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 1tei_1_G 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 0.000 177.590 177.584 0.011 0.000 1.274 1 A CA 0.000 52.043 52.037 0.009 0.000 0.836 1 A CB 0.000 19.013 19.000 0.021 0.000 0.831 2 D N 1.277 121.676 120.400 -0.002 0.000 2.304 2 D HA 0.534 5.173 4.640 -0.001 0.000 0.247 2 D C -0.227 176.084 176.300 0.019 0.000 1.089 2 D CA 0.576 54.572 54.000 -0.006 0.000 0.910 2 D CB 1.189 41.957 40.800 -0.053 0.000 1.199 2 D HN 0.374 nan 8.370 nan 0.000 0.426 3 T N 2.473 117.048 114.554 0.035 0.000 2.743 3 T HA 0.421 4.770 4.350 -0.001 0.000 0.292 3 T C 0.083 174.817 174.700 0.058 0.000 0.972 3 T CA -0.580 61.559 62.100 0.065 0.000 0.967 3 T CB 0.453 69.370 68.868 0.081 0.000 0.926 3 T HN 0.113 nan 8.240 nan 0.000 0.459 4 I N 3.550 124.164 120.570 0.073 0.000 2.509 4 I HA 0.528 4.697 4.170 -0.001 0.000 0.293 4 I C -0.455 175.744 176.117 0.136 0.000 1.020 4 I CA -1.011 60.322 61.300 0.056 0.000 1.088 4 I CB 2.027 39.949 38.000 -0.130 0.000 1.267 4 I HN 0.294 nan 8.210 nan 0.000 0.430 5 V N 4.774 124.764 119.914 0.126 0.000 2.525 5 V HA 0.848 4.968 4.120 -0.001 0.000 0.299 5 V C -0.110 176.081 176.094 0.161 0.000 1.034 5 V CA -0.359 62.032 62.300 0.152 0.000 0.863 5 V CB 1.724 33.624 31.823 0.129 0.000 0.999 5 V HN 0.955 nan 8.190 nan 0.000 0.423 6 A N 4.323 127.265 122.820 0.204 0.000 2.594 6 A HA 0.946 5.265 4.320 -0.001 0.000 0.291 6 A C -1.559 176.171 177.584 0.242 0.000 1.105 6 A CA -0.625 51.544 52.037 0.219 0.000 0.694 6 A CB 2.305 21.414 19.000 0.181 0.000 1.291 6 A HN 0.615 nan 8.150 nan 0.000 0.410 7 V N 1.994 122.078 119.914 0.282 0.000 2.376 7 V HA 0.407 4.527 4.120 -0.001 0.000 0.287 7 V C -0.357 175.841 176.094 0.173 0.000 1.015 7 V CA -0.366 62.074 62.300 0.234 0.000 0.834 7 V CB 1.197 33.192 31.823 0.288 0.000 1.001 7 V HN 0.982 nan 8.190 nan 0.000 0.428 8 E N 5.263 125.522 120.200 0.097 0.000 2.204 8 E HA 0.648 4.998 4.350 -0.001 0.000 0.276 8 E C -1.276 175.277 176.600 -0.079 0.000 0.974 8 E CA -0.946 55.475 56.400 0.034 0.000 0.815 8 E CB 1.927 31.661 29.700 0.056 0.000 1.119 8 E HN 0.358 nan 8.360 nan 0.000 0.393 9 L N 3.197 124.337 121.223 -0.139 0.000 2.417 9 L HA 0.212 4.552 4.340 -0.001 0.000 0.258 9 L C -0.591 176.278 176.870 -0.002 0.000 1.088 9 L CA -0.298 54.352 54.840 -0.317 0.000 0.975 9 L CB 0.487 42.216 42.059 -0.550 0.000 1.341 9 L HN 0.618 nan 8.230 nan 0.000 0.431 10 D N 0.527 120.891 120.400 -0.060 0.000 2.344 10 D HA 0.069 4.709 4.640 -0.001 0.000 0.253 10 D C 1.366 177.715 176.300 0.081 0.000 1.255 10 D CA 0.183 54.121 54.000 -0.103 0.000 0.894 10 D CB 1.149 41.608 40.800 -0.568 0.000 1.067 10 D HN 0.570 nan 8.370 nan 0.000 0.492 11 T N 1.148 115.827 114.554 0.208 0.000 3.054 11 T HA -0.028 4.321 4.350 -0.001 0.000 0.259 11 T C 0.761 175.572 174.700 0.185 0.000 1.092 11 T CA 0.279 62.492 62.100 0.188 0.000 1.121 11 T CB -0.103 68.874 68.868 0.181 0.000 0.912 11 T HN 0.365 nan 8.240 nan 0.000 0.489 12 Y N 3.767 124.131 120.300 0.108 0.000 2.328 12 Y HA 0.487 5.036 4.550 -0.001 0.000 0.336 12 Y C -2.824 173.159 175.900 0.138 0.000 0.960 12 Y CA -2.949 55.223 58.100 0.121 0.000 1.134 12 Y CB 2.015 40.554 38.460 0.132 0.000 1.166 12 Y HN -0.043 nan 8.280 nan 0.000 0.464 13 P HA 0.209 nan 4.420 nan 0.000 0.287 13 P C -1.558 175.715 177.300 -0.044 0.000 1.294 13 P CA -0.327 62.713 63.100 -0.101 0.000 0.776 13 P CB 0.870 32.461 31.700 -0.182 0.000 0.889 14 N N 1.363 120.138 118.700 0.125 0.000 2.976 14 N HA 0.093 4.832 4.740 -0.001 0.000 0.255 14 N C 1.410 176.940 175.510 0.034 0.000 1.312 14 N CA -0.329 52.810 53.050 0.148 0.000 0.897 14 N CB 0.420 39.012 38.487 0.175 0.000 1.184 14 N HN 0.342 nan 8.380 nan 0.000 0.497 15 T N -2.171 112.375 114.554 -0.013 0.000 2.778 15 T HA -0.269 4.080 4.350 -0.001 0.000 0.269 15 T C 1.477 176.160 174.700 -0.029 0.000 1.050 15 T CA 1.500 63.571 62.100 -0.048 0.000 1.137 15 T CB -0.233 68.603 68.868 -0.054 0.000 0.860 15 T HN 0.428 nan 8.240 nan 0.000 0.468 16 D N 2.811 123.208 120.400 -0.005 0.000 2.265 16 D HA -0.135 4.504 4.640 -0.001 0.000 0.208 16 D C 1.705 177.997 176.300 -0.013 0.000 0.977 16 D CA 1.055 55.052 54.000 -0.005 0.000 0.871 16 D CB -0.683 40.121 40.800 0.007 0.000 0.925 16 D HN 0.795 nan 8.370 nan 0.000 0.485 17 I N -5.400 115.162 120.570 -0.013 0.000 3.877 17 I HA 0.618 4.788 4.170 -0.001 0.000 0.332 17 I C 1.187 177.278 176.117 -0.044 0.000 1.525 17 I CA -0.087 61.198 61.300 -0.025 0.000 1.146 17 I CB 0.653 38.642 38.000 -0.019 0.000 1.137 17 I HN 0.055 nan 8.210 nan 0.000 0.424 18 G N 0.530 109.298 108.800 -0.053 0.000 2.195 18 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.224 18 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.224 18 G C -0.206 174.623 174.900 -0.118 0.000 0.990 18 G CA -0.018 45.036 45.100 -0.077 0.000 0.639 18 G HN 0.456 nan 8.290 nan 0.000 0.514 19 D N 2.000 122.330 120.400 -0.116 0.000 2.399 19 D HA 0.470 5.110 4.640 -0.001 0.000 0.241 19 D C -1.716 174.372 176.300 -0.354 0.000 1.133 19 D CA -0.755 53.108 54.000 -0.228 0.000 0.890 19 D CB 1.004 41.753 40.800 -0.085 0.000 1.201 19 D HN 0.153 nan 8.370 nan 0.000 0.432 20 P HA 0.091 nan 4.420 nan 0.000 0.274 20 P C -0.056 176.850 177.300 -0.657 0.000 1.256 20 P CA -0.321 62.358 63.100 -0.700 0.000 0.795 20 P CB 0.472 31.482 31.700 -1.150 0.000 1.038 21 S N -0.228 115.179 115.700 -0.488 0.000 2.967 21 S HA 0.198 4.668 4.470 -0.001 0.000 0.254 21 S C -0.356 174.217 174.600 -0.045 0.000 1.089 21 S CA -0.146 57.936 58.200 -0.197 0.000 1.183 21 S CB -1.536 61.654 63.200 -0.016 0.000 0.848 21 S HN 0.460 nan 8.310 nan 0.000 0.477 22 Y N -4.749 115.547 120.300 -0.006 0.000 2.662 22 Y HA 0.666 5.216 4.550 -0.001 0.000 0.334 22 Y C -3.581 172.445 175.900 0.209 0.000 1.185 22 Y CA -3.065 55.066 58.100 0.051 0.000 1.074 22 Y CB -0.209 38.279 38.460 0.046 0.000 1.330 22 Y HN -0.161 nan 8.280 nan 0.000 0.458 23 P HA 0.136 nan 4.420 nan 0.000 0.265 23 P C -0.796 176.861 177.300 0.595 0.000 1.187 23 P CA 0.914 64.212 63.100 0.329 0.000 0.766 23 P CB 0.225 31.954 31.700 0.047 0.000 0.820 24 H N 1.089 120.431 119.070 0.453 0.000 2.948 24 H HA 0.582 5.138 4.556 -0.001 0.000 0.315 24 H C -0.872 174.662 175.328 0.344 0.000 1.360 24 H CA -1.115 55.199 56.048 0.443 0.000 1.125 24 H CB 0.595 30.494 29.762 0.228 0.000 1.844 24 H HN 0.295 nan 8.280 nan 0.000 0.529 25 I N -0.938 119.763 120.570 0.218 0.000 2.603 25 I HA 0.892 5.061 4.170 -0.001 0.000 0.300 25 I C -0.257 175.926 176.117 0.110 0.000 1.017 25 I CA -0.848 60.445 61.300 -0.011 0.000 1.098 25 I CB 2.268 40.173 38.000 -0.159 0.000 1.279 25 I HN 0.809 nan 8.210 nan 0.000 0.437 26 G N 5.029 113.874 108.800 0.076 0.000 2.690 26 G HA2 0.675 4.635 3.960 -0.001 0.000 0.291 26 G HA3 0.675 4.635 3.960 -0.001 0.000 0.291 26 G C -1.498 173.449 174.900 0.078 0.000 1.403 26 G CA -0.841 44.321 45.100 0.104 0.000 0.864 26 G HN 0.639 nan 8.290 nan 0.000 0.480 27 I N 1.690 122.287 120.570 0.044 0.000 2.354 27 I HA 0.250 4.419 4.170 -0.001 0.000 0.286 27 I C -1.042 175.065 176.117 -0.016 0.000 1.007 27 I CA -0.714 60.613 61.300 0.046 0.000 1.167 27 I CB 1.616 39.642 38.000 0.044 0.000 1.320 27 I HN 0.202 nan 8.210 nan 0.000 0.458 28 D N 7.848 128.286 120.400 0.064 0.000 2.233 28 D HA 0.402 5.041 4.640 -0.001 0.000 0.240 28 D C -0.231 176.131 176.300 0.103 0.000 1.074 28 D CA -0.196 53.836 54.000 0.055 0.000 0.838 28 D CB 2.325 43.220 40.800 0.158 0.000 1.124 28 D HN 0.176 nan 8.370 nan 0.000 0.475 29 I N 2.431 123.025 120.570 0.040 0.000 2.405 29 I HA 0.125 4.294 4.170 -0.001 0.000 0.280 29 I C 0.874 177.048 176.117 0.095 0.000 1.027 29 I CA -0.478 60.879 61.300 0.095 0.000 1.161 29 I CB 0.616 38.673 38.000 0.096 0.000 1.300 29 I HN 0.434 nan 8.210 nan 0.000 0.463 30 K N 1.740 122.250 120.400 0.183 0.000 3.349 30 K HA -0.201 4.118 4.320 -0.001 0.000 0.310 30 K C 0.257 176.930 176.600 0.122 0.000 1.267 30 K CA 1.091 57.503 56.287 0.208 0.000 0.920 30 K CB -0.882 31.692 32.500 0.123 0.000 1.240 30 K HN 0.670 nan 8.250 nan 0.000 0.453 31 S N -0.788 114.845 115.700 -0.112 0.000 2.535 31 S HA 0.319 4.788 4.470 -0.001 0.000 0.272 31 S C 0.253 174.230 174.600 -1.039 0.000 1.149 31 S CA -0.346 57.521 58.200 -0.555 0.000 0.888 31 S CB 2.328 65.368 63.200 -0.267 0.000 1.110 31 S HN 0.062 nan 8.310 nan 0.000 0.463 32 V N 3.912 122.966 119.914 -1.432 0.000 2.913 32 V HA 0.164 4.284 4.120 -0.001 0.000 0.260 32 V C 1.031 176.904 176.094 -0.368 0.000 1.098 32 V CA 1.312 63.037 62.300 -0.958 0.000 1.121 32 V CB -0.577 30.889 31.823 -0.594 0.000 0.714 32 V HN 0.747 nan 8.190 nan 0.000 0.487 33 R N 1.657 121.971 120.500 -0.310 0.000 2.612 33 R HA 0.237 4.576 4.340 -0.001 0.000 0.273 33 R C 0.468 176.678 176.300 -0.149 0.000 1.376 33 R CA -0.056 55.942 56.100 -0.171 0.000 1.171 33 R CB 0.131 30.346 30.300 -0.143 0.000 1.151 33 R HN 0.373 nan 8.270 nan 0.000 0.560 34 S N 2.759 118.396 115.700 -0.104 0.000 2.715 34 S HA -0.075 4.395 4.470 -0.001 0.000 0.318 34 S C 1.218 175.733 174.600 -0.142 0.000 1.242 34 S CA 0.103 58.248 58.200 -0.091 0.000 1.044 34 S CB 0.515 63.708 63.200 -0.010 0.000 0.760 34 S HN 0.453 nan 8.310 nan 0.000 0.501 35 K N 1.290 121.543 120.400 -0.244 0.000 2.366 35 K HA 0.109 4.429 4.320 -0.001 0.000 0.198 35 K C 0.420 176.831 176.600 -0.316 0.000 1.044 35 K CA 0.723 56.792 56.287 -0.364 0.000 0.973 35 K CB -0.068 31.961 32.500 -0.785 0.000 0.767 35 K HN 0.523 nan 8.250 nan 0.000 0.475 36 K N 0.189 120.460 120.400 -0.215 0.000 2.569 36 K HA 0.138 4.457 4.320 -0.001 0.000 0.259 36 K C -1.363 175.243 176.600 0.010 0.000 0.932 36 K CA -0.255 55.995 56.287 -0.062 0.000 0.833 36 K CB 1.395 33.892 32.500 -0.005 0.000 1.340 36 K HN 0.026 nan 8.250 nan 0.000 0.429 37 T N -0.153 114.435 114.554 0.057 0.000 2.838 37 T HA 0.952 5.301 4.350 -0.001 0.000 0.292 37 T C -1.113 173.681 174.700 0.157 0.000 1.113 37 T CA -0.702 61.470 62.100 0.120 0.000 1.008 37 T CB 1.801 70.731 68.868 0.103 0.000 1.259 37 T HN 0.748 nan 8.240 nan 0.000 0.520 38 A N 0.851 123.808 122.820 0.229 0.000 2.547 38 A HA 0.716 5.035 4.320 -0.001 0.000 0.297 38 A C -0.552 177.258 177.584 0.376 0.000 1.056 38 A CA -1.006 51.179 52.037 0.246 0.000 0.688 38 A CB 1.481 20.586 19.000 0.175 0.000 1.282 38 A HN 1.068 nan 8.150 nan 0.000 0.400 39 K N 0.873 121.497 120.400 0.374 0.000 2.448 39 K HA 0.182 4.502 4.320 -0.001 0.000 0.278 39 K C -1.057 175.792 176.600 0.416 0.000 1.009 39 K CA 0.284 56.810 56.287 0.399 0.000 0.995 39 K CB 0.395 32.871 32.500 -0.039 0.000 0.917 39 K HN 0.652 nan 8.250 nan 0.000 0.481 40 W N 5.510 126.960 121.300 0.251 0.000 2.619 40 W HA 0.297 4.956 4.660 -0.001 0.000 0.327 40 W C -1.101 175.528 176.519 0.184 0.000 1.027 40 W CA -1.116 56.349 57.345 0.201 0.000 1.233 40 W CB 0.800 30.380 29.460 0.200 0.000 1.370 40 W HN 0.511 nan 8.180 nan 0.000 0.453 41 N N 7.163 125.921 118.700 0.097 0.000 3.124 41 N HA 0.013 4.752 4.740 -0.001 0.000 0.284 41 N C 0.373 175.653 175.510 -0.383 0.000 1.209 41 N CA -0.043 52.935 53.050 -0.120 0.000 1.149 41 N CB 0.294 38.782 38.487 0.001 0.000 1.434 41 N HN 0.399 nan 8.380 nan 0.000 0.529 42 M N 1.408 120.487 119.600 -0.869 0.000 2.251 42 M HA -0.065 4.415 4.480 -0.001 0.000 0.343 42 M C -0.264 175.747 176.300 -0.482 0.000 1.245 42 M CA 0.887 55.613 55.300 -0.956 0.000 1.061 42 M CB 0.172 32.062 32.600 -1.183 0.000 1.723 42 M HN 0.286 nan 8.290 nan 0.000 0.449 43 Q N 3.873 123.364 119.800 -0.514 0.000 2.462 43 Q HA 0.230 4.569 4.340 -0.001 0.000 0.247 43 Q C -0.558 175.293 176.000 -0.248 0.000 1.044 43 Q CA -0.557 54.929 55.803 -0.530 0.000 0.803 43 Q CB 0.782 28.944 28.738 -0.959 0.000 1.190 43 Q HN 0.571 nan 8.270 nan 0.000 0.507 44 N N 1.233 119.846 118.700 -0.145 0.000 2.365 44 N HA -0.039 4.701 4.740 -0.001 0.000 0.265 44 N C 0.865 176.360 175.510 -0.026 0.000 1.288 44 N CA 1.920 54.942 53.050 -0.046 0.000 0.869 44 N CB 0.590 39.044 38.487 -0.055 0.000 1.071 44 N HN 0.891 nan 8.380 nan 0.000 0.480 45 G N 2.364 111.186 108.800 0.037 0.000 2.176 45 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.253 45 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.253 45 G C -0.093 174.838 174.900 0.051 0.000 0.979 45 G CA 0.262 45.387 45.100 0.041 0.000 0.641 45 G HN 0.622 nan 8.290 nan 0.000 0.530 46 K N -0.023 120.417 120.400 0.068 0.000 2.259 46 K HA 0.631 4.950 4.320 -0.001 0.000 0.249 46 K C 0.048 176.780 176.600 0.220 0.000 0.942 46 K CA -0.938 55.411 56.287 0.104 0.000 0.816 46 K CB 2.808 35.316 32.500 0.013 0.000 1.155 46 K HN 0.004 nan 8.250 nan 0.000 0.428 47 V N 2.263 122.255 119.914 0.130 0.000 2.470 47 V HA 0.230 4.349 4.120 -0.001 0.000 0.276 47 V C 0.700 176.707 176.094 -0.145 0.000 1.040 47 V CA -0.098 62.195 62.300 -0.012 0.000 1.008 47 V CB 0.740 32.560 31.823 -0.005 0.000 0.990 47 V HN 0.941 nan 8.190 nan 0.000 0.477 48 G N 3.520 111.876 108.800 -0.740 0.000 2.667 48 G HA2 0.723 4.683 3.960 -0.001 0.000 0.310 48 G HA3 0.723 4.683 3.960 -0.001 0.000 0.310 48 G C -0.750 173.574 174.900 -0.961 0.000 1.259 48 G CA -0.517 43.872 45.100 -1.184 0.000 1.019 48 G HN 0.572 nan 8.290 nan 0.000 0.496 49 T N -0.187 114.007 114.554 -0.601 0.000 2.921 49 T HA 0.660 5.010 4.350 -0.001 0.000 0.297 49 T C -0.374 174.208 174.700 -0.198 0.000 1.013 49 T CA -0.132 61.789 62.100 -0.298 0.000 0.990 49 T CB 1.647 70.406 68.868 -0.181 0.000 1.023 49 T HN 0.947 nan 8.240 nan 0.000 0.447 50 A N 2.446 125.071 122.820 -0.325 0.000 2.342 50 A HA 0.763 5.082 4.320 -0.001 0.000 0.323 50 A C -1.133 176.287 177.584 -0.273 0.000 1.125 50 A CA -0.572 51.202 52.037 -0.438 0.000 0.785 50 A CB 0.751 19.136 19.000 -1.025 0.000 1.221 50 A HN 0.934 nan 8.150 nan 0.000 0.463 51 H N 1.299 120.238 119.070 -0.219 0.000 2.823 51 H HA 0.642 5.197 4.556 -0.001 0.000 0.332 51 H C -1.564 173.715 175.328 -0.082 0.000 0.980 51 H CA -0.354 55.619 56.048 -0.125 0.000 1.286 51 H CB 0.735 30.441 29.762 -0.094 0.000 1.541 51 H HN 0.494 nan 8.280 nan 0.000 0.521 52 I N 6.670 126.982 120.570 -0.428 0.000 2.441 52 I HA 0.387 4.557 4.170 -0.001 0.000 0.295 52 I C -0.373 175.523 176.117 -0.367 0.000 0.994 52 I CA -0.590 60.559 61.300 -0.252 0.000 1.144 52 I CB 1.506 39.444 38.000 -0.104 0.000 1.314 52 I HN 0.566 nan 8.210 nan 0.000 0.445 53 I N 2.840 123.260 120.570 -0.249 0.000 2.865 53 I HA 0.718 4.888 4.170 -0.001 0.000 0.302 53 I C -1.718 174.210 176.117 -0.315 0.000 1.140 53 I CA -1.033 60.076 61.300 -0.319 0.000 1.021 53 I CB 2.530 40.408 38.000 -0.202 0.000 1.233 53 I HN 0.618 nan 8.210 nan 0.000 0.427 54 Y N 3.557 123.459 120.300 -0.662 0.000 2.565 54 Y HA 0.550 5.099 4.550 -0.001 0.000 0.330 54 Y C -2.041 173.605 175.900 -0.424 0.000 1.150 54 Y CA -0.668 57.088 58.100 -0.574 0.000 1.055 54 Y CB 1.927 39.878 38.460 -0.848 0.000 1.337 54 Y HN 0.969 nan 8.280 nan 0.000 0.457 55 N N 0.344 118.405 118.700 -1.065 0.000 2.367 55 N HA 0.290 5.029 4.740 -0.001 0.000 0.278 55 N C -0.646 174.426 175.510 -0.730 0.000 1.117 55 N CA -0.225 52.456 53.050 -0.615 0.000 0.867 55 N CB 1.782 40.063 38.487 -0.344 0.000 1.649 55 N HN 0.489 nan 8.380 nan 0.000 0.479 56 S N 0.140 115.666 115.700 -0.290 0.000 2.547 56 S HA -0.065 4.405 4.470 -0.001 0.000 0.235 56 S C 1.193 175.709 174.600 -0.139 0.000 0.980 56 S CA 0.688 58.809 58.200 -0.133 0.000 0.941 56 S CB -0.450 62.770 63.200 0.033 0.000 0.763 56 S HN 0.390 nan 8.310 nan 0.000 0.532 57 V N 2.051 121.862 119.914 -0.171 0.000 2.346 57 V HA -0.050 4.070 4.120 -0.001 0.000 0.244 57 V C 2.098 178.109 176.094 -0.139 0.000 1.037 57 V CA 1.786 64.010 62.300 -0.127 0.000 1.029 57 V CB -0.495 31.260 31.823 -0.115 0.000 0.663 57 V HN 0.433 nan 8.190 nan 0.000 0.454 58 D N -0.603 119.680 120.400 -0.194 0.000 2.327 58 D HA 0.057 4.697 4.640 -0.001 0.000 0.205 58 D C 0.788 176.979 176.300 -0.183 0.000 0.989 58 D CA 0.152 54.049 54.000 -0.173 0.000 0.873 58 D CB -0.024 40.667 40.800 -0.181 0.000 0.955 58 D HN 0.366 nan 8.370 nan 0.000 0.515 59 K N 0.350 120.584 120.400 -0.277 0.000 3.257 59 K HA -0.228 4.091 4.320 -0.001 0.000 0.270 59 K C 0.018 176.574 176.600 -0.074 0.000 0.984 59 K CA 0.305 56.493 56.287 -0.164 0.000 0.739 59 K CB -1.086 31.393 32.500 -0.034 0.000 1.351 59 K HN 0.091 nan 8.250 nan 0.000 0.463 60 R N 1.206 121.588 120.500 -0.196 0.000 2.502 60 R HA 0.390 4.730 4.340 -0.001 0.000 0.300 60 R C -1.456 174.889 176.300 0.076 0.000 0.984 60 R CA -0.910 55.167 56.100 -0.037 0.000 0.882 60 R CB 0.994 31.241 30.300 -0.088 0.000 1.180 60 R HN 0.150 nan 8.270 nan 0.000 0.444 61 L N 2.895 124.277 121.223 0.265 0.000 2.282 