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 3hi4_1_E DATA FIRST_RESID 1 DATA SEQUENCE STFVAKDGTQ IYFKDWGSGK PVLFSHGWPL DADMWEYQME YLSSRGYRTI DATA SEQUENCE AFDRRGFGRS DQPWTGNDYD TFADDIAQLI EHLDLKEVTL VGFSMGGGDV DATA SEQUENCE ARYIARHGSA RVAGLVLLGA VTPLFGQKPD YPQGVPLDVF ARFKTELLKD DATA SEQUENCE RAQFISDFNA PFYGINKGQV VSQGVQTQTL QIALLASLKA TVDCVTAFAE DATA SEQUENCE TDFRPDMAKI DVPTLVIHGD GDQIVPFETT GKVAAELIKG AELKVYKDAP DATA SEQUENCE HGFAVTHAQQ LNEDLLAFLK R 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 0.000 174.175 174.600 -0.708 0.000 1.055 1 S CA 0.000 57.728 58.200 -0.786 0.000 1.107 1 S CB 0.000 62.421 63.200 -1.298 0.000 0.593 2 T N -0.255 114.177 114.554 -0.205 0.000 2.896 2 T HA 0.907 5.295 4.350 0.063 0.000 0.297 2 T C -0.940 173.973 174.700 0.354 0.000 1.108 2 T CA -0.880 61.275 62.100 0.092 0.000 1.004 2 T CB 1.383 70.283 68.868 0.053 0.000 1.159 2 T HN 0.871 nan 8.240 nan 0.000 0.499 3 F N -0.749 119.278 119.950 0.129 0.000 2.675 3 F HA 0.877 5.440 4.527 0.059 0.000 0.324 3 F C -1.767 174.011 175.800 -0.037 0.000 1.106 3 F CA -1.609 56.320 58.000 -0.119 0.000 0.970 3 F CB 1.092 39.775 39.000 -0.528 0.000 1.385 3 F HN 0.459 nan 8.300 nan 0.000 0.489 4 V N 2.240 122.124 119.914 -0.050 0.000 2.384 4 V HA 0.733 4.891 4.120 0.063 0.000 0.287 4 V C 0.398 176.513 176.094 0.035 0.000 1.020 4 V CA -0.575 61.669 62.300 -0.094 0.000 0.850 4 V CB 0.674 32.502 31.823 0.008 0.000 0.987 4 V HN 1.152 nan 8.190 nan 0.000 0.436 5 A N 3.956 126.737 122.820 -0.064 0.000 2.296 5 A HA 0.381 4.739 4.320 0.063 0.000 0.264 5 A C 1.495 179.134 177.584 0.092 0.000 1.097 5 A CA -0.018 52.081 52.037 0.104 0.000 0.811 5 A CB 0.181 19.217 19.000 0.059 0.000 1.072 5 A HN 0.940 nan 8.150 nan 0.000 0.495 6 K N -0.065 120.398 120.400 0.105 0.000 2.052 6 K HA -0.265 4.093 4.320 0.063 0.000 0.215 6 K C 1.023 177.659 176.600 0.060 0.000 1.053 6 K CA 2.448 58.783 56.287 0.080 0.000 0.934 6 K CB -0.277 32.269 32.500 0.077 0.000 0.717 6 K HN 0.892 nan 8.250 nan 0.000 0.450 7 D N -1.646 118.787 120.400 0.055 0.000 2.352 7 D HA 0.015 4.693 4.640 0.063 0.000 0.232 7 D C 0.931 177.256 176.300 0.041 0.000 1.055 7 D CA 0.918 54.946 54.000 0.047 0.000 0.891 7 D CB 0.141 40.970 40.800 0.048 0.000 0.897 7 D HN 0.524 nan 8.370 nan 0.000 0.529 8 G N -1.025 107.797 108.800 0.035 0.000 2.176 8 G HA2 -0.232 3.766 3.960 0.063 0.000 0.232 8 G HA3 -0.232 3.766 3.960 0.063 0.000 0.232 8 G C 0.269 175.175 174.900 0.009 0.000 0.986 8 G CA 0.096 45.211 45.100 0.025 0.000 0.643 8 G HN 0.418 nan 8.290 nan 0.000 0.522 9 T N 1.604 116.158 114.554 0.001 0.000 2.737 9 T HA 0.435 4.823 4.350 0.063 0.000 0.296 9 T C 0.380 175.029 174.700 -0.085 0.000 0.922 9 T CA 0.196 62.287 62.100 -0.015 0.000 1.079 9 T CB 1.408 70.281 68.868 0.008 0.000 0.892 9 T HN 0.494 nan 8.240 nan 0.000 0.514 10 Q N 3.971 123.728 119.800 -0.071 0.000 2.304 10 Q HA 0.271 4.649 4.340 0.063 0.000 0.260 10 Q C -0.877 175.037 176.000 -0.143 0.000 0.965 10 Q CA -0.383 55.345 55.803 -0.125 0.000 0.898 10 Q CB 0.397 29.108 28.738 -0.044 0.000 1.196 10 Q HN 0.434 nan 8.270 nan 0.000 0.402 11 I N 4.782 125.161 120.570 -0.317 0.000 2.406 11 I HA 0.186 4.393 4.170 0.063 0.000 0.290 11 I C -0.683 175.466 176.117 0.053 0.000 0.999 11 I CA -0.759 60.417 61.300 -0.207 0.000 1.124 11 I CB 0.941 38.585 38.000 -0.593 0.000 1.289 11 I HN 0.701 nan 8.210 nan 0.000 0.441 12 Y N 8.405 128.776 120.300 0.118 0.000 2.299 12 Y HA 0.574 5.149 4.550 0.043 0.000 0.326 12 Y C -0.754 175.362 175.900 0.359 0.000 1.164 12 Y CA -0.368 57.829 58.100 0.161 0.000 1.234 12 Y CB 0.930 39.438 38.460 0.081 0.000 1.219 12 Y HN 0.416 nan 8.280 nan 0.000 0.497 13 F N 2.468 122.109 119.950 -0.515 0.000 2.645 13 F HA 0.678 5.246 4.527 0.069 0.000 0.310 13 F C -1.989 173.501 175.800 -0.517 0.000 1.102 13 F CA -1.640 56.198 58.000 -0.270 0.000 0.952 13 F CB 1.301 40.359 39.000 0.097 0.000 1.326 13 F HN 0.282 nan 8.300 nan 0.000 0.456 14 K N 1.056 121.328 120.400 -0.213 0.000 2.164 14 K HA 0.445 4.803 4.320 0.063 0.000 0.258 14 K C -1.737 174.819 176.600 -0.073 0.000 0.951 14 K CA -0.880 55.209 56.287 -0.331 0.000 0.844 14 K CB 1.813 33.966 32.500 -0.579 0.000 1.099 14 K HN 0.687 nan 8.250 nan 0.000 0.435 15 D N 2.624 123.026 120.400 0.003 0.000 2.473 15 D HA 0.238 4.915 4.640 0.063 0.000 0.253 15 D C -1.468 175.030 176.300 0.329 0.000 1.233 15 D CA -0.414 53.703 54.000 0.196 0.000 0.908 15 D CB 0.603 41.603 40.800 0.334 0.000 1.170 15 D HN 0.307 nan 8.370 nan 0.000 0.558 16 W N 3.238 124.607 121.300 0.116 0.000 2.702 16 W HA 0.661 5.279 4.660 -0.070 0.000 0.331 16 W C 0.823 177.396 176.519 0.090 0.000 1.049 16 W CA -0.588 56.808 57.345 0.085 0.000 1.230 16 W CB 1.312 30.820 29.460 0.079 0.000 1.408 16 W HN 0.680 nan 8.180 nan 0.000 0.492 17 G N 1.339 110.298 108.800 0.266 0.000 2.660 17 G HA2 0.226 4.223 3.960 0.063 0.000 0.215 17 G HA3 0.226 4.223 3.960 0.063 0.000 0.215 17 G C -0.583 174.397 174.900 0.134 0.000 1.345 17 G CA -0.285 44.917 45.100 0.170 0.000 0.877 17 G HN 1.354 nan 8.290 nan 0.000 0.549 18 S N -1.365 114.391 115.700 0.093 0.000 2.565 18 S HA 1.091 5.599 4.470 0.063 0.000 0.269 18 S C 0.324 174.940 174.600 0.026 0.000 1.153 18 S CA 0.666 58.902 58.200 0.060 0.000 0.835 18 S CB 1.569 64.789 63.200 0.034 0.000 1.122 18 S HN 3.247 nan 8.310 nan 0.000 0.462 19 G N 1.000 109.806 108.800 0.011 0.000 2.343 19 G HA2 0.161 4.158 3.960 0.063 0.000 0.562 19 G HA3 0.161 4.158 3.960 0.063 0.000 0.562 19 G C -1.757 173.163 174.900 0.034 0.000 1.269 19 G CA -1.100 43.981 45.100 -0.032 0.000 1.011 19 G HN 0.744 nan 8.290 nan 0.000 0.498 20 K N 1.632 122.065 120.400 0.054 0.000 2.448 20 K HA 0.311 4.668 4.320 0.063 0.000 0.278 20 K C -2.107 174.613 176.600 0.199 0.000 1.009 20 K CA -0.929 55.439 56.287 0.136 0.000 0.995 20 K CB 1.082 33.703 32.500 0.202 0.000 0.917 20 K HN 0.383 nan 8.250 nan 0.000 0.481 21 P HA 0.228 nan 4.420 nan 0.000 0.288 21 P C -0.720 176.591 177.300 0.019 0.000 1.267 21 P CA -0.592 62.555 63.100 0.079 0.000 0.815 21 P CB 1.104 32.820 31.700 0.027 0.000 0.989 22 V N 4.343 124.243 119.914 -0.022 0.000 2.444 22 V HA 0.358 4.516 4.120 0.063 0.000 0.294 22 V C 0.144 176.058 176.094 -0.301 0.000 1.022 22 V CA -0.654 61.511 62.300 -0.225 0.000 0.850 22 V CB 1.663 33.319 31.823 -0.278 0.000 0.992 22 V HN 0.469 nan 8.190 nan 0.000 0.426 23 L N 5.457 126.453 121.223 -0.377 0.000 2.305 23 L HA 0.694 5.071 4.340 0.063 0.000 0.284 23 L C -1.323 175.285 176.870 -0.437 0.000 1.013 23 L CA -0.255 54.429 54.840 -0.260 0.000 0.819 23 L CB 1.129 43.098 42.059 -0.151 0.000 1.227 23 L HN 0.494 nan 8.230 nan 0.000 0.417 24 F N 2.820 122.553 119.950 -0.361 0.000 2.450 24 F HA 0.462 5.038 4.527 0.082 0.000 0.332 24 F C 0.422 175.985 175.800 -0.396 0.000 1.093 24 F CA -0.424 57.122 58.000 -0.757 0.000 1.003 24 F CB 2.096 40.008 39.000 -1.813 0.000 1.151 24 F HN 0.342 nan 8.300 nan 0.000 0.474 25 S N 2.301 118.020 115.700 0.032 0.000 2.707 25 S HA 0.388 4.896 4.470 0.063 0.000 0.312 25 S C -0.762 174.050 174.600 0.353 0.000 1.116 25 S CA -0.788 57.453 58.200 0.067 0.000 1.078 25 S CB -0.265 63.060 63.200 0.209 0.000 0.997 25 S HN 0.728 nan 8.310 nan 0.000 0.477 26 H N 2.546 121.771 119.070 0.260 0.000 2.660 26 H HA 0.695 5.292 4.556 0.070 0.000 0.374 26 H C 0.906 176.287 175.328 0.089 0.000 1.291 26 H CA -0.039 56.118 56.048 0.182 0.000 1.437 26 H CB 0.054 29.743 29.762 -0.122 0.000 1.509 26 H HN 0.609 nan 8.280 nan 0.000 0.614 27 G N -0.853 108.170 108.800 0.371 0.000 2.557 27 G HA2 0.214 4.212 3.960 0.063 0.000 0.292 27 G HA3 0.214 4.212 3.960 0.063 0.000 0.292 27 G C -1.336 173.746 174.900 0.303 0.000 1.237 27 G CA -1.139 44.121 45.100 0.266 0.000 0.978 27 G HN 0.794 nan 8.290 nan 0.000 0.498 28 W N 1.002 122.339 121.300 0.062 0.000 2.316 28 W HA 0.572 5.273 4.660 0.069 0.000 0.321 28 W C -1.970 174.604 176.519 0.090 0.000 1.203 28 W CA -2.229 55.135 57.345 0.032 0.000 1.214 28 W CB 1.840 31.396 29.460 0.160 0.000 1.169 28 W HN 0.267 nan 8.180 nan 0.000 0.561 29 P HA 0.205 nan 4.420 nan 0.000 0.201 29 P C -0.660 176.485 177.300 -0.258 0.000 1.874 29 P CA 0.084 62.764 63.100 -0.701 0.000 1.041 29 P CB 0.236 31.144 31.700 -1.320 0.000 1.827 30 L N 0.328 121.411 121.223 -0.235 0.000 2.884 30 L HA 0.652 5.030 4.340 0.063 0.000 0.199 30 L C 0.675 177.176 176.870 -0.614 0.000 1.828 30 L CA -0.616 54.038 54.840 -0.310 0.000 2.124 30 L CB 0.251 42.159 42.059 -0.252 0.000 2.736 30 L HN 0.156 nan 8.230 nan 0.000 0.592 31 D N -2.293 117.601 120.400 -0.844 0.000 2.851 31 D HA 0.199 4.876 4.640 0.063 0.000 0.339 31 D C 0.157 176.072 176.300 -0.642 0.000 1.347 31 D CA 0.014 53.412 54.000 -1.004 0.000 0.888 31 D CB 0.832 41.412 40.800 -0.366 0.000 1.431 31 D HN 0.397 nan 8.370 nan 0.000 0.509 32 A N -0.273 122.406 122.820 -0.235 0.000 2.024 32 A HA -0.153 4.205 4.320 0.063 0.000 0.220 32 A C 1.311 178.853 177.584 -0.071 0.000 1.164 32 A CA 2.034 54.074 52.037 0.004 0.000 0.643 32 A CB -0.904 18.167 19.000 0.118 0.000 0.806 32 A HN 0.515 nan 8.150 nan 0.000 0.451 33 D N -0.115 120.199 120.400 -0.142 0.000 2.309 33 D HA -0.149 4.529 4.640 0.063 0.000 0.212 33 D C 1.876 178.061 176.300 -0.192 0.000 0.968 33 D CA 1.474 55.393 54.000 -0.135 0.000 0.882 33 D CB -0.452 40.281 40.800 -0.112 0.000 0.918 33 D HN 0.811 nan 8.370 nan 0.000 0.503 34 M N -2.678 116.727 119.600 -0.324 0.000 2.549 34 M HA -0.012 4.506 4.480 0.063 0.000 0.260 34 M C 0.896 176.890 176.300 -0.511 