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_H 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 0.619 121.184 120.570 -0.010 0.000 2.562 59 I HA 0.321 4.491 4.170 0.000 0.000 0.301 59 I C 0.661 176.770 176.117 -0.012 0.000 1.003 59 I CA -0.649 60.644 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 3.662 118.208 114.554 -0.013 0.000 2.933 60 T HA 0.026 4.376 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 0.204 62.295 62.100 -0.014 0.000 1.143 60 T CB 0.651 69.510 68.868 -0.015 0.000 1.003 60 T HN 0.951 nan 8.240 nan 0.000 0.540 61 G N 1.702 110.492 108.800 -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 44.756 45.100 -0.017 0.000 0.763 61 G HN 0.798 nan 8.290 nan 0.000 0.549 62 S N -0.136 115.550 115.700 -0.024 0.000 2.549 62 S HA 0.268 4.738 4.470 0.000 0.000 0.286 62 S C 0.351 174.928 174.600 -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 64.436 63.200 -0.024 0.000 0.865 62 S HN 0.038 nan 8.310 nan 0.000 0.498 63 M N 3.236 122.814 119.600 -0.038 0.000 3.213 63 M HA 0.208 4.688 4.480 0.000 0.000 0.275 63 M C 0.787 177.052 176.300 -0.058 0.000 1.424 63 M CA -0.335 54.934 55.300 -0.052 0.000 1.561 63 M CB -0.663 31.918 32.600 -0.031 0.000 1.109 63 M HN 0.846 nan 8.290 nan 0.000 0.552 64 D N 1.101 121.455 120.400 -0.077 0.000 2.219 64 D HA -0.124 4.516 4.640 0.000 0.000 0.205 64 D C 0.591 176.841 176.300 -0.084 0.000 0.970 64 D CA 1.594 55.552 54.000 -0.070 0.000 0.851 64 D CB 0.341 41.098 40.800 -0.070 0.000 0.943 64 D HN 0.700 nan 8.370 nan 0.000 0.488 65 T N -1.393 113.080 114.554 -0.134 0.000 4.290 65 T HA -0.235 4.115 4.350 0.000 0.000 0.334 65 T C -0.022 174.553 174.700 -0.208 0.000 0.761 65 T CA 0.733 62.725 62.100 -0.181 0.000 1.950 65 T CB -1.931 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 2.034 124.704 122.820 -0.250 0.000 3.095 66 A HA 0.600 4.920 4.320 0.000 0.000 0.301 66 A C -0.026 177.487 177.584 -0.118 0.000 1.432 66 A CA -0.486 51.465 52.037 -0.143 0.000 1.140 66 A CB -0.165 18.786 19.000 -0.082 0.000 1.174 66 A HN 0.630 nan 8.150 nan 0.000 0.546 67 Y N 0.643 120.950 120.300 0.012 0.000 2.526 67 Y HA 0.242 4.792 4.550 0.000 0.000 0.330 67 Y C 1.131 177.039 175.900 0.014 0.000 1.156 67 Y CA 0.498 58.606 58.100 0.014 0.000 1.419 67 Y CB 0.729 39.199 38.460 0.016 0.000 1.250 67 Y HN 0.623 nan 8.280 nan 0.000 0.540 68 A N 4.615 127.521 122.820 0.143 0.000 2.350 68 A HA 0.205 4.525 4.320 0.000 0.000 0.293 68 A C -0.038 177.605 177.584 0.099 0.000 1.231 68 A CA -1.111 50.980 52.037 0.091 0.000 0.883 68 A CB -0.628 18.406 19.000 0.056 0.000 1.133 68 A HN 0.815 nan 8.150 nan 0.000 0.533 69 N N 2.899 121.647 118.700 0.079 0.000 2.293 69 N HA 0.097 4.837 4.740 0.000 0.000 0.253 69 N C 0.499 176.044 175.510 0.057 0.000 1.248 69 N CA 