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 1qdo_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.595 177.584 0.018 0.000 1.274 1 A CA 0.000 52.045 52.037 0.014 0.000 0.836 1 A CB 0.000 19.013 19.000 0.021 0.000 0.831 2 D N 1.860 122.264 120.400 0.008 0.000 2.341 2 D HA 0.401 5.037 4.640 -0.007 0.000 0.245 2 D C 0.239 176.562 176.300 0.038 0.000 1.106 2 D CA 0.685 54.689 54.000 0.007 0.000 0.905 2 D CB 1.241 42.017 40.800 -0.039 0.000 1.202 2 D HN 0.374 nan 8.370 nan 0.000 0.426 3 T N 2.142 116.729 114.554 0.055 0.000 2.743 3 T HA 0.482 4.828 4.350 -0.007 0.000 0.293 3 T C 0.471 175.223 174.700 0.087 0.000 0.945 3 T CA -0.346 61.804 62.100 0.084 0.000 1.030 3 T CB 0.474 69.400 68.868 0.096 0.000 0.912 3 T HN 0.166 nan 8.240 nan 0.000 0.483 4 I N 2.964 123.605 120.570 0.118 0.000 2.545 4 I HA 0.523 4.689 4.170 -0.007 0.000 0.292 4 I C -0.864 175.355 176.117 0.169 0.000 1.040 4 I CA -1.125 60.241 61.300 0.110 0.000 1.068 4 I CB 2.325 40.312 38.000 -0.022 0.000 1.251 4 I HN 0.278 nan 8.210 nan 0.000 0.424 5 V N 4.906 124.905 119.914 0.143 0.000 2.531 5 V HA 0.866 4.982 4.120 -0.007 0.000 0.301 5 V C -0.277 175.911 176.094 0.157 0.000 1.034 5 V CA -0.351 62.043 62.300 0.157 0.000 0.865 5 V CB 1.534 33.437 31.823 0.133 0.000 0.995 5 V HN 0.863 nan 8.190 nan 0.000 0.424 6 A N 3.956 126.893 122.820 0.195 0.000 2.594 6 A HA 0.937 5.253 4.320 -0.007 0.000 0.291 6 A C -1.589 176.137 177.584 0.236 0.000 1.105 6 A CA -0.629 51.526 52.037 0.195 0.000 0.694 6 A CB 2.270 21.355 19.000 0.142 0.000 1.291 6 A HN 0.640 nan 8.150 nan 0.000 0.410 7 V N 2.127 122.204 119.914 0.271 0.000 2.376 7 V HA 0.402 4.518 4.120 -0.007 0.000 0.287 7 V C -0.216 175.991 176.094 0.189 0.000 1.015 7 V CA -0.351 62.100 62.300 0.251 0.000 0.834 7 V CB 1.233 33.251 31.823 0.326 0.000 1.001 7 V HN 1.001 nan 8.190 nan 0.000 0.428 8 E N 5.385 125.662 120.200 0.128 0.000 2.227 8 E HA 0.705 5.051 4.350 -0.007 0.000 0.268 8 E C -1.457 175.136 176.600 -0.012 0.000 0.990 8 E CA -0.994 55.450 56.400 0.073 0.000 0.856 8 E CB 2.063 31.820 29.700 0.095 0.000 1.159 8 E HN 0.348 nan 8.360 nan 0.000 0.401 9 L N 2.391 123.577 121.223 -0.062 0.000 2.495 9 L HA 0.222 4.557 4.340 -0.007 0.000 0.248 9 L C -0.661 176.259 176.870 0.083 0.000 1.229 9 L CA -0.375 54.365 54.840 -0.166 0.000 0.942 9 L CB 0.813 42.599 42.059 -0.455 0.000 1.242 9 L HN 0.595 nan 8.230 nan 0.000 0.484 10 D N 0.902 121.293 120.400 -0.015 0.000 2.349 10 D HA 0.035 4.671 4.640 -0.007 0.000 0.266 10 D C 1.269 177.621 176.300 0.086 0.000 1.293 10 D CA 0.317 54.275 54.000 -0.070 0.000 0.926 10 D CB 1.248 41.736 40.800 -0.519 0.000 1.090 10 D HN 0.561 nan 8.370 nan 0.000 0.502 11 T N 1.087 115.752 114.554 0.184 0.000 3.081 11 T HA -0.009 4.337 4.350 -0.007 0.000 0.250 11 T C 0.466 175.266 174.700 0.166 0.000 1.100 11 T CA 0.044 62.230 62.100 0.144 0.000 1.038 11 T CB -0.002 68.952 68.868 0.143 0.000 0.962 11 T HN 0.338 nan 8.240 nan 0.000 0.516 12 Y N 2.971 123.325 120.300 0.090 0.000 2.327 12 Y HA 0.442 4.987 4.550 -0.007 0.000 0.325 12 Y C -2.853 173.135 175.900 0.146 0.000 0.999 12 Y CA -2.885 55.279 58.100 0.106 0.000 1.195 12 Y CB 2.079 40.606 38.460 0.112 0.000 1.132 12 Y HN -0.061 nan 8.280 nan 0.000 0.455 13 P HA 0.088 nan 4.420 nan 0.000 0.269 13 P C -1.113 176.020 177.300 -0.278 0.000 1.263 13 P CA 0.175 63.127 63.100 -0.245 0.000 0.813 13 P CB 0.391 31.929 31.700 -0.269 0.000 0.868 14 N N 1.981 120.683 118.700 0.003 0.000 3.083 14 N HA 0.062 4.798 4.740 -0.007 0.000 0.260 14 N C 1.369 176.882 175.510 0.006 0.000 1.163 14 N CA -0.141 52.964 53.050 0.092 0.000 1.060 14 N CB 0.158 38.753 38.487 0.180 0.000 1.345 14 N HN 0.307 nan 8.380 nan 0.000 0.515 15 T N -2.264 112.261 114.554 -0.047 0.000 2.946 15 T HA -0.202 4.144 4.350 -0.007 0.000 0.271 15 T C 0.850 175.527 174.700 -0.039 0.000 1.104 15 T CA 1.311 63.369 62.100 -0.071 0.000 1.114 15 T CB -0.228 68.587 68.868 -0.088 0.000 0.867 15 T HN 0.397 nan 8.240 nan 0.000 0.513 16 D N 2.928 123.324 120.400 -0.008 0.000 2.084 16 D HA -0.061 4.575 4.640 -0.007 0.000 0.196 16 D C 1.836 178.128 176.300 -0.014 0.000 0.985 16 D CA 1.071 55.069 54.000 -0.004 0.000 0.826 16 D CB -0.600 40.208 40.800 0.014 0.000 0.978 16 D HN 0.700 nan 8.370 nan 0.000 0.456 17 I N -3.000 117.565 120.570 -0.008 0.000 3.752 17 I HA 0.443 4.609 4.170 -0.007 0.000 0.313 17 I C 1.211 177.307 176.117 -0.035 0.000 1.304 17 I CA 0.132 61.421 61.300 -0.017 0.000 1.171 17 I CB -0.296 37.702 38.000 -0.003 0.000 1.038 17 I HN 0.186 nan 8.210 nan 0.000 0.427 18 G N 0.646 109.415 108.800 -0.051 0.000 2.195 18 G HA2 -0.254 3.702 3.960 -0.007 0.000 0.246 18 G HA3 -0.254 3.702 3.960 -0.007 0.000 0.246 18 G C -0.130 174.702 174.900 -0.113 0.000 0.984 18 G CA 0.088 45.144 45.100 -0.073 0.000 0.633 18 G HN 0.500 nan 8.290 nan 0.000 0.525 19 D N 2.491 122.827 120.400 -0.107 0.000 2.425 19 D HA 0.382 5.018 4.640 -0.007 0.000 0.247 19 D C -1.175 174.907 176.300 -0.363 0.000 1.147 19 D CA -0.782 53.100 54.000 -0.197 0.000 0.879 19 D CB 1.303 42.079 40.800 -0.040 0.000 1.179 19 D HN 0.233 nan 8.370 nan 0.000 0.456 20 P HA 0.021 nan 4.420 nan 0.000 0.274 20 P C 0.018 176.883 177.300 -0.725 0.000 1.260 20 P CA -0.307 62.373 63.100 -0.700 0.000 0.793 20 P CB 0.364 31.520 31.700 -0.905 0.000 1.048 21 S N -1.210 114.038 115.700 -0.753 0.000 2.859 21 S HA 0.191 4.657 4.470 -0.007 0.000 0.245 21 S C -0.083 174.347 174.600 -0.283 0.000 1.008 21 S CA -0.190 57.750 58.200 -0.433 0.000 1.089 21 S CB -1.577 61.497 63.200 -0.210 0.000 0.798 21 S HN 0.485 nan 8.310 nan 0.000 0.477 22 Y N -4.654 115.642 120.300 -0.007 0.000 2.702 22 Y HA 0.688 5.234 4.550 -0.007 0.000 0.336 22 Y C -3.607 172.416 175.900 0.205 0.000 1.203 22 Y CA -3.413 54.712 58.100 0.041 0.000 1.072 22 Y CB -0.329 38.149 38.460 0.031 0.000 1.327 22 Y HN -0.175 nan 8.280 nan 0.000 0.456 23 P HA 0.194 nan 4.420 nan 0.000 0.268 23 P C -0.726 176.912 177.300 0.564 0.000 1.208 23 P CA 0.898 64.162 63.100 0.274 0.000 0.777 23 P CB 0.279 31.924 31.700 -0.091 0.000 0.875 24 H N 0.084 119.461 119.070 0.511 0.000 2.917 24 H HA 0.518 5.070 4.556 -0.007 0.000 0.299 24 H C -1.161 174.437 175.328 0.450 0.000 1.418 24 H CA -0.979 55.381 56.048 0.521 0.000 1.138 24 H CB 0.455 30.466 29.762 0.416 0.000 1.830 24 H HN 0.374 nan 8.280 nan 0.000 0.514 25 I N -0.674 120.083 120.570 0.310 0.000 2.569 25 I HA 0.885 5.051 4.170 -0.007 0.000 0.296 25 I C -0.539 175.696 176.117 0.196 0.000 1.028 25 I CA -0.708 60.654 61.300 0.104 0.000 1.082 25 I CB 2.226 40.186 38.000 -0.067 0.000 1.264 25 I HN 0.821 nan 8.210 nan 0.000 0.429 26 G N 5.576 114.471 108.800 0.160 0.000 2.766 26 G HA2 0.722 4.678 3.960 -0.007 0.000 0.288 26 G HA3 0.722 4.678 3.960 -0.007 0.000 0.288 26 G C -1.458 173.522 174.900 0.133 0.000 1.408 26 G CA -0.906 44.297 45.100 0.171 0.000 0.852 26 G HN 0.645 nan 8.290 nan 0.000 0.487 27 I N 0.635 121.263 120.570 0.096 0.000 2.474 27 I HA 0.344 4.510 4.170 -0.007 0.000 0.294 27 I C -1.301 174.833 176.117 0.028 0.000 1.005 27 I CA -0.823 60.529 61.300 0.087 0.000 1.113 27 I CB 2.366 40.419 38.000 0.089 0.000 1.289 27 I HN 0.219 nan 8.210 nan 0.000 0.436 28 D N 7.090 127.545 120.400 0.092 0.000 2.492 28 D HA 0.441 5.077 4.640 -0.007 0.000 0.248 28 D C -0.623 175.740 176.300 0.106 0.000 1.101 28 D CA -0.190 53.865 54.000 0.092 0.000 0.840 28 D CB 2.433 43.397 40.800 0.273 0.000 1.209 28 D HN 0.120 nan 8.370 nan 0.000 0.524 29 I N 2.183 122.764 120.570 0.018 0.000 2.390 29 I HA 0.161 4.327 4.170 -0.007 0.000 0.283 29 I C 0.901 177.040 176.117 0.038 0.000 1.016 29 I CA -0.616 60.719 61.300 0.057 0.000 1.151 29 I CB 1.043 39.068 38.000 0.041 0.000 1.293 29 I HN 0.449 nan 8.210 nan 0.000 0.458 30 K N 1.611 122.087 120.400 0.126 0.000 3.363 30 K HA -0.222 4.094 4.320 -0.007 0.000 0.313 30 K C 0.269 176.828 176.600 -0.068 0.000 1.259 30 K CA 1.441 57.800 56.287 0.120 0.000 0.942 30 K CB -0.654 31.888 32.500 0.069 0.000 1.229 30 K HN 0.707 nan 8.250 nan 0.000 0.440 31 S N -1.309 114.166 115.700 -0.376 0.000 2.550 31 S HA 0.393 4.858 4.470 -0.007 0.000 0.270 31 S C 0.104 173.932 174.600 -1.286 0.000 1.145 31 S CA -0.412 57.311 58.200 -0.794 0.000 0.852 31 S CB 2.186 65.170 63.200 -0.360 0.000 1.119 