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 2vtj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX XXXXXSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE XXXXXXXXXX XXXVTLWYRA 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 0.000 176.273 176.300 -0.046 0.000 1.140 1 M CA 0.000 55.160 55.300 -0.233 0.000 0.988 1 M CB 0.000 32.489 32.600 -0.185 0.000 1.302 2 E N 0.339 120.517 120.200 -0.038 0.000 2.358 2 E HA 0.048 4.397 4.350 -0.002 0.000 0.195 2 E C 0.753 177.312 176.600 -0.069 0.000 1.010 2 E CA 0.908 57.282 56.400 -0.044 0.000 0.856 2 E CB -0.113 29.560 29.700 -0.045 0.000 0.795 2 E HN 0.459 nan 8.360 nan 0.000 0.504 3 N N -0.162 118.486 118.700 -0.087 0.000 2.461 3 N HA 0.084 4.823 4.740 -0.002 0.000 0.188 3 N C -0.771 174.387 175.510 -0.587 0.000 1.134 3 N CA 0.469 53.340 53.050 -0.298 0.000 0.878 3 N CB 0.237 38.517 38.487 -0.346 0.000 0.972 3 N HN 0.076 nan 8.380 nan 0.000 0.456 4 F N -0.140 119.739 119.950 -0.119 0.000 2.640 4 F HA 0.341 4.867 4.527 -0.002 0.000 0.324 4 F C -0.322 175.411 175.800 -0.112 0.000 1.077 4 F CA -1.051 56.879 58.000 -0.116 0.000 0.965 4 F CB 1.435 40.348 39.000 -0.145 0.000 1.351 4 F HN -0.172 nan 8.300 nan 0.000 0.487 5 Q N 0.804 120.672 119.800 0.114 0.000 2.374 5 Q HA 0.399 4.738 4.340 -0.002 0.000 0.250 5 Q C -1.793 174.221 176.000 0.023 0.000 0.918 5 Q CA -1.079 54.739 55.803 0.025 0.000 0.778 5 Q CB 1.596 30.332 28.738 -0.004 0.000 1.328 5 Q HN 0.488 nan 8.270 nan 0.000 0.445 6 K N 1.700 122.086 120.400 -0.023 0.000 2.472 6 K HA -0.012 4.307 4.320 -0.002 0.000 0.280 6 K C 1.179 177.805 176.600 0.043 0.000 1.028 6 K CA 0.471 56.760 56.287 0.004 0.000 1.045 6 K CB 1.030 33.489 32.500 -0.069 0.000 0.902 6 K HN 0.640 nan 8.250 nan 0.000 0.478 7 V N 0.357 120.302 119.914 0.052 0.000 2.725 7 V HA -0.004 4.115 4.120 -0.002 0.000 0.247 7 V C 0.317 176.452 176.094 0.069 0.000 1.058 7 V CA 0.975 63.294 62.300 0.031 0.000 1.080 7 V CB -0.764 31.045 31.823 -0.024 0.000 0.713 7 V HN 0.982 nan 8.190 nan 0.000 0.465 8 E N -0.803 119.473 120.200 0.126 0.000 2.381 8 E HA 0.306 4.654 4.350 -0.002 0.000 0.281 8 E C -1.120 175.563 176.600 0.138 0.000 1.151 8 E CA -0.912 55.568 56.400 0.133 0.000 0.904 8 E CB 0.831 30.572 29.700 0.069 0.000 1.234 8 E HN 0.150 nan 8.360 nan 0.000 0.427 9 K N 1.978 122.392 120.400 0.023 0.000 2.298 9 K HA 0.309 4.628 4.320 -0.002 0.000 0.280 9 K C 0.513 177.055 176.600 -0.098 0.000 1.032 9 K CA -0.040 56.114 56.287 -0.221 0.000 0.958 9 K CB 0.458 32.802 32.500 -0.260 0.000 0.978 9 K HN 0.637 nan 8.250 nan 0.000 0.472 10 I N -0.163 120.346 120.570 -0.101 0.000 4.338 10 I HA 0.426 4.595 4.170 -0.002 0.000 0.329 10 I C 0.291 176.380 176.117 -0.046 0.000 1.378 10 I CA -0.631 60.659 61.300 -0.018 0.000 1.170 10 I CB 1.196 39.243 38.000 0.078 0.000 1.206 10 I HN 0.577 nan 8.210 nan 0.000 0.432 11 G N 1.480 110.220 108.800 -0.100 0.000 2.519 11 G HA2 0.462 4.421 3.960 -0.002 0.000 0.292 11 G HA3 0.462 4.421 3.960 -0.002 0.000 0.292 11 G C -1.962 172.868 174.900 -0.116 0.000 1.507 11 G CA -0.516 44.531 45.100 -0.089 0.000 0.806 11 G HN 0.063 nan 8.290 nan 0.000 0.523 12 E N 0.903 121.050 120.200 -0.088 0.000 2.141 12 E HA 0.523 4.871 4.350 -0.002 0.000 0.259 12 E C 0.578 177.138 176.600 -0.068 0.000 0.883 12 E CA -0.571 55.784 56.400 -0.075 0.000 0.744 12 E CB 1.541 31.201 29.700 -0.067 0.000 1.150 12 E HN 0.722 nan 8.360 nan 0.000 0.420 13 G N 1.016 109.783 108.800 -0.054 0.000 2.525 13 G HA2 0.120 4.078 3.960 -0.002 0.000 0.287 13 G HA3 0.120 4.078 3.960 -0.002 0.000 0.287 13 G C 0.801 175.630 174.900 -0.118 0.000 1.350 13 G CA -0.296 44.759 45.100 -0.075 0.000 1.039 13 G HN 0.326 nan 8.290 nan 0.000 0.513 14 T N -0.605 113.808 114.554 -0.234 0.000 2.915 14 T HA -0.063 4.285 4.350 -0.002 0.000 0.269 14 T C 0.706 175.180 174.700 -0.376 0.000 1.071 14 T CA 1.333 63.196 62.100 -0.396 0.000 1.132 14 T CB -0.285 68.180 68.868 -0.671 0.000 0.878 14 T HN 0.340 nan 8.240 nan 0.000 0.479 15 Y N 1.012 121.303 120.300 -0.014 0.000 2.774 15 Y HA 0.510 5.059 4.550 -0.002 0.000 0.305 15 Y C 1.212 177.112 175.900 0.000 0.000 1.067 15 Y CA -0.693 57.403 58.100 -0.007 0.000 1.304 15 Y CB -0.120 38.341 38.460 0.002 0.000 1.209 15 Y HN 0.265 nan 8.280 nan 0.000 0.543 16 G N -0.414 108.444 108.800 0.097 0.000 2.685 16 G HA2 -0.093 3.865 3.960 -0.002 0.000 0.387 16 G HA3 -0.093 3.865 3.960 -0.002 0.000 0.387 16 G C -0.470 174.463 174.900 0.054 0.000 1.324 16 G CA -0.820 44.323 45.100 0.072 0.000 0.878 16 G HN 0.557 nan 8.290 nan 0.000 0.527 17 V N -2.096 117.852 119.914 0.057 0.000 3.096 17 V HA 0.667 4.786 4.120 -0.002 0.000 0.306 17 V C 0.828 176.928 176.094 0.010 0.000 1.088 17 V CA -0.127 62.158 62.300 -0.024 0.000 1.129 17 V CB 1.289 33.054 31.823 -0.098 0.000 1.014 17 V HN 1.517 nan 8.190 nan 0.000 0.486 18 V N 4.059 123.885 119.914 -0.147 0.000 2.531 18 V HA 0.544 4.663 4.120 -0.002 0.000 0.301 18 V C -0.980 175.016 176.094 -0.163 0.000 1.034 18 V CA -0.402 61.885 62.300 -0.022 0.000 0.865 18 V CB 1.286 33.111 31.823 0.004 0.000 0.995 18 V HN 0.877 nan 8.190 nan 0.000 0.424 19 Y N 2.046 122.399 120.300 0.088 0.000 2.446 19 Y HA 0.491 5.040 4.550 -0.002 0.000 0.345 19 Y C 0.265 176.214 175.900 0.081 0.000 0.984 19 Y CA -0.851 57.291 58.100 0.070 0.000 1.058 19 Y CB 2.001 40.488 38.460 0.045 0.000 1.220 19 Y HN 0.479 nan 8.280 nan 0.000 0.455 20 K N 2.311 122.835 120.400 0.207 0.000 2.339 20 K HA 0.724 5.043 4.320 -0.002 0.000 0.286 20 K C -0.995 175.629 176.600 0.040 0.000 1.050 20 K CA -0.046 56.267 56.287 0.044 0.000 0.956 20 K CB 0.345 32.774 32.500 -0.118 0.000 0.990 20 K HN 0.833 nan 8.250 nan 0.000 0.475 21 A N 4.231 127.054 122.820 0.005 0.000 2.587 21 A HA 0.521 4.839 4.320 -0.002 0.000 0.293 21 A C -1.442 176.185 177.584 0.072 0.000 1.087 21 A CA -0.900 51.173 52.037 0.061 0.000 0.692 21 A CB 1.513 20.567 19.000 0.090 0.000 1.291 21 A HN 0.819 nan 8.150 nan 0.000 0.407 22 R N 1.601 122.158 120.500 0.096 0.000 2.494 22 R HA 0.268 4.607 4.340 -0.002 0.000 0.305 22 R C -0.940 175.383 176.300 0.037 0.000 0.959 22 R CA -0.665 55.470 56.100 0.058 0.000 0.864 22 R CB 0.956 31.247 30.300 -0.015 0.000 1.159 22 R HN 0.821 nan 8.270 nan 0.000 0.446 23 N N 3.638 122.321 118.700 -0.028 0.000 2.429 23 N HA -0.049 4.690 4.740 -0.002 0.000 0.271 23 N C 0.033 175.384 175.510 -0.265 0.000 1.272 23 N CA 0.518 53.357 53.050 -0.352 0.000 0.921 23 N CB 0.900 39.234 38.487 -0.255 0.000 1.128 23 N HN 0.613 nan 8.380 nan 0.000 0.481 24 K N 2.857 123.066 120.400 -0.317 0.000 2.360 24 K HA -0.114 4.205 4.320 -0.002 0.000 0.201 24 K C 1.483 177.984 176.600 -0.165 0.000 1.046 24 K CA 1.009 57.179 56.287 -0.196 0.000 0.945 24 K CB 0.097 32.488 32.500 -0.181 0.000 0.750 24 K HN 0.557 nan 8.250 nan 0.000 0.464 25 L N -1.449 119.655 121.223 -0.198 0.000 2.121 25 L HA 0.049 4.387 4.340 -0.002 0.000 0.200 25 L C 2.489 179.296 176.870 -0.105 0.000 1.132 25 L CA 1.024 55.782 54.840 -0.136 0.000 0.782 25 L CB -1.775 40.203 42.059 -0.135 0.000 0.940 25 L HN -0.039 nan 8.230 nan 0.000 0.458 26 T N -2.085 112.405 114.554 -0.106 0.000 2.869 26 T HA -0.038 4.310 4.350 -0.002 0.000 0.270 26 T C 1.705 176.375 174.700 -0.050 0.000 1.082 26 T CA 1.195 63.257 62.100 -0.064 0.000 1.123 26 T CB -1.093 67.747 68.868 -0.046 0.000 0.856 26 T HN 0.948 nan 8.240 nan 0.000 0.499 27 G N 1.970 110.731 108.800 -0.066 0.000 2.189 27 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.267 27 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.267 27 G C -0.070 174.815 174.900 -0.025 0.000 0.975 27 G CA 0.506 45.579 45.100 -0.046 0.000 0.644 27 G HN 1.140 nan 8.290 nan 0.000 0.537 28 E N 0.121 120.314 120.200 -0.013 0.000 2.392 28 E HA 0.452 4.801 4.350 -0.002 0.000 0.264 28 E C -0.100 176.517 176.600 0.029 0.000 1.024 28 E CA -0.640 55.773 56.400 0.020 0.000 0.903 28 E CB 1.516 31.242 29.700 0.044 0.000 0.963 28 E HN 0.167 nan 8.360 nan 0.000 0.432 29 V N 4.018 123.941 119.914 0.015 0.000 2.432 29 V HA 0.300 4.418 4.120 -0.002 0.000 0.275 29 V C 0.306 176.417 176.094 0.029 0.000 1.043 29 V CA -0.387 61.882 62.300 -0.051 0.000 0.925 29 V CB 0.802 32.520 31.823 -0.176 0.000 0.985 29 V HN 0.637 nan 8.190 nan 0.000 0.466 30 V N 2.446 122.395 119.914 0.059 0.000 3.141 30 V HA 1.011 5.130 4.120 -0.002 0.000 0.312 30 V C -0.095 176.134 176.094 0.224 0.000 1.157 30 V CA -1.097 61.315 62.300 0.186 0.000 1.041 30 V CB 1.970 33.906 31.823 0.188 0.000 1.071 30 V HN 0.952 nan 8.190 nan 0.000 0.441 31 A N 2.379 125.403 122.820 0.340 0.000 2.301 31 A HA 0.784 5.103 4.320 -0.002 0.000 0.298 31 A C -0.588 177.141 177.584 0.241 0.000 1.185 31 A CA -0.558 51.686 52.037 0.345 0.000 0.830 31 A CB 0.615 19.831 19.000 0.359 0.000 1.112 31 A HN 1.097 nan 8.150 nan 0.000 0.508 32 L N 2.862 124.207 121.223 0.203 0.000 2.319 32 L HA 0.445 4.784 4.340 -0.002 0.000 0.281 32 L C -0.364 176.661 176.870 0.258 0.000 1.005 32 L CA -0.394 54.517 54.840 0.119 0.000 0.828 32 L CB 1.386 43.427 42.059 -0.030 0.000 1.227 32 L HN 0.770 nan 8.230 nan 0.000 0.415 33 K N 5.167 125.719 120.400 0.254 0.000 2.265 33 K HA 0.380 4.699 4.320 -0.002 0.000 0.267 33 K C -0.872 175.852 176.600 0.206 0.000 0.994 33 K CA -0.667 55.778 56.287 0.263 0.000 0.860 33 K CB 1.245 33.938 32.500 0.321 0.000 1.099 33 K HN 0.506 nan 8.250 nan 0.000 0.448 34 K N 4.290 124.807 120.400 0.195 0.000 2.227 34 K HA 0.307 4.625 4.320 -0.002 0.000 0.280 34 K C -0.050 176.536 176.600 -0.024 0.000 1.041 34 K