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 3c3o_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATFISVQLKK TSEVDLAKPL VKFIQQTYPS GGEEQAQYCR AAEELSKLRR DATA SEQUENCE AAVGRPLDKH EGALETLLRY YDQICSIEPK FPFSENQICL TFTWKDAFDK DATA SEQUENCE GSLFGGSVKL ALASLGYEKS CVLFNCAALA SQIAAEQNLD NDEGLKIAAK DATA SEQUENCE HYQFASGAFL HIKETVLSAL SREPTVDISP DTVGTLSLIM LAQAQEVFFL DATA SEQUENCE KATRDKMKDA IIAKLANQAA DYFGDAFKQC QYKDTLPKEV FPVLAAKHCI DATA SEQUENCE MQANAEYHQS ILAKQQKKFG EEIARLQHAA ELIKTVASRY DEYVNVKDFS DATA SEQUENCE DKINRALAAA KKDNDFIYHD RVPDLKDLDP IGKATLVKST PVNVPISQKF DATA SEQUENCE TDLFEKM 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.622 177.584 0.063 0.000 1.274 2 A CA 0.000 52.104 52.037 0.112 0.000 0.836 2 A CB 0.000 19.225 19.000 0.375 0.000 0.831 3 T N 2.664 117.096 114.554 -0.203 0.000 2.947 3 T HA 0.563 4.911 4.350 -0.004 0.000 0.337 3 T C -0.645 173.883 174.700 -0.286 0.000 1.139 3 T CA 0.077 62.098 62.100 -0.133 0.000 0.992 3 T CB -0.472 68.334 68.868 -0.105 0.000 1.043 3 T HN 0.354 nan 8.240 nan 0.000 0.498 4 F N 2.020 122.019 119.950 0.083 0.000 2.421 4 F HA 0.549 5.074 4.527 -0.004 0.000 0.337 4 F C 0.615 176.489 175.800 0.123 0.000 1.105 4 F CA -1.289 56.782 58.000 0.118 0.000 1.049 4 F CB 0.942 40.065 39.000 0.205 0.000 1.139 4 F HN 0.350 nan 8.300 nan 0.000 0.479 5 I N 2.702 123.439 120.570 0.278 0.000 2.395 5 I HA 0.302 4.469 4.170 -0.004 0.000 0.289 5 I C -0.039 176.249 176.117 0.286 0.000 1.023 5 I CA 0.013 61.440 61.300 0.211 0.000 1.350 5 I CB 0.971 39.044 38.000 0.122 0.000 1.409 5 I HN 0.639 nan 8.210 nan 0.000 0.507 6 S N 5.128 120.976 115.700 0.247 0.000 2.632 6 S HA 0.773 5.240 4.470 -0.004 0.000 0.289 6 S C -0.811 173.930 174.600 0.234 0.000 1.115 6 S CA -0.851 57.501 58.200 0.254 0.000 0.889 6 S CB 2.037 65.366 63.200 0.215 0.000 1.116 6 S HN 0.237 nan 8.310 nan 0.000 0.486 7 V N 2.287 122.353 119.914 0.253 0.000 2.459 7 V HA 0.431 4.548 4.120 -0.004 0.000 0.295 7 V C -0.298 175.944 176.094 0.247 0.000 1.029 7 V CA -0.825 61.654 62.300 0.299 0.000 0.874 7 V CB 1.531 33.547 31.823 0.321 0.000 0.985 7 V HN 0.849 nan 8.190 nan 0.000 0.438 8 Q N 3.324 123.283 119.800 0.263 0.000 2.361 8 Q HA 0.312 4.650 4.340 -0.004 0.000 0.276 8 Q C -0.254 175.874 176.000 0.213 0.000 1.022 8 Q CA 0.063 55.981 55.803 0.193 0.000 0.898 8 Q CB 0.791 29.628 28.738 0.165 0.000 1.246 8 Q HN 0.551 nan 8.270 nan 0.000 0.410 9 L N 1.916 123.249 121.223 0.184 0.000 2.439 9 L HA 0.153 4.491 4.340 -0.004 0.000 0.269 9 L C 0.766 177.766 176.870 0.217 0.000 1.179 9 L CA -0.117 54.863 54.840 0.233 0.000 0.828 9 L CB 0.133 42.296 42.059 0.174 0.000 1.106 9 L HN 0.367 nan 8.230 nan 0.000 0.467 10 K N 2.077 122.642 120.400 0.275 0.000 2.326 10 K HA 0.164 4.482 4.320 -0.004 0.000 0.275 10 K C -0.361 176.403 176.600 0.273 0.000 1.018 10 K CA -0.259 56.145 56.287 0.195 0.000 0.962 10 K CB 0.704 33.291 32.500 0.145 0.000 0.953 10 K HN 0.369 nan 8.250 nan 0.000 0.475 11 K N 1.100 121.597 120.400 0.162 0.000 2.218 11 K HA 0.149 4.467 4.320 -0.004 0.000 0.276 11 K C 0.073 176.641 176.600 -0.053 0.000 1.022 11 K CA -0.064 56.257 56.287 0.057 0.000 0.946 11 K CB 1.476 33.989 32.500 0.021 0.000 1.000 11 K HN 0.461 nan 8.250 nan 0.000 0.468 12 T N 0.000 114.360 114.554 -0.323 0.000 2.887 12 T HA 0.472 4.820 4.350 -0.004 0.000 0.292 12 T C -1.120 173.355 174.700 -0.375 0.000 1.087 12 T CA -0.760 60.942 62.100 -0.663 0.000 1.009 12 T CB 1.138 69.024 68.868 -1.637 0.000 1.203 12 T HN 0.624 nan 8.240 nan 0.000 0.518 13 S N 1.080 116.580 115.700 -0.333 0.000 2.621 13 S HA 0.590 5.057 4.470 -0.004 0.000 0.302 13 S C -0.259 174.242 174.600 -0.165 0.000 1.093 13 S CA -0.893 57.197 58.200 -0.184 0.000 1.017 13 S CB 1.447 64.582 63.200 -0.108 0.000 1.077 13 S HN 0.836 nan 8.310 nan 0.000 0.517 14 E N 0.370 120.504 120.200 -0.110 0.000 2.413 14 E HA 0.348 4.696 4.350 -0.004 0.000 0.263 14 E C -1.218 175.352 176.600 -0.050 0.000 1.015 14 E CA -0.146 56.205 56.400 -0.082 0.000 0.916 14 E CB 0.627 30.290 29.700 -0.062 0.000 0.947 14 E HN 0.483 nan 8.360 nan 0.000 0.440 15 V N 3.678 123.580 119.914 -0.020 0.000 2.789 15 V HA 0.062 4.179 4.120 -0.004 0.000 0.311 15 V C -0.563 175.541 176.094 0.018 0.000 1.073 15 V CA -0.878 61.426 62.300 0.007 0.000 0.921 15 V CB 2.049 33.913 31.823 0.069 0.000 1.009 15 V HN 0.684 nan 8.190 nan 0.000 0.426 16 D N 3.719 124.124 120.400 0.008 0.000 2.435 16 D HA 0.217 4.854 4.640 -0.004 0.000 0.230 16 D C 1.039 177.364 176.300 0.042 0.000 1.215 16 D CA 0.088 54.100 54.000 0.021 0.000 0.947 16 D CB 0.825 41.631 40.800 0.011 0.000 1.048 16 D HN 0.440 nan 8.370 nan 0.000 0.512 17 L N 2.607 123.876 121.223 0.077 0.000 2.056 17 L HA -0.139 4.198 4.340 -0.004 0.000 0.207 17 L C 2.317 179.236 176.870 0.081 0.000 1.078 17 L CA 1.054 55.959 54.840 0.108 0.000 0.749 17 L CB -0.447 41.709 42.059 0.160 0.000 0.901 17 L HN 0.391 nan 8.230 nan 0.000 0.433 18 A N 0.435 123.303 122.820 0.081 0.000 1.841 18 A HA -0.289 4.028 4.320 -0.004 0.000 0.216 18 A C 2.329 179.960 177.584 0.079 0.000 1.199 18 A CA 2.122 54.212 52.037 0.088 0.000 0.621 18 A CB -0.583 18.465 19.000 0.079 0.000 0.835 18 A HN 0.257 nan 8.150 nan 0.000 0.445 19 K N -0.359 120.076 120.400 0.058 0.000 2.015 19 K HA -0.194 4.124 4.320 -0.004 0.000 0.220 19 K C -0.923 175.715 176.600 0.064 0.000 1.055 19 K CA 2.364 58.683 56.287 0.053 0.000 0.951 19 K CB -1.016 31.504 32.500 0.033 0.000 0.725 19 K HN 0.349 nan 8.250 nan 0.000 0.449 20 P HA -0.119 nan 4.420 nan 0.000 0.225 20 P C 0.845 178.202 177.300 0.095 0.000 1.148 20 P CA 1.089 64.219 63.100 0.051 0.000 0.779 20 P CB 0.123 31.830 31.700 0.011 0.000 0.780 21 L N -1.797 119.479 121.223 0.088 0.000 2.145 21 L HA -0.051 4.286 4.340 -0.004 0.000 0.201 21 L C 2.275 179.302 176.870 0.263 0.000 1.075 21 L CA 0.730 55.629 54.840 0.098 0.000 0.773 21 L CB -0.846 41.160 42.059 -0.089 0.000 0.936 21 L HN -0.187 nan 8.230 nan 0.000 0.451 22 V N 0.395 120.430 119.914 0.201 0.000 2.252 22 V HA -0.346 3.771 4.120 -0.004 0.000 0.249 22 V C 2.477 178.677 176.094 0.176 0.000 1.056 22 V CA 1.854 64.265 62.300 0.186 0.000 1.022 22 V CB -0.659 31.241 31.823 0.127 0.000 0.641 22 V HN 0.418 nan 8.190 nan 0.000 0.445 23 K N -1.152 119.349 120.400 0.168 0.000 2.147 23 K HA -0.149 4.169 4.320 -0.004 0.000 0.205 23 K C 1.734 178.480 176.600 0.244 0.000 1.049 23 K CA 1.409 57.796 56.287 0.166 0.000 0.936 23 K CB -0.224 32.359 32.500 0.139 0.000 0.722 23 K HN 0.465 nan 8.250 nan 0.000 0.446 24 F N 0.590 120.615 119.950 0.124 0.000 2.645 24 F HA 0.215 4.740 4.527 -0.005 0.000 0.300 24 F C 1.313 177.232 175.800 0.198 0.000 1.115 24 F CA -0.258 57.829 58.000 0.145 0.000 1.355 24 F CB 0.133 39.220 39.000 0.144 0.000 1.026 24 F HN -0.136 nan 8.300 nan 0.000 0.536 25 I N -0.790 119.877 120.570 0.162 0.000 3.265 25 I HA -0.026 4.141 4.170 -0.004 0.000 0.282 25 I C 0.563 176.663 176.117 -0.028 0.000 1.207 25 I CA 0.304 61.645 61.300 0.068 0.000 1.449 25 I CB 0.044 38.129 38.000 0.142 0.000 1.121 25 I HN -0.123 nan 8.210 nan 0.000 0.442 26 Q N 1.566 121.356 119.800 -0.016 0.000 3.026 26 Q HA 0.078 4.415 4.340 -0.004 0.000 0.258 26 Q C -0.019 175.948 176.000 -0.055 0.000 1.388 26 Q CA 0.141 55.931 55.803 -0.021 0.000 1.000 26 Q CB 0.474 29.215 28.738 0.005 0.000 1.634 26 Q HN 0.291 nan 8.270 nan 0.000 0.571 27 Q N -0.484 119.270 119.800 -0.078 0.000 3.047 27 Q HA 0.331 4.668 4.340 -0.004 0.000 0.211 27 Q C -0.459 175.499 176.000 -0.069 0.000 1.151 27 Q CA -0.156 55.563 55.803 -0.141 0.000 0.364 27 Q CB 0.897 29.422 28.738 -0.355 0.000 5.593 27 Q HN 0.335 nan 8.270 nan 0.000 0.295 28 T N 1.188 115.680 114.554 -0.103 0.000 2.834 28 T HA 0.308 4.655 4.350 -0.004 0.000 0.298 28 T C -1.167 173.501 174.700 -0.054 0.000 0.966 28 T CA 0.581 62.624 62.100 -0.094 0.000 1.141 28 T CB -0.322 68.461 68.868 -0.141 0.000 0.905 28 T HN 0.461 nan 8.240 nan 0.000 0.535 29 Y N 1.992 122.224 120.300 -0.113 0.000 3.136 29 Y HA -0.082 4.466 4.550 -0.004 0.000 0.187 29 Y C -2.213 173.640 175.900 -0.077 0.000 2.375 29 Y CA -1.025 57.011 58.100 -0.108 0.000 1.415 29 Y CB -0.985 37.395 38.460 -0.133 0.000 1.853 29 Y HN 0.581 nan 8.280 nan 0.000 0.370 30 P HA -0.076 nan 4.420 nan 0.000 0.236 30 P C 0.535 177.863 177.300 0.047 0.000 1.172 30 P CA 1.302 64.428 63.100 0.045 0.000 0.759 30 P CB 0.203 31.913 31.700 0.018 0.000 0.843 31 S N 0.426 116.173 115.700 0.079 0.000 3.844 31 S HA 0.156 4.623 4.470 -0.004 0.000 0.193 31 S C 1.361 175.966 174.600 0.008 0.000 1.255 31 S CA -0.004 58.224 58.200 0.048 0.000 1.028 31 S CB -1.187 62.058 63.200 0.075 0.000 1.436 31 S HN 0.206 nan 8.310 nan 0.000 0.442 32 G N 0.792 109.597 108.800 0.008 0.000 2.991 32 G HA2 0.411 4.369 3.960 -0.004 0.000 0.262 32 G HA3 0.411 4.369 3.960 -0.004 0.000 0.262 32 G C 0.669 175.571 174.900 0.004 0.000 0.765 32 G CA -0.034 45.067 45.100 0.001 0.000 2.051 32 G HN 0.618 nan 8.290 nan 0.000 0.602 33 G N 0.105 108.906 108.800 0.002 0.000 2.574 33 G HA2 0.356 4.313 3.960 -0.004 0.000 0.158 33 G HA3 0.356 4.313 3.960 -0.004 0.000 0.158 33 G C 0.762 175.666 174.900 0.007 0.000 1.494 33 G CA 0.781 45.885 45.100 0.007 0.000 0.742 33 G HN 0.356 nan 8.290 nan 0.000 0.718 34 E N -0.493 119.713 120.200 0.010 0.000 3.596 34 E HA 0.178 4.525 4.350 -0.004 0.000 0.188 34 E C 1.850 178.464 176.600 0.025 0.000 1.232 34 E CA 0.635 57.045 56.400 0.016 0.000 1.460 34 E CB -0.311 29.401 29.700 0.020 0.000 1.513 34 E HN 0.149 nan 8.360 nan 0.000 0.530 35 E N 0.788 121.010 120.200 0.037 0.000 2.048 35 E HA -0.327 4.021 4.350 -0.004 0.000 0.202 35 E C 1.871 178.495 176.600 0.040 0.000 1.021 35 E CA 1.874 58.318 56.400 0.074 0.000 0.825 35 E CB -0.103 29.650 29.700 0.087 0.000 0.756 35 E HN 0.342 nan 8.360 nan 0.000 0.454 36 Q N -0.264 119.460 119.800 -0.126 0.000 2.170 36 Q HA -0.122 4.215 4.340 -0.004 0.000 0.203 36 Q C 1.403 177.308 176.000 -0.157 0.000 0.976 36 Q CA 1.372 56.932 55.803 -0.405 0.000 0.858 36 Q CB -0.083 28.364 28.738 -0.486 0.000 0.907 36 Q HN 0.264 nan 8.270 nan 0.000 0.433 37 A N -0.046 122.745 122.820 -0.048 0.000 2.359 37 A HA 0.048 4.365 4.320 -0.004 0.000 0.240 37 A C 1.272 178.877 177.584 0.035 0.000 1.306 37 A CA -0.098 51.939 52.037 0.001 0.000 0.898 37 A CB 0.112 19.112 19.000 -0.000 0.000 0.956 37 A HN 0.405 nan 8.150 nan 0.000 0.497 38 Q N -2.001 117.842 119.800 0.072 0.000 2.471 38 Q HA 0.053 4.390 4.340 -0.004 0.000 0.241 38 Q C 0.647 176.670 176.000 0.038 0.000 0.886 38 Q CA 0.323 56.155 55.803 0.048 0.000 0.953 38 Q CB 0.059 28.816 28.738 0.032 0.000 1.108 38 Q HN 0.750 nan 8.270 nan 0.000 0.575 39 Y N -0.442 119.838 120.300 -0.032 0.000 2.639 39 Y HA -0.233 4.315 4.550 -0.003 0.000 0.289 39 Y C 1.738 177.729 175.900 0.152 0.000 1.155 39 Y CA 0.644 58.773 58.100 0.049 0.000 1.379 39 Y CB -0.107 38.391 38.460 0.062 0.000 0.967 39 Y HN 0.236 nan 8.280 nan 0.000 0.569 40 C N -1.760 117.658 119.300 0.198 0.000 3.038 40 C HA 0.203 4.661 4.460 -0.004 0.000 0.279 40 C C 2.022 177.074 174.990 0.104 0.000 1.276 40 C CA -0.196 58.926 59.018 0.174 0.000 1.697 40 C CB -0.484 27.329 27.740 0.121 0.000 2.032 40 C HN 0.414 nan 8.230 nan 0.000 0.636 41 R N 0.625 121.152 120.500 0.047 0.000 2.344 41 R HA 0.249 4.587 4.340 -0.004 0.000 0.209 41 R C 2.111 178.386 176.300 -0.041 0.000 0.886 41 R CA 0.738 56.843 56.100 0.007 0.000 1.040 41 R CB -0.133 30.160 30.300 -0.011 0.000 1.114 41 R HN 0.328 nan 8.270 nan 0.000 0.547 42 A N 0.898 123.653 122.820 -0.107 0.000 2.014 42 A HA 0.063 4.381 4.320 -0.004 0.000 0.218 42 A C 2.063 179.560 177.584 -0.145 0.000 1.163 42 A CA 1.436 53.311 52.037 -0.270 0.000 0.652 42 A CB -0.290 18.350 19.000 -0.600 0.000 0.808 42 A HN 0.301 nan 8.150 nan 0.000 0.449 43 A N -0.870 122.023 122.820 0.121 0.000 2.208 43 A HA 0.132 4.449 4.320 -0.004 0.000 0.209 43 A C 1.743 179.426 177.584 0.166 0.000 1.161 43 A CA 1.388 53.615 52.037 0.315 0.000 0.782 43 A CB -0.191 19.040 19.000 0.385 0.000 0.816 43 A HN 0.470 nan 8.150 nan 0.000 0.477 44 E N -0.313 119.938 120.200 0.086 0.000 2.250 44 E HA -0.035 4.312 4.350 -0.004 0.000 0.192 44 E C 1.834 178.455 176.600 0.035 0.000 0.986 44 E CA 0.557 56.989 56.400 0.054 0.000 0.849 44 E CB 0.071 29.788 29.700 0.029 0.000 0.797 44 E HN 0.427 nan 8.360 nan 0.000 0.482 45 E N 0.170 120.378 120.200 0.014 0.000 2.046 45 E HA -0.138 4.210 4.350 -0.004 0.000 0.190 45 E C 2.059 178.685 176.600 0.043 0.000 0.982 45 E CA 0.484 56.884 56.400 -0.001 0.000 0.800 45 E CB -0.328 29.341 29.700 -0.052 0.000 0.756 45 E HN 0.216 nan 8.360 nan 0.000 0.449 46 L N 0.971 122.254 121.223 0.099 0.000 