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 1n5d_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSNTRVALVT GANKGIGFAI VRDLCRQFAG DVVLTARDVA RGQAAVKQLQ DATA SEQUENCE AEGLSPRFHQ LDIIDLQSIR ALCDFLRKEY GGLDVLVNNA AIAFQLDNPT DATA SEQUENCE PFHIQAELTM KTNFMGTRNV CTELLPLIKP QGRVVNVSST EGVRALNECS DATA SEQUENCE PELQQKFKSE TITEEELVGL MNKFVEDTKN GVHRKEGWSD STYGVTKIGV DATA SEQUENCE SVLSRIYARK LREQRAGDKI LLNACCPGWV RTDMGGPKAP KSPEVGAETP DATA SEQUENCE VYLALLPSDA EGPHGQFVTD KKVVEWGVPP ESYPWVNA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.568 174.600 -0.053 0.000 1.055 1 S CA 0.000 58.175 58.200 -0.041 0.000 1.107 1 S CB 0.000 63.165 63.200 -0.058 0.000 0.593 2 S N 0.652 116.339 115.700 -0.022 0.000 2.606 2 S HA 0.430 4.900 4.470 -0.000 0.000 0.290 2 S C -1.290 173.323 174.600 0.021 0.000 1.103 2 S CA -0.509 57.683 58.200 -0.013 0.000 0.870 2 S CB 0.605 63.796 63.200 -0.015 0.000 1.077 2 S HN 0.123 nan 8.310 nan 0.000 0.448 3 N N 1.165 119.874 118.700 0.015 0.000 2.230 3 N HA 0.222 4.962 4.740 -0.000 0.000 0.202 3 N C -0.604 174.924 175.510 0.030 0.000 1.119 3 N CA 0.078 53.137 53.050 0.015 0.000 0.851 3 N CB 0.954 39.440 38.487 -0.002 0.000 0.990 3 N HN 0.456 nan 8.380 nan 0.000 0.497 4 T N 1.086 115.683 114.554 0.072 0.000 2.767 4 T HA 0.326 4.676 4.350 -0.000 0.000 0.288 4 T C 0.443 175.235 174.700 0.152 0.000 0.963 4 T CA -0.561 61.603 62.100 0.108 0.000 1.019 4 T CB 1.160 70.125 68.868 0.162 0.000 0.923 4 T HN 0.015 nan 8.240 nan 0.000 0.468 5 R N 1.440 121.991 120.500 0.085 0.000 2.615 5 R HA 0.629 4.969 4.340 -0.000 0.000 0.270 5 R C -0.547 175.872 176.300 0.198 0.000 1.081 5 R CA -0.638 55.534 56.100 0.120 0.000 1.154 5 R CB 0.851 31.181 30.300 0.050 0.000 1.063 5 R HN 0.357 nan 8.270 nan 0.000 0.519 6 V N 0.706 120.676 119.914 0.093 0.000 2.808 6 V HA 0.681 4.801 4.120 -0.000 0.000 0.308 6 V C -1.333 174.587 176.094 -0.290 0.000 1.099 6 V CA -0.482 61.709 62.300 -0.182 0.000 0.920 6 V CB 1.924 33.221 31.823 -0.875 0.000 1.014 6 V HN 0.928 nan 8.190 nan 0.000 0.425 7 A N 6.197 128.727 122.820 -0.483 0.000 2.355 7 A HA 0.965 5.285 4.320 -0.000 0.000 0.324 7 A C -1.259 176.119 177.584 -0.343 0.000 1.117 7 A CA -0.653 51.036 52.037 -0.581 0.000 0.785 7 A CB 1.618 20.002 19.000 -1.027 0.000 1.254 7 A HN 1.330 nan 8.150 nan 0.000 0.453 8 L N 2.168 123.237 121.223 -0.257 0.000 2.422 8 L HA 0.784 5.124 4.340 -0.000 0.000 0.264 8 L C -1.626 175.169 176.870 -0.125 0.000 0.984 8 L CA -0.627 54.116 54.840 -0.161 0.000 0.819 8 L CB 2.249 44.228 42.059 -0.133 0.000 1.330 8 L HN 0.498 nan 8.230 nan 0.000 0.410 9 V N 1.721 121.588 119.914 -0.080 0.000 2.656 9 V HA 0.559 4.679 4.120 -0.000 0.000 0.307 9 V C -0.002 176.083 176.094 -0.015 0.000 1.051 9 V CA -0.480 61.791 62.300 -0.049 0.000 0.893 9 V CB 2.146 33.947 31.823 -0.038 0.000 0.999 9 V HN 0.841 nan 8.190 nan 0.000 0.426 10 T N -0.113 114.437 114.554 -0.008 0.000 2.909 10 T HA 0.592 4.942 4.350 -0.000 0.000 0.286 10 T C 0.824 175.545 174.700 0.035 0.000 1.002 10 T CA 0.205 62.310 62.100 0.009 0.000 1.074 10 T CB 1.384 70.252 68.868 -0.000 0.000 0.984 10 T HN 2.104 nan 8.240 nan 0.000 0.495 11 G N 0.898 109.728 108.800 0.050 0.000 2.372 11 G HA2 0.074 4.033 3.960 -0.000 0.000 0.297 11 G HA3 0.074 4.033 3.960 -0.000 0.000 0.297 11 G C 0.479 175.431 174.900 0.086 0.000 1.005 11 G CA -0.077 45.061 45.100 0.063 0.000 1.173 11 G HN 1.602 nan 8.290 nan 0.000 0.511 12 A N 0.422 123.311 122.820 0.116 0.000 2.594 12 A HA 0.356 4.676 4.320 -0.000 0.000 0.287 12 A C 1.734 179.464 177.584 0.243 0.000 1.227 12 A CA 0.676 52.811 52.037 0.163 0.000 0.952 12 A CB -0.072 19.007 19.000 0.132 0.000 1.161 12 A HN 0.769 nan 8.150 nan 0.000 0.524 13 N N 1.054 119.853 118.700 0.166 0.000 2.463 13 N HA -0.036 4.704 4.740 -0.000 0.000 0.181 13 N C 0.317 175.805 175.510 -0.036 0.000 1.078 13 N CA 0.790 53.902 53.050 0.105 0.000 0.902 13 N CB 0.026 38.538 38.487 0.042 0.000 0.970 13 N HN 0.720 nan 8.380 nan 0.000 0.451 14 K N -2.333 118.083 120.400 0.026 0.000 2.617 14 K HA 0.501 4.821 4.320 -0.000 0.000 0.293 14 K C 0.162 176.808 176.600 0.078 0.000 1.034 14 K CA -0.430 55.820 56.287 -0.063 0.000 0.884 14 K CB 1.259 33.695 32.500 -0.107 0.000 1.541 14 K HN -0.070 nan 8.250 nan 0.000 0.409 15 G N 0.893 109.728 108.800 0.059 0.000 2.575 15 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.267 15 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.267 15 G C 0.755 175.742 174.900 0.146 0.000 1.264 15 G CA 0.237 45.391 45.100 0.090 0.000 0.935 15 G HN 0.706 nan 8.290 nan 0.000 0.568 16 I N 1.461 122.094 120.570 0.105 0.000 2.194 16 I HA -0.142 4.028 4.170 -0.000 0.000 0.246 16 I C 3.095 179.269 176.117 0.094 0.000 1.093 16 I CA 2.046 63.401 61.300 0.093 0.000 1.355 16 I CB -0.825 37.221 38.000 0.077 0.000 1.046 16 I HN 0.696 nan 8.210 nan 0.000 0.413 17 G N 0.719 109.581 108.800 0.104 0.000 2.440 17 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.218 17 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.218 17 G C 1.592 176.565 174.900 0.122 0.000 1.154 17 G CA 0.651 45.808 45.100 0.094 0.000 0.767 17 G HN 0.341 nan 8.290 nan 0.000 0.552 18 F N 2.443 122.404 119.950 0.018 0.000 2.102 18 F HA 0.080 4.607 4.527 -0.000 0.000 0.298 18 F C 2.815 178.623 175.800 0.015 0.000 1.105 18 F CA 1.319 59.330 58.000 0.018 0.000 1.239 18 F CB -0.497 38.512 39.000 0.015 0.000 0.991 18 F HN 0.230 nan 8.300 nan 0.000 0.474 19 A N 0.887 123.729 122.820 0.038 0.000 1.917 19 A HA -0.207 4.112 4.320 -0.000 0.000 0.219 19 A C 2.349 179.867 177.584 -0.111 0.000 1.182 19 A CA 2.162 54.160 52.037 -0.065 0.000 0.633 19 A CB -1.351 17.675 19.000 0.042 0.000 0.819 19 A HN 0.535 nan 8.150 nan 0.000 0.448 20 I N -0.421 120.114 120.570 -0.058 0.000 2.226 20 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 20 I C 2.288 178.345 176.117 -0.100 0.000 1.100 20 I CA 1.272 62.537 61.300 -0.058 0.000 1.374 20 I CB -0.342 37.639 38.000 -0.030 0.000 1.057 20 I HN 0.168 nan 8.210 nan 0.000 0.413 21 V N 0.870 120.703 119.914 -0.135 0.000 2.515 21 V HA -0.263 3.857 4.120 -0.000 0.000 0.250 21 V C 2.600 178.588 176.094 -0.177 0.000 1.058 21 V CA 1.820 64.033 62.300 -0.145 0.000 1.064 21 V CB -0.872 30.874 31.823 -0.128 0.000 0.675 21 V HN 0.440 nan 8.190 nan 0.000 0.461 22 R N 0.427 120.762 120.500 -0.275 0.000 2.070 22 R HA -0.201 4.139 4.340 -0.000 0.000 0.233 22 R C 2.018 178.249 176.300 -0.113 0.000 1.137 22 R CA 2.276 58.234 56.100 -0.236 0.000 0.945 22 R CB -0.416 29.701 30.300 -0.304 0.000 0.845 22 R HN 0.436 nan 8.270 nan 0.000 0.430 23 D N 0.585 120.932 120.400 -0.089 0.000 2.178 23 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 23 D C 1.949 178.245 176.300 -0.007 0.000 0.980 23 D CA 0.983 54.962 54.000 -0.035 0.000 0.842 23 D CB -0.063 40.725 40.800 -0.020 0.000 0.948 23 D HN 0.294 nan 8.370 nan 0.000 0.472 24 L N -0.155 121.053 121.223 -0.025 0.000 2.072 24 L HA -0.137 4.203 4.340 -0.000 0.000 0.205 24 L C 2.415 179.325 176.870 0.068 0.000 1.079 24 L CA 0.643 55.490 54.840 0.011 0.000 0.752 24 L CB -0.373 41.630 42.059 -0.094 0.000 0.906 24 L HN 0.134 nan 8.230 nan 0.000 0.436 25 C N -0.144 119.167 119.300 0.017 0.000 2.410 25 C HA -0.153 4.307 4.460 -0.000 0.000 0.281 25 C C 2.918 177.936 174.990 0.047 0.000 1.318 25 C CA 0.876 59.916 59.018 0.038 0.000 1.776 25 C CB -1.077 26.663 27.740 -0.001 0.000 1.942 25 C HN 0.428 nan 8.230 nan 0.000 0.508 26 R N -0.272 120.247 120.500 0.032 0.000 2.075 26 R HA -0.012 4.328 4.340 -0.000 0.000 0.220 26 R C 2.116 178.442 176.300 0.043 0.000 1.118 26 R CA 0.895 57.012 56.100 0.028 0.000 0.986 26 R CB -0.211 30.096 30.300 0.011 0.000 0.884 26 R HN 0.611 nan 8.270 nan 0.000 0.439 27 Q N -0.617 119.221 119.800 0.064 0.000 2.384 27 Q HA 0.115 4.455 4.340 -0.000 0.000 0.207 27 Q C -0.321 175.747 176.000 0.113 0.000 0.904 27 Q CA -0.018 55.827 55.803 0.071 0.000 0.933 27 Q CB 0.503 29.281 28.738 0.067 0.000 1.077 27 Q HN 0.110 nan 8.270 nan 0.000 0.522 28 F N 1.115 121.053 119.950 -0.021 0.000 2.408 28 F HA 0.472 4.999 4.527 -0.000 0.000 0.344 28 F C -0.254 175.534 175.800 -0.019 0.000 1.112 28 F CA -1.074 56.911 58.000 -0.025 0.000 1.096 28 F CB 0.871 39.850 39.000 -0.034 0.000 1.129 28 F HN -0.145 nan 8.300 nan 0.000 0.486 29 A N 5.196 127.615 122.820 -0.668 0.000 2.807 29 A HA 0.644 4.964 4.320 -0.000 0.000 0.307 29 A C 0.315 177.550 177.584 -0.582 0.000 1.532 29 A CA 0.629 52.383 52.037 -0.471 0.000 1.215 29 A CB -1.089 17.693 19.000 -0.364 0.000 1.127 29 A HN 1.346 nan 8.150 nan 0.000 0.543 30 G N 0.890 109.577 108.800 -0.188 0.000 2.359 30 G HA2 0.323 4.283 3.960 -0.000 0.000 0.293 30 G HA3 0.323 4.283 3.960 -0.000 0.000 0.293 30 G C -1.775 173.298 174.900 0.287 0.000 1.300 30 G CA -0.955 44.180 45.100 0.057 0.000 0.888 30 G HN 0.324 nan 8.290 nan 0.000 0.541 31 D N -0.339 120.212 120.400 0.252 0.000 2.382 31 D HA 0.467 5.107 4.640 -0.000 0.000 0.245 31 D C 0.205 176.559 176.300 0.090 0.000 1.120 31 D CA 0.228 54.337 54.000 0.182 0.000 0.890 31 D CB 1.781 42.710 40.800 0.215 0.000 1.201 31 D HN 0.320 nan 8.370 nan 0.000 0.433 32 V N 2.563 122.510 119.914 0.055 0.000 2.409 32 V HA 0.257 4.377 4.120 -0.000 0.000 0.291 32 V C 0.044 176.135 176.094 -0.006 0.000 1.020 32 V CA -0.856 61.415 62.300 -0.049 0.000 0.848 32 V CB 1.889 33.688 31.823 -0.040 0.000 0.990 32 V HN 0.225 nan 8.190 nan 0.000 0.430 33 V N 6.434 126.322 119.914 -0.044 0.000 2.350 33 V HA 0.387 4.507 4.120 -0.000 0.000 0.276 33 V C -0.024 176.079 176.094 0.015 0.000 1.028 33 V CA -0.360 61.955 62.300 0.026 0.000 0.860 33 V CB 1.512 33.362 31.823 0.045 0.000 0.990 33 V HN 0.729 nan 8.190 nan 0.000 0.453 34 L N 6.240 127.509 121.223 0.077 0.000 2.312 34 L HA 0.731 5.071 4.340 -0.000 0.000 0.281 34 L C 0.402 177.332 176.870 0.100 0.000 1.070 34 L CA 0.168 55.079 54.840 0.119 0.000 0.805 34 L CB 1.618 43.805 42.059 0.214 0.000 1.174 34 L HN 0.872 nan 8.230 nan 0.000 0.434 35 T N 2.021 116.619 114.554 0.074 0.000 2.916 35 T HA 0.916 5.266 4.350 -0.000 0.000 0.292 35 T C -0.753 174.037 174.700 0.150 0.000 1.055 35 T CA -0.405 61.691 62.100 -0.006 0.000 1.009 35 T CB 2.018 70.848 68.868 -0.064 0.000 1.118 