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 3gzt_1_K DATA FIRST_RESID 58 DATA SEQUENCE PITGSMDTAY ANSTQEETFL TSTLcLYYPT EAATEINDNS WKDTLSQLFL DATA SEQUENCE TKGWPTGSVY FKEYTDIASF SVDPQLYcDY NVVLMKYDAT LQLDMSELAD DATA SEQUENCE LILNEWLcNP MDITLYYYQQ TDEANKWISM GSScTIKVcP LNTQTLGIGc DATA SEQUENCE LTTDTATFEE VATAEKLVIT DVVDGVNHKL DVTTATcTIR NcKKLGPREN DATA SEQUENCE VAVIQVGGSD VLDITADPTT APQTERMMRI NWKKWWQVFY TVVDYVNQII DATA SEQUENCE QAMSK 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 58 P HA 0.000 nan 4.420 nan 0.000 0.216 58 P C 0.000 177.294 177.300 -0.010 0.000 1.155 58 P CA 0.000 63.094 63.100 -0.009 0.000 0.800 58 P CB 0.000 31.695 31.700 -0.009 0.000 0.726 59 I N 0.622 121.186 120.570 -0.010 0.000 2.562 59 I HA 0.321 4.491 4.170 0.000 0.000 0.301 59 I C 0.661 176.771 176.117 -0.012 0.000 1.003 59 I CA -0.649 60.645 61.300 -0.011 0.000 1.127 59 I CB 2.021 40.014 38.000 -0.012 0.000 1.304 59 I HN 0.310 nan 8.210 nan 0.000 0.446 60 T N 3.661 118.207 114.554 -0.013 0.000 2.933 60 T HA 0.027 4.377 4.350 0.000 0.000 0.306 60 T C 1.061 175.751 174.700 -0.017 0.000 1.045 60 T CA 0.202 62.293 62.100 -0.014 0.000 1.143 60 T CB 0.652 69.511 68.868 -0.015 0.000 1.003 60 T HN 0.951 nan 8.240 nan 0.000 0.540 61 G N 1.695 110.485 108.800 -0.016 0.000 3.233 61 G HA2 0.186 4.146 3.960 0.000 0.000 0.234 61 G HA3 0.186 4.146 3.960 0.000 0.000 0.234 61 G C 0.608 175.495 174.900 -0.022 0.000 1.137 61 G CA -0.334 44.755 45.100 -0.017 0.000 0.763 61 G HN 0.798 nan 8.290 nan 0.000 0.549 62 S N -0.135 115.550 115.700 -0.024 0.000 2.549 62 S HA 0.268 4.738 4.470 0.000 0.000 0.286 62 S C 0.352 174.928 174.600 -0.039 0.000 1.314 62 S CA -0.369 57.815 58.200 -0.026 0.000 1.062 62 S CB 1.251 64.437 63.200 -0.024 0.000 0.865 62 S HN 0.037 nan 8.310 nan 0.000 0.498 63 M N 3.236 122.813 119.600 -0.038 0.000 3.213 63 M HA 0.207 4.687 4.480 0.000 0.000 0.275 63 M C 0.788 177.053 176.300 -0.058 0.000 1.424 63 M CA -0.336 54.933 55.300 -0.052 0.000 1.561 63 M CB -0.665 31.916 32.600 -0.031 0.000 1.109 63 M HN 0.846 nan 8.290 nan 0.000 0.552 64 D N 1.096 121.450 120.400 -0.077 0.000 2.219 64 D HA -0.125 4.515 4.640 0.000 0.000 0.205 64 D C 0.593 176.843 176.300 -0.084 0.000 0.970 64 D CA 1.595 55.553 54.000 -0.070 0.000 0.851 64 D CB 0.341 41.099 40.800 -0.070 0.000 0.943 64 D HN 0.700 nan 8.370 nan 0.000 0.488 65 T N -1.397 113.077 114.554 -0.134 0.000 4.290 65 T HA -0.235 4.115 4.350 0.000 0.000 0.334 65 T C -0.020 174.556 174.700 -0.208 0.000 0.761 65 T CA 0.735 62.727 62.100 -0.181 0.000 1.950 65 T CB -1.930 66.897 68.868 -0.068 0.000 1.898 65 T HN 0.318 nan 8.240 nan 0.000 0.906 66 A N 2.025 124.695 122.820 -0.249 0.000 3.095 66 A HA 0.600 4.920 4.320 0.000 0.000 0.301 66 A C -0.024 177.489 177.584 -0.117 0.000 1.432 66 A CA -0.486 51.466 52.037 -0.142 0.000 1.140 66 A CB -0.169 18.782 19.000 -0.082 0.000 1.174 66 A HN 0.630 nan 8.150 nan 0.000 0.546 67 Y N 0.641 120.948 120.300 0.012 0.000 2.526 67 Y HA 0.241 4.791 4.550 0.000 0.000 0.330 67 Y C 1.131 177.040 175.900 0.014 0.000 1.156 67 Y CA 0.502 58.611 58.100 0.014 0.000 1.419 67 Y CB 0.725 39.195 38.460 0.017 0.000 1.250 67 Y HN 0.623 nan 8.280 nan 0.000 0.540 68 A N 4.611 127.516 122.820 0.143 0.000 2.347 68 A HA 0.210 4.530 4.320 0.000 0.000 0.287 68 A C -0.044 177.600 177.584 0.099 0.000 1.199 68 A CA -1.119 50.973 52.037 0.091 0.000 0.851 68 A CB -0.630 18.404 19.000 0.056 0.000 1.118 68 A HN 0.819 nan 8.150 nan 0.000 0.525 69 N N 2.922 121.669 118.700 0.079 0.000 2.294 69 N HA 0.097 4.837 4.740 0.000 0.000 0.248 69 N C 0.520 176.065 175.510 0.058 0.000 1.242 69 N CA 0.929 54.018 53.050 0.064 0.000 0.848 69 N CB 0.301 38.816 38.487 0.047 0.000 1.084 69 N HN 0.696 nan 8.380 nan 0.000 0.457 70 S N 0.704 116.438 115.700 0.056 0.000 4.158 70 S HA -0.282 4.188 4.470 0.000 0.000 0.615 70 S C 0.745 175.393 174.600 0.080 0.000 1.866 70 S CA 2.143 60.382 58.200 0.065 0.000 4.249 70 S CB -1.912 61.324 63.200 0.060 0.000 0.202 70 S HN 1.223 nan 8.310 nan 0.000 0.455 71 T N 0.055 114.658 114.554 0.082 0.000 11.540 71 T HA -0.216 4.134 4.350 0.000 0.000 0.374 71 T C 0.956 175.707 174.700 0.085 0.000 1.748 71 T CA 1.596 63.741 62.100 0.076 0.000 2.871 71 T CB -1.243 67.668 68.868 0.072 0.000 2.347 71 T HN 0.640 nan 8.240 nan 0.000 0.592 72 Q N 0.865 120.757 119.800 0.154 0.000 2.364 72 Q HA 0.046 4.386 4.340 0.000 0.000 0.207 72 Q C 2.054 178.388 176.000 0.557 0.000 0.970 72 Q CA 1.294 57.262 55.803 0.274 0.000 0.888 72 Q CB -0.069 29.052 28.738 0.639 0.000 0.951 72 Q HN 0.659 nan 8.270 nan 0.000 0.469 73 E N 0.884 121.270 120.200 0.309 0.000 2.481 73 E HA -0.116 4.234 4.350 0.000 0.000 0.195 73 E C 0.933 177.611 176.600 0.130 0.000 1.047 73 E CA 0.275 56.807 56.400 0.220 0.000 0.867 73 E CB 0.356 30.085 29.700 0.049 0.000 0.858 73 E HN 0.404 nan 8.360 nan 0.000 0.513 74 E N -0.807 119.439 120.200 0.077 0.000 2.251 74 E HA 0.000 4.350 4.350 0.000 0.000 0.194 74 E C 1.689 178.261 176.600 -0.046 0.000 0.964 74 E CA 0.718 57.129 56.400 0.019 0.000 0.868 74 E CB 0.417 30.129 29.700 0.021 0.000 0.828 74 E HN 0.092 nan 8.360 nan 0.000 0.481 75 T N 0.870 115.347 114.554 -0.128 0.000 2.857 75 T HA -0.064 4.286 4.350 0.000 0.000 0.266 75 T C 1.434 175.752 174.700 -0.637 0.000 1.048 75 T CA 0.838 62.742 62.100 -0.327 0.000 1.139 75 T CB -0.252 68.350 68.868 -0.443 0.000 0.874 75 T HN 0.067 nan 8.240 nan 0.000 0.455 76 F N 1.312 120.917 119.950 -0.575 0.000 2.126 76 F HA 0.010 4.537 4.527 0.000 0.000 0.299 76 F C 2.114 177.628 175.800 -0.476 0.000 1.096 76 F CA 0.870 58.391 58.000 -0.800 0.000 1.255 76 F CB -0.666 38.001 39.000 -0.555 0.000 0.997 76 F HN 0.091 nan 8.300 nan 0.000 0.479 77 L N -1.221 119.951 121.223 -0.084 0.000 2.068 77 L HA -0.108 4.232 4.340 0.000 0.000 0.204 77 L C 2.147 178.988 176.870 -0.048 0.000 1.076 77 L CA 1.521 56.332 54.840 -0.049 0.000 0.753 77 L CB -0.917 41.134 42.059 -0.014 0.000 0.910 77 L HN 0.066 nan 8.230 nan 0.000 0.439 78 T N -1.159 113.362 114.554 -0.054 0.000 3.037 78 T HA 0.050 4.400 4.350 0.000 0.000 0.252 78 T C 0.918 175.632 174.700 0.023 0.000 1.073 78 T CA 0.297 62.393 62.100 -0.008 0.000 1.091 78 T CB 0.150 69.020 68.868 0.004 0.000 0.935 78 T HN 0.358 nan 8.240 nan 0.000 0.488 79 S N 2.045 117.749 115.700 0.007 0.000 2.654 79 S HA 0.568 5.038 4.470 0.000 0.000 0.283 79 S C -0.029 174.745 174.600 0.292 0.000 1.180 79 S CA -0.810 57.491 58.200 0.168 0.000 1.021 79 S CB 1.232 64.654 63.200 0.371 0.000 1.018 79 S HN 0.296 nan 8.310 nan 0.000 0.532 80 T N 0.076 114.861 114.554 0.384 0.000 2.859 80 T HA 0.646 4.996 4.350 0.000 0.000 0.281 80 T C -0.757 174.178 174.700 0.392 0.000 1.005 80 T CA -0.821 61.520 62.100 0.400 0.000 1.025 80 T CB 1.070 70.090 68.868 0.253 0.000 0.977 80 T HN 0.601 nan 8.240 nan 0.000 0.458 81 L N 2.298 123.628 121.223 0.178 0.000 2.325 81 L HA 0.665 5.005 4.340 0.000 0.000 0.281 81 L C -1.186 175.637 176.870 -0.077 0.000 1.004 81 L CA -0.759 54.001 54.840 -0.133 0.000 0.823 81 L CB 1.001 42.525 42.059 -0.891 0.000 1.236 81 L HN 0.977 nan 8.230 nan 0.000 0.415 82 c N 6.004 124.610 118.600 0.011 0.000 2.301 82 c HA 0.542 5.112 4.570 0.000 0.000 0.323 82 c C -0.049 173.988 174.090 -0.088 0.000 1.265 82 c CA -1.004 55.307 56.329 -0.031 0.000 1.503 82 c CB 0.487 43.061 42.510 0.107 0.000 2.195 82 c HN 0.671 nan 8.230 nan 0.000 0.477 83 L N 4.216 125.294 121.223 -0.242 0.000 2.264 83 L HA 0.431 4.771 4.340 0.000 0.000 0.289 83 L C -0.919 175.908 176.870 -0.070 0.000 1.044 83 L CA -0.301 54.523 54.840 -0.027 0.000 0.807 83 L CB 0.559 42.657 42.059 0.065 0.000 1.192 83 L HN 0.614 nan 8.230 nan 0.000 0.425 84 Y N 3.470 123.892 120.300 0.203 0.000 2.331 84 Y HA 0.481 5.031 4.550 0.000 0.000 0.338 84 Y C -0.119 175.921 175.900 0.233 0.000 0.992 84 Y CA -0.689 57.487 58.100 0.126 0.000 1.121 84 Y CB 1.147 39.648 38.460 0.068 0.000 1.184 84 Y HN 0.391 nan 8.280 nan 0.000 0.469 85 Y N 1.896 122.336 120.300 0.233 0.000 2.638 85 Y HA 0.832 5.382 4.550 0.000 0.000 0.339 85 Y C -3.294 172.158 175.900 -0.747 0.000 1.084 85 Y CA -3.643 54.432 58.100 -0.042 0.000 1.068 85 Y CB 1.140 39.621 38.460 0.035 0.000 1.294 85 Y HN 0.234 nan 8.280 nan 0.000 0.480 86 P HA 0.181 nan 4.420 nan 0.000 0.282 86 P C -0.035 177.016 177.300 -0.414 0.000 1.259 86 P CA -0.195 62.296 63.100 -1.015 0.000 0.826 86 P CB 2.147 33.521 31.700 -0.544 0.000 1.064 87 T N 0.863 115.239 114.554 -0.297 0.000 2.622 87 T HA -0.196 4.154 4.350 0.000 0.000 0.266 87 T C 1.609 176.195 174.700 -0.189 0.000 1.047 87 T CA 2.170 64.180 62.100 -0.151 0.000 1.159 87 T CB -0.818 67.998 68.868 -0.086 0.000 0.863 87 T HN 0.596 nan 8.240 nan 0.000 0.422 88 E N 2.033 122.142 120.200 -0.151 0.000 2.169 88 E HA -0.249 4.101 4.350 0.000 0.000 0.202 88 E C 2.409 178.815 176.600 -0.323 0.000 1.016 88 E CA 1.290 57.624 56.400 -0.110 0.000 0.817 88 E CB -0.545 29.181 29.700 0.043 0.000 0.736 88 E HN 0.545 nan 8.360 nan 0.000 0.462 89 A N 1.987 124.368 122.820 -0.732 0.000 1.851 89 A HA -0.100 4.220 4.320 0.000 0.000 0.216 89 A C 2.566 179.488 177.584 -1.104 0.000 1.195 89 A CA 2.223 53.213 52.037 -1.746 0.000 0.622 89 A CB -0.941 16.862 19.000 -1.995 0.000 0.831 89 A HN 0.389 nan 8.150 nan 0.000 0.444 90 A N -1.290 121.035 122.820 -0.825 0.000 1.898 90 A HA -0.045 4.275 4.320 0.000 0.000 0.216 90 A C 2.281 179.503 177.584 -0.603 0.000 1.181 90 A CA 2.223 53.697 52.037 -0.939 0.000 0.620 90 A CB -1.323 17.403 19.000 -0.456 0.000 0.819 90 A HN 0.449 nan 8.150 nan 0.000 0.442 91 T N -0.304 114.047 114.554 -0.338 0.000 2.759 91 T HA -0.186 4.164 4.350 0.000 0.000 0.269 91 T C 1.782 176.387 174.700 -0.158 0.000 1.042 91 T CA 1.611 63.598 62.100 -0.187 0.000 1.140 91 T CB -0.246 68.565 68.868 -0.095 0.000 0.864 91 T HN 0.723 nan 8.240 nan 0.000 0.455 92 E N 0.312 120.417 120.200 -0.159 0.000 2.268 92 E HA -0.046 4.304 4.350 0.000 0.000 0.195 92 E C 1.958 178.523 176.600 -0.057 0.000 0.995 92 E CA 0.556 56.946 56.400 -0.017 0.000 0.836 92 E CB -0.157 29.656 29.700 0.188 0.000 0.763 92 E HN 0.518 nan 8.360 nan 0.000 0.491 93 I N 0.635 121.028 120.570 -0.296 0.000 2.500 93 I HA -0.150 4.020 4.170 0.000 0.000 0.252 93 I C 0.806 176.908 176.117 -0.025 0.000 1.142 93 I CA 0.379 61.497 61.300 -0.304 0.000 1.451 93 I CB -0.059 37.307 38.000 -1.055 0.000 1.093 93 I HN 0.139 nan 8.210 nan 0.000 0.430 94 N N 1.411 120.041 118.700 -0.117 0.000 2.708 94 N HA -0.220 4.520 4.740 0.000 0.000 0.249 94 N C -0.522 175.018 175.510 0.050 0.000 1.097 94 N CA 0.756 53.794 53.050 -0.019 0.000 0.710 94 N CB -0.907 37.593 38.487 0.022 0.000 1.032 94 N HN 0.346 nan 8.380 nan 0.000 0.551 95 D N -1.103 119.348 120.400 0.085 0.000 2.457 95 D HA 0.324 4.963 4.640 0.000 0.000 0.240 95 D C 0.483 176.903 176.300 0.200 0.000 1.041 95 D CA -0.516 53.584 54.000 0.166 0.000 0.861 95 D CB 0.669 41.641 40.800 0.286 0.000 1.394 95 D HN 0.064 nan 8.370 nan 0.000 0.473 96 N N 0.254 119.026 118.700 0.121 0.000 2.463 96 N HA -0.062 4.678 4.740 0.000 0.000 0.181 96 N C 0.705 176.232 175.510 0.027 0.000 1.078 96 N CA 0.377 53.473 53.050 0.076 0.000 0.902 96 N CB 0.388 38.894 38.487 0.031 0.000 0.970 96 N HN 0.325 nan 8.380 nan 0.000 0.451 97 S N -0.538 115.194 115.700 0.053 0.000 2.754 97 S HA 0.083 4.553 4.470 0.000 0.000 0.247 97 S C 1.397 175.969 174.600 -0.046 0.000 1.031 97 S CA -0.958 57.219 58.200 -0.039 0.000 1.014 97 S CB -0.712 62.480 63.200 -0.013 0.000 0.918 97 S HN 0.443 nan 8.310 nan 0.000 0.519 98 W N 3.172 124.387 121.300 -0.142 0.000 2.358 98 W HA -0.017 4.643 4.660 0.000 0.000 0.303 98 W C 0.910 177.153 176.519 -0.459 0.000 1.208 98 W CA 0.967 58.186 57.345 -0.209 0.000 1.274 98 W CB -0.883 28.331 29.460 -0.410 0.000 1.138 98 W HN 0.259 nan 8.180 nan 0.000 0.515 99 K N 0.609 120.042 120.400 -1.611 0.000 2.103 99 K HA -0.219 4.101 4.320 0.000 0.000 0.207 99 K C 1.719 177.741 176.600 -0.963 0.000 1.048 99 K CA 2.016 57.155 56.287 -1.913 0.000 0.930 99 K CB -0.568 30.857 32.500 -1.792 0.000 0.716 99 K HN 0.044 nan 8.250 nan 0.000 0.444 100 D N 0.775 120.847 120.400 -0.547 0.000 2.084 100 D HA -0.106 4.534 4.640 0.000 0.000 0.196 100 D C 1.665 177.877 176.300 -0.146 0.000 0.985 100 D CA 1.534 55.376 54.000 -0.264 0.000 0.826 100 D CB -0.156 40.538 40.800 -0.177 0.000 0.978 100 D HN 0.023 nan 8.370 nan 0.000 0.456 101 T N 0.944 115.439 114.554 -0.099 0.000 2.635 101 T HA -0.146 4.204 4.350 0.000 0.000 0.267 101 T C 2.138 176.823 174.700 -0.025 0.000 1.040 101 T CA 1.191 63.286 62.100 -0.009 0.000 1.156 101 T CB -0.486 68.441 68.868 0.098 0.000 0.863 101 T HN 0.173 nan 8.240 nan 0.000 0.430 102 L N 0.902 122.081 121.223 -0.074 0.000 2.127 102 L HA -0.131 4.209 4.340 0.000 0.000 0.211 102 L C 2.818 179.695 176.870 0.011 0.000 1.089 102 L CA 0.986 55.763 54.840 -0.105 0.000 0.757 102 L CB -0.604 41.389 42.059 -0.111 0.000 0.899 102 L HN 0.267 nan 8.230 nan 0.000 0.434 103 S N -0.753 115.012 115.700 0.107 0.000 2.383 103 S HA -0.205 4.265 4.470 0.000 0.000 0.227 103 S C 1.911 176.632 174.600 0.202 0.000 1.026 103 S CA 1.105 59.462 58.200 0.262 0.000 0.981 103 S CB -0.122 63.166 63.200 0.146 0.000 0.818 103 S HN 0.471 nan 8.310 nan 0.000 0.472 104 Q N 0.520 120.377 119.800 0.095 0.000 2.119 104 Q HA 0.078 4.418 4.340 0.000 0.000 0.201 104 Q C 2.080 178.138 176.000 0.097 0.000 0.972 104 Q CA 0.863 56.717 55.803 0.085 0.000 0.847 104 Q CB -0.281 28.482 28.738 0.042 0.000 0.903 104 Q HN 0.455 nan 8.270 nan 0.000 0.433 105 L N -0.559 120.692 121.223 0.048 0.000 2.191 105 L HA -0.140 4.200 4.340 0.000 0.000 0.212 105 L C 1.886 178.796 176.870 0.065 0.000 1.103 105 L CA 0.935 55.779 54.840 0.007 0.000 0.769 105 L CB -0.234 41.760 42.059 -0.107 0.000 0.908 105 L HN 0.250 nan 8.230 nan 0.000 0.438 106 F N -0.321 119.691 119.950 0.103 0.000 2.502 106 F HA -0.134 4.393 4.527 0.000 0.000 0.298 106 F C 2.138 178.074 175.800 0.226 0.000 1.111 106 F CA 0.231 58.315 58.000 0.140 0.000 1.445 106 F CB 0.127 39.187 39.000 0.099 0.000 1.081 106 F HN 0.023 nan 8.300 nan 0.000 0.558 107 L N -0.994 120.438 121.223 0.348 0.000 2.093 107 L HA -0.210 4.130 4.340 0.000 0.000 0.208 107 L C 2.563 179.562 176.870 0.215 0.000 1.085 107 L CA 1.408 56.403 54.840 0.258 0.000 0.755 107 L CB -1.161 40.993 42.059 0.159 0.000 0.904 107 L HN 0.110 nan 8.230 nan 0.000 0.435 108 T N -0.120 114.545 114.554 0.185 0.000 2.635 108 T HA -0.207 4.143 4.350 0.000 0.000 0.267 108 T C 1.869 176.669 174.700 0.167 0.000 1.040 108 T CA 1.467 63.646 62.100 0.132 0.000 1.156 108 T CB -0.000 68.928 68.868 0.100 0.000 0.863 108 T HN 0.100 nan 8.240 nan 0.000 0.430 109 K N 0.487 121.063 120.400 0.294 0.000 2.574 109 K HA 0.101 4.421 4.320 0.000 0.000 0.193 109 K C 1.364 178.274 176.600 0.518 0.000 1.035 109 K CA 0.767 57.299 56.287 0.408 0.000 0.982 109 K CB -0.325 32.498 32.500 0.537 0.000 0.795 109 K HN 0.642 nan 8.250 nan 0.000 0.491 110 G N 0.766 109.786 108.800 0.367 0.000 2.167 110 G HA2 -0.171 3.789 3.960 0.000 0.000 0.194 110 G HA3 -0.171 3.789 3.960 0.000 0.000 0.194 110 G C -0.964 174.128 174.900 0.320 0.000 1.027 110 G CA -0.499 44.690 45.100 0.149 0.000 0.717 110 G HN 0.152 nan 8.290 nan 0.000 0.501 111 W N 1.448 122.904 121.300 0.261 0.000 2.362 111 W HA 0.545 5.205 4.660 0.000 0.000 0.316 111 W C -1.679 174.898 176.519 0.097 0.000 1.024 111 W CA -2.651 54.785 57.345 0.150 0.000 1.270 111 W CB 1.412 30.855 29.460 -0.029 0.000 1.273 111 W HN 0.027 nan 8.180 nan 0.000 0.424 112 P HA -0.106 nan 4.420 nan 0.000 0.266 112 P C 1.109 178.494 177.300 0.141 0.000 1.186 112 P CA 0.878 64.060 63.100 0.136 0.000 0.767 112 P CB 1.074 32.825 31.700 0.085 0.000 0.820 113 T N 0.941 115.557 114.554 0.103 0.000 2.527 113 T HA -0.264 4.086 4.350 0.000 0.000 0.258 113 T C 2.008 176.732 174.700 0.039 0.000 1.175 113 T CA 1.858 64.004 62.100 0.076 0.000 1.168 113 T CB -1.923 66.974 68.868 0.047 0.000 0.860 113 T HN 0.571 nan 8.240 nan 0.000 0.429 114 G N 0.198 109.013 108.800 0.025 0.000 2.807 114 G HA2 0.042 4.002 3.960 0.000 0.000 0.207 114 G HA3 0.042 4.002 3.960 0.000 0.000 0.207 114 G C 1.580 176.462 174.900 -0.030 0.000 1.151 114 G CA 0.841 45.928 45.100 -0.022 0.000 0.800 114 G HN 0.616 nan 8.290 nan 0.000 0.523 115 S N -0.838 114.892 115.700 0.050 0.000 2.362 115 S HA 0.062 4.532 4.470 0.000 0.000 0.221 115 S C 1.109 175.768 174.600 0.098 0.000 1.032 115 S CA 0.219 58.514 58.200 0.158 0.000 0.973 115 S CB 0.010 63.392 63.200 0.305 0.000 0.849 115 S HN 0.001 nan 8.310 nan 0.000 0.465 116 V N 2.507 122.369 119.914 -0.087 0.000 2.465 116 V HA 0.399 4.519 4.120 0.000 0.000 0.279 116 V C -1.065 174.862 176.094 -0.278 0.000 1.045 116 V CA -0.544 61.616 62.300 -0.232 0.000 0.938 116 V CB 0.568 32.106 31.823 -0.474 0.000 0.986 116 V HN 0.381 nan 8.190 nan 0.000 0.467 117 Y N 3.871 124.041 120.300 -0.216 0.000 2.409 117 Y HA 0.646 5.196 4.550 0.000 0.000 0.339 117 Y C -0.411 175.286 175.900 -0.338 0.000 1.033 117 Y CA -1.219 56.812 58.100 -0.117 0.000 1.094 117 Y CB 1.577 40.030 38.460 -0.011 0.000 1.210 117 Y HN 0.491 nan 8.280 nan 0.000 0.456 118 F N 3.075 123.050 119.950 0.042 0.000 2.366 118 F HA 0.456 4.983 4.527 0.000 0.000 0.366 118 F C -0.337 175.422 175.800 -0.070 0.000 1.096 118 F CA -1.264 56.769 58.000 0.055 0.000 1.060 118 F CB 0.746 39.765 39.000 0.032 0.000 1.282 118 F HN 0.101 nan 8.300 nan 0.000 0.450 119 K N 2.728 122.997 120.400 -0.219 0.000 2.213 119 K HA 0.311 4.631 4.320 0.000 0.000 0.270 119 K C -0.151 176.149 176.600 -0.500 0.000 1.002 119 K CA -0.467 55.636 56.287 -0.308 0.000 0.868 119 K CB 1.193 33.455 32.500 -0.396 0.000 1.093 119 K HN 0.597 nan 8.250 nan 0.000 0.454 120 E N 3.238 123.212 120.200 -0.377 0.000 1.993 120 E HA 0.080 4.430 4.350 0.000 0.000 0.271 120 E C -0.649 175.876 176.600 -0.125 0.000 1.008 120 E CA -0.598 55.537 56.400 -0.440 0.000 0.814 120 E CB 0.105 29.695 29.700 -0.183 0.000 1.098 120 E HN 0.388 nan 8.360 nan 0.000 0.407 121 Y N 0.158 120.393 120.300 -0.108 0.000 2.316 121 Y HA 0.222 