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 3iv6_1_D DATA FIRST_RESID 2 DATA SEQUENCE TITNSKAEAW ELIGNQFWTI GXXXXRPSDR ENDIFLENIV PGSTVAVIGA DATA SEQUENCE STRFLIEKAL ERGASVTVFD FSQRXCDDLA EALADRCVTI DLLDITAEIP DATA SEQUENCE KELAGHFDFV LNDRLINRFT TEEARRACLG XLSLVGSGTV RASVKLGFYD DATA SEQUENCE IDLKLIEYGE QSGTLAKFFD PSDKTFHFRE AGDVLDRALV PHGLIDKPTL DATA SEQUENCE LEWYRRRGKE TRFDDEDVRA LLSHDVVNAR GYVTLEKAVE LPDAPNTXLY DATA SEQUENCE QFSRRA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.722 174.700 0.037 0.000 1.109 2 T CA 0.000 62.118 62.100 0.030 0.000 1.349 2 T CB 0.000 68.882 68.868 0.022 0.000 0.612 3 I N 3.090 123.682 120.570 0.037 0.000 2.331 3 I HA 0.486 4.657 4.170 0.001 0.000 0.292 3 I C 1.085 177.216 176.117 0.023 0.000 0.998 3 I CA -0.120 61.206 61.300 0.044 0.000 1.267 3 I CB 1.814 39.840 38.000 0.043 0.000 1.386 3 I HN 0.959 nan 8.210 nan 0.000 0.476 4 T N 1.323 115.898 114.554 0.035 0.000 3.393 4 T HA 0.350 4.701 4.350 0.001 0.000 0.255 4 T C -0.058 174.663 174.700 0.035 0.000 1.008 4 T CA -0.664 61.452 62.100 0.025 0.000 1.053 4 T CB -0.599 68.285 68.868 0.026 0.000 1.120 4 T HN 0.384 nan 8.240 nan 0.000 0.538 5 N N 1.367 120.083 118.700 0.026 0.000 2.399 5 N HA 0.232 4.973 4.740 0.001 0.000 0.280 5 N C 1.038 176.549 175.510 0.002 0.000 1.008 5 N CA -0.239 52.850 53.050 0.066 0.000 0.894 5 N CB 2.409 41.009 38.487 0.188 0.000 1.273 5 N HN 0.277 nan 8.380 nan 0.000 0.486 6 S N 3.202 118.929 115.700 0.046 0.000 2.481 6 S HA -0.007 4.464 4.470 0.001 0.000 0.231 6 S C 1.284 175.905 174.600 0.035 0.000 0.996 6 S CA 0.747 58.965 58.200 0.030 0.000 0.942 6 S CB 0.016 63.249 63.200 0.055 0.000 0.768 6 S HN 0.578 nan 8.310 nan 0.000 0.520 7 K N 1.055 121.515 120.400 0.100 0.000 2.217 7 K HA 0.186 4.507 4.320 0.001 0.000 0.202 7 K C 2.382 179.055 176.600 0.121 0.000 1.051 7 K CA 0.869 57.289 56.287 0.222 0.000 0.952 7 K CB -0.394 32.398 32.500 0.487 0.000 0.736 7 K HN 0.515 nan 8.250 nan 0.000 0.453 8 A N 1.586 124.136 122.820 -0.450 0.000 1.972 8 A HA -0.188 4.133 4.320 0.001 0.000 0.219 8 A C 1.676 179.171 177.584 -0.148 0.000 1.169 8 A CA 1.320 52.880 52.037 -0.794 0.000 0.635 8 A CB -0.306 17.923 19.000 -1.285 0.000 0.810 8 A HN 0.298 nan 8.150 nan 0.000 0.446 9 E N -0.288 119.857 120.200 -0.091 0.000 2.331 9 E HA -0.096 4.255 4.350 0.001 0.000 0.199 9 E C 2.004 178.608 176.600 0.007 0.000 1.008 9 E CA 0.685 57.070 56.400 -0.024 0.000 0.843 9 E CB -0.204 29.486 29.700 -0.017 0.000 0.761 9 E HN 0.677 nan 8.360 nan 0.000 0.507 10 A N -0.182 122.647 122.820 0.016 0.000 2.016 10 A HA -0.088 4.233 4.320 0.001 0.000 0.217 10 A C 1.375 178.888 177.584 -0.118 0.000 1.162 10 A CA 0.423 52.423 52.037 -0.061 0.000 0.662 10 A CB -0.486 18.396 19.000 -0.196 0.000 0.812 10 A HN 0.318 nan 8.150 nan 0.000 0.450 11 W N 0.307 121.701 121.300 0.157 0.000 2.640 11 W HA 0.104 4.764 4.660 0.001 0.000 0.268 11 W C 1.898 178.426 176.519 0.015 0.000 1.263 11 W CA 0.456 57.873 57.345 0.120 0.000 1.344 11 W CB 0.219 29.791 29.460 0.187 0.000 1.093 11 W HN 0.248 nan 8.180 nan 0.000 0.603 12 E N 0.707 120.991 120.200 0.140 0.000 2.265 12 E HA -0.145 4.206 4.350 0.001 0.000 0.196 12 E C 1.905 178.503 176.600 -0.004 0.000 0.996 12 E CA 0.968 57.401 56.400 0.055 0.000 0.832 12 E CB -0.511 29.205 29.700 0.027 0.000 0.756 12 E HN 0.410 nan 8.360 nan 0.000 0.491 13 L N 0.149 121.349 121.223 -0.037 0.000 2.478 13 L HA -0.055 4.286 4.340 0.001 0.000 0.223 13 L C 1.948 178.724 176.870 -0.158 0.000 1.140 13 L CA 0.225 55.014 54.840 -0.086 0.000 0.842 13 L CB 0.028 42.036 42.059 -0.085 0.000 0.953 13 L HN 0.099 nan 8.230 nan 0.000 0.452 14 I N -1.391 119.072 120.570 -0.179 0.000 3.136 14 I HA 0.218 4.389 4.170 0.001 0.000 0.262 14 I C 1.718 177.724 176.117 -0.186 0.000 1.132 14 I CA 1.144 62.281 61.300 -0.272 0.000 1.450 14 I CB -1.194 36.536 38.000 -0.450 0.000 1.315 14 I HN 0.257 nan 8.210 nan 0.000 0.460 15 G N 3.084 111.827 108.800 -0.095 0.000 2.581 15 G HA2 -0.425 3.536 3.960 0.001 0.000 0.291 15 G HA3 -0.425 3.536 3.960 0.001 0.000 0.291 15 G C 0.723 175.383 174.900 -0.399 0.000 1.277 15 G CA 0.881 45.896 45.100 -0.141 0.000 0.959 15 G HN 0.490 nan 8.290 nan 0.000 0.554 16 N N 0.249 118.610 118.700 -0.566 0.000 2.334 16 N HA -0.130 4.611 4.740 0.001 0.000 0.187 16 N C 1.938 176.848 175.510 -0.999 0.000 1.016 16 N CA 2.400 54.731 53.050 -1.198 0.000 0.879 16 N CB -0.582 37.544 38.487 -0.602 0.000 0.965 16 N HN 0.854 nan 8.380 nan 0.000 0.438 17 Q N -1.143 118.354 119.800 -0.505 0.000 2.449 17 Q HA -0.116 4.225 4.340 0.001 0.000 0.214 17 Q C 1.135 176.956 176.000 -0.299 0.000 0.986 17 Q CA 0.907 56.502 55.803 -0.346 0.000 0.893 17 Q CB -0.410 28.178 28.738 -0.251 0.000 0.940 17 Q HN 0.522 nan 8.270 nan 0.000 0.477 18 F N -0.448 119.213 119.950 -0.480 0.000 2.325 18 F HA -0.139 4.389 4.527 0.001 0.000 0.299 18 F C 1.292 177.099 175.800 0.011 0.000 1.090 18 F CA 0.900 58.779 58.000 -0.202 0.000 1.392 18 F CB 0.241 39.196 39.000 -0.075 0.000 1.053 18 F HN 0.210 nan 8.300 nan 0.000 0.521 19 W N -1.955 119.443 121.300 0.163 0.000 2.870 19 W HA 0.417 5.077 4.660 0.001 0.000 0.358 19 W C 1.189 177.784 176.519 0.127 0.000 1.043 19 W CA 0.116 57.531 57.345 0.116 0.000 1.692 19 W CB -1.099 28.321 29.460 -0.066 0.000 1.100 19 W HN -0.347 nan 8.180 nan 0.000 0.557 20 T N 2.516 117.020 114.554 -0.083 0.000 2.896 20 T HA 0.063 4.414 4.350 0.001 0.000 0.238 20 T C 1.450 176.158 174.700 0.015 0.000 1.045 20 T CA 1.794 63.897 62.100 0.004 0.000 1.248 20 T CB -0.227 68.561 68.868 -0.133 0.000 0.955 20 T HN 0.206 nan 8.240 nan 0.000 0.416 21 I N -0.179 120.356 120.570 -0.058 0.000 3.889 21 I HA 0.576 4.747 4.170 0.001 0.000 0.332 21 I C 0.599 176.679 176.117 -0.062 0.000 1.493 21 I CA -0.696 60.577 61.300 -0.045 0.000 1.158 21 I CB -0.025 37.944 38.000 -0.052 0.000 1.117 21 I HN 0.148 nan 8.210 nan 0.000 0.411 28 P HA 0.097 nan 4.420 nan 0.000 0.269 28 P C -0.263 177.048 177.300 0.019 0.000 1.209 28 P CA -0.375 62.752 63.100 0.046 0.000 0.776 28 P CB 0.818 32.573 31.700 0.093 0.000 0.876 29 S N 0.472 116.186 115.700 0.024 0.000 2.641 29 S HA 0.083 4.554 4.470 0.001 0.000 0.261 29 S C 0.769 175.379 174.600 0.017 0.000 1.257 29 S CA -0.268 57.938 58.200 0.010 0.000 0.983 29 S CB 0.455 63.660 63.200 0.009 0.000 0.990 29 S HN 0.367 nan 8.310 nan 0.000 0.572 30 D N 0.484 120.889 120.400 0.007 0.000 2.097 30 D HA -0.026 4.615 4.640 0.001 0.000 0.197 30 D C 2.129 178.439 176.300 0.017 0.000 0.984 30 D CA 1.211 55.216 54.000 0.009 0.000 0.826 30 D CB -0.375 40.424 40.800 -0.001 0.000 0.973 30 D HN 0.529 nan 8.370 nan 0.000 0.460 31 R N 0.426 120.933 120.500 0.013 0.000 2.159 31 R HA -0.128 4.213 4.340 0.001 0.000 0.237 31 R C 2.067 178.381 176.300 0.023 0.000 1.131 31 R CA 0.996 57.103 56.100 0.011 0.000 0.982 31 R CB 0.020 30.322 30.300 0.003 0.000 0.868 31 R HN 0.304 nan 8.270 nan 0.000 0.453 32 E N 0.114 120.341 120.200 0.045 0.000 2.042 32 E HA -0.094 4.257 4.350 0.001 0.000 0.189 32 E C 1.525 178.217 176.600 0.153 0.000 0.974 32 E CA 0.635 57.085 56.400 0.084 0.000 0.806 32 E CB 0.172 29.933 29.700 0.101 0.000 0.769 32 E HN 0.191 nan 8.360 nan 0.000 0.451 33 N N 1.420 120.200 118.700 0.133 0.000 2.104 33 N HA -0.158 4.583 4.740 0.001 0.000 0.190 33 N C 1.223 176.798 175.510 0.108 0.000 1.024 33 N CA 1.384 54.519 53.050 0.141 0.000 0.853 33 N CB -0.394 38.134 38.487 0.068 0.000 1.008 33 N HN 0.228 nan 8.380 nan 0.000 0.424 34 D N 0.479 120.912 120.400 0.055 0.000 2.228 34 D HA -0.113 4.528 4.640 0.001 0.000 0.203 34 D C 1.843 178.153 176.300 0.016 0.000 0.988 34 D CA 0.439 54.454 54.000 0.024 0.000 0.864 34 D CB -0.148 40.656 40.800 0.007 0.000 0.928 34 D HN 0.194 nan 8.370 nan 0.000 0.469 35 I N -0.214 120.365 120.570 0.016 0.000 2.202 35 I HA -0.179 3.992 4.170 0.001 0.000 0.242 35 I C 1.993 178.068 176.117 -0.070 0.000 1.091 35 I CA 0.791 62.054 61.300 -0.062 0.000 1.368 35 I CB -0.481 37.431 38.000 -0.147 0.000 1.058 35 I HN -0.095 nan 8.210 nan 0.000 0.410 36 F N -0.119 119.807 119.950 -0.040 0.000 2.186 36 F HA -0.072 4.456 4.527 0.001 0.000 0.299 36 F C 2.026 177.759 175.800 -0.111 0.000 1.090 36 F CA 1.212 59.180 58.000 -0.053 0.000 1.307 36 F CB -0.322 38.654 39.000 -0.040 0.000 1.019 36 F HN -0.064 nan 8.300 nan 0.000 0.489 37 L N -0.347 120.926 121.223 0.084 0.000 2.628 37 L HA 0.101 4.442 4.340 0.001 0.000 0.229 37 L C 0.572 177.366 176.870 -0.126 0.000 1.137 37 L CA -0.101 