35 T HN 0.929 nan 8.240 nan 0.000 0.497 36 A N 1.660 124.597 122.820 0.195 0.000 2.594 36 A HA 0.639 4.959 4.320 -0.000 0.000 0.296 36 A C 0.792 178.476 177.584 0.167 0.000 1.061 36 A CA -0.784 51.379 52.037 0.210 0.000 0.689 36 A CB 1.244 20.413 19.000 0.282 0.000 1.280 36 A HN 1.054 nan 8.150 nan 0.000 0.406 37 R N 0.702 121.263 120.500 0.102 0.000 2.148 37 R HA 0.017 4.356 4.340 -0.000 0.000 0.223 37 R C -0.029 176.321 176.300 0.083 0.000 1.088 37 R CA 1.232 57.377 56.100 0.075 0.000 0.985 37 R CB 0.103 30.430 30.300 0.046 0.000 0.880 37 R HN 0.603 nan 8.270 nan 0.000 0.451 38 D N 0.823 121.273 120.400 0.085 0.000 2.280 38 D HA 0.097 4.737 4.640 -0.000 0.000 0.236 38 D C 1.006 177.347 176.300 0.068 0.000 1.082 38 D CA -0.327 53.705 54.000 0.054 0.000 0.834 38 D CB 2.212 43.020 40.800 0.013 0.000 1.100 38 D HN -0.114 nan 8.370 nan 0.000 0.486 39 V N 4.328 124.276 119.914 0.057 0.000 2.358 39 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 39 V C 2.472 178.434 176.094 -0.219 0.000 1.047 39 V CA 2.131 64.423 62.300 -0.013 0.000 1.035 39 V CB -0.678 31.163 31.823 0.030 0.000 0.658 39 V HN 0.723 nan 8.190 nan 0.000 0.452 40 A N -0.017 122.725 122.820 -0.130 0.000 1.877 40 A HA -0.264 4.056 4.320 -0.000 0.000 0.216 40 A C 2.372 179.859 177.584 -0.162 0.000 1.186 40 A CA 2.179 54.131 52.037 -0.142 0.000 0.620 40 A CB -0.556 18.392 19.000 -0.086 0.000 0.822 40 A HN 0.457 nan 8.150 nan 0.000 0.443 41 R N -0.800 119.627 120.500 -0.121 0.000 2.081 41 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 41 R C 2.299 178.513 176.300 -0.143 0.000 1.131 41 R CA 1.568 57.604 56.100 -0.107 0.000 0.960 41 R CB -0.685 29.579 30.300 -0.060 0.000 0.856 41 R HN 0.509 nan 8.270 nan 0.000 0.436 42 G N -0.326 108.360 108.800 -0.190 0.000 2.421 42 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.216 42 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.216 42 G C 1.210 175.764 174.900 -0.577 0.000 1.171 42 G CA 0.531 45.455 45.100 -0.292 0.000 0.775 42 G HN 0.367 nan 8.290 nan 0.000 0.543 43 Q N 0.041 119.396 119.800 -0.742 0.000 2.119 43 Q HA 0.077 4.417 4.340 -0.000 0.000 0.201 43 Q C 3.021 178.878 176.000 -0.237 0.000 0.972 43 Q CA 0.979 56.463 55.803 -0.531 0.000 0.847 43 Q CB -0.216 28.259 28.738 -0.438 0.000 0.903 43 Q HN 0.472 nan 8.270 nan 0.000 0.433 44 A N 1.233 123.938 122.820 -0.193 0.000 1.883 44 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 44 A C 2.311 179.851 177.584 -0.072 0.000 1.186 44 A CA 1.749 53.717 52.037 -0.116 0.000 0.624 44 A CB -0.923 18.007 19.000 -0.117 0.000 0.822 44 A HN 0.416 nan 8.150 nan 0.000 0.444 45 A N -0.623 122.155 122.820 -0.070 0.000 1.908 45 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 45 A C 2.243 179.947 177.584 0.200 0.000 1.181 45 A CA 1.928 53.993 52.037 0.047 0.000 0.627 45 A CB -0.964 18.092 19.000 0.092 0.000 0.818 45 A HN 0.432 nan 8.150 nan 0.000 0.445 46 V N 0.115 120.083 119.914 0.091 0.000 2.295 46 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 46 V C 2.514 178.653 176.094 0.076 0.000 1.049 46 V CA 2.394 64.753 62.300 0.098 0.000 1.024 46 V CB -0.706 31.148 31.823 0.052 0.000 0.648 46 V HN 0.691 nan 8.190 nan 0.000 0.447 47 K N -0.107 120.310 120.400 0.029 0.000 2.032 47 K HA -0.294 4.026 4.320 -0.000 0.000 0.209 47 K C 2.341 178.970 176.600 0.049 0.000 1.048 47 K CA 2.094 58.395 56.287 0.022 0.000 0.927 47 K CB -0.224 32.270 32.500 -0.010 0.000 0.712 47 K HN 0.510 nan 8.250 nan 0.000 0.441 48 Q N 0.348 120.191 119.800 0.072 0.000 2.135 48 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 48 Q C 2.025 178.111 176.000 0.143 0.000 0.981 48 Q CA 1.344 57.210 55.803 0.104 0.000 0.856 48 Q CB 0.021 28.831 28.738 0.120 0.000 0.902 48 Q HN 0.409 nan 8.270 nan 0.000 0.425 49 L N 0.086 121.407 121.223 0.163 0.000 2.240 49 L HA -0.144 4.196 4.340 -0.000 0.000 0.211 49 L C 2.369 179.273 176.870 0.056 0.000 1.106 49 L CA 0.731 55.628 54.840 0.095 0.000 0.793 49 L CB -0.215 41.870 42.059 0.044 0.000 0.927 49 L HN 0.309 nan 8.230 nan 0.000 0.446 50 Q N -0.035 119.799 119.800 0.058 0.000 2.167 50 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 50 Q C 2.171 178.193 176.000 0.036 0.000 0.970 50 Q CA 1.332 57.160 55.803 0.043 0.000 0.855 50 Q CB -0.193 28.568 28.738 0.040 0.000 0.911 50 Q HN 0.504 nan 8.270 nan 0.000 0.438 51 A N 1.144 123.988 122.820 0.040 0.000 2.248 51 A HA -0.128 4.192 4.320 -0.000 0.000 0.210 51 A C 1.187 178.790 177.584 0.032 0.000 1.174 51 A CA 0.739 52.796 52.037 0.033 0.000 0.750 51 A CB -0.056 18.965 19.000 0.035 0.000 0.780 51 A HN 0.308 nan 8.150 nan 0.000 0.478 52 E N -2.004 118.215 120.200 0.032 0.000 2.526 52 E HA 0.311 4.661 4.350 -0.000 0.000 0.208 52 E C 1.068 177.679 176.600 0.018 0.000 0.997 52 E CA 0.276 56.691 56.400 0.025 0.000 0.961 52 E CB 0.420 30.134 29.700 0.023 0.000 1.030 52 E HN 0.628 nan 8.360 nan 0.000 0.483 53 G N 1.536 110.348 108.800 0.021 0.000 2.213 53 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.236 53 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.236 53 G C 0.284 175.196 174.900 0.021 0.000 0.991 53 G CA -0.185 44.926 45.100 0.019 0.000 0.629 53 G HN 0.137 nan 8.290 nan 0.000 0.517 54 L N 1.625 122.859 121.223 0.019 0.000 2.436 54 L HA 0.586 4.926 4.340 -0.000 0.000 0.265 54 L C 0.753 177.642 176.870 0.032 0.000 1.168 54 L CA 0.297 55.148 54.840 0.019 0.000 0.815 54 L CB 1.521 43.580 42.059 -0.000 0.000 1.109 54 L HN 0.453 nan 8.230 nan 0.000 0.462 55 S N 1.061 116.786 115.700 0.042 0.000 2.312 55 S HA 0.461 4.931 4.470 -0.000 0.000 0.173 55 S C -2.294 172.350 174.600 0.075 0.000 1.488 55 S CA -0.998 57.236 58.200 0.058 0.000 1.239 55 S CB 0.648 63.883 63.200 0.058 0.000 1.215 55 S HN 0.426 nan 8.310 nan 0.000 0.438 56 P HA 0.506 nan 4.420 nan 0.000 0.282 56 P C -0.690 176.692 177.300 0.137 0.000 1.259 56 P CA -0.686 62.470 63.100 0.094 0.000 0.826 56 P CB 1.162 32.905 31.700 0.071 0.000 1.064 57 R N 0.628 121.226 120.500 0.162 0.000 2.532 57 R HA 0.542 4.882 4.340 -0.000 0.000 0.272 57 R C -0.382 176.054 176.300 0.228 0.000 1.032 57 R CA -0.515 55.710 56.100 0.209 0.000 1.089 57 R CB 0.715 31.178 30.300 0.272 0.000 1.098 57 R HN 0.462 nan 8.270 nan 0.000 0.526 58 F N 1.428 121.418 119.950 0.067 0.000 2.538 58 F HA 0.415 4.942 4.527 -0.000 0.000 0.325 58 F C -0.611 175.164 175.800 -0.043 0.000 1.066 58 F CA -0.529 57.484 58.000 0.022 0.000 0.946 58 F CB 1.545 40.540 39.000 -0.008 0.000 1.199 58 F HN 0.353 nan 8.300 nan 0.000 0.473 59 H N 4.557 122.641 119.070 -1.642 0.000 3.087 59 H HA 0.155 4.711 4.556 -0.000 0.000 0.348 59 H C -1.449 173.049 175.328 -1.384 0.000 1.092 59 H CA -0.568 54.690 56.048 -1.317 0.000 1.285 59 H CB 1.929 31.189 29.762 -0.836 0.000 1.875 59 H HN 0.685 nan 8.280 nan 0.000 0.512 60 Q N 3.228 122.465 119.800 -0.938 0.000 2.392 60 Q HA 0.281 4.621 4.340 -0.000 0.000 0.262 60 Q C -1.243 174.727 176.000 -0.050 0.000 1.003 60 Q CA -0.211 55.417 55.803 -0.293 0.000 0.888 60 Q CB 0.634 29.302 28.738 -0.117 0.000 1.260 60 Q HN 0.530 nan 8.270 nan 0.000 0.435 61 L N 4.039 125.261 121.223 -0.001 0.000 2.949 61 L HA 0.298 4.638 4.340 -0.000 0.000 0.258 61 L C -1.995 174.891 176.870 0.026 0.000 0.941 61 L CA -0.217 54.633 54.840 0.018 0.000 1.053 61 L CB 1.854 43.911 42.059 -0.003 0.000 1.550 61 L HN 0.583 nan 8.230 nan 0.000 0.493 62 D N 5.044 125.458 120.400 0.024 0.000 2.441 62 D HA 0.301 4.941 4.640 -0.000 0.000 0.231 62 D C 1.355 177.665 176.300 0.016 0.000 1.073 62 D CA -0.391 53.623 54.000 0.024 0.000 0.850 62 D CB 1.200 42.015 40.800 0.025 0.000 1.062 62 D HN 0.699 nan 8.370 nan 0.000 0.524 63 I N 0.935 121.512 120.570 0.013 0.000 3.164 63 I HA -0.078 4.092 4.170 -0.000 0.000 0.278 63 I C 0.498 176.619 176.117 0.006 0.000 1.320 63 I CA 0.424 61.727 61.300 0.004 0.000 1.422 63 I CB 0.018 38.019 38.000 0.001 0.000 1.066 63 I HN 0.212 nan 8.210 nan 0.000 0.503 64 I N 0.673 121.251 120.570 0.013 0.000 3.708 64 I HA 0.129 4.299 4.170 -0.000 0.000 0.302 64 I C 0.590 176.716 176.117 0.015 0.000 1.255 64 I CA 0.587 61.897 61.300 0.016 0.000 1.362 64 I CB -0.625 37.389 38.000 0.023 0.000 1.100 64 I HN 0.241 nan 8.210 nan 0.000 0.434 65 D N 1.968 122.377 120.400 0.014 0.000 2.411 65 D HA 0.083 4.723 4.640 -0.000 0.000 0.225 65 D C 1.293 177.600 176.300 0.011 0.000 1.156 65 D CA -0.058 53.951 54.000 0.014 0.000 0.874 65 D CB 1.158 41.967 40.800 0.016 0.000 1.034 65 D HN 0.059 nan 8.370 nan 0.000 0.502 66 L N 3.525 124.754 121.223 0.010 0.000 2.081 66 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 66 L C 2.299 179.173 176.870 0.008 0.000 1.080 66 L CA 1.447 56.291 54.840 0.006 0.000 0.754 66 L CB 0.042 42.105 42.059 0.007 0.000 0.893 66 L HN 0.515 nan 8.230 nan 0.000 0.433 67 Q N -1.431 118.377 119.800 0.012 0.000 2.167 67 Q HA -0.218 4.122 4.340 -0.000 0.000 0.202 67 Q C 2.294 178.307 176.000 0.020 0.000 0.970 67 Q CA 1.653 57.465 55.803 0.015 0.000 0.855 67 Q CB 0.015 28.762 28.738 0.016 0.000 0.911 67 Q HN 0.463 nan 8.270 nan 0.000 0.438 68 S N -0.180 115.532 115.700 0.020 0.000 2.368 68 S HA -0.111 4.359 4.470 -0.000 0.000 0.224 68 S C 1.828 176.442 174.600 0.024 0.000 1.029 68 S CA 1.079 59.296 58.200 0.028 0.000 0.988 68 S CB -0.261 62.953 63.200 0.025 0.000 0.838 68 S HN 0.486 nan 8.310 nan 0.000 0.462 69 I N 1.032 121.607 120.570 0.008 0.000 2.179 69 I HA -0.182 3.988 4.170 -0.000 0.000 0.242 69 I C 2.903 179.014 176.117 -0.009 0.000 1.088 69 I CA 1.295 62.590 61.300 -0.008 0.000 1.357 69 I CB -0.383 37.609 38.000 -0.013 0.000 1.051 69 I HN 0.261 nan 8.210 nan 0.000 0.409 70 R N 0.642 121.142 120.500 0.001 0.000 2.105 70 R HA -0.173 4.167 4.340 -0.000 0.000 0.239 70 R C 2.423 178.731 176.300 0.015 0.000 1.135 70 R CA 1.552 57.654 56.100 0.004 0.000 0.967 70 R CB -0.440 29.866 30.300 0.009 0.000 0.861 70 R HN 0.398 nan 8.270 nan 0.000 0.442 71 A N 1.127 123.966 122.820 0.031 0.000 1.933 71 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 71 A C 2.056 179.664 177.584 0.039 0.000 1.175 71 A CA 1.013 53.088 52.037 0.063 0.000 0.628 71 A CB -0.431 18.628 19.000 0.098 0.000 0.814 71 A HN 0.246 nan 8.150 nan 0.000 0.444 72 L N -0.077 121.121 121.223 -0.043 