2.079 46 L HA -0.168 4.169 4.340 -0.004 0.000 0.210 46 L C 2.409 179.368 176.870 0.148 0.000 1.081 46 L CA 1.824 56.782 54.840 0.197 0.000 0.752 46 L CB -0.565 41.702 42.059 0.347 0.000 0.896 46 L HN 0.009 nan 8.230 nan 0.000 0.433 47 S N -1.143 114.620 115.700 0.104 0.000 2.395 47 S HA -0.196 4.272 4.470 -0.004 0.000 0.225 47 S C 2.164 176.760 174.600 -0.006 0.000 1.027 47 S CA 1.263 59.499 58.200 0.061 0.000 0.965 47 S CB -0.277 62.961 63.200 0.063 0.000 0.812 47 S HN 0.539 nan 8.310 nan 0.000 0.482 48 K N 0.232 120.630 120.400 -0.004 0.000 2.097 48 K HA -0.067 4.250 4.320 -0.004 0.000 0.205 48 K C 2.127 178.688 176.600 -0.064 0.000 1.050 48 K CA 1.243 57.512 56.287 -0.030 0.000 0.938 48 K CB -0.328 32.164 32.500 -0.014 0.000 0.718 48 K HN 0.360 nan 8.250 nan 0.000 0.442 49 L N 2.053 123.246 121.223 -0.050 0.000 1.989 49 L HA -0.181 4.156 4.340 -0.004 0.000 0.211 49 L C 2.488 179.162 176.870 -0.327 0.000 1.071 49 L CA 1.771 56.563 54.840 -0.080 0.000 0.749 49 L CB -0.771 41.325 42.059 0.062 0.000 0.890 49 L HN 0.176 nan 8.230 nan 0.000 0.431 50 R N -0.659 119.510 120.500 -0.551 0.000 2.115 50 R HA -0.227 4.110 4.340 -0.004 0.000 0.239 50 R C 2.516 178.555 176.300 -0.435 0.000 1.133 50 R CA 2.141 57.709 56.100 -0.886 0.000 0.935 50 R CB -0.331 29.651 30.300 -0.529 0.000 0.853 50 R HN 0.320 nan 8.270 nan 0.000 0.433 51 R N -0.437 119.922 120.500 -0.235 0.000 2.117 51 R HA -0.164 4.173 4.340 -0.004 0.000 0.243 51 R C 2.254 178.471 176.300 -0.138 0.000 1.143 51 R CA 1.483 57.491 56.100 -0.153 0.000 0.968 51 R CB -0.295 29.948 30.300 -0.095 0.000 0.863 51 R HN 0.377 nan 8.270 nan 0.000 0.444 52 A N 0.771 123.507 122.820 -0.139 0.000 1.855 52 A HA -0.076 4.241 4.320 -0.004 0.000 0.215 52 A C 2.336 179.865 177.584 -0.092 0.000 1.191 52 A CA 1.526 53.507 52.037 -0.094 0.000 0.613 52 A CB -0.751 18.210 19.000 -0.064 0.000 0.829 52 A HN 0.400 nan 8.150 nan 0.000 0.442 53 A N -0.388 122.348 122.820 -0.139 0.000 1.865 53 A HA -0.037 4.281 4.320 -0.004 0.000 0.217 53 A C 2.047 179.612 177.584 -0.033 0.000 1.191 53 A CA 2.702 54.700 52.037 -0.066 0.000 0.623 53 A CB -1.001 17.951 19.000 -0.079 0.000 0.826 53 A HN 1.313 nan 8.150 nan 0.000 0.444 54 V N -4.170 115.682 119.914 -0.103 0.000 3.380 54 V HA 0.572 4.689 4.120 -0.004 0.000 0.307 54 V C 1.351 177.381 176.094 -0.106 0.000 1.434 54 V CA 0.871 63.138 62.300 -0.055 0.000 1.075 54 V CB -0.015 31.783 31.823 -0.042 0.000 0.954 54 V HN 0.415 nan 8.190 nan 0.000 0.444 55 G N 0.112 108.849 108.800 -0.104 0.000 2.768 55 G HA2 0.197 4.155 3.960 -0.004 0.000 0.201 55 G HA3 0.197 4.155 3.960 -0.004 0.000 0.201 55 G C 0.846 175.708 174.900 -0.063 0.000 1.089 55 G CA -0.471 44.572 45.100 -0.095 0.000 0.787 55 G HN 0.402 nan 8.290 nan 0.000 0.547 56 R N 1.661 122.129 120.500 -0.052 0.000 2.623 56 R HA 0.209 4.546 4.340 -0.004 0.000 0.271 56 R C -1.898 174.384 176.300 -0.030 0.000 1.043 56 R CA -1.024 55.053 56.100 -0.038 0.000 1.083 56 R CB -0.045 30.234 30.300 -0.036 0.000 0.974 56 R HN 0.192 nan 8.270 nan 0.000 0.436 57 P HA -0.102 nan 4.420 nan 0.000 0.266 57 P C -0.242 177.041 177.300 -0.029 0.000 1.193 57 P CA -0.280 62.807 63.100 -0.022 0.000 0.770 57 P CB 0.442 32.129 31.700 -0.021 0.000 0.836 58 L N 2.524 123.733 121.223 -0.023 0.000 2.700 58 L HA -0.049 4.289 4.340 -0.004 0.000 0.276 58 L C 0.193 177.018 176.870 -0.075 0.000 1.200 58 L CA 0.924 55.744 54.840 -0.033 0.000 0.951 58 L CB -0.883 41.166 42.059 -0.017 0.000 1.226 58 L HN 0.372 nan 8.230 nan 0.000 0.489 59 D N 3.285 123.623 120.400 -0.104 0.000 2.256 59 D HA 0.296 4.933 4.640 -0.004 0.000 0.246 59 D C -0.207 175.949 176.300 -0.240 0.000 1.042 59 D CA -0.495 53.377 54.000 -0.212 0.000 0.841 59 D CB 1.413 42.099 40.800 -0.191 0.000 1.223 59 D HN 0.434 nan 8.370 nan 0.000 0.470 60 K N 1.511 121.678 120.400 -0.388 0.000 2.699 60 K HA 0.251 4.568 4.320 -0.004 0.000 0.210 60 K C -0.597 175.907 176.600 -0.159 0.000 1.076 60 K CA -0.317 55.834 56.287 -0.227 0.000 1.109 60 K CB 0.040 32.457 32.500 -0.139 0.000 0.862 60 K HN 0.526 nan 8.250 nan 0.000 0.470 61 H N -1.642 117.403 119.070 -0.041 0.000 2.570 61 H HA 0.118 4.671 4.556 -0.005 0.000 0.342 61 H C 0.592 175.894 175.328 -0.043 0.000 1.245 61 H CA -0.907 55.111 56.048 -0.049 0.000 1.318 61 H CB 1.454 31.194 29.762 -0.037 0.000 1.694 61 H HN -0.056 nan 8.280 nan 0.000 0.592 62 E N 0.998 121.260 120.200 0.102 0.000 2.265 62 E HA -0.102 4.246 4.350 -0.004 0.000 0.196 62 E C 2.026 178.648 176.600 0.037 0.000 0.996 62 E CA 1.240 57.667 56.400 0.045 0.000 0.832 62 E CB -0.585 29.128 29.700 0.022 0.000 0.756 62 E HN 0.771 nan 8.360 nan 0.000 0.491 63 G N 0.750 109.597 108.800 0.077 0.000 2.777 63 G HA2 -0.363 3.594 3.960 -0.004 0.000 0.217 63 G HA3 -0.363 3.594 3.960 -0.004 0.000 0.217 63 G C 1.694 176.614 174.900 0.034 0.000 1.295 63 G CA 1.754 46.894 45.100 0.065 0.000 0.800 63 G HN 0.467 nan 8.290 nan 0.000 0.637 64 A N -0.108 122.725 122.820 0.021 0.000 1.948 64 A HA -0.003 4.314 4.320 -0.004 0.000 0.220 64 A C 2.420 180.003 177.584 -0.002 0.000 1.177 64 A CA 2.013 54.048 52.037 -0.003 0.000 0.636 64 A CB -0.435 18.544 19.000 -0.035 0.000 0.815 64 A HN 0.569 nan 8.150 nan 0.000 0.449 65 L N -0.567 120.648 121.223 -0.013 0.000 2.109 65 L HA -0.061 4.276 4.340 -0.004 0.000 0.207 65 L C 2.114 178.951 176.870 -0.055 0.000 1.086 65 L CA 2.023 56.836 54.840 -0.044 0.000 0.760 65 L CB -0.499 41.515 42.059 -0.075 0.000 0.910 65 L HN 0.321 nan 8.230 nan 0.000 0.437 66 E N -0.642 119.537 120.200 -0.036 0.000 2.150 66 E HA -0.145 4.203 4.350 -0.004 0.000 0.193 66 E C 2.013 178.625 176.600 0.020 0.000 0.985 66 E CA 1.515 57.899 56.400 -0.026 0.000 0.814 66 E CB -0.271 29.420 29.700 -0.015 0.000 0.752 66 E HN 0.545 nan 8.360 nan 0.000 0.466 67 T N 2.126 116.699 114.554 0.032 0.000 2.595 67 T HA -0.155 4.192 4.350 -0.004 0.000 0.264 67 T C 2.147 176.911 174.700 0.107 0.000 1.058 67 T CA 1.018 63.153 62.100 0.059 0.000 1.166 67 T CB -0.510 68.377 68.868 0.033 0.000 0.863 67 T HN 0.114 nan 8.240 nan 0.000 0.415 68 L N 0.300 121.580 121.223 0.095 0.000 2.034 68 L HA -0.200 4.137 4.340 -0.004 0.000 0.217 68 L C 2.494 179.452 176.870 0.146 0.000 1.077 68 L CA 1.499 56.426 54.840 0.145 0.000 0.769 68 L CB -0.539 41.573 42.059 0.088 0.000 0.890 68 L HN 0.298 nan 8.230 nan 0.000 0.435 69 L N -1.478 119.780 121.223 0.059 0.000 2.156 69 L HA -0.156 4.182 4.340 -0.004 0.000 0.208 69 L C 2.720 179.623 176.870 0.055 0.000 1.095 69 L CA 0.731 55.592 54.840 0.035 0.000 0.770 69 L CB -0.514 41.501 42.059 -0.074 0.000 0.914 69 L HN 0.210 nan 8.230 nan 0.000 0.439 70 R N -0.168 120.382 120.500 0.083 0.000 2.080 70 R HA -0.257 4.081 4.340 -0.004 0.000 0.236 70 R C 2.471 178.879 176.300 0.181 0.000 1.137 70 R CA 2.115 58.296 56.100 0.134 0.000 0.943 70 R CB -0.613 29.800 30.300 0.188 0.000 0.846 70 R HN 0.306 nan 8.270 nan 0.000 0.431 71 Y N -0.162 120.188 120.300 0.083 0.000 2.114 71 Y HA -0.383 4.165 4.550 -0.003 0.000 0.282 71 Y C 2.253 178.191 175.900 0.063 0.000 1.165 71 Y CA 2.109 60.260 58.100 0.084 0.000 1.148 71 Y CB -0.432 38.076 38.460 0.080 0.000 0.972 71 Y HN 0.242 nan 8.280 nan 0.000 0.504 72 Y N 1.450 121.639 120.300 -0.184 0.000 2.128 72 Y HA -0.315 4.232 4.550 -0.005 0.000 0.284 72 Y C 2.230 177.958 175.900 -0.287 0.000 1.154 72 Y CA 2.141 60.073 58.100 -0.280 0.000 1.149 72 Y CB -0.772 37.586 38.460 -0.170 0.000 0.976 72 Y HN 0.203 nan 8.280 nan 0.000 0.505 73 D N -0.209 120.023 120.400 -0.281 0.000 2.149 73 D HA -0.234 4.403 4.640 -0.004 0.000 0.194 73 D C 2.080 178.121 176.300 -0.433 0.000 1.001 73 D CA 1.740 55.364 54.000 -0.627 0.000 0.849 73 D CB -0.361 39.710 40.800 -1.215 0.000 0.939 73 D HN 0.392 nan 8.370 nan 0.000 0.449 74 Q N 0.100 119.831 119.800 -0.116 0.000 2.016 74 Q HA -0.060 4.278 4.340 -0.004 0.000 0.200 74 Q C 2.217 178.215 176.000 -0.003 0.000 0.978 74 Q CA 0.784 56.699 55.803 0.186 0.000 0.833 74 Q CB -0.356 28.561 28.738 0.297 0.000 0.895 74 Q HN 0.211 nan 8.270 nan 0.000 0.427 75 I N 0.132 120.546 120.570 -0.261 0.000 2.185 75 I HA -0.388 3.779 4.170 -0.004 0.000 0.246 75 I C 2.287 178.237 176.117 -0.278 0.000 1.088 75 I CA 1.240 62.335 61.300 -0.341 0.000 1.347 75 I CB -1.415 36.232 38.000 -0.589 0.000 1.041 75 I HN 0.329 nan 8.210 nan 0.000 0.415 76 C N 0.668 119.742 119.300 -0.377 0.000 2.435 76 C HA -0.076 4.382 4.460 -0.004 0.000 0.279 76 C C 2.721 177.656 174.990 -0.092 0.000 1.321 76 C CA 1.151 59.992 59.018 -0.296 0.000 1.752 76 C CB -1.087 26.379 27.740 -0.456 0.000 1.959 76 C HN 0.555 nan 8.230 nan 0.000 0.500 77 S N -0.273 115.430 115.700 0.005 0.000 2.605 77 S HA 0.258 4.726 4.470 -0.004 0.000 0.217 77 S C 1.183 175.876 174.600 0.154 0.000 0.958 77 S CA 0.269 58.546 58.200 0.129 0.000 0.919 77 S CB -0.194 63.173 63.200 0.279 0.000 0.780 77 S HN 0.622 nan 8.310 nan 0.000 0.507 78 I N 0.705 121.341 120.570 0.110 0.000 3.941 78 I HA 0.147 4.314 4.170 -0.004 0.000 0.321 78 I C 2.178 178.423 176.117 0.214 0.000 1.284 78 I CA 0.389 61.781 61.300 0.152 0.000 1.226 78 I CB 0.340 38.376 38.000 0.059 0.000 1.045 78 I HN 0.233 nan 8.210 nan 0.000 0.420 79 E N 1.365 121.636 120.200 0.119 0.000 2.112 79 E HA -0.124 4.224 4.350 -0.004 0.000 0.190 79 E C -0.763 175.924 176.600 0.146 0.000 0.979 79 E CA 1.109 57.589 56.400 0.133 0.000 0.814 79 E CB -0.316 29.416 29.700 0.053 0.000 0.762 79 E HN 0.355 nan 8.360 nan 0.000 0.460 80 P HA -0.080 nan 4.420 nan 0.000 0.217 80 P C 0.697 178.026 177.300 0.047 0.000 1.151 80 P CA 1.088 64.232 63.100 0.074 0.000 0.828 80 P CB 0.181 31.915 31.700 0.057 0.000 0.788 81 K N -1.381 119.040 120.400 0.035 0.000 2.148 81 K HA 0.038 4.355 4.320 -0.004 0.000 0.204 81 K C 0.265 176.654 176.600 -0.351 0.000 1.050 81 K CA 0.911 57.099 56.287 -0.165 0.000 0.942 81 K CB -0.357 32.021 32.500 -0.204 0.000 0.724 81 K HN 0.161 nan 8.250 nan 0.000 0.446 82 F N -0.257 119.765 119.950 0.121 0.000 2.547 82 F HA 0.302 4.826 4.527 -0.004 0.000 0.316 82 F C -2.318 173.624 175.800 0.236 0.000 1.121 82 F CA -2.986 55.142 58.000 0.212 0.000 0.911 82 F CB 1.900 41.071 39.000 0.284 0.000 1.179 82 F HN -0.283 nan 8.300 nan 0.000 0.443 83 P HA 0.148 nan 4.420 nan 0.000 0.268 83 P C -0.331 176.946 177.300 -0.039 0.000 1.282 83 P CA 0.731 63.927 63.100 0.159 0.000 0.880 83 P CB 0.061 31.861 31.700 0.168 0.000 0.971 84 F N 0.501 120.514 119.950 0.105 0.000 2.754 84 F HA -0.000 4.524 4.527 -0.004 0.000 0.316 84 F C 1.661 177.498 175.800 0.063 0.000 0.959 84 F CA 0.161 58.209 58.000 0.080 0.000 1.148 84 F CB 0.350 39.414 39.000 0.108 0.000 0.951 84 F HN 0.095 nan 8.300 nan 0.000 0.625 85 S N -0.647 115.191 115.700 0.230 0.000 2.660 85 S HA 0.183 4.650 4.470 -0.004 0.000 0.227 85 S C 0.760 175.410 174.600 0.083 0.000 0.948 85 S CA -0.049 58.234 58.200 0.139 0.000 0.948 85 S CB -0.140 63.127 63.200 0.112 0.000 0.779 85 S HN 0.399 nan 8.310 nan 0.000 0.487 86 E N 1.576 121.814 120.200 0.064 0.000 2.357 86 E HA 0.182 4.529 4.350 -0.004 0.000 0.202 86 E C -0.070 176.511 176.600 -0.032 0.000 0.855 86 E CA -0.413 55.999 56.400 0.021 0.000 1.048 86 E CB -0.071 29.646 29.700 0.029 0.000 1.037 86 E HN 0.465 nan 8.360 nan 0.000 0.499 87 N N 1.837 120.475 118.700 -0.103 0.000 2.601 87 N HA -0.292 4.445 4.740 -0.004 0.000 0.298 87 N C -0.401 174.990 175.510 -0.198 0.000 1.227 87 N CA 0.499 53.409 53.050 -0.234 0.000 0.732 87 N CB -0.115 38.318 38.487 -0.090 0.000 0.964 87 N HN 0.253 nan 8.380 nan 0.000 0.549 88 Q N -0.847 118.796 119.800 -0.261 0.000 6.606 88 Q HA -0.197 4.141 4.340 -0.004 0.000 0.318 88 Q C 0.194 175.733 176.000 -0.769 0.000 1.854 88 Q CA 1.829 57.375 55.803 -0.428 0.000 0.454 88 Q CB -0.988 27.561 28.738 -0.314 0.000 0.175 88 Q HN 0.719 nan 8.270 nan 0.000 0.765 89 I N 0.336 120.378 120.570 -0.880 0.000 2.924 89 I HA 0.394 4.562 4.170 -0.004 0.000 0.316 89 I C 0.810 176.614 176.117 -0.521 0.000 1.014 89 I CA -0.534 60.253 61.300 -0.855 0.000 1.106 89 I CB 1.701 39.141 38.000 -0.933 0.000 1.311 89 I HN 0.457 nan 8.210 nan 0.000 0.502 90 C N 4.617 123.745 119.300 -0.286 0.000 2.534 90 C HA 0.497 4.954 4.460 -0.004 0.000 0.285 90 C C -0.024 174.920 174.990 -0.076 0.000 1.505 90 C CA -0.325 58.604 59.018 -0.148 0.000 1.715 90 C CB -1.723 25.940 27.740 -0.129 0.000 2.935 90 C HN 0.473 nan 8.230 nan 0.000 0.540 91 L N 1.473 122.691 121.223 -0.008 0.000 2.295 91 L HA 0.476 4.813 4.340 -0.004 0.000 0.285 91 L C 0.247 176.900 176.870 -0.362 0.000 1.035 91 L CA 0.322 55.047 54.840 -0.191 0.000 0.806 91 L CB 1.874 43.807 42.059 -0.210 0.000 1.214 91 L HN 0.155 nan 8.230 nan 0.000 0.426 92 T N 3.312 