4.772 4.550 0.000 0.000 0.331 121 Y C 1.292 177.208 175.900 0.028 0.000 1.083 121 Y CA -0.778 57.349 58.100 0.046 0.000 1.206 121 Y CB 0.787 39.303 38.460 0.093 0.000 1.195 121 Y HN 0.249 nan 8.280 nan 0.000 0.497 122 T N -1.437 113.189 114.554 0.120 0.000 3.100 122 T HA 0.118 4.468 4.350 0.000 0.000 0.253 122 T C -0.269 174.505 174.700 0.123 0.000 1.118 122 T CA 0.429 62.540 62.100 0.018 0.000 1.058 122 T CB -0.411 68.479 68.868 0.036 0.000 0.953 122 T HN 0.828 nan 8.240 nan 0.000 0.515 123 D N -0.518 120.085 120.400 0.338 0.000 2.609 123 D HA 0.281 4.921 4.640 0.000 0.000 0.239 123 D C 0.671 177.232 176.300 0.435 0.000 1.229 123 D CA -1.095 53.106 54.000 0.335 0.000 0.808 123 D CB 0.611 41.524 40.800 0.188 0.000 1.448 123 D HN 0.073 nan 8.370 nan 0.000 0.433 124 I N 0.624 121.374 120.570 0.301 0.000 2.394 124 I HA -0.169 4.001 4.170 0.000 0.000 0.251 124 I C 2.397 178.600 176.117 0.144 0.000 1.136 124 I CA 1.473 62.871 61.300 0.165 0.000 1.425 124 I CB -0.261 37.813 38.000 0.123 0.000 1.079 124 I HN 0.575 nan 8.210 nan 0.000 0.425 125 A N -0.195 122.701 122.820 0.126 0.000 1.872 125 A HA -0.196 4.124 4.320 0.000 0.000 0.214 125 A C 2.500 180.126 177.584 0.070 0.000 1.187 125 A CA 2.021 54.103 52.037 0.076 0.000 0.614 125 A CB -0.707 18.332 19.000 0.064 0.000 0.826 125 A HN 0.360 nan 8.150 nan 0.000 0.442 126 S N -1.420 114.354 115.700 0.123 0.000 2.368 126 S HA -0.136 4.334 4.470 0.000 0.000 0.224 126 S C 1.794 176.460 174.600 0.109 0.000 1.029 126 S CA 1.477 59.742 58.200 0.108 0.000 0.988 126 S CB -0.547 62.735 63.200 0.138 0.000 0.838 126 S HN 0.587 nan 8.310 nan 0.000 0.462 127 F N 3.180 123.141 119.950 0.018 0.000 2.126 127 F HA -0.137 4.390 4.527 0.000 0.000 0.299 127 F C 2.502 178.229 175.800 -0.122 0.000 1.096 127 F CA 2.056 60.016 58.000 -0.067 0.000 1.255 127 F CB -0.987 37.825 39.000 -0.314 0.000 0.997 127 F HN 0.387 nan 8.300 nan 0.000 0.479 128 S N -0.255 115.313 115.700 -0.221 0.000 2.400 128 S HA -0.166 4.304 4.470 0.000 0.000 0.232 128 S C 1.919 176.342 174.600 -0.294 0.000 1.025 128 S CA 1.463 59.475 58.200 -0.312 0.000 0.993 128 S CB -1.377 61.754 63.200 -0.115 0.000 0.808 128 S HN 0.251 nan 8.310 nan 0.000 0.478 129 V N 2.444 122.245 119.914 -0.188 0.000 2.232 129 V HA -0.076 4.044 4.120 0.000 0.000 0.239 129 V C 2.566 178.556 176.094 -0.172 0.000 1.040 129 V CA 2.000 64.211 62.300 -0.147 0.000 0.996 129 V CB -0.872 30.906 31.823 -0.075 0.000 0.638 129 V HN 0.467 nan 8.190 nan 0.000 0.453 130 D N 0.482 120.806 120.400 -0.128 0.000 2.363 130 D HA -0.014 4.626 4.640 0.000 0.000 0.220 130 D C -1.381 174.857 176.300 -0.102 0.000 0.994 130 D CA -0.426 53.527 54.000 -0.078 0.000 0.890 130 D CB -0.826 39.972 40.800 -0.003 0.000 0.906 130 D HN 0.374 nan 8.370 nan 0.000 0.530 131 P HA -0.093 nan 4.420 nan 0.000 0.191 131 P C -0.713 176.441 177.300 -0.244 0.000 1.337 131 P CA 0.293 63.142 63.100 -0.418 0.000 0.945 131 P CB -1.232 29.879 31.700 -0.981 0.000 1.664 132 Q N 1.145 120.892 119.800 -0.088 0.000 2.344 132 Q HA 0.239 4.579 4.340 0.000 0.000 0.253 132 Q C 0.315 176.351 176.000 0.060 0.000 1.050 132 Q CA -0.504 55.285 55.803 -0.024 0.000 0.912 132 Q CB 0.566 29.312 28.738 0.013 0.000 1.258 132 Q HN 0.406 nan 8.270 nan 0.000 0.443 133 L N 3.247 124.480 121.223 0.015 0.000 2.562 133 L HA -0.103 4.237 4.340 0.000 0.000 0.271 133 L C 0.779 177.748 176.870 0.166 0.000 1.167 133 L CA 0.148 55.041 54.840 0.088 0.000 0.917 133 L CB -0.128 41.927 42.059 -0.007 0.000 1.187 133 L HN 0.749 nan 8.230 nan 0.000 0.482 134 Y N 4.618 125.006 120.300 0.147 0.000 2.347 134 Y HA -0.013 4.537 4.550 0.000 0.000 0.294 134 Y C 1.430 177.298 175.900 -0.053 0.000 1.117 134 Y CA -0.155 57.953 58.100 0.014 0.000 1.184 134 Y CB 0.415 38.857 38.460 -0.029 0.000 1.047 134 Y HN 0.707 nan 8.280 nan 0.000 0.546 135 c N -0.176 118.396 118.600 -0.047 0.000 2.407 135 c HA 0.389 4.959 4.570 0.000 0.000 0.366 135 c C 1.580 175.632 174.090 -0.063 0.000 1.213 135 c CA -0.747 55.494 56.329 -0.146 0.000 2.011 135 c CB 1.200 43.721 42.510 0.018 0.000 2.306 135 c HN 0.441 nan 8.230 nan 0.000 0.527 136 D N 0.161 120.527 120.400 -0.056 0.000 2.126 136 D HA -0.096 4.544 4.640 0.000 0.000 0.190 136 D C -0.026 176.133 176.300 -0.236 0.000 1.001 136 D CA 2.137 56.063 54.000 -0.123 0.000 0.841 136 D CB -0.293 40.498 40.800 -0.015 0.000 0.949 136 D HN 0.754 nan 8.370 nan 0.000 0.446 137 Y N 0.352 120.687 120.300 0.058 0.000 2.341 137 Y HA 0.358 4.908 4.550 0.000 0.000 0.338 137 Y C 0.275 176.223 175.900 0.081 0.000 0.965 137 Y CA -0.779 57.360 58.100 0.064 0.000 1.108 137 Y CB 1.184 39.685 38.460 0.068 0.000 1.180 137 Y HN -0.237 nan 8.280 nan 0.000 0.458 138 N N 2.560 121.401 118.700 0.235 0.000 2.407 138 N HA 0.417 5.157 4.740 0.000 0.000 0.277 138 N C -1.658 174.002 175.510 0.250 0.000 0.995 138 N CA -0.495 52.730 53.050 0.293 0.000 0.903 138 N CB 3.011 41.654 38.487 0.260 0.000 1.218 138 N HN 0.433 nan 8.380 nan 0.000 0.487 139 V N 2.848 122.927 119.914 0.275 0.000 2.407 139 V HA 0.396 4.516 4.120 0.000 0.000 0.291 139 V C -0.832 175.435 176.094 0.288 0.000 1.018 139 V CA -0.581 61.848 62.300 0.214 0.000 0.842 139 V CB 1.460 33.370 31.823 0.146 0.000 0.996 139 V HN 0.351 nan 8.190 nan 0.000 0.426 140 V N 8.331 128.383 119.914 0.230 0.000 2.394 140 V HA 0.566 4.686 4.120 0.000 0.000 0.282 140 V C -0.569 175.627 176.094 0.169 0.000 1.031 140 V CA -0.575 61.850 62.300 0.208 0.000 0.881 140 V CB 1.577 33.425 31.823 0.040 0.000 0.982 140 V HN 0.832 nan 8.190 nan 0.000 0.451 141 L N 8.057 129.428 121.223 0.246 0.000 2.265 141 L HA 0.552 4.892 4.340 0.000 0.000 0.288 141 L C 0.086 177.160 176.870 0.341 0.000 1.058 141 L CA 0.556 55.564 54.840 0.279 0.000 0.809 141 L CB 1.119 43.374 42.059 0.328 0.000 1.179 141 L HN 0.616 nan 8.230 nan 0.000 0.429 142 M N 4.386 124.145 119.600 0.265 0.000 2.134 142 M HA 0.344 4.824 4.480 0.000 0.000 0.310 142 M C -0.357 176.098 176.300 0.258 0.000 0.966 142 M CA -0.527 54.928 55.300 0.258 0.000 0.922 142 M CB 1.831 34.510 32.600 0.132 0.000 1.537 142 M HN 0.350 nan 8.290 nan 0.000 0.424 143 K N 3.861 124.448 120.400 0.312 0.000 2.240 143 K HA 0.236 4.556 4.320 0.000 0.000 0.271 143 K C -1.053 175.661 176.600 0.191 0.000 1.018 143 K CA -0.411 56.004 56.287 0.214 0.000 0.874 143 K CB 0.989 33.632 32.500 0.238 0.000 1.098 143 K HN 0.791 nan 8.250 nan 0.000 0.458 144 Y N 4.770 125.063 120.300 -0.012 0.000 2.846 144 Y HA -0.152 4.398 4.550 0.000 0.000 0.352 144 Y C -0.803 175.069 175.900 -0.047 0.000 1.298 144 Y CA -0.017 58.068 58.100 -0.026 0.000 1.634 144 Y CB 0.377 38.811 38.460 -0.042 0.000 1.214 144 Y HN 0.466 nan 8.280 nan 0.000 0.529 145 D N 6.380 127.111 120.400 0.551 0.000 2.453 145 D HA 0.260 4.900 4.640 0.000 0.000 0.238 145 D C 0.634 177.131 176.300 0.329 0.000 1.088 145 D CA -0.017 54.198 54.000 0.359 0.000 0.854 145 D CB 1.795 42.699 40.800 0.173 0.000 1.076 145 D HN 0.749 nan 8.370 nan 0.000 0.533 146 A N 1.817 124.982 122.820 0.575 0.000 2.019 146 A HA -0.127 4.193 4.320 0.000 0.000 0.219 146 A C 1.900 179.534 177.584 0.083 0.000 1.164 146 A CA 1.337 53.569 52.037 0.325 0.000 0.644 146 A CB -0.140 19.190 19.000 0.550 0.000 0.805 146 A HN 0.462 nan 8.150 nan 0.000 0.449 147 T N -0.094 114.517 114.554 0.095 0.000 3.014 147 T HA 0.137 4.487 4.350 0.000 0.000 0.263 147 T C 1.296 176.014 174.700 0.031 0.000 1.078 147 T CA 0.682 62.812 62.100 0.050 0.000 1.135 147 T CB -0.162 68.737 68.868 0.052 0.000 0.895 147 T HN 0.363 nan 8.240 nan 0.000 0.480 148 L N 1.243 122.488 121.223 0.038 0.000 2.611 148 L HA 0.217 4.557 4.340 0.000 0.000 0.229 148 L C 2.441 179.310 176.870 -0.001 0.000 1.137 148 L CA 0.075 54.932 54.840 0.029 0.000 0.901 148 L CB -0.468 41.625 42.059 0.057 0.000 1.098 148 L HN 0.279 nan 8.230 nan 0.000 0.456 149 Q N 1.057 120.832 119.800 -0.042 0.000 2.065 149 Q HA -0.304 4.036 4.340 0.000 0.000 0.213 149 Q C 2.177 178.152 176.000 -0.042 0.000 1.012 149 Q CA 2.265 58.019 55.803 -0.081 0.000 0.876 149 Q CB -0.143 28.523 28.738 -0.120 0.000 0.954 149 Q HN 0.471 nan 8.270 nan 0.000 0.413 150 L N 0.984 122.192 121.223 -0.025 0.000 2.201 150 L HA -0.151 4.189 4.340 0.000 0.000 0.212 150 L C 1.426 178.294 176.870 -0.003 0.000 1.105 150 L CA 1.757 56.590 54.840 -0.012 0.000 0.775 150 L CB -0.299 41.756 42.059 -0.005 0.000 0.913 150 L HN 0.239 nan 8.230 nan 0.000 0.440 151 D N -0.768 119.633 120.400 0.003 0.000 2.144 151 D HA -0.198 4.442 4.640 0.000 0.000 0.200 151 D C 2.217 178.525 176.300 0.013 0.000 0.978 151 D CA 1.599 55.605 54.000 0.011 0.000 0.833 151 D CB -0.135 40.680 40.800 0.025 0.000 0.961 151 D HN 0.404 nan 8.370 nan 0.000 0.470 152 M N 0.431 120.040 119.600 0.015 0.000 2.132 152 M HA -0.106 4.374 4.480 0.000 0.000 0.263 152 M C 2.295 178.604 176.300 0.015 0.000 1.065 152 M CA 0.996 56.308 55.300 0.020 0.000 1.122 152 M CB -0.166 32.439 32.600 0.008 0.000 1.365 152 M HN -0.111 nan 8.290 nan 0.000 0.411 153 S N 0.513 116.215 115.700 0.003 0.000 2.356 153 S