61 L HA 0.570 4.910 4.340 -0.001 0.000 0.288 61 L C -1.208 175.767 176.870 0.175 0.000 1.033 61 L CA 0.393 55.416 54.840 0.306 0.000 0.807 61 L CB 1.781 44.057 42.059 0.362 0.000 1.209 61 L HN 0.585 nan 8.230 nan 0.000 0.423 62 S N 3.295 119.055 115.700 0.100 0.000 2.570 62 S HA 0.985 5.455 4.470 -0.001 0.000 0.286 62 S C -1.012 173.619 174.600 0.051 0.000 1.099 62 S CA -0.383 57.860 58.200 0.072 0.000 0.913 62 S CB 1.878 65.099 63.200 0.035 0.000 1.085 62 S HN 0.961 nan 8.310 nan 0.000 0.480 63 A N 1.288 124.138 122.820 0.051 0.000 2.549 63 A HA 0.842 5.162 4.320 -0.001 0.000 0.297 63 A C -1.571 176.022 177.584 0.014 0.000 1.061 63 A CA -0.648 51.402 52.037 0.023 0.000 0.690 63 A CB 1.341 20.358 19.000 0.028 0.000 1.287 63 A HN 0.637 nan 8.150 nan 0.000 0.402 64 V N 1.370 121.286 119.914 0.004 0.000 2.686 64 V HA 0.643 4.763 4.120 -0.001 0.000 0.306 64 V C -0.715 175.344 176.094 -0.057 0.000 1.065 64 V CA -0.566 61.732 62.300 -0.003 0.000 0.894 64 V CB 1.733 33.574 31.823 0.030 0.000 1.004 64 V HN 0.784 nan 8.190 nan 0.000 0.424 65 V N 3.482 123.344 119.914 -0.088 0.000 2.656 65 V HA 0.918 5.038 4.120 -0.001 0.000 0.307 65 V C -0.237 175.835 176.094 -0.037 0.000 1.051 65 V CA -0.256 61.959 62.300 -0.142 0.000 0.893 65 V CB 2.161 33.758 31.823 -0.377 0.000 0.999 65 V HN 1.113 nan 8.190 nan 0.000 0.426 66 S N 3.317 118.966 115.700 -0.085 0.000 2.587 66 S HA 0.804 5.273 4.470 -0.001 0.000 0.269 66 S C -1.749 172.752 174.600 -0.165 0.000 1.154 66 S CA -0.853 57.343 58.200 -0.006 0.000 0.824 66 S CB 1.548 64.764 63.200 0.026 0.000 1.118 66 S HN 0.421 nan 8.310 nan 0.000 0.462 67 Y N 0.193 120.542 120.300 0.081 0.000 2.524 67 Y HA 0.663 5.212 4.550 -0.001 0.000 0.344 67 Y C -2.514 173.397 175.900 0.019 0.000 1.012 67 Y CA -2.123 55.998 58.100 0.034 0.000 1.068 67 Y CB 1.351 39.847 38.460 0.060 0.000 1.249 67 Y HN 0.483 nan 8.280 nan 0.000 0.468 68 P HA 0.021 nan 4.420 nan 0.000 0.268 68 P C -0.798 176.555 177.300 0.089 0.000 1.208 68 P CA 0.268 63.421 63.100 0.088 0.000 0.777 68 P CB 0.256 31.994 31.700 0.064 0.000 0.875 69 N N -0.923 117.811 118.700 0.058 0.000 2.714 69 N HA -0.073 4.666 4.740 -0.001 0.000 0.252 69 N C -0.572 174.971 175.510 0.056 0.000 1.014 69 N CA 0.491 53.568 53.050 0.044 0.000 0.735 69 N CB -1.108 37.397 38.487 0.029 0.000 0.924 69 N HN 0.613 nan 8.380 nan 0.000 0.540 70 A N -0.346 122.522 122.820 0.080 0.000 2.608 70 A HA 0.460 4.779 4.320 -0.001 0.000 0.292 70 A C -1.317 176.332 177.584 0.110 0.000 1.066 70 A CA -0.819 51.277 52.037 0.098 0.000 0.676 70 A CB 1.285 20.372 19.000 0.145 0.000 1.277 70 A HN 0.086 nan 8.150 nan 0.000 0.413 71 D N 1.701 122.164 120.400 0.105 0.000 2.372 71 D HA 0.423 5.062 4.640 -0.001 0.000 0.243 71 D C 0.624 177.013 176.300 0.149 0.000 1.121 71 D CA 0.787 54.848 54.000 0.102 0.000 0.898 71 D CB 1.282 42.132 40.800 0.084 0.000 1.202 71 D HN 0.643 nan 8.370 nan 0.000 0.428 72 S N -0.133 115.638 115.700 0.119 0.000 2.617 72 S HA 0.715 5.185 4.470 -0.001 0.000 0.283 72 S C -0.289 174.391 174.600 0.133 0.000 1.189 72 S CA -1.019 57.258 58.200 0.129 0.000 1.036 72 S CB 1.925 65.166 63.200 0.069 0.000 1.014 72 S HN 0.475 nan 8.310 nan 0.000 0.522 73 A N 1.658 124.567 122.820 0.147 0.000 2.306 73 A HA 0.737 5.056 4.320 -0.001 0.000 0.314 73 A C 0.035 177.661 177.584 0.070 0.000 1.164 73 A CA -0.624 51.498 52.037 0.140 0.000 0.822 73 A CB 0.666 19.788 19.000 0.204 0.000 1.130 73 A HN 0.802 nan 8.150 nan 0.000 0.496 74 T N 0.949 115.548 114.554 0.075 0.000 2.893 74 T HA 0.599 4.949 4.350 -0.001 0.000 0.293 74 T C -1.291 173.452 174.700 0.071 0.000 1.027 74 T CA -0.385 61.749 62.100 0.058 0.000 0.988 74 T CB 1.546 70.446 68.868 0.053 0.000 1.043 74 T HN 0.972 nan 8.240 nan 0.000 0.461 75 V N 1.932 121.887 119.914 0.069 0.000 2.851 75 V HA 0.853 4.973 4.120 -0.001 0.000 0.307 75 V C -1.154 175.000 176.094 0.100 0.000 1.129 75 V CA -0.252 62.101 62.300 0.090 0.000 0.932 75 V CB 2.356 34.235 31.823 0.093 0.000 1.024 75 V HN 0.894 nan 8.190 nan 0.000 0.426 76 S N 4.656 120.431 115.700 0.124 0.000 2.564 76 S HA 0.859 5.329 4.470 -0.001 0.000 0.274 76 S C -2.086 172.657 174.600 0.237 0.000 1.124 76 S CA -0.393 57.893 58.200 0.144 0.000 0.869 76 S CB 1.803 65.056 63.200 0.089 0.000 1.105 76 S HN 1.028 nan 8.310 nan 0.000 0.472 77 Y N 1.727 122.069 120.300 0.070 0.000 2.482 77 Y HA 0.359 4.909 4.550 -0.001 0.000 0.334 77 Y C -1.527 174.421 175.900 0.080 0.000 1.091 77 Y CA -0.907 57.236 58.100 0.072 0.000 1.027 77 Y CB 1.450 39.960 38.460 0.082 0.000 1.306 77 Y HN 0.624 nan 8.280 nan 0.000 0.446 78 D N 5.059 125.126 120.400 -0.555 0.000 2.325 78 D HA 0.367 5.006 4.640 -0.001 0.000 0.251 78 D C -1.086 174.923 176.300 -0.485 0.000 1.196 78 D CA 0.391 54.156 54.000 -0.392 0.000 0.866 78 D CB 1.926 42.537 40.800 -0.315 0.000 1.101 78 D HN 0.326 nan 8.370 nan 0.000 0.476 79 V N 2.723 122.578 119.914 -0.097 0.000 2.752 79 V HA 0.095 4.215 4.120 -0.001 0.000 0.302 79 V C -1.502 174.665 176.094 0.121 0.000 1.133 79 V CA -0.846 61.472 62.300 0.030 0.000 0.919 79 V CB 2.377 34.325 31.823 0.208 0.000 1.026 79 V HN 0.316 nan 8.190 nan 0.000 0.429 80 D N 5.546 125.975 120.400 0.048 0.000 2.422 80 D HA 0.284 4.923 4.640 -0.001 0.000 0.227 80 D C 1.233 177.517 176.300 -0.027 0.000 1.190 80 D CA -0.074 53.947 54.000 0.034 0.000 0.905 80 D CB 1.061 41.839 40.800 -0.037 0.000 1.034 80 D HN 0.596 nan 8.370 nan 0.000 0.507 81 L N 2.385 123.593 121.223 -0.024 0.000 2.349 81 L HA -0.150 4.190 4.340 -0.001 0.000 0.220 81 L C 1.248 177.926 176.870 -0.319 0.000 1.130 81 L CA 0.650 55.418 54.840 -0.121 0.000 0.791 81 L CB -0.128 41.828 42.059 -0.173 0.000 0.918 81 L HN 0.307 nan 8.230 nan 0.000 0.444 82 D N 0.087 120.144 120.400 -0.573 0.000 2.178 82 D HA -0.144 4.495 4.640 -0.001 0.000 0.201 82 D C 1.587 177.452 176.300 -0.726 0.000 0.980 82 D CA 1.015 54.239 54.000 -1.292 0.000 0.842 82 D CB -0.215 39.953 40.800 -1.053 0.000 0.948 82 D HN 0.341 nan 8.370 nan 0.000 0.472 83 N N -0.192 118.311 118.700 -0.328 0.000 2.336 83 N HA 0.025 4.764 4.740 -0.001 0.000 0.189 83 N C 1.190 176.681 175.510 -0.033 0.000 1.113 83 N CA 0.105 53.072 53.050 -0.139 0.000 0.858 83 N CB 1.380 39.814 38.487 -0.089 0.000 0.970 83 N HN 0.126 nan 8.380 nan 0.000 0.471 84 V N -0.087 119.816 119.914 -0.017 0.000 3.013 84 V HA 0.251 4.370 4.120 -0.001 0.000 0.238 84 V C 0.809 176.974 176.094 0.118 0.000 1.161 84 V CA 0.455 62.789 62.300 0.058 0.000 1.170 84 V CB 0.548 32.409 31.823 0.064 0.000 0.917 84 V HN 0.006 nan 8.190 nan 0.000 0.478 85 L N 0.849 122.176 121.223 0.173 0.000 2.334 85 L HA 0.503 4.843 4.340 -0.001 0.000 0.270 85 L C -2.499 174.646 176.870 0.459 0.000 1.018 85 L CA -1.824 53.175 54.840 0.266 0.000 0.811 85 L CB 1.344 43.553 42.059 0.251 0.000 1.271 85 L HN 0.056 nan 8.230 nan 0.000 0.443 86 P HA 0.089 nan 4.420 nan 0.000 0.274 86 P C 0.229 177.585 177.300 0.095 0.000 1.256 86 P CA -0.452 62.804 63.100 0.260 0.000 0.795 86 P CB 0.699 32.487 31.700 0.147 0.000 1.038 87 E N -0.293 119.732 120.200 -0.292 0.000 2.085 87 E HA -0.152 4.198 4.350 -0.001 0.000 0.194 87 E C -0.396 175.913 176.600 -0.485 0.000 0.994 87 E CA 1.117 56.992 56.400 -0.874 0.000 0.801 87 E CB 0.014 29.263 29.700 -0.751 0.000 0.743 87 E HN 0.378 nan 8.360 nan 0.000 0.453 88 W N 0.220 121.407 121.300 -0.188 0.000 2.529 88 W HA 0.394 5.053 4.660 -0.001 0.000 0.321 88 W C -0.393 176.090 176.519 -0.059 0.000 1.047 88 W CA -0.814 56.462 57.345 -0.116 0.000 1.216 88 W CB 1.433 30.791 29.460 -0.169 0.000 1.357 88 W HN -0.185 nan 8.180 nan 0.000 0.489 89 V N 0.157 120.178 119.914 0.178 0.000 3.103 89 V HA 0.689 4.809 4.120 -0.001 0.000 0.311 89 V C -0.882 175.241 176.094 0.049 0.000 1.322 89 V CA -1.791 60.559 62.300 0.083 0.000 1.063 89 V CB 2.175 34.013 31.823 0.024 0.000 1.090 89 V HN 0.520 nan 8.190 nan 0.000 0.462 90 R N 0.030 120.508 120.500 -0.036 0.000 2.686 90 R HA 0.810 5.150 4.340 -0.001 0.000 0.283 90 R C -1.273 174.883 176.300 -0.241 0.000 0.978 90 R CA -0.523 55.527 56.100 -0.084 0.000 0.897 90 R CB 2.339 32.594 30.300 -0.075 0.000 1.192 90 R HN 0.991 nan 8.270 nan 0.000 0.457 91 V N -0.700 119.044 119.914 -0.283 0.000 2.769 91 V HA 1.022 5.142 4.120 -0.001 0.000 0.312 91 V C 0.118 175.970 176.094 -0.403 0.000 