117.601 114.554 -0.441 0.000 2.833 92 T HA 0.505 4.853 4.350 -0.004 0.000 0.297 92 T C -0.571 173.908 174.700 -0.369 0.000 1.015 92 T CA -0.317 61.591 62.100 -0.320 0.000 0.963 92 T CB 0.239 69.048 68.868 -0.099 0.000 0.955 92 T HN 0.086 nan 8.240 nan 0.000 0.449 93 F N 1.784 121.857 119.950 0.204 0.000 2.408 93 F HA 0.490 5.014 4.527 -0.005 0.000 0.344 93 F C 1.115 177.113 175.800 0.330 0.000 1.112 93 F CA -0.834 57.295 58.000 0.215 0.000 1.096 93 F CB 1.209 40.400 39.000 0.318 0.000 1.129 93 F HN 0.270 nan 8.300 nan 0.000 0.486 94 T N 2.736 117.453 114.554 0.271 0.000 2.809 94 T HA 0.379 4.726 4.350 -0.004 0.000 0.284 94 T C -1.361 173.367 174.700 0.047 0.000 0.992 94 T CA -0.619 61.626 62.100 0.242 0.000 0.957 94 T CB 0.413 69.337 68.868 0.094 0.000 0.942 94 T HN 0.437 nan 8.240 nan 0.000 0.439 95 W N 2.301 123.703 121.300 0.170 0.000 2.883 95 W HA 0.584 5.241 4.660 -0.004 0.000 0.335 95 W C -0.314 176.242 176.519 0.062 0.000 1.083 95 W CA -1.046 56.331 57.345 0.053 0.000 1.233 95 W CB 1.277 30.694 29.460 -0.072 0.000 1.412 95 W HN 0.307 nan 8.180 nan 0.000 0.490 96 K N 1.797 122.341 120.400 0.240 0.000 2.185 96 K HA 0.109 4.427 4.320 -0.004 0.000 0.271 96 K C 0.026 176.677 176.600 0.084 0.000 1.013 96 K CA -0.507 55.862 56.287 0.138 0.000 0.943 96 K CB 0.572 33.118 32.500 0.078 0.000 0.998 96 K HN 0.335 nan 8.250 nan 0.000 0.468 97 D N 1.512 121.931 120.400 0.032 0.000 2.458 97 D HA -0.024 4.614 4.640 -0.004 0.000 0.243 97 D C 0.511 176.716 176.300 -0.159 0.000 1.146 97 D CA 0.042 54.004 54.000 -0.065 0.000 0.877 97 D CB 1.102 41.903 40.800 0.001 0.000 1.176 97 D HN 0.581 nan 8.370 nan 0.000 0.461 98 A N 3.761 126.327 122.820 -0.422 0.000 2.070 98 A HA -0.117 4.200 4.320 -0.004 0.000 0.220 98 A C 1.360 178.643 177.584 -0.501 0.000 1.159 98 A CA 1.029 52.734 52.037 -0.554 0.000 0.656 98 A CB -0.260 18.255 19.000 -0.809 0.000 0.800 98 A HN 0.684 nan 8.150 nan 0.000 0.453 99 F N -1.613 118.376 119.950 0.064 0.000 2.577 99 F HA 0.202 4.726 4.527 -0.004 0.000 0.276 99 F C 0.521 176.355 175.800 0.056 0.000 1.032 99 F CA -0.567 57.474 58.000 0.069 0.000 1.297 99 F CB 0.252 39.292 39.000 0.066 0.000 1.061 99 F HN -0.038 nan 8.300 nan 0.000 0.680 100 D N 2.458 122.986 120.400 0.214 0.000 2.344 100 D HA 0.036 4.674 4.640 -0.004 0.000 0.253 100 D C 0.922 177.284 176.300 0.103 0.000 1.255 100 D CA 0.074 54.160 54.000 0.144 0.000 0.894 100 D CB 0.973 41.842 40.800 0.115 0.000 1.067 100 D HN 0.393 nan 8.370 nan 0.000 0.492 101 K N 2.650 123.110 120.400 0.100 0.000 2.209 101 K HA 0.058 4.375 4.320 -0.004 0.000 0.204 101 K C 1.195 177.835 176.600 0.067 0.000 1.048 101 K CA 0.451 56.784 56.287 0.078 0.000 0.940 101 K CB -0.221 32.323 32.500 0.073 0.000 0.729 101 K HN 0.451 nan 8.250 nan 0.000 0.451 102 G N 0.553 109.397 108.800 0.073 0.000 2.814 102 G HA2 -0.244 3.713 3.960 -0.004 0.000 0.677 102 G HA3 -0.244 3.713 3.960 -0.004 0.000 0.677 102 G C -0.720 174.225 174.900 0.075 0.000 1.429 102 G CA -0.260 44.883 45.100 0.072 0.000 0.868 102 G HN 0.262 nan 8.290 nan 0.000 0.553 103 S N -0.890 114.866 115.700 0.094 0.000 2.549 103 S HA 0.366 4.833 4.470 -0.004 0.000 0.279 103 S C 1.587 176.237 174.600 0.084 0.000 1.321 103 S CA -0.431 57.841 58.200 0.120 0.000 1.054 103 S CB 0.544 63.870 63.200 0.210 0.000 0.899 103 S HN 0.828 nan 8.310 nan 0.000 0.497 104 L N 5.092 126.326 121.223 0.017 0.000 2.675 104 L HA 0.219 4.556 4.340 -0.004 0.000 0.238 104 L C 0.480 177.275 176.870 -0.125 0.000 1.155 104 L CA 0.795 55.601 54.840 -0.056 0.000 0.881 104 L CB -0.840 41.159 42.059 -0.101 0.000 1.008 104 L HN 0.624 nan 8.230 nan 0.000 0.443 105 F N 0.086 120.048 119.950 0.019 0.000 2.752 105 F HA 0.482 5.006 4.527 -0.004 0.000 0.332 105 F C 1.335 177.145 175.800 0.017 0.000 1.188 105 F CA 0.047 58.057 58.000 0.017 0.000 1.296 105 F CB -0.218 38.791 39.000 0.016 0.000 1.526 105 F HN 0.164 nan 8.300 nan 0.000 0.576 106 G N -0.248 108.642 108.800 0.150 0.000 2.292 106 G HA2 0.296 4.253 3.960 -0.004 0.000 0.194 106 G HA3 0.296 4.253 3.960 -0.004 0.000 0.194 106 G C -0.516 174.422 174.900 0.065 0.000 1.329 106 G CA -0.400 44.761 45.100 0.102 0.000 1.100 106 G HN 0.545 nan 8.290 nan 0.000 0.470 107 G N -0.771 108.064 108.800 0.059 0.000 3.175 107 G HA2 0.684 4.642 3.960 -0.004 0.000 0.255 107 G HA3 0.684 4.642 3.960 -0.004 0.000 0.255 107 G C 0.390 175.320 174.900 0.050 0.000 1.352 107 G CA 0.832 45.960 45.100 0.047 0.000 1.037 107 G HN 1.401 nan 8.290 nan 0.000 0.556 108 S N -1.800 113.928 115.700 0.046 0.000 2.586 108 S HA 0.134 4.602 4.470 -0.004 0.000 0.256 108 S C 0.245 174.879 174.600 0.057 0.000 1.392 108 S CA -0.132 58.098 58.200 0.051 0.000 0.983 108 S CB 0.773 64.002 63.200 0.048 0.000 0.897 108 S HN 0.449 nan 8.310 nan 0.000 0.566 109 V N 2.876 122.827 119.914 0.060 0.000 2.318 109 V HA 0.330 4.448 4.120 -0.004 0.000 0.271 109 V C -0.352 175.787 176.094 0.074 0.000 1.030 109 V CA -0.385 61.953 62.300 0.063 0.000 0.844 109 V CB 0.313 32.173 31.823 0.062 0.000 1.015 109 V HN 0.704 nan 8.190 nan 0.000 0.460 110 K N 5.088 125.537 120.400 0.081 0.000 2.340 110 K HA 0.896 5.214 4.320 -0.004 0.000 0.244 110 K C -1.145 175.528 176.600 0.122 0.000 0.973 110 K CA -0.874 55.481 56.287 0.114 0.000 0.828 110 K CB 2.345 34.903 32.500 0.097 0.000 1.226 110 K HN 0.377 nan 8.250 nan 0.000 0.437 111 L N 0.526 121.867 121.223 0.196 0.000 2.528 111 L HA 0.684 5.022 4.340 -0.004 0.000 0.267 111 L C -1.576 175.444 176.870 0.250 0.000 0.961 111 L CA -0.459 54.469 54.840 0.147 0.000 0.866 111 L CB 1.758 43.851 42.059 0.056 0.000 1.248 111 L HN 0.832 nan 8.230 nan 0.000 0.404 112 A N 6.074 128.977 122.820 0.138 0.000 2.290 112 A HA 0.885 5.203 4.320 -0.004 0.000 0.310 112 A C -1.120 176.509 177.584 0.074 0.000 1.202 112 A CA -0.381 51.765 52.037 0.182 0.000 0.837 112 A CB 0.585 19.648 19.000 0.106 0.000 1.139 112 A HN 0.752 nan 8.150 nan 0.000 0.509 113 L N 1.322 122.657 121.223 0.187 0.000 2.549 113 L HA 0.485 4.822 4.340 -0.004 0.000 0.259 113 L C 0.181 177.199 176.870 0.245 0.000 0.934 113 L CA -0.726 54.176 54.840 0.105 0.000 0.865 113 L CB 2.303 44.280 42.059 -0.137 0.000 1.352 113 L HN 0.786 nan 8.230 nan 0.000 0.410 114 A N 1.801 124.714 122.820 0.155 0.000 3.091 114 A HA 0.515 4.833 4.320 -0.004 0.000 0.264 114 A C 0.083 177.860 177.584 0.323 0.000 1.673 114 A CA 0.114 52.257 52.037 0.177 0.000 1.362 114 A CB -0.143 18.922 19.000 0.107 0.000 1.137 114 A HN 0.445 nan 8.150 nan 0.000 0.617 115 S N 0.448 116.392 115.700 0.408 0.000 2.575 115 S HA 0.469 4.936 4.470 -0.004 0.000 0.278 115 S C 0.368 175.114 174.600 0.243 0.000 1.139 115 S CA -0.540 57.862 58.200 0.337 0.000 0.954 115 S CB 0.883 64.244 63.200 0.270 0.000 1.054 115 S HN 0.319 nan 8.310 nan 0.000 0.483 116 L N 5.060 126.234 121.223 -0.080 0.000 2.072 116 L HA 0.242 4.579 4.340 -0.004 0.000 0.205 116 L C 2.546 179.339 176.870 -0.127 0.000 1.079 116 L CA 2.463 57.147 54.840 -0.260 0.000 0.752 116 L CB -1.266 40.537 42.059 -0.427 0.000 0.906 116 L HN 0.946 nan 8.230 nan 0.000 0.436 117 G N -1.209 107.584 108.800 -0.011 0.000 2.624 117 G HA2 -0.439 3.519 3.960 -0.004 0.000 0.221 117 G HA3 -0.439 3.519 3.960 -0.004 0.000 0.221 117 G C 1.661 176.600 174.900 0.066 0.000 1.169 117 G CA 1.452 46.572 45.100 0.033 0.000 0.771 117 G HN 0.442 nan 8.290 nan 0.000 0.598 118 Y N 1.763 122.048 120.300 -0.026 0.000 2.200 118 Y HA -0.062 4.486 4.550 -0.004 0.000 0.290 118 Y C 2.707 178.506 175.900 -0.168 0.000 1.137 118 Y CA 1.799 59.870 58.100 -0.048 0.000 1.163 118 Y CB -0.546 37.958 38.460 0.073 0.000 0.988 118 Y HN 0.348 nan 8.280 nan 0.000 0.518 119 E N 1.116 121.165 120.200 -0.252 0.000 2.023 119 E HA -0.247 4.101 4.350 -0.004 0.000 0.196 119 E C 2.137 178.500 176.600 -0.395 0.000 1.003 119 E CA 2.578 58.685 56.400 -0.488 0.000 0.809 119 E CB -0.438 28.695 29.700 -0.944 0.000 0.755 119 E HN 0.624 nan 8.360 nan 0.000 0.449 120 K N -0.509 119.728 120.400 -0.273 0.000 2.211 120 K HA 0.015 4.333 4.320 -0.004 0.000 0.203 120 K C 2.235 178.839 176.600 0.006 0.000 1.050 120 K CA 1.481 57.699 56.287 -0.115 0.000 0.945 120 K CB -0.147 32.263 32.500 -0.150 0.000 0.732 120 K HN -0.063 nan 8.250 nan 0.000 0.451 121 S N 0.828 116.456 115.700 -0.120 0.000 2.371 121 S HA -0.076 4.392 4.470 -0.004 0.000 0.224 121 S C 2.028 176.473 174.600 -0.258 0.000 1.029 121 S CA 1.130 59.264 58.200 -0.111 0.000 0.978 121 S CB -0.260 62.897 63.200 -0.071 0.000 0.833 121 S HN 0.485 nan 8.310 nan 0.000 0.466 122 C N 0.673 119.590 119.300 -0.639 0.000 2.464 122 C HA 0.146 4.604 4.460 -0.004 0.000 0.278 122 C C 2.549 177.126 174.990 -0.688 0.000 1.375 122 C CA -0.151 58.250 59.018 -1.028 0.000 1.761 122 C CB -1.204 25.044 27.740 -2.488 0.000 1.944 122 C HN 0.357 nan 8.230 nan 0.000 0.509 123 V N 0.874 120.548 119.914 -0.400 0.000 2.307 123 V HA -0.168 3.950 4.120 -0.004 0.000 0.245 123 V C 2.435 178.498 176.094 -0.052 0.000 1.045 123 V CA 1.818 64.100 62.300 -0.030 0.000 1.024 123 V CB -0.615 31.279 31.823 0.118 0.000 0.651 123 V HN 0.458 nan 8.190 nan 0.000 0.449 124 L N -0.531 120.598 121.223 -0.156 0.000 2.079 124 L HA -0.174 4.164 4.340 -0.004 0.000 0.210 124 L C 2.128 178.867 176.870 -0.217 0.000 1.081 124 L CA 1.951 56.579 54.840 -0.352 0.000 0.752 124 L CB -0.911 40.874 42.059 -0.457 0.000 0.896 124 L HN 0.363 nan 8.230 nan 0.000 0.433 125 F N 0.422 120.238 119.950 -0.224 0.000 2.065 125 F HA -0.321 4.203 4.527 -0.005 0.000 0.298 125 F C 2.256 178.001 175.800 -0.090 0.000 1.112 125 F CA 2.177 60.104 58.000 -0.121 0.000 1.212 125 F CB -0.324 38.616 39.000 -0.100 0.000 0.975 125 F HN 0.243 nan 8.300 nan 0.000 0.476 126 N N -0.403 118.382 118.700 0.142 0.000 2.270 126 N HA -0.134 4.604 4.740 -0.004 0.000 0.181 126 N C 1.934 177.448 175.510 0.008 0.000 1.016 126 N CA 1.329 54.459 53.050 0.134 0.000 0.870 126 N CB -0.868 37.756 38.487 0.228 0.000 0.979 126 N HN 0.330 nan 8.380 nan 0.000 0.431 127 C N 0.503 119.783 119.300 -0.033 0.000 2.413 127 C HA -0.047 4.411 4.460 -0.004 0.000 0.276 127 C C 2.800 177.798 174.990 0.014 0.000 1.236 127 C CA 0.843 59.858 59.018 -0.004 0.000 1.735 127 C CB -1.260 26.494 27.740 0.023 0.000 2.031 127 C HN 0.491 nan 8.230 nan 0.000 0.474 128 A N 0.598 123.266 122.820 -0.254 0.000 1.858 128 A HA 0.020 4.338 4.320 -0.004 0.000 0.216 128 A C 2.389 179.747 177.584 -0.376 0.000 1.190 128 A CA 2.334 54.008 52.037 -0.605 0.000 0.617 128 A CB -1.098 16.862 19.000 -1.734 0.000 0.827 128 A HN 0.594 nan 8.150 nan 0.000 0.443 129 A N -0.716 121.921 122.820 -0.305 0.000 1.883 129 A HA -0.063 4.255 4.320 -0.004 0.000 0.217 129 A C 2.159 179.763 177.584 0.032 0.000 1.186 129 A CA 1.835 53.850 52.037 -0.036 0.000 0.624 129 A CB -0.698 18.287 19.000 -0.025 0.000 0.822 129 A HN 0.593 nan 8.150 nan 0.000 0.444 130 L N -0.185 121.045 121.223 0.012 0.000 1.989 130 L HA -0.111 4.227 4.340 -0.004 0.000 0.211 130 L C 2.819 179.699 176.870 0.016 0.000 1.071 130 L CA 2.259 57.109 54.840 0.016 0.000 0.749 130 L CB -0.981 41.081 42.059 0.005 0.000 0.890 130 L HN 0.393 nan 8.230 nan 0.000 0.431 131 A N -0.996 121.847 122.820 0.037 0.000 1.940 131 A HA -0.347 3.971 4.320 -0.004 0.000 0.221 131 A C 2.530 180.145 177.584 0.052 0.000 1.190 131 A CA 2.826 54.937 52.037 0.123 0.000 0.647 131 A CB -1.312 17.801 19.000 0.188 0.000 0.821 131 A HN 0.693 nan 8.150 nan 0.000 0.457 132 S N -1.005 114.736 115.700 0.068 0.000 2.406 132 S HA -0.188 4.279 4.470 -0.004 0.000 0.228 132 S C 1.955 176.588 174.600 0.055 0.000 1.020 132 S CA 1.255 59.525 58.200 0.117 0.000 0.965 132 S CB -0.494 62.876 63.200 0.284 0.000 0.798 132 S HN 0.690 nan 8.310 nan 0.000 0.488 133 Q N 0.432 120.258 119.800 0.042 0.000 2.119 133 Q HA 0.075 4.412 4.340 -0.004 0.000 0.201 133 Q C 2.179 178.139 176.000 -0.067 0.000 0.972 133 Q CA 1.564 57.378 55.803 0.019 0.000 0.847 133 Q CB -0.313 28.442 28.738 0.028 0.000 0.903 133 Q HN 0.628 nan 8.270 nan 0.000 0.433 134 I N 0.291 120.777 120.570 -0.140 0.000 2.277 134 I HA -0.194 3.974 4.170 -0.004 0.000 0.243 134 I C 2.420 178.310 176.117 -0.378 0.000 1.094 134 I CA 0.690 61.839 61.300 -0.253 0.000 1.393 134 I CB -0.357 37.440 38.000 -0.339 0.000 1.078 134 I HN 0.120 nan 8.210 nan 0.000 0.417 135 A N 0.916 123.445 122.820 -0.484 0.000 1.917 135 A HA -0.231 4.086 4.320 -0.004 0.000 0.219 135 A C 2.408 179.689 177.584 -0.506 0.000 1.182 135 A CA 2.097 53.713 52.037 -0.702 0.000 0.633 135 A CB -0.871 17.326 19.000 -1.339 0.000 0.819 135 A HN 0.445 nan 8.150 nan 0.000 0.448 136 A N -1.213 121.459 122.820 -0.247 0.000 2.209 136 A HA 0.040 4.358 4.320 -0.004 0.000 0.212 