0.965 54.054 53.050 0.064 0.000 0.845 69 N CB 0.421 38.936 38.487 0.047 0.000 1.073 69 N HN 0.693 nan 8.380 nan 0.000 0.464 70 S N 0.812 116.546 115.700 0.056 0.000 4.158 70 S HA -0.279 4.191 4.470 0.000 0.000 0.615 70 S C 0.723 175.371 174.600 0.080 0.000 1.866 70 S CA 2.119 60.358 58.200 0.064 0.000 4.249 70 S CB -1.905 61.330 63.200 0.059 0.000 0.202 70 S HN 1.231 nan 8.310 nan 0.000 0.455 71 T N 0.049 114.652 114.554 0.081 0.000 11.540 71 T HA -0.221 4.129 4.350 0.000 0.000 0.374 71 T C 0.952 175.703 174.700 0.085 0.000 1.748 71 T CA 1.647 63.792 62.100 0.075 0.000 2.871 71 T CB -1.256 67.655 68.868 0.072 0.000 2.347 71 T HN 0.650 nan 8.240 nan 0.000 0.592 72 Q N 0.903 120.795 119.800 0.153 0.000 2.364 72 Q HA 0.050 4.390 4.340 0.000 0.000 0.207 72 Q C 1.906 178.240 176.000 0.556 0.000 0.970 72 Q CA 1.209 57.176 55.803 0.273 0.000 0.888 72 Q CB -0.048 29.074 28.738 0.640 0.000 0.951 72 Q HN 0.637 nan 8.270 nan 0.000 0.469 73 E N 0.661 121.047 120.200 0.309 0.000 2.437 73 E HA -0.067 4.283 4.350 0.000 0.000 0.189 73 E C 0.575 177.246 176.600 0.117 0.000 1.054 73 E CA 0.059 56.587 56.400 0.214 0.000 0.874 73 E CB 0.370 30.095 29.700 0.043 0.000 1.011 73 E HN 0.379 nan 8.360 nan 0.000 0.474 74 E N -1.153 119.095 120.200 0.080 0.000 2.332 74 E HA 0.034 4.384 4.350 0.000 0.000 0.202 74 E C 1.516 178.089 176.600 -0.045 0.000 0.877 74 E CA 0.408 56.820 56.400 0.019 0.000 0.979 74 E CB 0.550 30.262 29.700 0.021 0.000 0.969 74 E HN 0.070 nan 8.360 nan 0.000 0.495 75 T N 0.920 115.397 114.554 -0.128 0.000 2.904 75 T HA -0.048 4.302 4.350 0.000 0.000 0.267 75 T C 1.409 175.710 174.700 -0.665 0.000 1.059 75 T CA 0.824 62.728 62.100 -0.327 0.000 1.137 75 T CB -0.217 68.385 68.868 -0.443 0.000 0.879 75 T HN 0.049 nan 8.240 nan 0.000 0.467 76 F N 1.262 120.867 119.950 -0.575 0.000 2.134 76 F HA 0.042 4.569 4.527 -0.000 0.000 0.299 76 F C 2.096 177.610 175.800 -0.476 0.000 1.097 76 F CA 0.830 58.350 58.000 -0.800 0.000 1.264 76 F CB -0.637 38.030 39.000 -0.555 0.000 1.001 76 F HN 0.089 nan 8.300 nan 0.000 0.479 77 L N -1.184 119.989 121.223 -0.084 0.000 2.068 77 L HA -0.102 4.238 4.340 0.000 0.000 0.204 77 L C 2.070 178.911 176.870 -0.048 0.000 1.076 77 L CA 1.492 56.303 54.840 -0.049 0.000 0.753 77 L CB -0.899 41.151 42.059 -0.015 0.000 0.910 77 L HN 0.055 nan 8.230 nan 0.000 0.439 78 T N -1.088 113.433 114.554 -0.054 0.000 3.044 78 T HA 0.073 4.423 4.350 0.000 0.000 0.250 78 T C 0.857 175.569 174.700 0.021 0.000 1.081 78 T CA 0.203 62.298 62.100 -0.009 0.000 1.040 78 T CB 0.168 69.038 68.868 0.004 0.000 0.962 78 T HN 0.351 nan 8.240 nan 0.000 0.506 79 S N 1.692 117.393 115.700 0.002 0.000 2.722 79 S HA 0.650 5.120 4.470 0.000 0.000 0.292 79 S C -0.132 174.644 174.600 0.294 0.000 1.135 79 S CA -0.826 