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 2vti_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIXXXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFXXXXXXXX XXVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.248 55.300 -0.086 0.000 0.988 1 M CB 0.000 32.350 32.600 -0.417 0.000 1.302 2 E N 0.490 120.665 120.200 -0.041 0.000 2.510 2 E HA 0.020 4.369 4.350 -0.002 0.000 0.202 2 E C 0.695 177.245 176.600 -0.082 0.000 1.072 2 E CA 1.053 57.425 56.400 -0.048 0.000 0.883 2 E CB -0.693 28.977 29.700 -0.051 0.000 0.818 2 E HN 0.569 nan 8.360 nan 0.000 0.548 3 N N 0.191 118.808 118.700 -0.138 0.000 2.515 3 N HA 0.017 4.756 4.740 -0.002 0.000 0.191 3 N C -0.809 174.312 175.510 -0.648 0.000 1.182 3 N CA 0.552 53.372 53.050 -0.383 0.000 0.879 3 N CB 0.176 38.361 38.487 -0.503 0.000 0.984 3 N HN 0.139 nan 8.380 nan 0.000 0.453 4 F N 0.556 120.449 119.950 -0.095 0.000 2.547 4 F HA 0.239 4.765 4.527 -0.002 0.000 0.316 4 F C -0.079 175.665 175.800 -0.093 0.000 1.121 4 F CA -1.210 56.736 58.000 -0.089 0.000 0.911 4 F CB 1.494 40.434 39.000 -0.100 0.000 1.179 4 F HN -0.140 nan 8.300 nan 0.000 0.443 5 Q N 2.745 122.599 119.800 0.089 0.000 2.340 5 Q HA 0.426 4.765 4.340 -0.002 0.000 0.259 5 Q C -1.025 174.994 176.000 0.031 0.000 0.964 5 Q CA -1.004 54.816 55.803 0.029 0.000 0.900 5 Q CB 1.431 30.169 28.738 -0.001 0.000 1.228 5 Q HN 0.509 nan 8.270 nan 0.000 0.449 6 K N 2.047 122.435 120.400 -0.019 0.000 2.453 6 K HA -0.056 4.262 4.320 -0.002 0.000 0.280 6 K C 0.878 177.481 176.600 0.005 0.000 1.045 6 K CA 0.138 56.404 56.287 -0.034 0.000 1.059 6 K CB 1.087 33.492 32.500 -0.159 0.000 0.901 6 K HN 0.676 nan 8.250 nan 0.000 0.475 7 V N 2.297 122.223 119.914 0.020 0.000 2.500 7 V HA -0.021 4.098 4.120 -0.002 0.000 0.243 7 V C 0.270 176.394 176.094 0.050 0.000 1.039 7 V CA 1.386 63.694 62.300 0.013 0.000 1.053 7 V CB -0.234 31.572 31.823 -0.028 0.000 0.695 7 V HN 0.954 nan 8.190 nan 0.000 0.463 8 E N 0.055 120.312 120.200 0.095 0.000 2.388 8 E HA 0.347 4.696 4.350 -0.002 0.000 0.280 8 E C -1.118 175.601 176.600 0.198 0.000 1.019 8 E CA -0.935 55.541 56.400 0.127 0.000 0.806 8 E CB 1.145 30.892 29.700 0.077 0.000 1.246 8 E HN 0.279 nan 8.360 nan 0.000 0.443 9 K N 2.494 122.994 120.400 0.166 0.000 2.276 9 K HA 0.215 4.534 4.320 -0.002 0.000 0.283 9 K C 0.192 176.772 176.600 -0.034 0.000 1.044 9 K CA -0.505 55.783 56.287 0.002 0.000 0.944 9 K CB 0.599 33.070 32.500 -0.048 0.000 1.012 9 K HN 0.581 nan 8.250 nan 0.000 0.472 10 I N 2.210 122.728 120.570 -0.088 0.000 2.731 10 I HA 0.200 4.369 4.170 -0.002 0.000 0.260 10 I C 1.114 177.188 176.117 -0.072 0.000 1.138 10 I CA 0.833 62.114 61.300 -0.031 0.000 1.461 10 I CB -0.632 37.379 38.000 0.017 0.000 1.128 10 I HN 0.915 nan 8.210 nan 0.000 0.438 11 G N 1.092 109.809 108.800 -0.138 0.000 2.339 11 G HA2 0.088 4.047 3.960 -0.002 0.000 0.302 11 G HA3 0.088 4.047 3.960 -0.002 0.000 0.302 11 G C -1.279 173.534 174.900 -0.145 0.000 1.425 11 G CA -0.790 44.237 45.100 -0.121 0.000 0.899 11 G HN -0.026 nan 8.290 nan 0.000 0.619 12 E N 0.426 120.556 120.200 -0.117 0.000 2.129 12 E HA 0.464 4.812 4.350 -0.002 0.000 0.283 12 E C 0.860 177.400 176.600 -0.101 0.000 1.080 12 E CA 0.156 56.490 56.400 -0.109 0.000 0.867 12 E CB 1.173 30.819 29.700 -0.090 0.000 1.056 12 E HN 0.826 nan 8.360 nan 0.000 0.404 13 G N 1.617 110.361 108.800 -0.094 0.000 2.535 13 G HA2 0.148 4.107 3.960 -0.002 0.000 0.303 13 G HA3 0.148 4.107 3.960 -0.002 0.000 0.303 13 G C 0.908 175.737 174.900 -0.118 0.000 1.237 13 G CA -0.413 44.635 45.100 -0.087 0.000 0.986 13 G HN 0.345 nan 8.290 nan 0.000 0.494 14 T N -0.558 113.899 114.554 -0.162 0.000 2.833 14 T HA -0.118 4.231 4.350 -0.002 0.000 0.269 14 T C 1.351 175.764 174.700 -0.478 0.000 1.054 14 T CA 1.627 63.528 62.100 -0.333 0.000 1.135 14 T CB -0.263 68.349 68.868 -0.427 0.000 0.869 14 T HN 0.417 nan 8.240 nan 0.000 0.466 15 Y N 0.331 120.595 120.300 -0.060 0.000 2.481 15 Y HA 0.506 5.055 4.550 -0.002 0.000 0.247 15 Y C 1.274 177.093 175.900 -0.135 0.000 1.151 15 Y CA -0.341 57.688 58.100 -0.117 0.000 1.238 15 Y CB 0.792 39.199 38.460 -0.088 0.000 1.179 15 Y HN 0.285 nan 8.280 nan 0.000 0.524 16 G N -1.052 107.754 108.800 0.009 0.000 2.337 16 G HA2 0.239 4.198 3.960 -0.002 0.000 0.298 16 G HA3 0.239 4.198 3.960 -0.002 0.000 0.298 16 G C -1.813 173.065 174.900 -0.036 0.000 1.335 16 G CA -1.053 44.038 45.100 -0.015 0.000 0.875 16 G HN -0.208 nan 8.290 nan 0.000 0.579 17 V N -0.048 119.836 119.914 -0.050 0.000 2.637 17 V HA 0.410 4.529 4.120 -0.002 0.000 0.296 17 V C 0.661 176.638 176.094 -0.195 0.000 1.046 17 V CA -0.340 61.852 62.300 -0.179 0.000 1.066 17 V CB 1.333 32.995 31.823 -0.268 0.000 0.968 17 V HN 0.645 nan 8.190 nan 0.000 0.483 18 V N 5.706 125.466 119.914 -0.256 0.000 2.394 18 V HA 0.401 4.520 4.120 -0.002 0.000 0.282 18 V C -0.703 175.205 176.094 -0.310 0.000 1.031 18 V CA -0.554 61.658 62.300 -0.146 0.000 0.881 18 V CB 1.061 32.851 31.823 -0.055 0.000 0.982 18 V HN 0.702 nan 8.190 nan 0.000 0.451 19 Y N 2.791 123.132 120.300 0.068 0.000 2.409 19 Y HA 0.446 4.995 4.550 -0.002 0.000 0.339 19 Y C 0.401 176.332 175.900 0.052 0.000 1.033 19 Y CA -0.815 57.315 58.100 0.051 0.000 1.094 19 Y CB 1.467 39.946 38.460 0.031 0.000 1.210 19 Y HN 0.475 nan 8.280 nan 0.000 0.456 20 K N 2.235 122.734 120.400 0.165 0.000 2.322 20 K HA 0.686 5.005 4.320 -0.002 0.000 0.283 20 K C -0.932 175.660 176.600 -0.013 0.000 1.042 20 K CA -0.055 56.212 56.287 -0.032 0.000 0.958 20 K CB 0.286 32.663 32.500 -0.205 0.000 0.984 20 K HN 0.840 nan 8.250 nan 0.000 0.473 21 A N 4.184 126.969 122.820 -0.058 0.000 2.587 21 A HA 0.526 4.844 4.320 -0.002 0.000 0.293 21 A C -1.452 176.162 177.584 0.050 0.000 1.087 21 A CA -0.885 51.167 52.037 0.027 0.000 0.692 21 A CB 1.545 20.584 19.000 0.064 0.000 1.291 21 A HN 0.806 nan 8.150 nan 0.000 0.407 22 R N 1.580 122.138 120.500 0.097 0.000 2.480 22 R HA 0.281 4.619 4.340 -0.002 0.000 0.306 22 R C -1.001 175.349 176.300 0.083 0.000 0.958 22 R CA -0.672 55.471 56.100 0.072 0.000 0.861 22 R CB 0.969 31.271 30.300 0.003 0.000 1.171 22 R HN 0.829 nan 8.270 nan 0.000 0.445 23 N N 3.538 122.255 118.700 0.030 0.000 2.468 23 N HA -0.023 4.716 4.740 -0.002 0.000 0.265 23 N C 0.200 175.586 175.510 -0.207 0.000 1.199 23 N CA 0.498 53.391 53.050 -0.261 0.000 0.928 23 N CB 1.083 39.431 38.487 -0.232 0.000 1.059 23 N HN 0.626 nan 8.380 nan 0.000 0.467 24 K N 3.273 123.513 120.400 -0.267 0.000 2.155 24 K HA -0.083 4.236 4.320 -0.002 0.000 0.203 24 K C 1.636 178.152 176.600 -0.139 0.000 1.052 24 K CA 1.136 57.323 56.287 -0.166 0.000 0.948 24 K CB -0.037 32.368 32.500 -0.157 0.000 0.728 24 K HN 0.559 nan 8.250 nan 0.000 0.448 25 L N -0.136 120.984 121.223 -0.172 0.000 1.971 25 L HA -0.045 4.293 4.340 -0.002 0.000 0.208 25 L C 2.701 179.516 176.870 -0.092 0.000 1.083 25 L CA 1.747 56.515 54.840 -0.121 0.000 0.753 25 L CB -1.919 40.065 42.059 -0.124 0.000 0.893 25 L HN 0.035 nan 8.230 nan 0.000 0.436 26 T N -2.716 111.779 114.554 -0.098 0.000 2.962 26 T HA 0.131 4.480 4.350 -0.002 0.000 0.270 26 T C 1.691 176.369 174.700 -0.037 0.000 1.088 26 T CA 1.025 63.092 62.100 -0.056 0.000 1.127 26 T CB -0.501 68.343 68.868 -0.041 0.000 0.883 26 T HN 0.894 nan 8.240 nan 0.000 0.493 27 G N 0.758 109.529 108.800 -0.048 0.000 2.205 27 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.261 27 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.261 27 G C -0.048 174.850 174.900 -0.004 0.000 0.980 27 G CA 0.375 45.460 45.100 -0.026 0.000 0.632 27 G HN 0.880 nan 8.290 nan 0.000 0.533 28 E N 0.687 120.892 120.200 0.009 0.000 2.392 28 E HA 0.453 4.802 4.350 -0.002 0.000 0.264 28 E C 0.752 177.384 176.600 0.054 0.000 1.024 28 E CA 0.211 56.637 56.400 0.043 0.000 0.903 28 E CB 1.203 30.942 29.700 0.064 0.000 0.963 28 E HN 1.202 nan 8.360 nan 0.000 0.432 29 V N 4.456 124.393 119.914 0.039 0.000 2.439 29 V HA 0.744 4.862 4.120 -0.002 0.000 0.282 29 V C -0.248 175.861 176.094 0.025 0.000 1.039 29 V CA -0.136 62.150 62.300 -0.024 0.000 0.913 29 V CB 0.971 32.709 31.823 -0.141 0.000 0.983 29 V HN 0.578 nan 8.190 nan 0.000 0.460 30 V N 2.434 122.366 119.914 0.029 0.000 3.160 30 V HA 1.023 5.142 4.120 -0.002 0.000 0.310 30 V C 0.132 176.317 176.094 0.151 0.000 1.181 30 V CA -0.579 61.811 62.300 0.149 0.000 1.047 30 V CB 1.443 33.368 31.823 0.170 0.000 1.068 30 V HN 1.705 nan 8.190 nan 0.000 0.441 31 A N 2.346 125.346 122.820 0.300 0.000 2.274 31 A HA 0.763 5.081 4.320 -0.002 0.000 0.309 31 A C -0.578 177.145 177.584 0.232 0.000 1.226 31 A CA -0.543 51.682 52.037 0.313 0.000 0.853 31 A CB 0.622 19.820 19.000 0.331 0.000 1.146 31 A HN 1.068 nan 8.150 nan 0.000 0.518 32 L N 2.969 124.293 121.223 0.168 0.000 2.298 32 L HA 0.476 4.815 4.340 -0.002 0.000 0.284 32 L C -0.368 176.650 176.870 0.247 0.000 1.013 32 L CA -0.301 54.602 54.840 0.105 0.000 0.824 32 L CB 1.342 43.361 42.059 -0.065 0.000 1.221 32 L HN 0.840 nan 8.230 nan 0.000 0.418 33 K N 5.118 125.676 120.400 0.263 0.000 2.339 33 K HA 0.358 4.677 4.320 -0.002 0.000 0.264 33 K C -0.736 175.987 176.600 0.205 0.000 0.986 33 K CA -0.612 55.824 56.287 0.248 0.000 0.866 33 K CB 1.061 33.752 32.500 0.319 0.000 1.103 33 K HN 0.484 nan 8.250 nan 0.000 0.441 34 K N 5.032 125.540 120.400 0.180 0.000 2.285 34 K HA 0.251 4.569 4.320 -0.002 0.000 0.286 34 K C 0.201 176.750 176.600 -0.085 0.000 1.072 34 K CA -0.675 55.589 56.287 -0.039 0.000 0.913 34 K CB 0.781 33.281 32.500 0.001 0.000 1.067 34 K HN 0.361 nan 8.250 nan 0.000 0.479 45 P HA 0.115 nan 4.420 nan 0.000 0.264 45 P C 1.215 178.514 177.300 -0.002 0.000 