1.058 91 V CA -0.405 61.601 62.300 -0.490 0.000 0.952 91 V CB 1.630 33.142 31.823 -0.519 0.000 1.019 91 V HN 0.923 nan 8.190 nan 0.000 0.445 92 G N 1.933 110.180 108.800 -0.922 0.000 2.554 92 G HA2 0.612 4.572 3.960 -0.001 0.000 0.306 92 G HA3 0.612 4.572 3.960 -0.001 0.000 0.306 92 G C -1.983 172.422 174.900 -0.825 0.000 1.320 92 G CA -1.002 43.676 45.100 -0.703 0.000 0.800 92 G HN 0.847 nan 8.290 nan 0.000 0.481 93 L N 0.444 121.380 121.223 -0.477 0.000 2.362 93 L HA 0.781 5.121 4.340 -0.001 0.000 0.271 93 L C -0.026 176.839 176.870 -0.009 0.000 1.002 93 L CA -0.826 53.797 54.840 -0.361 0.000 0.818 93 L CB 2.223 43.836 42.059 -0.742 0.000 1.298 93 L HN 0.563 nan 8.230 nan 0.000 0.420 94 S N 1.316 117.003 115.700 -0.022 0.000 2.570 94 S HA 0.961 5.430 4.470 -0.001 0.000 0.286 94 S C -1.286 173.239 174.600 -0.124 0.000 1.099 94 S CA -0.226 57.910 58.200 -0.106 0.000 0.913 94 S CB 2.024 65.046 63.200 -0.297 0.000 1.085 94 S HN 0.783 nan 8.310 nan 0.000 0.480 95 A N 1.634 124.385 122.820 -0.115 0.000 2.612 95 A HA 0.887 5.206 4.320 -0.001 0.000 0.293 95 A C -0.840 176.706 177.584 -0.064 0.000 1.075 95 A CA -0.333 51.658 52.037 -0.075 0.000 0.680 95 A CB 1.214 20.178 19.000 -0.060 0.000 1.279 95 A HN 1.671 nan 8.150 nan 0.000 0.411 96 S N -0.676 115.003 115.700 -0.034 0.000 2.615 96 S HA 0.913 5.383 4.470 -0.001 0.000 0.269 96 S C -0.562 174.033 174.600 -0.008 0.000 1.161 96 S CA 0.069 58.250 58.200 -0.031 0.000 0.817 96 S CB 1.398 64.572 63.200 -0.042 0.000 1.131 96 S HN 2.224 nan 8.310 nan 0.000 0.467 97 T N -1.937 112.606 114.554 -0.018 0.000 2.883 97 T HA 0.908 5.257 4.350 -0.001 0.000 0.296 97 T C 0.365 175.035 174.700 -0.050 0.000 1.117 97 T CA -0.242 61.851 62.100 -0.013 0.000 1.006 97 T CB 1.295 70.165 68.868 0.003 0.000 1.191 97 T HN 1.330 nan 8.240 nan 0.000 0.508 98 G N 0.022 108.772 108.800 -0.083 0.000 3.259 98 G HA2 0.452 4.412 3.960 -0.001 0.000 0.193 98 G HA3 0.452 4.412 3.960 -0.001 0.000 0.193 98 G C 0.474 175.261 174.900 -0.188 0.000 1.457 98 G CA -0.072 44.944 45.100 -0.140 0.000 0.771 98 G HN 0.740 nan 8.290 nan 0.000 0.765 99 L N -0.445 120.579 121.223 -0.332 0.000 2.093 99 L HA 0.338 4.678 4.340 -0.001 0.000 0.208 99 L C 0.226 176.811 176.870 -0.474 0.000 1.085 99 L CA 0.770 55.329 54.840 -0.469 0.000 0.755 99 L CB -0.715 40.910 42.059 -0.724 0.000 0.904 99 L HN 0.280 nan 8.230 nan 0.000 0.435 100 Y N 0.928 121.167 120.300 -0.103 0.000 2.419 100 Y HA 0.535 5.085 4.550 -0.001 0.000 0.328 100 Y C 0.492 176.379 175.900 -0.023 0.000 1.162 100 Y CA -1.480 56.597 58.100 -0.038 0.000 1.174 100 Y CB 0.811 39.266 38.460 -0.007 0.000 1.228 100 Y HN 0.007 nan 8.280 nan 0.000 0.473 101 K N 0.943 121.460 120.400 0.195 0.000 2.331 101 K HA 0.771 5.091 4.320 -0.001 0.000 0.238 101 K C -1.238 175.431 176.600 0.114 0.000 1.058 101 K CA -0.880 55.475 56.287 0.114 0.000 0.871 101 K CB 2.846 35.390 32.500 0.074 0.000 1.292 101 K HN 0.860 nan 8.250 nan 0.000 0.470 102 E N -0.845 119.410 120.200 0.091 0.000 2.389 102 E HA 0.134 4.483 4.350 -0.001 0.000 0.281 102 E C -1.385 175.266 176.600 0.085 0.000 1.111 102 E CA -0.839 55.617 56.400 0.095 0.000 0.869 102 E CB 0.795 30.565 29.700 0.117 0.000 1.259 102 E HN 0.678 nan 8.360 nan 0.000 0.434 103 T N -0.075 114.535 114.554 0.092 0.000 2.910 103 T HA 0.437 4.787 4.350 -0.001 0.000 0.293 103 T C -0.119 174.647 174.700 0.110 0.000 1.015 103 T CA -0.614 61.537 62.100 0.085 0.000 1.094 103 T CB 0.338 69.257 68.868 0.085 0.000 0.968 103 T HN 0.509 nan 8.240 nan 0.000 0.521 104 N N 1.109 119.860 118.700 0.085 0.000 2.757 104 N HA 0.260 4.999 4.740 -0.001 0.000 0.296 104 N C -1.036 174.522 175.510 0.079 0.000 1.874 104 N CA -0.560 52.546 53.050 0.093 0.000 0.885 104 N CB 0.967 39.477 38.487 0.039 0.000 1.242 104 N HN 0.605 nan 8.380 nan 0.000 0.488 105 T N 1.118 115.748 114.554 0.127 0.000 2.832 105 T HA 0.282 4.632 4.350 -0.001 0.000 0.296 105 T C 0.226 175.026 174.700 0.166 0.000 0.968 105 T CA -0.117 62.047 62.100 0.107 0.000 1.107 105 T CB 1.044 69.981 68.868 0.114 0.000 0.916 105 T HN 0.099 nan 8.240 nan 0.000 0.517 106 I N 4.469 125.089 120.570 0.083 0.000 2.339 106 I HA 0.223 4.393 4.170 -0.001 0.000 0.290 106 I C 0.395 176.649 176.117 0.229 0.000 0.994 106 I CA -0.692 60.706 61.300 0.163 0.000 1.191 106 I CB 1.385 39.380 38.000 -0.008 0.000 1.343 106 I HN 0.544 nan 8.210 nan 0.000 0.458 107 L N 4.636 126.064 121.223 0.342 0.000 2.477 107 L HA 0.135 4.474 4.340 -0.001 0.000 0.220 107 L C 0.798 177.976 176.870 0.513 0.000 1.106 107 L CA 0.564 55.629 54.840 0.374 0.000 0.851 107 L CB -0.289 41.915 42.059 0.242 0.000 0.994 107 L HN 0.776 nan 8.230 nan 0.000 0.462 108 S N -2.827 113.223 115.700 0.583 0.000 2.578 108 S HA 0.565 5.034 4.470 -0.001 0.000 0.272 108 S C -2.111 172.941 174.600 0.753 0.000 1.145 108 S CA -0.800 57.739 58.200 0.566 0.000 0.835 108 S CB 1.607 65.015 63.200 0.346 0.000 1.104 108 S HN 0.086 nan 8.310 nan 0.000 0.458 109 W N 2.053 123.655 121.300 0.504 0.000 3.707 109 W HA 0.684 5.344 4.660 -0.001 0.000 0.294 109 W C -1.591 175.164 176.519 0.393 0.000 1.248 109 W CA 0.005 57.676 57.345 0.544 0.000 1.217 109 W CB 1.398 31.289 29.460 0.718 0.000 1.306 109 W HN 1.452 nan 8.180 nan 0.000 0.532 110 S N 4.384 120.226 115.700 0.236 0.000 2.564 110 S HA 0.881 5.351 4.470 -0.001 0.000 0.274 110 S C -1.720 172.610 174.600 -0.451 0.000 1.124 110 S CA -0.673 57.347 58.200 -0.301 0.000 0.869 110 S CB 2.629 65.768 63.200 -0.103 0.000 1.105 110 S HN 0.773 nan 8.310 nan 0.000 0.472 111 F N 0.705 119.950 119.950 -1.176 0.000 2.608 111 F HA 0.701 5.227 4.527 -0.001 0.000 0.309 111 F C -1.306 174.122 175.800 -0.619 0.000 1.103 111 F CA 0.023 57.487 58.000 -0.893 0.000 0.954 111 F CB 2.193 40.409 39.000 -1.308 0.000 1.267 111 F HN 0.765 nan 8.300 nan 0.000 0.444 112 T N 3.490 117.448 114.554 -0.994 0.000 2.921 112 T HA 0.537 4.887 4.350 -0.001 0.000 0.297 112 T C -1.451 172.838 174.700 -0.684 0.000 1.013 112 T CA -0.780 61.000 62.100 -0.533 0.000 0.990 112 T CB 1.573 70.311 68.868 -0.217 0.000 1.023 112 T HN 0.602 nan 8.240 nan 0.000 0.447 113 S N 2.705 118.212 115.700 -0.322 0.000 2.557 113 S HA 0.695 5.165 4.470 -0.001 0.000 0.291 113 S C -1.418 173.181 174.600 -0.002 0.000 1.116 113 S CA -0.785 57.359 58.200 -0.095 0.000 0.992 113 S CB 0.718 64.006 63.200 0.146 0.000 1.028 113 S HN 0.589 nan 8.310 nan 0.000 0.484 114 K N 3.429 123.838 120.400 0.015 0.000 2.427 114 K HA 0.568 4.888 4.320 -0.001 0.000 0.252 114 K C -1.538 175.069 176.600 0.012 0.000 0.931 114 K CA -0.665 55.627 56.287 0.008 0.000 0.793 114 K CB 2.017 34.508 32.500 -0.015 0.000 1.211 114 K HN 0.548 nan 8.250 nan 0.000 0.426 115 L N 2.911 124.131 121.223 -0.006 0.000 2.372 115 L HA 0.410 4.750 4.340 -0.001 0.000 0.274 115 L C -0.866 175.995 176.870 -0.014 0.000 0.988 115 L CA -0.676 54.145 54.840 -0.032 0.000 0.833 115 L CB 1.819 43.810 42.059 -0.114 0.000 1.236 115 L HN 0.484 nan 8.230 nan 0.000 0.410 116 K N 2.426 122.822 120.400 -0.007 0.000 2.265 116 K HA 0.503 4.823 4.320 -0.001 0.000 0.267 116 K C -0.490 176.113 176.600 0.005 0.000 0.994 116 K CA -0.279 56.011 56.287 0.004 0.000 0.860 116 K CB 1.600 34.099 32.500 -0.003 0.000 1.099 116 K HN 0.543 nan 8.250 nan 0.000 0.448 117 S N 2.415 118.124 115.700 0.015 0.000 2.495 117 S HA 0.198 4.668 4.470 -0.001 0.000 0.273 117 S C -0.135 174.479 174.600 0.023 0.000 1.156 117 S CA -0.732 57.479 58.200 0.019 0.000 1.032 117 S CB 0.335 63.550 63.200 0.024 0.000 1.160 117 S HN 0.703 nan 8.310 nan 0.000 0.489 118 N N 0.856 119.572 118.700 0.027 0.000 3.271 118 N HA 0.415 5.154 4.740 -0.001 0.000 0.303 118 N C -1.619 173.907 175.510 0.027 0.000 1.415 118 N CA -0.123 52.942 53.050 0.025 0.000 1.159 118 N CB 0.542 39.044 38.487 0.025 0.000 1.432 118 N HN 0.174 nan 8.380 nan 0.000 0.521 119 S N -0.696 115.022 115.700 0.030 0.000 2.560 119 S HA 0.171 4.640 4.470 -0.001 0.000 0.283 119 S C -0.514 174.112 174.600 0.043 0.000 1.141 119 S CA -1.165 57.055 58.200 0.033 0.000 0.902 119 S CB 1.043 64.264 63.200 0.035 0.000 1.104 119 S HN 0.387 nan 8.310 nan 0.000 0.454 120 T N 1.773 116.354 114.554 0.045 0.000 2.849 120 T HA 0.091 4.441 4.350 -0.001 0.000 0.289 120 T C 0.750 175.528 174.700 0.131 0.000 1.010 120 T CA 0.568 62.706 62.100 0.065 