150 G CA -0.082 44.623 45.100 -0.659 0.000 0.841 150 G HN 1.114 nan 8.290 nan 0.000 0.500 151 E N -0.866 119.262 120.200 -0.120 0.000 2.281 151 E HA 0.794 5.144 4.350 0.001 0.000 0.262 151 E C -0.861 175.832 176.600 0.156 0.000 0.933 151 E CA -1.097 55.322 56.400 0.033 0.000 0.809 151 E CB 2.329 32.011 29.700 -0.031 0.000 1.242 151 E HN 0.469 nan 8.360 nan 0.000 0.418 152 R N 0.974 121.533 120.500 0.097 0.000 2.599 152 R HA 0.474 4.814 4.340 0.001 0.000 0.295 152 R C -0.590 175.686 176.300 -0.040 0.000 0.963 152 R CA -0.934 55.169 56.100 0.005 0.000 0.883 152 R CB 2.117 32.391 30.300 -0.043 0.000 1.171 152 R HN 0.446 nan 8.270 nan 0.000 0.450 153 R N 2.033 122.515 120.500 -0.031 0.000 2.320 153 R HA 0.294 4.634 4.340 0.001 0.000 0.319 153 R C -1.117 175.229 176.300 0.078 0.000 0.969 153 R CA -0.784 55.339 56.100 0.037 0.000 0.857 153 R CB 1.295 31.651 30.300 0.092 0.000 1.160 153 R HN 0.488 nan 8.270 nan 0.000 0.491 154 D N 1.115 121.583 120.400 0.114 0.000 2.299 154 D HA 0.425 5.065 4.640 0.001 0.000 0.243 154 D C -0.738 175.642 176.300 0.135 0.000 0.982 154 D CA -0.566 53.515 54.000 0.135 0.000 0.924 154 D CB 2.421 43.350 40.800 0.216 0.000 1.238 154 D HN 0.021 nan 8.370 nan 0.000 0.484 155 V N 2.189 122.166 119.914 0.105 0.000 2.444 155 V HA 0.460 4.581 4.120 0.001 0.000 0.294 155 V C -0.509 175.610 176.094 0.042 0.000 1.022 155 V CA -0.607 61.742 62.300 0.080 0.000 0.850 155 V CB 1.235 33.100 31.823 0.070 0.000 0.992 155 V HN 0.323 nan 8.190 nan 0.000 0.426 156 L N 5.690 126.928 121.223 0.024 0.000 2.381 156 L HA 0.720 5.060 4.340 0.001 0.000 0.268 156 L C -0.211 176.721 176.870 0.103 0.000 0.997 156 L CA -0.761 54.065 54.840 -0.023 0.000 0.818 156 L CB 2.347 44.224 42.059 -0.305 0.000 1.310 156 L HN 0.513 nan 8.230 nan 0.000 0.416 157 R N 1.757 122.329 120.500 0.121 0.000 2.740 157 R HA 0.525 4.865 4.340 0.001 0.000 0.282 157 R C -0.820 175.565 176.300 0.141 0.000 0.969 157 R CA -1.087 55.074 56.100 0.102 0.000 0.918 157 R CB 2.036 32.328 30.300 -0.014 0.000 1.175 157 R HN 0.503 nan 8.270 nan 0.000 0.464 158 R N 1.179 121.686 120.500 0.012 0.000 2.446 158 R HA 0.137 4.477 4.340 0.001 0.000 0.314 158 R C -0.138 176.033 176.300 -0.215 0.000 1.003 158 R CA 0.198 56.119 56.100 -0.298 0.000 1.018 158 R CB 0.566 30.722 30.300 -0.240 0.000 0.945 158 R HN 0.585 nan 8.270 nan 0.000 0.419 159 A N 1.667 124.334 122.820 -0.255 0.000 2.282 159 A HA 0.190 4.510 4.320 0.001 0.000 0.324 159 A C 0.196 177.695 177.584 -0.142 0.000 1.119 159 A CA -0.587 51.364 52.037 -0.144 0.000 0.880 159 A CB 1.036 19.985 19.000 -0.086 0.000 1.294 159 A HN 0.624 nan 8.150 nan 0.000 0.493 160 D N -0.536 119.811 120.400 -0.088 0.000 2.368 160 D HA 