HA -0.129 4.341 4.470 0.000 0.000 0.223 153 S C 1.715 176.326 174.600 0.018 0.000 1.032 153 S CA 1.266 59.471 58.200 0.008 0.000 1.005 153 S CB -0.417 62.784 63.200 0.000 0.000 0.867 153 S HN 0.499 nan 8.310 nan 0.000 0.449 154 E N 0.732 120.935 120.200 0.005 0.000 2.106 154 E HA -0.104 4.246 4.350 0.000 0.000 0.192 154 E C 2.080 178.664 176.600 -0.027 0.000 0.984 154 E CA 0.787 57.180 56.400 -0.012 0.000 0.806 154 E CB -0.264 29.419 29.700 -0.028 0.000 0.750 154 E HN 0.271 nan 8.360 nan 0.000 0.458 155 L N 0.986 122.199 121.223 -0.018 0.000 2.109 155 L HA -0.056 4.284 4.340 0.000 0.000 0.207 155 L C 2.234 179.110 176.870 0.010 0.000 1.086 155 L CA 1.602 56.424 54.840 -0.030 0.000 0.760 155 L CB -0.421 41.649 42.059 0.018 0.000 0.910 155 L HN 0.014 nan 8.230 nan 0.000 0.437 156 A N -0.773 122.072 122.820 0.042 0.000 1.877 156 A HA -0.271 4.049 4.320 0.000 0.000 0.216 156 A C 2.110 179.745 177.584 0.085 0.000 1.186 156 A CA 1.793 53.867 52.037 0.061 0.000 0.620 156 A CB -1.045 17.986 19.000 0.052 0.000 0.822 156 A HN 0.509 nan 8.150 nan 0.000 0.443 157 D N -0.306 120.153 120.400 0.099 0.000 2.190 157 D HA -0.143 4.497 4.640 0.000 0.000 0.200 157 D C 1.732 178.246 176.300 0.357 0.000 0.992 157 D CA 1.245 55.361 54.000 0.194 0.000 0.854 157 D CB -0.168 40.743 40.800 0.185 0.000 0.936 157 D HN 0.468 nan 8.370 nan 0.000 0.462 158 L N -0.510 120.818 121.223 0.176 0.000 2.102 158 L HA 0.023 4.363 4.340 0.000 0.000 0.202 158 L C 2.537 179.514 176.870 0.179 0.000 1.076 158 L CA 0.445 55.364 54.840 0.132 0.000 0.761 158 L CB -0.153 41.801 42.059 -0.175 0.000 0.921 158 L HN 0.056 nan 8.230 nan 0.000 0.444 159 I N -0.310 120.297 120.570 0.063 0.000 2.193 159 I HA -0.272 3.898 4.170 0.000 0.000 0.240 159 I C 2.288 178.446 176.117 0.068 0.000 1.084 159 I CA 1.222 62.543 61.300 0.035 0.000 1.365 159 I CB -0.175 37.831 38.000 0.010 0.000 1.064 159 I HN 0.185 nan 8.210 nan 0.000 0.410 160 L N 0.291 121.561 121.223 0.078 0.000 2.353 160 L HA -0.144 4.196 4.340 0.000 0.000 0.220 160 L C 0.424 177.311 176.870 0.029 0.000 1.133 160 L CA 1.035 55.907 54.840 0.054 0.000 0.798 160 L CB -0.703 41.387 42.059 0.052 0.000 0.922 160 L HN 0.353 nan 8.230 nan 0.000 0.445 161 N N -1.135 117.598 118.700 0.056 0.000 2.457 161 N HA 0.250 4.990 4.740 0.000 0.000 0.290 161 N C -0.670 174.776 175.510 -0.107 0.000 1.232 161 N CA -0.733 52.264 53.050 -0.088 0.000 0.852 161 N CB 1.408 39.751 38.487 -0.242 0.000 1.313 161 N HN -0.156 nan 8.380 nan 0.000 0.522 162 E N 0.657 120.700 120.200 -0.262 0.000 2.146 162 E HA 0.287 4.637 4.350 0.000 0.000 0.282 162 E C -1.782 174.639 176.600 -0.300 0.000 0.989 162 E CA -0.294 55.999 56.400 -0.179 0.000 0.799 162 E CB 0.443 30.052 29.700 -0.152 0.000 1.088 162 E HN 0.324 nan 8.360 nan 0.000 0.397 163 W N 4.027 125.303 121.300 -0.040 0.000 2.761 163 W HA 0.542 5.202 4.660 0.000 0.000 0.340 163 W C -1.125 175.372 176.519 -0.035 0.000 1.072 163 W CA -0.984 56.339 57.345 -0.037 0.000 1.215 163 W CB 1.439 30.875 29.460 -0.040 0.000 1.420 163 W HN 0.361 nan 8.180 nan 0.000 0.519 164 L N 3.876 125.249 121.223 0.250 0.000 2.376 164 L HA 0.732 5.072 4.340 0.000 0.000 0.275 164 L C -1.049 175.912 176.870 0.151 0.000 0.987 164 L CA -0.339 54.578 54.840 0.128 0.000 0.828 164 L CB 0.758 42.848 42.059 0.052 0.000 1.249 164 L HN 0.532 nan 8.230 nan 0.000 0.409 165 c N 2.940 121.593 118.600 0.087 0.000 2.889 165 c HA 0.736 5.306 4.570 0.000 0.000 0.307 165 c C -0.520 173.573 174.090 0.005 0.000 1.251 165 c CA -1.007 55.350 56.329 0.047 0.000 1.593 165 c CB 2.097 44.615 42.510 0.012 0.000 2.104 165 c HN 0.821 nan 8.230 nan 0.000 0.476 166 N N 1.183 119.872 118.700 -0.018 0.000 2.405 166 N HA 0.631 5.371 4.740 0.000 0.000 0.285 166 N C -3.091 172.376 175.510 -0.072 0.000 1.262 166 N CA -0.869 52.156 53.050 -0.042 0.000 0.773 166 N CB 2.075 40.535 38.487 -0.044 0.000 1.490 166 N HN 0.453 nan 8.380 nan 0.000 0.486 167 P HA 0.409 nan 4.420 nan 0.000 0.286 167 P C -0.986 176.240 177.300 -0.124 0.000 1.261 167 P CA -0.282 62.763 63.100 -0.091 0.000 0.821 167 P CB 1.287 32.950 31.700 -0.061 0.000 1.013 168 M N 1.579 121.084 119.600 -0.158 0.000 2.383 168 M HA 0.278 4.758 4.480 0.000 0.000 0.325 168 M C -0.047 176.239 176.300 -0.024 0.000 1.092 168 M CA -0.394 54.792 55.300 -0.190 0.000 0.961 168 M CB 1.914 34.206 32.600 -0.514 0.000 1.672 168 M HN 0.218 nan 8.290 nan 0.000 0.438 169 D N 3.592 124.047 120.400 0.093 0.000 2.485 169 D HA 0.301 4.941 4.640 0.000 0.000 0.229 169 D C 0.810 177.235 176.300 0.208 0.000 1.101 169 D CA -0.132 53.950 54.000 0.137 0.000 0.906 169 D CB 0.609 41.507 40.800 0.164 0.000 1.019 169 D HN 0.623 nan 8.370 nan 0.000 0.516 170 I N 1.415 122.088 120.570 0.171 0.000 2.315 170 I HA -0.297 3.873 4.170 0.000 0.000 0.251 170 I C 2.062 178.206 176.117 0.045 0.000 1.125 170 I CA 0.934 62.307 61.300 0.121 0.000 1.392 170 I CB -0.080 37.962 38.000 0.071 0.000 1.065 170 I HN 0.307 nan 8.210 nan 0.000 0.424 171 T N 1.221 115.802 114.554 0.044 0.000 2.614 171 T HA -0.081 4.269 4.350 0.000 0.000 0.263 171 T C 1.703 176.386 174.700 -0.028 0.000 1.055 171 T CA 1.102 63.206 62.100 0.006 0.000 1.162 171 T CB -0.102 68.772 68.868 0.010 0.000 0.863 171 T HN 0.109 nan 8.240 nan 0.000 0.414 172 L N -0.914 120.297 121.223 -0.021 0.000 2.509 172 L HA 0.319 4.659 4.340 0.000 0.000 0.222 172 L C -0.423 176.128 176.870 -0.533 0.000 1.123 172 L CA 0.816 55.500 54.840 -0.259 0.000 0.856 172 L CB -0.994 40.934 42.059 -0.218 0.000 0.985 172 L HN 0.344 nan 8.230 nan 0.000 0.456 173 Y N -0.894 119.432 120.300 0.043 0.000 2.399 173 Y HA 0.334 4.884 4.550 0.000 0.000 0.327 173 Y C -0.285 175.587 175.900 -0.048 0.000 1.111 173 Y CA -1.719 56.389 58.100 0.012 0.000 1.047 173 Y CB 1.070 39.531 38.460 0.002 0.000 1.259 173 Y HN 0.049 nan 8.280 nan 0.000 0.434 174 Y N 2.325 122.623 120.300 -0.003 0.000 2.327 174 Y HA 0.701 5.251 4.550 0.000 0.000 0.336 174 Y C -0.921 174.901 175.900 -0.129 0.000 1.035 174 Y CA -1.536 56.444 58.100 -0.201 0.000 1.165 174 Y CB 0.265 38.662 38.460 -0.104 0.000 1.181 174 Y HN 0.499 nan 8.280 nan 0.000 0.494 175 Y N 1.049 121.387 120.300 0.062 0.000 2.654 175 Y HA 0.742 5.292 4.550 0.000 0.000 0.328 175 Y C -0.539 175.480 175.900 0.199 0.000 1.174 175 Y CA -1.643 56.477 58.100 0.034 0.000 1.293 175 Y CB 0.789 39.244 38.460 -0.010 0.000 1.464 175 Y HN 0.664 nan 8.280 nan 0.000 0.559 176 Q N -0.665 119.387 119.800 0.419 0.000 2.353 176 Q HA 0.466 4.806 4.340 0.000 0.000 0.275 176 Q C -1.934 174.183 176.000 0.194 0.000 1.029 176 Q CA -1.067 54.859 55.803 0.204 0.000 0.848 176 Q CB 2.267 31.033 28.738 0.046 0.000 1.390 176 Q HN 0.727 nan 8.270 nan 0.000 0.401 177 Q N 0.845 120.637 119.800 -0.013 0.000 2.230 177 Q HA 0.356 4.696 4.340 0.000 0.000 0.248 177 Q C -0.077 175.896 176.000 -0.046 0.000 0.915 177 Q CA -0.072 55.688 55.803 -0.072 0.000 0.900 177 Q CB 1.677 30.232 28.738 -0.304 0.000 1.229 177 Q HN 0.829 nan 8.270 nan 0.000 0.439 178 T N -0.300 114.241 114.554 -0.022 0.000 3.004 178 T HA 0.007 4.357 4.350 0.000 0.000 0.243 178 T C 0.068 174.751 174.700 -0.028 0.000 1.020 178 T CA 0.654 62.744 62.100 -0.017 0.000 1.145 178 T CB 0.188 69.054 68.868 -0.003 0.000 0.876 178 T HN 0.698 nan 8.240 nan 0.000 0.449 179 D N 0.535 120.916 120.400 -0.032 0.000 2.714 179 D HA 0.142 4.782 4.640 0.000 0.000 0.278 179 D C 0.449 176.724 176.300 -0.042 0.000 1.102 179 D CA -0.574 53.405 54.000 -0.034 0.000 1.108 179 D CB 1.138 41.921 40.800 -0.029 0.000 1.444 179 D HN 0.265 nan 8.370 nan 0.000 0.568 180 E N -0.602 119.575 120.200 -0.039 0.000 2.510 180 E HA -0.046 4.304 4.350 0.000 0.000 0.202 180 E C 0.619 177.195 176.600 -0.039 0.000 1.072 180 E CA 0.666 57.042 56.400 -0.039 0.000 0.883 180 E CB -0.160 29.518 29.700 -0.036 0.000 0.818 180 E HN 0.433 nan 8.360 nan 0.000 0.548 181 A N 0.701 123.497 122.820 -0.040 0.000 2.469 181 A HA 0.155 4.475 4.320 0.000 0.000 0.245 181 A C 0.314 177.900 177.584 0.004 0.000 1.221 181 A CA -0.460 51.550 52.037 -0.044 0.000 0.946 181 A CB 0.265 19.219 19.000 -0.076 0.000 1.049 181 A HN 0.131 nan 8.150 nan 0.000 0.529 182 N N 1.567 120.269 118.700 0.003 0.000 2.457 182 N HA 0.317 5.057 4.740 0.000 0.000 0.250 182 N C -0.986 174.516 175.510 -0.014 0.000 0.982 182 N CA 0.089 53.156 53.050 0.028 0.000 0.941 182 N CB 0.495 38.984 38.487 0.003 0.000 1.120 182 N HN 0.058 nan 8.380 nan 0.000 0.505 183 K N 1.947 122.399 120.400 0.087 0.000 2.395 183 K HA 0.418 4.738 4.320 0.000 0.000 0.247 183 K C -0.833 175.832 176.600 0.109 0.000 0.973 183 K CA -0.512 55.780 56.287 0.008 0.000 0.828 183 K CB 1.587 34.176 32.500 0.149 0.000 1.272 183 K HN 0.417 nan 8.250 nan 0.000 0.439 184 W N 2.824 124.119 121.300 -0.008 0.000 2.288 184 W HA 0.428 5.088 4.660 0.000 0.000 0.325 184 W C -0.013 176.440 176.519 -0.110 0.000 1.019 184 W CA -0.958 56.350 57.345 -0.062 0.000 1.403 184 W CB -0.313 29.137 29.460 -0.017 0.000 1.226 184 W HN 0.282 nan 8.180 nan 0.000 0.391 185 I N 4.357 124.934 