CA -0.788 55.500 56.287 0.001 0.000 0.905 34 K CB 1.001 33.545 32.500 0.073 0.000 1.068 34 K HN 0.343 nan 8.250 nan 0.000 0.470 35 I N 3.884 124.375 120.570 -0.132 0.000 2.474 35 I HA 0.339 4.508 4.170 -0.002 0.000 0.287 35 I C 0.492 176.584 176.117 -0.042 0.000 1.048 35 I CA 0.161 61.423 61.300 -0.064 0.000 1.383 35 I CB 0.424 38.356 38.000 -0.114 0.000 1.412 35 I HN 0.665 nan 8.210 nan 0.000 0.531 47 T N 1.448 115.976 114.554 -0.044 0.000 2.812 47 T HA 0.328 4.676 4.350 -0.002 0.000 0.264 47 T C 2.060 176.727 174.700 -0.055 0.000 1.042 47 T CA 1.272 63.349 62.100 -0.039 0.000 1.140 47 T CB -0.896 67.956 68.868 -0.028 0.000 0.870 47 T HN 0.767 nan 8.240 nan 0.000 0.445 48 A N 2.316 125.090 122.820 -0.076 0.000 1.902 48 A HA 0.028 4.347 4.320 -0.002 0.000 0.217 48 A C 2.413 179.928 177.584 -0.115 0.000 1.181 48 A CA 1.506 53.482 52.037 -0.102 0.000 0.623 48 A CB -0.808 18.117 19.000 -0.125 0.000 0.818 48 A HN 0.489 nan 8.150 nan 0.000 0.443 49 I N -0.641 119.847 120.570 -0.136 0.000 2.163 49 I HA -0.235 3.933 4.170 -0.002 0.000 0.243 49 I C 2.582 178.655 176.117 -0.073 0.000 1.085 49 I CA 1.852 63.070 61.300 -0.136 0.000 1.347 49 I CB -1.334 36.561 38.000 -0.175 0.000 1.044 49 I HN 0.286 nan 8.210 nan 0.000 0.408 50 R N 0.502 120.971 120.500 -0.053 0.000 2.073 50 R HA -0.125 4.214 4.340 -0.002 0.000 0.229 50 R C 2.318 178.602 176.300 -0.026 0.000 1.120 50 R CA 1.103 57.185 56.100 -0.030 0.000 0.967 50 R CB -0.248 30.040 30.300 -0.021 0.000 0.862 50 R HN 0.428 nan 8.270 nan 0.000 0.436 51 E N 0.563 120.744 120.200 -0.032 0.000 2.072 51 E HA -0.188 4.161 4.350 -0.002 0.000 0.191 51 E C 1.822 178.409 176.600 -0.022 0.000 0.985 51 E CA 1.090 57.477 56.400 -0.022 0.000 0.801 51 E CB -0.048 29.636 29.700 -0.026 0.000 0.750 51 E HN 0.272 nan 8.360 nan 0.000 0.452 52 I N 0.784 121.328 120.570 -0.042 0.000 2.113 52 I HA -0.344 3.825 4.170 -0.002 0.000 0.242 52 I C 2.210 178.312 176.117 -0.025 0.000 1.064 52 I CA 1.636 62.911 61.300 -0.041 0.000 1.320 52 I CB -0.139 37.819 38.000 -0.070 0.000 1.028 52 I HN 0.139 nan 8.210 nan 0.000 0.406 53 S N 0.207 115.892 115.700 -0.026 0.000 2.489 53 S HA 0.013 4.482 4.470 -0.002 0.000 0.228 53 S C 1.851 176.446 174.600 -0.008 0.000 0.995 53 S CA 0.377 58.567 58.200 -0.017 0.000 0.934 53 S CB -0.034 63.157 63.200 -0.014 0.000 0.771 53 S HN 0.363 nan 8.310 nan 0.000 0.522 54 L N 1.270 122.489 121.223 -0.006 0.000 2.056 54 L HA -0.008 4.330 4.340 -0.002 0.000 0.207 54 L C 1.929 178.802 176.870 0.005 0.000 1.078 54 L CA 1.115 55.954 54.840 -0.002 0.000 0.749 54 L CB -0.256 41.803 42.059 0.000 0.000 0.901 54 L HN 0.336 nan 8.230 nan 0.000 0.433 55 L N -0.356 120.879 121.223 0.019 0.000 2.265 55 L HA -0.251 4.087 4.340 -0.002 0.000 0.215 55 L C 2.347 179.246 176.870 0.048 0.000 1.117 55 L CA 1.047 55.917 54.840 0.050 0.000 0.782 55 L CB -0.447 41.659 42.059 0.079 0.000 0.914 55 L HN 0.290 nan 8.230 nan 0.000 0.441 56 K N -0.041 120.370 120.400 0.018 0.000 2.439 56 K HA -0.159 4.159 4.320 -0.002 0.000 0.197 56 K C 1.404 178.014 176.600 0.017 0.000 1.041 56 K CA 0.812 57.104 56.287 0.008 0.000 0.970 56 K CB 0.318 32.810 32.500 -0.013 0.000 0.773 56 K HN 0.152 nan 8.250 nan 0.000 0.479 57 E N -0.110 120.098 120.200 0.014 0.000 2.389 57 E HA 0.027 4.376 4.350 -0.002 0.000 0.199 57 E C -0.400 176.215 176.600 0.025 0.000 0.978 57 E CA -0.020 56.385 56.400 0.009 0.000 0.912 57 E CB 0.323 30.017 29.700 -0.009 0.000 0.907 57 E HN 0.027 nan 8.360 nan 0.000 0.494 58 L N 2.428 123.673 121.223 0.036 0.000 2.400 58 L HA 0.154 4.493 4.340 -0.002 0.000 0.262 58 L C -1.019 175.970 176.870 0.199 0.000 1.309 58 L CA 0.397 55.314 54.840 0.128 0.000 1.186 58 L CB -0.933 41.177 42.059 0.085 0.000 1.375 58 L HN -0.060 nan 8.230 nan 0.000 0.433 59 N N 2.614 121.394 118.700 0.134 0.000 2.430 59 N HA 0.619 5.357 4.740 -0.002 0.000 0.292 59 N C -1.173 174.189 175.510 -0.246 0.000 1.051 59 N CA -0.686 52.357 53.050 -0.013 0.000 0.917 59 N CB 1.021 39.499 38.487 -0.015 0.000 1.164 59 N HN 0.582 nan 8.380 nan 0.000 0.484 60 H N 0.241 119.073 119.070 -0.396 0.000 3.043 60 H HA 0.188 4.743 4.556 -0.002 0.000 0.317 60 H C -2.404 172.745 175.328 -0.298 0.000 1.321 60 H CA -1.199 54.513 56.048 -0.561 0.000 1.243 60 H CB 1.575 30.701 29.762 -1.060 0.000 1.924 60 H HN 0.312 nan 8.280 nan 0.000 0.527 61 P HA 0.001 nan 4.420 nan 0.000 0.226 61 P C -0.222 177.049 177.300 -0.048 0.000 1.153 61 P CA 1.118 64.080 63.100 -0.229 0.000 0.777 61 P CB 0.189 31.698 31.700 -0.319 0.000 0.794 62 N N -0.887 117.909 118.700 0.160 0.000 2.234 62 N HA 0.142 4.881 4.740 -0.002 0.000 0.227 62 N C -0.417 175.090 175.510 -0.004 0.000 1.151 62 N CA -0.089 53.008 53.050 0.077 0.000 0.865 62 N CB 0.438 38.971 38.487 0.077 0.000 1.066 62 N HN 0.013 nan 8.380 nan 0.000 0.515 63 I N 1.511 122.081 120.570 0.001 0.000 2.418 63 I HA 0.243 4.412 4.170 -0.002 0.000 0.287 63 I C 0.130 176.254 176.117 0.013 0.000 1.008 63 I CA -0.907 60.368 61.300 -0.042 0.000 1.104 63 I CB 1.561 39.512 38.000 -0.083 0.000 1.264 63 I HN -0.226 nan 8.210 nan 0.000 0.438 64 V N 6.436 126.366 119.914 0.027 0.000 2.584 64 V HA -0.075 4.044 4.120 -0.002 0.000 0.303 64 V C 1.069 177.269 176.094 0.177 0.000 1.035 64 V CA 0.047 62.382 62.300 0.059 0.000 1.172 64 V CB -0.025 31.786 31.823 -0.019 0.000 0.896 64 V HN 0.652 nan 8.190 nan 0.000 0.486 65 K N 4.092 124.594 120.400 0.170 0.000 2.416 65 K HA 0.136 4.454 4.320 -0.002 0.000 0.283 65 K C -0.338 176.428 176.600 0.275 0.000 1.037 65 K CA -0.681 55.711 56.287 0.175 0.000 0.995 65 K CB 0.453 33.009 32.500 0.093 0.000 0.938 65 K HN 0.501 nan 8.250 nan 0.000 0.475 66 L N 7.022 128.357 121.223 0.188 0.000 2.433 66 L HA 0.011 4.349 4.340 -0.002 0.000 0.284 66 L C 0.605 177.405 176.870 -0.117 0.000 1.120 66 L CA 0.163 54.932 54.840 -0.117 0.000 0.879 66 L CB 0.156 42.154 42.059 -0.101 0.000 1.232 66 L HN 0.741 nan 8.230 nan 0.000 0.454 67 L N 3.008 124.151 121.223 -0.133 0.000 1.988 67 L HA 0.085 4.423 4.340 -0.002 0.000 0.207 67 L C 0.471 177.303 176.870 -0.062 0.000 1.071 67 L CA 1.298 56.108 54.840 -0.050 0.000 0.744 67 L CB -0.640 41.421 42.059 0.003 0.000 0.893 67 L HN 0.611 nan 8.230 nan 0.000 0.433 68 D N -2.035 118.297 120.400 -0.113 0.000 2.947 68 D HA 0.355 4.993 4.640 -0.002 0.000 0.224 68 D C -1.186 175.053 176.300 -0.101 0.000 1.230 68 D CA -0.228 53.736 54.000 -0.060 0.000 0.871 68 D CB 3.081 43.896 40.800 0.025 0.000 1.671 68 D HN -0.347 nan 8.370 nan 0.000 0.507 69 V N 3.003 122.885 119.914 -0.053 0.000 2.334 69 V HA 0.419 4.537 4.120 -0.002 0.000 0.281 69 V C 0.262 176.380 176.094 0.041 0.000 1.016 69 V CA -0.536 61.745 62.300 -0.033 0.000 0.832 69 V CB 1.103 32.900 31.823 -0.043 0.000 0.999 69 V HN 0.394 nan 8.190 nan 0.000 0.439 70 I N 4.854 125.479 120.570 0.092 0.000 2.371 70 I HA 0.334 4.503 4.170 -0.002 0.000 0.282 70 I C 0.081 176.347 176.117 0.249 0.000 1.031 70 I CA -0.279 61.119 61.300 0.163 0.000 1.180 70 I CB 0.652 38.750 38.000 0.163 0.000 1.336 70 I HN 0.652 nan 8.210 nan 0.000 0.467 71 H N 6.336 125.450 119.070 0.073 0.000 2.690 71 H HA 0.445 5.000 4.556 -0.002 0.000 0.289 71 H C -0.991 174.380 175.328 0.071 0.000 1.089 71 H CA -0.097 55.984 56.048 0.054 0.000 1.299 71 H CB 0.734 30.506 29.762 0.017 0.000 1.405 71 H HN 0.509 nan 8.280 nan 0.000 0.463 72 T N 3.569 118.151 114.554 0.046 0.000 2.868 72 T HA 0.025 4.374 4.350 -0.002 0.000 0.306 72 T C -0.085 174.619 174.700 0.006 0.000 1.224 72 T CA -0.824 61.264 62.100 -0.021 0.000 1.012 72 T CB 1.698 70.609 68.868 0.071 0.000 1.221 72 T HN 0.698 nan 8.240 nan 0.000 0.499 73 E N 1.333 121.516 120.200 -0.028 0.000 2.405 73 E HA -0.252 4.096 4.350 -0.002 0.000 0.240 73 E C 0.018 176.622 176.600 0.006 0.000 1.269 73 E CA 1.026 57.426 56.400 0.001 0.000 0.716 73 E CB -1.855 27.873 29.700 0.047 0.000 1.228 73 E HN 0.766 nan 8.360 nan 0.000 0.393 74 N N -1.432 117.238 118.700 -0.049 0.000 2.725 74 N HA -0.247 4.492 4.740 -0.002 0.000 0.249 74 N C -0.651 174.931 175.510 0.119 0.000 1.103 74 N CA 1.522 54.603 53.050 0.051 0.000 0.707 74 N CB -0.133 38.385 38.487 0.052 0.000 1.043 74 N HN 0.267 nan 8.380 nan 0.000 0.553 75 K N 0.261 120.732 120.400 0.118 0.000 2.313 75 K HA 0.622 4.941 4.320 -0.002 0.000 0.235 75 K C -0.615 176.000 176.600 0.024 0.000 1.035 75 K CA -0.800 55.484 56.287 -0.005 0.000 0.868 75 K CB 1.995 34.427 32.500 -0.112 0.000 1.232 75 K HN -0.018 nan 8.250 nan 0.000 0.459 76 L N 2.561 123.633 121.223 -0.253 0.000 2.518 76 L HA 0.370 4.708 4.340 -0.002 0.000 0.262 76 L C -1.724 174.946 176.870 -0.334 0.000 0.982 76 L CA -0.473 54.260 54.840 -0.177 0.000 0.873 76 L CB 0.463 42.428 42.059 -0.157 0.000 1.198 76 L HN 0.566 nan 8.230 nan 0.000 0.427 77 Y N 4.304 124.598 120.300 -0.010 0.000 2.323 77 Y HA 0.536 5.084 4.550 -0.002 0.000 0.331 77 Y C 0.208 176.053 175.900 -0.092 0.000 1.092 77 Y CA -0.667 57.403 58.100 -0.050 0.000 1.150 77 Y CB 1.721 40.119 38.460 -0.103 0.000 1.200 77 Y HN 0.352 nan 8.280 nan 0.000 0.472 78 L N 4.138 125.383 121.223 0.037 0.000 2.333 78 L HA 0.593 4.931 4.340 -0.002 0.000 0.280 78 L C -1.043 175.688 176.870 -0.231 0.000 1.004 78 L CA -1.114 53.634 54.840 -0.153 0.000 0.820 78 L CB 1.461 43.441 42.059 -0.131 0.000 1.247 78 L HN 0.340 nan 8.230 nan 0.000 0.416 79 V N 3.043 122.742 119.914 -0.358 0.000 2.370 79 V HA 0.444 4.563 4.120 -0.002 0.000 0.283 79 V C -0.396 175.479 176.094 -0.365 0.000 1.023 79 V CA -0.364 61.785 62.300 -0.252 0.000 0.857 79 V CB 