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 3mif_1_A DATA FIRST_RESID 45 DATA SEQUENCE NEcLGTIGPV TPLDASDFAL DIRMPGVTPK ESDTYFcMSM RLPVDEEAFV DATA SEQUENCE IDFKPRASMD TVHHMLLFGc NMPSSTGSYW FcDEGTcTDK ANILYAWARN DATA SEQUENCE APPTRLPKGV GFRVGGETGS KYFVLQVHYG DISAFRDNHK DcSGVSVHLT DATA SEQUENCE RVPQPLIAGM YLMMSVDTVI PPGEKVVNAD IScQYKMYPM HVFAYRVHTH DATA SEQUENCE HLGKVVSGYR VRNGQWTLIG RQNPQLPQAF YPVEHPVDVT FGDILAARcV DATA SEQUENCE FTGEGRTEAT HIGGTSSDEM cNLYIMYYME AKYALSFMTc TKNVAPDMFR DATA SEQUENCE TIPAEANIPI 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 45 N HA 0.000 nan 4.740 nan 0.000 0.220 45 N C 0.000 175.479 175.510 -0.052 0.000 1.280 45 N CA 0.000 53.006 53.050 -0.074 0.000 0.885 45 N CB 0.000 38.436 38.487 -0.085 0.000 1.341 46 E N 1.110 121.282 120.200 -0.047 0.000 2.568 46 E HA -0.018 4.337 4.350 0.008 0.000 0.262 46 E C -0.061 176.524 176.600 -0.025 0.000 0.961 46 E CA 0.430 56.810 56.400 -0.034 0.000 0.945 46 E CB 0.213 29.892 29.700 -0.034 0.000 0.924 46 E HN 0.396 nan 8.360 nan 0.000 0.467 47 c N 3.626 122.217 118.600 -0.015 0.000 2.679 47 c HA 0.030 4.605 4.570 0.008 0.000 0.417 47 c C 2.396 176.481 174.090 -0.009 0.000 1.302 47 c CA -0.464 55.859 56.329 -0.009 0.000 1.973 47 c CB -0.533 41.975 42.510 -0.002 0.000 2.715 47 c HN 0.700 nan 8.230 nan 0.000 0.628 48 L N 2.126 123.346 121.223 -0.005 0.000 2.341 48 L HA 0.180 4.525 4.340 0.008 0.000 0.214 48 L C 2.027 178.897 176.870 -0.000 0.000 1.115 48 L CA 1.089 55.926 54.840 -0.004 0.000 0.820 48 L CB -1.098 40.961 42.059 -0.000 0.000 0.944 48 L HN 1.159 nan 8.230 nan 0.000 0.452 49 G N 1.162 109.964 108.800 0.003 0.000 2.634 49 G HA2 -0.488 3.477 3.960 0.008 0.000 0.309 49 G HA3 -0.488 3.477 3.960 0.008 0.000 0.309 49 G C 1.013 175.916 174.900 0.005 0.000 1.265 49 G CA 1.134 46.237 45.100 0.004 0.000 0.998 49 G HN 0.345 nan 8.290 nan 0.000 0.551 50 T N -0.105 114.451 114.554 0.003 0.000 2.929 50 T HA -0.020 4.335 4.350 0.008 0.000 0.271 50 T C 2.541 177.243 174.700 0.002 0.000 1.085 50 T CA 2.611 64.712 62.100 0.003 0.000 1.125 50 T CB -0.383 68.485 68.868 0.001 0.000 0.874 50 T HN 1.438 nan 8.240 nan 0.000 0.494 51 I N -1.107 119.464 120.570 0.001 0.000 2.876 51 I HA 0.480 4.655 4.170 0.008 0.000 0.264 51 I C 1.304 177.424 176.117 0.005 0.000 1.204 51 I CA 0.199 61.500 61.300 0.001 0.000 1.485 51 I CB -1.004 36.995 38.000 -0.002 0.000 1.103 51 I HN 0.488 nan 8.210 nan 0.000 0.446 52 G N 2.333 111.138 108.800 0.008 0.000 2.782 52 G HA2 -0.205 3.759 3.960 0.008 0.000 0.228 52 G HA3 -0.205 3.759 3.960 0.008 0.000 0.228 52 G C -2.038 172.875 174.900 0.020 0.000 1.372 52 G CA -0.105 45.004 45.100 0.015 0.000 0.862 52 G HN 0.243 nan 8.290 nan 0.000 0.547 53 P HA 0.269 nan 4.420 nan 0.000 0.251 53 P C 0.294 177.633 177.300 0.066 0.000 1.223 53 P CA 0.462 63.589 63.100 0.046 0.000 0.796 53 P CB 0.493 32.230 31.700 0.062 0.000 1.068 54 V N 0.692 120.640 119.914 0.057 0.000 2.384 54 V HA 0.297 4.421 4.120 0.008 0.000 0.287 54 V C 0.001 176.132 176.094 0.062 0.000 1.020 54 V CA -0.054 62.296 62.300 0.082 0.000 0.850 54 V CB 1.589 33.419 31.823 0.011 0.000 0.987 54 V HN -0.078 nan 8.190 nan 0.000 0.436 55 T N 7.915 122.528 114.554 0.099 0.000 2.791 55 T HA 0.393 4.748 4.350 0.008 0.000 0.288 55 T C -2.641 172.118 174.700 0.099 0.000 0.999 55 T CA -1.203 60.934 62.100 0.061 0.000 0.952 55 T CB 1.659 70.540 68.868 0.022 0.000 0.938 55 T HN 0.448 nan 8.240 nan 0.000 0.444 56 P HA 0.209 nan 4.420 nan 0.000 0.271 56 P C 0.074 177.406 177.300 0.054 0.000 1.226 56 P CA -0.171 62.977 63.100 0.080 0.000 0.765 56 P CB 1.071 32.791 31.700 0.033 0.000 0.835 57 L N 1.303 122.567 121.223 0.068 0.000 2.467 57 L HA 0.302 4.646 4.340 0.008 0.000 0.213 57 L C 1.016 177.903 176.870 0.028 0.000 1.053 57 L CA 0.719 55.565 54.840 0.009 0.000 0.847 57 L CB -0.005 42.012 42.059 -0.069 0.000 1.075 57 L HN 0.362 nan 8.230 nan 0.000 0.479 58 D N -2.061 118.379 120.400 0.065 0.000 2.825 58 D HA 0.418 5.063 4.640 0.008 0.000 0.327 58 D C -0.084 176.257 176.300 0.069 0.000 1.277 58 D CA -0.002 54.033 54.000 0.058 0.000 0.950 58 D CB 1.171 42.008 40.800 0.062 0.000 1.438 58 D HN -0.114 nan 8.370 nan 0.000 0.526 59 A N -0.596 122.257 122.820 0.054 0.000 2.252 59 A HA 0.285 4.609 4.320 0.008 0.000 0.207 59 A C 0.916 178.542 177.584 0.070 0.000 1.194 59 A CA 1.489 53.557 52.037 0.051 0.000 0.809 59 A CB -0.630 18.389 19.000 0.033 0.000 0.814 59 A HN 0.517 nan 8.150 nan 0.000 0.482 60 S N -2.546 113.213 115.700 0.099 0.000 2.648 60 S HA 0.199 4.673 4.470 0.008 0.000 0.270 60 S C -0.733 173.972 174.600 0.173 0.000 1.034 60 S CA -0.269 58.003 58.200 0.121 0.000 1.376 60 S CB 0.049 63.297 63.200 0.081 0.000 1.227 60 S HN 0.195 nan 8.310 nan 0.000 0.676 61 D N 1.308 121.822 120.400 0.190 0.000 2.481 61 D HA 0.764 5.408 4.640 0.008 0.000 0.244 61 D C -0.889 175.582 176.300 0.284 0.000 1.057 61 D CA -0.346 53.784 54.000 0.216 0.000 0.848 61 D CB 1.803 42.748 40.800 0.241 0.000 1.388 61 D HN 0.405 nan 8.370 nan 0.000 0.475 62 F N -0.491 119.520 119.950 0.101 0.000 2.631 62 F HA 0.846 5.377 4.527 0.008 0.000 0.308 62 F C -1.469 174.341 175.800 0.018 0.000 1.097 62 F CA -1.458 56.560 58.000 0.031 0.000 0.952 62 F CB 1.123 40.141 39.000 0.030 0.000 1.307 62 F HN 0.332 nan 8.300 nan 0.000 0.450 63 A N 2.776 125.633 122.820 0.062 0.000 2.292 63 A HA 0.744 5.069 4.320 0.008 0.000 0.319 63 A C -1.731 175.921 177.584 0.113 0.000 1.206 63 A CA -0.684 51.326 52.037 -0.045 0.000 0.835 63 A CB 1.256 20.191 19.000 -0.108 0.000 1.164 63 A HN 0.960 nan 8.150 nan 0.000 0.505 64 L N 2.119 123.369 121.223 0.045 0.000 2.325 64 L HA 0.566 4.911 4.340 0.008 0.000 0.281 64 L C -1.175 175.702 176.870 0.011 0.000 1.004 64 L CA -0.147 54.763 54.840 0.116 0.000 0.823 64 L CB 1.526 43.711 42.059 0.210 0.000 1.236 64 L HN 0.662 nan 8.230 nan 0.000 0.415 65 D N 5.303 125.720 120.400 0.028 0.000 2.317 65 D HA 0.449 5.093 4.640 0.008 0.000 0.234 65 D C -0.565 175.743 176.300 0.014 0.000 1.112 65 D CA 0.298 54.294 54.000 -0.006 0.000 0.840 65 D CB 1.033 41.828 40.800 -0.009 0.000 1.078 65 D HN 0.428 nan 8.370 nan 0.000 0.486 66 I N 4.371 124.934 120.570 -0.012 0.000 2.371 66 I HA 0.386 4.561 4.170 0.008 0.000 0.282 66 I C -0.149 175.970 176.117 0.004 0.000 1.031 66 I CA -0.693 60.618 61.300 0.020 0.000 1.180 66 I CB 0.266 38.270 38.000 0.007 0.000 1.336 66 I HN 0.075 nan 8.210 nan 0.000 0.467 67 R N 5.967 126.478 120.500 0.018 0.000 2.744 67 R HA 0.559 4.904 4.340 0.008 0.000 0.279 67 R C -0.682 175.622 176.300 0.008 0.000 0.977 67 R CA -1.198 54.900 56.100 -0.003 0.000 0.906 67 R CB 1.953 32.246 30.300 -0.010 0.000 1.197 67 R HN 0.401 nan 8.270 nan 0.000 0.463 68 M N 3.689 123.280 119.600 -0.015 0.000 2.251 68 M HA 0.082 4.566 4.480 0.008 0.000 0.343 68 M C -1.641 174.629 176.300 -0.050 0.000 1.245 68 M CA -1.692 53.583 55.300 -0.042 0.000 1.061 68 M CB 0.037 32.588 32.600 -0.082 0.000 1.723 68 M HN 0.163 nan 8.290 nan 0.000 0.449 69 P HA 0.160 nan 4.420 nan 0.000 0.218 69 P C 0.340 177.598 177.300 -0.070 0.000 1.793 69 P CA 0.155 63.246 63.100 -0.014 0.000 0.941 69 P CB -0.528 31.214 31.700 0.069 0.000 1.919 70 G N 0.582 109.324 108.800 -0.096 0.000 2.370 70 G HA2 -0.147 3.817 3.960 0.008 0.000 0.295 70 G HA3 -0.147 3.817 3.960 0.008 0.000 0.295 70 G C -0.028 174.742 174.900 -0.217 0.000 1.045 70 G CA -0.060 44.977 45.100 -0.105 0.000 1.199 70 G HN 0.526 nan 8.290 nan 0.000 0.513 71 V N -1.751 117.938 119.914 -0.374 0.000 2.863 71 V HA 0.962 5.087 4.120 0.008 0.000 0.307 71 V C 0.394 176.094 176.094 -0.657 0.000 1.061 71 V CA -0.082 61.819 62.300 -0.666 0.000 1.024 71 V CB 2.112 33.221 31.823 -1.190 0.000 1.049 71 V HN 0.714 nan 8.190 nan 0.000 0.471 72 T N 3.961 118.094 114.554 -0.702 0.000 3.077 72 T HA 0.424 4.779 4.350 0.008 0.000 0.359 72 T C -2.711 171.559 174.700 -0.717 0.000 1.108 72 T CA -0.596 61.040 62.100 -0.774 0.000 1.170 72 T CB 0.856 69.489 68.868 -0.393 0.000 1.045 72 T HN 0.827 nan 8.240 nan 0.000 0.505 73 P HA 0.228 nan 4.420 nan 0.000 0.268 73 P C 0.302 177.403 177.300 -0.332 0.000 1.205 73 P CA -0.342 62.507 63.100 -0.419 0.000 0.771 73 P CB 1.212 32.607 31.700 -0.508 0.000 0.858 74 K N 0.888 121.234 120.400 -0.090 0.000 2.355 74 K HA 0.197 4.522 4.320 0.008 0.000 0.198 74 K C 0.495 177.072 176.600 -0.038 0.000 1.039 74 K CA 0.366 56.614 56.287 -0.065 0.000 1.075 74 K CB 1.119 33.611 32.500 -0.014 0.000 0.870 74 K HN 0.574 nan 8.250 nan 0.000 0.540 75 E N 0.367 120.552 120.200 -0.026 0.000 2.393 75 E HA 0.289 4.643 4.350 0.008 0.000 0.273 75 E C -0.985 175.627 176.600 0.021 0.000 0.918 75 E CA -0.507 55.889 56.400 -0.007 0.000 0.773 75 E CB 2.193 31.880 29.700 -0.022 0.000 1.275 75 E HN -0.163 nan 8.360 nan 0.000 0.451 76 S N 1.245 116.965 115.700 0.033 0.000 2.579 76 S HA 0.017 4.492 4.470 0.008 0.000 0.275 76 S C -0.186 174.462 174.600 0.080 0.000 1.345 76 S CA -0.089 58.144 58.200 0.055 0.000 1.031 76 S CB 0.192 63.420 63.200 0.047 0.000 0.892 76 S HN 0.618 nan 8.310 nan 0.000 0.529 77 D N 1.054 121.515 120.400 0.103 0.000 2.689 77 D HA -0.122 4.523 4.640 0.008 0.000 0.237 77 D C -0.615 175.822 176.300 0.228 0.000 1.148 77 D CA 0.855 54.974 54.000 0.198 0.000 0.656 77 D CB -1.253 39.676 40.800 0.215 0.000 1.050 77 D HN 0.485 nan 8.370 nan 0.000 0.426 78 T N 0.806 115.480 114.554 0.200 0.000 2.837 78 T HA 0.398 4.752 4.350 0.008 0.000 0.285 78 T C 0.080 174.942 174.700 0.269 0.000 0.984 78 T CA -0.290 61.959 62.100 0.248 0.000 1.049 78 T CB 0.901 69.932 68.868 0.272 0.000 0.947 78 T HN -0.028 nan 8.240 nan 0.000 0.472 79 Y N 2.019 122.435 120.300 0.193 0.000 2.356 79 Y HA 0.507 5.061 4.550 0.006 0.000 0.334 79 Y C -0.398 175.544 175.900 0.070 0.000 0.958 79 Y CA -1.217 56.984 58.100 0.169 0.000 1.196 79 Y CB 0.640 39.147 38.460 0.078 0.000 1.137 79 Y HN 0.564 nan 8.280 nan 0.000 0.485 80 F N 2.039 122.104 119.950 0.192 0.000 2.443 80 F HA 0.589 5.118 4.527 0.003 0.000 0.335 80 F C -0.035 175.664 175.800 -0.169 0.000 1.104 80 F CA -0.572 57.442 58.000 0.024 0.000 1.013 80 F CB 1.126 40.162 39.000 0.061 0.000 1.136 80 F HN 0.355 nan 8.300 nan 0.000 0.470 81 c N 3.950 122.331 118.600 -0.365 0.000 2.614 81 c HA 0.881 5.455 4.570 0.008 0.000 0.320 81 c C -0.349 173.216 174.090 -0.875 0.000 1.200 81 c CA -0.635 55.234 56.329 -0.767 0.000 1.700 81 c CB 1.225 42.891 42.510 -1.407 0.000 2.275 81 c HN 0.825 nan 8.230 nan 0.000 0.492 82 M N 1.421 120.717 119.600 -0.507 0.000 2.622 82 M HA 0.802 5.287 4.480 0.008 0.000 0.276 82 M C -0.463 175.934 176.300 0.162 0.000 1.265 82 M CA -0.288 54.953 55.300 -0.100 0.000 0.850 82 M CB 1.457 34.107 32.600 0.083 0.000 1.720 82 M HN 0.568 nan 8.290 nan 0.000 0.465 83 S N 0.831 116.758 115.700 0.379 0.000 2.599 83 S HA 0.948 5.422 4.470 0.008 0.000 0.294 