120.570 0.011 0.000 2.297 185 I HA 0.146 4.316 4.170 0.000 0.000 0.291 185 I C 0.427 176.483 176.117 -0.102 0.000 1.033 185 I CA -0.095 61.120 61.300 -0.142 0.000 1.253 185 I CB 0.434 38.196 38.000 -0.397 0.000 1.396 185 I HN 0.130 nan 8.210 nan 0.000 0.476 186 S N 7.842 123.506 115.700 -0.060 0.000 2.532 186 S HA 0.907 5.377 4.470 0.000 0.000 0.301 186 S C -0.457 174.104 174.600 -0.065 0.000 1.083 186 S CA -0.868 57.301 58.200 -0.051 0.000 1.025 186 S CB 2.399 65.596 63.200 -0.005 0.000 1.056 186 S HN 0.712 nan 8.310 nan 0.000 0.494 187 M N 0.681 120.242 119.600 -0.066 0.000 2.490 187 M HA 0.785 5.265 4.480 0.000 0.000 0.286 187 M C -0.699 175.571 176.300 -0.050 0.000 1.185 187 M CA -0.318 54.943 55.300 -0.065 0.000 0.912 187 M CB 1.492 34.034 32.600 -0.097 0.000 1.744 187 M HN 1.132 nan 8.290 nan 0.000 0.494 188 G N 1.139 109.916 108.800 -0.037 0.000 2.367 188 G HA2 0.260 4.220 3.960 0.000 0.000 0.272 188 G HA3 0.260 4.220 3.960 0.000 0.000 0.272 188 G C -0.382 174.510 174.900 -0.013 0.000 1.271 188 G CA 0.028 45.112 45.100 -0.026 0.000 0.893 188 G HN 0.748 nan 8.290 nan 0.000 0.485 189 S N -0.637 115.059 115.700 -0.008 0.000 2.365 189 S HA 0.105 4.575 4.470 0.000 0.000 0.221 189 S C 1.300 175.902 174.600 0.002 0.000 1.037 189 S CA 2.002 60.202 58.200 -0.000 0.000 1.060 189 S CB -0.318 62.882 63.200 0.000 0.000 0.974 189 S HN 1.418 nan 8.310 nan 0.000 0.427 190 S N -0.527 115.174 115.700 0.000 0.000 2.721 190 S HA 0.377 4.847 4.470 0.000 0.000 0.264 190 S C -1.044 173.557 174.600 0.002 0.000 1.161 190 S CA -0.667 57.535 58.200 0.003 0.000 1.113 190 S CB 0.851 64.053 63.200 0.004 0.000 1.079 190 S HN 0.422 nan 8.310 nan 0.000 0.479 191 c N 5.067 123.670 118.600 0.004 0.000 2.256 191 c HA 0.685 5.255 4.570 0.000 0.000 0.333 191 c C 0.280 174.380 174.090 0.017 0.000 1.183 191 c CA 0.018 56.351 56.329 0.007 0.000 1.692 191 c CB -0.975 41.538 42.510 0.004 0.000 2.274 191 c HN 0.866 nan 8.230 nan 0.000 0.509 192 T N 7.017 121.581 114.554 0.017 0.000 2.864 192 T HA 0.453 4.803 4.350 0.000 0.000 0.310 192 T C -0.369 174.353 174.700 0.036 0.000 1.040 192 T CA -0.059 62.056 62.100 0.024 0.000 0.977 192 T CB 0.328 69.203 68.868 0.013 0.000 0.976 192 T HN 0.497 nan 8.240 nan 0.000 0.459 193 I N 3.453 124.060 120.570 0.061 0.000 2.339 193 I HA 0.403 4.573 4.170 0.000 0.000 0.290 193 I C 0.197 176.385 176.117 0.118 0.000 0.994 193 I CA -0.792 60.565 61.300 0.094 0.000 1.191 193 I CB 1.268 39.348 38.000 0.134 0.000 1.343 193 I HN 0.276 nan 8.210 nan 0.000 0.458 194 K N 5.396 125.877 120.400 0.134 0.000 2.221 194 K HA 0.763 5.083 4.320 0.000 0.000 0.258 194 K C -1.079 175.715 176.600 0.323 0.000 0.944 194 K CA -0.765 55.642 56.287 0.200 0.000 0.823 194 K CB 3.026 35.627 32.500 0.169 0.000 1.113 194 K HN 0.268 nan 8.250 nan 0.000 0.431 195 V N 1.324 121.398 119.914 0.267 0.000 2.914 195 V HA 0.392 4.512 4.120 0.000 0.000 0.314 195 V C -1.105 174.875 176.094 -0.190 0.000 1.084 195 V CA -0.812 61.580 62.300 0.153 0.000 0.963 195 V CB 1.993 33.895 31.823 0.131 0.000 1.025 195 V HN 0.984 nan 8.190 nan 0.000 0.432 196 c N 6.548 124.900 118.600 -0.412 0.000 2.660 196 c HA 0.552 5.122 4.570 0.000 0.000 0.336 196 c C -2.759 171.088 174.090 -0.405 0.000 1.058 196 c CA -1.869 54.048 56.329 -0.687 0.000 1.368 196 c CB 1.120 42.748 42.510 -1.469 0.000 1.884 196 c HN 0.735 nan 8.230 nan 0.000 0.454 197 P HA 0.187 nan 4.420 nan 0.000 0.267 197 P C -0.960 176.298 177.300 -0.070 0.000 1.205 197 P CA 0.533 63.513 63.100 -0.200 0.000 0.765 197 P CB 0.719 32.278 31.700 -0.236 0.000 0.828 198 L N 3.525 124.785 121.223 0.062 0.000 2.317 198 L HA 0.391 4.731 4.340 0.000 0.000 0.281 198 L C 1.342 178.223 176.870 0.019 0.000 1.024 198 L CA -0.947 53.867 54.840 -0.043 0.000 0.810 198 L CB 1.119 43.076 42.059 -0.169 0.000 1.240 198 L HN 0.437 nan 8.230 nan 0.000 0.427 199 N N -0.111 118.578 118.700 -0.018 0.000 2.364 199 N HA 0.040 4.780 4.740 0.000 0.000 0.264 199 N C 0.573 176.097 175.510 0.023 0.000 1.263 199 N CA -0.164 52.891 53.050 0.008 0.000 0.959 199 N CB 0.659 39.140 38.487 -0.010 0.000 1.204 199 N HN 0.645 nan 8.380 nan 0.000 0.550 200 T N -2.584 111.990 114.554 0.034 0.000 3.541 200 T HA -0.005 4.345 4.350 0.000 0.000 0.255 200 T C 0.545 175.268 174.700 0.039 0.000 1.158 200 T CA 0.537 62.666 62.100 0.048 0.000 1.000 200 T CB -0.274 68.618 68.868 0.041 0.000 1.008 200 T HN 0.461 nan 8.240 nan 0.000 0.568 201 Q N -0.172 119.637 119.800 0.014 0.000 2.157 201 Q HA 0.168 4.508 4.340 0.000 0.000 0.235 201 Q C 0.452 176.436 176.000 -0.027 0.000 0.803 201 Q CA 0.279 56.083 55.803 0.001 0.000 0.967 201 Q CB 0.753 29.485 28.738 -0.011 0.000 1.150 201 Q HN 0.675 nan 8.270 nan 0.000 0.482 202 T N 0.490 115.000 114.554 -0.074 0.000 4.897 202 T HA -0.135 4.215 4.350 0.000 0.000 0.293 202 T C -0.366 174.209 174.700 -0.208 0.000 1.495 202 T CA 0.235 62.199 62.100 -0.227 0.000 2.723 202 T CB -1.301 67.475 68.868 -0.152 0.000 1.638 202 T HN 0.011 nan 8.240 nan 0.000 1.013 203 L N 1.120 122.259 121.223 -0.140 0.000 2.331 203 L HA 0.778 5.118 4.340 0.000 0.000 0.275 203 L C 1.241 178.033 176.870 -0.130 0.000 1.022 203 L CA -0.072 54.699 54.840 -0.115 0.000 0.812 203 L CB 0.865 42.882 42.059 -0.070 0.000 1.257 203 L HN 0.305 nan 8.230 nan 0.000 0.435 204 G N 1.703 110.424 108.800 -0.132 0.000 2.636 204 G HA2 0.367 4.327 3.960 0.000 0.000 0.246 204 G HA3 0.367 4.327 3.960 0.000 0.000 0.246 204 G C -0.567 174.263 174.900 -0.116 0.000 1.216 204 G CA -0.155 44.852 45.100 -0.156 0.000 0.854 204 G HN 0.635 nan 8.290 nan 0.000 0.572 205 I N 0.799 121.292 120.570 -0.128 0.000 2.563 205 I HA 0.478 4.648 4.170 0.000 0.000 0.276 205 I C 0.823 176.878 176.117 -0.104 0.000 1.074 205 I CA 0.446 61.691 61.300 -0.091 0.000 1.124 205 I CB 0.458 38.418 38.000 -0.066 0.000 1.225 205 I HN 0.993 nan 8.210 nan 0.000 0.482 206 G N 4.787 113.536 108.800 -0.086 0.000 2.141 206 G HA2 -0.230 3.730 3.960 0.000 0.000 0.231 206 G HA3 -0.230 3.730 3.960 0.000 0.000 0.231 206 G C -0.094 174.748 174.900 -0.097 0.000 0.984 206 G CA -0.038 45.015 45.100 -0.078 0.000 0.660 206 G HN 1.012 nan 8.290 nan 0.000 0.525 207 c N -1.785 116.743 118.600 -0.121 0.000 3.312 207 c HA 0.779 5.349 4.570 0.000 0.000 0.332 207 c C -0.471 173.554 174.090 -0.109 0.000 1.340 207 c CA -1.693 54.554 56.329 -0.138 0.000 1.265 207 c CB 1.192 43.511 42.510 -0.317 0.000 1.563 207 c HN 0.527 nan 8.230 nan 0.000 0.471 208 L N 2.278 123.481 121.223 -0.034 0.000 2.276 208 L HA 0.425 4.765 4.340 0.000 0.000 0.286 208 L C 1.672 178.585 176.870 0.072 0.000 1.024 208 L CA 0.032 54.874 54.840 0.004 0.000 0.826 208 L CB 1.824 43.902 42.059 0.032 0.000 1.211 208 L HN 1.019 nan 8.230 nan 0.000 0.422 209 T N -2.748 111.807 114.554 0.002 0.000 3.093 209 T HA -0.156 4.194 4.350 0.000 0.000 0.270 209 T C 1.297 176.085 174.700 0.147 0.000 1.170 209 T CA 1.586 63.726 62.100 0.068 0.000 1.072 209 T CB -0.407 68.432 68.868 -0.049 0.000 0.863 209 T HN 0.646 nan 8.240 nan 0.000 0.562 210 T N 0.524 115.144 114.554 0.111 0.000 3.033 210 T HA 0.111 4.461 4.350 0.000 0.000 0.248 210 T C 0.359 175.091 174.700 0.053 0.000 1.040 210 T CA 0.245 62.382 62.100 0.062 0.000 1.133 210 T CB 0.063 68.947 68.868 0.026 0.000 0.895 210 T HN 0.369 nan 8.240 nan 0.000 0.465 211 D N 1.899 122.357 120.400 0.096 0.000 2.453 211 D HA 0.216 4.856 4.640 0.000 0.000 0.238 211 D C 1.053 177.396 176.300 0.071 0.000 1.088 211 D CA -0.253 53.772 54.000 0.042 0.000 0.854 211 D CB 1.462 42.284 40.800 0.036 0.000 1.076 211 D HN 0.149 nan 8.370 nan 0.000 0.533 212 T N 0.638 115.065 114.554 -0.212 0.000 3.139 212 T HA -0.019 4.331 4.350 0.000 0.000 0.267 212 T C 1.493 176.124 174.700 -0.115 0.000 1.164 212 T CA 0.634 62.388 62.100 -0.577 0.000 1.075 212 T CB -0.008 68.398 68.868 -0.770 0.000 0.904 212 T HN 0.289 nan 8.240 nan 0.000 0.540 213 A N 1.727 124.548 122.820 0.002 0.000 2.208 213 A HA 0.159 4.479 4.320 0.000 0.000 0.209 213 A C 2.382 180.025 177.584 0.099 0.000 1.161 213 A CA 0.988 53.045 52.037 0.033 0.000 0.782 213 A CB -0.634 18.373 19.000 0.012 0.000 0.816 213 A HN 0.676 nan 8.150 nan 0.000 0.477 214 T N -4.059 110.611 114.554 0.195 0.000 3.054 214 T HA 0.363 4.713 4.350 0.000 0.000 0.255 214 T C 0.307 175.130 174.700 0.204 0.000 1.035 214 T CA -0.459 61.739 62.100 0.163 0.000 0.941 214 T CB -0.416 68.520 68.868 0.114 0.000 1.026 214 T HN 0.010 nan 8.240 nan 0.000 0.533 215 F N 2.949 122.884 119.950 -0.025 0.000 2.472 215 F HA 0.433 4.960 4.527 0.000 0.000 0.312 215 F C 0.856 176.643 175.800 -0.022 0.000 1.256 215 F CA -0.987 56.996 58.000 -0.027 0.000 1.275 215 F CB 0.386 39.373 39.000 -0.022 0.000 1.228 215 F HN 0.062 nan 8.300 nan 0.000 0.567 216 E N 0.721 120.986 120.200 0.109 0.000 2.129 216 E HA 0.154 4.504 4.350 0.000 0.000 0.268 216 E C -0.885 175.771 176.600 0.094 0.000 0.900 216 E CA -0.563 55.871 56.400 0.056 0.000 0.755 216 E CB 1.238 30.927 29.700 -0.018 0.000 1.117 216 E HN 0.498 nan 8.360 nan 0.000 0.410 217 E N 