1.042 32.768 31.823 -0.161 0.000 0.985 79 V HN 0.378 nan 8.190 nan 0.000 0.443 80 F N 1.409 121.393 119.950 0.057 0.000 2.522 80 F HA 0.423 4.949 4.527 -0.002 0.000 0.324 80 F C 0.678 176.536 175.800 0.097 0.000 1.077 80 F CA -0.893 57.149 58.000 0.070 0.000 0.944 80 F CB 1.341 40.380 39.000 0.064 0.000 1.175 80 F HN 0.557 nan 8.300 nan 0.000 0.468 81 E N 2.380 122.746 120.200 0.276 0.000 2.568 81 E HA -0.116 4.233 4.350 -0.002 0.000 0.262 81 E C -1.348 175.385 176.600 0.222 0.000 0.961 81 E CA 0.067 56.593 56.400 0.209 0.000 0.945 81 E CB 0.433 30.221 29.700 0.146 0.000 0.924 81 E HN 0.495 nan 8.360 nan 0.000 0.467 82 F N 5.117 125.104 119.950 0.062 0.000 2.408 82 F HA 0.410 4.936 4.527 -0.002 0.000 0.344 82 F C -1.323 174.460 175.800 -0.029 0.000 1.112 82 F CA -0.748 57.257 58.000 0.007 0.000 1.096 82 F CB 0.596 39.577 39.000 -0.031 0.000 1.129 82 F HN 0.344 nan 8.300 nan 0.000 0.486 83 L N 5.898 126.541 121.223 -0.967 0.000 2.354 83 L HA 0.360 4.698 4.340 -0.002 0.000 0.269 83 L C 0.372 176.583 176.870 -1.098 0.000 1.005 83 L CA -0.469 53.932 54.840 -0.731 0.000 0.819 83 L CB 1.821 43.685 42.059 -0.325 0.000 1.311 83 L HN 0.651 nan 8.230 nan 0.000 0.423 84 H N -0.665 118.108 119.070 -0.496 0.000 2.436 84 H HA 0.113 4.668 4.556 -0.002 0.000 0.294 84 H C 0.120 175.364 175.328 -0.139 0.000 1.048 84 H CA 0.855 56.781 56.048 -0.204 0.000 1.353 84 H CB 0.332 30.113 29.762 0.032 0.000 1.414 84 H HN 0.511 nan 8.280 nan 0.000 0.536 85 Q N 1.037 120.813 119.800 -0.040 0.000 2.372 85 Q HA 0.224 4.563 4.340 -0.002 0.000 0.273 85 Q C -1.469 174.481 176.000 -0.083 0.000 1.078 85 Q CA -1.092 54.695 55.803 -0.027 0.000 0.806 85 Q CB 1.845 30.596 28.738 0.020 0.000 1.332 85 Q HN 0.299 nan 8.270 nan 0.000 0.435 86 D N 1.526 121.894 120.400 -0.054 0.000 2.332 86 D HA 0.109 4.748 4.640 -0.002 0.000 0.252 86 D C 0.511 176.812 176.300 0.003 0.000 1.050 86 D CA -0.679 53.282 54.000 -0.064 0.000 0.970 86 D CB 0.887 41.644 40.800 -0.072 0.000 1.141 86 D HN 0.492 nan 8.370 nan 0.000 0.485 87 L N 0.464 121.676 121.223 -0.018 0.000 2.156 87 L HA 0.005 4.343 4.340 -0.002 0.000 0.208 87 L C 2.087 179.030 176.870 0.123 0.000 1.095 87 L CA 1.663 56.548 54.840 0.074 0.000 0.770 87 L CB -0.714 41.341 42.059 -0.007 0.000 0.914 87 L HN 0.654 nan 8.230 nan 0.000 0.439 88 K N -0.498 119.933 120.400 0.051 0.000 2.032 88 K HA -0.230 4.089 4.320 -0.002 0.000 0.209 88 K C 2.307 178.950 176.600 0.071 0.000 1.048 88 K CA 1.501 57.820 56.287 0.054 0.000 0.927 88 K CB -0.172 32.338 32.500 0.016 0.000 0.712 88 K HN 0.141 nan 8.250 nan 0.000 0.441 89 K N -0.021 120.425 120.400 0.077 0.000 2.002 89 K HA -0.163 4.156 4.320 -0.002 0.000 0.209 89 K C 2.111 178.788 176.600 0.128 0.000 1.048 89 K CA 1.640 57.978 56.287 0.085 0.000 0.930 89 K CB -0.405 32.142 32.500 0.079 0.000 0.714 89 K HN 0.205 nan 8.250 nan 0.000 0.438 90 F N 1.719 121.686 119.950 0.028 0.000 2.161 90 F HA -0.196 4.330 4.527 -0.002 0.000 0.300 90 F C 2.241 178.080 175.800 0.065 0.000 1.089 90 F CA 1.476 59.508 58.000 0.053 0.000 1.282 90 F CB -0.177 38.868 39.000 0.076 0.000 1.010 90 F HN 0.013 nan 8.300 nan 0.000 0.485 91 M N -0.139 119.476 119.600 0.026 0.000 2.117 91 M HA -0.231 4.248 4.480 -0.002 0.000 0.262 91 M C 1.812 178.061 176.300 -0.085 0.000 1.065 91 M CA 1.870 57.133 55.300 -0.061 0.000 1.114 91 M CB -0.614 32.018 32.600 0.054 0.000 1.361 91 M HN 0.063 nan 8.290 nan 0.000 0.408 92 D N 0.723 121.106 120.400 -0.029 0.000 2.097 92 D HA -0.114 4.524 4.640 -0.002 0.000 0.195 92 D C 1.925 178.190 176.300 -0.058 0.000 0.989 92 D CA 1.686 55.671 54.000 -0.025 0.000 0.827 92 D CB -0.399 40.406 40.800 0.007 0.000 0.966 92 D HN 0.340 nan 8.370 nan 0.000 0.456 93 A N 0.257 123.035 122.820 -0.070 0.000 2.139 93 A HA -0.121 4.198 4.320 -0.002 0.000 0.221 93 A C 1.945 179.436 177.584 -0.155 0.000 1.159 93 A CA 1.476 53.464 52.037 -0.082 0.000 0.662 93 A CB -0.124 18.854 19.000 -0.036 0.000 0.796 93 A HN 0.161 nan 8.150 nan 0.000 0.463 94 S N -1.421 114.131 115.700 -0.247 0.000 2.663 94 S HA 0.460 4.929 4.470 -0.002 0.000 0.243 94 S C 1.486 175.993 174.600 -0.154 0.000 1.009 94 S CA 0.212 58.250 58.200 -0.271 0.000 0.988 94 S CB 0.590 63.478 63.200 -0.521 0.000 0.896 94 S HN 0.709 nan 8.310 nan 0.000 0.502 95 A N 1.603 124.360 122.820 -0.104 0.000 2.015 95 A HA 0.070 4.388 4.320 -0.002 0.000 0.219 95 A C 1.892 179.445 177.584 -0.053 0.000 1.163 95 A CA 0.873 52.870 52.037 -0.066 0.000 0.646 95 A CB -0.338 18.636 19.000 -0.043 0.000 0.806 95 A HN 0.424 nan 8.150 nan 0.000 0.448 96 L N -0.092 121.101 121.223 -0.051 0.000 2.072 96 L HA -0.092 4.246 4.340 -0.002 0.000 0.205 96 L C 2.721 179.568 176.870 -0.038 0.000 1.079 96 L CA 2.519 57.336 54.840 -0.038 0.000 0.752 96 L CB -1.332 40.709 42.059 -0.030 0.000 0.906 96 L HN 0.675 nan 8.230 nan 0.000 0.436 97 T N -3.844 110.683 114.554 -0.045 0.000 3.001 97 T HA 0.362 4.710 4.350 -0.002 0.000 0.251 97 T C 0.925 175.600 174.700 -0.041 0.000 1.040 97 T CA 0.367 62.444 62.100 -0.038 0.000 0.985 97 T CB 0.545 69.394 68.868 -0.032 0.000 1.011 97 T HN 0.420 nan 8.240 nan 0.000 0.509 98 G N 1.701 110.466 108.800 -0.058 0.000 2.722 98 G HA2 -0.095 3.863 3.960 -0.002 0.000 0.686 98 G HA3 -0.095 3.863 3.960 -0.002 0.000 0.686 98 G C -0.478 174.388 174.900 -0.056 0.000 1.282 98 G CA -0.652 44.416 45.100 -0.054 0.000 0.817 98 G HN 0.685 nan 8.290 nan 0.000 0.605 99 I N 2.840 123.380 120.570 -0.049 0.000 2.826 99 I HA 0.106 4.274 4.170 -0.002 0.000 0.295 99 I C -1.340 174.797 176.117 0.034 0.000 1.213 99 I CA -0.923 60.382 61.300 0.009 0.000 1.436 99 I CB 0.302 38.374 38.000 0.120 0.000 1.348 99 I HN 0.303 nan 8.210 nan 0.000 0.570 100 P HA -0.020 nan 4.420 nan 0.000 0.268 100 P C 0.483 177.802 177.300 0.032 0.000 1.205 100 P CA -0.408 62.705 63.100 0.023 0.000 0.771 100 P CB 0.695 32.403 31.700 0.012 0.000 0.858 101 L N 5.934 127.182 121.223 0.041 0.000 2.079 101 L HA -0.083 4.256 4.340 -0.002 0.000 0.210 101 L C -0.994 175.896 176.870 0.034 0.000 1.081 101 L CA 2.495 57.380 54.840 0.074 0.000 0.752 101 L CB -2.030 40.079 42.059 0.083 0.000 0.896 101 L HN 0.376 nan 8.230 nan 0.000 0.433 102 P HA -0.121 nan 4.420 nan 0.000 0.221 102 P C 1.777 179.030 177.300 -0.079 0.000 1.150 102 P CA 0.930 63.994 63.100 -0.060 0.000 0.800 102 P CB 0.020 31.683 31.700 -0.062 0.000 0.787 103 L N -1.220 119.947 121.223 -0.094 0.000 2.209 103 L HA 0.046 4.384 4.340 -0.002 0.000 0.207 103 L C 2.019 178.739 176.870 -0.250 0.000 1.094 103 L CA 1.296 55.993 54.840 -0.238 0.000 0.790 103 L CB -0.899 41.015 42.059 -0.241 0.000 0.932 103 L HN -0.148 nan 8.230 nan 0.000 0.447 104 I N -0.276 120.288 120.570 -0.009 0.000 2.127 104 I HA -0.349 3.820 4.170 -0.002 0.000 0.241 104 I C 2.522 178.765 176.117 0.211 0.000 1.075 104 I CA 1.658 63.058 61.300 0.167 0.000 1.334 104 I CB -0.371 37.788 38.000 0.265 0.000 1.040 104 I HN 0.276 nan 8.210 nan 0.000 0.405 105 K N 0.511 121.010 120.400 0.166 0.000 2.063 105 K HA -0.245 4.073 4.320 -0.002 0.000 0.208 105 K C 2.354 179.088 176.600 0.225 0.000 1.048 105 K CA 1.987 58.377 56.287 0.172 0.000 0.928 105 K CB -0.138 32.279 32.500 -0.137 0.000 0.713 105 K HN 0.195 nan 8.250 nan 0.000 0.442 106 S N -0.636 115.116 115.700 0.087 0.000 2.355 106 S HA -0.145 4.324 4.470 -0.002 0.000 0.222 106 S C 1.921 176.679 174.600 0.263 0.000 1.031 106 S CA 0.833 59.091 58.200 0.097 0.000 0.993 106 S CB -0.416 62.768 63.200 -0.028 0.000 0.859 106 S HN 0.383 nan 8.310 nan 0.000 0.453 107 Y N 1.374 121.729 120.300 0.092 0.000 2.097 107 Y HA -0.063 4.486 4.550 -0.002 0.000 0.282 107 Y C 2.440 178.381 175.900 0.069 0.000 1.152 107 Y CA 0.799 58.939 58.100 0.067 0.000 1.136 107 Y CB -1.439 37.067 38.460 0.077 0.000 0.975 107 Y HN 0.300 nan 8.280 nan 0.000 0.498 108 L N -0.609 120.781 121.223 0.279 0.000 2.013 108 L HA -0.261 4.078 4.340 -0.002 0.000 0.212 108 L C 2.293 179.227 176.870 0.106 0.000 1.073 108 L CA 1.673 56.613 54.840 0.166 0.000 0.753 108 L CB -1.320 40.795 42.059 0.093 0.000 0.890 108 L HN 0.167 nan 8.230 nan 0.000 0.432 109 F N -0.066 119.815 119.950 -0.115 0.000 2.134 109 F HA -0.246 4.279 4.527 -0.002 0.000 0.299 109 F C 2.500 178.145 175.800 -0.258 0.000 1.097 109 F CA 1.888 59.582 58.000 -0.511 0.000 1.264 109 F CB -0.214 38.440 39.000 -0.578 0.000 1.001 109 F HN 0.238 nan 8.300 nan 0.000 0.479 110 Q N -0.407 119.410 119.800 0.027 0.000 2.084 110 Q HA -0.193 4.145 4.340 -0.002 0.000 0.202 110 Q C 2.128 178.066 176.000 -0.103 0.000 0.978 110 Q CA 1.346 57.130 55.803 -0.030 0.000 0.844 110 Q CB -0.363 28.415 28.738 0.068 0.000 0.898 110 Q HN 0.319 nan 8.270 nan 0.000 0.426 111 L N 0.557 121.734 121.223 -0.077 0.000 2.012 111 L HA -0.185 4.154 4.340 -0.002 0.000 0.210 111 L C 2.176 178.964 176.870 -0.137 0.000 1.073 111 L CA 1.635 56.420 54.840 -0.091 0.000 0.748 111 L CB -1.063 40.968 42.059 -0.047 0.000 0.891 111 L HN 0.265 nan 8.230 nan 0.000 0.431 112 L N -1.271 119.847 121.223 -0.175 0.000 2.131 112 L HA -0.257 4.082 4.340 -0.002 0.000 0.210 112 L C 2.607 179.313 176.870 -0.273 0.000 1.092 112 L CA 0.987 55.702 54.840 -0.208 0.000 0.759 112 L CB -0.423 41.489 42.059 -0.244 0.000 0.903 112 L HN 0.406 nan 8.230 nan 0.000 0.435 113 Q N -0.325 119.272 119.800 -0.339 0.000 2.020 113 Q HA -0.149 4.189 4.340 -0.002 0.000 0.202 113 Q C 2.377 178.176 176.000 -0.336 0.000 0.982 113 Q CA 1.495 57.131 55.803 -0.279 0.000 0.838 113 Q CB -0.535 28.084 28.738 -0.198 0.000 0.899 113 Q HN 0.594 nan 