0.068 4.708 4.640 0.001 0.000 0.218 160 D C 0.171 176.443 176.300 -0.046 0.000 1.112 160 D CA -0.031 53.928 54.000 -0.070 0.000 0.834 160 D CB -0.304 40.464 40.800 -0.053 0.000 0.953 160 D HN 0.601 nan 8.370 nan 0.000 0.505 161 N N -0.797 117.881 118.700 -0.037 0.000 2.431 161 N HA 0.039 4.779 4.740 0.001 0.000 0.289 161 N C 0.848 176.362 175.510 0.008 0.000 1.277 161 N CA -0.409 52.639 53.050 -0.004 0.000 0.972 161 N CB -0.069 38.428 38.487 0.015 0.000 1.143 161 N HN -0.337 nan 8.380 nan 0.000 0.578 162 N N -1.427 117.292 118.700 0.031 0.000 2.453 162 N HA 0.033 4.774 4.740 0.001 0.000 0.183 162 N C 0.675 176.227 175.510 0.070 0.000 1.041 162 N CA 0.494 53.567 53.050 0.039 0.000 0.900 162 N CB -0.282 38.228 38.487 0.039 0.000 0.961 162 N HN 0.473 nan 8.380 nan 0.000 0.443 163 L N -1.577 119.717 121.223 0.118 0.000 2.616 163 L HA 0.315 4.656 4.340 0.001 0.000 0.229 163 L C 1.561 178.594 176.870 0.271 0.000 1.110 163 L CA 0.451 55.435 54.840 0.241 0.000 0.884 163 L CB 0.132 42.410 42.059 0.365 0.000 1.115 163 L HN 0.172 nan 8.230 nan 0.000 0.481 164 G N -0.853 107.978 108.800 0.051 0.000 2.234 164 G HA2 -0.319 3.641 3.960 0.001 0.000 0.260 164 G HA3 -0.319 3.641 3.960 0.001 0.000 0.260 164 G C 0.296 174.850 174.900 -0.576 0.000 0.987 164 G CA 0.300 45.267 45.100 -0.221 0.000 0.625 164 G HN 0.212 nan 8.290 nan 0.000 0.532 165 F N 0.513 120.385 119.950 -0.130 0.000 2.643 165 F HA 0.685 5.212 4.527 0.001 0.000 0.314 165 F C 0.385 176.054 175.800 -0.220 0.000 1.096 165 F CA -0.211 57.581 58.000 -0.345 0.000 0.953 165 F CB 2.259 40.672 39.000 -0.978 0.000 1.345 165 F HN 0.341 nan 8.300 nan 0.000 0.468 166 S N 0.711 116.412 115.700 0.001 0.000 2.599 166 S HA 0.815 5.285 4.470 0.001 0.000 0.294 166 S C -1.077 173.508 174.600 -0.025 0.000 1.094 166 S CA -0.820 57.376 58.200 -0.006 0.000 0.931 166 S CB 1.753 64.934 63.200 -0.031 0.000 1.093 166 S HN 0.478 nan 8.310 nan 0.000 0.488 167 I N 1.940 122.506 120.570 -0.007 0.000 2.315 167 I HA 0.495 4.665 4.170 0.001 0.000 0.291 167 I C 0.963 177.085 176.117 0.009 0.000 1.006 167 I CA -0.699 60.613 61.300 0.019 0.000 1.265 167 I CB 1.463 39.495 38.000 0.054 0.000 1.387 167 I HN 0.934 nan 8.210 nan 0.000 0.475 168 A N 6.366 129.202 122.820 0.028 0.000 1.993 168 A HA 0.306 4.627 4.320 0.001 0.000 0.207 168 A C 0.786 178.416 177.584 0.076 0.000 1.224 168 A CA 0.635 52.694 52.037 0.035 0.000 0.749 168 A CB 0.406 19.417 19.000 0.019 0.000 0.884 168 A HN 0.649 nan 8.150 nan 0.000 0.467 169 K N -1.014 119.438 120.400 0.086 0.000 2.532 169 K HA 0.578 4.899 4.320 0.001 0.000 0.265 169 K C -1.290 175.358 176.600 0.080 0.000 0.948 169 K CA -0.692 55.660 56.287 0.108 0.000 0.842 169 K CB 2.654 35.225 