1.193 45 P CA 0.506 63.622 63.100 0.026 0.000 0.763 45 P CB 1.205 32.928 31.700 0.037 0.000 0.810 46 S N 1.967 117.672 115.700 0.009 0.000 2.400 46 S HA -0.202 4.267 4.470 -0.002 0.000 0.232 46 S C 1.699 176.284 174.600 -0.025 0.000 1.025 46 S CA 1.695 59.895 58.200 0.001 0.000 0.993 46 S CB -1.557 61.654 63.200 0.019 0.000 0.808 46 S HN 0.667 nan 8.310 nan 0.000 0.478 47 T N 0.396 114.936 114.554 -0.023 0.000 2.746 47 T HA 0.076 4.425 4.350 -0.002 0.000 0.267 47 T C 2.034 176.682 174.700 -0.086 0.000 1.039 47 T CA 1.247 63.322 62.100 -0.042 0.000 1.142 47 T CB -1.045 67.807 68.868 -0.027 0.000 0.866 47 T HN 0.605 nan 8.240 nan 0.000 0.444 48 A N 1.997 124.762 122.820 -0.093 0.000 1.902 48 A HA 0.067 4.386 4.320 -0.002 0.000 0.217 48 A C 2.423 179.889 177.584 -0.197 0.000 1.181 48 A CA 1.367 53.289 52.037 -0.190 0.000 0.623 48 A CB -0.751 18.214 19.000 -0.058 0.000 0.818 48 A HN 0.468 nan 8.150 nan 0.000 0.443 49 I N 0.098 120.587 120.570 -0.135 0.000 2.151 49 I HA -0.263 3.906 4.170 -0.002 0.000 0.243 49 I C 2.551 178.610 176.117 -0.097 0.000 1.080 49 I CA 1.742 62.967 61.300 -0.126 0.000 1.339 49 I CB -1.342 36.592 38.000 -0.110 0.000 1.039 49 I HN 0.391 nan 8.210 nan 0.000 0.409 50 R N 0.254 120.705 120.500 -0.081 0.000 2.090 50 R HA -0.093 4.246 4.340 -0.002 0.000 0.228 50 R C 2.087 178.338 176.300 -0.083 0.000 1.110 50 R CA 0.740 56.802 56.100 -0.063 0.000 0.973 50 R CB -0.140 30.135 30.300 -0.042 0.000 0.869 50 R HN 0.431 nan 8.270 nan 0.000 0.440 51 E N 1.038 121.165 120.200 -0.121 0.000 2.047 51 E HA -0.149 4.200 4.350 -0.002 0.000 0.191 51 E C 2.130 178.641 176.600 -0.148 0.000 0.987 51 E CA 1.000 57.318 56.400 -0.137 0.000 0.799 51 E CB -0.148 29.435 29.700 -0.195 0.000 0.752 51 E HN 0.348 nan 8.360 nan 0.000 0.449 52 I N 1.446 121.899 120.570 -0.196 0.000 2.226 52 I HA -0.258 3.911 4.170 -0.002 0.000 0.245 52 I C 2.381 178.440 176.117 -0.097 0.000 1.100 52 I CA 0.953 62.153 61.300 -0.167 0.000 1.374 52 I CB -0.158 37.729 38.000 -0.189 0.000 1.057 52 I HN -0.039 nan 8.210 nan 0.000 0.413 53 S N 0.760 116.412 115.700 -0.080 0.000 2.383 53 S HA -0.150 4.319 4.470 -0.002 0.000 0.229 53 S C 1.963 176.537 174.600 -0.044 0.000 1.030 53 S CA 1.181 59.350 58.200 -0.052 0.000 1.002 53 S CB -0.386 62.792 63.200 -0.037 0.000 0.829 53 S HN 0.362 nan 8.310 nan 0.000 0.467 54 L N 0.958 122.152 121.223 -0.049 0.000 2.127 54 L HA -0.097 4.241 4.340 -0.002 0.000 0.211 54 L C 2.051 178.900 176.870 -0.035 0.000 1.089 54 L CA 1.010 55.825 54.840 -0.041 0.000 0.757 54 L CB -0.570 41.464 42.059 -0.043 0.000 0.899 54 L HN 0.325 nan 8.230 nan 0.000 0.434 55 L N -0.561 120.644 121.223 -0.031 0.000 2.291 55 L HA -0.143 4.196 4.340 -0.002 0.000 0.214 55 L C 2.535 179.410 176.870 0.008 0.000 1.120 55 L CA 0.665 55.506 54.840 0.002 0.000 0.799 55 L CB -0.475 41.596 42.059 0.019 0.000 0.925 55 L HN 0.233 nan 8.230 nan 0.000 0.446 56 K N 0.520 120.910 120.400 -0.017 0.000 2.362 56 K HA -0.157 4.162 4.320 -0.002 0.000 0.200 56 K C 1.315 177.912 176.600 -0.006 0.000 1.046 56 K CA 1.047 57.323 56.287 -0.018 0.000 0.952 56 K CB 0.301 32.782 32.500 -0.032 0.000 0.753 56 K HN 0.231 nan 8.250 nan 0.000 0.466 57 E N -0.016 120.178 120.200 -0.010 0.000 2.452 57 E HA 0.005 4.354 4.350 -0.002 0.000 0.197 57 E C -0.206 176.396 176.600 0.004 0.000 1.022 57 E CA -0.001 56.393 56.400 -0.011 0.000 0.890 57 E CB 0.223 29.905 29.700 -0.029 0.000 0.918 57 E HN -0.014 nan 8.360 nan 0.000 0.496 58 L N 2.033 123.268 121.223 0.020 0.000 2.399 58 L HA 0.232 4.570 4.340 -0.002 0.000 0.257 58 L C -1.039 175.933 176.870 0.171 0.000 1.236 58 L CA 0.215 55.116 54.840 0.102 0.000 1.144 58 L CB -0.585 41.504 42.059 0.050 0.000 1.379 58 L HN -0.096 nan 8.230 nan 0.000 0.414 59 N N 2.241 120.998 118.700 0.094 0.000 2.408 59 N HA 0.528 5.267 4.740 -0.002 0.000 0.280 59 N C -1.289 174.016 175.510 -0.340 0.000 1.002 59 N CA -0.653 52.356 53.050 -0.068 0.000 0.907 59 N CB 0.966 39.421 38.487 -0.054 0.000 1.161 59 N HN 0.511 nan 8.380 nan 0.000 0.488 60 H N 1.259 120.070 119.070 -0.432 0.000 3.085 60 H HA 0.239 4.794 4.556 -0.002 0.000 0.356 60 H C -2.278 172.871 175.328 -0.299 0.000 1.178 60 H CA -1.516 54.174 56.048 -0.595 0.000 1.214 60 H CB 1.992 31.162 29.762 -0.987 0.000 1.881 60 H HN 0.307 nan 8.280 nan 0.000 0.538 61 P HA -0.045 nan 4.420 nan 0.000 0.228 61 P C -0.336 176.938 177.300 -0.044 0.000 1.151 61 P CA 0.942 63.891 63.100 -0.252 0.000 0.770 61 P CB 0.217 31.736 31.700 -0.301 0.000 0.786 62 N N -0.494 118.323 118.700 0.194 0.000 2.273 62 N HA 0.252 4.991 4.740 -0.002 0.000 0.231 62 N C -0.170 175.383 175.510 0.072 0.000 1.134 62 N CA -0.105 53.018 53.050 0.121 0.000 0.856 62 N CB 0.233 38.782 38.487 0.104 0.000 1.068 62 N HN 0.135 nan 8.380 nan 0.000 0.510 63 I N 1.056 121.666 120.570 0.066 0.000 2.439 63 I HA 0.216 4.385 4.170 -0.002 0.000 0.283 63 I C -0.237 175.922 176.117 0.070 0.000 1.023 63 I CA -1.079 60.251 61.300 0.051 0.000 1.100 63 I CB 1.928 39.929 38.000 0.001 0.000 1.238 63 I HN -0.208 nan 8.210 nan 0.000 0.445 64 V N 6.398 126.361 119.914 0.083 0.000 2.583 64 V HA -0.134 3.985 4.120 -0.002 0.000 0.302 64 V C 0.873 177.087 176.094 0.201 0.000 1.033 64 V CA 0.331 62.688 62.300 0.095 0.000 1.194 64 V CB -0.203 31.631 31.823 0.017 0.000 0.879 64 V HN 0.679 nan 8.190 nan 0.000 0.482 65 K N 4.682 125.185 120.400 0.172 0.000 2.383 65 K HA 0.160 4.479 4.320 -0.002 0.000 0.286 65 K C -0.302 176.444 176.600 0.244 0.000 1.051 65 K CA -0.731 55.655 56.287 0.165 0.000 0.974 65 K CB 0.444 32.997 32.500 0.088 0.000 0.968 65 K HN 0.541 nan 8.250 nan 0.000 0.475 66 L N 6.447 127.770 121.223 0.167 0.000 2.456 66 L HA 0.010 4.349 4.340 -0.002 0.000 0.277 66 L C 0.341 177.146 176.870 -0.109 0.000 1.124 66 L CA 0.234 54.989 54.840 -0.142 0.000 0.880 66 L CB 0.480 42.423 42.059 -0.193 0.000 1.192 66 L HN 0.742 nan 8.230 nan 0.000 0.463 67 L N 3.552 124.701 121.223 -0.122 0.000 2.168 67 L HA 0.302 4.641 4.340 -0.002 0.000 0.203 67 L C 0.400 177.243 176.870 -0.046 0.000 1.078 67 L CA 0.894 55.713 54.840 -0.034 0.000 0.780 67 L CB -0.682 41.392 42.059 0.025 0.000 0.939 67 L HN 0.646 nan 8.230 nan 0.000 0.451 68 D N -2.092 118.250 120.400 -0.097 0.000 2.654 68 D HA 0.407 5.045 4.640 -0.002 0.000 0.231 68 D C -1.308 174.940 176.300 -0.088 0.000 1.239 68 D CA -0.203 53.768 54.000 -0.049 0.000 0.790 68 D CB 3.308 44.129 40.800 0.035 0.000 1.480 68 D HN -0.391 nan 8.370 nan 0.000 0.442 69 V N 1.947 121.843 119.914 -0.030 0.000 2.376 69 V HA 0.430 4.549 4.120 -0.002 0.000 0.287 69 V C -0.037 176.098 176.094 0.069 0.000 1.015 69 V CA -0.578 61.717 62.300 -0.008 0.000 0.834 69 V CB 1.353 33.162 31.823 -0.024 0.000 1.001 69 V HN 0.377 nan 8.190 nan 0.000 0.428 70 I N 4.378 125.024 120.570 0.126 0.000 2.388 70 I HA 0.338 4.506 4.170 -0.002 0.000 0.281 70 I C 0.237 176.529 176.117 0.292 0.000 1.046 70 I CA -0.240 61.174 61.300 0.191 0.000 1.187 70 I CB 0.464 38.569 38.000 0.175 0.000 1.351 70 I HN 0.648 nan 8.210 nan 0.000 0.472 71 H N 6.266 125.405 119.070 0.115 0.000 2.846 71 H HA 0.380 4.935 4.556 -0.002 0.000 0.278 71 H C -0.860 174.534 175.328 0.111 0.000 1.117 71 H CA -0.137 55.974 56.048 0.105 0.000 1.406 71 H CB 0.492 30.292 29.762 0.064 0.000 1.445 71 H HN 0.507 nan 8.280 nan 0.000 0.469 72 T N 3.829 118.518 114.554 0.225 0.000 2.933 72 T HA 0.042 4.390 4.350 -0.002 0.000 0.305 72 T C -0.176 174.593 174.700 0.115 0.000 1.092 72 T CA -0.948 61.215 62.100 0.104 0.000 1.008 72 T CB 1.636 70.585 68.868 0.134 0.000 1.102 72 T HN 0.649 nan 8.240 nan 0.000 0.469 73 E N 1.737 121.957 120.200 0.033 0.000 2.328 73 E HA -0.218 4.130 4.350 -0.002 0.000 0.233 73 E C 0.122 176.756 176.600 0.056 0.000 1.219 73 E CA 0.704 57.130 56.400 0.042 0.000 0.717 73 E CB -1.731 28.014 29.700 0.076 0.000 1.210 73 E HN 0.727 nan 8.360 nan 0.000 0.381 74 N N -1.386 117.326 118.700 0.021 0.000 2.714 74 N HA -0.217 4.522 4.740 -0.002 0.000 0.250 74 N C -0.861 174.753 175.510 0.173 0.000 1.117 74 N CA 1.705 54.819 53.050 0.107 0.000 0.719 74 N CB -0.151 38.379 38.487 0.072 0.000 1.081 74 N HN 0.297 nan 8.380 nan 0.000 0.557 75 K N -0.037 120.488 120.400 0.208 0.000 2.400 75 K HA 0.558 4.877 4.320 -0.002 0.000 0.246 75 K C -0.443 176.220 176.600 0.104 0.000 0.995 75 K CA -0.643 55.692 56.287 0.080 0.000 0.840 75 K CB 2.162 34.670 32.500 0.014 0.000 1.293 75 K HN 0.023 nan 8.250 nan 0.000 0.445 76 L N 2.575 123.701 121.223 -0.162 0.000 2.372 76 L HA 0.428 4.767 4.340 -0.002 0.000 0.273 76 L C -1.558 175.151 176.870 -0.269 0.000 0.989 76 L CA -0.757 54.024 54.840 -0.099 0.000 0.841 76 L CB 0.754 42.770 42.059 -0.072 0.000 1.225 76 L HN 0.565 nan 8.230 nan 0.000 0.414 77 Y N 4.521 124.847 120.300 0.044 0.000 2.341 77 Y HA 0.479 5.028 4.550 -0.002 0.000 0.338 77 Y C -0.131 175.753 175.900 -0.026 0.000 0.965 77 Y CA -0.754 57.352 58.100 0.010 0.000 1.108 77 Y CB 1.909 40.352 38.460 -0.028 0.000 1.180 77 Y HN 0.328 nan 8.280 nan 0.000 0.458 78 L N 4.550 125.834 121.223 0.102 0.000 2.282 78 L HA 0.612 4.951 4.340 -0.002 0.000 0.288 78 L C -0.809 175.973 176.870 -0.146 0.000 1.033 78 L CA -1.140 53.652 54.840 -0.080 0.000 0.807 78 L CB 1.254 43.265 42.059 -0.079 0.000 1.209 78 L HN 0.344 nan 8.230 nan 0.000 0.423 79 V N 3.528 123.275 119.914 -0.280 0.000 2.347 79 V HA 0.435 4.554 4.120 -0.002 0.000 0.280 79 V C -0.292 175.658 176.094 -0.239 0.000 1.021 79 V CA -0.320 61.870 62.300 -0.185 0.000 0.847 79 V CB 1.010 32.761 31.823 -0.120 0.000 0.990 79 V HN 0.403 nan 8.190 nan 0.000 0.444 80 F N 1.926 121.909 119.950 0.055 0.000 2.575 80 F HA 0.496 5.022 4.527 -0.002 0.000 