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 2clp_1_K DATA FIRST_RESID 38 DATA SEQUENCE RPATVLGAME MGRRMDAPTS AAVTRAFLER GHTEIDTAFV YSEGQSETIL DATA SEQUENCE GGLGLRLGGS DCRVKIDTKA IPLFGNSLKP DSLRFQLETS LKRLQCPRVD DATA SEQUENCE LFYLHMPDHS TPVEETLRAC HQLHQEGKFV ELGLSNYAAW EVAEICTLCK DATA SEQUENCE SNGWILPTVY QGMYNAITRQ VETELFPCLR HFGLRFYAFN PLAGGLLTGK DATA SEQUENCE YKYEDKDGKQ PVGRFFGNTW AEMYRNRYWK EHHFEGIALV EKALQAAYGA DATA SEQUENCE SAPSMTSATL RWMYHHSQLQ GAHGDAVILG MSSLEQLEQN LAAAEEGPLE DATA SEQUENCE PAVVDAFNQA WHLVAHECPN YFR 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 38 R HA 0.000 nan 4.340 nan 0.000 0.208 38 R C 0.000 176.325 176.300 0.042 0.000 0.893 38 R CA 0.000 56.105 56.100 0.008 0.000 0.921 38 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 39 P HA 0.308 nan 4.420 nan 0.000 0.267 39 P C -0.546 176.840 177.300 0.145 0.000 1.205 39 P CA 0.192 63.333 63.100 0.067 0.000 0.765 39 P CB 1.097 32.788 31.700 -0.015 0.000 0.828 40 A N 3.483 126.358 122.820 0.091 0.000 2.366 40 A HA 0.430 4.750 4.320 0.000 0.000 0.250 40 A C 0.265 177.906 177.584 0.094 0.000 1.099 40 A CA 0.218 52.314 52.037 0.098 0.000 0.794 40 A CB -0.212 18.813 19.000 0.042 0.000 1.056 40 A HN 0.549 nan 8.150 nan 0.000 0.499 41 T N 0.557 115.160 114.554 0.082 0.000 2.841 41 T HA 0.535 4.885 4.350 0.000 0.000 0.285 41 T C -0.707 174.031 174.700 0.063 0.000 0.991 41 T CA -0.311 61.792 62.100 0.006 0.000 0.966 41 T CB 1.193 69.905 68.868 -0.261 0.000 0.962 41 T HN 0.505 nan 8.240 nan 0.000 0.438 42 V N 3.656 123.591 119.914 0.034 0.000 2.628 42 V HA 0.508 4.628 4.120 0.000 0.000 0.306 42 V C -0.387 175.660 176.094 -0.079 0.000 1.045 42 V CA -1.073 61.255 62.300 0.047 0.000 0.905 42 V CB 1.952 33.703 31.823 -0.121 0.000 0.997 42 V HN 0.713 nan 8.190 nan 0.000 0.436 43 L N 3.931 124.916 121.223 -0.397 0.000 2.278 43 L HA 0.639 4.979 4.340 0.000 0.000 0.287 43 L C 0.820 177.507 176.870 -0.306 0.000 1.072 43 L CA 0.370 54.805 54.840 -0.674 0.000 0.819 43 L CB 0.566 41.781 42.059 -1.407 0.000 1.176 43 L HN 0.789 nan 8.230 nan 0.000 0.435 44 G N 4.454 113.134 108.800 -0.199 0.000 2.396 44 G HA2 0.430 4.390 3.960 0.000 0.000 0.292 44 G HA3 0.430 4.390 3.960 0.000 0.000 0.292 44 G C 0.406 175.215 174.900 -0.153 0.000 1.106 44 G CA 0.071 45.091 45.100 -0.134 0.000 1.055 44 G HN 1.019 nan 8.290 nan 0.000 0.424 45 A N 3.510 126.259 122.820 -0.118 0.000 2.532 45 A HA 0.274 4.594 4.320 0.000 0.000 0.273 45 A C 1.623 179.127 177.584 -0.134 0.000 1.342 45 A CA -0.073 51.908 52.037 -0.094 0.000 0.929 45 A CB -0.157 18.828 19.000 -0.025 0.000 1.051 45 A HN 0.735 nan 8.150 nan 0.000 0.521 46 M N -0.999 118.405 119.600 -0.328 0.000 2.156 46 M HA -0.051 4.429 4.480 0.000 0.000 0.264 46 M C 1.522 177.622 176.300 -0.333 0.000 1.067 46 M CA 1.717 56.628 55.300 -0.649 0.000 1.131 46 M CB 0.146 32.205 32.600 -0.902 0.000 1.368 46 M HN 0.349 nan 8.290 nan 0.000 0.416 47 E N 0.132 120.202 120.200 -0.216 0.000 2.502 47 E HA 0.121 4.471 4.350 0.000 0.000 0.194 47 E C -0.204 176.350 176.600 -0.078 0.000 1.062 47 E CA 0.126 56.447 56.400 -0.131 0.000 0.867 47 E CB -0.097 29.541 29.700 -0.103 0.000 0.888 47 E HN 0.465 nan 8.360 nan 0.000 0.510 48 M N -0.349 119.208 119.600 -0.071 0.000 2.227 48 M HA 0.186 4.666 4.480 0.000 0.000 0.349 48 M C 1.060 177.348 176.300 -0.020 0.000 1.443 48 M CA 0.846 56.124 55.300 -0.036 0.000 1.110 48 M CB 0.748 33.332 32.600 -0.027 0.000 1.773 48 M HN 0.294 nan 8.290 nan 0.000 0.463 49 G N 2.473 111.264 108.800 -0.014 0.000 2.258 49 G HA2 -0.266 3.694 3.960 0.000 0.000 0.233 49 G HA3 -0.266 3.694 3.960 0.000 0.000 0.233 49 G C 0.807 175.701 174.900 -0.010 0.000 1.006 49 G CA 0.555 45.650 45.100 -0.009 0.000 0.620 49 G HN 0.665 nan 8.290 nan 0.000 0.511 50 R N -0.031 120.460 120.500 -0.016 0.000 1.921 50 R HA 0.451 4.791 4.340 0.000 0.000 0.190 50 R C 2.409 178.704 176.300 -0.008 0.000 1.595 50 R CA 0.603 56.697 56.100 -0.011 0.000 1.236 50 R CB -0.105 30.184 30.300 -0.018 0.000 1.010 50 R HN 0.189 nan 8.270 nan 0.000 0.482 51 R N -0.493 119.998 120.500 -0.015 0.000 2.161 51 R HA 0.226 4.566 4.340 0.000 0.000 0.213 51 R C 0.044 176.341 176.300 -0.005 0.000 1.055 51 R CA 0.615 56.712 56.100 -0.006 0.000 0.996 51 R CB 0.265 30.561 30.300 -0.006 0.000 0.901 51 R HN 0.246 nan 8.270 nan 0.000 0.456 52 M N 1.921 121.514 119.600 -0.012 0.000 2.205 52 M HA 0.148 4.628 4.480 0.000 0.000 0.344 52 M C -0.742 175.555 176.300 -0.005 0.000 1.085 52 M CA -1.044 54.251 55.300 -0.007 0.000 1.001 52 M CB 1.694 34.286 32.600 -0.013 0.000 1.626 52 M HN 0.000 nan 8.290 nan 0.000 0.442 53 D N 2.623 123.023 120.400 -0.000 0.000 2.393 53 D HA 0.233 4.873 4.640 0.000 0.000 0.250 53 D C 1.002 177.303 176.300 0.002 0.000 1.288 53 D CA -0.337 53.663 54.000 0.001 0.000 0.995 53 D CB 0.379 41.181 40.800 0.003 0.000 1.095 53 D HN 0.600 nan 8.370 nan 0.000 0.523 54 A N -0.096 122.726 122.820 0.003 0.000 1.865 54 A HA -0.083 4.237 4.320 0.000 0.000 0.217 54 A C -0.293 177.296 177.584 0.009 0.000 1.191 54 A CA 1.858 53.898 52.037 0.006 0.000 0.623 54 A CB -1.902 17.102 19.000 0.006 0.000 0.826 54 A HN 0.568 nan 8.150 nan 0.000 0.444 55 P HA -0.133 nan 4.420 nan 0.000 0.214 55 P C 1.524 178.833 177.300 0.014 0.000 1.163 55 P CA 2.088 65.195 63.100 0.012 0.000 0.889 55 P CB -0.380 31.327 31.700 0.011 0.000 0.790 56 T N -0.929 113.632 114.554 0.011 0.000 2.759 56 T HA -0.120 4.230 4.350 0.000 0.000 0.269 56 T C 1.984 176.691 174.700 0.012 0.000 1.042 56 T CA 1.790 63.897 62.100 0.012 0.000 1.140 56 T CB -0.902 67.971 68.868 0.009 0.000 0.864 56 T HN 0.098 nan 8.240 nan 0.000 0.455 57 S N 1.079 116.783 115.700 0.007 0.000 2.368 57 S HA 0.050 4.520 4.470 0.000 0.000 0.224 57 S C 2.585 177.193 174.600 0.013 0.000 1.029 57 S CA 0.822 59.024 58.200 0.003 0.000 0.988 57 S CB -0.475 62.723 63.200 -0.003 0.000 0.838 57 S HN 0.593 nan 8.310 nan 0.000 0.462 58 A N 1.684 124.516 122.820 0.019 0.000 1.902 58 A HA 0.090 4.410 4.320 0.000 0.000 0.217 58 A C 2.355 179.961 177.584 0.037 0.000 1.181 58 A CA 1.713 53.767 52.037 0.028 0.000 0.623 58 A CB -1.113 17.902 19.000 0.025 0.000 0.818 58 A HN 0.506 nan 8.150 nan 0.000 0.443 59 A N -0.646 122.194 122.820 0.033 0.000 1.908 59 A HA -0.041 4.279 4.320 0.000 0.000 0.218 59 A C 2.249 179.865 177.584 0.053 0.000 1.181 59 A CA 1.869 53.929 52.037 0.039 0.000 0.627 59 A CB -0.978 18.041 19.000 0.031 0.000 0.818 59 A HN 0.397 nan 8.150 nan 0.000 0.445 60 V N -0.187 119.755 119.914 0.047 0.000 2.343 60 V HA -0.218 3.902 4.120 0.000 0.000 0.247 60 V C 2.767 178.919 176.094 0.098 0.000 1.051 60 V CA 2.468 64.804 62.300 0.060 0.000 1.036 60 V CB -1.077 30.761 31.823 0.025 0.000 0.654 60 V HN 0.649 nan 8.190 nan 0.000 0.451 61 T N -0.005 114.595 114.554 0.077 0.000 2.746 61 T HA -0.193 4.157 4.350 0.000 0.000 0.267 61 T C 2.340 177.146 174.700 0.177 0.000 1.039 61 T CA 2.022 64.194 62.100 0.121 0.000 1.142 61 T CB -0.447 68.466 68.868 0.075 0.000 0.866 61 T HN 0.638 nan 8.240 nan 0.000 0.444 62 R N 1.315 121.885 120.500 0.117 0.000 2.083 62 R HA 0.196 4.536 4.340 0.000 0.000 0.237 62 R C 2.695 179.061 176.300 0.109 0.000 1.137 62 R CA 1.988 58.147 56.100 0.098 0.000 0.951 62 R CB -1.562 28.776 30.300 0.065 0.000 0.851 62 R HN 0.534 nan 8.270 nan 0.000 0.434 63 A N -0.027 122.864 122.820 0.119 0.000 1.877 63 A HA 0.003 4.323 4.320 0.000 0.000 0.216 63 A C 2.264 179.945 177.584 0.162 0.000 1.186 63 A CA 1.586 53.693 52.037 0.117 0.000 0.620 63 A CB -0.647 18.420 19.000 0.111 0.000 0.822 63 A HN 0.704 nan 8.150 nan 0.000 0.443 64 F N 0.699 120.689 119.950 0.067 0.000 2.095 64 F HA -0.174 4.353 4.527 0.000 0.000 0.298 64 F C 1.905 177.782 175.800 0.129 0.000 1.104 64 F CA 1.979 60.044 58.000 0.107 0.000 1.232 64 F CB -0.306 38.740 39.000 0.077 0.000 0.987 64 F HN 0.142 nan 8.300 nan 0.000 0.475 65 L N 0.254 121.547 121.223 0.116 0.000 2.093 65 L HA -0.100 4.240 4.340 0.000 0.000 0.208 65 L C 2.733 179.556 176.870 -0.078 0.000 1.085 65 L CA 1.406 56.234 54.840 -0.020 0.000 0.755 65 L CB -1.570 40.551 42.059 0.104 0.000 0.904 65 L HN 0.321 nan 8.230 nan 0.000 0.435 66 E N 0.338 120.524 120.200 -0.025 0.000 2.515 66 E HA -0.129 4.222 4.350 0.000 0.000 0.201 66 E C 1.890 178.440 176.600 -0.084 0.000 1.071 66 E CA 0.577 56.954 56.400 -0.039 0.000 0.880 66 E CB -0.437 29.262 29.700 -0.002 0.000 0.828 66 E HN 0.310 nan 8.360 nan 0.000 0.540 67 R N -1.135 119.281 120.500 -0.140 0.000 2.388 67 R HA 0.249 4.589 4.340 0.000 0.000 0.247 67 R C 1.503 177.528 176.300 -0.459 0.000 0.931 67 R CA 0.446 56.409 56.100 -0.230 0.000 1.082 67 R CB 0.149 30.364 30.300 -0.141 0.000 1.135 67 R HN 0.588 nan 8.270 nan 0.000 0.525 68 G N 1.138 109.720 108.800 -0.364 0.000 2.179 68 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 68 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 68 G C 0.232 174.877 174.900 -0.424 0.000 0.977 68 G CA 0.149 45.041 45.100 -0.346 0.000 0.641 68 G HN 0.397 nan 8.290 nan 0.000 0.533 69 H N -0.562 118.270 119.070 -0.398 0.000 2.597 69 H HA 0.532 5.088 4.556 0.000 0.000 0.370 69 H C 1.165 176.297 175.328 -0.327 0.000 1.281 69 H CA 0.936 56.684 56.048 -0.500 0.000 1.422 69 H CB 1.472 30.576 29.762 -1.097 0.000 1.524 69 H HN 0.172 nan 8.280 nan 0.000 0.607 70 T N -0.834 113.773 114.554 0.087 0.000 3.048 70 T HA 0.031 4.381 4.350 0.000 0.000 0.254 70 T C 0.192 175.066 174.700 0.289 0.000 0.942 70 T CA -0.058 62.144 62.100 0.170 0.000 0.931 70 T CB 0.498 69.430 68.868 0.106 0.000 1.220 70 T HN 0.599 nan 8.240 nan 0.000 0.503 71 E N 0.759 121.174 120.200 0.358 0.000 2.207 71 E HA 0.628 4.978 4.350 0.000 0.000 0.270 71 E C -1.348 175.375 176.600 0.205 0.000 0.927 71 E CA -0.704 55.851 56.400 0.258 0.000 0.799 71 E CB 1.359 31.178 29.700 0.199 0.000 1.172 71 E HN 0.375 nan 8.360 nan 0.000 0.404 72 I N 2.664 123.301 120.570 0.111 0.000 2.498 72 I HA 0.257 4.427 4.170 0.000 0.000 0.290 72 I C -1.014 175.135 176.117 0.053 0.000 1.032 72 I CA -0.872 60.424 61.300 -0.007 0.000 1.073 72 I CB 2.092 40.080 38.000 -0.021 0.000 1.251 72 I HN 0.535 nan 8.210 nan 0.000 0.426 73 D N 3.955 124.370 120.400 0.024 0.000 2.349 73 D HA 0.487 5.127 4.640 0.000 0.000 0.232 73 D C -0.542 175.818 176.300 0.100 0.000 1.071 73 D CA 0.040 54.090 54.000 0.083 0.000 0.832 73 D CB 1.497 42.337 40.800 0.066 0.000 1.086 73 D HN 0.519 nan 8.370 nan 0.000 0.504 74 T N 1.738 116.372 114.554 0.133 0.000 2.693 74 T HA 0.888 5.238 4.350 0.000 0.000 0.278 74 T C -1.687 173.019 174.700 0.010 0.000 0.994 74 T CA -0.344 61.879 62.100 0.206 0.000 1.033 74 T CB 1.150 70.105 68.868 0.145 0.000 1.342 74 T HN 0.534 nan 8.240 nan 0.000 0.538 75 A N 0.060 122.772 122.820 -0.180 0.000 2.594 75 A HA 0.584 4.904 4.320 0.000 0.000 0.296 75 A C 0.000 177.467 177.584 -0.195 0.000 1.061 75 A CA -0.550 51.222 52.037 -0.442 0.000 0.689 75 A CB 0.369 18.593 19.000 -1.293 0.000 1.280 75 A HN 0.865 nan 8.150 nan 0.000 0.406 76 F N 1.895 121.760 119.950 -0.141 0.000 2.147 76 F HA -0.144 4.383 4.527 0.000 0.000 0.301 76 F C 1.589 177.359 175.800 -0.050 0.000 1.084 76 F CA 2.995 60.972 58.000 -0.039 0.000 1.268 76 F CB 0.220 39.236 39.000 0.028 0.000 1.009 76 F HN 0.336 nan 8.300 nan 0.000 0.486 77 V N -0.366 119.474 119.914 -0.122 0.000 3.354 77 V HA 0.008 4.128 4.120 0.000 0.000 0.258 77 V C 0.272 176.331 176.094 -0.058 0.000 