54.696 54.840 -0.070 0.000 0.909 37 L CB -0.569 41.462 42.059 -0.046 0.000 1.137 37 L HN 0.010 nan 8.230 nan 0.000 0.470 38 E N 1.370 121.522 120.200 -0.080 0.000 2.465 38 E HA -0.116 4.235 4.350 0.001 0.000 0.260 38 E C 0.281 176.834 176.600 -0.079 0.000 0.980 38 E CA 0.135 56.501 56.400 -0.056 0.000 0.927 38 E CB 0.308 29.996 29.700 -0.020 0.000 0.934 38 E HN 0.225 nan 8.360 nan 0.000 0.459 39 N N 2.129 120.810 118.700 -0.033 0.000 2.909 39 N HA -0.213 4.527 4.740 0.001 0.000 0.242 39 N C -0.730 174.771 175.510 -0.015 0.000 0.975 39 N CA 1.146 54.217 53.050 0.035 0.000 0.921 39 N CB -1.460 37.123 38.487 0.160 0.000 1.112 39 N HN 0.491 nan 8.380 nan 0.000 0.581 40 I N 1.292 121.730 120.570 -0.221 0.000 2.342 40 I HA 0.347 4.518 4.170 0.001 0.000 0.291 40 I C 0.996 177.062 176.117 -0.084 0.000 1.010 40 I CA -0.716 60.427 61.300 -0.262 0.000 1.308 40 I CB 1.156 38.881 38.000 -0.458 0.000 1.400 40 I HN -0.046 nan 8.210 nan 0.000 0.488 41 V N 3.604 123.513 119.914 -0.009 0.000 3.105 41 V HA 0.527 4.648 4.120 0.001 0.000 0.311 41 V C -2.484 173.621 176.094 0.020 0.000 1.287 41 V CA -1.581 60.724 62.300 0.009 0.000 1.066 41 V CB 1.213 33.054 31.823 0.030 0.000 1.105 41 V HN 0.327 nan 8.190 nan 0.000 0.462 42 P HA -0.081 nan 4.420 nan 0.000 0.215 42 P C 1.697 179.014 177.300 0.028 0.000 1.163 42 P CA 2.690 65.800 63.100 0.016 0.000 0.894 42 P CB -0.230 31.477 31.700 0.011 0.000 0.791 43 G N -0.666 108.155 108.800 0.035 0.000 2.503 43 G HA2 -0.219 3.741 3.960 0.001 0.000 0.221 43 G HA3 -0.219 3.741 3.960 0.001 0.000 0.221 43 G C 0.523 175.461 174.900 0.062 0.000 1.131 43 G CA 0.559 45.684 45.100 0.042 0.000 0.756 43 G HN 0.287 nan 8.290 nan 0.000 0.572 44 S N 0.843 116.599 115.700 0.094 0.000 2.537 44 S HA 0.352 4.822 4.470 0.001 0.000 0.286 44 S C 0.535 175.231 174.600 0.161 0.000 1.299 44 S CA 0.125 58.426 58.200 0.168 0.000 1.067 44 S CB 0.940 64.283 63.200 0.238 0.000 0.864 44 S HN 0.535 nan 8.310 nan 0.000 0.494 45 T N 0.466 115.129 114.554 0.183 0.000 2.749 45 T HA 0.530 4.881 4.350 0.001 0.000 0.295 45 T C -0.235 174.691 174.700 0.376 0.000 0.936 45 T CA -0.746 61.479 62.100 0.209 0.000 1.060 45 T CB 0.222 69.140 68.868 0.082 0.000 0.904 45 T HN 0.273 nan 8.240 nan 0.000 0.500 46 V N 2.371 122.490 119.914 0.341 0.000 2.588 46 V HA 0.772 4.893 4.120 0.001 0.000 0.304 46 V C 0.101 176.300 176.094 0.176 0.000 1.042 46 V CA -1.169 61.301 62.300 0.283 0.000 0.877 46 V CB 1.613 33.505 31.823 0.115 0.000 0.996 46 V HN 1.230 nan 8.190 nan 0.000 0.425 47 A N 4.392 127.220 122.820 0.013 0.000 2.303 47 A HA 0.836 5.157 4.320 0.001 0.000 0.320 47 A C -0.771 176.735 177.584 -0.129 0.000 1.192 47 A CA -0.522 51.339 52.037 -0.293 0.000 0.821 47 A CB 1.332 19.871 19.000 -0.768 0.000 1.188 47 A HN 0.680 nan 8.150 nan 0.000 0.492 48 V N 4.586 124.410 119.914 -0.150 0.000 2.370 48 V HA 0.290 4.411 4.120 0.001 0.000 0.283 48 V C -0.334 175.715 176.094 -0.075 0.000 1.023 48 V CA -0.583 61.649 62.300 -0.114 0.000 0.857 48 V CB 1.286 33.014 31.823 -0.160 0.000 0.985 48 V HN 0.692 nan 8.190 nan 0.000 0.443 49 I N 4.120 124.666 120.570 -0.041 0.000 2.337 49 I HA 0.638 4.809 4.170 0.001 0.000 0.291 49 I C 0.847 176.886 176.117 -0.131 0.000 1.046 49 I CA 0.041 61.320 61.300 -0.035 0.000 1.324 49 I CB 0.166 38.152 38.000 -0.024 0.000 1.409 49 I HN 0.894 nan 8.210 nan 0.000 0.494 50 G N 4.490 113.191 108.800 -0.164 0.000 3.224 50 G HA2 0.117 4.077 3.960 0.001 0.000 0.684 50 G HA3 0.117 4.077 3.960 0.001 0.000 0.684 50 G C 0.497 175.267 174.900 -0.217 0.000 1.180 50 G CA -0.280 44.668 45.100 -0.254 0.000 1.099 50 G HN 0.908 nan 8.290 nan 0.000 0.476 51 A N 1.864 124.582 122.820 -0.171 0.000 2.067 51 A HA 0.214 4.535 4.320 0.001 0.000 0.219 51 A C 2.724 180.251 177.584 -0.095 0.000 1.158 51 A CA 2.439 54.402 52.037 -0.124 0.000 0.661 51 A CB -0.452 18.534 19.000 -0.024 0.000 0.801 51 A HN 2.213 nan 8.150 nan 0.000 0.452 52 S N -0.322 115.313 115.700 -0.108 0.000 2.419 52 S HA -0.104 4.367 4.470 0.001 0.000 0.235 52 S C 0.973 175.554 174.600 -0.031 0.000 1.019 52 S CA 1.469 59.659 58.200 -0.017 0.000 0.982 52 S CB -1.120 61.708 63.200 -0.620 0.000 0.789 52 S HN 0.425 nan 8.310 nan 0.000 0.490 53 T N 3.075 117.525 114.554 -0.173 0.000 4.313 53 T HA 0.321 4.672 4.350 0.001 0.000 0.272 53 T C 1.001 175.508 174.700 -0.322 0.000 1.298 53 T CA -0.160 61.837 62.100 -0.171 0.000 1.124 53 T CB 0.178 68.926 68.868 -0.200 0.000 1.352 53 T HN 0.641 nan 8.240 nan 0.000 1.013 54 R N 0.216 120.384 120.500 -0.553 0.000 2.240 54 R HA 0.155 4.495 4.340 0.001 0.000 0.203 54 R C 0.950 176.828 176.300 -0.703 0.000 1.011 54 R CA 1.057 56.653 56.100 -0.839 0.000 1.007 54 R CB -0.589 28.783 30.300 -1.547 0.000 0.911 54 R HN 0.361 nan 8.270 nan 0.000 0.468 55 F N 0.267 120.095 119.950 -0.204 0.000 2.219 55 F HA 0.136 4.664 4.527 0.001 0.000 0.294 55 F C 1.812 177.524 175.800 -0.147 0.000 1.086 55 F CA 0.278 58.189 58.000 -0.148 0.000 1.330 55 F CB -0.890 38.062 39.000 -0.079 0.000 1.047 55 F HN 0.028 nan 8.300 nan 0.000 0.495 56 L N 0.629 121.830 121.223 -0.036 0.000 2.043 56 L HA -0.216 4.125 4.340 0.001 0.000 0.212 56 L C 2.053 178.832 176.870 -0.152 0.000 1.075 56 L CA 1.800 56.559 54.840 -0.135 0.000 0.752 56 L CB -0.768 41.122 42.059 -0.282 0.000 0.891 56 L HN 0.141 nan 8.230 nan 0.000 0.432 57 I N -0.937 119.519 120.570 -0.191 0.000 2.252 57 I HA -0.242 3.929 4.170 0.001 0.000 0.245 57 I C 2.437 178.472 176.117 -0.138 0.000 1.102 57 I CA 1.201 62.389 61.300 -0.186 0.000 1.385 57 I CB -0.415 37.440 38.000 -0.242 0.000 1.064 57 I HN 0.333 nan 8.210 nan 0.000 0.414 58 E N 1.013 121.140 120.200 -0.122 0.000 2.023 58 E HA -0.240 4.111 4.350 0.001 0.000 0.196 58 E C 2.184 178.759 176.600 -0.041 0.000 1.003 58 E CA 1.148 57.509 56.400 -0.065 0.000 0.809 58 E CB -0.064 29.633 29.700 -0.005 0.000 0.755 58 E HN 0.296 nan 8.360 nan 0.000 0.449 59 K N 0.274 120.659 120.400 -0.025 0.000 2.127 59 K HA -0.195 4.126 4.320 0.001 0.000 0.208 59 K C 2.054 178.627 176.600 -0.044 0.000 1.047 59 K CA 1.198 57.470 56.287 -0.025 0.000 0.927 59 K CB -0.389 32.102 32.500 -0.015 0.000 0.716 59 K HN 0.115 nan 8.250 nan 0.000 0.450 60 A N 1.306 124.086 122.820 -0.065 0.000 1.873 60 A HA -0.104 4.217 4.320 0.001 0.000 0.215 60 A C 2.337 179.888 177.584 -0.055 0.000 1.186 60 A CA 1.083 53.078 52.037 -0.071 0.000 0.616 60 A CB -0.572 18.375 19.000 -0.088 0.000 0.823 60 A HN 0.187 nan 8.150 nan 0.000 0.442 61 L N -0.626 120.563 121.223 -0.056 0.000 2.079 61 L HA -0.226 4.115 4.340 0.001 0.000 0.210 61 L C 2.511 179.362 176.870 -0.032 0.000 1.081 61 L CA 1.689 56.502 54.840 -0.044 0.000 0.752 61 L CB -0.643 41.385 42.059 -0.051 0.000 0.896 61 L HN 0.480 nan 8.230 nan 0.000 0.433 62 E N -0.443 119.738 120.200 -0.031 0.000 2.204 62 E HA -0.175 4.175 4.350 0.001 0.000 0.195 62 E C 2.226 178.812 176.600 -0.022 0.000 0.990 62 E CA 0.473 56.859 56.400 -0.023 0.000 0.821 62 E CB 0.046 29.734 29.700 -0.020 0.000 0.750 62 E HN 0.295 nan 8.360 nan 0.000 0.477 63 R N -0.562 119.921 120.500 -0.029 0.000 2.189 63 R HA -0.036 4.304 4.340 0.001 0.000 0.223 63 R C 1.425 177.713 176.300 -0.019 0.000 1.092 63 R CA 1.030 57.113 56.100 -0.028 0.000 0.989 63 R CB 0.083 30.357 30.300 -0.043 0.000 0.876 63 R HN 0.367 nan 8.270 nan 0.000 0.457 64 G N -0.607 108.183 108.800 -0.017 0.000 2.148 64 G HA2 -0.225 3.736 3.960 0.001 0.000 0.203 64 G HA3 -0.225 3.736 3.960 0.001 0.000 0.203 64 G C 0.212 175.111 174.900 -0.002 0.000 0.993 64 G CA 0.085 45.180 45.100 -0.008 0.000 0.661 64 G HN 0.580 nan 8.290 nan 0.000 0.518 65 A N 0.181 122.997 122.820 -0.006 0.000 2.366 65 A HA 0.686 5.006 4.320 0.001 0.000 0.249 65 A C 0.931 178.526 177.584 0.018 0.000 1.084 65 A CA 0.788 52.832 52.037 0.013 0.000 0.794 65 A CB 0.413 19.415 19.000 0.004 0.000 1.034 65 A HN 1.227 nan 8.150 nan 0.000 0.491 66 S N 0.848 116.572 115.700 0.040 0.000 2.485 66 S HA 0.359 4.830 4.470 0.001 0.000 0.312 66 S C -0.211 174.429 174.600 0.066 0.000 1.102 66 S CA -0.522 57.703 58.200 0.041 0.000 1.066 66 S CB 0.051 63.275 63.200 0.039 0.000 1.102 66 S HN 0.483 nan 8.310 nan 0.000 0.519 67 V N 3.906 123.834 119.914 0.022 0.000 2.465 67 V HA 0.364 4.485 4.120 0.001 0.000 0.279 67 V C 0.553 176.624 176.094 -0.038 0.000 1.045 67 V CA -0.259 62.039 62.300 -0.002 0.000 0.938 67 V CB 1.423 33.216 31.823 -0.051 0.000 0.986 67 V HN 0.728 nan 8.190 nan 0.000 0.467 68 T N 4.373 118.881 114.554 -0.076 0.000 