0.000 2.046 72 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 72 L C 2.457 179.295 176.870 -0.055 0.000 1.077 72 L CA 2.112 56.828 54.840 -0.206 0.000 0.747 72 L CB -1.041 40.907 42.059 -0.186 0.000 0.896 72 L HN 0.467 nan 8.230 nan 0.000 0.432 73 C N -0.011 119.272 119.300 -0.028 0.000 2.398 73 C HA -0.190 4.270 4.460 -0.000 0.000 0.276 73 C C 2.382 177.373 174.990 0.002 0.000 1.222 73 C CA 0.964 59.971 59.018 -0.019 0.000 1.746 73 C CB -1.192 26.537 27.740 -0.018 0.000 2.039 73 C HN 0.607 nan 8.230 nan 0.000 0.470 74 D N 0.064 120.481 120.400 0.029 0.000 2.106 74 D HA -0.153 4.487 4.640 -0.000 0.000 0.191 74 D C 1.746 178.091 176.300 0.075 0.000 0.997 74 D CA 1.278 55.306 54.000 0.048 0.000 0.834 74 D CB -0.703 40.138 40.800 0.069 0.000 0.956 74 D HN 0.482 nan 8.370 nan 0.000 0.448 75 F N 1.467 121.386 119.950 -0.051 0.000 2.065 75 F HA -0.214 4.312 4.527 -0.000 0.000 0.298 75 F C 2.164 177.963 175.800 -0.002 0.000 1.112 75 F CA 1.387 59.364 58.000 -0.038 0.000 1.212 75 F CB -0.643 38.251 39.000 -0.176 0.000 0.975 75 F HN -0.083 nan 8.300 nan 0.000 0.476 76 L N -0.165 120.953 121.223 -0.175 0.000 1.989 76 L HA -0.247 4.093 4.340 -0.000 0.000 0.211 76 L C 2.716 179.518 176.870 -0.114 0.000 1.071 76 L CA 1.899 56.628 54.840 -0.185 0.000 0.749 76 L CB -0.822 41.192 42.059 -0.074 0.000 0.890 76 L HN 0.101 nan 8.230 nan 0.000 0.431 77 R N 0.549 121.005 120.500 -0.073 0.000 2.112 77 R HA -0.262 4.078 4.340 -0.000 0.000 0.242 77 R C 2.409 178.662 176.300 -0.079 0.000 1.137 77 R CA 2.213 58.281 56.100 -0.054 0.000 0.944 77 R CB -0.222 30.058 30.300 -0.034 0.000 0.857 77 R HN 0.183 nan 8.270 nan 0.000 0.435 78 K N -0.324 120.018 120.400 -0.098 0.000 2.025 78 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 78 K C 1.836 178.314 176.600 -0.203 0.000 1.049 78 K CA 1.614 57.834 56.287 -0.112 0.000 0.933 78 K CB 0.065 32.525 32.500 -0.066 0.000 0.714 78 K HN 0.158 nan 8.250 nan 0.000 0.438 79 E N -0.569 119.419 120.200 -0.353 0.000 2.107 79 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 79 E C 1.228 177.375 176.600 -0.756 0.000 0.982 79 E CA 1.329 57.359 56.400 -0.616 0.000 0.809 79 E CB 0.110 29.222 29.700 -0.981 0.000 0.756 79 E HN 0.491 nan 8.360 nan 0.000 0.459 80 Y N -1.695 118.470 120.300 -0.225 0.000 2.499 80 Y HA 0.310 4.860 4.550 -0.000 0.000 0.253 80 Y C 1.412 177.250 175.900 -0.104 0.000 1.105 80 Y CA 0.184 58.198 58.100 -0.143 0.000 1.240 80 Y CB 1.187 39.563 38.460 -0.140 0.000 1.289 80 Y HN 0.097 nan 8.280 nan 0.000 0.534 81 G N 0.355 109.160 108.800 0.008 0.000 2.155 81 G HA2 0.007 3.967 3.960 -0.000 0.000 0.257 81 G HA3 0.007 3.967 3.960 -0.000 0.000 0.257 81 G C 0.568 175.470 174.900 0.004 0.000 0.983 81 G CA 0.357 45.453 45.100 -0.007 0.000 0.676 81 G HN 1.029 nan 8.290 nan 0.000 0.528 82 G N -1.733 107.077 108.800 0.018 0.000 2.404 82 G HA2 0.589 4.549 3.960 -0.000 0.000 0.253 82 G HA3 0.589 4.549 3.960 -0.000 0.000 0.253 82 G C -1.842 173.038 174.900 -0.033 0.000 1.253 82 G CA 0.106 45.200 45.100 -0.010 0.000 0.917 82 G HN 1.663 nan 8.290 nan 0.000 0.480 83 L N -0.379 120.810 121.223 -0.057 0.000 2.549 83 L HA 0.724 5.064 4.340 -0.000 0.000 0.259 83 L C -0.528 176.295 176.870 -0.077 0.000 0.934 83 L CA -0.271 54.508 54.840 -0.102 0.000 0.865 83 L CB 2.002 43.994 42.059 -0.112 0.000 1.352 83 L HN 0.609 nan 8.230 nan 0.000 0.410 84 D N 2.078 122.431 120.400 -0.078 0.000 2.338 84 D HA 0.256 4.896 4.640 -0.000 0.000 0.224 84 D C -0.377 175.889 176.300 -0.057 0.000 0.967 84 D CA 0.797 54.783 54.000 -0.022 0.000 0.896 84 D CB 0.620 41.473 40.800 0.090 0.000 1.028 84 D HN 0.215 nan 8.370 nan 0.000 0.493 85 V N 1.430 121.255 119.914 -0.148 0.000 2.588 85 V HA 0.464 4.584 4.120 -0.000 0.000 0.304 85 V C -1.343 174.637 176.094 -0.189 0.000 1.042 85 V CA -0.912 61.276 62.300 -0.186 0.000 0.877 85 V CB 2.343 33.974 31.823 -0.320 0.000 0.996 85 V HN -0.005 nan 8.190 nan 0.000 0.425 86 L N 6.121 127.262 121.223 -0.137 0.000 2.385 86 L HA 0.825 5.165 4.340 -0.000 0.000 0.273 86 L C -1.020 175.792 176.870 -0.095 0.000 0.990 86 L CA -0.178 54.591 54.840 -0.118 0.000 0.821 86 L CB 2.112 44.111 42.059 -0.100 0.000 1.279 86 L HN 0.418 nan 8.230 nan 0.000 0.412 87 V N 4.998 124.860 119.914 -0.086 0.000 2.380 87 V HA 0.454 4.574 4.120 -0.000 0.000 0.286 87 V C -0.448 175.622 176.094 -0.039 0.000 1.015 87 V CA -0.732 61.532 62.300 -0.061 0.000 0.834 87 V CB 1.386 33.172 31.823 -0.063 0.000 1.009 87 V HN 0.728 nan 8.190 nan 0.000 0.428 88 N N 3.820 122.504 118.700 -0.027 0.000 2.482 88 N HA 0.113 4.853 4.740 -0.000 0.000 0.242 88 N C 0.696 176.208 175.510 0.003 0.000 1.100 88 N CA 0.098 53.141 53.050 -0.012 0.000 0.946 88 N CB 1.152 39.633 38.487 -0.009 0.000 1.227 88 N HN 0.761 nan 8.380 nan 0.000 0.508 89 N N 1.861 120.567 118.700 0.011 0.000 2.545 89 N HA 0.049 4.789 4.740 -0.000 0.000 0.190 89 N C 0.256 175.791 175.510 0.043 0.000 1.043 89 N CA -0.101 52.966 53.050 0.029 0.000 0.879 89 N CB 0.180 38.686 38.487 0.031 0.000 1.210 89 N HN 0.437 nan 8.380 nan 0.000 0.437 90 A N 0.279 123.121 122.820 0.037 0.000 2.609 90 A HA 0.442 4.762 4.320 -0.000 0.000 0.232 90 A C 0.217 177.832 177.584 0.051 0.000 1.041 90 A CA 0.752 52.814 52.037 0.042 0.000 0.753 90 A CB -0.554 18.465 19.000 0.032 0.000 0.966 90 A HN 0.693 nan 8.150 nan 0.000 0.510 91 A N 1.277 124.133 122.820 0.059 0.000 2.522 91 A HA 0.604 4.924 4.320 -0.000 0.000 0.291 91 A C -0.625 176.999 177.584 0.067 0.000 1.039 91 A CA 0.018 52.104 52.037 0.081 0.000 0.643 91 A CB 0.146 19.221 19.000 0.125 0.000 1.310 91 A HN 2.148 nan 8.150 nan 0.000 0.436 92 I N -2.819 117.797 120.570 0.076 0.000 3.074 92 I HA 0.998 5.167 4.170 -0.000 0.000 0.310 92 I C -0.332 175.803 176.117 0.029 0.000 1.153 92 I CA -1.107 60.182 61.300 -0.018 0.000 0.993 92 I CB 2.257 40.181 38.000 -0.127 0.000 1.237 92 I HN 1.683 nan 8.210 nan 0.000 0.443 93 A N 2.682 125.407 122.820 -0.159 0.000 2.513 93 A HA 0.726 5.046 4.320 -0.000 0.000 0.296 93 A C -1.760 175.663 177.584 -0.268 0.000 1.052 93 A CA -0.334 51.620 52.037 -0.138 0.000 0.714 93 A CB 1.023 19.808 19.000 -0.357 0.000 1.279 93 A HN 0.579 nan 8.150 nan 0.000 0.397 94 F N 2.676 122.623 119.950 -0.006 0.000 2.390 94 F HA 0.404 4.931 4.527 -0.000 0.000 0.361 94 F C 0.945 176.733 175.800 -0.019 0.000 1.124 94 F CA 0.016 58.013 58.000 -0.006 0.000 1.149 94 F CB 1.285 40.291 39.000 0.011 0.000 1.160 94 F HN 0.508 nan 8.300 nan 0.000 0.501 95 Q N 2.577 122.429 119.800 0.088 0.000 2.222 95 Q HA 0.432 4.772 4.340 -0.000 0.000 0.211 95 Q C 0.142 176.188 176.000 0.076 0.000 1.013 95 Q CA -0.873 54.958 55.803 0.046 0.000 0.993 95 Q CB 1.107 29.846 28.738 0.002 0.000 1.151 95 Q HN 0.572 nan 8.270 nan 0.000 0.544 96 L N 1.507 122.759 121.223 0.047 0.000 2.506 96 L HA -0.103 4.237 4.340 -0.000 0.000 0.281 96 L C 0.477 177.374 176.870 0.046 0.000 1.228 96 L CA 0.563 55.430 54.840 0.045 0.000 0.850 96 L CB 0.072 42.146 42.059 0.026 0.000 1.110 96 L HN 0.667 nan 8.230 nan 0.000 0.496 97 D N -0.376 120.050 120.400 0.044 0.000 2.911 97 D HA -0.202 4.438 4.640 -0.000 0.000 0.199 97 D C 0.301 176.630 176.300 0.050 0.000 1.041 97 D CA 0.909 54.933 54.000 0.039 0.000 1.013 97 D CB -0.697 40.121 40.800 0.030 0.000 1.093 97 D HN 0.702 nan 8.370 nan 0.000 0.431 98 N N 1.262 120.006 118.700 0.074 0.000 2.420 98 N HA 0.124 4.864 4.740 -0.000 0.000 0.262 98 N C -1.642 173.912 175.510 0.073 0.000 1.144 98 N CA -0.957 52.153 53.050 0.098 0.000 0.952 98 N CB 1.467 40.064 38.487 0.183 0.000 1.081 98 N HN -0.062 nan 8.380 nan 0.000 0.480 99 P HA -0.045 nan 4.420 nan 0.000 0.221 99 P C -0.099 177.200 177.300 -0.001 0.000 1.145 99 P CA 0.834 63.949 63.100 0.026 0.000 0.795 99 P CB 0.003 31.717 31.700 0.023 0.000 0.775 100 T N 2.547 117.091 114.554 -0.016 0.000 2.765 100 T HA -0.002 4.348 4.350 -0.000 0.000 0.275 100 T C -2.235 172.368 174.700 -0.163 0.000 1.007 100 T CA -0.385 61.643 62.100 -0.120 0.000 1.175 100 T CB -0.547 68.175 68.868 -0.243 0.000 0.993 100 T HN 0.037 nan 8.240 nan 0.000 0.510 101 P HA 0.012 nan 4.420 nan 0.000 0.265 101 P C 0.648 177.829 177.300 -0.197 0.000 1.187 101 P CA -0.319 62.709 63.100 -0.121 0.000 0.766 101 P CB 0.353 31.971 31.700 -0.136 0.000 0.820 102 F N 4.328 124.182 119.950 -0.160 0.000 2.043 102 F HA -0.318 4.209 4.527 -0.000 0.000 0.297 102 F C 2.459 178.116 175.800 -0.237 0.000 1.118 102 F CA 2.193 60.096 58.000 -0.162 0.000 1.202 102 F CB -0.800 38.165 39.000 -0.058 0.000 0.965 102 F HN 0.531 nan 8.300 nan 0.000 0.482 103 H N -0.231 118.639 119.070 -0.334 0.000 2.456 103 H HA -0.147 4.409 4.556 -0.000 0.000 0.296 103 H C 2.338 177.411 175.328 -0.426 0.000 1.079 103 H CA 1.986 57.743 56.048 -0.485 0.000 1.322 103 H CB -1.293 28.324 29.762 -0.242 0.000 1.388 103 H HN 0.442 nan 8.280 nan 0.000 0.538 104 I N 1.040 121.044 120.570 -0.943 0.000 2.286 104 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 104 I C 2.701 178.467 176.117 -0.585 0.000 1.104 104 I CA 0.909 61.807 61.300 -0.670 0.000 1.397 104 I CB -0.258 37.366 38.000 -0.626 0.000 1.072 104 I HN 0.213 nan 8.210 nan 0.000 0.417 105 Q N 0.730 120.093 119.800 -0.729 0.000 2.124 105 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 105 Q C 2.450 178.181 176.000 -0.448 0.000 0.977 105 Q CA 1.767 57.026 55.803 -0.906 0.000 0.850 105 Q CB -0.242 28.044 28.738 -0.753 0.000 0.901 105 Q HN 0.570 nan 8.270 nan 0.000 0.429 106 A N 1.433 123.938 122.820 -0.525 0.000 1.835 106 A HA -0.290 4.030 4.320 -0.000 0.000 0.215 106 A C 1.953 179.402 177.584 -0.224 0.000 1.199 106 A CA 1.779 53.570 52.037 -0.410 0.000 0.615 106 A CB -0.768 17.754 19.000 -0.796 0.000 0.838 106 A HN 0.464 nan 8.150 nan 0.000 0.444 107 E N -0.265 119.775 120.200 -0.267 0.000 2.097 107 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 107 E C 1.928 178.503 176.600 -0.043 0.000 1.000 107 E CA 1.492 57.805 56.400 -0.145 0.000 0.804 107 E CB -0.239 29.371 29.700 -0.149 0.000 0.740 107 E HN 0.617 nan 8.360 nan 0.000 0.454 108 L N 0.030 121.238 121.223 -0.025 0.000 2.131 108 L HA -0.089 4.251 4.340 -0.000 0.000 0.206 108 L C 2.617 179.606 176.870 0.199 0.000 1.087 108 L CA 1.288 56.194 54.840 0.111 0.000 