31 S HN 0.091 nan 8.310 nan 0.000 0.465 32 V N 3.032 122.167 119.914 -1.298 0.000 3.217 32 V HA 0.305 4.421 4.120 -0.007 0.000 0.264 32 V C 0.726 176.679 176.094 -0.236 0.000 1.135 32 V CA 0.926 62.817 62.300 -0.683 0.000 1.142 32 V CB -0.603 31.069 31.823 -0.251 0.000 0.754 32 V HN 0.703 nan 8.190 nan 0.000 0.484 33 R N 1.486 121.838 120.500 -0.246 0.000 2.308 33 R HA 0.299 4.634 4.340 -0.007 0.000 0.325 33 R C 0.333 176.561 176.300 -0.120 0.000 1.161 33 R CA -0.050 55.972 56.100 -0.131 0.000 1.022 33 R CB 0.603 30.831 30.300 -0.121 0.000 1.091 33 R HN 0.322 nan 8.270 nan 0.000 0.497 34 S N 3.387 119.053 115.700 -0.058 0.000 2.575 34 S HA -0.025 4.440 4.470 -0.007 0.000 0.295 34 S C 1.186 175.727 174.600 -0.100 0.000 1.267 34 S CA -0.160 58.014 58.200 -0.043 0.000 1.074 34 S CB 0.593 63.822 63.200 0.049 0.000 0.829 34 S HN 0.431 nan 8.310 nan 0.000 0.497 35 K N 1.846 122.124 120.400 -0.204 0.000 2.209 35 K HA -0.001 4.315 4.320 -0.007 0.000 0.204 35 K C 0.589 177.062 176.600 -0.211 0.000 1.048 35 K CA 1.124 57.220 56.287 -0.318 0.000 0.940 35 K CB -0.109 31.929 32.500 -0.770 0.000 0.729 35 K HN 0.526 nan 8.250 nan 0.000 0.451 36 K N 0.078 120.403 120.400 -0.124 0.000 2.542 36 K HA 0.178 4.494 4.320 -0.007 0.000 0.259 36 K C -1.197 175.453 176.600 0.083 0.000 0.932 36 K CA -0.338 55.969 56.287 0.033 0.000 0.820 36 K CB 1.718 34.306 32.500 0.146 0.000 1.345 36 K HN 0.027 nan 8.250 nan 0.000 0.432 37 T N -0.384 114.240 114.554 0.117 0.000 2.838 37 T HA 0.933 5.278 4.350 -0.007 0.000 0.292 37 T C -1.216 173.603 174.700 0.200 0.000 1.113 37 T CA -0.738 61.469 62.100 0.180 0.000 1.008 37 T CB 1.741 70.724 68.868 0.192 0.000 1.259 37 T HN 0.790 nan 8.240 nan 0.000 0.520 38 A N 0.943 123.926 122.820 0.272 0.000 2.491 38 A HA 0.654 4.970 4.320 -0.007 0.000 0.293 38 A C -0.526 177.259 177.584 0.334 0.000 1.047 38 A CA -0.931 51.257 52.037 0.252 0.000 0.735 38 A CB 1.218 20.327 19.000 0.181 0.000 1.281 38 A HN 1.051 nan 8.150 nan 0.000 0.398 39 K N 1.366 121.907 120.400 0.235 0.000 2.504 39 K HA 0.075 4.391 4.320 -0.007 0.000 0.278 39 K C -0.730 176.010 176.600 0.234 0.000 1.025 39 K CA 0.583 56.906 56.287 0.061 0.000 1.093 39 K CB 0.270 32.535 32.500 -0.392 0.000 0.873 39 K HN 0.664 nan 8.250 nan 0.000 0.483 40 W N 5.843 127.212 121.300 0.116 0.000 2.532 40 W HA 0.282 4.937 4.660 -0.007 0.000 0.321 40 W C -0.814 175.776 176.519 0.118 0.000 1.037 40 W CA -1.256 56.163 57.345 0.125 0.000 1.220 40 W CB 0.753 30.302 29.460 0.149 0.000 1.361 40 W HN 0.479 nan 8.180 nan 0.000 0.468 41 N N 7.235 125.989 118.700 0.090 0.000 3.245 41 N HA 0.002 4.738 4.740 -0.007 0.000 0.296 41 N C 0.439 175.749 175.510 -0.334 0.000 1.254 41 N CA 0.009 52.990 53.050 -0.115 0.000 1.190 41 N CB 0.014 38.512 38.487 0.018 0.000 1.460 41 N HN 0.479 nan 8.380 nan 0.000 0.538 42 M N 1.288 120.337 119.600 -0.919 0.000 2.235 42 M HA -0.093 4.383 4.480 -0.007 0.000 0.336 42 M C -0.421 175.612 176.300 -0.444 0.000 1.146 42 M CA 1.092 55.785 55.300 -1.012 0.000 1.018 42 M CB 0.239 32.114 32.600 -1.209 0.000 1.694 42 M HN 0.309 nan 8.290 nan 0.000 0.451 43 Q N 3.607 123.179 119.800 -0.381 0.000 2.309 43 Q HA 0.269 4.604 4.340 -0.007 0.000 0.270 43 Q C -0.989 174.894 176.000 -0.195 0.000 1.023 43 Q CA -0.647 54.881 55.803 -0.458 0.000 0.758 43 Q CB 1.608 29.780 28.738 -0.944 0.000 1.247 43 Q HN 0.696 nan 8.270 nan 0.000 0.455 44 N N 0.388 119.013 118.700 -0.124 0.000 2.529 44 N HA 0.312 5.048 4.740 -0.007 0.000 0.278 44 N C 0.914 176.419 175.510 -0.010 0.000 1.146 44 N CA 1.410 54.446 53.050 -0.024 0.000 0.980 44 N CB 0.847 39.311 38.487 -0.038 0.000 1.124 44 N HN 0.740 nan 8.380 nan 0.000 0.458 45 G N 1.514 110.346 108.800 0.053 0.000 2.205 45 G HA2 -0.270 3.686 3.960 -0.007 0.000 0.261 45 G HA3 -0.270 3.686 3.960 -0.007 0.000 0.261 45 G C -0.197 174.745 174.900 0.069 0.000 0.980 45 G CA 0.353 45.486 45.100 0.055 0.000 0.632 45 G HN 0.623 nan 8.290 nan 0.000 0.533 46 K N 0.297 120.745 120.400 0.080 0.000 2.164 46 K HA 0.580 4.896 4.320 -0.007 0.000 0.258 46 K C 0.140 176.892 176.600 0.252 0.000 0.951 46 K CA -0.828 55.524 56.287 0.108 0.000 0.844 46 K CB 2.653 35.139 32.500 -0.023 0.000 1.099 46 K HN 0.005 nan 8.250 nan 0.000 0.435 47 V N 2.527 122.547 119.914 0.177 0.000 2.470 47 V HA 0.195 4.311 4.120 -0.007 0.000 0.276 47 V C 0.764 176.880 176.094 0.037 0.000 1.040 47 V CA 0.014 62.368 62.300 0.091 0.000 1.008 47 V CB 0.814 32.664 31.823 0.045 0.000 0.990 47 V HN 0.949 nan 8.190 nan 0.000 0.477 48 G N 3.591 112.161 108.800 -0.383 0.000 2.735 48 G HA2 0.750 4.706 3.960 -0.007 0.000 0.301 48 G HA3 0.750 4.706 3.960 -0.007 0.000 0.301 48 G C -0.772 173.494 174.900 -1.057 0.000 1.279 48 G CA -0.495 44.101 45.100 -0.840 0.000 1.019 48 G HN 0.584 nan 8.290 nan 0.000 0.497 49 T N -0.567 113.514 114.554 -0.789 0.000 2.909 49 T HA 0.706 5.052 4.350 -0.007 0.000 0.299 49 T C -0.653 173.795 174.700 -0.421 0.000 1.073 49 T CA -0.168 61.611 62.100 -0.534 0.000 0.999 49 T CB 1.873 70.570 68.868 -0.286 0.000 1.098 49 T HN 1.121 nan 8.240 nan 0.000 0.477 50 A N 2.097 124.633 122.820 -0.474 0.000 2.381 50 A HA 0.683 4.999 4.320 -0.007 0.000 0.299 50 A C -1.212 176.193 177.584 -0.299 0.000 1.049 50 A CA -0.612 51.165 52.037 -0.433 0.000 0.715 50 A CB 0.994 19.589 19.000 -0.675 0.000 1.222 50 A HN 0.909 nan 8.150 nan 0.000 0.428 51 H N 2.385 121.325 119.070 -0.217 0.000 2.489 51 H HA 0.681 5.233 4.556 -0.007 0.000 0.343 51 H C -1.708 173.572 175.328 -0.080 0.000 1.086 51 H CA -0.397 55.573 56.048 -0.131 0.000 1.198 51 H CB 1.231 30.927 29.762 -0.109 0.000 1.490 51 H HN 0.557 nan 8.280 nan 0.000 0.504 52 I N 6.817 127.152 120.570 -0.392 0.000 2.499 52 I HA 0.268 4.433 4.170 -0.007 0.000 0.288 52 I C -0.157 175.799 176.117 -0.269 0.000 1.048 52 I CA -0.439 60.749 61.300 -0.186 0.000 1.062 52 I CB 1.810 39.768 38.000 -0.070 0.000 1.238 52 I HN 0.413 nan 8.210 nan 0.000 0.426 53 I N 2.889 123.348 120.570 -0.186 0.000 3.042 53 I HA 0.724 4.890 4.170 -0.007 0.000 0.310 53 I C -1.755 174.182 176.117 -0.300 0.000 1.117 53 I CA -1.042 60.093 61.300 -0.275 0.000 1.003 53 I CB 2.583 40.477 38.000 -0.176 0.000 1.228 53 I HN 0.651 nan 8.210 nan 0.000 0.443 54 Y N 3.081 122.986 120.300 -0.660 0.000 2.604 54 Y HA 0.530 5.077 4.550 -0.006 0.000 0.331 54 Y C -2.094 173.531 175.900 -0.458 0.000 1.158 54 Y CA -0.706 57.039 58.100 -0.592 0.000 1.056 54 Y CB 1.900 39.817 38.460 -0.905 0.000 1.330 54 Y HN 0.963 nan 8.280 nan 0.000 0.457 55 N N 0.157 118.185 118.700 -1.120 0.000 2.367 55 N HA 0.280 5.015 4.740 -0.007 0.000 0.278 55 N C -0.708 174.380 175.510 -0.703 0.000 1.117 55 N CA -0.309 52.346 53.050 -0.659 0.000 0.867 55 N CB 1.754 40.025 38.487 -0.360 0.000 1.649 55 N HN 0.540 nan 8.380 nan 0.000 0.479 56 S N 0.333 115.864 115.700 -0.281 0.000 2.595 56 S HA -0.048 4.418 4.470 -0.007 0.000 0.235 56 S C 0.838 175.360 174.600 -0.131 0.000 0.974 56 S CA 0.793 58.920 58.200 -0.121 0.000 0.942 56 S CB -0.519 62.699 63.200 0.030 0.000 0.766 56 S HN 0.415 nan 8.310 nan 0.000 0.536 57 V N 1.319 121.123 119.914 -0.183 0.000 2.490 57 V HA 0.050 4.166 4.120 -0.007 0.000 0.238 57 V C 2.140 178.150 176.094 -0.141 0.000 1.056 57 V CA 1.344 63.563 62.300 -0.134 0.000 1.075 57 V CB -0.508 31.243 31.823 -0.120 0.000 0.746 57 V HN 0.412 nan 8.190 nan 0.000 0.479 58 D N -0.046 120.243 120.400 -0.185 0.000 2.234 58 D HA -0.026 4.610 4.640 -0.007 0.000 0.205 58 D C 0.845 177.047 176.300 -0.164 0.000 0.962 58 D CA 0.347 54.252 54.000 -0.159 0.000 0.855 58 D CB -0.182 40.518 40.800 -0.167 0.000 0.951 58 D HN 0.389 nan 8.370 nan 0.000 0.500 59 K N 0.015 120.264 120.400 -0.251 0.000 3.150 59 K HA -0.222 4.094 4.320 -0.007 0.000 0.267 59 K C 0.079 176.629 176.600 -0.083 0.000 1.028 59 K CA 0.272 56.454 56.287 -0.174 0.000 0.753 59 K CB -1.114 31.372 32.500 -0.025 0.000 1.288 59 K HN 0.165 nan 8.250 nan 0.000 0.473 60 R N 1.248 121.606 120.500 -0.235 0.000 2.561 60 R HA 0.445 4.781 4.340 -0.007 0.000 0.297 60 R C -1.483 174.842 176.300 0.043 0.000 0.969 60 R CA -0.914 55.155 56.100 -0.050 0.000 0.879 60 R CB 1.069 31.318 30.300 -0.085 0.000 1.178 60 R HN 0.116 nan 8.270 nan 0.000 0.445 61 L N 3.148 124.533 121.223 0.270 0.000 2.287 61 L HA 0.507 4.843 4.340 -0.007 0.000 0.287 61 L C -1.328 175.657 176.870 0.191 0.000 1.022 61 L CA 0.239 55.275 54.840 0.326 0.000 0.814 61 L CB 1.806 44.116 42.059 0.418 0.000 1.217 61 L HN 0.648 nan 8.230 nan 0.000 0.420 62 S N 3.387 119.154 115.700 0.113 0.000 2.634 62 S HA 1.005 5.471 4.470 -0.007 0.000 0.296 62 S C -0.945 173.700 174.600 0.075 0.000 1.104 62 S CA -0.442 57.810 58.200 0.088 0.000 0.920 62 S CB 1.896 65.121 63.200 0.042 0.000 1.111 62 S HN 0.941 nan 8.310 nan 0.000 0.493 63 A N 0.971 123.833 122.820 0.071 0.000 2.547 63 A HA 0.760 5.076 4.320 -0.007 0.000 0.297 63 A C -1.588 176.012 177.584 0.026 0.000 1.056 63 A CA -0.643 51.422 52.037 0.046 0.000 0.688 63 A CB 1.194 20.236 19.000 0.070 0.000 1.282 63 A HN 0.662 nan 8.150 nan 0.000 0.400 64 V N 1.290 121.208 119.914 0.005 0.000 2.709 64 V HA 0.707 4.823 4.120 -0.007 0.000 0.308 64 V C -0.586 175.457 176.094 -0.084 0.000 1.062 64 V CA -0.645 61.645 62.300 -0.017 0.000 0.901 64 V CB 1.750 33.578 31.823 0.009 0.000 1.003 64 V HN 0.796 nan 8.190 nan 0.000 0.425 65 V N 3.314 123.152 119.914 -0.127 0.000 2.656 65 V HA 0.899 5.014 4.120 -0.007 0.000 0.307 65 V C -0.226 175.778 176.094 -0.150 0.000 1.051 65 V CA -0.224 61.939 62.300 -0.229 0.000 0.893 65 V CB 2.111 33.642 31.823 -0.487 0.000 0.999 65 V HN 1.127 nan 8.190 nan 0.000 0.426 66 S N 3.387 118.954 115.700 -0.222 0.000 2.588 66 S HA 0.823 5.289 4.470 -0.007 0.000 0.269 66 S C -1.752 172.674 174.600 -0.290 0.000 1.157 66 S CA -0.874 57.246 58.200 -0.133 0.000 0.824 66 S CB 1.624 64.798 63.200 -0.043 0.000 1.126 66 S HN 0.422 nan 8.310 nan 0.000 0.464 67 Y N -0.227 120.109 120.300 0.060 0.000 2.536 67 Y HA 0.622 5.168 4.550 -0.007 0.000 0.347 67 Y C -2.667 173.240 175.900 0.012 0.000 1.000 67 Y CA -2.273 55.845 58.100 0.030 0.000 1.051 67 Y CB 1.226 39.731 38.460 0.075 0.000 1.259 67 Y HN 0.453 nan 8.280 nan 0.000 0.468 68 P HA 0.006 nan 4.420 nan 0.000 0.261 68 P C -0.846 176.503 177.300 0.081 0.000 1.183 68 P CA 0.675 63.823 63.100 0.079 0.000 0.761 68 P CB 0.084 31.821 31.700 0.060 0.000 0.785 69 N N 0.516 119.249 118.700 0.056 0.000 2.726 69 N HA -0.032 4.704 4.740 -0.007 0.000 0.253 69 N C -0.658 174.888 175.510 0.059 0.000 1.059 69 N CA 0.897 53.974 53.050 0.045 0.000 0.701 69 N CB -1.309 37.197 38.487 0.031 0.000 0.899 69 N HN 0.591 nan 8.380 nan 0.000 0.548 70 A N -0.278 122.589 122.820 0.079 0.000 2.597 70 A HA 0.492 4.808 4.320 -0.007 0.000 0.292 70 A C -1.449 176.197 177.584 0.102 0.000 1.057 70 A CA -0.900 51.196 52.037 0.098 0.000 0.674 70 A CB 1.188 20.282 19.000 0.156 0.000 1.278 70 A HN 0.122 nan 8.150 nan 0.000 0.416 71 D N 2.155 122.613 120.400 0.096 0.000 2.424 71 D HA 0.354 4.990 4.640 -0.007 0.000 0.244 71 D C 0.878 177.253 176.300 0.124 0.000 1.134 71 D CA 0.860 54.913 54.000 0.088 0.000 0.881 71 D CB 1.164 42.007 40.800 0.072 0.000 1.191 71 D HN 0.665 nan 8.370 nan 0.000 0.445 72 S N 0.249 116.002 115.700 0.089 0.000 2.652 72 S HA 0.650 5.116 4.470 -0.007 0.000 0.270 72 S C -0.300 174.360 174.600 0.100 0.000 1.243 72 S CA -0.945 57.306 58.200 0.085 0.000 0.999 72 S CB 1.783 65.001 63.200 0.031 0.000 0.973 72 S HN 0.515 nan 8.310 nan 0.000 0.544 73 A N 1.417 124.297 122.820 0.100 0.000 2.331 73 A HA 0.721 5.037 4.320 -0.007 0.000 0.320 73 A C -0.057 177.560 177.584 0.055 0.000 1.138 73 A CA -0.707 51.397 52.037 0.111 0.000 0.790 73 A CB 1.179 20.299 19.000 0.200 0.000 1.206 73 A HN 0.799 nan 8.150 nan 0.000 0.470 74 T N 0.865 115.458 114.554 0.065 0.000 2.912 74 T HA 0.681 5.027 4.350 -0.007 0.000 0.288 74 T C -1.131 173.616 174.700 0.077 0.000 1.030 74 T CA -0.451 61.682 62.100 0.055 0.000 1.020 74 T CB 1.627 70.524 68.868 0.047 0.000 1.056 74 T HN 1.007 nan 8.240 nan 0.000 0.480 75 V N 1.870 121.832 119.914 0.081 0.000 2.924 75 V HA 0.705 4.821 4.120 -0.007 0.000 0.300 75 V C -1.465 174.701 176.094 0.120 0.000 1.227 75 V CA -0.350 62.016 62.300 0.110 0.000 0.954 75 V CB 2.350 34.248 31.823 0.125 0.000 1.055 75 V HN 1.018 nan 8.190 nan 0.000 0.429 76 S N 4.984 120.769 115.700 0.141 0.000 2.588 76 S HA 0.854 5.319 4.470 -0.007 0.000 0.275 76 S C -1.794 172.944 174.600 0.230 0.000 1.130 76 S CA -0.645 57.647 58.200 0.152 0.000 0.855 76 S CB 2.148 65.400 63.200 0.087 0.000 1.116 76 S HN 0.963 nan 8.310 nan 0.000 0.472 77 Y N 0.603 120.953 120.300 0.083 0.000 2.480 77 Y HA 0.377 4.923 4.550 -0.007 0.000 0.329 77 Y C -1.966 173.988 175.900 0.091 0.000 1.127 77 Y CA -0.778 57.372 58.100 0.083 0.000 1.037 77 Y CB 1.212 39.730 38.460 0.095 0.000 1.320 77 Y HN 0.649 nan 8.280 nan 0.000 0.446 78 D N 4.023 124.051 120.400 -0.620 0.000 2.325 78 D HA 0.455 5.091 4.640 -0.007 0.000 0.251 78 D C -1.224 174.878 176.300 -0.329 0.000 1.196 78 D CA 0.612 54.394 54.000 -0.364 0.000 0.866 78 D CB 1.471 42.081 40.800 -0.317 0.000 1.101 78 D HN 0.360 nan 8.370 nan 0.000 0.476 79 V N 3.005 122.934 119.914 0.025 0.000 2.752 79 V HA 0.178 4.294 4.120 -0.007 0.000 0.302 79 V C -1.512 174.695 176.094 0.189 0.000 1.133 79 V CA -0.847 61.544 62.300 0.151 0.000 0.919 79 V CB 2.301 34.315 31.823 0.318 0.000 1.026 79 V HN 0.397 nan 8.190 nan 0.000 0.429 80 D N 5.849 126.312 120.400 0.104 0.000 2.517 80 D HA 0.245 4.881 4.640 -0.007 0.000 0.220 80 D C 1.387 177.691 176.300 0.007 0.000 1.158 80 D CA -0.076 53.964 54.000 0.066 0.000 0.992 80 D CB 0.775 41.574 40.800 -0.001 0.000 1.058 80 D HN 0.633 nan 8.370 nan 0.000 0.516 81 L N 1.718 122.950 121.223 0.015 0.000 2.263 81 L HA -0.210 4.126 4.340 -0.007 0.000 0.216 81 L C 1.351 178.081 176.870 -0.233 0.000 1.111 81 L CA 0.847 55.641 54.840 -0.077 0.000 0.773 81 L CB -0.183 41.779 42.059 -0.161 0.000 0.906 81 L HN 0.203 nan 8.230 nan 0.000 0.439 82 D N 0.107 120.233 120.400 -0.456 0.000 2.182 82 D HA -0.149 4.487 4.640 -0.007 0.000 0.201 82 D C 1.692 177.595 176.300 -0.661 0.000 0.986 82 D CA 1.004 54.352 54.000 -1.087 0.000 0.847 82 D CB -0.124 40.166 40.800 -0.851 0.000 0.942 82 D HN 0.317 nan 8.370 nan 0.000 0.467 83 N N -0.760 117.773 118.700 -0.278 0.000 2.254 83 N HA 0.042 4.778 4.740 -0.007 0.000 0.190 83 N C 1.145 176.651 175.510 -0.007 0.000 1.107 83 N CA 0.107 53.092 53.050 -0.110 0.000 0.869 83 N CB 1.062 39.508 38.487 -0.067 0.000 0.983 83 N HN 0.099 nan 8.380 nan 0.000 0.487 84 V N 0.059 119.980 119.914 0.012 0.000 3.379 84 V HA 0.275 4.391 4.120 -0.007 0.000 0.249 84 V C 0.640 176.811 176.094 0.128 0.000 1.184 84 V CA 0.541 62.884 62.300 0.072 0.000 1.106 84 V CB 0.520 32.387 31.823 0.073 0.000 0.826 84 V HN 0.034 nan 8.190 nan 0.000 0.465 85 L N 1.502 122.837 121.223 0.188 0.000 2.333 85 L HA 0.524 4.860 4.340 -0.007 0.000 0.269 85 L C -2.471 174.692 176.870 0.488 0.000 1.010 85 L CA -1.875 53.138 54.840 0.288 0.000 0.818 85 L CB 2.324 44.553 42.059 0.284 0.000 1.306 85 L HN -0.007 nan 8.230 nan 0.000 0.430 86 P HA 0.090 nan 4.420 nan 0.000 0.276 86 P C -0.217 177.135 177.300 0.087 0.000 1.252 86 P CA -0.456 62.811 63.100 0.278 0.000 0.802 86 P CB 0.652 32.449 31.700 0.163 0.000 1.035 87 E N 0.140 120.108 120.200 -0.388 0.000 2.153 87 E HA -0.148 4.198 4.350 -0.007 0.000 0.194 87 E C -0.312 175.935 176.600 -0.588 0.000 0.988 87 E CA 0.927 56.648 56.400 -1.132 0.000 0.811 87 E CB -0.323 28.466 29.700 -1.519 0.000 0.746 87 E HN 0.405 nan 8.360 nan 0.000 0.466 88 W N 1.106 122.279 121.300 -0.213 0.000 2.520 88 W HA 0.446 5.102 4.660 -0.007 0.000 0.323 88 W C -0.165 176.319 176.519 -0.058 0.000 1.062 88 W CA -0.784 56.488 57.345 -0.123 0.000 1.215 88 W CB 1.753 31.113 29.460 -0.167 0.000 1.340 88 W HN -0.074 nan 8.180 nan 0.000 0.516 89 V N 0.017 120.065 119.914 0.223 0.000 3.080 89 V HA 0.687 4.803 4.120 -0.007 0.000 0.311 89 V C -0.887 175.260 176.094 0.088 0.000 1.389 89 V CA -1.722 60.650 62.300 0.120 0.000 1.049 89 V CB 2.136 34.000 31.823 0.069 0.000 1.078 89 V HN 0.545 nan 8.190 nan 0.000 0.468 90 R N -0.298 120.206 120.500 0.006 0.000 2.771 90 R HA 0.843 5.179 4.340 -0.007 0.000 0.274 90 R C -1.493 174.692 176.300 -0.192 0.000 0.987 90 R CA -0.447 55.625 56.100 -0.048 0.000 0.908 90 R CB 2.408 32.682 30.300 -0.043 0.000 1.213 90 R HN 1.120 nan 8.270 nan 0.000 0.468 91 V N -1.191 118.578 119.914 -0.242 0.000 2.769 91 V HA 1.019 5.134 4.120 -0.007 0.000 0.312 91 V C -0.251 175.606 176.094 -0.396 0.000 