136 A C 1.784 179.337 177.584 -0.052 0.000 1.158 136 A CA 1.486 53.507 52.037 -0.025 0.000 0.742 136 A CB -0.337 18.779 19.000 0.193 0.000 0.790 136 A HN 0.650 nan 8.150 nan 0.000 0.472 137 E N -0.453 119.680 120.200 -0.112 0.000 2.340 137 E HA -0.008 4.339 4.350 -0.004 0.000 0.194 137 E C 0.275 176.820 176.600 -0.092 0.000 0.996 137 E CA -0.128 56.228 56.400 -0.073 0.000 0.869 137 E CB 0.085 29.733 29.700 -0.088 0.000 0.835 137 E HN 0.496 nan 8.360 nan 0.000 0.493 138 Q N 0.971 120.676 119.800 -0.158 0.000 2.392 138 Q HA 0.010 4.347 4.340 -0.004 0.000 0.262 138 Q C -0.260 175.680 176.000 -0.100 0.000 1.003 138 Q CA 0.035 55.750 55.803 -0.148 0.000 0.888 138 Q CB 0.519 29.136 28.738 -0.202 0.000 1.260 138 Q HN 0.077 nan 8.270 nan 0.000 0.435 139 N N 1.577 120.234 118.700 -0.073 0.000 2.408 139 N HA 0.092 4.829 4.740 -0.004 0.000 0.257 139 N C -0.003 175.478 175.510 -0.048 0.000 1.064 139 N CA 0.055 53.081 53.050 -0.041 0.000 0.952 139 N CB 0.355 38.824 38.487 -0.030 0.000 1.093 139 N HN 0.523 nan 8.380 nan 0.000 0.490 140 L N 1.539 122.745 121.223 -0.028 0.000 2.567 140 L HA 0.190 4.528 4.340 -0.004 0.000 0.225 140 L C 0.920 177.783 176.870 -0.013 0.000 1.119 140 L CA 0.085 54.910 54.840 -0.026 0.000 0.871 140 L CB -0.048 42.015 42.059 0.007 0.000 1.036 140 L HN 0.517 nan 8.230 nan 0.000 0.459 141 D N 1.002 121.398 120.400 -0.007 0.000 2.332 141 D HA -0.043 4.595 4.640 -0.004 0.000 0.244 141 D C 0.080 176.367 176.300 -0.021 0.000 1.136 141 D CA 0.263 54.257 54.000 -0.010 0.000 0.884 141 D CB 0.053 40.852 40.800 -0.001 0.000 0.906 141 D HN 0.137 nan 8.370 nan 0.000 0.520 142 N N 0.085 118.765 118.700 -0.032 0.000 2.336 142 N HA 0.011 4.749 4.740 -0.004 0.000 0.290 142 N C -0.111 175.370 175.510 -0.048 0.000 1.058 142 N CA -0.350 52.677 53.050 -0.038 0.000 0.865 142 N CB 1.944 40.407 38.487 -0.040 0.000 1.581 142 N HN -0.230 nan 8.380 nan 0.000 0.480 143 D N 1.685 122.058 120.400 -0.045 0.000 2.218 143 D HA -0.128 4.509 4.640 -0.004 0.000 0.204 143 D C 1.131 177.394 176.300 -0.062 0.000 0.976 143 D CA 1.400 55.368 54.000 -0.053 0.000 0.853 143 D CB 0.584 41.359 40.800 -0.042 0.000 0.939 143 D HN 0.581 nan 8.370 nan 0.000 0.481 144 E N -0.934 119.232 120.200 -0.057 0.000 2.190 144 E HA 0.120 4.468 4.350 -0.004 0.000 0.191 144 E C 2.017 178.571 176.600 -0.077 0.000 0.978 144 E CA 0.857 57.221 56.400 -0.060 0.000 0.839 144 E CB -0.466 29.204 29.700 -0.050 0.000 0.787 144 E HN 0.278 nan 8.360 nan 0.000 0.473 145 G N 1.264 110.016 108.800 -0.081 0.000 2.514 145 G HA2 -0.280 3.677 3.960 -0.004 0.000 0.217 145 G HA3 -0.280 3.677 3.960 -0.004 0.000 0.217 145 G C 1.357 176.185 174.900 -0.121 0.000 1.198 145 G CA 1.060 46.099 45.100 -0.102 0.000 0.780 145 G HN 0.235 nan 8.290 nan 0.000 0.565 146 L N 0.952 122.110 121.223 -0.107 0.000 2.010 146 L HA -0.162 4.176 4.340 -0.004 0.000 0.219 146 L C 2.712 179.494 176.870 -0.147 0.000 1.077 146 L CA 2.402 57.167 54.840 -0.123 0.000 0.773 146 L CB -0.922 41.067 42.059 -0.116 0.000 0.892 146 L HN 0.334 nan 8.230 nan 0.000 0.436 147 K N -0.849 119.476 120.400 -0.126 0.000 2.148 147 K HA -0.113 4.205 4.320 -0.004 0.000 0.204 147 K C 2.126 178.682 176.600 -0.074 0.000 1.050 147 K CA 1.050 57.268 56.287 -0.115 0.000 0.942 147 K CB -0.066 32.386 32.500 -0.079 0.000 0.724 147 K HN 0.282 nan 8.250 nan 0.000 0.446 148 I N 0.334 120.857 120.570 -0.078 0.000 2.406 148 I HA -0.173 3.994 4.170 -0.004 0.000 0.249 148 I C 2.297 178.361 176.117 -0.088 0.000 1.122 148 I CA 0.823 62.093 61.300 -0.049 0.000 1.431 148 I CB -0.176 37.739 38.000 -0.143 0.000 1.087 148 I HN 0.219 nan 8.210 nan 0.000 0.424 149 A N 0.789 123.497 122.820 -0.186 0.000 1.877 149 A HA -0.162 4.155 4.320 -0.004 0.000 0.216 149 A C 2.530 180.050 177.584 -0.106 0.000 1.186 149 A CA 1.851 53.717 52.037 -0.284 0.000 0.620 149 A CB -0.872 17.983 19.000 -0.242 0.000 0.822 149 A HN 0.404 nan 8.150 nan 0.000 0.443 150 A N -0.235 122.568 122.820 -0.029 0.000 1.877 150 A HA -0.171 4.147 4.320 -0.004 0.000 0.216 150 A C 2.105 179.750 177.584 0.101 0.000 1.186 150 A CA 2.288 54.347 52.037 0.036 0.000 0.620 150 A CB -0.493 18.374 19.000 -0.222 0.000 0.822 150 A HN 0.508 nan 8.150 nan 0.000 0.443 151 K N -1.034 119.400 120.400 0.057 0.000 2.032 151 K HA -0.219 4.098 4.320 -0.004 0.000 0.209 151 K C 1.866 178.495 176.600 0.048 0.000 1.048 151 K CA 2.078 58.398 56.287 0.055 0.000 0.927 151 K CB -0.353 32.159 32.500 0.021 0.000 0.712 151 K HN 0.631 nan 8.250 nan 0.000 0.441 152 H N -1.682 117.345 119.070 -0.073 0.000 2.428 152 H HA -0.008 4.546 4.556 -0.005 0.000 0.296 152 H C 1.396 176.722 175.328 -0.005 0.000 1.062 152 H CA 1.806 57.803 56.048 -0.085 0.000 1.350 152 H CB -0.054 29.567 29.762 -0.234 0.000 1.403 152 H HN 0.295 nan 8.280 nan 0.000 0.533 153 Y N 0.430 120.825 120.300 0.158 0.000 2.314 153 Y HA -0.185 4.363 4.550 -0.003 0.000 0.293 153 Y C 2.352 178.298 175.900 0.077 0.000 1.129 153 Y CA 0.685 58.852 58.100 0.112 0.000 1.201 153 Y CB 0.183 38.699 38.460 0.092 0.000 0.999 153 Y HN 0.245 nan 8.280 nan 0.000 0.541 154 Q N -0.901 119.034 119.800 0.225 0.000 2.187 154 Q HA -0.158 4.179 4.340 -0.004 0.000 0.199 154 Q C 1.925 177.952 176.000 0.046 0.000 0.957 154 Q CA 1.228 57.104 55.803 0.121 0.000 0.857 154 Q CB -0.220 28.592 28.738 0.124 0.000 0.929 154 Q HN 0.501 nan 8.270 nan 0.000 0.453 155 F N 1.231 121.140 119.950 -0.069 0.000 2.102 155 F HA -0.206 4.319 4.527 -0.003 0.000 0.298 155 F C 2.104 177.794 175.800 -0.184 0.000 1.105 155 F CA 1.513 59.422 58.000 -0.151 0.000 1.239 155 F CB -0.348 38.509 39.000 -0.238 0.000 0.991 155 F HN -0.001 nan 8.300 nan 0.000 0.474 156 A N -0.702 122.061 122.820 -0.095 0.000 1.902 156 A HA -0.198 4.119 4.320 -0.004 0.000 0.217 156 A C 2.357 179.762 177.584 -0.297 0.000 1.181 156 A CA 1.939 53.799 52.037 -0.296 0.000 0.623 156 A CB -1.526 17.480 19.000 0.010 0.000 0.818 156 A HN 0.502 nan 8.150 nan 0.000 0.443 157 S N -0.454 115.226 115.700 -0.033 0.000 2.353 157 S HA -0.094 4.374 4.470 -0.004 0.000 0.222 157 S C 2.080 176.627 174.600 -0.089 0.000 1.035 157 S CA 2.033 60.247 58.200 0.023 0.000 1.025 157 S CB -0.833 62.366 63.200 -0.002 0.000 0.902 157 S HN 0.721 nan 8.310 nan 0.000 0.440 158 G N 0.180 108.857 108.800 -0.203 0.000 2.448 158 G HA2 0.077 4.034 3.960 -0.004 0.000 0.219 158 G HA3 0.077 4.034 3.960 -0.004 0.000 0.219 158 G C 1.564 176.283 174.900 -0.302 0.000 1.127 158 G CA 0.951 45.918 45.100 -0.222 0.000 0.766 158 G HN 0.720 nan 8.290 nan 0.000 0.552 159 A N 0.397 122.880 122.820 -0.561 0.000 1.903 159 A HA 0.322 4.639 4.320 -0.004 0.000 0.213 159 A C 2.111 179.483 177.584 -0.353 0.000 1.185 159 A CA 0.695 52.352 52.037 -0.634 0.000 0.628 159 A CB -0.423 17.897 19.000 -1.133 0.000 0.830 159 A HN 0.300 nan 8.150 nan 0.000 0.446 160 F N -0.489 119.332 119.950 -0.216 0.000 2.126 160 F HA -0.216 4.309 4.527 -0.004 0.000 0.299 160 F C 2.155 177.919 175.800 -0.060 0.000 1.096 160 F CA 1.105 59.040 58.000 -0.108 0.000 1.255 160 F CB -0.289 38.654 39.000 -0.095 0.000 0.997 160 F HN 0.261 nan 8.300 nan 0.000 0.479 161 L N -0.006 121.281 121.223 0.105 0.000 2.046 161 L HA -0.232 4.106 4.340 -0.004 0.000 0.208 161 L C 2.327 179.218 176.870 0.035 0.000 1.077 161 L CA 1.940 56.811 54.840 0.051 0.000 0.747 161 L CB -1.123 40.942 42.059 0.009 0.000 0.896 161 L HN 0.124 nan 8.230 nan 0.000 0.432 162 H N -0.565 118.463 119.070 -0.070 0.000 2.319 162 H HA -0.172 4.381 4.556 -0.004 0.000 0.299 162 H C 2.168 177.480 175.328 -0.027 0.000 1.092 162 H CA 2.524 58.532 56.048 -0.066 0.000 1.302 162 H CB -0.155 29.532 29.762 -0.124 0.000 1.373 162 H HN 0.416 nan 8.280 nan 0.000 0.497 163 I N 0.320 120.925 120.570 0.058 0.000 2.208 163 I HA -0.294 3.874 4.170 -0.004 0.000 0.245 163 I C 2.623 178.747 176.117 0.011 0.000 1.097 163 I CA 1.630 62.958 61.300 0.046 0.000 1.363 163 I CB -0.387 37.695 38.000 0.137 0.000 1.051 163 I HN 0.309 nan 8.210 nan 0.000 0.413 164 K N 1.220 121.637 120.400 0.027 0.000 2.032 164 K HA -0.211 4.107 4.320 -0.004 0.000 0.209 164 K C 1.760 178.341 176.600 -0.032 0.000 1.048 164 K CA 1.642 57.936 56.287 0.012 0.000 0.927 164 K CB 0.015 32.528 32.500 0.021 0.000 0.712 164 K HN 0.266 nan 8.250 nan 0.000 0.441 165 E N -0.250 119.903 120.200 -0.079 0.000 2.478 165 E HA -0.079 4.269 4.350 -0.004 0.000 0.198 165 E C 1.390 177.913 176.600 -0.128 0.000 1.046 165 E CA 1.344 57.682 56.400 -0.104 0.000 0.870 165 E CB 0.424 30.046 29.700 -0.130 0.000 0.818 165 E HN 0.626 nan 8.360 nan 0.000 0.527 166 T N -3.638 110.833 114.554 -0.138 0.000 3.046 166 T HA 0.075 4.422 4.350 -0.004 0.000 0.270 166 T C 1.885 176.557 174.700 -0.046 0.000 0.920 166 T CA 0.468 62.496 62.100 -0.121 0.000 0.874 166 T CB -0.512 68.226 68.868 -0.215 0.000 1.214 166 T HN -0.016 nan 8.240 nan 0.000 0.536 167 V N 2.022 121.923 119.914 -0.022 0.000 2.282 167 V HA -0.097 4.020 4.120 -0.004 0.000 0.249 167 V C 2.530 178.632 176.094 0.014 0.000 1.057 167 V CA 1.685 63.992 62.300 0.012 0.000 1.032 167 V CB -1.366 30.474 31.823 0.027 0.000 0.645 167 V HN 0.434 nan 8.190 nan 0.000 0.447 168 L N 0.790 122.015 121.223 0.002 0.000 2.131 168 L HA -0.063 4.275 4.340 -0.004 0.000 0.206 168 L C 2.808 179.681 176.870 0.005 0.000 1.087 168 L CA 1.438 56.280 54.840 0.003 0.000 0.767 168 L CB -0.797 41.262 42.059 -0.000 0.000 0.917 168 L HN 0.347 nan 8.230 nan 0.000 0.441 169 S N 0.857 116.557 115.700 -0.000 0.000 2.365 169 S HA -0.247 4.221 4.470 -0.004 0.000 0.225 169 S C 2.090 176.700 174.600 0.017 0.000 1.039 169 S CA 1.523 59.725 58.200 0.004 0.000 1.033 169 S CB -0.473 62.723 63.200 -0.006 0.000 0.887 169 S HN 0.503 nan 8.310 nan 0.000 0.447 170 A N 0.400 123.233 122.820 0.022 0.000 2.081 170 A HA 0.363 4.680 4.320 -0.004 0.000 0.214 170 A C 1.949 179.567 177.584 0.057 0.000 1.158 170 A CA 0.287 52.348 52.037 0.040 0.000 0.724 170 A CB -0.223 18.800 19.000 0.038 0.000 0.826 170 A HN 0.396 nan 8.150 nan 0.000 0.463 171 L N -0.348 120.902 121.223 0.045 0.000 2.307 171 L HA -0.074 4.264 4.340 -0.004 0.000 0.211 171 L C 2.268 179.147 176.870 0.015 0.000 1.099 171 L CA 1.590 56.452 54.840 0.036 0.000 0.816 171 L CB -0.604 41.462 42.059 0.011 0.000 0.952 171 L HN 0.771 nan 8.230 nan 0.000 0.455 172 S N 0.037 115.747 115.700 0.017 0.000 1.728 172 S HA -0.399 4.068 4.470 -0.004 0.000 0.226 172 S C 1.030 175.626 174.600 -0.007 0.000 0.868 172 S CA 1.673 59.879 58.200 0.010 0.000 1.531 172 S CB -1.006 62.206 63.200 0.020 0.000 2.005 172 S HN 0.549 nan 8.310 nan 0.000 0.534 173 R N 2.281 122.765 120.500 -0.026 0.000 2.747 173 R HA 0.480 4.817 4.340 -0.004 0.000 0.278 173 R C 0.019 176.294 176.300 -0.042 0.000 1.153 173 R CA 0.073 56.148 56.100 -0.042 0.000 1.206 173 R CB 0.195 30.451 30.300 -0.074 0.000 1.161 173 R HN 0.523 nan 8.270 nan 0.000 0.589 174 E N 2.280 122.456 120.200 -0.040 0.000 2.217 174 E HA 0.162 4.510 4.350 -0.004 0.000 0.279 174 E C -2.078 174.498 176.600 -0.040 0.000 1.068 174 E CA -1.758 54.624 56.400 -0.029 0.000 0.882 174 E CB 0.730 30.419 29.700 -0.019 0.000 1.039 174 E HN 0.281 nan 8.360 nan 0.000 0.418 175 P HA 0.016 nan 4.420 nan 0.000 0.273 175 P C -0.115 177.185 177.300 0.001 0.000 1.250 175 P CA -0.439 62.653 63.100 -0.013 0.000 0.793 175 P CB 0.615 32.325 31.700 0.016 0.000 1.011 176 T N -1.143 113.423 114.554 0.020 0.000 2.849 176 T HA 0.165 4.512 4.350 -0.004 0.000 0.284 176 T C 1.469 176.186 174.700 0.029 0.000 1.004 176 T CA -0.318 61.798 62.100 0.026 0.000 1.021 176 T CB 0.186 69.081 68.868 0.046 0.000 1.013 176 T HN 0.224 nan 8.240 nan 0.000 0.527 177 V N 1.068 121.011 119.914 0.047 0.000 2.548 177 V HA 0.006 4.123 4.120 -0.004 0.000 0.249 177 V C 2.289 178.452 176.094 0.115 0.000 1.055 177 V CA 1.849 64.193 62.300 0.072 0.000 1.065 177 V CB -1.030 30.837 31.823 0.073 0.000 0.681 177 V HN 0.927 nan 8.190 nan 0.000 0.462 178 D N 2.907 123.380 120.400 0.122 0.000 2.149 178 D HA -0.261 4.376 4.640 -0.004 0.000 0.198 178 D C 1.890 178.226 176.300 0.060 0.000 0.990 178 D CA 2.487 56.581 54.000 0.157 0.000 0.839 178 D CB -0.618 40.063 40.800 -0.199 0.000 0.948 178 D HN 0.711 nan 8.370 nan 0.000 0.460 179 I N -1.295 119.242 120.570 -0.055 0.000 3.793 179 I HA 0.158 4.325 4.170 -0.004 0.000 0.315 179 I C 0.614 176.775 176.117 0.073 0.000 1.275 179 I CA -0.424 60.884 61.300 0.014 0.000 1.214 179 I CB -0.215 37.735 38.000 -0.083 0.000 1.018 179 I HN -0.065 nan 8.210 nan 0.000 0.439 180 S N 1.826 117.564 115.700 0.063 0.000 2.579 180 S HA 0.274 4.741 4.470 -0.004 0.000 0.275 180 S C -1.444 173.191 174.600 0.058 0.000 1.345 180 S CA -0.822 57.410 58.200 0.052 