0.767 108 L CB -0.431 41.751 42.059 0.205 0.000 0.917 108 L HN 0.206 nan 8.230 nan 0.000 0.441 109 T N -0.150 114.559 114.554 0.257 0.000 2.708 109 T HA -0.255 4.095 4.350 -0.000 0.000 0.266 109 T C 1.832 176.629 174.700 0.162 0.000 1.037 109 T CA 1.683 63.938 62.100 0.258 0.000 1.146 109 T CB -0.169 68.879 68.868 0.301 0.000 0.865 109 T HN 0.149 nan 8.240 nan 0.000 0.435 110 M N 1.347 121.022 119.600 0.125 0.000 2.086 110 M HA -0.009 4.471 4.480 -0.000 0.000 0.261 110 M C 2.135 178.524 176.300 0.148 0.000 1.067 110 M CA 1.685 57.064 55.300 0.131 0.000 1.116 110 M CB -0.281 32.377 32.600 0.098 0.000 1.348 110 M HN 0.019 nan 8.290 nan 0.000 0.407 111 K N -1.332 119.132 120.400 0.107 0.000 2.089 111 K HA -0.244 4.076 4.320 -0.000 0.000 0.210 111 K C 1.949 178.600 176.600 0.085 0.000 1.048 111 K CA 2.149 58.490 56.287 0.090 0.000 0.926 111 K CB -0.399 32.140 32.500 0.066 0.000 0.714 111 K HN 0.593 nan 8.250 nan 0.000 0.448 112 T N -1.274 113.333 114.554 0.089 0.000 3.021 112 T HA 0.029 4.379 4.350 -0.000 0.000 0.245 112 T C 1.490 176.232 174.700 0.071 0.000 1.028 112 T CA 0.734 62.875 62.100 0.067 0.000 1.139 112 T CB -0.155 68.748 68.868 0.058 0.000 0.884 112 T HN 0.187 nan 8.240 nan 0.000 0.457 113 N N 0.381 119.140 118.700 0.099 0.000 2.120 113 N HA 0.071 4.811 4.740 -0.000 0.000 0.188 113 N C 1.198 176.785 175.510 0.127 0.000 1.024 113 N CA 1.321 54.429 53.050 0.096 0.000 0.852 113 N CB -0.388 38.151 38.487 0.087 0.000 1.003 113 N HN 0.490 nan 8.380 nan 0.000 0.424 114 F N 0.337 120.287 119.950 0.001 0.000 2.387 114 F HA 0.182 4.709 4.527 -0.000 0.000 0.278 114 F C 2.023 177.831 175.800 0.014 0.000 1.010 114 F CA 0.365 58.362 58.000 -0.005 0.000 1.236 114 F CB -0.332 38.663 39.000 -0.009 0.000 1.137 114 F HN -0.211 nan 8.300 nan 0.000 0.604 115 M N 0.933 120.569 119.600 0.060 0.000 2.073 115 M HA -0.150 4.330 4.480 -0.000 0.000 0.258 115 M C 2.507 178.750 176.300 -0.094 0.000 1.070 115 M CA 1.883 57.156 55.300 -0.046 0.000 1.103 115 M CB -2.395 30.251 32.600 0.077 0.000 1.321 115 M HN 0.370 nan 8.290 nan 0.000 0.405 116 G N -0.409 108.372 108.800 -0.031 0.000 2.446 116 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 116 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 116 G C 1.535 176.401 174.900 -0.057 0.000 1.168 116 G CA 1.705 46.789 45.100 -0.027 0.000 0.771 116 G HN 0.461 nan 8.290 nan 0.000 0.551 117 T N 0.148 114.654 114.554 -0.079 0.000 2.708 117 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 117 T C 2.302 176.937 174.700 -0.108 0.000 1.037 117 T CA 1.303 63.355 62.100 -0.080 0.000 1.146 117 T CB -0.144 68.680 68.868 -0.073 0.000 0.865 117 T HN 0.308 nan 8.240 nan 0.000 0.435 118 R N 1.095 121.453 120.500 -0.237 0.000 2.081 118 R HA -0.096 4.243 4.340 -0.000 0.000 0.235 118 R C 1.915 178.172 176.300 -0.072 0.000 1.131 118 R CA 1.496 57.481 56.100 -0.192 0.000 0.960 118 R CB -0.242 29.794 30.300 -0.439 0.000 0.856 118 R HN 0.260 nan 8.270 nan 0.000 0.436 119 N N 0.034 118.686 118.700 -0.080 0.000 2.381 119 N HA -0.094 4.646 4.740 -0.000 0.000 0.182 119 N C 1.579 177.065 175.510 -0.039 0.000 1.025 119 N CA 0.803 53.827 53.050 -0.043 0.000 0.888 119 N CB 0.012 38.480 38.487 -0.032 0.000 0.965 119 N HN 0.071 nan 8.380 nan 0.000 0.438 120 V N -0.256 119.632 119.914 -0.045 0.000 2.407 120 V HA -0.160 3.960 4.120 -0.000 0.000 0.245 120 V C 2.330 178.385 176.094 -0.065 0.000 1.041 120 V CA 0.975 63.246 62.300 -0.047 0.000 1.040 120 V CB -0.415 31.383 31.823 -0.042 0.000 0.671 120 V HN 0.334 nan 8.190 nan 0.000 0.455 121 C N 0.769 120.028 119.300 -0.067 0.000 2.453 121 C HA -0.152 4.308 4.460 -0.000 0.000 0.277 121 C C 3.223 178.107 174.990 -0.176 0.000 1.262 121 C CA 1.835 60.767 59.018 -0.143 0.000 1.718 121 C CB -1.221 26.436 27.740 -0.138 0.000 2.031 121 C HN 0.757 nan 8.230 nan 0.000 0.480 122 T N -0.769 113.728 114.554 -0.095 0.000 2.881 122 T HA -0.155 4.195 4.350 -0.000 0.000 0.270 122 T C 1.454 176.111 174.700 -0.071 0.000 1.068 122 T CA 1.596 63.650 62.100 -0.076 0.000 1.131 122 T CB -0.298 68.563 68.868 -0.011 0.000 0.871 122 T HN 0.520 nan 8.240 nan 0.000 0.479 123 E N 0.714 120.875 120.200 -0.064 0.000 2.250 123 E HA 0.229 4.579 4.350 -0.000 0.000 0.192 123 E C 2.094 178.655 176.600 -0.065 0.000 0.986 123 E CA 0.467 56.835 56.400 -0.053 0.000 0.849 123 E CB 0.083 29.759 29.700 -0.040 0.000 0.797 123 E HN 0.546 nan 8.360 nan 0.000 0.482 124 L N 0.035 121.207 121.223 -0.085 0.000 2.515 124 L HA 0.150 4.490 4.340 -0.000 0.000 0.223 124 L C 2.282 179.088 176.870 -0.107 0.000 1.079 124 L CA 0.025 54.812 54.840 -0.088 0.000 0.857 124 L CB -0.013 41.994 42.059 -0.087 0.000 1.050 124 L HN 0.021 nan 8.230 nan 0.000 0.476 125 L N 0.804 121.940 121.223 -0.145 0.000 2.079 125 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 125 L C -0.205 176.597 176.870 -0.114 0.000 1.081 125 L CA 1.626 56.366 54.840 -0.166 0.000 0.752 125 L CB -1.560 40.337 42.059 -0.270 0.000 0.896 125 L HN 0.228 nan 8.230 nan 0.000 0.433 126 P HA -0.154 nan 4.420 nan 0.000 0.219 126 P C 1.584 178.851 177.300 -0.056 0.000 1.146 126 P CA 1.230 64.290 63.100 -0.066 0.000 0.808 126 P CB 0.097 31.765 31.700 -0.054 0.000 0.779 127 L N -1.890 119.297 121.223 -0.061 0.000 2.558 127 L HA 0.077 4.417 4.340 -0.000 0.000 0.225 127 L C 0.716 177.554 176.870 -0.053 0.000 1.128 127 L CA -0.274 54.535 54.840 -0.052 0.000 0.868 127 L CB -0.302 41.725 42.059 -0.053 0.000 1.006 127 L HN -0.065 nan 8.230 nan 0.000 0.454 128 I N 1.789 122.322 120.570 -0.061 0.000 2.598 128 I HA -0.013 4.157 4.170 -0.000 0.000 0.284 128 I C 0.713 176.806 176.117 -0.040 0.000 1.140 128 I CA 0.481 61.747 61.300 -0.056 0.000 1.420 128 I CB 0.234 38.196 38.000 -0.063 0.000 1.387 128 I HN 0.140 nan 8.210 nan 0.000 0.553 129 K N 7.369 127.751 120.400 -0.031 0.000 2.168 129 K HA 0.303 4.623 4.320 -0.000 0.000 0.258 129 K C -2.267 174.321 176.600 -0.020 0.000 1.010 129 K CA -1.392 54.883 56.287 -0.020 0.000 0.929 129 K CB 0.075 32.569 32.500 -0.009 0.000 0.998 129 K HN 0.298 nan 8.250 nan 0.000 0.479 130 P HA -0.074 nan 4.420 nan 0.000 0.267 130 P C -0.639 176.650 177.300 -0.019 0.000 1.200 130 P CA 0.541 63.628 63.100 -0.022 0.000 0.772 130 P CB 0.524 32.211 31.700 -0.022 0.000 0.855 131 Q N -1.552 118.234 119.800 -0.024 0.000 2.385 131 Q HA -0.127 4.213 4.340 -0.000 0.000 0.215 131 Q C 0.635 176.629 176.000 -0.010 0.000 0.671 131 Q CA 1.464 57.255 55.803 -0.020 0.000 1.335 131 Q CB -2.574 26.155 28.738 -0.016 0.000 1.425 131 Q HN 0.745 nan 8.270 nan 0.000 0.781 132 G N 0.528 109.320 108.800 -0.012 0.000 2.503 132 G HA2 0.478 4.438 3.960 -0.000 0.000 0.257 132 G HA3 0.478 4.438 3.960 -0.000 0.000 0.257 132 G C -0.166 174.726 174.900 -0.014 0.000 1.214 132 G CA -0.356 44.738 45.100 -0.010 0.000 0.839 132 G HN 0.006 nan 8.290 nan 0.000 0.559 133 R N -0.482 120.007 120.500 -0.019 0.000 2.599 133 R HA 0.586 4.926 4.340 -0.000 0.000 0.295 133 R C -0.912 175.361 176.300 -0.044 0.000 0.963 133 R CA -0.568 55.516 56.100 -0.026 0.000 0.883 133 R CB 2.468 32.747 30.300 -0.035 0.000 1.171 133 R HN 0.341 nan 8.270 nan 0.000 0.450 134 V N 3.223 123.117 119.914 -0.032 0.000 2.531 134 V HA 0.524 4.644 4.120 -0.000 0.000 0.301 134 V C -0.843 175.229 176.094 -0.036 0.000 1.034 134 V CA -0.800 61.474 62.300 -0.043 0.000 0.865 134 V CB 2.058 33.855 31.823 -0.043 0.000 0.995 134 V HN 0.451 nan 8.190 nan 0.000 0.424 135 V N 4.502 124.390 119.914 -0.044 0.000 2.444 135 V HA 0.520 4.640 4.120 -0.000 0.000 0.294 135 V C -0.471 175.607 176.094 -0.027 0.000 1.022 135 V CA -0.786 61.492 62.300 -0.037 0.000 0.850 135 V CB 1.976 33.773 31.823 -0.043 0.000 0.992 135 V HN 0.835 nan 8.190 nan 0.000 0.426 136 N N 3.233 121.922 118.700 -0.019 0.000 2.444 136 N HA 0.365 5.105 4.740 -0.000 0.000 0.262 136 N C -0.501 175.003 175.510 -0.009 0.000 0.974 136 N CA -0.331 52.715 53.050 -0.006 0.000 0.933 136 N CB 2.203 40.696 38.487 0.010 0.000 1.137 136 N HN 0.419 nan 8.380 nan 0.000 0.498 137 V N 1.736 121.651 119.914 0.002 0.000 2.397 137 V HA 0.075 4.195 4.120 -0.000 0.000 0.262 137 V C 1.138 177.250 176.094 0.031 0.000 1.047 137 V CA 0.192 62.499 62.300 0.012 0.000 1.003 137 V CB 0.412 32.253 31.823 0.029 0.000 1.037 137 V HN 0.631 nan 8.190 nan 0.000 0.480 138 S N 3.786 119.511 115.700 0.041 0.000 2.626 138 S HA 0.738 5.208 4.470 -0.000 0.000 0.243 138 S C 0.150 174.822 174.600 0.120 0.000 1.116 138 S CA 0.178 58.428 58.200 0.084 0.000 1.089 138 S CB 1.551 64.861 63.200 0.184 0.000 1.180 138 S HN 0.813 nan 8.310 nan 0.000 0.523 139 S N -1.108 114.713 115.700 0.202 0.000 2.565 139 S HA 0.356 4.826 4.470 -0.000 0.000 0.274 139 S C 0.285 175.077 174.600 0.320 0.000 1.144 139 S CA 0.162 58.499 58.200 0.228 0.000 0.849 139 S CB 0.772 64.070 63.200 0.163 0.000 1.103 139 S HN 0.848 nan 8.310 nan 0.000 0.455 140 T N 0.544 115.288 114.554 0.317 0.000 3.072 140 T HA 0.099 4.449 4.350 -0.000 0.000 0.266 140 T C 1.180 175.960 174.700 0.135 0.000 1.127 140 T CA 0.605 62.872 62.100 0.277 0.000 1.107 140 T CB -0.211 68.806 68.868 0.248 0.000 0.910 140 T HN 0.569 nan 8.240 nan 0.000 0.513 141 E N 1.514 121.800 120.200 0.142 0.000 2.204 141 E HA -0.038 4.312 4.350 -0.000 0.000 0.195 141 E C 2.395 179.017 176.600 0.036 0.000 0.990 141 E CA 1.058 57.523 56.400 0.109 0.000 0.821 141 E CB -0.697 29.152 29.700 0.247 0.000 0.750 141 E HN 0.719 nan 8.360 nan 0.000 0.477 142 G N 0.709 109.522 108.800 0.023 0.000 2.402 142 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 142 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 142 G C 1.810 176.676 174.900 -0.058 0.000 1.162 142 G CA 0.751 45.843 45.100 -0.014 0.000 0.777 142 G HN 0.191 nan 8.290 nan 0.000 0.539 143 V N 0.439 120.300 119.914 -0.089 0.000 2.358 143 V HA -0.107 4.013 4.120 -0.000 0.000 0.246 143 V C 2.740 178.721 176.094 -0.187 0.000 1.047 143 V CA 1.995 64.141 62.300 -0.256 0.000 1.035 143 V CB -0.454 31.226 31.823 -0.239 0.000 0.658 143 V HN 0.357 nan 8.190 nan 0.000 0.452 144 R N 0.310 120.755 120.500 -0.093 0.000 2.073 144 R HA -0.151 4.189 4.340 -0.000 0.000 0.234 144 R C 2.299 178.560 176.300 -0.066 0.000 1.134 144 R CA 1.696 57.754 56.100 -0.069 