0.000 1.076 34 M CA 1.098 56.131 55.300 -0.446 0.000 1.090 34 M CB -0.311 31.910 32.600 -0.631 0.000 1.418 34 M HN -0.038 nan 8.290 nan 0.000 0.486 35 W N 1.676 122.825 121.300 -0.252 0.000 3.132 35 W HA 0.194 4.883 4.660 0.047 0.000 0.364 35 W C 1.823 178.126 176.519 -0.359 0.000 1.129 35 W CA -0.228 56.874 57.345 -0.405 0.000 1.815 35 W CB 0.227 29.275 29.460 -0.687 0.000 1.099 35 W HN 0.415 nan 8.180 nan 0.000 0.605 36 E N -0.253 119.897 120.200 -0.084 0.000 2.160 36 E HA -0.256 4.132 4.350 0.063 0.000 0.195 36 E C 1.048 177.588 176.600 -0.100 0.000 0.991 36 E CA 1.347 57.675 56.400 -0.120 0.000 0.810 36 E CB -0.764 28.824 29.700 -0.187 0.000 0.742 36 E HN 0.385 nan 8.360 nan 0.000 0.466 37 Y N 0.999 121.343 120.300 0.074 0.000 2.365 37 Y HA -0.007 4.627 4.550 0.140 0.000 0.293 37 Y C 2.340 178.320 175.900 0.135 0.000 1.119 37 Y CA 0.931 59.095 58.100 0.106 0.000 1.203 37 Y CB 0.032 38.523 38.460 0.051 0.000 1.026 37 Y HN -0.007 nan 8.280 nan 0.000 0.549 38 Q N -0.320 119.603 119.800 0.205 0.000 2.167 38 Q HA -0.115 4.262 4.340 0.063 0.000 0.202 38 Q C 2.150 178.259 176.000 0.181 0.000 0.970 38 Q CA 1.427 57.329 55.803 0.166 0.000 0.855 38 Q CB -0.293 28.504 28.738 0.098 0.000 0.911 38 Q HN 0.516 nan 8.270 nan 0.000 0.438 39 M N -0.176 119.454 119.600 0.051 0.000 2.099 39 M HA -0.143 4.375 4.480 0.063 0.000 0.262 39 M C 2.102 178.648 176.300 0.410 0.000 1.067 39 M CA 1.320 56.727 55.300 0.178 0.000 1.124 39 M CB -0.262 32.339 32.600 0.002 0.000 1.353 39 M HN 0.171 nan 8.290 nan 0.000 0.410 40 E N 0.207 120.650 120.200 0.405 0.000 2.077 40 E HA -0.228 4.160 4.350 0.063 0.000 0.193 40 E C 1.872 178.639 176.600 0.280 0.000 0.989 40 E CA 1.500 58.081 56.400 0.301 0.000 0.800 40 E CB -0.262 29.550 29.700 0.186 0.000 0.746 40 E HN 0.561 nan 8.360 nan 0.000 0.452 41 Y N 0.893 121.311 120.300 0.197 0.000 2.145 41 Y HA -0.165 4.419 4.550 0.056 0.000 0.286 41 Y C 2.267 178.287 175.900 0.201 0.000 1.145 41 Y CA 1.751 59.960 58.100 0.182 0.000 1.148 41 Y CB -0.134 38.436 38.460 0.182 0.000 0.981 41 Y HN -0.007 nan 8.280 nan 0.000 0.507 42 L N -1.593 119.890 121.223 0.433 0.000 2.162 42 L HA -0.107 4.271 4.340 0.063 0.000 0.205 42 L C 2.357 179.443 176.870 0.360 0.000 1.086 42 L CA 1.007 56.085 54.840 0.397 0.000 0.778 42 L CB -0.488 41.800 42.059 0.382 0.000 0.928 42 L HN 0.028 nan 8.230 nan 0.000 0.446 43 S N -0.799 115.092 115.700 0.319 0.000 2.481 43 S HA -0.075 4.433 4.470 0.063 0.000 0.231 43 S C 2.032 176.714 174.600 0.137 0.000 0.996 43 S CA 0.701 59.058 58.200 0.262 0.000 0.942 43 S CB 0.052 63.442 63.200 0.318 0.000 0.768 43 S HN 0.273 nan 8.310 nan 0.000 0.520 44 S N 0.865 116.617 115.700 0.087 0.000 2.561 44 S HA 0.150 4.658 4.470 0.063 0.000 0.225 44 S C 1.188 175.778 174.600 -0.017 0.000 0.977 44 S CA 0.421 58.625 58.200 0.007 0.000 0.926 44 S CB 0.082 63.261 63.200 -0.035 0.000 0.769 44 S HN 0.373 nan 8.310 nan 0.000 0.533 45 R N -0.108 120.409 120.500 0.028 0.000 2.662 45 R HA 0.292 4.670 4.340 0.063 0.000 0.396 45 R C 0.847 177.154 176.300 0.012 0.000 1.096 45 R CA 0.278 56.389 56.100 0.019 0.000 1.081 45 R CB 0.799 31.102 30.300 0.004 0.000 1.382 45 R HN 0.301 nan 8.270 nan 0.000 0.580 46 G N 0.033 108.803 108.800 -0.049 0.000 2.148 46 G HA2 -0.275 3.723 3.960 0.063 0.000 0.203 46 G HA3 -0.275 3.723 3.960 0.063 0.000 0.203 46 G C -0.460 174.178 174.900 -0.437 0.000 0.993 46 G CA -0.420 44.533 45.100 -0.246 0.000 0.661 46 G HN 0.239 nan 8.290 nan 0.000 0.518 47 Y N -0.341 120.004 120.300 0.075 0.000 2.509 47 Y HA 0.710 5.296 4.550 0.060 0.000 0.341 47 Y C 0.718 176.688 175.900 0.116 0.000 1.038 47 Y CA -1.145 57.010 58.100 0.092 0.000 1.089 47 Y CB 1.246 39.776 38.460 0.116 0.000 1.241 47 Y HN 0.128 nan 8.280 nan 0.000 0.468 48 R N 1.774 122.433 120.500 0.264 0.000 2.202 48 R HA 0.351 4.729 4.340 0.063 0.000 0.334 48 R C -0.932 175.512 176.300 0.240 0.000 1.036 48 R CA -0.288 55.941 56.100 0.216 0.000 0.878 48 R CB 0.329 30.718 30.300 0.147 0.000 1.067 48 R HN 0.848 nan 8.270 nan 0.000 0.457 49 T N 2.378 117.101 114.554 0.282 0.000 2.824 49 T HA 0.558 4.946 4.350 0.063 0.000 0.280 49 T C 0.026 174.829 174.700 0.173 0.000 0.995 49 T CA -0.758 61.508 62.100 0.276 0.000 1.009 49 T CB 1.186 70.277 68.868 0.370 0.000 0.955 49 T HN 0.403 nan 8.240 nan 0.000 0.452 50 I N 1.987 122.653 120.570 0.159 0.000 2.545 50 I HA 0.737 4.945 4.170 0.063 0.000 0.292 50 I C -0.191 176.019 176.117 0.156 0.000 1.040 50 I CA -0.913 60.466 61.300 0.131 0.000 1.068 50 I CB 2.124 40.188 38.000 0.106 0.000 1.251 50 I HN 1.034 nan 8.210 nan 0.000 0.424 51 A N 5.485 128.389 122.820 0.139 0.000 2.517 51 A HA 0.837 5.194 4.320 0.063 0.000 0.297 51 A C -1.145 176.597 177.584 0.262 0.000 1.050 51 A CA -0.498 51.626 52.037 0.145 0.000 0.694 51 A CB 0.958 19.980 19.000 0.037 0.000 1.277 51 A HN 0.602 nan 8.150 nan 0.000 0.400 52 F N -0.038 120.077 119.950 0.274 0.000 2.541 52 F HA 0.845 5.413 4.527 0.068 0.000 0.331 52 F C -0.721 175.315 175.800 0.393 0.000 1.057 52 F CA -1.283 56.917 58.000 0.334 0.000 0.975 52 F CB 1.058 40.227 39.000 0.280 0.000 1.246 52 F HN 0.314 nan 8.300 nan 0.000 0.484 53 D N 1.642 122.352 120.400 0.517 0.000 2.317 53 D HA 0.226 4.904 4.640 0.063 0.000 0.234 53 D C -0.172 176.508 176.300 0.633 0.000 1.112 53 D CA -0.356 53.898 54.000 0.424 0.000 0.840 53 D CB 1.355 42.356 40.800 0.335 0.000 1.078 53 D HN 0.619 nan 8.370 nan 0.000 0.486 54 R N 2.066 122.964 120.500 0.662 0.000 2.698 54 R HA 0.006 4.384 4.340 0.063 0.000 0.266 54 R C 0.386 176.973 176.300 0.478 0.000 1.026 54 R CA -0.481 55.938 56.100 0.532 0.000 1.102 54 R CB 0.628 30.946 30.300 0.031 0.000 0.978 54 R HN 0.468 nan 8.270 nan 0.000 0.436 55 R N 2.408 123.121 120.500 0.354 0.000 2.538 55 R HA 0.016 4.394 4.340 0.063 0.000 0.273 55 R C 0.714 177.203 176.300 0.315 0.000 0.967 55 R CA 0.557 56.827 56.100 0.283 0.000 1.101 55 R CB -0.099 30.359 30.300 0.263 0.000 0.908 55 R HN 0.904 nan 8.270 nan 0.000 0.411 56 G N 1.143 110.019 108.800 0.126 0.000 2.179 56 G HA2 -0.291 3.707 3.960 0.063 0.000 0.260 56 G HA3 -0.291 3.707 3.960 0.063 0.000 0.260 56 G C -0.355 174.210 174.900 -0.559 0.000 0.977 56 G CA 0.250 45.263 45.100 -0.145 0.000 0.641 56 G HN 0.554 nan 8.290 nan 0.000 0.533 57 F N -0.129 119.855 119.950 0.057 0.000 2.577 57 F HA 0.640 5.202 4.527 0.058 0.000 0.318 57 F C 1.244 177.030 175.800 -0.023 0.000 1.065 57 F CA 0.391 58.396 58.000 0.009 0.000 0.929 57 F CB 1.653 40.693 39.000 0.066 0.000 1.237 57 F HN 0.852 nan 8.300 nan 0.000 0.468 58 G N 2.181 111.018 108.800 0.062 0.000 2.583 58 G HA2 -0.337 3.661 3.960 0.063 0.000 0.292 58 G HA3 -0.337 3.661 3.960 0.063 0.000 0.292 58 G C 0.655 175.512 174.900 -0.071 0.000 1.203 58 G CA 0.334 45.413 45.100 -0.035 0.000 0.987 58 G HN 0.697 nan 8.290 nan 0.000 0.554 59 R N 0.675 121.101 120.500 -0.124 0.000 2.334 59 R HA 0.437 4.815 4.340 0.063 0.000 0.220 59 R C 1.034 177.325 176.300 -0.015 0.000 0.917 59 R CA 0.516 56.507 56.100 -0.181 0.000 1.073 59 R CB 0.312 30.268 30.300 -0.573 0.000 1.056 59 R HN 0.311 nan 8.270 nan 0.000 0.506 60 S N 0.733 116.477 115.700 0.073 0.000 2.632 60 S HA 0.096 4.604 4.470 0.063 0.000 0.267 60 S C -0.094 174.535 174.600 0.048 0.000 1.276 60 S CA -0.719 57.546 58.200 0.108 0.000 0.998 60 S CB 0.809 64.116 63.200 0.177 0.000 0.953 60 S HN 0.094 nan 8.310 nan 0.000 0.547 61 D N 1.610 122.031 120.400 0.035 0.000 2.364 61 D HA 0.046 4.724 4.640 0.063 0.000 0.236 61 D C 0.046 176.362 176.300 0.026 0.000 1.221 61 D CA 0.568 54.581 54.000 0.022 0.000 0.891 61 D CB 0.270 41.081 40.800 0.017 0.000 1.190 61 D HN 0.419 nan 8.370 nan 0.000 0.449 62 Q N 0.990 120.801 119.800 0.018 0.000 2.721 62 Q HA 0.285 4.663 4.340 0.063 0.000 0.257 62 Q C -2.119 173.917 176.000 0.059 0.000 1.070 62 Q CA -1.457 54.353 55.803 0.012 0.000 0.910 62 Q CB 1.501 30.232 28.738 -0.012 0.000 1.163 62 Q HN 0.242 nan 8.270 nan 0.000 0.501 63 P HA -0.020 nan 4.420 nan 0.000 0.282 63 P C 0.155 177.546 177.300 0.151 0.000 1.249 63 P CA -0.530 62.639 63.100 0.115 0.000 0.806 63 P CB 1.256 33.013 31.700 0.095 0.000 0.984 64 W N 2.965 124.268 121.300 0.005 0.000 2.402 64 W HA -0.085 4.612 4.660 0.062 0.000 0.286 64 W C -0.084 176.440 176.519 0.007 0.000 1.221 64 W CA 1.560 58.906 57.345 0.002 0.000 1.257 64 W CB 0.160 29.618 29.460 -0.003 0.000 1.120 64 W HN 0.387 nan 8.180 nan 0.000 0.551 65 T N -3.355 111.246 114.554 0.078 0.000 2.950 65 T HA 0.556 4.944 4.350 0.063 0.000 0.288 65 T C 0.756 175.438 174.700 -0.030 0.000 1.035 65 T CA 0.221 62.305 62.100 -0.026 0.000 1.028 65 T CB 1.583 70.490 68.868 0.065 0.000 1.109 65 T HN 0.386 nan 8.240 nan 0.000 0.514 66 G N 1.348 110.101 108.800 -0.079 0.000 2.132 66 G HA2 -0.217 3.781 3.960 0.063 0.000 0.234 66 G HA3 -0.217 3.781 3.960 0.063 0.000 0.234 66 G C 0.053 174.854 174.900 -0.165 0.000 0.989 66 G CA -0.347 44.698 45.100 -0.092 0.000 0.676 66 G HN 0.823 nan 8.290 nan 0.000 0.522 67 N N 1.959 120.562 118.700 -0.163 0.000 3.245 67 N HA 0.390 5.168 4.740 0.063 0.000 0.296 67 N C -0.363 174.862 175.510 -0.476 0.000 1.254 67 N CA 0.989 53.956 53.050 -0.138 0.000 1.190 67 N CB 0.426 38.935 38.487 0.038 0.000 1.460 67 N HN 0.853 nan 8.380 nan 0.000 0.538 68 D N -2.569 117.210 120.400 -1.035 0.000 2.661 68 D HA 0.130 4.808 4.640 0.063 0.000 0.228 68 D C 0.414 176.094 176.300 -1.034 0.000 1.210 68 D CA -0.735 52.791 54.000 -0.790 0.000 0.826 68 D CB 0.366 40.960 40.800 -0.343 0.000 1.542 68 