0.000 1.031 180 S CB 0.588 63.813 63.200 0.041 0.000 0.892 180 S HN 0.009 nan 8.310 nan 0.000 0.529 181 P HA -0.080 nan 4.420 nan 0.000 0.218 181 P C 0.526 177.842 177.300 0.026 0.000 1.146 181 P CA 1.174 64.293 63.100 0.032 0.000 0.813 181 P CB 0.014 31.723 31.700 0.015 0.000 0.778 182 D N -1.746 118.668 120.400 0.024 0.000 2.120 182 D HA -0.063 4.574 4.640 -0.004 0.000 0.202 182 D C 1.890 178.194 176.300 0.008 0.000 0.972 182 D CA 1.341 55.349 54.000 0.013 0.000 0.837 182 D CB -0.927 39.881 40.800 0.014 0.000 0.989 182 D HN 0.093 nan 8.370 nan 0.000 0.469 183 T N 0.216 114.787 114.554 0.028 0.000 2.746 183 T HA -0.076 4.272 4.350 -0.004 0.000 0.267 183 T C 2.094 176.788 174.700 -0.011 0.000 1.039 183 T CA 0.569 62.683 62.100 0.023 0.000 1.142 183 T CB -0.248 68.684 68.868 0.107 0.000 0.866 183 T HN -0.047 nan 8.240 nan 0.000 0.444 184 V N 1.045 120.980 119.914 0.035 0.000 2.591 184 V HA 0.062 4.180 4.120 -0.004 0.000 0.249 184 V C 2.684 178.768 176.094 -0.016 0.000 1.053 184 V CA 1.631 63.943 62.300 0.020 0.000 1.068 184 V CB -0.806 31.121 31.823 0.175 0.000 0.689 184 V HN 0.590 nan 8.190 nan 0.000 0.462 185 G N -0.846 107.952 108.800 -0.004 0.000 2.408 185 G HA2 -0.221 3.736 3.960 -0.004 0.000 0.217 185 G HA3 -0.221 3.736 3.960 -0.004 0.000 0.217 185 G C 1.671 176.539 174.900 -0.053 0.000 1.150 185 G CA 1.500 46.591 45.100 -0.015 0.000 0.776 185 G HN 0.454 nan 8.290 nan 0.000 0.542 186 T N 1.454 115.965 114.554 -0.072 0.000 2.701 186 T HA -0.033 4.314 4.350 -0.004 0.000 0.263 186 T C 2.462 177.073 174.700 -0.148 0.000 1.040 186 T CA 0.951 62.996 62.100 -0.093 0.000 1.147 186 T CB -0.263 68.559 68.868 -0.078 0.000 0.865 186 T HN 0.162 nan 8.240 nan 0.000 0.426 187 L N 1.057 122.127 121.223 -0.255 0.000 2.043 187 L HA -0.177 4.161 4.340 -0.004 0.000 0.212 187 L C 2.846 179.557 176.870 -0.265 0.000 1.075 187 L CA 1.351 55.916 54.840 -0.459 0.000 0.752 187 L CB -0.800 40.563 42.059 -1.159 0.000 0.891 187 L HN 0.291 nan 8.230 nan 0.000 0.432 188 S N 0.149 115.784 115.700 -0.108 0.000 2.370 188 S HA -0.214 4.253 4.470 -0.004 0.000 0.226 188 S C 1.921 176.491 174.600 -0.049 0.000 1.033 188 S CA 1.575 59.814 58.200 0.065 0.000 1.011 188 S CB -0.235 63.003 63.200 0.064 0.000 0.852 188 S HN 0.298 nan 8.310 nan 0.000 0.457 189 L N 1.532 122.691 121.223 -0.107 0.000 2.109 189 L HA 0.201 4.538 4.340 -0.004 0.000 0.207 189 L C 2.046 178.789 176.870 -0.212 0.000 1.086 189 L CA 1.461 56.196 54.840 -0.175 0.000 0.760 189 L CB -0.703 41.278 42.059 -0.130 0.000 0.910 189 L HN 0.420 nan 8.230 nan 0.000 0.437 190 I N -1.223 119.259 120.570 -0.146 0.000 2.163 190 I HA -0.326 3.841 4.170 -0.004 0.000 0.243 190 I C 2.284 178.309 176.117 -0.153 0.000 1.085 190 I CA 1.116 62.337 61.300 -0.132 0.000 1.347 190 I CB -0.362 37.601 38.000 -0.062 0.000 1.044 190 I HN 0.281 nan 8.210 nan 0.000 0.408 191 M N -0.196 119.373 119.600 -0.052 0.000 2.159 191 M HA -0.172 4.305 4.480 -0.004 0.000 0.263 191 M C 2.390 178.624 176.300 -0.111 0.000 1.063 191 M CA 1.676 56.989 55.300 0.021 0.000 1.110 191 M CB -1.239 31.510 32.600 0.249 0.000 1.374 191 M HN 0.236 nan 8.290 nan 0.000 0.411 192 L N 0.578 121.688 121.223 -0.188 0.000 2.056 192 L HA -0.046 4.292 4.340 -0.004 0.000 0.207 192 L C 2.510 179.106 176.870 -0.457 0.000 1.078 192 L CA 1.755 56.404 54.840 -0.319 0.000 0.749 192 L CB -0.790 40.993 42.059 -0.461 0.000 0.901 192 L HN 0.252 nan 8.230 nan 0.000 0.433 193 A N -1.082 121.401 122.820 -0.562 0.000 1.917 193 A HA -0.299 4.019 4.320 -0.004 0.000 0.219 193 A C 2.213 179.449 177.584 -0.581 0.000 1.182 193 A CA 2.136 53.733 52.037 -0.734 0.000 0.633 193 A CB -0.589 17.576 19.000 -1.391 0.000 0.819 193 A HN 0.655 nan 8.150 nan 0.000 0.448 194 Q N -1.058 118.496 119.800 -0.410 0.000 2.123 194 Q HA 0.027 4.364 4.340 -0.004 0.000 0.199 194 Q C 2.466 178.378 176.000 -0.146 0.000 0.966 194 Q CA 0.917 56.581 55.803 -0.232 0.000 0.845 194 Q CB -0.323 28.012 28.738 -0.671 0.000 0.907 194 Q HN 0.690 nan 8.270 nan 0.000 0.439 195 A N 1.101 123.864 122.820 -0.095 0.000 1.865 195 A HA -0.306 4.011 4.320 -0.004 0.000 0.217 195 A C 2.061 179.847 177.584 0.337 0.000 1.191 195 A CA 1.879 54.045 52.037 0.216 0.000 0.623 195 A CB -0.673 18.456 19.000 0.215 0.000 0.826 195 A HN 0.265 nan 8.150 nan 0.000 0.444 196 Q N -0.090 119.872 119.800 0.269 0.000 2.135 196 Q HA -0.226 4.111 4.340 -0.004 0.000 0.204 196 Q C 1.944 178.180 176.000 0.394 0.000 0.981 196 Q CA 2.386 58.403 55.803 0.357 0.000 0.856 196 Q CB -0.351 28.584 28.738 0.327 0.000 0.902 196 Q HN 0.800 nan 8.270 nan 0.000 0.425 197 E N -1.273 119.139 120.200 0.352 0.000 2.106 197 E HA -0.140 4.207 4.350 -0.004 0.000 0.192 197 E C 1.786 178.683 176.600 0.493 0.000 0.984 197 E CA 1.225 57.901 56.400 0.459 0.000 0.806 197 E CB 0.052 30.071 29.700 0.532 0.000 0.750 197 E HN 0.280 nan 8.360 nan 0.000 0.458 198 V N 0.566 120.713 119.914 0.389 0.000 2.332 198 V HA -0.247 3.871 4.120 -0.004 0.000 0.248 198 V C 2.007 178.184 176.094 0.137 0.000 1.055 198 V CA 1.833 64.271 62.300 0.230 0.000 1.038 198 V CB -0.614 31.285 31.823 0.128 0.000 0.651 198 V HN 0.311 nan 8.190 nan 0.000 0.450 199 F N -0.644 119.418 119.950 0.187 0.000 2.171 199 F HA -0.161 4.364 4.527 -0.004 0.000 0.300 199 F C 2.166 178.046 175.800 0.134 0.000 1.090 199 F CA 2.112 60.194 58.000 0.136 0.000 1.293 199 F CB -0.610 38.468 39.000 0.129 0.000 1.013 199 F HN 0.210 nan 8.300 nan 0.000 0.486 200 F N 0.778 120.881 119.950 0.256 0.000 2.091 200 F HA -0.252 4.272 4.527 -0.004 0.000 0.299 200 F C 1.901 177.756 175.800 0.092 0.000 1.103 200 F CA 1.739 59.823 58.000 0.141 0.000 1.228 200 F CB -0.715 38.367 39.000 0.136 0.000 0.984 200 F HN -0.121 nan 8.300 nan 0.000 0.477 201 L N 0.174 121.348 121.223 -0.082 0.000 2.141 201 L HA -0.172 4.166 4.340 -0.004 0.000 0.209 201 L C 2.462 179.236 176.870 -0.160 0.000 1.094 201 L CA 1.466 56.185 54.840 -0.200 0.000 0.763 201 L CB -0.672 41.433 42.059 0.076 0.000 0.908 201 L HN 0.173 nan 8.230 nan 0.000 0.437 202 K N 0.983 121.332 120.400 -0.084 0.000 2.026 202 K HA -0.142 4.176 4.320 -0.004 0.000 0.208 202 K C 1.987 178.539 176.600 -0.081 0.000 1.048 202 K CA 1.841 58.083 56.287 -0.076 0.000 0.929 202 K CB -0.341 32.116 32.500 -0.073 0.000 0.713 202 K HN 0.171 nan 8.250 nan 0.000 0.439 203 A N -0.175 122.592 122.820 -0.087 0.000 1.929 203 A HA -0.073 4.245 4.320 -0.004 0.000 0.216 203 A C 2.305 179.780 177.584 -0.181 0.000 1.176 203 A CA 1.973 53.953 52.037 -0.095 0.000 0.628 203 A CB -1.145 17.824 19.000 -0.051 0.000 0.816 203 A HN 0.460 nan 8.150 nan 0.000 0.444 204 T N -0.634 113.720 114.554 -0.334 0.000 2.665 204 T HA -0.210 4.137 4.350 -0.004 0.000 0.268 204 T C 2.114 176.724 174.700 -0.150 0.000 1.035 204 T CA 1.882 63.796 62.100 -0.310 0.000 1.151 204 T CB -0.222 68.361 68.868 -0.475 0.000 0.862 204 T HN 0.556 nan 8.240 nan 0.000 0.438 205 R N 0.617 121.038 120.500 -0.132 0.000 2.075 205 R HA -0.077 4.260 4.340 -0.004 0.000 0.232 205 R C 1.365 177.636 176.300 -0.049 0.000 1.126 205 R CA 1.519 57.575 56.100 -0.074 0.000 0.963 205 R CB -0.157 30.103 30.300 -0.067 0.000 0.858 205 R HN 0.205 nan 8.270 nan 0.000 0.435 206 D N 1.094 121.464 120.400 -0.050 0.000 2.371 206 D HA -0.030 4.608 4.640 -0.004 0.000 0.234 206 D C -0.310 175.975 176.300 -0.024 0.000 1.049 206 D CA 0.557 54.540 54.000 -0.030 0.000 0.907 206 D CB -0.080 40.707 40.800 -0.022 0.000 0.891 206 D HN 0.157 nan 8.370 nan 0.000 0.531 207 K N -0.083 120.299 120.400 -0.031 0.000 3.540 207 K HA -0.241 4.077 4.320 -0.004 0.000 0.274 207 K C 0.218 176.808 176.600 -0.016 0.000 0.890 207 K CA 0.184 56.461 56.287 -0.017 0.000 0.701 207 K CB -1.271 31.230 32.500 0.003 0.000 1.523 207 K HN 0.330 nan 8.250 nan 0.000 0.450 208 M N 0.753 120.333 119.600 -0.033 0.000 2.036 208 M HA 0.086 4.563 4.480 -0.004 0.000 0.276 208 M C 0.828 177.118 176.300 -0.017 0.000 1.262 208 M CA -0.157 55.130 55.300 -0.022 0.000 1.097 208 M CB 0.311 32.896 32.600 -0.024 0.000 1.386 208 M HN -0.056 nan 8.290 nan 0.000 0.482 209 K N 2.098 122.493 120.400 -0.007 0.000 2.453 209 K HA -0.060 4.258 4.320 -0.004 0.000 0.280 209 K C 0.435 177.035 176.600 0.000 0.000 1.045 209 K CA 0.410 56.698 56.287 0.002 0.000 1.059 209 K CB -0.092 32.410 32.500 0.004 0.000 0.901 209 K HN 0.548 nan 8.250 nan 0.000 0.475 210 D N 2.643 123.060 120.400 0.028 0.000 2.191 210 D HA -0.263 4.374 4.640 -0.004 0.000 0.195 210 D C 1.396 177.730 176.300 0.055 0.000 1.003 210 D CA 1.918 55.960 54.000 0.070 0.000 0.867 210 D CB 0.264 41.136 40.800 0.119 0.000 0.926 210 D HN 0.636 nan 8.370 nan 0.000 0.450 211 A N 0.691 123.532 122.820 0.034 0.000 1.940 211 A HA -0.160 4.157 4.320 -0.004 0.000 0.219 211 A C 2.381 179.981 177.584 0.025 0.000 1.176 211 A CA 0.878 52.933 52.037 0.030 0.000 0.631 211 A CB -0.570 18.439 19.000 0.015 0.000 0.814 211 A HN 0.210 nan 8.150 nan 0.000 0.446 212 I N -0.502 120.076 120.570 0.012 0.000 2.202 212 I HA -0.224 3.944 4.170 -0.004 0.000 0.242 212 I C 2.301 178.430 176.117 0.019 0.000 1.091 212 I CA 1.233 62.540 61.300 0.011 0.000 1.368 212 I CB -0.273 37.729 38.000 0.003 0.000 1.058 212 I HN 0.301 nan 8.210 nan 0.000 0.410 213 I N 0.782 121.337 120.570 -0.026 0.000 2.226 213 I HA -0.298 3.869 4.170 -0.004 0.000 0.245 213 I C 2.812 178.981 176.117 0.087 0.000 1.100 213 I CA 1.359 62.626 61.300 -0.054 0.000 1.374 213 I CB -0.528 37.236 38.000 -0.392 0.000 1.057 213 I HN 0.192 nan 8.210 nan 0.000 0.413 214 A N 0.947 123.821 122.820 0.091 0.000 1.908 214 A HA -0.230 4.087 4.320 -0.004 0.000 0.218 214 A C 2.332 179.976 177.584 0.100 0.000 1.181 214 A CA 1.683 53.812 52.037 0.152 0.000 0.627 214 A CB -0.462 18.632 19.000 0.157 0.000 0.818 214 A HN 0.332 nan 8.150 nan 0.000 0.445 215 K N -0.452 119.988 120.400 0.066 0.000 2.097 215 K HA -0.028 4.290 4.320 -0.004 0.000 0.206 215 K C 1.883 178.507 176.600 0.039 0.000 1.049 215 K CA 1.259 57.568 56.287 0.038 0.000 0.933 215 K CB -0.394 32.118 32.500 0.020 0.000 0.717 215 K HN 0.481 nan 8.250 nan 0.000 0.442 216 L N 0.555 121.828 121.223 0.082 0.000 2.046 216 L HA -0.196 4.142 4.340 -0.004 0.000 0.208 216 L C 2.626 179.574 176.870 0.129 0.000 1.077 216 L CA 1.235 56.150 54.840 0.126 0.000 0.747 216 L CB -0.624 41.561 42.059 0.211 0.000 0.896 216 L HN 0.194 nan 8.230 nan 0.000 0.432 217 A N 0.057 122.953 122.820 0.126 0.000 1.933 217 A HA -0.246 4.072 4.320 -0.004 0.000 0.218 217 A C 2.073 179.631 177.584 -0.044 0.000 1.175 217 A CA 2.095 54.083 52.037 -0.082 0.000 0.628 217 A CB -0.667 18.262 19.000 -0.119 0.000 0.814 217 A HN 0.448 nan 8.150 nan 0.000 0.444 218 N N -0.682 118.016 118.700 -0.003 0.000 2.188 218 N HA -0.174 4.563 4.740 -0.004 0.000 0.184 218 N C 1.861 177.336 175.510 -0.058 0.000 1.018 218 N CA 1.733 54.774 53.050 -0.015 0.000 0.858 218 N CB -0.249 38.240 38.487 0.002 0.000 0.989 218 N HN 0.488 nan 8.380 nan 0.000 0.426 219 Q N 0.214 119.958 119.800 -0.093 0.000 2.083 219 Q HA 0.184 4.522 4.340 -0.004 0.000 0.198 219 Q C 1.848 177.664 176.000 -0.307 0.000 0.969 219 Q CA 1.675 57.334 55.803 -0.240 0.000 0.838 219 Q CB -0.684 27.921 28.738 -0.223 0.000 0.900 219 Q HN 0.338 nan 8.270 nan 0.000 0.436 220 A N 0.606 123.381 122.820 -0.074 0.000 1.917 220 A HA -0.147 4.170 4.320 -0.004 0.000 0.219 220 A C 2.314 180.002 177.584 0.174 0.000 1.182 220 A CA 2.196 54.279 52.037 0.076 0.000 0.633 220 A CB -1.280 17.826 19.000 0.177 0.000 0.819 220 A HN 0.540 nan 8.150 nan 0.000 0.448 221 A N -0.330 122.570 122.820 0.133 0.000 1.933 221 A HA -0.173 4.144 4.320 -0.004 0.000 0.218 221 A C 1.789 179.532 177.584 0.266 0.000 1.175 221 A CA 1.970 54.147 52.037 0.234 0.000 0.628 221 A CB -0.649 18.379 19.000 0.046 0.000 0.814 221 A HN 0.457 nan 8.150 nan 0.000 0.444 222 D N -1.195 119.228 120.400 0.039 0.000 2.116 222 D HA -0.172 4.466 4.640 -0.004 0.000 0.193 222 D C 1.707 177.989 176.300 -0.030 0.000 0.998 222 D CA 1.519 55.490 54.000 -0.048 0.000 0.836 222 D CB -0.408 40.260 40.800 -0.219 0.000 0.951 222 D HN 0.710 nan 8.370 nan 0.000 0.449 223 Y N -0.947 119.320 120.300 -0.055 0.000 2.200 223 Y HA -0.149 4.398 4.550 -0.004 0.000 0.290 223 Y C 2.309 178.095 175.900 -0.191 0.000 1.137 223 Y CA 0.316 58.312 58.100 -0.173 0.000 1.163 223 Y CB -0.241 38.045 38.460 -0.290 0.000 0.988 223 Y HN -0.044 nan 8.280 nan 0.000 0.518 224 F N -0.539 119.493 119.950 0.137 0.000 2.234 224 F HA -0.115 4.410 4.527 -0.005 0.000 0.299 224 F C 2.475 178.243 175.800 -0.053 0.000 1.087 224 F CA 0.866 58.904 58.000 0.064 0.000 1.340 224 F CB -0.698 38.363 39.000 0.102 0.000 1.031 224 F HN 0.006 nan 8.300 nan 