1.930 122.179 120.200 0.083 0.000 2.290 217 E HA 0.139 4.489 4.350 0.000 0.000 0.277 217 E C 0.531 177.171 176.600 0.066 0.000 1.035 217 E CA -0.190 56.258 56.400 0.079 0.000 0.873 217 E CB 0.663 30.398 29.700 0.059 0.000 1.029 217 E HN 0.357 nan 8.360 nan 0.000 0.419 218 V N 1.353 121.315 119.914 0.081 0.000 3.253 218 V HA 0.686 4.806 4.120 0.000 0.000 0.320 218 V C -0.109 176.027 176.094 0.070 0.000 1.442 218 V CA 0.209 62.554 62.300 0.075 0.000 1.097 218 V CB 0.248 32.130 31.823 0.098 0.000 1.008 218 V HN 0.526 nan 8.190 nan 0.000 0.463 219 A N -0.299 122.559 122.820 0.063 0.000 2.521 219 A HA 0.637 4.957 4.320 0.000 0.000 0.298 219 A C -0.376 177.233 177.584 0.041 0.000 1.044 219 A CA -0.015 52.053 52.037 0.051 0.000 0.911 219 A CB 0.792 19.829 19.000 0.061 0.000 1.376 219 A HN 0.228 nan 8.150 nan 0.000 0.392 220 T N 2.293 116.865 114.554 0.031 0.000 3.053 220 T HA 0.589 4.939 4.350 0.000 0.000 0.363 220 T C 0.540 175.252 174.700 0.020 0.000 1.239 220 T CA 0.738 62.853 62.100 0.025 0.000 1.071 220 T CB 0.641 69.522 68.868 0.022 0.000 1.089 220 T HN 2.358 nan 8.240 nan 0.000 0.527 221 A N 2.595 125.425 122.820 0.018 0.000 2.648 221 A HA -0.119 4.201 4.320 0.000 0.000 0.297 221 A C 0.382 177.975 177.584 0.014 0.000 1.467 221 A CA 0.343 52.388 52.037 0.014 0.000 0.731 221 A CB -1.355 17.653 19.000 0.013 0.000 1.085 221 A HN 0.603 nan 8.150 nan 0.000 0.437 222 E N -0.302 119.906 120.200 0.014 0.000 2.254 222 E HA 0.426 4.776 4.350 0.000 0.000 0.261 222 E C 0.847 177.449 176.600 0.004 0.000 1.051 222 E CA -0.675 55.731 56.400 0.011 0.000 0.902 222 E CB 0.704 30.410 29.700 0.010 0.000 1.168 222 E HN 0.470 nan 8.360 nan 0.000 0.423 223 K N -0.198 120.203 120.400 0.001 0.000 2.352 223 K HA 0.165 4.485 4.320 0.000 0.000 0.194 223 K C -0.075 176.507 176.600 -0.029 0.000 1.038 223 K CA 0.078 56.361 56.287 -0.006 0.000 1.023 223 K CB 0.453 32.958 32.500 0.008 0.000 0.840 223 K HN 0.145 nan 8.250 nan 0.000 0.519 224 L N 0.217 121.420 121.223 -0.033 0.000 2.588 224 L HA 0.349 4.689 4.340 0.000 0.000 0.263 224 L C -1.999 174.844 176.870 -0.045 0.000 0.935 224 L CA -0.589 54.215 54.840 -0.061 0.000 0.891 224 L CB 2.268 44.278 42.059 -0.081 0.000 1.318 224 L HN -0.327 nan 8.230 nan 0.000 0.409 225 V N 6.308 126.192 119.914 -0.051 0.000 2.668 225 V HA 0.498 4.618 4.120 0.000 0.000 0.304 225 V C -0.493 175.580 176.094 -0.035 0.000 1.071 225 V CA -0.331 61.954 62.300 -0.024 0.000 0.894 225 V CB 2.092 33.923 31.823 0.013 0.000 1.008 225 V HN 0.614 nan 8.190 nan 0.000 0.425 226 I N 4.293 124.843 120.570 -0.033 0.000 2.347 226 I HA 0.320 4.490 4.170 0.000 0.000 0.283 226 I C 0.306 176.435 176.117 0.019 0.000 1.058 226 I CA -0.089 61.188 61.300 -0.038 0.000 1.202 226 I CB 1.501 39.463 38.000 -0.063 0.000 1.386 226 I HN 0.573 nan 8.210 nan 0.000 0.475 227 T N 3.478 118.075 114.554 0.073 0.000 2.889 227 T HA 0.204 4.554 4.350 0.000 0.000 0.291 227 T C -0.320 174.350 174.700 -0.050 0.000 0.995 227 T CA -0.515 61.636 62.100 0.086 0.000 1.092 227 T CB 1.589 70.614 68.868 0.261 0.000 0.954 227 T HN 0.460 nan 8.240 nan 0.000 0.506 228 D N 2.011 122.362 120.400 -0.082 0.000 2.757 228 D HA 0.463 5.103 4.640 0.000 0.000 0.249 228 D C -0.956 175.249 176.300 -0.158 0.000 1.168 228 D CA -0.450 53.449 54.000 -0.170 0.000 0.870 228 D CB 1.914 42.664 40.800 -0.083 0.000 1.411 228 D HN 0.314 nan 8.370 nan 0.000 0.525 229 V N 1.634 121.392 119.914 -0.260 0.000 3.046 229 V HA 0.374 4.494 4.120 0.000 0.000 0.316 229 V C 0.513 176.571 176.094 -0.058 0.000 1.104 229 V CA -1.112 61.139 62.300 -0.082 0.000 1.006 229 V CB 1.773 33.637 31.823 0.068 0.000 1.058 229 V HN 0.400 nan 8.190 nan 0.000 0.440 230 V N 2.341 122.286 119.914 0.050 0.000 2.506 230 V HA -0.036 4.084 4.120 0.000 0.000 0.296 230 V C 0.520 176.601 176.094 -0.022 0.000 1.004 230 V CA 0.403 62.717 62.300 0.022 0.000 1.150 230 V CB -0.646 31.214 31.823 0.062 0.000 0.911 230 V HN 0.838 nan 8.190 nan 0.000 0.476 231 D N 4.640 125.009 120.400 -0.051 0.000 2.525 231 D HA 0.192 4.832 4.640 0.000 0.000 0.235 231 D C 1.161 177.438 176.300 -0.038 0.000 1.137 231 D CA 1.622 55.584 54.000 -0.064 0.000 0.868 231 D CB 1.011 41.780 40.800 -0.052 0.000 1.180 231 D HN 1.030 nan 8.370 nan 0.000 0.465 232 G N 1.095 109.869 108.800 -0.043 0.000 2.212 232 G HA2 -0.163 3.797 3.960 0.000 0.000 0.255 232 G HA3 -0.163 3.797 3.960 0.000 0.000 0.255 232 G C -0.203 174.697 174.900 -0.001 0.000 1.062 232 G CA -0.000 45.090 45.100 -0.015 0.000 0.815 232 G HN 0.462 nan 8.290 nan 0.000 0.497 233 V N 0.287 120.178 119.914 -0.037 0.000 2.733 233 V HA 0.448 4.568 4.120 0.000 0.000 0.306 233 V C -0.127 175.920 176.094 -0.080 0.000 1.084 233 V CA -1.601 60.706 62.300 0.013 0.000 0.905 233 V CB 1.925 33.831 31.823 0.138 0.000 1.010 233 V HN 0.321 nan 8.190 nan 0.000 0.424 234 N N 2.351 121.138 118.700 0.145 0.000 2.530 234 N HA 0.440 5.180 4.740 0.000 0.000 0.277 234 N C -0.715 175.077 175.510 0.470 0.000 1.168 234 N CA -0.087 53.142 53.050 0.300 0.000 0.979 234 N CB 0.783 39.688 38.487 0.698 0.000 1.141 234 N HN 0.770 nan 8.380 nan 0.000 0.459 235 H N -0.121 119.165 119.070 0.361 0.000 2.759 235 H HA 0.203 4.759 4.556 0.000 0.000 0.354 235 H C -0.453 174.910 175.328 0.058 0.000 1.074 235 H CA -0.812 55.346 56.048 0.183 0.000 1.226 235 H CB 2.460 32.398 29.762 0.294 0.000 1.648 235 H HN 0.220 nan 8.280 nan 0.000 0.529 236 K N 3.133 123.574 120.400 0.068 0.000 2.297 236 K HA 0.186 4.506 4.320 0.000 0.000 0.286 236 K C -0.967 175.697 176.600 0.106 0.000 1.053 236 K CA -0.577 55.737 56.287 0.046 0.000 0.940 236 K CB 0.774 33.316 32.500 0.071 0.000 1.019 236 K HN 0.303 nan 8.250 nan 0.000 0.475 237 L N 3.422 124.621 121.223 -0.039 0.000 2.334 237 L HA 0.318 4.658 4.340 0.000 0.000 0.275 237 L C -0.980 175.939 176.870 0.081 0.000 1.036 237 L CA 0.033 54.883 54.840 0.017 0.000 0.807 237 L CB 1.650 43.589 42.059 -0.199 0.000 1.231 237 L HN 0.630 nan 8.230 nan 0.000 0.438 238 D N 3.149 123.612 120.400 0.104 0.000 2.378 238 D HA 0.414 5.054 4.640 0.000 0.000 0.265 238 D C -1.198 175.100 176.300 -0.003 0.000 1.229 238 D CA -0.231 53.754 54.000 -0.025 0.000 0.914 238 D CB 0.840 41.502 40.800 -0.230 0.000 1.140 238 D HN 0.247 nan 8.370 nan 0.000 0.516 239 V N 1.474 121.392 119.914 0.005 0.000 3.109 239 V HA 0.471 4.591 4.120 0.000 0.000 0.317 239 V C 1.216 177.303 176.094 -0.012 0.000 1.074 239 V CA -0.710 61.597 62.300 0.011 0.000 1.033 239 V CB 1.716 33.551 31.823 0.020 0.000 1.111 239 V HN 0.652 nan 8.190 nan 0.000 0.458 240 T N -2.450 112.099 114.554 -0.009 0.000 3.540 240 T HA 0.063 4.413 4.350 0.000 0.000 0.269 240 T C 1.269 175.961 174.700 -0.013 0.000 1.481 240 T CA 0.165 62.256 62.100 -0.016 0.000 1.224 240 T CB -0.578 68.282 68.868 -0.013 0.000 1.192 240 T HN 0.939 nan 8.240 nan 0.000 0.756 241 T N -0.529 114.017 114.554 -0.014 0.000 2.882 241 T HA -0.244 4.106 4.350 0.000 0.000 0.268 241 T C 2.137 176.829 174.700 -0.013 0.000 1.104 241 T CA 1.167 63.259 62.100 -0.013 0.000 1.118 241 T CB -0.635 68.226 68.868 -0.011 0.000 0.831 241 T HN 0.656 nan 8.240 nan 0.000 0.529 242 A N 2.013 124.825 122.820 -0.014 0.000 1.858 242 A HA -0.049 4.271 4.320 0.000 0.000 0.216 242 A C 2.703 180.281 177.584 -0.011 0.000 1.190 242 A CA 2.349 54.379 52.037 -0.012 0.000 0.617 242 A CB -1.235 17.758 19.000 -0.013 0.000 0.827 242 A HN 0.740 nan 8.150 nan 0.000 0.443 243 T N -5.196 109.352 114.554 -0.010 0.000 3.040 243 T HA 0.292 4.642 4.350 0.000 0.000 0.250 243 T C 0.318 175.011 174.700 -0.011 0.000 1.058 243 T CA 0.271 62.366 62.100 -0.009 0.000 0.988 243 T CB -0.620 68.245 68.868 -0.006 0.000 0.993 243 T HN 0.322 nan 8.240 nan 0.000 0.519 244 c N 0.896 119.488 118.600 -0.013 0.000 2.667 244 c HA 0.814 5.384 4.570 0.000 0.000 0.323 244 c C -0.077 174.000 174.090 -0.022 0.000 1.214 244 c CA -0.489 55.831 56.329 -0.016 0.000 1.721 244 c CB 1.898 44.402 42.510 -0.010 0.000 2.275 244 c HN 0.454 nan 8.230 nan 0.000 0.491 245 T N 2.272 116.807 114.554 -0.031 0.000 2.879 245 T HA 0.529 4.879 4.350 0.000 0.000 0.290 245 T C -1.038 173.631 174.700 -0.053 0.000 0.993 245 T CA -0.071 62.004 62.100 -0.041 0.000 0.975 245 T CB 0.903 69.743 68.868 -0.046 0.000 0.981 245 T HN 0.582 nan 8.240 nan 0.000 0.439 246 I N 4.907 125.439 120.570 -0.064 0.000 2.433 246 I HA 0.668 4.838 4.170 0.000 0.000 0.292 246 I C -0.645 175.384 176.117 -0.147 0.000 1.001 246 I CA -0.932 60.313 61.300 -0.091 0.000 1.119 246 I CB 0.826 38.779 38.000 -0.079 0.000 1.289 246 I HN 0.632 nan 8.210 nan 0.000 0.438 247 R N 4.929 125.345 120.500 -0.141 0.000 2.750 247 R HA 0.382 4.722 4.340 0.000 0.000 0.281 247 R C -1.149 175.079 176.300 -0.121 0.000 0.972 247 R CA -0.887 55.123 56.100 -0.149 0.000 0.912 247 R CB 1.346 31.584 30.300 -0.103 0.000 1.187 247 R HN 0.603 nan 8.270 nan 0.000 0.464 248 N N 2.273 120.894 118.700 -0.132 0.000 2.439 248 N HA 0.170 4.910 4.740 0.000 0.000 0.243 248 N C -1.015 174.541 175.510 0.076 0.000 1.088 248 N CA -0.478 52.574 