1.159 77 V CA -0.011 62.203 62.300 -0.142 0.000 1.125 77 V CB -0.662 31.202 31.823 0.068 0.000 0.774 77 V HN 0.179 nan 8.190 nan 0.000 0.464 78 Y N 1.503 121.768 120.300 -0.059 0.000 2.526 78 Y HA 0.112 4.662 4.550 0.000 0.000 0.330 78 Y C 1.478 177.329 175.900 -0.081 0.000 1.156 78 Y CA 0.259 58.321 58.100 -0.064 0.000 1.419 78 Y CB 0.392 38.822 38.460 -0.050 0.000 1.250 78 Y HN 0.466 nan 8.280 nan 0.000 0.540 79 S N 0.913 116.675 115.700 0.105 0.000 3.378 79 S HA -0.316 4.154 4.470 0.000 0.000 0.365 79 S C 0.391 174.976 174.600 -0.025 0.000 0.951 79 S CA 0.693 58.909 58.200 0.028 0.000 1.274 79 S CB -2.389 60.819 63.200 0.013 0.000 0.915 79 S HN 1.377 nan 8.310 nan 0.000 0.513 80 E N -0.919 119.242 120.200 -0.065 0.000 2.660 80 E HA 0.017 4.367 4.350 0.000 0.000 0.260 80 E C 1.505 177.996 176.600 -0.181 0.000 1.122 80 E CA 1.777 58.093 56.400 -0.140 0.000 0.755 80 E CB -2.543 27.094 29.700 -0.105 0.000 1.345 80 E HN 2.808 nan 8.360 nan 0.000 0.421 81 G N -3.921 104.769 108.800 -0.184 0.000 2.194 81 G HA2 0.024 3.984 3.960 0.000 0.000 0.236 81 G HA3 0.024 3.984 3.960 0.000 0.000 0.236 81 G C 1.353 176.207 174.900 -0.076 0.000 0.987 81 G CA 1.484 46.476 45.100 -0.180 0.000 0.635 81 G HN 2.099 nan 8.290 nan 0.000 0.520 82 Q N 0.226 119.998 119.800 -0.047 0.000 2.230 82 Q HA 0.279 4.619 4.340 0.000 0.000 0.202 82 Q C 2.724 178.724 176.000 -0.001 0.000 0.963 82 Q CA 2.416 58.206 55.803 -0.021 0.000 0.866 82 Q CB -0.635 28.092 28.738 -0.018 0.000 0.931 82 Q HN 1.408 nan 8.270 nan 0.000 0.452 83 S N 0.323 116.033 115.700 0.017 0.000 2.344 83 S HA -0.231 4.239 4.470 0.000 0.000 0.217 83 S C 1.966 176.588 174.600 0.038 0.000 1.033 83 S CA 1.666 59.890 58.200 0.039 0.000 1.017 83 S CB -0.292 62.969 63.200 0.102 0.000 0.941 83 S HN 0.768 nan 8.310 nan 0.000 0.430 84 E N -0.203 120.020 120.200 0.040 0.000 2.130 84 E HA -0.130 4.220 4.350 0.000 0.000 0.196 84 E C 2.164 178.782 176.600 0.031 0.000 0.998 84 E CA 1.748 58.173 56.400 0.042 0.000 0.806 84 E CB -0.371 29.355 29.700 0.044 0.000 0.738 84 E HN 0.603 nan 8.360 nan 0.000 0.459 85 T N 1.113 115.677 114.554 0.016 0.000 2.857 85 T HA -0.074 4.276 4.350 0.000 0.000 0.266 85 T C 1.980 176.689 174.700 0.016 0.000 1.048 85 T CA 0.645 62.753 62.100 0.014 0.000 1.139 85 T CB -0.100 68.770 68.868 0.002 0.000 0.874 85 T HN 0.105 nan 8.240 nan 0.000 0.455 86 I N 0.878 121.456 120.570 0.014 0.000 2.142 86 I HA -0.153 4.017 4.170 0.000 0.000 0.240 86 I C 2.306 178.435 176.117 0.020 0.000 1.078 86 I CA 1.340 62.648 61.300 0.014 0.000 1.343 86 I CB -0.388 37.618 38.000 0.010 0.000 1.046 86 I HN 0.189 nan 8.210 nan 0.000 0.405 87 L N 0.327 121.564 121.223 0.024 0.000 2.042 87 L HA -0.176 4.164 4.340 0.000 0.000 0.210 87 L C 2.631 179.522 176.870 0.034 0.000 1.076 87 L CA 1.614 56.472 54.840 0.030 0.000 0.749 87 L CB -1.249 40.831 42.059 0.035 0.000 0.893 87 L HN 0.353 nan 8.230 nan 0.000 0.432 88 G N -0.526 108.294 108.800 0.033 0.000 2.470 88 G HA2 -0.158 3.802 3.960 0.000 0.000 0.220 88 G HA3 -0.158 3.802 3.960 0.000 0.000 0.220 88 G C 1.320 176.236 174.900 0.027 0.000 1.121 88 G CA 0.691 45.811 45.100 0.033 0.000 0.766 88 G HN 0.509 nan 8.290 nan 0.000 0.553 89 G N -0.132 108.682 108.800 0.024 0.000 3.434 89 G HA2 0.345 4.305 3.960 0.000 0.000 0.258 89 G HA3 0.345 4.305 3.960 0.000 0.000 0.258 89 G C 0.979 175.893 174.900 0.022 0.000 1.128 89 G CA -0.376 44.737 45.100 0.021 0.000 0.792 89 G HN 0.373 nan 8.290 nan 0.000 0.539 90 L N 0.473 121.712 121.223 0.027 0.000 2.653 90 L HA 0.249 4.589 4.340 0.000 0.000 0.231 90 L C 1.766 178.655 176.870 0.031 0.000 1.153 90 L CA 0.141 54.999 54.840 0.030 0.000 0.933 90 L CB 0.160 42.240 42.059 0.035 0.000 1.175 90 L HN 0.267 nan 8.230 nan 0.000 0.473 91 G N 1.022 109.839 108.800 0.028 0.000 2.341 91 G HA2 -0.292 3.668 3.960 0.000 0.000 0.292 91 G HA3 -0.292 3.668 3.960 0.000 0.000 0.292 91 G C 0.634 175.552 174.900 0.031 0.000 1.021 91 G CA 0.251 45.367 45.100 0.027 0.000 0.905 91 G HN 0.422 nan 8.290 nan 0.000 0.508 92 L N -0.919 120.326 121.223 0.037 0.000 2.612 92 L HA 0.289 4.629 4.340 0.000 0.000 0.230 92 L C 2.216 179.109 176.870 0.039 0.000 1.140 92 L CA 0.388 55.254 54.840 0.043 0.000 0.896 92 L CB -0.424 41.667 42.059 0.054 0.000 1.065 92 L HN 0.760 nan 8.230 nan 0.000 0.447 93 R N 0.680 121.199 120.500 0.032 0.000 3.301 93 R HA -0.196 4.144 4.340 0.000 0.000 0.249 93 R C 0.193 176.512 176.300 0.032 0.000 0.964 93 R CA 1.048 57.164 56.100 0.028 0.000 0.653 93 R CB -3.352 26.962 30.300 0.024 0.000 1.043 93 R HN 0.368 nan 8.270 nan 0.000 0.454 94 L N -0.402 120.843 121.223 0.038 0.000 2.499 94 L HA 0.345 4.685 4.340 0.000 0.000 0.281 94 L C 2.132 179.025 176.870 0.038 0.000 1.234 94 L CA 1.435 56.302 54.840 0.044 0.000 0.839 94 L CB 0.491 42.580 42.059 0.051 0.000 1.104 94 L HN 1.075 nan 8.230 nan 0.000 0.500 95 G N 1.718 110.544 108.800 0.043 0.000 2.189 95 G HA2 -0.221 3.739 3.960 0.000 0.000 0.267 95 G HA3 -0.221 3.739 3.960 0.000 0.000 0.267 95 G C 0.438 175.352 174.900 0.023 0.000 0.975 95 G CA 0.137 45.258 45.100 0.035 0.000 0.644 95 G HN 1.068 nan 8.290 nan 0.000 0.537 96 G N -1.233 107.581 108.800 0.023 0.000 2.552 96 G HA2 0.608 4.568 3.960 0.000 0.000 0.324 96 G HA3 0.608 4.568 3.960 0.000 0.000 0.324 96 G C 1.028 175.937 174.900 0.016 0.000 1.217 96 G CA 0.936 46.045 45.100 0.015 0.000 0.989 96 G HN 0.470 nan 8.290 nan 0.000 0.490 97 S N -0.396 115.310 115.700 0.010 0.000 2.377 97 S HA -0.153 4.317 4.470 0.000 0.000 0.224 97 S C 1.876 176.485 174.600 0.015 0.000 1.042 97 S CA 2.089 60.295 58.200 0.010 0.000 1.086 97 S CB -0.490 62.713 63.200 0.006 0.000 0.995 97 S HN 0.909 nan 8.310 nan 0.000 0.428 98 D N 0.802 121.211 120.400 0.014 0.000 3.085 98 D HA 0.418 5.058 4.640 0.000 0.000 0.243 98 D C 0.207 176.521 176.300 0.022 0.000 1.232 98 D CA 0.289 54.299 54.000 0.017 0.000 0.913 98 D CB -1.106 39.702 40.800 0.013 0.000 1.108 98 D HN 0.602 nan 8.370 nan 0.000 0.468 99 C N -1.418 117.898 119.300 0.027 0.000 2.345 99 C HA 0.832 5.292 4.460 0.000 0.000 0.369 99 C C 1.459 176.473 174.990 0.040 0.000 1.273 99 C CA -0.502 58.538 59.018 0.036 0.000 2.310 99 C CB 1.324 29.088 27.740 0.041 0.000 2.219 99 C HN 0.535 nan 8.230 nan 0.000 0.587 100 R N 0.331 120.861 120.500 0.050 0.000 2.320 100 R HA 0.368 4.708 4.340 0.000 0.000 0.193 100 R C -0.393 175.952 176.300 0.075 0.000 0.885 100 R CA 0.074 56.207 56.100 0.055 0.000 1.085 100 R CB 0.291 30.624 30.300 0.056 0.000 1.253 100 R HN 0.539 nan 8.270 nan 0.000 0.636 101 V N 2.566 122.533 119.914 0.089 0.000 2.715 101 V HA 0.278 4.398 4.120 0.000 0.000 0.310 101 V C -0.736 175.423 176.094 0.108 0.000 1.054 101 V CA -0.971 61.400 62.300 0.118 0.000 0.928 101 V CB 2.149 34.056 31.823 0.140 0.000 1.007 101 V HN 0.038 nan 8.190 nan 0.000 0.437 102 K N 3.909 124.384 120.400 0.125 0.000 2.227 102 K HA 0.486 4.806 4.320 0.000 0.000 0.280 102 K C -0.743 175.936 176.600 0.131 0.000 1.041 102 K CA -0.425 55.934 56.287 0.121 0.000 0.905 102 K CB 1.778 34.355 32.500 0.128 0.000 1.068 102 K HN 0.451 nan 8.250 nan 0.000 0.470 103 I N 2.360 123.001 120.570 0.118 0.000 2.441 103 I HA 0.226 4.396 4.170 0.000 0.000 0.295 103 I C -1.101 175.095 176.117 0.133 0.000 0.994 103 I CA -0.615 60.755 61.300 0.117 0.000 1.144 103 I CB 1.370 39.429 38.000 0.099 0.000 1.314 103 I HN 0.428 nan 8.210 nan 0.000 0.445 104 D N 4.866 125.357 120.400 0.152 0.000 2.375 104 D HA 0.569 5.209 4.640 0.000 0.000 0.247 104 D C -0.490 175.921 176.300 0.184 0.000 1.061 104 D CA -0.181 53.934 54.000 0.191 0.000 0.834 104 D CB 1.986 42.967 40.800 0.303 0.000 1.247 104 D HN 0.508 nan 8.370 nan 0.000 0.489 105 T N 0.499 115.173 114.554 0.200 0.000 2.804 105 T HA 0.710 5.060 4.350 0.000 0.000 0.290 105 T C -1.483 173.306 174.700 0.149 0.000 1.099 105 T CA -0.683 61.516 62.100 0.164 0.000 1.011 105 T CB 1.242 70.220 68.868 0.183 0.000 1.291 105 T HN 0.291 nan 8.240 nan 0.000 0.523 106 K N 0.310 120.735 120.400 0.042 0.000 2.512 106 K HA 0.797 5.117 4.320 0.000 0.000 0.263 106 K C -1.538 175.064 176.600 0.004 0.000 0.966 106 K CA -1.185 55.025 56.287 -0.128 0.000 0.851 106 K CB 2.238 34.530 32.500 -0.347 0.000 1.395 106 K HN 0.628 nan 8.250 nan 0.000 0.440 107 A N 2.204 124.949 122.820 -0.126 0.000 2.343 107 A HA 0.732 5.052 4.320 0.000 0.000 0.316 107 A C -0.367 177.209 177.584 -0.013 0.000 1.104 107 A CA -0.893 51.124 52.037 -0.033 0.000 0.768 107 A CB 0.413 19.413 19.000 -0.000 0.000 1.213 107 A HN 0.766 nan 8.150 nan 0.000 0.456 108 I N 0.152 120.732 120.570 0.016 0.000 2.750 108 I HA 0.720 4.890 4.170 0.000 0.000 0.308 108 I C -2.417 173.664 176.117 -0.060 0.000 1.016 108 I CA -2.792 58.486 61.300 -0.037 0.000 1.098 108 I CB 2.758 40.697 38.000 -0.101 0.000 1.279 108 I HN 0.327 nan 8.210 nan 0.000 0.454 109 P HA 0.376 nan 4.420 nan 0.000 0.257 109 P C -0.531 176.652 177.300 -0.196 0.000 1.737 109 P CA -0.009 63.018 63.100 -0.122 0.000 1.130 109 P CB 0.319 31.938 31.700 -0.134 0.000 1.572 110 L N -0.481 120.566 121.223 -0.294 0.000 2.365 110 L HA 0.482 4.822 4.340 0.000 0.000 0.267 110 L C 0.876 177.443 176.870 -0.504 0.000 1.033 110 L CA -0.849 53.597 54.840 -0.657 0.000 0.802 110 L CB 0.233 41.497 42.059 -1.325 0.000 1.267 110 L HN 0.026 nan 8.230 nan 0.000 0.457 111 F N -0.619 119.348 119.950 0.028 0.000 2.183 111 F HA -0.302 4.225 4.527 0.000 0.000 0.318 111 F C 1.633 177.444 175.800 0.018 0.000 0.130 111 F CA 0.748 58.768 58.000 0.032 0.000 0.912 111 F CB -1.627 37.408 39.000 0.057 0.000 4.135 111 F HN 0.613 nan 8.300 nan 0.000 0.137 112 G N 0.743 109.682 108.800 0.232 0.000 2.501 112 G HA2 -0.115 3.845 3.960 0.000 0.000 0.220 112 G HA3 -0.115 3.845 3.960 0.000 0.000 0.220 112 G C 0.348 175.288 174.900 0.066 0.000 1.114 112 G CA 0.971 46.134 45.100 0.104 0.000 0.757 112 G HN 0.496 nan 8.290 nan 0.000 0.559 113 N N 0.332 119.089 118.700 0.095 0.000 2.515 113 N HA 0.378 5.118 4.740 0.000 0.000 0.279 113 N C 0.040 175.551 175.510 0.001 0.000 1.164 113 N CA 0.214 53.292 53.050 0.047 0.000 0.982 113 N CB 1.651 40.185 38.487 0.080 0.000 1.170 113 N HN 0.308 nan 8.380 nan 0.000 0.474 114 S N -0.384 115.312 115.700 -0.006 0.000 2.810 114 S HA 0.506 4.976 4.470 0.000 0.000 0.315 114 S C 0.259 174.848 174.600 -0.019 0.000 1.138 114 S CA -0.829 57.360 58.200 -0.018 0.000 0.889 114 S CB 0.926 64.124 63.200 -0.003 0.000 1.236 114 S HN 0.427 nan 8.310 nan 0.000 0.548 115 L N 0.267 121.478 121.223 -0.021 0.000 2.818 115 L HA 0.337 4.677 4.340 0.000 0.000 0.243 115 L C 0.388 177.259 176.870 0.001 0.000 1.185 115 L CA -0.198 54.635 54.840 -0.011 0.000 0.988 115 L CB -0.286 41.762 42.059 -0.017 0.000 1.292 115 L HN 0.546 nan 8.230 nan 0.000 0.519 116 K N 0.828 121.233 120.400 0.008 0.000 2.276 116 K HA 0.080 4.400 4.320 0.000 0.000 0.259 116 K C -1.405 175.204 176.600 0.015 0.000 1.001 116 K CA -1.456 54.839 56.287 0.012 0.000 0.927 116 K CB 0.579 33.092 32.500 0.021 0.000 0.969 116 K HN -0.236 nan 8.250 nan 0.000 0.490 117 P HA -0.221 nan 4.420 nan 0.000 0.216 117 P C 0.323 177.620 177.300 -0.004 0.000 1.157 117 P CA 1.463 64.556 63.100 -0.011 0.000 0.880 117 P CB 0.206 31.890 31.700 -0.025 0.000 0.791 118 D N -1.382 119.032 120.400 0.023 0.000 2.084 118 D HA -0.129 4.511 4.640 0.000 0.000 0.194 118 D C 2.188 178.588 176.300 0.167 0.000 0.990 118 D CA 1.430 55.462 54.000 