0.000 0.500 225 G N -0.086 108.715 108.800 0.000 0.000 2.459 225 G HA2 -0.261 3.696 3.960 -0.004 0.000 0.217 225 G HA3 -0.261 3.696 3.960 -0.004 0.000 0.217 225 G C 1.281 175.734 174.900 -0.744 0.000 1.183 225 G CA 1.281 45.945 45.100 -0.726 0.000 0.776 225 G HN 0.194 nan 8.290 nan 0.000 0.552 226 D N 0.864 121.058 120.400 -0.345 0.000 2.144 226 D HA -0.005 4.633 4.640 -0.004 0.000 0.199 226 D C 2.801 178.967 176.300 -0.223 0.000 0.984 226 D CA 1.196 55.040 54.000 -0.261 0.000 0.834 226 D CB -0.419 40.319 40.800 -0.102 0.000 0.955 226 D HN 0.306 nan 8.370 nan 0.000 0.465 227 A N 0.898 123.632 122.820 -0.142 0.000 1.873 227 A HA -0.139 4.178 4.320 -0.004 0.000 0.215 227 A C 2.055 179.625 177.584 -0.024 0.000 1.186 227 A CA 1.358 53.355 52.037 -0.068 0.000 0.616 227 A CB -1.079 17.909 19.000 -0.021 0.000 0.823 227 A HN 0.354 nan 8.150 nan 0.000 0.442 228 F N 0.663 120.576 119.950 -0.062 0.000 2.216 228 F HA -0.029 4.495 4.527 -0.004 0.000 0.300 228 F C 1.650 177.498 175.800 0.080 0.000 1.085 228 F CA 1.668 59.623 58.000 -0.075 0.000 1.326 228 F CB -0.596 38.186 39.000 -0.364 0.000 1.027 228 F HN 0.084 nan 8.300 nan 0.000 0.497 229 K N 0.229 120.389 120.400 -0.400 0.000 2.211 229 K HA -0.107 4.211 4.320 -0.004 0.000 0.203 229 K C 2.029 178.595 176.600 -0.056 0.000 1.050 229 K CA 1.432 57.579 56.287 -0.233 0.000 0.945 229 K CB -0.272 31.997 32.500 -0.385 0.000 0.732 229 K HN 0.480 nan 8.250 nan 0.000 0.451 230 Q N -0.685 119.089 119.800 -0.043 0.000 2.369 230 Q HA -0.074 4.264 4.340 -0.004 0.000 0.206 230 Q C 1.419 177.437 176.000 0.029 0.000 0.963 230 Q CA 0.658 56.460 55.803 -0.001 0.000 0.894 230 Q CB 0.210 28.935 28.738 -0.022 0.000 0.965 230 Q HN 0.324 nan 8.270 nan 0.000 0.475 231 C N -0.505 118.846 119.300 0.086 0.000 3.070 231 C HA 0.094 4.551 4.460 -0.004 0.000 0.280 231 C C 2.187 177.142 174.990 -0.059 0.000 1.264 231 C CA -0.434 58.641 59.018 0.095 0.000 1.690 231 C CB -0.175 27.750 27.740 0.308 0.000 2.049 231 C HN 0.521 nan 8.230 nan 0.000 0.636 232 Q N 0.150 119.880 119.800 -0.116 0.000 2.124 232 Q HA -0.129 4.208 4.340 -0.004 0.000 0.202 232 Q C 0.504 176.096 176.000 -0.679 0.000 0.977 232 Q CA 1.747 57.231 55.803 -0.532 0.000 0.850 232 Q CB 0.018 28.448 28.738 -0.514 0.000 0.901 232 Q HN 0.823 nan 8.270 nan 0.000 0.429 233 Y N -0.602 119.633 120.300 -0.108 0.000 2.658 233 Y HA 0.345 4.892 4.550 -0.004 0.000 0.276 233 Y C -0.479 175.368 175.900 -0.088 0.000 1.167 233 Y CA -0.454 57.588 58.100 -0.096 0.000 1.230 233 Y CB 0.850 39.280 38.460 -0.050 0.000 1.144 233 Y HN -0.207 nan 8.280 nan 0.000 0.529 234 K N -0.015 120.368 120.400 -0.028 0.000 2.469 234 K HA 0.233 4.550 4.320 -0.004 0.000 0.254 234 K C -0.975 175.589 176.600 -0.061 0.000 0.939 234 K CA -0.629 55.646 56.287 -0.020 0.000 0.812 234 K CB 1.769 34.266 32.500 -0.006 0.000 1.301 234 K HN -0.194 nan 8.250 nan 0.000 0.433 235 D N 0.561 120.938 120.400 -0.037 0.000 2.650 235 D HA 0.125 4.763 4.640 -0.004 0.000 0.265 235 D C 0.302 176.581 176.300 -0.035 0.000 1.339 235 D CA 0.191 54.167 54.000 -0.040 0.000 0.816 235 D CB 0.727 41.513 40.800 -0.023 0.000 1.091 235 D HN 0.480 nan 8.370 nan 0.000 0.483 236 T N -0.209 114.313 114.554 -0.054 0.000 2.668 236 T HA 0.025 4.373 4.350 -0.004 0.000 0.262 236 T C 1.165 175.740 174.700 -0.209 0.000 1.045 236 T CA 0.670 62.727 62.100 -0.072 0.000 1.152 236 T CB 0.029 68.857 68.868 -0.065 0.000 0.864 236 T HN 0.131 nan 8.240 nan 0.000 0.419 237 L N 1.614 122.651 121.223 -0.311 0.000 2.466 237 L HA 0.296 4.633 4.340 -0.004 0.000 0.257 237 L C -2.160 174.569 176.870 -0.236 0.000 1.189 237 L CA -2.212 52.329 54.840 -0.499 0.000 0.813 237 L CB -0.502 41.299 42.059 -0.430 0.000 1.118 237 L HN -0.001 nan 8.230 nan 0.000 0.471 238 P HA -0.021 nan 4.420 nan 0.000 0.268 238 P C -0.090 177.203 177.300 -0.012 0.000 1.208 238 P CA -0.200 62.889 63.100 -0.018 0.000 0.777 238 P CB 0.393 32.123 31.700 0.051 0.000 0.875 239 K N 1.218 121.635 120.400 0.029 0.000 2.365 239 K HA -0.134 4.183 4.320 -0.004 0.000 0.199 239 K C 0.686 177.290 176.600 0.006 0.000 1.045 239 K CA 1.394 57.701 56.287 0.033 0.000 0.962 239 K CB -0.261 32.277 32.500 0.063 0.000 0.759 239 K HN 0.252 nan 8.250 nan 0.000 0.469 240 E N 1.257 121.463 120.200 0.010 0.000 2.347 240 E HA -0.061 4.286 4.350 -0.004 0.000 0.196 240 E C 1.784 178.259 176.600 -0.207 0.000 1.008 240 E CA 0.538 56.884 56.400 -0.091 0.000 0.852 240 E CB -0.119 29.626 29.700 0.076 0.000 0.783 240 E HN 0.080 nan 8.360 nan 0.000 0.505 241 V N 0.610 120.460 119.914 -0.107 0.000 2.283 241 V HA -0.214 3.904 4.120 -0.004 0.000 0.243 241 V C 1.892 177.900 176.094 -0.144 0.000 1.039 241 V CA 1.697 63.935 62.300 -0.104 0.000 1.016 241 V CB -0.501 31.282 31.823 -0.067 0.000 0.650 241 V HN 0.247 nan 8.190 nan 0.000 0.449 242 F N 2.756 122.582 119.950 -0.207 0.000 2.046 242 F HA -0.102 4.423 4.527 -0.004 0.000 0.297 242 F C 0.093 175.670 175.800 -0.371 0.000 1.123 242 F CA 2.192 60.068 58.000 -0.208 0.000 1.199 242 F CB -1.602 37.306 39.000 -0.152 0.000 0.972 242 F HN 0.213 nan 8.300 nan 0.000 0.474 243 P HA -0.150 nan 4.420 nan 0.000 0.216 243 P C 2.060 178.722 177.300 -1.063 0.000 1.150 243 P CA 1.809 64.344 63.100 -0.941 0.000 0.837 243 P CB -0.254 30.950 31.700 -0.827 0.000 0.786 244 V N 0.229 119.688 119.914 -0.759 0.000 2.343 244 V HA -0.210 3.908 4.120 -0.004 0.000 0.247 244 V C 2.789 178.557 176.094 -0.543 0.000 1.051 244 V CA 1.572 63.546 62.300 -0.543 0.000 1.036 244 V CB -1.160 30.462 31.823 -0.335 0.000 0.654 244 V HN 0.022 nan 8.190 nan 0.000 0.451 245 L N -0.090 120.850 121.223 -0.471 0.000 2.109 245 L HA -0.078 4.259 4.340 -0.004 0.000 0.207 245 L C 2.738 179.384 176.870 -0.374 0.000 1.086 245 L CA 1.353 56.025 54.840 -0.280 0.000 0.760 245 L CB -0.829 41.191 42.059 -0.065 0.000 0.910 245 L HN 0.340 nan 8.230 nan 0.000 0.437 246 A N 0.322 122.644 122.820 -0.829 0.000 1.902 246 A HA -0.184 4.134 4.320 -0.004 0.000 0.217 246 A C 2.552 179.739 177.584 -0.662 0.000 1.181 246 A CA 1.844 53.258 52.037 -1.039 0.000 0.623 246 A CB -0.704 17.439 19.000 -1.428 0.000 0.818 246 A HN 0.390 nan 8.150 nan 0.000 0.443 247 A N -0.445 121.869 122.820 -0.842 0.000 1.858 247 A HA -0.150 4.168 4.320 -0.004 0.000 0.216 247 A C 2.090 179.459 177.584 -0.358 0.000 1.190 247 A CA 2.223 53.969 52.037 -0.484 0.000 0.617 247 A CB -0.462 18.279 19.000 -0.431 0.000 0.827 247 A HN 0.405 nan 8.150 nan 0.000 0.443 248 K N -0.974 119.114 120.400 -0.519 0.000 2.103 248 K HA -0.181 4.137 4.320 -0.004 0.000 0.207 248 K C 1.935 178.257 176.600 -0.463 0.000 1.048 248 K CA 1.739 57.597 56.287 -0.716 0.000 0.930 248 K CB -0.482 31.107 32.500 -1.517 0.000 0.716 248 K HN 0.745 nan 8.250 nan 0.000 0.444 249 H N -0.613 118.281 119.070 -0.293 0.000 2.352 249 H HA -0.142 4.412 4.556 -0.004 0.000 0.299 249 H C 1.594 176.904 175.328 -0.030 0.000 1.097 249 H CA 2.194 58.245 56.048 0.004 0.000 1.311 249 H CB -0.491 29.408 29.762 0.228 0.000 1.377 249 H HN 0.236 nan 8.280 nan 0.000 0.504 250 C N -0.369 118.797 119.300 -0.223 0.000 2.457 250 C HA 0.045 4.502 4.460 -0.004 0.000 0.278 250 C C 2.965 177.852 174.990 -0.171 0.000 1.309 250 C CA 0.646 59.527 59.018 -0.228 0.000 1.735 250 C CB -0.935 26.742 27.740 -0.104 0.000 1.992 250 C HN 0.581 nan 8.230 nan 0.000 0.493 251 I N 0.482 120.962 120.570 -0.150 0.000 2.226 251 I HA -0.247 3.921 4.170 -0.004 0.000 0.245 251 I C 2.622 178.671 176.117 -0.113 0.000 1.100 251 I CA 1.426 62.675 61.300 -0.084 0.000 1.374 251 I CB -0.344 37.577 38.000 -0.130 0.000 1.057 251 I HN 0.268 nan 8.210 nan 0.000 0.413 252 M N -0.264 119.221 119.600 -0.193 0.000 2.132 252 M HA -0.206 4.272 4.480 -0.004 0.000 0.263 252 M C 2.315 178.533 176.300 -0.136 0.000 1.065 252 M CA 1.751 56.932 55.300 -0.198 0.000 1.122 252 M CB -1.055 31.485 32.600 -0.100 0.000 1.365 252 M HN 0.328 nan 8.290 nan 0.000 0.411 253 Q N -0.363 119.343 119.800 -0.158 0.000 2.124 253 Q HA -0.103 4.234 4.340 -0.004 0.000 0.202 253 Q C 2.172 178.120 176.000 -0.087 0.000 0.977 253 Q CA 1.667 57.386 55.803 -0.140 0.000 0.850 253 Q CB -0.267 28.330 28.738 -0.236 0.000 0.901 253 Q HN 0.565 nan 8.270 nan 0.000 0.429 254 A N 1.505 124.286 122.820 -0.065 0.000 1.933 254 A HA -0.206 4.111 4.320 -0.004 0.000 0.218 254 A C 1.801 179.558 177.584 0.289 0.000 1.175 254 A CA 1.417 53.467 52.037 0.023 0.000 0.628 254 A CB -0.416 18.589 19.000 0.008 0.000 0.814 254 A HN 0.294 nan 8.150 nan 0.000 0.444 255 N N 0.446 119.329 118.700 0.305 0.000 2.106 255 N HA -0.118 4.619 4.740 -0.004 0.000 0.188 255 N C 2.017 177.768 175.510 0.403 0.000 1.029 255 N CA 1.527 54.807 53.050 0.383 0.000 0.848 255 N CB -0.606 37.896 38.487 0.026 0.000 1.007 255 N HN 0.444 nan 8.380 nan 0.000 0.423 256 A N 1.927 124.864 122.820 0.195 0.000 1.892 256 A HA -0.190 4.127 4.320 -0.004 0.000 0.218 256 A C 2.116 179.811 177.584 0.186 0.000 1.188 256 A CA 1.504 53.645 52.037 0.173 0.000 0.631 256 A CB -0.424 18.621 19.000 0.076 0.000 0.822 256 A HN 0.205 nan 8.150 nan 0.000 0.447 257 E N -1.567 118.726 120.200 0.155 0.000 2.072 257 E HA -0.150 4.197 4.350 -0.004 0.000 0.190 257 E C 1.860 178.550 176.600 0.150 0.000 0.982 257 E CA 1.295 57.775 56.400 0.134 0.000 0.803 257 E CB -0.524 29.233 29.700 0.095 0.000 0.755 257 E HN 0.790 nan 8.360 nan 0.000 0.453 258 Y N 1.755 122.109 120.300 0.090 0.000 2.128 258 Y HA -0.255 4.293 4.550 -0.004 0.000 0.284 258 Y C 2.320 178.208 175.900 -0.021 0.000 1.154 258 Y CA 1.946 60.073 58.100 0.044 0.000 1.149 258 Y CB -0.346 38.202 38.460 0.146 0.000 0.976 258 Y HN 0.172 nan 8.280 nan 0.000 0.505 259 H N -1.065 118.028 119.070 0.038 0.000 2.428 259 H HA -0.104 4.450 4.556 -0.004 0.000 0.296 259 H C 1.996 177.290 175.328 -0.056 0.000 1.062 259 H CA 1.535 57.547 56.048 -0.059 0.000 1.350 259 H CB -0.082 29.744 29.762 0.106 0.000 1.403 259 H HN 0.382 nan 8.280 nan 0.000 0.533 260 Q N 1.089 120.944 119.800 0.092 0.000 2.230 260 Q HA -0.092 4.246 4.340 -0.004 0.000 0.202 260 Q C 2.455 178.451 176.000 -0.007 0.000 0.963 260 Q CA 1.264 57.097 55.803 0.049 0.000 0.866 260 Q CB 0.010 28.786 28.738 0.063 0.000 0.931 260 Q HN 0.371 nan 8.270 nan 0.000 0.452 261 S N -0.953 114.720 115.700 -0.045 0.000 2.423 261 S HA -0.076 4.392 4.470 -0.004 0.000 0.231 261 S C 1.857 176.395 174.600 -0.102 0.000 1.014 261 S CA 0.855 59.017 58.200 -0.064 0.000 0.965 261 S CB -0.346 62.825 63.200 -0.049 0.000 0.785 261 S HN 0.467 nan 8.310 nan 0.000 0.495 262 I N 0.599 121.068 120.570 -0.168 0.000 2.286 262 I HA -0.050 4.118 4.170 -0.004 0.000 0.245 262 I C 2.445 178.521 176.117 -0.068 0.000 1.104 262 I CA 0.740 61.955 61.300 -0.141 0.000 1.397 262 I CB -0.355 37.526 38.000 -0.197 0.000 1.072 262 I HN 0.306 nan 8.210 nan 0.000 0.417 263 L N 1.340 122.535 121.223 -0.047 0.000 2.042 263 L HA -0.196 4.141 4.340 -0.004 0.000 0.210 263 L C 2.554 179.385 176.870 -0.065 0.000 1.076 263 L CA 2.183 57.001 54.840 -0.038 0.000 0.749 263 L CB -0.725 41.325 42.059 -0.015 0.000 0.893 263 L HN 0.199 nan 8.230 nan 0.000 0.432 264 A N -0.815 121.963 122.820 -0.070 0.000 1.877 264 A HA -0.246 4.071 4.320 -0.004 0.000 0.216 264 A C 2.454 179.934 177.584 -0.173 0.000 1.186 264 A CA 1.915 53.891 52.037 -0.102 0.000 0.620 264 A CB -0.612 18.346 19.000 -0.070 0.000 0.822 264 A HN 0.479 nan 8.150 nan 0.000 0.443 265 K N -0.475 119.851 120.400 -0.124 0.000 1.991 265 K HA -0.242 4.076 4.320 -0.004 0.000 0.212 265 K C 2.269 178.768 176.600 -0.168 0.000 1.049 265 K CA 1.893 58.109 56.287 -0.118 0.000 0.932 265 K CB -0.305 32.222 32.500 0.045 0.000 0.717 265 K HN 0.608 nan 8.250 nan 0.000 0.441 266 Q N 0.050 119.796 119.800 -0.091 0.000 2.242 266 Q HA -0.243 4.094 4.340 -0.004 0.000 0.211 266 Q C 1.695 177.615 176.000 -0.133 0.000 0.992 266 Q CA 1.817 57.572 55.803 -0.080 0.000 0.889 266 Q CB -0.047 28.660 28.738 -0.051 0.000 0.913 266 Q HN 0.463 nan 8.270 nan 0.000 0.422 267 Q N -0.356 119.334 119.800 -0.182 0.000 2.320 267 Q HA 0.056 4.394 4.340 -0.004 0.000 0.201 267 Q C -0.402 175.408 176.000 -0.316 0.000 0.910 267 Q CA -0.032 55.656 55.803 -0.193 0.000 0.946 267 Q CB 0.524 29.175 28.738 -0.145 0.000 1.062 267 Q HN 0.196 nan 8.270 nan 0.000 0.503 268 K N 0.149 120.224 120.400 -0.541 0.000 3.230 268 K HA -0.187 4.130 4.320 -0.004 0.000 0.285 268 K C -0.741 175.224 176.600 -1.059 0.000 1.196 268 K CA 0.692 56.337 56.287 -1.070 0.000 0.838 268 K CB -1.269 30.858 32.500 -0.620 0.000 1.262 268 K HN 0.098 nan 8.250 nan 0.000 0.492 269 K N 0.675 120.665 120.400 -0.683 0.000 2.265 269 K HA 0.205 4.523 4.320 -0.004 0.000 0.242 269 K C 0.437 176.859 176.600 -0.298 0.000 1.137 269 K CA -0.303 55.757 56.287 -0.379 0.000 1.082 269 K CB -0.034 32.343 32.500 -0.205 0.000 1.731 269 K HN 0.115 nan 8.250 nan 0.000 0.392 270 F N -0.139 119.753 119.950 -0.097 0.000 2.259 270 F HA -0.092 4.433 4.527 -0.004 0.000 0.298 270 F C 2.390 178.187 175.800 -0.004 0.000 1.088 270 F CA 0.591 58.546 58.000 -0.075 0.000 1.358 270 F CB 0.066 38.983 39.000 -0.138 0.000 1.040 270 F HN 0.575 nan 8.300 nan 0.000 0.505 271 G N -0.085 108.816 108.800 0.168 0.000 2.433 271 G HA2 -0.301 3.656 3.960 -0.004 0.000 0.216 271 G HA3 -0.301 3.656 3.960 -0.004 0.000 0.216 271 G C 1.436 176.379 174.900 0.072 0.000 1.186 271 G CA 0.943 46.113 45.100 0.116 0.000 0.779 271 G HN 0.404 nan 8.290 nan 0.000 0.543 272 E N 0.364 120.585 120.200 0.035 0.000 2.130 272 E HA -0.220 4.127 4.350 -0.004 0.000 0.196 272 E C 2.208 178.826 176.600 0.030 0.000 0.998 272 E CA 1.475 57.885 56.400 0.018 0.000 0.806 272 E CB -0.243 29.449 29.700 -0.013 0.000 0.738 272 E HN 0.652 nan 8.360 nan 0.000 0.459 273 E N 0.361 120.584 120.200 0.039 0.000 2.051 273 E HA -0.213 4.134 4.350 -0.004 0.000 0.192 273 E C 2.195 178.838 176.600 0.071 0.000 0.991 273 E CA 1.448 57.880 56.400 0.052 0.000 0.799 273 E CB -0.152 29.601 29.700 0.088 0.000 0.748 273 E HN 0.402 nan 8.360 nan 0.000 0.449 274 I N 1.057 121.681 120.570 0.090 0.000 2.179 274 I HA -0.272 3.895 4.170 -0.004 0.000 0.242 274 I C 2.650 178.808 176.117 0.068 0.000 1.088 274 I CA 1.090 62.440 61.300 0.083 0.000 1.357 274 I CB -0.350 37.706 38.000 0.093 0.000 1.051 274 I HN 0.193 nan 8.210 nan 0.000 0.409 275 A N 0.848 123.704 122.820 0.061 0.000 1.883 275 A HA -0.242 4.075 4.320 -0.004 0.000 0.217 275 A C 2.406 180.034 177.584 0.072 0.000 1.186 275 A CA 1.746 53.814 52.037 0.051 0.000 0.624 275 A CB -0.630 18.389 19.000 0.032 0.000 0.822 275 A HN 0.327 nan 8.150 nan 0.000 0.444 276 R N -0.777 119.769 120.500 0.076 0.000 2.075 276 R HA 0.002 4.340 4.340 -0.004 0.000 0.232 276 R C 2.127 178.494 176.300 0.112 0.000 1.126 276 R CA 1.341 57.505 56.100 0.106 0.000 0.963 276 R CB -0.535 29.811 30.300 0.077 0.000 0.858 276 R HN 0.507 nan 8.270 nan 0.000 0.435 277 L N 0.863 122.138 121.223 0.086 0.000 2.083 277 L HA -0.229 4.108 4.340 -0.004 0.000 0.209 277 L C 2.512 179.415 176.870 0.054 0.000 1.083 277 L CA 1.451 56.338 54.840 0.078 0.000 0.752 277 L CB -0.349 41.757 42.059 0.078 0.000 0.899 277 L HN 0.289 nan 8.230 nan 0.000 0.433 278 Q N -1.393 118.448 119.800 0.067 0.000 2.119 278 Q HA -0.227 4.110 4.340 -0.004 0.000 0.201 278 Q C 2.079 178.137 176.000 0.098 0.000 0.972 278 Q CA 1.305 57.144 55.803 0.060 0.000 0.847 278 Q CB -0.169 28.602 28.738 0.057 0.000 0.903 278 Q HN 0.609 nan 8.270 nan 0.000 0.433 279 H N 0.019 119.087 119.070 -0.002 0.000 2.270 279 H HA -0.129 4.425 4.556 -0.004 0.000 0.299 279 H C 2.074 177.387 175.328 -0.024 0.000 1.077 279 H CA 1.020 57.064 56.048 -0.007 0.000 1.294 279 H CB 0.158 29.924 29.762 0.006 0.000 1.371 279 H HN 0.294 nan 8.280 nan 0.000 0.491 280 A N 1.218 123.999 122.820 -0.065 0.000 1.915 280 A HA -0.296 4.022 4.320 -0.004 0.000 0.220 280 A C 2.575 180.038 177.584 -0.201 0.000 1.198 280 A CA 2.354 54.295 52.037 -0.159 0.000 0.647 280 A CB -1.257 17.699 19.000 -0.073 0.000 0.825 280 A HN 0.633 nan 8.150 nan 0.000 0.456 281 A N -1.008 121.733 122.820 -0.132 0.000 1.968 281 A HA -0.081 4.237 4.320 -0.004 0.000 0.217 281 A C 2.004 179.527 177.584 -0.102 0.000 1.169 281 A CA 1.739 53.692 52.037 -0.140 0.000 0.638 281 A CB -0.445 18.504 19.000 -0.084 0.000 0.812 281 A HN 0.712 nan 8.150 nan 0.000 0.446 282 E N 0.064 120.231 120.200 -0.054 0.000 2.028 282 E HA -0.153 4.194 4.350 -0.004 0.000 0.191 282 E C 1.893 178.461 176.600 -0.054 0.000 0.988 282 E CA 1.116 57.502 56.400 -0.024 0.000 0.799 282 E CB -0.274 29.457 29.700 0.051 0.000 0.755 282 E HN 0.573 nan 8.360 nan 0.000 0.447 283 L N 0.684 121.846 121.223 -0.102 0.000 1.997 283 L HA -0.258 4.080 4.340 -0.004 0.000 0.216 283 L C 2.522 179.328 176.870 -0.107 0.000 1.074 283 L CA 0.936 55.699 54.840 -0.129 0.000 0.763 283 L CB -0.475 41.445 42.059 -0.231 0.000 0.890 283 L HN 0.341 nan 8.230 nan 0.000 0.434 284 I N -0.237 120.248 120.570 -0.141 0.000 2.315 284 I HA -0.246 3.922 4.170 -0.004 0.000 0.248 284 I C 2.507 178.569 176.117 -0.092 0.000 1.117 284 I CA 1.329 62.550 61.300 -0.131 0.000 1.404 284 I CB -0.987 36.859 38.000 -0.256 0.000 1.071 284 I HN 0.316 nan 8.210 nan 0.000 0.419 285 K N 0.491 120.836 120.400 -0.092 0.000 2.063 285 K HA -0.175 4.143 4.320 -0.004 0.000 0.208 285 K C 2.029 178.591 176.600 -0.063 0.000 1.048 285 K CA 1.862 58.108 56.287 -0.068 0.000 0.928 285 K CB 0.048 32.512 32.500 -0.059 0.000 0.713 285 K HN 0.224 nan 8.250 nan 0.000 0.442 286 T N 0.454 114.972 114.554 -0.060 0.000 2.746 286 T HA -0.116 4.231 4.350 -0.004 0.000 0.267 286 T C 1.801 176.450 174.700 -0.084 0.000 1.039 286 T CA 1.426 63.484 62.100 -0.070 0.000 1.142 286 T CB -0.073 68.767 68.868 -0.048 0.000 0.866 286 T HN -0.000 nan 8.240 nan 0.000 0.444 287 V N 1.413 121.312 119.914 -0.026 0.000 2.379 287 V HA -0.049 4.068 4.120 -0.004 0.000 0.245 287 V C 2.845 178.950 176.094 0.019 0.000 1.044 287 V CA 1.404 63.738 62.300 0.057 0.000 1.036 287 V CB -1.082 30.785 31.823 0.073 0.000 0.664 287 V HN 0.502 nan 8.190 nan 0.000 0.453 288 A N 0.607 123.418 122.820 -0.016 0.000 1.940 288 A HA -0.214 4.103 4.320 -0.004 0.000 0.219 288 A C 2.502 180.059 177.584 -0.045 0.000 1.176 288 A CA 2.411 54.435 52.037 -0.021 0.000 0.631 288 A CB -0.545 18.436 19.000 -0.032 0.000 0.814 288 A HN 0.679 nan 8.150 nan 0.000 0.446 289 S N -1.448 114.205 115.700 -0.079 0.000 2.470 289 S HA 0.076 4.543 4.470 -0.004 0.000 0.222 289 S C 1.926 176.429 174.600 -0.161 0.000 1.024 289 S CA 0.522 58.663 58.200 -0.099 0.000 0.931 289 S CB -0.197 62.950 63.200 -0.088 0.000 0.791 289 S HN 0.568 nan 8.310 nan 0.000 0.513 290 R N -0.607 119.718 120.500 -0.292 0.000 2.140 290 R HA 0.229 4.566 4.340 -0.004 0.000 0.213 290 R C 0.443 176.446 176.300 -0.496 0.000 1.059 290 R CA 0.935 56.699 56.100 -0.560 0.000 1.000 290 R CB -0.027 29.611 30.300 -1.102 0.000 0.910 290 R HN 0.565 nan 8.270 nan 0.000 0.455 291 Y N 0.225 120.541 120.300 0.027 0.000 2.719 291 Y HA 0.073 4.620 4.550 -0.004 0.000 0.251 291 Y C 0.868 176.817 175.900 0.082 0.000 1.159 291 Y CA -0.783 57.380 58.100 0.106 0.000 1.166 291 Y CB 0.596 39.074 38.460 0.031 0.000 1.219 291 Y HN 0.096 nan 8.280 nan 0.000 0.551 292 D N 0.042 120.502 120.400 0.099 0.000 2.264 292 D HA -0.169 4.469 4.640 -0.004 0.000 0.208 292 D C 0.842 177.109 176.300 -0.054 0.000 0.966 292 D CA 0.981 54.993 54.000 0.020 0.000 0.864 292 D CB 0.091 40.881 40.800 -0.016 0.000 0.933 292 D HN 0.358 nan 8.370 nan 0.000 0.499 293 E N -0.282 119.819 120.200 -0.164 0.000 2.265 293 E HA -0.147 4.201 4.350 -0.004 0.000 0.196 293 E C 0.876 177.167 176.600 -0.515 0.000 0.996 293 E CA 1.012 57.155 56.400 -0.429 0.000 0.832 293 E CB -0.348 28.897 29.700 -0.757 0.000 0.756 293 E HN 0.569 nan 8.360 nan 0.000 0.491 294 Y N -1.555 118.758 120.300 0.022 0.000 2.467 294 Y HA 0.249 4.796 4.550 -0.005 0.000 0.259 294 Y C 0.441 176.318 175.900 -0.039 0.000 1.084 294 Y CA -0.444 57.648 58.100 -0.013 0.000 1.275 294 Y CB 0.918 39.353 38.460 -0.041 0.000 1.208 294 Y HN -0.121 nan 8.280 nan 0.000 0.511 295 V N -1.794 118.179 119.914 0.098 0.000 3.049 295 V HA 0.508 4.625 4.120 -0.004 0.000 0.309 295 V C -1.043 175.064 176.094 0.022 0.000 1.148 295 V CA -1.205 61.112 62.300 0.030 0.000 0.990 295 V CB 2.316 34.134 31.823 -0.008 0.000 1.039 295 V HN 0.168 nan 8.190 nan 0.000 0.430 296 N N 1.739 120.446 118.700 0.012 0.000 2.476 296 N HA 0.399 5.137 4.740 -0.004 0.000 0.257 296 N C -0.655 174.870 175.510 0.025 0.000 0.970 296 N CA -0.184 52.874 53.050 0.015 0.000 0.938 296 N CB 2.068 40.562 38.487 0.011 0.000 1.144 296 N HN 0.641 nan 8.380 nan 0.000 0.500 297 V N 4.599 124.532 119.914 0.032 0.000 3.376 297 V HA 0.125 4.243 4.120 -0.004 0.000 0.313 297 V C 2.008 178.138 176.094 0.061 0.000 1.393 297 V CA 0.061 62.398 62.300 0.061 0.000 1.125 297 V CB -0.213 31.639 31.823 0.048 0.000 1.037 297 V HN 0.600 nan 8.190 nan 0.000 0.440 298 K N 0.539 120.960 120.400 0.034 0.000 2.057 298 K HA -0.152 4.165 4.320 -0.004 0.000 0.206 298 K C 1.504 178.119 176.600 0.025 0.000 1.050 298 K CA 1.825 58.122 56.287 0.016 0.000 0.935 298 K CB -0.006 32.499 32.500 0.009 0.000 0.715 298 K HN 0.490 nan 8.250 nan 0.000 0.439 299 D N 0.053 120.480 120.400 0.046 0.000 2.149 299 D HA -0.144 4.493 4.640 -0.004 0.000 0.201 299 D C 1.723 178.079 176.300 0.094 0.000 0.972 299 D CA 0.575 54.605 54.000 0.051 0.000 0.835 299 D CB -0.361 40.464 40.800 0.042 0.000 0.966 299 D HN 0.093 nan 8.370 nan 0.000 0.476 300 F N 1.842 121.735 119.950 -0.094 0.000 2.134 300 F HA -0.179 4.346 4.527 -0.004 0.000 0.299 300 F C 2.525 178.229 175.800 -0.160 0.000 1.097 300 F CA 1.010 58.913 58.000 -0.160 0.000 1.264 300 F CB -0.718 38.196 39.000 -0.143 0.000 1.001 300 F HN -0.123 nan 8.300 nan 0.000 0.479 301 S N -0.130 115.511 115.700 -0.097 0.000 2.356 301 S HA -0.185 4.282 4.470 -0.004 0.000 0.223 301 S C 1.862 176.382 174.600 -0.134 0.000 1.032 301 S CA 1.726 59.810 58.200 -0.194 0.000 1.005 301 S CB -0.504 62.632 63.200 -0.106 0.000 0.867 301 S HN 0.422 nan 8.310 nan 0.000 0.449 302 D N 1.066 121.430 120.400 -0.061 0.000 2.097 302 D HA -0.099 4.538 4.640 -0.004 0.000 0.195 302 D C 1.969 178.252 176.300 -0.029 0.000 0.989 302 D CA 1.164 55.143 54.000 -0.034 0.000 0.827 302 D CB -0.438 40.357 40.800 -0.009 0.000 0.966 302 D HN 0.493 nan 8.370 nan 0.000 0.456 303 K N 0.454 120.840 120.400 -0.023 0.000 2.074 303 K HA -0.140 4.177 4.320 -0.004 0.000 0.209 303 K C 2.223 178.809 176.600 -0.024 0.000 1.048 303 K CA 0.996 57.278 56.287 -0.009 0.000 0.926 303 K CB -0.179 32.316 32.500 -0.009 0.000 0.713 303 K HN 0.091 nan 8.250 nan 0.000 0.444 304 I N 1.209 121.689 120.570 -0.150 0.000 2.202 304 I HA -0.289 3.878 4.170 -0.004 0.000 0.242 304 I C 1.893 177.989 176.117 -0.034 0.000 1.091 304 I CA 1.050 62.281 61.300 -0.115 0.000 1.368 304 I CB -0.391 37.420 38.000 -0.315 0.000 1.058 304 I HN 0.231 nan 8.210 nan 0.000 0.410 305 N N 0.881 119.545 118.700 -0.059 0.000 2.166 305 N HA -0.147 4.590 4.740 -0.004 0.000 0.186 305 N C 1.896 177.406 175.510 0.001 0.000 1.019 305 N CA 1.144 54.176 53.050 -0.029 0.000 0.856 305 N CB -0.323 38.141 38.487 -0.039 0.000 0.993 305 N HN 0.298 nan 8.380 nan 0.000 0.426 306 R N 0.448 120.954 120.500 0.011 0.000 2.083 306 R HA -0.016 4.321 4.340 -0.004 0.000 0.237 306 R C 2.077 178.405 176.300 0.047 0.000 1.137 306 R CA 1.493 57.609 56.100 0.028 0.000 0.951 306 R CB -0.285 30.037 30.300 0.037 0.000 0.851 306 R HN 0.206 nan 8.270 nan 0.000 0.434 307 A N 0.590 123.456 122.820 0.076 0.000 1.968 307 A HA -0.103 4.214 4.320 -0.004 0.000 0.217 307 A C 1.965 179.593 177.584 0.073 0.000 1.169 307 A CA 0.813 52.908 52.037 0.097 0.000 0.638 307 A CB -0.237 18.864 19.000 0.168 0.000 0.812 307 A HN 0.226 nan 8.150 nan 0.000 0.446 308 L N -0.536 120.722 121.223 0.058 0.000 2.095 308 L HA 0.168 4.506 4.340 -0.004 0.000 0.204 308 L C 2.590 179.481 176.870 0.036 0.000 1.080 308 L CA 1.864 56.733 54.840 0.048 0.000 0.759 308 L CB -0.875 41.204 42.059 0.033 0.000 0.914 308 L HN 0.296 nan 8.230 nan 0.000 0.439 309 A N -0.117 122.717 122.820 0.024 0.000 1.883 309 A HA -0.141 4.176 4.320 -0.004 0.000 0.217 309 A C 2.461 180.053 177.584 0.014 0.000 1.186 309 A CA 2.048 54.094 52.037 0.014 0.000 0.624 309 A CB -1.270 17.733 19.000 0.005 0.000 0.822 309 A HN 0.556 nan 8.150 nan 0.000 0.444 310 A N -0.216 122.616 122.820 0.019 0.000 1.902 310 A HA 0.135 4.452 4.320 -0.004 0.000 0.217 310 A C 2.535 180.132 177.584 0.022 0.000 1.181 310 A CA 2.287 54.332 52.037 0.014 0.000 0.623 310 A CB -1.114 17.899 19.000 0.023 0.000 0.818 310 A HN 1.115 nan 8.150 nan 0.000 0.443 311 A N -0.304 122.542 122.820 0.044 0.000 1.865 311 A HA -0.207 4.111 4.320 -0.004 0.000 0.217 311 A C 2.151 179.770 177.584 0.059 0.000 1.191 311 A CA 1.987 54.061 52.037 0.062 0.000 0.623 311 A CB -0.492 18.561 19.000 0.089 0.000 0.826 311 A HN 0.531 nan 8.150 nan 0.000 0.444 312 K N -0.584 119.847 120.400 0.052 0.000 2.097 312 K HA -0.153 4.165 4.320 -0.004 0.000 0.205 312 K C 2.235 178.862 176.600 0.045 0.000 1.050 312 K CA 1.600 57.920 56.287 0.055 0.000 0.938 312 K CB -0.132 32.395 32.500 0.045 0.000 0.718 312 K HN 0.543 nan 8.250 nan 0.000 0.442 313 K N 1.021 121.433 120.400 0.020 0.000 2.057 313 K HA -0.187 4.130 4.320 -0.004 0.000 0.207 313 K C 1.196 177.795 176.600 -0.003 0.000 