0.000 0.952 144 R CB -0.485 29.795 30.300 -0.034 0.000 0.850 144 R HN 0.484 nan 8.270 nan 0.000 0.433 145 A N 0.788 123.576 122.820 -0.054 0.000 1.969 145 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 145 A C 1.988 179.534 177.584 -0.062 0.000 1.169 145 A CA 1.124 53.138 52.037 -0.038 0.000 0.635 145 A CB -0.525 18.448 19.000 -0.044 0.000 0.810 145 A HN 0.394 nan 8.150 nan 0.000 0.445 146 L N 0.621 121.763 121.223 -0.135 0.000 2.046 146 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 146 L C 1.586 178.373 176.870 -0.139 0.000 1.077 146 L CA 2.351 57.087 54.840 -0.173 0.000 0.747 146 L CB -0.949 40.884 42.059 -0.376 0.000 0.896 146 L HN 0.477 nan 8.230 nan 0.000 0.432 147 N N -0.864 117.747 118.700 -0.149 0.000 2.512 147 N HA -0.108 4.632 4.740 -0.000 0.000 0.183 147 N C 1.155 176.624 175.510 -0.069 0.000 1.073 147 N CA 0.720 53.699 53.050 -0.118 0.000 0.911 147 N CB 0.054 38.468 38.487 -0.121 0.000 0.964 147 N HN 0.562 nan 8.380 nan 0.000 0.447 148 E N -0.014 120.162 120.200 -0.041 0.000 2.385 148 E HA 0.052 4.402 4.350 -0.000 0.000 0.194 148 E C 0.183 176.789 176.600 0.010 0.000 1.013 148 E CA 0.034 56.430 56.400 -0.006 0.000 0.866 148 E CB 0.332 30.045 29.700 0.023 0.000 0.832 148 E HN 0.287 nan 8.360 nan 0.000 0.500 149 C N 2.073 121.375 119.300 0.003 0.000 2.595 149 C HA 0.199 4.659 4.460 -0.000 0.000 0.384 149 C C 1.196 176.144 174.990 -0.070 0.000 1.289 149 C CA -0.963 58.046 59.018 -0.015 0.000 2.372 149 C CB 0.514 28.248 27.740 -0.009 0.000 2.593 149 C HN 0.340 nan 8.230 nan 0.000 0.639 150 S N 1.646 117.276 115.700 -0.117 0.000 2.572 150 S HA 0.102 4.572 4.470 -0.000 0.000 0.279 150 S C -1.901 172.621 174.600 -0.129 0.000 1.341 150 S CA -0.536 57.593 58.200 -0.118 0.000 1.043 150 S CB 0.228 63.346 63.200 -0.138 0.000 0.887 150 S HN 0.600 nan 8.310 nan 0.000 0.516 151 P HA -0.157 nan 4.420 nan 0.000 0.217 151 P C 0.933 178.160 177.300 -0.122 0.000 1.148 151 P CA 1.442 64.482 63.100 -0.100 0.000 0.834 151 P CB 0.011 31.663 31.700 -0.079 0.000 0.783 152 E N -0.887 119.227 120.200 -0.143 0.000 2.072 152 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 152 E C 2.013 178.470 176.600 -0.239 0.000 0.985 152 E CA 0.901 57.201 56.400 -0.166 0.000 0.801 152 E CB -1.053 28.551 29.700 -0.160 0.000 0.750 152 E HN 0.226 nan 8.360 nan 0.000 0.452 153 L N 0.608 121.648 121.223 -0.304 0.000 2.056 153 L HA -0.194 4.146 4.340 -0.000 0.000 0.207 153 L C 2.455 179.113 176.870 -0.353 0.000 1.078 153 L CA 1.178 55.738 54.840 -0.466 0.000 0.749 153 L CB -0.321 41.411 42.059 -0.544 0.000 0.901 153 L HN 0.195 nan 8.230 nan 0.000 0.433 154 Q N -0.510 119.199 119.800 -0.152 0.000 2.096 154 Q HA -0.294 4.046 4.340 -0.000 0.000 0.204 154 Q C 2.213 178.180 176.000 -0.056 0.000 0.982 154 Q CA 1.573 57.352 55.803 -0.040 0.000 0.850 154 Q CB -0.170 28.522 28.738 -0.077 0.000 0.901 154 Q HN 0.554 nan 8.270 nan 0.000 0.422 155 Q N 0.675 120.411 119.800 -0.107 0.000 2.096 155 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 155 Q C 1.911 177.858 176.000 -0.088 0.000 0.982 155 Q CA 1.250 57.003 55.803 -0.083 0.000 0.850 155 Q CB 0.102 28.786 28.738 -0.091 0.000 0.901 155 Q HN 0.254 nan 8.270 nan 0.000 0.422 156 K N -0.529 119.751 120.400 -0.199 0.000 2.097 156 K HA -0.119 4.201 4.320 -0.000 0.000 0.205 156 K C 1.758 178.272 176.600 -0.144 0.000 1.050 156 K CA 1.083 57.224 56.287 -0.244 0.000 0.938 156 K CB -0.013 32.221 32.500 -0.444 0.000 0.718 156 K HN 0.111 nan 8.250 nan 0.000 0.442 157 F N 1.374 121.329 119.950 0.008 0.000 2.234 157 F HA -0.015 4.512 4.527 -0.000 0.000 0.296 157 F C 1.724 177.633 175.800 0.183 0.000 1.089 157 F CA 1.002 59.057 58.000 0.092 0.000 1.343 157 F CB -0.129 38.933 39.000 0.104 0.000 1.040 157 F HN -0.157 nan 8.300 nan 0.000 0.498 158 K N -0.002 120.572 120.400 0.290 0.000 2.525 158 K HA 0.028 4.348 4.320 -0.000 0.000 0.192 158 K C 1.046 177.751 176.600 0.175 0.000 1.029 158 K CA 0.080 56.519 56.287 0.252 0.000 1.029 158 K CB -0.045 32.506 32.500 0.086 0.000 0.814 158 K HN 0.055 nan 8.250 nan 0.000 0.503 159 S N 1.082 116.856 115.700 0.123 0.000 2.569 159 S HA -0.060 4.410 4.470 -0.000 0.000 0.274 159 S C 1.030 175.680 174.600 0.085 0.000 1.353 159 S CA -0.065 58.180 58.200 0.075 0.000 1.023 159 S CB 0.666 63.890 63.200 0.040 0.000 0.876 159 S HN 0.145 nan 8.310 nan 0.000 0.540 160 E N 1.239 121.475 120.200 0.060 0.000 2.364 160 E HA 0.021 4.371 4.350 -0.000 0.000 0.196 160 E C 1.564 178.190 176.600 0.044 0.000 0.990 160 E CA 0.904 57.337 56.400 0.055 0.000 0.886 160 E CB 0.051 29.780 29.700 0.048 0.000 0.866 160 E HN 0.882 nan 8.360 nan 0.000 0.493 161 T N -1.130 113.447 114.554 0.037 0.000 3.069 161 T HA 0.268 4.618 4.350 -0.000 0.000 0.252 161 T C 1.063 175.782 174.700 0.032 0.000 1.053 161 T CA -0.347 61.771 62.100 0.031 0.000 0.964 161 T CB 0.060 68.942 68.868 0.024 0.000 1.005 161 T HN -0.017 nan 8.240 nan 0.000 0.532 162 I N 4.137 124.730 120.570 0.038 0.000 2.815 162 I HA 0.151 4.321 4.170 -0.000 0.000 0.291 162 I C 0.540 176.682 176.117 0.042 0.000 1.209 162 I CA 0.130 61.455 61.300 0.041 0.000 1.431 162 I CB 0.785 38.823 38.000 0.064 0.000 1.351 162 I HN 0.355 nan 8.210 nan 0.000 0.585 163 T N 1.905 116.484 114.554 0.043 0.000 2.944 163 T HA 0.244 4.594 4.350 -0.000 0.000 0.284 163 T C 0.770 175.503 174.700 0.054 0.000 1.010 163 T CA -0.631 61.496 62.100 0.045 0.000 1.025 163 T CB 1.650 70.544 68.868 0.044 0.000 1.079 163 T HN 0.775 nan 8.240 nan 0.000 0.516 164 E N 0.224 120.455 120.200 0.051 0.000 2.118 164 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 164 E C 1.554 178.208 176.600 0.091 0.000 0.992 164 E CA 1.404 57.839 56.400 0.057 0.000 0.804 164 E CB -0.006 29.729 29.700 0.059 0.000 0.741 164 E HN 0.759 nan 8.360 nan 0.000 0.458 165 E N 0.680 120.927 120.200 0.078 0.000 2.047 165 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 165 E C 1.888 178.539 176.600 0.085 0.000 0.987 165 E CA 1.410 57.858 56.400 0.080 0.000 0.799 165 E CB -0.036 29.701 29.700 0.061 0.000 0.752 165 E HN 0.341 nan 8.360 nan 0.000 0.449 166 E N 0.001 120.244 120.200 0.072 0.000 2.110 166 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 166 E C 1.955 178.612 176.600 0.096 0.000 0.988 166 E CA 0.615 57.055 56.400 0.066 0.000 0.804 166 E CB -0.085 29.640 29.700 0.041 0.000 0.745 166 E HN 0.091 nan 8.360 nan 0.000 0.458 167 L N 0.708 122.003 121.223 0.120 0.000 2.017 167 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 167 L C 2.209 179.162 176.870 0.139 0.000 1.073 167 L CA 1.417 56.350 54.840 0.156 0.000 0.745 167 L CB -0.411 41.749 42.059 0.169 0.000 0.894 167 L HN -0.059 nan 8.230 nan 0.000 0.432 168 V N 0.150 120.187 119.914 0.205 0.000 2.490 168 V HA -0.209 3.911 4.120 -0.000 0.000 0.250 168 V C 2.576 178.760 176.094 0.150 0.000 1.061 168 V CA 1.659 64.111 62.300 0.252 0.000 1.064 168 V CB -1.531 30.439 31.823 0.245 0.000 0.670 168 V HN 0.647 nan 8.190 nan 0.000 0.461 169 G N -0.347 108.529 108.800 0.127 0.000 2.404 169 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.215 169 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.215 169 G C 1.575 176.559 174.900 0.140 0.000 1.174 169 G CA 0.765 45.932 45.100 0.112 0.000 0.780 169 G HN 0.462 nan 8.290 nan 0.000 0.537 170 L N 0.067 121.393 121.223 0.170 0.000 2.046 170 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 170 L C 3.102 180.171 176.870 0.332 0.000 1.077 170 L CA 0.696 55.719 54.840 0.305 0.000 0.747 170 L CB -0.313 41.949 42.059 0.338 0.000 0.896 170 L HN 0.148 nan 8.230 nan 0.000 0.432 171 M N -0.504 119.165 119.600 0.114 0.000 2.117 171 M HA -0.204 4.276 4.480 -0.000 0.000 0.262 171 M C 1.918 178.233 176.300 0.025 0.000 1.065 171 M CA 1.800 57.070 55.300 -0.050 0.000 1.114 171 M CB -1.457 30.897 32.600 -0.410 0.000 1.361 171 M HN 0.335 nan 8.290 nan 0.000 0.408 172 N N 0.034 118.769 118.700 0.059 0.000 2.188 172 N HA -0.175 4.565 4.740 -0.000 0.000 0.184 172 N C 1.752 177.280 175.510 0.029 0.000 1.018 172 N CA 0.991 54.068 53.050 0.046 0.000 0.858 172 N CB -0.005 38.523 38.487 0.068 0.000 0.989 172 N HN 0.326 nan 8.380 nan 0.000 0.426 173 K N 0.672 121.133 120.400 0.102 0.000 2.032 173 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 173 K C 1.860 178.473 176.600 0.021 0.000 1.048 173 K CA 1.127 57.497 56.287 0.138 0.000 0.927 173 K CB -0.254 32.428 32.500 0.304 0.000 0.712 173 K HN 0.085 nan 8.250 nan 0.000 0.441 174 F N 1.404 121.165 119.950 -0.316 0.000 2.115 174 F HA -0.245 4.282 4.527 -0.000 0.000 0.300 174 F C 1.655 177.143 175.800 -0.521 0.000 1.092 174 F CA 1.556 59.001 58.000 -0.925 0.000 1.245 174 F CB -0.488 37.730 39.000 -1.303 0.000 0.995 174 F HN -0.140 nan 8.300 nan 0.000 0.481 175 V N 0.272 119.870 119.914 -0.527 0.000 2.358 175 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 175 V C 2.455 178.326 176.094 -0.372 0.000 1.047 175 V CA 2.015 63.994 62.300 -0.535 0.000 1.035 175 V CB -0.685 30.984 31.823 -0.256 0.000 0.658 175 V HN 0.243 nan 8.190 nan 0.000 0.452 176 E N 0.198 120.271 120.200 -0.211 0.000 2.106 176 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 176 E C 1.974 178.505 176.600 -0.116 0.000 0.984 176 E CA 1.246 57.575 56.400 -0.119 0.000 0.806 176 E CB -0.376 29.300 29.700 -0.040 0.000 0.750 176 E HN 0.583 nan 8.360 nan 0.000 0.458 177 D N -0.228 120.094 120.400 -0.130 0.000 2.178 177 D HA -0.113 4.526 4.640 -0.000 0.000 0.201 177 D C 2.057 178.331 176.300 -0.043 0.000 0.980 177 D CA 1.904 55.888 54.000 -0.028 0.000 0.842 177 D CB -0.285 40.567 40.800 0.086 0.000 0.948 177 D HN 0.326 nan 8.370 nan 0.000 0.472 178 T N -0.976 113.411 114.554 -0.279 0.000 2.896 178 T HA -0.106 4.244 4.350 -0.000 0.000 0.263 178 T C 1.797 176.450 174.700 -0.079 0.000 1.050 178 T CA 1.146 63.121 62.100 -0.208 0.000 1.140 178 T CB -0.188 68.260 68.868 -0.700 0.000 0.877 178 T HN 0.281 nan 8.240 nan 0.000 0.457 179 K N 1.474 121.786 120.400 -0.146 0.000 2.148 179 K HA -0.011 4.309 4.320 -0.000 0.000 0.204 179 K C 1.594 178.099 176.600 -0.158 0.000 1.050 179 K CA 1.331 57.514 56.287 -0.174 0.000 0.942 179 K CB -0.310 32.114 32.500 -0.128 0.000 0.724 179 K HN 0.179 nan 8.250 nan 0.000 0.446 