0.330 80 F C 0.786 176.643 175.800 0.096 0.000 1.056 80 F CA -1.017 57.027 58.000 0.073 0.000 0.964 80 F CB 1.284 40.328 39.000 0.073 0.000 1.258 80 F HN 0.637 nan 8.300 nan 0.000 0.484 81 E N 0.893 121.277 120.200 0.307 0.000 2.415 81 E HA 0.082 4.431 4.350 -0.002 0.000 0.262 81 E C -1.374 175.371 176.600 0.242 0.000 1.038 81 E CA -0.278 56.260 56.400 0.229 0.000 0.921 81 E CB 0.753 30.548 29.700 0.157 0.000 0.950 81 E HN 0.460 nan 8.360 nan 0.000 0.438 82 F N 3.267 123.249 119.950 0.053 0.000 2.420 82 F HA 0.418 4.944 4.527 -0.002 0.000 0.342 82 F C -1.469 174.295 175.800 -0.060 0.000 1.113 82 F CA -0.945 57.042 58.000 -0.020 0.000 1.059 82 F CB 0.760 39.722 39.000 -0.063 0.000 1.128 82 F HN 0.395 nan 8.300 nan 0.000 0.475 83 L N 5.819 126.575 121.223 -0.778 0.000 2.330 83 L HA 0.356 4.695 4.340 -0.002 0.000 0.271 83 L C 0.374 176.588 176.870 -1.093 0.000 1.013 83 L CA -0.416 54.021 54.840 -0.672 0.000 0.816 83 L CB 1.690 43.562 42.059 -0.311 0.000 1.287 83 L HN 0.640 nan 8.230 nan 0.000 0.435 84 H N -0.706 118.045 119.070 -0.533 0.000 2.544 84 H HA 0.224 4.779 4.556 -0.002 0.000 0.269 84 H C -0.070 175.150 175.328 -0.181 0.000 0.970 84 H CA 0.433 56.295 56.048 -0.310 0.000 1.219 84 H CB 0.445 30.182 29.762 -0.041 0.000 1.421 84 H HN 0.490 nan 8.280 nan 0.000 0.555 85 Q N 0.804 120.544 119.800 -0.100 0.000 2.391 85 Q HA 0.211 4.549 4.340 -0.002 0.000 0.279 85 Q C -1.709 174.234 176.000 -0.095 0.000 1.028 85 Q CA -1.050 54.722 55.803 -0.052 0.000 0.836 85 Q CB 1.974 30.719 28.738 0.011 0.000 1.414 85 Q HN 0.277 nan 8.270 nan 0.000 0.397 86 D N 1.359 121.725 120.400 -0.057 0.000 2.326 86 D HA 0.152 4.791 4.640 -0.002 0.000 0.248 86 D C 0.539 176.835 176.300 -0.006 0.000 1.001 86 D CA -0.724 53.233 54.000 -0.071 0.000 0.961 86 D CB 0.921 41.674 40.800 -0.080 0.000 1.183 86 D HN 0.490 nan 8.370 nan 0.000 0.502 87 L N 0.472 121.676 121.223 -0.031 0.000 2.191 87 L HA -0.055 4.283 4.340 -0.002 0.000 0.212 87 L C 2.068 179.006 176.870 0.112 0.000 1.103 87 L CA 1.806 56.682 54.840 0.060 0.000 0.769 87 L CB -0.719 41.331 42.059 -0.014 0.000 0.908 87 L HN 0.663 nan 8.230 nan 0.000 0.438 88 K N -0.151 120.276 120.400 0.046 0.000 2.026 88 K HA -0.258 4.061 4.320 -0.002 0.000 0.208 88 K C 2.311 178.951 176.600 0.068 0.000 1.048 88 K CA 1.870 58.189 56.287 0.053 0.000 0.929 88 K CB -0.239 32.272 32.500 0.019 0.000 0.713 88 K HN 0.296 nan 8.250 nan 0.000 0.439 89 K N -0.484 119.958 120.400 0.070 0.000 2.057 89 K HA -0.178 4.141 4.320 -0.002 0.000 0.207 89 K C 2.024 178.691 176.600 0.112 0.000 1.049 89 K CA 1.455 57.786 56.287 0.074 0.000 0.931 89 K CB -0.273 32.269 32.500 0.070 0.000 0.714 89 K HN 0.183 nan 8.250 nan 0.000 0.440 90 F N 1.481 121.440 119.950 0.015 0.000 2.171 90 F HA -0.116 4.410 4.527 -0.002 0.000 0.300 90 F C 2.016 177.846 175.800 0.051 0.000 1.090 90 F CA 1.440 59.464 58.000 0.038 0.000 1.293 90 F CB -0.154 38.887 39.000 0.068 0.000 1.013 90 F HN 0.014 nan 8.300 nan 0.000 0.486 91 M N -0.122 119.488 119.600 0.017 0.000 2.067 91 M HA -0.241 4.237 4.480 -0.002 0.000 0.260 91 M C 1.891 178.134 176.300 -0.095 0.000 1.069 91 M CA 1.967 57.233 55.300 -0.057 0.000 1.117 91 M CB -0.589 32.041 32.600 0.051 0.000 1.334 91 M HN 0.023 nan 8.290 nan 0.000 0.407 92 D N 0.588 120.965 120.400 -0.038 0.000 2.116 92 D HA -0.156 4.483 4.640 -0.002 0.000 0.193 92 D C 1.839 178.096 176.300 -0.073 0.000 0.998 92 D CA 1.841 55.820 54.000 -0.034 0.000 0.836 92 D CB -0.364 40.435 40.800 -0.002 0.000 0.951 92 D HN 0.381 nan 8.370 nan 0.000 0.449 93 A N 0.076 122.837 122.820 -0.098 0.000 2.121 93 A HA -0.055 4.264 4.320 -0.002 0.000 0.218 93 A C 2.089 179.553 177.584 -0.200 0.000 1.154 93 A CA 1.137 53.101 52.037 -0.123 0.000 0.679 93 A CB -0.053 18.895 19.000 -0.088 0.000 0.795 93 A HN 0.120 nan 8.150 nan 0.000 0.458 94 S N -1.059 114.469 115.700 -0.287 0.000 2.554 94 S HA 0.380 4.849 4.470 -0.002 0.000 0.226 94 S C 1.653 176.154 174.600 -0.165 0.000 0.980 94 S CA 0.300 58.320 58.200 -0.300 0.000 0.939 94 S CB 0.376 63.274 63.200 -0.503 0.000 0.832 94 S HN 0.701 nan 8.310 nan 0.000 0.486 95 A N 1.300 124.049 122.820 -0.118 0.000 2.119 95 A HA 0.134 4.452 4.320 -0.002 0.000 0.217 95 A C 1.833 179.382 177.584 -0.059 0.000 1.153 95 A CA 0.641 52.632 52.037 -0.076 0.000 0.692 95 A CB -0.304 18.663 19.000 -0.054 0.000 0.799 95 A HN 0.394 nan 8.150 nan 0.000 0.458 96 L N -0.108 121.080 121.223 -0.058 0.000 2.072 96 L HA -0.089 4.250 4.340 -0.002 0.000 0.205 96 L C 2.692 179.538 176.870 -0.040 0.000 1.079 96 L CA 2.517 57.331 54.840 -0.043 0.000 0.752 96 L CB -1.263 40.774 42.059 -0.036 0.000 0.906 96 L HN 0.665 nan 8.230 nan 0.000 0.436 97 T N -3.978 110.548 114.554 -0.047 0.000 3.001 97 T HA 0.362 4.711 4.350 -0.002 0.000 0.251 97 T C 0.943 175.619 174.700 -0.039 0.000 1.040 97 T CA 0.374 62.452 62.100 -0.037 0.000 0.985 97 T CB 0.593 69.444 68.868 -0.028 0.000 1.011 97 T HN 0.414 nan 8.240 nan 0.000 0.509 98 G N 1.688 110.454 108.800 -0.056 0.000 2.731 98 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.686 98 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.686 98 G C -0.478 174.390 174.900 -0.054 0.000 1.395 98 G CA -0.598 44.471 45.100 -0.052 0.000 0.870 98 G HN 0.685 nan 8.290 nan 0.000 0.591 99 I N 2.611 123.157 120.570 -0.041 0.000 2.683 99 I HA 0.137 4.306 4.170 -0.002 0.000 0.286 99 I C -1.416 174.724 176.117 0.037 0.000 1.175 99 I CA -1.141 60.165 61.300 0.010 0.000 1.429 99 I CB 0.506 38.571 38.000 0.109 0.000 1.371 99 I HN 0.263 nan 8.210 nan 0.000 0.569 100 P HA -0.020 nan 4.420 nan 0.000 0.268 100 P C 0.522 177.844 177.300 0.038 0.000 1.205 100 P CA -0.362 62.754 63.100 0.026 0.000 0.771 100 P CB 0.709 32.419 31.700 0.017 0.000 0.858 101 L N 6.240 127.490 121.223 0.046 0.000 2.081 101 L HA -0.099 4.240 4.340 -0.002 0.000 0.212 101 L C -1.012 175.880 176.870 0.036 0.000 1.080 101 L CA 2.497 57.384 54.840 0.079 0.000 0.754 101 L CB -1.893 40.214 42.059 0.080 0.000 0.893 101 L HN 0.382 nan 8.230 nan 0.000 0.433 102 P HA -0.123 nan 4.420 nan 0.000 0.219 102 P C 1.816 179.075 177.300 -0.069 0.000 1.150 102 P CA 0.920 63.987 63.100 -0.056 0.000 0.814 102 P CB -0.023 31.641 31.700 -0.059 0.000 0.787 103 L N -0.985 120.187 121.223 -0.084 0.000 2.179 103 L HA -0.000 4.339 4.340 -0.002 0.000 0.208 103 L C 2.069 178.803 176.870 -0.225 0.000 1.096 103 L CA 1.408 56.110 54.840 -0.229 0.000 0.779 103 L CB -0.997 40.925 42.059 -0.229 0.000 0.922 103 L HN -0.145 nan 8.230 nan 0.000 0.443 104 I N -0.334 120.242 120.570 0.009 0.000 2.179 104 I HA -0.334 3.835 4.170 -0.002 0.000 0.242 104 I C 2.526 178.785 176.117 0.236 0.000 1.088 104 I CA 1.665 63.080 61.300 0.191 0.000 1.357 104 I CB -0.360 37.814 38.000 0.290 0.000 1.051 104 I HN 0.305 nan 8.210 nan 0.000 0.409 105 K N 0.439 120.948 120.400 0.182 0.000 2.097 105 K HA -0.192 4.127 4.320 -0.002 0.000 0.205 105 K C 2.344 179.103 176.600 0.264 0.000 1.050 105 K CA 1.661 58.073 56.287 0.208 0.000 0.938 105 K CB -0.065 32.362 32.500 -0.121 0.000 0.718 105 K HN 0.123 nan 8.250 nan 0.000 0.442 106 S N -0.377 115.391 115.700 0.113 0.000 2.356 106 S HA -0.160 4.309 4.470 -0.002 0.000 0.223 106 S C 1.894 176.667 174.600 0.288 0.000 1.032 106 S CA 1.004 59.284 58.200 0.134 0.000 1.005 106 S CB -0.389 62.804 63.200 -0.012 0.000 0.867 106 S HN 0.394 nan 8.310 nan 0.000 0.449 107 Y N 1.202 121.580 120.300 0.130 0.000 2.145 107 Y HA -0.027 4.522 4.550 -0.002 0.000 0.286 107 Y C 2.349 178.307 175.900 0.096 0.000 1.145 107 Y CA 0.704 58.860 58.100 0.095 0.000 1.148 107 Y CB -1.315 37.202 38.460 0.095 0.000 0.981 107 Y HN 0.304 nan 8.280 nan 0.000 0.507 108 L N -0.843 120.567 121.223 0.312 0.000 2.046 108 L HA -0.217 4.122 4.340 -0.002 0.000 0.208 108 L C 2.250 179.208 176.870 0.146 0.000 1.077 108 L CA 1.531 56.486 54.840 0.192 0.000 0.747 108 L CB -1.212 40.911 42.059 0.107 0.000 0.896 108 L HN 0.125 nan 8.230 nan 0.000 0.432 109 F N 0.237 120.171 119.950 -0.026 0.000 2.095 109 F HA -0.264 4.262 4.527 -0.002 0.000 0.298 109 F C 2.529 178.205 175.800 -0.207 0.000 1.104 109 F CA 2.067 59.820 58.000 -0.413 0.000 1.232 109 F CB -0.343 38.414 39.000 -0.404 0.000 0.987 109 F HN 0.231 nan 8.300 nan 0.000 0.475 110 Q N -0.108 119.699 119.800 0.012 0.000 2.119 110 Q HA -0.165 4.174 4.340 -0.002 0.000 0.201 110 Q C 2.342 178.279 176.000 -0.106 0.000 0.972 110 Q CA 1.701 57.474 55.803 -0.050 0.000 0.847 110 Q CB -0.263 28.523 28.738 0.081 0.000 0.903 110 Q HN 0.465 nan 8.270 nan 0.000 0.433 111 L N 0.196 121.381 121.223 -0.064 0.000 2.093 111 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 111 L C 2.245 179.044 176.870 -0.117 0.000 1.085 111 L CA 0.753 55.553 54.840 -0.067 0.000 0.755 111 L CB -0.353 41.691 42.059 -0.025 0.000 0.904 111 L HN 0.251 nan 8.230 nan 0.000 0.435 112 L N -0.644 120.481 121.223 -0.164 0.000 2.079 112 L HA -0.255 4.084 4.340 -0.002 0.000 0.210 112 L C 2.727 179.426 176.870 -0.286 0.000 1.081 112 L CA 1.304 56.019 54.840 -0.208 0.000 0.752 112 L CB -0.507 41.410 42.059 -0.238 0.000 0.896 112 L HN 0.361 nan 8.230 nan 0.000 0.433 113 Q N -0.292 119.282 119.800 -0.377 0.000 2.030 113 Q HA -0.181 4.158 4.340 -0.002 0.000 0.204 113 Q C 2.343 178.096 176.000 -0.411 0.000 0.986 113 Q CA 1.591 57.194 55.803 -0.334 0.000 0.843 113 Q CB -0.566 28.017 28.738 -0.258 0.000 0.904 113 Q HN 0.617 nan 8.270 nan 0.000 0.420 114 G N 1.169 109.724 108.800 -0.408 0.000 2.529 114 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.219 114 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.219 114 G C 1.308 175.961 174.900 -0.413 0.000 1.177 114 G CA 0.979 45.782 