57.477 58.200 0.172 0.000 1.003 79 S CB 1.398 64.832 63.200 0.389 0.000 1.067 79 S HN 0.274 nan 8.310 nan 0.000 0.546 80 T N -0.438 114.349 114.554 0.389 0.000 2.856 80 T HA 0.667 5.017 4.350 0.000 0.000 0.283 80 T C -0.903 174.032 174.700 0.392 0.000 1.008 80 T CA -0.779 61.562 62.100 0.402 0.000 0.997 80 T CB 1.146 70.169 68.868 0.258 0.000 0.992 80 T HN 0.585 nan 8.240 nan 0.000 0.454 81 L N 2.107 123.436 121.223 0.178 0.000 2.325 81 L HA 0.685 5.025 4.340 0.000 0.000 0.281 81 L C -1.200 175.624 176.870 -0.077 0.000 1.004 81 L CA -0.740 54.020 54.840 -0.133 0.000 0.823 81 L CB 0.989 42.513 42.059 -0.891 0.000 1.236 81 L HN 0.987 nan 8.230 nan 0.000 0.415 82 c N 6.004 124.611 118.600 0.011 0.000 2.301 82 c HA 0.543 5.113 4.570 0.000 0.000 0.323 82 c C -0.050 173.987 174.090 -0.088 0.000 1.265 82 c CA -1.004 55.307 56.329 -0.030 0.000 1.503 82 c CB 0.488 43.062 42.510 0.108 0.000 2.195 82 c HN 0.671 nan 8.230 nan 0.000 0.477 83 L N 4.213 125.291 121.223 -0.241 0.000 2.264 83 L HA 0.431 4.771 4.340 0.000 0.000 0.289 83 L C -0.920 175.908 176.870 -0.071 0.000 1.044 83 L CA -0.302 54.522 54.840 -0.027 0.000 0.807 83 L CB 0.562 42.660 42.059 0.066 0.000 1.192 83 L HN 0.614 nan 8.230 nan 0.000 0.425 84 Y N 3.468 123.890 120.300 0.204 0.000 2.331 84 Y HA 0.481 5.031 4.550 0.000 0.000 0.338 84 Y C -0.120 175.920 175.900 0.233 0.000 0.992 84 Y CA -0.688 57.488 58.100 0.126 0.000 1.121 84 Y CB 1.149 39.650 38.460 0.068 0.000 1.184 84 Y HN 0.391 nan 8.280 nan 0.000 0.469 85 Y N 1.896 122.335 120.300 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 -0.748 0.000 1.084 85 Y CA -3.643 54.432 58.100 -0.042 0.000 1.068 85 Y CB 1.139 39.620 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 -0.034 177.018 177.300 -0.414 0.000 1.259 86 P CA -0.195 62.297 63.100 -1.014 0.000 0.826 86 P CB 2.145 33.520 31.700 -0.543 0.000 1.064 87 T N 0.865 115.240 114.554 -0.297 0.000 2.622 87 T HA -0.196 4.154 4.350 0.000 0.000 0.266 87 T C 1.608 176.195 174.700 -0.189 0.000 1.047 87 T CA 2.170 64.180 62.100 -0.151 0.000 1.159 87 T CB -0.817 68.000 68.868 -0.086 0.000 0.863 87 T HN 0.596 nan 8.240 nan 0.000 0.422 88 E N 2.032 122.141 120.200 -0.151 0.000 2.169 88 E HA -0.248 4.102 4.350 0.000 0.000 0.202 88 E C 2.410 178.816 176.600 -0.323 0.000 1.016 88 E CA 1.288 57.622 56.400 -0.110 0.000 0.817 88 E CB -0.544 29.182 29.700 0.043 0.000 0.736 88 E HN 0.545 nan 8.360 nan 0.000 0.462 89 A N 1.990 124.371 122.820 -0.731 0.000 1.851 89 A HA -0.101 4.219 4.320 0.000 0.000 0.216 89 A C 2.567 179.488 177.584 -1.103 0.000 1.195 89 A CA 2.224 53.214 52.037 -1.746 0.000 0.622 89 A CB -0.942 16.861 19.000 -1.994 0.000 0.831 89 A HN 0.388 nan 8.150 nan 0.000 0.444 90 A N -1.291 121.034 122.820 -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 -0.938 0.000 0.620 90 A CB -1.323 17.404 19.000 -0.456 0.000 0.819 90 A HN 0.450 nan 8.150 nan 0.000 0.442 91 T N -0.303 114.048 114.554 -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 63.599 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 0.311 120.416 120.200 -0.158 0.000 2.268 92 E HA -0.046 4.304 4.350 0.000 0.000 0.195 92 E C 1.958 178.524 176.600 -0.057 0.000 0.995 92 E CA 0.555 56.945 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 0.635 121.027 120.570 -0.296 0.000 2.500 93 I HA -0.150 4.020 4.170 0.000 0.000 0.252 93 I C 0.807 176.909 176.117 -0.025 0.000 1.142 93 I CA 0.381 61.499 61.300 -0.304 0.000 1.451 93 I CB -0.059 37.307 38.000 -1.056 0.000 1.093 93 I HN 0.139 nan 8.210 nan 0.000 0.430 94 N N 1.407 120.036 118.700 -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 53.795 53.050 -0.019 0.000 0.710 94 N CB -0.906 37.594 38.487 0.022 0.000 1.032 94 N HN 0.346 nan 8.380 nan 0.000 0.551 95 D N -1.105 119.346 120.400 0.085 0.000 2.457 95 D HA 0.324 4.964 4.640 0.000 0.000 0.240 95 D C 0.482 176.903 176.300 0.200 0.000 1.041 95 D CA -0.516 53.584 54.000 0.166 0.000 0.861 95 D CB 0.670 41.642 40.800 0.286 0.000 1.394 95 D HN 0.065 nan 8.370 nan 0.000 0.473 96 N N 0.252 119.024 118.700 0.121 0.000 2.463 96 N HA -0.062 4.678 4.740 0.000 0.000 0.181 96 N C 0.704 176.231 175.510 0.027 0.000 1.078 96 N CA 0.378 53.473 53.050 0.076 0.000 0.902 96 N CB 0.388 38.894 38.487 0.032 0.000 0.970 96 N HN 0.325 nan 8.380 nan 0.000 0.451 97 S N -0.537 115.195 115.700 0.054 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 -0.038 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 -0.141 0.000 2.358 98 W HA -0.017 4.643 4.660 0.000 0.000 0.303 98 W C 0.909 177.152 176.519 -0.460 0.000 1.208 98 W CA 0.966 58.185 57.345 -0.209 0.000 1.274 98 W CB -0.882 28.332 29.460 -0.410 0.000 1.138 98 W HN 0.259 nan 8.180 nan 0.000 0.515 99 K N 0.608 120.041 120.400 -1.611 0.000 2.103 99 K HA -0.218 4.102 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 2.013 57.152 56.287 -1.913 0.000 0.930 99 K CB -0.567 30.858 32.500 -1.792 0.000 0.716 99 K HN 0.043 nan 8.250 nan 0.000 0.444 100 D N 0.778 120.850 120.400 -0.546 0.000 2.084 100 D HA -0.106 4.534 4.640 0.000 0.000 0.196 100 D C 1.664 177.876 176.300 -0.146 0.000 0.985 100 D CA 1.534 55.375 54.000 -0.264 0.000 0.826 100 D CB -0.155 40.539 40.800 -0.177 0.000 0.978 100 D HN 0.023 nan 8.370 nan 0.000 0.456 101 T N 0.940 115.435 114.554 -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 63.285 62.100 -0.009 0.000 1.156 101 T CB -0.485 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 0.901 122.079 121.223 -0.074 0.000 2.127 102 L HA -0.130 4.210 4.340 0.000 0.000 0.211 102 L C 2.818 179.694 