83 S C -0.864 173.954 174.600 0.363 0.000 1.094 83 S CA -0.826 57.615 58.200 0.402 0.000 0.931 83 S CB 1.645 65.096 63.200 0.419 0.000 1.093 83 S HN 0.893 nan 8.310 nan 0.000 0.488 84 M N 1.833 121.678 119.600 0.408 0.000 2.267 84 M HA 0.429 4.914 4.480 0.008 0.000 0.289 84 M C -0.415 176.051 176.300 0.276 0.000 1.043 84 M CA -0.425 55.076 55.300 0.335 0.000 0.928 84 M CB 2.617 35.398 32.600 0.301 0.000 1.613 84 M HN 0.758 nan 8.290 nan 0.000 0.450 85 R N 1.755 122.310 120.500 0.092 0.000 2.543 85 R HA 0.413 4.758 4.340 0.008 0.000 0.277 85 R C -0.941 175.269 176.300 -0.150 0.000 1.074 85 R CA -0.544 55.349 56.100 -0.346 0.000 1.076 85 R CB 0.702 30.758 30.300 -0.406 0.000 0.993 85 R HN 0.556 nan 8.270 nan 0.000 0.459 86 L N 6.675 127.757 121.223 -0.236 0.000 2.490 86 L HA 0.048 4.393 4.340 0.008 0.000 0.274 86 L C -1.092 175.753 176.870 -0.042 0.000 1.201 86 L CA -0.510 54.285 54.840 -0.075 0.000 0.869 86 L CB 0.573 42.550 42.059 -0.137 0.000 1.123 86 L HN 0.652 nan 8.230 nan 0.000 0.484 87 P HA -0.033 nan 4.420 nan 0.000 0.225 87 P C -0.056 177.199 177.300 -0.076 0.000 1.156 87 P CA 0.598 63.669 63.100 -0.049 0.000 0.787 87 P CB 0.103 31.736 31.700 -0.110 0.000 0.802 88 V N -2.978 116.920 119.914 -0.028 0.000 2.547 88 V HA 0.439 4.564 4.120 0.008 0.000 0.299 88 V C 0.838 176.918 176.094 -0.024 0.000 1.040 88 V CA -0.506 61.780 62.300 -0.023 0.000 0.913 88 V CB 1.789 33.634 31.823 0.036 0.000 0.992 88 V HN -0.282 nan 8.190 nan 0.000 0.449 89 D N 1.482 121.864 120.400 -0.031 0.000 2.183 89 D HA 0.034 4.679 4.640 0.008 0.000 0.205 89 D C 0.732 177.017 176.300 -0.025 0.000 0.962 89 D CA 0.979 54.958 54.000 -0.035 0.000 0.849 89 D CB 0.383 41.164 40.800 -0.031 0.000 0.978 89 D HN 0.834 nan 8.370 nan 0.000 0.488 90 E N 1.214 121.409 120.200 -0.009 0.000 2.425 90 E HA 0.035 4.390 4.350 0.008 0.000 0.258 90 E C 0.215 176.803 176.600 -0.021 0.000 1.151 90 E CA 0.011 56.408 56.400 -0.004 0.000 0.958 90 E CB 0.593 30.302 29.700 0.016 0.000 0.968 90 E HN 0.042 nan 8.360 nan 0.000 0.451 91 E N 0.063 120.236 120.200 -0.044 0.000 2.414 91 E HA 0.269 4.624 4.350 0.008 0.000 0.263 91 E C -1.110 175.390 176.600 -0.167 0.000 1.000 91 E CA -0.171 56.147 56.400 -0.137 0.000 0.914 91 E CB 0.430 30.034 29.700 -0.161 0.000 0.948 91 E HN 0.446 nan 8.360 nan 0.000 0.444 92 A N 3.784 126.429 122.820 -0.292 0.000 2.532 92 A HA 0.692 5.017 4.320 0.008 0.000 0.290 92 A C -1.666 175.623 177.584 -0.491 0.000 1.143 92 A CA -0.751 51.160 52.037 -0.210 0.000 0.728 92 A CB 0.959 19.965 19.000 0.010 0.000 1.317 92 A HN 0.531 nan 8.150 nan 0.000 0.414 93 F N 0.214 120.172 119.950 0.013 0.000 2.518 93 F HA 0.494 5.027 4.527 0.009 0.000 0.323 93 F C 0.000 175.772 175.800 -0.047 0.000 1.129 93 F CA -0.757 57.248 58.000 0.008 0.000 0.920 93 F CB 2.232 41.213 39.000 -0.032 0.000 1.160 93 F HN 0.236 nan 8.300 nan 0.000 0.440 94 V N 5.282 125.296 119.914 0.167 0.000 2.408 94 V HA 0.147 4.272 4.120 0.008 0.000 0.267 94 V C 0.896 176.950 176.094 -0.068 0.000 1.047 94 V CA -0.020 62.281 62.300 0.002 0.000 0.937 94 V CB 0.562 32.430 31.823 0.075 0.000 0.999 94 V HN 0.815 nan 8.190 nan 0.000 0.472 95 I N -0.223 120.191 120.570 -0.261 0.000 4.288 95 I HA 0.581 4.756 4.170 0.008 0.000 0.331 95 I C 0.193 176.141 176.117 -0.282 0.000 1.322 95 I CA 0.242 61.383 61.300 -0.266 0.000 1.149 95 I CB 0.846 38.643 38.000 -0.339 0.000 1.112 95 I HN 0.491 nan 8.210 nan 0.000 0.403 96 D N 0.235 120.393 120.400 -0.403 0.000 2.623 96 D HA 0.522 5.166 4.640 0.008 0.000 0.241 96 D C -1.758 174.186 176.300 -0.593 0.000 1.241 96 D CA -0.289 53.531 54.000 -0.299 0.000 0.788 96 D CB 2.338 43.103 40.800 -0.057 0.000 1.413 96 D HN -0.020 nan 8.370 nan 0.000 0.429 97 F N 0.884 120.748 119.950 -0.142 0.000 2.569 97 F HA 0.490 5.021 4.527 0.007 0.000 0.312 97 F C 0.208 175.849 175.800 -0.265 0.000 1.109 97 F CA -0.826 56.953 58.000 -0.369 0.000 0.919 97 F CB 1.962 40.427 39.000 -0.892 0.000 1.211 97 F HN -0.242 nan 8.300 nan 0.000 0.446 98 K N 3.636 123.986 120.400 -0.083 0.000 2.463 98 K HA 0.418 4.743 4.320 0.008 0.000 0.255 98 K C -2.937 173.611 176.600 -0.088 0.000 0.942 98 K CA -2.168 54.093 56.287 -0.044 0.000 0.814 98 K CB 2.279 34.752 32.500 -0.045 0.000 1.122 98 K HN 0.197 nan 8.250 nan 0.000 0.425 99 P HA 0.231 nan 4.420 nan 0.000 0.276 99 P C -0.481 176.673 177.300 -0.244 0.000 1.230 99 P CA -0.467 62.514 63.100 -0.199 0.000 0.776 99 P CB 0.739 32.230 31.700 -0.350 0.000 0.888 100 R N 1.911 122.242 120.500 -0.281 0.000 2.724 100 R HA 0.582 4.927 4.340 0.008 0.000 0.284 100 R C -0.266 175.859 176.300 -0.292 0.000 1.481 100 R CA -0.580 55.384 56.100 -0.226 0.000 1.652 100 R CB 0.824 31.037 30.300 -0.146 0.000 1.175 100 R HN 0.487 nan 8.270 nan 0.000 0.613 101 A N 0.595 123.158 122.820 -0.428 0.000 2.340 101 A HA 0.648 4.973 4.320 0.008 0.000 0.331 101 A C -0.101 177.322 177.584 -0.268 0.000 1.140 101 A CA -0.494 51.252 52.037 -0.484 0.000 0.801 101 A CB 1.181 19.524 19.000 -1.095 0.000 1.234 101 A HN 0.321 nan 8.150 nan 0.000 0.469 102 S N 2.199 117.805 115.700 -0.156 0.000 2.505 102 S HA 0.190 4.664 4.470 0.008 0.000 0.276 102 S C 0.665 175.257 174.600 -0.015 0.000 1.274 102 S CA -0.335 57.822 58.200 -0.071 0.000 1.053 102 S CB 0.480 63.661 63.200 -0.032 0.000 0.919 102 S HN 0.603 nan 8.310 nan 0.000 0.490 103 M N 2.691 122.298 119.600 0.012 0.000 2.686 103 M HA 0.128 4.613 4.480 0.008 0.000 0.216 103 M C -0.254 176.079 176.300 0.054 0.000 1.221 103 M CA 0.363 55.712 55.300 0.081 0.000 0.992 103 M CB -1.222 31.426 32.600 0.080 0.000 1.739 103 M HN 0.567 nan 8.290 nan 0.000 0.461 104 D N -1.669 118.750 120.400 0.032 0.000 2.434 104 D HA 0.035 4.679 4.640 0.008 0.000 0.288 104 D C 1.825 178.156 176.300 0.052 0.000 1.083 104 D CA 0.905 54.916 54.000 0.019 0.000 0.903 104 D CB 0.790 41.567 40.800 -0.038 0.000 1.476 104 D HN 0.323 nan 8.370 nan 0.000 0.502 105 T N -2.152 112.448 114.554 0.076 0.000 3.026 105 T HA 0.215 4.570 4.350 0.008 0.000 0.245 105 T C 0.762 175.598 174.700 0.226 0.000 1.004 105 T CA -0.066 62.144 62.100 0.184 0.000 1.069 105 T CB -0.093 68.907 68.868 0.219 0.000 1.005 105 T HN -0.172 nan 8.240 nan 0.000 0.472 106 V N 3.326 123.322 119.914 0.136 0.000 2.455 106 V HA 0.222 4.347 4.120 0.008 0.000 0.273 106 V C 1.411 177.588 176.094 0.138 0.000 1.045 106 V CA -0.443 61.869 62.300 0.019 0.000 0.976 106 V CB 0.737 32.513 31.823 -0.078 0.000 0.993 106 V HN 0.495 nan 8.190 nan 0.000 0.475 107 H N 5.345 124.355 119.070 -0.099 0.000 2.370 107 H HA 0.126 4.686 4.556 0.007 0.000 0.304 107 H C 0.536 175.961 175.328 0.161 0.000 1.055 107 H CA 1.326 57.351 56.048 -0.037 0.000 1.373 107 H CB 0.627 30.212 29.762 -0.294 0.000 1.423 107 H HN 0.849 nan 8.280 nan 0.000 0.533 108 H N -1.393 117.824 119.070 0.244 0.000 3.037 108 H HA 0.426 4.987 4.556 0.009 0.000 0.355 108 H C -1.530 173.929 175.328 0.218 0.000 1.263 108 H CA -1.003 55.191 56.048 0.244 0.000 1.129 108 H CB 1.594 31.474 29.762 0.197 0.000 1.861 108 H HN 0.078 nan 8.280 nan 0.000 0.546 109 M N 2.523 122.345 119.600 0.370 0.000 2.446 109 M HA 0.471 4.956 4.480 0.008 0.000 0.294 109 M C -1.380 175.038 176.300 0.196 0.000 1.158 109 M CA -0.692 54.727 55.300 0.198 0.000 0.899 109 M CB 3.203 35.874 32.600 0.119 0.000 1.687 109 M HN 0.379 nan 8.290 nan 0.000 0.455 110 L N 2.723 124.021 121.223 0.125 0.000 2.370 110 L HA 0.748 5.093 4.340 0.008 0.000 0.266 110 L C -1.403 175.381 176.870 -0.143 0.000 1.002 110 L CA -0.984 53.800 54.840 -0.094 0.000 0.818 110 L CB 2.364 44.313 42.059 -0.184 0.000 1.325 110 L HN 0.535 nan 8.230 nan 0.000 0.418 111 L N 1.991 123.034 121.223 -0.300 0.000 2.362 111 L HA 0.666 5.011 4.340 0.008 0.000 0.275 111 L C -1.331 175.320 176.870 -0.365 0.000 0.998 111 L CA 0.158 54.894 54.840 -0.173 0.000 0.820 111 L CB 1.450 43.468 42.059 -0.068 0.000 1.270 111 L HN 0.261 nan 8.230 nan 0.000 0.415 112 F N 2.071 122.104 119.950 0.138 0.000 2.561 112 F HA 0.790 5.322 4.527 0.007 0.000 0.321 112 F C 0.787 176.728 175.800 0.235 0.000 1.065 112 F CA -0.691 57.390 58.000 0.135 0.000 0.934 112 F CB 2.152 41.221 39.000 0.115 0.000 1.215 112 F HN 0.522 nan 8.300 nan 0.000 0.471 113 G N 0.132 109.148 108.800 0.360 0.000 2.415 113 G HA2 0.614 4.579 3.960 0.008 0.000 0.327 113 G HA3 0.614 4.579 3.960 0.008 0.000 0.327 113 G C -1.204 173.798 174.900 0.171 0.000 1.182 113 G CA -0.640 44.604 45.100 0.240 0.000 0.924 113 G HN 1.091 nan 8.290 nan 0.000 0.470 114 c N 0.775 119.459 118.600 0.140 0.000 3.314 114 c HA 0.628 5.202 4.570 0.008 0.000 0.344 114 c C 0.418 174.588 174.090 0.134 0.000 1.461 114 c CA -0.943 55.441 56.329 0.091 0.000 1.249 114 c CB 1.277 43.819 42.510 0.053 0.000 1.632 114 c HN 0.482 nan 8.230 nan 0.000 0.452 115 N N -0.228 118.530 118.700 0.096 0.000 2.322 115 N HA 0.302 5.047 4.740 0.008 0.000 0.181 115 N C -0.351 175.194 175.510 0.060 0.000 1.088 115 N CA 0.734 53.880 53.050 0.159 0.000 0.885 115 N CB 0.144 38.691 38.487 0.100 0.000 1.013 115 N HN 0.732 nan 8.380 nan 0.000 0.472 116 M N 0.849 120.405 119.600 -0.074 0.000 1.956 116 M HA 0.359 4.844 4.480 0.008 0.000 0.256 116 M C -2.772 173.388 176.300 -0.233 0.000 0.869 116 M CA -1.592 53.596 55.300 -0.188 0.000 0.886 116 M CB 2.623 35.156 32.600 -0.112 0.000 1.739 116 M HN -0.306 nan 8.290 nan 0.000 0.381 117 P HA 0.145 nan 4.420 nan 0.000 0.269 117 P C 0.307 177.385 177.300 -0.370 0.000 1.215 117 P CA 0.121 63.063 63.100 -0.264 0.000 0.780 117 P CB 0.833 32.378 31.700 -0.258 0.000 0.898 118 S N -0.402 115.056 115.700 -0.403 0.000 2.419 118 S HA -0.049 4.425 4.470 0.008 0.000 0.233 118 S C 0.969 175.115 174.600 -0.755 0.000 1.016 118 S CA 1.196 59.098 58.200 -0.497 0.000 0.974 118 S CB -0.164 62.822 63.200 -0.357 0.000 0.786 118 S HN 0.562 nan 8.310 nan 0.000 0.492 119 S N -0.094 114.877 115.700 -1.215 0.000 2.548 119 S HA 0.390 4.865 4.470 0.008 0.000 0.286 119 S C 0.670 174.907 174.600 -0.605 0.000 1.098 119 S CA -0.498 57.125 58.200 -0.961 0.000 0.930 119 S CB 1.720 64.186 63.200 -1.224 0.000 1.070 119 S HN 0.281 nan 8.310 nan 0.000 0.480 120 T N 1.018 115.374 114.554 -0.330 0.000 3.107 120 T HA 0.333 4.688 4.350 0.008 0.000 0.249 120 T C 0.928 175.585 174.700 -0.072 0.000 1.096 120 T CA 0.118 62.117 62.100 -0.169 0.000 1.012 120 T CB -0.293 68.503 68.868 -0.119 0.000 0.977 120 T HN 0.630 nan 8.240 nan 0.000 0.527 121 G N 0.507 109.262 108.800 -0.075 0.000 2.588 121 G HA2 0.383 4.348 3.960 0.008 0.000 0.281 121 G HA3 0.383 4.348 3.960 0.008 0.000 0.281 121 G C 0.960 175.936 174.900 0.126 0.000 1.236 121 G CA -0.068 45.035 45.100 0.003 0.000 0.969 121 G HN 0.174 nan 8.290 nan 0.000 0.504 122 S N -1.199 114.554 115.700 0.088 0.000 2.368 122 S HA 0.022 4.497 4.470 0.008 0.000 0.225 122 S C 0.480 175.269 174.600 0.315 0.000 1.030 122 S