32.500 0.118 0.000 1.392 169 K HN 0.261 nan 8.250 nan 0.000 0.436 170 R N 1.126 121.643 120.500 0.029 0.000 2.508 170 R HA 0.287 4.627 4.340 0.001 0.000 0.283 170 R C -1.683 174.536 176.300 -0.135 0.000 1.120 170 R CA -0.237 55.826 56.100 -0.063 0.000 0.958 170 R CB 1.901 32.112 30.300 -0.149 0.000 1.215 170 R HN 0.581 nan 8.270 nan 0.000 0.427 171 T N 5.764 120.267 114.554 -0.085 0.000 2.792 171 T HA 0.494 4.844 4.350 0.001 0.000 0.280 171 T C -0.464 174.103 174.700 -0.221 0.000 0.990 171 T CA -0.442 61.592 62.100 -0.111 0.000 0.960 171 T CB 0.884 69.764 68.868 0.021 0.000 0.939 171 T HN 0.400 nan 8.240 nan 0.000 0.439 172 I N 3.564 123.955 120.570 -0.300 0.000 2.339 172 I HA 0.344 4.514 4.170 0.001 0.000 0.290 172 I C -0.075 175.912 176.117 -0.216 0.000 0.994 172 I CA -0.378 60.781 61.300 -0.235 0.000 1.191 172 I CB 1.224 39.024 38.000 -0.332 0.000 1.343 172 I HN 0.430 nan 8.210 nan 0.000 0.458 173 L N 7.056 128.203 121.223 -0.127 0.000 2.556 173 L HA 0.346 4.686 4.340 0.001 0.000 0.245 173 L C -0.286 176.591 176.870 0.013 0.000 1.174 173 L CA -0.683 54.119 54.840 -0.063 0.000 1.117 173 L CB 0.238 42.219 42.059 -0.130 0.000 1.409 173 L HN 0.470 nan 8.230 nan 0.000 0.411 174 L N 2.023 123.245 121.223 -0.003 0.000 2.513 174 L HA 0.038 4.378 4.340 0.001 0.000 0.272 174 L C 0.628 177.510 176.870 0.020 0.000 1.187 174 L CA 0.520 55.361 54.840 0.001 0.000 0.895 174 L CB 0.296 42.314 42.059 -0.069 0.000 1.147 174 L HN 0.316 nan 8.230 nan 0.000 0.483 175 D N 6.439 126.839 120.400 0.000 0.000 2.767 175 D HA 0.296 4.937 4.640 0.001 0.000 0.231 175 D C -0.115 176.201 176.300 0.027 0.000 1.105 175 D CA 0.381 54.385 54.000 0.006 0.000 1.024 175 D CB -0.055 40.731 40.800 -0.022 0.000 1.123 175 D HN 0.599 nan 8.370 nan 0.000 0.470 176 A N 0.012 122.854 122.820 0.038 0.000 2.498 176 A HA 0.566 4.886 4.320 0.001 0.000 0.298 176 A C 0.809 178.419 177.584 0.045 0.000 1.075 176 A CA -0.519 51.547 52.037 0.049 0.000 0.714 176 A CB 1.655 20.701 19.000 0.078 0.000 1.299 176 A HN 0.160 nan 8.150 nan 0.000 0.407 177 S N -0.020 115.705 115.700 0.042 0.000 2.783 177 S HA 0.175 4.645 4.470 0.001 0.000 0.205 177 S C 0.569 175.217 174.600 0.081 0.000 0.910 177 S CA 0.923 59.150 58.200 0.045 0.000 0.861 177 S CB -0.428 62.781 63.200 0.016 0.000 0.830 177 S HN 0.704 nan 8.310 nan 0.000 0.630 178 T N 4.503 119.091 114.554 0.057 0.000 2.723 178 T HA 0.491 4.841 4.350 0.001 0.000 0.297 178 T C -0.586 174.147 174.700 0.055 0.000 0.925 178 T CA -0.478 61.659 62.100 0.060 0.000 1.030 178 T CB 0.427 69.318 68.868 0.037 0.000 0.905 178 T HN 0.122 nan 8.240 nan 0.000 0.502 179 L N 4.566 125.823 121.223 0.056 0.000 2.628 179 L HA 0.039 4.380 4.340 0.001 