2.829 68 T HA 0.596 4.947 4.350 0.001 0.000 0.280 68 T C -0.469 173.973 174.700 -0.431 0.000 0.999 68 T CA -0.345 61.599 62.100 -0.260 0.000 0.983 68 T CB 1.765 70.467 68.868 -0.277 0.000 0.968 68 T HN 0.355 nan 8.240 nan 0.000 0.446 69 V N 3.831 123.474 119.914 -0.452 0.000 2.513 69 V HA 0.579 4.700 4.120 0.001 0.000 0.299 69 V C -0.989 174.803 176.094 -0.503 0.000 1.035 69 V CA -0.804 61.258 62.300 -0.397 0.000 0.889 69 V CB 1.174 32.855 31.823 -0.237 0.000 0.988 69 V HN 0.740 nan 8.190 nan 0.000 0.440 70 F N 2.599 122.473 119.950 -0.126 0.000 2.458 70 F HA 0.637 5.165 4.527 0.001 0.000 0.336 70 F C 0.188 175.931 175.800 -0.095 0.000 1.114 70 F CA -0.632 57.309 58.000 -0.098 0.000 0.987 70 F CB 1.581 40.507 39.000 -0.123 0.000 1.130 70 F HN 0.436 nan 8.300 nan 0.000 0.458 71 D N 2.386 122.879 120.400 0.155 0.000 2.753 71 D HA 0.194 4.835 4.640 0.001 0.000 0.224 71 D C -0.119 176.326 176.300 0.240 0.000 1.213 71 D CA -0.341 53.719 54.000 0.100 0.000 0.833 71 D CB 1.955 42.791 40.800 0.061 0.000 1.607 71 D HN 0.287 nan 8.370 nan 0.000 0.463 72 F N 1.214 121.169 119.950 0.007 0.000 2.797 72 F HA 0.279 4.806 4.527 0.001 0.000 0.302 72 F C 0.305 176.139 175.800 0.057 0.000 1.130 72 F CA -0.912 57.110 58.000 0.037 0.000 1.387 72 F CB -0.939 38.088 39.000 0.045 0.000 1.107 72 F HN 0.042 nan 8.300 nan 0.000 0.577 73 S N 1.059 116.972 115.700 0.355 0.000 2.438 73 S HA 0.261 4.732 4.470 0.001 0.000 0.316 73 S C 0.974 175.647 174.600 0.120 0.000 1.084 73 S CA -0.400 57.889 58.200 0.149 0.000 1.107 73 S CB 1.175 64.518 63.200 0.238 0.000 0.981 73 S HN 0.313 nan 8.310 nan 0.000 0.466 74 Q N 3.814 123.658 119.800 0.073 0.000 2.135 74 Q HA -0.061 4.280 4.340 0.001 0.000 0.204 74 Q C 1.140 177.180 176.000 0.066 0.000 0.981 74 Q CA 1.620 57.461 55.803 0.064 0.000 0.856 74 Q CB -0.148 28.615 28.738 0.042 0.000 0.902 74 Q HN 0.778 nan 8.270 nan 0.000 0.425 78 D N 2.126 122.567 120.400 0.068 0.000 2.104 78 D HA -0.124 4.516 4.640 0.001 0.000 0.194 78 D C 1.238 177.588 176.300 0.083 0.000 0.994 78 D CA 1.817 55.853 54.000 0.060 0.000 0.830 78 D CB -0.376 40.453 40.800 0.049 0.000 0.959 78 D HN 0.514 nan 8.370 nan 0.000 0.452 79 D N -0.229 120.241 120.400 0.117 0.000 2.182 79 D HA -0.112 4.528 4.640 0.001 0.000 0.201 79 D C 2.074 178.537 176.300 0.272 0.000 0.986 79 D CA 0.325 54.431 54.000 0.178 0.000 0.847 79 D CB -0.168 40.723 40.800 0.152 0.000 0.942 79 D HN 0.163 nan 8.370 nan 0.000 0.467 80 L N 0.292 121.649 121.223 0.222 0.000 2.162 80 L HA 0.140 4.481 4.340 0.001 0.000 0.205 80 L C 2.084 178.958 176.870 0.007 0.000 1.086 80 L CA 1.177 56.063 54.840 0.078 0.000 0.778 80 L CB -0.506 41.533 42.059 -0.032 0.000 0.928 80 L HN -0.054 nan 8.230 nan 0.000 0.446 81 A N -0.547 122.286 122.820 0.021 0.000 1.948 81 A HA -0.262 4.059 4.320 0.001 0.000 0.220 81 A C 2.170 179.764 177.584 0.017 0.000 1.177 81 A CA 2.183 54.224 52.037 0.006 0.000 0.636 81 A CB -0.570 18.438 19.000 0.012 0.000 0.815 81 A HN 0.633 nan 8.150 nan 0.000 0.449 82 E N -0.706 119.521 120.200 0.046 0.000 2.076 82 E HA 0.038 4.389 4.350 0.001 0.000 0.190 82 E C 2.339 178.969 176.600 0.051 0.000 0.979 82 E CA 0.647 57.076 56.400 0.049 0.000 0.807 82 E CB -0.260 29.476 29.700 0.061 0.000 0.761 82 E HN 0.592 nan 8.360 nan 0.000 0.454 83 A N 1.069 123.935 122.820 0.077 0.000 2.024 83 A HA -0.129 4.192 4.320 0.001 0.000 0.220 83 A C 1.694 179.269 177.584 -0.015 0.000 1.164 83 A CA 1.111 53.182 52.037 0.056 0.000 0.643 83 A CB -0.258 18.784 19.000 0.071 0.000 0.806 83 A HN 0.164 nan 8.150 nan 0.000 0.451 84 L N -1.806 119.395 121.223 -0.036 0.000 3.255 84 L HA 0.341 4.682 4.340 0.001 0.000 0.293 84 L C 1.794 178.645 176.870 -0.032 0.000 1.302 84 L CA 0.149 54.957 54.840 -0.053 0.000 0.977 84 L CB 0.186 42.187 42.059 -0.096 0.000 1.390 84 L HN 0.248 nan 8.230 nan 0.000 0.588 85 A N 1.065 123.878 122.820 -0.013 0.000 1.908 85 A HA -0.234 4.086 4.320 0.001 0.000 0.218 85 A C 1.753 179.330 177.584 -0.010 0.000 1.181 85 A CA 2.239 54.272 52.037 -0.007 0.000 0.627 85 A CB -0.343 18.659 19.000 0.004 0.000 0.818 85 A HN 0.650 nan 8.150 nan 0.000 0.445 86 D N -1.669 118.726 120.400 -0.009 0.000 2.324 86 D HA 0.176 4.817 4.640 0.001 0.000 0.235 86 D C 0.667 176.958 176.300 -0.014 0.000 1.095 86 D CA 0.055 54.050 54.000 -0.009 0.000 0.871 86 D CB -0.111 40.686 40.800 -0.004 0.000 0.906 86 D HN 0.197 nan 8.370 nan 0.000 0.522 87 R N -0.858 119.629 120.500 -0.022 0.000 2.787 87 R HA 0.531 4.871 4.340 0.001 0.000 0.271 87 R C -1.101 175.182 176.300 -0.029 0.000 0.993 87 R CA -0.677 55.406 56.100 -0.028 0.000 0.993 87 R CB 1.551 31.826 30.300 -0.042 0.000 1.155 87 R HN 0.025 nan 8.270 nan 0.000 0.486 88 C N 3.097 122.380 119.300 -0.028 0.000 2.136 88 C HA 0.491 4.952 4.460 0.001 0.000 0.381 88 C C -0.714 174.256 174.990 -0.033 0.000 1.039 88 C CA -0.668 58.334 59.018 -0.025 0.000 1.491 88 C CB -0.908 26.822 27.740 -0.017 0.000 1.663 88 C HN 0.329 nan 8.230 nan 0.000 0.470 89 V N 2.328 122.216 119.914 -0.043 0.000 2.604 89 V HA 0.465 4.585 4.120 0.001 0.000 0.305 89 V C 0.237 176.293 176.094 -0.064 0.000 1.043 89 V CA -0.300 61.964 62.300 -0.061 0.000 0.888 89 V CB 2.017 33.790 31.823 -0.083 0.000 0.995 89 V HN 0.611 nan 8.190 nan 0.000 0.429 90 T N 5.873 120.382 114.554 -0.076 0.000 2.749 90 T HA 0.596 4.947 4.350 0.001 0.000 0.295 90 T C -0.137 174.474 174.700 -0.148 0.000 0.936 90 T CA 0.204 62.251 62.100 -0.088 0.000 1.060 90 T CB 0.172 68.999 68.868 -0.069 0.000 0.904 90 T HN 0.443 nan 8.240 nan 0.000 0.500 91 I N 4.007 124.510 120.570 -0.112 0.000 2.390 91 I HA 0.325 4.495 4.170 0.001 0.000 0.283 91 I C -0.451 175.626 176.117 -0.067 0.000 1.016 91 I CA -0.767 60.461 61.300 -0.120 0.000 1.151 91 I CB 1.197 39.151 38.000 -0.075 0.000 1.293 91 I HN 0.433 nan 8.210 nan 0.000 0.458 92 D N 5.350 125.703 120.400 -0.079 0.000 2.252 92 D HA 0.407 5.048 4.640 0.001 0.000 0.245 92 D C -0.628 175.774 176.300 0.170 0.000 1.009 92 D CA -0.496 53.547 54.000 0.072 0.000 0.870 92 D CB 2.910 43.819 40.800 0.182 0.000 1.251 92 D HN 0.187 nan 8.370 nan 0.000 0.460 93 L N 2.566 123.884 121.223 0.158 0.000 2.278 93 L HA 0.518 4.858 4.340 0.001 0.000 0.287 93 L C -1.030 175.947 176.870 0.179 0.000 1.072 93 L CA 0.068 55.005 54.840 0.161 0.000 0.819 93 L CB 0.106 42.233 42.059 0.112 0.000 1.176 93 L HN 0.351 nan 8.230 nan 0.000 0.435 94 L N 3.971 125.307 121.223 0.187 0.000 2.653 94 L HA 0.499 4.840 4.340 0.001 0.000 0.257 94 L C -1.912 175.004 176.870 0.076 0.000 0.969 94 L CA -0.599 54.294 54.840 0.089 0.000 0.869 94 L CB 2.093 44.129 42.059 -0.039 0.000 1.439 94 L HN 0.512 nan 8.230 nan 0.000 0.414 95 D N 3.046 123.470 120.400 0.040 0.000 2.303 95 D HA 0.219 4.860 4.640 0.001 0.000 0.236 95 D C 0.470 176.731 176.300 -0.065 0.000 1.068 95 D CA -0.231 53.803 54.000 0.057 0.000 0.830 95 D CB 1.953 42.841 40.800 0.146 0.000 1.109 95 D HN 0.583 nan 8.370 nan 0.000 0.496 96 I N 3.255 123.761 120.570 -0.107 0.000 2.928 96 I HA -0.108 4.063 4.170 0.001 0.000 0.266 96 I C 1.858 177.883 176.117 -0.155 0.000 1.234 96 I CA 1.138 62.360 61.300 -0.130 0.000 1.483 96 I CB -0.030 37.928 38.000 -0.071 0.000 1.097 96 I HN 0.515 nan 8.210 nan 0.000 0.455 97 T N -1.761 112.687 114.554 -0.177 0.000 3.188 97 T HA 0.620 4.971 4.350 0.001 0.000 0.250 97 T C 0.515 175.143 174.700 -0.119 0.000 1.077 97 T CA 0.109 62.073 62.100 -0.226 0.000 0.967 97 T CB -0.395 68.289 68.868 -0.307 0.000 1.006 97 T HN 0.203 nan 8.240 nan 0.000 0.552 98 A N 0.619 123.389 122.820 -0.083 0.000 2.387 98 A HA 0.738 5.059 4.320 0.001 0.000 0.303 98 A C -0.515 177.033 177.584 -0.060 0.000 1.145 98 A CA -0.916 51.090 52.037 -0.052 0.000 0.801 98 A CB 1.120 20.108 19.000 -0.020 0.000 1.342 98 A HN 0.258 nan 8.150 nan 0.000 0.440 99 E N 0.827 121.002 120.200 -0.043 0.000 2.417 99 E HA 0.195 4.546 4.350 0.001 0.000 0.261 99 E C -0.211 176.359 176.600 -0.050 0.000 1.000 99 E CA -0.011 56.366 56.400 -0.040 0.000 0.919 99 E CB -0.012 29.674 29.700 -0.023 0.000 0.955 99 E HN 0.336 nan 8.360 nan 0.000 0.455 100 I N 7.020 127.555 120.570 -0.059 0.000 2.618 100 I HA 0.081 4.251 4.170 0.001 0.000 0.284 100 I C -1.692 174.405 176.117 -0.033 0.000 1.146 100 I CA -2.216 59.040 61.300 -0.073 0.000 1.425 100 I CB -0.247 37.710 38.000 -0.072 0.000 1.383 100 I HN 0.499 nan 8.210 nan 0.000 0.562 101 P HA 0.015 nan 4.420 nan 0.000 0.264 101 P C 0.638 177.951 177.300 0.021 0.000 1.179 101 P CA 0.056 63.154 63.100 -0.003 0.000 0.763 101 P CB 0.507 32.205 31.700 -0.003 0.000 0.806 102 K N 2.251 122.667 120.400 0.027 0.000 2.063 102 K HA -0.183 4.138 4.320 0.001 0.000 0.208 102 K C 1.625 178.268 176.600 0.071 0.000 1.048 102 K CA 1.425 57.740 56.287 0.047 0.000 0.928 102 K CB -0.105 32.417 32.500 0.037 0.000 0.713 102 K HN 0.594 nan 8.250 nan 0.000 0.442 103 E N 1.241 121.462 120.200 0.035 0.000 2.418 103 E HA -0.133 4.218 4.350 0.001 0.000 0.197 103 E C 1.707 178.221 176.600 -0.145 0.000 1.026 103 E CA 0.849 57.241 56.400 -0.013 0.000 0.862 103 E CB -0.145 29.532 29.700 -0.038 0.000 0.799 103 E HN 0.375 nan 8.360 nan 0.000 0.518 104 L N 0.737 121.962 121.223 0.003 0.000 2.298 104 L HA 0.232 4.573 4.340 0.001 0.000 0.209 104 L C 1.335 178.415 176.870 0.350 0.000 1.084 104 L CA 0.162 55.068 54.840 0.111 0.000 0.816 104 L CB -0.203 41.952 42.059 0.161 0.000 0.967 104 L HN -0.037 nan 8.230 nan 0.000 0.460 105 A N 0.760 123.735 122.820 0.258 0.000 2.580 105 A HA 0.288 4.609 4.320 0.001 0.000 0.244 105 A C 1.428 179.157 177.584 0.242 0.000 1.045 105 A CA 0.834 53.001 52.037 0.216 0.000 0.761 105 A CB -0.623 18.450 19.000 0.122 0.000 0.962 105 A HN 0.651 nan 8.150 nan 0.000 0.512 106 G N 1.767 110.663 108.800 0.160 0.000 2.143 106 G HA2 -0.237 3.724 3.960 0.001 0.000 0.248 106 G HA3 -0.237 3.724 3.960 0.001 0.000 0.248 106 G C 0.479 175.307 174.900 -0.120 0.000 0.991 106 G CA 0.668 45.778 45.100 0.015 0.000 0.689 106 G HN 1.022 nan 8.290 nan 0.000 0.522 107 H N -1.507 117.544 119.070 -0.031 0.000 2.586 107 H HA 0.308 4.865 4.556 0.001 0.000 0.273 107 H C 0.104 174.994 175.328 -0.731 0.000 0.997 107 H CA 0.428 56.254 56.048 -0.370 0.000 1.177 107 H CB 0.427 29.901 29.762 -0.480 0.000 1.471 107 H HN 0.423 nan 8.280 nan 0.000 0.538 108 F N 0.333 120.352 119.950 0.116 0.000 2.507 108 F HA 0.201 4.728 4.527 0.001 0.000 0.325 108 F C 1.006 176.808 175.800 0.002 0.000 1.116 108 F CA -1.009 57.046 58.000 0.091 0.000 0.930 108 F CB 1.652 40.736 39.000 0.139 0.000 1.146 108 F HN -0.190 nan 8.300 nan 0.000 0.447 109 D N 1.818 122.292 120.400 0.124 0.000 2.178 109 D HA -0.054 4.586 4.640 0.001 0.000 0.202 109 D C -0.182 175.879 176.300 -0.399 0.000 0.974 109 D CA 1.774 55.693 54.000 -0.134 0.000 0.841 109 D CB 0.130 40.900 40.800 -0.051 0.000 0.953 109 D HN 0.187 nan 8.370 nan 0.000 0.478 110 F N -0.754 119.276 119.950 0.134 0.000 2.591 110 F HA 0.368 4.895 4.527 0.001 0.000 0.309 110 F C -0.407 175.436 175.800 0.073 0.000 1.098 110 F CA -1.019 57.028 58.000 0.079 0.000 0.937 110 F CB 2.207 41.243 39.000 0.061 0.000 1.250 110 F HN -0.468 nan 8.300 nan 0.000 0.447 111 V N 4.489 124.521 119.914 0.197 0.000 2.487 111 V HA 0.547 4.668 4.120 0.001 0.000 0.298 111 V C -0.570 175.577 176.094 0.089 0.000 1.028 111 V CA -0.655 61.696 62.300 0.086 0.000 0.860 111 V CB 1.857 33.687 31.823 0.011 0.000 0.991 111 V HN 0.531 nan 8.190 nan 0.000 0.427 112 L N 5.295 126.561 121.223 0.072 0.000 2.342 112 L HA 0.748 5.088 4.340 0.001 0.000 0.271 112 L C -0.563 176.328 176.870 0.036 0.000 1.008 112 L CA -0.656 54.244 54.840 0.099 0.000 0.818 112 L CB 2.139 44.226 42.059 0.046 0.000 1.296 112 L HN 0.876 nan 8.230 nan 0.000 0.427 113 N N -0.916 117.848 118.700 0.106 0.000 2.598 113 N HA 0.458 5.199 4.740 0.001 0.000 0.263 113 N C -1.855 173.723 175.510 0.114 0.000 1.254 113 N CA -0.947 52.116 53.050 0.022 0.000 0.863 113 N CB 1.961 40.458 38.487 0.016 0.000 1.586 113 N HN 0.432 nan 8.380 nan 0.000 0.491 114 D N 0.045 120.448 120.400 0.005 0.000 2.420 114 D HA 0.381 5.022 4.640 0.001 0.000 0.255 114 D C -0.635 175.729 176.300 0.107 0.000 1.185 114 D CA -0.340 53.725 54.000 0.107 0.000 0.904 114 D CB 0.538 41.280 40.800 -0.096 0.000 1.102 114 D HN 0.693 nan 8.370 nan 0.000 0.534 115 R N 1.485 122.076 120.500 0.153 0.000 3.758 115 R HA -0.228 4.113 4.340 0.001 0.000 0.299 115 R C 1.174 177.472 176.300 -0.003 0.000 1.182 115 R CA 0.634 56.806 56.100 0.120 0.000 0.809 115 R CB -1.754 28.666 30.300 0.199 0.000 1.249 115 R HN 0.496 nan 8.270 nan 0.000 0.497 116 L N 0.145 121.313 121.223 -0.092 0.000 2.083 116 L HA -0.019 4.322 4.340 0.001 0.000 0.209 116 L C 1.794 178.353 176.870 -0.518 0.000 1.083 116 L CA 1.886 56.546 54.840 -0.301 0.000 0.752 116 L CB -0.163 41.754 42.059 -0.235 0.000 0.899 116 L HN 0.448 nan 8.230 nan 0.000 0.433 117 I N -0.021 120.399 120.570 -0.249 0.000 2.454 117 I HA -0.307 3.863 4.170 0.001 0.000 0.254 117 I C 1.497 177.560 176.117 -0.091 0.000 1.156 117 I CA 1.299 62.482 61.300 -0.196 0.000 1.433 117 I CB -0.424 37.515 38.000 -0.101 0.000 1.082 117 I HN 0.425 nan 8.210 nan 0.000 0.432 118 N N 0.486 119.197 118.700 0.017 0.000 2.520 118 N HA -0.090 4.650 4.740 0.001 0.000 0.185 118 N C 1.132 176.734 175.510 0.154 0.000 1.068 118 N CA 0.488 53.682 53.050 0.241 0.000 0.911 118 N CB 0.092 38.789 38.487 0.350 0.000 0.961 118 N HN 0.085 nan 8.380 nan 0.000 0.446 119 R N 0.001 120.418 120.500 -0.138 0.000 2.426 119 R HA 0.216 4.557 4.340 0.001 0.000 0.263 119 R C -0.770 175.524 176.300 -0.009 0.000 0.961 119 R CA -0.109 55.930 56.100 -0.102 0.000 1.086 119 R CB -0.400 29.756 30.300 -0.241 0.000 1.186 119 R HN 0.095 nan 8.270 nan 0.000 0.537 120 F N -0.288 119.791 119.950 0.216 0.000 2.579 120 F HA 0.351 4.879 4.527 0.001 0.000 0.324 120 F C 1.080 177.007 175.800 0.212 0.000 1.058 120 F CA -1.800 56.311 58.000 0.184 0.000 0.944 120 F CB 0.915 40.000 39.000 0.142 0.000 1.245 120 F HN -0.218 nan 8.300 nan 0.000 0.477 121 T N -2.821 111.941 114.554 0.346 0.000 2.899 121 T HA 0.207 4.558 4.350 0.001 0.000 0.284 121 T C 1.098 175.921 174.700 0.205 0.000 1.004 121 T CA -0.286 61.923 62.100 0.183 0.000 1.043 121 T CB 1.022 69.931 68.868 0.068 0.000 1.013 121 T HN 0.593 nan 8.240 nan 0.000 0.518 122 T N 0.784 115.405 114.554 0.111 0.000 2.668 122 T HA -0.275 4.076 4.350 0.001 0.000 0.265 122 T C 1.672 176.389 174.700 0.027 0.000 1.041 122 T CA 2.219 64.388 62.100 0.115 0.000 1.160 122 T CB -0.562 68.290 68.868 -0.027 0.000 0.857 122 T HN 0.902 nan 8.240 nan 0.000 0.455 123 E N 0.851 121.034 120.200 -0.028 0.000 2.051 123 E HA -0.208 4.143 4.350 0.001 0.000 0.192 123 E C 2.134 178.672 176.600 -0.102 0.000 0.991 123 E CA 1.373 57.728 56.400 -0.076 0.000 0.799 123 E CB -0.126 29.537 29.700 -0.063 0.000 0.748 123 E HN 0.618 nan 8.360 nan 0.000 0.449 124 E N 0.234 120.378 120.200 -0.094 0.000 2.077 124 E HA -0.181 4.170 4.350 0.001 0.000 0.193 124 E C 2.074 178.419 176.600 -0.425 0.000 0.989 124 E CA 0.879 57.120 56.400 -0.265 0.000 0.800 124 E CB -0.142 29.411 29.700 -0.245 0.000 0.746 124 E HN 0.398 nan 8.360 nan 0.000 0.452 125 A N 1.651 124.378 122.820 -0.157 0.000 1.865 125 A HA -0.253 4.067 4.320 0.001 0.000 0.217 125 A C 2.051 179.545 177.584 -0.151 0.000 1.191 125 A CA 1.641 53.639 52.037 -0.066 0.000 0.623 125 A CB -0.539 18.537 19.000 0.127 0.000 0.826 125 A HN 0.107 nan 8.150 nan 0.000 0.444 126 R N -0.689 119.725 120.500 -0.144 0.000 2.113 126 R HA -0.197 4.144 4.340 0.001 0.000 0.244 126 R C 2.465 178.679 176.300 -0.143 0.000 1.142 126 R CA 1.976 57.983 56.100 -0.155 0.000 0.953 126 R CB -0.401 29.789 30.300 -0.182 0.000 0.860 126 R HN 0.521 nan 8.270 nan 0.000 0.438 127 R N 0.036 120.429 120.500 -0.178 0.000 2.092 127 R HA -0.037 4.304 4.340 0.001 0.000 0.231 127 R C 2.383 178.575 176.300 -0.181 0.000 1.119 127 R CA 1.198 57.200 56.100 -0.164 0.000 0.970 127 R CB -0.349 29.846 30.300 -0.174 0.000 0.864 127 R HN 0.245 nan 8.270 nan 0.000 0.440 128 A N 1.067 123.718 122.820 -0.282 0.000 1.877 128 A HA -0.174 4.147 4.320 0.001 0.000 0.216 128 A C 2.493 180.050 177.584 -0.046 0.000 1.186 128 A CA 1.462 53.363 52.037 -0.226 0.000 0.620 128 A CB -0.892 17.887 19.000 -0.368 0.000 0.822 128 A HN 0.432 nan 8.150 nan 0.000 0.443 129 C N -0.650 118.639 119.300 -0.018 0.000 2.398 129 C HA -0.148 4.312 4.460 0.001 0.000 0.276 129 C C 2.609 177.644 174.990 0.075 0.000 1.222 129 C CA 1.104 60.167 59.018 0.075 0.000 1.746 129 C CB -1.716 25.991 27.740 -0.055 0.000 2.039 129 C HN 0.634 nan 8.230 nan 0.000 0.470 130 L N 0.658 121.881 121.223 -0.000 0.000 1.990 130 L HA -0.083 4.258 4.340 0.001 0.000 0.213 130 L C 2.001 178.873 176.870 0.003 0.000 1.072 130 L CA 1.387 56.229 54.840 0.003 0.000 0.755 130 L CB -1.428 40.615 42.059 -0.026 0.000 0.889 130 L HN 0.560 nan 8.230 nan 0.000 0.432 134 S N 0.500 116.224 115.700 0.041 0.000 2.382 134 S HA -0.060 4.411 4.470 0.001 0.000 0.228 134 S C 1.828 176.471 