0.053 0.000 0.826 118 D CB -1.042 39.832 40.800 0.123 0.000 0.971 118 D HN 0.043 nan 8.370 nan 0.000 0.453 119 S N -0.416 115.396 115.700 0.186 0.000 2.368 119 S HA -0.096 4.374 4.470 0.000 0.000 0.225 119 S C 2.055 176.713 174.600 0.096 0.000 1.030 119 S CA 0.565 58.879 58.200 0.191 0.000 0.999 119 S CB -0.427 62.817 63.200 0.073 0.000 0.844 119 S HN 0.227 nan 8.310 nan 0.000 0.459 120 L N 1.124 122.377 121.223 0.050 0.000 2.013 120 L HA -0.170 4.170 4.340 0.000 0.000 0.212 120 L C 2.843 179.723 176.870 0.015 0.000 1.073 120 L CA 1.963 56.832 54.840 0.048 0.000 0.753 120 L CB -0.372 41.723 42.059 0.060 0.000 0.890 120 L HN 0.370 nan 8.230 nan 0.000 0.432 121 R N -0.752 119.723 120.500 -0.043 0.000 2.070 121 R HA -0.217 4.123 4.340 0.000 0.000 0.232 121 R C 2.353 178.579 176.300 -0.122 0.000 1.138 121 R CA 2.016 58.035 56.100 -0.135 0.000 0.936 121 R CB -0.565 29.596 30.300 -0.233 0.000 0.839 121 R HN 0.225 nan 8.270 nan 0.000 0.429 122 F N 1.289 121.193 119.950 -0.078 0.000 2.115 122 F HA -0.320 4.207 4.527 0.000 0.000 0.300 122 F C 2.722 178.443 175.800 -0.131 0.000 1.092 122 F CA 1.870 59.825 58.000 -0.075 0.000 1.245 122 F CB -0.153 38.810 39.000 -0.063 0.000 0.995 122 F HN 0.243 nan 8.300 nan 0.000 0.481 123 Q N -0.627 119.126 119.800 -0.077 0.000 2.046 123 Q HA -0.193 4.147 4.340 0.000 0.000 0.200 123 Q C 2.203 178.132 176.000 -0.117 0.000 0.975 123 Q CA 1.339 56.866 55.803 -0.461 0.000 0.836 123 Q CB -0.448 27.881 28.738 -0.681 0.000 0.896 123 Q HN 0.359 nan 8.270 nan 0.000 0.428 124 L N 1.412 122.596 121.223 -0.065 0.000 2.027 124 L HA -0.147 4.193 4.340 0.000 0.000 0.206 124 L C 1.907 178.750 176.870 -0.045 0.000 1.074 124 L CA 1.832 56.611 54.840 -0.101 0.000 0.745 124 L CB -0.450 41.375 42.059 -0.390 0.000 0.898 124 L HN 0.142 nan 8.230 nan 0.000 0.433 125 E N -1.147 119.023 120.200 -0.049 0.000 2.118 125 E HA -0.220 4.130 4.350 0.000 0.000 0.195 125 E C 1.905 178.538 176.600 0.055 0.000 0.992 125 E CA 1.783 58.171 56.400 -0.020 0.000 0.804 125 E CB -0.188 29.482 29.700 -0.051 0.000 0.741 125 E HN 0.560 nan 8.360 nan 0.000 0.458 126 T N 0.432 115.062 114.554 0.127 0.000 2.737 126 T HA -0.094 4.256 4.350 0.000 0.000 0.265 126 T C 2.146 176.957 174.700 0.186 0.000 1.038 126 T CA 1.169 63.387 62.100 0.198 0.000 1.144 126 T CB -0.141 68.942 68.868 0.358 0.000 0.866 126 T HN 0.052 nan 8.240 nan 0.000 0.434 127 S N 1.538 117.371 115.700 0.221 0.000 2.374 127 S HA -0.050 4.420 4.470 0.000 0.000 0.227 127 S C 2.017 176.679 174.600 0.103 0.000 1.037 127 S CA 1.012 59.322 58.200 0.184 0.000 1.024 127 S CB -0.541 62.779 63.200 0.200 0.000 0.861 127 S HN 0.352 nan 8.310 nan 0.000 0.456 128 L N 1.374 122.637 121.223 0.067 0.000 1.994 128 L HA -0.161 4.179 4.340 0.000 0.000 0.208 128 L C 3.064 179.959 176.870 0.041 0.000 1.071 128 L CA 1.766 56.629 54.840 0.039 0.000 0.745 128 L CB -0.925 41.138 42.059 0.007 0.000 0.892 128 L HN 0.388 nan 8.230 nan 0.000 0.431 129 K N 0.517 120.945 120.400 0.046 0.000 2.152 129 K HA -0.191 4.129 4.320 0.000 0.000 0.206 129 K C 2.100 178.727 176.600 0.044 0.000 1.048 129 K CA 1.657 57.969 56.287 0.042 0.000 0.933 129 K CB -0.770 31.760 32.500 0.050 0.000 0.721 129 K HN 0.380 nan 8.250 nan 0.000 0.447 130 R N -0.486 120.047 120.500 0.055 0.000 2.062 130 R HA 0.167 4.507 4.340 0.000 0.000 0.229 130 R C 2.414 178.738 176.300 0.041 0.000 1.128 130 R CA 1.281 57.408 56.100 0.045 0.000 0.960 130 R CB -0.375 29.954 30.300 0.049 0.000 0.855 130 R HN 0.356 nan 8.270 nan 0.000 0.432 131 L N 1.357 122.610 121.223 0.049 0.000 2.551 131 L HA -0.058 4.282 4.340 0.000 0.000 0.228 131 L C 0.204 177.097 176.870 0.038 0.000 1.153 131 L CA 0.501 55.369 54.840 0.047 0.000 0.851 131 L CB -0.369 41.725 42.059 0.057 0.000 0.959 131 L HN 0.286 nan 8.230 nan 0.000 0.451 132 Q N -0.412 119.408 119.800 0.033 0.000 2.451 132 Q HA -0.232 4.108 4.340 0.000 0.000 0.305 132 Q C -0.287 175.728 176.000 0.024 0.000 1.345 132 Q CA 0.655 56.474 55.803 0.026 0.000 0.854 132 Q CB -2.222 26.530 28.738 0.024 0.000 1.162 132 Q HN 0.690 nan 8.270 nan 0.000 0.440 133 C N -3.518 115.796 119.300 0.024 0.000 3.090 133 C HA 0.719 5.179 4.460 0.000 0.000 0.305 133 C C -1.663 173.333 174.990 0.010 0.000 1.292 133 C CA -1.294 57.736 59.018 0.020 0.000 1.482 133 C CB 1.864 29.622 27.740 0.030 0.000 1.897 133 C HN 0.199 nan 8.230 nan 0.000 0.469 134 P HA 0.091 nan 4.420 nan 0.000 0.226 134 P C -0.024 177.264 177.300 -0.019 0.000 1.161 134 P CA 0.990 64.081 63.100 -0.014 0.000 0.804 134 P CB 0.227 31.916 31.700 -0.020 0.000 0.829 135 R N -0.746 119.754 120.500 -0.001 0.000 2.663 135 R HA 0.528 4.868 4.340 0.000 0.000 0.267 135 R C -1.155 175.174 176.300 0.049 0.000 1.038 135 R CA -0.954 55.153 56.100 0.012 0.000 0.886 135 R CB 1.399 31.695 30.300 -0.007 0.000 1.249 135 R HN -0.178 nan 8.270 nan 0.000 0.463 136 V N -0.714 119.251 119.914 0.084 0.000 2.834 136 V HA 0.395 4.515 4.120 0.000 0.000 0.313 136 V C 0.174 176.355 176.094 0.146 0.000 1.060 136 V CA -0.502 61.866 62.300 0.113 0.000 0.989 136 V CB 1.853 33.752 31.823 0.126 0.000 1.041 136 V HN 0.912 nan 8.190 nan 0.000 0.459 137 D N 0.672 121.148 120.400 0.128 0.000 2.249 137 D HA 0.151 4.791 4.640 0.000 0.000 0.205 137 D C 0.009 176.382 176.300 0.122 0.000 0.962 137 D CA 1.136 55.210 54.000 0.124 0.000 0.860 137 D CB 0.878 41.744 40.800 0.109 0.000 0.955 137 D HN 0.395 nan 8.370 nan 0.000 0.505 138 L N 0.073 121.349 121.223 0.090 0.000 2.464 138 L HA 0.417 4.757 4.340 0.000 0.000 0.266 138 L C -2.001 174.834 176.870 -0.058 0.000 0.965 138 L CA -0.892 53.920 54.840 -0.047 0.000 0.833 138 L CB 2.317 44.283 42.059 -0.155 0.000 1.296 138 L HN -0.257 nan 8.230 nan 0.000 0.405 139 F N 5.004 124.681 119.950 -0.455 0.000 2.500 139 F HA 0.570 5.097 4.527 0.000 0.000 0.349 139 F C -1.486 173.989 175.800 -0.542 0.000 1.127 139 F CA -0.641 57.050 58.000 -0.515 0.000 0.998 139 F CB 0.797 39.254 39.000 -0.905 0.000 1.237 139 F HN 0.418 nan 8.300 nan 0.000 0.439 140 Y N 5.102 124.948 120.300 -0.756 0.000 2.320 140 Y HA 0.470 5.020 4.550 0.000 0.000 0.324 140 Y C 0.056 175.437 175.900 -0.864 0.000 1.190 140 Y CA -0.780 56.902 58.100 -0.697 0.000 1.215 140 Y CB 1.122 39.285 38.460 -0.496 0.000 1.221 140 Y HN 0.341 nan 8.280 nan 0.000 0.486 141 L N 3.357 124.341 121.223 -0.399 0.000 2.283 141 L HA 0.155 4.495 4.340 0.000 0.000 0.287 141 L C 1.170 178.026 176.870 -0.024 0.000 1.073 141 L CA -0.059 54.648 54.840 -0.222 0.000 0.822 141 L CB 0.291 42.283 42.059 -0.112 0.000 1.186 141 L HN 0.875 nan 8.230 nan 0.000 0.436 142 H N 3.732 122.707 119.070 -0.159 0.000 2.352 142 H HA 0.027 4.583 4.556 0.000 0.000 0.299 142 H C 0.280 175.521 175.328 -0.146 0.000 1.097 142 H CA 1.313 57.250 56.048 -0.185 0.000 1.311 142 H CB 0.382 30.024 29.762 -0.200 0.000 1.377 142 H HN 0.494 nan 8.280 nan 0.000 0.504 143 M N -1.234 118.382 119.600 0.027 0.000 2.603 143 M HA 0.285 4.765 4.480 0.000 0.000 0.275 143 M C -2.624 173.414 176.300 -0.438 0.000 1.226 143 M CA -2.061 53.118 55.300 -0.201 0.000 0.870 143 M CB 2.829 35.291 32.600 -0.231 0.000 1.716 143 M HN -0.202 nan 8.290 nan 0.000 0.482 144 P HA 0.032 nan 4.420 nan 0.000 0.266 144 P C -1.168 175.756 177.300 -0.628 0.000 1.195 144 P CA 0.208 62.696 63.100 -1.021 0.000 0.768 144 P CB 0.342 31.306 31.700 -1.228 0.000 0.838 145 D N 1.770 121.931 120.400 -0.398 0.000 2.493 145 D HA 0.048 4.688 4.640 0.000 0.000 0.235 145 D C 0.706 176.893 176.300 -0.189 0.000 1.117 145 D CA -0.295 53.559 54.000 -0.243 0.000 0.930 145 D CB -0.223 40.511 40.800 -0.109 0.000 1.010 145 D HN 0.329 nan 8.370 nan 0.000 0.514 146 H N 0.981 120.012 119.070 -0.065 0.000 2.560 146 H HA -0.061 4.495 4.556 0.000 0.000 0.283 146 H C 1.538 176.862 175.328 -0.007 0.000 1.028 146 H CA 1.039 57.069 56.048 -0.030 0.000 1.221 146 H CB 0.130 29.876 29.762 -0.027 0.000 1.363 146 H HN 0.367 nan 8.280 nan 0.000 0.594 147 S N -0.850 114.893 115.700 0.072 0.000 2.540 147 S HA 0.084 4.554 4.470 0.000 0.000 0.218 147 S C 0.675 175.297 174.600 0.037 0.000 0.977 147 S CA -0.408 57.823 58.200 0.051 0.000 0.918 147 S CB 0.440 63.657 63.200 0.029 0.000 0.806 147 S HN 0.031 nan 8.310 nan 0.000 0.496 148 T N 4.391 118.963 114.554 0.030 0.000 2.840 148 T HA 0.520 4.870 4.350 0.000 0.000 0.287 148 T C -3.059 171.667 174.700 0.042 0.000 0.991 148 T CA -1.316 60.801 62.100 0.028 0.000 0.964 148 T CB 1.638 70.513 68.868 0.011 0.000 0.954 148 T HN 0.011 nan 8.240 nan 0.000 0.438 149 P HA 0.040 nan 4.420 nan 0.000 0.262 149 P C 1.071 178.410 177.300 0.064 0.000 1.182 149 P CA -0.133 63.007 63.100 0.067 0.000 0.761 149 P CB 0.623 32.363 31.700 0.066 0.000 0.795 150 V N 3.610 123.572 119.914 0.079 0.000 2.626 150 V HA -0.220 3.900 4.120 0.000 0.000 0.252 150 V C 1.946 178.088 176.094 0.080 0.000 1.067 150 V CA 1.806 64.151 62.300 0.075 0.000 1.081 150 V CB -0.720 31.155 31.823 0.087 0.000 0.686 150 V HN 0.563 nan 8.190 nan 0.000 0.468 151 E N -0.241 120.028 120.200 0.116 0.000 2.049 151 E HA -0.294 4.056 4.350 0.000 0.000 0.198 151 E C 2.164 178.798 176.600 0.056 0.000 1.007 151 E CA 2.009 58.515 56.400 0.177 0.000 0.809 151 E CB -0.141 29.678 29.700 0.198 0.000 0.749 151 E HN 0.728 nan 8.360 nan 0.000 0.450 152 E N -0.272 119.945 120.200 0.029 0.000 2.070 152 E HA -0.182 4.168 4.350 0.000 0.000 0.197 152 E C 2.181 178.733 176.600 -0.080 0.000 1.004 152 E CA 1.718 58.105 56.400 -0.023 0.000 0.805 152 E CB -0.120 29.583 29.700 0.005 0.000 0.744 152 E HN 0.230 nan 8.360 nan 0.000 0.451 153 T N 1.669 116.194 114.554 -0.048 0.000 2.708 153 T HA -0.145 4.205 4.350 0.000 0.000 0.266 153 T C 2.038 176.671 174.700 -0.113 0.000 1.037 153 T CA 0.952 63.020 62.100 -0.053 0.000 1.146 153 T CB -0.277 68.581 68.868 -0.018 0.000 0.865 153 T HN 0.073 nan 8.240 nan 0.000 0.435 154 L N 0.440 121.574 121.223 -0.148 0.000 2.017 154 L HA -0.073 4.267 4.340 0.000 0.000 0.208 154 L C 2.889 179.405 176.870 -0.590 0.000 1.073 154 L CA 1.362 56.073 54.840 -0.215 0.000 0.745 154 L CB -0.523 41.528 42.059 -0.012 0.000 0.894 154 L HN 0.157 nan 8.230 nan 0.000 0.432 155 R N 0.347 120.239 120.500 -1.013 0.000 2.103 155 R HA -0.238 4.102 4.340 0.000 0.000 0.242 155 R C 2.274 178.285 176.300 -0.482 0.000 1.142 155 R CA 1.730 57.133 56.100 -1.163 0.000 0.960 155 R CB -0.279 29.579 30.300 -0.737 0.000 0.858 155 R HN 0.379 nan 8.270 nan 0.000 0.439 156 A N 0.047 122.704 122.820 -0.272 0.000 1.930 156 A HA -0.150 4.170 4.320 0.000 0.000 0.217 156 A C 2.461 180.024 177.584 -0.036 0.000 1.175 156 A CA 1.456 53.421 52.037 -0.120 0.000 0.627 156 A CB -0.752 18.206 19.000 -0.070 0.000 0.815 156 A HN 0.596 nan 8.150 nan 0.000 0.443 157 C N -1.763 117.536 119.300 -0.000 0.000 2.432 157 C HA -0.078 4.382 4.460 0.000 0.000 0.277 157 C C 2.602 177.734 174.990 0.238 0.000 1.249 157 C CA 1.275 60.414 59.018 0.201 0.000 1.725 157 C CB -1.472 26.379 27.740 0.185 0.000 2.028 157 C HN 0.823 nan 8.230 nan 0.000 0.477 158 H N 0.744 119.774 119.070 -0.067 0.000 2.290 158 H HA -0.182 4.374 4.556 0.000 0.000 0.298 158 H C 2.277 177.581 175.328 -0.040 0.000 1.087 158 H CA 2.311 58.323 56.048 -0.060 0.000 1.291 158 H CB -0.459 29.139 29.762 -0.273 0.000 1.369 158 H HN 0.487 nan 8.280 nan 0.000 0.492 159 Q N -0.369 119.370 119.800 -0.103 0.000 2.181 159 Q HA -0.132 4.208 4.340 0.000 0.000 0.205 159 Q C 2.290 178.197 