D HN -0.166 nan 8.370 nan 0.000 0.447 69 Y N 0.473 120.567 120.300 -0.344 0.000 2.193 69 Y HA -0.171 4.417 4.550 0.063 0.000 0.285 69 Y C 1.560 177.488 175.900 0.045 0.000 1.166 69 Y CA 1.739 59.857 58.100 0.029 0.000 1.181 69 Y CB -0.260 38.363 38.460 0.271 0.000 0.976 69 Y HN 0.482 nan 8.280 nan 0.000 0.520 70 D N -1.349 119.103 120.400 0.088 0.000 2.117 70 D HA -0.121 4.557 4.640 0.063 0.000 0.198 70 D C 2.149 178.495 176.300 0.077 0.000 0.982 70 D CA 1.793 55.851 54.000 0.096 0.000 0.828 70 D CB -0.567 40.252 40.800 0.033 0.000 0.967 70 D HN 0.271 nan 8.370 nan 0.000 0.464 71 T N 0.916 115.440 114.554 -0.050 0.000 2.737 71 T HA -0.113 4.275 4.350 0.063 0.000 0.265 71 T C 1.717 176.487 174.700 0.117 0.000 1.038 71 T CA 0.654 62.746 62.100 -0.013 0.000 1.144 71 T CB -0.374 68.427 68.868 -0.112 0.000 0.866 71 T HN 0.020 nan 8.240 nan 0.000 0.434 72 F N 2.052 122.053 119.950 0.084 0.000 2.120 72 F HA -0.023 4.545 4.527 0.068 0.000 0.300 72 F C 2.734 178.596 175.800 0.104 0.000 1.095 72 F CA 0.311 58.358 58.000 0.078 0.000 1.249 72 F CB -1.510 37.513 39.000 0.038 0.000 0.995 72 F HN 0.170 nan 8.300 nan 0.000 0.480 73 A N -0.126 122.913 122.820 0.365 0.000 1.930 73 A HA -0.163 4.195 4.320 0.063 0.000 0.217 73 A C 1.958 179.694 177.584 0.253 0.000 1.175 73 A CA 1.926 54.167 52.037 0.341 0.000 0.627 73 A CB -0.786 18.451 19.000 0.394 0.000 0.815 73 A HN 0.276 nan 8.150 nan 0.000 0.443 74 D N 0.204 120.743 120.400 0.232 0.000 2.149 74 D HA -0.086 4.592 4.640 0.063 0.000 0.201 74 D C 1.319 177.650 176.300 0.052 0.000 0.972 74 D CA 1.121 55.224 54.000 0.171 0.000 0.835 74 D CB -0.394 40.531 40.800 0.209 0.000 0.966 74 D HN 0.345 nan 8.370 nan 0.000 0.476 75 D N 0.476 120.926 120.400 0.083 0.000 2.133 75 D HA -0.151 4.527 4.640 0.063 0.000 0.192 75 D C 2.216 178.446 176.300 -0.116 0.000 1.001 75 D CA 0.634 54.674 54.000 0.067 0.000 0.844 75 D CB -0.331 40.506 40.800 0.062 0.000 0.944 75 D HN 0.263 nan 8.370 nan 0.000 0.447 76 I N 0.824 121.251 120.570 -0.237 0.000 2.286 76 I HA -0.251 3.957 4.170 0.063 0.000 0.248 76 I C 2.404 178.214 176.117 -0.511 0.000 1.115 76 I CA 0.966 61.993 61.300 -0.454 0.000 1.392 76 I CB -0.121 37.657 38.000 -0.371 0.000 1.065 76 I HN -0.063 nan 8.210 nan 0.000 0.418 77 A N 0.092 122.685 122.820 -0.379 0.000 1.933 77 A HA -0.248 4.109 4.320 0.063 0.000 0.218 77 A C 2.228 179.617 177.584 -0.325 0.000 1.175 77 A CA 1.486 53.306 52.037 -0.362 0.000 0.628 77 A CB -0.521 18.120 19.000 -0.598 0.000 0.814 77 A HN 0.484 nan 8.150 nan 0.000 0.444 78 Q N -1.141 118.485 119.800 -0.290 0.000 2.119 78 Q HA -0.105 4.273 4.340 0.063 0.000 0.201 78 Q C 2.055 177.603 176.000 -0.754 0.000 0.972 78 Q CA 1.196 56.793 55.803 -0.344 0.000 0.847 78 Q CB -0.325 28.345 28.738 -0.113 0.000 0.903 78 Q HN 0.567 nan 8.270 nan 0.000 0.433 79 L N 0.999 121.645 121.223 -0.962 0.000 2.017 79 L HA -0.166 4.212 4.340 0.063 0.000 0.208 79 L C 1.978 178.450 176.870 -0.664 0.000 1.073 79 L CA 1.654 55.794 54.840 -1.166 0.000 0.745 79 L CB -0.475 41.080 42.059 -0.840 0.000 0.894 79 L HN 0.178 nan 8.230 nan 0.000 0.432 80 I N -0.478 119.788 120.570 -0.507 0.000 2.226 80 I HA -0.295 3.913 4.170 0.063 0.000 0.245 80 I C 2.299 178.268 176.117 -0.248 0.000 1.100 80 I CA 1.527 62.614 61.300 -0.355 0.000 1.374 80 I CB -0.246 37.530 38.000 -0.372 0.000 1.057 80 I HN 0.374 nan 8.210 nan 0.000 0.413 81 E N -0.719 119.342 120.200 -0.230 0.000 2.208 81 E HA -0.254 4.134 4.350 0.063 0.000 0.193 81 E C 1.889 178.410 176.600 -0.131 0.000 0.988 81 E CA 0.795 57.111 56.400 -0.141 0.000 0.828 81 E CB -0.147 29.495 29.700 -0.097 0.000 0.763 81 E HN 0.530 nan 8.360 nan 0.000 0.478 82 H N 0.378 119.260 119.070 -0.314 0.000 2.428 82 H HA 0.032 4.625 4.556 0.062 0.000 0.296 82 H C 1.515 176.732 175.328 -0.185 0.000 1.062 82 H CA 1.156 57.043 56.048 -0.268 0.000 1.350 82 H CB 0.191 29.676 29.762 -0.461 0.000 1.403 82 H HN 0.054 nan 8.280 nan 0.000 0.533 83 L N -0.491 120.603 121.223 -0.215 0.000 2.640 83 L HA 0.105 4.483 4.340 0.063 0.000 0.230 83 L C 0.301 177.093 176.870 -0.129 0.000 1.123 83 L CA 0.330 55.063 54.840 -0.178 0.000 0.900 83 L CB 0.254 42.240 42.059 -0.123 0.000 1.146 83 L HN 0.236 nan 8.230 nan 0.000 0.484 84 D N 1.395 121.719 120.400 -0.128 0.000 2.689 84 D HA -0.192 4.486 4.640 0.063 0.000 0.237 84 D C 0.004 176.265 176.300 -0.065 0.000 1.148 84 D CA 0.547 54.497 54.000 -0.084 0.000 0.656 84 D CB -0.840 39.918 40.800 -0.069 0.000 1.050 84 D HN 0.143 nan 8.370 nan 0.000 0.426 85 L N -0.223 120.952 121.223 -0.080 0.000 2.467 85 L HA 0.296 4.674 4.340 0.063 0.000 0.270 85 L C 1.095 177.945 176.870 -0.034 0.000 1.205 85 L CA 0.417 55.222 54.840 -0.059 0.000 0.828 85 L CB 0.625 42.632 42.059 -0.086 0.000 1.101 85 L HN 0.008 nan 8.230 nan 0.000 0.479 86 K N 0.872 121.262 120.400 -0.017 0.000 2.527 86 K HA 0.257 4.615 4.320 0.063 0.000 0.260 86 K C -0.852 175.752 176.600 0.006 0.000 0.937 86 K CA -0.842 55.444 56.287 -0.000 0.000 0.826 86 K CB 2.014 34.514 32.500 -0.000 0.000 1.359 86 K HN 0.562 nan 8.250 nan 0.000 0.434 87 E N -0.527 119.682 120.200 0.014 0.000 2.360 87 E HA -0.197 4.191 4.350 0.063 0.000 0.238 87 E C -0.416 176.193 176.600 0.015 0.000 1.186 87 E CA 0.283 56.693 56.400 0.017 0.000 0.719 87 E CB -1.419 28.292 29.700 0.018 0.000 1.236 87 E HN 0.246 nan 8.360 nan 0.000 0.386 88 V N 0.943 120.860 119.914 0.004 0.000 2.583 88 V HA 0.166 4.324 4.120 0.063 0.000 0.287 88 V C 0.385 176.468 176.094 -0.018 0.000 1.051 88 V CA 0.356 62.644 62.300 -0.021 0.000 1.010 88 V CB 1.629 33.414 31.823 -0.062 0.000 0.988 88 V HN 0.256 nan 8.190 nan 0.000 0.478 89 T N 8.862 123.389 114.554 -0.045 0.000 2.743 89 T HA 0.451 4.839 4.350 0.063 0.000 0.293 89 T C -0.155 174.453 174.700 -0.153 0.000 0.945 89 T CA -0.109 61.965 62.100 -0.044 0.000 1.030 89 T CB 0.447 69.299 68.868 -0.026 0.000 0.912 89 T HN 0.557 nan 8.240 nan 0.000 0.483 90 L N 3.890 125.048 121.223 -0.108 0.000 2.292 90 L HA 0.567 4.945 4.340 0.063 0.000 0.284 90 L C -0.398 176.341 176.870 -0.218 0.000 1.065 90 L CA -0.838 53.907 54.840 -0.159 0.000 0.806 90 L CB 1.158 43.187 42.059 -0.050 0.000 1.175 90 L HN 0.333 nan 8.230 nan 0.000 0.431 91 V N 2.355 122.050 119.914 -0.364 0.000 2.443 91 V HA 0.641 4.799 4.120 0.063 0.000 0.293 91 V C 0.318 176.318 176.094 -0.157 0.000 1.021 91 V CA -0.517 61.566 62.300 -0.360 0.000 0.848 91 V CB 1.577 32.965 31.823 -0.724 0.000 0.998 91 V HN 0.863 nan 8.190 nan 0.000 0.424 92 G N 3.238 112.056 108.800 0.030 0.000 2.513 92 G HA2 0.663 4.661 3.960 0.063 0.000 0.317 92 G HA3 0.663 4.661 3.960 0.063 0.000 0.317 92 G C -1.618 173.469 174.900 0.311 0.000 1.277 92 G CA -0.497 44.710 45.100 0.179 0.000 0.955 92 G HN 0.483 nan 8.290 nan 0.000 0.484 93 F N 3.225 123.341 119.950 0.276 0.000 2.444 93 F HA 0.635 5.204 4.527 0.069 0.000 0.342 93 F C 0.827 176.610 175.800 -0.027 0.000 1.121 93 F CA 0.115 58.157 58.000 0.070 0.000 0.997 93 F CB 1.713 40.646 39.000 -0.112 0.000 1.130 93 F HN 0.791 nan 8.300 nan 0.000 0.454 94 S N 4.497 119.593 115.700 -1.007 0.000 4.059 94 S HA -0.390 4.118 4.470 0.063 0.000 0.624 94 S C 1.582 175.950 174.600 -0.387 0.000 2.019 94 S CA 2.126 59.839 58.200 -0.812 0.000 4.197 94 S CB -1.375 61.150 63.200 -1.125 0.000 0.215 94 S HN 1.052 nan 8.310 nan 0.000 0.609 95 M N 0.946 120.382 119.600 -0.274 0.000 2.346 95 M HA 0.112 4.630 4.480 0.063 0.000 0.263 95 M C 1.678 178.029 176.300 0.085 0.000 1.064 95 M CA 2.382 57.674 55.300 -0.013 0.000 1.083 95 M CB -0.871 31.832 32.600 0.172 0.000 1.399 95 M HN 0.482 nan 8.290 nan 0.000 0.435 96 G N 0.058 108.846 108.800 -0.019 0.000 2.650 96 G HA2 0.169 4.167 3.960 0.063 0.000 0.214 96 G HA3 0.169 4.167 3.960 0.063 0.000 0.214 96 G C 1.390 176.320 174.900 0.050 0.000 1.136 96 G CA 0.371 45.500 45.100 0.048 0.000 0.789 96 G HN 0.623 nan 8.290 nan 0.000 0.536 97 G N 0.993 109.757 108.800 -0.060 0.000 2.432 97 G HA2 0.023 4.021 3.960 0.063 0.000 0.219 97 G HA3 0.023 4.021 3.960 0.063 0.000 0.219 97 G C 1.659 176.402 174.900 -0.262 0.000 1.135 97 G CA 1.245 46.266 45.100 -0.131 0.000 0.767 97 G HN 0.474 nan 8.290 nan 0.000 0.550 98 G N 1.345 109.925 108.800 -0.365 0.000 2.394 98 G HA2 -0.128 3.870 3.960 0.063 0.000 0.215 98 G HA3 -0.128 3.870 3.960 0.063 0.000 0.215 98 G C 1.452 176.259 174.900 -0.155 0.000 1.165 98 G CA 1.428 45.960 45.100 -0.946 0.000 0.784 98 G HN 0.538 nan 8.290 nan 0.000 0.535 99 D N 1.035 121.674 120.400 0.397 0.000 2.277 99 D HA -0.092 4.586 4.640 0.063 0.000 0.208 99 D C 2.553 179.044 176.300 0.319 0.000 0.962 99 D CA 1.161 55.474 54.000 0.521 0.000 0.865 99 D CB -0.768 40.375 40.800 0.571 0.000 0.939 99 D HN 0.403 nan 8.370 nan 0.000 0.510 100 V N -0.973 119.058 119.914 0.194 0.000 2.379 100 V HA 0.015 4.173 4.120 0.063 0.000 0.245 100 V C 2.579 178.785 176.094 0.186 0.000 1.044 100 V CA 1.344 63.747 62.300 0.172 0.000 1.036 100 V CB -1.253 30.620 31.823 0.083 0.000 0.664 100 V HN 0.233 nan 8.190 nan 0.000 0.453 101 A N 1.078 123.945 122.820 0.078 0.000 1.883 101 A HA -0.223 4.135 4.320 0.063 0.000 0.217 101 A C 2.394 180.072 177.584 0.155 0.000 1.186 101 A CA 2.386 54.464 52.037 0.067 0.000 0.624 101 A CB -0.671 18.299 19.000 -0.050 0.000 0.822 101 A HN 0.557 nan 8.150 nan 0.000 0.444 102 R N -1.503 119.141 120.500 0.239 0.000 2.148 102 R HA -0.109 4.268 4.340 0.063 0.000 0.223 102 R C 1.844 178.300 176.300 0.259 0.000 1.088 102 R CA 1.623 57.892 56.100 0.280 0.000 0.985 102 R CB -0.982 