1.061 91 V CA -0.377 61.654 62.300 -0.448 0.000 0.931 91 V CB 1.739 33.329 31.823 -0.389 0.000 1.010 91 V HN 0.905 nan 8.190 nan 0.000 0.433 92 G N 2.476 110.653 108.800 -1.040 0.000 2.645 92 G HA2 0.658 4.614 3.960 -0.007 0.000 0.292 92 G HA3 0.658 4.614 3.960 -0.007 0.000 0.292 92 G C -1.858 172.491 174.900 -0.918 0.000 1.415 92 G CA -1.026 43.569 45.100 -0.842 0.000 0.785 92 G HN 0.876 nan 8.290 nan 0.000 0.483 93 L N 0.198 121.036 121.223 -0.642 0.000 2.333 93 L HA 0.838 5.174 4.340 -0.007 0.000 0.269 93 L C -0.012 176.772 176.870 -0.144 0.000 1.010 93 L CA -0.936 53.585 54.840 -0.533 0.000 0.818 93 L CB 2.191 43.746 42.059 -0.840 0.000 1.306 93 L HN 0.603 nan 8.230 nan 0.000 0.430 94 S N 1.020 116.641 115.700 -0.131 0.000 2.548 94 S HA 0.852 5.317 4.470 -0.007 0.000 0.278 94 S C -1.527 172.997 174.600 -0.126 0.000 1.150 94 S CA -0.202 57.936 58.200 -0.104 0.000 0.907 94 S CB 1.722 64.841 63.200 -0.135 0.000 1.108 94 S HN 0.842 nan 8.310 nan 0.000 0.459 95 A N 2.301 125.054 122.820 -0.112 0.000 2.594 95 A HA 0.986 5.302 4.320 -0.007 0.000 0.291 95 A C -0.516 177.029 177.584 -0.063 0.000 1.105 95 A CA -0.261 51.730 52.037 -0.078 0.000 0.694 95 A CB 1.549 20.512 19.000 -0.063 0.000 1.291 95 A HN 1.882 nan 8.150 nan 0.000 0.410 96 S N -0.681 114.998 115.700 -0.034 0.000 2.596 96 S HA 0.886 5.352 4.470 -0.007 0.000 0.270 96 S C -0.480 174.119 174.600 -0.002 0.000 1.155 96 S CA 0.132 58.316 58.200 -0.027 0.000 0.827 96 S CB 1.423 64.602 63.200 -0.034 0.000 1.130 96 S HN 2.021 nan 8.310 nan 0.000 0.467 97 T N -1.486 113.062 114.554 -0.009 0.000 2.916 97 T HA 0.931 5.277 4.350 -0.007 0.000 0.292 97 T C 0.416 175.100 174.700 -0.027 0.000 1.064 97 T CA -0.259 61.840 62.100 -0.001 0.000 1.011 97 T CB 1.286 70.156 68.868 0.004 0.000 1.152 97 T HN 1.326 nan 8.240 nan 0.000 0.510 98 G N -0.236 108.535 108.800 -0.047 0.000 3.310 98 G HA2 0.458 4.414 3.960 -0.007 0.000 0.174 98 G HA3 0.458 4.414 3.960 -0.007 0.000 0.174 98 G C 0.326 175.141 174.900 -0.142 0.000 1.097 98 G CA -0.273 44.771 45.100 -0.093 0.000 0.795 98 G HN 0.772 nan 8.290 nan 0.000 0.670 99 L N -0.727 120.347 121.223 -0.249 0.000 2.201 99 L HA 0.319 4.654 4.340 -0.007 0.000 0.212 99 L C 0.114 176.722 176.870 -0.437 0.000 1.105 99 L CA 0.957 55.574 54.840 -0.373 0.000 0.775 99 L CB -0.436 41.305 42.059 -0.531 0.000 0.913 99 L HN 0.304 nan 8.230 nan 0.000 0.440 100 Y N 0.577 120.782 120.300 -0.159 0.000 2.457 100 Y HA 0.554 5.100 4.550 -0.007 0.000 0.333 100 Y C 0.238 176.098 175.900 -0.066 0.000 1.119 100 Y CA -1.327 56.706 58.100 -0.111 0.000 1.143 100 Y CB 1.069 39.428 38.460 -0.168 0.000 1.230 100 Y HN -0.044 nan 8.280 nan 0.000 0.469 101 K N 0.932 121.438 120.400 0.176 0.000 2.469 101 K HA 0.703 5.019 4.320 -0.007 0.000 0.268 101 K C -1.495 175.163 176.600 0.097 0.000 1.027 101 K CA -0.841 55.506 56.287 0.099 0.000 0.893 101 K CB 3.028 35.563 32.500 0.058 0.000 1.460 101 K HN 0.822 nan 8.250 nan 0.000 0.449 102 E N -0.596 119.650 120.200 0.077 0.000 2.409 102 E HA 0.203 4.549 4.350 -0.007 0.000 0.280 102 E C -1.280 175.364 176.600 0.073 0.000 1.079 102 E CA -0.845 55.603 56.400 0.081 0.000 0.840 102 E CB 1.133 30.891 29.700 0.096 0.000 1.309 102 E HN 0.661 nan 8.360 nan 0.000 0.447 103 T N -0.271 114.333 114.554 0.083 0.000 2.907 103 T HA 0.365 4.711 4.350 -0.007 0.000 0.298 103 T C -0.109 174.648 174.700 0.096 0.000 1.017 103 T CA -0.547 61.601 62.100 0.080 0.000 1.118 103 T CB 0.117 69.039 68.868 0.090 0.000 0.948 103 T HN 0.504 nan 8.240 nan 0.000 0.531 104 N N 1.484 120.226 118.700 0.070 0.000 2.735 104 N HA 0.248 4.984 4.740 -0.007 0.000 0.312 104 N C -0.758 174.790 175.510 0.064 0.000 1.843 104 N CA -0.499 52.590 53.050 0.066 0.000 0.945 104 N CB 0.866 39.363 38.487 0.017 0.000 1.299 104 N HN 0.620 nan 8.380 nan 0.000 0.489 105 T N 0.606 115.232 114.554 0.121 0.000 2.904 105 T HA 0.323 4.669 4.350 -0.007 0.000 0.290 105 T C 0.162 174.979 174.700 0.194 0.000 1.018 105 T CA -0.027 62.147 62.100 0.123 0.000 1.075 105 T CB 1.216 70.169 68.868 0.142 0.000 0.986 105 T HN 0.051 nan 8.240 nan 0.000 0.523 106 I N 3.442 124.105 120.570 0.155 0.000 2.493 106 I HA 0.206 4.372 4.170 -0.007 0.000 0.279 106 I C 0.878 177.225 176.117 0.382 0.000 1.045 106 I CA -0.454 61.004 61.300 0.263 0.000 1.106 106 I CB 1.202 39.269 38.000 0.111 0.000 1.216 106 I HN 0.628 nan 8.210 nan 0.000 0.459 107 L N 3.564 125.016 121.223 0.382 0.000 2.141 107 L HA -0.080 4.256 4.340 -0.007 0.000 0.209 107 L C 0.790 177.919 176.870 0.432 0.000 1.094 107 L CA 0.995 56.054 54.840 0.364 0.000 0.763 107 L CB -0.243 41.955 42.059 0.233 0.000 0.908 107 L HN 0.765 nan 8.230 nan 0.000 0.437 108 S N -3.262 112.736 115.700 0.497 0.000 2.587 108 S HA 0.501 4.967 4.470 -0.007 0.000 0.269 108 S C -1.970 173.044 174.600 0.689 0.000 1.154 108 S CA -0.895 57.582 58.200 0.461 0.000 0.824 108 S CB 2.050 65.413 63.200 0.272 0.000 1.118 108 S HN 0.144 nan 8.310 nan 0.000 0.462 109 W N 1.367 122.929 121.300 0.437 0.000 3.624 109 W HA 0.736 5.391 4.660 -0.007 0.000 0.312 109 W C -1.531 175.173 176.519 0.309 0.000 1.203 109 W CA -0.385 57.258 57.345 0.497 0.000 1.225 109 W CB 1.615 31.491 29.460 0.693 0.000 1.321 109 W HN 1.132 nan 8.180 nan 0.000 0.506 110 S N 5.731 121.532 115.700 0.168 0.000 2.540 110 S HA 0.863 5.329 4.470 -0.007 0.000 0.275 110 S C -2.087 172.264 174.600 -0.416 0.000 1.123 110 S CA -0.384 57.630 58.200 -0.310 0.000 0.907 110 S CB 0.977 64.131 63.200 -0.076 0.000 1.081 110 S HN 0.583 nan 8.310 nan 0.000 0.476 111 F N 2.308 121.588 119.950 -1.115 0.000 2.615 111 F HA 0.671 5.194 4.527 -0.006 0.000 0.312 111 F C -1.081 174.357 175.800 -0.603 0.000 1.119 111 F CA -0.017 57.484 58.000 -0.832 0.000 0.979 111 F CB 2.008 40.356 39.000 -1.086 0.000 1.266 111 F HN 0.565 nan 8.300 nan 0.000 0.444 112 T N 3.256 117.327 114.554 -0.805 0.000 2.912 112 T HA 0.615 4.961 4.350 -0.007 0.000 0.299 112 T C -1.392 172.922 174.700 -0.643 0.000 1.052 112 T CA -0.898 60.947 62.100 -0.425 0.000 0.996 112 T CB 1.648 70.418 68.868 -0.163 0.000 1.070 112 T HN 0.632 nan 8.240 nan 0.000 0.465 113 S N 2.130 117.664 115.700 -0.276 0.000 2.575 113 S HA 0.683 5.149 4.470 -0.007 0.000 0.278 113 S C -1.688 172.917 174.600 0.008 0.000 1.139 113 S CA -0.848 57.298 58.200 -0.090 0.000 0.954 113 S CB 0.777 64.061 63.200 0.140 0.000 1.054 113 S HN 0.610 nan 8.310 nan 0.000 0.483 114 K N 3.416 123.826 120.400 0.016 0.000 2.443 114 K HA 0.550 4.866 4.320 -0.007 0.000 0.252 114 K C -1.390 175.221 176.600 0.018 0.000 0.933 114 K CA -0.531 55.762 56.287 0.010 0.000 0.792 114 K CB 2.050 34.538 32.500 -0.019 0.000 1.185 114 K HN 0.547 nan 8.250 nan 0.000 0.425 115 L N 3.452 124.677 121.223 0.004 0.000 2.318 115 L HA 0.365 4.701 4.340 -0.007 0.000 0.277 115 L C -0.413 176.455 176.870 -0.003 0.000 1.008 115 L CA -0.635 54.193 54.840 -0.020 0.000 0.846 115 L CB 1.251 43.251 42.059 -0.098 0.000 1.220 115 L HN 0.481 nan 8.230 nan 0.000 0.423 116 K N 2.099 122.505 120.400 0.010 0.000 2.765 116 K HA 0.198 4.514 4.320 -0.007 0.000 0.246 116 K C 0.378 177.019 176.600 0.068 0.000 1.254 116 K CA -0.169 56.137 56.287 0.032 0.000 1.219 116 K CB 0.587 33.096 32.500 0.014 0.000 1.747 116 K HN 0.418 nan 8.250 nan 0.000 0.372 117 S N 1.226 116.957 115.700 0.052 0.000 2.574 117 S HA -0.127 4.338 4.470 -0.007 0.000 0.302 117 S C 1.280 175.934 174.600 0.090 0.000 1.270 117 S CA -0.007 58.226 58.200 0.054 0.000 1.040 117 S CB 0.215 63.432 63.200 0.028 0.000 0.767 117 S HN 0.527 nan 8.310 nan 0.000 0.494 118 N N 1.682 120.412 118.700 0.050 0.000 2.135 118 N HA -0.059 4.677 4.740 -0.007 0.000 0.186 118 N C 1.893 177.312 175.510 -0.153 0.000 1.027 118 N CA 1.332 54.381 53.050 -0.001 0.000 0.849 118 N CB -0.454 38.043 38.487 0.018 0.000 1.002 118 N HN 0.539 nan 8.380 nan 0.000 0.425 119 S N -0.586 115.067 115.700 -0.079 0.000 2.392 119 S HA -0.149 4.317 4.470 -0.007 0.000 0.232 119 S C 1.806 176.325 174.600 -0.135 0.000 1.041 119 S CA 2.156 60.304 58.200 -0.086 0.000 1.026 119 S CB -0.268 62.916 63.200 -0.027 0.000 0.845 119 S HN 0.726 nan 8.310 nan 0.000 0.465 120 T N -3.876 110.605 114.554 -0.122 0.000 2.966 120 T HA 0.254 4.600 4.350 -0.007 0.000 0.254 120 T C 0.230 174.915 174.700 -0.026 0.000 