176.000 -0.155 0.000 0.980 159 Q CA 1.545 57.262 55.803 -0.143 0.000 0.862 159 Q CB -0.038 28.645 28.738 -0.092 0.000 0.905 159 Q HN 0.531 nan 8.270 nan 0.000 0.429 160 L N -1.148 120.024 121.223 -0.086 0.000 2.179 160 L HA -0.149 4.191 4.340 0.000 0.000 0.208 160 L C 2.335 179.041 176.870 -0.272 0.000 1.096 160 L CA 1.087 55.873 54.840 -0.090 0.000 0.779 160 L CB -0.359 41.740 42.059 0.066 0.000 0.922 160 L HN 0.342 nan 8.230 nan 0.000 0.443 161 H N -0.140 118.617 119.070 -0.522 0.000 2.357 161 H HA -0.138 4.418 4.556 0.000 0.000 0.301 161 H C 2.275 177.284 175.328 -0.531 0.000 1.082 161 H CA 1.383 56.904 56.048 -0.879 0.000 1.342 161 H CB 0.199 29.479 29.762 -0.803 0.000 1.389 161 H HN 0.163 nan 8.280 nan 0.000 0.511 162 Q N 0.452 119.948 119.800 -0.507 0.000 2.181 162 Q HA -0.161 4.179 4.340 0.000 0.000 0.205 162 Q C 1.583 177.371 176.000 -0.353 0.000 0.980 162 Q CA 1.647 57.188 55.803 -0.437 0.000 0.862 162 Q CB -0.049 28.481 28.738 -0.346 0.000 0.905 162 Q HN 0.742 nan 8.270 nan 0.000 0.429 163 E N -0.833 119.177 120.200 -0.317 0.000 2.489 163 E HA 0.134 4.484 4.350 0.000 0.000 0.193 163 E C 0.668 177.113 176.600 -0.257 0.000 1.057 163 E CA 0.283 56.539 56.400 -0.240 0.000 0.866 163 E CB 0.282 29.871 29.700 -0.186 0.000 0.916 163 E HN 0.470 nan 8.360 nan 0.000 0.500 164 G N 2.124 110.701 108.800 -0.370 0.000 2.147 164 G HA2 -0.307 3.653 3.960 0.000 0.000 0.244 164 G HA3 -0.307 3.653 3.960 0.000 0.000 0.244 164 G C 0.870 175.625 174.900 -0.242 0.000 1.005 164 G CA 0.386 45.282 45.100 -0.340 0.000 0.713 164 G HN 0.140 nan 8.290 nan 0.000 0.515 165 K N -0.989 119.267 120.400 -0.241 0.000 2.366 165 K HA 0.222 4.542 4.320 0.000 0.000 0.198 165 K C 0.836 177.447 176.600 0.018 0.000 1.044 165 K CA 1.313 57.533 56.287 -0.112 0.000 0.973 165 K CB 0.065 32.503 32.500 -0.103 0.000 0.767 165 K HN 0.933 nan 8.250 nan 0.000 0.475 166 F N -4.419 115.473 119.950 -0.096 0.000 2.686 166 F HA 0.307 4.834 4.527 0.000 0.000 0.311 166 F C 0.537 176.398 175.800 0.101 0.000 1.128 166 F CA -1.216 56.775 58.000 -0.015 0.000 0.946 166 F CB 0.615 39.600 39.000 -0.025 0.000 1.336 166 F HN -0.381 nan 8.300 nan 0.000 0.457 167 V N -0.161 119.939 119.914 0.310 0.000 2.403 167 V HA 0.176 4.296 4.120 0.000 0.000 0.239 167 V C 0.339 176.615 176.094 0.304 0.000 1.041 167 V CA 0.951 63.387 62.300 0.227 0.000 1.051 167 V CB -0.242 31.670 31.823 0.148 0.000 0.704 167 V HN 0.769 nan 8.190 nan 0.000 0.472 168 E N 0.026 120.426 120.200 0.334 0.000 2.212 168 E HA 0.485 4.835 4.350 0.000 0.000 0.268 168 E C -1.463 175.221 176.600 0.140 0.000 0.902 168 E CA -0.748 55.761 56.400 0.182 0.000 0.779 168 E CB 2.517 32.231 29.700 0.024 0.000 1.172 168 E HN 0.114 nan 8.360 nan 0.000 0.409 169 L N 1.622 122.872 121.223 0.045 0.000 2.357 169 L HA 0.659 4.999 4.340 0.000 0.000 0.273 169 L C -0.154 176.514 176.870 -0.336 0.000 1.080 169 L CA 0.180 54.917 54.840 -0.171 0.000 0.803 169 L CB 1.426 43.466 42.059 -0.032 0.000 1.174 169 L HN 0.575 nan 8.230 nan 0.000 0.443 170 G N 4.368 112.855 108.800 -0.521 0.000 2.605 170 G HA2 0.678 4.638 3.960 0.000 0.000 0.296 170 G HA3 0.678 4.638 3.960 0.000 0.000 0.296 170 G C -1.807 172.894 174.900 -0.333 0.000 1.304 170 G CA -0.713 44.045 45.100 -0.569 0.000 0.941 170 G HN 0.652 nan 8.290 nan 0.000 0.475 171 L N 0.113 121.221 121.223 -0.192 0.000 2.354 171 L HA 0.805 5.145 4.340 0.000 0.000 0.264 171 L C -0.188 176.493 176.870 -0.315 0.000 1.008 171 L CA -0.991 53.700 54.840 -0.248 0.000 0.819 171 L CB 2.456 44.300 42.059 -0.360 0.000 1.339 171 L HN 0.577 nan 8.230 nan 0.000 0.420 172 S N 1.000 116.576 115.700 -0.207 0.000 2.546 172 S HA 0.406 4.876 4.470 0.000 0.000 0.272 172 S C -0.260 174.341 174.600 0.002 0.000 1.140 172 S CA -0.510 57.474 58.200 -0.360 0.000 0.920 172 S CB 0.937 63.909 63.200 -0.380 0.000 1.083 172 S HN 0.803 nan 8.310 nan 0.000 0.476 173 N N 1.022 119.785 118.700 0.105 0.000 2.800 173 N HA -0.177 4.563 4.740 0.000 0.000 0.250 173 N C -1.005 174.656 175.510 0.251 0.000 1.078 173 N CA 1.076 54.298 53.050 0.288 0.000 0.804 173 N CB -1.669 36.894 38.487 0.126 0.000 1.135 173 N HN 0.674 nan 8.380 nan 0.000 0.565 174 Y N 0.833 121.282 120.300 0.248 0.000 2.301 174 Y HA 0.465 5.015 4.550 0.000 0.000 0.325 174 Y C 1.258 177.280 175.900 0.205 0.000 1.203 174 Y CA -0.220 57.969 58.100 0.148 0.000 1.255 174 Y CB 0.833 39.338 38.460 0.075 0.000 1.232 174 Y HN 0.141 nan 8.280 nan 0.000 0.501 175 A N 1.916 124.689 122.820 -0.077 0.000 2.445 175 A HA 0.417 4.737 4.320 0.000 0.000 0.242 175 A C 1.360 178.865 177.584 -0.132 0.000 1.075 175 A CA 0.136 51.940 52.037 -0.389 0.000 0.777 175 A CB -0.056 18.349 19.000 -0.991 0.000 1.013 175 A HN 1.048 nan 8.150 nan 0.000 0.493 176 A N 2.237 125.127 122.820 0.116 0.000 1.903 176 A HA -0.208 4.112 4.320 0.000 0.000 0.219 176 A C 1.903 179.530 177.584 0.072 0.000 1.191 176 A CA 2.138 54.246 52.037 0.118 0.000 0.638 176 A CB -0.994 18.115 19.000 0.181 0.000 0.823 176 A HN 1.309 nan 8.150 nan 0.000 0.451 177 W N 0.036 121.351 121.300 0.024 0.000 2.425 177 W HA -0.055 4.606 4.660 0.000 0.000 0.277 177 W C 1.237 177.769 176.519 0.022 0.000 1.231 177 W CA 1.016 58.368 57.345 0.012 0.000 1.248 177 W CB -0.866 28.587 29.460 -0.011 0.000 1.117 177 W HN 0.496 nan 8.180 nan 0.000 0.568 178 E N 1.179 120.994 120.200 -0.641 0.000 2.150 178 E HA -0.137 4.213 4.350 0.000 0.000 0.193 178 E C 2.405 178.903 176.600 -0.169 0.000 0.985 178 E CA 1.538 57.659 56.400 -0.465 0.000 0.814 178 E CB -0.183 29.229 29.700 -0.479 0.000 0.752 178 E HN 0.100 nan 8.360 nan 0.000 0.466 179 V N 1.523 121.359 119.914 -0.130 0.000 2.358 179 V HA -0.245 3.875 4.120 0.000 0.000 0.246 179 V C 2.391 178.295 176.094 -0.317 0.000 1.047 179 V CA 1.736 63.936 62.300 -0.167 0.000 1.035 179 V CB -0.765 31.018 31.823 -0.066 0.000 0.658 179 V HN 0.293 nan 8.190 nan 0.000 0.452 180 A N -0.125 122.543 122.820 -0.254 0.000 1.908 180 A HA -0.314 4.006 4.320 0.000 0.000 0.218 180 A C 2.294 179.734 177.584 -0.240 0.000 1.181 180 A CA 2.238 54.058 52.037 -0.361 0.000 0.627 180 A CB -0.565 18.473 19.000 0.062 0.000 0.818 180 A HN 0.643 nan 8.150 nan 0.000 0.445 181 E N -0.270 119.891 120.200 -0.065 0.000 2.038 181 E HA -0.197 4.153 4.350 0.000 0.000 0.195 181 E C 1.923 178.483 176.600 -0.067 0.000 1.000 181 E CA 1.494 57.892 56.400 -0.003 0.000 0.803 181 E CB -0.252 29.495 29.700 0.079 0.000 0.750 181 E HN 0.654 nan 8.360 nan 0.000 0.448 182 I N 0.571 121.068 120.570 -0.122 0.000 2.163 182 I HA -0.359 3.811 4.170 0.000 0.000 0.243 182 I C 2.610 178.652 176.117 -0.125 0.000 1.085 182 I CA 0.966 62.200 61.300 -0.111 0.000 1.347 182 I CB -0.247 37.642 38.000 -0.185 0.000 1.044 182 I HN 0.376 nan 8.210 nan 0.000 0.408 183 C N 0.087 119.229 119.300 -0.263 0.000 2.425 183 C HA -0.138 4.323 4.460 0.000 0.000 0.277 183 C C 2.970 177.903 174.990 -0.094 0.000 1.280 183 C CA 1.410 60.282 59.018 -0.242 0.000 1.744 183 C CB -1.186 26.217 27.740 -0.561 0.000 1.989 183 C HN 0.516 nan 8.230 nan 0.000 0.491 184 T N 1.361 115.867 114.554 -0.081 0.000 2.821 184 T HA -0.061 4.289 4.350 0.000 0.000 0.267 184 T C 1.716 176.401 174.700 -0.024 0.000 1.046 184 T CA 1.011 63.132 62.100 0.034 0.000 1.139 184 T CB -0.241 68.677 68.868 0.083 0.000 0.871 184 T HN 0.465 nan 8.240 nan 0.000 0.454 185 L N 0.366 121.565 121.223 -0.040 0.000 2.093 185 L HA -0.100 4.240 4.340 0.000 0.000 0.208 185 L C 2.733 179.494 176.870 -0.182 0.000 1.085 185 L CA 0.882 55.675 54.840 -0.078 0.000 0.755 185 L CB -0.515 41.556 42.059 0.019 0.000 0.904 185 L HN 0.394 nan 8.230 nan 0.000 0.435 186 C N -0.664 118.593 119.300 -0.071 0.000 2.476 186 C HA -0.106 4.354 4.460 0.000 0.000 0.278 186 C C 2.767 177.663 174.990 -0.158 0.000 1.274 186 C CA 0.211 59.188 59.018 -0.067 0.000 1.713 186 C CB -0.583 27.198 27.740 0.068 0.000 2.039 186 C HN 0.399 nan 8.230 nan 0.000 0.484 187 K N 1.584 121.933 120.400 -0.085 0.000 2.001 187 K HA -0.195 4.125 4.320 0.000 0.000 0.214 187 K C 2.268 178.781 176.600 -0.146 0.000 1.050 187 K CA 2.237 58.480 56.287 -0.074 0.000 0.934 187 K CB -0.576 31.919 32.500 -0.008 0.000 0.718 187 K HN 0.646 nan 8.250 nan 0.000 0.443 188 S N 0.699 116.297 115.700 -0.171 0.000 2.453 188 S HA -0.033 4.437 4.470 0.000 0.000 0.231 188 S C 1.342 175.746 174.600 -0.327 0.000 1.005 188 S CA 0.839 58.922 58.200 -0.195 0.000 0.949 188 S CB -0.035 63.078 63.200 -0.146 0.000 0.774 188 S HN 0.195 nan 8.310 nan 0.000 0.510 189 N N 1.215 119.575 118.700 -0.566 0.000 2.280 189 N HA 0.222 4.962 4.740 0.000 0.000 0.192 189 N C 1.080 176.048 175.510 -0.903 0.000 1.109 189 N CA 0.672 53.160 53.050 -0.936 0.000 0.855 189 N CB 0.323 37.645 38.487 -1.942 0.000 0.974 189 N HN 0.631 nan 8.380 nan 0.000 0.482 190 G N 0.573 109.059 108.800 -0.522 0.000 2.283 190 G HA2 -0.232 3.728 3.960 0.000 0.000 0.280 190 G HA3 -0.232 3.728 3.960 0.000 0.000 0.280 190 G C -0.327 174.400 174.900 -0.289 0.000 1.029 190 G CA 0.028 44.947 45.100 -0.303 0.000 0.840 190 G HN 0.193 nan 8.290 nan 0.000 0.505 191 W N -0.886 120.227 121.300 -0.312 0.000 2.332 191 W HA 0.668 5.328 4.660 0.000 0.000 0.351 191 W C 0.989 177.444 176.519 -0.107 0.000 1.195 191 W CA -2.586 54.495 57.345 -0.439 0.000 1.334 191 W CB 0.209 29.497 29.460 -0.285 0.000 1.206 191 W HN 0.190 nan 8.180 nan 0.000 0.637 192 I N 2.453 123.215 120.570 0.321 0.000 2.683 192 I HA -0.080 4.090 4.170 0.000 0.000 0.286 192 I C -0.281 175.892 176.117 0.093 0.000 1.175 192 I CA -0.108 61.265 61.300 0.122 0.000 1.429 192 I CB 0.227 38.186 38.000 -0.068 0.000 1.371 192 I HN 0.039 nan 8.210 nan 0.000 0.569 193 L N 10.102 131.346 121.223 0.035 0.000 2.395 193 L HA 0.432 4.772 4.340 0.000 0.000 0.269 193 L C -1.973 174.885 176.870 -0.021 0.000 1.133 193 L CA -1.412 53.436 54.840 0.013 0.000 0.812 193 L CB 0.223 42.290 42.059 0.014 0.000 1.125 193 L HN 0.501 nan 8.230 nan 0.000 0.452 194 P HA 0.131 nan 4.420 nan 0.000 0.271 194 P C -0.081 177.173 177.300 -0.077 0.000 1.216 194 P CA -0.209 62.831 63.100 -0.101 0.000 0.776 194 P CB 0.771 32.381 31.700 -0.149 0.000 0.881 195 T N -1.446 113.047 114.554 -0.102 0.000 3.004 195 T HA 0.262 4.612 4.350 0.000 0.000 0.266 195 T C 0.292 174.922 174.700 -0.117 0.000 0.986 195 T CA -0.085 61.968 62.100 -0.078 0.000 0.902 195 T CB 0.010 68.842 68.868 -0.060 0.000 1.118 195 T HN 0.175 nan 8.240 nan 0.000 0.522 196 V N 1.471 121.269 119.914 -0.193 0.000 2.638 196 V HA 0.556 4.677 4.120 0.000 0.000 0.306 196 V C -1.672 174.341 176.094 -0.136 0.000 1.052 196 V CA -1.380 60.756 62.300 -0.273 0.000 0.885 196 V CB 2.031 33.526 31.823 -0.547 0.000 0.999 196 V HN 0.443 nan 8.190 nan 0.000 0.424 197 Y N 3.261 123.458 120.300 -0.172 0.000 2.352 197 Y HA 0.595 5.145 4.550 0.000 0.000 0.339 197 Y C 0.006 175.785 175.900 -0.203 0.000 0.992 197 Y CA -0.302 57.752 58.100 -0.076 0.000 1.100 197 Y CB 1.837 40.304 38.460 0.011 0.000 1.192 197 Y HN 0.693 nan 8.280 nan 0.000 0.458 198 Q N 4.596 124.155 119.800 -0.402 0.000 2.348 198 Q HA 0.639 4.979 4.340 0.000 0.000 0.265 198 Q C -1.090 174.819 176.000 -0.151 0.000 0.998 198 Q CA -0.666 54.959 55.803 -0.297 0.000 0.831 198 Q CB 1.260 29.748 28.738 -0.418 0.000 1.251 198 Q HN 0.958 nan 8.270 nan 0.000 0.456 199 G N 2.883 111.620 108.800 -0.105 0.000 2.642 199 G HA2 0.408 4.368 3.960 0.000 0.000 0.293 199 G HA3 0.408 4.368 3.960 