180 N N 1.077 119.731 118.700 -0.076 0.000 2.370 180 N HA 0.048 4.787 4.740 -0.000 0.000 0.198 180 N C 0.044 175.558 175.510 0.007 0.000 1.156 180 N CA 0.863 53.890 53.050 -0.038 0.000 0.839 180 N CB 0.647 39.126 38.487 -0.014 0.000 0.989 180 N HN 0.530 nan 8.380 nan 0.000 0.468 181 G N 1.179 110.005 108.800 0.043 0.000 2.412 181 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.297 181 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.297 181 G C 0.723 175.687 174.900 0.107 0.000 0.965 181 G CA 0.996 46.164 45.100 0.113 0.000 1.134 181 G HN 0.390 nan 8.290 nan 0.000 0.511 182 V N -3.187 116.817 119.914 0.149 0.000 3.392 182 V HA 0.241 4.361 4.120 -0.000 0.000 0.294 182 V C 2.009 178.180 176.094 0.128 0.000 1.561 182 V CA 1.048 63.404 62.300 0.093 0.000 1.056 182 V CB -0.487 31.386 31.823 0.083 0.000 0.882 182 V HN 0.732 nan 8.190 nan 0.000 0.440 183 H N 1.998 121.181 119.070 0.189 0.000 2.501 183 H HA -0.182 4.374 4.556 -0.000 0.000 0.296 183 H C 1.885 177.471 175.328 0.431 0.000 1.115 183 H CA 2.207 58.474 56.048 0.365 0.000 1.242 183 H CB -0.198 29.721 29.762 0.262 0.000 1.363 183 H HN 0.468 nan 8.280 nan 0.000 0.537 184 R N 0.260 120.529 120.500 -0.385 0.000 2.127 184 R HA 0.045 4.385 4.340 -0.000 0.000 0.217 184 R C 2.398 178.673 176.300 -0.041 0.000 1.074 184 R CA 0.257 56.228 56.100 -0.214 0.000 0.991 184 R CB 0.258 30.366 30.300 -0.320 0.000 0.895 184 R HN 0.082 nan 8.270 nan 0.000 0.450 185 K N 0.530 120.920 120.400 -0.017 0.000 2.288 185 K HA -0.064 4.256 4.320 -0.000 0.000 0.201 185 K C 1.019 177.640 176.600 0.034 0.000 1.048 185 K CA 0.923 57.214 56.287 0.007 0.000 0.956 185 K CB 0.318 32.826 32.500 0.013 0.000 0.746 185 K HN 0.145 nan 8.250 nan 0.000 0.461 186 E N -0.276 119.989 120.200 0.108 0.000 2.479 186 E HA 0.042 4.392 4.350 -0.000 0.000 0.193 186 E C 0.494 177.056 176.600 -0.063 0.000 1.049 186 E CA 0.151 56.608 56.400 0.094 0.000 0.870 186 E CB 0.282 30.171 29.700 0.314 0.000 0.944 186 E HN 0.386 nan 8.360 nan 0.000 0.492 187 G N 1.553 110.349 108.800 -0.007 0.000 2.256 187 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.272 187 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.272 187 G C -0.447 174.422 174.900 -0.052 0.000 1.076 187 G CA 0.243 45.306 45.100 -0.063 0.000 0.882 187 G HN 0.165 nan 8.290 nan 0.000 0.497 188 W N -0.306 121.078 121.300 0.140 0.000 2.509 188 W HA 0.694 5.354 4.660 -0.000 0.000 0.351 188 W C 0.918 177.568 176.519 0.218 0.000 1.107 188 W CA -0.268 57.209 57.345 0.221 0.000 1.264 188 W CB 1.403 31.131 29.460 0.447 0.000 1.312 188 W HN 0.336 nan 8.180 nan 0.000 0.608 189 S N 0.446 116.429 115.700 0.472 0.000 2.603 189 S HA 0.047 4.517 4.470 -0.000 0.000 0.268 189 S C 0.503 175.349 174.600 0.410 0.000 1.317 189 S CA -0.141 58.237 58.200 0.297 0.000 1.012 189 S CB 0.826 64.118 63.200 0.154 0.000 0.926 189 S HN 0.479 nan 8.310 nan 0.000 0.539 190 D N 1.351 121.951 120.400 0.334 0.000 2.347 190 D HA 0.113 4.753 4.640 -0.000 0.000 0.213 190 D C 0.322 176.849 176.300 0.379 0.000 0.985 190 D CA 0.552 54.785 54.000 0.388 0.000 0.879 190 D CB 0.083 41.008 40.800 0.208 0.000 0.919 190 D HN 0.366 nan 8.370 nan 0.000 0.526 191 S N 0.276 116.121 115.700 0.242 0.000 2.498 191 S HA 0.054 4.524 4.470 -0.000 0.000 0.314 191 S C 1.658 176.353 174.600 0.158 0.000 1.141 191 S CA -0.152 58.170 58.200 0.203 0.000 1.087 191 S CB 0.075 63.357 63.200 0.137 0.000 1.178 191 S HN 0.323 nan 8.310 nan 0.000 0.533 192 T N 3.352 118.059 114.554 0.255 0.000 2.684 192 T HA -0.231 4.119 4.350 -0.000 0.000 0.267 192 T C 1.529 176.320 174.700 0.152 0.000 1.036 192 T CA 1.456 63.685 62.100 0.214 0.000 1.148 192 T CB -0.779 68.177 68.868 0.146 0.000 0.863 192 T HN 0.740 nan 8.240 nan 0.000 0.436 193 Y N 2.624 122.974 120.300 0.083 0.000 2.145 193 Y HA 0.072 4.622 4.550 -0.000 0.000 0.286 193 Y C 2.695 178.606 175.900 0.019 0.000 1.145 193 Y CA 1.286 59.425 58.100 0.066 0.000 1.148 193 Y CB -0.971 37.537 38.460 0.079 0.000 0.981 193 Y HN 0.252 nan 8.280 nan 0.000 0.507 194 G N -0.424 108.414 108.800 0.063 0.000 2.440 194 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 194 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 194 G C 1.706 176.501 174.900 -0.175 0.000 1.154 194 G CA 1.432 46.493 45.100 -0.065 0.000 0.767 194 G HN 0.375 nan 8.290 nan 0.000 0.552 195 V N 1.760 121.537 119.914 -0.228 0.000 2.490 195 V HA -0.190 3.930 4.120 -0.000 0.000 0.250 195 V C 3.328 179.224 176.094 -0.330 0.000 1.061 195 V CA 2.392 64.466 62.300 -0.376 0.000 1.064 195 V CB -0.819 30.499 31.823 -0.842 0.000 0.670 195 V HN 0.694 nan 8.190 nan 0.000 0.461 196 T N -2.521 111.889 114.554 -0.241 0.000 2.904 196 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 196 T C 1.877 176.485 174.700 -0.152 0.000 1.059 196 T CA 0.805 62.808 62.100 -0.161 0.000 1.137 196 T CB -0.205 68.629 68.868 -0.056 0.000 0.879 196 T HN 0.259 nan 8.240 nan 0.000 0.467 197 K N 1.089 121.350 120.400 -0.231 0.000 2.217 197 K HA 0.240 4.560 4.320 -0.000 0.000 0.202 197 K C 2.224 178.765 176.600 -0.098 0.000 1.051 197 K CA 0.571 56.756 56.287 -0.170 0.000 0.952 197 K CB -0.572 31.788 32.500 -0.234 0.000 0.736 197 K HN 0.486 nan 8.250 nan 0.000 0.453 198 I N 0.438 120.918 120.570 -0.150 0.000 2.127 198 I HA -0.227 3.943 4.170 -0.000 0.000 0.241 198 I C 2.383 178.368 176.117 -0.220 0.000 1.075 198 I CA 1.609 62.816 61.300 -0.155 0.000 1.334 198 I CB -0.784 36.977 38.000 -0.399 0.000 1.040 198 I HN 0.201 nan 8.210 nan 0.000 0.405 199 G N 0.465 109.099 108.800 -0.277 0.000 2.440 199 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.218 199 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.218 199 G C 1.717 176.695 174.900 0.130 0.000 1.154 199 G CA 0.927 45.878 45.100 -0.249 0.000 0.767 199 G HN 0.250 nan 8.290 nan 0.000 0.552 200 V N 0.810 120.802 119.914 0.130 0.000 2.343 200 V HA -0.170 3.950 4.120 -0.000 0.000 0.247 200 V C 3.111 179.186 176.094 -0.032 0.000 1.051 200 V CA 2.235 64.594 62.300 0.099 0.000 1.036 200 V CB -0.452 31.403 31.823 0.053 0.000 0.654 200 V HN 0.365 nan 8.190 nan 0.000 0.451 201 S N -0.270 115.358 115.700 -0.120 0.000 2.368 201 S HA -0.137 4.333 4.470 -0.000 0.000 0.224 201 S C 1.973 176.312 174.600 -0.435 0.000 1.029 201 S CA 1.440 59.456 58.200 -0.307 0.000 0.988 201 S CB -0.095 62.762 63.200 -0.572 0.000 0.838 201 S HN 0.387 nan 8.310 nan 0.000 0.462 202 V N 1.767 121.474 119.914 -0.344 0.000 2.427 202 V HA -0.081 4.039 4.120 -0.000 0.000 0.248 202 V C 2.197 178.189 176.094 -0.171 0.000 1.051 202 V CA 1.139 63.291 62.300 -0.248 0.000 1.048 202 V CB -0.613 31.182 31.823 -0.048 0.000 0.666 202 V HN 0.343 nan 8.190 nan 0.000 0.456 203 L N 0.384 121.533 121.223 -0.124 0.000 2.042 203 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 203 L C 2.525 179.173 176.870 -0.370 0.000 1.076 203 L CA 2.157 56.843 54.840 -0.256 0.000 0.749 203 L CB -0.699 41.244 42.059 -0.194 0.000 0.893 203 L HN 0.290 nan 8.230 nan 0.000 0.432 204 S N -0.461 115.120 115.700 -0.197 0.000 2.368 204 S HA -0.146 4.323 4.470 -0.000 0.000 0.225 204 S C 1.954 176.484 174.600 -0.116 0.000 1.030 204 S CA 0.999 59.143 58.200 -0.093 0.000 0.999 204 S CB -0.337 62.812 63.200 -0.085 0.000 0.844 204 S HN 0.439 nan 8.310 nan 0.000 0.459 205 R N 1.094 121.488 120.500 -0.178 0.000 2.082 205 R HA -0.017 4.323 4.340 -0.000 0.000 0.234 205 R C 2.263 178.512 176.300 -0.085 0.000 1.136 205 R CA 1.278 57.288 56.100 -0.150 0.000 0.935 205 R CB -1.111 29.084 30.300 -0.175 0.000 0.842 205 R HN 0.427 nan 8.270 nan 0.000 0.430 206 I N 0.196 120.708 120.570 -0.096 0.000 2.194 206 I HA -0.319 3.851 4.170 -0.000 0.000 0.246 206 I C 2.298 178.446 176.117 0.051 0.000 1.093 206 I CA 1.458 62.728 61.300 -0.050 0.000 1.355 206 I CB -0.432 37.501 38.000 -0.112 0.000 1.046 206 I HN 0.079 nan 8.210 nan 0.000 0.413 207 Y N 0.765 121.045 120.300 -0.033 0.000 2.242 207 Y HA -0.152 4.398 4.550 -0.000 0.000 0.291 207 Y C 2.649 178.532 175.900 -0.028 0.000 1.137 207 Y CA 0.632 58.715 58.100 -0.029 0.000 1.181 207 Y CB -1.166 37.266 38.460 -0.045 0.000 0.989 207 Y HN 0.133 nan 8.280 nan 0.000 0.527 208 A N 0.153 123.011 122.820 0.064 0.000 1.972 208 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 208 A C 2.396 180.063 177.584 0.138 0.000 1.169 208 A CA 1.459 53.450 52.037 -0.077 0.000 0.635 208 A CB -0.433 18.305 19.000 -0.436 0.000 0.810 208 A HN 0.374 nan 8.150 nan 0.000 0.446 209 R N -0.295 120.261 120.500 0.094 0.000 2.062 209 R HA -0.041 4.299 4.340 -0.000 0.000 0.229 209 R C 2.117 178.482 176.300 0.108 0.000 1.128 209 R CA 1.365 57.527 56.100 0.103 0.000 0.960 209 R CB -0.316 30.026 30.300 0.069 0.000 0.855 209 R HN 0.476 nan 8.270 nan 0.000 0.432 210 K N 0.814 121.283 120.400 0.115 0.000 2.103 210 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 210 K C 2.178 178.827 176.600 0.082 0.000 1.048 210 K CA 1.126 57.473 56.287 0.099 0.000 0.930 210 K CB -0.167 32.408 32.500 0.126 0.000 0.716 210 K HN 0.154 nan 8.250 nan 0.000 0.444 211 L N 0.402 121.690 121.223 0.107 0.000 2.017 211 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 211 L C 2.459 179.367 176.870 0.062 0.000 1.073 211 L CA 1.304 56.194 54.840 0.084 0.000 0.745 211 L CB -0.289 41.853 42.059 0.138 0.000 0.894 211 L HN 0.134 nan 8.230 nan 0.000 0.432 212 R N -0.417 120.138 120.500 0.092 0.000 2.236 212 R HA -0.138 4.202 4.340 -0.000 0.000 0.208 212 R C 2.030 178.350 176.300 0.034 0.000 1.036 212 R CA 0.765 56.889 56.100 0.040 0.000 1.001 212 R CB 0.013 30.347 30.300 0.056 0.000 0.896 212 R HN 0.434 nan 8.270 nan 0.000 0.464 213 E N 0.685 120.913 120.200 0.047 0.000 2.190 213 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 213 E C 1.088 177.703 176.600 0.026 0.000 0.978 213 E CA 0.673 57.095 56.400 0.036 0.000 0.839 213 E CB 0.418 30.145 29.700 0.045 0.000 0.787 213 E HN 0.323 nan 8.360 nan 0.000 0.473 214 Q N -0.633 119.182 119.800 0.024 0.000 2.189 214 Q HA 0.275 4.615 4.340 -0.000 0.000 0.223 214 Q C 0.176 176.177 176.000 0.003 0.000 0.828 214 Q CA -0.086 55.725 55.803 0.013 0.000 0.967 214 Q CB 1.181 29.927 28.738 0.014 0.000 1.139 214 Q HN 0.002 nan 8.270 nan 0.000 0.497 215 R N -0.677 119.824 120.500 0.001 0.000 2.490 215 R HA 0.294 4.634 4.340 -0.000 0.000 0.410 215 R C 0.708 176.995 176.300 -0.022 0.000 0.876 215 R CA 0.241 56.334 56.100 -0.012 0.000 1.061 215 R CB 0.355 30.645 30.300 -0.015 0.000 1.553 215 R HN 0.065 nan 8.270 nan 0.000 0.593 216 A N 0.762 123.571 122.820 -0.020 0.000 1.958 216 A HA -0.166 4.154 4.320 -0.000 0.000 0.221 216 A C 2.056 179.615 177.584 -0.042 0.000 1.178 216 A CA 2.236 54.252 52.037 -0.034 0.000 0.642 216 A CB -0.602 18.385 19.000 -0.021 0.000 0.816 216 A HN 0.479 nan 8.150 nan 0.000 0.453 217 G N -1.167 107.615 108.800 -0.030 0.000 2.534 217 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.217 217 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.217 217 G C 0.810 175.689 174.900 -0.034 0.000 1.128 217 G CA 0.851 45.933 45.100 -0.030 0.000 0.784 217 G HN 0.478 nan 8.290 nan 0.000 0.542 218 D N 0.962 121.340 120.400 -0.037 0.000 2.363 218 D HA 0.032 4.672 4.640 -0.000 0.000 0.226 218 D C 0.710 176.981 176.300 -0.047 0.000 1.020 218 D CA 0.215 54.193 54.000 -0.037 0.000 0.892 218 D CB 0.115 40.895 40.800 -0.032 0.000 0.900 218 D HN 0.054 nan 8.370 nan 0.000 0.531 219 K N 0.456 120.818 120.400 -0.064 0.000 3.078 219 K HA -0.209 4.111 4.320 -0.000 0.000 0.261 219 K C 0.031 176.582 176.600 -0.082 0.000 0.947 219 K CA 0.457 56.697 56.287 -0.080 0.000 0.702 219 K CB -2.042 30.424 32.500 -0.057 0.000 1.318 219 K HN 0.399 nan 8.250 nan 0.000 0.473 220 I N 1.021 121.538 120.570 -0.087 0.000 2.396 220 I HA 0.216 4.386 4.170 -0.000 0.000 0.292 220 I C 0.829 176.916 176.117 -0.049 0.000 0.999 220 I CA -0.657 60.613 61.300 -0.050 0.000 1.310 220 I CB 0.719 38.707 38.000 -0.019 0.000 1.404 220 I HN -0.010 nan 8.210 nan 0.000 0.496 221 L N 7.256 128.496 121.223 0.028 0.000 2.341 221 L HA 0.609 4.949 4.340 -0.000 0.000 0.278 221 L C -0.770 176.205 176.870 0.174 0.000 1.005 221 L CA -0.538 54.400 54.840 0.164 0.000 0.818 221 L CB 2.017 44.119 42.059 0.071 0.000 1.259 221 L HN 0.479 nan 8.230 nan 0.000 0.418 222 L N 4.430 125.794 121.223 0.235 0.000 2.410 222 L HA 0.626 4.966 4.340 -0.000 0.000 0.270 222 L C -1.302 175.524 176.870 -0.073 0.000 0.983 222 L CA -0.206 54.650 54.840 0.027 0.000 0.822 222 L CB 1.737 43.806 42.059 0.018 0.000 1.285 222 L HN 0.655 nan 8.230 nan 0.000 0.409 223 N N 2.921 121.592 118.700 -0.049 0.000 2.494 223 N HA 0.680 5.420 4.740 -0.000 0.000 0.270 223 N C -1.401 174.075 175.510 -0.057 0.000 1.285 223 N CA -0.569 52.444 53.050 -0.062 0.000 0.812 223 N CB 2.287 40.750 38.487 -0.040 0.000 1.557 223 N HN 0.640 nan 8.380 nan 0.000 0.487 224 A N 0.085 122.865 122.820 -0.067 0.000 2.294 224 A HA 0.870 5.190 4.320 -0.000 0.000 0.330 224 A C 0.003 177.467 177.584 -0.201 0.000 1.133 224 A CA -0.444 51.553 52.037 -0.068 0.000 0.836 224 A CB 0.536 19.535 19.000 -0.002 0.000 1.190 224 A HN 0.920 nan 8.150 nan 0.000 0.492 225 C N -1.270 117.881 119.300 -0.247 0.000 3.306 225 C HA 0.762 5.222 4.460 -0.000 0.000 0.335 225 C C -0.762 174.038 174.990 -0.316 0.000 1.382 225 C CA -0.919 57.830 59.018 -0.448 0.000 1.254 225 C CB 0.666 28.270 27.740 -0.226 0.000 1.555 225 C HN 1.440 nan 8.230 nan 0.000 0.463 226 C N 3.500 122.602 119.300 -0.331 0.000 2.340 226 C HA 0.776 5.236 4.460 -0.000 0.000 0.323 226 C C -1.106 173.879 174.990 -0.009 0.000 1.260 226 C CA -1.052 57.934 59.018 -0.054 0.000 1.464 226 C CB 1.354 29.150 27.740 0.093 0.000 2.156 226 C HN 0.867 nan 8.230 nan 0.000 0.476 227 P HA 0.225 nan 4.420 nan 0.000 0.245 227 P C 0.655 178.012 177.300 0.094 0.000 1.212 227 P CA 1.387 64.522 63.100 0.058 0.000 0.774 227 P CB 0.029 31.769 31.700 0.068 0.000 0.999 228 G N 0.118 108.999 108.800 0.134 0.000 2.685 228 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.387 228 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.387 228 G C -1.687 173.377 174.900 0.274 0.000 1.324 228 G CA -0.609 44.603 45.100 0.186 0.000 0.878 228 G HN 0.174 nan 8.290 nan 0.000 0.527 229 W N 1.350 122.697 121.300 0.077 0.000 2.481 229 W HA 0.593 5.253 4.660 -0.000 0.000 0.320 229 W C 0.051 176.603 176.519 0.056 0.000 1.209 229 W CA -0.953 56.433 57.345 0.069 0.000 1.400 229 W CB 0.331 29.834 29.460 0.072 0.000 1.361 229 W HN 0.535 nan 8.180 nan 0.000 0.456 230 V N 7.038 127.018 119.914 0.110 0.000 2.715 230 V HA 0.408 4.527 4.120 -0.000 0.000 0.310 230 V C 0.340 176.358 176.094 -0.127 0.000 1.054 230 V CA -1.416 60.855 62.300 -0.048 0.000 0.928 230 V CB 1.925 33.770 31.823 0.037 0.000 1.007 230 V HN 0.253 nan 8.190 nan 0.000 0.437 231 R N 2.516 122.922 120.500 -0.156 0.000 2.459 231 R HA 0.370 4.710 4.340 -0.000 0.000 0.301 231 R C 0.097 176.364 176.300 -0.054 0.000 1.286 231 R CA 0.248 56.265 56.100 -0.138 0.000 1.046 231 R CB -0.062 30.156 30.300 -0.136 0.000 1.071 231 R HN 1.040 nan 8.270 nan 0.000 0.512 232 T N -2.464 112.074 114.554 -0.027 0.000 2.696 232 T HA 0.185 4.535 4.350 -0.000 0.000 0.291 232 T C 0.496 175.194 174.700 -0.003 0.000 1.095 232 T CA -0.955 61.143 62.100 -0.003 0.000 1.026 232 T CB 1.252 70.135 68.868 0.025 0.000 1.390 232 T HN 0.148 nan 8.240 nan 0.000 0.513 233 D N -0.197 120.199 120.400 -0.007 0.000 2.218 233 D HA -0.040 4.599 4.640 -0.000 0.000 0.204 233 D C 1.620 177.916 176.300 -0.006 0.000 0.976 233 D CA 1.029 55.021 54.000 -0.013 0.000 0.853 233 D CB -0.038 40.747 40.800 -0.025 0.000 0.939 233 D HN 0.525 nan 8.370 nan 0.000 0.481 234 M N -0.118 119.486 119.600 0.006 0.000 2.325 234 M HA 0.050 4.530 4.480 -0.000 0.000 0.265 234 M C 1.973 178.304 176.300 0.051 0.000 1.094 234 M CA 1.318 56.619 55.300 0.001 0.000 1.161 234 M CB 0.199 32.805 32.600 0.009 0.000 1.358 234 M HN -0.056 nan 8.290 nan 0.000 0.446 235 G N 0.252 109.111 108.800 0.098 0.000 2.448 235 G HA2 0.305 4.265 3.960 -0.000 0.000 0.218 235 G HA3 0.305 4.265 3.960 -0.000 0.000 0.218 235 G C 0.727 175.760 174.900 0.222 0.000 1.135 235 G CA 0.582 45.811 45.100 0.215 0.000 0.784 235 G HN 0.785 nan 8.290 nan 0.000 0.543 236 G N -0.868 107.981 108.800 0.082 0.000 2.707 236 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.686 236 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.686 236 G C -1.624 173.257 174.900 -0.032 0.000 1.315 236 G CA -0.183 44.954 45.100 0.061 0.000 0.832 236 G HN 0.058 nan 8.290 nan 0.000 0.573 237 P HA 0.039 nan 4.420 nan 0.000 0.223 237 P C 1.749 178.968 177.300 -0.136 0.000 1.151 237 P CA 1.062 64.118 63.100 -0.072 0.000 0.787 237 P CB 0.144 31.825 31.700 -0.032 0.000 0.788 238 K N -0.251 120.066 120.400 -0.139 0.000 2.366 238 K HA 0.124 4.444 4.320 -0.000 0.000 0.198 238 K C 0.990 177.183 176.600 -0.679 0.000 1.044 238 K CA 0.169 56.322 56.287 -0.222 0.000 0.973 238 K CB -0.746 31.772 32.500 0.030 0.000 0.767 238 K HN 0.061 nan 8.250 nan 0.000 0.475 239 A N 3.894 126.092 122.820 -1.037 0.000 2.591 239 A HA -0.016 4.304 4.320 -0.000 0.000 0.244 239 A C -1.047 176.100 177.584 -0.727 0.000 1.031 239 A CA -0.601 50.524 52.037 -1.519 0.000 0.767 239 A CB 0.038 18.412 19.000 -1.045 0.000 0.942 239 A HN 0.042 nan 8.150 nan 0.000 0.514 240 P HA -0.095 nan 4.420 nan 0.000 0.216 240 P C 0.103 177.327 177.300 -0.127 0.000 1.153 240 P CA 1.304 64.286 63.100 -0.196 0.000 0.844 240 P CB -0.018 31.665 31.700 -0.029 0.000 0.787 241 K N 0.582 120.914 120.400 -0.113 0.000 2.118 241 K HA 0.456 4.776 4.320 -0.000 0.000 0.254 241 K C 0.265 176.824 176.600 -0.067 0.000 0.961 241 K CA -0.654 55.599 56.287 -0.056 0.000 0.876 241 K CB 1.233 33.730 32.500 -0.004 0.000 1.077 241 K HN -0.046 nan 8.250 nan 0.000 0.440 242 S N 0.778 116.456 115.700 -0.036 0.000 2.652 242 S HA 0.200 4.670 4.470 -0.000 0.000 0.270 242 S C -1.934 172.668 174.600 0.003 0.000 1.243 242 S CA -1.227 56.960 58.200 -0.022 0.000 0.999 242 S CB 1.196 64.390 63.200 -0.009 0.000 0.973 242 S HN 0.394 nan 8.310 nan 0.000 0.544 243 P HA -0.111 nan 4.420 nan 0.000 0.216 243 P C 1.076 178.401 177.300 0.042 0.000 1.153 243 P CA 1.270 64.399 63.100 0.048 0.000 0.858 243 P CB -0.018 31.733 31.700 0.084 0.000 0.789 244 E N -0.784 119.438 120.200 0.036 0.000 2.097 244 E HA -0.144 4.206 4.350 -0.000 0.000 0.196 244 E C 1.966 178.576 176.600 0.017 0.000 1.000 244 E CA 1.138 57.551 56.400 0.022 0.000 0.804 244 E CB -1.407 28.305 29.700 0.019 0.000 0.740 244 E HN 0.102 nan 8.360 nan 0.000 0.454 245 V N 0.009 119.933 119.914 0.016 0.000 2.407 245 V HA -0.065 4.055 4.120 -0.000 0.000 0.245 245 V C 2.264 178.371 176.094 0.022 0.000 1.041 245 V CA 1.707 64.015 62.300 0.015 0.000 1.040 245 V CB -1.079 30.750 31.823 0.010 0.000 0.671 245 V HN 0.394 nan 8.190 nan 0.000 0.455 246 G N 0.094 108.912 108.800 0.029 0.000 2.450 246 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.220 246 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.220 246 G C 1.498 176.421 174.900 0.038 0.000 1.130 246 G CA 0.918 46.043 45.100 0.041 0.000 0.760 246 G HN 0.630 nan 8.290 nan 0.000 0.557 247 A N 0.127 122.966 122.820 0.032 0.000 2.235 247 A HA 0.254 4.574 4.320 -0.000 0.000 0.208 247 A C 1.921 179.523 177.584 0.030 0.000 1.172 247 A CA 0.990 53.043 52.037 0.027 0.000 0.786 247 A CB -0.163 18.846 19.000 0.015 0.000 0.804 247 A HN 0.471 nan 8.150 nan 0.000 0.479 248 E N -0.467 119.751 120.200 0.030 0.000 2.007 248 E HA -0.144 4.205 4.350 -0.000 0.000 0.194 248 E C 1.868 178.506 176.600 0.063 0.000 0.999 248 E CA 1.792 58.213 56.400 0.035 0.000 0.811 248 E CB -0.309 29.399 29.700 0.013 0.000 0.762 248 E HN 0.526 nan 8.360 nan 0.000 0.450 249 T N 1.348 115.929 114.554 0.044 0.000 2.684 249 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 249 T C -1.044 173.739 174.700 0.139 0.000 1.036 249 T CA 1.571 63.719 62.100 0.079 0.000 1.148 249 T CB -1.049 67.829 68.868 0.016 0.000 0.863 249 T HN 0.069 nan 8.240 nan 0.000 0.436 250 P HA -0.042 nan 4.420 nan 0.000 0.215 250 P C 1.707 179.030 177.300 0.038 0.000 1.157 250 P CA 0.647 63.769 63.100 0.037 0.000 0.868 250 P CB -0.204 31.505 31.700 0.016 0.000 0.788 251 V N -1.136 118.808 119.914 0.050 0.000 2.343 251 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 251 V C 2.367 178.501 176.094 0.067 0.000 1.051 251 V CA 1.895 64.218 62.300 0.039 0.000 1.036 251 V CB -1.427 30.421 31.823 0.043 