174.600 0.073 0.000 1.027 134 S CA 1.583 59.808 58.200 0.041 0.000 0.991 134 S CB -0.091 63.120 63.200 0.018 0.000 0.823 134 S HN 0.307 nan 8.310 nan 0.000 0.469 135 L N 1.275 122.543 121.223 0.075 0.000 2.056 135 L HA -0.040 4.301 4.340 0.001 0.000 0.207 135 L C 2.413 179.433 176.870 0.249 0.000 1.078 135 L CA 1.368 56.313 54.840 0.175 0.000 0.749 135 L CB -0.442 41.656 42.059 0.066 0.000 0.901 135 L HN 0.401 nan 8.230 nan 0.000 0.433 136 V N -3.784 116.209 119.914 0.130 0.000 3.235 136 V HA 0.323 4.444 4.120 0.001 0.000 0.259 136 V C 1.711 177.826 176.094 0.034 0.000 1.133 136 V CA 0.537 62.894 62.300 0.095 0.000 1.128 136 V CB -0.774 31.052 31.823 0.006 0.000 0.757 136 V HN 0.515 nan 8.190 nan 0.000 0.469 137 G N 2.029 110.849 108.800 0.034 0.000 2.793 137 G HA2 -0.451 3.510 3.960 0.001 0.000 0.334 137 G HA3 -0.451 3.510 3.960 0.001 0.000 0.334 137 G C 1.158 176.050 174.900 -0.013 0.000 1.186 137 G CA 1.973 47.076 45.100 0.005 0.000 0.960 137 G HN 1.560 nan 8.290 nan 0.000 0.562 138 S N 1.625 117.303 115.700 -0.037 0.000 2.634 138 S HA 0.561 5.031 4.470 0.001 0.000 0.221 138 S C 1.273 175.823 174.600 -0.084 0.000 0.952 138 S CA 0.819 58.992 58.200 -0.045 0.000 0.930 138 S CB 0.360 63.534 63.200 -0.044 0.000 0.780 138 S HN 1.554 nan 8.310 nan 0.000 0.498 139 G N 0.857 109.592 108.800 -0.107 0.000 2.504 139 G HA2 0.515 4.476 3.960 0.001 0.000 0.257 139 G HA3 0.515 4.476 3.960 0.001 0.000 0.257 139 G C -0.798 173.979 174.900 -0.204 0.000 1.451 139 G CA -0.476 44.501 45.100 -0.205 0.000 1.059 139 G HN 0.325 nan 8.290 nan 0.000 0.550 140 T N -0.196 114.185 114.554 -0.289 0.000 2.841 140 T HA 0.478 4.829 4.350 0.001 0.000 0.285 140 T C -0.514 174.111 174.700 -0.125 0.000 0.991 140 T CA -0.259 61.724 62.100 -0.195 0.000 0.966 140 T CB 1.750 70.523 68.868 -0.159 0.000 0.962 140 T HN 0.299 nan 8.240 nan 0.000 0.438 141 V N 4.446 124.178 119.914 -0.303 0.000 2.481 141 V HA 0.555 4.676 4.120 0.001 0.000 0.286 141 V C 0.122 175.996 176.094 -0.367 0.000 1.042 141 V CA -0.780 61.261 62.300 -0.431 0.000 0.928 141 V CB 1.363 32.605 31.823 -0.969 0.000 0.986 141 V HN 0.717 nan 8.190 nan 0.000 0.462 142 R N 3.089 123.531 120.500 -0.096 0.000 2.483 142 R HA 0.779 5.120 4.340 0.001 0.000 0.303 142 R C -0.850 175.554 176.300 0.172 0.000 0.987 142 R CA -0.378 55.739 56.100 0.030 0.000 0.881 142 R CB 2.103 32.454 30.300 0.085 0.000 1.177 142 R HN 0.803 nan 8.270 nan 0.000 0.451 143 A N 1.739 124.691 122.820 0.220 0.000 2.356 143 A HA 0.583 4.904 4.320 0.001 0.000 0.310 143 A C -0.346 177.412 177.584 0.290 0.000 1.075 143 A CA -0.713 51.498 52.037 0.290 0.000 0.746 143 A CB 1.488 20.674 19.000 0.310 0.000 1.221 143 A HN 0.695 nan 8.150 nan 0.000 0.443 144 S N 0.802 116.686 115.700 0.307 0.000 2.651 144 S HA 0.841 5.312 4.470 0.001 0.000 0.291 144 S C -0.538 174.202 174.600 0.233 0.000 1.141 144 S CA -0.584 57.764 58.200 0.247 0.000 1.027 144 S CB 1.514 64.898 63.200 0.306 0.000 1.043 144 S HN 1.141 nan 8.310 nan 0.000 0.530 145 V N 1.779 121.830 119.914 0.228 0.000 2.668 145 V HA 0.466 4.587 4.120 0.001 0.000 0.304 145 V C -0.511 175.685 176.094 0.170 0.000 1.071 145 V CA -1.011 61.399 62.300 0.184 0.000 0.894 145 V CB 1.821 33.728 31.823 0.141 0.000 1.008 145 V HN 1.081 nan 8.190 nan 0.000 0.425 146 K N 5.517 126.009 120.400 0.153 0.000 2.379 146 K HA 0.514 4.835 4.320 0.001 0.000 0.284 146 K C -0.961 175.690 176.600 0.086 0.000 1.044 146 K CA 0.251 56.579 56.287 0.069 0.000 0.974 146 K CB 0.327 32.806 32.500 -0.036 0.000 0.962 146 K HN 0.606 nan 8.250 nan 0.000 0.474 147 L N 3.831 125.088 121.223 0.057 0.000 2.344 147 L HA 0.702 5.043 4.340 0.001 0.000 0.272 147 L C 0.842 177.716 176.870 0.007 0.000 1.035 147 L CA -0.234 54.654 54.840 0.080 0.000 0.807 147 L CB 1.306 43.422 42.059 0.094 0.000 1.237 147 L HN 1.030 nan 8.230 nan 0.000 0.442 148 G N 0.590 109.380 108.800 -0.016 0.000 2.681 148 G HA2 -0.205 3.756 3.960 0.001 0.000 0.220 148 G HA3 -0.205 3.756 3.960 0.001 0.000 0.220 148 G C -0.836 174.017 174.900 -0.078 0.000 1.353 148 G CA -0.742 44.294 45.100 -0.106 0.000 0.872 148 G HN 0.295 nan 8.290 nan 0.000 0.557 149 F N -0.077 119.959 119.950 0.144 0.000 2.370 149 F HA 0.692 5.220 4.527 0.001 0.000 0.324 149 F C 1.005 176.901 175.800 0.161 0.000 1.116 149 F CA -0.333 57.802 58.000 0.225 0.000 1.123 149 F CB 0.579 39.698 39.000 0.198 0.000 1.238 149 F HN 0.464 nan 8.300 nan 0.000 0.536 150 Y N 0.438 120.940 120.300 0.336 0.000 2.334 150 Y HA 0.117 4.668 4.550 0.001 0.000 0.325 150 Y C 1.341 177.316 175.900 0.124 0.000 1.308 150 Y CA -0.666 57.553 58.100 0.199 0.000 1.389 150 Y CB 0.492 39.058 38.460 0.176 0.000 1.328 150 Y HN 0.505 nan 8.280 nan 0.000 0.532 151 D N 0.550 121.107 120.400 0.262 0.000 2.123 151 D HA -0.211 4.429 4.640 0.001 0.000 0.196 151 D C 2.010 178.345 176.300 0.057 0.000 0.992 151 D CA 1.438 55.513 54.000 0.126 0.000 0.833 151 D CB -0.200 40.662 40.800 0.103 0.000 0.954 151 D HN 0.623 nan 8.370 nan 0.000 0.455 152 I N 0.823 121.439 120.570 0.077 0.000 2.286 152 I HA -0.270 3.901 4.170 0.001 0.000 0.248 152 I C 1.202 177.236 176.117 -0.138 0.000 1.115 152 I CA 1.444 62.710 61.300 -0.056 0.000 1.392 152 I CB 0.103 38.040 38.000 -0.106 0.000 1.065 152 I HN -0.170 nan 8.210 nan 0.000 0.418 153 D N 0.923 121.260 120.400 -0.105 0.000 2.123 153 D HA -0.208 4.433 4.640 0.001 0.000 0.196 153 D C 2.250 178.390 176.300 -0.268 0.000 0.992 153 D CA 1.507 55.344 54.000 -0.273 0.000 0.833 153 D CB -0.424 40.333 40.800 -0.071 0.000 0.954 153 D HN 0.392 nan 8.370 nan 0.000 0.455 154 L N 0.615 121.716 121.223 -0.203 0.000 2.012 154 L HA -0.193 4.148 4.340 0.001 0.000 0.210 154 L C 2.420 179.122 176.870 -0.281 0.000 1.073 154 L CA 1.172 55.867 54.840 -0.241 0.000 0.748 154 L CB -0.470 41.508 42.059 -0.136 0.000 0.891 154 L HN -0.072 nan 8.230 nan 0.000 0.431 155 K N -0.045 120.166 120.400 -0.315 0.000 2.009 155 K HA -0.168 4.152 4.320 0.001 0.000 0.210 155 K C 2.115 178.442 176.600 -0.454 0.000 1.049 155 K CA 1.196 57.146 56.287 -0.561 0.000 0.929 155 K CB -0.835 31.356 32.500 -0.514 0.000 0.714 155 K HN 0.099 nan 8.250 nan 0.000 0.440 156 L N 1.409 122.500 121.223 -0.220 0.000 2.137 156 L HA -0.173 4.168 4.340 0.001 0.000 0.213 156 L C 2.183 179.136 176.870 0.138 0.000 1.085 156 L CA 1.457 56.298 54.840 0.001 0.000 0.760 156 L CB -0.494 41.562 42.059 -0.006 0.000 0.893 156 L HN 0.167 nan 8.230 nan 0.000 0.434 157 I N -1.667 118.857 120.570 -0.075 0.000 2.339 157 I HA -0.201 3.970 4.170 0.001 0.000 0.245 157 I C 2.409 178.469 176.117 -0.096 0.000 1.096 157 I CA 0.812 62.021 61.300 -0.153 0.000 1.408 157 I CB -0.181 37.602 38.000 -0.363 0.000 1.092 157 I HN 0.310 nan 8.210 nan 0.000 0.423 158 E N 0.969 121.079 120.200 -0.151 0.000 2.038 158 E HA -0.262 4.089 4.350 0.001 0.000 0.195 158 E C 2.188 178.842 176.600 0.091 0.000 1.000 158 E CA 1.774 58.119 56.400 -0.091 0.000 0.803 158 E CB -0.104 29.468 29.700 -0.214 0.000 0.750 158 E HN 0.386 nan 8.360 nan 0.000 0.448 159 Y N -0.023 120.287 120.300 0.017 0.000 2.421 159 Y HA 0.073 4.624 4.550 0.001 0.000 0.292 159 Y C 2.328 178.276 175.900 0.079 0.000 1.136 159 Y CA 0.885 59.004 58.100 0.032 0.000 1.255 159 Y CB -0.980 37.488 38.460 0.013 0.000 0.991 159 Y HN 0.194 nan 8.280 nan 0.000 0.552 160 G N -0.376 108.591 108.800 0.277 0.000 2.408 160 G HA2 -0.131 3.830 3.960 0.001 0.000 0.215 160 G HA3 -0.131 3.830 3.960 0.001 0.000 0.215 160 G C 1.625 176.606 174.900 0.136 0.000 1.156 160 G CA 0.346 45.616 45.100 0.283 0.000 0.793 160 G HN 0.248 nan 8.290 nan 0.000 0.535 161 E N 0.750 121.001 120.200 0.084 0.000 2.072 161 E HA -0.096 4.255 4.350 0.001 0.000 0.191 161 E C 2.397 179.034 176.600 0.062 0.000 0.985 161 E CA 0.625 57.054 56.400 0.047 0.000 0.801 161 E CB -0.206 29.508 29.700 0.024 0.000 0.750 161 E HN 0.523 nan 8.360 nan 0.000 0.452 162 Q N 0.289 120.144 119.800 0.092 0.000 2.541 162 Q HA -0.035 4.306 4.340 0.001 0.000 0.215 162 Q C 1.040 177.074 176.000 0.057 0.000 0.977 162 Q CA 0.850 56.698 55.803 0.074 0.000 0.934 162 Q CB 0.134 28.927 28.738 0.092 0.000 0.988 162 Q HN 0.134 nan 8.270 nan 0.000 0.521 163 S N -3.277 112.465 115.700 0.070 0.000 2.993 163 S HA 0.269 4.739 4.470 0.001 0.000 0.257 163 S C 0.887 175.523 174.600 0.060 0.000 0.997 163 S CA -0.041 58.194 58.200 0.058 0.000 1.191 163 S CB 0.715 63.953 63.200 0.063 0.000 1.143 163 S HN 0.333 nan 8.310 nan 0.000 0.655 164 G N 2.292 111.124 108.800 0.054 0.000 