0.961 120 T CA 0.094 62.140 62.100 -0.089 0.000 0.915 120 T CB -0.223 68.637 68.868 -0.013 0.000 1.186 120 T HN 0.500 nan 8.240 nan 0.000 0.505 121 H N 1.758 120.831 119.070 0.006 0.000 2.880 121 H HA -0.098 4.454 4.556 -0.006 0.000 0.304 121 H C -0.951 174.377 175.328 0.000 0.000 1.259 121 H CA 0.473 56.521 56.048 0.000 0.000 1.153 121 H CB -1.552 28.209 29.762 -0.002 0.000 1.395 121 H HN 0.609 nan 8.280 nan 0.000 0.420 122 E N 0.691 120.956 120.200 0.109 0.000 2.224 122 E HA 0.250 4.596 4.350 -0.007 0.000 0.265 122 E C -0.253 176.377 176.600 0.050 0.000 0.878 122 E CA -0.654 55.784 56.400 0.063 0.000 0.759 122 E CB 1.991 31.719 29.700 0.048 0.000 1.164 122 E HN 0.094 nan 8.360 nan 0.000 0.414 123 T N 2.518 117.093 114.554 0.036 0.000 2.918 123 T HA 0.194 4.539 4.350 -0.007 0.000 0.302 123 T C -0.189 174.531 174.700 0.034 0.000 1.045 123 T CA -0.159 61.957 62.100 0.027 0.000 1.114 123 T CB 0.244 69.120 68.868 0.012 0.000 0.965 123 T HN 0.295 nan 8.240 nan 0.000 0.540 124 N N 0.728 119.449 118.700 0.035 0.000 2.284 124 N HA 0.724 5.459 4.740 -0.007 0.000 0.300 124 N C -1.032 174.511 175.510 0.055 0.000 1.047 124 N CA -0.537 52.546 53.050 0.055 0.000 0.821 124 N CB 1.926 40.450 38.487 0.063 0.000 1.337 124 N HN 0.818 nan 8.380 nan 0.000 0.482 125 A N 0.982 123.847 122.820 0.075 0.000 2.609 125 A HA 0.809 5.125 4.320 -0.007 0.000 0.291 125 A C -1.982 175.672 177.584 0.116 0.000 1.096 125 A CA -0.511 51.572 52.037 0.077 0.000 0.684 125 A CB 1.172 20.195 19.000 0.037 0.000 1.282 125 A HN 0.564 nan 8.150 nan 0.000 0.412 126 L N 0.803 122.104 121.223 0.131 0.000 2.455 126 L HA 0.844 5.180 4.340 -0.007 0.000 0.264 126 L C -1.230 175.730 176.870 0.149 0.000 0.968 126 L CA -0.065 54.879 54.840 0.174 0.000 0.827 126 L CB 2.217 44.433 42.059 0.262 0.000 1.317 126 L HN 1.067 nan 8.230 nan 0.000 0.407 127 H N 3.773 122.835 119.070 -0.013 0.000 3.029 127 H HA 0.685 5.238 4.556 -0.006 0.000 0.358 127 H C -1.956 173.273 175.328 -0.165 0.000 1.129 127 H CA -0.624 55.328 56.048 -0.159 0.000 1.230 127 H CB 1.441 31.106 29.762 -0.162 0.000 1.827 127 H HN 0.511 nan 8.280 nan 0.000 0.530 128 F N 3.305 122.634 119.950 -1.035 0.000 2.569 128 F HA 0.587 5.110 4.527 -0.006 0.000 0.312 128 F C -1.561 173.548 175.800 -1.153 0.000 1.109 128 F CA -1.215 56.158 58.000 -1.045 0.000 0.919 128 F CB 1.720 40.007 39.000 -1.189 0.000 1.211 128 F HN 0.539 nan 8.300 nan 0.000 0.446 129 M N 4.416 123.560 119.600 -0.761 0.000 2.263 129 M HA 0.614 5.089 4.480 -0.007 0.000 0.295 129 M C -2.374 173.650 176.300 -0.461 0.000 1.028 129 M CA -0.470 54.514 55.300 -0.526 0.000 0.921 129 M CB 1.605 34.062 32.600 -0.240 0.000 1.601 129 M HN 0.704 nan 8.290 nan 0.000 0.440 130 F N 3.784 123.698 119.950 -0.061 0.000 2.460 130 F HA 0.449 4.972 4.527 -0.006 0.000 0.341 130 F C 0.674 176.343 175.800 -0.218 0.000 1.130 130 F CA -0.644 57.236 58.000 -0.200 0.000 0.962 130 F CB 1.237 40.055 39.000 -0.304 0.000 1.171 130 F HN 0.625 nan 8.300 nan 0.000 0.436 131 N N 1.146 119.820 118.700 -0.044 0.000 2.210 131 N HA 0.073 4.808 4.740 -0.007 0.000 0.203 131 N C -0.314 175.160 175.510 -0.060 0.000 1.175 131 N CA 0.289 53.330 53.050 -0.015 0.000 0.894 131 N CB 1.039 39.538 38.487 0.020 0.000 1.041 131 N HN 0.561 nan 8.380 nan 0.000 0.506 132 Q N 0.007 119.709 119.800 -0.162 0.000 2.315 132 Q HA 0.343 4.679 4.340 -0.007 0.000 0.273 132 Q C -1.774 174.080 176.000 -0.243 0.000 1.053 132 Q CA -0.451 55.294 55.803 -0.097 0.000 0.817 132 Q CB 2.170 30.912 28.738 0.007 0.000 1.326 132 Q HN -0.040 nan 8.270 nan 0.000 0.423 133 F N 0.662 120.669 119.950 0.095 0.000 2.426 133 F HA 0.344 4.867 4.527 -0.007 0.000 0.348 133 F C 0.544 176.360 175.800 0.027 0.000 1.124 133 F CA -0.411 57.608 58.000 0.032 0.000 1.008 133 F CB 1.918 40.916 39.000 -0.002 0.000 1.139 133 F HN 0.231 nan 8.300 nan 0.000 0.452 134 S N 2.631 118.436 115.700 0.175 0.000 2.565 134 S HA 0.083 4.549 4.470 -0.007 0.000 0.276 134 S C 1.415 176.071 174.600 0.092 0.000 1.326 134 S CA -0.715 57.551 58.200 0.109 0.000 1.045 134 S CB 1.174 64.420 63.200 0.078 0.000 0.918 134 S HN 0.708 nan 8.310 nan 0.000 0.505 135 K N 0.855 121.294 120.400 0.065 0.000 2.286 135 K HA -0.150 4.165 4.320 -0.007 0.000 0.203 135 K C -0.002 176.612 176.600 0.024 0.000 1.045 135 K CA 1.262 57.574 56.287 0.042 0.000 0.935 135 K CB 0.113 32.633 32.500 0.033 0.000 0.737 135 K HN 0.490 nan 8.250 nan 0.000 0.460 136 D N 0.393 120.808 120.400 0.025 0.000 2.502 136 D HA 0.040 4.675 4.640 -0.007 0.000 0.301 136 D C -1.461 174.844 176.300 0.008 0.000 1.202 136 D CA -0.372 53.633 54.000 0.009 0.000 0.878 136 D CB 0.664 41.466 40.800 0.003 0.000 1.062 136 D HN -0.079 nan 8.370 nan 0.000 0.499 137 Q N 1.847 121.654 119.800 0.012 0.000 2.381 137 Q HA 0.154 4.490 4.340 -0.007 0.000 0.243 137 Q C 0.602 176.585 176.000 -0.028 0.000 1.154 137 Q CA 0.256 56.064 55.803 0.010 0.000 0.899 137 Q CB 0.584 29.335 28.738 0.020 0.000 1.396 137 Q HN 0.183 nan 8.270 nan 0.000 0.485 138 K N 2.081 122.450 120.400 -0.051 0.000 2.525 138 K HA -0.038 4.278 4.320 -0.007 0.000 0.192 138 K C -0.147 176.314 176.600 -0.232 0.000 1.029 138 K CA 0.798 57.007 56.287 -0.130 0.000 1.029 138 K CB 0.484 32.895 32.500 -0.149 0.000 0.814 138 K HN 0.617 nan 8.250 nan 0.000 0.503 139 D N -0.342 119.975 120.400 -0.138 0.000 2.433 139 D HA 0.040 4.676 4.640 -0.007 0.000 0.211 139 D C 0.286 176.502 176.300 -0.140 0.000 1.114 139 D CA -0.112 53.764 54.000 -0.206 0.000 0.837 139 D CB 0.188 40.943 40.800 -0.076 0.000 0.984 139 D HN -0.004 nan 8.370 nan 0.000 0.505 140 L N 0.634 121.832 121.223 -0.040 0.000 2.331 140 L HA 0.489 4.825 4.340 -0.007 0.000 0.275 140 L C -0.180 176.720 176.870 0.050 0.000 1.022 140 L CA -1.030 53.817 54.840 0.013 0.000 0.812 140 L CB 2.468 44.519 42.059 -0.012 0.000 1.257 140 L HN -0.174 nan 8.230 nan 0.000 0.435 141 I N 4.068 124.670 120.570 0.053 0.000 2.371 141 I HA 0.266 4.432 4.170 -0.007 0.000 0.282 141 I C -0.454 175.668 176.117 0.008 0.000 1.031 141 I CA -0.370 60.953 61.300 0.037 0.000 1.180 141 I CB 1.078 39.068 38.000 -0.016 0.000 1.336 141 I HN 0.338 nan 8.210 nan 0.000 0.467 142 L N 7.096 128.316 121.223 -0.006 0.000 2.305 142 L HA 0.367 4.702 4.340 -0.007 0.000 0.281 142 L C -0.090 176.762 176.870 -0.030 0.000 1.085 142 L CA -0.180 54.643 54.840 -0.029 0.000 0.813 142 L CB 0.623 42.657 42.059 -0.043 0.000 1.157 142 L HN 0.538 nan 8.230 nan 0.000 0.436 143 Q N 2.068 121.845 119.800 -0.038 0.000 2.356 143 Q HA 0.619 4.954 4.340 -0.007 0.000 0.270 143 Q C 0.345 176.312 176.000 -0.054 0.000 1.058 143 Q CA -0.204 55.573 55.803 -0.044 0.000 0.802 143 Q CB 2.507 31.219 28.738 -0.044 0.000 1.303 143 Q HN 0.832 nan 8.270 nan 0.000 0.444 144 G N 2.368 111.136 108.800 -0.052 0.000 2.512 144 G HA2 -0.278 3.678 3.960 -0.007 0.000 0.254 144 G HA3 -0.278 3.678 3.960 -0.007 0.000 0.254 144 G C -0.281 174.590 174.900 -0.049 0.000 1.199 144 G CA 0.020 45.087 45.100 -0.054 0.000 0.941 144 G HN 0.714 nan 8.290 nan 0.000 0.569 145 D N 1.877 122.246 120.400 -0.051 0.000 2.323 145 D HA 0.433 5.069 4.640 -0.007 0.000 0.239 145 D C 1.243 177.512 176.300 -0.052 0.000 1.129 145 D CA 0.977 54.950 54.000 -0.045 0.000 0.865 145 D CB -0.350 40.426 40.800 -0.040 0.000 0.913 145 D HN 0.917 nan 8.370 nan 0.000 0.517 146 A N 1.070 123.853 122.820 -0.062 0.000 2.396 146 A HA 0.459 4.775 4.320 -0.007 0.000 0.279 146 A C 0.684 178.221 177.584 -0.077 0.000 1.165 146 A CA -0.225 51.764 52.037 -0.080 0.000 0.824 146 A CB -0.046 18.900 19.000 -0.090 0.000 1.100 146 A HN 0.130 nan 8.150 nan 0.000 0.516 147 T N 0.085 114.588 114.554 -0.084 0.000 2.907 147 T HA 0.793 5.139 4.350 -0.007 0.000 0.292 147 T C -0.016 174.625 174.700 -0.099 0.000 1.043 147 T CA -0.149 61.907 62.100 -0.073 0.000 1.003 147 T CB 1.591 70.433 68.868 -0.043 0.000 1.084 147 T HN 0.902 nan 8.240 nan 0.000 0.483 148 T N -2.357 112.152 114.554 -0.074 0.000 2.927 148 T HA 0.742 5.088 4.350 -0.007 0.000 0.286 148 T C 1.227 175.931 174.700 0.007 0.000 1.040 148 T CA -0.128 61.935 62.100 -0.062 0.000 1.010 148 T CB 1.077 69.921 68.868 -0.039 0.000 1.177 148 T HN 1.949 nan 8.240 nan 0.000 0.546 149 G N 0.430 109.267 108.800 0.062 0.000 2.253 149 G HA2 -0.250 3.706 3.960 -0.007 0.000 