CA 1.718 60.023 58.200 0.176 0.000 0.999 122 S CB -0.431 62.865 63.200 0.160 0.000 0.844 122 S HN 0.832 nan 8.310 nan 0.000 0.459 123 Y N -2.149 118.274 120.300 0.205 0.000 2.677 123 Y HA 0.603 5.159 4.550 0.011 0.000 0.334 123 Y C -1.247 174.800 175.900 0.245 0.000 1.196 123 Y CA -1.983 56.223 58.100 0.176 0.000 1.059 123 Y CB -0.044 38.467 38.460 0.086 0.000 1.315 123 Y HN 0.279 nan 8.280 nan 0.000 0.455 124 W N 0.353 121.660 121.300 0.011 0.000 3.042 124 W HA 0.811 5.472 4.660 0.002 0.000 0.342 124 W C -2.505 173.868 176.519 -0.243 0.000 1.240 124 W CA -1.897 55.308 57.345 -0.233 0.000 1.166 124 W CB 0.758 30.138 29.460 -0.133 0.000 1.469 124 W HN 0.453 nan 8.180 nan 0.000 0.579 125 F N 1.776 121.800 119.950 0.123 0.000 2.438 125 F HA 0.295 4.829 4.527 0.012 0.000 0.356 125 F C 1.116 176.980 175.800 0.108 0.000 1.099 125 F CA -0.818 57.152 58.000 -0.050 0.000 1.185 125 F CB 0.536 39.492 39.000 -0.072 0.000 1.115 125 F HN 0.482 nan 8.300 nan 0.000 0.526 126 c N 1.380 120.074 118.600 0.157 0.000 2.485 126 c HA -0.086 4.488 4.570 0.008 0.000 0.283 126 c C 1.765 175.955 174.090 0.166 0.000 1.478 126 c CA -0.168 56.258 56.329 0.162 0.000 1.741 126 c CB -1.381 41.170 42.510 0.068 0.000 1.675 126 c HN 0.751 nan 8.230 nan 0.000 0.573 127 D N 1.190 121.682 120.400 0.153 0.000 2.218 127 D HA -0.133 4.512 4.640 0.008 0.000 0.204 127 D C 1.885 178.252 176.300 0.113 0.000 0.976 127 D CA 0.936 54.985 54.000 0.081 0.000 0.853 127 D CB -0.394 40.437 40.800 0.051 0.000 0.939 127 D HN 0.617 nan 8.370 nan 0.000 0.481 128 E N 0.230 120.556 120.200 0.210 0.000 2.512 128 E HA 0.220 4.574 4.350 0.008 0.000 0.195 128 E C 0.547 177.217 176.600 0.116 0.000 1.083 128 E CA 0.111 56.597 56.400 0.143 0.000 0.873 128 E CB -0.025 29.766 29.700 0.150 0.000 0.897 128 E HN 0.217 nan 8.360 nan 0.000 0.514 129 G N -0.573 108.330 108.800 0.171 0.000 2.756 129 G HA2 -0.291 3.674 3.960 0.008 0.000 0.678 129 G HA3 -0.291 3.674 3.960 0.008 0.000 0.678 129 G C 0.501 175.576 174.900 0.292 0.000 1.349 129 G CA -0.133 45.044 45.100 0.128 0.000 0.847 129 G HN 0.214 nan 8.290 nan 0.000 0.548 130 T N -3.775 110.858 114.554 0.132 0.000 3.071 130 T HA 0.423 4.777 4.350 0.008 0.000 0.239 130 T C 0.965 175.735 174.700 0.117 0.000 0.997 130 T CA 1.464 63.676 62.100 0.186 0.000 1.134 130 T CB 0.271 69.026 68.868 -0.187 0.000 0.928 130 T HN 1.467 nan 8.240 nan 0.000 0.453 131 c N 1.838 120.412 118.600 -0.044 0.000 2.609 131 c HA 0.640 5.215 4.570 0.008 0.000 0.313 131 c C 1.716 175.757 174.090 -0.083 0.000 1.175 131 c CA -0.623 55.665 56.329 -0.069 0.000 1.434 131 c CB 1.513 43.980 42.510 -0.072 0.000 2.005 131 c HN 0.512 nan 8.230 nan 0.000 0.471 132 T N 1.050 115.544 114.554 -0.098 0.000 2.857 132 T HA -0.070 4.284 4.350 0.008 0.000 0.266 132 T C 0.829 175.490 174.700 -0.065 0.000 1.048 132 T CA 1.502 63.550 62.100 -0.086 0.000 1.139 132 T CB -0.207 68.600 68.868 -0.102 0.000 0.874 132 T HN 0.916 nan 8.240 nan 0.000 0.455 133 D N 1.133 121.495 120.400 -0.063 0.000 2.469 133 D HA 0.132 4.777 4.640 0.008 0.000 0.278 133 D C 0.164 176.427 176.300 -0.062 0.000 1.231 133 D CA -0.690 53.279 54.000 -0.051 0.000 1.075 133 D CB 0.429 41.206 40.800 -0.039 0.000 1.121 133 D HN 0.053 nan 8.370 nan 0.000 0.571 134 K N -0.427 119.928 120.400 -0.075 0.000 2.412 134 K HA 0.350 4.674 4.320 0.008 0.000 0.284 134 K C -0.716 175.832 176.600 -0.087 0.000 1.046 134 K CA -0.472 55.756 56.287 -0.098 0.000 0.999 134 K CB 0.230 32.628 32.500 -0.171 0.000 0.941 134 K HN 0.474 nan 8.250 nan 0.000 0.474 135 A N 5.369 128.152 122.820 -0.062 0.000 2.302 135 A HA 0.182 4.507 4.320 0.008 0.000 0.295 135 A C -0.682 176.997 177.584 0.157 0.000 1.235 135 A CA -0.704 51.320 52.037 -0.022 0.000 0.876 135 A CB 0.122 18.941 19.000 -0.301 0.000 1.133 135 A HN 0.822 nan 8.150 nan 0.000 0.533 136 N N 2.945 121.765 118.700 0.200 0.000 2.462 136 N HA 0.170 4.915 4.740 0.008 0.000 0.242 136 N C -0.495 175.177 175.510 0.270 0.000 1.010 136 N CA -0.077 53.092 53.050 0.199 0.000 0.939 136 N CB 1.529 40.064 38.487 0.079 0.000 1.127 136 N HN 0.763 nan 8.380 nan 0.000 0.509 137 I N 2.831 123.555 120.570 0.256 0.000 2.648 137 I HA -0.064 4.110 4.170 0.008 0.000 0.284 137 I C 0.743 176.748 176.117 -0.187 0.000 1.153 137 I CA 0.159 61.400 61.300 -0.099 0.000 1.426 137 I CB 0.710 38.604 38.000 -0.177 0.000 1.381 137 I HN 0.479 nan 8.210 nan 0.000 0.571 138 L N 7.773 128.775 121.223 -0.368 0.000 2.685 138 L HA 0.266 4.610 4.340 0.008 0.000 0.235 138 L C -0.694 175.868 176.870 -0.512 0.000 1.070 138 L CA -0.283 54.197 54.840 -0.601 0.000 0.888 138 L CB 0.227 41.969 42.059 -0.527 0.000 1.203 138 L HN 0.542 nan 8.230 nan 0.000 0.499 139 Y N 0.613 120.538 120.300 -0.624 0.000 2.474 139 Y HA 0.654 5.208 4.550 0.007 0.000 0.326 139 Y C -1.590 174.125 175.900 -0.310 0.000 1.160 139 Y CA -1.232 56.474 58.100 -0.658 0.000 1.056 139 Y CB 1.402 39.121 38.460 -1.235 0.000 1.330 139 Y HN -0.115 nan 8.280 nan 0.000 0.447 140 A N 4.616 127.053 122.820 -0.638 0.000 2.356 140 A HA 0.649 4.974 4.320 0.008 0.000 0.310 140 A C -2.350 174.789 177.584 -0.741 0.000 1.075 140 A CA -0.525 51.205 52.037 -0.513 0.000 0.746 140 A CB 0.769 19.574 19.000 -0.324 0.000 1.221 140 A HN 0.805 nan 8.150 nan 0.000 0.443 141 W N 2.861 123.813 121.300 -0.581 0.000 2.471 141 W HA 0.648 5.313 4.660 0.009 0.000 0.318 141 W C -0.348 176.056 176.519 -0.191 0.000 1.034 141 W CA -0.127 56.995 57.345 -0.373 0.000 1.224 141 W CB 1.559 30.930 29.460 -0.149 0.000 1.335 141 W HN 0.934 nan 8.180 nan 0.000 0.452 142 A N 6.196 128.533 122.820 -0.805 0.000 2.331 142 A HA 0.615 4.940 4.320 0.008 0.000 0.320 142 A C -0.580 176.302 177.584 -1.169 0.000 1.138 142 A CA -1.038 50.567 52.037 -0.720 0.000 0.790 142 A CB 1.023 19.733 19.000 -0.484 0.000 1.206 142 A HN 0.754 nan 8.150 nan 0.000 0.470 143 R N 2.436 122.350 120.500 -0.976 0.000 2.522 143 R HA 0.083 4.427 4.340 0.008 0.000 0.284 143 R C -0.218 175.789 176.300 -0.489 0.000 1.032 143 R CA 0.688 56.334 56.100 -0.755 0.000 1.049 143 R CB -0.021 30.020 30.300 -0.432 0.000 0.956 143 R HN 0.836 nan 8.270 nan 0.000 0.422 144 N N 0.618 119.103 118.700 -0.358 0.000 2.878 144 N HA -0.204 4.541 4.740 0.008 0.000 0.247 144 N C -1.510 173.886 175.510 -0.189 0.000 1.021 144 N CA 1.475 54.402 53.050 -0.205 0.000 0.873 144 N CB -1.159 37.248 38.487 -0.134 0.000 1.128 144 N HN 0.654 nan 8.380 nan 0.000 0.571 145 A N -0.340 122.300 122.820 -0.300 0.000 2.872 145 A HA 0.544 4.868 4.320 0.008 0.000 0.305 145 A C -2.720 174.642 177.584 -0.369 0.000 1.171 145 A CA -0.903 50.981 52.037 -0.254 0.000 0.782 145 A CB 1.112 19.975 19.000 -0.228 0.000 1.329 145 A HN -0.110 nan 8.150 nan 0.000 0.432 146 P HA 0.274 nan 4.420 nan 0.000 0.268 146 P C -2.197 175.000 177.300 -0.171 0.000 1.204 146 P CA -0.403 62.580 63.100 -0.196 0.000 0.768 146 P CB 0.133 31.799 31.700 -0.058 0.000 0.842 147 P HA 0.097 nan 4.420 nan 0.000 0.272 147 P C -0.656 176.671 177.300 0.045 0.000 1.230 147 P CA 0.101 63.167 63.100 -0.056 0.000 0.788 147 P CB 0.479 32.222 31.700 0.072 0.000 0.949 148 T N 1.484 116.080 114.554 0.069 0.000 2.859 148 T HA 0.312 4.667 4.350 0.008 0.000 0.281 148 T C 0.368 175.179 174.700 0.184 0.000 1.005 148 T CA -0.591 61.581 62.100 0.120 0.000 1.025 148 T CB 1.172 70.114 68.868 0.123 0.000 0.977 148 T HN 0.313 nan 8.240 nan 0.000 0.458 149 R N 1.889 122.488 120.500 0.165 0.000 2.694 149 R HA 0.242 4.587 4.340 0.008 0.000 0.268 149 R C -0.051 176.345 176.300 0.160 0.000 1.061 149 R CA -0.398 55.803 56.100 0.168 0.000 1.133 149 R CB 0.245 30.606 30.300 0.102 0.000 1.020 149 R HN 0.565 nan 8.270 nan 0.000 0.475 150 L N 5.241 126.561 121.223 0.161 0.000 2.485 150 L HA 0.114 4.459 4.340 0.008 0.000 0.275 150 L C -1.753 175.044 176.870 -0.123 0.000 1.207 150 L CA -1.531 53.329 54.840 0.034 0.000 0.855 150 L CB 0.398 42.486 42.059 0.048 0.000 1.114 150 L HN 0.515 nan 8.230 nan 0.000 0.485 151 P HA 0.033 nan 4.420 nan 0.000 0.269 151 P C -0.702 176.443 177.300 -0.259 0.000 1.209 151 P CA -0.283 62.644 63.100 -0.289 0.000 0.776 151 P CB 0.463 31.900 31.700 -0.438 0.000 0.876 152 K N 1.461 121.743 120.400 -0.196 0.000 2.350 152 K HA 0.295 4.620 4.320 0.008 0.000 0.279 152 K C 1.104 177.567 176.600 -0.229 0.000 1.027 152 K CA 0.781 56.959 56.287 -0.181 0.000 0.969 152 K CB -0.275 32.147 32.500 -0.131 0.000 0.954 152 K HN 0.775 nan 8.250 nan 0.000 0.474 153 G N 1.685 110.350 108.800 -0.225 0.000 2.194 153 G HA2 -0.217 3.747 3.960 0.008 0.000 0.236 153 G HA3 -0.217 3.747 3.960 0.008 0.000 0.236 153 G C -0.323 174.410 174.900 -0.279 0.000 0.987 153 G CA 0.020 44.970 45.100 -0.249 0.000 0.635 153 G HN 0.486 nan 8.290 nan 0.000 0.520 154 V N 0.847 120.589 119.914 -0.286 0.000 2.435 154 V HA 0.834 4.959 4.120 0.008 0.000 0.290 154 V C 0.697 176.671 176.094 -0.200 0.000 1.030 154 V CA 0.229 62.364 62.300 -0.274 0.000 0.881 154 V CB 1.448 33.045 31.823 -0.377 0.000 0.983 154 V HN 1.056 nan 8.190 nan 0.000 0.445 155 G N 2.803 111.518 108.800 -0.141 0.000 2.696 155 G HA2 0.671 4.636 3.960 0.008 0.000 0.295 155 G HA3 0.671 4.636 3.960 0.008 0.000 0.295 155 G C -1.455 173.457 174.900 0.021 0.000 1.398 155 G CA -0.627 44.453 45.100 -0.034 0.000 0.920 155 G HN 0.342 nan 8.290 nan 0.000 0.492 156 F N 1.148 121.215 119.950 0.195 0.000 2.427 156 F HA 0.392 4.924 4.527 0.009 0.000 0.352 156 F C 1.507 177.420 175.800 0.187 0.000 1.100 156 F CA -0.504 57.623 58.000 0.211 0.000 1.191 156 F CB 1.249 40.384 39.000 0.225 0.000 1.128 156 F HN 0.390 nan 8.300 nan 0.000 0.533 157 R N 3.159 123.847 120.500 0.313 0.000 2.340 157 R HA 0.675 5.020 4.340 0.008 0.000 0.300 157 R C -1.073 175.246 176.300 0.031 0.000 1.069 157 R CA -0.583 55.514 56.100 -0.005 0.000 0.984 157 R CB 0.816 31.085 30.300 -0.051 0.000 1.003 157 R HN 0.545 nan 8.270 nan 0.000 0.459 158 V N -0.690 119.165 119.914 -0.097 0.000 3.167 158 V HA 0.878 5.002 4.120 0.008 0.000 0.310 158 V C 0.501 176.523 176.094 -0.120 0.000 1.207 158 V CA -0.144 62.123 62.300 -0.055 0.000 1.059 158 V CB 1.003 32.805 31.823 -0.035 0.000 1.079 158 V HN 1.180 nan 8.190 nan 0.000 0.446 159 G N -0.269 108.468 108.800 -0.105 0.000 2.692 159 G HA2 0.353 4.318 3.960 0.008 0.000 0.248 159 G HA3 0.353 4.318 3.960 0.008 0.000 0.248 159 G C 1.132 175.991 174.900 -0.068 0.000 1.340 159 G CA 0.582 45.626 45.100 -0.093 0.000 0.896 159 G HN 3.246 nan 8.290 nan 0.000 0.570 160 G N -1.614 107.154 108.800 -0.054 0.000 2.569 160 G HA2 -0.095 3.870 3.960 0.008 0.000 0.259 160 G HA3 -0.095 3.870 3.960 0.008 0.000 0.259 160 G C 0.702 175.593 174.900 -0.015 0.000 1.263 160 G CA 1.178 46.257 45.100 -0.034 0.000 0.928 160 G HN 1.537 nan 8.290 nan 0.000 0.572 161 E N -0.397 119.803 120.200 -0.001 0.000 2.230 161 E HA 0.126 4.481 4.350 0.008 0.000 0.192 161 