0.000 1.161 120 T CB -0.247 68.655 68.868 0.057 0.000 0.989 120 T HN 0.930 nan 8.240 nan 0.000 0.523 121 H N 0.497 119.566 119.070 -0.002 0.000 3.100 121 H HA -0.181 4.374 4.556 -0.001 0.000 0.271 121 H C 0.128 175.456 175.328 0.000 0.000 1.116 121 H CA 1.462 57.508 56.048 -0.003 0.000 1.177 121 H CB -1.326 28.434 29.762 -0.004 0.000 1.294 121 H HN 0.920 nan 8.280 nan 0.000 0.334 122 E N 1.549 121.840 120.200 0.152 0.000 1.775 122 E HA 0.097 4.447 4.350 -0.001 0.000 0.266 122 E C -0.145 176.507 176.600 0.088 0.000 1.191 122 E CA 0.230 56.686 56.400 0.093 0.000 1.048 122 E CB 0.188 29.923 29.700 0.058 0.000 1.081 122 E HN 0.247 nan 8.360 nan 0.000 0.434 123 T N 2.555 117.180 114.554 0.118 0.000 2.792 123 T HA 0.300 4.649 4.350 -0.001 0.000 0.280 123 T C -0.223 174.516 174.700 0.065 0.000 0.990 123 T CA -0.850 61.303 62.100 0.088 0.000 0.960 123 T CB 0.905 69.847 68.868 0.122 0.000 0.939 123 T HN 0.154 nan 8.240 nan 0.000 0.439 124 N N 1.643 120.369 118.700 0.044 0.000 2.399 124 N HA 0.792 5.531 4.740 -0.001 0.000 0.295 124 N C -0.857 174.683 175.510 0.050 0.000 1.048 124 N CA -0.435 52.647 53.050 0.053 0.000 0.886 124 N CB 1.679 40.200 38.487 0.057 0.000 1.185 124 N HN 0.846 nan 8.380 nan 0.000 0.487 125 A N 1.019 123.879 122.820 0.066 0.000 2.587 125 A HA 0.776 5.095 4.320 -0.001 0.000 0.293 125 A C -1.861 175.784 177.584 0.101 0.000 1.087 125 A CA -0.499 51.577 52.037 0.065 0.000 0.692 125 A CB 1.219 20.242 19.000 0.038 0.000 1.291 125 A HN 0.535 nan 8.150 nan 0.000 0.407 126 L N 0.898 122.190 121.223 0.115 0.000 2.431 126 L HA 0.873 5.213 4.340 -0.001 0.000 0.266 126 L C -1.124 175.824 176.870 0.130 0.000 0.978 126 L CA -0.060 54.878 54.840 0.162 0.000 0.822 126 L CB 2.140 44.346 42.059 0.246 0.000 1.310 126 L HN 1.038 nan 8.230 nan 0.000 0.409 127 H N 3.894 122.951 119.070 -0.021 0.000 3.026 127 H HA 0.670 5.225 4.556 -0.001 0.000 0.352 127 H C -1.996 173.231 175.328 -0.168 0.000 1.090 127 H CA -0.611 55.336 56.048 -0.168 0.000 1.268 127 H CB 1.291 30.957 29.762 -0.160 0.000 1.816 127 H HN 0.555 nan 8.280 nan 0.000 0.518 128 F N 3.324 122.652 119.950 -1.037 0.000 2.588 128 F HA 0.652 5.178 4.527 -0.001 0.000 0.310 128 F C -1.632 173.462 175.800 -1.176 0.000 1.082 128 F CA -1.349 55.998 58.000 -1.089 0.000 0.929 128 F CB 1.863 40.127 39.000 -1.227 0.000 1.254 128 F HN 0.606 nan 8.300 nan 0.000 0.455 129 M N 4.076 123.219 119.600 -0.761 0.000 2.224 129 M HA 0.610 5.090 4.480 -0.001 0.000 0.281 129 M C -2.545 173.482 176.300 -0.454 0.000 1.025 129 M CA -0.304 54.692 55.300 -0.507 0.000 0.954 129 M CB 1.548 33.996 32.600 -0.252 0.000 1.639 129 M HN 0.649 nan 8.290 nan 0.000 0.461 130 F N 4.018 123.951 119.950 -0.028 0.000 2.427 130 F HA 0.463 4.989 4.527 -0.001 0.000 0.348 130 F C 0.733 176.418 175.800 -0.191 0.000 1.125 130 F CA -0.603 57.272 58.000 -0.208 0.000 0.989 130 F CB 1.119 39.859 39.000 -0.433 0.000 1.165 130 F HN 0.625 nan 8.300 nan 0.000 0.442 131 N N 1.740 120.441 118.700 0.002 0.000 2.197 131 N HA 0.021 4.761 4.740 -0.001 0.000 0.201 131 N C -0.426 175.095 175.510 0.019 0.000 1.148 131 N CA 0.263 53.340 53.050 0.045 0.000 0.883 131 N CB 0.864 39.383 38.487 0.054 0.000 1.012 131 N HN 0.681 nan 8.380 nan 0.000 0.507 132 Q N -0.211 119.530 119.800 -0.099 0.000 2.295 132 Q HA 0.345 4.684 4.340 -0.001 0.000 0.268 132 Q C -1.943 173.951 176.000 -0.177 0.000 1.010 132 Q CA -0.454 55.333 55.803 -0.027 0.000 0.856 132 Q CB 1.161 29.924 28.738 0.041 0.000 1.349 132 Q HN -0.127 nan 8.270 nan 0.000 0.412 133 F N 1.741 121.756 119.950 0.109 0.000 2.458 133 F HA 0.554 5.080 4.527 -0.001 0.000 0.336 133 F C 0.550 176.373 175.800 0.039 0.000 1.114 133 F CA -0.489 57.539 58.000 0.047 0.000 0.987 133 F CB 2.054 41.057 39.000 0.006 0.000 1.130 133 F HN 0.606 nan 8.300 nan 0.000 0.458 134 S N 1.882 117.690 115.700 0.180 0.000 2.707 134 S HA 0.343 4.813 4.470 -0.001 0.000 0.276 134 S C 1.035 175.692 174.600 0.095 0.000 1.179 134 S CA -0.855 57.414 58.200 0.115 0.000 0.992 134 S CB 1.563 64.809 63.200 0.078 0.000 1.030 134 S HN 0.766 nan 8.310 nan 0.000 0.554 135 K N -0.297 120.141 120.400 0.063 0.000 2.148 135 K HA -0.073 4.246 4.320 -0.001 0.000 0.204 135 K C -0.220 176.396 176.600 0.028 0.000 1.050 135 K CA 1.443 57.755 56.287 0.041 0.000 0.942 135 K CB -0.135 32.383 32.500 0.031 0.000 0.724 135 K HN 0.694 nan 8.250 nan 0.000 0.446 136 D N 0.686 121.102 120.400 0.027 0.000 2.483 136 D HA 0.047 4.687 4.640 -0.001 0.000 0.281 136 D C -1.326 174.982 176.300 0.012 0.000 1.174 136 D CA -0.313 53.693 54.000 0.011 0.000 0.938 136 D CB 0.859 41.660 40.800 0.003 0.000 1.002 136 D HN -0.118 nan 8.370 nan 0.000 0.501 137 Q N 2.484 122.294 119.800 0.017 0.000 2.844 137 Q HA 0.155 4.494 4.340 -0.001 0.000 0.235 137 Q C 0.840 176.825 176.000 -0.024 0.000 1.336 137 Q CA 0.044 55.856 55.803 0.017 0.000 1.026 137 Q CB 0.316 29.075 28.738 0.034 0.000 1.513 137 Q HN 0.270 nan 8.270 nan 0.000 0.577 138 K N 0.732 121.100 120.400 -0.053 0.000 2.360 138 K HA -0.146 4.173 4.320 -0.001 0.000 0.201 138 K C 0.204 176.661 176.600 -0.238 0.000 1.046 138 K CA 1.309 57.515 56.287 -0.135 0.000 0.940 138 K CB 0.305 32.714 32.500 -0.152 0.000 0.748 138 K HN 0.562 nan 8.250 nan 0.000 0.465 139 D N -0.179 120.136 120.400 -0.142 0.000 2.342 139 D HA 0.034 4.674 4.640 -0.001 0.000 0.221 139 D C 0.207 176.427 176.300 -0.132 0.000 1.101 139 D CA 0.069 53.949 54.000 -0.200 0.000 0.837 139 D CB 0.047 40.806 40.800 -0.068 0.000 0.938 139 D HN 0.029 nan 8.370 nan 0.000 0.508 140 L N 0.400 121.601 121.223 -0.036 0.000 2.362 140 L HA 0.485 4.824 4.340 -0.001 0.000 0.271 140 L C -0.408 176.498 176.870 0.060 0.000 1.002 140 L CA -1.068 53.782 54.840 0.017 0.000 0.818 140 L CB 2.660 44.719 42.059 0.000 0.000 1.298 140 L HN -0.182 nan 8.230 nan 0.000 0.420 141 I N 4.154 124.761 120.570 0.061 0.000 2.330 141 I HA 0.289 4.458 4.170 -0.001 0.000 0.286 141 I C -0.397 175.731 176.117 0.018 0.000 1.025 141 I CA -0.343 60.985 61.300 0.047 0.000 1.197 141 I CB 1.047 39.043 38.000 -0.007 0.000 1.358 141 I HN 0.318 nan 8.210 nan 0.000 0.467 142 L N 7.103 128.329 121.223 0.005 0.000 2.305 142 L HA 0.409 4.748 4.340 -0.001 0.000 0.281 142 L C -0.065 176.793 176.870 -0.020 0.000 1.085 142 L CA -0.311 54.520 54.840 -0.015 0.000 0.813 142 L CB 0.781 42.824 42.059 -0.027 0.000 1.157 142 L HN 0.571 nan 8.230 nan 0.000 0.436 143 Q N 1.445 121.229 119.800 -0.028 0.000 2.413 143 Q HA 0.624 4.964 4.340 -0.001 0.000 0.276 143 Q C 0.413 176.385 176.000 -0.047 0.000 1.099 143 Q CA -0.256 55.525 55.803 -0.036 0.000 0.814 143 Q CB 2.489 31.205 28.738 -0.037 0.000 1.379 143 Q HN 0.810 nan 8.270 nan 0.000 0.436 144 G N 1.784 110.555 108.800 -0.049 0.000 2.550 144 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.277 144 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.277 144 G C -0.153 174.720 174.900 -0.045 0.000 1.190 144 G CA 0.315 45.384 45.100 -0.052 0.000 0.971 144 G HN 0.757 nan 8.290 nan 0.000 0.559 145 D N 1.939 122.310 120.400 -0.047 0.000 2.328 145 D HA 0.426 5.065 4.640 -0.001 0.000 0.221 145 D C 1.368 177.641 176.300 -0.045 0.000 1.072 145 D CA 0.824 54.799 54.000 -0.041 0.000 0.850 145 D CB -0.111 40.667 40.800 -0.037 0.000 0.922 145 D HN 0.859 nan 8.370 nan 0.000 0.516 146 A N 1.245 124.032 122.820 -0.055 0.000 2.511 146 A HA 0.412 4.732 4.320 -0.001 0.000 0.242 146 A C 0.785 178.331 177.584 -0.063 0.000 1.069 146 A CA 0.170 52.165 52.037 -0.069 0.000 0.763 146 A CB 0.072 19.023 19.000 -0.081 0.000 1.001 146 A HN 0.170 nan 8.150 nan 0.000 0.498 147 T N -0.613 113.897 114.554 -0.073 0.000 2.883 147 T HA 0.786 5.136 4.350 -0.001 0.000 0.301 147 T C -0.272 174.381 174.700 -0.078 0.000 1.158 147 T CA -0.080 61.986 62.100 -0.058 0.000 1.007 147 T CB 1.530 70.377 68.868 -0.035 0.000 1.186 147 T HN 1.216 nan 8.240 nan 0.000 0.499 148 T N -2.410 112.113 114.554 -0.050 0.000 2.910 148 T HA 0.795 5.145 4.350 -0.001 0.000 0.287 148 T C 1.144 175.856 174.700 0.020 0.000 1.050 148 T CA -0.065 62.014 62.100 -0.035 0.000 1.011 148 T CB 1.172 70.043 68.868 0.006 0.000 1.195 148 T HN 2.106 nan 8.240 nan 0.000 0.540 149 G N 0.462 109.302 108.800 0.066 0.000 2.317 149 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.227 149 