0.251 149 G HA3 -0.250 3.706 3.960 -0.007 0.000 0.251 149 G C 0.295 175.234 174.900 0.065 0.000 0.998 149 G CA 0.142 45.285 45.100 0.072 0.000 0.621 149 G HN 1.147 nan 8.290 nan 0.000 0.524 150 T N 2.225 116.809 114.554 0.051 0.000 2.848 150 T HA 0.457 4.803 4.350 -0.007 0.000 0.283 150 T C 0.604 175.348 174.700 0.074 0.000 0.919 150 T CA 0.640 62.770 62.100 0.050 0.000 1.071 150 T CB 0.358 69.246 68.868 0.033 0.000 0.912 150 T HN 0.448 nan 8.240 nan 0.000 0.570 151 D N 2.228 122.674 120.400 0.077 0.000 3.077 151 D HA -0.195 4.440 4.640 -0.007 0.000 0.212 151 D C 1.165 177.537 176.300 0.120 0.000 1.125 151 D CA 1.143 55.196 54.000 0.088 0.000 0.970 151 D CB -1.265 39.586 40.800 0.085 0.000 1.110 151 D HN 1.067 nan 8.370 nan 0.000 0.419 152 G N -0.085 108.801 108.800 0.143 0.000 2.137 152 G HA2 -0.289 3.666 3.960 -0.007 0.000 0.237 152 G HA3 -0.289 3.666 3.960 -0.007 0.000 0.237 152 G C 0.016 175.121 174.900 0.343 0.000 1.002 152 G CA 0.398 45.617 45.100 0.198 0.000 0.702 152 G HN 0.377 nan 8.290 nan 0.000 0.515 153 N N -0.684 118.184 118.700 0.279 0.000 2.404 153 N HA 0.683 5.418 4.740 -0.007 0.000 0.297 153 N C -0.606 174.906 175.510 0.003 0.000 1.163 153 N CA -0.769 52.445 53.050 0.274 0.000 0.864 153 N CB 1.782 40.370 38.487 0.168 0.000 1.247 153 N HN 0.286 nan 8.380 nan 0.000 0.510 154 L N 1.094 122.143 121.223 -0.291 0.000 2.276 154 L HA 0.354 4.690 4.340 -0.007 0.000 0.286 154 L C -0.440 176.296 176.870 -0.224 0.000 1.024 154 L CA -0.130 54.381 54.840 -0.548 0.000 0.826 154 L CB 0.401 41.779 42.059 -1.135 0.000 1.211 154 L HN 0.319 nan 8.230 nan 0.000 0.422 155 E N 6.193 126.306 120.200 -0.145 0.000 2.035 155 E HA 0.149 4.495 4.350 -0.007 0.000 0.271 155 E C 0.839 177.385 176.600 -0.089 0.000 0.953 155 E CA -0.159 56.198 56.400 -0.071 0.000 0.777 155 E CB 1.424 31.104 29.700 -0.032 0.000 1.104 155 E HN 0.785 nan 8.360 nan 0.000 0.408 156 L N 1.498 122.667 121.223 -0.089 0.000 2.083 156 L HA -0.116 4.219 4.340 -0.007 0.000 0.209 156 L C 1.481 178.311 176.870 -0.067 0.000 1.083 156 L CA 1.243 56.026 54.840 -0.096 0.000 0.752 156 L CB -0.249 41.745 42.059 -0.109 0.000 0.899 156 L HN 0.405 nan 8.230 nan 0.000 0.433 157 T N -3.263 111.265 114.554 -0.042 0.000 2.942 157 T HA 0.340 4.686 4.350 -0.007 0.000 0.289 157 T C -0.012 174.675 174.700 -0.022 0.000 1.044 157 T CA -0.916 61.165 62.100 -0.032 0.000 1.023 157 T CB 1.974 70.830 68.868 -0.019 0.000 1.123 157 T HN -0.035 nan 8.240 nan 0.000 0.512 158 R N 0.870 121.358 120.500 -0.020 0.000 2.449 158 R HA 0.456 4.792 4.340 -0.007 0.000 0.296 158 R C -1.074 175.225 176.300 -0.002 0.000 1.047 158 R CA -0.138 55.954 56.100 -0.014 0.000 1.018 158 R CB 0.007 30.298 30.300 -0.016 0.000 0.962 158 R HN 0.541 nan 8.270 nan 0.000 0.428 159 V N 3.909 123.824 119.914 0.001 0.000 2.604 159 V HA 0.215 4.331 4.120 -0.007 0.000 0.305 159 V C 0.290 176.389 176.094 0.008 0.000 1.043 159 V CA -0.747 61.559 62.300 0.011 0.000 0.888 159 V CB 1.858 33.691 31.823 0.018 0.000 0.995 159 V HN 0.993 nan 8.190 nan 0.000 0.429 160 S N 2.983 118.690 115.700 0.011 0.000 2.652 160 S HA 0.202 4.668 4.470 -0.007 0.000 0.267 160 S C 1.213 175.820 174.600 0.012 0.000 1.201 160 S CA 0.081 58.287 58.200 0.009 0.000 0.996 160 S CB 0.937 64.142 63.200 0.008 0.000 1.054 160 S HN 0.611 nan 8.310 nan 0.000 0.561 161 S N 0.578 116.284 115.700 0.011 0.000 2.500 161 S HA -0.060 4.405 4.470 -0.007 0.000 0.239 161 S C 1.474 176.084 174.600 0.016 0.000 0.989 161 S CA 1.188 59.395 58.200 0.013 0.000 0.951 161 S CB -0.795 62.411 63.200 0.010 0.000 0.759 161 S HN 0.802 nan 8.310 nan 0.000 0.523 162 N N 0.406 119.116 118.700 0.016 0.000 2.373 162 N HA 0.117 4.853 4.740 -0.007 0.000 0.181 162 N C 1.090 176.613 175.510 0.023 0.000 1.082 162 N CA 0.801 53.862 53.050 0.018 0.000 0.885 162 N CB 0.122 38.619 38.487 0.017 0.000 0.977 162 N HN 0.332 nan 8.380 nan 0.000 0.462 163 G N -0.865 107.950 108.800 0.024 0.000 2.157 163 G HA2 -0.245 3.711 3.960 -0.007 0.000 0.248 163 G HA3 -0.245 3.711 3.960 -0.007 0.000 0.248 163 G C -0.053 174.866 174.900 0.033 0.000 0.979 163 G CA 0.379 45.498 45.100 0.030 0.000 0.650 163 G HN 0.460 nan 8.290 nan 0.000 0.529 164 S N 2.098 117.815 115.700 0.028 0.000 2.480 164 S HA 0.676 5.142 4.470 -0.007 0.000 0.286 164 S C -1.848 172.769 174.600 0.029 0.000 1.180 164 S CA -1.112 57.106 58.200 0.030 0.000 1.075 164 S CB 1.578 64.794 63.200 0.027 0.000 0.996 164 S HN 0.276 nan 8.310 nan 0.000 0.487 165 P HA 0.122 nan 4.420 nan 0.000 0.271 165 P C -0.990 176.324 177.300 0.024 0.000 1.218 165 P CA -0.333 62.786 63.100 0.032 0.000 0.780 165 P CB 0.502 32.228 31.700 0.044 0.000 0.901 166 Q N 0.729 120.537 119.800 0.014 0.000 2.235 166 Q HA 0.464 4.799 4.340 -0.007 0.000 0.256 166 Q C 0.653 176.652 176.000 -0.001 0.000 0.951 166 Q CA -0.458 55.348 55.803 0.004 0.000 0.890 166 Q CB 1.877 30.613 28.738 -0.004 0.000 1.279 166 Q HN 0.555 nan 8.270 nan 0.000 0.444 167 G N 0.123 108.916 108.800 -0.012 0.000 2.507 167 G HA2 0.281 4.237 3.960 -0.007 0.000 0.271 167 G HA3 0.281 4.237 3.960 -0.007 0.000 0.271 167 G C -0.341 174.537 174.900 -0.036 0.000 1.189 167 G CA -0.356 44.727 45.100 -0.028 0.000 0.859 167 G HN 0.655 nan 8.290 nan 0.000 0.542 168 S N -1.154 114.519 115.700 -0.045 0.000 3.572 168 S HA -0.155 4.311 4.470 -0.007 0.000 0.394 168 S C 0.333 174.910 174.600 -0.038 0.000 0.923 168 S CA 0.899 59.071 58.200 -0.046 0.000 1.291 168 S CB -1.444 61.725 63.200 -0.051 0.000 0.914 168 S HN 1.050 nan 8.310 nan 0.000 0.545 169 S N -0.324 115.356 115.700 -0.033 0.000 2.638 169 S HA 0.893 5.359 4.470 -0.007 0.000 0.302 169 S C -0.584 173.991 174.600 -0.042 0.000 1.096 169 S CA -0.513 57.667 58.200 -0.034 0.000 0.953 169 S CB 1.960 65.144 63.200 -0.026 0.000 1.107 169 S HN 0.567 nan 8.310 nan 0.000 0.503 170 V N 1.310 121.195 119.914 -0.050 0.000 2.852 170 V HA 0.765 4.881 4.120 -0.007 0.000 0.300 170 V C 0.032 176.083 176.094 -0.072 0.000 1.205 170 V CA -0.043 62.218 62.300 -0.066 0.000 0.940 170 V CB 1.835 33.612 31.823 -0.075 0.000 1.047 170 V HN 1.093 nan 8.190 nan 0.000 0.429 171 G N 3.939 112.689 108.800 -0.084 0.000 2.690 171 G HA2 0.853 4.809 3.960 -0.007 0.000 0.293 171 G HA3 0.853 4.809 3.960 -0.007 0.000 0.293 171 G C -1.644 173.199 174.900 -0.096 0.000 1.399 171 G CA -0.771 44.278 45.100 -0.085 0.000 0.890 171 G HN 0.592 nan 8.290 nan 0.000 0.485 172 R N -0.700 119.752 120.500 -0.079 0.000 2.604 172 R HA 0.682 5.018 4.340 -0.007 0.000 0.270 172 R C -1.206 175.074 176.300 -0.033 0.000 1.052 172 R CA -0.803 55.275 56.100 -0.038 0.000 0.902 172 R CB 2.605 32.896 30.300 -0.016 0.000 1.233 172 R HN 0.822 nan 8.270 nan 0.000 0.455 173 A N 3.248 126.044 122.820 -0.040 0.000 2.332 173 A HA 0.663 4.978 4.320 -0.007 0.000 0.300 173 A C -1.402 176.211 177.584 0.048 0.000 1.153 173 A CA -0.540 51.478 52.037 -0.031 0.000 0.764 173 A CB 0.703 19.637 19.000 -0.111 0.000 1.174 173 A HN 0.373 nan 8.150 nan 0.000 0.467 174 L N 2.119 123.402 121.223 0.100 0.000 2.362 174 L HA 0.546 4.882 4.340 -0.007 0.000 0.271 174 L C -0.235 176.722 176.870 0.145 0.000 1.002 174 L CA -0.382 54.528 54.840 0.117 0.000 0.818 174 L CB 1.402 43.474 42.059 0.022 0.000 1.298 174 L HN 0.679 nan 8.230 nan 0.000 0.420 175 F N 1.184 121.136 119.950 0.004 0.000 2.529 175 F HA 0.025 4.548 4.527 -0.006 0.000 0.365 175 F C 1.094 176.858 175.800 -0.060 0.000 1.102 175 F CA 0.152 58.038 58.000 -0.191 0.000 1.271 175 F CB 0.459 39.109 39.000 -0.584 0.000 1.120 175 F HN 0.505 nan 8.300 nan 0.000 0.579 176 Y N 4.079 123.796 120.300 -0.971 0.000 2.224 176 Y HA 0.030 4.576 4.550 -0.007 0.000 0.289 176 Y C 1.232 176.857 175.900 -0.459 0.000 1.146 176 Y CA 1.316 59.055 58.100 -0.602 0.000 1.182 176 Y CB -0.361 37.779 38.460 -0.533 0.000 0.983 176 Y HN 0.574 nan 8.280 nan 0.000 0.524 177 A N 0.762 123.332 122.820 -0.416 0.000 2.327 177 A HA 0.433 4.749 4.320 -0.007 0.000 0.283 177 A C -2.547 175.108 177.584 0.119 0.000 1.127 177 A CA -1.552 50.473 52.037 -0.020 0.000 0.810 177 A CB -0.144 18.962 19.000 0.178 0.000 1.066 177 A HN 0.101 nan 8.150 nan 0.000 0.492 178 P HA 0.342 nan 4.420 nan 0.000 0.280 178 P C -0.740 176.819 177.300 0.431 0.000 1.244 178 P CA -0.177 63.044 63.100 0.202 0.000 0.784 