E C 2.497 179.115 176.600 0.029 0.000 0.987 161 E CA 1.627 58.035 56.400 0.014 0.000 0.841 161 E CB 0.064 29.775 29.700 0.017 0.000 0.783 161 E HN 0.719 nan 8.360 nan 0.000 0.481 162 T N -3.385 111.190 114.554 0.035 0.000 2.975 162 T HA 0.243 4.597 4.350 0.008 0.000 0.261 162 T C 0.827 175.585 174.700 0.096 0.000 0.984 162 T CA -0.036 62.105 62.100 0.068 0.000 0.911 162 T CB 0.729 69.638 68.868 0.068 0.000 1.127 162 T HN 0.056 nan 8.240 nan 0.000 0.514 163 G N 1.117 109.951 108.800 0.057 0.000 2.502 163 G HA2 0.508 4.472 3.960 0.008 0.000 0.305 163 G HA3 0.508 4.472 3.960 0.008 0.000 0.305 163 G C -0.419 174.507 174.900 0.044 0.000 1.190 163 G CA -0.596 44.546 45.100 0.069 0.000 0.933 163 G HN 0.296 nan 8.290 nan 0.000 0.503 164 S N 0.061 115.785 115.700 0.041 0.000 2.558 164 S HA 0.052 4.527 4.470 0.008 0.000 0.293 164 S C 1.137 175.675 174.600 -0.103 0.000 1.292 164 S CA -0.144 58.050 58.200 -0.010 0.000 1.063 164 S CB 1.016 64.194 63.200 -0.037 0.000 0.831 164 S HN 0.551 nan 8.310 nan 0.000 0.499 165 K N 1.496 121.862 120.400 -0.057 0.000 2.352 165 K HA 0.125 4.450 4.320 0.008 0.000 0.194 165 K C -0.498 175.869 176.600 -0.388 0.000 1.038 165 K CA 0.717 56.896 56.287 -0.180 0.000 1.023 165 K CB 0.249 32.693 32.500 -0.095 0.000 0.840 165 K HN 0.586 nan 8.250 nan 0.000 0.519 166 Y N -0.653 119.548 120.300 -0.166 0.000 2.545 166 Y HA 0.354 4.907 4.550 0.005 0.000 0.348 166 Y C -0.319 175.462 175.900 -0.198 0.000 1.002 166 Y CA -1.289 56.737 58.100 -0.124 0.000 1.039 166 Y CB 1.307 39.777 38.460 0.016 0.000 1.271 166 Y HN -0.259 nan 8.280 nan 0.000 0.467 167 F N 1.293 121.413 119.950 0.282 0.000 2.422 167 F HA 0.660 5.191 4.527 0.006 0.000 0.333 167 F C -0.381 175.588 175.800 0.281 0.000 1.095 167 F CA -1.212 56.932 58.000 0.241 0.000 1.038 167 F CB 1.403 40.509 39.000 0.176 0.000 1.156 167 F HN 0.005 nan 8.300 nan 0.000 0.483 168 V N 4.593 124.804 119.914 0.494 0.000 2.444 168 V HA 0.407 4.532 4.120 0.008 0.000 0.294 168 V C -0.972 175.348 176.094 0.378 0.000 1.022 168 V CA -0.763 61.781 62.300 0.406 0.000 0.850 168 V CB 1.865 33.916 31.823 0.380 0.000 0.992 168 V HN 0.549 nan 8.190 nan 0.000 0.426 169 L N 4.798 126.161 121.223 0.233 0.000 2.296 169 L HA 0.601 4.945 4.340 0.008 0.000 0.286 169 L C -0.272 176.664 176.870 0.109 0.000 1.023 169 L CA 0.290 55.227 54.840 0.161 0.000 0.812 169 L CB 1.519 43.631 42.059 0.089 0.000 1.223 169 L HN 0.798 nan 8.230 nan 0.000 0.421 170 Q N 4.049 123.953 119.800 0.174 0.000 2.333 170 Q HA 0.624 4.969 4.340 0.008 0.000 0.265 170 Q C -1.826 174.213 176.000 0.064 0.000 0.989 170 Q CA -0.737 55.157 55.803 0.150 0.000 0.842 170 Q CB 1.724 30.653 28.738 0.320 0.000 1.262 170 Q HN 0.630 nan 8.270 nan 0.000 0.451 171 V N 4.438 124.341 119.914 -0.019 0.000 2.409 171 V HA 0.239 4.363 4.120 0.008 0.000 0.291 171 V C -0.483 175.404 176.094 -0.345 0.000 1.020 171 V CA -0.726 61.432 62.300 -0.237 0.000 0.848 171 V CB 1.389 32.984 31.823 -0.379 0.000 0.990 171 V HN 0.783 nan 8.190 nan 0.000 0.430 172 H N 5.245 123.909 119.070 -0.677 0.000 2.594 172 H HA 0.411 4.971 4.556 0.007 0.000 0.304 172 H C -1.504 173.497 175.328 -0.545 0.000 1.068 172 H CA -0.560 54.986 56.048 -0.836 0.000 1.308 172 H CB 0.636 29.646 29.762 -1.253 0.000 1.409 172 H HN 0.601 nan 8.280 nan 0.000 0.460 173 Y N 3.708 123.816 120.300 -0.320 0.000 2.326 173 Y HA 0.221 4.776 4.550 0.007 0.000 0.337 173 Y C 1.091 176.774 175.900 -0.362 0.000 1.023 173 Y CA 0.182 58.155 58.100 -0.212 0.000 1.143 173 Y CB 1.826 40.284 38.460 -0.004 0.000 1.183 173 Y HN 0.800 nan 8.280 nan 0.000 0.485 174 G N 1.755 110.463 108.800 -0.153 0.000 2.672 174 G HA2 -0.039 3.925 3.960 0.008 0.000 0.200 174 G HA3 -0.039 3.925 3.960 0.008 0.000 0.200 174 G C -0.741 174.179 174.900 0.033 0.000 1.819 174 G CA -0.307 44.710 45.100 -0.139 0.000 0.902 174 G HN 0.559 nan 8.290 nan 0.000 0.512 175 D N 0.623 121.071 120.400 0.078 0.000 2.383 175 D HA 0.289 4.933 4.640 0.008 0.000 0.252 175 D C 0.943 177.333 176.300 0.150 0.000 1.166 175 D CA 0.123 54.181 54.000 0.097 0.000 0.879 175 D CB 1.043 41.893 40.800 0.084 0.000 1.164 175 D HN 0.346 nan 8.370 nan 0.000 0.462 176 I N -0.621 120.041 120.570 0.153 0.000 3.874 176 I HA 0.199 4.373 4.170 0.008 0.000 0.331 176 I C 0.929 177.165 176.117 0.199 0.000 1.489 176 I CA -0.236 61.209 61.300 0.243 0.000 1.187 176 I CB 0.408 38.498 38.000 0.150 0.000 1.150 176 I HN 0.041 nan 8.210 nan 0.000 0.412 177 S N 1.613 117.390 115.700 0.128 0.000 2.428 177 S HA 0.042 4.517 4.470 0.008 0.000 0.230 177 S C 2.152 176.796 174.600 0.074 0.000 1.014 177 S CA 1.226 59.479 58.200 0.087 0.000 0.957 177 S CB 0.025 63.260 63.200 0.059 0.000 0.784 177 S HN 0.741 nan 8.310 nan 0.000 0.499 178 A N 0.063 122.915 122.820 0.052 0.000 2.167 178 A HA 0.226 4.551 4.320 0.008 0.000 0.214 178 A C 1.145 178.709 177.584 -0.032 0.000 1.151 178 A CA 0.460 52.480 52.037 -0.028 0.000 0.735 178 A CB -0.513 18.426 19.000 -0.101 0.000 0.802 178 A HN 0.457 nan 8.150 nan 0.000 0.467 179 F N 0.516 120.506 119.950 0.068 0.000 2.731 179 F HA 0.095 4.627 4.527 0.009 0.000 0.304 179 F C 2.099 177.898 175.800 -0.001 0.000 1.133 179 F CA 0.386 58.370 58.000 -0.026 0.000 1.380 179 F CB -0.074 38.817 39.000 -0.182 0.000 1.079 179 F HN 0.377 nan 8.300 nan 0.000 0.550 180 R N 0.228 120.821 120.500 0.155 0.000 2.189 180 R HA -0.119 4.225 4.340 0.008 0.000 0.223 180 R C 1.116 177.468 176.300 0.087 0.000 1.092 180 R CA 1.731 57.891 56.100 0.099 0.000 0.989 180 R CB -0.809 29.530 30.300 0.065 0.000 0.876 180 R HN 0.257 nan 8.270 nan 0.000 0.457 181 D N 0.056 120.522 120.400 0.109 0.000 2.340 181 D HA -0.122 4.523 4.640 0.008 0.000 0.220 181 D C -0.038 176.330 176.300 0.113 0.000 1.039 181 D CA 0.015 54.071 54.000 0.093 0.000 0.866 181 D CB -0.577 40.266 40.800 0.072 0.000 0.913 181 D HN 0.504 nan 8.370 nan 0.000 0.523 182 N N 0.483 119.260 118.700 0.128 0.000 2.776 182 N HA -0.236 4.508 4.740 0.008 0.000 0.250 182 N C -0.504 175.058 175.510 0.088 0.000 1.112 182 N CA 0.367 53.469 53.050 0.087 0.000 0.733 182 N CB -1.645 36.869 38.487 0.046 0.000 1.097 182 N HN 0.684 nan 8.380 nan 0.000 0.558 183 H N -0.168 118.963 119.070 0.102 0.000 2.757 183 H HA 0.393 4.954 4.556 0.008 0.000 0.370 183 H C -0.141 175.264 175.328 0.129 0.000 1.172 183 H CA 0.062 56.144 56.048 0.057 0.000 1.426 183 H CB 0.600 30.340 29.762 -0.036 0.000 1.438 183 H HN 0.052 nan 8.280 nan 0.000 0.612 184 K N 1.655 122.109 120.400 0.090 0.000 2.211 184 K HA 0.163 4.488 4.320 0.008 0.000 0.275 184 K C -0.991 175.667 176.600 0.097 0.000 1.024 184 K CA -0.602 55.691 56.287 0.011 0.000 0.887 184 K CB 1.080 33.573 32.500 -0.011 0.000 1.084 184 K HN 0.691 nan 8.250 nan 0.000 0.463 185 D N 1.549 121.973 120.400 0.040 0.000 2.198 185 D HA 0.187 4.832 4.640 0.008 0.000 0.245 185 D C -0.650 175.660 176.300 0.018 0.000 1.079 185 D CA -0.522 53.543 54.000 0.108 0.000 0.854 185 D CB 0.792 41.736 40.800 0.239 0.000 1.148 185 D HN 0.461 nan 8.370 nan 0.000 0.456 186 c N 3.195 121.813 118.600 0.029 0.000 2.660 186 c HA 0.353 4.928 4.570 0.008 0.000 0.265 186 c C 0.276 174.355 174.090 -0.018 0.000 1.573 186 c CA -0.459 55.866 56.329 -0.007 0.000 1.751 186 c CB -1.496 41.008 42.510 -0.010 0.000 3.033 186 c HN 0.543 nan 8.230 nan 0.000 0.511 187 S N 1.150 116.846 115.700 -0.006 0.000 2.572 187 S HA 0.604 5.079 4.470 0.008 0.000 0.279 187 S C 0.727 175.273 174.600 -0.090 0.000 1.341 187 S CA 0.786 58.945 58.200 -0.068 0.000 1.043 187 S CB 1.002 64.154 63.200 -0.079 0.000 0.887 187 S HN 0.897 nan 8.310 nan 0.000 0.516 188 G N 0.487 109.207 108.800 -0.134 0.000 2.441 188 G HA2 0.440 4.405 3.960 0.008 0.000 0.225 188 G HA3 0.440 4.405 3.960 0.008 0.000 0.225 188 G C -1.859 172.961 174.900 -0.133 0.000 1.200 188 G CA -0.474 44.561 45.100 -0.109 0.000 0.947 188 G HN 0.734 nan 8.290 nan 0.000 0.484 189 V N 0.246 120.098 119.914 -0.103 0.000 2.760 189 V HA 0.710 4.835 4.120 0.008 0.000 0.309 189 V C -0.152 175.865 176.094 -0.128 0.000 1.077 189 V CA -0.632 61.589 62.300 -0.131 0.000 0.910 189 V CB 1.705 33.442 31.823 -0.142 0.000 1.008 189 V HN 0.924 nan 8.190 nan 0.000 0.424 190 S N 2.982 118.601 115.700 -0.134 0.000 2.457 190 S HA 0.691 5.166 4.470 0.008 0.000 0.289 190 S C -0.679 173.820 174.600 -0.169 0.000 1.163 190 S CA -0.395 57.728 58.200 -0.127 0.000 1.078 190 S CB 0.953 64.090 63.200 -0.104 0.000 0.987 190 S HN 0.518 nan 8.310 nan 0.000 0.482 191 V N 5.947 125.737 119.914 -0.206 0.000 2.459 191 V HA 0.354 4.479 4.120 0.008 0.000 0.295 191 V C -0.019 175.927 176.094 -0.248 0.000 1.029 191 V CA -0.830 61.282 62.300 -0.315 0.000 0.874 191 V CB 1.364 32.915 31.823 -0.453 0.000 0.985 191 V HN 0.959 nan 8.190 nan 0.000 0.438 192 H N 5.658 124.490 119.070 -0.395 0.000 2.705 192 H HA 0.471 5.032 4.556 0.007 0.000 0.291 192 H C -1.145 173.959 175.328 -0.373 0.000 1.085 192 H CA -0.919 54.925 56.048 -0.339 0.000 1.357 192 H CB 0.702 30.307 29.762 -0.261 0.000 1.419 192 H HN 0.364 nan 8.280 nan 0.000 0.462 193 L N 4.570 125.635 121.223 -0.264 0.000 2.325 193 L HA 0.317 4.661 4.340 0.008 0.000 0.278 193 L C 0.499 177.202 176.870 -0.279 0.000 1.023 193 L CA -0.226 54.368 54.840 -0.410 0.000 0.811 193 L CB 1.605 43.160 42.059 -0.841 0.000 1.249 193 L HN 0.649 nan 8.230 nan 0.000 0.431 194 T N 1.370 115.852 114.554 -0.120 0.000 2.906 194 T HA 0.443 4.798 4.350 0.008 0.000 0.295 194 T C 0.697 175.500 174.700 0.170 0.000 1.061 194 T CA -0.402 61.704 62.100 0.011 0.000 1.000 194 T CB 1.619 70.450 68.868 -0.062 0.000 1.103 194 T HN 0.619 nan 8.240 nan 0.000 0.486 195 R N 1.371 121.980 120.500 0.181 0.000 2.280 195 R HA 0.306 4.651 4.340 0.008 0.000 0.195 195 R C 0.327 176.758 176.300 0.218 0.000 0.935 195 R CA 0.090 56.326 56.100 0.228 0.000 1.033 195 R CB 0.159 30.559 30.300 0.168 0.000 0.964 195 R HN 0.438 nan 8.270 nan 0.000 0.489 196 V N 3.858 123.828 119.914 0.094 0.000 2.450 196 V HA 0.071 4.195 4.120 0.008 0.000 0.281 196 V C -2.105 173.845 176.094 -0.241 0.000 1.019 196 V CA -1.306 60.973 62.300 -0.036 0.000 1.062 196 V CB 0.526 32.303 31.823 -0.076 0.000 0.979 196 V HN 0.045 nan 8.190 nan 0.000 0.477 197 P HA 0.112 nan 4.420 nan 0.000 0.268 197 P C -0.459 176.398 177.300 -0.739 0.000 1.205 197 P CA -0.052 62.583 63.100 -0.775 0.000 0.771 197 P CB 0.405 31.943 31.700 -0.270 0.000 0.858 198 Q N 4.192 123.378 119.800 -1.024 0.000 2.230 198 Q HA 0.218 4.563 4.340 0.008 0.000 0.253 198 Q C -1.454 174.334 176.000 -0.353 0.000 0.919 198 Q CA -1.956 53.510 55.803 -0.563 0.000 0.908 198 Q CB 0.750 29.190 28.738 -0.497 0.000 1.245 198 Q HN 0.352 nan 8.270 nan 0.000 0.437 199 P HA -0.031 nan 4.420 nan 0.000 0.221 199 P C -0.031 177.176 177.300 -0.156 0.000 1.150 199 P CA 0.967 63.953 63.100 -0.191 0.000 0.800 199 P CB 0.595 32.189 31.700 -0.178 0.000 0.787 200 L N 0.040 121.158 121.223 -0.175 0.000 2.365 200 L HA 0.463 4.808 4.340 0.008 0.000 0.273 200 L C -0.118 176.720 176.870 -0.053 0.000 1.000 200 L CA -1.060 53.713 54.840 -0.112 0.000 0.819 200 L CB 2.307 44.196 42.059 -0.283 0.000 1.284 200 L HN -0.261 nan 8.230 nan 0.000 0.418 201 I N 2.134 122.751 120.570 0.079 0.000 2.433 201 I HA 0.509 4.684 4.170 0.008 0.000 0.292 201 I C 0.347 176.540 176.117 0.127 0.000 1.001 201 I CA -0.463 60.901 61.300 0.108 0.000 1.119 201 I CB 1.858 39.963 38.000 0.175 0.000 1.289 201 I HN 0.640 nan 8.210 nan 0.000 0.438 202 A N 4.535 127.307 122.820 -0.081 0.000 2.327 202 A HA 0.836 5.161 4.320 0.008 0.000 0.283 202 A C 0.333 177.773 177.584 -0.240 0.000 1.127 202 A CA -0.070 51.790 52.037 -0.295 0.000 0.810 202 A CB 0.843 19.216 19.000 -1.045 0.000 1.066 202 A HN 0.933 nan 8.150 nan 0.000 0.492 203 G N -0.363 108.157 108.800 -0.467 0.000 2.727 203 G HA2 0.590 4.555 3.960 0.008 0.000 0.289 203 G HA3 0.590 4.555 3.960 0.008 0.000 0.289 203 G C -1.391 173.041 174.900 -0.780 0.000 1.418 203 G CA -0.592 44.182 45.100 -0.544 0.000 0.818 203 G HN 0.799 nan 8.290 nan 0.000 0.486 204 M N 0.335 119.826 119.600 -0.181 0.000 2.263 204 M HA 0.600 5.085 4.480 0.008 0.000 0.295 204 M C -2.193 174.424 176.300 0.528 0.000 1.028 204 M CA -0.936 54.478 55.300 0.190 0.000 0.921 204 M CB 1.938 34.744 32.600 0.343 0.000 1.601 204 M HN 0.488 nan 8.290 nan 0.000 0.440 205 Y N 5.338 125.947 120.300 0.514 0.000 2.369 205 Y HA 0.648 5.202 4.550 0.008 0.000 0.337 205 Y C -1.731 174.335 175.900 0.276 0.000 0.961 205 Y CA -0.986 57.373 58.100 0.432 0.000 1.186 205 Y CB 0.966 39.662 38.460 0.393 0.000 1.139 205 Y HN 0.709 nan 8.280 nan 0.000 0.494 206 L N 7.252 128.588 121.223 0.189 0.000 2.272 206 L HA 0.551 4.895 4.340 0.008 0.000 0.289 206 L C -1.242 175.685 176.870 0.094 0.000 1.032 206 L CA -0.490 54.410 54.840 0.099 0.000 0.810 206 L CB 0.757 42.834 42.059 0.030 0.000 1.205 206 L HN 0.636 nan 8.230 nan 0.000 0.422 207 M N 7.861 127.532 119.600 0.118 0.000 2.149 207 M HA 0.535 5.020 4.480 0.008 0.000 0.342 207 M C -0.572 175.744 176.300 0.027 0.000 1.068 207 M CA -0.303 55.078 55.300 0.136 0.000 0.991 207 M CB 1.520 34.236 32.600 0.194 0.000 1.596 207 M HN 0.719 nan 8.290 nan 0.000 0.439 208 M N 0.825 120.448 119.600 0.038 0.000 2.378 208 M HA 0.582 5.066 4.480 0.008 0.000 0.289 208 M C -1.378 174.948 176.300 0.043 0.000 1.136 208 M CA -0.614 54.700 55.300 0.023 0.000 0.917 208 M CB 2.142 34.743 32.600 0.002 0.000 1.669 208 M HN 0.349 nan 8.290 nan 0.000 0.461 209 S N 1.694 117.425 115.700 0.051 0.000 2.565 209 S HA 0.399 4.874 4.470 0.008 0.000 0.276 209 S C 0.645 175.263 174.600 0.031 0.000 1.326 209 S CA -0.668 57.560 58.200 0.047 0.000 1.045 209 S CB 1.578 64.821 63.200 0.071 0.000 0.918 209 S HN 0.597 nan 8.310 nan 0.000 0.505 210 V N 1.234 121.161 119.914 0.021 0.000 3.371 210 V HA 0.051 4.176 4.120 0.008 0.000 0.246 210 V C 1.281 177.379 176.094 0.006 0.000 1.303 210 V CA 0.524 62.833 62.300 0.015 0.000 1.156 210 V CB 0.107 31.938 31.823 0.014 0.000 0.929 210 V HN 0.901 nan 8.190 nan 0.000 0.459 211 D N -0.545 119.855 120.400 0.000 0.000 2.398 211 D HA 0.014 4.659 4.640 0.008 0.000 0.210 211 D C 0.656 176.947 176.300 -0.015 0.000 1.094 211 D CA 0.192 54.186 54.000 -0.009 0.000 0.839 211 D CB -0.428 40.366 40.800 -0.010 0.000 0.963 211 D HN 0.291 nan 8.370 nan 0.000 0.506 212 T N 0.581 115.122 114.554 -0.022 0.000 2.908 212 T HA 0.286 4.640 4.350 0.008 0.000 0.301 212 T C 0.120 174.785 174.700 -0.059 0.000 1.019 212 T CA -0.156 61.915 62.100 -0.048 0.000 1.152 212 T CB 1.542 70.355 68.868 -0.091 0.000 0.966 212 T HN -0.072 nan 8.240 nan 0.000 0.540 213 V N 4.976 124.859 119.914 -0.053 0.000 2.487 213 V HA 0.427 4.552 4.120 0.008 0.000 0.298 213 V C -0.077 175.978 176.094 -0.065 0.000 1.028 213 V CA -0.792 61.482 62.300 -0.043 0.000 0.860 213 V CB 1.595 33.410 31.823 -0.014 0.000 0.991 213 V HN 0.786 nan 8.190 nan 0.000 0.427 214 I N 7.149 127.662 120.570 -0.095 0.000 2.388 214 I HA 0.358 4.532 4.170 0.008 0.000 0.281 214 I C -2.429 173.661 176.117 -0.045 0.000 1.046 214 I CA -1.850 59.398 61.300 -0.086 0.000 1.187 214 I CB 1.691 39.593 38.000 -0.164 0.000 1.351 214 I HN 0.413 nan 8.210 nan 0.000 0.472 215 P HA 0.127 nan 4.420 nan 0.000 0.271 215 P C -2.428 174.868 177.300 -0.006 0.000 1.218 215 P CA -1.181 61.913 63.100 -0.010 0.000 0.780 215 P CB -0.194 31.503 31.700 -0.004 0.000 0.901 216 P HA 0.017 nan 4.420 nan 0.000 0.267 216 P C 0.898 178.202 177.300 0.006 0.000 1.205 216 P CA 0.842 63.943 63.100 0.001 0.000 0.765 216 P CB 0.277 31.977 31.700 0.001 0.000 0.828 217 G N 2.209 111.015 108.800 0.011 0.000 2.253 217 G HA2 -0.291 3.674 3.960 0.008 0.000 0.251 217 G HA3 -0.291 3.674 3.960 0.008 0.000 0.251 217 G C 0.286 175.195 174.900 0.014 0.000 0.998 217 G CA 0.299 45.407 45.100 0.013 0.000 0.621 217 G HN 0.643 nan 8.290 nan 0.000 0.524 218 E N 1.066 121.275 120.200 0.014 0.000 2.585 218 E HA 0.305 4.660 4.350 0.008 0.000 0.252 218 E C 1.537 178.151 176.600 0.023 0.000 0.981 218 E CA 0.767 57.177 56.400 0.017 0.000 0.943 218 E CB 0.534 30.244 29.700 0.017 0.000 0.923 218 E HN 0.439 nan 8.360 nan 0.000 0.486 219 K N 2.732 123.144 120.400 0.019 0.000 2.026 219 K HA -0.053 4.272 4.320 0.008 0.000 0.208 219 K C -0.290 176.325 176.600 0.025 0.000 1.048 219 K CA 1.176 57.474 56.287 0.019 0.000 0.929 219 K CB 0.334 32.841 32.500 0.011 0.000 0.713 219 K HN 0.376 nan 8.250 nan 0.000 0.439 220 V N 1.341 121.271 119.914 0.027 0.000 2.623 220 V HA 0.324 4.449 4.120 0.008 0.000 0.304 220 V C -1.191 174.932 176.094 0.047 0.000 1.054 220 V CA -0.962 61.358 62.300 0.034 0.000 0.882 220 V CB 1.979 33.811 31.823 0.015 0.000 1.002 220 V HN -0.113 nan 8.190 nan 0.000 0.424 221 V N 4.053 124.020 119.914 0.087 0.000 2.577 221 V HA 0.468 4.592 4.120 0.008 0.000 0.303 221 V C -0.380 175.800 176.094 0.144 0.000 1.042 221 V CA -0.844 61.519 62.300 0.105 0.000 0.872 221 V CB 2.083 33.976 31.823 0.116 0.000 0.998 221 V HN 0.952 nan 8.190 nan 0.000 0.423 222 N N 2.403 121.150 118.700 0.079 0.000 2.421 222 N HA 0.707 5.451 4.740 0.008 0.000 0.285 222 N C -0.379 175.168 175.510 0.062 0.000 1.027 222 N CA -0.384 52.694 53.050 0.046 0.000 0.918 222 N CB 1.839 40.316 38.487 -0.016 0.000 1.152 222 N HN 0.876 nan 8.380 nan 0.000 0.485 223 A N 2.023 124.899 122.820 0.092 0.000 2.273 223 A HA 0.333 4.658 4.320 0.008 0.000 0.320 223 A C -1.092 176.468 177.584 -0.040 0.000 1.358 223 A CA -0.754 51.331 52.037 0.079 0.000 0.910 223 A CB 0.313 19.475 19.000 0.270 0.000 1.159 223 A HN 0.555 nan 8.150 nan 0.000 0.526 224 D N 1.856 122.148 120.400 -0.180 0.000 2.168 224 D HA 0.633 5.278 4.640 0.008 0.000 0.246 224 D C -0.381 175.798 176.300 -0.201 0.000 1.050 224 D CA 0.291 54.042 54.000 -0.414 0.000 0.857 224 D CB 1.681 41.829 40.800 -1.086 0.000 1.169 224 D HN 0.447 nan 8.370 nan 0.000 0.453 225 I N 0.851 121.425 120.570 0.005 0.000 2.582 225 I HA 0.415 4.590 4.170 0.008 0.000 0.292 225 I C -0.470 175.828 176.117 0.301 0.000 1.066 225 I CA -0.725 60.654 61.300 0.133 0.000 1.053 225 I CB 2.022 40.104 38.000 0.137 0.000 1.241 225 I HN 0.291 nan 8.210 nan 0.000 0.421 226 S N 4.040 119.885 115.700 0.242 0.000 2.543 226 S HA 0.746 5.221 4.470 0.008 0.000 0.273 226 S C -1.250 173.437 174.600 0.145 0.000 1.152 226 S CA -0.653 57.686 58.200 0.231 0.000 0.910 226 S CB 1.557 64.952 63.200 0.325 0.000 1.105 226 S HN 0.675 nan 8.310 nan 0.000 0.465 227 c N 2.058 120.727 118.600 0.116 0.000 2.888 227 c HA 0.690 5.265 4.570 0.008 0.000 0.308 227 c C -0.279 173.843 174.090 0.053 0.000 1.213 227 c CA -0.567 55.823 56.329 0.102 0.000 1.461 227 c CB 1.821 44.438 42.510 0.180 0.000 1.934 227 c HN 1.069 nan 8.230 nan 0.000 0.474 228 Q N 1.273 121.083 119.800 0.017 0.000 2.313 228 Q HA 0.262 4.607 4.340 0.008 0.000 0.266 228 Q C -1.194 174.790 176.000 -0.027 0.000 0.989 228 Q CA 0.299 56.085 55.803 -0.029 0.000 0.890 228 Q CB 0.370 29.070 28.738 -0.064 0.000 1.200 228 Q HN 0.665 nan 8.270 nan 0.000 0.396 229 Y N 3.708 123.897 120.300 -0.185 0.000 2.336 229 Y HA 0.255 4.809 4.550 0.008 0.000 0.335 229 Y C -0.220 175.400 175.900 -0.467 0.000 1.046 229 Y CA 0.232 58.200 58.100 -0.220 0.000 1.198 229 Y CB 0.842 39.173 38.460 -0.215 0.000 1.182 229 Y HN 0.729 nan 8.280 nan 0.000 0.502 230 K N 5.852 125.693 120.400 -0.931 0.000 2.676 230 K HA 0.210 4.535 4.320 0.008 0.000 0.205 230 K C -0.640 175.418 176.600 -0.904 0.000 1.084 230 K CA -0.180 55.352 56.287 -1.257 0.000 1.057 230 K CB 0.473 32.480 32.500 -0.822 0.000 0.791 230 K HN 0.575 nan 8.250 nan 0.000 0.484 231 M N -0.327 118.724 119.600 -0.914 0.000 2.799 231 M HA 0.325 4.809 4.480 0.008 0.000 0.274 231 M C 0.292 176.575 176.300 -0.029 0.000 1.137 231 M CA -0.946 54.122 55.300 -0.387 0.000 0.897 231 M CB -0.054 32.307 32.600 -0.399 0.000 1.567 231 M HN -0.102 nan 8.290 nan 0.000 0.536 232 Y N 0.615 120.955 120.300 0.068 0.000 2.385 232 Y HA 0.137 4.691 4.550 0.008 0.000 0.346 232 Y C -1.609 174.404 175.900 0.189 0.000 1.270 232 Y CA -0.881 57.263 58.100 0.073 0.000 1.472 232 Y CB -0.510 37.927 38.460 -0.039 0.000 1.354 232 Y HN 0.330 nan 8.280 nan 0.000 0.611 233 P HA -0.013 nan 4.420 nan 0.000 0.265 233 P C -0.725 176.640 177.300 0.108 0.000 1.193 233 P CA 0.318 63.505 63.100 0.145 0.000 0.765 233 P CB 0.176 31.940 31.700 0.108 0.000 0.823 234 M N 1.949 121.478 119.600 -0.120 0.000 2.578 234 M HA 0.562 5.047 4.480 0.008 0.000 0.321 234 M C -1.048 175.070 176.300 -0.304 0.000 1.182 234 M CA -0.445 54.753 55.300 -0.169 0.000 0.965 234 M CB 1.919 34.257 32.600 -0.438 0.000 1.694 234 M HN 0.190 nan 8.290 nan 0.000 0.461 235 H N 1.155 120.043 119.070 -0.303 0.000 2.587 235 H HA 0.514 5.075 4.556 0.008 0.000 0.325 235 H C -1.003 174.197 175.328 -0.214 0.000 1.012 235 H CA -0.387 55.416 56.048 -0.408 0.000 1.213 235 H CB 1.658 30.918 29.762 -0.837 0.000 1.431 235 H HN 0.570 nan 8.280 nan 0.000 0.492 236 V N 5.964 125.852 119.914 -0.044 0.000 2.508 236 V HA -0.041 4.084 4.120 0.008 0.000 0.281 236 V C 0.597 176.777 176.094 0.143 0.000 1.041 236 V CA 0.406 62.729 62.300 0.037 0.000 1.016 236 V CB -0.424 31.381 31.823 -0.030 0.000 0.984 236 V HN 0.838 nan 8.190 nan 0.000 0.478 237 F N 2.267 122.298 119.950 0.136 0.000 2.752 237 F HA 0.857 5.388 4.527 0.007 0.000 0.310 237 F C 0.504 176.425 175.800 0.202 0.000 1.097 237 F CA 0.058 58.160 58.000 0.170 0.000 1.238 237 F CB 0.193 39.324 39.000 0.217 0.000 1.061 237 F HN 0.473 nan 8.300 nan 0.000 0.591 238 A N 0.478 123.189 122.820 -0.181 0.000 2.609 238 A HA 0.729 5.054 4.320 0.008 0.000 0.291 238 A C -1.981 175.767 177.584 0.273 0.000 1.096 238 A CA -0.586 51.489 52.037 0.063 0.000 0.684 238 A CB 1.079 20.061 19.000 -0.030 0.000 1.282 238 