2.379 164 G HA2 -0.312 3.649 3.960 0.001 0.000 0.297 164 G HA3 -0.312 3.649 3.960 0.001 0.000 0.297 164 G C 0.608 175.538 174.900 0.049 0.000 1.004 164 G CA 1.028 46.151 45.100 0.039 0.000 0.921 164 G HN 1.352 nan 8.290 nan 0.000 0.511 165 T N -3.453 111.153 114.554 0.086 0.000 3.040 165 T HA 0.342 4.693 4.350 0.001 0.000 0.266 165 T C 2.035 176.763 174.700 0.048 0.000 1.005 165 T CA 0.700 62.875 62.100 0.125 0.000 0.906 165 T CB 0.264 69.270 68.868 0.230 0.000 1.082 165 T HN 0.481 nan 8.240 nan 0.000 0.531 166 L N 2.359 123.536 121.223 -0.075 0.000 2.079 166 L HA 0.197 4.537 4.340 0.001 0.000 0.210 166 L C 2.654 179.272 176.870 -0.421 0.000 1.081 166 L CA 1.967 56.562 54.840 -0.408 0.000 0.752 166 L CB -1.051 40.868 42.059 -0.232 0.000 0.896 166 L HN 0.394 nan 8.230 nan 0.000 0.433 167 A N -1.101 121.615 122.820 -0.173 0.000 2.125 167 A HA -0.192 4.129 4.320 0.001 0.000 0.219 167 A C 2.219 179.741 177.584 -0.104 0.000 1.156 167 A CA 1.581 53.543 52.037 -0.126 0.000 0.671 167 A CB -0.523 18.437 19.000 -0.066 0.000 0.794 167 A HN 0.563 nan 8.150 nan 0.000 0.459 168 K N -1.333 119.030 120.400 -0.063 0.000 2.228 168 K HA 0.021 4.342 4.320 0.001 0.000 0.202 168 K C 0.673 177.376 176.600 0.171 0.000 1.051 168 K CA 1.359 57.690 56.287 0.074 0.000 0.960 168 K CB -0.037 32.562 32.500 0.165 0.000 0.743 168 K HN 0.778 nan 8.250 nan 0.000 0.458 169 F N -2.387 117.616 119.950 0.088 0.000 2.880 169 F HA 0.413 4.941 4.527 0.001 0.000 0.328 169 F C -0.504 175.399 175.800 0.171 0.000 1.146 169 F CA -1.279 56.795 58.000 0.123 0.000 1.135 169 F CB 0.366 39.429 39.000 0.106 0.000 1.151 169 F HN -0.253 nan 8.300 nan 0.000 0.523 170 F N 2.296 122.003 119.950 -0.406 0.000 2.653 170 F HA 0.470 4.998 4.527 0.001 0.000 0.327 170 F C -1.531 174.045 175.800 -0.372 0.000 1.195 170 F CA -1.413 56.278 58.000 -0.515 0.000 0.993 170 F CB 1.088 39.624 39.000 -0.773 0.000 1.259 170 F HN -0.006 nan 8.300 nan 0.000 0.478 171 D N 8.272 128.130 120.400 -0.903 0.000 2.412 171 D HA 0.410 5.051 4.640 0.001 0.000 0.224 171 D C -2.139 173.538 176.300 -1.038 0.000 1.093 171 D CA -2.499 51.046 54.000 -0.759 0.000 0.850 171 D CB 2.161 42.708 40.800 -0.422 0.000 1.046 171 D HN 0.233 nan 8.370 nan 0.000 0.507 172 P HA -0.110 nan 4.420 nan 0.000 0.222 172 P C 1.365 178.474 177.300 -0.318 0.000 1.147 172 P CA 0.785 63.546 63.100 -0.566 0.000 0.790 172 P CB 0.190 31.747 31.700 -0.238 0.000 0.780 173 S N -1.468 114.061 115.700 -0.285 0.000 2.419 173 S HA -0.164 4.307 4.470 0.001 0.000 0.233 173 S C 1.625 176.114 174.600 -0.186 0.000 1.016 173 S CA 1.669 59.757 58.200 -0.186 0.000 0.974 173 S CB -0.723 62.382 63.200 -0.159 0.000 0.786 173 S HN 0.010 nan 8.310 nan 0.000 0.492 174 D N 0.328 120.573 120.400 -0.258 0.000 2.489 174 D HA 0.246 4.887 4.640 0.001 0.000 0.231 174 D C -0.270 175.872 176.300 -0.263 0.000 1.114 174 D CA 0.042 53.898 54.000 -0.241 0.000 0.842 174 D CB 0.172 40.825 40.800 -0.245 0.000 1.133 174 D HN 0.375 nan 8.370 nan 0.000 0.506 175 K N 0.263 120.473 120.400 -0.317 0.000 3.150 175 K HA -0.117 4.203 4.320 0.001 0.000 0.267 175 K C -0.715 175.790 176.600 -0.159 0.000 1.028 175 K CA 0.546 56.716 56.287 -0.195 0.000 0.753 175 K CB -2.206 30.321 32.500 0.044 0.000 1.288 175 K HN 0.086 nan 8.250 nan 0.000 0.473 176 T N 0.784 115.119 114.554 -0.366 0.000 2.837 176 T HA 0.539 4.890 4.350 0.001 0.000 0.285 176 T C -0.154 174.444 174.700 -0.169 0.000 0.984 176 T CA -0.287 61.699 62.100 -0.189 0.000 1.049 176 T CB 0.431 69.186 68.868 -0.188 0.000 0.947 176 T HN 0.119 nan 8.240 nan 0.000 0.472 177 F N 1.525 121.482 119.950 0.012 0.000 2.469 177 F HA 0.320 4.848 4.527 0.001 0.000 0.332 177 F C 0.717 176.356 175.800 -0.269 0.000 1.103 177 F CA -0.799 57.161 58.000 -0.066 0.000 0.979 177 F CB 1.346 40.164 39.000 -0.303 0.000 1.137 177 F HN 0.608 nan 8.300 nan 0.000 0.463 178 H N 4.446 123.524 119.070 0.012 0.000 2.683 178 H HA 0.217 4.774 4.556 0.001 0.000 0.270 178 H C 0.309 175.638 175.328 0.002 0.000 1.201 178 H CA -0.585 55.449 56.048 -0.024 0.000 1.277 178 H CB 0.421 30.233 29.762 0.083 0.000 1.400 178 H HN 0.626 nan 8.280 nan 0.000 0.504 179 F N 2.272 122.402 119.950 0.300 0.000 2.161 179 F HA -0.184 4.344 4.527 0.001 0.000 0.300 179 F C 2.631 178.369 175.800 -0.102 0.000 1.089 179 F CA 0.848 58.884 58.000 0.059 0.000 1.282 179 F CB -0.260 38.785 39.000 0.074 0.000 1.010 179 F HN 0.461 nan 8.300 nan 0.000 0.485 180 R N 0.524 121.042 120.500 0.031 0.000 2.073 180 R HA -0.134 4.207 4.340 0.001 0.000 0.234 180 R C 1.860 178.034 176.300 -0.209 0.000 1.134 180 R CA 1.417 57.448 56.100 -0.115 0.000 0.952 180 R CB -0.165 30.047 30.300 -0.147 0.000 0.850 180 R HN 0.075 nan 8.270 nan 0.000 0.433 181 E N -0.113 119.885 120.200 -0.338 0.000 2.516 181 E HA -0.077 4.274 4.350 0.001 0.000 0.199 181 E C 1.127 177.673 176.600 -0.092 0.000 1.069 181 E CA 0.671 56.968 56.400 -0.173 0.000 0.876 181 E CB 0.245 29.873 29.700 -0.120 0.000 0.843 181 E HN 0.396 nan 8.360 nan 0.000 0.530 182 A N 0.475 123.092 122.820 -0.338 0.000 2.208 182 A HA 0.330 4.651 4.320 0.001 0.000 0.209 182 A C 1.518 178.898 177.584 -0.339 0.000 1.161 182 A CA 0.879 52.464 52.037 -0.754 0.000 0.782 182 A CB -0.318 17.872 19.000 -1.350 0.000 0.816 182 A HN 0.269 nan 8.150 nan 0.000 0.477 183 G N 1.121 109.807 108.800 -0.189 0.000 2.611 183 G HA2 -0.448 3.512 3.960 0.001 0.000 0.301 183 G HA3 -0.448 3.512 3.960 0.001 0.000 0.301 183 G C 0.481 175.311 174.900 -0.118 0.000 1.233 183 G CA 0.885 45.917 45.100 -0.113 0.000 0.993 183 G HN 0.807 nan 8.290 nan 0.000 0.553 184 D N 0.353 120.701 120.400 -0.086 0.000 2.349 184 D HA 0.184 4.825 4.640 0.001 0.000 0.215 184 D C 2.312 178.561 176.300 -0.086 0.000 1.016 184 D CA 1.110 55.061 54.000 -0.081 0.000 0.870 184 D CB -0.292 40.471 40.800 -0.062 0.000 0.917 184 D HN 0.452 nan 8.370 nan 0.000 0.524 185 V N 0.724 120.582 119.914 -0.093 0.000 2.380 185 V HA -0.266 3.855 4.120 0.001 0.000 0.251 185 V C 2.448 178.488 176.094 -0.090 0.000 1.063 185 V CA 1.386 63.652 62.300 -0.057 0.000 1.055 185 V CB -0.610 31.181 31.823 -0.053 0.000 0.657 185 V HN 0.225 nan 8.190 nan 0.000 0.455 186 L N 0.821 121.929 121.223 -0.192 0.000 2.012 186 L HA -0.222 4.119 4.340 0.001 0.000 0.210 186 L C 1.968 178.743 176.870 -0.158 0.000 1.073 186 L CA 2.342 57.058 54.840 -0.207 0.000 0.748 186 L CB -0.909 41.020 42.059 -0.216 0.000 0.891 186 L HN 0.371 nan 8.230 nan 0.000 0.431 187 D N -1.046 119.288 120.400 -0.111 0.000 2.144 187 D HA -0.130 4.511 4.640 0.001 0.000 0.200 187 D C 2.179 178.449 176.300 -0.051 0.000 0.978 187 D CA 1.070 55.020 54.000 -0.083 0.000 0.833 187 D CB -0.113 40.648 40.800 -0.066 0.000 0.961 187 D HN 0.345 nan 8.370 nan 0.000 0.470 188 R N 0.415 120.898 120.500 -0.028 0.000 2.148 188 R HA 0.118 4.458 4.340 0.001 0.000 0.223 188 R C 1.928 178.329 176.300 0.168 0.000 1.088 188 R CA 1.036 57.141 56.100 0.009 0.000 0.985 188 R CB -0.117 30.111 30.300 -0.120 0.000 0.880 188 R HN 0.162 nan 8.270 nan 0.000 0.451 189 A N 1.340 124.232 122.820 0.120 0.000 1.984 189 A HA 0.050 4.370 4.320 0.001 0.000 0.214 189 A C 1.089 178.643 177.584 -0.050 0.000 1.173 189 A CA -0.243 51.826 52.037 0.054 0.000 0.673 189 A CB -0.084 18.880 19.000 -0.060 0.000 0.830 189 A HN 0.172 nan 8.150 nan 0.000 0.453 190 L N 1.383 122.545 121.223 -0.102 0.000 2.543 190 L HA 0.237 4.578 4.340 0.001 0.000 0.285 190 L C -0.165 176.682 176.870 -0.039 0.000 1.236 190 L CA 0.365 55.122 54.840 -0.139 0.000 0.871 190 L CB 0.776 42.755 42.059 -0.134 0.000 1.121 190 L HN 0.292 nan 8.230 nan 0.000 0.501 191 V N 2.363 122.276 119.914 -0.001 0.000 2.769 191 V HA 0.573 4.694 4.120 0.001 0.000 0.312 191 V C -2.317 173.829 176.094 0.087 0.000 1.061 191 V CA -2.239 60.088 62.300 0.045 0.000 0.931 191 V CB 1.046 32.902 31.823 0.054 0.000 1.010 191 V HN 0.718 nan 8.190 nan 0.000 0.433 192 P HA 0.122 nan 4.420 nan 0.000 0.259 192 P C -0.444 176.909 177.300 0.088 0.000 1.211 192 P CA 0.575 63.714 63.100 0.065 0.000 0.810 192 P CB -0.350 31.368 31.700 0.030 0.000 0.815 193 H N 3.188 122.276 119.070 0.031 0.000 2.640 193 H HA 0.380 4.936 4.556 0.001 0.000 0.220 193 H C 1.432 176.733 175.328 -0.046 0.000 1.852 193 H CA 0.910 56.967 56.048 0.015 0.000 1.275 193 H CB -0.753 29.038 29.762 0.048 0.000 1.675 193 H HN 0.674 nan 8.280 nan 0.000 0.523 194 G N 1.191 109.953 108.800 -0.063 0.000 2.609 194 G HA2 -0.326 3.634 3.960 0.001 0.000 0.288 194 G HA3 -0.326 3.634 