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.227 149 G C 0.430 175.367 174.900 0.062 0.000 1.042 149 G CA 0.024 45.166 45.100 0.070 0.000 0.623 149 G HN 1.183 nan 8.290 nan 0.000 0.509 150 T N 2.818 117.398 114.554 0.044 0.000 3.058 150 T HA 0.410 4.760 4.350 -0.001 0.000 0.249 150 T C 0.512 175.248 174.700 0.061 0.000 0.949 150 T CA 1.002 63.127 62.100 0.042 0.000 1.204 150 T CB -0.130 68.754 68.868 0.027 0.000 0.963 150 T HN 0.546 nan 8.240 nan 0.000 0.634 151 D N 1.653 122.093 120.400 0.066 0.000 3.091 151 D HA -0.168 4.471 4.640 -0.001 0.000 0.216 151 D C 1.210 177.573 176.300 0.105 0.000 1.129 151 D CA 1.388 55.434 54.000 0.076 0.000 0.913 151 D CB -1.482 39.361 40.800 0.071 0.000 1.101 151 D HN 1.003 nan 8.370 nan 0.000 0.426 152 G N -0.570 108.303 108.800 0.123 0.000 2.143 152 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.248 152 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.248 152 G C 0.193 175.265 174.900 0.287 0.000 0.991 152 G CA 0.468 45.676 45.100 0.179 0.000 0.689 152 G HN 0.445 nan 8.290 nan 0.000 0.522 153 N N -0.813 118.013 118.700 0.210 0.000 2.525 153 N HA 0.706 5.445 4.740 -0.001 0.000 0.288 153 N C -0.643 174.829 175.510 -0.063 0.000 1.242 153 N CA -0.665 52.495 53.050 0.183 0.000 0.905 153 N CB 1.600 40.156 38.487 0.115 0.000 1.258 153 N HN 0.302 nan 8.380 nan 0.000 0.551 154 L N 1.146 122.156 121.223 -0.355 0.000 2.294 154 L HA 0.351 4.690 4.340 -0.001 0.000 0.283 154 L C -0.660 176.062 176.870 -0.247 0.000 1.015 154 L CA -0.291 54.236 54.840 -0.523 0.000 0.831 154 L CB 0.625 42.015 42.059 -1.116 0.000 1.217 154 L HN 0.274 nan 8.230 nan 0.000 0.420 155 E N 6.022 126.133 120.200 -0.150 0.000 2.046 155 E HA 0.172 4.521 4.350 -0.001 0.000 0.279 155 E C 0.863 177.407 176.600 -0.093 0.000 0.989 155 E CA -0.131 56.221 56.400 -0.081 0.000 0.798 155 E CB 1.515 31.191 29.700 -0.040 0.000 1.086 155 E HN 0.771 nan 8.360 nan 0.000 0.399 156 L N 1.513 122.681 121.223 -0.091 0.000 2.056 156 L HA -0.109 4.230 4.340 -0.001 0.000 0.207 156 L C 1.411 178.242 176.870 -0.064 0.000 1.078 156 L CA 1.218 56.002 54.840 -0.094 0.000 0.749 156 L CB -0.272 41.726 42.059 -0.102 0.000 0.901 156 L HN 0.407 nan 8.230 nan 0.000 0.433 157 T N -3.045 111.485 114.554 -0.040 0.000 2.950 157 T HA 0.359 4.709 4.350 -0.001 0.000 0.288 157 T C -0.045 174.644 174.700 -0.019 0.000 1.035 157 T CA -0.909 61.174 62.100 -0.028 0.000 1.028 157 T CB 2.003 70.862 68.868 -0.016 0.000 1.109 157 T HN -0.031 nan 8.240 nan 0.000 0.514 158 R N 0.716 121.206 120.500 -0.017 0.000 2.480 158 R HA 0.412 4.752 4.340 -0.001 0.000 0.303 158 R C -1.106 175.194 176.300 0.000 0.000 0.985 158 R CA 0.020 56.113 56.100 -0.011 0.000 1.051 158 R CB -0.203 30.089 30.300 -0.013 0.000 0.935 158 R HN 0.530 nan 8.270 nan 0.000 0.410 159 V N 4.326 124.242 119.914 0.003 0.000 2.588 159 V HA 0.206 4.325 4.120 -0.001 0.000 0.304 159 V C -0.064 176.036 176.094 0.010 0.000 1.042 159 V CA -0.736 61.571 62.300 0.011 0.000 0.877 159 V CB 2.023 33.855 31.823 0.017 0.000 0.996 159 V HN 1.015 nan 8.190 nan 0.000 0.425 160 S N 2.855 118.563 115.700 0.012 0.000 2.600 160 S HA 0.134 4.603 4.470 -0.001 0.000 0.265 160 S C 1.540 176.148 174.600 0.013 0.000 1.325 160 S CA 0.147 58.353 58.200 0.011 0.000 1.002 160 S CB 1.169 64.376 63.200 0.011 0.000 0.921 160 S HN 1.091 nan 8.310 nan 0.000 0.554 161 S N 1.589 117.295 115.700 0.011 0.000 2.387 161 S HA -0.277 4.192 4.470 -0.001 0.000 0.230 161 S C 1.380 175.989 174.600 0.015 0.000 1.035 161 S CA 1.463 59.670 58.200 0.012 0.000 1.014 161 S CB -1.297 61.909 63.200 0.010 0.000 0.836 161 S HN 0.981 nan 8.310 nan 0.000 0.466 162 N N 1.423 120.131 118.700 0.015 0.000 2.521 162 N HA 0.270 5.010 4.740 -0.001 0.000 0.188 162 N C 1.259 176.781 175.510 0.020 0.000 1.146 162 N CA 0.873 53.932 53.050 0.016 0.000 0.893 162 N CB -0.469 38.026 38.487 0.015 0.000 0.975 162 N HN 0.641 nan 8.380 nan 0.000 0.451 163 G N -0.885 107.927 108.800 0.021 0.000 2.234 163 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.235 163 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.235 163 G C 0.125 175.042 174.900 0.028 0.000 0.997 163 G CA 0.209 45.325 45.100 0.026 0.000 0.623 163 G HN 0.843 nan 8.290 nan 0.000 0.514 164 S N 1.943 117.658 115.700 0.025 0.000 2.565 164 S HA 0.641 5.110 4.470 -0.001 0.000 0.276 164 S C -1.932 172.686 174.600 0.029 0.000 1.326 164 S CA -0.796 57.421 58.200 0.028 0.000 1.045 164 S CB 2.164 65.380 63.200 0.026 0.000 0.918 164 S HN 0.435 nan 8.310 nan 0.000 0.505 165 P HA 0.215 nan 4.420 nan 0.000 0.279 165 P C -0.944 176.374 177.300 0.030 0.000 1.239 165 P CA -0.405 62.716 63.100 0.035 0.000 0.789 165 P CB 0.666 32.395 31.700 0.048 0.000 0.933 166 Q N 1.076 120.889 119.800 0.020 0.000 2.226 166 Q HA 0.514 4.854 4.340 -0.001 0.000 0.256 166 Q C 0.742 176.746 176.000 0.007 0.000 0.962 166 Q CA -0.495 55.315 55.803 0.011 0.000 0.887 166 Q CB 1.587 30.326 28.738 0.001 0.000 1.282 166 Q HN 0.551 nan 8.270 nan 0.000 0.449 167 G N -0.258 108.540 108.800 -0.002 0.000 2.557 167 G HA2 0.287 4.247 3.960 -0.001 0.000 0.292 167 G HA3 0.287 4.247 3.960 -0.001 0.000 0.292 167 G C -0.365 174.515 174.900 -0.033 0.000 1.237 167 G CA -0.514 44.574 45.100 -0.019 0.000 0.978 167 G HN 0.601 nan 8.290 nan 0.000 0.498 168 S N -1.487 114.182 115.700 -0.052 0.000 3.447 168 S HA -0.144 4.325 4.470 -0.001 0.000 0.371 168 S C 0.282 174.857 174.600 -0.042 0.000 0.951 168 S CA 1.025 59.193 58.200 -0.053 0.000 1.269 168 S CB -1.261 61.907 63.200 -0.054 0.000 0.919 168 S HN 1.091 nan 8.310 nan 0.000 0.516 169 S N 0.303 115.980 115.700 -0.038 0.000 2.548 169 S HA 0.829 5.299 4.470 -0.001 0.000 0.286 169 S C -0.519 174.055 174.600 -0.044 0.000 1.098 169 S CA -0.303 57.875 58.200 -0.036 0.000 0.930 169 S CB 1.572 64.756 63.200 -0.026 0.000 1.070 169 S HN 0.782 nan 8.310 nan 0.000 0.480 170 V N 1.059 120.942 119.914 -0.052 0.000 2.888 170 V HA 1.015 5.135 4.120 -0.001 0.000 0.309 170 V C 0.185 176.237 176.094 -0.070 0.000 1.114 170 V CA -0.497 61.763 62.300 -0.067 0.000 0.940 170 V CB 1.178 32.953 31.823 -0.080 0.000 1.021 170 V HN 1.152 nan 8.190 nan 0.000 0.426 171 G N 2.521 111.272 108.800 -0.082 0.000 2.720 171 G HA2 0.800 4.759 3.960 -0.001 0.000 0.295 171 G HA3 0.800 4.759 3.960 -0.001 0.000 0.295 171 G C -1.538 173.308 174.900 -0.091 0.000 1.437 171 G CA -0.959 44.093 45.100 -0.079 0.000 0.886 171 G HN 0.759 nan 8.290 nan 0.000 0.509 172 R N -0.764 119.693 120.500 -0.072 0.000 2.739 172 R HA 0.814 5.153 4.340 -0.001 0.000 0.271 172 R C -1.131 175.155 176.300 -0.024 0.000 1.010 172 R CA -0.827 55.251 56.100 -0.036 0.000 0.897 172 R CB 2.622 32.922 30.300 0.000 0.000 1.236 172 R HN 0.962 nan 8.270 nan 0.000 0.466 173 A N 2.014 124.828 122.820 -0.011 0.000 2.402 173 A HA 0.655 4.974 4.320 -0.001 0.000 0.291 173 A C -1.640 175.984 177.584 0.066 0.000 1.051 173 A CA -0.556 51.481 52.037 0.001 0.000 0.716 173 A CB 0.842 19.807 19.000 -0.059 0.000 1.223 173 A HN 0.364 nan 8.150 nan 0.000 0.425 174 L N 2.006 123.289 121.223 0.101 0.000 2.346 174 L HA 0.585 4.925 4.340 -0.001 0.000 0.274 174 L C -0.219 176.744 176.870 0.155 0.000 1.007 174 L CA -0.415 54.490 54.840 0.109 0.000 0.818 174 L CB 1.399 43.462 42.059 0.007 0.000 1.284 174 L HN 0.684 nan 8.230 nan 0.000 0.424 175 F N 1.277 121.240 119.950 0.022 0.000 2.538 175 F HA 0.040 4.567 4.527 -0.001 0.000 0.371 175 F C 1.168 176.922 175.800 -0.078 0.000 1.087 175 F CA 0.106 58.006 58.000 -0.167 0.000 1.250 175 F CB 0.414 39.093 39.000 -0.535 0.000 1.110 175 F HN 0.496 nan 8.300 nan 0.000 0.570 176 Y N 4.595 124.384 120.300 -0.851 0.000 2.069 176 Y HA -0.130 4.420 4.550 -0.001 0.000 0.278 176 Y C 1.382 177.020 175.900 -0.437 0.000 1.175 176 Y CA 1.767 59.513 58.100 -0.590 0.000 1.134 176 Y CB -0.656 37.453 38.460 -0.584 0.000 0.965 176 Y HN 0.596 nan 8.280 nan 0.000 0.498 177 A N 0.974 123.527 122.820 -0.444 0.000 2.401 177 A HA 0.338 4.657 4.320 -0.001 0.000 0.259 177 A C -2.388 175.252 177.584 0.094 0.000 1.103 177 A CA -1.287 50.714 52.037 -0.059 0.000 0.789 177 A CB -0.434 18.662 19.000 0.159 0.000 1.035 177 A HN 0.194 nan 8.150 nan 0.000 0.491 178 P HA 0.302 nan 4.420 nan 0.000 0.272 178 P C -0.833 176.718 177.300 0.418 0.000 1.223 178 P CA -0.115 63.101 63.100 0.194 0.000 0.784 