45.100 -0.495 0.000 0.773 114 G HN 0.128 nan 8.290 nan 0.000 0.573 115 L N 1.447 122.495 121.223 -0.293 0.000 2.017 115 L HA 0.040 4.379 4.340 -0.002 0.000 0.208 115 L C 3.375 179.940 176.870 -0.508 0.000 1.073 115 L CA 1.785 56.370 54.840 -0.425 0.000 0.745 115 L CB -1.216 40.644 42.059 -0.332 0.000 0.894 115 L HN 0.318 nan 8.230 nan 0.000 0.432 116 A N -1.008 121.649 122.820 -0.272 0.000 1.903 116 A HA -0.323 3.996 4.320 -0.002 0.000 0.219 116 A C 2.312 179.832 177.584 -0.107 0.000 1.191 116 A CA 2.144 54.103 52.037 -0.130 0.000 0.638 116 A CB -1.123 17.812 19.000 -0.107 0.000 0.823 116 A HN 0.403 nan 8.150 nan 0.000 0.451 117 F N 0.450 120.220 119.950 -0.301 0.000 2.026 117 F HA -0.267 4.259 4.527 -0.002 0.000 0.296 117 F C 2.598 178.343 175.800 -0.091 0.000 1.133 117 F CA 1.910 59.783 58.000 -0.212 0.000 1.188 117 F CB -0.887 37.878 39.000 -0.390 0.000 0.968 117 F HN 0.313 nan 8.300 nan 0.000 0.476 118 C N 0.126 119.265 119.300 -0.268 0.000 2.432 118 C HA -0.190 4.269 4.460 -0.002 0.000 0.277 118 C C 2.673 177.651 174.990 -0.019 0.000 1.249 118 C CA 1.477 60.330 59.018 -0.274 0.000 1.725 118 C CB -1.814 25.554 27.740 -0.619 0.000 2.028 118 C HN 0.568 nan 8.230 nan 0.000 0.477 119 H N 0.773 119.818 119.070 -0.041 0.000 2.387 119 H HA -0.150 4.405 4.556 -0.002 0.000 0.299 119 H C 2.461 177.736 175.328 -0.088 0.000 1.099 119 H CA 1.558 57.605 56.048 -0.000 0.000 1.315 119 H CB -0.083 29.702 29.762 0.037 0.000 1.380 119 H HN 0.613 nan 8.280 nan 0.000 0.513 120 S N 0.384 116.036 115.700 -0.081 0.000 2.447 120 S HA -0.149 4.320 4.470 -0.002 0.000 0.233 120 S C 1.199 175.558 174.600 -0.402 0.000 1.006 120 S CA 0.985 59.041 58.200 -0.241 0.000 0.957 120 S CB -0.302 62.699 63.200 -0.332 0.000 0.773 120 S HN 0.539 nan 8.310 nan 0.000 0.507 121 H N 1.056 119.991 119.070 -0.225 0.000 2.538 121 H HA 0.458 5.013 4.556 -0.002 0.000 0.286 121 H C 0.400 175.680 175.328 -0.081 0.000 1.035 121 H CA -0.110 55.823 56.048 -0.191 0.000 1.169 121 H CB 0.039 29.615 29.762 -0.310 0.000 1.417 121 H HN 0.303 nan 8.280 nan 0.000 0.567 122 R N -1.063 119.462 120.500 0.041 0.000 3.875 122 R HA -0.130 4.209 4.340 -0.002 0.000 0.321 122 R C -1.019 175.347 176.300 0.110 0.000 1.196 122 R CA 0.508 56.644 56.100 0.061 0.000 0.868 122 R CB -2.221 28.098 30.300 0.032 0.000 1.333 122 R HN 0.074 nan 8.270 nan 0.000 0.522 123 V N 2.258 122.273 119.914 0.167 0.000 2.398 123 V HA 0.511 4.629 4.120 -0.002 0.000 0.286 123 V C 0.491 176.851 176.094 0.443 0.000 1.026 123 V CA -0.642 61.799 62.300 0.235 0.000 0.868 123 V CB 1.440 33.375 31.823 0.188 0.000 0.982 123 V HN 0.225 nan 8.190 nan 0.000 0.443 124 L N 1.418 122.868 121.223 0.378 0.000 2.313 124 L HA 0.675 5.014 4.340 -0.002 0.000 0.268 124 L C 0.957 177.931 176.870 0.174 0.000 1.010 124 L CA -0.695 54.403 54.840 0.429 0.000 0.814 124 L CB 1.186 43.416 42.059 0.285 0.000 1.304 124 L HN 0.564 nan 8.230 nan 0.000 0.441 125 H N 0.191 119.138 119.070 -0.205 0.000 2.344 125 H HA 0.149 4.704 4.556 -0.002 0.000 0.307 125 H C 1.621 176.843 175.328 -0.178 0.000 1.057 125 H CA 1.420 57.085 56.048 -0.638 0.000 1.373 125 H CB 0.391 29.486 29.762 -1.112 0.000 1.421 125 H HN 0.814 nan 8.280 nan 0.000 0.532 126 R N -0.910 119.692 120.500 0.171 0.000 3.606 126 R HA -0.198 4.140 4.340 -0.002 0.000 0.439 126 R C -0.688 175.715 176.300 0.171 0.000 0.585 126 R CA 1.544 57.742 56.100 0.163 0.000 1.521 126 R CB -1.598 28.811 30.300 0.181 0.000 2.112 126 R HN 0.517 nan 8.270 nan 0.000 0.375 127 D N 0.590 121.197 120.400 0.345 0.000 2.895 127 D HA 0.284 4.923 4.640 -0.002 0.000 0.350 127 D C -0.197 176.071 176.300 -0.054 0.000 1.389 127 D CA -0.215 53.898 54.000 0.188 0.000 0.812 127 D CB 0.187 41.095 40.800 0.181 0.000 1.164 127 D HN 0.206 nan 8.370 nan 0.000 0.455 128 L N 1.535 122.580 121.223 -0.297 0.000 2.485 128 L HA 0.177 4.516 4.340 -0.002 0.000 0.275 128 L C 0.608 177.273 176.870 -0.342 0.000 1.207 128 L CA 0.588 55.132 54.840 -0.493 0.000 0.855 128 L CB 0.312 42.155 42.059 -0.359 0.000 1.114 128 L HN 0.182 nan 8.230 nan 0.000 0.485 129 K N 1.698 121.829 120.400 -0.450 0.000 2.625 129 K HA 0.352 4.671 4.320 -0.002 0.000 0.284 129 K C -2.806 173.512 176.600 -0.469 0.000 0.984 129 K CA -1.398 54.486 56.287 -0.671 0.000 0.865 129 K CB 1.240 33.535 32.500 -0.343 0.000 1.468 129 K HN -0.080 nan 8.250 nan 0.000 0.407 130 P HA -0.208 nan 4.420 nan 0.000 0.217 130 P C 0.617 177.825 177.300 -0.153 0.000 1.151 130 P CA 1.480 64.452 63.100 -0.214 0.000 0.849 130 P CB 0.138 31.783 31.700 -0.091 0.000 0.787 131 Q N -0.860 118.851 119.800 -0.148 0.000 2.364 131 Q HA -0.093 4.246 4.340 -0.002 0.000 0.207 131 Q C 0.907 176.832 176.000 -0.125 0.000 0.970 131 Q CA 1.136 56.870 55.803 -0.116 0.000 0.888 131 Q CB -0.961 27.713 28.738 -0.106 0.000 0.951 131 Q HN 0.477 nan 8.270 nan 0.000 0.469 132 N N -0.667 117.944 118.700 -0.150 0.000 2.275 132 N HA 0.106 4.845 4.740 -0.002 0.000 0.236 132 N C -0.834 174.592 175.510 -0.140 0.000 1.154 132 N CA -0.018 52.955 53.050 -0.128 0.000 0.866 132 N CB 0.211 38.655 38.487 -0.071 0.000 1.093 132 N HN 0.051 nan 8.380 nan 0.000 0.515 133 L N 1.112 122.239 121.223 -0.160 0.000 2.294 133 L HA 0.492 4.831 4.340 -0.002 0.000 0.283 133 L C -0.600 176.161 176.870 -0.183 0.000 1.015 133 L CA -0.701 54.038 54.840 -0.169 0.000 0.831 133 L CB 1.302 43.250 42.059 -0.184 0.000 1.217 133 L HN 0.030 nan 8.230 nan 0.000 0.420 134 L N 5.324 126.436 121.223 -0.185 0.000 2.325 134 L HA 0.658 4.997 4.340 -0.002 0.000 0.278 134 L C -0.161 176.572 176.870 -0.229 0.000 1.023 134 L CA -0.730 53.992 54.840 -0.197 0.000 0.811 134 L CB 2.030 43.975 42.059 -0.189 0.000 1.249 134 L HN 0.544 nan 8.230 nan 0.000 0.431 135 I N -0.312 120.121 120.570 -0.230 0.000 2.785 135 I HA 0.660 4.829 4.170 -0.002 0.000 0.302 135 I C -0.923 175.106 176.117 -0.147 0.000 1.069 135 I CA -0.675 60.475 61.300 -0.250 0.000 1.045 135 I CB 2.146 39.928 38.000 -0.363 0.000 1.236 135 I HN 0.634 nan 8.210 nan 0.000 0.429 136 N N 0.941 119.583 118.700 -0.096 0.000 3.002 136 N HA 0.387 5.126 4.740 -0.002 0.000 0.331 136 N C 0.508 175.998 175.510 -0.033 0.000 1.384 136 N CA -0.108 52.918 53.050 -0.039 0.000 0.780 136 N CB 0.463 38.948 38.487 -0.004 0.000 1.492 136 N HN 0.713 nan 8.380 nan 0.000 0.608 137 T N -3.329 111.214 114.554 -0.018 0.000 3.085 137 T HA 0.052 4.401 4.350 -0.002 0.000 0.263 137 T C 0.464 175.169 174.700 0.008 0.000 1.127 137 T CA 0.677 62.773 62.100 -0.007 0.000 1.103 137 T CB -0.287 68.572 68.868 -0.015 0.000 0.921 137 T HN 0.560 nan 8.240 nan 0.000 0.510 138 E N 1.223 121.428 120.200 0.009 0.000 2.479 138 E HA 0.262 4.611 4.350 -0.002 0.000 0.193 138 E C 1.494 178.110 176.600 0.027 0.000 1.049 138 E CA 0.364 56.772 56.400 0.015 0.000 0.870 138 E CB 0.007 29.714 29.700 0.012 0.000 0.944 138 E HN 0.689 nan 8.360 nan 0.000 0.492 139 G N 1.505 110.329 108.800 0.041 0.000 2.143 139 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.249 139 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.249 139 G C 0.420 175.421 174.900 0.168 0.000 0.981 139 G CA 0.176 45.330 45.100 0.091 0.000 0.665 139 G HN 0.519 nan 8.290 nan 0.000 0.528 140 A N -0.574 122.301 122.820 0.092 0.000 2.286 140 A HA 0.865 5.183 4.320 -0.002 0.000 0.286 140 A C 0.075 177.643 177.584 -0.025 0.000 1.097 140 A CA 0.121 52.195 52.037 0.061 0.000 0.821 140 A CB 1.050 20.056 19.000 0.010 0.000 1.076 140 A HN 1.476 nan 8.150 nan 0.000 0.490 141 I N 0.003 120.519 120.570 -0.090 0.000 2.686 141 I HA 0.551 4.720 4.170 -0.002 0.000 0.295 141 I C -1.038 174.993 176.117 -0.143 0.000 1.114 141 I CA -0.584 60.552 61.300 -0.274 0.000 1.038 141 I CB 1.869 39.482 38.000 -0.644 0.000 1.238 141 I HN 0.696 nan 8.210 nan 0.000 0.420 142 K N 7.034 127.350 120.400 -0.141 0.000 2.469 142 K HA 0.530 4.848 4.320 -0.002 0.000 0.254 142 K C -1.664 174.910 176.600 -0.042 0.000 0.939 142 K CA -0.830 55.419 56.287 -0.064 0.000 0.812 142 K CB 2.645 35.118 32.500 -0.044 0.000 1.301 142 K HN 0.450 nan 8.250 nan 0.000 0.433 143 L N 2.088 123.339 121.223 0.046 0.000 2.276 143 L HA 0.456 4.795 4.340 -0.002 0.000 0.286 143 L C -0.061 176.917 176.870 0.179 0.000 1.061 143 L CA -0.357 54.570 54.840 0.145 0.000 0.807 143 L CB 1.382 43.677 42.059 0.393 0.000 1.177 143 L HN 0.705 nan 8.230 nan 0.000 0.429 144 A N 1.765 124.646 122.820 0.101 0.000 2.340 144 A HA 0.630 4.949 4.320 -0.002 0.000 0.331 144 A C 0.011 177.661 177.584 0.111 0.000 1.140 144 A CA -0.369 51.668 52.037 0.000 0.000 0.801 144 A CB 0.831 19.745 19.000 -0.144 0.000 1.234 144 A HN 0.825 nan 8.150 nan 0.000 0.469 145 D N -1.172 119.209 120.400 -0.031 0.000 3.090 145 D HA -0.153 4.486 4.640 -0.002 0.000 0.215 145 D C -0.413 175.758 176.300 -0.215 0.000 1.140 145 D CA 1.110 55.102 54.000 -0.013 0.000 0.937 145 D CB -1.831 38.998 40.800 0.047 0.000 1.108 145 D HN 0.441 nan 8.370 nan 0.000 0.420 146 F N 0.838 120.719 119.950 -0.116 0.000 2.608 146 F HA 0.347 4.873 4.527 -0.002 0.000 0.380 146 F C 1.978 177.701 175.800 -0.127 0.000 1.083 146 F CA 2.091 59.988 58.000 -0.171 0.000 1.266 146 F CB 0.612 39.657 39.000 0.076 0.000 1.076 146 F HN 0.200 nan 8.300 nan 0.000 0.574 147 G N 3.634 112.412 108.800 -0.035 0.000 2.245 147 G HA2 -0.351 3.607 3.960 -0.002 0.000 0.264 147 G HA3 -0.351 3.607 3.960 -0.002 0.000 0.264 147 G C 0.948 175.791 174.900 -0.096 0.000 0.985 147 G CA 0.513 45.630 45.100 0.028 0.000 0.625 147 G HN 0.590 nan 8.290 nan 0.000 0.536 148 L N 1.022 122.169 121.223 -0.128 0.000 2.093 148 L HA 0.307 4.646 4.340 -0.002 0.000 0.208 148 L C 3.247 180.006 176.870 -0.185 0.000 1.085 148 L CA 2.711 