8.270 nan 0.000 0.423 114 G N 1.211 109.786 108.800 -0.376 0.000 2.529 114 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.219 114 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.219 114 G C 1.331 175.987 174.900 -0.405 0.000 1.177 114 G CA 0.943 45.745 45.100 -0.497 0.000 0.773 114 G HN 0.114 nan 8.290 nan 0.000 0.573 115 L N 1.410 122.442 121.223 -0.320 0.000 1.989 115 L HA 0.022 4.361 4.340 -0.002 0.000 0.211 115 L C 3.378 179.939 176.870 -0.514 0.000 1.071 115 L CA 1.944 56.517 54.840 -0.446 0.000 0.749 115 L CB -1.115 40.756 42.059 -0.314 0.000 0.890 115 L HN 0.305 nan 8.230 nan 0.000 0.431 116 A N -1.025 121.633 122.820 -0.271 0.000 1.903 116 A HA -0.330 3.988 4.320 -0.002 0.000 0.219 116 A C 2.328 179.847 177.584 -0.108 0.000 1.191 116 A CA 2.218 54.175 52.037 -0.132 0.000 0.638 116 A CB -1.191 17.753 19.000 -0.092 0.000 0.823 116 A HN 0.433 nan 8.150 nan 0.000 0.451 117 F N 0.374 120.161 119.950 -0.272 0.000 2.095 117 F HA -0.242 4.284 4.527 -0.002 0.000 0.298 117 F C 2.479 178.232 175.800 -0.079 0.000 1.104 117 F CA 1.784 59.662 58.000 -0.204 0.000 1.232 117 F CB -0.686 38.068 39.000 -0.409 0.000 0.987 117 F HN 0.311 nan 8.300 nan 0.000 0.475 118 C N 0.044 119.185 119.300 -0.264 0.000 2.453 118 C HA -0.155 4.303 4.460 -0.002 0.000 0.277 118 C C 2.692 177.693 174.990 0.018 0.000 1.262 118 C CA 1.028 59.933 59.018 -0.189 0.000 1.718 118 C CB -1.559 26.046 27.740 -0.226 0.000 2.031 118 C HN 0.523 nan 8.230 nan 0.000 0.480 119 H N 1.616 120.675 119.070 -0.019 0.000 2.387 119 H HA -0.104 4.450 4.556 -0.002 0.000 0.299 119 H C 2.516 177.792 175.328 -0.086 0.000 1.099 119 H CA 2.024 58.074 56.048 0.004 0.000 1.315 119 H CB -0.921 28.862 29.762 0.034 0.000 1.380 119 H HN 0.615 nan 8.280 nan 0.000 0.513 120 S N 0.124 115.773 115.700 -0.084 0.000 2.442 120 S HA -0.155 4.314 4.470 -0.002 0.000 0.236 120 S C 1.275 175.622 174.600 -0.422 0.000 1.007 120 S CA 1.140 59.188 58.200 -0.254 0.000 0.965 120 S CB -0.442 62.552 63.200 -0.344 0.000 0.773 120 S HN 0.583 nan 8.310 nan 0.000 0.504 121 H N 0.970 119.932 119.070 -0.180 0.000 2.519 121 H HA 0.457 5.012 4.556 -0.002 0.000 0.289 121 H C 0.355 175.656 175.328 -0.045 0.000 1.040 121 H CA -0.240 55.725 56.048 -0.139 0.000 1.165 121 H CB 0.066 29.694 29.762 -0.223 0.000 1.462 121 H HN 0.277 nan 8.280 nan 0.000 0.555 122 R N -0.879 119.654 120.500 0.055 0.000 3.758 122 R HA -0.136 4.202 4.340 -0.002 0.000 0.299 122 R C -0.963 175.408 176.300 0.118 0.000 1.182 122 R CA 0.538 56.681 56.100 0.071 0.000 0.809 122 R CB -2.337 27.989 30.300 0.042 0.000 1.249 122 R HN 0.074 nan 8.270 nan 0.000 0.497 123 V N 2.094 122.117 119.914 0.181 0.000 2.394 123 V HA 0.484 4.602 4.120 -0.002 0.000 0.282 123 V C 0.565 176.900 176.094 0.402 0.000 1.031 123 V CA -0.624 61.821 62.300 0.241 0.000 0.881 123 V CB 1.306 33.264 31.823 0.226 0.000 0.982 123 V HN 0.216 nan 8.190 nan 0.000 0.451 124 L N 1.360 122.774 121.223 0.319 0.000 2.319 124 L HA 0.667 5.006 4.340 -0.002 0.000 0.267 124 L C 0.973 177.854 176.870 0.018 0.000 1.011 124 L CA -0.770 54.274 54.840 0.341 0.000 0.818 124 L CB 1.105 43.302 42.059 0.230 0.000 1.316 124 L HN 0.509 nan 8.230 nan 0.000 0.432 125 H N 0.441 119.265 119.070 -0.410 0.000 2.306 125 H HA 0.109 4.664 4.556 -0.002 0.000 0.307 125 H C 1.632 176.774 175.328 -0.310 0.000 1.061 125 H CA 1.815 57.291 56.048 -0.953 0.000 1.359 125 H CB 0.358 29.328 29.762 -1.321 0.000 1.407 125 H HN 0.789 nan 8.280 nan 0.000 0.517 126 R N -0.967 119.568 120.500 0.058 0.000 3.606 126 R HA -0.200 4.139 4.340 -0.002 0.000 0.439 126 R C -0.668 175.697 176.300 0.109 0.000 0.585 126 R CA 1.571 57.726 56.100 0.091 0.000 1.521 126 R CB -1.689 28.674 30.300 0.105 0.000 2.112 126 R HN 0.527 nan 8.270 nan 0.000 0.375 127 D N 0.592 121.161 120.400 0.283 0.000 2.908 127 D HA 0.302 4.941 4.640 -0.002 0.000 0.361 127 D C -0.224 176.111 176.300 0.057 0.000 1.416 127 D CA -0.216 53.895 54.000 0.185 0.000 0.796 127 D CB 0.212 41.079 40.800 0.111 0.000 1.185 127 D HN 0.200 nan 8.370 nan 0.000 0.451 128 L N 1.664 122.811 121.223 -0.125 0.000 2.485 128 L HA 0.220 4.558 4.340 -0.002 0.000 0.275 128 L C 0.562 177.251 176.870 -0.301 0.000 1.207 128 L CA 0.585 55.201 54.840 -0.373 0.000 0.855 128 L CB 0.437 42.326 42.059 -0.283 0.000 1.114 128 L HN 0.208 nan 8.230 nan 0.000 0.485 129 K N 2.010 122.153 120.400 -0.428 0.000 2.660 129 K HA 0.287 4.606 4.320 -0.002 0.000 0.285 129 K C -2.873 173.457 176.600 -0.450 0.000 0.997 129 K CA -1.333 54.556 56.287 -0.664 0.000 0.861 129 K CB 1.287 33.571 32.500 -0.360 0.000 1.469 129 K HN -0.040 nan 8.250 nan 0.000 0.395 130 P HA -0.240 nan 4.420 nan 0.000 0.217 130 P C 0.776 177.987 177.300 -0.149 0.000 1.148 130 P CA 1.428 64.401 63.100 -0.211 0.000 0.828 130 P CB 0.108 31.751 31.700 -0.094 0.000 0.783 131 Q N -1.887 117.826 119.800 -0.145 0.000 2.472 131 Q HA 0.006 4.345 4.340 -0.002 0.000 0.208 131 Q C 0.782 176.709 176.000 -0.122 0.000 0.958 131 Q CA 0.885 56.621 55.803 -0.111 0.000 0.932 131 Q CB -0.757 27.924 28.738 -0.096 0.000 1.007 131 Q HN 0.297 nan 8.270 nan 0.000 0.508 132 N N 0.199 118.810 118.700 -0.149 0.000 2.336 132 N HA 0.118 4.857 4.740 -0.002 0.000 0.189 132 N C -0.756 174.670 175.510 -0.141 0.000 1.113 132 N CA 0.119 53.090 53.050 -0.132 0.000 0.858 132 N CB 0.436 38.829 38.487 -0.156 0.000 0.970 132 N HN 0.102 nan 8.380 nan 0.000 0.471 133 L N 1.517 122.646 121.223 -0.158 0.000 2.276 133 L HA 0.431 4.770 4.340 -0.002 0.000 0.286 133 L C -0.349 176.414 176.870 -0.178 0.000 1.024 133 L CA -0.249 54.490 54.840 -0.169 0.000 0.826 133 L CB 1.080 43.030 42.059 -0.181 0.000 1.211 133 L HN -0.108 nan 8.230 nan 0.000 0.422 134 L N 5.324 126.435 121.223 -0.186 0.000 2.307 134 L HA 0.633 4.972 4.340 -0.002 0.000 0.284 134 L C -0.026 176.707 176.870 -0.227 0.000 1.023 134 L CA -0.695 54.029 54.840 -0.194 0.000 0.810 134 L CB 1.697 43.644 42.059 -0.186 0.000 1.231 134 L HN 0.540 nan 8.230 nan 0.000 0.423 135 I N 0.465 120.900 120.570 -0.225 0.000 2.693 135 I HA 0.652 4.821 4.170 -0.002 0.000 0.303 135 I C -0.686 175.340 176.117 -0.152 0.000 1.025 135 I CA -0.621 60.533 61.300 -0.244 0.000 1.086 135 I CB 2.049 39.841 38.000 -0.347 0.000 1.268 135 I HN 0.601 nan 8.210 nan 0.000 0.440 136 N N 0.904 119.536 118.700 -0.114 0.000 2.701 136 N HA 0.356 5.095 4.740 -0.002 0.000 0.290 136 N C 0.505 175.978 175.510 -0.063 0.000 1.338 136 N CA -0.205 52.807 53.050 -0.063 0.000 0.799 136 N CB 0.791 39.261 38.487 -0.028 0.000 1.491 136 N HN 0.737 nan 8.380 nan 0.000 0.540 137 T N -3.647 110.877 114.554 -0.051 0.000 3.007 137 T HA -0.007 4.341 4.350 -0.002 0.000 0.270 137 T C 0.713 175.397 174.700 -0.026 0.000 1.107 137 T CA 1.092 63.162 62.100 -0.051 0.000 1.118 137 T CB -0.266 68.569 68.868 -0.055 0.000 0.889 137 T HN 0.502 nan 8.240 nan 0.000 0.506 138 E N 1.018 121.208 120.200 -0.017 0.000 2.502 138 E HA 0.344 4.693 4.350 -0.002 0.000 0.194 138 E C 1.516 178.120 176.600 0.006 0.000 1.062 138 E CA 0.484 56.880 56.400 -0.005 0.000 0.867 138 E CB -0.491 29.206 29.700 -0.005 0.000 0.888 138 E HN 0.663 nan 8.360 nan 0.000 0.510 139 G N -0.314 108.496 108.800 0.017 0.000 2.137 139 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.237 139 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.237 139 G C 0.347 175.329 174.900 0.136 0.000 1.002 139 G CA 0.137 45.279 45.100 0.069 0.000 0.702 139 G HN 0.503 nan 8.290 nan 0.000 0.515 140 A N -0.669 122.188 122.820 0.060 0.000 2.279 140 A HA 0.891 5.210 4.320 -0.002 0.000 0.303 140 A C 0.017 177.557 177.584 -0.072 0.000 1.108 140 A CA -0.043 52.010 52.037 0.026 0.000 0.830 140 A CB 1.202 20.192 19.000 -0.016 0.000 1.106 140 A HN 1.503 nan 8.150 nan 0.000 0.493 141 I N 0.033 120.522 120.570 -0.135 0.000 2.619 141 I HA 0.507 4.676 4.170 -0.002 0.000 0.292 141 I C -0.995 175.020 176.117 -0.169 0.000 1.100 141 I CA -0.487 60.635 61.300 -0.297 0.000 1.043 141 I CB 1.780 39.407 38.000 -0.623 0.000 1.239 141 I HN 0.692 nan 8.210 nan 0.000 0.420 142 K N 7.093 127.398 120.400 -0.159 0.000 2.375 142 K HA 0.572 4.891 4.320 -0.002 0.000 0.249 142 K C -1.587 174.963 176.600 -0.083 0.000 0.942 142 K CA -0.861 55.367 56.287 -0.098 0.000 0.806 142 K CB 2.625 35.079 32.500 -0.076 0.000 1.227 142 K HN 0.447 nan 8.250 nan 0.000 0.430 143 L N 1.975 123.180 121.223 -0.029 0.000 2.276 143 L HA 0.462 4.801 4.340 -0.002 0.000 0.286 143 L C -0.150 176.798 176.870 0.130 0.000 1.061 143 L CA -0.377 54.509 54.840 0.077 0.000 0.807 143 L CB 1.459 43.652 42.059 0.224 0.000 1.177 143 L HN 0.703 nan 8.230 nan 0.000 0.429 144 A N 1.810 124.688 122.820 0.097 0.000 2.340 144 A HA 0.691 5.010 4.320 -0.002 0.000 0.331 144 A C -0.166 177.507 177.584 0.147 0.000 1.140 144 A CA -0.283 51.751 52.037 -0.006 0.000 0.801 144 A CB 0.929 19.821 19.000 -0.179 0.000 1.234 144 A HN 0.802 nan 8.150 nan 0.000 0.469 145 D N -1.227 119.162 120.400 -0.018 0.000 3.097 145 D HA -0.143 4.496 4.640 -0.002 0.000 0.209 145 D C -0.648 175.585 176.300 -0.113 0.000 1.054 145 D CA 1.095 55.086 54.000 -0.015 0.000 0.974 145 D CB -1.852 38.981 40.800 0.055 0.000 1.073 145 D HN 0.460 nan 8.370 nan 0.000 0.437 146 F N 0.676 120.571 119.950 -0.091 0.000 2.410 146 F HA 0.463 4.989 4.527 -0.002 0.000 0.348 146 F C 1.714 177.468 175.800 -0.076 0.000 1.106 146 F CA 1.387 59.298 58.000 -0.149 0.000 1.163 146 F CB 1.224 40.286 39.000 0.104 0.000 1.129 146 F HN 0.138 nan 8.300 nan 0.000 0.516 147 G N 4.294 113.061 108.800 -0.054 