178 P CB 1.051 32.812 31.700 0.101 0.000 0.913 179 V N 3.061 123.191 119.914 0.360 0.000 2.539 179 V HA 0.164 4.280 4.120 -0.007 0.000 0.292 179 V C 0.499 176.680 176.094 0.144 0.000 1.045 179 V CA -0.432 62.057 62.300 0.316 0.000 0.945 179 V CB 0.800 32.766 31.823 0.238 0.000 0.993 179 V HN 0.593 nan 8.190 nan 0.000 0.464 180 H N 3.217 122.099 119.070 -0.313 0.000 2.882 180 H HA 0.243 4.795 4.556 -0.007 0.000 0.258 180 H C 0.970 176.075 175.328 -0.371 0.000 1.579 180 H CA -0.570 54.916 56.048 -0.937 0.000 1.340 180 H CB 0.637 29.718 29.762 -1.135 0.000 1.645 180 H HN 0.655 nan 8.280 nan 0.000 0.541 181 I N 4.953 125.474 120.570 -0.082 0.000 2.614 181 I HA -0.111 4.055 4.170 -0.007 0.000 0.258 181 I C 0.054 176.301 176.117 0.217 0.000 1.189 181 I CA 0.730 62.099 61.300 0.114 0.000 1.462 181 I CB -0.072 38.032 38.000 0.173 0.000 1.092 181 I HN 0.563 nan 8.210 nan 0.000 0.442 182 W N -0.678 120.568 121.300 -0.089 0.000 3.161 182 W HA 0.533 5.189 4.660 -0.007 0.000 0.314 182 W C -1.402 174.991 176.519 -0.209 0.000 1.245 182 W CA -0.855 56.432 57.345 -0.097 0.000 1.191 182 W CB 0.474 29.947 29.460 0.020 0.000 1.392 182 W HN -0.127 nan 8.180 nan 0.000 0.568 183 E N 0.478 120.847 120.200 0.282 0.000 2.372 183 E HA 0.331 4.677 4.350 -0.007 0.000 0.279 183 E C -0.098 176.736 176.600 0.391 0.000 0.946 183 E CA -0.462 56.015 56.400 0.128 0.000 0.769 183 E CB 2.655 32.233 29.700 -0.205 0.000 1.230 183 E HN 0.339 nan 8.360 nan 0.000 0.442 184 S N 0.726 116.660 115.700 0.390 0.000 2.383 184 S HA -0.102 4.364 4.470 -0.007 0.000 0.229 184 S C 1.127 175.821 174.600 0.157 0.000 1.030 184 S CA 1.498 59.876 58.200 0.296 0.000 1.002 184 S CB -0.000 63.354 63.200 0.257 0.000 0.829 184 S HN 0.454 nan 8.310 nan 0.000 0.467 185 S N 0.884 116.654 115.700 0.117 0.000 2.614 185 S HA 0.479 4.945 4.470 -0.007 0.000 0.230 185 S C 0.285 174.922 174.600 0.062 0.000 0.952 185 S CA -0.280 57.965 58.200 0.075 0.000 0.949 185 S CB 0.309 63.543 63.200 0.057 0.000 0.786 185 S HN 0.497 nan 8.310 nan 0.000 0.478 186 A N 0.865 123.726 122.820 0.069 0.000 2.363 186 A HA 0.524 4.840 4.320 -0.007 0.000 0.270 186 A C 1.242 178.863 177.584 0.061 0.000 1.121 186 A CA -0.438 51.632 52.037 0.055 0.000 0.800 186 A CB 0.386 19.413 19.000 0.044 0.000 1.052 186 A HN 0.163 nan 8.150 nan 0.000 0.493 187 V N 2.550 122.505 119.914 0.068 0.000 2.323 187 V HA -0.050 4.066 4.120 -0.007 0.000 0.244 187 V C 0.622 176.728 176.094 0.020 0.000 1.041 187 V CA 1.703 64.038 62.300 0.059 0.000 1.025 187 V CB -0.377 31.498 31.823 0.088 0.000 0.656 187 V HN 0.645 nan 8.190 nan 0.000 0.451 188 V N -1.323 118.600 119.914 0.014 0.000 2.925 188 V HA 0.898 5.014 4.120 -0.007 0.000 0.311 188 V C -0.660 175.441 176.094 0.013 0.000 1.104 188 V CA -0.367 61.928 62.300 -0.008 0.000 0.954 188 V CB 1.572 33.373 31.823 -0.037 0.000 1.022 188 V HN 0.241 nan 8.190 nan 0.000 0.427 189 A N 2.519 125.354 122.820 0.026 0.000 2.437 189 A HA 0.970 5.285 4.320 -0.007 0.000 0.293 189 A C -0.459 177.179 177.584 0.089 0.000 1.038 189 A CA -0.074 52.009 52.037 0.077 0.000 0.708 189 A CB 1.849 20.939 19.000 0.149 0.000 1.251 189 A HN 1.486 nan 8.150 nan 0.000 0.409 190 S N 0.443 116.197 115.700 0.089 0.000 2.625 190 S HA 0.930 5.396 4.470 -0.007 0.000 0.271 190 S C -0.822 173.841 174.600 0.105 0.000 1.161 190 S CA -0.656 57.572 58.200 0.046 0.000 0.820 190 S CB 1.426 64.566 63.200 -0.100 0.000 1.137 190 S HN 1.916 nan 8.310 nan 0.000 0.470 191 F N -1.190 118.764 119.950 0.007 0.000 2.631 191 F HA 0.883 5.406 4.527 -0.007 0.000 0.308 191 F C -1.048 174.629 175.800 -0.205 0.000 1.097 191 F CA -0.766 57.123 58.000 -0.186 0.000 0.952 191 F CB 1.534 40.448 39.000 -0.143 0.000 1.307 191 F HN 0.901 nan 8.300 nan 0.000 0.450 192 E N 1.903 122.000 120.200 -0.172 0.000 2.290 192 E HA 0.759 5.105 4.350 -0.007 0.000 0.274 192 E C -1.978 174.481 176.600 -0.234 0.000 0.889 192 E CA -1.034 55.230 56.400 -0.227 0.000 0.760 192 E CB 2.162 31.742 29.700 -0.200 0.000 1.206 192 E HN 1.186 nan 8.360 nan 0.000 0.419 193 A N 2.742 125.420 122.820 -0.236 0.000 2.454 193 A HA 0.855 5.171 4.320 -0.007 0.000 0.302 193 A C -1.009 176.490 177.584 -0.141 0.000 1.079 193 A CA -0.507 51.454 52.037 -0.126 0.000 0.731 193 A CB 2.272 21.098 19.000 -0.291 0.000 1.299 193 A HN 0.510 nan 8.150 nan 0.000 0.413 194 T N 1.083 115.725 114.554 0.146 0.000 2.932 194 T HA 0.689 5.035 4.350 -0.007 0.000 0.318 194 T C -1.285 173.683 174.700 0.446 0.000 1.265 194 T CA -0.255 61.953 62.100 0.179 0.000 1.036 194 T CB 1.086 70.080 68.868 0.210 0.000 1.209 194 T HN 1.444 nan 8.240 nan 0.000 0.484 195 F N -0.946 119.149 119.950 0.242 0.000 2.672 195 F HA 0.707 5.230 4.527 -0.007 0.000 0.311 195 F C -0.470 175.450 175.800 0.200 0.000 1.113 195 F CA -1.061 57.117 58.000 0.296 0.000 0.996 195 F CB 0.832 40.004 39.000 0.286 0.000 1.286 195 F HN 0.596 nan 8.300 nan 0.000 0.441 196 T N 1.226 115.935 114.554 0.259 0.000 2.859 196 T HA 0.842 5.188 4.350 -0.007 0.000 0.281 196 T C -0.891 173.940 174.700 0.219 0.000 1.005 196 T CA -0.453 61.644 62.100 -0.004 0.000 1.025 196 T CB 1.452 70.306 68.868 -0.024 0.000 0.977 196 T HN 1.005 nan 8.240 nan 0.000 0.458 197 F N 1.172 121.249 119.950 0.212 0.000 2.650 197 F HA 0.870 5.393 4.527 -0.007 0.000 0.320 197 F C -1.734 174.197 175.800 0.218 0.000 1.091 197 F CA -2.069 56.083 58.000 0.253 0.000 0.962 197 F CB 1.378 40.568 39.000 0.317 0.000 1.363 197 F HN 0.596 nan 8.300 nan 0.000 0.482 198 L N 2.776 124.292 121.223 0.488 0.000 2.471 198 L HA 0.554 4.890 4.340 -0.007 0.000 0.263 198 L C -1.566 175.526 176.870 0.370 0.000 0.985 198 L CA -0.569 54.495 54.840 0.373 0.000 0.868 198 L CB 1.120 43.315 42.059 0.226 0.000 1.203 198 L HN 0.691 nan 8.230 nan 0.000 0.429 199 I N 4.840 125.675 120.570 0.441 0.000 2.313 199 I HA 0.301 4.467 4.170 -0.007 0.000 0.286 199 I C 0.125 176.369 176.117 0.212 0.000 1.091 199 I CA -0.307 61.175 61.300 0.303 0.000 1.216 199 I CB 0.565 38.761 38.000 0.327 0.000 1.434 199 I HN 0.542 nan 8.210 nan 0.000 0.487 200 K N 4.259 124.751 120.400 0.154 0.000 2.110 200 K HA 0.588 4.904 4.320 -0.007 0.000 0.263 200 K C -0.567 176.081 176.600 0.080 0.000 0.975 200 K CA -0.374 55.975 56.287 0.104 0.000 0.895 200 K CB 1.589 34.144 32.500 0.092 0.000 1.060 200 K HN 0.432 nan 8.250 nan 0.000 0.448 201 S N 3.518 119.252 115.700 0.056 0.000 2.614 201 S HA 0.362 4.828 4.470 -0.007 0.000 0.275 201 S C -2.135 172.483 174.600 0.031 0.000 1.161 201 S CA -1.254 56.974 58.200 0.047 0.000 0.969 201 S CB 1.473 64.699 63.200 0.044 0.000 1.059 201 S HN 0.647 nan 8.310 nan 0.000 0.482 202 P HA 0.067 nan 4.420 nan 0.000 0.233 202 P C 0.051 177.365 177.300 0.023 0.000 1.167 202 P CA 0.694 63.811 63.100 0.029 0.000 0.770 202 P CB -0.117 31.604 31.700 0.035 0.000 0.837 203 D N 0.350 120.766 120.400 0.028 0.000 2.509 203 D HA 0.121 4.757 4.640 -0.007 0.000 0.275 203 D C 1.197 177.473 176.300 -0.041 0.000 1.189 203 D CA -0.130 53.882 54.000 0.019 0.000 1.098 203 D CB -0.361 40.483 40.800 0.073 0.000 1.177 203 D HN -0.095 nan 8.370 nan 0.000 0.599 204 S N -3.409 112.233 115.700 -0.097 0.000 2.559 204 S HA 0.113 4.579 4.470 -0.007 0.000 0.226 204 S C -0.000 174.336 174.600 -0.439 0.000 1.030 204 S CA -0.391 57.659 58.200 -0.250 0.000 0.956 204 S CB -0.246 62.776 63.200 -0.296 0.000 0.900 204 S HN 0.470 nan 8.310 nan 0.000 0.510 205 H N 3.383 122.334 119.070 -0.198 0.000 2.736 205 H HA 0.473 5.024 4.556 -0.007 0.000 0.271 205 H C -2.963 172.223 175.328 -0.236 0.000 1.184 205 H CA -1.602 54.249 56.048 -0.328 0.000 1.378 205 H CB 1.427 30.692 29.762 -0.828 0.000 1.428 205 H HN 0.378 nan 8.280 nan 0.000 0.500 206 P HA 0.480 nan 4.420 nan 0.000 0.282 206 P C -0.797 176.606 177.300 0.172 0.000 1.249 206 P CA -0.461 62.688 63.100 0.082 0.000 0.806 206 P CB 2.242 33.975 31.700 0.054 0.000 0.984 207 A N 1.707 124.624 122.820 0.163 0.000 2.612 207 A HA 0.487 4.802 4.320 -0.007 0.000 0.293 207 A C -0.576 177.076 177.584 0.114 0.000 1.075 207 A CA -0.397 51.745 52.037 0.175 0.000 0.680 207 A CB 0.845 19.895 19.000 0.084 0.000 1.279 207 A HN 0.391 nan 8.150 nan 0.000 0.411 208 D N -0.381 120.077 120.400 0.097 0.000 2.474 208 D HA 0.454 5.090 4.640 -0.007 0.000 0.213 208 D C 0.604 176.978 