0.000 0.654 251 V HN 0.070 nan 8.190 nan 0.000 0.451 252 Y N 0.712 121.009 120.300 -0.005 0.000 2.114 252 Y HA -0.261 4.289 4.550 -0.000 0.000 0.282 252 Y C 2.150 178.051 175.900 0.002 0.000 1.165 252 Y CA 1.845 59.946 58.100 0.001 0.000 1.148 252 Y CB -0.407 38.051 38.460 -0.003 0.000 0.972 252 Y HN 0.177 nan 8.280 nan 0.000 0.504 253 L N -0.125 121.005 121.223 -0.155 0.000 2.201 253 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 253 L C 2.688 179.456 176.870 -0.170 0.000 1.105 253 L CA 0.923 55.622 54.840 -0.236 0.000 0.775 253 L CB -0.753 41.274 42.059 -0.054 0.000 0.913 253 L HN 0.417 nan 8.230 nan 0.000 0.440 254 A N -0.309 122.448 122.820 -0.105 0.000 1.970 254 A HA 0.028 4.347 4.320 -0.000 0.000 0.216 254 A C 1.914 179.469 177.584 -0.048 0.000 1.170 254 A CA 0.766 52.755 52.037 -0.079 0.000 0.645 254 A CB -0.219 18.734 19.000 -0.079 0.000 0.816 254 A HN 0.385 nan 8.150 nan 0.000 0.447 255 L N 0.447 121.636 121.223 -0.056 0.000 2.653 255 L HA 0.251 4.591 4.340 -0.000 0.000 0.231 255 L C -0.362 176.461 176.870 -0.078 0.000 1.153 255 L CA -0.460 54.376 54.840 -0.007 0.000 0.933 255 L CB -0.294 41.788 42.059 0.039 0.000 1.175 255 L HN 0.236 nan 8.230 nan 0.000 0.473 256 L N 3.683 124.803 121.223 -0.172 0.000 2.667 256 L HA -0.009 4.331 4.340 -0.000 0.000 0.278 256 L C -1.465 175.355 176.870 -0.084 0.000 1.217 256 L CA -1.066 53.661 54.840 -0.188 0.000 0.935 256 L CB -0.308 41.630 42.059 -0.202 0.000 1.193 256 L HN -0.025 nan 8.230 nan 0.000 0.493 257 P HA -0.043 nan 4.420 nan 0.000 0.266 257 P C -0.294 176.987 177.300 -0.032 0.000 1.193 257 P CA -0.170 62.910 63.100 -0.034 0.000 0.770 257 P CB 0.499 32.187 31.700 -0.021 0.000 0.836 258 S N 1.693 117.376 115.700 -0.028 0.000 2.558 258 S HA -0.028 4.442 4.470 -0.000 0.000 0.293 258 S C 0.052 174.637 174.600 -0.026 0.000 1.292 258 S CA 0.374 58.557 58.200 -0.028 0.000 1.063 258 S CB -0.623 62.560 63.200 -0.029 0.000 0.831 258 S HN 0.582 nan 8.310 nan 0.000 0.499 259 D N 0.764 121.146 120.400 -0.029 0.000 3.908 259 D HA -0.157 4.483 4.640 -0.000 0.000 0.237 259 D C 0.335 176.621 176.300 -0.024 0.000 1.091 259 D CA 0.949 54.932 54.000 -0.028 0.000 1.147 259 D CB -1.010 39.776 40.800 -0.023 0.000 0.857 259 D HN 0.624 nan 8.370 nan 0.000 0.410 260 A N 2.039 124.842 122.820 -0.028 0.000 1.937 260 A HA 0.156 4.476 4.320 -0.000 0.000 0.198 260 A C 0.895 178.468 177.584 -0.019 0.000 1.635 260 A CA 0.425 52.450 52.037 -0.020 0.000 1.111 260 A CB 0.502 19.486 19.000 -0.026 0.000 1.165 260 A HN 0.285 nan 8.150 nan 0.000 0.460 261 E N -0.468 119.710 120.200 -0.037 0.000 2.440 261 E HA -0.170 4.180 4.350 -0.000 0.000 0.246 261 E C 0.303 176.895 176.600 -0.012 0.000 1.165 261 E CA 1.181 57.552 56.400 -0.049 0.000 0.726 261 E CB -2.126 27.549 29.700 -0.042 0.000 1.271 261 E HN 1.622 nan 8.360 nan 0.000 0.397 262 G N 0.364 109.171 108.800 0.011 0.000 2.351 262 G HA2 0.315 4.275 3.960 -0.000 0.000 0.296 262 G HA3 0.315 4.275 3.960 -0.000 0.000 0.296 262 G C -3.020 171.908 174.900 0.047 0.000 1.685 262 G CA -0.638 44.494 45.100 0.053 0.000 0.936 262 G HN -0.034 nan 8.290 nan 0.000 0.714 263 P HA 0.464 nan 4.420 nan 0.000 0.276 263 P C -1.182 176.205 177.300 0.144 0.000 1.244 263 P CA -0.074 63.084 63.100 0.097 0.000 0.801 263 P CB 1.515 33.272 31.700 0.095 0.000 1.006 264 H N -0.695 118.387 119.070 0.020 0.000 2.934 264 H HA 0.447 5.003 4.556 -0.000 0.000 0.340 264 H C 0.750 176.090 175.328 0.021 0.000 1.008 264 H CA 0.611 56.667 56.048 0.014 0.000 1.317 264 H CB 0.806 30.575 29.762 0.011 0.000 1.670 264 H HN 0.735 nan 8.280 nan 0.000 0.516 265 G N 3.629 112.196 108.800 -0.388 0.000 2.176 265 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.252 265 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.252 265 G C -0.179 174.655 174.900 -0.109 0.000 1.024 265 G CA 0.162 45.093 45.100 -0.281 0.000 0.755 265 G HN 0.606 nan 8.290 nan 0.000 0.507 266 Q N -1.240 118.532 119.800 -0.046 0.000 2.204 266 Q HA 0.662 5.002 4.340 -0.000 0.000 0.254 266 Q C -0.478 175.562 176.000 0.066 0.000 0.981 266 Q CA -1.082 54.743 55.803 0.036 0.000 0.897 266 Q CB 1.371 30.150 28.738 0.067 0.000 1.273 266 Q HN 0.329 nan 8.270 nan 0.000 0.464 267 F N 1.386 121.327 119.950 -0.015 0.000 2.361 267 F HA 0.351 4.878 4.527 -0.000 0.000 0.364 267 F C -0.836 174.998 175.800 0.057 0.000 1.120 267 F CA -0.723 57.278 58.000 0.002 0.000 1.102 267 F CB 0.659 39.694 39.000 0.059 0.000 1.183 267 F HN 0.111 nan 8.300 nan 0.000 0.476 268 V N 5.157 124.855 119.914 -0.359 0.000 2.398 268 V HA 0.509 4.629 4.120 -0.000 0.000 0.286 268 V C -0.293 175.610 176.094 -0.317 0.000 1.026 268 V CA -0.482 61.694 62.300 -0.206 0.000 0.868 268 V CB 1.615 33.410 31.823 -0.046 0.000 0.982 268 V HN 0.792 nan 8.190 nan 0.000 0.443 269 T N 2.926 117.392 114.554 -0.146 0.000 2.879 269 T HA 0.391 4.740 4.350 -0.000 0.000 0.290 269 T C -0.516 174.163 174.700 -0.034 0.000 0.993 269 T CA -0.411 61.637 62.100 -0.087 0.000 0.975 269 T CB 1.097 69.974 68.868 0.015 0.000 0.981 269 T HN 0.755 nan 8.240 nan 0.000 0.439 270 D N 2.643 123.019 120.400 -0.040 0.000 2.723 270 D HA -0.168 4.472 4.640 -0.000 0.000 0.236 270 D C 0.689 176.913 176.300 -0.126 0.000 1.138 270 D CA 0.954 54.919 54.000 -0.057 0.000 0.676 270 D CB -0.857 39.931 40.800 -0.019 0.000 1.069 270 D HN 0.897 nan 8.370 nan 0.000 0.430 271 K N -2.536 117.750 120.400 -0.190 0.000 3.529 271 K HA -0.264 4.056 4.320 -0.000 0.000 0.313 271 K C 0.189 176.678 176.600 -0.185 0.000 1.316 271 K CA 1.429 57.477 56.287 -0.399 0.000 0.988 271 K CB -0.611 31.490 32.500 -0.664 0.000 1.252 271 K HN 0.345 nan 8.250 nan 0.000 0.438 272 K N 1.395 121.756 120.400 -0.066 0.000 2.221 272 K HA 0.358 4.677 4.320 -0.000 0.000 0.258 272 K C 0.153 176.781 176.600 0.048 0.000 0.944 272 K CA -0.584 55.704 56.287 0.002 0.000 0.823 272 K CB 2.287 34.792 32.500 0.010 0.000 1.113 272 K HN 0.063 nan 8.250 nan 0.000 0.431 273 V N -0.034 119.927 119.914 0.079 0.000 2.924 273 V HA 0.415 4.535 4.120 -0.000 0.000 0.305 273 V C -0.239 175.942 176.094 0.145 0.000 1.073 273 V CA -0.379 61.988 62.300 0.111 0.000 1.098 273 V CB 1.253 33.144 31.823 0.113 0.000 1.000 273 V HN 0.391 nan 8.190 nan 0.000 0.484 274 V N 3.200 123.250 119.914 0.227 0.000 2.623 274 V HA 0.386 4.506 4.120 -0.000 0.000 0.304 274 V C -0.009 176.249 176.094 0.275 0.000 1.054 274 V CA -0.640 61.815 62.300 0.258 0.000 0.882 274 V CB 1.387 33.429 31.823 0.365 0.000 1.002 274 V HN 1.057 nan 8.190 nan 0.000 0.424 275 E N 3.862 124.175 120.200 0.189 0.000 2.652 275 E HA -0.100 4.250 4.350 -0.000 0.000 0.255 275 E C -0.045 176.691 176.600 0.227 0.000 0.952 275 E CA 0.224 56.733 56.400 0.181 0.000 0.947 275 E CB 0.806 30.571 29.700 0.110 0.000 0.912 275 E HN 0.727 nan 8.360 nan 0.000 0.489 276 W N 3.228 124.527 121.300 -0.002 0.000 2.343 276 W HA -0.028 4.631 4.660 -0.000 0.000 0.337 276 W C 1.115 177.572 176.519 -0.103 0.000 1.320 276 W CA 0.750 58.040 57.345 -0.092 0.000 1.290 276 W CB 0.295 29.721 29.460 -0.057 0.000 1.206 276 W HN 0.868 nan 8.180 nan 0.000 0.565 277 G N 2.774 111.179 108.800 -0.658 0.000 2.336 277 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.233 277 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.233 277 G C -0.114 174.584 174.900 -0.336 0.000 1.053 277 G CA 0.016 44.683 45.100 -0.722 0.000 0.625 277 G HN 0.603 nan 8.290 nan 0.000 0.511 278 V N 3.950 123.768 119.914 -0.160 0.000 2.458 278 V HA 0.314 4.434 4.120 -0.000 0.000 0.287 278 V C -0.962 175.103 176.094 -0.048 0.000 1.009 278 V CA -0.473 61.786 62.300 -0.069 0.000 1.091 278 V CB 0.627 32.455 31.823 0.007 0.000 0.960 278 V HN 0.272 nan 8.190 nan 0.000 0.476 279 P HA 0.155 nan 4.420 nan 0.000 0.269 279 P C -2.474 174.853 177.300 0.044 0.000 1.217 279 P CA -0.788 62.303 63.100 -0.015 0.000 0.783 279 P CB -0.214 31.476 31.700 -0.017 0.000 0.898 280 P HA 0.056 nan 4.420 nan 0.000 0.267 280 P C 0.593 177.962 177.300 0.114 0.000 1.205 280 P CA 0.229 63.399 63.100 0.116 0.000 0.765 280 P CB 0.438 32.221 31.700 0.137 0.000 0.828 281 E N 0.858 121.118 120.200 0.101 0.000 2.049 281 E HA -0.150 4.200 4.350 -0.000 0.000 0.198 281 E C 0.838 177.487 176.600 0.082 0.000 1.007 281 E CA 1.540 57.988 56.400 0.079 0.000 0.809 281 E CB 0.020 29.757 29.700 0.061 0.000 0.749 281 E HN 0.634 nan 8.360 nan 0.000 0.450 282 S N -1.430 114.323 115.700 0.089 0.000 2.998 282 S HA 0.564 5.034 4.470 -0.000 0.000 0.323 282 S C -1.242 173.453 174.600 0.158 0.000 1.141 282 S CA -0.933 57.283 58.200 0.028 0.000 0.873 282 S CB 1.247 64.414 63.200 -0.055 0.000 1.315 282 S HN 0.272 nan 8.310 nan 0.000 0.637 283 Y N -1.813 118.545 120.300 0.097 0.000 2.521 283 Y HA 0.692 5.241 4.550 -0.000 0.000 0.326 283 Y C -3.068 172.927 175.900 0.158 0.000 1.176 283 Y CA -1.935 56.231 58.100 0.109 0.000 1.079 283 Y CB -0.592 37.906 38.460 0.064 0.000 1.341 283 Y HN 0.713 nan 8.280 nan 0.000 0.456 284 P HA -0.121 nan 4.420 nan 0.000 0.267 284 P C -0.251 177.298 177.300 0.414 0.000 1.195 284 P CA -0.061 63.245 63.100 0.345 0.000 0.773 284 P CB 0.994 32.937 31.700 0.406 0.000 0.837 285 W N 2.842 124.225 121.300 0.138 0.000 2.347 285 W HA 0.103 4.763 4.660 -0.000 0.000 0.333 285 W C -0.711 175.915 176.519 0.178 0.000 1.383 285 W CA -0.558 56.861 57.345 0.123 0.000 1.283 285 W CB 0.582 30.086 29.460 0.074 0.000 1.253 285 W HN 0.069 nan 8.180 nan 0.000 0.563 286 V N 7.633 127.397 119.914 -0.250 0.000 2.470 286 V HA -0.030 4.090 4.120 -0.000 0.000 0.276 286 V C 0.310 176.222 176.094 -0.303 0.000 1.040 286 V CA 0.065 62.248 62.300 -0.196 0.000 1.008 286 V CB 0.597 32.300 31.823 -0.201 0.000 0.990 286 V HN 0.453 nan 8.190 nan 0.000 0.477 287 N N 4.007 122.671 118.700 -0.061 0.000 2.841 287 N HA 0.470 5.210 4.740 -0.000 0.000 0.257 287 N C 0.146 175.663 175.510 0.011 0.000 1.396 287 N CA -0.102 52.932 53.050 -0.026 0.000 0.823 287 N CB 1.777 40.303 38.487 0.064 0.000 1.162 287 N HN 0.792 nan 8.380 nan 0.000 0.503 288 A N 0.000 122.804 122.820 -0.026 0.000 2.254 288 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 288 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 288 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486