0.000 0.000 0.293 199 G C -1.266 173.446 174.900 -0.314 0.000 1.341 199 G CA -0.925 44.351 45.100 0.293 0.000 0.916 199 G HN 0.672 nan 8.290 nan 0.000 0.474 200 M N 1.922 121.194 119.600 -0.547 0.000 2.292 200 M HA 0.413 4.893 4.480 0.000 0.000 0.342 200 M C -1.686 174.629 176.300 0.026 0.000 1.538 200 M CA -0.227 54.616 55.300 -0.762 0.000 1.163 200 M CB 0.109 32.556 32.600 -0.256 0.000 1.823 200 M HN 0.503 nan 8.290 nan 0.000 0.462 201 Y N 5.837 126.080 120.300 -0.096 0.000 2.401 201 Y HA 0.479 5.029 4.550 0.000 0.000 0.330 201 Y C -1.484 174.425 175.900 0.015 0.000 1.071 201 Y CA -1.361 56.762 58.100 0.038 0.000 1.049 201 Y CB 1.210 39.808 38.460 0.230 0.000 1.239 201 Y HN 0.887 nan 8.280 nan 0.000 0.437 202 N N 1.904 120.506 118.700 -0.165 0.000 3.020 202 N HA 0.540 5.280 4.740 0.000 0.000 0.248 202 N C -0.067 175.020 175.510 -0.704 0.000 1.480 202 N CA -0.298 52.528 53.050 -0.372 0.000 0.874 202 N CB 0.594 38.954 38.487 -0.211 0.000 1.433 202 N HN 0.458 nan 8.380 nan 0.000 0.530 203 A N -0.291 121.923 122.820 -1.010 0.000 1.986 203 A HA -0.008 4.312 4.320 0.000 0.000 0.220 203 A C 1.937 178.961 177.584 -0.933 0.000 1.171 203 A CA 2.899 53.870 52.037 -1.777 0.000 0.640 203 A CB -1.324 16.554 19.000 -1.870 0.000 0.811 203 A HN 1.264 nan 8.150 nan 0.000 0.451 204 I N -1.852 118.467 120.570 -0.419 0.000 3.941 204 I HA 0.419 4.589 4.170 0.000 0.000 0.335 204 I C 0.681 176.885 176.117 0.146 0.000 1.402 204 I CA 0.953 62.221 61.300 -0.053 0.000 1.112 204 I CB -0.735 37.261 38.000 -0.007 0.000 1.043 204 I HN 0.128 nan 8.210 nan 0.000 0.395 205 T N 0.887 115.389 114.554 -0.087 0.000 3.089 205 T HA 0.478 4.828 4.350 0.000 0.000 0.340 205 T C 0.299 174.893 174.700 -0.178 0.000 1.008 205 T CA -0.355 61.775 62.100 0.050 0.000 1.096 205 T CB 0.403 69.428 68.868 0.261 0.000 1.024 205 T HN 0.568 nan 8.240 nan 0.000 0.477 206 R N 1.283 121.395 120.500 -0.647 0.000 2.659 206 R HA 0.224 4.564 4.340 0.000 0.000 0.418 206 R C 1.561 177.656 176.300 -0.342 0.000 1.076 206 R CA -0.290 55.446 56.100 -0.606 0.000 1.093 206 R CB 0.569 30.137 30.300 -1.220 0.000 1.400 206 R HN 0.487 nan 8.270 nan 0.000 0.583 207 Q N 1.342 121.125 119.800 -0.028 0.000 2.167 207 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 207 Q C 1.968 177.930 176.000 -0.064 0.000 0.970 207 Q CA 1.770 57.667 55.803 0.156 0.000 0.855 207 Q CB 0.249 29.212 28.738 0.376 0.000 0.911 207 Q HN 0.341 nan 8.270 nan 0.000 0.438 208 V N -1.476 118.233 119.914 -0.343 0.000 2.380 208 V HA -0.275 3.845 4.120 0.000 0.000 0.251 208 V C 1.687 177.369 176.094 -0.687 0.000 1.063 208 V CA 2.132 64.014 62.300 -0.697 0.000 1.055 208 V CB -0.867 30.531 31.823 -0.709 0.000 0.657 208 V HN 0.307 nan 8.190 nan 0.000 0.455 209 E N 0.713 120.429 120.200 -0.807 0.000 2.130 209 E HA -0.196 4.154 4.350 0.000 0.000 0.196 209 E C 2.319 178.731 176.600 -0.314 0.000 0.998 209 E CA 2.074 58.021 56.400 -0.756 0.000 0.806 209 E CB -0.441 28.935 29.700 -0.540 0.000 0.738 209 E HN 0.761 nan 8.360 nan 0.000 0.459 210 T N 0.437 114.901 114.554 -0.151 0.000 2.737 210 T HA -0.107 4.243 4.350 0.000 0.000 0.265 210 T C 1.607 176.309 174.700 0.004 0.000 1.038 210 T CA 1.260 63.349 62.100 -0.019 0.000 1.144 210 T CB -0.028 68.881 68.868 0.070 0.000 0.866 210 T HN 0.202 nan 8.240 nan 0.000 0.434 211 E N -0.569 119.639 120.200 0.013 0.000 2.399 211 E HA 0.220 4.570 4.350 0.000 0.000 0.206 211 E C 1.853 178.468 176.600 0.026 0.000 0.812 211 E CA -0.159 56.272 56.400 0.052 0.000 1.138 211 E CB -0.008 29.768 29.700 0.126 0.000 1.140 211 E HN 0.092 nan 8.360 nan 0.000 0.536 212 L N 0.837 122.021 121.223 -0.065 0.000 2.017 212 L HA -0.110 4.230 4.340 0.000 0.000 0.208 212 L C 1.910 178.761 176.870 -0.031 0.000 1.073 212 L CA 1.750 56.511 54.840 -0.130 0.000 0.745 212 L CB -0.422 41.370 42.059 -0.446 0.000 0.894 212 L HN 0.005 nan 8.230 nan 0.000 0.432 213 F N 0.119 119.880 119.950 -0.315 0.000 2.075 213 F HA -0.060 4.468 4.527 0.000 0.000 0.297 213 F C -0.144 175.574 175.800 -0.137 0.000 1.113 213 F CA 1.187 59.025 58.000 -0.270 0.000 1.218 213 F CB -2.416 36.386 39.000 -0.331 0.000 0.984 213 F HN 0.146 nan 8.300 nan 0.000 0.472 214 P HA -0.236 nan 4.420 nan 0.000 0.217 214 P C 2.148 179.480 177.300 0.054 0.000 1.158 214 P CA 1.961 65.090 63.100 0.047 0.000 0.887 214 P CB -0.312 31.409 31.700 0.035 0.000 0.792 215 C N -1.218 118.126 119.300 0.074 0.000 2.432 215 C HA -0.103 4.357 4.460 0.000 0.000 0.277 215 C C 2.649 177.767 174.990 0.214 0.000 1.249 215 C CA 0.683 59.801 59.018 0.168 0.000 1.725 215 C CB -1.829 26.004 27.740 0.155 0.000 2.028 215 C HN 0.075 nan 8.230 nan 0.000 0.477 216 L N 0.660 121.914 121.223 0.052 0.000 2.042 216 L HA -0.126 4.214 4.340 0.000 0.000 0.210 216 L C 3.045 179.908 176.870 -0.012 0.000 1.076 216 L CA 1.497 56.341 54.840 0.006 0.000 0.749 216 L CB -0.739 41.225 42.059 -0.158 0.000 0.893 216 L HN 0.320 nan 8.230 nan 0.000 0.432 217 R N -0.984 119.471 120.500 -0.075 0.000 2.120 217 R HA -0.168 4.172 4.340 0.000 0.000 0.234 217 R C 2.161 178.404 176.300 -0.095 0.000 1.123 217 R CA 1.146 57.157 56.100 -0.148 0.000 0.975 217 R CB -0.999 29.205 30.300 -0.160 0.000 0.866 217 R HN 0.543 nan 8.270 nan 0.000 0.446 218 H N -0.276 118.718 119.070 -0.127 0.000 2.357 218 H HA -0.064 4.492 4.556 0.000 0.000 0.301 218 H C 1.017 176.149 175.328 -0.327 0.000 1.082 218 H CA 1.399 57.301 56.048 -0.243 0.000 1.342 218 H CB 0.055 29.626 29.762 -0.318 0.000 1.389 218 H HN 0.087 nan 8.280 nan 0.000 0.511 219 F N -0.213 119.727 119.950 -0.016 0.000 2.765 219 F HA 0.216 4.743 4.527 0.000 0.000 0.302 219 F C 1.808 177.556 175.800 -0.086 0.000 1.111 219 F CA 0.744 58.711 58.000 -0.054 0.000 1.359 219 F CB 0.498 39.514 39.000 0.027 0.000 1.097 219 F HN 0.353 nan 8.300 nan 0.000 0.577 220 G N 0.968 109.779 108.800 0.018 0.000 2.160 220 G HA2 -0.273 3.687 3.960 0.000 0.000 0.244 220 G HA3 -0.273 3.687 3.960 0.000 0.000 0.244 220 G C -0.194 174.702 174.900 -0.008 0.000 1.022 220 G CA -0.395 44.684 45.100 -0.034 0.000 0.741 220 G HN 0.150 nan 8.290 nan 0.000 0.508 221 L N 0.574 121.803 121.223 0.011 0.000 2.375 221 L HA 0.638 4.978 4.340 0.000 0.000 0.271 221 L C 1.283 178.145 176.870 -0.014 0.000 1.107 221 L CA -0.640 54.202 54.840 0.002 0.000 0.806 221 L CB 0.951 43.029 42.059 0.033 0.000 1.146 221 L HN 0.464 nan 8.230 nan 0.000 0.447 222 R N 1.744 122.242 120.500 -0.004 0.000 2.486 222 R HA 0.537 4.877 4.340 0.000 0.000 0.286 222 R C -1.114 175.233 176.300 0.079 0.000 0.999 222 R CA -0.556 55.576 56.100 0.053 0.000 0.993 222 R CB 0.952 31.316 30.300 0.107 0.000 1.084 222 R HN 0.395 nan 8.270 nan 0.000 0.487 223 F N 2.690 122.643 119.950 0.004 0.000 2.427 223 F HA 0.383 4.910 4.527 0.000 0.000 0.346 223 F C -1.299 174.717 175.800 0.360 0.000 1.120 223 F CA -0.907 57.128 58.000 0.057 0.000 1.033 223 F CB 1.016 39.863 39.000 -0.255 0.000 1.126 223 F HN 0.398 nan 8.300 nan 0.000 0.462 224 Y N 4.781 124.871 120.300 -0.349 0.000 2.331 224 Y HA 0.602 5.152 4.550 0.000 0.000 0.338 224 Y C 0.245 175.941 175.900 -0.341 0.000 0.976 224 Y CA -1.858 56.141 58.100 -0.170 0.000 1.137 224 Y CB 1.107 39.542 38.460 -0.042 0.000 1.172 224 Y HN 0.715 nan 8.280 nan 0.000 0.478 225 A N 5.515 128.428 122.820 0.156 0.000 2.328 225 A HA 0.643 4.963 4.320 0.000 0.000 0.284 225 A C -0.652 177.051 177.584 0.200 0.000 1.160 225 A CA -0.309 51.885 52.037 0.260 0.000 0.818 225 A CB -0.337 18.923 19.000 0.435 0.000 1.087 225 A HN 0.617 nan 8.150 nan 0.000 0.504 226 F N 0.397 120.432 119.950 0.142 0.000 2.613 226 F HA 0.613 5.140 4.527 0.000 0.000 0.342 226 F C 0.385 176.287 175.800 0.171 0.000 1.066 226 F CA -1.342 56.722 58.000 0.107 0.000 1.002 226 F CB 0.643 39.675 39.000 0.053 0.000 1.319 226 F HN 0.721 nan 8.300 nan 0.000 0.495 227 N N 0.206 119.180 118.700 0.456 0.000 2.721 227 N HA -0.145 4.595 4.740 0.000 0.000 0.249 227 N C -2.146 173.433 175.510 0.115 0.000 1.072 227 N CA 0.434 53.672 53.050 0.315 0.000 0.710 227 N CB -0.860 37.885 38.487 0.431 0.000 0.993 227 N HN 0.577 nan 8.380 nan 0.000 0.547 228 P HA -0.127 nan 4.420 nan 0.000 0.222 228 P C 0.837 178.125 177.300 -0.021 0.000 1.147 228 P CA 1.087 64.197 63.100 0.015 0.000 0.790 228 P CB 0.220 31.939 31.700 0.030 0.000 0.780 229 L N -1.264 119.963 121.223 0.006 0.000 2.818 229 L HA 0.425 4.765 4.340 0.000 0.000 0.243 229 L C 0.705 177.536 176.870 -0.066 0.000 1.185 229 L CA -0.312 54.521 54.840 -0.010 0.000 0.988 229 L CB -0.487 41.599 42.059 0.045 0.000 1.292 229 L HN -0.140 nan 8.230 nan 0.000 0.519 230 A N 0.499 123.212 122.820 -0.177 0.000 2.560 230 A HA -0.137 4.183 4.320 0.000 0.000 0.299 230 A C 1.465 178.988 177.584 -0.102 0.000 1.484 230 A CA 0.798 52.490 52.037 -0.576 0.000 0.749 230 A CB -1.873 16.575 19.000 -0.919 0.000 1.072 230 A HN 1.035 nan 8.150 nan 0.000 0.426 231 G N -2.054 106.831 108.800 0.141 0.000 2.155 231 G HA2 0.214 4.174 3.960 0.000 0.000 0.257 231 G HA3 0.214 4.174 3.960 0.000 0.000 0.257 231 G C 1.178 176.272 174.900 0.324 0.000 0.983 231 G CA 0.982 46.188 45.100 0.177 0.000 0.676 231 G HN 3.005 nan 8.290 nan 0.000 0.528 232 G N -1.618 107.346 108.800 0.273 0.000 2.213 232 G HA2 -0.133 3.827 3.960 0.000 0.000 0.226 232 G HA3 -0.133 3.827 3.960 0.000 0.000 0.226 232 G C 1.159 176.270 174.900 0.351 0.000 0.992 232 G CA 0.924 46.215 45.100 0.319 0.000 0.632 232 G HN 1.428 nan 8.290 nan 0.000 0.511 233 L N 0.828 122.223 121.223 0.286 0.000 2.042 233 L HA 0.209 4.549 4.340 0.000 0.000 0.210 233 L C 2.571 179.428 176.870 -0.022 0.000 1.076 233 L CA 2.374 57.238 54.840 0.039 0.000 0.749 233 L CB -0.237 41.684 42.059 -0.231 0.000 0.893 233 L HN 0.410 nan 8.230 nan 0.000 0.432 234 L N -0.950 120.257 121.223 -0.027 0.000 2.622 234 L HA -0.079 4.261 4.340 0.000 0.000 0.233 234 L C 2.164 179.045 176.870 0.017 0.000 1.156 234 L CA 0.949 55.775 54.840 -0.023 0.000 0.866 234 L CB -0.895 41.145 42.059 -0.032 0.000 0.980 234 L HN 0.466 nan 8.230 nan 0.000 0.448 235 T N -3.794 110.780 114.554 0.033 0.000 3.035 235 T HA 0.019 4.369 4.350 0.000 0.000 0.268 235 T C 1.585 176.281 174.700 -0.007 0.000 1.109 235 T CA 0.624 62.735 62.100 0.018 0.000 1.119 235 T CB -0.035 68.841 68.868 0.013 0.000 0.900 235 T HN 0.446 nan 8.240 nan 0.000 0.503 236 G N 2.467 111.265 108.800 -0.004 0.000 2.147 236 G HA2 -0.332 3.628 3.960 0.000 0.000 0.244 236 G HA3 -0.332 3.628 3.960 0.000 0.000 0.244 236 G C 0.670 175.563 174.900 -0.011 0.000 1.005 236 G CA 0.594 45.695 45.100 0.001 0.000 0.713 236 G HN 0.807 nan 8.290 nan 0.000 0.515 237 K N -0.982 119.357 120.400 -0.102 0.000 2.400 237 K HA 0.212 4.532 4.320 0.000 0.000 0.194 237 K C 0.395 176.869 176.600 -0.210 0.000 1.033 237 K CA 0.131 56.293 56.287 -0.208 0.000 1.021 237 K CB 0.252 32.547 32.500 -0.341 0.000 0.808 237 K HN 0.378 nan 8.250 nan 0.000 0.505 238 Y N 1.437 121.817 120.300 0.133 0.000 2.453 238 Y HA 0.509 5.059 4.550 0.000 0.000 0.326 238 Y C 0.481 176.502 175.900 0.202 0.000 1.186 238 Y CA -0.748 57.474 58.100 0.203 0.000 1.200 238 Y CB 1.273 39.874 38.460 0.234 0.000 1.247 238 Y HN -0.025 nan 8.280 nan 0.000 0.482 239 K N 0.384 120.908 120.400 0.206 0.000 2.371 239 K HA 0.320 4.640 4.320 0.000 0.000 0.251 239 K C -0.077 176.185 176.600 -0.564 0.000 0.934 239 K CA -0.884 55.312 56.287 -0.151 0.000 0.798 239 K CB 0.459 32.938 32.500 -0.036 0.000 1.204 239 