53.050 0.004 0.000 0.940 248 N CB 0.604 39.045 38.487 -0.077 0.000 1.180 248 N HN 0.494 nan 8.380 nan 0.000 0.505 249 c N 3.085 121.773 118.600 0.148 0.000 2.376 249 c HA 0.469 5.039 4.570 0.000 0.000 0.335 249 c C 0.074 174.341 174.090 0.294 0.000 1.229 249 c CA -1.062 55.400 56.329 0.222 0.000 1.867 249 c CB 1.045 43.709 42.510 0.256 0.000 2.319 249 c HN 0.530 nan 8.230 nan 0.000 0.515 250 K N 2.178 122.716 120.400 0.231 0.000 2.235 250 K HA 0.369 4.689 4.320 0.000 0.000 0.266 250 K C -0.172 176.441 176.600 0.022 0.000 0.980 250 K CA -0.368 55.989 56.287 0.117 0.000 0.849 250 K CB 2.176 34.703 32.500 0.044 0.000 1.098 250 K HN 0.745 nan 8.250 nan 0.000 0.445 251 K N 3.064 123.349 120.400 -0.191 0.000 2.627 251 K HA 0.490 4.810 4.320 0.000 0.000 0.269 251 K C 0.545 176.896 176.600 -0.415 0.000 1.029 251 K CA -0.250 55.657 56.287 -0.634 0.000 1.026 251 K CB 0.566 32.542 32.500 -0.874 0.000 1.350 251 K HN 0.650 nan 8.250 nan 0.000 0.506 252 L N -4.808 116.132 121.223 -0.472 0.000 1.972 252 L HA 0.257 4.597 4.340 0.000 0.000 0.292 252 L C 0.279 177.002 176.870 -0.245 0.000 0.581 252 L CA -0.715 53.957 54.840 -0.280 0.000 1.200 252 L CB -0.773 41.159 42.059 -0.212 0.000 1.666 252 L HN 0.674 nan 8.230 nan 0.000 0.335 253 G N 1.775 110.461 108.800 -0.191 0.000 2.368 253 G HA2 0.462 4.422 3.960 0.000 0.000 0.233 253 G HA3 0.462 4.422 3.960 0.000 0.000 0.233 253 G C -2.696 172.100 174.900 -0.173 0.000 1.267 253 G CA 0.197 45.210 45.100 -0.145 0.000 0.873 253 G HN 0.467 nan 8.290 nan 0.000 0.539 254 P HA 0.425 nan 4.420 nan 0.000 0.289 254 P C -0.535 176.725 177.300 -0.066 0.000 1.300 254 P CA -0.994 62.047 63.100 -0.099 0.000 0.828 254 P CB 1.295 32.952 31.700 -0.071 0.000 1.235 255 R N 1.189 121.665 120.500 -0.040 0.000 2.343 255 R HA 0.220 4.560 4.340 0.000 0.000 0.320 255 R C -0.033 176.260 176.300 -0.013 0.000 0.956 255 R CA -0.363 55.721 56.100 -0.026 0.000 0.836 255 R CB 1.000 31.295 30.300 -0.009 0.000 1.151 255 R HN 0.427 nan 8.270 nan 0.000 0.450 256 E N 2.526 122.711 120.200 -0.024 0.000 2.303 256 E HA 0.087 4.437 4.350 0.000 0.000 0.211 256 E C 0.018 176.604 176.600 -0.024 0.000 1.223 256 E CA 0.043 56.434 56.400 -0.015 0.000 1.344 256 E CB 0.144 29.827 29.700 -0.027 0.000 1.299 256 E HN 0.466 nan 8.360 nan 0.000 0.441 257 N N -0.904 117.793 118.700 -0.004 0.000 2.936 257 N HA 0.051 4.791 4.740 0.000 0.000 0.165 257 N C 0.470 176.030 175.510 0.083 0.000 1.621 257 N CA -0.346 52.710 53.050 0.011 0.000 1.214 257 N CB 0.014 38.472 38.487 -0.049 0.000 0.959 257 N HN -0.122 nan 8.380 nan 0.000 0.573 258 V N 1.679 121.635 119.914 0.071 0.000 3.221 258 V HA 0.079 4.199 4.120 0.000 0.000 0.253 258 V C 0.438 176.590 176.094 0.095 0.000 1.630 258 V CA 1.034 63.388 62.300 0.090 0.000 1.549 258 V CB -0.148 31.714 31.823 0.066 0.000 1.018 258 V HN 0.763 nan 8.190 nan 0.000 0.534 259 A N 3.181 126.065 122.820 0.106 0.000 3.044 259 A HA 0.533 4.853 4.320 0.000 0.000 0.289 259 A C -0.849 176.792 177.584 0.095 0.000 1.236 259 A CA -0.486 51.608 52.037 0.095 0.000 0.871 259 A CB 0.592 19.655 19.000 0.104 0.000 1.424 259 A HN 0.757 nan 8.150 nan 0.000 0.564 260 V N 2.801 122.765 119.914 0.084 0.000 2.475 260 V HA -0.007 4.113 4.120 0.000 0.000 0.292 260 V C 0.368 176.511 176.094 0.080 0.000 1.003 260 V CA 1.089 63.440 62.300 0.084 0.000 1.120 260 V CB -0.316 31.551 31.823 0.073 0.000 0.937 260 V HN 0.592 nan 8.190 nan 0.000 0.476 261 I N 5.276 125.902 120.570 0.094 0.000 2.321 261 I HA 0.323 4.493 4.170 0.000 0.000 0.291 261 I C 0.298 176.471 176.117 0.094 0.000 0.998 261 I CA -0.095 61.255 61.300 0.085 0.000 1.227 261 I CB 1.224 39.276 38.000 0.086 0.000 1.368 261 I HN 0.613 nan 8.210 nan 0.000 0.466 262 Q N 5.927 125.775 119.800 0.079 0.000 2.296 262 Q HA 0.441 4.781 4.340 0.000 0.000 0.257 262 Q C -1.223 174.829 176.000 0.086 0.000 0.942 262 Q CA -0.613 55.243 55.803 0.088 0.000 0.939 262 Q CB 1.566 30.346 28.738 0.070 0.000 1.198 262 Q HN 0.529 nan 8.270 nan 0.000 0.429 263 V N 3.048 123.023 119.914 0.102 0.000 2.435 263 V HA 0.763 4.883 4.120 0.000 0.000 0.290 263 V C 0.638 176.790 176.094 0.096 0.000 1.030 263 V CA 0.030 62.375 62.300 0.075 0.000 0.881 263 V CB 0.583 32.414 31.823 0.013 0.000 0.983 263 V HN 1.067 nan 8.190 nan 0.000 0.445 264 G N 2.767 111.614 108.800 0.079 0.000 2.796 264 G HA2 0.347 4.307 3.960 0.000 0.000 0.226 264 G HA3 0.347 4.307 3.960 0.000 0.000 0.226 264 G C 0.574 175.590 174.900 0.194 0.000 1.381 264 G CA -0.090 45.044 45.100 0.055 0.000 0.867 264 G HN 2.435 nan 8.290 nan 0.000 0.552 265 G N -1.288 107.598 108.800 0.143 0.000 2.742 265 G HA2 0.348 4.308 3.960 0.000 0.000 0.255 265 G HA3 0.348 4.308 3.960 0.000 0.000 0.255 265 G C 0.810 175.804 174.900 0.157 0.000 1.322 265 G CA 1.796 47.076 45.100 0.301 0.000 0.967 265 G HN 3.136 nan 8.290 nan 0.000 0.556 266 S N 0.944 116.743 115.700 0.165 0.000 2.548 266 S HA 0.572 5.042 4.470 0.000 0.000 0.278 266 S C -1.553 173.095 174.600 0.081 0.000 1.150 266 S CA 0.614 58.869 58.200 0.091 0.000 0.907 266 S CB 2.079 65.322 63.200 0.070 0.000 1.108 266 S HN 1.856 nan 8.310 nan 0.000 0.459 267 D N 1.197 121.627 120.400 0.049 0.000 2.592 267 D HA 0.815 5.455 4.640 0.000 0.000 0.263 267 D C -0.984 175.323 176.300 0.012 0.000 1.132 267 D CA -0.928 53.085 54.000 0.020 0.000 0.996 267 D CB 1.495 42.303 40.800 0.015 0.000 1.442 267 D HN 0.907 nan 8.370 nan 0.000 0.486 268 V N -0.569 119.345 119.914 -0.000 0.000 3.108 268 V HA 0.430 4.550 4.120 0.000 0.000 0.287 268 V C -1.771 174.316 176.094 -0.012 0.000 1.436 268 V CA -0.671 61.628 62.300 -0.002 0.000 1.001 268 V CB 1.949 33.771 31.823 -0.002 0.000 1.141 268 V HN 0.638 nan 8.190 nan 0.000 0.443 269 L N 4.508 125.725 121.223 -0.009 0.000 2.409 269 L HA 0.579 4.919 4.340 0.000 0.000 0.272 269 L C -1.236 175.629 176.870 -0.008 0.000 0.980 269 L CA -0.460 54.373 54.840 -0.013 0.000 0.826 269 L CB 2.039 44.095 42.059 -0.005 0.000 1.268 269 L HN 0.652 nan 8.230 nan 0.000 0.407 270 D N 5.158 125.552 120.400 -0.010 0.000 2.473 270 D HA 0.238 4.878 4.640 0.000 0.000 0.226 270 D C 0.531 176.831 176.300 0.001 0.000 1.089 270 D CA -0.351 53.646 54.000 -0.005 0.000 0.883 270 D CB 1.102 41.898 40.800 -0.007 0.000 1.029 270 D HN 0.566 nan 8.370 nan 0.000 0.517 271 I N 0.937 121.512 120.570 0.008 0.000 3.884 271 I HA 0.185 4.355 4.170 0.000 0.000 0.330 271 I C 0.186 176.317 176.117 0.024 0.000 1.451 271 I CA -0.470 60.842 61.300 0.020 0.000 1.165 271 I CB 0.058 38.075 38.000 0.027 0.000 1.097 271 I HN 0.017 nan 8.210 nan 0.000 0.404 272 T N -2.012 112.550 114.554 0.014 0.000 2.943 272 T HA 0.697 5.047 4.350 0.000 0.000 0.284 272 T C 1.024 175.732 174.700 0.014 0.000 1.015 272 T CA -0.224 61.884 62.100 0.012 0.000 1.042 272 T CB 2.563 71.431 68.868 0.001 0.000 1.055 272 T HN 0.148 nan 8.240 nan 0.000 0.500 273 A N 0.732 123.561 122.820 0.015 0.000 2.072 273 A HA 0.150 4.470 4.320 0.000 0.000 0.216 273 A C 1.197 178.780 177.584 -0.001 0.000 1.156 273 A CA 0.612 52.655 52.037 0.010 0.000 0.701 273 A CB -0.640 18.367 19.000 0.012 0.000 0.816 273 A HN 0.962 nan 8.150 nan 0.000 0.458 274 D N -0.789 119.608 120.400 -0.004 0.000 2.469 274 D HA 0.274 4.914 4.640 0.000 0.000 0.278 274 D C -2.188 174.108 176.300 -0.006 0.000 1.231 274 D CA -0.875 53.121 54.000 -0.008 0.000 1.075 274 D CB 0.345 41.138 40.800 -0.012 0.000 1.121 274 D HN 0.104 nan 8.370 nan 0.000 0.571 275 P HA 0.143 nan 4.420 nan 0.000 0.308 275 P C 0.828 178.125 177.300 -0.006 0.000 1.311 275 P CA 0.550 63.646 63.100 -0.006 0.000 1.044 275 P CB 0.736 32.433 31.700 -0.005 0.000 1.561 276 T N -3.696 110.853 114.554 -0.007 0.000 2.976 276 T HA 0.091 4.441 4.350 0.000 0.000 0.257 276 T C 0.996 175.691 174.700 -0.008 0.000 1.051 276 T CA 0.991 63.086 62.100 -0.008 0.000 1.141 276 T CB -0.885 67.978 68.868 -0.009 0.000 0.881 276 T HN -0.099 nan 8.240 nan 0.000 0.461 277 T N 1.839 116.388 114.554 -0.009 0.000 2.929 277 T HA 0.705 5.055 4.350 0.000 0.000 0.284 277 T C -0.905 173.791 174.700 -0.007 0.000 1.014 277 T CA -0.470 61.625 62.100 -0.009 0.000 1.051 277 T CB 1.389 70.250 68.868 -0.012 0.000 1.028 277 T HN 0.466 nan 8.240 nan 0.000 0.485 278 A N 4.227 127.043 122.820 -0.007 0.000 2.457 278 A HA 0.684 5.004 4.320 0.000 0.000 0.283 278 A C -2.811 174.770 177.584 -0.005 0.000 1.166 278 A CA -1.279 50.755 52.037 -0.005 0.000 0.740 278 A CB 0.795 19.793 19.000 -0.004 0.000 1.181 278 A HN 0.561 nan 8.150 nan 0.000 0.446 279 P HA 0.529 nan 4.420 nan 0.000 0.303 279 P C -1.395 175.904 177.300 -0.001 0.000 1.350 279 P CA -0.372 62.724 63.100 -0.006 0.000 0.880 279 P CB 1.710 33.403 31.700 -0.012 0.000 1.018 280 Q N 1.906 121.706 119.800 -0.001 0.000 2.394 280 Q HA 0.364 4.704 4.340 0.000 0.000 0.259 280 Q C 0.146 176.149 176.000 0.004 0.000 1.021 280 Q CA -0.087 55.717 55.803 0.003 0.000 0.805 280 Q CB 1.837 30.577 28.738 0.003 0.000 1.226 280 Q HN 0.572 nan 8.270 nan 0.000 0.476 281 T N -1.728 112.830 114.554 0.007 0.000 2.948 281 T HA 0.405 