A HN 0.591 nan 8.150 nan 0.000 0.412 239 Y N -0.780 119.703 120.300 0.304 0.000 2.571 239 Y HA 0.865 5.419 4.550 0.008 0.000 0.341 239 Y C -0.852 175.152 175.900 0.173 0.000 1.076 239 Y CA -0.940 57.342 58.100 0.302 0.000 1.029 239 Y CB 1.399 39.953 38.460 0.156 0.000 1.308 239 Y HN 0.898 nan 8.280 nan 0.000 0.461 240 R N 2.749 123.232 120.500 -0.028 0.000 2.621 240 R HA 0.743 5.088 4.340 0.008 0.000 0.284 240 R C -1.764 174.607 176.300 0.118 0.000 0.998 240 R CA -0.978 54.919 56.100 -0.339 0.000 0.895 240 R CB 2.339 31.899 30.300 -1.232 0.000 1.195 240 R HN 0.986 nan 8.270 nan 0.000 0.450 241 V N 0.803 120.797 119.914 0.134 0.000 2.630 241 V HA 0.641 4.765 4.120 0.008 0.000 0.305 241 V C -1.183 175.046 176.094 0.224 0.000 1.046 241 V CA -0.560 61.858 62.300 0.197 0.000 0.934 241 V CB 1.495 33.413 31.823 0.158 0.000 1.003 241 V HN 0.960 nan 8.190 nan 0.000 0.451 242 H N 1.394 120.551 119.070 0.145 0.000 2.877 242 H HA 0.769 5.330 4.556 0.008 0.000 0.347 242 H C -0.766 174.640 175.328 0.131 0.000 1.042 242 H CA 0.268 56.410 56.048 0.156 0.000 1.276 242 H CB 2.059 31.977 29.762 0.260 0.000 1.681 242 H HN 1.046 nan 8.280 nan 0.000 0.521 243 T N 3.139 117.427 114.554 -0.443 0.000 2.843 243 T HA 0.307 4.662 4.350 0.008 0.000 0.302 243 T C -0.573 174.016 174.700 -0.185 0.000 1.232 243 T CA -0.660 61.275 62.100 -0.275 0.000 1.009 243 T CB 1.118 69.941 68.868 -0.075 0.000 1.254 243 T HN 0.742 nan 8.240 nan 0.000 0.504 244 H N -0.413 118.593 119.070 -0.106 0.000 2.816 244 H HA 0.278 4.838 4.556 0.008 0.000 0.250 244 H C 0.860 176.235 175.328 0.079 0.000 1.562 244 H CA -0.550 55.491 56.048 -0.012 0.000 1.630 244 H CB 0.349 30.115 29.762 0.006 0.000 1.618 244 H HN 0.704 nan 8.280 nan 0.000 0.912 245 H N -0.031 119.138 119.070 0.165 0.000 2.489 245 H HA -0.013 4.547 4.556 0.008 0.000 0.293 245 H C 1.544 176.936 175.328 0.106 0.000 1.066 245 H CA 1.071 57.179 56.048 0.101 0.000 1.305 245 H CB -0.125 29.678 29.762 0.068 0.000 1.386 245 H HN 0.304 nan 8.280 nan 0.000 0.551 246 L N -0.632 120.688 121.223 0.161 0.000 2.509 246 L HA 0.183 4.527 4.340 0.008 0.000 0.222 246 L C 1.328 178.333 176.870 0.224 0.000 1.123 246 L CA 0.075 55.014 54.840 0.165 0.000 0.856 246 L CB -0.066 42.104 42.059 0.184 0.000 0.985 246 L HN 0.245 nan 8.230 nan 0.000 0.456 247 G N -0.100 108.807 108.800 0.178 0.000 2.398 247 G HA2 0.127 4.091 3.960 0.008 0.000 0.246 247 G HA3 0.127 4.091 3.960 0.008 0.000 0.246 247 G C 0.593 175.415 174.900 -0.129 0.000 1.289 247 G CA -0.250 44.803 45.100 -0.079 0.000 0.869 247 G HN -0.014 nan 8.290 nan 0.000 0.543 248 K N 0.727 121.012 120.400 -0.192 0.000 2.286 248 K HA 0.227 4.551 4.320 0.008 0.000 0.203 248 K C 0.255 176.778 176.600 -0.128 0.000 1.078 248 K CA 0.257 56.465 56.287 -0.131 0.000 0.957 248 K CB 0.745 33.184 32.500 -0.102 0.000 1.018 248 K HN 0.367 nan 8.250 nan 0.000 0.484 249 V N 1.060 120.874 119.914 -0.167 0.000 2.969 249 V HA 0.394 4.519 4.120 0.008 0.000 0.304 249 V C -1.896 174.109 176.094 -0.148 0.000 1.192 249 V CA -0.791 61.434 62.300 -0.125 0.000 0.962 249 V CB 2.337 34.109 31.823 -0.085 0.000 1.045 249 V HN -0.141 nan 8.190 nan 0.000 0.428 250 V N 5.053 124.910 119.914 -0.096 0.000 2.531 250 V HA 0.774 4.898 4.120 0.008 0.000 0.301 250 V C -0.213 175.851 176.094 -0.050 0.000 1.034 250 V CA -0.296 61.962 62.300 -0.071 0.000 0.865 250 V CB 2.076 33.876 31.823 -0.039 0.000 0.995 250 V HN 0.961 nan 8.190 nan 0.000 0.424 251 S N 2.325 118.007 115.700 -0.029 0.000 2.536 251 S HA 0.864 5.339 4.470 0.008 0.000 0.287 251 S C 0.035 174.585 174.600 -0.083 0.000 1.101 251 S CA -0.645 57.494 58.200 -0.101 0.000 0.950 251 S CB 2.087 65.289 63.200 0.003 0.000 1.056 251 S HN 1.114 nan 8.310 nan 0.000 0.481 252 G N 1.064 109.678 108.800 -0.311 0.000 2.495 252 G HA2 0.721 4.685 3.960 0.008 0.000 0.318 252 G HA3 0.721 4.685 3.960 0.008 0.000 0.318 252 G C -1.932 172.711 174.900 -0.428 0.000 1.257 252 G CA -0.485 44.496 45.100 -0.198 0.000 0.962 252 G HN 0.525 nan 8.290 nan 0.000 0.483 253 Y N -0.187 120.109 120.300 -0.007 0.000 2.534 253 Y HA 0.550 5.105 4.550 0.008 0.000 0.345 253 Y C 0.261 176.066 175.900 -0.159 0.000 1.031 253 Y CA -1.055 57.034 58.100 -0.018 0.000 1.022 253 Y CB 2.461 41.029 38.460 0.179 0.000 1.292 253 Y HN 0.542 nan 8.280 nan 0.000 0.459 254 R N 2.134 122.617 120.500 -0.028 0.000 2.265 254 R HA 0.693 5.038 4.340 0.008 0.000 0.319 254 R C -1.892 174.263 176.300 -0.241 0.000 1.006 254 R CA -0.455 55.539 56.100 -0.177 0.000 0.880 254 R CB 0.786 30.964 30.300 -0.204 0.000 1.077 254 R HN 0.562 nan 8.270 nan 0.000 0.454 255 V N 5.710 125.384 119.914 -0.401 0.000 2.384 255 V HA 0.484 4.609 4.120 0.008 0.000 0.287 255 V C -0.067 175.816 176.094 -0.351 0.000 1.020 255 V CA -0.706 61.258 62.300 -0.560 0.000 0.850 255 V CB 1.304 32.543 31.823 -0.974 0.000 0.987 255 V HN 0.743 nan 8.190 nan 0.000 0.436 256 R N 4.253 124.595 120.500 -0.263 0.000 2.514 256 R HA 0.365 4.709 4.340 0.008 0.000 0.296 256 R C -0.115 176.108 176.300 -0.128 0.000 1.012 256 R CA -0.503 55.497 56.100 -0.167 0.000 0.897 256 R CB 0.869 31.094 30.300 -0.126 0.000 1.184 256 R HN 0.797 nan 8.270 nan 0.000 0.440 257 N N 2.899 121.537 118.700 -0.104 0.000 2.721 257 N HA -0.230 4.515 4.740 0.008 0.000 0.249 257 N C 0.607 176.075 175.510 -0.071 0.000 1.072 257 N CA 1.713 54.721 53.050 -0.071 0.000 0.710 257 N CB -0.936 37.524 38.487 -0.045 0.000 0.993 257 N HN 1.110 nan 8.380 nan 0.000 0.547 258 G N -1.586 107.143 108.800 -0.119 0.000 2.199 258 G HA2 -0.326 3.639 3.960 0.008 0.000 0.254 258 G HA3 -0.326 3.639 3.960 0.008 0.000 0.254 258 G C -0.154 174.707 174.900 -0.065 0.000 0.982 258 G CA 0.433 45.475 45.100 -0.096 0.000 0.632 258 G HN 0.420 nan 8.290 nan 0.000 0.529 259 Q N -0.443 119.309 119.800 -0.081 0.000 2.256 259 Q HA 0.507 4.852 4.340 0.008 0.000 0.254 259 Q C -0.604 175.369 176.000 -0.046 0.000 0.916 259 Q CA -0.386 55.427 55.803 0.017 0.000 0.932 259 Q CB 0.871 29.619 28.738 0.016 0.000 1.207 259 Q HN 0.416 nan 8.270 nan 0.000 0.426 260 W N 1.547 122.791 121.300 -0.093 0.000 2.335 260 W HA 0.319 4.983 4.660 0.008 0.000 0.307 260 W C -0.006 176.541 176.519 0.047 0.000 1.117 260 W CA -0.305 56.983 57.345 -0.095 0.000 1.228 260 W CB 1.181 30.460 29.460 -0.301 0.000 1.240 260 W HN 0.224 nan 8.180 nan 0.000 0.468 261 T N 4.902 119.621 114.554 0.275 0.000 2.770 261 T HA 0.316 4.671 4.350 0.008 0.000 0.283 261 T C -0.658 174.217 174.700 0.291 0.000 0.988 261 T CA -0.680 61.568 62.100 0.248 0.000 0.957 261 T CB 0.791 69.725 68.868 0.109 0.000 0.930 261 T HN 0.206 nan 8.240 nan 0.000 0.443 262 L N 4.746 126.129 121.223 0.267 0.000 2.410 262 L HA 0.344 4.689 4.340 0.008 0.000 0.273 262 L C 0.680 177.510 176.870 -0.067 0.000 1.144 262 L CA 0.540 55.366 54.840 -0.022 0.000 0.863 262 L CB 0.033 42.073 42.059 -0.031 0.000 1.140 262 L HN 0.732 nan 8.230 nan 0.000 0.463 263 I N 3.224 123.625 120.570 -0.282 0.000 2.685 263 I HA 0.324 4.499 4.170 0.008 0.000 0.251 263 I C 1.002 176.858 176.117 -0.435 0.000 1.102 263 I CA 0.604 61.741 61.300 -0.271 0.000 1.442 263 I CB 0.031 37.878 38.000 -0.255 0.000 1.194 263 I HN 0.747 nan 8.210 nan 0.000 0.448 264 G N 0.677 109.063 108.800 -0.691 0.000 2.702 264 G HA2 0.609 4.574 3.960 0.008 0.000 0.296 264 G HA3 0.609 4.574 3.960 0.008 0.000 0.296 264 G C -1.574 172.870 174.900 -0.760 0.000 1.463 264 G CA -0.519 43.844 45.100 -1.228 0.000 0.890 264 G HN 0.015 nan 8.290 nan 0.000 0.534 265 R N 0.629 120.840 120.500 -0.481 0.000 2.522 265 R HA 0.659 5.003 4.340 0.008 0.000 0.283 265 R C -1.704 174.561 176.300 -0.059 0.000 1.074 265 R CA -0.673 55.299 56.100 -0.213 0.000 0.925 265 R CB 2.158 32.352 30.300 -0.177 0.000 1.205 265 R HN 0.604 nan 8.270 nan 0.000 0.436 266 Q N 2.267 122.056 119.800 -0.019 0.000 2.426 266 Q HA 0.265 4.610 4.340 0.008 0.000 0.278 266 Q C -1.844 174.133 176.000 -0.038 0.000 1.007 266 Q CA -0.782 55.011 55.803 -0.017 0.000 0.850 266 Q CB 1.687 30.465 28.738 0.066 0.000 1.427 266 Q HN 0.584 nan 8.270 nan 0.000 0.391 267 N N 3.810 122.473 118.700 -0.061 0.000 2.420 267 N HA 0.207 4.952 4.740 0.008 0.000 0.262 267 N C -1.886 173.606 175.510 -0.030 0.000 1.144 267 N CA -1.535 51.483 53.050 -0.053 0.000 0.952 267 N CB 1.102 39.557 38.487 -0.053 0.000 1.081 267 N HN 0.451 nan 8.380 nan 0.000 0.480 268 P HA -0.039 nan 4.420 nan 0.000 0.237 268 P C 0.288 177.600 177.300 0.020 0.000 1.178 268 P CA 0.721 63.823 63.100 0.003 0.000 0.766 268 P CB 0.568 32.252 31.700 -0.026 0.000 0.876 269 Q N -0.862 118.940 119.800 0.003 0.000 2.424 269 Q HA 0.107 4.452 4.340 0.008 0.000 0.204 269 Q C 0.758 176.787 176.000 0.048 0.000 0.933 269 Q CA 0.132 55.950 55.803 0.025 0.000 0.929 269 Q CB -0.330 28.401 28.738 -0.012 0.000 1.037 269 Q HN 0.275 nan 8.270 nan 0.000 0.511 270 L N 1.689 122.931 121.223 0.032 0.000 2.453 270 L HA 0.254 4.599 4.340 0.008 0.000 0.261 270 L C -2.014 174.901 176.870 0.074 0.000 1.179 270 L CA -2.110 52.756 54.840 0.043 0.000 0.813 270 L CB -0.414 41.649 42.059 0.007 0.000 1.110 270 L HN -0.111 nan 8.230 nan 0.000 0.466 271 P HA -0.028 nan 4.420 nan 0.000 0.260 271 P C -0.965 176.345 177.300 0.015 0.000 1.172 271 P CA 0.293 63.399 63.100 0.010 0.000 0.760 271 P CB 0.090 31.739 31.700 -0.086 0.000 0.773 272 Q N 1.894 121.655 119.800 -0.065 0.000 3.207 272 Q HA 0.393 4.737 4.340 0.008 0.000 0.335 272 Q C 0.344 176.150 176.000 -0.323 0.000 1.374 272 Q CA -0.486 55.252 55.803 -0.109 0.000 1.023 272 Q CB 0.208 28.904 28.738 -0.070 0.000 1.576 272 Q HN 0.479 nan 8.270 nan 0.000 0.515 273 A N 0.504 123.050 122.820 -0.456 0.000 2.272 273 A HA 0.445 4.770 4.320 0.008 0.000 0.275 273 A C -0.566 176.569 177.584 -0.748 0.000 1.096 273 A CA -0.452 51.180 52.037 -0.676 0.000 0.822 273 A CB 0.377 18.842 19.000 -0.891 0.000 1.088 273 A HN 0.459 nan 8.150 nan 0.000 0.495 274 F N 0.612 120.230 119.950 -0.553 0.000 2.471 274 F HA 0.333 4.865 4.527 0.007 0.000 0.365 274 F C -0.308 175.164 175.800 -0.547 0.000 1.095 274 F CA 1.036 58.775 58.000 -0.435 0.000 1.174 274 F CB 0.185 39.020 39.000 -0.274 0.000 1.105 274 F HN 0.364 nan 8.300 nan 0.000 0.535 275 Y N 4.752 124.863 120.300 -0.315 0.000 2.334 275 Y HA 0.354 4.909 4.550 0.008 0.000 0.328 275 Y C -1.928 173.898 175.900 -0.124 0.000 1.130 275 Y CA -2.812 55.105 58.100 -0.305 0.000 1.163 275 Y CB 0.674 38.809 38.460 -0.541 0.000 1.207 275 Y HN 0.382 nan 8.280 nan 0.000 0.471 276 P HA 0.044 nan 4.420 nan 0.000 0.271 276 P C -0.563 176.935 177.300 0.331 0.000 1.218 276 P CA -0.095 63.157 63.100 0.253 0.000 0.780 276 P CB 1.186 33.017 31.700 0.218 0.000 0.901 277 V N 3.928 124.042 119.914 0.335 0.000 2.614 277 V HA -0.058 4.066 4.120 0.008 0.000 0.291 277 V C 2.168 178.420 176.094 0.264 0.000 1.049 277 V CA 0.234 62.721 62.300 0.312 0.000 1.038 