176.870 0.011 0.000 1.089 102 L CA 0.982 55.760 54.840 -0.104 0.000 0.757 102 L CB -0.601 41.392 42.059 -0.111 0.000 0.899 102 L HN 0.266 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 -0.204 4.266 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 1.102 59.459 58.200 0.262 0.000 0.981 103 S CB -0.121 63.167 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 2.079 178.137 176.000 0.097 0.000 0.972 104 Q CA 0.862 56.716 55.803 0.085 0.000 0.847 104 Q CB -0.280 28.483 28.738 0.042 0.000 0.903 104 Q HN 0.455 nan 8.270 nan 0.000 0.433 105 L N -0.558 120.694 121.223 0.048 0.000 2.191 105 L HA -0.140 4.200 4.340 0.000 0.000 0.212 105 L C 1.886 178.795 176.870 0.065 0.000 1.103 105 L CA 0.936 55.781 54.840 0.007 0.000 0.769 105 L CB -0.234 41.761 42.059 -0.107 0.000 0.908 105 L HN 0.250 nan 8.230 nan 0.000 0.438 106 F N -0.326 119.686 119.950 0.103 0.000 2.502 106 F HA -0.133 4.394 4.527 0.000 0.000 0.298 106 F C 2.139 178.074 175.800 0.226 0.000 1.111 106 F CA 0.230 58.314 58.000 0.140 0.000 1.445 106 F CB 0.128 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 -0.990 120.442 121.223 0.347 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 1.410 56.404 54.840 0.258 0.000 0.755 107 L CB -1.159 40.995 42.059 0.159 0.000 0.904 107 L HN 0.111 nan 8.230 nan 0.000 0.435 108 T N -0.121 114.544 114.554 0.185 0.000 2.635 108 T HA -0.207 4.143 4.350 0.000 0.000 0.267 108 T C 1.868 176.669 174.700 0.167 0.000 1.040 108 T CA 1.467 63.647 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 0.517 0.000 1.035 109 K CA 0.767 57.299 56.287 0.408 0.000 0.982 109 K CB -0.324 32.498 32.500 0.537 0.000 0.795 109 K HN 0.643 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 0.148 0.000 0.717 110 G HN 0.152 nan 8.290 nan 0.000 0.501 111 W N 1.446 122.903 121.300 0.261 0.000 2.362 111 W HA 0.545 5.205 4.660 0.000 0.000 0.316 111 W C -1.680 174.898 176.519 0.097 0.000 1.024 111 W CA -2.649 54.786 57.345 0.150 0.000 1.270 111 W CB 1.415 30.858 29.460 -0.029 0.000 1.273 111 W HN 0.027 nan 8.180 nan 0.000 0.424 112 P HA -0.107 nan 4.420 nan 0.000 0.266 112 P C 1.109 178.493 177.300 0.141 0.000 1.186 112 P CA 0.879 64.061 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 0.934 115.550 114.554 0.103 0.000 2.527 113 T HA -0.264 4.087 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 64.003 62.100 0.076 0.000 1.168 113 T CB -1.922 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 0.043 4.003 3.960 0.000 0.000 0.207 114 G HA3 0.043 4.003 3.960 0.000 0.000 0.207 114 G C 1.579 176.461 174.900 -0.030 0.000 1.151 114 G CA 0.839 45.926 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 1.110 175.768 174.600 0.098 0.000 1.032 115 S CA 0.218 58.513 58.200 0.158 0.000 0.973 115 S CB 0.010 63.393 