29.565 30.300 0.411 0.000 0.880 102 R HN 0.625 nan 8.270 nan 0.000 0.451 103 Y N 0.570 120.992 120.300 0.202 0.000 2.097 103 Y HA -0.195 4.395 4.550 0.066 0.000 0.282 103 Y C 1.700 177.716 175.900 0.193 0.000 1.152 103 Y CA 2.082 60.302 58.100 0.201 0.000 1.136 103 Y CB -0.414 38.097 38.460 0.086 0.000 0.975 103 Y HN 0.054 nan 8.280 nan 0.000 0.498 104 I N 0.559 121.091 120.570 -0.064 0.000 2.127 104 I HA -0.376 3.832 4.170 0.063 0.000 0.241 104 I C 2.757 178.797 176.117 -0.128 0.000 1.075 104 I CA 1.481 62.685 61.300 -0.160 0.000 1.334 104 I CB -1.014 36.993 38.000 0.011 0.000 1.040 104 I HN 0.372 nan 8.210 nan 0.000 0.405 105 A N 0.653 123.456 122.820 -0.029 0.000 1.948 105 A HA -0.241 4.117 4.320 0.063 0.000 0.220 105 A C 2.384 179.915 177.584 -0.088 0.000 1.177 105 A CA 1.952 53.972 52.037 -0.029 0.000 0.636 105 A CB -0.556 18.459 19.000 0.026 0.000 0.815 105 A HN 0.407 nan 8.150 nan 0.000 0.449 106 R N -2.790 117.641 120.500 -0.115 0.000 2.206 106 R HA 0.140 4.518 4.340 0.063 0.000 0.198 106 R C 1.272 177.268 176.300 -0.506 0.000 0.986 106 R CA 0.795 56.747 56.100 -0.246 0.000 1.029 106 R CB 0.079 30.269 30.300 -0.183 0.000 0.966 106 R HN 0.643 nan 8.270 nan 0.000 0.487 107 H N -1.006 117.884 119.070 -0.300 0.000 3.170 107 H HA 0.257 4.852 4.556 0.065 0.000 0.264 107 H C 0.793 175.942 175.328 -0.298 0.000 1.113 107 H CA 0.668 56.521 56.048 -0.326 0.000 1.194 107 H CB 1.390 30.848 29.762 -0.506 0.000 1.553 107 H HN 0.303 nan 8.280 nan 0.000 0.538 108 G N 1.107 109.778 108.800 -0.216 0.000 2.828 108 G HA2 -0.279 3.719 3.960 0.063 0.000 0.463 108 G HA3 -0.279 3.719 3.960 0.063 0.000 0.463 108 G C 0.580 175.406 174.900 -0.125 0.000 1.394 108 G CA 0.111 45.130 45.100 -0.135 0.000 0.862 108 G HN 0.365 nan 8.290 nan 0.000 0.540 109 S N -0.968 114.707 115.700 -0.042 0.000 2.575 109 S HA 0.582 5.090 4.470 0.063 0.000 0.237 109 S C 2.011 176.632 174.600 0.035 0.000 0.975 109 S CA 0.906 59.112 58.200 0.011 0.000 0.960 109 S CB 0.903 64.116 63.200 0.022 0.000 0.822 109 S HN 2.108 nan 8.310 nan 0.000 0.472 110 A N 2.825 125.661 122.820 0.026 0.000 1.972 110 A HA -0.024 4.334 4.320 0.063 0.000 0.219 110 A C 2.192 179.804 177.584 0.047 0.000 1.169 110 A CA 0.943 52.998 52.037 0.031 0.000 0.635 110 A CB -0.423 18.592 19.000 0.023 0.000 0.810 110 A HN 0.562 nan 8.150 nan 0.000 0.446 111 R N -0.936 119.612 120.500 0.080 0.000 2.320 111 R HA 0.201 4.579 4.340 0.063 0.000 0.211 111 R C -0.746 175.599 176.300 0.074 0.000 0.931 111 R CA -0.021 56.125 56.100 0.077 0.000 1.071 111 R CB 0.138 30.493 30.300 0.092 0.000 1.025 111 R HN 0.304 nan 8.270 nan 0.000 0.495 112 V N 0.066 120.029 119.914 0.083 0.000 2.495 112 V HA 0.341 4.498 4.120 0.063 0.000 0.298 112 V C 0.451 176.577 176.094 0.054 0.000 1.031 112 V CA -0.364 61.985 62.300 0.083 0.000 0.871 112 V CB 1.657 33.557 31.823 0.129 0.000 0.988 112 V HN 0.132 nan 8.190 nan 0.000 0.432 113 A N 3.211 126.056 122.820 0.041 0.000 2.140 113 A HA 0.763 5.121 4.320 0.063 0.000 0.209 113 A C 0.919 178.525 177.584 0.038 0.000 1.181 113 A CA 0.768 52.820 52.037 0.024 0.000 0.824 113 A CB 0.265 19.268 19.000 0.005 0.000 0.879 113 A HN 1.259 nan 8.150 nan 0.000 0.480 114 G N -1.580 107.275 108.800 0.092 0.000 2.506 114 G HA2 0.508 4.505 3.960 0.063 0.000 0.292 114 G HA3 0.508 4.505 3.960 0.063 0.000 0.292 114 G C -2.176 172.842 174.900 0.197 0.000 1.425 114 G CA -0.285 44.942 45.100 0.212 0.000 0.788 114 G HN 0.768 nan 8.290 nan 0.000 0.490 115 L N 0.054 121.398 121.223 0.202 0.000 2.455 115 L HA 0.852 5.230 4.340 0.063 0.000 0.264 115 L C -1.206 175.588 176.870 -0.127 0.000 0.968 115 L CA -0.793 54.068 54.840 0.034 0.000 0.827 115 L CB 2.260 44.342 42.059 0.037 0.000 1.317 115 L HN 0.548 nan 8.230 nan 0.000 0.407 116 V N 5.894 125.697 119.914 -0.185 0.000 2.531 116 V HA 0.532 4.690 4.120 0.063 0.000 0.301 116 V C -0.567 175.454 176.094 -0.122 0.000 1.034 116 V CA -0.483 61.654 62.300 -0.271 0.000 0.865 116 V CB 1.820 33.438 31.823 -0.342 0.000 0.995 116 V HN 0.623 nan 8.190 nan 0.000 0.424 117 L N 6.095 127.267 121.223 -0.085 0.000 2.316 117 L HA 0.589 4.967 4.340 0.063 0.000 0.280 117 L C -0.907 175.986 176.870 0.038 0.000 1.006 117 L CA -0.294 54.532 54.840 -0.022 0.000 0.836 117 L CB 1.440 43.478 42.059 -0.036 0.000 1.221 117 L HN 0.439 nan 8.230 nan 0.000 0.418 118 L N 3.112 124.399 121.223 0.107 0.000 2.287 118 L HA 0.501 4.879 4.340 0.063 0.000 0.287 118 L C 1.181 178.090 176.870 0.066 0.000 1.022 118 L CA -0.728 54.245 54.840 0.221 0.000 0.814 118 L CB 1.562 43.811 42.059 0.316 0.000 1.217 118 L HN 0.822 nan 8.230 nan 0.000 0.420 119 G N 2.567 111.338 108.800 -0.048 0.000 2.450 119 G HA2 -0.214 3.784 3.960 0.063 0.000 0.302 119 G HA3 -0.214 3.784 3.960 0.063 0.000 0.302 119 G C 0.440 175.098 174.900 -0.404 0.000 0.957 119 G CA 0.510 45.239 45.100 -0.617 0.000 1.005 119 G HN 0.891 nan 8.290 nan 0.000 0.514 120 A N -0.875 121.852 122.820 -0.155 0.000 2.322 120 A HA 0.703 5.061 4.320 0.063 0.000 0.269 120 A C 1.680 179.150 177.584 -0.189 0.000 1.094 120 A CA 0.240 52.166 52.037 -0.186 0.000 0.807 120 A CB 1.000 19.926 19.000 -0.123 0.000 1.047 120 A HN 1.545 nan 8.150 nan 0.000 0.487 121 V N -0.314 119.410 119.914 -0.316 0.000 3.217 121 V HA 0.012 4.170 4.120 0.063 0.000 0.264 121 V C 1.050 177.044 176.094 -0.167 0.000 1.135 121 V CA 1.191 63.283 62.300 -0.345 0.000 1.142 121 V CB -2.165 29.483 31.823 -0.291 0.000 0.754 121 V HN 0.915 nan 8.190 nan 0.000 0.484 122 T N -0.364 114.054 114.554 -0.226 0.000 2.932 122 T HA 0.240 4.627 4.350 0.063 0.000 0.312 122 T C -1.190 173.480 174.700 -0.050 0.000 1.071 122 T CA -0.408 61.597 62.100 -0.159 0.000 1.128 122 T CB 0.879 69.612 68.868 -0.225 0.000 0.984 122 T HN 0.377 nan 8.240 nan 0.000 0.549 123 P HA 0.201 nan 4.420 nan 0.000 0.245 123 P C -0.294 177.060 177.300 0.090 0.000 1.199 123 P CA 0.161 63.276 63.100 0.024 0.000 0.807 123 P CB -0.018 31.662 31.700 -0.033 0.000 1.002 124 L N -5.180 116.061 121.223 0.030 0.000 2.724 124 L HA 0.422 4.800 4.340 0.063 0.000 0.258 124 L C -0.078 176.933 176.870 0.234 0.000 0.967 124 L CA -1.534 53.365 54.840 0.098 0.000 0.891 124 L CB -0.539 41.447 42.059 -0.120 0.000 1.456 124 L HN -0.227 nan 8.230 nan 0.000 0.416 125 F N 0.126 120.156 119.950 0.134 0.000 2.387 125 F HA 0.600 5.165 4.527 0.063 0.000 0.278 125 F C 1.417 177.398 175.800 0.300 0.000 1.010 125 F CA 0.305 58.436 58.000 0.218 0.000 1.236 125 F CB 0.923 40.046 39.000 0.204 0.000 1.137 125 F HN 0.774 nan 8.300 nan 0.000 0.604 126 G N 0.929 109.897 108.800 0.281 0.000 2.572 126 G HA2 0.216 4.214 3.960 0.063 0.000 0.261 126 G HA3 0.216 4.214 3.960 0.063 0.000 0.261 126 G C -0.952 174.092 174.900 0.240 0.000 1.197 126 G CA -0.530 44.717 45.100 0.244 0.000 0.870 126 G HN 0.321 nan 8.290 nan 0.000 0.548 127 Q N 0.156 120.075 119.800 0.198 0.000 2.349 127 Q HA 0.155 4.533 4.340 0.063 0.000 0.287 127 Q C -0.140 175.935 176.000 0.125 0.000 1.044 127 Q CA 0.503 56.406 55.803 0.166 0.000 0.918 127 Q CB 0.626 29.420 28.738 0.093 0.000 1.242 127 Q HN 0.239 nan 8.270 nan 0.000 0.405 128 K N 2.523 123.010 120.400 0.146 0.000 2.400 128 K HA 0.287 4.645 4.320 0.063 0.000 0.246 128 K C -2.019 174.632 176.600 0.084 0.000 0.995 128 K CA -2.131 54.208 56.287 0.086 0.000 0.840 128 K CB 1.168 33.706 32.500 0.064 0.000 1.293 128 K HN 0.168 nan 8.250 nan 0.000 0.445 129 P HA -0.207 nan 4.420 nan 0.000 0.216 129 P C 0.466 177.797 177.300 0.051 0.000 1.154 129 P CA 1.548 64.670 63.100 0.036 0.000 0.865 129 P CB 0.175 31.886 31.700 0.019 0.000 0.789 130 D N -2.938 117.504 120.400 0.070 0.000 2.324 130 D HA -0.105 4.573 4.640 0.063 0.000 0.235 130 D C -0.088 176.332 176.300 0.200 0.000 1.095 130 D CA 0.078 54.136 54.000 0.097 0.000 0.871 130 D CB -0.693 40.152 40.800 0.076 0.000 0.906 130 D HN 0.220 nan 8.370 nan 0.000 0.522 131 Y N 0.515 120.817 120.300 0.004 0.000 2.624 131 Y HA 0.242 4.830 4.550 0.063 0.000 0.302 131 Y C -1.994 173.915 175.900 0.016 0.000 0.939 131 Y CA -2.005 56.102 58.100 0.011 0.000 1.116 131 Y CB 1.301 39.774 38.460 0.022 0.000 1.173 131 Y HN -0.146 nan 8.280 nan 0.000 0.631 132 P HA -0.212 nan 4.420 nan 0.000 0.228 132 P C 0.970 178.209 177.300 -0.102 0.000 1.151 132 P CA 1.189 64.269 63.100 -0.033 0.000 0.770 132 P CB 0.295 31.974 31.700 -0.035 0.000 0.786 133 Q N 0.111 119.758 119.800 -0.255 0.000 2.488 133 Q HA 0.040 4.418 4.340 0.063 0.000 0.211 133 Q C 1.070 176.946 176.000 -0.206 0.000 0.967 133 Q CA 0.710 56.341 55.803 -0.286 0.000 0.926 133 Q CB -1.014 27.478 28.738 -0.410 0.000 0.992 133 Q HN 0.055 nan 8.270 nan 0.000 0.506 134 G N 1.168 109.916 108.800 -0.087 0.000 2.570 134 G HA2 0.329 4.327 3.960 0.063 0.000 0.276 134 G HA3 0.329 4.327 3.960 0.063 0.000 0.276 134 G C -0.602 174.378 174.900 0.134 0.000 1.346 134 G CA -0.480 44.745 45.100 0.208 0.000 1.034 134 G HN 0.120 nan 8.290 nan 0.000 0.512 135 V N 1.959 121.982 119.914 0.182 0.000 2.498 135 V HA 0.228 4.385 4.120 0.063 0.000 0.279 135 V C -1.825 174.276 176.094 0.012 0.000 1.048 135 V CA -1.113 61.202 62.300 0.025 0.000 0.967 135 V CB 1.541 33.283 31.823 -0.135 0.000 0.988 135 V HN 0.470 nan 8.190 nan 0.000 0.473 136 P HA 0.133 nan 4.420 nan 0.000 0.268 136 P C 0.990 178.249 177.300 -0.068 0.000 1.204 136 P CA 0.041 63.104 63.100 -0.062 0.000 0.768 136 P CB 0.527 32.168 31.700 -0.099 0.000 0.842 137 L N 2.020 123.265 121.223 0.037 0.000 2.187 137 L HA -0.209 4.169 4.340 0.063 0.000 0.213 137 L