277 V CB 0.120 32.075 31.823 0.220 0.000 0.980 277 V HN 0.700 nan 8.190 nan 0.000 0.481 278 E N 4.467 124.826 120.200 0.265 0.000 2.097 278 E HA -0.198 4.157 4.350 0.008 0.000 0.196 278 E C 0.441 177.211 176.600 0.283 0.000 1.000 278 E CA 1.706 58.245 56.400 0.231 0.000 0.804 278 E CB -0.177 29.618 29.700 0.160 0.000 0.740 278 E HN 0.973 nan 8.360 nan 0.000 0.454 279 H N -1.351 117.770 119.070 0.085 0.000 2.782 279 H HA 0.496 5.057 4.556 0.008 0.000 0.347 279 H C -2.937 172.451 175.328 0.100 0.000 1.038 279 H CA -3.312 52.786 56.048 0.084 0.000 1.255 279 H CB 1.653 31.450 29.762 0.058 0.000 1.623 279 H HN -0.219 nan 8.280 nan 0.000 0.525 280 P HA -0.039 nan 4.420 nan 0.000 0.262 280 P C -0.644 176.608 177.300 -0.081 0.000 1.182 280 P CA -0.152 62.990 63.100 0.069 0.000 0.761 280 P CB 0.782 32.589 31.700 0.178 0.000 0.795 281 V N 4.231 124.051 119.914 -0.155 0.000 2.483 281 V HA 0.217 4.342 4.120 0.008 0.000 0.297 281 V C 0.068 175.967 176.094 -0.325 0.000 1.027 281 V CA -0.728 61.407 62.300 -0.275 0.000 0.855 281 V CB 1.777 33.383 31.823 -0.362 0.000 0.995 281 V HN 0.592 nan 8.190 nan 0.000 0.424 282 D N 4.486 124.627 120.400 -0.432 0.000 2.304 282 D HA 0.389 5.034 4.640 0.008 0.000 0.247 282 D C -0.643 175.368 176.300 -0.481 0.000 1.089 282 D CA -0.250 53.339 54.000 -0.684 0.000 0.910 282 D CB 2.424 42.783 40.800 -0.735 0.000 1.199 282 D HN 0.217 nan 8.370 nan 0.000 0.426 283 V N 1.712 121.291 119.914 -0.559 0.000 2.487 283 V HA 0.424 4.548 4.120 0.008 0.000 0.298 283 V C 0.155 175.855 176.094 -0.656 0.000 1.028 283 V CA -0.466 61.445 62.300 -0.647 0.000 0.860 283 V CB 1.714 32.997 31.823 -0.899 0.000 0.991 283 V HN 0.743 nan 8.190 nan 0.000 0.427 284 T N 3.434 117.761 114.554 -0.379 0.000 2.916 284 T HA 0.493 4.848 4.350 0.008 0.000 0.292 284 T C -0.530 174.272 174.700 0.170 0.000 1.055 284 T CA -0.503 61.562 62.100 -0.058 0.000 1.009 284 T CB 1.542 70.386 68.868 -0.040 0.000 1.118 284 T HN 0.367 nan 8.240 nan 0.000 0.497 285 F N 2.396 122.424 119.950 0.129 0.000 2.548 285 F HA 0.298 4.830 4.527 0.008 0.000 0.403 285 F C 1.488 177.295 175.800 0.011 0.000 1.004 285 F CA 1.910 59.950 58.000 0.065 0.000 1.177 285 F CB -0.427 38.535 39.000 -0.063 0.000 0.974 285 F HN 0.882 nan 8.300 nan 0.000 0.541 286 G N 3.093 111.971 108.800 0.131 0.000 2.238 286 G HA2 -0.228 3.737 3.960 0.008 0.000 0.217 286 G HA3 -0.228 3.737 3.960 0.008 0.000 0.217 286 G C -0.014 174.882 174.900 -0.006 0.000 0.996 286 G CA -0.104 45.053 45.100 0.095 0.000 0.632 286 G HN 0.576 nan 8.290 nan 0.000 0.503 287 D N 0.566 120.949 120.400 -0.028 0.000 2.357 287 D HA 0.547 5.191 4.640 0.008 0.000 0.242 287 D C 0.778 177.010 176.300 -0.113 0.000 1.153 287 D CA 0.261 54.196 54.000 -0.108 0.000 0.918 287 D CB 1.050 41.741 40.800 -0.182 0.000 1.181 287 D HN 0.365 nan 8.370 nan 0.000 0.435 288 I N 1.159 121.621 120.570 -0.180 0.000 2.404 288 I HA 0.233 4.408 4.170 0.008 0.000 0.293 288 I C -0.202 175.778 176.117 -0.228 0.000 0.992 288 I CA -0.742 60.450 61.300 -0.180 0.000 1.149 288 I CB 1.303 39.173 38.000 -0.217 0.000 1.315 288 I HN -0.006 nan 8.210 nan 0.000 0.446 289 L N 5.929 127.051 121.223 -0.168 0.000 2.289 289 L HA 0.726 5.071 4.340 0.008 0.000 0.285 289 L C 0.052 176.882 176.870 -0.067 0.000 1.049 289 L CA -0.243 54.491 54.840 -0.177 0.000 0.804 289 L CB 1.373 43.266 42.059 -0.277 0.000 1.195 289 L HN 0.701 nan 8.230 nan 0.000 0.428 290 A N 3.145 125.943 122.820 -0.037 0.000 2.393 290 A HA 0.943 5.268 4.320 0.008 0.000 0.306 290 A C -0.948 176.825 177.584 0.316 0.000 1.050 290 A CA -0.415 51.697 52.037 0.125 0.000 0.724 290 A CB 1.769 20.632 19.000 -0.228 0.000 1.248 290 A HN 0.735 nan 8.150 nan 0.000 0.424 291 A N 1.675 124.761 122.820 0.443 0.000 2.475 291 A HA 0.878 5.203 4.320 0.008 0.000 0.301 291 A C -0.504 177.315 177.584 0.393 0.000 1.059 291 A CA -0.635 51.614 52.037 0.353 0.000 0.710 291 A CB 1.385 20.502 19.000 0.195 0.000 1.288 291 A HN 1.051 nan 8.150 nan 0.000 0.408 292 R N 1.370 122.045 120.500 0.291 0.000 2.532 292 R HA 0.590 4.934 4.340 0.008 0.000 0.297 292 R C -1.711 174.602 176.300 0.022 0.000 0.984 292 R CA -0.297 55.903 56.100 0.167 0.000 0.884 292 R CB 1.283 31.722 30.300 0.231 0.000 1.182 292 R HN 0.772 nan 8.270 nan 0.000 0.442 293 c N 4.194 122.749 118.600 -0.075 0.000 2.319 293 c HA 0.485 5.060 4.570 0.008 0.000 0.335 293 c C 0.001 173.848 174.090 -0.405 0.000 1.274 293 c CA -0.713 55.432 56.329 -0.307 0.000 1.806 293 c CB 0.976 43.206 42.510 -0.466 0.000 2.329 293 c HN 0.507 nan 8.230 nan 0.000 0.524 294 V N 4.342 123.998 119.914 -0.429 0.000 2.370 294 V HA 0.486 4.611 4.120 0.008 0.000 0.279 294 V C -0.328 175.487 176.094 -0.465 0.000 1.029 294 V CA -0.032 62.084 62.300 -0.308 0.000 0.870 294 V CB 0.501 32.235 31.823 -0.149 0.000 0.984 294 V HN 0.682 nan 8.190 nan 0.000 0.451 295 F N 1.938 121.870 119.950 -0.030 0.000 2.575 295 F HA 0.722 5.253 4.527 0.008 0.000 0.330 295 F C 0.528 176.311 175.800 -0.028 0.000 1.056 295 F CA -0.594 57.386 58.000 -0.034 0.000 0.964 295 F CB 2.158 41.136 39.000 -0.037 0.000 1.258 295 F HN 0.395 nan 8.300 nan 0.000 0.484 296 T N -0.853 113.820 114.554 0.199 0.000 2.916 296 T HA 0.556 4.911 4.350 0.008 0.000 0.292 296 T C 0.545 175.298 174.700 0.089 0.000 1.055 296 T CA -0.261 61.903 62.100 0.106 0.000 1.009 296 T CB 1.486 70.387 68.868 0.056 0.000 1.118 296 T HN 0.748 nan 8.240 nan 0.000 0.497 297 G N 1.402 110.233 108.800 0.052 0.000 3.126 297 G HA2 0.183 4.147 3.960 0.008 0.000 0.224 297 G HA3 0.183 4.147 3.960 0.008 0.000 0.224 297 G C 0.312 175.231 174.900 0.032 0.000 1.142 297 G CA -0.301 44.816 45.100 0.030 0.000 0.759 297 G HN 0.859 nan 8.290 nan 0.000 0.550 298 E N -0.069 120.154 120.200 0.037 0.000 2.414 298 E HA 0.379 4.733 4.350 0.008 0.000 0.263 298 E C 1.066 177.694 176.600 0.046 0.000 1.000 298 E CA 0.068 56.489 56.400 0.035 0.000 0.914 298 E CB 0.594 30.313 29.700 0.031 0.000 0.948 298 E HN 0.326 nan 8.360 nan 0.000 0.444 299 G N 3.071 111.894 108.800 0.039 0.000 2.176 299 G HA2 -0.236 3.729 3.960 0.008 0.000 0.253 299 G HA3 -0.236 3.729 3.960 0.008 0.000 0.253 299 G C -0.007 174.913 174.900 0.033 0.000 0.979 299 G CA -0.037 45.089 45.100 0.043 0.000 0.641 299 G HN 0.497 nan 8.290 nan 0.000 0.530 300 R N -0.086 120.430 120.500 0.027 0.000 2.514 300 R HA 0.630 4.975 4.340 0.008 0.000 0.301 300 R C 0.830 177.135 176.300 0.008 0.000 0.962 300 R CA 0.072 56.181 56.100 0.015 0.000 0.882 300 R CB 1.351 31.657 30.300 0.010 0.000 1.143 300 R HN 0.133 nan 8.270 nan 0.000 0.452 301 T N 0.706 115.262 114.554 0.003 0.000 3.051 301 T HA 0.100 4.455 4.350 0.008 0.000 0.255 301 T C -0.016 174.685 174.700 0.001 0.000 1.085 301 T CA 1.053 63.155 62.100 0.002 0.000 1.109 301 T CB 0.441 69.310 68.868 0.001 0.000 0.921 301 T HN 0.527 nan 8.240 nan 0.000 0.488 302 E N 0.070 120.269 120.200 -0.001 0.000 2.378 302 E HA 0.695 5.050 4.350 0.008 0.000 0.265 302 E C -0.862 175.735 176.600 -0.004 0.000 0.932 302 E CA -1.065 55.335 56.400 0.000 0.000 0.795 302 E CB 1.922 31.624 29.700 0.003 0.000 1.296 302 E HN 0.264 nan 8.360 nan 0.000 0.438 303 A N 0.741 123.562 122.820 0.002 0.000 2.466 303 A HA 0.331 4.656 4.320 0.008 0.000 0.238 303 A C -0.255 177.319 177.584 -0.017 0.000 1.074 303 A CA 0.180 52.215 52.037 -0.002 0.000 0.774 303 A CB 0.215 19.224 19.000 0.014 0.000 1.015 303 A HN 0.441 nan 8.150 nan 0.000 0.498 304 T N 1.986 116.504 114.554 -0.061 0.000 2.809 304 T HA 0.589 4.943 4.350 0.008 0.000 0.284 304 T C -0.370 174.234 174.700 -0.159 0.000 0.992 304 T CA -0.289 61.720 62.100 -0.152 0.000 0.957 304 T CB 0.827 69.593 68.868 -0.171 0.000 0.942 304 T HN 0.918 nan 8.240 nan 0.000 0.439 305 H N 1.055 120.057 119.070 -0.115 0.000 2.713 305 H HA 0.709 5.269 4.556 0.007 0.000 0.340 305 H C -0.291 174.955 175.328 -0.136 0.000 1.271 305 H CA -1.467 54.507 56.048 -0.123 0.000 1.306 305 H CB 0.497 30.213 29.762 -0.077 0.000 1.839 305 H HN 0.287 nan 8.280 nan 0.000 0.627 306 I N 1.253 121.863 120.570 0.067 0.000 2.556 306 I HA 0.440 4.614 4.170 0.008 0.000 0.284 306 I C 0.976 177.167 176.117 0.124 0.000 1.114 306 I CA 0.894 62.199 61.300 0.008 0.000 1.418 306 I CB 0.053 38.059 38.000 0.010 0.000 1.394 306 I HN 0.956 nan 8.210 nan 0.000 0.552 307 G N 3.538 112.350 108.800 0.020 0.000 2.441 307 G HA2 0.414 4.378 3.960 0.008 0.000 0.294 307 G HA3 0.414 4.378 3.960 0.008 0.000 0.294 307 G C 0.235 175.195 174.900 0.100 0.000 1.393 307 G CA -0.128 45.017 45.100 0.074 0.000 0.796 307 G HN 0.640 nan 8.290 nan 0.000 0.494 308 G N -1.012 107.851 108.800 0.105 0.000 2.880 308 G HA2 0.391 4.355 3.960 0.008 0.000 0.209 308 G HA3 0.391 4.355 3.960 0.008 0.000 0.209 308 G C 0.949 175.905 174.900 0.093 0.000 1.157 308 G CA 1.645 46.818 45.100 0.121 0.000 0.779 308 G HN 1.233 nan 8.290 nan 0.000 0.539 309 T N -2.355 112.238 114.554 0.066 0.000 2.912 309 T HA 0.413 4.768 4.350 0.008 0.000 0.280 309 T C 1.845 176.532 174.700 -0.021 0.000 0.989 309 T CA 0.542 62.634 62.100 -0.013 0.000 0.995 309 T CB 1.637 70.491 68.868 -0.023 0.000 1.077 309 T HN 0.146 nan 8.240 nan 0.000 0.531 310 S N 0.429 116.065 115.700 -0.107 0.000 2.442 310 S HA -0.093 4.382 4.470 0.008 0.000 0.236 310 S C 1.823 176.422 174.600 -0.003 0.000 1.007 310 S CA 1.043 59.179 58.200 -0.107 0.000 0.965 310 S CB -1.025 62.109 63.200 -0.109 0.000 0.773 310 S HN 0.664 nan 8.310 nan 0.000 0.504 311 S N 1.649 117.337 115.700 -0.020 0.000 2.561 311 S HA 0.140 4.615 4.470 0.008 0.000 0.225 311 S C 0.225 174.778 174.600 -0.079 0.000 0.977 311 S CA 0.101 58.277 58.200 -0.039 0.000 0.926 311 S CB -0.181 62.989 63.200 -0.051 0.000 0.769 311 S HN 0.628 nan 8.310 nan 0.000 0.533 312 D N 0.850 121.228 120.400 -0.037 0.000 2.494 312 D HA 0.478 5.123 4.640 0.008 0.000 0.259 312 D C -0.010 176.261 176.300 -0.048 0.000 1.109 312 D CA -0.452 53.462 54.000 -0.144 0.000 1.040 312 D CB 0.803 41.509 40.800 -0.157 0.000 1.175 312 D HN -0.092 nan 8.370 nan 0.000 0.584 313 E N -0.026 120.020 120.200 -0.257 0.000 2.299 313 E HA 0.585 4.940 4.350 0.008 0.000 0.260 313 E C -0.658 175.647 176.600 -0.492 0.000 0.944 313 E CA -0.691 55.456 56.400 -0.421 0.000 0.815 313 E CB 2.308 31.680 29.700 -0.546 0.000 1.252 313 E HN 0.324 nan 8.360 nan 0.000 0.418 314 M N 0.424 119.713 119.600 -0.518 0.000 2.531 314 M HA 0.340 4.824 4.480 0.008 0.000 0.286 314 M C -1.159 175.155 176.300 0.023 0.000 1.232 314 M CA -0.719 54.437 55.300 -0.239 0.000 0.877 314 M CB 2.568 35.031 32.600 -0.227 0.000 1.726 314 M HN 0.504 nan 8.290 nan 0.000 0.463 315 c N 3.101 121.765 118.600 0.106 0.000 2.653 315 c HA 0.550 5.125 4.570 0.008 0.000 0.291 315 c C -1.255 172.879 174.090 0.074 0.000 1.064 315 c CA -0.447 55.971 56.329 0.148 0.000 1.469 315 c CB -0.904 41.749 42.510 0.238 0.000 1.861 315 c HN 0.920 