0.000 2.148 147 G HA2 -0.328 3.630 3.960 -0.002 0.000 0.254 147 G HA3 -0.328 3.630 3.960 -0.002 0.000 0.254 147 G C 0.411 175.295 174.900 -0.026 0.000 0.981 147 G CA 0.676 45.802 45.100 0.043 0.000 0.670 147 G HN 0.701 nan 8.290 nan 0.000 0.528 148 L N -1.363 119.810 121.223 -0.083 0.000 2.556 148 L HA 0.748 5.086 4.340 -0.002 0.000 0.226 148 L C 1.660 178.534 176.870 0.006 0.000 1.089 148 L CA 0.702 55.499 54.840 -0.071 0.000 0.864 148 L CB -0.104 41.861 42.059 -0.157 0.000 1.067 148 L HN 0.403 nan 8.230 nan 0.000 0.477 149 A N 1.382 124.282 122.820 0.133 0.000 2.395 149 A HA 0.456 4.775 4.320 -0.002 0.000 0.286 149 A C 0.384 177.996 177.584 0.045 0.000 1.193 149 A CA -0.190 51.926 52.037 0.133 0.000 0.852 149 A CB -0.142 18.943 19.000 0.142 0.000 1.118 149 A HN 0.298 nan 8.150 nan 0.000 0.524 165 T N 3.896 118.329 114.554 -0.201 0.000 2.888 165 T HA 0.448 4.796 4.350 -0.002 0.000 0.301 165 T C 0.618 175.242 174.700 -0.126 0.000 1.001 165 T CA 0.519 62.436 62.100 -0.306 0.000 1.147 165 T CB 1.446 70.016 68.868 -0.497 0.000 0.931 165 T HN 0.203 nan 8.240 nan 0.000 0.541 166 L N 2.182 123.371 121.223 -0.055 0.000 2.585 166 L HA 0.260 4.598 4.340 -0.002 0.000 0.226 166 L C 1.451 178.425 176.870 0.173 0.000 1.113 166 L CA 0.268 55.152 54.840 0.073 0.000 0.876 166 L CB -0.743 41.370 42.059 0.091 0.000 1.072 166 L HN 0.720 nan 8.230 nan 0.000 0.468 167 W N -0.803 120.410 121.300 -0.145 0.000 2.392 167 W HA -0.153 4.506 4.660 -0.003 0.000 0.279 167 W C 1.552 177.796 176.519 -0.459 0.000 1.225 167 W CA 0.608 57.730 57.345 -0.372 0.000 1.233 167 W CB -0.967 28.093 29.460 -0.666 0.000 1.122 167 W HN 0.219 nan 8.180 nan 0.000 0.561 168 Y N -0.823 119.688 120.300 0.352 0.000 2.555 168 Y HA 0.271 4.819 4.550 -0.002 0.000 0.259 168 Y C 1.151 177.270 175.900 0.364 0.000 1.179 168 Y CA -0.830 57.467 58.100 0.328 0.000 1.230 168 Y CB -0.496 38.079 38.460 0.191 0.000 1.146 168 Y HN -0.309 nan 8.280 nan 0.000 0.526 169 R N 1.827 122.512 120.500 0.309 0.000 2.298 169 R HA 0.556 4.894 4.340 -0.002 0.000 0.310 169 R C 0.185 176.449 176.300 -0.060 0.000 1.068 169 R CA -0.225 55.952 56.100 0.128 0.000 0.957 169 R CB 0.441 30.754 30.300 0.023 0.000 1.003 169 R HN 0.224 nan 8.270 nan 0.000 0.454 170 A N 6.301 128.949 122.820 -0.286 0.000 2.445 170 A HA 0.197 4.516 4.320 -0.002 0.000 0.242 170 A C -1.553 175.636 177.584 -0.658 0.000 1.075 170 A CA -1.238 50.259 52.037 -0.900 0.000 0.777 170 A CB 0.144 18.864 19.000 -0.467 0.000 1.013 170 A HN 0.773 nan 8.150 nan 0.000 0.493 171 P HA -0.190 nan 4.420 nan 0.000 0.220 171 P C 0.989 178.370 177.300 0.135 0.000 1.148 171 P CA 1.492 64.470 63.100 -0.203 0.000 0.803 171 P CB 0.107 31.815 31.700 0.013 0.000 0.782 172 E N 0.739 121.032 120.200 0.155 0.000 2.152 172 E HA -0.115 4.234 4.350 -0.002 0.000 0.192 172 E C 2.127 178.797 176.600 0.116 0.000 0.983 172 E CA 0.841 57.423 56.400 0.303 0.000 0.818 172 E CB -1.215 28.710 29.700 0.375 0.000 0.758 172 E HN 0.289 nan 8.360 nan 0.000 0.467 173 I N 0.605 121.140 120.570 -0.057 0.000 2.226 173 I HA -0.242 3.927 4.170 -0.002 0.000 0.245 173 I C 2.328 178.418 176.117 -0.045 0.000 1.100 173 I CA 0.659 61.885 61.300 -0.124 0.000 1.374 173 I CB -0.250 37.561 38.000 -0.316 0.000 1.057 173 I HN 0.069 nan 8.210 nan 0.000 0.413 174 L N 0.241 121.434 121.223 -0.050 0.000 2.083 174 L HA -0.129 4.209 4.340 -0.002 0.000 0.209 174 L C 2.095 178.984 176.870 0.031 0.000 1.083 174 L CA 1.773 56.592 54.840 -0.035 0.000 0.752 174 L CB -0.855 41.156 42.059 -0.080 0.000 0.899 174 L HN 0.254 nan 8.230 nan 0.000 0.433 175 L N -0.897 120.383 121.223 0.095 0.000 2.627 175 L HA 0.194 4.533 4.340 -0.002 0.000 0.232 175 L C 1.215 178.149 176.870 0.108 0.000 1.150 175 L CA 0.475 55.402 54.840 0.145 0.000 0.917 175 L CB -0.558 41.607 42.059 0.177 0.000 1.104 175 L HN 0.503 nan 8.230 nan 0.000 0.445 176 G N -0.465 108.383 108.800 0.079 0.000 2.136 176 G HA2 -0.306 3.652 3.960 -0.002 0.000 0.242 176 G HA3 -0.306 3.652 3.960 -0.002 0.000 0.242 176 G C 0.295 175.240 174.900 0.075 0.000 0.989 176 G CA 0.006 45.144 45.100 0.063 0.000 0.682 176 G HN 0.371 nan 8.290 nan 0.000 0.522 177 C N 2.057 121.428 119.300 0.118 0.000 2.657 177 C HA 0.493 4.952 4.460 -0.002 0.000 0.404 177 C C 2.042 177.122 174.990 0.150 0.000 1.369 177 C CA 0.350 59.461 59.018 0.155 0.000 1.665 177 C CB -0.048 27.834 27.740 0.237 0.000 2.453 177 C HN 0.559 nan 8.230 nan 0.000 0.599 178 K N 4.202 124.559 120.400 -0.072 0.000 2.314 178 K HA -0.019 4.300 4.320 -0.002 0.000 0.198 178 K C -0.252 175.956 176.600 -0.653 0.000 1.045 178 K CA 1.114 57.177 56.287 -0.373 0.000 0.988 178 K CB -0.057 32.049 32.500 -0.656 0.000 0.783 178 K HN 0.804 nan 8.250 nan 0.000 0.484 179 Y N 2.039 122.311 120.300 -0.046 0.000 2.602 179 Y HA 0.226 4.774 4.550 -0.002 0.000 0.373 179 Y C -0.127 175.703 175.900 -0.116 0.000 0.960 179 Y CA -1.923 56.089 58.100 -0.147 0.000 1.281 179 Y CB -0.396 38.031 38.460 -0.056 0.000 1.308 179 Y HN 0.023 nan 8.280 nan 0.000 0.595 180 Y N -1.228 119.139 120.300 0.112 0.000 2.334 180 Y HA 0.721 5.269 4.550 -0.002 0.000 0.325 180 Y C 0.625 176.569 175.900 0.074 0.000 1.308 180 Y CA -1.210 56.947 58.100 0.095 0.000 1.389 180 Y CB 0.549 39.048 38.460 0.065 0.000 1.328 180 Y HN 0.131 nan 8.280 nan 0.000 0.532 181 S N -1.389 114.486 115.700 0.291 0.000 2.798 181 S HA 0.262 4.731 4.470 -0.002 0.000 0.312 181 S C 1.026 175.689 174.600 0.105 0.000 1.122 181 S CA -0.211 58.069 58.200 0.134 0.000 0.949 181 S CB 0.780 64.029 63.200 0.081 0.000 1.235 181 S HN 0.987 nan 8.310 nan 0.000 0.552 182 T N -1.342 113.166 114.554 -0.076 0.000 2.760 182 T HA -0.207 4.142 4.350 -0.002 0.000 0.269 182 T C 1.979 176.598 174.700 -0.135 0.000 1.047 182 T CA 1.672 63.548 62.100 -0.373 0.000 1.139 182 T CB -1.357 66.998 68.868 -0.854 0.000 0.855 182 T HN 1.078 nan 8.240 nan 0.000 0.471 183 A N 1.725 124.548 122.820 0.005 0.000 2.084 183 A HA 0.007 4.325 4.320 -0.002 0.000 0.221 183 A C 2.742 180.423 177.584 0.163 0.000 1.161 183 A CA 1.958 54.057 52.037 0.102 0.000 0.653 183 A CB -1.199 17.858 19.000 0.095 0.000 0.802 183 A HN 0.991 nan 8.150 nan 0.000 0.457 184 V N -2.024 117.977 119.914 0.144 0.000 2.407 184 V HA -0.211 3.908 4.120 -0.002 0.000 0.248 184 V C 1.698 177.925 176.094 0.222 0.000 1.055 184 V CA 2.394 64.777 62.300 0.139 0.000 1.049 184 V CB -0.778 31.050 31.823 0.009 0.000 0.662 184 V HN 0.423 nan 8.190 nan 0.000 0.455 185 D N 0.561 121.110 120.400 0.249 0.000 2.149 185 D HA -0.035 4.604 4.640 -0.002 0.000 0.201 185 D C 2.277 178.745 176.300 0.280 0.000 0.972 185 D CA 1.330 55.500 54.000 0.283 0.000 0.835 185 D CB -0.138 40.909 40.800 0.412 0.000 0.966 185 D HN 0.399 nan 8.370 nan 0.000 0.476 186 I N 0.785 121.536 120.570 0.302 0.000 2.208 186 I HA -0.250 3.919 4.170 -0.002 0.000 0.245 186 I C 2.367 178.631 176.117 0.244 0.000 1.097 186 I CA 0.915 62.362 61.300 0.247 0.000 1.363 186 I CB -1.006 37.130 38.000 0.228 0.000 1.051 186 I HN 0.286 nan 8.210 nan 0.000 0.413 187 W N 2.214 123.581 121.300 0.112 0.000 2.332 187 W HA -0.261 4.398 4.660 -0.002 0.000 0.321 187 W C 2.674 179.285 176.519 0.153 0.000 1.219 187 W CA 2.208 59.620 57.345 0.113 0.000 1.277 187 W CB -0.520 28.994 29.460 0.089 0.000 1.161 187 W HN 0.137 nan 8.180 nan 0.000 0.476 188 S N 1.420 117.374 115.700 0.423 0.000 2.365 188 S HA -0.278 4.191 4.470 -0.002 0.000 0.225 188 S C 1.723 176.431 174.600 0.180 0.000 1.039 188 S CA 1.805 60.208 58.200 0.338 0.000 1.033 188 S CB -1.089 62.267 63.200 0.260 0.000 0.887 188 S HN 0.274 nan 8.310 nan 0.000 0.447 189 L N 2.196 123.494 121.223 0.125 0.000 2.093 189 L HA 0.084 4.423 4.340 -0.002 0.000 0.208 189 L C 2.325 179.261 176.870 0.110 0.000 1.085 189 L CA 1.787 56.679 54.840 0.086 0.000 0.755 189 L CB -1.385 40.721 42.059 0.079 0.000 0.904 189 L HN 0.314 nan 8.230 nan 0.000 0.435 190 G N -1.206 107.633 108.800 0.065 0.000 2.440 190 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.218 190 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.218 190 G C 1.598 176.451 174.900 -0.077 0.000 1.154 190 G CA 1.115 46.222 45.100 0.012 0.000 0.767 190 G HN 0.533 nan 8.290 nan 0.000 0.552 191 C N 0.193 119.433 119.300 -0.100 0.000 2.425 191 C HA 0.093 4.551 4.460 -0.002 0.000 0.277 191 C C 2.818 177.884 174.990 0.128 0.000 1.280 191 C CA 0.431 59.425 59.018 -0.040 0.000 1.744 191 C CB -0.907 26.928 27.740 0.158 0.000 1.989 191 C HN 0.473 nan 8.230 nan 0.000 0.491 192 I N -0.198 120.487 120.570 0.191 0.000 2.500 192 I HA -0.116 4.053 4.170 -0.002 0.000 0.252 192 I C 2.391 178.619 176.117 0.186 0.000 1.142 192 I CA 1.011 62.405 61.300 0.157 0.000 1.451 192 I CB -0.506 37.495 38.000 0.002 0.000 1.093 192 I HN 0.226 nan 8.210 nan 0.000 0.430 193 F N 2.525 122.478 119.950 0.004 0.000 2.026 193 F HA -0.263 4.263 4.527 -0.002 0.000 0.296 193 F C 2.531 178.303 175.800 -0.047 0.000 1.133 193 F CA 1.385 59.385 58.000 0.001 0.000 1.188 193 F CB -1.035 37.948 39.000 -0.028 0.000 0.968 193 F HN 0.044 nan 8.300 nan 0.000 0.476 194 A N 0.163 122.815 122.820 -0.281 0.000 1.896 194 A HA -0.356 3.963 4.320 -0.002 0.000 0.220 194 A C 2.297 179.745 177.584 -0.226 0.000 1.206 194 A CA 2.327 54.118 52.037 -0.410 0.000 0.647 194 A CB -1.422 17.305 19.000 -0.455 0.000 0.828 194 A HN 0.639 nan 8.150 nan 0.000 0.455 195 E N -0.840 119.296 120.200 -0.107 0.000 2.085 195 E HA -0.223 4.125 4.350 -0.002 0.000 0.194 195 E C 2.099 178.706 176.600 0.012 0.000 0.994 195 E CA 1.591 