178 P CB 0.782 32.544 31.700 0.104 0.000 0.923 179 V N 2.307 122.442 119.914 0.369 0.000 2.495 179 V HA 0.185 4.305 4.120 -0.001 0.000 0.298 179 V C 0.078 176.201 176.094 0.048 0.000 1.031 179 V CA -0.476 61.989 62.300 0.274 0.000 0.871 179 V CB 1.158 33.082 31.823 0.168 0.000 0.988 179 V HN 0.582 nan 8.190 nan 0.000 0.432 180 H N 3.954 122.734 119.070 -0.485 0.000 3.014 180 H HA 0.226 4.781 4.556 -0.001 0.000 0.266 180 H C 0.935 175.989 175.328 -0.457 0.000 1.455 180 H CA -0.528 54.847 56.048 -1.122 0.000 1.402 180 H CB 0.794 29.702 29.762 -1.423 0.000 1.626 180 H HN 0.666 nan 8.280 nan 0.000 0.520 181 I N 5.718 126.197 120.570 -0.151 0.000 2.394 181 I HA -0.112 4.057 4.170 -0.001 0.000 0.251 181 I C 0.226 176.422 176.117 0.131 0.000 1.136 181 I CA 0.779 62.101 61.300 0.037 0.000 1.425 181 I CB 0.035 38.101 38.000 0.110 0.000 1.079 181 I HN 0.572 nan 8.210 nan 0.000 0.425 182 W N -0.777 120.453 121.300 -0.116 0.000 3.025 182 W HA 0.625 5.284 4.660 -0.001 0.000 0.343 182 W C -1.195 175.207 176.519 -0.195 0.000 1.246 182 W CA -0.768 56.512 57.345 -0.108 0.000 1.178 182 W CB 0.794 30.260 29.460 0.010 0.000 1.463 182 W HN -0.200 nan 8.180 nan 0.000 0.578 183 E N 0.461 120.797 120.200 0.227 0.000 2.354 183 E HA 0.186 4.536 4.350 -0.001 0.000 0.283 183 E C 0.582 177.387 176.600 0.342 0.000 0.938 183 E CA 0.035 56.480 56.400 0.075 0.000 0.777 183 E CB 2.407 31.998 29.700 -0.182 0.000 1.222 183 E HN 0.445 nan 8.360 nan 0.000 0.423 184 S N 1.104 117.029 115.700 0.375 0.000 2.419 184 S HA -0.128 4.342 4.470 -0.001 0.000 0.235 184 S C 1.231 175.926 174.600 0.157 0.000 1.019 184 S CA 1.314 59.693 58.200 0.297 0.000 0.982 184 S CB -0.059 63.304 63.200 0.272 0.000 0.789 184 S HN 0.313 nan 8.310 nan 0.000 0.490 185 S N 1.543 117.313 115.700 0.116 0.000 2.660 185 S HA 0.585 5.054 4.470 -0.001 0.000 0.227 185 S C 0.471 175.102 174.600 0.051 0.000 0.948 185 S CA 0.029 58.272 58.200 0.072 0.000 0.948 185 S CB -0.027 63.210 63.200 0.062 0.000 0.779 185 S HN 0.716 nan 8.310 nan 0.000 0.487 186 A N 0.985 123.840 122.820 0.058 0.000 2.289 186 A HA 0.551 4.870 4.320 -0.001 0.000 0.298 186 A C 1.182 178.785 177.584 0.033 0.000 1.208 186 A CA -0.529 51.528 52.037 0.034 0.000 0.845 186 A CB 0.409 19.426 19.000 0.028 0.000 1.125 186 A HN 0.157 nan 8.150 nan 0.000 0.517 187 V N 2.827 122.751 119.914 0.017 0.000 2.358 187 V HA -0.065 4.055 4.120 -0.001 0.000 0.246 187 V C 0.637 176.731 176.094 -0.001 0.000 1.047 187 V CA 1.588 63.892 62.300 0.007 0.000 1.035 187 V CB -0.460 31.362 31.823 -0.001 0.000 0.658 187 V HN 0.616 nan 8.190 nan 0.000 0.452 188 V N -1.023 118.890 119.914 -0.002 0.000 2.808 188 V HA 0.848 4.968 4.120 -0.001 0.000 0.308 188 V C -0.640 175.459 176.094 0.008 0.000 1.099 188 V CA -0.258 62.036 62.300 -0.010 0.000 0.920 188 V CB 1.629 33.433 31.823 -0.031 0.000 1.014 188 V HN 0.270 nan 8.190 nan 0.000 0.425 189 A N 3.043 125.881 122.820 0.031 0.000 2.422 189 A HA 1.031 5.351 4.320 -0.001 0.000 0.302 189 A C -0.417 177.225 177.584 0.096 0.000 1.041 189 A CA -0.088 51.996 52.037 0.080 0.000 0.708 189 A CB 2.060 21.150 19.000 0.149 0.000 1.257 189 A HN 1.566 nan 8.150 nan 0.000 0.414 190 S N 0.407 116.172 115.700 0.108 0.000 2.565 190 S HA 0.891 5.360 4.470 -0.001 0.000 0.269 190 S C -0.861 173.818 174.600 0.132 0.000 1.153 190 S CA -0.576 57.666 58.200 0.069 0.000 0.835 190 S CB 1.150 64.308 63.200 -0.070 0.000 1.122 190 S HN 1.957 nan 8.310 nan 0.000 0.462 191 F N -0.936 119.023 119.950 0.014 0.000 2.662 191 F HA 0.909 5.435 4.527 -0.001 0.000 0.312 191 F C -1.031 174.650 175.800 -0.200 0.000 1.113 191 F CA -0.729 57.169 58.000 -0.170 0.000 0.951 191 F CB 1.519 40.460 39.000 -0.097 0.000 1.344 191 F HN 0.939 nan 8.300 nan 0.000 0.462 192 E N 1.596 121.701 120.200 -0.158 0.000 2.321 192 E HA 0.705 5.054 4.350 -0.001 0.000 0.281 192 E C -2.117 174.345 176.600 -0.230 0.000 0.910 192 E CA -0.969 55.295 56.400 -0.227 0.000 0.770 192 E CB 2.169 31.741 29.700 -0.213 0.000 1.225 192 E HN 1.219 nan 8.360 nan 0.000 0.417 193 A N 2.683 125.389 122.820 -0.190 0.000 2.435 193 A HA 0.840 5.159 4.320 -0.001 0.000 0.304 193 A C -0.971 176.589 177.584 -0.039 0.000 1.064 193 A CA -0.497 51.505 52.037 -0.057 0.000 0.727 193 A CB 2.241 21.087 19.000 -0.258 0.000 1.284 193 A HN 0.472 nan 8.150 nan 0.000 0.415 194 T N 1.502 116.201 114.554 0.242 0.000 2.993 194 T HA 0.700 5.050 4.350 -0.001 0.000 0.312 194 T C -1.190 173.827 174.700 0.528 0.000 1.115 194 T CA -0.205 62.060 62.100 0.276 0.000 1.027 194 T CB 0.944 69.975 68.868 0.271 0.000 1.116 194 T HN 1.238 nan 8.240 nan 0.000 0.464 195 F N -0.773 119.346 119.950 0.282 0.000 2.665 195 F HA 0.750 5.276 4.527 -0.001 0.000 0.308 195 F C -0.552 175.418 175.800 0.283 0.000 1.112 195 F CA -1.117 57.081 58.000 0.329 0.000 0.972 195 F CB 0.995 40.155 39.000 0.267 0.000 1.295 195 F HN 0.539 nan 8.300 nan 0.000 0.440 196 T N 0.926 115.728 114.554 0.412 0.000 2.823 196 T HA 0.808 5.157 4.350 -0.001 0.000 0.279 196 T C -0.930 173.980 174.700 0.351 0.000 0.998 196 T CA -0.520 61.690 62.100 0.183 0.000 0.994 196 T CB 1.411 70.332 68.868 0.089 0.000 0.960 196 T HN 0.896 nan 8.240 nan 0.000 0.448 197 F N 1.392 121.463 119.950 0.203 0.000 2.631 197 F HA 0.896 5.423 4.527 -0.001 0.000 0.328 197 F C -1.529 174.390 175.800 0.197 0.000 1.067 197 F CA -2.115 56.021 58.000 0.228 0.000 0.969 197 F CB 1.385 40.554 39.000 0.282 0.000 1.332 197 F HN 0.578 nan 8.300 nan 0.000 0.490 198 L N 2.984 124.431 121.223 0.373 0.000 2.471 198 L HA 0.572 4.911 4.340 -0.001 0.000 0.263 198 L C -1.679 175.391 176.870 0.332 0.000 0.985 198 L CA -0.825 54.178 54.840 0.272 0.000 0.868 198 L CB 1.084 43.245 42.059 0.169 0.000 1.203 198 L HN 0.690 nan 8.230 nan 0.000 0.429 199 I N 4.798 125.611 120.570 0.404 0.000 2.307 199 I HA 0.400 4.570 4.170 -0.001 0.000 0.289 199 I C -0.067 176.171 176.117 0.201 0.000 1.021 199 I CA -0.357 61.132 61.300 0.315 0.000 1.224 199 I CB 1.079 39.312 38.000 0.388 0.000 1.376 199 I HN 0.535 nan 8.210 nan 0.000 0.470 200 K N 4.479 124.965 120.400 0.143 0.000 2.345 200 K HA 0.601 4.921 4.320 -0.001 0.000 0.255 200 K C -1.082 175.564 176.600 0.077 0.000 0.934 200 K CA -0.430 55.914 56.287 0.094 0.000 0.801 200 K CB 1.932 34.480 32.500 0.081 0.000 1.137 200 K HN 0.513 nan 8.250 nan 0.000 0.424 201 S N 4.191 119.923 115.700 0.053 0.000 2.677 201 S HA 0.413 4.883 4.470 -0.001 0.000 0.283 201 S C -2.299 172.313 174.600 0.022 0.000 1.159 201 S CA -1.417 56.810 58.200 0.046 0.000 1.001 201 S CB 1.382 64.614 63.200 0.052 0.000 1.032 201 S HN 0.487 nan 8.310 nan 0.000 0.487 202 P HA 0.060 nan 4.420 nan 0.000 0.220 202 P C -0.045 177.255 177.300 -0.000 0.000 1.152 202 P CA 0.620 63.728 63.100 0.013 0.000 0.812 202 P CB -0.103 31.611 31.700 0.024 0.000 0.792 203 D N -0.795 119.611 120.400 0.010 0.000 2.383 203 D HA 0.032 4.672 4.640 -0.001 0.000 0.248 203 D C 0.962 177.208 176.300 -0.091 0.000 1.170 203 D CA -0.215 53.777 54.000 -0.014 0.000 0.977 203 D CB 0.579 41.405 40.800 0.044 0.000 1.120 203 D HN -0.079 nan 8.370 nan 0.000 0.481 204 S N 0.444 116.049 115.700 -0.159 0.000 2.460 204 S HA -0.232 4.237 4.470 -0.001 0.000 0.241 204 S C 0.781 175.099 174.600 -0.470 0.000 1.051 204 S CA 1.111 59.108 58.200 -0.338 0.000 1.223 204 S CB -1.082 61.915 63.200 -0.337 0.000 1.160 204 S HN 0.666 nan 8.310 nan 0.000 0.424 205 H N 2.229 121.157 119.070 -0.237 0.000 2.511 205 H HA 0.479 5.035 4.556 -0.001 0.000 0.328 205 H C -2.896 172.411 175.328 -0.036 0.000 1.044 205 H CA -2.301 53.668 56.048 -0.131 0.000 1.212 205 H CB 0.842 30.530 29.762 -0.124 0.000 1.428 205 H HN 0.238 nan 8.280 nan 0.000 0.483 206 P HA 0.290 nan 4.420 nan 0.000 0.272 206 P C -0.789 176.688 177.300 0.295 0.000 1.240 206 P CA -0.195 63.005 63.100 0.168 0.000 0.791 206 P CB 0.827 32.591 31.700 0.107 0.000 0.978 207 A N 0.628 123.592 122.820 0.238 0.000 2.599 207 A HA 0.353 4.673 4.320 -0.001 0.000 0.294 207 A C -0.320 177.339 177.584 0.124 0.000 1.055 207 A CA -0.412 51.755 52.037 0.216 0.000 0.683 207 A CB 0.644 19.726 19.000 0.137 0.000 1.278 207 A HN 0.464 nan 8.150 nan 0.000 0.412 208 D N -0.066 120.389 120.400 0.092 0.000 2.454 208 D HA 0.407 5.047 4.640 -0.001 0.000 0.219 208 D C 0.797 177.174 176.300 0.128 0.000 1.081 208 