57.438 54.840 -0.189 0.000 0.755 148 L CB -1.036 40.998 42.059 -0.042 0.000 0.904 148 L HN 0.493 nan 8.230 nan 0.000 0.435 149 A N -0.465 122.380 122.820 0.041 0.000 1.908 149 A HA -0.268 4.051 4.320 -0.002 0.000 0.218 149 A C 2.562 180.204 177.584 0.096 0.000 1.181 149 A CA 2.007 54.178 52.037 0.224 0.000 0.627 149 A CB -0.584 18.541 19.000 0.208 0.000 0.818 149 A HN 0.385 nan 8.150 nan 0.000 0.445 150 R N -0.498 120.000 120.500 -0.004 0.000 2.073 150 R HA -0.016 4.323 4.340 -0.002 0.000 0.229 150 R C 2.278 178.489 176.300 -0.147 0.000 1.120 150 R CA 1.285 57.365 56.100 -0.033 0.000 0.967 150 R CB -0.409 29.879 30.300 -0.019 0.000 0.862 150 R HN 0.419 nan 8.270 nan 0.000 0.436 151 A N 0.348 122.972 122.820 -0.326 0.000 2.019 151 A HA -0.031 4.288 4.320 -0.002 0.000 0.219 151 A C 0.362 177.478 177.584 -0.780 0.000 1.164 151 A CA 1.018 52.689 52.037 -0.609 0.000 0.644 151 A CB -0.155 18.323 19.000 -0.871 0.000 0.805 151 A HN 0.255 nan 8.150 nan 0.000 0.449 164 V N 2.458 122.310 119.914 -0.104 0.000 2.452 164 V HA 0.311 4.430 4.120 -0.002 0.000 0.286 164 V C 0.968 176.984 176.094 -0.130 0.000 0.995 164 V CA 1.636 63.871 62.300 -0.110 0.000 1.116 164 V CB -0.098 31.674 31.823 -0.085 0.000 0.954 164 V HN 0.580 nan 8.190 nan 0.000 0.473 165 T N 5.579 120.032 114.554 -0.168 0.000 2.851 165 T HA 0.411 4.760 4.350 -0.002 0.000 0.298 165 T C 0.814 175.445 174.700 -0.115 0.000 0.977 165 T CA -0.221 61.724 62.100 -0.258 0.000 1.126 165 T CB 0.295 68.910 68.868 -0.420 0.000 0.916 165 T HN 0.605 nan 8.240 nan 0.000 0.529 166 L N 3.739 124.919 121.223 -0.071 0.000 2.616 166 L HA 0.195 4.534 4.340 -0.002 0.000 0.229 166 L C 1.518 178.477 176.870 0.148 0.000 1.110 166 L CA -0.284 54.591 54.840 0.057 0.000 0.884 166 L CB -0.006 42.095 42.059 0.070 0.000 1.115 166 L HN 0.673 nan 8.230 nan 0.000 0.481 167 W N -0.109 121.076 121.300 -0.192 0.000 2.392 167 W HA -0.149 4.510 4.660 -0.002 0.000 0.279 167 W C 1.535 177.768 176.519 -0.477 0.000 1.225 167 W CA 0.521 57.605 57.345 -0.434 0.000 1.233 167 W CB -0.832 28.152 29.460 -0.793 0.000 1.122 167 W HN 0.202 nan 8.180 nan 0.000 0.561 168 Y N -0.745 119.774 120.300 0.366 0.000 2.555 168 Y HA 0.265 4.814 4.550 -0.002 0.000 0.259 168 Y C 1.138 177.249 175.900 0.352 0.000 1.179 168 Y CA -0.836 57.466 58.100 0.337 0.000 1.230 168 Y CB -0.539 38.039 38.460 0.198 0.000 1.146 168 Y HN -0.314 nan 8.280 nan 0.000 0.526 169 R N 1.857 122.531 120.500 0.290 0.000 2.347 169 R HA 0.535 4.873 4.340 -0.002 0.000 0.304 169 R C 0.204 176.449 176.300 -0.092 0.000 1.072 169 R CA -0.181 55.984 56.100 0.108 0.000 0.980 169 R CB 0.387 30.695 30.300 0.014 0.000 0.986 169 R HN 0.230 nan 8.270 nan 0.000 0.448 170 A N 6.532 129.169 122.820 -0.305 0.000 2.498 170 A HA 0.187 4.506 4.320 -0.002 0.000 0.239 170 A C -1.570 175.613 177.584 -0.668 0.000 1.068 170 A CA -1.215 50.289 52.037 -0.888 0.000 0.766 170 A CB 0.132 18.875 19.000 -0.428 0.000 1.003 170 A HN 0.776 nan 8.150 nan 0.000 0.497 171 P HA -0.185 nan 4.420 nan 0.000 0.220 171 P C 1.023 178.392 177.300 0.115 0.000 1.148 171 P CA 1.456 64.418 63.100 -0.230 0.000 0.803 171 P CB 0.086 31.790 31.700 0.006 0.000 0.782 172 E N 0.548 120.834 120.200 0.144 0.000 2.204 172 E HA -0.117 4.232 4.350 -0.002 0.000 0.194 172 E C 2.082 178.773 176.600 0.152 0.000 0.989 172 E CA 0.870 57.473 56.400 0.338 0.000 0.824 172 E CB -1.149 28.778 29.700 0.378 0.000 0.756 172 E HN 0.305 nan 8.360 nan 0.000 0.477 173 I N 0.996 121.546 120.570 -0.033 0.000 2.286 173 I HA -0.210 3.959 4.170 -0.002 0.000 0.245 173 I C 2.592 178.697 176.117 -0.019 0.000 1.104 173 I CA 0.812 62.054 61.300 -0.097 0.000 1.397 173 I CB -0.226 37.577 38.000 -0.328 0.000 1.072 173 I HN 0.010 nan 8.210 nan 0.000 0.417 174 L N 0.195 121.396 121.223 -0.037 0.000 2.201 174 L HA -0.140 4.199 4.340 -0.002 0.000 0.212 174 L C 2.044 178.945 176.870 0.053 0.000 1.105 174 L CA 0.962 55.789 54.840 -0.021 0.000 0.775 174 L CB -0.296 41.717 42.059 -0.076 0.000 0.913 174 L HN 0.277 nan 8.230 nan 0.000 0.440 175 L N -0.330 120.963 121.223 0.116 0.000 2.612 175 L HA 0.184 4.523 4.340 -0.002 0.000 0.230 175 L C 1.279 178.220 176.870 0.119 0.000 1.140 175 L CA 0.416 55.354 54.840 0.163 0.000 0.896 175 L CB -0.246 41.931 42.059 0.196 0.000 1.065 175 L HN 0.456 nan 8.230 nan 0.000 0.447 176 G N -0.492 108.366 108.800 0.097 0.000 2.132 176 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.234 176 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.234 176 G C 0.294 175.244 174.900 0.083 0.000 0.989 176 G CA -0.011 45.135 45.100 0.076 0.000 0.676 176 G HN 0.345 nan 8.290 nan 0.000 0.522 177 C N 2.062 121.444 119.300 0.136 0.000 2.648 177 C HA 0.511 4.970 4.460 -0.002 0.000 0.415 177 C C 2.021 177.091 174.990 0.133 0.000 1.366 177 C CA 0.412 59.523 59.018 0.154 0.000 1.756 177 C CB 0.119 28.011 27.740 0.253 0.000 2.549 177 C HN 0.560 nan 8.230 nan 0.000 0.597 178 K N 4.086 124.423 120.400 -0.105 0.000 2.379 178 K HA -0.002 4.317 4.320 -0.002 0.000 0.194 178 K C -0.290 175.878 176.600 -0.720 0.000 1.031 178 K CA 0.997 57.050 56.287 -0.391 0.000 1.037 178 K CB -0.023 32.132 32.500 -0.574 0.000 0.824 178 K HN 0.790 nan 8.250 nan 0.000 0.516 179 Y N 2.012 122.244 120.300 -0.113 0.000 2.685 179 Y HA 0.214 4.762 4.550 -0.002 0.000 0.339 179 Y C -0.143 175.668 175.900 -0.149 0.000 0.961 179 Y CA -2.179 55.807 58.100 -0.189 0.000 1.330 179 Y CB -0.533 37.884 38.460 -0.072 0.000 1.269 179 Y HN 0.013 nan 8.280 nan 0.000 0.566 180 Y N -1.210 119.170 120.300 0.133 0.000 2.258 180 Y HA 0.532 5.081 4.550 -0.002 0.000 0.345 180 Y C 0.854 176.814 175.900 0.101 0.000 1.303 180 Y CA -0.889 57.281 58.100 0.116 0.000 1.537 180 Y CB 0.279 38.791 38.460 0.087 0.000 1.383 180 Y HN 0.128 nan 8.280 nan 0.000 0.606 181 S N -1.373 114.515 115.700 0.314 0.000 2.798 181 S HA 0.278 4.746 4.470 -0.002 0.000 0.312 181 S C 1.016 175.684 174.600 0.114 0.000 1.122 181 S CA -0.222 58.073 58.200 0.158 0.000 0.949 181 S CB 0.792 64.052 63.200 0.100 0.000 1.235 181 S HN 0.950 nan 8.310 nan 0.000 0.552 182 T N -1.542 112.977 114.554 -0.058 0.000 2.849 182 T HA -0.090 4.259 4.350 -0.002 0.000 0.270 182 T C 1.998 176.609 174.700 -0.149 0.000 1.066 182 T CA 1.385 63.284 62.100 -0.335 0.000 1.130 182 T CB -1.243 67.084 68.868 -0.902 0.000 0.864 182 T HN 1.034 nan 8.240 nan 0.000 0.481 183 A N 1.860 124.676 122.820 -0.007 0.000 2.042 183 A HA -0.033 4.286 4.320 -0.002 0.000 0.222 183 A C 2.719 180.403 177.584 0.167 0.000 1.167 183 A CA 2.035 54.131 52.037 0.098 0.000 0.649 183 A CB -1.254 17.804 19.000 0.097 0.000 0.809 183 A HN 0.957 nan 8.150 nan 0.000 0.457 184 V N -2.091 117.911 119.914 0.147 0.000 2.515 184 V HA -0.206 3.913 4.120 -0.002 0.000 0.250 184 V C 1.720 177.950 176.094 0.227 0.000 1.058 184 V CA 2.385 64.770 62.300 0.141 0.000 1.064 184 V CB -0.797 31.029 31.823 0.005 0.000 0.675 184 V HN 0.413 nan 8.190 nan 0.000 0.461 185 D N 0.691 121.237 120.400 0.243 0.000 2.144 185 D HA -0.062 4.577 4.640 -0.002 0.000 0.200 185 D C 2.260 178.720 176.300 0.266 0.000 0.978 185 D CA 1.475 55.637 54.000 0.270 0.000 0.833 185 D CB -0.143 40.898 40.800 0.402 0.000 0.961 185 D HN 0.414 nan 8.370 nan 0.000 0.470 186 I N 0.585 121.331 120.570 0.292 0.000 2.163 186 I HA -0.241 3.928 4.170 -0.002 0.000 0.243 186 I C 2.406 178.660 176.117 0.228 0.000 1.085 186 I CA 0.852 62.295 61.300 0.238 0.000 1.347 186 I CB -1.079 37.055 38.000 0.223 0.000 1.044 186 I HN 0.290 nan 8.210 nan 0.000 0.408 187 W N 2.149 123.516 121.300 0.111 0.000 2.333 187 W HA -0.255 4.404 4.660 -0.002 0.000 0.316 187 W C 2.629 179.241 176.519 0.155 0.000 1.215 187 W CA 2.087 59.501 57.345 0.115 0.000 1.278 187 W CB -0.391 29.122 29.460 0.089 0.000 1.154 187 W HN 0.112 nan 8.180 nan 0.000 0.486 188 S N 1.221 117.176 115.700 0.424 0.000 2.359 188 S HA -0.253 4.216 4.470 -0.002 0.000 0.224 188 S C 1.698 176.404 174.600 0.177 0.000 1.035 188 S CA 1.708 60.114 58.200 0.343 0.000 1.018 188 S CB -0.931 62.418 63.200 0.249 0.000 0.876 188 S HN 0.274 nan 8.310 nan 0.000 0.448 189 L N 2.039 123.335 121.223 0.122 0.000 2.156 189 L HA 0.130 4.469 4.340 -0.002 0.000 0.208 189 L C 2.185 179.115 176.870 0.099 0.000 1.095 189 L CA 1.624 56.512 54.840 0.080 0.000 0.770 189 L CB -1.246 40.854 42.059 0.068 0.000 0.914 189 L HN 0.289 nan 8.230 nan 0.000 0.439 190 G N -1.145 107.685 108.800 0.050 0.000 2.418 190 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.217 190 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.217 190 G C 1.567 176.454 174.900 -0.023 0.000 1.158 190 G CA 1.020 46.137 45.100 0.027 0.000 0.771 190 G HN 0.521 nan 8.290 nan 0.000 0.545 191 C N 0.254 119.508 119.300 -0.077 0.000 2.425 191 C HA 0.089 4.548 4.460 -0.002 0.000 0.277 191 C C 2.826 177.885 174.990 0.115 0.000 1.280 191 C CA 0.343 59.337 59.018 -0.039 0.000 1.744 191 C CB -0.920 26.912 27.740 0.154 0.000 1.989 191 C HN 0.471 nan 8.230 nan 0.000 0.491 192 I N -0.012 120.671 120.570 0.188 0.000 2.252 192 I HA -0.164 4.005 4.170 -0.002 0.000 0.245 192 I C 2.446 178.679 176.117 0.194 0.000 1.102 192 I CA 1.315 62.710 61.300 0.159 0.000 1.385 192 I CB -0.573 37.443 38.000 0.026 0.000 1.064 192 I HN 0.228 nan 8.210 nan 0.000 0.414 193 F N 2.422 122.380 119.950 0.014 0.000 2.043 193 F HA -0.324 4.201 4.527 -0.002 0.000 0.297 193 F C 2.500 178.284 175.800 -0.026 0.000 1.121 193 F CA 1.501 59.509 58.000 0.013 0.000 1.199 193 F CB -0.970 38.017 39.000 -0.021 0.000 0.968 193 F HN 0.051 nan 8.300 nan 0.000 0.478 194 A N -0.198 122.507 122.820 -0.191 0.000 1.917 194 A HA -0.287 4.032 4.320 -0.002 0.000 0.219 194 A C 2.301 