C 1.681 178.550 176.870 -0.002 0.000 1.100 137 L CA 1.738 56.645 54.840 0.111 0.000 0.765 137 L CB -0.815 41.285 42.059 0.067 0.000 0.904 137 L HN 0.455 nan 8.230 nan 0.000 0.437 138 D N -0.596 119.754 120.400 -0.083 0.000 2.264 138 D HA -0.135 4.543 4.640 0.063 0.000 0.208 138 D C 1.969 178.122 176.300 -0.246 0.000 0.966 138 D CA 0.683 54.610 54.000 -0.121 0.000 0.864 138 D CB -0.550 40.194 40.800 -0.094 0.000 0.933 138 D HN 0.107 nan 8.370 nan 0.000 0.499 139 V N -0.033 119.640 119.914 -0.401 0.000 2.295 139 V HA -0.239 3.919 4.120 0.063 0.000 0.246 139 V C 2.167 177.667 176.094 -0.989 0.000 1.049 139 V CA 1.545 63.404 62.300 -0.736 0.000 1.024 139 V CB -0.714 30.593 31.823 -0.859 0.000 0.648 139 V HN 0.083 nan 8.190 nan 0.000 0.447 140 F N 0.774 120.443 119.950 -0.467 0.000 2.186 140 F HA -0.022 4.543 4.527 0.062 0.000 0.299 140 F C 2.432 178.107 175.800 -0.209 0.000 1.090 140 F CA 1.038 58.854 58.000 -0.305 0.000 1.307 140 F CB -1.229 37.651 39.000 -0.200 0.000 1.019 140 F HN 0.075 nan 8.300 nan 0.000 0.489 141 A N 0.484 123.287 122.820 -0.028 0.000 1.883 141 A HA -0.220 4.137 4.320 0.063 0.000 0.217 141 A C 2.374 179.932 177.584 -0.043 0.000 1.186 141 A CA 1.822 53.840 52.037 -0.032 0.000 0.624 141 A CB -0.721 18.255 19.000 -0.040 0.000 0.822 141 A HN 0.305 nan 8.150 nan 0.000 0.444 142 R N -1.705 118.726 120.500 -0.116 0.000 2.081 142 R HA -0.098 4.279 4.340 0.063 0.000 0.235 142 R C 1.931 178.292 176.300 0.101 0.000 1.131 142 R CA 1.493 57.563 56.100 -0.049 0.000 0.960 142 R CB -0.501 29.738 30.300 -0.103 0.000 0.856 142 R HN 0.519 nan 8.270 nan 0.000 0.436 143 F N 1.583 121.551 119.950 0.031 0.000 2.091 143 F HA -0.215 4.351 4.527 0.066 0.000 0.299 143 F C 2.192 177.865 175.800 -0.212 0.000 1.103 143 F CA 1.198 59.180 58.000 -0.030 0.000 1.228 143 F CB -0.735 38.277 39.000 0.021 0.000 0.984 143 F HN -0.049 nan 8.300 nan 0.000 0.477 144 K N -0.643 119.807 120.400 0.083 0.000 2.063 144 K HA -0.155 4.203 4.320 0.063 0.000 0.208 144 K C 1.999 178.588 176.600 -0.019 0.000 1.048 144 K CA 1.929 58.207 56.287 -0.015 0.000 0.928 144 K CB -0.631 31.859 32.500 -0.017 0.000 0.713 144 K HN 0.213 nan 8.250 nan 0.000 0.442 145 T N 1.092 115.656 114.554 0.017 0.000 2.821 145 T HA -0.115 4.273 4.350 0.063 0.000 0.267 145 T C 1.596 176.321 174.700 0.042 0.000 1.046 145 T CA 1.295 63.413 62.100 0.029 0.000 1.139 145 T CB -0.057 68.835 68.868 0.040 0.000 0.871 145 T HN 0.310 nan 8.240 nan 0.000 0.454 146 E N 0.516 120.754 120.200 0.064 0.000 2.107 146 E HA 0.051 4.439 4.350 0.063 0.000 0.191 146 E C 2.124 178.733 176.600 0.014 0.000 0.982 146 E CA 0.573 57.042 56.400 0.116 0.000 0.809 146 E CB -0.171 29.725 29.700 0.327 0.000 0.756 146 E HN 0.379 nan 8.360 nan 0.000 0.459 147 L N 0.443 121.550 121.223 -0.193 0.000 2.131 147 L HA -0.176 4.202 4.340 0.063 0.000 0.210 147 L C 1.992 178.841 176.870 -0.034 0.000 1.092 147 L CA 0.844 55.578 54.840 -0.177 0.000 0.759 147 L CB -0.161 41.765 42.059 -0.221 0.000 0.903 147 L HN 0.173 nan 8.230 nan 0.000 0.435 148 L N -1.056 120.159 121.223 -0.013 0.000 2.591 148 L HA -0.043 4.335 4.340 0.063 0.000 0.228 148 L C 2.090 178.979 176.870 0.032 0.000 1.133 148 L CA 0.462 55.311 54.840 0.014 0.000 0.880 148 L CB -0.106 41.964 42.059 0.017 0.000 1.033 148 L HN 0.167 nan 8.230 nan 0.000 0.450 149 K N -0.836 119.590 120.400 0.045 0.000 2.240 149 K HA 0.079 4.437 4.320 0.063 0.000 0.202 149 K C 0.093 176.732 176.600 0.065 0.000 1.053 149 K CA 0.400 56.722 56.287 0.058 0.000 0.973 149 K CB 0.599 33.143 32.500 0.073 0.000 0.924 149 K HN -0.068 nan 8.250 nan 0.000 0.477 150 D N 0.123 120.576 120.400 0.088 0.000 2.411 150 D HA 0.049 4.727 4.640 0.063 0.000 0.239 150 D C 0.203 176.580 176.300 0.129 0.000 1.307 150 D CA -0.157 53.901 54.000 0.096 0.000 0.930 150 D CB 0.675 41.538 40.800 0.106 0.000 1.395 150 D HN 0.109 nan 8.370 nan 0.000 0.536 151 R N 2.016 122.566 120.500 0.084 0.000 2.189 151 R HA 0.124 4.502 4.340 0.063 0.000 0.218 151 R C 1.478 177.849 176.300 0.119 0.000 1.074 151 R CA 1.286 57.443 56.100 0.095 0.000 0.991 151 R CB -0.008 30.304 30.300 0.019 0.000 0.883 151 R HN 0.146 nan 8.270 nan 0.000 0.457 152 A N 1.092 123.960 122.820 0.079 0.000 1.873 152 A HA -0.185 4.173 4.320 0.063 0.000 0.215 152 A C 2.168 179.803 177.584 0.085 0.000 1.186 152 A CA 1.442 53.513 52.037 0.057 0.000 0.616 152 A CB -0.439 18.580 19.000 0.032 0.000 0.823 152 A HN 0.420 nan 8.150 nan 0.000 0.442 153 Q N -1.448 118.416 119.800 0.106 0.000 2.187 153 Q HA -0.022 4.356 4.340 0.063 0.000 0.199 153 Q C 1.608 177.682 176.000 0.124 0.000 0.957 153 Q CA 1.357 57.218 55.803 0.097 0.000 0.857 153 Q CB -0.541 28.250 28.738 0.088 0.000 0.929 153 Q HN 0.591 nan 8.270 nan 0.000 0.453 154 F N 0.014 119.999 119.950 0.059 0.000 2.069 154 F HA -0.193 4.371 4.527 0.061 0.000 0.298 154 F C 1.648 177.502 175.800 0.090 0.000 1.113 154 F CA 1.703 59.751 58.000 0.080 0.000 1.214 154 F CB -0.155 38.893 39.000 0.080 0.000 0.978 154 F HN 0.117 nan 8.300 nan 0.000 0.474 155 I N -0.734 119.987 120.570 0.251 0.000 2.315 155 I HA -0.283 3.925 4.170 0.063 0.000 0.248 155 I C 2.689 178.875 176.117 0.116 0.000 1.117 155 I CA 1.404 62.789 61.300 0.142 0.000 1.404 155 I CB -0.627 37.371 38.000 -0.002 0.000 1.071 155 I HN 0.220 nan 8.210 nan 0.000 0.419 156 S N 0.506 116.249 115.700 0.073 0.000 2.368 156 S HA -0.224 4.283 4.470 0.063 0.000 0.225 156 S C 1.765 176.395 174.600 0.050 0.000 1.030 156 S CA 1.835 60.068 58.200 0.057 0.000 0.999 156 S CB -0.278 62.947 63.200 0.042 0.000 0.844 156 S HN 0.388 nan 8.310 nan 0.000 0.459 157 D N 0.128 120.533 120.400 0.008 0.000 2.224 157 D HA -0.023 4.655 4.640 0.063 0.000 0.205 157 D C 1.476 177.772 176.300 -0.006 0.000 0.965 157 D CA 0.585 54.570 54.000 -0.025 0.000 0.852 157 D CB -0.442 40.301 40.800 -0.093 0.000 0.947 157 D HN 0.562 nan 8.370 nan 0.000 0.494 158 F N 1.746 121.581 119.950 -0.192 0.000 2.269 158 F HA -0.150 4.413 4.527 0.060 0.000 0.301 158 F C 1.853 177.666 175.800 0.021 0.000 1.082 158 F CA 0.757 58.683 58.000 -0.124 0.000 1.360 158 F CB 0.026 38.971 39.000 -0.091 0.000 1.041 158 F HN -0.168 nan 8.300 nan 0.000 0.512 159 N N 0.996 119.740 118.700 0.074 0.000 2.137 159 N HA -0.238 4.540 4.740 0.063 0.000 0.190 159 N C 1.989 177.597 175.510 0.163 0.000 1.017 159 N CA 1.519 54.647 53.050 0.130 0.000 0.859 159 N CB -0.575 38.032 38.487 0.199 0.000 1.002 159 N HN 0.482 nan 8.380 nan 0.000 0.428 160 A N 1.573 124.438 122.820 0.076 0.000 1.854 160 A HA -0.035 4.323 4.320 0.063 0.000 0.214 160 A C -0.326 177.284 177.584 0.043 0.000 1.192 160 A CA 1.240 53.325 52.037 0.080 0.000 0.611 160 A CB -1.408 17.619 19.000 0.046 0.000 0.832 160 A HN 0.259 nan 8.150 nan 0.000 0.442 161 P HA -0.113 nan 4.420 nan 0.000 0.221 161 P C 1.502 178.727 177.300 -0.126 0.000 1.150 161 P CA 0.808 63.872 63.100 -0.061 0.000 0.800 161 P CB -0.206 31.455 31.700 -0.066 0.000 0.787 162 F N 0.087 119.745 119.950 -0.487 0.000 2.134 162 F HA -0.186 4.377 4.527 0.061 0.000 0.299 162 F C 1.808 177.396 175.800 -0.354 0.000 1.097 162 F CA 1.635 59.280 58.000 -0.592 0.000 1.264 162 F CB -0.516 37.858 39.000 -1.043 0.000 1.001 162 F HN -0.229 nan 8.300 nan 0.000 0.479 163 Y N 0.051 120.386 120.300 0.059 0.000 2.478 163 Y HA 0.309 4.894 4.550 0.060 0.000 0.261 163 Y C 1.868 177.772 175.900 0.006 0.000 1.127 163 Y CA 0.193 58.308 58.100 0.025 0.000 1.288 163 Y CB -0.052 38.469 38.460 0.102 0.000 1.084 163 Y HN 0.176 nan 8.280 nan 0.000 0.530 164 G N 0.332 109.203 108.800 0.118 0.000 2.136 164 G HA2 -0.303 3.695 3.960 0.063 0.000 0.242 164 G HA3 -0.303 3.695 3.960 0.063 0.000 0.242 164 G C 1.067 176.019 174.900 0.088 0.000 0.989 164 G CA 0.532 45.683 45.100 0.085 0.000 0.682 164 G HN 0.436 nan 8.290 nan 0.000 0.522 165 I N 1.181 121.817 120.570 0.109 0.000 2.335 165 I HA -0.235 3.973 4.170 0.063 0.000 0.251 165 I C 2.606 178.753 176.117 0.049 0.000 1.129 165 I CA 1.821 63.166 61.300 0.076 0.000 1.402 165 I CB -0.297 37.752 38.000 0.082 0.000 1.069 165 I HN 0.520 nan 8.210 nan 0.000 0.424 166 N N 1.438 120.167 118.700 0.048 0.000 2.512 166 N HA -0.144 4.633 4.740 0.063 0.000 0.183 166 N C 0.633 176.162 175.510 0.033 0.000 1.073 166 N CA 0.879 53.950 53.050 0.036 0.000 0.911 166 N CB -0.226 38.281 38.487 0.033 0.000 0.964 166 N HN 0.330 nan 8.380 nan 0.000 0.447 167 K N 0.525 120.947 120.400 0.036 0.000 3.109 167 K HA 0.260 4.618 4.320 0.063 0.000 0.214 167 K C 0.362 176.980 176.600 0.031 0.000 1.196 167 K CA -0.066 56.240 56.287 0.032 0.000 1.115 167 K CB 0.169 32.691 32.500 0.036 0.000 1.103 167 K HN 0.228 nan 8.250 nan 0.000 0.467 168 G N 1.907 110.723 108.800 0.026 0.000 2.309 168 G HA2 -0.299 3.699 3.960 0.063 0.000 0.286 168 G HA3 -0.299 3.699 3.960 0.063 0.000 0.286 168 G C 0.205 175.117 174.900 0.020 0.000 1.002 168 G CA 0.544 45.656 45.100 0.019 0.000 0.786 168 G HN 0.416 nan 8.290 nan 0.000 0.511 169 Q N -0.900 118.921 119.800 0.035 0.000 2.394 169 Q HA 0.440 4.818 4.340 0.063 0.000 0.248 169 Q C 0.294 176.301 176.000 0.011 0.000 0.992 169 Q CA -0.080 55.743 55.803 0.034 0.000 0.888 169 Q CB 1.830 30.612 28.738 0.073 0.000 1.257 169 Q HN 0.242 nan 8.270 nan 0.000 0.462 170 V N 1.894 121.798 119.914 -0.017 0.000 2.409 170 V HA 0.455 4.613 4.120 0.063 0.000 0.291 170 V C -0.196 175.852 176.094 -0.078 0.000 1.020 170 V CA -0.655 61.620 62.300 -0.042 0.000 0.848 170 V CB 1.779 33.574 31.823 -0.046 0.000 0.990 170 V HN 0.462 nan 8.190 nan 0.000 