nan 8.230 nan 0.000 0.434 316 N N 3.700 122.442 118.700 0.071 0.000 2.372 316 N HA 0.629 5.374 4.740 0.008 0.000 0.285 316 N C -1.353 174.134 175.510 -0.038 0.000 1.008 316 N CA -0.584 52.457 53.050 -0.015 0.000 0.880 316 N CB 1.976 40.494 38.487 0.051 0.000 1.239 316 N HN 0.542 nan 8.380 nan 0.000 0.484 317 L N 3.406 124.560 121.223 -0.115 0.000 2.343 317 L HA 0.442 4.786 4.340 0.008 0.000 0.278 317 L C -1.694 175.131 176.870 -0.076 0.000 0.996 317 L CA -0.628 54.207 54.840 -0.008 0.000 0.831 317 L CB 0.420 42.521 42.059 0.071 0.000 1.232 317 L HN 0.451 nan 8.230 nan 0.000 0.413 318 Y N 6.029 126.449 120.300 0.200 0.000 2.404 318 Y HA 0.486 5.040 4.550 0.008 0.000 0.344 318 Y C 0.034 176.160 175.900 0.377 0.000 0.970 318 Y CA -0.331 57.937 58.100 0.281 0.000 1.180 318 Y CB 0.837 39.431 38.460 0.225 0.000 1.138 318 Y HN 0.426 nan 8.280 nan 0.000 0.510 319 I N 5.106 125.958 120.570 0.471 0.000 2.306 319 I HA 0.238 4.413 4.170 0.008 0.000 0.288 319 I C -0.205 176.113 176.117 0.335 0.000 1.036 319 I CA -0.283 61.246 61.300 0.382 0.000 1.221 319 I CB 0.740 38.908 38.000 0.280 0.000 1.385 319 I HN 0.562 nan 8.210 nan 0.000 0.472 320 M N 8.389 128.078 119.600 0.148 0.000 2.120 320 M HA 0.331 4.815 4.480 0.008 0.000 0.354 320 M C -1.229 174.827 176.300 -0.408 0.000 1.287 320 M CA -0.285 54.874 55.300 -0.235 0.000 1.103 320 M CB 0.527 32.777 32.600 -0.583 0.000 1.623 320 M HN 0.524 nan 8.290 nan 0.000 0.471 321 Y N 3.898 124.129 120.300 -0.116 0.000 2.633 321 Y HA 0.767 5.322 4.550 0.008 0.000 0.339 321 Y C -1.692 174.453 175.900 0.409 0.000 1.045 321 Y CA -1.595 56.549 58.100 0.072 0.000 1.098 321 Y CB 0.617 39.128 38.460 0.085 0.000 1.296 321 Y HN 0.612 nan 8.280 nan 0.000 0.494 322 Y N 0.273 121.002 120.300 0.715 0.000 2.524 322 Y HA 0.889 5.444 4.550 0.008 0.000 0.344 322 Y C -1.245 174.931 175.900 0.460 0.000 1.012 322 Y CA -2.609 55.779 58.100 0.480 0.000 1.068 322 Y CB 1.775 40.366 38.460 0.218 0.000 1.249 322 Y HN 0.743 nan 8.280 nan 0.000 0.468 323 M N 2.221 122.185 119.600 0.607 0.000 2.572 323 M HA 0.311 4.796 4.480 0.008 0.000 0.299 323 M C -0.912 175.601 176.300 0.356 0.000 1.205 323 M CA -1.098 54.477 55.300 0.457 0.000 0.876 323 M CB 2.315 35.146 32.600 0.385 0.000 1.728 323 M HN 0.630 nan 8.290 nan 0.000 0.458 324 E N 0.920 121.302 120.200 0.303 0.000 2.452 324 E HA 0.022 4.377 4.350 0.008 0.000 0.261 324 E C 0.664 177.281 176.600 0.029 0.000 0.987 324 E CA 0.165 56.644 56.400 0.131 0.000 0.926 324 E CB 0.765 30.536 29.700 0.118 0.000 0.934 324 E HN 0.818 nan 8.360 nan 0.000 0.452 325 A N 5.000 127.794 122.820 -0.043 0.000 1.917 325 A HA -0.286 4.039 4.320 0.008 0.000 0.219 325 A C 1.843 179.372 177.584 -0.092 0.000 1.182 325 A CA 2.335 54.348 52.037 -0.040 0.000 0.633 325 A CB -0.414 18.543 19.000 -0.072 0.000 0.819 325 A HN 0.671 nan 8.150 nan 0.000 0.448 326 K N -2.435 117.806 120.400 -0.265 0.000 2.504 326 K HA -0.053 4.272 4.320 0.008 0.000 0.195 326 K C 0.896 177.272 176.600 -0.374 0.000 1.036 326 K CA 1.240 57.318 56.287 -0.348 0.000 0.984 326 K CB -0.241 31.973 32.500 -0.477 0.000 0.788 326 K HN 0.493 nan 8.250 nan 0.000 0.488 327 Y N 0.891 121.091 120.300 -0.166 0.000 2.462 327 Y HA 0.393 4.948 4.550 0.008 0.000 0.253 327 Y C 0.961 176.850 175.900 -0.019 0.000 1.095 327 Y CA -1.099 56.831 58.100 -0.283 0.000 1.283 327 Y CB -0.000 38.149 38.460 -0.518 0.000 1.138 327 Y HN 0.077 nan 8.280 nan 0.000 0.522 328 A N 2.222 125.144 122.820 0.170 0.000 2.511 328 A HA 0.469 4.794 4.320 0.008 0.000 0.242 328 A C 0.004 177.693 177.584 0.175 0.000 1.069 328 A CA -0.228 51.937 52.037 0.214 0.000 0.763 328 A CB -0.474 18.652 19.000 0.209 0.000 1.001 328 A HN 0.441 nan 8.150 nan 0.000 0.498 329 L N 0.173 121.512 121.223 0.194 0.000 2.341 329 L HA 0.705 5.050 4.340 0.008 0.000 0.267 329 L C 0.430 177.385 176.870 0.142 0.000 1.009 329 L CA -0.713 54.180 54.840 0.087 0.000 0.819 329 L CB 2.036 44.106 42.059 0.018 0.000 1.323 329 L HN 0.427 nan 8.230 nan 0.000 0.425 330 S N 0.867 116.501 115.700 -0.110 0.000 2.478 330 S HA 0.328 4.803 4.470 0.008 0.000 0.222 330 S C -0.352 174.350 174.600 0.169 0.000 1.008 330 S CA 0.345 58.553 58.200 0.014 0.000 0.928 330 S CB -0.380 62.846 63.200 0.043 0.000 0.781 330 S HN 0.599 nan 8.310 nan 0.000 0.518 331 F N -0.795 119.334 119.950 0.298 0.000 2.665 331 F HA 0.742 5.274 4.527 0.008 0.000 0.308 331 F C -0.993 174.917 175.800 0.182 0.000 1.112 331 F CA -1.403 56.755 58.000 0.262 0.000 0.972 331 F CB 0.911 40.023 39.000 0.186 0.000 1.295 331 F HN -0.247 nan 8.300 nan 0.000 0.440 332 M N 1.484 121.260 119.600 0.294 0.000 2.550 332 M HA 0.707 5.191 4.480 0.008 0.000 0.292 332 M C -1.350 174.761 176.300 -0.316 0.000 1.221 332 M CA -0.474 54.788 55.300 -0.063 0.000 0.873 332 M CB 3.257 35.731 32.600 -0.210 0.000 1.727 332 M HN 0.776 nan 8.290 nan 0.000 0.459 333 T N 0.575 114.923 114.554 -0.344 0.000 2.912 333 T HA 0.455 4.809 4.350 0.008 0.000 0.299 333 T C -1.823 172.749 174.700 -0.214 0.000 1.052 333 T CA -0.574 61.370 62.100 -0.259 0.000 0.996 333 T CB 1.802 70.636 68.868 -0.056 0.000 1.070 333 T HN 0.803 nan 8.240 nan 0.000 0.465 334 c N 3.548 122.106 118.600 -0.071 0.000 2.340 334 c HA 0.708 5.282 4.570 0.008 0.000 0.323 334 c C 1.334 175.469 174.090 0.075 0.000 1.260 334 c CA -0.251 56.127 56.329 0.082 0.000 1.464 334 c CB -0.455 42.219 42.510 0.274 0.000 2.156 334 c HN 1.087 nan 8.230 nan 0.000 0.476 335 T N 1.336 115.922 114.554 0.053 0.000 3.200 335 T HA 0.344 4.699 4.350 0.008 0.000 0.284 335 T C 0.176 174.903 174.700 0.044 0.000 1.009 335 T CA -0.170 61.956 62.100 0.044 0.000 0.907 335 T CB -0.153 68.732 68.868 0.028 0.000 1.120 335 T HN 0.737 nan 8.240 nan 0.000 0.534 336 K N 1.006 121.441 120.400 0.058 0.000 2.312 336 K HA 0.602 4.926 4.320 0.008 0.000 0.236 336 K C -1.023 175.616 176.600 0.066 0.000 1.079 336 K CA -1.087 55.231 56.287 0.051 0.000 0.900 336 K CB 0.893 33.421 32.500 0.047 0.000 1.297 336 K HN -0.041 nan 8.250 nan 0.000 0.498 337 N N 1.170 119.904 118.700 0.056 0.000 2.690 337 N HA 0.069 4.814 4.740 0.008 0.000 0.255 337 N C -0.021 175.538 175.510 0.082 0.000 1.195 337 N CA -0.325 52.770 53.050 0.075 0.000 0.790 337 N CB 1.022 39.517 38.487 0.014 0.000 1.216 337 N HN 0.431 nan 8.380 nan 0.000 0.528 338 V N 0.286 120.256 119.914 0.094 0.000 2.951 338 V HA 0.450 4.575 4.120 0.008 0.000 0.255 338 V C 0.857 176.997 176.094 0.077 0.000 1.088 338 V CA 1.269 63.610 62.300 0.069 0.000 1.109 338 V CB -0.317 31.536 31.823 0.050 0.000 0.724 338 V HN 0.509 nan 8.190 nan 0.000 0.471 339 A N 1.256 124.150 122.820 0.123 0.000 3.204 339 A HA 0.661 4.986 4.320 0.008 0.000 0.327 339 A C -1.152 176.579 177.584 0.244 0.000 0.998 339 A CA -0.866 51.248 52.037 0.129 0.000 0.891 339 A CB 0.311 19.351 19.000 0.067 0.000 1.061 339 A HN 0.394 nan 8.150 nan 0.000 0.478 340 P HA -0.133 nan 4.420 nan 0.000 0.218 340 P C 0.346 177.805 177.300 0.265 0.000 1.149 340 P CA 1.180 64.408 63.100 0.212 0.000 0.817 340 P CB 0.349 32.097 31.700 0.081 0.000 0.785 341 D N -0.609 119.900 120.400 0.181 0.000 2.219 341 D HA -0.099 4.546 4.640 0.008 0.000 0.205 341 D C 1.952 178.363 176.300 0.185 0.000 0.970 341 D CA 0.668 54.759 54.000 0.151 0.000 0.851 341 D CB -0.782 40.072 40.800 0.091 0.000 0.943 341 D HN 0.150 nan 8.370 nan 0.000 0.488 342 M N -0.532 119.189 119.600 0.202 0.000 2.260 342 M HA -0.195 4.290 4.480 0.008 0.000 0.261 342 M C 1.007 177.456 176.300 0.249 0.000 1.066 342 M CA 1.243 56.638 55.300 0.159 0.000 1.082 342 M CB -0.128 32.481 32.600 0.015 0.000 1.388 342 M HN -0.100 nan 8.290 nan 0.000 0.419 343 F N -0.023 120.056 119.950 0.214 0.000 2.771 343 F HA -0.012 4.519 4.527 0.008 0.000 0.299 343 F C 2.091 177.886 175.800 -0.007 0.000 1.177 343 F CA 0.746 58.837 58.000 0.152 0.000 1.450 343 F CB -0.373 38.693 39.000 0.109 0.000 1.114 343 F HN 0.117 nan 8.300 nan 0.000 0.587 344 R N -0.508 120.077 120.500 0.143 0.000 2.148 344 R HA -0.086 4.258 4.340 0.008 0.000 0.227 344 R C 1.738 177.998 176.300 -0.067 0.000 1.103 344 R CA 1.718 57.840 56.100 0.036 0.000 0.983 344 R CB -0.586 29.742 30.300 0.047 0.000 0.874 344 R HN 0.286 nan 8.270 nan 0.000 0.451 345 T N -2.041 112.460 114.554 -0.089 0.000 3.176 345 T HA 0.250 4.605 4.350 0.008 0.000 0.263 345 T C 0.624 174.822 174.700 -0.837 0.000 1.021 345 T CA -0.378 61.586 62.100 -0.227 0.000 0.905 345 T CB -0.145 68.739 68.868 0.027 0.000 1.057 345 T HN 0.046 nan 8.240 nan 0.000 0.558 346 I N 3.065 122.996 120.570 -1.066 0.000 2.710 346 I HA 0.217 4.392 4.170 0.008 0.000 0.286 346 I C -2.058 173.430 176.117 -1.048 0.000 1.181 346 I CA -2.167 58.076 61.300 -1.762 0.000 1.430 346 I CB 0.845 38.216 38.000 -1.048 0.000 1.367 346 I HN 0.065 nan 8.210 nan 0.000 0.577 347 P HA -0.025 nan 4.420 nan 0.000 0.266 347 P C -0.098 177.020 177.300 -0.303 0.000 1.193 347 P CA 0.040 62.838 63.100 -0.504 0.000 0.770 347 P CB 0.684 32.177 31.700 -0.344 0.000 0.836 348 A N 2.994 125.700 122.820 -0.190 0.000 2.015 348 A HA -0.189 4.135 4.320 0.008 0.000 0.219 348 A C 1.845 179.384 177.584 -0.075 0.000 1.163 348 A CA 1.534 53.498 52.037 -0.123 0.000 0.646 348 A CB -1.020 17.923 19.000 -0.095 0.000 0.806 348 A HN 0.740 nan 8.150 nan 0.000 0.448 349 E N 0.087 120.256 120.200 -0.051 0.000 2.209 349 E HA -0.080 4.275 4.350 0.008 0.000 0.196 349 E C 1.731 178.337 176.600 0.010 0.000 0.993 349 E CA 1.050 57.443 56.400 -0.011 0.000 0.819 349 E CB -0.456 29.253 29.700 0.016 0.000 0.745 349 E HN 0.470 nan 8.360 nan 0.000 0.477 350 A N 1.134 123.971 122.820 0.029 0.000 2.172 350 A HA -0.082 4.243 4.320 0.008 0.000 0.216 350 A C 1.577 179.163 177.584 0.004 0.000 1.154 350 A CA 1.009 53.084 52.037 0.062 0.000 0.701 350 A CB -0.223 18.843 19.000 0.110 0.000 0.789 350 A HN 0.200 nan 8.150 nan 0.000 0.465 351 N N -0.581 118.103 118.700 -0.026 0.000 2.220 351 N HA 0.200 4.944 4.740 0.008 0.000 0.195 351 N C 0.108 175.596 175.510 -0.036 0.000 1.123 351 N CA 0.355 53.385 53.050 -0.034 0.000 0.874 351 N CB 0.501 38.962 38.487 -0.043 0.000 0.995 351 N HN 0.712 nan 8.380 nan 0.000 0.498 352 I N -1.600 118.949 120.570 -0.034 0.000 2.569 352 I HA 0.603 4.778 4.170 0.008 0.000 0.296 352 I C -2.784 173.311 176.117 -0.037 0.000 1.028 352 I CA -2.475 58.804 61.300 -0.034 0.000 1.082 352 I CB 1.915 39.896 38.000 -0.031 0.000 1.264 352 I HN -0.337 nan 8.210 nan 0.000 0.429 353 P HA 0.158 nan 4.420 nan 0.000 0.267 353 P C -0.081 177.196 177.300 -0.039 0.000 1.200 353 P CA -0.180 62.895 63.100 -0.043 0.000 0.772 353 P CB 0.397 32.073 31.700 -0.039 0.000 0.855 354 I N 0.000 120.544 120.570 -0.044 0.000 2.984 354 I HA 0.000 4.175 4.170 0.008 0.000 0.288 354 I CA 0.000 61.274 61.300 -0.043 0.000 1.566 354 I CB 0.000 37.967 38.000 -0.054 0.000 1.214 354 I HN 0.000 nan 8.210 nan 0.000 0.494