179.762 177.584 -0.206 0.000 1.182 194 A CA 1.978 53.804 52.037 -0.351 0.000 0.633 194 A CB -1.132 17.644 19.000 -0.374 0.000 0.819 194 A HN 0.628 nan 8.150 nan 0.000 0.448 195 E N -0.811 119.338 120.200 -0.085 0.000 2.106 195 E HA -0.160 4.189 4.350 -0.002 0.000 0.192 195 E C 2.073 178.681 176.600 0.014 0.000 0.984 195 E CA 1.154 57.538 56.400 -0.026 0.000 0.806 195 E CB -0.196 29.556 29.700 0.086 0.000 0.750 195 E HN 0.656 nan 8.360 nan 0.000 0.458 196 M N 0.102 119.745 119.600 0.073 0.000 2.117 196 M HA -0.170 4.309 4.480 -0.002 0.000 0.262 196 M C 2.316 178.648 176.300 0.053 0.000 1.065 196 M CA 1.133 56.500 55.300 0.111 0.000 1.114 196 M CB -0.067 32.668 32.600 0.225 0.000 1.361 196 M HN 0.105 nan 8.290 nan 0.000 0.408 197 V N 0.186 120.098 119.914 -0.004 0.000 2.261 197 V HA -0.242 3.877 4.120 -0.002 0.000 0.246 197 V C 2.523 178.571 176.094 -0.077 0.000 1.047 197 V CA 2.403 64.668 62.300 -0.058 0.000 1.015 197 V CB -1.244 30.462 31.823 -0.195 0.000 0.642 197 V HN 0.636 nan 8.190 nan 0.000 0.446 198 T N -2.703 111.784 114.554 -0.110 0.000 3.067 198 T HA 0.017 4.366 4.350 -0.002 0.000 0.257 198 T C 1.038 175.688 174.700 -0.084 0.000 1.105 198 T CA 0.367 62.399 62.100 -0.112 0.000 1.104 198 T CB -0.126 68.647 68.868 -0.158 0.000 0.925 198 T HN 0.541 nan 8.240 nan 0.000 0.498 199 R N -0.006 120.457 120.500 -0.061 0.000 3.656 199 R HA -0.114 4.225 4.340 -0.002 0.000 0.297 199 R C -0.014 176.256 176.300 -0.050 0.000 1.166 199 R CA 0.522 56.597 56.100 -0.041 0.000 0.799 199 R CB -2.202 28.073 30.300 -0.042 0.000 1.285 199 R HN 0.486 nan 8.270 nan 0.000 0.477 200 R N 0.029 120.483 120.500 -0.077 0.000 2.668 200 R HA 0.624 4.963 4.340 -0.002 0.000 0.272 200 R C -0.883 175.332 176.300 -0.143 0.000 1.019 200 R CA -0.096 55.940 56.100 -0.107 0.000 0.894 200 R CB 1.790 32.003 30.300 -0.144 0.000 1.228 200 R HN 0.180 nan 8.270 nan 0.000 0.460 201 A N 2.877 125.585 122.820 -0.187 0.000 2.511 201 A HA 0.041 4.360 4.320 -0.002 0.000 0.242 201 A C 0.879 178.222 177.584 -0.403 0.000 1.069 201 A CA -0.160 51.715 52.037 -0.270 0.000 0.763 201 A CB 0.319 18.963 19.000 -0.593 0.000 1.001 201 A HN 0.716 nan 8.150 nan 0.000 0.498 202 L N 1.905 122.854 121.223 -0.456 0.000 2.044 202 L HA 0.161 4.500 4.340 -0.002 0.000 0.205 202 L C 0.101 176.470 176.870 -0.835 0.000 1.075 202 L CA 1.895 56.284 54.840 -0.751 0.000 0.747 202 L CB -0.269 41.184 42.059 -1.010 0.000 0.903 202 L HN 0.601 nan 8.230 nan 0.000 0.435 203 F N 0.961 120.708 119.950 -0.339 0.000 2.622 203 F HA 0.402 4.928 4.527 -0.002 0.000 0.338 203 F C -2.202 173.250 175.800 -0.581 0.000 1.334 203 F CA -2.928 54.869 58.000 -0.338 0.000 1.179 203 F CB 0.174 39.086 39.000 -0.148 0.000 1.471 203 F HN 0.006 nan 8.300 nan 0.000 0.576 204 P HA 0.167 nan 4.420 nan 0.000 0.231 204 P C 0.584 177.498 177.300 -0.644 0.000 1.811 204 P CA 0.261 62.372 63.100 -1.650 0.000 1.051 204 P CB 0.477 31.192 31.700 -1.641 0.000 1.951 205 G N 2.401 111.085 108.800 -0.195 0.000 2.467 205 G HA2 0.210 4.169 3.960 -0.002 0.000 0.257 205 G HA3 0.210 4.169 3.960 -0.002 0.000 0.257 205 G C 0.450 175.461 174.900 0.186 0.000 1.227 205 G CA -0.424 44.681 45.100 0.009 0.000 0.835 205 G HN 0.352 nan 8.290 nan 0.000 0.556 206 D N -1.412 119.040 120.400 0.088 0.000 2.469 206 D HA 0.138 4.777 4.640 -0.002 0.000 0.215 206 D C 0.731 177.050 176.300 0.031 0.000 1.154 206 D CA 0.238 54.301 54.000 0.105 0.000 0.832 206 D CB 0.225 41.078 40.800 0.089 0.000 1.008 206 D HN 0.468 nan 8.370 nan 0.000 0.506 207 S N -1.491 114.204 115.700 -0.009 0.000 2.643 207 S HA 0.312 4.781 4.470 -0.002 0.000 0.270 207 S C 0.413 174.962 174.600 -0.084 0.000 1.166 207 S CA -0.781 57.392 58.200 -0.046 0.000 0.815 207 S CB 1.501 64.662 63.200 -0.065 0.000 1.139 207 S HN -0.139 nan 8.310 nan 0.000 0.472 208 E N -0.344 119.794 120.200 -0.102 0.000 2.150 208 E HA -0.038 4.311 4.350 -0.002 0.000 0.193 208 E C 1.430 177.889 176.600 -0.235 0.000 0.985 208 E CA 1.023 57.345 56.400 -0.130 0.000 0.814 208 E CB -0.194 29.446 29.700 -0.099 0.000 0.752 208 E HN 0.536 nan 8.360 nan 0.000 0.466 209 I N 1.249 121.641 120.570 -0.297 0.000 2.480 209 I HA -0.164 4.005 4.170 -0.002 0.000 0.251 209 I C 1.806 177.547 176.117 -0.627 0.000 1.124 209 I CA 1.192 62.152 61.300 -0.565 0.000 1.444 209 I CB 0.059 37.724 38.000 -0.559 0.000 1.098 209 I HN -0.067 nan 8.210 nan 0.000 0.428 210 D N -0.511 119.687 120.400 -0.338 0.000 2.144 210 D HA -0.265 4.374 4.640 -0.002 0.000 0.199 210 D C 2.130 178.306 176.300 -0.206 0.000 0.984 210 D CA 1.124 54.995 54.000 -0.216 0.000 0.834 210 D CB 0.018 40.749 40.800 -0.115 0.000 0.955 210 D HN 0.264 nan 8.370 nan 0.000 0.465 211 Q N -0.356 119.327 119.800 -0.195 0.000 2.050 211 Q HA -0.078 4.261 4.340 -0.002 0.000 0.202 211 Q C 1.942 177.769 176.000 -0.288 0.000 0.980 211 Q CA 1.045 56.749 55.803 -0.165 0.000 0.840 211 Q CB -0.614 28.066 28.738 -0.097 0.000 0.898 211 Q HN 0.340 nan 8.270 nan 0.000 0.424 212 L N -0.595 120.388 121.223 -0.401 0.000 2.046 212 L HA -0.077 4.262 4.340 -0.002 0.000 0.208 212 L C 1.886 178.306 176.870 -0.750 0.000 1.077 212 L CA 1.680 56.145 54.840 -0.625 0.000 0.747 212 L CB -0.768 40.864 42.059 -0.711 0.000 0.896 212 L HN 0.258 nan 8.230 nan 0.000 0.432 213 F N -0.167 119.351 119.950 -0.720 0.000 2.259 213 F HA -0.023 4.503 4.527 -0.002 0.000 0.298 213 F C 2.572 178.020 175.800 -0.587 0.000 1.088 213 F CA 0.634 58.250 58.000 -0.640 0.000 1.358 213 F CB -0.915 37.872 39.000 -0.356 0.000 1.040 213 F HN 0.122 nan 8.300 nan 0.000 0.505 214 R N 0.161 120.509 120.500 -0.252 0.000 2.096 214 R HA -0.139 4.200 4.340 -0.002 0.000 0.235 214 R C 2.216 178.349 176.300 -0.277 0.000 1.127 214 R CA 1.434 57.398 56.100 -0.227 0.000 0.968 214 R CB -0.469 29.766 30.300 -0.108 0.000 0.861 214 R HN 0.254 nan 8.270 nan 0.000 0.440 215 I N -0.055 120.229 120.570 -0.478 0.000 2.202 215 I HA -0.261 3.908 4.170 -0.002 0.000 0.242 215 I C 1.789 177.932 176.117 0.044 0.000 1.091 215 I CA 1.068 62.001 61.300 -0.613 0.000 1.368 215 I CB -0.299 37.418 38.000 -0.471 0.000 1.058 215 I HN 0.021 nan 8.210 nan 0.000 0.410 216 F N 1.514 121.445 119.950 -0.032 0.000 2.091 216 F HA -0.217 4.309 4.527 -0.002 0.000 0.299 216 F C 2.699 178.493 175.800 -0.011 0.000 1.103 216 F CA 1.392 59.459 58.000 0.112 0.000 1.228 216 F CB -1.370 37.744 39.000 0.191 0.000 0.984 216 F HN 0.028 nan 8.300 nan 0.000 0.477 217 R N -0.805 119.586 120.500 -0.181 0.000 2.120 217 R HA -0.107 4.232 4.340 -0.002 0.000 0.234 217 R C 2.068 178.323 176.300 -0.075 0.000 1.123 217 R CA 1.820 57.693 56.100 -0.379 0.000 0.975 217 R CB -0.664 29.230 30.300 -0.676 0.000 0.866 217 R HN 0.224 nan 8.270 nan 0.000 0.446 218 T N 0.157 114.719 114.554 0.014 0.000 2.901 218 T HA 0.056 4.405 4.350 -0.002 0.000 0.252 218 T C 1.131 175.877 174.700 0.075 0.000 1.035 218 T CA 0.577 62.704 62.100 0.045 0.000 1.142 218 T CB 0.158 69.127 68.868 0.169 0.000 0.869 218 T HN -0.028 nan 8.240 nan 0.000 0.442 219 L N 0.497 121.819 121.223 0.165 0.000 2.585 219 L HA 0.438 4.777 4.340 -0.002 0.000 0.226 219 L C 1.205 178.291 176.870 0.359 0.000 1.113 219 L CA 0.408 55.377 54.840 0.216 0.000 0.876 219 L CB -0.986 41.156 42.059 0.137 0.000 1.072 219 L HN 0.451 nan 8.230 nan 0.000 0.468 220 G N -0.279 108.723 108.800 0.336 0.000 2.785 220 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.686 220 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.686 220 G C -0.086 174.956 174.900 0.237 0.000 1.155 220 G CA -0.522 44.758 45.100 0.300 0.000 0.760 220 G HN -0.013 nan 8.290 nan 0.000 0.624 221 T N 5.121 119.706 114.554 0.052 0.000 2.867 221 T HA 0.432 4.781 4.350 -0.002 0.000 0.297 221 T C -1.287 173.135 174.700 -0.463 0.000 0.989 221 T CA 0.343 62.170 62.100 -0.455 0.000 1.159 221 T CB 0.950 69.629 68.868 -0.315 0.000 0.928 221 T HN 0.614 nan 8.240 nan 0.000 0.538 222 P HA 0.352 nan 4.420 nan 0.000 0.277 222 P C -0.920 176.227 177.300 -0.255 0.000 1.240 222 P CA -0.459 62.296 63.100 -0.574 0.000 0.798 222 P CB 0.829 32.064 31.700 -0.774 0.000 0.979 223 D N -0.793 119.529 120.400 -0.130 0.000 2.636 223 D HA 0.154 4.793 4.640 -0.002 0.000 0.275 223 D C 0.769 177.020 176.300 -0.082 0.000 1.130 223 D CA -0.611 53.323 54.000 -0.110 0.000 1.031 223 D CB 0.196 40.959 40.800 -0.062 0.000 1.451 223 D HN 0.075 nan 8.370 nan 0.000 0.505 224 E N -0.358 119.777 120.200 -0.108 0.000 2.209 224 E HA -0.073 4.276 4.350 -0.002 0.000 0.196 224 E C 1.972 178.573 176.600 0.000 0.000 0.993 224 E CA 0.667 57.020 56.400 -0.078 0.000 0.819 224 E CB -0.163 29.481 29.700 -0.093 0.000 0.745 224 E HN 0.376 nan 8.360 nan 0.000 0.477 225 V N 1.084 121.005 119.914 0.012 0.000 2.270 225 V HA -0.208 3.911 4.120 -0.002 0.000 0.245 225 V C 2.590 178.731 176.094 0.078 0.000 1.043 225 V CA 1.894 64.217 62.300 0.038 0.000 1.014 225 V CB -0.654 31.189 31.823 0.033 0.000 0.645 225 V HN 0.256 nan 8.190 nan 0.000 0.447 226 V N -4.752 115.229 119.914 0.111 0.000 3.235 226 V HA 0.078 4.197 4.120 -0.002 0.000 0.259 226 V C 0.743 176.989 176.094 0.253 0.000 1.133 226 V CA 0.441 62.842 62.300 0.168 0.000 1.128 226 V CB 0.071 32.022 31.823 0.214 0.000 0.757 226 V HN 0.608 nan 8.190 nan 0.000 0.469 227 W N 2.237 123.535 121.300 -0.003 0.000 2.073 227 W HA 0.574 5.233 4.660 -0.002 0.000 0.295 227 W C -3.338 173.157 176.519 -0.040 0.000 1.005 227 W CA -3.288 54.057 57.345 0.001 0.000 1.451 227 W CB 0.648 30.101 29.460 -0.011 0.000 1.515 227 W HN 0.109 nan 8.180 nan 0.000 0.341 228 P HA 0.163 nan 4.420 nan 0.000 0.258 228 P C 0.939 178.255 177.300 0.027 0.000 1.172 228 P CA 2.878 66.030 63.100 0.088 0.000 0.762 