0.430 171 V N 3.803 123.655 119.914 -0.103 0.000 2.686 171 V HA 0.448 4.606 4.120 0.063 0.000 0.306 171 V C 0.320 176.313 176.094 -0.169 0.000 1.065 171 V CA -0.524 61.659 62.300 -0.195 0.000 0.894 171 V CB 2.629 34.243 31.823 -0.348 0.000 1.004 171 V HN 1.034 nan 8.190 nan 0.000 0.424 172 S N 3.292 118.895 115.700 -0.162 0.000 2.580 172 S HA 0.058 4.566 4.470 0.063 0.000 0.266 172 S C 0.924 175.458 174.600 -0.111 0.000 1.354 172 S CA 0.353 58.484 58.200 -0.114 0.000 1.008 172 S CB 0.968 64.109 63.200 -0.097 0.000 0.898 172 S HN 0.779 nan 8.310 nan 0.000 0.555 173 Q N 1.822 121.579 119.800 -0.072 0.000 2.224 173 Q HA 0.088 4.466 4.340 0.063 0.000 0.203 173 Q C 1.995 177.963 176.000 -0.053 0.000 0.970 173 Q CA 1.997 57.768 55.803 -0.055 0.000 0.865 173 Q CB -1.146 27.571 28.738 -0.035 0.000 0.922 173 Q HN 0.954 nan 8.270 nan 0.000 0.445 174 G N -0.485 108.283 108.800 -0.053 0.000 2.418 174 G HA2 -0.194 3.804 3.960 0.063 0.000 0.217 174 G HA3 -0.194 3.804 3.960 0.063 0.000 0.217 174 G C 1.414 176.284 174.900 -0.051 0.000 1.158 174 G CA 0.926 46.002 45.100 -0.041 0.000 0.771 174 G HN 0.302 nan 8.290 nan 0.000 0.545 175 V N 0.459 120.318 119.914 -0.091 0.000 2.427 175 V HA -0.208 3.950 4.120 0.063 0.000 0.248 175 V C 2.903 178.935 176.094 -0.103 0.000 1.051 175 V CA 2.166 64.393 62.300 -0.121 0.000 1.048 175 V CB -0.406 31.265 31.823 -0.254 0.000 0.666 175 V HN 0.440 nan 8.190 nan 0.000 0.456 176 Q N -0.829 118.908 119.800 -0.104 0.000 2.119 176 Q HA -0.158 4.220 4.340 0.063 0.000 0.201 176 Q C 2.334 178.335 176.000 0.002 0.000 0.972 176 Q CA 1.909 57.700 55.803 -0.021 0.000 0.847 176 Q CB -0.334 28.397 28.738 -0.012 0.000 0.903 176 Q HN 0.576 nan 8.270 nan 0.000 0.433 177 T N 0.893 115.437 114.554 -0.017 0.000 2.708 177 T HA -0.238 4.149 4.350 0.063 0.000 0.266 177 T C 1.768 176.457 174.700 -0.018 0.000 1.037 177 T CA 1.564 63.655 62.100 -0.014 0.000 1.146 177 T CB -0.170 68.687 68.868 -0.018 0.000 0.865 177 T HN 0.339 nan 8.240 nan 0.000 0.435 178 Q N 0.127 119.916 119.800 -0.020 0.000 2.079 178 Q HA -0.130 4.248 4.340 0.063 0.000 0.200 178 Q C 2.250 178.232 176.000 -0.031 0.000 0.974 178 Q CA 1.583 57.372 55.803 -0.023 0.000 0.840 178 Q CB -0.212 28.518 28.738 -0.014 0.000 0.898 178 Q HN 0.431 nan 8.270 nan 0.000 0.430 179 T N 1.532 116.080 114.554 -0.009 0.000 2.684 179 T HA -0.175 4.213 4.350 0.063 0.000 0.267 179 T C 1.666 176.334 174.700 -0.054 0.000 1.036 179 T CA 1.356 63.442 62.100 -0.023 0.000 1.148 179 T CB -0.281 68.621 68.868 0.057 0.000 0.863 179 T HN 0.262 nan 8.240 nan 0.000 0.436 180 L N 1.022 122.229 121.223 -0.027 0.000 2.109 180 L HA 0.048 4.426 4.340 0.063 0.000 0.207 180 L C 2.545 179.385 176.870 -0.050 0.000 1.086 180 L CA 1.701 56.520 54.840 -0.035 0.000 0.760 180 L CB -0.803 41.251 42.059 -0.009 0.000 0.910 180 L HN 0.252 nan 8.230 nan 0.000 0.437 181 Q N -0.363 119.410 119.800 -0.046 0.000 2.050 181 Q HA -0.221 4.157 4.340 0.063 0.000 0.202 181 Q C 2.241 178.199 176.000 -0.070 0.000 0.980 181 Q CA 2.420 58.192 55.803 -0.051 0.000 0.840 181 Q CB -0.248 28.463 28.738 -0.045 0.000 0.898 181 Q HN 0.644 nan 8.270 nan 0.000 0.424 182 I N 0.755 121.276 120.570 -0.082 0.000 2.142 182 I HA -0.270 3.938 4.170 0.063 0.000 0.240 182 I C 2.513 178.567 176.117 -0.104 0.000 1.078 182 I CA 0.973 62.212 61.300 -0.102 0.000 1.343 182 I CB -0.495 37.430 38.000 -0.125 0.000 1.046 182 I HN 0.335 nan 8.210 nan 0.000 0.405 183 A N 0.873 123.621 122.820 -0.120 0.000 1.948 183 A HA -0.214 4.144 4.320 0.063 0.000 0.220 183 A C 2.258 179.767 177.584 -0.126 0.000 1.177 183 A CA 1.663 53.613 52.037 -0.144 0.000 0.636 183 A CB -0.976 17.906 19.000 -0.196 0.000 0.815 183 A HN 0.447 nan 8.150 nan 0.000 0.449 184 L N -0.692 120.472 121.223 -0.099 0.000 2.291 184 L HA -0.091 4.287 4.340 0.063 0.000 0.214 184 L C 2.216 179.032 176.870 -0.090 0.000 1.120 184 L CA 0.424 55.214 54.840 -0.085 0.000 0.799 184 L CB -0.446 41.578 42.059 -0.059 0.000 0.925 184 L HN 0.380 nan 8.230 nan 0.000 0.446 185 L N -0.070 121.098 121.223 -0.093 0.000 2.191 185 L HA -0.063 4.315 4.340 0.063 0.000 0.212 185 L C 1.607 178.400 176.870 -0.128 0.000 1.103 185 L CA 0.023 54.805 54.840 -0.097 0.000 0.769 185 L CB -0.722 41.281 42.059 -0.094 0.000 0.908 185 L HN 0.187 nan 8.230 nan 0.000 0.438 186 A N -0.115 122.604 122.820 -0.168 0.000 2.406 186 A HA 0.197 4.555 4.320 0.063 0.000 0.243 186 A C 0.612 178.017 177.584 -0.298 0.000 1.082 186 A CA -0.077 51.758 52.037 -0.336 0.000 0.786 186 A CB 0.308 18.978 19.000 -0.550 0.000 1.029 186 A HN 0.121 nan 8.150 nan 0.000 0.495 187 S N 0.014 115.493 115.700 -0.370 0.000 2.537 187 S HA 0.089 4.597 4.470 0.063 0.000 0.286 187 S C 1.218 175.696 174.600 -0.203 0.000 1.299 187 S CA -0.183 57.875 58.200 -0.236 0.000 1.067 187 S CB -0.119 62.949 63.200 -0.220 0.000 0.864 187 S HN 0.986 nan 8.310 nan 0.000 0.494 188 L N 5.524 126.691 121.223 -0.094 0.000 2.012 188 L HA -0.035 4.343 4.340 0.063 0.000 0.210 188 L C 2.288 179.135 176.870 -0.038 0.000 1.073 188 L CA 2.295 57.106 54.840 -0.048 0.000 0.748 188 L CB -0.874 41.185 42.059 0.000 0.000 0.891 188 L HN 0.794 nan 8.230 nan 0.000 0.431 189 K N 0.195 120.580 120.400 -0.024 0.000 2.032 189 K HA -0.090 4.268 4.320 0.063 0.000 0.209 189 K C 1.995 178.534 176.600 -0.102 0.000 1.048 189 K CA 1.950 58.193 56.287 -0.074 0.000 0.927 189 K CB -0.866 31.596 32.500 -0.062 0.000 0.712 189 K HN 0.416 nan 8.250 nan 0.000 0.441 190 A N -0.269 122.481 122.820 -0.117 0.000 1.933 190 A HA -0.129 4.228 4.320 0.063 0.000 0.218 190 A C 2.291 179.938 177.584 0.105 0.000 1.175 190 A CA 2.235 54.233 52.037 -0.064 0.000 0.628 190 A CB -1.137 17.700 19.000 -0.271 0.000 0.814 190 A HN 0.480 nan 8.150 nan 0.000 0.444 191 T N -0.504 114.059 114.554 0.015 0.000 2.746 191 T HA -0.098 4.290 4.350 0.063 0.000 0.267 191 T C 1.864 176.839 174.700 0.459 0.000 1.039 191 T CA 1.655 63.943 62.100 0.313 0.000 1.142 191 T CB -0.282 68.619 68.868 0.055 0.000 0.866 191 T HN 0.181 nan 8.240 nan 0.000 0.444 192 V N 1.560 121.571 119.914 0.162 0.000 2.346 192 V HA -0.090 4.068 4.120 0.063 0.000 0.244 192 V C 2.325 178.401 176.094 -0.030 0.000 1.037 192 V CA 1.444 63.773 62.300 0.048 0.000 1.029 192 V CB -0.494 31.320 31.823 -0.015 0.000 0.663 192 V HN 0.342 nan 8.190 nan 0.000 0.454 193 D N -0.292 120.087 120.400 -0.036 0.000 2.149 193 D HA -0.173 4.505 4.640 0.063 0.000 0.198 193 D C 2.144 178.412 176.300 -0.053 0.000 0.990 193 D CA 1.551 55.503 54.000 -0.080 0.000 0.839 193 D CB -0.412 40.329 40.800 -0.098 0.000 0.948 193 D HN 0.432 nan 8.370 nan 0.000 0.460 194 C N 0.031 119.392 119.300 0.102 0.000 2.422 194 C HA -0.068 4.430 4.460 0.063 0.000 0.279 194 C C 2.875 177.484 174.990 -0.636 0.000 1.305 194 C CA 0.103 59.166 59.018 0.075 0.000 1.757 194 C CB -0.758 27.276 27.740 0.490 0.000 1.962 194 C HN 0.182 nan 8.230 nan 0.000 0.499 195 V N 0.735 120.140 119.914 -0.849 0.000 2.295 195 V HA -0.245 3.913 4.120 0.063 0.000 0.246 195 V C 2.492 177.992 176.094 -0.989 0.000 1.049 195 V CA 2.634 64.063 62.300 -1.452 0.000 1.024 195 V CB -1.296 30.149 31.823 -0.631 0.000 0.648 195 V HN 0.578 nan 8.190 nan 0.000 0.447 196 T N 0.569 114.823 114.554 -0.498 0.000 2.665 196 T HA -0.241 4.146 4.350 0.063 0.000 0.268 196 T C 2.050 176.579 174.700 -0.286 0.000 1.035 196 T CA 1.906 63.808 62.100 -0.330 0.000 1.151 196 T CB -0.512 68.234 68.868 -0.203 0.000 0.862 196 T HN 0.592 nan 8.240 nan 0.000 0.438 197 A N 1.925 124.620 122.820 -0.209 0.000 1.873 197 A HA 0.011 4.369 4.320 0.063 0.000 0.215 197 A C 2.033 179.799 177.584 0.303 0.000 1.186 197 A CA 1.727 53.794 52.037 0.051 0.000 0.616 197 A CB -0.901 18.156 19.000 0.094 0.000 0.823 197 A HN 0.661 nan 8.150 nan 0.000 0.442 198 F N -0.718 119.410 119.950 0.295 0.000 2.558 198 F HA 0.368 4.933 4.527 0.062 0.000 0.298 198 F C 2.054 177.862 175.800 0.012 0.000 1.119 198 F CA 0.216 58.426 58.000 0.349 0.000 1.451 198 F CB -0.914 38.321 39.000 0.391 0.000 1.091 198 F HN 0.156 nan 8.300 nan 0.000 0.563 199 A N 0.467 123.105 122.820 -0.304 0.000 2.016 199 A HA 0.029 4.387 4.320 0.063 0.000 0.217 199 A C 1.944 179.353 177.584 -0.291 0.000 1.162 199 A CA 1.254 52.806 52.037 -0.807 0.000 0.662 199 A CB -0.425 17.805 19.000 -1.284 0.000 0.812 199 A HN 0.549 nan 8.150 nan 0.000 0.450 200 E N -1.165 118.948 120.200 -0.146 0.000 2.606 200 E HA 0.078 4.466 4.350 0.063 0.000 0.224 200 E C -0.489 176.042 176.600 -0.116 0.000 0.930 200 E CA -0.076 56.260 56.400 -0.107 0.000 1.125 200 E CB 0.558 30.191 29.700 -0.113 0.000 1.123 200 E HN 0.322 nan 8.360 nan 0.000 0.522 201 T N 1.858 116.335 114.554 -0.130 0.000 2.832 201 T HA 0.127 4.515 4.350 0.063 0.000 0.296 201 T C -0.403 173.942 174.700 -0.591 0.000 0.968 201 T CA -0.173 61.702 62.100 -0.376 0.000 1.107 201 T CB 1.149 69.741 68.868 -0.461 0.000 0.916 201 T HN -0.088 nan 8.240 nan 0.000 0.517 202 D N 1.647 121.704 120.400 -0.572 0.000 2.329 202 D HA 0.264 4.942 4.640 0.063 0.000 0.232 202 D C -0.331 175.646 176.300 -0.539 0.000 1.088 202 D CA -0.862 52.885 54.000 -0.422 0.000 0.835 202 D CB 0.433 41.087 40.800 -0.243 0.000 1.078 202 D HN 0.410 nan 8.370 nan 0.000 0.495 203 F N 2.225 122.088 119.950 -0.144 0.000 2.664 203 F HA 0.274 4.839 4.527 0.065 0.000 0.303 203 F C 2.124 177.858 175.800 -0.111 0.000 1.092 203 F CA -0.383 57.538 58.000 -0.132 0.000 1.305 203 F CB 0.187 39.095 39.000 -0.153 0.000 1.054 203 F HN 0.202 nan 8.300 nan 0.000 0.565 204 R N 