K HN 0.832 nan 8.250 nan 0.000 0.427 240 Y N 1.294 120.682 120.300 -1.520 0.000 2.173 240 Y HA -0.278 4.272 4.550 0.000 0.000 0.282 240 Y C 1.991 177.819 175.900 -0.120 0.000 1.192 240 Y CA 3.286 60.655 58.100 -1.217 0.000 1.176 240 Y CB 0.111 38.038 38.460 -0.888 0.000 0.969 240 Y HN 0.684 nan 8.280 nan 0.000 0.519 241 E N -0.451 119.697 120.200 -0.086 0.000 2.516 241 E HA -0.129 4.221 4.350 0.000 0.000 0.199 241 E C 1.297 177.892 176.600 -0.009 0.000 1.069 241 E CA 0.814 57.199 56.400 -0.026 0.000 0.876 241 E CB -0.464 29.246 29.700 0.017 0.000 0.843 241 E HN 0.647 nan 8.360 nan 0.000 0.530 242 D N 0.894 121.350 120.400 0.093 0.000 2.224 242 D HA -0.131 4.509 4.640 0.000 0.000 0.205 242 D C 2.112 178.351 176.300 -0.102 0.000 0.965 242 D CA 1.514 55.548 54.000 0.057 0.000 0.852 242 D CB -0.319 40.627 40.800 0.242 0.000 0.947 242 D HN 0.477 nan 8.370 nan 0.000 0.494 243 K N 0.683 121.057 120.400 -0.043 0.000 2.152 243 K HA -0.119 4.201 4.320 0.000 0.000 0.206 243 K C 1.242 177.769 176.600 -0.122 0.000 1.048 243 K CA 1.262 57.461 56.287 -0.145 0.000 0.933 243 K CB -0.673 31.624 32.500 -0.338 0.000 0.721 243 K HN 0.157 nan 8.250 nan 0.000 0.447 244 D N -0.258 120.077 120.400 -0.108 0.000 2.305 244 D HA 0.182 4.822 4.640 0.000 0.000 0.206 244 D C 1.670 177.921 176.300 -0.081 0.000 0.974 244 D CA 1.306 55.260 54.000 -0.076 0.000 0.871 244 D CB 0.371 41.142 40.800 -0.047 0.000 0.947 244 D HN 0.558 nan 8.370 nan 0.000 0.516 245 G N 0.253 108.989 108.800 -0.107 0.000 2.465 245 G HA2 0.148 4.108 3.960 0.000 0.000 0.178 245 G HA3 0.148 4.108 3.960 0.000 0.000 0.178 245 G C 1.619 176.432 174.900 -0.145 0.000 1.591 245 G CA 0.682 45.723 45.100 -0.099 0.000 0.689 245 G HN 0.243 nan 8.290 nan 0.000 0.708 246 K N 0.258 120.568 120.400 -0.151 0.000 2.057 246 K HA 0.014 4.334 4.320 0.000 0.000 0.207 246 K C 1.222 177.643 176.600 -0.298 0.000 1.049 246 K CA 1.785 57.974 56.287 -0.162 0.000 0.931 246 K CB -1.270 31.173 32.500 -0.095 0.000 0.714 246 K HN 0.599 nan 8.250 nan 0.000 0.440 247 Q N 0.473 119.919 119.800 -0.590 0.000 2.426 247 Q HA -0.106 4.234 4.340 0.000 0.000 0.359 247 Q C -2.238 173.336 176.000 -0.711 0.000 1.381 247 Q CA 0.117 55.199 55.803 -1.201 0.000 1.060 247 Q CB -1.545 26.772 28.738 -0.702 0.000 1.253 247 Q HN 0.571 nan 8.270 nan 0.000 0.363 248 P HA 0.151 nan 4.420 nan 0.000 0.276 248 P C 0.319 177.737 177.300 0.196 0.000 1.264 248 P CA 0.215 63.310 63.100 -0.008 0.000 0.769 248 P CB 0.514 32.303 31.700 0.148 0.000 0.840 249 V N 3.371 123.370 119.914 0.142 0.000 2.536 249 V HA 0.293 4.413 4.120 0.000 0.000 0.287 249 V C 1.090 177.326 176.094 0.236 0.000 0.979 249 V CA 1.565 63.974 62.300 0.183 0.000 1.161 249 V CB -1.131 30.753 31.823 0.103 0.000 0.915 249 V HN 0.827 nan 8.190 nan 0.000 0.467 250 G N 3.467 112.447 108.800 0.300 0.000 2.588 250 G HA2 0.420 4.380 3.960 0.000 0.000 0.281 250 G HA3 0.420 4.380 3.960 0.000 0.000 0.281 250 G C 0.464 175.479 174.900 0.191 0.000 1.223 250 G CA 0.189 45.464 45.100 0.291 0.000 0.871 250 G HN 0.795 nan 8.290 nan 0.000 0.492 251 R N -0.625 119.973 120.500 0.163 0.000 2.096 251 R HA 0.148 4.488 4.340 0.000 0.000 0.235 251 R C 1.647 177.759 176.300 -0.314 0.000 1.127 251 R CA 1.935 57.938 56.100 -0.162 0.000 0.968 251 R CB -0.621 29.487 30.300 -0.319 0.000 0.861 251 R HN 0.369 nan 8.270 nan 0.000 0.440 252 F N -1.551 118.313 119.950 -0.142 0.000 2.727 252 F HA 0.339 4.866 4.527 0.000 0.000 0.302 252 F C -0.370 174.844 175.800 -0.977 0.000 1.097 252 F CA -0.203 57.493 58.000 -0.507 0.000 1.330 252 F CB 0.464 39.062 39.000 -0.670 0.000 1.084 252 F HN -0.193 nan 8.300 nan 0.000 0.578 253 F N -0.421 119.575 119.950 0.078 0.000 2.588 253 F HA 0.545 5.072 4.527 0.000 0.000 0.314 253 F C 0.625 176.435 175.800 0.016 0.000 1.134 253 F CA -1.587 56.420 58.000 0.012 0.000 0.961 253 F CB 1.723 40.727 39.000 0.007 0.000 1.239 253 F HN -0.109 nan 8.300 nan 0.000 0.448 254 G N 2.326 111.224 108.800 0.163 0.000 2.225 254 G HA2 -0.239 3.721 3.960 0.000 0.000 0.264 254 G HA3 -0.239 3.721 3.960 0.000 0.000 0.264 254 G C -0.754 174.176 174.900 0.049 0.000 1.060 254 G CA 0.306 45.462 45.100 0.093 0.000 0.833 254 G HN 1.114 nan 8.290 nan 0.000 0.498 255 N N -3.196 115.518 118.700 0.024 0.000 2.732 255 N HA 0.641 5.381 4.740 0.000 0.000 0.259 255 N C 0.946 176.426 175.510 -0.050 0.000 1.402 255 N CA -0.125 52.929 53.050 0.008 0.000 0.829 255 N CB 0.296 38.814 38.487 0.051 0.000 1.495 255 N HN -0.116 nan 8.380 nan 0.000 0.511 256 T N -0.936 113.545 114.554 -0.121 0.000 2.685 256 T HA -0.180 4.170 4.350 0.000 0.000 0.268 256 T C 0.317 174.745 174.700 -0.454 0.000 1.034 256 T CA 1.815 63.690 62.100 -0.374 0.000 1.149 256 T CB -0.392 68.121 68.868 -0.592 0.000 0.860 256 T HN 0.618 nan 8.240 nan 0.000 0.449 257 W N 0.771 122.072 121.300 0.002 0.000 3.316 257 W HA 0.635 5.295 4.660 0.000 0.000 0.327 257 W C 2.249 178.782 176.519 0.022 0.000 1.232 257 W CA -0.294 57.072 57.345 0.036 0.000 1.805 257 W CB -0.406 29.115 29.460 0.101 0.000 1.090 257 W HN 0.212 nan 8.180 nan 0.000 0.654 258 A N 0.960 123.831 122.820 0.084 0.000 1.884 258 A HA -0.335 3.985 4.320 0.000 0.000 0.219 258 A C 1.876 179.423 177.584 -0.061 0.000 1.197 258 A CA 2.372 54.381 52.037 -0.047 0.000 0.637 258 A CB -0.749 18.196 19.000 -0.093 0.000 0.827 258 A HN 0.415 nan 8.150 nan 0.000 0.450 259 E N -0.947 119.224 120.200 -0.049 0.000 2.106 259 E HA -0.182 4.168 4.350 0.000 0.000 0.192 259 E C 2.026 178.621 176.600 -0.007 0.000 0.984 259 E CA 1.232 57.600 56.400 -0.055 0.000 0.806 259 E CB -0.219 29.445 29.700 -0.060 0.000 0.750 259 E HN 0.658 nan 8.360 nan 0.000 0.458 260 M N -0.472 119.155 119.600 0.046 0.000 2.080 260 M HA -0.224 4.256 4.480 0.000 0.000 0.260 260 M C 1.578 177.833 176.300 -0.075 0.000 1.068 260 M CA 1.647 56.958 55.300 0.019 0.000 1.109 260 M CB -0.198 32.478 32.600 0.126 0.000 1.342 260 M HN 0.215 nan 8.290 nan 0.000 0.405 261 Y N 0.349 120.605 120.300 -0.074 0.000 2.274 261 Y HA -0.161 4.389 4.550 0.000 0.000 0.290 261 Y C 2.507 178.438 175.900 0.051 0.000 1.145 261 Y CA 1.660 59.661 58.100 -0.165 0.000 1.203 261 Y CB -0.259 37.879 38.460 -0.538 0.000 0.984 261 Y HN 0.256 nan 8.280 nan 0.000 0.533 262 R N -0.143 120.470 120.500 0.189 0.000 2.075 262 R HA -0.154 4.186 4.340 0.000 0.000 0.232 262 R C 1.771 178.189 176.300 0.196 0.000 1.126 262 R CA 1.420 57.676 56.100 0.260 0.000 0.963 262 R CB -0.321 29.957 30.300 -0.038 0.000 0.858 262 R HN 0.358 nan 8.270 nan 0.000 0.435 263 N N 0.526 119.263 118.700 0.062 0.000 2.289 263 N HA -0.156 4.584 4.740 0.000 0.000 0.184 263 N C 1.654 177.141 175.510 -0.039 0.000 1.016 263 N CA 0.907 53.971 53.050 0.022 0.000 0.872 263 N CB -0.144 38.332 38.487 -0.017 0.000 0.973 263 N HN 0.259 nan 8.380 nan 0.000 0.433 264 R N -0.530 119.890 120.500 -0.133 0.000 2.055 264 R HA -0.015 4.325 4.340 0.000 0.000 0.226 264 R C 1.099 177.169 176.300 -0.383 0.000 1.135 264 R CA 1.259 57.133 56.100 -0.378 0.000 0.959 264 R CB 0.044 29.907 30.300 -0.727 0.000 0.854 264 R HN 0.264 nan 8.270 nan 0.000 0.431 265 Y N -2.861 117.481 120.300 0.070 0.000 2.467 265 Y HA 0.097 4.647 4.550 0.000 0.000 0.259 265 Y C 0.614 176.371 175.900 -0.239 0.000 1.084 265 Y CA -0.912 57.096 58.100 -0.153 0.000 1.275 265 Y CB 0.445 39.007 38.460 0.169 0.000 1.208 265 Y HN 0.166 nan 8.280 nan 0.000 0.511 266 W N 3.870 125.228 121.300 0.097 0.000 1.438 266 W HA 0.339 4.999 4.660 0.000 0.000 0.455 266 W C -0.295 176.398 176.519 0.291 0.000 0.656 266 W CA 0.166 57.615 57.345 0.173 0.000 2.049 266 W CB -0.587 28.971 29.460 0.162 0.000 1.683 266 W HN -0.115 nan 8.180 nan 0.000 0.228 267 K N 1.040 121.606 120.400 0.277 0.000 2.221 267 K HA 0.265 4.585 4.320 0.000 0.000 0.243 267 K C 0.874 177.675 176.600 0.335 0.000 0.968 267 K CA -0.407 56.102 56.287 0.370 0.000 0.846 267 K CB 1.133 33.825 32.500 0.320 0.000 1.141 267 K HN 0.398 nan 8.250 nan 0.000 0.434 268 E N 0.316 120.527 120.200 0.019 0.000 2.051 268 E HA -0.183 4.167 4.350 0.000 0.000 0.192 268 E C 1.483 178.042 176.600 -0.067 0.000 0.991 268 E CA 1.364 57.553 56.400 -0.351 0.000 0.799 268 E CB 0.022 29.360 29.700 -0.604 0.000 0.748 268 E HN 0.681 nan 8.360 nan 0.000 0.449 269 H N -0.294 118.820 119.070 0.073 0.000 2.457 269 H HA -0.096 4.460 4.556 0.000 0.000 0.297 269 H C 1.971 177.322 175.328 0.037 0.000 1.092 269 H CA 1.284 57.370 56.048 0.063 0.000 1.309 269 H CB -0.103 29.711 29.762 0.087 0.000 1.382 269 H HN 0.305 nan 8.280 nan 0.000 0.535 270 H N -0.668 118.460 119.070 0.097 0.000 2.357 270 H HA -0.080 4.476 4.556 0.000 0.000 0.301 270 H C 1.963 177.201 175.328 -0.151 0.000 1.082 270 H CA 1.385 57.405 56.048 -0.047 0.000 1.342 270 H CB -0.388 29.290 29.762 -0.139 0.000 1.389 270 H HN 0.209 nan 8.280 nan 0.000 0.511 271 F N 0.899 120.872 119.950 0.038 0.000 2.234 271 F HA -0.101 4.427 4.527 0.000 0.000 0.299 271 F C 2.310 178.086 175.800 -0.041 0.000 1.087 271 F CA 1.012 58.984 58.000 -0.046 0.000 1.340 271 F CB -0.135 38.810 39.000 -0.091 0.000 1.031 271 F HN 0.220 nan 8.300 nan 0.000 0.500 272 E N -0.078 120.196 120.200 0.125 0.000 2.070 272 E HA -0.209 4.141 4.350 0.000 0.000 0.197 272 E C 2.605 179.220 176.600 0.026 0.000 1.004 272 E CA 1.172 57.609 56.400 0.062 0.000 0.805 272 E CB -0.674 29.071 29.700 0.076 0.000 0.744 272 E HN 0.477 nan 8.360 nan 0.000 0.451 273 G N 0.981 109.785 108.800 0.006 0.000 2.408 273 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 273 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 273 G C 1.589 176.446 174.900 -0.072 0.000 1.150 273 G CA 0.475 45.551 45.100 -0.039 0.000 0.776 273 G HN 0.120 nan 8.290 nan 0.000 0.542 274 I N 1.349 121.878 120.570 -0.068 0.000 2.226 274 I HA -0.164 4.006 4.170 0.000 0.000 0.245 274 I C 3.275 179.350 176.117 -0.070 0.000 1.100 274 I CA 0.939 62.189 61.300 -0.083 0.000 1.374 274 I CB -0.144 37.804 38.000 -0.087 0.000 1.057 274 I HN 0.239 nan 8.210 nan 0.000 0.413 275 A N 0.617 123.423 122.820 -0.022 0.000 1.908 275 A HA -0.227 4.093 4.320 0.000 0.000 0.218 275 A C 2.366 179.917 177.584 -0.054 0.000 1.181 275 A CA 1.533 53.559 52.037 -0.019 0.000 0.627 275 A CB -0.929 18.079 19.000 0.012 0.000 0.818 275 A HN 0.436 nan 8.150 nan 0.000 0.445 276 L N -0.483 120.702 121.223 -0.063 0.000 2.042 276 L HA -0.164 4.176 4.340 0.000 0.000 0.210 276 L C 2.465 179.251 176.870 -0.140 0.000 1.076 276 L CA 1.392 56.184 54.840 -0.080 0.000 0.749 276 L CB -0.152 41.867 42.059 -0.067 0.000 0.893 276 L HN 0.252 nan 8.230 nan 0.000 0.432 277 V N -0.345 119.437 119.914 -0.219 0.000 2.379 277 V HA -0.254 3.866 4.120 0.000 0.000 0.245 277 V C 2.296 178.234 176.094 -0.259 0.000 1.044 277 V CA 1.821 63.901 62.300 -0.367 0.000 1.036 277 V CB -0.356 31.073 31.823 -0.657 0.000 0.664 277 V HN 0.477 nan 8.190 nan 0.000 0.453 278 E N 0.310 120.406 120.200 -0.173 0.000 2.110 278 E HA -0.227 4.123 4.350 0.000 0.000 0.193 278 E C 2.472 179.021 176.600 -0.085 0.000 0.988 278 E CA 1.711 58.042 56.400 -0.115 0.000 0.804 278 E CB -0.224 29.434 29.700 -0.071 0.000 0.745 278 E HN 0.681 nan 8.360 nan 0.000 0.458 279 K N 0.857 121.212 120.400 -0.074 0.000 2.057 279 K HA 0.086 4.406 4.320 0.000 0.000 0.206 279 K C 2.099 178.671 176.600 -0.047 0.000 1.050 279 K CA 1.222 57.481 56.287 -0.048 0.000 0.935 279 K CB -0.896 31.582 32.500 -0.037 0.000 0.715 279 K