D CA 1.598 55.666 54.000 0.114 0.000 0.867 208 D CB 1.346 42.177 40.800 0.052 0.000 1.054 208 D HN 1.332 nan 8.370 nan 0.000 0.500 209 G N 0.458 109.317 108.800 0.098 0.000 2.368 209 G HA2 0.199 4.158 3.960 -0.001 0.000 0.302 209 G HA3 0.199 4.158 3.960 -0.001 0.000 0.302 209 G C -1.722 173.195 174.900 0.027 0.000 1.329 209 G CA -0.875 44.279 45.100 0.089 0.000 0.935 209 G HN 0.013 nan 8.290 nan 0.000 0.590 210 I N 0.149 120.711 120.570 -0.013 0.000 2.785 210 I HA 0.787 4.957 4.170 -0.001 0.000 0.302 210 I C 0.239 176.324 176.117 -0.053 0.000 1.069 210 I CA -1.032 60.228 61.300 -0.065 0.000 1.045 210 I CB 2.261 40.190 38.000 -0.118 0.000 1.236 210 I HN 1.154 nan 8.210 nan 0.000 0.429 211 A N 3.801 126.588 122.820 -0.055 0.000 2.517 211 A HA 0.652 4.972 4.320 -0.001 0.000 0.297 211 A C -1.596 176.026 177.584 0.063 0.000 1.050 211 A CA -0.383 51.672 52.037 0.030 0.000 0.694 211 A CB 1.380 20.396 19.000 0.026 0.000 1.277 211 A HN 0.556 nan 8.150 nan 0.000 0.400 212 F N 3.428 123.392 119.950 0.023 0.000 2.404 212 F HA 0.800 5.327 4.527 -0.001 0.000 0.339 212 F C -0.818 175.079 175.800 0.161 0.000 1.105 212 F CA -1.189 56.801 58.000 -0.017 0.000 1.087 212 F CB 0.785 39.855 39.000 0.117 0.000 1.143 212 F HN 0.626 nan 8.300 nan 0.000 0.491 213 F N 4.879 124.280 119.950 -0.914 0.000 2.643 213 F HA 0.819 5.346 4.527 -0.001 0.000 0.314 213 F C -2.004 173.347 175.800 -0.749 0.000 1.096 213 F CA -1.902 55.714 58.000 -0.640 0.000 0.953 213 F CB 1.066 39.850 39.000 -0.359 0.000 1.345 213 F HN 0.300 nan 8.300 nan 0.000 0.468 214 I N 2.214 122.561 120.570 -0.371 0.000 2.498 214 I HA 0.678 4.848 4.170 -0.001 0.000 0.290 214 I C -0.619 175.472 176.117 -0.043 0.000 1.032 214 I CA -0.501 60.602 61.300 -0.329 0.000 1.073 214 I CB 2.223 40.093 38.000 -0.216 0.000 1.251 214 I HN 0.935 nan 8.210 nan 0.000 0.426 215 S N 3.760 119.442 115.700 -0.031 0.000 2.705 215 S HA 0.492 4.962 4.470 -0.001 0.000 0.280 215 S C -1.131 173.492 174.600 0.039 0.000 1.174 215 S CA -1.150 57.089 58.200 0.065 0.000 0.823 215 S CB 1.416 64.719 63.200 0.172 0.000 1.162 215 S HN 0.644 nan 8.310 nan 0.000 0.487 216 N N 0.452 119.180 118.700 0.047 0.000 2.479 216 N HA 0.121 4.861 4.740 -0.001 0.000 0.257 216 N C 1.222 176.744 175.510 0.019 0.000 1.232 216 N CA -0.391 52.684 53.050 0.041 0.000 0.920 216 N CB 0.355 38.863 38.487 0.035 0.000 1.105 216 N HN 0.696 nan 8.380 nan 0.000 0.444 217 I N 0.225 120.802 120.570 0.012 0.000 2.143 217 I HA -0.344 3.826 4.170 -0.001 0.000 0.245 217 I C 1.290 177.378 176.117 -0.048 0.000 1.068 217 I CA 1.835 63.121 61.300 -0.024 0.000 1.326 217 I CB -0.412 37.563 38.000 -0.042 0.000 1.028 217 I HN 0.636 nan 8.210 nan 0.000 0.412 218 D N 0.187 120.562 120.400 -0.041 0.000 2.352 218 D HA -0.005 4.635 4.640 -0.001 0.000 0.236 218 D C 0.761 177.039 176.300 -0.036 0.000 1.148 218 D CA 0.006 53.978 54.000 -0.048 0.000 0.844 218 D CB -0.254 40.517 40.800 -0.048 0.000 0.933 218 D HN 0.072 nan 8.370 nan 0.000 0.507 219 S N 0.279 115.967 115.700 -0.020 0.000 2.568 219 S HA 0.345 4.815 4.470 -0.001 0.000 0.282 219 S C 0.093 174.673 174.600 -0.035 0.000 1.338 219 S CA -0.235 57.953 58.200 -0.021 0.000 1.045 219 S CB 0.330 63.540 63.200 0.017 0.000 0.873 219 S HN 0.467 nan 8.310 nan 0.000 0.516 220 S N 3.351 119.011 115.700 -0.066 0.000 2.596 220 S HA 0.515 4.984 4.470 -0.001 0.000 0.270 220 S C -0.691 173.840 174.600 -0.116 0.000 1.155 220 S CA -1.046 57.109 58.200 -0.076 0.000 0.827 220 S CB 0.345 63.509 63.200 -0.060 0.000 1.130 220 S HN 0.692 nan 8.310 nan 0.000 0.467 221 I N 2.092 122.590 120.570 -0.121 0.000 2.662 221 I HA 0.173 4.342 4.170 -0.001 0.000 0.285 221 I C -2.192 173.857 176.117 -0.114 0.000 1.161 221 I CA -1.147 60.067 61.300 -0.144 0.000 1.415 221 I CB -0.223 37.703 38.000 -0.123 0.000 1.385 221 I HN 0.434 nan 8.210 nan 0.000 0.552 222 P HA 0.087 nan 4.420 nan 0.000 0.271 222 P C -0.402 176.858 177.300 -0.068 0.000 1.216 222 P CA -0.156 62.893 63.100 -0.084 0.000 0.771 222 P CB 0.633 32.283 31.700 -0.083 0.000 0.864 223 S N 2.170 117.839 115.700 -0.051 0.000 2.546 223 S HA 0.287 4.756 4.470 -0.001 0.000 0.290 223 S C 1.435 176.011 174.600 -0.040 0.000 1.290 223 S CA 1.165 59.339 58.200 -0.044 0.000 1.069 223 S CB -0.632 62.547 63.200 -0.035 0.000 0.846 223 S HN 0.902 nan 8.310 nan 0.000 0.495 224 G N 2.598 111.373 108.800 -0.042 0.000 2.221 224 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.265 224 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.265 224 G C 0.397 175.274 174.900 -0.038 0.000 1.041 224 G CA 0.410 45.486 45.100 -0.039 0.000 0.807 224 G HN 1.143 nan 8.290 nan 0.000 0.502 225 S N -0.488 115.183 115.700 -0.048 0.000 2.602 225 S HA 0.463 4.933 4.470 -0.001 0.000 0.246 225 S C 0.996 175.566 174.600 -0.051 0.000 1.009 225 S CA 0.586 58.758 58.200 -0.045 0.000 1.052 225 S CB 0.066 63.224 63.200 -0.071 0.000 0.778 225 S HN 1.049 nan 8.310 nan 0.000 0.455 226 T N -1.188 113.337 114.554 -0.049 0.000 2.732 226 T HA 0.676 5.025 4.350 -0.001 0.000 0.287 226 T C 1.274 175.946 174.700 -0.046 0.000 0.993 226 T CA -0.119 61.950 62.100 -0.052 0.000 0.966 226 T CB 0.106 68.941 68.868 -0.056 0.000 1.047 226 T HN 1.120 nan 8.240 nan 0.000 0.527 227 G N 1.771 110.540 108.800 -0.052 0.000 2.574 227 G HA2 -0.396 3.564 3.960 -0.001 0.000 0.286 227 G HA3 -0.396 3.564 3.960 -0.001 0.000 0.286 227 G C 0.809 175.697 174.900 -0.020 0.000 1.212 227 G CA 0.887 45.952 45.100 -0.059 0.000 0.979 227 G HN 1.208 nan 8.290 nan 0.000 0.557 228 R N 0.420 120.913 120.500 -0.012 0.000 2.261 228 R HA 0.069 4.409 4.340 -0.001 0.000 0.236 228 R C 2.301 178.639 176.300 0.063 0.000 1.141 228 R CA 2.169 58.293 56.100 0.041 0.000 1.001 228 R CB -0.481 29.845 30.300 0.043 0.000 0.866 228 R HN 0.489 nan 8.270 nan 0.000 0.468 229 L N 0.923 122.178 121.223 0.053 0.000 2.591 229 L HA 0.182 4.521 4.340 -0.001 0.000 0.228 229 L C 0.603 177.533 176.870 0.100 0.000 1.133 229 L CA 0.005 54.912 54.840 0.112 0.000 0.880 229 L CB -0.245 41.862 42.059 0.081 0.000 1.033 229 L HN 0.214 nan 8.230 nan 0.000 0.450 230 L N 0.588 121.830 121.223 0.032 0.000 3.970 230 L HA -0.309 4.030 4.340 -0.001 0.000 0.425 230 L C 1.216 178.003 176.870 -0.137 0.000 1.162 230 L CA 0.424 55.246 54.840 -0.029 0.000 0.968 230 L CB -2.484 39.582 42.059 0.011 0.000 1.896 230 L HN 0.557 nan 8.230 nan 0.000 1.006 231 G N -1.137 107.577 108.800 -0.144 0.000 2.187 231 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.261 231 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.261 231 G C 0.659 175.329 174.900 -0.383 0.000 1.000 231 G CA 0.704 45.671 45.100 -0.222 0.000 0.718 231 G HN 0.479 nan 8.290 nan 0.000 0.519 232 L N -2.478 118.471 121.223 -0.456 0.000 2.624 232 L HA 0.466 4.806 4.340 -0.001 0.000 0.222 232 L C 0.688 177.000 176.870 -0.930 0.000 1.046 232 L CA 0.020 54.352 54.840 -0.846 0.000 0.872 232 L CB 0.200 41.549 42.059 -1.185 0.000 1.190 232 L HN 0.117 nan 8.230 nan 0.000 0.487 233 F N 0.504 120.378 119.950 -0.127 0.000 2.480 233 F HA 0.391 4.917 4.527 -0.001 0.000 0.329 233 F C -1.503 174.254 175.800 -0.071 0.000 1.091 233 F CA -2.214 55.734 58.000 -0.086 0.000 0.972 233 F CB 0.454 39.416 39.000 -0.063 0.000 1.150 233 F HN -0.279 nan 8.300 nan 0.000 0.467 234 P HA -0.042 nan 4.420 nan 0.000 0.220 234 P C -0.619 176.712 177.300 0.053 0.000 1.152 234 P CA 1.191 64.320 63.100 0.047 0.000 0.812 234 P CB 0.194 31.914 31.700 0.032 0.000 0.792 235 D N -2.081 118.366 120.400 0.078 0.000 2.610 235 D HA 0.474 5.114 4.640 -0.001 0.000 0.271 235 D C -0.492 175.818 176.300 0.017 0.000 1.174 235 D CA -1.035 52.986 54.000 0.036 0.000 0.949 235 D CB 0.213 41.023 40.800 0.016 0.000 1.430 235 D HN -0.131 nan 8.370 nan 0.000 0.467 236 A N -0.003 122.807 122.820 -0.017 0.000 2.640 236 A HA 0.265 4.584 4.320 -0.001 0.000 0.282 236 A C -0.157 177.379 177.584 -0.081 0.000 1.357 236 A CA -0.485 51.518 52.037 -0.057 0.000 0.946 236 A CB -1.445 17.533 19.000 -0.037 0.000 1.065 236 A HN 0.486 nan 8.150 nan 0.000 0.541 237 N N 0.000 118.655 118.700 -0.075 0.000 1.763 237 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 237 N CA 0.000 53.007 53.050 -0.071 0.000 0.885 237 N CB 0.000 38.463 38.487 -0.040 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667