228 P CB 0.515 32.277 31.700 0.103 0.000 0.764 229 G N 2.007 110.725 108.800 -0.136 0.000 2.213 229 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.236 229 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.236 229 G C 1.059 175.688 174.900 -0.452 0.000 0.991 229 G CA 0.114 45.089 45.100 -0.208 0.000 0.629 229 G HN 0.500 nan 8.290 nan 0.000 0.517 230 V N 1.997 121.458 119.914 -0.755 0.000 2.317 230 V HA -0.213 3.906 4.120 -0.002 0.000 0.251 230 V C 3.087 178.647 176.094 -0.891 0.000 1.065 230 V CA 4.233 65.880 62.300 -1.088 0.000 1.049 230 V CB -0.616 30.520 31.823 -1.145 0.000 0.651 230 V HN 1.213 nan 8.190 nan 0.000 0.450 231 T N -3.561 110.455 114.554 -0.897 0.000 3.113 231 T HA -0.036 4.313 4.350 -0.002 0.000 0.263 231 T C 1.531 175.912 174.700 -0.531 0.000 1.143 231 T CA 1.339 62.719 62.100 -1.199 0.000 1.090 231 T CB -0.168 68.223 68.868 -0.795 0.000 0.922 231 T HN 0.458 nan 8.240 nan 0.000 0.521 232 S N 0.731 116.220 115.700 -0.352 0.000 2.540 232 S HA 0.410 4.879 4.470 -0.002 0.000 0.218 232 S C 0.654 175.191 174.600 -0.106 0.000 0.977 232 S CA -0.428 57.672 58.200 -0.167 0.000 0.918 232 S CB -0.225 62.896 63.200 -0.132 0.000 0.806 232 S HN 0.527 nan 8.310 nan 0.000 0.496 233 M N 1.808 121.328 119.600 -0.134 0.000 2.240 233 M HA 0.168 4.647 4.480 -0.002 0.000 0.333 233 M C -1.705 174.613 176.300 0.029 0.000 1.110 233 M CA -1.665 53.605 55.300 -0.050 0.000 1.173 233 M CB -0.316 32.233 32.600 -0.086 0.000 1.458 233 M HN -0.174 nan 8.290 nan 0.000 0.458 234 P HA -0.145 nan 4.420 nan 0.000 0.215 234 P C 0.186 177.508 177.300 0.038 0.000 1.153 234 P CA 1.436 64.554 63.100 0.031 0.000 0.853 234 P CB 0.182 31.899 31.700 0.028 0.000 0.788 235 D N -3.394 117.048 120.400 0.070 0.000 2.402 235 D HA 0.050 4.689 4.640 -0.002 0.000 0.216 235 D C 0.092 176.441 176.300 0.081 0.000 1.128 235 D CA -0.312 53.730 54.000 0.070 0.000 0.833 235 D CB -0.426 40.431 40.800 0.094 0.000 0.971 235 D HN 0.199 nan 8.370 nan 0.000 0.503 236 Y N 2.171 122.446 120.300 -0.043 0.000 2.346 236 Y HA 0.227 4.775 4.550 -0.002 0.000 0.330 236 Y C -0.136 175.477 175.900 -0.477 0.000 1.178 236 Y CA -0.052 57.952 58.100 -0.162 0.000 1.331 236 Y CB 0.574 38.959 38.460 -0.125 0.000 1.253 236 Y HN -0.374 nan 8.280 nan 0.000 0.529 237 K N 7.150 126.311 120.400 -2.066 0.000 2.443 237 K HA 0.280 4.598 4.320 -0.002 0.000 0.252 237 K C -2.471 173.282 176.600 -1.412 0.000 0.933 237 K CA -1.995 53.485 56.287 -1.345 0.000 0.792 237 K CB 1.702 33.604 32.500 -0.997 0.000 1.185 237 K HN 0.362 nan 8.250 nan 0.000 0.425 238 P HA -0.109 nan 4.420 nan 0.000 0.226 238 P C 0.904 178.071 177.300 -0.222 0.000 1.153 238 P CA 0.979 63.937 63.100 -0.238 0.000 0.777 238 P CB 0.288 31.954 31.700 -0.056 0.000 0.794 239 S N -2.426 113.111 115.700 -0.273 0.000 2.603 239 S HA 0.018 4.487 4.470 -0.002 0.000 0.220 239 S C 0.655 175.251 174.600 -0.007 0.000 0.967 239 S CA -0.252 57.874 58.200 -0.123 0.000 0.920 239 S CB -1.088 62.063 63.200 -0.081 0.000 0.773 239 S HN -0.149 nan 8.310 nan 0.000 0.529 240 F N 3.807 123.675 119.950 -0.138 0.000 2.635 240 F HA 0.270 4.796 4.527 -0.001 0.000 0.379 240 F C -1.997 173.629 175.800 -0.290 0.000 1.094 240 F CA -2.392 55.557 58.000 -0.085 0.000 1.300 240 F CB -0.727 38.272 39.000 -0.002 0.000 1.035 240 F HN 0.096 nan 8.300 nan 0.000 0.581 241 P HA 0.122 nan 4.420 nan 0.000 0.272 241 P C -1.082 175.719 177.300 -0.832 0.000 1.223 241 P CA -0.321 62.294 63.100 -0.809 0.000 0.784 241 P CB 0.507 31.312 31.700 -1.492 0.000 0.923 242 K N 2.089 122.100 120.400 -0.648 0.000 2.300 242 K HA 0.242 4.561 4.320 -0.002 0.000 0.264 242 K C -0.571 175.810 176.600 -0.366 0.000 1.083 242 K CA -0.280 55.782 56.287 -0.375 0.000 0.958 242 K CB 0.456 32.838 32.500 -0.197 0.000 1.318 242 K HN 0.445 nan 8.250 nan 0.000 0.448 243 W N 1.532 122.799 121.300 -0.054 0.000 2.381 243 W HA 0.446 5.105 4.660 -0.002 0.000 0.329 243 W C 0.439 176.962 176.519 0.005 0.000 1.157 243 W CA -1.195 56.141 57.345 -0.017 0.000 1.240 243 W CB 1.067 30.531 29.460 0.007 0.000 1.199 243 W HN 0.426 nan 8.180 nan 0.000 0.579 244 A N 3.061 126.026 122.820 0.241 0.000 2.316 244 A HA 0.431 4.750 4.320 -0.002 0.000 0.284 244 A C 0.286 177.974 177.584 0.173 0.000 1.115 244 A CA -0.637 51.498 52.037 0.163 0.000 0.812 244 A CB 0.426 19.493 19.000 0.111 0.000 1.064 244 A HN 0.688 nan 8.150 nan 0.000 0.489 245 R N 1.386 121.983 120.500 0.160 0.000 2.623 245 R HA 0.117 4.456 4.340 -0.002 0.000 0.271 245 R C -0.219 176.146 176.300 0.108 0.000 1.043 245 R CA 0.224 56.419 56.100 0.159 0.000 1.083 245 R CB 0.304 30.716 30.300 0.186 0.000 0.974 245 R HN 0.843 nan 8.270 nan 0.000 0.436 246 Q N 1.769 121.609 119.800 0.066 0.000 2.221 246 Q HA 0.145 4.484 4.340 -0.002 0.000 0.242 246 Q C -0.772 175.248 176.000 0.033 0.000 0.940 246 Q CA -0.698 55.117 55.803 0.021 0.000 0.896 246 Q CB 1.203 29.915 28.738 -0.043 0.000 1.226 246 Q HN 0.582 nan 8.270 nan 0.000 0.463 247 D N 0.632 121.054 120.400 0.037 0.000 2.302 247 D HA 0.034 4.673 4.640 -0.002 0.000 0.248 247 D C 0.466 176.799 176.300 0.056 0.000 1.094 247 D CA 0.043 54.099 54.000 0.095 0.000 0.897 247 D CB 0.684 41.528 40.800 0.074 0.000 1.200 247 D HN 0.419 nan 8.370 nan 0.000 0.429 248 F N 1.100 121.019 119.950 -0.052 0.000 2.269 248 F HA -0.194 4.331 4.527 -0.002 0.000 0.301 248 F C 2.704 178.445 175.800 -0.098 0.000 1.082 248 F CA 0.840 58.785 58.000 -0.092 0.000 1.360 248 F CB -0.450 38.480 39.000 -0.116 0.000 1.041 248 F HN 0.312 nan 8.300 nan 0.000 0.512 249 S N -0.408 115.342 115.700 0.083 0.000 2.419 249 S HA -0.248 4.221 4.470 -0.002 0.000 0.233 249 S C 2.027 176.607 174.600 -0.034 0.000 1.016 249 S CA 1.279 59.489 58.200 0.017 0.000 0.974 249 S CB -0.524 62.688 63.200 0.019 0.000 0.786 249 S HN 0.490 nan 8.310 nan 0.000 0.492 250 K N 0.536 120.905 120.400 -0.052 0.000 2.314 250 K HA 0.162 4.481 4.320 -0.002 0.000 0.198 250 K C 1.598 178.114 176.600 -0.139 0.000 1.045 250 K CA 0.652 56.891 56.287 -0.081 0.000 0.988 250 K CB 0.059 32.518 32.500 -0.068 0.000 0.783 250 K HN 0.341 nan 8.250 nan 0.000 0.484 251 V N 0.760 120.552 119.914 -0.203 0.000 2.649 251 V HA -0.083 4.035 4.120 -0.002 0.000 0.248 251 V C 1.299 177.224 176.094 -0.282 0.000 1.054 251 V CA 1.198 63.315 62.300 -0.305 0.000 1.073 251 V CB 0.959 32.469 31.823 -0.521 0.000 0.699 251 V HN 0.319 nan 8.190 nan 0.000 0.463 252 V N -2.357 117.424 119.914 -0.222 0.000 2.792 252 V HA 0.436 4.555 4.120 -0.002 0.000 0.360 252 V C -2.572 173.430 176.094 -0.152 0.000 1.306 252 V CA -1.586 60.584 62.300 -0.216 0.000 1.245 252 V CB 0.271 31.924 31.823 -0.283 0.000 1.382 252 V HN 0.286 nan 8.190 nan 0.000 0.636 253 P HA 0.324 nan 4.420 nan 0.000 0.269 253 P C -2.353 174.897 177.300 -0.083 0.000 1.209 253 P CA -0.703 62.348 63.100 -0.081 0.000 0.776 253 P CB 0.857 32.519 31.700 -0.065 0.000 0.876 254 P HA 0.219 nan 4.420 nan 0.000 0.262 254 P C 0.034 177.317 177.300 -0.029 0.000 1.651 254 P CA -0.648 62.429 63.100 -0.038 0.000 1.119 254 P CB 0.017 31.703 31.700 -0.024 0.000 1.552 255 L N 2.353 123.541 121.223 -0.058 0.000 2.578 255 L HA 0.029 4.368 4.340 -0.002 0.000 0.279 255 L C 0.486 177.347 176.870 -0.014 0.000 1.227 255 L CA 0.271 55.081 54.840 -0.050 0.000 0.900 255 L CB -0.357 41.602 42.059 -0.167 0.000 1.144 255 L HN 0.072 nan 8.230 nan 0.000 0.496 256 D N 2.068 122.496 120.400 0.046 0.000 2.369 256 D HA -0.008 4.631 4.640 -0.002 0.000 0.241 256 D C 0.819 177.138 176.300 0.032 0.000 1.271 256 D CA -0.059 53.974 54.000 0.056 0.000 0.942 256 D CB 0.413 41.275 40.800 0.104 0.000 1.129 256 D HN 0.631 nan 8.370 nan 0.000 0.476 257 E N -0.637 119.586 120.200 0.039 0.000 2.110 257 E HA -0.192 4.157 4.350 -0.002 0.000 0.193 257 E C 1.184 177.805 176.600 0.035 0.000 0.988 257 E CA 1.467 57.880 56.400 0.022 0.000 0.804 257 E CB -0.199 29.517 29.700 0.028 0.000 0.745 257 E HN 0.458 nan 8.360 nan 0.000 0.458 258 D N -0.901 119.567 120.400 0.112 0.000 2.097 258 D HA -0.094 4.544 4.640 -0.002 0.000 0.197 258 D C 1.855 178.143 176.300 -0.021 0.000 0.984 258 D CA 1.461 55.589 54.000 0.215 0.000 0.826 258 D CB -0.652 40.374 40.800 0.377 0.000 0.973 258 D HN 0.366 nan 8.370 nan 0.000 0.460 259 G N 0.680 109.349 108.800 -0.219 0.000 2.418 259 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.217 259 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.217 259 G C 1.778 176.425 174.900 -0.423 0.000 1.158 259 G CA 0.387 45.002 45.100 -0.809 0.000 0.771 259 G HN 0.218 nan 8.290 nan 0.000 0.545 260 R N 0.121 120.473 120.500 -0.247 0.000 2.075 260 R HA -0.002 4.337 4.340 -0.002 0.000 0.232 260 R C 2.941 179.045 176.300 -0.327 0.000 1.126 260 R CA 1.235 57.207 56.100 -0.213 0.000 0.963 260 R CB -0.496 29.748 30.300 -0.093 0.000 0.858 260 R HN 0.395 nan 8.270 nan 0.000 0.435 261 S N 1.166 116.730 115.700 -0.227 0.000 2.359 261 S HA -0.172 4.297 4.470 -0.002 0.000 0.223 261 S C 1.935 176.377 174.600 -0.263 0.000 1.039 261 S CA 1.435 59.527 58.200 -0.181 0.000 1.042 261 S CB -0.246 62.987 63.200 0.056 0.000 0.915 261 S HN 0.258 nan 8.310 nan 0.000 0.439 262 L N 1.262 122.201 121.223 -0.474 0.000 2.046 262 L HA 0.045 4.384 4.340 -0.002 0.000 0.208 262 L C 2.172 178.855 176.870 -0.312 0.000 1.077 262 L CA 1.828 56.275 54.840 -0.654 0.000 0.747 262 L CB -0.837 40.591 42.059 -1.052 0.000 0.896 262 L HN 0.489 nan 8.230 nan 0.000 0.432 263 L N -1.151 119.937 121.223 -0.226 0.000 2.093 263 L HA -0.135 4.204 4.340 -0.002 0.000 0.208 263 L C 2.654 179.374 176.870 -0.250 0.000 1.085 263 L CA 2.029 56.809 54.840 -0.101 0.000 0.755 263 L CB -0.904 41.085 42.059 -0.116 0.000 0.904 263 L