0.000 0.274 179 L C 1.418 178.320 176.870 0.053 0.000 1.209 179 L CA 0.216 55.084 54.840 0.047 0.000 0.930 179 L CB -0.348 41.703 42.059 -0.014 0.000 1.183 179 L HN 0.709 nan 8.230 nan 0.000 0.492 180 L N 1.172 122.427 121.223 0.053 0.000 2.418 180 L HA 0.032 4.372 4.340 0.001 0.000 0.218 180 L C 1.382 178.255 176.870 0.005 0.000 1.125 180 L CA 0.199 55.043 54.840 0.006 0.000 0.835 180 L CB -0.242 41.794 42.059 -0.039 0.000 0.953 180 L HN 0.692 nan 8.230 nan 0.000 0.454 181 S N 0.930 116.673 115.700 0.072 0.000 2.603 181 S HA 0.038 4.508 4.470 0.001 0.000 0.268 181 S C 1.368 176.009 174.600 0.069 0.000 1.317 181 S CA -0.565 57.691 58.200 0.095 0.000 1.012 181 S CB 0.748 64.136 63.200 0.313 0.000 0.926 181 S HN 0.394 nan 8.310 nan 0.000 0.539 182 N N 2.438 121.164 118.700 0.045 0.000 2.354 182 N HA -0.041 4.699 4.740 0.001 0.000 0.179 182 N C 0.167 175.695 175.510 0.031 0.000 1.021 182 N CA 0.665 53.732 53.050 0.029 0.000 0.887 182 N CB -0.796 37.699 38.487 0.013 0.000 0.974 182 N HN 0.745 nan 8.380 nan 0.000 0.437 183 N N -0.656 118.072 118.700 0.047 0.000 3.102 183 N HA 0.445 5.185 4.740 0.001 0.000 0.299 183 N C -1.227 174.310 175.510 0.045 0.000 1.482 183 N CA -0.921 52.144 53.050 0.026 0.000 0.785 183 N CB 1.009 39.498 38.487 0.003 0.000 1.680 183 N HN -0.031 nan 8.380 nan 0.000 0.594 184 L N 0.821 122.050 121.223 0.010 0.000 2.783 184 L HA 0.350 4.690 4.340 0.001 0.000 0.265 184 L C 0.916 177.795 176.870 0.014 0.000 1.398 184 L CA -0.367 54.513 54.840 0.066 0.000 0.802 184 L CB 0.580 42.743 42.059 0.173 0.000 1.126 184 L HN 0.805 nan 8.230 nan 0.000 0.529 185 S N -0.139 115.509 115.700 -0.087 0.000 2.382 185 S HA -0.080 4.391 4.470 0.001 0.000 0.228 185 S C 1.217 175.564 174.600 -0.422 0.000 1.027 185 S CA 0.415 58.488 58.200 -0.210 0.000 0.991 185 S CB -0.151 62.958 63.200 -0.151 0.000 0.823 185 S HN 0.514 nan 8.310 nan 0.000 0.469 186 M N 1.005 120.396 119.600 -0.348 0.000 2.243 186 M HA 0.432 4.913 4.480 0.001 0.000 0.341 186 M C -1.089 174.878 176.300 -0.555 0.000 1.130 186 M CA -0.546 54.480 55.300 -0.457 0.000 1.162 186 M CB -0.961 31.406 32.600 -0.388 0.000 1.497 186 M HN 0.121 nan 8.290 nan 0.000 0.456 187 F N 2.661 122.440 119.950 -0.285 0.000 2.408 187 F HA 0.523 5.051 4.527 0.001 0.000 0.344 187 F C -0.231 175.404 175.800 -0.275 0.000 1.112 187 F CA -0.594 57.226 58.000 -0.299 0.000 1.096 187 F CB 0.826 39.435 39.000 -0.651 0.000 1.129 187 F HN 0.464 nan 8.300 nan 0.000 0.486 188 F N 0.000 119.980 119.950 0.050 0.000 2.286 188 F HA 0.000 4.527 4.527 0.001 0.000 0.279 188 F CA 0.000 57.903 58.000 -0.161 0.000 1.383 188 F CB 0.000 38.762 39.000 -0.397 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574