HN 0.202 nan 8.250 nan 0.000 0.439 280 A N 0.665 123.441 122.820 -0.074 0.000 1.969 280 A HA 0.090 4.410 4.320 0.000 0.000 0.218 280 A C 2.425 179.989 177.584 -0.035 0.000 1.169 280 A CA 1.296 53.298 52.037 -0.058 0.000 0.635 280 A CB -0.296 18.645 19.000 -0.098 0.000 0.810 280 A HN 0.430 nan 8.150 nan 0.000 0.445 281 L N -1.124 120.048 121.223 -0.085 0.000 2.005 281 L HA -0.219 4.121 4.340 0.000 0.000 0.207 281 L C 3.163 180.037 176.870 0.006 0.000 1.072 281 L CA 1.658 56.443 54.840 -0.092 0.000 0.744 281 L CB -0.754 41.200 42.059 -0.175 0.000 0.895 281 L HN 0.419 nan 8.230 nan 0.000 0.433 282 Q N -0.752 119.045 119.800 -0.005 0.000 2.135 282 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 282 Q C 2.349 178.381 176.000 0.053 0.000 0.981 282 Q CA 1.316 57.135 55.803 0.027 0.000 0.856 282 Q CB -0.757 27.984 28.738 0.006 0.000 0.902 282 Q HN 0.713 nan 8.270 nan 0.000 0.425 283 A N 0.405 123.250 122.820 0.042 0.000 1.877 283 A HA 0.057 4.377 4.320 0.000 0.000 0.216 283 A C 2.311 179.935 177.584 0.067 0.000 1.186 283 A CA 1.834 53.896 52.037 0.041 0.000 0.620 283 A CB -0.753 18.261 19.000 0.023 0.000 0.822 283 A HN 0.564 nan 8.150 nan 0.000 0.443 284 A N -3.053 119.842 122.820 0.125 0.000 2.081 284 A HA 0.321 4.641 4.320 0.000 0.000 0.214 284 A C 1.705 179.364 177.584 0.126 0.000 1.158 284 A CA 0.987 53.105 52.037 0.137 0.000 0.724 284 A CB -0.210 18.910 19.000 0.201 0.000 0.826 284 A HN 0.534 nan 8.150 nan 0.000 0.463 285 Y N -1.656 118.641 120.300 -0.005 0.000 2.512 285 Y HA 0.387 4.937 4.550 0.000 0.000 0.268 285 Y C 1.846 177.745 175.900 -0.001 0.000 1.102 285 Y CA 0.039 58.138 58.100 -0.000 0.000 1.261 285 Y CB 0.103 38.565 38.460 0.003 0.000 1.250 285 Y HN 0.453 nan 8.280 nan 0.000 0.506 286 G N 1.177 110.071 108.800 0.156 0.000 2.531 286 G HA2 -0.361 3.599 3.960 0.000 0.000 0.274 286 G HA3 -0.361 3.599 3.960 0.000 0.000 0.274 286 G C 1.458 176.401 174.900 0.072 0.000 1.159 286 G CA 0.711 45.860 45.100 0.082 0.000 0.969 286 G HN 0.638 nan 8.290 nan 0.000 0.554 287 A N -0.766 122.086 122.820 0.053 0.000 1.933 287 A HA 0.361 4.681 4.320 0.000 0.000 0.218 287 A C 2.866 180.484 177.584 0.056 0.000 1.175 287 A CA 3.136 55.198 52.037 0.043 0.000 0.628 287 A CB -1.081 17.938 19.000 0.031 0.000 0.814 287 A HN 2.423 nan 8.150 nan 0.000 0.444 288 S N -0.379 115.370 115.700 0.081 0.000 2.720 288 S HA 0.570 5.040 4.470 0.000 0.000 0.222 288 S C 0.912 175.602 174.600 0.149 0.000 0.958 288 S CA 0.483 58.746 58.200 0.104 0.000 0.943 288 S CB -0.811 62.453 63.200 0.106 0.000 0.779 288 S HN 0.968 nan 8.310 nan 0.000 0.526 289 A N 2.871 125.760 122.820 0.116 0.000 2.511 289 A HA 0.526 4.846 4.320 0.000 0.000 0.242 289 A C -1.756 175.806 177.584 -0.036 0.000 1.069 289 A CA -0.921 51.136 52.037 0.033 0.000 0.763 289 A CB -0.100 18.899 19.000 -0.001 0.000 1.001 289 A HN 0.391 nan 8.150 nan 0.000 0.498 290 P HA 0.264 nan 4.420 nan 0.000 0.276 290 P C 0.046 177.301 177.300 -0.074 0.000 1.244 290 P CA -0.350 62.701 63.100 -0.082 0.000 0.801 290 P CB 0.891 32.528 31.700 -0.104 0.000 1.006 291 S N 0.917 116.598 115.700 -0.031 0.000 2.573 291 S HA 0.060 4.530 4.470 0.000 0.000 0.277 291 S C 1.194 175.785 174.600 -0.015 0.000 1.346 291 S CA -0.336 57.852 58.200 -0.020 0.000 1.034 291 S CB -0.031 63.168 63.200 -0.001 0.000 0.879 291 S HN 0.633 nan 8.310 nan 0.000 0.528 292 M N 0.362 119.956 119.600 -0.010 0.000 2.495 292 M HA 0.163 4.643 4.480 0.000 0.000 0.237 292 M C 1.099 177.436 176.300 0.062 0.000 1.131 292 M CA 0.190 55.500 55.300 0.018 0.000 1.032 292 M CB -0.683 31.904 32.600 -0.022 0.000 1.513 292 M HN 0.619 nan 8.290 nan 0.000 0.488 293 T N 0.302 114.882 114.554 0.043 0.000 2.684 293 T HA -0.144 4.206 4.350 0.000 0.000 0.267 293 T C 1.958 176.706 174.700 0.081 0.000 1.036 293 T CA 2.133 64.267 62.100 0.057 0.000 1.148 293 T CB -0.282 68.611 68.868 0.042 0.000 0.863 293 T HN 0.607 nan 8.240 nan 0.000 0.436 294 S N 0.639 116.380 115.700 0.068 0.000 2.355 294 S HA -0.033 4.437 4.470 0.000 0.000 0.222 294 S C 2.431 177.106 174.600 0.124 0.000 1.031 294 S CA 1.231 59.480 58.200 0.081 0.000 0.993 294 S CB -0.597 62.632 63.200 0.048 0.000 0.859 294 S HN 0.515 nan 8.310 nan 0.000 0.453 295 A N 0.548 123.441 122.820 0.121 0.000 1.883 295 A HA -0.105 4.215 4.320 0.000 0.000 0.217 295 A C 2.356 180.140 177.584 0.332 0.000 1.186 295 A CA 2.403 54.569 52.037 0.216 0.000 0.624 295 A CB -1.579 17.522 19.000 0.169 0.000 0.822 295 A HN 0.580 nan 8.150 nan 0.000 0.444 296 T N 0.373 115.093 114.554 0.277 0.000 2.746 296 T HA -0.074 4.277 4.350 0.000 0.000 0.267 296 T C 1.825 176.581 174.700 0.093 0.000 1.039 296 T CA 1.452 63.621 62.100 0.115 0.000 1.142 296 T CB -0.365 68.551 68.868 0.079 0.000 0.866 296 T HN 0.360 nan 8.240 nan 0.000 0.444 297 L N 0.236 121.555 121.223 0.160 0.000 2.056 297 L HA -0.056 4.285 4.340 0.000 0.000 0.207 297 L C 2.871 179.951 176.870 0.350 0.000 1.078 297 L CA 1.353 56.334 54.840 0.236 0.000 0.749 297 L CB -0.410 41.797 42.059 0.247 0.000 0.901 297 L HN 0.126 nan 8.230 nan 0.000 0.433 298 R N -1.145 119.548 120.500 0.322 0.000 2.120 298 R HA -0.235 4.105 4.340 0.000 0.000 0.234 298 R C 2.023 178.577 176.300 0.423 0.000 1.123 298 R CA 1.799 58.139 56.100 0.401 0.000 0.975 298 R CB -0.412 30.098 30.300 0.350 0.000 0.866 298 R HN 0.425 nan 8.270 nan 0.000 0.446 299 W N 0.645 122.008 121.300 0.105 0.000 2.358 299 W HA -0.195 4.465 4.660 0.000 0.000 0.303 299 W C 1.777 178.257 176.519 -0.065 0.000 1.208 299 W CA 1.257 58.587 57.345 -0.026 0.000 1.274 299 W CB 0.051 29.172 29.460 -0.564 0.000 1.138 299 W HN -0.043 nan 8.180 nan 0.000 0.515 300 M N -0.813 118.866 119.600 0.131 0.000 2.099 300 M HA -0.209 4.271 4.480 0.000 0.000 0.262 300 M C 1.880 178.004 176.300 -0.293 0.000 1.067 300 M CA 1.749 56.961 55.300 -0.146 0.000 1.124 300 M CB -1.759 30.746 32.600 -0.159 0.000 1.353 300 M HN 0.108 nan 8.290 nan 0.000 0.410 301 Y N -0.707 119.511 120.300 -0.136 0.000 2.242 301 Y HA -0.176 4.374 4.550 0.000 0.000 0.291 301 Y C 2.598 178.229 175.900 -0.448 0.000 1.137 301 Y CA 1.340 59.276 58.100 -0.275 0.000 1.181 301 Y CB -0.348 37.925 38.460 -0.312 0.000 0.989 301 Y HN 0.352 nan 8.280 nan 0.000 0.527 302 H N -3.056 115.960 119.070 -0.091 0.000 2.615 302 H HA 0.175 4.731 4.556 0.000 0.000 0.275 302 H C 0.873 175.822 175.328 -0.632 0.000 0.981 302 H CA 0.964 56.801 56.048 -0.351 0.000 1.252 302 H CB 0.408 29.915 29.762 -0.424 0.000 1.447 302 H HN 0.420 nan 8.280 nan 0.000 0.498 303 H N 0.240 119.104 119.070 -0.343 0.000 2.784 303 H HA 0.184 4.740 4.556 0.000 0.000 0.273 303 H C 1.007 175.766 175.328 -0.948 0.000 1.112 303 H CA 0.144 55.858 56.048 -0.557 0.000 1.162 303 H CB 1.154 30.580 29.762 -0.560 0.000 1.586 303 H HN 0.160 nan 8.280 nan 0.000 0.548 304 S N 0.278 115.415 115.700 -0.938 0.000 2.646 304 S HA 0.089 4.560 4.470 0.000 0.000 0.273 304 S C 1.220 175.647 174.600 -0.287 0.000 1.168 304 S CA -0.616 57.039 58.200 -0.909 0.000 1.013 304 S CB 1.543 64.246 63.200 -0.829 0.000 1.098 304 S HN 0.092 nan 8.310 nan 0.000 0.544 305 Q N -0.227 119.554 119.800 -0.032 0.000 2.425 305 Q HA 0.285 4.625 4.340 0.000 0.000 0.204 305 Q C 0.136 176.266 176.000 0.218 0.000 0.933 305 Q CA 0.019 55.871 55.803 0.081 0.000 0.939 305 Q CB -0.457 28.291 28.738 0.016 0.000 1.044 305 Q HN 0.572 nan 8.270 nan 0.000 0.513 306 L N 1.705 123.058 121.223 0.216 0.000 2.506 306 L HA -0.045 4.295 4.340 0.000 0.000 0.281 306 L C 0.338 177.249 176.870 0.068 0.000 1.228 306 L CA 0.802 55.751 54.840 0.182 0.000 0.850 306 L CB 0.171 42.311 42.059 0.135 0.000 1.110 306 L HN 0.015 nan 8.230 nan 0.000 0.496 307 Q N 1.128 120.970 119.800 0.071 0.000 2.294 307 Q HA 0.188 4.528 4.340 0.000 0.000 0.264 307 Q C 0.830 176.810 176.000 -0.034 0.000 0.992 307 Q CA -0.226 55.563 55.803 -0.024 0.000 0.747 307 Q CB 1.967 30.643 28.738 -0.104 0.000 1.262 307 Q HN 0.852 nan 8.270 nan 0.000 0.452 308 G N 1.878 110.656 108.800 -0.037 0.000 2.505 308 G HA2 -0.364 3.596 3.960 0.000 0.000 0.220 308 G HA3 -0.364 3.596 3.960 0.000 0.000 0.220 308 G C 1.312 176.190 174.900 -0.036 0.000 1.145 308 G CA 1.284 46.378 45.100 -0.011 0.000 0.761 308 G HN 0.703 nan 8.290 nan 0.000 0.571 309 A N 0.568 123.311 122.820 -0.129 0.000 1.927 309 A HA -0.205 4.115 4.320 0.000 0.000 0.220 309 A C 2.029 179.535 177.584 -0.130 0.000 1.185 309 A CA 2.042 53.969 52.037 -0.183 0.000 0.639 309 A CB -0.760 18.039 19.000 -0.335 0.000 0.820 309 A HN 0.647 nan 8.150 nan 0.000 0.451 310 H N -2.019 117.070 119.070 0.032 0.000 2.539 310 H HA 0.376 4.932 4.556 0.000 0.000 0.269 310 H C 1.420 176.785 175.328 0.063 0.000 0.980 310 H CA 0.157 56.225 56.048 0.034 0.000 1.152 310 H CB 0.249 30.021 29.762 0.016 0.000 1.407 310 H HN 0.697 nan 8.280 nan 0.000 0.564 311 G N 1.148 110.044 108.800 0.160 0.000 2.136 311 G HA2 -0.256 3.704 3.960 0.000 0.000 0.242 311 G HA3 -0.256 3.704 3.960 0.000 0.000 0.242 311 G C -0.490 174.557 174.900 0.245 0.000 0.989 311 G CA 0.011 45.217 45.100 0.176 0.000 0.682 311 G HN 0.325 nan 8.290 nan 0.000 0.522 312 D N 0.593 121.125 120.400 0.219 0.000 2.382 312 D HA 0.616 5.256 4.640 0.000 0.000 0.240 312 D C 0.699 177.101 176.300 0.171 0.000 1.146 312 D CA 1.257 55.419 54.000 0.269 0.000 0.897 312 D CB 1.383 42.321 40.800 0.229 0.000 1.197 312 D HN 0.977 nan 8.370 nan 0.000 0.432 313 A N 0.652 123.551 122.820 0.132 0.000 2.566 313 A HA 0.625 4.945 4.320 0.000 0.000 0.292 313 A C -1.225 176.303 177.584 -0.094 0.000 1.112 313 A CA -0.684 51.279 52.037 -0.123 0.000 0.707 313 A CB 1.526 20.179 19.000 -0.578 0.000 1.302 313 A HN 0.277 nan 8.150 nan 0.000 0.409 314 V N 1.463 121.278 119.914 -0.165 0.000 2.417 314 V HA 0.374 4.494 4.120 0.000 0.000 0.291 314 V C -0.464 175.588 176.094 -0.071 0.000 1.024 314 V CA -0.196 62.022 62.300 -0.138 0.000 0.861 314 V CB 1.374 32.978 31.823 -0.366 0.000 0.985 314 V HN 0.649 nan 8.190 nan 0.000 0.436 315 I N 5.956 126.520 120.570 -0.010 0.000 2.301 315 I HA 0.302 4.472 4.170 0.000 0.000 0.292 315 I C -0.150 175.985 176.117 0.030 0.000 1.046 315 I CA -0.138 61.164 61.300 0.004 0.000 1.282 315 I CB 0.723 38.750 38.000 0.046 0.000 1.409 315 I HN 0.355 nan 8.210 nan 0.000 0.484 316 L N 5.915 127.148 121.223 0.017 0.000 2.349 316 L HA 0.480 4.820 4.340 0.000 0.000 0.275 316 L C 0.838 177.707 176.870 -0.002 0.000 1.115 316 L CA -0.218 54.643 54.840 0.035 0.000 0.820 316 L CB 1.017 43.113 42.059 0.062 0.000 1.135 316 L HN 0.648 nan 8.230 nan 0.000 0.445 317 G N 4.628 113.437 108.800 0.015 0.000 2.417 317 G HA2 0.779 4.739 3.960 0.000 0.000 0.334 317 G HA3 0.779 4.739 3.960 0.000 0.000 0.334 317 G C -0.745 174.153 174.900 -0.004 0.000 1.150 317 G CA -0.456 44.636 45.100 -0.013 0.000 0.923 317 G HN 0.445 nan 8.290 nan 0.000 0.485 318 M N -0.029 119.556 119.600 -0.025 0.000 2.605 318 M HA 0.405 4.885 4.480 0.000 0.000 0.281 318 M C -0.512 175.775 176.300 -0.021 0.000 1.166 318 M CA -0.871 54.425 55.300 -0.007 0.000 0.875 318 M CB 0.975 33.576 32.600 0.003 0.000 1.732 318 M HN 0.581 nan 8.290 nan 0.000 0.504 319 S N -0.166 115.533 115.700 -0.002 0.000 2.559 319 S HA 0.453 4.923 4.470 0.000 0.000 0.226 319 S C 0.418 175.021 174.600 0.005 0.000 1.000 319 S CA 0.372 58.570 58.200 -0.004 0.000 0.948 319 S CB -0.316 62.889 63.200 0.010 0.000 0.870 319 S HN 1.260 nan 8.310 nan 0.000 0.497 320 S N 0.090 