57.972 56.400 -0.031 0.000 0.801 195 E CB -0.216 29.537 29.700 0.087 0.000 0.743 195 E HN 0.691 nan 8.360 nan 0.000 0.453 196 M N -0.083 119.562 119.600 0.074 0.000 2.117 196 M HA -0.159 4.319 4.480 -0.002 0.000 0.262 196 M C 2.311 178.647 176.300 0.059 0.000 1.065 196 M CA 1.026 56.394 55.300 0.112 0.000 1.114 196 M CB -0.028 32.704 32.600 0.220 0.000 1.361 196 M HN 0.103 nan 8.290 nan 0.000 0.408 197 V N 0.143 120.061 119.914 0.008 0.000 2.307 197 V HA -0.214 3.904 4.120 -0.002 0.000 0.245 197 V C 2.566 178.618 176.094 -0.070 0.000 1.045 197 V CA 2.335 64.611 62.300 -0.040 0.000 1.024 197 V CB -1.004 30.721 31.823 -0.162 0.000 0.651 197 V HN 0.639 nan 8.190 nan 0.000 0.449 198 T N -3.171 111.319 114.554 -0.106 0.000 3.037 198 T HA 0.041 4.389 4.350 -0.002 0.000 0.252 198 T C 1.155 175.805 174.700 -0.083 0.000 1.073 198 T CA 0.389 62.421 62.100 -0.113 0.000 1.091 198 T CB -0.037 68.731 68.868 -0.167 0.000 0.935 198 T HN 0.472 nan 8.240 nan 0.000 0.488 199 R N -0.078 120.386 120.500 -0.060 0.000 3.951 199 R HA -0.113 4.226 4.340 -0.002 0.000 0.352 199 R C -0.171 176.100 176.300 -0.049 0.000 1.178 199 R CA 0.627 56.703 56.100 -0.040 0.000 0.949 199 R CB -1.964 28.312 30.300 -0.040 0.000 1.452 199 R HN 0.457 nan 8.270 nan 0.000 0.540 200 R N 0.093 120.544 120.500 -0.082 0.000 2.686 200 R HA 0.636 4.974 4.340 -0.002 0.000 0.286 200 R C -0.394 175.823 176.300 -0.138 0.000 0.969 200 R CA -0.177 55.859 56.100 -0.106 0.000 0.898 200 R CB 1.681 31.898 30.300 -0.140 0.000 1.183 200 R HN 0.197 nan 8.270 nan 0.000 0.456 201 A N 2.760 125.489 122.820 -0.151 0.000 2.567 201 A HA -0.052 4.267 4.320 -0.002 0.000 0.240 201 A C 0.996 178.355 177.584 -0.376 0.000 1.053 201 A CA -0.057 51.844 52.037 -0.227 0.000 0.755 201 A CB 0.158 18.890 19.000 -0.446 0.000 0.978 201 A HN 0.745 nan 8.150 nan 0.000 0.507 202 L N 2.315 123.275 121.223 -0.438 0.000 2.027 202 L HA 0.113 4.451 4.340 -0.002 0.000 0.206 202 L C 0.269 176.683 176.870 -0.761 0.000 1.074 202 L CA 1.991 56.393 54.840 -0.730 0.000 0.745 202 L CB -0.309 41.133 42.059 -1.028 0.000 0.898 202 L HN 0.624 nan 8.230 nan 0.000 0.433 203 F N 0.526 120.265 119.950 -0.353 0.000 2.646 203 F HA 0.387 4.912 4.527 -0.002 0.000 0.336 203 F C -2.163 173.301 175.800 -0.561 0.000 1.437 203 F CA -2.988 54.811 58.000 -0.336 0.000 1.142 203 F CB -0.017 38.890 39.000 -0.156 0.000 1.530 203 F HN 0.014 nan 8.300 nan 0.000 0.591 204 P HA 0.125 nan 4.420 nan 0.000 0.241 204 P C 0.736 177.555 177.300 -0.802 0.000 1.760 204 P CA 0.364 62.456 63.100 -1.680 0.000 1.081 204 P CB 0.160 30.938 31.700 -1.537 0.000 1.975 205 G N 2.237 110.844 108.800 -0.322 0.000 2.483 205 G HA2 0.170 4.129 3.960 -0.002 0.000 0.248 205 G HA3 0.170 4.129 3.960 -0.002 0.000 0.248 205 G C 0.482 175.479 174.900 0.161 0.000 1.248 205 G CA -0.383 44.699 45.100 -0.031 0.000 0.838 205 G HN 0.369 nan 8.290 nan 0.000 0.566 206 D N -1.437 119.007 120.400 0.074 0.000 2.469 206 D HA 0.120 4.759 4.640 -0.002 0.000 0.215 206 D C 0.740 177.060 176.300 0.033 0.000 1.154 206 D CA 0.295 54.358 54.000 0.104 0.000 0.832 206 D CB 0.189 41.044 40.800 0.091 0.000 1.008 206 D HN 0.434 nan 8.370 nan 0.000 0.506 207 S N -1.384 114.310 115.700 -0.010 0.000 2.752 207 S HA 0.349 4.818 4.470 -0.002 0.000 0.284 207 S C 0.643 175.194 174.600 -0.082 0.000 1.189 207 S CA -0.760 57.413 58.200 -0.044 0.000 0.835 207 S CB 1.726 64.886 63.200 -0.067 0.000 1.192 207 S HN -0.126 nan 8.310 nan 0.000 0.506 208 E N -0.326 119.812 120.200 -0.104 0.000 2.072 208 E HA -0.051 4.298 4.350 -0.002 0.000 0.191 208 E C 1.536 177.990 176.600 -0.244 0.000 0.985 208 E CA 1.021 57.340 56.400 -0.136 0.000 0.801 208 E CB -0.222 29.416 29.700 -0.104 0.000 0.750 208 E HN 0.503 nan 8.360 nan 0.000 0.452 209 I N 1.568 121.949 120.570 -0.315 0.000 2.500 209 I HA -0.178 3.991 4.170 -0.002 0.000 0.252 209 I C 1.845 177.561 176.117 -0.669 0.000 1.142 209 I CA 1.274 62.210 61.300 -0.607 0.000 1.451 209 I CB -0.028 37.608 38.000 -0.607 0.000 1.093 209 I HN -0.045 nan 8.210 nan 0.000 0.430 210 D N -0.728 119.454 120.400 -0.365 0.000 2.178 210 D HA -0.250 4.389 4.640 -0.002 0.000 0.202 210 D C 2.121 178.293 176.300 -0.215 0.000 0.974 210 D CA 0.998 54.858 54.000 -0.232 0.000 0.841 210 D CB 0.023 40.747 40.800 -0.126 0.000 0.953 210 D HN 0.290 nan 8.370 nan 0.000 0.478 211 Q N -0.269 119.406 119.800 -0.209 0.000 2.020 211 Q HA -0.083 4.255 4.340 -0.002 0.000 0.202 211 Q C 1.966 177.784 176.000 -0.303 0.000 0.982 211 Q CA 1.102 56.797 55.803 -0.180 0.000 0.838 211 Q CB -0.660 28.017 28.738 -0.102 0.000 0.899 211 Q HN 0.341 nan 8.270 nan 0.000 0.423 212 L N -0.440 120.535 121.223 -0.413 0.000 2.012 212 L HA -0.119 4.220 4.340 -0.002 0.000 0.210 212 L C 1.989 178.370 176.870 -0.814 0.000 1.073 212 L CA 1.754 56.197 54.840 -0.662 0.000 0.748 212 L CB -0.814 40.794 42.059 -0.751 0.000 0.891 212 L HN 0.282 nan 8.230 nan 0.000 0.431 213 F N -0.202 119.306 119.950 -0.736 0.000 2.259 213 F HA -0.045 4.481 4.527 -0.003 0.000 0.298 213 F C 2.595 178.061 175.800 -0.557 0.000 1.088 213 F CA 0.728 58.369 58.000 -0.598 0.000 1.358 213 F CB -0.997 37.816 39.000 -0.312 0.000 1.040 213 F HN 0.122 nan 8.300 nan 0.000 0.505 214 R N 0.249 120.600 120.500 -0.249 0.000 2.091 214 R HA -0.168 4.171 4.340 -0.002 0.000 0.238 214 R C 2.230 178.346 176.300 -0.306 0.000 1.136 214 R CA 1.613 57.572 56.100 -0.234 0.000 0.959 214 R CB -0.619 29.600 30.300 -0.135 0.000 0.856 214 R HN 0.267 nan 8.270 nan 0.000 0.437 215 I N 0.076 120.324 120.570 -0.536 0.000 2.179 215 I HA -0.276 3.893 4.170 -0.002 0.000 0.242 215 I C 1.909 178.060 176.117 0.056 0.000 1.088 215 I CA 1.150 62.051 61.300 -0.666 0.000 1.357 215 I CB -0.323 37.399 38.000 -0.464 0.000 1.051 215 I HN 0.024 nan 8.210 nan 0.000 0.409 216 F N 1.404 121.350 119.950 -0.006 0.000 2.161 216 F HA -0.189 4.337 4.527 -0.002 0.000 0.300 216 F C 2.649 178.481 175.800 0.053 0.000 1.089 216 F CA 1.325 59.418 58.000 0.156 0.000 1.282 216 F CB -1.269 37.887 39.000 0.259 0.000 1.010 216 F HN 0.061 nan 8.300 nan 0.000 0.485 217 R N -0.950 119.495 120.500 -0.092 0.000 2.189 217 R HA -0.065 4.274 4.340 -0.002 0.000 0.223 217 R C 1.970 178.249 176.300 -0.035 0.000 1.092 217 R CA 1.564 57.478 56.100 -0.309 0.000 0.989 217 R CB -0.513 29.404 30.300 -0.637 0.000 0.876 217 R HN 0.215 nan 8.270 nan 0.000 0.457 218 T N 0.306 114.903 114.554 0.071 0.000 2.953 218 T HA 0.058 4.407 4.350 -0.002 0.000 0.247 218 T C 1.189 176.000 174.700 0.184 0.000 1.029 218 T CA 0.543 62.717 62.100 0.125 0.000 1.144 218 T CB 0.179 69.200 68.868 0.255 0.000 0.870 218 T HN -0.031 nan 8.240 nan 0.000 0.446 219 L N 0.467 121.851 121.223 0.267 0.000 2.585 219 L HA 0.458 4.797 4.340 -0.002 0.000 0.226 219 L C 1.151 178.278 176.870 0.428 0.000 1.113 219 L CA 0.415 55.459 54.840 0.340 0.000 0.876 219 L CB -0.743 41.483 42.059 0.279 0.000 1.072 219 L HN 0.447 nan 8.230 nan 0.000 0.468 220 G N -0.479 108.550 108.800 0.381 0.000 2.785 220 G HA2 -0.188 3.770 3.960 -0.002 0.000 0.686 220 G HA3 -0.188 3.770 3.960 -0.002 0.000 0.686 220 G C -0.110 174.923 174.900 0.221 0.000 1.155 220 G CA -0.549 44.737 45.100 0.311 0.000 0.760 220 G HN -0.042 nan 8.290 nan 0.000 0.624 221 T N 5.150 119.742 114.554 0.063 0.000 2.871 221 T HA 0.406 4.754 4.350 -0.002 0.000 0.296 221 T C -1.184 173.266 174.700 -0.417 0.000 0.998 221 T CA 0.483 62.351 62.100 -0.386 0.000 1.162 221 T CB 0.867 69.580 68.868 -0.258 0.000 0.947 221 T HN 0.631 nan 8.240 nan 0.000 0.536 222 P HA 0.352 nan 4.420 nan 0.000 0.274 222 P C -0.879 176.248 177.300 -0.287 0.000 1.237 222 P CA -0.431 62.320 63.100 -0.581 0.000 0.793 222 P CB 0.820 32.029 31.700 -0.817 0.000 0.977 223 D N -0.998 119.305 120.400 -0.161 0.000 2.744 223 D HA 0.171 4.810 4.640 -0.002 0.000 0.304 223 D C 0.775 177.011 176.300 -0.106 0.000 1.179 223 D CA -0.555 53.361 54.000 -0.141 0.000 1.024 223 D CB 0.052 40.803 40.800 -0.082 0.000 1.453 223 D HN 0.071 nan 8.370 nan 0.000 0.529 224 E N -0.335 119.794 120.200 -0.118 0.000 2.153 224 E HA -0.061 4.288 4.350 -0.002 0.000 0.194 224 E C 2.054 178.648 176.600 -0.010 0.000 0.988 224 E CA 0.675 57.026 56.400 -0.082 0.000 0.811 224 E CB -0.261 29.383 29.700 -0.094 0.000 0.746 224 E HN 0.377 nan 8.360 nan 0.000 0.466 225 V N 1.326 121.238 119.914 -0.004 0.000 2.220 225 V HA -0.255 3.864 4.120 -0.002 0.000 0.246 225 V C 2.655 178.781 176.094 0.054 0.000 1.049 225 V CA 2.182 64.495 62.300 0.021 0.000 1.003 225 V CB -0.954 30.879 31.823 0.017 0.000 0.634 225 V HN 0.264 nan 8.190 nan 0.000 0.444 226 V N -4.751 115.211 119.914 0.080 0.000 2.951 226 V HA 0.030 4.149 4.120 -0.002 0.000 0.255 226 V C 0.798 177.021 176.094 0.214 0.000 1.088 226 V CA 0.650 63.027 62.300 0.128 0.000 1.109 226 V CB -0.078 31.845 31.823 0.167 0.000 0.724 226 V HN 0.627 nan 8.190 nan 0.000 0.471 227 W N 2.324 123.604 121.300 -0.032 0.000 2.258 227 W HA 0.592 5.251 4.660 -0.002 0.000 0.287 227 W C -3.392 173.094 176.519 -0.055 0.000 1.024 227 W CA -3.322 54.009 57.345 -0.023 0.000 1.377 227 W CB 0.855 30.293 29.460 -0.037 0.000 1.351 227 W HN 0.109 nan 8.180 nan 0.000 0.334 228 P HA 0.253 nan 4.420 nan 0.000 0.264 228 P C 0.874 178.204 177.300 0.050 0.000 1.193 228 P CA 2.310 65.467 63.100 0.094 0.000 0.763 228 P CB 0.862 32.617 31.700 0.092 0.000 0.810 229 G N 1.735 110.468 108.800 -0.112 0.000 2.213 229 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.236 229 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.236 