176.300 0.124 0.000 1.120 208 D CA 1.501 55.579 54.000 0.129 0.000 0.836 208 D CB 0.960 41.813 40.800 0.088 0.000 1.019 208 D HN 1.461 nan 8.370 nan 0.000 0.507 209 G N 0.051 108.909 108.800 0.097 0.000 2.497 209 G HA2 -0.041 3.915 3.960 -0.007 0.000 0.686 209 G HA3 -0.041 3.915 3.960 -0.007 0.000 0.686 209 G C -0.959 173.948 174.900 0.012 0.000 1.288 209 G CA -0.929 44.220 45.100 0.081 0.000 0.899 209 G HN 0.067 nan 8.290 nan 0.000 0.608 210 I N 0.258 120.806 120.570 -0.037 0.000 3.023 210 I HA 0.864 5.029 4.170 -0.007 0.000 0.312 210 I C 0.568 176.646 176.117 -0.065 0.000 1.056 210 I CA -0.709 60.537 61.300 -0.090 0.000 1.033 210 I CB 2.137 40.044 38.000 -0.155 0.000 1.233 210 I HN 1.497 nan 8.210 nan 0.000 0.462 211 A N 2.533 125.305 122.820 -0.080 0.000 2.555 211 A HA 0.554 4.870 4.320 -0.007 0.000 0.297 211 A C -1.578 176.001 177.584 -0.009 0.000 1.060 211 A CA -0.395 51.644 52.037 0.004 0.000 0.710 211 A CB 1.045 20.050 19.000 0.009 0.000 1.282 211 A HN 0.543 nan 8.150 nan 0.000 0.399 212 F N 3.752 123.684 119.950 -0.031 0.000 2.404 212 F HA 0.770 5.293 4.527 -0.006 0.000 0.345 212 F C -0.651 175.209 175.800 0.100 0.000 1.110 212 F CA -1.025 56.934 58.000 -0.068 0.000 1.130 212 F CB 0.565 39.621 39.000 0.095 0.000 1.129 212 F HN 0.626 nan 8.300 nan 0.000 0.500 213 F N 5.168 124.514 119.950 -1.007 0.000 2.629 213 F HA 0.825 5.348 4.527 -0.007 0.000 0.316 213 F C -1.947 173.411 175.800 -0.737 0.000 1.081 213 F CA -1.738 55.852 58.000 -0.683 0.000 0.954 213 F CB 1.269 40.031 39.000 -0.396 0.000 1.337 213 F HN 0.255 nan 8.300 nan 0.000 0.474 214 I N 2.568 122.969 120.570 -0.281 0.000 2.478 214 I HA 0.528 4.694 4.170 -0.007 0.000 0.287 214 I C -0.807 175.345 176.117 0.059 0.000 1.042 214 I CA -0.474 60.685 61.300 -0.234 0.000 1.067 214 I CB 2.059 39.955 38.000 -0.173 0.000 1.233 214 I HN 0.888 nan 8.210 nan 0.000 0.431 215 S N 4.188 119.948 115.700 0.099 0.000 2.704 215 S HA 0.547 5.013 4.470 -0.007 0.000 0.296 215 S C -0.667 173.987 174.600 0.090 0.000 1.138 215 S CA -1.081 57.207 58.200 0.147 0.000 0.875 215 S CB 1.582 64.928 63.200 0.244 0.000 1.151 215 S HN 0.645 nan 8.310 nan 0.000 0.500 216 N N 0.229 118.976 118.700 0.079 0.000 2.415 216 N HA 0.091 4.827 4.740 -0.007 0.000 0.248 216 N C 1.105 176.642 175.510 0.044 0.000 1.271 216 N CA -0.435 52.654 53.050 0.066 0.000 0.913 216 N CB 0.306 38.825 38.487 0.054 0.000 1.129 216 N HN 0.704 nan 8.380 nan 0.000 0.444 217 I N 0.022 120.610 120.570 0.029 0.000 2.118 217 I HA -0.320 3.846 4.170 -0.007 0.000 0.241 217 I C 1.463 177.557 176.117 -0.038 0.000 1.070 217 I CA 1.863 63.157 61.300 -0.010 0.000 1.327 217 I CB -0.420 37.559 38.000 -0.035 0.000 1.034 217 I HN 0.656 nan 8.210 nan 0.000 0.405 218 D N 0.383 120.760 120.400 -0.038 0.000 2.323 218 D HA -0.028 4.608 4.640 -0.007 0.000 0.239 218 D C 0.823 177.100 176.300 -0.038 0.000 1.129 218 D CA 0.050 54.020 54.000 -0.051 0.000 0.865 218 D CB -0.141 40.628 40.800 -0.052 0.000 0.913 218 D HN 0.109 nan 8.370 nan 0.000 0.517 219 S N 0.305 115.994 115.700 -0.018 0.000 2.566 219 S HA 0.221 4.686 4.470 -0.007 0.000 0.280 219 S C 0.067 174.638 174.600 -0.048 0.000 1.343 219 S CA -0.149 58.035 58.200 -0.028 0.000 1.036 219 S CB 0.387 63.590 63.200 0.004 0.000 0.866 219 S HN 0.435 nan 8.310 nan 0.000 0.526 220 S N 2.917 118.569 115.700 -0.080 0.000 2.570 220 S HA 0.483 4.949 4.470 -0.007 0.000 0.270 220 S C -0.649 173.876 174.600 -0.125 0.000 1.149 220 S CA -1.012 57.136 58.200 -0.087 0.000 0.837 220 S CB 0.564 63.723 63.200 -0.068 0.000 1.124 220 S HN 0.712 nan 8.310 nan 0.000 0.465 221 I N 2.117 122.612 120.570 -0.125 0.000 2.752 221 I HA 0.122 4.288 4.170 -0.007 0.000 0.286 221 I C -2.252 173.795 176.117 -0.117 0.000 1.180 221 I CA -1.121 60.091 61.300 -0.146 0.000 1.404 221 I CB -0.350 37.578 38.000 -0.121 0.000 1.389 221 I HN 0.364 nan 8.210 nan 0.000 0.549 222 P HA 0.024 nan 4.420 nan 0.000 0.264 222 P C -0.507 176.752 177.300 -0.068 0.000 1.193 222 P CA 0.035 63.082 63.100 -0.087 0.000 0.763 222 P CB 0.458 32.106 31.700 -0.088 0.000 0.810 223 S N 2.613 118.283 115.700 -0.050 0.000 2.544 223 S HA 0.282 4.748 4.470 -0.007 0.000 0.290 223 S C 1.525 176.103 174.600 -0.037 0.000 1.276 223 S CA 0.814 58.989 58.200 -0.042 0.000 1.075 223 S CB -0.459 62.721 63.200 -0.034 0.000 0.849 223 S HN 0.924 nan 8.310 nan 0.000 0.494 224 G N 2.584 111.360 108.800 -0.039 0.000 2.179 224 G HA2 -0.307 3.649 3.960 -0.007 0.000 0.257 224 G HA3 -0.307 3.649 3.960 -0.007 0.000 0.257 224 G C 0.360 175.241 174.900 -0.033 0.000 1.010 224 G CA 0.269 45.349 45.100 -0.034 0.000 0.736 224 G HN 1.190 nan 8.290 nan 0.000 0.513 225 S N 0.131 115.805 115.700 -0.044 0.000 3.324 225 S HA 0.508 4.974 4.470 -0.007 0.000 0.229 225 S C 0.940 175.510 174.600 -0.050 0.000 1.417 225 S CA 0.641 58.814 58.200 -0.044 0.000 1.211 225 S CB 0.068 63.225 63.200 -0.071 0.000 1.157 225 S HN 1.323 nan 8.310 nan 0.000 0.491 226 T N -1.885 112.646 114.554 -0.038 0.000 2.902 226 T HA 0.774 5.120 4.350 -0.007 0.000 0.287 226 T C 1.222 175.909 174.700 -0.022 0.000 1.048 226 T CA -0.023 62.054 62.100 -0.038 0.000 0.941 226 T CB 0.207 69.050 68.868 -0.041 0.000 1.432 226 T HN 1.218 nan 8.240 nan 0.000 0.586 227 G N 1.592 110.378 108.800 -0.023 0.000 2.602 227 G HA2 -0.404 3.551 3.960 -0.007 0.000 0.306 227 G HA3 -0.404 3.551 3.960 -0.007 0.000 0.306 227 G C 0.950 175.867 174.900 0.028 0.000 1.301 227 G CA 1.221 46.313 45.100 -0.012 0.000 0.974 227 G HN 1.271 nan 8.290 nan 0.000 0.547 228 R N 0.508 121.040 120.500 0.054 0.000 2.332 228 R HA -0.037 4.299 4.340 -0.007 0.000 0.239 228 R C 2.168 178.530 176.300 0.104 0.000 1.160 228 R CA 2.131 58.293 56.100 0.104 0.000 1.020 228 R CB -0.472 29.898 30.300 0.117 0.000 0.859 228 R HN 0.538 nan 8.270 nan 0.000 0.478 229 L N 0.935 122.204 121.223 0.077 0.000 2.567 229 L HA 0.172 4.508 4.340 -0.007 0.000 0.225 229 L C 0.553 177.459 176.870 0.061 0.000 1.119 229 L CA -0.126 54.779 54.840 0.107 0.000 0.871 229 L CB -0.110 41.996 42.059 0.078 0.000 1.036 229 L HN 0.116 nan 8.230 nan 0.000 0.459 230 L N 0.911 122.143 121.223 0.014 0.000 3.742 230 L HA -0.289 4.047 4.340 -0.007 0.000 0.431 230 L C 1.228 178.002 176.870 -0.160 0.000 1.220 230 L CA 0.381 55.192 54.840 -0.049 0.000 0.863 230 L CB -2.531 39.517 42.059 -0.020 0.000 1.751 230 L HN 0.512 nan 8.230 nan 0.000 0.922 231 G N -1.140 107.565 108.800 -0.158 0.000 2.212 231 G HA2 -0.332 3.624 3.960 -0.007 0.000 0.267 231 G HA3 -0.332 3.624 3.960 -0.007 0.000 0.267 231 G C 0.739 175.406 174.900 -0.389 0.000 1.002 231 G CA 0.928 45.890 45.100 -0.230 0.000 0.729 231 G HN 0.551 nan 8.290 nan 0.000 0.517 232 L N -2.746 118.193 121.223 -0.473 0.000 2.600 232 L HA 0.471 4.807 4.340 -0.007 0.000 0.213 232 L C 0.548 176.938 176.870 -0.801 0.000 1.045 232 L CA -0.046 54.291 54.840 -0.839 0.000 0.863 232 L CB 0.191 41.473 42.059 -1.294 0.000 1.189 232 L HN 0.084 nan 8.230 nan 0.000 0.484 233 F N 0.782 120.659 119.950 -0.121 0.000 2.495 233 F HA 0.412 4.935 4.527 -0.007 0.000 0.327 233 F C -1.573 174.187 175.800 -0.067 0.000 1.103 233 F CA -2.388 55.562 58.000 -0.083 0.000 0.949 233 F CB 0.470 39.434 39.000 -0.059 0.000 1.142 233 F HN -0.275 nan 8.300 nan 0.000 0.457 234 P HA -0.055 nan 4.420 nan 0.000 0.219 234 P C -0.611 176.719 177.300 0.050 0.000 1.150 234 P CA 1.177 64.308 63.100 0.051 0.000 0.814 234 P CB 0.121 31.840 31.700 0.032 0.000 0.787 235 D N -2.113 118.326 120.400 0.065 0.000 2.596 235 D HA 0.455 5.091 4.640 -0.007 0.000 0.234 235 D C -0.358 175.947 176.300 0.008 0.000 1.181 235 D CA -1.150 52.867 54.000 0.028 0.000 0.856 235 D CB 0.455 41.260 40.800 0.007 0.000 1.498 235 D HN -0.124 nan 8.370 nan 0.000 0.446 236 A N 0.959 123.774 122.820 -0.009 0.000 2.346 236 A HA 0.182 4.498 4.320 -0.007 0.000 0.242 236 A C -0.058 177.485 177.584 -0.067 0.000 1.323 236 A CA -0.310 51.705 52.037 -0.037 0.000 0.940 236 A CB -1.400 17.593 19.000 -0.011 0.000 0.943 236 A HN 0.529 nan 8.150 nan 0.000 0.501 237 N N 0.000 118.656 118.700 -0.074 0.000 1.763 237 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 237 N CA 0.000 53.006 53.050 -0.073 0.000 0.885 237 N CB 0.000 38.460 38.487 -0.046 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667