4.755 4.350 0.000 0.000 0.285 281 T C 0.946 175.655 174.700 0.015 0.000 1.019 281 T CA -0.722 61.383 62.100 0.009 0.000 1.013 281 T CB 1.476 70.349 68.868 0.008 0.000 1.117 281 T HN 0.397 nan 8.240 nan 0.000 0.533 282 E N 0.205 120.415 120.200 0.018 0.000 2.152 282 E HA -0.076 4.274 4.350 0.000 0.000 0.192 282 E C 1.562 178.182 176.600 0.033 0.000 0.983 282 E CA 0.441 56.855 56.400 0.024 0.000 0.818 282 E CB 0.040 29.756 29.700 0.027 0.000 0.758 282 E HN 0.452 nan 8.360 nan 0.000 0.467 283 R N 0.673 121.195 120.500 0.036 0.000 2.535 283 R HA 0.141 4.481 4.340 0.000 0.000 0.233 283 R C 0.524 176.852 176.300 0.046 0.000 1.202 283 R CA 0.205 56.334 56.100 0.048 0.000 1.205 283 R CB -0.577 29.751 30.300 0.047 0.000 1.153 283 R HN 0.162 nan 8.270 nan 0.000 0.512 284 M N 1.339 120.962 119.600 0.038 0.000 1.949 284 M HA 0.279 4.759 4.480 0.000 0.000 0.234 284 M C -1.451 174.869 176.300 0.033 0.000 0.855 284 M CA -0.634 54.688 55.300 0.037 0.000 0.800 284 M CB 1.050 33.667 32.600 0.028 0.000 1.697 284 M HN 0.017 nan 8.290 nan 0.000 0.357 285 M N 2.555 122.178 119.600 0.039 0.000 2.494 285 M HA 0.592 5.072 4.480 0.000 0.000 0.300 285 M C -0.868 175.452 176.300 0.034 0.000 1.189 285 M CA -0.052 55.267 55.300 0.031 0.000 0.982 285 M CB 1.429 34.048 32.600 0.031 0.000 1.534 285 M HN 0.567 nan 8.290 nan 0.000 0.488 286 R N 2.756 123.270 120.500 0.024 0.000 2.604 286 R HA 0.672 5.012 4.340 0.000 0.000 0.281 286 R C -2.075 174.238 176.300 0.022 0.000 1.020 286 R CA -0.472 55.646 56.100 0.031 0.000 0.899 286 R CB 1.244 31.563 30.300 0.032 0.000 1.205 286 R HN 0.844 nan 8.270 nan 0.000 0.450 287 I N 2.788 123.376 120.570 0.031 0.000 2.569 287 I HA 0.255 4.425 4.170 0.000 0.000 0.296 287 I C -0.284 175.852 176.117 0.031 0.000 1.028 287 I CA -1.012 60.301 61.300 0.022 0.000 1.082 287 I CB 2.177 40.185 38.000 0.013 0.000 1.264 287 I HN 0.625 nan 8.210 nan 0.000 0.429 288 N N 6.022 124.737 118.700 0.025 0.000 2.411 288 N HA 0.037 4.777 4.740 0.000 0.000 0.259 288 N C -0.492 175.042 175.510 0.039 0.000 1.103 288 N CA -0.519 52.557 53.050 0.043 0.000 0.954 288 N CB 0.940 39.444 38.487 0.028 0.000 1.085 288 N HN 0.524 nan 8.380 nan 0.000 0.485 289 W N 6.092 127.315 121.300 -0.129 0.000 2.223 289 W HA 0.045 4.705 4.660 0.000 0.000 0.334 289 W C -0.475 175.957 176.519 -0.144 0.000 1.334 289 W CA 0.160 57.388 57.345 -0.195 0.000 1.246 289 W CB 0.951 30.264 29.460 -0.245 0.000 1.184 289 W HN 0.628 nan 8.180 nan 0.000 0.563 290 K N 3.397 123.237 120.400 -0.932 0.000 2.720 290 K HA 0.222 4.542 4.320 0.000 0.000 0.231 290 K C -0.213 175.674 176.600 -1.187 0.000 1.638 290 K CA 0.252 56.121 56.287 -0.696 0.000 0.935 290 K CB 0.201 32.490 32.500 -0.351 0.000 1.982 290 K HN 0.233 nan 8.250 nan 0.000 0.400 291 K N -0.283 119.527 120.400 -0.984 0.000 2.482 291 K HA 0.203 4.523 4.320 0.000 0.000 0.257 291 K C 0.745 176.930 176.600 -0.693 0.000 0.969 291 K CA -0.473 55.329 56.287 -0.809 0.000 0.842 291 K CB 1.044 33.392 32.500 -0.253 0.000 1.359 291 K HN 0.147 nan 8.250 nan 0.000 0.441 292 W N -0.144 120.884 121.300 -0.454 0.000 2.388 292 W HA -0.094 4.566 4.660 0.000 0.000 0.294 292 W C 1.620 178.146 176.519 0.011 0.000 1.212 292 W CA 0.384 57.608 57.345 -0.203 0.000 1.271 292 W CB -0.032 29.362 29.460 -0.111 0.000 1.126 292 W HN 0.707 nan 8.180 nan 0.000 0.535 293 W N 0.345 121.790 121.300 0.241 0.000 2.338 293 W HA -0.294 4.366 4.660 -0.000 0.000 0.304 293 W C 2.668 179.446 176.519 0.432 0.000 1.212 293 W CA 1.858 59.392 57.345 0.315 0.000 1.264 293 W CB -0.692 28.904 29.460 0.228 0.000 1.142 293 W HN -0.097 nan 8.180 nan 0.000 0.512 294 Q N 0.265 120.298 119.800 0.388 0.000 2.084 294 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 294 Q C 1.885 178.012 176.000 0.211 0.000 0.978 294 Q CA 2.496 58.434 55.803 0.225 0.000 0.844 294 Q CB -0.713 28.014 28.738 -0.019 0.000 0.898 294 Q HN 0.143 nan 8.270 nan 0.000 0.426 295 V N 0.273 120.234 119.914 0.079 0.000 2.252 295 V HA -0.274 3.846 4.120 0.000 0.000 0.249 295 V C 2.022 178.156 176.094 0.066 0.000 1.056 295 V CA 2.189 64.488 62.300 -0.002 0.000 1.022 295 V CB -0.798 30.943 31.823 -0.137 0.000 0.641 295 V HN 0.363 nan 8.190 nan 0.000 0.445 296 F N -1.276 118.771 119.950 0.161 0.000 2.134 296 F HA -0.175 4.352 4.527 0.000 0.000 0.299 296 F C 2.313 178.142 175.800 0.049 0.000 1.097 296 F CA 1.887 59.933 58.000 0.077 0.000 1.264 296 F CB -0.748 38.206 39.000 -0.076 0.000 1.001 296 F HN 0.084 nan 8.300 nan 0.000 0.479 297 Y N 0.240 120.710 120.300 0.284 0.000 2.128 297 Y HA -0.285 4.265 4.550 0.000 0.000 0.284 297 Y C 2.670 178.625 175.900 0.091 0.000 1.154 297 Y CA 2.066 60.269 58.100 0.171 0.000 1.149 297 Y CB -1.246 37.316 38.460 0.169 0.000 0.976 297 Y HN -0.052 nan 8.280 nan 0.000 0.505 298 T N -0.691 114.024 114.554 0.268 0.000 2.708 298 T HA -0.181 4.169 4.350 0.000 0.000 0.266 298 T C 2.125 176.969 174.700 0.241 0.000 1.037 298 T CA 1.553 63.799 62.100 0.242 0.000 1.146 298 T CB -0.754 68.259 68.868 0.242 0.000 0.865 298 T HN 0.096 nan 8.240 nan 0.000 0.435 299 V N 1.145 121.163 119.914 0.174 0.000 2.332 299 V HA -0.166 3.954 4.120 0.000 0.000 0.248 299 V C 2.606 178.798 176.094 0.162 0.000 1.055 299 V CA 1.428 63.828 62.300 0.167 0.000 1.038 299 V CB -0.665 31.228 31.823 0.116 0.000 0.651 299 V HN 0.315 nan 8.190 nan 0.000 0.450 300 V N -0.082 119.846 119.914 0.022 0.000 2.283 300 V HA -0.218 3.902 4.120 0.000 0.000 0.243 300 V C 2.395 178.487 176.094 -0.003 0.000 1.039 300 V CA 2.169 64.373 62.300 -0.159 0.000 1.016 300 V CB -0.629 30.890 31.823 -0.505 0.000 0.650 300 V HN 0.580 nan 8.190 nan 0.000 0.449 301 D N -0.995 119.380 120.400 -0.043 0.000 2.311 301 D HA -0.180 4.460 4.640 0.000 0.000 0.212 301 D C 0.763 176.842 176.300 -0.368 0.000 0.972 301 D CA 1.300 55.182 54.000 -0.196 0.000 0.887 301 D CB -0.011 40.606 40.800 -0.306 0.000 0.915 301 D HN 0.666 nan 8.370 nan 0.000 0.497 302 Y N -1.230 119.149 120.300 0.132 0.000 2.696 302 Y HA 0.136 4.686 4.550 0.000 0.000 0.255 302 Y C 1.622 177.607 175.900 0.142 0.000 1.103 302 Y CA -0.550 57.628 58.100 0.130 0.000 1.126 302 Y CB 0.699 39.218 38.460 0.099 0.000 1.197 302 Y HN -0.246 nan 8.280 nan 0.000 0.574 303 V N -0.296 119.790 119.914 0.288 0.000 2.287 303 V HA -0.352 3.768 4.120 0.000 0.000 0.248 303 V C 1.823 178.037 176.094 0.201 0.000 1.053 303 V CA 2.184 64.621 62.300 0.229 0.000 1.027 303 V CB -0.314 31.671 31.823 0.270 0.000 0.646 303 V HN 0.576 nan 8.190 nan 0.000 0.447 304 N N -0.056 118.814 118.700 0.283 0.000 2.188 304 N HA -0.150 4.590 4.740 0.000 0.000 0.184 304 N C 1.950 177.562 175.510 0.170 0.000 1.018 304 N CA 1.162 54.350 53.050 0.230 0.000 0.858 304 N CB -0.348 38.336 38.487 0.329 0.000 0.989 304 N HN 0.500 nan 8.380 nan 0.000 0.426 305 Q N 0.969 120.896 119.800 0.213 0.000 2.084 305 Q HA 0.006 4.346 4.340 0.000 0.000 0.202 305 Q C 2.333 178.404 176.000 0.118 0.000 0.978 305 Q CA 0.790 56.693 55.803 0.167 0.000 0.844 305 Q CB -0.314 28.544 28.738 0.201 0.000 0.898 305 Q HN 0.482 nan 8.270 nan 0.000 0.426 306 I N 0.259 120.907 120.570 0.131 0.000 2.252 306 I HA -0.228 3.942 4.170 0.000 0.000 0.245 306 I C 2.108 178.277 176.117 0.088 0.000 1.102 306 I CA 0.604 61.965 61.300 0.101 0.000 1.385 306 I CB -0.241 37.825 38.000 0.110 0.000 1.064 306 I HN 0.135 nan 8.210 nan 0.000 0.414 307 I N 0.614 121.219 120.570 0.058 0.000 2.252 307 I HA -0.292 3.878 4.170 0.000 0.000 0.245 307 I C 2.567 178.726 176.117 0.071 0.000 1.102 307 I CA 1.551 62.853 61.300 0.003 0.000 1.385 307 I CB -1.161 36.740 38.000 -0.164 0.000 1.064 307 I HN 0.425 nan 8.210 nan 0.000 0.414 308 Q N 0.866 120.705 119.800 0.065 0.000 2.226 308 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 308 Q C 1.996 178.048 176.000 0.086 0.000 0.975 308 Q CA 1.587 57.437 55.803 0.077 0.000 0.866 308 Q CB 0.070 28.852 28.738 0.074 0.000 0.915 308 Q HN 0.492 nan 8.270 nan 0.000 0.440 309 A N -0.523 122.349 122.820 0.086 0.000 2.235 309 A HA 0.045 4.365 4.320 0.000 0.000 0.208 309 A C 1.174 178.812 177.584 0.090 0.000 1.172 309 A CA 0.380 52.462 52.037 0.075 0.000 0.786 309 A CB -0.007 19.031 19.000 0.063 0.000 0.804 309 A HN 0.351 nan 8.150 nan 0.000 0.479 310 M N -2.880 116.800 119.600 0.134 0.000 2.314 310 M HA 0.413 4.893 4.480 0.000 0.000 0.206 310 M C 0.239 176.633 176.300 0.157 0.000 1.539 310 M CA 0.183 55.576 55.300 0.154 0.000 1.845 310 M CB 0.305 33.048 32.600 0.239 0.000 1.080 310 M HN 0.116 nan 8.290 nan 0.000 0.885 311 S N 1.261 117.114 115.700 0.255 0.000 2.818 311 S HA -0.017 4.453 4.470 0.000 0.000 0.848 311 S C -1.129 173.472 174.600 0.001 0.000 0.793 311 S CA 0.167 58.493 58.200 0.210 0.000 1.537 311 S CB -0.551 62.756 63.200 0.178 0.000 1.099 311 S HN 0.638 nan 8.310 nan 0.000 0.425 312 K N 0.000 120.313 120.400 -0.145 0.000 2.780 312 K HA 0.000 4.320 4.320 0.000 0.000 0.191 312 K CA 0.000 56.194 56.287 -0.155 0.000 0.838 312 K CB 0.000 32.466 32.500 -0.057 0.000 1.064 312 K HN 0.000 nan 8.250 nan 0.000 0.543