HN 0.441 nan 8.230 nan 0.000 0.435 264 S N -1.019 114.319 115.700 -0.604 0.000 2.370 264 S HA -0.256 4.213 4.470 -0.002 0.000 0.226 264 S C 1.952 176.160 174.600 -0.652 0.000 1.033 264 S CA 1.681 59.343 58.200 -0.898 0.000 1.011 264 S CB -0.263 62.264 63.200 -1.122 0.000 0.852 264 S HN 0.704 nan 8.310 nan 0.000 0.457 265 Q N -0.314 119.194 119.800 -0.487 0.000 2.230 265 Q HA 0.072 4.410 4.340 -0.002 0.000 0.202 265 Q C 2.135 178.035 176.000 -0.167 0.000 0.963 265 Q CA 1.160 56.732 55.803 -0.385 0.000 0.866 265 Q CB -0.158 28.539 28.738 -0.068 0.000 0.931 265 Q HN 0.610 nan 8.270 nan 0.000 0.452 266 M N -0.159 119.360 119.600 -0.135 0.000 2.419 266 M HA -0.035 4.444 4.480 -0.002 0.000 0.264 266 M C 1.041 177.304 176.300 -0.061 0.000 1.082 266 M CA 0.972 56.252 55.300 -0.034 0.000 1.119 266 M CB 0.361 32.949 32.600 -0.019 0.000 1.398 266 M HN 0.125 nan 8.290 nan 0.000 0.453 267 L N -1.152 119.966 121.223 -0.174 0.000 2.872 267 L HA 0.213 4.552 4.340 -0.002 0.000 0.245 267 L C -0.143 176.734 176.870 0.011 0.000 1.211 267 L CA -0.413 54.276 54.840 -0.252 0.000 1.013 267 L CB -0.593 41.243 42.059 -0.372 0.000 1.326 267 L HN 0.184 nan 8.230 nan 0.000 0.525 268 H N -1.366 117.755 119.070 0.086 0.000 2.928 268 H HA -0.060 4.495 4.556 -0.002 0.000 0.338 268 H C 0.549 175.926 175.328 0.081 0.000 1.047 268 H CA 0.152 56.243 56.048 0.071 0.000 1.435 268 H CB 0.954 30.739 29.762 0.038 0.000 1.428 268 H HN 0.037 nan 8.280 nan 0.000 0.590 269 Y N 0.683 121.086 120.300 0.172 0.000 2.114 269 Y HA -0.200 4.349 4.550 -0.001 0.000 0.284 269 Y C 1.414 176.745 175.900 -0.950 0.000 1.143 269 Y CA 1.517 59.483 58.100 -0.224 0.000 1.135 269 Y CB -0.031 38.412 38.460 -0.028 0.000 0.980 269 Y HN 0.647 nan 8.280 nan 0.000 0.499 270 D N 0.634 120.680 120.400 -0.590 0.000 2.339 270 D HA 0.034 4.673 4.640 -0.002 0.000 0.256 270 D C -2.014 174.056 176.300 -0.383 0.000 1.214 270 D CA -2.062 51.417 54.000 -0.868 0.000 0.877 270 D CB 1.260 41.867 40.800 -0.322 0.000 1.111 270 D HN 0.026 nan 8.370 nan 0.000 0.478 271 P HA -0.081 nan 4.420 nan 0.000 0.222 271 P C 0.441 177.743 177.300 0.004 0.000 1.147 271 P CA 0.963 64.023 63.100 -0.067 0.000 0.790 271 P CB 0.248 31.966 31.700 0.029 0.000 0.780 272 N N -0.548 118.153 118.700 0.002 0.000 2.331 272 N HA -0.058 4.681 4.740 -0.002 0.000 0.180 272 N C 1.446 176.958 175.510 0.002 0.000 1.019 272 N CA 0.823 53.887 53.050 0.023 0.000 0.881 272 N CB -0.311 38.202 38.487 0.043 0.000 0.972 272 N HN 0.198 nan 8.380 nan 0.000 0.435 273 K N 0.263 120.637 120.400 -0.043 0.000 2.314 273 K HA 0.083 4.402 4.320 -0.002 0.000 0.198 273 K C 0.537 177.153 176.600 0.026 0.000 1.045 273 K CA -0.100 56.132 56.287 -0.091 0.000 0.988 273 K CB 0.306 32.633 32.500 -0.289 0.000 0.783 273 K HN 0.091 nan 8.250 nan 0.000 0.484 274 R N 2.055 122.615 120.500 0.100 0.000 2.585 274 R HA 0.056 4.395 4.340 -0.002 0.000 0.275 274 R C -0.005 176.398 176.300 0.172 0.000 1.018 274 R CA -0.014 56.211 56.100 0.208 0.000 1.072 274 R CB 0.250 30.655 30.300 0.174 0.000 0.953 274 R HN 0.099 nan 8.270 nan 0.000 0.419 275 I N 3.141 123.823 120.570 0.186 0.000 2.754 275 I HA -0.052 4.116 4.170 -0.002 0.000 0.285 275 I C 0.315 176.515 176.117 0.138 0.000 1.166 275 I CA 0.381 61.772 61.300 0.151 0.000 1.417 275 I CB 0.814 38.900 38.000 0.142 0.000 1.382 275 I HN 0.820 nan 8.210 nan 0.000 0.588 276 S N 5.675 121.452 115.700 0.127 0.000 2.632 276 S HA 0.413 4.882 4.470 -0.002 0.000 0.267 276 S C 1.035 175.721 174.600 0.143 0.000 1.276 276 S CA -0.187 58.093 58.200 0.134 0.000 0.998 276 S CB 1.659 64.924 63.200 0.108 0.000 0.953 276 S HN 0.807 nan 8.310 nan 0.000 0.547 277 A N 1.196 124.119 122.820 0.172 0.000 1.933 277 A HA -0.099 4.220 4.320 -0.002 0.000 0.218 277 A C 2.153 179.766 177.584 0.048 0.000 1.175 277 A CA 1.848 53.944 52.037 0.100 0.000 0.628 277 A CB -0.877 18.155 19.000 0.053 0.000 0.814 277 A HN 0.955 nan 8.150 nan 0.000 0.444 278 K N -0.437 119.999 120.400 0.061 0.000 2.062 278 K HA 0.030 4.349 4.320 -0.002 0.000 0.205 278 K C 2.076 178.718 176.600 0.070 0.000 1.051 278 K CA 1.125 57.435 56.287 0.038 0.000 0.941 278 K CB -0.305 32.218 32.500 0.039 0.000 0.719 278 K HN 0.330 nan 8.250 nan 0.000 0.440 279 A N 0.820 123.698 122.820 0.096 0.000 1.968 279 A HA 0.027 4.345 4.320 -0.002 0.000 0.217 279 A C 2.257 179.952 177.584 0.185 0.000 1.169 279 A CA 1.433 53.545 52.037 0.125 0.000 0.638 279 A CB -0.621 18.450 19.000 0.119 0.000 0.812 279 A HN 0.455 nan 8.150 nan 0.000 0.446 280 A N -0.031 122.899 122.820 0.183 0.000 1.933 280 A HA -0.043 4.275 4.320 -0.002 0.000 0.218 280 A C 2.047 179.864 177.584 0.389 0.000 1.175 280 A CA 1.396 53.594 52.037 0.270 0.000 0.628 280 A CB -0.575 18.546 19.000 0.202 0.000 0.814 280 A HN 0.475 nan 8.150 nan 0.000 0.444 281 L N -1.110 120.222 121.223 0.181 0.000 2.265 281 L HA -0.138 4.201 4.340 -0.002 0.000 0.215 281 L C 2.608 179.674 176.870 0.327 0.000 1.117 281 L CA 0.849 55.747 54.840 0.097 0.000 0.782 281 L CB -0.270 41.721 42.059 -0.113 0.000 0.914 281 L HN 0.435 nan 8.230 nan 0.000 0.441 282 A N -2.347 120.647 122.820 0.290 0.000 2.275 282 A HA -0.022 4.297 4.320 -0.002 0.000 0.212 282 A C 0.890 178.645 177.584 0.286 0.000 1.201 282 A CA -0.190 51.998 52.037 0.252 0.000 0.843 282 A CB -0.526 18.566 19.000 0.153 0.000 0.873 282 A HN 0.293 nan 8.150 nan 0.000 0.492 283 H N 0.710 119.975 119.070 0.325 0.000 2.790 283 H HA 0.104 4.659 4.556 -0.002 0.000 0.358 283 H C -1.818 173.638 175.328 0.213 0.000 1.103 283 H CA -1.130 55.063 56.048 0.243 0.000 1.426 283 H CB 1.176 31.076 29.762 0.229 0.000 1.424 283 H HN -0.015 nan 8.280 nan 0.000 0.599 284 P HA -0.162 nan 4.420 nan 0.000 0.219 284 P C 1.419 178.820 177.300 0.169 0.000 1.146 284 P CA 0.797 63.905 63.100 0.013 0.000 0.808 284 P CB -0.214 31.415 31.700 -0.119 0.000 0.779 285 F N -0.393 119.670 119.950 0.187 0.000 2.192 285 F HA -0.183 4.343 4.527 -0.002 0.000 0.301 285 F C 1.398 177.033 175.800 -0.276 0.000 1.079 285 F CA 1.431 59.357 58.000 -0.123 0.000 1.303 285 F CB -0.691 38.063 39.000 -0.411 0.000 1.024 285 F HN -0.167 nan 8.300 nan 0.000 0.494 286 F N -0.067 119.948 119.950 0.108 0.000 2.732 286 F HA 0.109 4.635 4.527 -0.002 0.000 0.303 286 F C 2.147 177.836 175.800 -0.185 0.000 1.110 286 F CA 0.264 58.188 58.000 -0.128 0.000 1.355 286 F CB -1.054 37.962 39.000 0.027 0.000 1.081 286 F HN 0.018 nan 8.300 nan 0.000 0.565 287 Q N 1.498 121.305 119.800 0.012 0.000 2.112 287 Q HA -0.217 4.122 4.340 -0.002 0.000 0.206 287 Q C 1.095 177.048 176.000 -0.078 0.000 0.987 287 Q CA 2.196 57.987 55.803 -0.020 0.000 0.858 287 Q CB -0.205 28.524 28.738 -0.015 0.000 0.905 287 Q HN 0.409 nan 8.270 nan 0.000 0.420 288 D N -0.989 119.335 120.400 -0.127 0.000 2.559 288 D HA 0.060 4.699 4.640 -0.002 0.000 0.234 288 D C -0.154 176.041 176.300 -0.175 0.000 1.226 288 D CA -0.352 53.567 54.000 -0.134 0.000 0.830 288 D CB -0.355 40.373 40.800 -0.121 0.000 1.028 288 D HN 0.125 nan 8.370 nan 0.000 0.492 289 V N 1.326 121.108 119.914 -0.220 0.000 2.872 289 V HA 0.378 4.497 4.120 -0.002 0.000 0.307 289 V C 0.387 176.348 176.094 -0.221 0.000 1.072 289 V CA 0.847 62.988 62.300 -0.265 0.000 1.148 289 V CB 0.920 32.458 31.823 -0.475 0.000 0.954 289 V HN 0.637 nan 8.190 nan 0.000 0.490 290 T N 3.149 117.606 114.554 -0.163 0.000 2.778 290 T HA 0.477 4.826 4.350 -0.002 0.000 0.293 290 T C -0.702 173.954 174.700 -0.075 0.000 1.144 290 T CA -0.881 61.154 62.100 -0.108 0.000 1.010 290 T CB 1.636 70.454 68.868 -0.084 0.000 1.325 290 T HN 0.647 nan 8.240 nan 0.000 0.515 291 K N 1.967 122.340 120.400 -0.045 0.000 2.562 291 K HA 0.456 4.775 4.320 -0.002 0.000 0.206 291 K C -2.593 173.988 176.600 -0.032 0.000 1.033 291 K CA -1.762 54.512 56.287 -0.021 0.000 1.029 291 K CB 0.353 32.857 32.500 0.007 0.000 1.393 291 K HN 0.428 nan 8.250 nan 0.000 0.539 292 P HA 0.007 nan 4.420 nan 0.000 0.274 292 P C -0.822 176.454 177.300 -0.040 0.000 1.246 292 P CA -0.742 62.329 63.100 -0.049 0.000 0.795 292 P CB 0.803 32.464 31.700 -0.065 0.000 1.006 293 V N -0.583 119.321 119.914 -0.016 0.000 2.407 293 V HA 0.555 4.674 4.120 -0.002 0.000 0.278 293 V C -2.219 173.892 176.094 0.028 0.000 1.037 293 V CA -1.918 60.384 62.300 0.003 0.000 0.900 293 V CB 0.571 32.401 31.823 0.012 0.000 0.983 293 V HN 0.467 nan 8.190 nan 0.000 0.459 294 P HA 0.230 nan 4.420 nan 0.000 0.276 294 P C -0.745 176.675 177.300 0.199 0.000 1.252 294 P CA -0.280 62.885 63.100 0.109 0.000 0.802 294 P CB 0.508 32.198 31.700 -0.017 0.000 1.035 295 H N 1.683 120.837 119.070 0.138 0.000 2.761 295 H HA 0.329 4.884 4.556 -0.002 0.000 0.284 295 H C -0.680 174.756 175.328 0.180 0.000 1.105 295 H CA -0.793 55.326 56.048 0.119 0.000 1.352 295 H CB 0.101 29.918 29.762 0.091 0.000 1.423 295 H HN 0.124 nan 8.280 nan 0.000 0.464 296 L N 3.473 124.731 121.223 0.058 0.000 2.334 296 L HA 0.529 4.868 4.340 -0.002 0.000 0.276 296 L C -0.219 176.587 176.870 -0.107 0.000 1.014 296 L CA -0.952 53.885 54.840 -0.005 0.000 0.815 296 L CB 1.494 43.580 42.059 0.044 0.000 1.268 296 L HN 0.488 nan 8.230 nan 0.000 0.428 297 R N 2.944 123.396 120.500 -0.079 0.000 2.246 297 R HA 0.718 5.057 4.340 -0.002 0.000 0.332 297 R C -0.834 175.475 176.300 0.015 0.000 0.974 297 R CA -0.445 55.623 56.100 -0.053 0.000 0.837 297 R CB 1.014 31.272 30.300 -0.070 0.000 1.145 297 R HN 0.629 nan 8.270 nan 0.000 0.467 298 L N 0.000 121.239 121.223 0.026 0.000 2.949 298 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 298 L CA 0.000 54.876 54.840 0.059 0.000 0.813 298 L CB 0.000 42.081 42.059 0.037 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502