0.839 121.330 120.500 -0.015 0.000 2.096 204 R HA -0.161 4.217 4.340 0.063 0.000 0.240 204 R C -0.510 175.777 176.300 -0.020 0.000 1.139 204 R CA 1.748 57.827 56.100 -0.036 0.000 0.952 204 R CB -1.869 28.380 30.300 -0.086 0.000 0.854 204 R HN 0.203 nan 8.270 nan 0.000 0.436 205 P HA -0.127 nan 4.420 nan 0.000 0.218 205 P C 0.159 177.459 177.300 0.000 0.000 1.148 205 P CA 1.391 64.476 63.100 -0.025 0.000 0.822 205 P CB 0.011 31.685 31.700 -0.043 0.000 0.784 206 D N -1.600 118.820 120.400 0.032 0.000 2.117 206 D HA -0.138 4.540 4.640 0.063 0.000 0.197 206 D C 1.929 178.254 176.300 0.042 0.000 0.987 206 D CA 1.099 55.137 54.000 0.063 0.000 0.829 206 D CB -0.609 40.288 40.800 0.162 0.000 0.961 206 D HN 0.043 nan 8.370 nan 0.000 0.460 207 M N 0.608 120.231 119.600 0.038 0.000 2.106 207 M HA -0.111 4.407 4.480 0.063 0.000 0.259 207 M C 2.305 178.613 176.300 0.012 0.000 1.068 207 M CA 1.244 56.555 55.300 0.020 0.000 1.100 207 M CB -1.192 31.414 32.600 0.010 0.000 1.351 207 M HN 0.062 nan 8.290 nan 0.000 0.404 208 A N -0.167 122.657 122.820 0.006 0.000 2.067 208 A HA -0.115 4.243 4.320 0.063 0.000 0.219 208 A C 2.082 179.667 177.584 0.001 0.000 1.158 208 A CA 1.177 53.215 52.037 0.002 0.000 0.661 208 A CB -0.364 18.633 19.000 -0.005 0.000 0.801 208 A HN 0.341 nan 8.150 nan 0.000 0.452 209 K N -0.423 119.978 120.400 0.002 0.000 2.459 209 K HA 0.198 4.556 4.320 0.063 0.000 0.193 209 K C -0.069 176.533 176.600 0.003 0.000 1.030 209 K CA 0.196 56.481 56.287 -0.003 0.000 1.026 209 K CB -0.049 32.444 32.500 -0.010 0.000 0.809 209 K HN 0.501 nan 8.250 nan 0.000 0.504 210 I N 3.624 124.202 120.570 0.013 0.000 2.278 210 I HA -0.046 4.162 4.170 0.063 0.000 0.296 210 I C 0.038 176.169 176.117 0.024 0.000 1.121 210 I CA -0.136 61.177 61.300 0.022 0.000 1.267 210 I CB 0.368 38.384 38.000 0.026 0.000 1.447 210 I HN 0.019 nan 8.210 nan 0.000 0.509 211 D N 6.250 126.664 120.400 0.023 0.000 2.755 211 D HA 0.155 4.833 4.640 0.063 0.000 0.257 211 D C -0.129 176.190 176.300 0.031 0.000 1.291 211 D CA -0.217 53.797 54.000 0.023 0.000 0.836 211 D CB 0.134 40.942 40.800 0.013 0.000 1.059 211 D HN 0.192 nan 8.370 nan 0.000 0.486 212 V N -4.230 115.712 119.914 0.047 0.000 3.001 212 V HA 0.764 4.921 4.120 0.063 0.000 0.314 212 V C -2.948 173.200 176.094 0.089 0.000 1.099 212 V CA -2.573 59.763 62.300 0.060 0.000 0.989 212 V CB 1.817 33.680 31.823 0.068 0.000 1.040 212 V HN -0.249 nan 8.190 nan 0.000 0.434 213 P HA 0.394 nan 4.420 nan 0.000 0.266 213 P C -0.477 177.026 177.300 0.339 0.000 1.195 213 P CA 0.444 63.647 63.100 0.172 0.000 0.768 213 P CB 0.434 32.184 31.700 0.084 0.000 0.838 214 T N 2.815 117.547 114.554 0.297 0.000 2.971 214 T HA 0.486 4.874 4.350 0.063 0.000 0.304 214 T C -1.222 173.476 174.700 -0.003 0.000 1.038 214 T CA -0.364 61.809 62.100 0.122 0.000 1.007 214 T CB 0.910 69.811 68.868 0.054 0.000 1.055 214 T HN 0.165 nan 8.240 nan 0.000 0.451 215 L N 4.283 125.308 121.223 -0.329 0.000 2.356 215 L HA 0.793 5.171 4.340 0.063 0.000 0.277 215 L C -1.258 175.480 176.870 -0.221 0.000 0.996 215 L CA -0.632 54.006 54.840 -0.337 0.000 0.822 215 L CB 1.528 43.129 42.059 -0.763 0.000 1.256 215 L HN 0.471 nan 8.230 nan 0.000 0.413 216 V N 6.697 126.552 119.914 -0.098 0.000 2.370 216 V HA 0.531 4.689 4.120 0.063 0.000 0.283 216 V C 0.088 176.157 176.094 -0.042 0.000 1.023 216 V CA -0.362 61.916 62.300 -0.037 0.000 0.857 216 V CB 1.379 33.213 31.823 0.019 0.000 0.985 216 V HN 0.621 nan 8.190 nan 0.000 0.443 217 I N 4.290 124.828 120.570 -0.054 0.000 2.509 217 I HA 0.595 4.802 4.170 0.063 0.000 0.293 217 I C -0.744 175.264 176.117 -0.180 0.000 1.020 217 I CA -0.539 60.633 61.300 -0.214 0.000 1.088 217 I CB 2.043 39.845 38.000 -0.329 0.000 1.267 217 I HN 0.687 nan 8.210 nan 0.000 0.430 218 H N 2.229 121.012 119.070 -0.478 0.000 3.046 218 H HA 0.546 5.141 4.556 0.065 0.000 0.363 218 H C -0.402 174.524 175.328 -0.669 0.000 1.203 218 H CA -0.474 55.353 56.048 -0.369 0.000 1.169 218 H CB 2.204 31.976 29.762 0.018 0.000 1.851 218 H HN 0.713 nan 8.280 nan 0.000 0.546 219 G N 0.851 109.400 108.800 -0.418 0.000 2.338 219 G HA2 0.168 4.166 3.960 0.063 0.000 0.298 219 G HA3 0.168 4.166 3.960 0.063 0.000 0.298 219 G C 0.098 174.909 174.900 -0.149 0.000 1.140 219 G CA -0.380 44.500 45.100 -0.366 0.000 0.860 219 G HN 0.790 nan 8.290 nan 0.000 0.470 220 D N 1.029 121.261 120.400 -0.280 0.000 2.328 220 D HA 0.028 4.706 4.640 0.063 0.000 0.226 220 D C 1.599 177.874 176.300 -0.041 0.000 1.066 220 D CA 0.200 54.067 54.000 -0.222 0.000 0.861 220 D CB 0.148 40.730 40.800 -0.362 0.000 0.912 220 D HN 0.409 nan 8.370 nan 0.000 0.521 221 G N -0.038 108.747 108.800 -0.025 0.000 3.314 221 G HA2 -0.058 3.940 3.960 0.063 0.000 0.238 221 G HA3 -0.058 3.940 3.960 0.063 0.000 0.238 221 G C 0.101 175.040 174.900 0.064 0.000 1.184 221 G CA -0.459 44.656 45.100 0.025 0.000 0.806 221 G HN 0.115 nan 8.290 nan 0.000 0.536 222 D N 0.701 121.168 120.400 0.111 0.000 2.363 222 D HA 0.063 4.741 4.640 0.063 0.000 0.263 222 D C 1.175 177.549 176.300 0.122 0.000 1.258 222 D CA 0.116 54.208 54.000 0.155 0.000 0.907 222 D CB 0.816 41.792 40.800 0.294 0.000 1.107 222 D HN 0.285 nan 8.370 nan 0.000 0.495 223 Q N 2.882 122.724 119.800 0.071 0.000 2.425 223 Q HA 0.023 4.401 4.340 0.063 0.000 0.204 223 Q C 1.091 177.130 176.000 0.066 0.000 0.933 223 Q CA 0.252 56.094 55.803 0.064 0.000 0.939 223 Q CB 0.878 29.641 28.738 0.042 0.000 1.044 223 Q HN 0.567 nan 8.270 nan 0.000 0.513 224 I N -0.965 119.593 120.570 -0.020 0.000 3.136 224 I HA 0.049 4.257 4.170 0.063 0.000 0.262 224 I C 0.649 176.800 176.117 0.056 0.000 1.132 224 I CA 0.607 61.882 61.300 -0.041 0.000 1.450 224 I CB 0.271 38.025 38.000 -0.410 0.000 1.315 224 I HN -0.225 nan 8.210 nan 0.000 0.460 225 V N 4.876 124.708 119.914 -0.135 0.000 2.284 225 V HA 0.290 4.448 4.120 0.063 0.000 0.274 225 V C -2.420 173.789 176.094 0.192 0.000 1.023 225 V CA -1.555 60.669 62.300 -0.128 0.000 0.808 225 V CB 1.038 32.634 31.823 -0.379 0.000 1.035 225 V HN 0.084 nan 8.190 nan 0.000 0.445 226 P HA 0.050 nan 4.420 nan 0.000 0.266 226 P C 0.850 178.161 177.300 0.018 0.000 1.215 226 P CA 0.028 63.223 63.100 0.158 0.000 0.763 226 P CB 0.471 32.262 31.700 0.152 0.000 0.806 227 F N 4.549 124.370 119.950 -0.215 0.000 2.087 227 F HA -0.273 4.292 4.527 0.063 0.000 0.299 227 F C 1.799 177.412 175.800 -0.311 0.000 1.100 227 F CA 1.638 59.288 58.000 -0.584 0.000 1.226 227 F CB -0.082 38.728 39.000 -0.317 0.000 0.983 227 F HN 0.248 nan 8.300 nan 0.000 0.479 228 E N -0.309 119.657 120.200 -0.390 0.000 2.204 228 E HA -0.186 4.202 4.350 0.063 0.000 0.195 228 E C 1.975 178.381 176.600 -0.323 0.000 0.990 228 E CA 1.762 57.883 56.400 -0.466 0.000 0.821 228 E CB -0.532 29.067 29.700 -0.167 0.000 0.750 228 E HN 0.602 nan 8.360 nan 0.000 0.477 229 T N -2.909 111.546 114.554 -0.165 0.000 3.085 229 T HA 0.129 4.517 4.350 0.063 0.000 0.264 229 T C 1.249 175.997 174.700 0.079 0.000 1.019 229 T CA 0.561 62.667 62.100 0.009 0.000 0.910 229 T CB 0.320 69.242 68.868 0.090 0.000 1.059 229 T HN 0.134 nan 8.240 nan 0.000 0.542 230 T N -2.007 112.484 114.554 -0.106 0.000 3.364 230 T HA 0.427 4.815 4.350 0.063 0.000 0.179 230 T C 2.170 176.780 174.700 -0.151 0.000 0.939 230 T CA 0.661 62.716 62.100 -0.076 0.000 1.094 230 T CB -0.666 68.171 68.868 -0.051 0.000 1.532 230 T HN 0.092 nan 8.240 nan 0.000 0.346 231 G N 1.808 110.473 108.800 -0.225 0.000 2.513 231 G HA2 -0.327 3.671 3.960 0.063 0.000 0.219 231 G HA3 -0.327 3.671 3.960 0.063 0.000 0.219 231 G C 1.570 176.382 174.900 -0.147 0.000 1.160 231 G CA 1.672 46.733 45.100 -0.065 0.000 0.767 231 G HN 0.769 nan 8.290 nan 0.000 0.571 232 K N -0.116 119.975 120.400 -0.514 0.000 2.032 232 K HA -0.054 4.303 4.320 0.063 0.000 0.209 232 K C 2.522 178.987 176.600 -0.225 0.000 1.048 232 K CA 1.598 57.578 56.287 -0.512 0.000 0.927 232 K CB -0.263 31.605 32.500 -1.053 0.000 0.712 232 K HN 0.213 nan 8.250 nan 0.000 0.441 233 V N 1.099 120.902 119.914 -0.185 0.000 2.453 233 V HA -0.141 4.016 4.120 0.063 0.000 0.247 233 V C 2.429 178.496 176.094 -0.045 0.000 1.048 233 V CA 1.701 63.957 62.300 -0.072 0.000 1.049 233 V CB -0.533 31.291 31.823 0.001 0.000 0.672 233 V HN 0.501 nan 8.190 nan 0.000 0.457 234 A N 0.314 123.104 122.820 -0.049 0.000 1.933 234 A HA -0.102 4.256 4.320 0.063 0.000 0.218 234 A C 2.405 179.980 177.584 -0.014 0.000 1.175 234 A CA 1.999 54.020 52.037 -0.027 0.000 0.628 234 A CB -0.671 18.314 19.000 -0.026 0.000 0.814 234 A HN 0.557 nan 8.150 nan 0.000 0.444 235 A N -0.206 122.607 122.820 -0.012 0.000 1.969 235 A HA -0.122 4.236 4.320 0.063 0.000 0.218 235 A C 1.884 179.471 177.584 0.005 0.000 1.169 235 A CA 1.512 53.553 52.037 0.006 0.000 0.635 235 A CB -0.407 18.608 19.000 0.025 0.000 0.810 235 A HN 0.651 nan 8.150 nan 0.000 0.445 236 E N -0.230 119.966 120.200 -0.007 0.000 2.158 236 E HA -0.013 4.375 4.350 0.063 0.000 0.191 236 E C 1.704 178.305 176.600 0.001 0.000 0.982 236 E CA 0.722 57.121 56.400 -0.002 0.000 0.823 236 E CB -0.178 29.516 29.700 -0.009 0.000 0.766 236 E HN 0.590 nan 8.360 nan 0.000 0.468 237 L N 0.787 122.009 121.223 -0.002 0.000 2.313 237 L HA 0.083 4.461 4.340 0.063 0.000 0.214 237 L C 0.906 177.779 176.870 0.004 0.000 1.119 237 L CA 0.256 55.096 54.840 0.000 0.000 0.809 237 L CB 0.151 42.207 42.059 -0.005 0.000 0.933 237 L HN 0.048 nan 8.230 nan 0.000 0.449 238 I N 0.863 121.437 120.570 0.007 0.000 2.315 238 I HA 0.082 4.290 