3.960 0.001 0.000 0.288 194 G C 0.471 175.362 174.900 -0.015 0.000 1.211 194 G CA 0.323 45.388 45.100 -0.059 0.000 0.963 194 G HN 0.460 nan 8.290 nan 0.000 0.541 195 L N 0.731 121.945 121.223 -0.014 0.000 3.217 195 L HA 0.434 4.775 4.340 0.001 0.000 0.288 195 L C 0.668 177.521 176.870 -0.029 0.000 1.202 195 L CA -0.313 54.515 54.840 -0.020 0.000 1.027 195 L CB 0.513 42.555 42.059 -0.028 0.000 1.427 195 L HN 0.371 nan 8.230 nan 0.000 0.600 196 I N 2.122 122.673 120.570 -0.031 0.000 2.618 196 I HA -0.061 4.109 4.170 0.001 0.000 0.284 196 I C 0.488 176.580 176.117 -0.040 0.000 1.146 196 I CA -0.033 61.227 61.300 -0.068 0.000 1.425 196 I CB 0.298 38.216 38.000 -0.137 0.000 1.383 196 I HN 0.208 nan 8.210 nan 0.000 0.562 197 D N 6.682 127.052 120.400 -0.049 0.000 2.414 197 D HA -0.035 4.606 4.640 0.001 0.000 0.242 197 D C 0.603 176.894 176.300 -0.015 0.000 1.129 197 D CA -0.409 53.573 54.000 -0.029 0.000 0.885 197 D CB 1.371 42.151 40.800 -0.033 0.000 1.198 197 D HN 0.572 nan 8.370 nan 0.000 0.437 198 K N 1.722 122.120 120.400 -0.003 0.000 2.032 198 K HA -0.126 4.195 4.320 0.001 0.000 0.209 198 K C -0.845 175.761 176.600 0.010 0.000 1.048 198 K CA 1.227 57.520 56.287 0.010 0.000 0.927 198 K CB -0.783 31.719 32.500 0.003 0.000 0.712 198 K HN 0.299 nan 8.250 nan 0.000 0.441 199 P HA -0.105 nan 4.420 nan 0.000 0.216 199 P C 0.962 178.266 177.300 0.007 0.000 1.150 199 P CA 1.451 64.551 63.100 -0.001 0.000 0.837 199 P CB -0.033 31.661 31.700 -0.010 0.000 0.786 200 T N -0.168 114.381 114.554 -0.009 0.000 2.746 200 T HA -0.090 4.261 4.350 0.001 0.000 0.267 200 T C 1.722 176.437 174.700 0.024 0.000 1.039 200 T CA 1.065 63.153 62.100 -0.021 0.000 1.142 200 T CB -0.922 67.902 68.868 -0.073 0.000 0.866 200 T HN 0.051 nan 8.240 nan 0.000 0.444 201 L N 0.466 121.716 121.223 0.046 0.000 2.042 201 L HA -0.104 4.237 4.340 0.001 0.000 0.210 201 L C 2.506 179.554 176.870 0.297 0.000 1.076 201 L CA 1.277 56.240 54.840 0.205 0.000 0.749 201 L CB -0.776 41.403 42.059 0.200 0.000 0.893 201 L HN 0.265 nan 8.230 nan 0.000 0.432 202 L N -0.370 120.937 121.223 0.141 0.000 2.017 202 L HA -0.222 4.119 4.340 0.001 0.000 0.208 202 L C 2.663 179.588 176.870 0.091 0.000 1.073 202 L CA 1.209 56.097 54.840 0.080 0.000 0.745 202 L CB -0.444 41.618 42.059 0.006 0.000 0.894 202 L HN 0.232 nan 8.230 nan 0.000 0.432 203 E N -0.354 119.892 120.200 0.077 0.000 2.106 203 E HA -0.267 4.084 4.350 0.001 0.000 0.192 203 E C 1.877 178.522 176.600 0.076 0.000 0.984 203 E CA 1.144 57.578 56.400 0.057 0.000 0.806 203 E CB -0.341 29.379 29.700 0.033 0.000 0.750 203 E HN 0.420 nan 8.360 nan 0.000 0.458 204 W N 0.011 121.224 121.300 -0.144 0.000 2.338 204 W HA -0.238 4.422 4.660 0.001 0.000 0.304 204 W C 1.573 177.921 176.519 -0.286 0.000 1.212 204 W CA 1.866 59.040 57.345 -0.285 0.000 1.264 204 W CB -0.889 28.334 29.460 -0.394 0.000 1.142 204 W HN 0.160 nan 8.180 nan 0.000 0.512 205 Y N 0.380 120.432 120.300 -0.413 0.000 2.200 205 Y HA -0.144 4.407 4.550 0.001 0.000 0.290 205 Y C 2.757 178.477 175.900 -0.300 0.000 1.137 205 Y CA 2.571 60.270 58.100 -0.669 0.000 1.163 205 Y CB -0.674 37.414 38.460 -0.619 0.000 0.988 205 Y HN -0.142 nan 8.280 nan 0.000 0.518 206 R N -0.276 120.251 120.500 0.045 0.000 2.081 206 R HA -0.123 4.217 4.340 0.001 0.000 0.235 206 R C 2.168 178.517 176.300 0.083 0.000 1.131 206 R CA 1.305 57.461 56.100 0.093 0.000 0.960 206 R CB -0.306 30.023 30.300 0.048 0.000 0.856 206 R HN 0.293 nan 8.270 nan 0.000 0.436 207 R N 0.334 120.841 120.500 0.011 0.000 2.237 207 R HA -0.031 4.310 4.340 0.001 0.000 0.219 207 R C 1.954 178.264 176.300 0.016 0.000 1.080 207 R CA 0.701 56.809 56.100 0.014 0.000 0.995 207 R CB -0.070 30.226 30.300 -0.007 0.000 0.875 207 R HN 0.149 nan 8.270 nan 0.000 0.462 208 R N 0.031 120.496 120.500 -0.058 0.000 2.280 208 R HA -0.000 4.340 4.340 0.001 0.000 0.207 208 R C 1.247 177.671 176.300 0.208 0.000 1.043 208 R CA 0.517 56.616 56.100 -0.002 0.000 1.006 208 R CB 0.009 30.141 30.300 -0.281 0.000 0.885 208 R HN 0.346 nan 8.270 nan 0.000 0.467 209 G N 1.276 110.234 108.800 0.262 0.000 2.591 209 G HA2 -0.391 3.570 3.960 0.001 0.000 0.298 209 G HA3 -0.391 3.570 3.960 0.001 0.000 0.298 209 G C -0.479 174.585 174.900 0.273 0.000 1.195 209 G CA 0.247 45.516 45.100 0.282 0.000 0.989 209 G HN 0.305 nan 8.290 nan 0.000 0.551 210 K N 1.648 122.101 120.400 0.088 0.000 2.213 210 K HA 0.572 4.893 4.320 0.001 0.000 0.270 210 K C -0.429 176.242 176.600 0.119 0.000 1.002 210 K CA -0.101 56.186 56.287 0.001 0.000 0.868 210 K CB 1.469 33.889 32.500 -0.133 0.000 1.093 210 K HN 0.490 nan 8.250 nan 0.000 0.454 211 E N 1.393 121.666 120.200 0.122 0.000 2.234 211 E HA 0.199 4.550 4.350 0.001 0.000 0.266 211 E C -1.094 175.620 176.600 0.190 0.000 0.877 211 E CA -0.680 55.858 56.400 0.231 0.000 0.758 211 E CB 2.170 32.096 29.700 0.377 0.000 1.170 211 E HN 0.421 nan 8.360 nan 0.000 0.415 212 T N 3.154 117.781 114.554 0.122 0.000 2.869 212 T HA 0.284 4.635 4.350 0.001 0.000 0.295 212 T C -0.027 174.620 174.700 -0.088 0.000 0.987 212 T CA -0.736 61.298 62.100 -0.109 0.000 1.109 212 T CB 0.454 69.048 68.868 -0.456 0.000 0.932 212 T HN 0.089 nan 8.240 nan 0.000 0.518 213 R N 1.981 122.459 120.500 -0.036 0.000 2.368 213 R HA 0.497 4.837 4.340 0.001 0.000 0.302 213 R C -0.965 175.193 176.300 -0.237 0.000 1.002 213 R CA -0.636 55.496 56.100 0.054 0.000 0.929 213 R CB 0.245 30.690 30.300 0.241 0.000 1.073 213 R HN 0.533 nan 8.270 nan 0.000 0.464 214 F N 0.796 120.786 119.950 0.066 0.000 2.495 214 F HA 0.311 4.839 4.527 0.001 0.000 0.327 214 F C 0.626 176.418 175.800 -0.013 0.000 1.103 214 F CA -0.698 57.311 58.000 0.015 0.000 0.949 214 F CB 1.693 40.709 39.000 0.027 0.000 1.142 214 F HN 0.243 nan 8.300 nan 0.000 0.457 215 D N 1.050 121.534 120.400 0.141 0.000 2.332 215 D HA 0.074 4.714 4.640 0.001 0.000 0.252 215 D C 0.788 177.165 176.300 0.128 0.000 1.050 215 D CA -0.198 53.854 54.000 0.087 0.000 0.970 215 D CB 1.362 42.175 40.800 0.022 0.000 1.141 215 D HN 0.569 nan 8.370 nan 0.000 0.485 216 D N 0.654 121.128 120.400 0.123 0.000 2.157 216 D HA -0.234 4.406 4.640 0.001 0.000 0.191 216 D C 1.208 177.574 176.300 0.111 0.000 1.004 216 D CA 1.822 55.920 54.000 0.163 0.000 0.854 216 D CB 0.297 41.180 40.800 0.139 0.000 0.936 216 D HN 0.340 nan 8.370 nan 0.000 0.446 217 E N 0.483 120.729 120.200 0.076 0.000 2.118 217 E HA -0.139 4.212 4.350 0.001 0.000 0.195 217 E C 1.863 178.489 176.600 0.043 0.000 0.992 217 E CA 1.422 57.852 56.400 0.051 0.000 0.804 217 E CB -0.262 29.462 29.700 0.040 0.000 0.741 217 E HN 0.481 nan 8.360 nan 0.000 0.458 218 D N 0.170 120.616 120.400 0.077 0.000 2.144 218 D HA -0.088 4.552 4.640 0.001 0.000 0.200 218 D C 2.015 178.377 176.300 0.103 0.000 0.978 218 D CA 0.873 54.952 54.000 0.130 0.000 0.833 218 D CB -0.086 40.845 40.800 0.218 0.000 0.961 218 D HN 0.084 nan 8.370 nan 0.000 0.470 219 V N 1.705 121.604 119.914 -0.024 0.000 2.270 219 V HA -0.241 3.880 4.120 0.001 0.000 0.245 219 V C 2.485 178.378 176.094 -0.334 0.000 1.043 219 V CA 1.569 63.662 62.300 -0.345 0.000 1.014 219 V CB -0.507 30.891 31.823 -0.708 0.000 0.645 219 V HN 0.107 nan 8.190 nan 0.000 0.447 220 R N 0.799 121.179 120.500 -0.201 0.000 2.091 220 R HA -0.157 4.183 4.340 0.001 0.000 0.238 220 R C 2.465 178.706 176.300 -0.097 0.000 1.136 220 R CA 1.561 57.586 56.100 -0.125 0.000 0.959 220 R CB -0.822 29.469 30.300 -0.015 0.000 0.856 220 R HN 0.523 nan 8.270 nan 0.000 0.437 221 A N 1.613 124.405 122.820 -0.046 0.000 1.908 221 A HA -0.194 4.127 4.320 0.001 0.000 0.218 221 A C 2.180 179.758 177.584 -0.010 0.000 1.181 221 A CA 1.337 53.370 52.037 -0.006 0.000 0.627 221 A CB -0.583 18.434 19.000 0.029 0.000 0.818 221 A HN 0.259 nan 8.150 nan 0.000 0.445 222 L N -0.478 120.705 121.223 -0.066 0.000 2.043 222 L HA -0.160 4.180 4.340 0.001 0.000 0.212 222 L C 2.230 179.001 176.870 -0.166 0.000 1.075 222 L CA 1.869 56.636 54.840 -0.121 0.000 0.752 222 L CB -0.266 41.671 42.059 -0.203 0.000 0.891 222 L HN 0.428 nan 8.230 nan 0.000 0.432 223 L N -1.278 119.794 121.223 -0.250 0.000 2.418 223 L HA -0.013 4.328 4.340 0.001 0.000 0.218 223 L C 2.097 178.832 176.870 -0.224 0.000 1.125 223 L CA 0.856 55.498 54.840 -0.331 0.000 0.835 223 L CB -0.403 41.379 42.059 -0.461 0.000 0.953 223 L HN 0.412 nan 8.230 nan 0.000 0.454 224 S N -3.112 112.509 115.700 -0.133 0.000 2.556 224 S HA -0.018 4.452 4.470 0.001 0.000 0.216 224 S C 0.648 175.209 