229 G C 1.006 175.662 174.900 -0.407 0.000 0.991 229 G CA 0.150 45.146 45.100 -0.173 0.000 0.629 229 G HN 0.505 nan 8.290 nan 0.000 0.517 230 V N 1.959 121.454 119.914 -0.698 0.000 2.332 230 V HA -0.116 4.003 4.120 -0.002 0.000 0.248 230 V C 3.040 178.593 176.094 -0.901 0.000 1.055 230 V CA 3.965 65.611 62.300 -1.091 0.000 1.038 230 V CB -0.550 30.524 31.823 -1.248 0.000 0.651 230 V HN 1.175 nan 8.190 nan 0.000 0.450 231 T N -3.594 110.418 114.554 -0.905 0.000 3.155 231 T HA -0.041 4.308 4.350 -0.002 0.000 0.264 231 T C 1.618 176.053 174.700 -0.442 0.000 1.160 231 T CA 1.433 62.852 62.100 -1.136 0.000 1.075 231 T CB -0.119 68.314 68.868 -0.725 0.000 0.921 231 T HN 0.427 nan 8.240 nan 0.000 0.533 232 S N 0.141 115.652 115.700 -0.315 0.000 2.511 232 S HA 0.429 4.898 4.470 -0.002 0.000 0.214 232 S C 0.701 175.255 174.600 -0.077 0.000 0.997 232 S CA -0.421 57.696 58.200 -0.138 0.000 0.908 232 S CB -0.160 62.970 63.200 -0.117 0.000 0.803 232 S HN 0.513 nan 8.310 nan 0.000 0.504 233 M N 1.952 121.489 119.600 -0.106 0.000 2.245 233 M HA 0.132 4.611 4.480 -0.002 0.000 0.330 233 M C -1.640 174.689 176.300 0.049 0.000 1.098 233 M CA -1.571 53.714 55.300 -0.026 0.000 1.172 233 M CB -0.061 32.498 32.600 -0.069 0.000 1.467 233 M HN -0.141 nan 8.290 nan 0.000 0.454 234 P HA -0.195 nan 4.420 nan 0.000 0.216 234 P C 0.128 177.459 177.300 0.051 0.000 1.154 234 P CA 1.523 64.651 63.100 0.047 0.000 0.865 234 P CB 0.172 31.899 31.700 0.045 0.000 0.789 235 D N -4.169 116.282 120.400 0.086 0.000 2.479 235 D HA 0.051 4.689 4.640 -0.002 0.000 0.218 235 D C 0.050 176.425 176.300 0.125 0.000 1.177 235 D CA -0.358 53.694 54.000 0.088 0.000 0.830 235 D CB -0.215 40.647 40.800 0.104 0.000 1.014 235 D HN 0.185 nan 8.370 nan 0.000 0.503 236 Y N 2.500 122.809 120.300 0.015 0.000 2.442 236 Y HA 0.154 4.703 4.550 -0.002 0.000 0.330 236 Y C -0.068 175.596 175.900 -0.394 0.000 1.129 236 Y CA 0.026 58.087 58.100 -0.065 0.000 1.365 236 Y CB 0.482 38.897 38.460 -0.074 0.000 1.233 236 Y HN -0.389 nan 8.280 nan 0.000 0.529 237 K N 7.769 127.035 120.400 -1.890 0.000 2.324 237 K HA 0.298 4.617 4.320 -0.002 0.000 0.253 237 K C -2.298 173.399 176.600 -1.506 0.000 0.932 237 K CA -2.204 53.283 56.287 -1.332 0.000 0.799 237 K CB 1.554 33.457 32.500 -0.996 0.000 1.154 237 K HN 0.364 nan 8.250 nan 0.000 0.425 238 P HA -0.119 nan 4.420 nan 0.000 0.222 238 P C 0.849 177.981 177.300 -0.281 0.000 1.147 238 P CA 1.008 63.910 63.100 -0.330 0.000 0.790 238 P CB 0.267 31.901 31.700 -0.110 0.000 0.780 239 S N -2.173 113.342 115.700 -0.308 0.000 2.603 239 S HA -0.035 4.434 4.470 -0.002 0.000 0.229 239 S C 0.605 175.174 174.600 -0.052 0.000 0.972 239 S CA -0.122 57.983 58.200 -0.157 0.000 0.935 239 S CB -1.262 61.877 63.200 -0.102 0.000 0.769 239 S HN -0.127 nan 8.310 nan 0.000 0.536 240 F N 3.732 123.597 119.950 -0.142 0.000 2.623 240 F HA 0.277 4.803 4.527 -0.002 0.000 0.383 240 F C -1.878 173.742 175.800 -0.300 0.000 1.077 240 F CA -2.553 55.393 58.000 -0.091 0.000 1.268 240 F CB -0.890 38.117 39.000 0.011 0.000 1.053 240 F HN 0.089 nan 8.300 nan 0.000 0.571 241 P HA 0.038 nan 4.420 nan 0.000 0.269 241 P C -0.633 176.164 177.300 -0.837 0.000 1.215 241 P CA -0.375 62.234 63.100 -0.819 0.000 0.780 241 P CB 0.476 31.267 31.700 -1.514 0.000 0.898 242 K N 3.366 123.353 120.400 -0.688 0.000 2.299 242 K HA 0.170 4.489 4.320 -0.002 0.000 0.268 242 K C -1.047 175.320 176.600 -0.388 0.000 1.075 242 K CA -0.471 55.574 56.287 -0.404 0.000 0.936 242 K CB 0.346 32.715 32.500 -0.217 0.000 1.228 242 K HN 0.423 nan 8.250 nan 0.000 0.454 243 W N 2.385 123.661 121.300 -0.040 0.000 2.438 243 W HA 0.404 5.063 4.660 -0.002 0.000 0.324 243 W C 0.235 176.766 176.519 0.020 0.000 1.119 243 W CA -1.045 56.299 57.345 -0.002 0.000 1.221 243 W CB 1.422 30.896 29.460 0.024 0.000 1.253 243 W HN 0.576 nan 8.180 nan 0.000 0.555 244 A N 3.403 126.376 122.820 0.254 0.000 2.371 244 A HA 0.333 4.651 4.320 -0.002 0.000 0.257 244 A C 0.375 178.077 177.584 0.198 0.000 1.089 244 A CA -0.430 51.713 52.037 0.177 0.000 0.794 244 A CB 0.282 19.359 19.000 0.128 0.000 1.029 244 A HN 0.701 nan 8.150 nan 0.000 0.488 245 R N 1.245 121.853 120.500 0.180 0.000 2.594 245 R HA 0.180 4.519 4.340 -0.002 0.000 0.272 245 R C -0.501 175.893 176.300 0.157 0.000 1.074 245 R CA -0.215 56.002 56.100 0.195 0.000 1.105 245 R CB 0.365 30.793 30.300 0.213 0.000 1.008 245 R HN 0.761 nan 8.270 nan 0.000 0.472 246 Q N 1.631 121.522 119.800 0.152 0.000 2.205 246 Q HA 0.119 4.458 4.340 -0.002 0.000 0.249 246 Q C -0.753 175.340 176.000 0.154 0.000 0.948 246 Q CA -0.346 55.525 55.803 0.112 0.000 0.895 246 Q CB 1.187 29.960 28.738 0.058 0.000 1.249 246 Q HN 0.656 nan 8.270 nan 0.000 0.458 247 D N 0.513 120.986 120.400 0.121 0.000 2.304 247 D HA 0.034 4.672 4.640 -0.002 0.000 0.250 247 D C 0.285 176.696 176.300 0.186 0.000 1.107 247 D CA -0.231 53.863 54.000 0.157 0.000 0.885 247 D CB 0.587 41.441 40.800 0.090 0.000 1.192 247 D HN 0.261 nan 8.370 nan 0.000 0.436 248 F N 1.771 121.697 119.950 -0.040 0.000 2.269 248 F HA -0.188 4.338 4.527 -0.002 0.000 0.301 248 F C 2.763 178.507 175.800 -0.093 0.000 1.082 248 F CA 1.063 59.015 58.000 -0.081 0.000 1.360 248 F CB -0.634 38.306 39.000 -0.101 0.000 1.041 248 F HN 0.445 nan 8.300 nan 0.000 0.512 249 S N -0.451 115.312 115.700 0.105 0.000 2.400 249 S HA -0.263 4.205 4.470 -0.002 0.000 0.232 249 S C 2.104 176.689 174.600 -0.025 0.000 1.025 249 S CA 1.334 59.548 58.200 0.024 0.000 0.993 249 S CB -0.583 62.632 63.200 0.025 0.000 0.808 249 S HN 0.458 nan 8.310 nan 0.000 0.478 250 K N 0.484 120.866 120.400 -0.029 0.000 2.228 250 K HA 0.082 4.400 4.320 -0.002 0.000 0.202 250 K C 1.761 178.286 176.600 -0.126 0.000 1.051 250 K CA 0.981 57.231 56.287 -0.062 0.000 0.960 250 K CB -0.053 32.423 32.500 -0.040 0.000 0.743 250 K HN 0.399 nan 8.250 nan 0.000 0.458 251 V N 0.513 120.312 119.914 -0.191 0.000 2.446 251 V HA -0.093 4.025 4.120 -0.002 0.000 0.244 251 V C 1.404 177.305 176.094 -0.322 0.000 1.039 251 V CA 1.144 63.255 62.300 -0.315 0.000 1.045 251 V CB 0.647 32.155 31.823 -0.526 0.000 0.681 251 V HN 0.241 nan 8.190 nan 0.000 0.459 252 V N -2.000 117.739 119.914 -0.291 0.000 2.771 252 V HA 0.446 4.565 4.120 -0.002 0.000 0.355 252 V C -2.581 173.399 176.094 -0.190 0.000 1.289 252 V CA -1.764 60.366 62.300 -0.283 0.000 1.231 252 V CB 0.052 31.641 31.823 -0.389 0.000 1.396 252 V HN 0.313 nan 8.190 nan 0.000 0.628 253 P HA 0.380 nan 4.420 nan 0.000 0.271 253 P C -2.451 174.797 177.300 -0.087 0.000 1.218 253 P CA -1.007 62.037 63.100 -0.093 0.000 0.780 253 P CB 0.889 32.546 31.700 -0.072 0.000 0.901 254 P HA 0.250 nan 4.420 nan 0.000 0.250 254 P C -0.132 177.152 177.300 -0.028 0.000 1.808 254 P CA -0.727 62.350 63.100 -0.039 0.000 1.117 254 P CB -0.013 31.673 31.700 -0.023 0.000 1.602 255 L N 2.365 123.555 121.223 -0.055 0.000 2.578 255 L HA 0.015 4.353 4.340 -0.002 0.000 0.279 255 L C 0.543 177.405 176.870 -0.013 0.000 1.227 255 L CA 0.371 55.184 54.840 -0.045 0.000 0.900 255 L CB -0.337 41.631 42.059 -0.152 0.000 1.144 255 L HN 0.140 nan 8.230 nan 0.000 0.496 256 D N 2.014 122.440 120.400 0.044 0.000 2.363 256 D HA -0.010 4.629 4.640 -0.002 0.000 0.240 256 D C 0.763 177.085 176.300 0.037 0.000 1.236 256 D CA 0.002 54.036 54.000 0.057 0.000 0.927 256 D CB 0.434 41.299 40.800 0.108 0.000 1.150 256 D HN 0.628 nan 8.370 nan 0.000 0.458 257 E N -0.362 119.864 120.200 0.044 0.000 2.274 257 E HA -0.173 4.176 4.350 -0.002 0.000 0.194 257 E C 0.920 177.551 176.600 0.051 0.000 0.996 257 E CA 1.165 57.583 56.400 0.030 0.000 0.840 257 E CB -0.186 29.530 29.700 0.027 0.000 0.772 257 E HN 0.446 nan 8.360 nan 0.000 0.491 258 D N -0.119 120.349 120.400 0.114 0.000 2.088 258 D HA -0.138 4.500 4.640 -0.002 0.000 0.191 258 D C 1.863 178.174 176.300 0.018 0.000 0.992 258 D CA 1.729 55.859 54.000 0.217 0.000 0.831 258 D CB -0.747 40.270 40.800 0.362 0.000 0.973 258 D HN 0.395 nan 8.370 nan 0.000 0.447 259 G N 1.041 109.718 108.800 -0.205 0.000 2.446 259 G HA2 -0.294 3.664 3.960 -0.002 0.000 0.217 259 G HA3 -0.294 3.664 3.960 -0.002 0.000 0.217 259 G C 1.712 176.378 174.900 -0.390 0.000 1.168 259 G CA 0.716 45.330 45.100 -0.810 0.000 0.771 259 G HN 0.237 nan 8.290 nan 0.000 0.551 260 R N 0.271 120.649 120.500 -0.204 0.000 2.083 260 R HA -0.072 4.266 4.340 -0.002 0.000 0.237 260 R C 2.896 179.125 176.300 -0.118 0.000 1.137 260 R CA 1.388 57.436 56.100 -0.087 0.000 0.951 260 R CB -0.771 29.529 30.300 0.000 0.000 0.851 260 R HN 0.398 nan 8.270 nan 0.000 0.434 261 S N 1.229 116.868 115.700 -0.103 0.000 2.369 261 S HA -0.196 4.273 4.470 -0.002 0.000 0.225 261 S C 1.945 176.465 174.600 -0.133 0.000 1.043 261 S CA 1.676 59.833 58.200 -0.071 0.000 1.074 261 S CB -0.289 62.981 63.200 0.116 0.000 0.962 261 S HN 0.287 nan 8.310 nan 0.000 0.433 262 L N 1.370 122.403 121.223 -0.317 0.000 2.017 262 L HA 0.017 4.356 4.340 -0.002 0.000 0.208 262 L C 2.214 178.967 176.870 -0.194 0.000 1.073 262 L CA 1.951 56.488 54.840 -0.506 0.000 0.745 262 L CB -0.976 40.528 42.059 -0.926 0.000 0.894 262 L HN 0.472 nan 8.230 nan 0.000 0.432 263 L N -0.262 120.909 121.223 -0.086 0.000 2.043 263 L HA -0.231 4.108 4.340 -0.002 0.000 0.212 263 L C 2.764 179.630 176.870 -0.006 0.000 1.075 263 L CA 2.299 57.142 54.840 0.006 0.000 0.752 263 L CB -1.013 40.985 42.059 -0.101 0.000 0.891 263 L HN 0.665 nan 8.230 nan 0.000 0.432 264 S N -1.679 113.930 115.700 -0.150 0.000 2.402 264 S HA -0.225 4.244 4.470 -0.002 0.000 0.229 264 S C 1.840 176.121 174.600 -0.532 0.000 1.021 264 S CA 1.116 59.061 58.200 -0.424 0.000 0.974 264 S CB -0.624 62.025 63.200 -0.919 0.000 0.800 264 S HN 0.704 nan 8.310 nan 0.000 0.484 265 Q N 0.148 119.700 119.800 -0.414 0.000 2.297 265 Q HA 0.180 4.519 4.340 -0.002 0.000 0.204 265 Q C 2.101 177.972 176.000 -0.216 0.000 0.962 265 Q CA 1.080 56.629 55.803 -0.424 0.000 0.879 265 Q CB -0.291 28.398 28.738 -0.083 0.000 0.947 265 Q HN 0.648 nan 8.270 nan 0.000 0.462 266 M N -0.206 119.317 119.600 -0.129 0.000 2.388 266 M HA -0.011 4.467 4.480 -0.002 0.000 0.265 266 M C 1.117 177.388 176.300 -0.047 0.000 1.088 266 M CA 0.938 56.223 55.300 -0.024 0.000 1.134 266 M CB 0.345 32.947 32.600 0.003 0.000 1.384 266 M HN 0.119 nan 8.290 nan 0.000 0.447 267 L N -0.744 120.383 121.223 -0.160 0.000 2.848 267 L HA 0.181 4.520 4.340 -0.002 0.000 0.240 267 L C -0.099 176.786 176.870 0.024 0.000 1.232 267 L CA -0.363 54.344 54.840 -0.221 0.000 1.031 267 L CB -0.846 41.017 42.059 -0.327 0.000 1.338 267 L HN 0.218 nan 8.230 nan 0.000 0.509 268 H N -1.435 117.697 119.070 0.103 0.000 2.848 268 H HA -0.043 4.512 4.556 -0.002 0.000 0.341 268 H C 0.454 175.815 175.328 0.055 0.000 1.060 268 H CA -0.153 55.936 56.048 0.068 0.000 1.444 268 H CB 1.023 30.806 29.762 0.035 0.000 1.446 268 H HN 0.037 nan 8.280 nan 0.000 0.583 269 Y N 0.746 121.123 120.300 0.128 0.000 2.109 269 Y HA -0.191 4.358 4.550 -0.002 0.000 0.285 269 Y C 1.413 176.653 175.900 -1.099 0.000 1.131 269 Y CA 1.283 59.185 58.100 -0.330 0.000 1.121 269 Y CB -0.083 38.325 38.460 -0.086 0.000 0.987 269 Y HN 0.654 nan 8.280 nan 0.000 0.495 270 D N 1.060 121.040 120.400 -0.700 0.000 2.434 270 D HA -0.024 4.615 4.640 -0.002 0.000 0.252 270 D C -1.822 174.230 176.300 -0.413 0.000 1.185 270 D CA -1.458 52.022 54.000 -0.866 0.000 0.886 270 D CB 1.158 41.764 40.800 -0.323 0.000 1.148 270 D HN 0.066 nan 8.370 nan 0.000 0.483 271 P HA -0.055 nan 4.420 nan 0.000 0.223 271 P C 0.391 177.692 177.300 0.002 0.000 1.151 271 P CA 0.840 63.893 63.100 -0.078 0.000 0.787 271 P CB 0.316 32.023 31.700 0.013 0.000 0.788 272 N N -0.466 118.232 118.700 -0.003 0.000 2.457 272 N HA -0.021 4.718 4.740 -0.002 0.000 0.180 272 N C 1.604 177.125 175.510 0.019 0.000 1.050 272 N CA 0.653 53.718 53.050 0.025 0.000 0.906 272 N CB -0.185 38.325 38.487 0.039 0.000 0.968 272 N HN 0.159 nan 8.380 nan 0.000 0.445 273 K N 0.359 120.753 120.400 -0.011 0.000 2.211 273 K HA 0.094 4.412 4.320 -0.002 0.000 0.201 273 K C 0.548 177.228 176.600 0.133 0.000 1.052 273 K CA -0.053 56.225 56.287 -0.015 0.000 0.973 273 K CB 0.282 32.666 32.500 -0.193 0.000 0.766 273 K HN 0.063 nan 8.250 nan 0.000 0.466 274 R N 2.115 122.706 120.500 0.152 0.000 2.538 274 R HA 0.028 4.367 4.340 -0.002 0.000 0.282 274 R C -0.034 176.368 176.300 0.169 0.000 1.009 274 R CA -0.002 56.225 56.100 0.212 0.000 1.063 274 R CB 0.169 30.572 30.300 0.172 0.000 0.945 274 R HN 0.108 nan 8.270 nan 0.000 0.414 275 I N 3.502 124.171 120.570 0.166 0.000 2.815 275 I HA -0.098 4.070 4.170 -0.002 0.000 0.291 275 I C 0.346 176.546 176.117 0.137 0.000 1.209 275 I CA 0.514 61.900 61.300 0.142 0.000 1.431 275 I CB 0.722 38.802 38.000 0.133 0.000 1.351 275 I HN 0.830 nan 8.210 nan 0.000 0.585 276 S N 5.717 121.494 115.700 0.129 0.000 2.614 276 S HA 0.359 4.828 4.470 -0.002 0.000 0.265 276 S C 1.030 175.714 174.600 0.141 0.000 1.303 276 S CA -0.243 58.040 58.200 0.138 0.000 1.000 276 S CB 1.631 64.900 63.200 0.114 0.000 0.935 276 S HN 0.786 nan 8.310 nan 0.000 0.551 277 A N 1.229 124.147 122.820 0.162 0.000 1.933 277 A HA -0.115 4.204 4.320 -0.002 0.000 0.218 277 A C 2.145 179.751 177.584 0.036 0.000 1.175 277 A CA 1.834 53.922 52.037 0.085 0.000 0.628 277 A CB -0.863 18.155 19.000 0.029 0.000 0.814 277 A HN 0.959 nan 8.150 nan 0.000 0.444 278 K N -0.312 120.118 120.400 0.051 0.000 2.025 278 K HA -0.017 4.302 4.320 -0.002 0.000 0.207 278 K C 2.115 178.754 176.600 0.066 0.000 1.049 278 K CA 1.230 57.538 56.287 0.034 0.000 0.933 278 K CB -0.363 32.160 32.500 0.037 0.000 0.714 278 K HN 0.313 nan 8.250 nan 0.000 0.438 279 A N 0.922 123.799 122.820 0.095 0.000 1.972 279 A HA -0.051 4.267 4.320 -0.002 0.000 0.219 279 A C 2.284 179.977 177.584 0.182 0.000 1.169 279 A CA 1.698 53.809 52.037 0.124 0.000 0.635 279 A CB -0.715 18.357 19.000 0.120 0.000 0.810 279 A HN 0.502 nan 8.150 nan 0.000 0.446 280 A N -0.171 122.758 122.820 0.182 0.000 1.969 280 A HA 0.008 4.326 4.320 -0.002 0.000 0.218 280 A C 2.063 179.877 177.584 0.383 0.000 1.169 280 A CA 1.261 53.460 52.037 0.269 0.000 0.635 280 A CB -0.559 18.564 19.000 0.205 0.000 0.810 280 A HN 0.473 nan 8.150 nan 0.000 0.445 281 L N -1.007 120.314 121.223 0.164 0.000 2.127 281 L HA -0.216 4.123 4.340 -0.002 0.000 0.211 281 L C 2.594 179.651 176.870 0.312 0.000 1.089 281 L CA 1.112 55.988 54.840 0.061 0.000 0.757 281 L CB -0.347 41.618 42.059 -0.157 0.000 0.899 281 L HN 0.455 nan 8.230 nan 0.000 0.434 282 A N -2.445 120.545 122.820 0.282 0.000 2.345 282 A HA -0.009 4.310 4.320 -0.002 0.000 0.225 282 A C 0.781 178.543 177.584 0.297 0.000 1.243 282 A CA -0.245 51.946 52.037 0.258 0.000 0.875 282 A CB -0.565 18.529 19.000 0.156 0.000 0.929 282 A HN 0.294 nan 8.150 nan 0.000 0.502 283 H N 0.840 120.103 119.070 0.322 0.000 2.815 283 H HA 0.117 4.672 4.556 -0.002 0.000 0.350 283 H C -1.777 173.671 175.328 0.200 0.000 1.080 283 H CA -1.232 54.958 56.048 0.237 0.000 1.433 283 H CB 1.209 31.100 29.762 0.214 0.000 1.432 283 H HN -0.001 nan 8.280 nan 0.000 0.592 284 P HA -0.182 nan 4.420 nan 0.000 0.218 284 P C 1.443 178.860 177.300 0.195 0.000 1.146 284 P CA 0.823 63.943 63.100 0.032 0.000 0.813 284 P CB -0.211 31.429 31.700 -0.100 0.000 0.778 285 F N -0.429 119.657 119.950 0.227 0.000 2.184 285 F HA -0.199 4.326 4.527 -0.002 0.000 0.301 285 F C 1.534 177.183 175.800 -0.251 0.000 1.076 285 F CA 1.460 59.384 58.000 -0.128 0.000 1.295 285 F CB -0.733 37.976 39.000 -0.485 0.000 1.026 285 F HN -0.158 nan 8.300 nan 0.000 0.494 286 F N -0.350 119.676 119.950 0.127 0.000 2.797 286 F HA 0.078 4.604 4.527 -0.002 0.000 0.302 286 F C 2.187 177.900 175.800 -0.146 0.000 1.130 286 F CA 0.261 58.216 58.000 -0.075 0.000 1.387 286 F CB -1.041 38.044 39.000 0.143 0.000 1.107 286 F HN -0.014 nan 8.300 nan 0.000 0.577 287 Q N 1.516 121.346 119.800 0.050 0.000 2.112 287 Q HA -0.211 4.128 4.340 -0.002 0.000 0.206 287 Q C 1.181 177.145 176.000 -0.060 0.000 0.987 287 Q CA 2.125 57.930 55.803 0.004 0.000 0.858 287 Q CB -0.430 28.312 28.738 0.008 0.000 0.905 287 Q HN 0.441 nan 8.270 nan 0.000 0.420 288 D N -1.209 119.126 120.400 -0.108 0.000 2.491 288 D HA 0.070 4.708 4.640 -0.002 0.000 0.228 288 D C -0.390 175.811 176.300 -0.165 0.000 1.183 288 D CA -0.284 53.642 54.000 -0.123 0.000 0.827 288 D CB -0.404 40.330 40.800 -0.111 0.000 0.989 288 D HN -0.003 nan 8.370 nan 0.000 0.494 289 V N 1.151 120.940 119.914 -0.209 0.000 2.740 289 V HA 0.354 4.472 4.120 -0.002 0.000 0.303 289 V C 1.155 177.113 176.094 -0.227 0.000 1.054 289 V CA 0.347 62.487 62.300 -0.266 0.000 1.106 289 V CB 0.851 32.386 31.823 -0.479 0.000 0.957 289 V HN 0.571 nan 8.190 nan 0.000 0.486 290 T N 1.071 115.519 114.554 -0.178 0.000 2.804 290 T HA 0.520 4.868 4.350 -0.002 0.000 0.290 290 T C -0.670 173.968 174.700 -0.102 0.000 1.099 290 T CA -0.961 61.064 62.100 -0.125 0.000 1.011 290 T CB 2.054 70.865 68.868 -0.095 0.000 1.291 290 T HN 0.514 nan 8.240 nan 0.000 0.523 291 K N 2.224 122.583 120.400 -0.069 0.000 2.499 291 K HA 0.405 4.724 4.320 -0.002 0.000 0.215 291 K C -2.533 174.039 176.600 -0.046 0.000 1.041 291 K CA -1.809 54.451 56.287 -0.045 0.000 1.031 291 K CB 0.465 32.954 32.500 -0.018 0.000 1.479 291 K HN 0.459 nan 8.250 nan 0.000 0.518 292 P HA 0.095 nan 4.420 nan 0.000 0.276 292 P C -0.643 176.626 177.300 -0.051 0.000 1.261 292 P CA -0.675 62.391 63.100 -0.058 0.000 0.800 292 P CB 0.760 32.418 31.700 -0.070 0.000 1.066 293 V N -2.170 117.729 119.914 -0.025 0.000 2.483 293 V HA 0.657 4.776 4.120 -0.002 0.000 0.295 293 V C -2.269 173.831 176.094 0.010 0.000 1.035 293 V CA -2.052 60.242 62.300 -0.011 0.000 0.896 293 V CB 0.851 32.677 31.823 0.005 0.000 0.986 293 V HN 0.482 nan 8.190 nan 0.000 0.447 294 P HA 0.319 nan 4.420 nan 0.000 0.276 294 P C -1.295 176.083 177.300 0.130 0.000 1.261 294 P CA -0.155 62.981 63.100 0.061 0.000 0.800 294 P CB 0.658 32.261 31.700 -0.162 0.000 1.066 295 H N 0.686 119.840 119.070 0.140 0.000 2.597 295 H HA 0.495 5.050 4.556 -0.002 0.000 0.303 295 H C -0.919 174.511 175.328 0.169 0.000 1.057 295 H CA -0.434 55.684 56.048 0.116 0.000 1.261 295 H CB -0.600 29.225 29.762 0.105 0.000 1.397 295 H HN 0.071 nan 8.280 nan 0.000 0.461 296 L N 3.894 124.969 121.223 -0.247 0.000 2.329 296 L HA 0.500 4.839 4.340 -0.002 0.000 0.279 296 L C 0.091 176.822 176.870 -0.230 0.000 1.014 296 L CA -1.061 53.702 54.840 -0.128 0.000 0.814 296 L CB 1.228 43.243 42.059 -0.073 0.000 1.257 296 L HN 0.391 nan 8.230 nan 0.000 0.424 297 R N 2.752 123.188 120.500 -0.107 0.000 2.205 297 R HA 0.590 4.929 4.340 -0.002 0.000 0.342 297 R C -0.846 175.450 176.300 -0.008 0.000 1.058 297 R CA -0.155 55.907 56.100 -0.065 0.000 0.904 297 R CB -0.302 29.987 30.300 -0.018 0.000 1.089 297 R HN 0.712 nan 8.270 nan 0.000 0.471 298 L N 0.000 121.207 121.223 -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 54.849 54.840 0.015 0.000 0.813 298 L CB 0.000 42.006 42.059 -0.088 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502