1.049 313 K CA 2.059 58.345 56.287 -0.001 0.000 0.931 313 K CB 0.087 32.565 32.500 -0.038 0.000 0.714 313 K HN -0.011 nan 8.250 nan 0.000 0.440 314 D N -0.126 120.257 120.400 -0.029 0.000 2.213 314 D HA -0.081 4.557 4.640 -0.004 0.000 0.205 314 D C 1.565 177.753 176.300 -0.188 0.000 0.961 314 D CA 0.700 54.631 54.000 -0.114 0.000 0.853 314 D CB -0.253 40.493 40.800 -0.091 0.000 0.967 314 D HN 0.231 nan 8.370 nan 0.000 0.496 315 N N 0.628 119.333 118.700 0.007 0.000 2.166 315 N HA -0.130 4.608 4.740 -0.004 0.000 0.186 315 N C 1.016 176.548 175.510 0.037 0.000 1.019 315 N CA 1.188 54.290 53.050 0.085 0.000 0.856 315 N CB 0.083 38.667 38.487 0.162 0.000 0.993 315 N HN -0.004 nan 8.380 nan 0.000 0.426 316 D N -0.950 119.504 120.400 0.089 0.000 2.123 316 D HA -0.103 4.534 4.640 -0.004 0.000 0.200 316 D C 1.357 177.789 176.300 0.220 0.000 0.976 316 D CA 0.697 54.810 54.000 0.188 0.000 0.831 316 D CB -0.325 40.562 40.800 0.145 0.000 0.974 316 D HN 0.318 nan 8.370 nan 0.000 0.469 317 F N 0.140 120.034 119.950 -0.093 0.000 2.569 317 F HA 0.170 4.695 4.527 -0.004 0.000 0.295 317 F C 1.720 177.308 175.800 -0.355 0.000 1.115 317 F CA 0.606 58.529 58.000 -0.130 0.000 1.450 317 F CB 0.374 39.294 39.000 -0.133 0.000 1.107 317 F HN -0.149 nan 8.300 nan 0.000 0.563 318 I N -2.615 117.602 120.570 -0.589 0.000 3.669 318 I HA -0.058 4.110 4.170 -0.004 0.000 0.255 318 I C 1.275 176.840 176.117 -0.921 0.000 1.144 318 I CA 0.175 60.970 61.300 -0.842 0.000 1.447 318 I CB -0.492 36.845 38.000 -1.104 0.000 1.622 318 I HN -0.176 nan 8.210 nan 0.000 0.435 319 Y N 0.508 120.560 120.300 -0.413 0.000 2.397 319 Y HA 0.070 4.617 4.550 -0.004 0.000 0.292 319 Y C 0.741 176.541 175.900 -0.166 0.000 1.115 319 Y CA 0.537 58.507 58.100 -0.217 0.000 1.208 319 Y CB -0.478 37.955 38.460 -0.044 0.000 1.046 319 Y HN 0.184 nan 8.280 nan 0.000 0.552 320 H N -0.573 118.572 119.070 0.126 0.000 2.822 320 H HA -0.178 4.376 4.556 -0.004 0.000 0.295 320 H C -0.829 174.570 175.328 0.119 0.000 1.151 320 H CA 0.031 56.132 56.048 0.088 0.000 1.151 320 H CB -1.766 28.015 29.762 0.031 0.000 1.343 320 H HN 0.278 nan 8.280 nan 0.000 0.382 321 D N 0.952 121.500 120.400 0.246 0.000 2.488 321 D HA 0.022 4.659 4.640 -0.004 0.000 0.238 321 D C 0.895 177.285 176.300 0.151 0.000 1.138 321 D CA -0.085 54.030 54.000 0.193 0.000 0.873 321 D CB 0.518 41.448 40.800 0.217 0.000 1.183 321 D HN 0.322 nan 8.370 nan 0.000 0.458 322 R N 2.139 122.704 120.500 0.109 0.000 2.370 322 R HA 0.136 4.473 4.340 -0.004 0.000 0.309 322 R C -0.871 175.472 176.300 0.072 0.000 1.059 322 R CA -0.463 55.684 56.100 0.079 0.000 0.981 322 R CB 0.277 30.611 30.300 0.056 0.000 0.972 322 R HN 0.168 nan 8.270 nan 0.000 0.437 323 V N 8.910 128.866 119.914 0.069 0.000 2.403 323 V HA 0.112 4.230 4.120 -0.004 0.000 0.265 323 V C -1.426 174.691 176.094 0.037 0.000 1.034 323 V CA -1.048 61.287 62.300 0.058 0.000 1.036 323 V CB 0.370 32.228 31.823 0.058 0.000 1.032 323 V HN 0.847 nan 8.190 nan 0.000 0.478 324 P HA 0.214 nan 4.420 nan 0.000 0.272 324 P C -0.588 176.716 177.300 0.006 0.000 1.240 324 P CA -0.482 62.627 63.100 0.016 0.000 0.791 324 P CB 0.877 32.584 31.700 0.011 0.000 0.978 325 D N 0.587 120.985 120.400 -0.003 0.000 2.255 325 D HA 0.120 4.757 4.640 -0.004 0.000 0.249 325 D C 1.730 178.012 176.300 -0.030 0.000 1.078 325 D CA -0.379 53.611 54.000 -0.017 0.000 0.896 325 D CB 1.185 41.976 40.800 -0.016 0.000 1.194 325 D HN 0.255 nan 8.370 nan 0.000 0.429 326 L N 2.071 123.259 121.223 -0.058 0.000 2.021 326 L HA -0.277 4.060 4.340 -0.004 0.000 0.215 326 L C 2.381 179.215 176.870 -0.061 0.000 1.074 326 L CA 1.601 56.389 54.840 -0.087 0.000 0.760 326 L CB -0.595 41.348 42.059 -0.193 0.000 0.889 326 L HN 0.493 nan 8.230 nan 0.000 0.433 327 K N -0.862 119.508 120.400 -0.050 0.000 2.442 327 K HA -0.151 4.166 4.320 -0.004 0.000 0.198 327 K C 0.843 177.432 176.600 -0.019 0.000 1.044 327 K CA 1.489 57.757 56.287 -0.030 0.000 0.948 327 K CB -0.152 32.334 32.500 -0.023 0.000 0.762 327 K HN 0.345 nan 8.250 nan 0.000 0.472 328 D N 0.929 121.319 120.400 -0.018 0.000 2.354 328 D HA 0.105 4.742 4.640 -0.004 0.000 0.209 328 D C 0.521 176.816 176.300 -0.008 0.000 1.015 328 D CA 0.164 54.157 54.000 -0.010 0.000 0.867 328 D CB 0.262 41.057 40.800 -0.007 0.000 0.933 328 D HN 0.197 nan 8.370 nan 0.000 0.520 329 L N 1.467 122.684 121.223 -0.010 0.000 2.417 329 L HA 0.113 4.450 4.340 -0.004 0.000 0.268 329 L C 0.530 177.399 176.870 -0.002 0.000 1.158 329 L CA -0.583 54.254 54.840 -0.005 0.000 0.819 329 L CB 0.649 42.707 42.059 -0.001 0.000 1.112 329 L HN -0.276 nan 8.230 nan 0.000 0.458 330 D N 2.736 123.136 120.400 -0.001 0.000 2.423 330 D HA 0.117 4.755 4.640 -0.004 0.000 0.238 330 D C -1.978 174.327 176.300 0.008 0.000 1.142 330 D CA -0.591 53.410 54.000 0.001 0.000 0.884 330 D CB 0.315 41.114 40.800 -0.001 0.000 1.199 330 D HN 0.270 nan 8.370 nan 0.000 0.438 331 P HA 0.172 nan 4.420 nan 0.000 0.271 331 P C -0.030 177.280 177.300 0.017 0.000 1.218 331 P CA -0.257 62.852 63.100 0.015 0.000 0.780 331 P CB 0.614 32.321 31.700 0.011 0.000 0.901 332 I N 1.188 121.774 120.570 0.027 0.000 2.588 332 I HA 0.170 4.337 4.170 -0.004 0.000 0.283 332 I C 1.653 177.779 176.117 0.016 0.000 1.119 332 I CA 0.052 61.369 61.300 0.028 0.000 1.419 332 I CB 0.344 38.371 38.000 0.045 0.000 1.394 332 I HN 0.427 nan 8.210 nan 0.000 0.562 333 G N 5.267 114.073 108.800 0.010 0.000 2.553 333 G HA2 0.364 4.321 3.960 -0.004 0.000 0.278 333 G HA3 0.364 4.321 3.960 -0.004 0.000 0.278 333 G C -0.572 174.323 174.900 -0.009 0.000 1.349 333 G CA -0.529 44.570 45.100 -0.002 0.000 1.037 333 G HN 0.602 nan 8.290 nan 0.000 0.508 334 K N -0.570 119.815 120.400 -0.024 0.000 2.471 334 K HA 0.571 4.888 4.320 -0.004 0.000 0.252 334 K C -1.006 175.567 176.600 -0.045 0.000 0.938 334 K CA -0.543 55.716 56.287 -0.046 0.000 0.796 334 K CB 2.339 34.794 32.500 -0.075 0.000 1.161 334 K HN 0.550 nan 8.250 nan 0.000 0.425 335 A N 1.960 124.754 122.820 -0.043 0.000 2.310 335 A HA 0.367 4.684 4.320 -0.004 0.000 0.304 335 A C -0.551 176.996 177.584 -0.061 0.000 1.231 335 A CA -0.517 51.494 52.037 -0.044 0.000 0.799 335 A CB 1.347 20.331 19.000 -0.027 0.000 1.162 335 A HN 0.510 nan 8.150 nan 0.000 0.486 336 T N 3.078 117.593 114.554 -0.065 0.000 2.744 336 T HA 0.504 4.851 4.350 -0.004 0.000 0.291 336 T C 0.105 174.742 174.700 -0.105 0.000 0.957 336 T CA -0.184 61.889 62.100 -0.044 0.000 1.002 336 T CB -0.202 68.674 68.868 0.014 0.000 0.919 336 T HN 0.512 nan 8.240 nan 0.000 0.468 337 L N 5.373 126.467 121.223 -0.215 0.000 3.110 337 L HA 0.495 4.832 4.340 -0.004 0.000 0.266 337 L C -0.610 175.964 176.870 -0.492 0.000 1.257 337 L CA -0.256 54.286 54.840 -0.496 0.000 1.038 337 L CB 0.939 42.394 42.059 -1.008 0.000 1.395 337 L HN 0.399 nan 8.230 nan 0.000 0.566 338 V N 1.040 120.861 119.914 -0.154 0.000 2.817 338 V HA 0.388 4.506 4.120 -0.004 0.000 0.303 338 V C -1.132 174.962 176.094 -0.001 0.000 1.151 338 V CA -0.627 61.665 62.300 -0.014 0.000 0.929 338 V CB 2.658 34.520 31.823 0.065 0.000 1.030 338 V HN 0.314 nan 8.190 nan 0.000 0.427 339 K N 2.104 122.511 120.400 0.011 0.000 2.509 339 K HA 0.686 5.003 4.320 -0.004 0.000 0.266 339 K C -0.953 175.635 176.600 -0.020 0.000 0.987 339 K CA -0.795 55.484 56.287 -0.013 0.000 0.868 339 K CB 2.149 34.646 32.500 -0.004 0.000 1.421 339 K HN 0.359 nan 8.250 nan 0.000 0.444 340 S N 1.503 117.177 115.700 -0.042 0.000 2.430 340 S HA 0.092 4.559 4.470 -0.004 0.000 0.282 340 S C -0.439 174.128 174.600 -0.055 0.000 1.186 340 S CA -0.346 57.820 58.200 -0.057 0.000 1.060 340 S CB 0.346 63.508 63.200 -0.063 0.000 0.966 340 S HN 0.464 nan 8.310 nan 0.000 0.501 341 T N 6.920 121.434 114.554 -0.067 0.000 2.792 341 T HA 0.116 4.463 4.350 -0.004 0.000 0.286 341 T C -2.144 172.488 174.700 -0.113 0.000 0.970 341 T CA -0.633 61.429 62.100 -0.064 0.000 1.187 341 T CB -0.142 68.707 68.868 -0.033 0.000 0.915 341 T HN 0.325 nan 8.240 nan 0.000 0.529 342 P HA 0.107 nan 4.420 nan 0.000 0.267 342 P C -0.587 176.638 177.300 -0.125 0.000 1.200 342 P CA -0.372 62.688 63.100 -0.066 0.000 0.772 342 P CB 0.418 32.104 31.700 -0.024 0.000 0.855 343 V N 4.780 124.573 119.914 -0.201 0.000 2.356 343 V HA 0.158 4.275 4.120 -0.004 0.000 0.258 343 V C 0.193 176.174 176.094 -0.189 0.000 1.065 343 V CA 0.023 62.131 62.300 -0.320 0.000 0.935 343 V CB -0.508 30.870 31.823 -0.742 0.000 1.061 343 V HN 0.497 nan 8.190 nan 0.000 0.484 344 N N 3.948 122.595 118.700 -0.088 0.000 2.569 344 N HA 0.289 5.027 4.740 -0.004 0.000 0.254 344 N C -0.349 175.144 175.510 -0.029 0.000 1.004 344 N CA -0.382 52.645 53.050 -0.038 0.000 0.904 344 N CB 2.225 40.704 38.487 -0.012 0.000 1.165 344 N HN 0.495 nan 8.380 nan 0.000 0.513 345 V N 1.264 121.158 119.914 -0.034 0.000 2.599 345 V HA 0.238 4.356 4.120 -0.004 0.000 0.300 345 V C -1.615 174.455 176.094 -0.040 0.000 1.034 345 V CA -1.055 61.202 62.300 -0.071 0.000 1.115 345 V CB -0.473 31.275 31.823 -0.125 0.000 0.934 345 V HN 0.470 nan 8.190 nan 0.000 0.485 346 P HA 0.461 nan 4.420 nan 0.000 0.288 346 P C 0.553 177.800 177.300 -0.089 0.000 1.267 346 P CA -0.644 62.353 63.100 -0.172 0.000 0.815 346 P CB 1.755 33.372 31.700 -0.138 0.000 0.989 347 I N -0.631 119.883 120.570 -0.093 0.000 3.783 347 I HA 0.079 4.247 4.170 -0.004 0.000 0.310 347 I C 0.683 176.762 176.117 -0.063 0.000 1.274 347 I CA -0.195 61.089 61.300 -0.027 0.000 1.294 347 I CB -0.147 37.889 38.000 0.059 0.000 1.051 347 I HN 0.193 nan 8.210 nan 0.000 0.435 348 S N 0.960 116.611 115.700 -0.082 0.000 2.672 348 S HA 0.350 4.817 4.470 -0.004 0.000 0.276 348 S C 0.091 174.696 174.600 0.009 0.000 1.207 348 S CA -0.683 57.491 58.200 -0.043 0.000 1.002 348 S CB 1.241 64.437 63.200 -0.007 0.000 0.998 348 S HN 0.181 nan 8.310 nan 0.000 0.542 349 Q N 1.286 121.092 119.800 0.009 0.000 2.286 349 Q HA 0.207 4.545 4.340 -0.004 0.000 0.267 349 Q C -0.334 175.706 176.000 0.068 0.000 1.028 349 Q CA 0.473 56.290 55.803 0.023 0.000 0.901 349 Q CB 0.503 29.240 28.738 -0.002 0.000 1.183 349 Q HN 0.818 nan 8.270 nan 0.000 0.392 350 K N 2.032 122.478 120.400 0.076 0.000 4.007 350 K HA -0.235 4.082 4.320 -0.004 0.000 0.279 350 K C -0.342 176.340 176.600 0.137 0.000 0.919 350 K CA 0.105 56.442 56.287 0.083 0.000 0.800 350 K CB -1.137 31.387 32.500 0.040 0.000 1.572 350 K HN 0.405 nan 8.250 nan 0.000 0.443 351 F N 1.730 121.684 119.950 0.006 0.000 2.471 351 F HA 0.181 4.705 4.527 -0.005 0.000 0.353 351 F C 0.845 176.652 175.800 0.011 0.000 1.113 351 F CA 0.333 58.341 58.000 0.013 0.000 1.262 351 F CB 0.780 39.792 39.000 0.020 0.000 1.146 351 F HN 0.235 nan 8.300 nan 0.000 0.578 352 T N 2.526 116.675 114.554 -0.676 0.000 2.928 352 T HA 0.239 4.586 4.350 -0.004 0.000 0.296 352 T C -1.014 173.063 174.700 -1.039 0.000 1.000 352 T CA -1.064 60.600 62.100 -0.727 0.000 0.989 352 T CB 1.200 69.878 68.868 -0.316 0.000 1.005 352 T HN 0.551 nan 8.240 nan 0.000 0.442 353 D N 2.654 122.499 120.400 -0.925 0.000 2.401 353 D HA 0.095 4.732 4.640 -0.004 0.000 0.254 353 D C 1.177 177.338 176.300 -0.231 0.000 1.192 353 D CA -0.677 53.042 54.000 -0.469 0.000 0.885 353 D CB 0.601 41.340 40.800 -0.102 0.000 1.147 353 D HN 0.602 nan 8.370 nan 0.000 0.478 354 L N 3.069 124.178 121.223 -0.191 0.000 2.549 354 L HA -0.073 4.265 4.340 -0.004 0.000 0.230 354 L C 0.470 176.920 176.870 -0.700 0.000 1.162 354 L CA 0.594 55.161 54.840 -0.455 0.000 0.834 354 L CB -0.323 41.386 42.059 -0.583 0.000 0.947 354 L HN 0.407 nan 8.230 nan 0.000 0.452 355 F N -1.953 117.989 119.950 -0.013 0.000 2.677 355 F HA 0.196 4.721 4.527 -0.003 0.000 0.388 355 F C 1.519 177.409 175.800 0.151 0.000 1.400 355 F CA -0.344 57.715 58.000 0.097 0.000 1.162 355 F CB 0.079 39.237 39.000 0.264 0.000 1.135 355 F HN -0.143 nan 8.300 nan 0.000 0.516 356 E N 0.993 121.292 120.200 0.165 0.000 2.028 356 E HA -0.138 4.210 4.350 -0.004 0.000 0.190 356 E C 1.830 178.538 176.600 0.180 0.000 0.984 356 E CA 1.075 57.556 56.400 0.134 0.000 0.800 356 E CB 0.300 30.013 29.700 0.022 0.000 0.758 356 E HN 0.088 nan 8.360 nan 0.000 0.448 357 K N 0.364 120.896 120.400 0.219 0.000 2.525 357 K HA 0.095 4.412 4.320 -0.004 0.000 0.192 357 K C 1.115 177.878 176.600 0.272 0.000 1.029 357 K CA -0.007 56.417 56.287 0.228 0.000 1.029 357 K CB -0.347 32.282 32.500 0.215 0.000 0.814 357 K HN 0.118 nan 8.250 nan 0.000 0.503 358 M N 0.000 119.825 119.600 0.375 0.000 2.572 358 M HA 0.000 4.477 4.480 -0.004 0.000 0.227 358 M CA 0.000 55.429 55.300 0.215 0.000 0.988 358 M CB 0.000 32.838 32.600 0.396 0.000 1.302 358 M HN 0.000 nan 8.290 nan 0.000 0.411