4.170 0.063 0.000 0.291 238 I C 0.509 176.637 176.117 0.019 0.000 1.006 238 I CA -0.379 60.929 61.300 0.013 0.000 1.265 238 I CB 1.293 39.302 38.000 0.014 0.000 1.387 238 I HN -0.011 nan 8.210 nan 0.000 0.475 239 K N 5.345 125.757 120.400 0.020 0.000 2.447 239 K HA 0.155 4.513 4.320 0.063 0.000 0.281 239 K C 1.114 177.732 176.600 0.031 0.000 1.031 239 K CA 1.041 57.342 56.287 0.022 0.000 1.019 239 K CB 0.332 32.843 32.500 0.018 0.000 0.918 239 K HN 0.902 nan 8.250 nan 0.000 0.476 240 G N 2.234 111.054 108.800 0.033 0.000 2.205 240 G HA2 -0.353 3.645 3.960 0.063 0.000 0.261 240 G HA3 -0.353 3.645 3.960 0.063 0.000 0.261 240 G C 0.274 175.208 174.900 0.057 0.000 0.980 240 G CA 0.187 45.312 45.100 0.042 0.000 0.632 240 G HN 1.020 nan 8.290 nan 0.000 0.533 241 A N 0.231 123.082 122.820 0.052 0.000 2.587 241 A HA 0.428 4.786 4.320 0.063 0.000 0.233 241 A C 0.564 178.182 177.584 0.056 0.000 1.049 241 A CA 1.389 53.459 52.037 0.054 0.000 0.754 241 A CB 0.186 19.205 19.000 0.032 0.000 0.977 241 A HN 0.925 nan 8.150 nan 0.000 0.509 242 E N 0.980 121.219 120.200 0.064 0.000 2.214 242 E HA 0.552 4.940 4.350 0.063 0.000 0.274 242 E C -1.499 175.123 176.600 0.036 0.000 0.977 242 E CA -0.748 55.689 56.400 0.061 0.000 0.827 242 E CB 1.087 30.844 29.700 0.095 0.000 1.130 242 E HN 0.560 nan 8.360 nan 0.000 0.394 243 L N 3.502 124.750 121.223 0.043 0.000 2.341 243 L HA 0.484 4.862 4.340 0.063 0.000 0.278 243 L C -1.416 175.472 176.870 0.031 0.000 1.005 243 L CA -0.316 54.550 54.840 0.044 0.000 0.818 243 L CB 1.350 43.457 42.059 0.080 0.000 1.259 243 L HN 0.463 nan 8.230 nan 0.000 0.418 244 K N 4.229 124.624 120.400 -0.007 0.000 2.323 244 K HA 0.643 5.001 4.320 0.063 0.000 0.259 244 K C -1.416 175.116 176.600 -0.114 0.000 0.947 244 K CA -0.761 55.517 56.287 -0.016 0.000 0.819 244 K CB 2.263 34.783 32.500 0.034 0.000 1.109 244 K HN 0.414 nan 8.250 nan 0.000 0.429 245 V N 4.348 124.201 119.914 -0.102 0.000 2.370 245 V HA 0.218 4.376 4.120 0.063 0.000 0.279 245 V C -0.748 175.298 176.094 -0.080 0.000 1.029 245 V CA -0.837 61.311 62.300 -0.253 0.000 0.870 245 V CB 0.461 32.065 31.823 -0.365 0.000 0.984 245 V HN 0.562 nan 8.190 nan 0.000 0.451 246 Y N 3.476 123.516 120.300 -0.434 0.000 2.404 246 Y HA 0.355 4.942 4.550 0.061 0.000 0.344 246 Y C 0.540 176.220 175.900 -0.366 0.000 0.995 246 Y CA -1.500 56.342 58.100 -0.431 0.000 1.201 246 Y CB 0.705 38.731 38.460 -0.723 0.000 1.151 246 Y HN 0.580 nan 8.280 nan 0.000 0.517 247 K N 3.751 124.107 120.400 -0.073 0.000 2.412 247 K HA 0.033 4.391 4.320 0.063 0.000 0.284 247 K C 0.239 176.808 176.600 -0.051 0.000 1.046 247 K CA 0.433 56.673 56.287 -0.078 0.000 0.999 247 K CB 0.064 32.537 32.500 -0.044 0.000 0.941 247 K HN 0.638 nan 8.250 nan 0.000 0.474 248 D N 1.157 121.519 120.400 -0.063 0.000 3.067 248 D HA -0.250 4.428 4.640 0.063 0.000 0.216 248 D C -0.458 175.837 176.300 -0.008 0.000 1.162 248 D CA 1.496 55.482 54.000 -0.022 0.000 0.960 248 D CB -1.394 39.412 40.800 0.010 0.000 1.129 248 D HN 0.703 nan 8.370 nan 0.000 0.408 249 A N 0.665 123.431 122.820 -0.091 0.000 2.483 249 A HA 0.444 4.802 4.320 0.063 0.000 0.238 249 A C -1.551 176.009 177.584 -0.040 0.000 1.070 249 A CA -0.414 51.532 52.037 -0.152 0.000 0.770 249 A CB 0.459 19.099 19.000 -0.600 0.000 1.008 249 A HN 0.071 nan 8.150 nan 0.000 0.497 250 P HA 0.169 nan 4.420 nan 0.000 0.317 250 P C 0.402 177.756 177.300 0.090 0.000 1.307 250 P CA -0.060 63.076 63.100 0.061 0.000 0.749 250 P CB 0.551 32.285 31.700 0.057 0.000 1.377 251 H N -0.490 118.507 119.070 -0.121 0.000 2.326 251 H HA 0.015 4.610 4.556 0.065 0.000 0.301 251 H C 1.583 176.704 175.328 -0.344 0.000 1.081 251 H CA 2.234 58.163 56.048 -0.197 0.000 1.334 251 H CB -1.028 28.521 29.762 -0.356 0.000 1.385 251 H HN 0.497 nan 8.280 nan 0.000 0.504 252 G N -0.017 108.287 108.800 -0.826 0.000 3.392 252 G HA2 -0.003 3.994 3.960 0.063 0.000 0.247 252 G HA3 -0.003 3.994 3.960 0.063 0.000 0.247 252 G C 0.584 175.271 174.900 -0.356 0.000 1.161 252 G CA 0.108 44.624 45.100 -0.972 0.000 1.739 252 G HN 0.573 nan 8.290 nan 0.000 0.619 253 F N -1.042 118.722 119.950 -0.310 0.000 2.748 253 F HA 0.353 4.921 4.527 0.069 0.000 0.299 253 F C 2.017 177.775 175.800 -0.071 0.000 1.154 253 F CA -0.038 57.911 58.000 -0.086 0.000 1.446 253 F CB -0.072 38.863 39.000 -0.109 0.000 1.112 253 F HN 0.174 nan 8.300 nan 0.000 0.584 254 A N 0.607 123.008 122.820 -0.698 0.000 2.125 254 A HA 0.004 4.361 4.320 0.063 0.000 0.219 254 A C 2.137 179.599 177.584 -0.202 0.000 1.156 254 A CA 1.797 53.558 52.037 -0.460 0.000 0.671 254 A CB -1.025 17.528 19.000 -0.744 0.000 0.794 254 A HN 0.342 nan 8.150 nan 0.000 0.459 255 V N -0.526 119.312 119.914 -0.126 0.000 2.521 255 V HA -0.116 4.042 4.120 0.063 0.000 0.239 255 V C 2.858 178.935 176.094 -0.028 0.000 1.053 255 V CA 2.057 64.319 62.300 -0.064 0.000 1.073 255 V CB -0.893 30.948 31.823 0.030 0.000 0.746 255 V HN 0.734 nan 8.190 nan 0.000 0.476 256 T N -1.920 112.692 114.554 0.096 0.000 2.915 256 T HA -0.165 4.223 4.350 0.063 0.000 0.269 256 T C 1.082 175.772 174.700 -0.017 0.000 1.071 256 T CA 1.492 63.642 62.100 0.083 0.000 1.132 256 T CB -0.326 68.686 68.868 0.240 0.000 0.878 256 T HN 0.577 nan 8.240 nan 0.000 0.479 257 H N -0.096 119.021 119.070 0.079 0.000 2.505 257 H HA 0.752 5.345 4.556 0.062 0.000 0.260 257 H C 1.619 176.988 175.328 0.068 0.000 1.168 257 H CA -0.185 55.910 56.048 0.078 0.000 0.945 257 H CB 0.082 29.978 29.762 0.223 0.000 1.800 257 H HN 0.382 nan 8.280 nan 0.000 0.586 258 A N 0.340 123.183 122.820 0.039 0.000 1.865 258 A HA -0.278 4.080 4.320 0.063 0.000 0.217 258 A C 2.211 179.771 177.584 -0.040 0.000 1.191 258 A CA 2.047 54.074 52.037 -0.017 0.000 0.623 258 A CB -0.284 18.629 19.000 -0.145 0.000 0.826 258 A HN 0.573 nan 8.150 nan 0.000 0.444 259 Q N -0.918 118.838 119.800 -0.074 0.000 2.020 259 Q HA -0.276 4.102 4.340 0.063 0.000 0.202 259 Q C 2.346 178.292 176.000 -0.089 0.000 0.982 259 Q CA 1.917 57.660 55.803 -0.099 0.000 0.838 259 Q CB -0.241 28.458 28.738 -0.066 0.000 0.899 259 Q HN 0.794 nan 8.270 nan 0.000 0.423 260 Q N -0.074 119.691 119.800 -0.059 0.000 2.077 260 Q HA -0.228 4.150 4.340 0.063 0.000 0.206 260 Q C 2.205 178.249 176.000 0.074 0.000 0.989 260 Q CA 1.752 57.519 55.803 -0.060 0.000 0.853 260 Q CB -0.203 28.399 28.738 -0.227 0.000 0.907 260 Q HN 0.440 nan 8.270 nan 0.000 0.418 261 L N 1.295 122.643 121.223 0.208 0.000 2.012 261 L HA -0.209 4.169 4.340 0.063 0.000 0.210 261 L C 1.695 178.615 176.870 0.083 0.000 1.073 261 L CA 1.916 56.934 54.840 0.298 0.000 0.748 261 L CB -0.769 41.510 42.059 0.366 0.000 0.891 261 L HN 0.230 nan 8.230 nan 0.000 0.431 262 N N 0.204 118.838 118.700 -0.110 0.000 2.094 262 N HA -0.216 4.562 4.740 0.063 0.000 0.191 262 N C 1.759 177.072 175.510 -0.329 0.000 1.023 262 N CA 1.918 54.691 53.050 -0.462 0.000 0.857 262 N CB -0.258 37.524 38.487 -1.175 0.000 1.013 262 N HN 0.587 nan 8.380 nan 0.000 0.426 263 E N 0.222 120.325 120.200 -0.162 0.000 2.072 263 E HA -0.105 4.283 4.350 0.063 0.000 0.190 263 E C 1.064 177.726 176.600 0.104 0.000 0.982 263 E CA 0.794 57.216 56.400 0.038 0.000 0.803 263 E CB -0.019 29.711 29.700 0.051 0.000 0.755 263 E HN 0.312 nan 8.360 nan 0.000 0.453 264 D N 0.935 121.400 120.400 0.109 0.000 2.144 264 D HA -0.135 4.543 4.640 0.063 0.000 0.199 264 D C 2.064 178.458 176.300 0.157 0.000 0.984 264 D CA 0.799 54.889 54.000 0.150 0.000 0.834 264 D CB -0.152 40.765 40.800 0.194 0.000 0.955 264 D HN 0.149 nan 8.370 nan 0.000 0.465 265 L N 0.020 121.323 121.223 0.134 0.000 2.046 265 L HA -0.154 4.223 4.340 0.063 0.000 0.208 265 L C 2.419 179.380 176.870 0.152 0.000 1.077 265 L CA 0.505 55.427 54.840 0.136 0.000 0.747 265 L CB -0.346 41.790 42.059 0.128 0.000 0.896 265 L HN 0.083 nan 8.230 nan 0.000 0.432 266 L N 0.213 121.541 121.223 0.175 0.000 2.046 266 L HA -0.132 4.246 4.340 0.063 0.000 0.208 266 L C 2.656 179.622 176.870 0.159 0.000 1.077 266 L CA 1.957 56.913 54.840 0.193 0.000 0.747 266 L CB -0.672 41.603 42.059 0.359 0.000 0.896 266 L HN 0.143 nan 8.230 nan 0.000 0.432 267 A N -0.987 121.935 122.820 0.171 0.000 1.940 267 A HA -0.284 4.074 4.320 0.063 0.000 0.219 267 A C 2.270 179.950 177.584 0.159 0.000 1.176 267 A CA 1.934 54.061 52.037 0.151 0.000 0.631 267 A CB -1.187 17.899 19.000 0.143 0.000 0.814 267 A HN 0.552 nan 8.150 nan 0.000 0.446 268 F N 0.434 120.403 119.950 0.032 0.000 2.134 268 F HA -0.100 4.465 4.527 0.062 0.000 0.299 268 F C 1.860 177.659 175.800 -0.001 0.000 1.097 268 F CA 1.581 59.590 58.000 0.014 0.000 1.264 268 F CB -0.291 38.709 39.000 0.001 0.000 1.001 268 F HN 0.135 nan 8.300 nan 0.000 0.479 269 L N -0.082 121.137 121.223 -0.007 0.000 2.131 269 L HA -0.212 4.166 4.340 0.063 0.000 0.210 269 L C 2.380 179.218 176.870 -0.053 0.000 1.092 269 L CA 1.465 56.229 54.840 -0.128 0.000 0.759 269 L CB -0.544 41.364 42.059 -0.251 0.000 0.903 269 L HN 0.084 nan 8.230 nan 0.000 0.435 270 K N -0.149 120.262 120.400 0.018 0.000 2.116 270 K HA -0.059 4.299 4.320 0.063 0.000 0.203 270 K C 0.767 177.358 176.600 -0.015 0.000 1.052 270 K CA 0.004 56.322 56.287 0.052 0.000 0.952 270 K CB -0.061 32.497 32.500 0.096 0.000 0.729 270 K HN 0.269 nan 8.250 nan 0.000 0.446 271 R N 0.000 120.465 120.500 -0.058 0.000 2.786 271 R HA 0.000 4.378 4.340 0.063 0.000 0.208 271 R CA 0.000 56.061 56.100 -0.065 0.000 0.921 271 R CB 0.000 30.211 30.300 -0.148 0.000 0.687 271 R HN 0.000 nan 8.270 nan 0.000 0.535