174.600 -0.066 0.000 0.970 224 S CA -0.386 57.748 58.200 -0.109 0.000 0.912 224 S CB -0.445 62.716 63.200 -0.065 0.000 0.790 224 S HN 0.387 nan 8.310 nan 0.000 0.504 225 H N 2.061 121.060 119.070 -0.118 0.000 2.790 225 H HA 0.193 4.750 4.556 0.001 0.000 0.358 225 H C 0.481 175.762 175.328 -0.078 0.000 1.103 225 H CA 0.731 56.729 56.048 -0.084 0.000 1.426 225 H CB 0.573 30.287 29.762 -0.080 0.000 1.424 225 H HN 0.091 nan 8.280 nan 0.000 0.599 226 D N 2.952 123.074 120.400 -0.463 0.000 2.144 226 D HA -0.169 4.472 4.640 0.001 0.000 0.199 226 D C 2.087 178.373 176.300 -0.024 0.000 0.984 226 D CA 1.287 55.158 54.000 -0.215 0.000 0.834 226 D CB -0.024 40.612 40.800 -0.273 0.000 0.955 226 D HN 0.305 nan 8.370 nan 0.000 0.465 227 V N 0.518 120.544 119.914 0.187 0.000 2.255 227 V HA -0.230 3.891 4.120 0.001 0.000 0.247 227 V C 2.443 178.578 176.094 0.068 0.000 1.051 227 V CA 1.235 63.632 62.300 0.161 0.000 1.018 227 V CB -0.436 31.512 31.823 0.208 0.000 0.641 227 V HN 0.142 nan 8.190 nan 0.000 0.445 228 V N 0.480 120.434 119.914 0.067 0.000 2.490 228 V HA -0.214 3.906 4.120 0.001 0.000 0.250 228 V C 1.866 177.938 176.094 -0.036 0.000 1.061 228 V CA 1.969 64.259 62.300 -0.017 0.000 1.064 228 V CB -0.719 31.062 31.823 -0.070 0.000 0.670 228 V HN 0.624 nan 8.190 nan 0.000 0.461 229 N N -0.376 118.300 118.700 -0.038 0.000 2.280 229 N HA 0.149 4.890 4.740 0.001 0.000 0.192 229 N C 1.762 177.267 175.510 -0.008 0.000 1.109 229 N CA 0.806 53.826 53.050 -0.050 0.000 0.855 229 N CB 0.494 38.928 38.487 -0.087 0.000 0.974 229 N HN 0.461 nan 8.380 nan 0.000 0.482 230 A N 1.462 124.280 122.820 -0.003 0.000 1.972 230 A HA -0.101 4.220 4.320 0.001 0.000 0.219 230 A C 1.848 179.440 177.584 0.012 0.000 1.169 230 A CA 1.104 53.144 52.037 0.004 0.000 0.635 230 A CB -0.100 18.902 19.000 0.004 0.000 0.810 230 A HN 0.222 nan 8.150 nan 0.000 0.446 231 R N -0.884 119.625 120.500 0.014 0.000 2.552 231 R HA 0.407 4.748 4.340 0.001 0.000 0.314 231 R C 0.166 176.484 176.300 0.031 0.000 1.041 231 R CA 0.453 56.565 56.100 0.020 0.000 1.076 231 R CB 0.219 30.529 30.300 0.016 0.000 1.290 231 R HN 0.480 nan 8.270 nan 0.000 0.563 232 G N 0.663 109.488 108.800 0.042 0.000 2.306 232 G HA2 -0.134 3.827 3.960 0.001 0.000 0.340 232 G HA3 -0.134 3.827 3.960 0.001 0.000 0.340 232 G C -1.636 173.321 174.900 0.096 0.000 1.630 232 G CA -1.068 44.075 45.100 0.071 0.000 0.937 232 G HN 0.184 nan 8.290 nan 0.000 0.693 233 Y N 1.739 122.046 120.300 0.012 0.000 2.620 233 Y HA 0.410 4.960 4.550 0.001 0.000 0.330 233 Y C 0.419 176.336 175.900 0.028 0.000 1.186 233 Y CA 0.233 58.341 58.100 0.013 0.000 1.467 233 Y CB 0.773 39.239 38.460 0.009 0.000 1.262 233 Y HN 0.446 nan 8.280 nan 0.000 0.550 234 V N 6.769 126.380 119.914 -0.505 0.000 2.370 234 V HA 0.252 4.373 4.120 0.001 0.000 0.283 234 V C -0.129 175.698 176.094 -0.445 0.000 1.023 234 V CA -0.681 61.431 62.300 -0.312 0.000 0.857 234 V CB 1.551 33.259 31.823 -0.192 0.000 0.985 234 V HN 0.861 nan 8.190 nan 0.000 0.443 235 T N 6.228 120.743 114.554 -0.064 0.000 2.799 235 T HA 0.469 4.820 4.350 0.001 0.000 0.286 235 T C -0.387 174.382 174.700 0.115 0.000 0.973 235 T CA -0.276 61.865 62.100 0.069 0.000 1.035 235 T CB 1.258 70.250 68.868 0.206 0.000 0.932 235 T HN 0.412 nan 8.240 nan 0.000 0.469 236 L N 3.777 125.054 121.223 0.089 0.000 2.261 236 L HA 0.379 4.720 4.340 0.001 0.000 0.289 236 L C 0.853 177.807 176.870 0.140 0.000 1.059 236 L CA 0.292 55.217 54.840 0.142 0.000 0.816 236 L CB 0.218 42.333 42.059 0.094 0.000 1.191 236 L HN 0.673 nan 8.230 nan 0.000 0.431 237 E N 3.209 123.500 120.200 0.151 0.000 2.127 237 E HA 0.126 4.477 4.350 0.001 0.000 0.191 237 E C -0.231 176.414 176.600 0.076 0.000 0.964 237 E CA 0.605 57.066 56.400 0.103 0.000 0.832 237 E CB 0.386 30.140 29.700 0.089 0.000 0.790 237 E HN 0.539 nan 8.360 nan 0.000 0.465 238 K N -0.137 120.311 120.400 0.079 0.000 2.435 238 K HA 0.702 5.022 4.320 0.001 0.000 0.251 238 K C -1.434 175.163 176.600 -0.006 0.000 0.954 238 K CA -0.786 55.514 56.287 0.020 0.000 0.820 238 K CB 2.465 34.956 32.500 -0.015 0.000 1.292 238 K HN -0.040 nan 8.250 nan 0.000 0.436 239 A N 1.741 124.505 122.820 -0.094 0.000 2.599 239 A HA 0.488 4.809 4.320 0.001 0.000 0.281 239 A C -1.329 176.109 177.584 -0.243 0.000 1.137 239 A CA -0.571 51.303 52.037 -0.273 0.000 0.767 239 A CB 0.709 19.613 19.000 -0.160 0.000 1.266 239 A HN 0.313 nan 8.150 nan 0.000 0.420 240 V N 2.058 121.801 119.914 -0.285 0.000 2.604 240 V HA 0.357 4.477 4.120 0.001 0.000 0.305 240 V C 0.092 176.067 176.094 -0.198 0.000 1.043 240 V CA -0.719 61.465 62.300 -0.193 0.000 0.888 240 V CB 1.957 33.680 31.823 -0.167 0.000 0.995 240 V HN 0.893 nan 8.190 nan 0.000 0.429 241 E N 3.780 123.902 120.200 -0.130 0.000 2.344 241 E HA 0.308 4.659 4.350 0.001 0.000 0.270 241 E C -0.878 175.672 176.600 -0.084 0.000 1.021 241 E CA -0.192 56.150 56.400 -0.098 0.000 0.887 241 E CB 1.066 30.729 29.700 -0.060 0.000 0.997 241 E HN 0.434 nan 8.360 nan 0.000 0.429 242 L N 5.202 126.383 121.223 -0.070 0.000 2.326 242 L HA 0.146 4.487 4.340 0.001 0.000 0.278 242 L C -1.581 175.283 176.870 -0.010 0.000 1.092 242 L CA -1.647 53.170 54.840 -0.039 0.000 0.810 242 L CB 0.842 42.893 42.059 -0.013 0.000 1.153 242 L HN 0.345 nan 8.230 nan 0.000 0.439 243 P HA -0.046 nan 4.420 nan 0.000 0.214 243 P C 0.481 177.790 177.300 0.015 0.000 1.162 243 P CA 0.796 63.899 63.100 0.004 0.000 0.871 243 P CB 0.360 32.063 31.700 0.005 0.000 0.783 244 D N -0.059 120.358 120.400 0.029 0.000 2.106 244 D HA 0.016 4.657 4.640 0.001 0.000 0.203 244 D C 1.017 177.340 176.300 0.039 0.000 0.977 244 D CA 0.683 54.703 54.000 0.034 0.000 0.844 244 D CB -1.258 39.568 40.800 0.044 0.000 1.002 244 D HN 0.021 nan 8.370 nan 0.000 0.461 245 A N 2.461 125.314 122.820 0.055 0.000 2.546 245 A HA 0.255 4.576 4.320 0.001 0.000 0.243 245 A C -2.139 175.466 177.584 0.036 0.000 1.063 245 A CA -0.728 51.345 52.037 0.060 0.000 0.757 245 A CB -0.232 18.821 19.000 0.088 0.000 0.991 245 A HN 0.026 nan 8.150 nan 0.000 0.503 246 P HA 0.180 nan 4.420 nan 0.000 0.282 246 P C -0.436 176.865 177.300 0.002 0.000 1.274 246 P CA -0.126 62.983 63.100 0.014 0.000 0.770 246 P CB 0.138 31.846 31.700 0.013 0.000 0.867 247 N N -0.242 118.460 118.700 0.003 0.000 2.754 247 N HA -0.115 4.626 4.740 0.001 0.000 0.248 247 N C -0.363 175.152 175.510 0.009 0.000 1.093 247 N CA 1.245 54.296 53.050 0.002 0.000 0.699 247 N CB -1.214 37.271 38.487 -0.005 0.000 1.016 247 N HN 0.435 nan 8.380 nan 0.000 0.552 251 Y N 3.390 123.683 120.300 -0.011 0.000 2.331 251 Y HA 0.539 5.089 4.550 0.001 0.000 0.338 251 Y C -0.019 175.962 175.900 0.135 0.000 0.976 251 Y CA -0.237 57.916 58.100 0.088 0.000 1.137 251 Y CB 1.824 40.371 38.460 0.145 0.000 1.172 251 Y HN 0.497 nan 8.280 nan 0.000 0.478 252 Q N 5.192 125.127 119.800 0.225 0.000 2.307 252 Q HA 0.595 4.936 4.340 0.001 0.000 0.262 252 Q C -1.590 174.557 176.000 0.244 0.000 0.961 252 Q CA -0.681 55.198 55.803 0.127 0.000 0.882 252 Q CB 1.002 29.772 28.738 0.053 0.000 1.264 252 Q HN 0.680 nan 8.270 nan 0.000 0.446 253 F N 0.271 120.261 119.950 0.067 0.000 2.685 253 F HA 0.853 5.381 4.527 0.001 0.000 0.315 253 F C -0.913 174.904 175.800 0.027 0.000 1.126 253 F CA -0.872 57.152 58.000 0.039 0.000 0.950 253 F CB 1.367 40.377 39.000 0.018 0.000 1.360 253 F HN 0.487 nan 8.300 nan 0.000 0.469 254 S N 0.553 116.391 115.700 0.229 0.000 2.636 254 S HA 0.668 5.139 4.470 0.001 0.000 0.268 254 S C -1.639 173.041 174.600 0.134 0.000 1.159 254 S CA -1.115 57.145 58.200 0.099 0.000 0.815 254 S CB 2.244 65.465 63.200 0.034 0.000 1.130 254 S HN 1.158 nan 8.310 nan 0.000 0.471 255 R N 1.052 121.605 120.500 0.088 0.000 2.984 255 R HA 0.338 4.679 4.340 0.001 0.000 0.252 255 R C -1.293 175.046 176.300 0.065 0.000 1.842 255 R CA -0.213 55.941 56.100 0.090 0.000 1.389 255 R CB 0.666 31.016 30.300 0.083 0.000 1.454 255 R HN 0.792 nan 8.270 nan 0.000 0.578 256 R N 0.767 121.308 120.500 0.068 0.000 2.532 256 R HA 0.570 4.911 4.340 0.001 0.000 0.272 256 R C 0.318 176.650 176.300 0.053 0.000 1.032 256 R CA -0.164 55.963 56.100 0.044 0.000 1.089 256 R CB 1.309 31.626 30.300 0.029 0.000 1.098 256 R HN 0.521 nan 8.270 nan 0.000 0.526 257 A N 0.000 122.838 122.820 0.031 0.000 2.254 257 A HA 0.000 4.321 4.320 0.001 0.000 0.244 257 A CA 0.000 52.052 52.037 0.025 0.000 0.836 257 A CB 0.000 19.008 19.000 0.013 0.000 0.831 257 A HN 0.000 nan 8.150 nan 0.000 0.486