115.796 115.700 0.010 0.000 2.625 320 S HA 0.607 5.077 4.470 0.000 0.000 0.271 320 S C 0.131 174.742 174.600 0.018 0.000 1.161 320 S CA -0.785 57.424 58.200 0.014 0.000 0.820 320 S CB 0.961 64.172 63.200 0.019 0.000 1.137 320 S HN 0.074 nan 8.310 nan 0.000 0.470 321 L N 1.499 122.735 121.223 0.021 0.000 2.072 321 L HA 0.256 4.596 4.340 0.000 0.000 0.205 321 L C 2.883 179.772 176.870 0.032 0.000 1.079 321 L CA 2.801 57.658 54.840 0.029 0.000 0.752 321 L CB -1.415 40.662 42.059 0.029 0.000 0.906 321 L HN 1.046 nan 8.230 nan 0.000 0.436 322 E N -0.678 119.538 120.200 0.026 0.000 2.160 322 E HA -0.296 4.055 4.350 0.000 0.000 0.195 322 E C 2.012 178.629 176.600 0.028 0.000 0.991 322 E CA 1.807 58.222 56.400 0.026 0.000 0.810 322 E CB -0.818 28.894 29.700 0.020 0.000 0.742 322 E HN 0.801 nan 8.360 nan 0.000 0.466 323 Q N -1.266 118.551 119.800 0.029 0.000 2.123 323 Q HA 0.037 4.377 4.340 0.000 0.000 0.199 323 Q C 2.404 178.428 176.000 0.041 0.000 0.966 323 Q CA 1.184 57.006 55.803 0.032 0.000 0.845 323 Q CB -0.098 28.659 28.738 0.030 0.000 0.907 323 Q HN 0.521 nan 8.270 nan 0.000 0.439 324 L N 1.507 122.756 121.223 0.044 0.000 2.005 324 L HA -0.174 4.166 4.340 0.000 0.000 0.207 324 L C 2.415 179.326 176.870 0.069 0.000 1.072 324 L CA 2.720 57.596 54.840 0.060 0.000 0.744 324 L CB -0.983 41.115 42.059 0.066 0.000 0.895 324 L HN 0.233 nan 8.230 nan 0.000 0.433 325 E N -0.485 119.751 120.200 0.060 0.000 2.097 325 E HA -0.366 3.984 4.350 0.000 0.000 0.196 325 E C 2.168 178.796 176.600 0.047 0.000 1.000 325 E CA 1.823 58.256 56.400 0.054 0.000 0.804 325 E CB -1.050 28.676 29.700 0.043 0.000 0.740 325 E HN 0.781 nan 8.360 nan 0.000 0.454 326 Q N -0.128 119.697 119.800 0.042 0.000 2.096 326 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 326 Q C 2.043 178.069 176.000 0.044 0.000 0.982 326 Q CA 1.869 57.695 55.803 0.038 0.000 0.850 326 Q CB -0.059 28.699 28.738 0.033 0.000 0.901 326 Q HN 0.535 nan 8.270 nan 0.000 0.422 327 N N 0.119 118.851 118.700 0.054 0.000 2.207 327 N HA -0.068 4.672 4.740 0.000 0.000 0.182 327 N C 1.809 177.353 175.510 0.057 0.000 1.020 327 N CA 0.782 53.871 53.050 0.065 0.000 0.858 327 N CB -0.238 38.295 38.487 0.076 0.000 0.991 327 N HN 0.242 nan 8.380 nan 0.000 0.427 328 L N 0.843 122.104 121.223 0.064 0.000 2.127 328 L HA -0.134 4.206 4.340 0.000 0.000 0.211 328 L C 2.307 179.192 176.870 0.026 0.000 1.089 328 L CA 0.949 55.825 54.840 0.060 0.000 0.757 328 L CB -0.402 41.719 42.059 0.103 0.000 0.899 328 L HN 0.124 nan 8.230 nan 0.000 0.434 329 A N 0.060 122.896 122.820 0.026 0.000 1.858 329 A HA -0.192 4.128 4.320 0.000 0.000 0.216 329 A C 2.542 180.125 177.584 -0.001 0.000 1.190 329 A CA 1.726 53.771 52.037 0.014 0.000 0.617 329 A CB -0.848 18.165 19.000 0.023 0.000 0.827 329 A HN 0.384 nan 8.150 nan 0.000 0.443 330 A N -0.204 122.623 122.820 0.012 0.000 1.978 330 A HA 0.100 4.420 4.320 0.000 0.000 0.220 330 A C 2.461 180.012 177.584 -0.056 0.000 1.170 330 A CA 2.208 54.256 52.037 0.019 0.000 0.636 330 A CB -0.993 18.043 19.000 0.060 0.000 0.810 330 A HN 1.129 nan 8.150 nan 0.000 0.448 331 A N -0.161 122.557 122.820 -0.168 0.000 1.908 331 A HA -0.201 4.119 4.320 0.000 0.000 0.218 331 A C 1.912 179.209 177.584 -0.478 0.000 1.181 331 A CA 1.686 53.363 52.037 -0.601 0.000 0.627 331 A CB -0.470 18.216 19.000 -0.523 0.000 0.818 331 A HN 0.654 nan 8.150 nan 0.000 0.445 332 E N 0.065 120.150 120.200 -0.192 0.000 2.299 332 E HA -0.012 4.338 4.350 0.000 0.000 0.193 332 E C 0.227 176.822 176.600 -0.008 0.000 0.998 332 E CA -0.118 56.227 56.400 -0.092 0.000 0.851 332 E CB 0.037 29.710 29.700 -0.045 0.000 0.795 332 E HN 0.703 nan 8.360 nan 0.000 0.492 333 E N 0.605 120.813 120.200 0.014 0.000 2.438 333 E HA 0.101 4.451 4.350 0.000 0.000 0.261 333 E C 0.438 177.125 176.600 0.146 0.000 1.103 333 E CA -0.141 56.298 56.400 0.066 0.000 0.959 333 E CB 0.553 30.294 29.700 0.068 0.000 0.958 333 E HN 0.106 nan 8.360 nan 0.000 0.447 334 G N 1.493 110.323 108.800 0.050 0.000 2.525 334 G HA2 0.291 4.251 3.960 0.000 0.000 0.287 334 G HA3 0.291 4.251 3.960 0.000 0.000 0.287 334 G C -2.311 172.338 174.900 -0.418 0.000 1.350 334 G CA -0.889 44.121 45.100 -0.150 0.000 1.039 334 G HN 0.337 nan 8.290 nan 0.000 0.513 335 P HA 0.267 nan 4.420 nan 0.000 0.275 335 P C -0.439 176.929 177.300 0.114 0.000 1.266 335 P CA -0.280 62.592 63.100 -0.379 0.000 0.793 335 P CB 0.881 32.361 31.700 -0.367 0.000 1.074 336 L N 0.040 121.508 121.223 0.408 0.000 2.334 336 L HA 0.343 4.683 4.340 0.000 0.000 0.272 336 L C 1.021 178.024 176.870 0.220 0.000 1.020 336 L CA -1.142 53.870 54.840 0.287 0.000 0.812 336 L CB 0.558 42.727 42.059 0.184 0.000 1.264 336 L HN 0.268 nan 8.230 nan 0.000 0.439 337 E N 1.780 122.140 120.200 0.266 0.000 2.437 337 E HA -0.017 4.333 4.350 0.000 0.000 0.263 337 E C -1.686 174.977 176.600 0.105 0.000 1.030 337 E CA -1.212 55.279 56.400 0.151 0.000 0.934 337 E CB 0.580 30.362 29.700 0.137 0.000 0.943 337 E HN 0.334 nan 8.360 nan 0.000 0.444 338 P HA -0.130 nan 4.420 nan 0.000 0.218 338 P C 0.970 178.303 177.300 0.056 0.000 1.149 338 P CA 1.593 64.729 63.100 0.060 0.000 0.817 338 P CB 0.184 31.920 31.700 0.060 0.000 0.785 339 A N -0.591 122.264 122.820 0.058 0.000 1.972 339 A HA -0.135 4.185 4.320 0.000 0.000 0.219 339 A C 2.300 179.908 177.584 0.040 0.000 1.169 339 A CA 1.614 53.680 52.037 0.048 0.000 0.635 339 A CB -1.599 17.428 19.000 0.045 0.000 0.810 339 A HN 0.066 nan 8.150 nan 0.000 0.446 340 V N -0.656 119.293 119.914 0.058 0.000 2.407 340 V HA -0.169 3.951 4.120 0.000 0.000 0.245 340 V C 2.539 178.669 176.094 0.059 0.000 1.041 340 V CA 1.720 64.028 62.300 0.013 0.000 1.040 340 V CB -0.478 31.370 31.823 0.040 0.000 0.671 340 V HN 0.360 nan 8.190 nan 0.000 0.455 341 V N 0.336 120.310 119.914 0.100 0.000 2.469 341 V HA -0.258 3.862 4.120 0.000 0.000 0.251 341 V C 2.248 178.452 176.094 0.184 0.000 1.064 341 V CA 2.078 64.484 62.300 0.177 0.000 1.066 341 V CB -0.702 31.090 31.823 -0.052 0.000 0.667 341 V HN 0.573 nan 8.190 nan 0.000 0.461 342 D N 0.449 120.909 120.400 0.100 0.000 2.144 342 D HA -0.110 4.530 4.640 0.000 0.000 0.199 342 D C 2.239 178.569 176.300 0.051 0.000 0.984 342 D CA 1.618 55.666 54.000 0.079 0.000 0.834 342 D CB -0.227 40.608 40.800 0.058 0.000 0.955 342 D HN 0.465 nan 8.370 nan 0.000 0.465 343 A N 0.310 123.134 122.820 0.006 0.000 1.898 343 A HA -0.136 4.184 4.320 0.000 0.000 0.216 343 A C 2.034 179.569 177.584 -0.082 0.000 1.181 343 A CA 0.798 52.793 52.037 -0.071 0.000 0.620 343 A CB -0.894 18.013 19.000 -0.155 0.000 0.819 343 A HN 0.082 nan 8.150 nan 0.000 0.442 344 F N 0.496 120.405 119.950 -0.067 0.000 2.095 344 F HA -0.202 4.325 4.527 0.000 0.000 0.298 344 F C 2.238 177.962 175.800 -0.127 0.000 1.104 344 F CA 1.764 59.671 58.000 -0.154 0.000 1.232 344 F CB -0.778 38.069 39.000 -0.255 0.000 0.987 344 F HN 0.297 nan 8.300 nan 0.000 0.475 345 N N 0.073 118.860 118.700 0.145 0.000 2.104 345 N HA -0.221 4.519 4.740 0.000 0.000 0.190 345 N C 2.036 177.428 175.510 -0.196 0.000 1.024 345 N CA 1.971 55.026 53.050 0.007 0.000 0.853 345 N CB -0.482 38.026 38.487 0.034 0.000 1.008 345 N HN 0.389 nan 8.380 nan 0.000 0.424 346 Q N -0.121 119.630 119.800 -0.081 0.000 2.170 346 Q HA 0.105 4.445 4.340 0.000 0.000 0.203 346 Q C 2.253 178.235 176.000 -0.030 0.000 0.976 346 Q CA 1.756 57.535 55.803 -0.040 0.000 0.858 346 Q CB -1.147 27.596 28.738 0.008 0.000 0.907 346 Q HN 0.575 nan 8.270 nan 0.000 0.433 347 A N -0.142 122.665 122.820 -0.022 0.000 1.929 347 A HA -0.073 4.247 4.320 0.000 0.000 0.216 347 A C 2.098 179.688 177.584 0.009 0.000 1.176 347 A CA 1.386 53.414 52.037 -0.016 0.000 0.628 347 A CB -0.877 18.110 19.000 -0.021 0.000 0.816 347 A HN 0.899 nan 8.150 nan 0.000 0.444 348 W N 0.582 121.791 121.300 -0.152 0.000 2.358 348 W HA -0.239 4.421 4.660 0.000 0.000 0.303 348 W C 1.768 178.271 176.519 -0.026 0.000 1.208 348 W CA 1.826 59.087 57.345 -0.139 0.000 1.274 348 W CB -0.612 28.744 29.460 -0.173 0.000 1.138 348 W HN 0.630 nan 8.180 nan 0.000 0.515 349 H N 0.275 119.150 119.070 -0.326 0.000 2.456 349 H HA -0.196 4.360 4.556 0.000 0.000 0.296 349 H C 2.164 177.289 175.328 -0.339 0.000 1.079 349 H CA 1.151 56.937 56.048 -0.437 0.000 1.322 349 H CB -0.042 29.611 29.762 -0.182 0.000 1.388 349 H HN 0.102 nan 8.280 nan 0.000 0.538 350 L N 0.735 121.887 121.223 -0.118 0.000 2.056 350 L HA -0.116 4.224 4.340 0.000 0.000 0.207 350 L C 2.246 179.006 176.870 -0.183 0.000 1.078 350 L CA 1.304 56.064 54.840 -0.134 0.000 0.749 350 L CB -0.146 41.877 42.059 -0.060 0.000 0.901 350 L HN 0.294 nan 8.230 nan 0.000 0.433 351 V N -4.438 115.324 119.914 -0.254 0.000 3.621 351 V HA 0.371 4.491 4.120 0.000 0.000 0.285 351 V C 2.119 177.969 176.094 -0.407 0.000 1.346 351 V CA 0.557 62.666 62.300 -0.319 0.000 1.104 351 V CB -0.600 30.930 31.823 -0.488 0.000 0.913 351 V HN 0.227 nan 8.190 nan 0.000 0.432 352 A N 2.074 124.526 122.820 -0.614 0.000 1.940 352 A HA -0.254 4.066 4.320 0.000 0.000 0.219 352 A C 2.071 179.467 177.584 -0.312 0.000 1.176 352 A CA 2.432 53.956 52.037 -0.854 0.000 0.631 352 A CB -1.115 17.178 19.000 -1.178 0.000 0.814 352 A HN 1.037 nan 8.150 nan 0.000 0.446 353 H N -2.145 116.773 119.070 -0.253 0.000 2.421 353 H HA 0.273 4.829 4.556 0.000 0.000 0.298 353 H C 1.280 176.585 175.328 -0.039 0.000 1.087 353 H CA 1.578 57.552 56.048 -0.122 0.000 1.330 353 H CB -0.273 29.410 29.762 -0.132 0.000 1.388 353 H HN 0.456 nan 8.280 nan 0.000 0.526 354 E N 1.192 120.927 120.200 -0.774 0.000 2.496 354 E HA 0.264 4.614 4.350 0.000 0.000 0.202 354 E C -0.174 176.371 176.600 -0.091 0.000 1.021 354 E CA 0.086 56.236 56.400 -0.417 0.000 1.015 354 E CB -0.912 28.497 29.700 -0.485 0.000 1.102 354 E HN 0.619 nan 8.360 nan 0.000 0.452 355 C N 2.830 122.116 119.300 -0.024 0.000 2.527 355 C HA 0.618 5.078 4.460 0.000 0.000 0.396 355 C C -2.003 173.052 174.990 0.108 0.000 1.289 355 C CA -1.912 57.194 59.018 0.146 0.000 2.047 355 C CB 0.645 28.556 27.740 0.286 0.000 2.568 355 C HN 0.495 nan 8.230 nan 0.000 0.573 356 P HA 0.143 nan 4.420 nan 0.000 0.271 356 P C -0.661 176.640 177.300 0.002 0.000 1.216 356 P CA 0.065 63.157 63.100 -0.013 0.000 0.776 356 P CB 0.440 32.078 31.700 -0.104 0.000 0.881 357 N N 1.524 120.140 118.700 -0.139 0.000 2.454 357 N HA -0.059 4.681 4.740 0.000 0.000 0.254 357 N C 1.066 176.475 175.510 -0.168 0.000 1.228 357 N CA 0.010 52.873 53.050 -0.311 0.000 0.900 357 N CB -0.074 37.864 38.487 -0.916 0.000 1.089 357 N HN 0.535 nan 8.380 nan 0.000 0.449 358 Y N 0.314 120.622 120.300 0.012 0.000 2.578 358 Y HA 0.213 4.763 4.550 0.000 0.000 0.297 358 Y C -0.146 175.926 175.900 0.287 0.000 1.176 358 Y CA -0.524 57.696 58.100 0.199 0.000 1.315 358 Y CB -0.508 38.140 38.460 0.314 0.000 1.031 358 Y HN 0.324 nan 8.280 nan 0.000 0.524 359 F N -0.744 119.076 119.950 -0.217 0.000 2.565 359 F HA 0.776 5.303 4.527 0.000 0.000 0.313 359 F C -0.230 175.507 175.800 -0.105 0.000 1.091 359 F CA -2.107 55.780 58.000 -0.189 0.000 0.915 359 F CB 1.339 40.088 39.000 -0.420 0.000 1.208 359 F HN -0.334 nan 8.300 nan 0.000 0.453 360 R N 0.000 120.519 120.500 0.031 0.000 2.786 360 R HA 0.000 4.340 4.340 0.000 0.000 0.208 360 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 360 R CB 0.000 30.254 30.300 -0.076 0.000 0.687 360 R HN 0.000 nan 8.270 nan 0.000 0.535