63.200 0.305 0.000 0.849 115 S HN 0.001 nan 8.310 nan 0.000 0.465 116 V N 2.506 122.368 119.914 -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 -0.543 61.617 62.300 -0.232 0.000 0.938 116 V CB 0.568 32.107 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 -0.337 0.000 1.033 117 Y CA -1.217 56.814 58.100 -0.116 0.000 1.094 117 Y CB 1.578 40.031 38.460 -0.011 0.000 1.210 117 Y HN 0.491 nan 8.280 nan 0.000 0.456 118 F N 3.073 123.048 119.950 0.042 0.000 2.366 118 F HA 0.456 4.983 4.527 0.000 0.000 0.366 118 F C -0.336 175.422 175.800 -0.070 0.000 1.096 118 F CA -1.264 56.768 58.000 0.054 0.000 1.060 118 F CB 0.747 39.766 39.000 0.032 0.000 1.282 118 F HN 0.100 nan 8.300 nan 0.000 0.450 119 K N 2.732 123.001 120.400 -0.219 0.000 2.213 119 K HA 0.311 4.631 4.320 0.000 0.000 0.270 119 K C -0.152 176.148 176.600 -0.500 0.000 1.002 119 K CA -0.467 55.635 56.287 -0.308 0.000 0.868 119 K CB 1.195 33.456 32.500 -0.397 0.000 1.093 119 K HN 0.598 nan 8.250 nan 0.000 0.454 120 E N 3.239 123.213 120.200 -0.377 0.000 1.993 120 E HA 0.080 4.430 4.350 0.000 0.000 0.271 120 E C -0.650 175.875 176.600 -0.125 0.000 1.008 120 E CA -0.599 55.536 56.400 -0.441 0.000 0.814 120 E CB 0.106 29.696 29.700 -0.183 0.000 1.098 120 E HN 0.388 nan 8.360 nan 0.000 0.407 121 Y N 0.160 120.395 120.300 -0.108 0.000 2.316 121 Y HA 0.221 4.771 4.550 0.000 0.000 0.331 121 Y C 1.292 177.209 175.900 0.028 0.000 1.083 121 Y CA -0.778 57.349 58.100 0.046 0.000 1.206 121 Y CB 0.786 39.302 38.460 0.094 0.000 1.195 121 Y HN 0.249 nan 8.280 nan 0.000 0.497 122 T N -1.433 113.193 114.554 0.120 0.000 3.100 122 T HA 0.118 4.468 4.350 0.000 0.000 0.253 122 T C -0.268 174.506 174.700 0.124 0.000 1.118 122 T CA 0.430 62.541 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 -0.519 120.084 120.400 0.339 0.000 2.609 123 D HA 0.281 4.921 4.640 0.000 0.000 0.239 123 D C 0.670 177.231 176.300 0.435 0.000 1.229 123 D CA -1.096 53.105 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 0.622 121.373 120.570 0.300 0.000 2.394 124 I HA -0.168 4.002 4.170 0.000 0.000 0.251 124 I C 2.396 178.600 176.117 0.144 0.000 1.136 124 I CA 1.468 62.867 61.300 0.165 0.000 1.425 124 I CB -0.260 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 -0.193 122.703 122.820 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 54.104 52.037 0.076 0.000 0.614 125 A CB -0.706 18.333 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 62.736 63.200 0.138 0.000 0.838 126 S HN 0.587 nan 8.310 nan 0.000 0.462 127 F N 3.181 123.142 119.950 0.018 0.000 2.126 127 F HA -0.137 4.390 4.527 -0.000 0.000 0.299 127 F C 2.502 178.230 175.800 -0.121 0.000 1.096 127 F CA 2.056 60.017 58.000 -0.066 0.000 1.255 127 F CB -0.989 37.823 39.000 -0.314 0.000 0.997 127 F HN 0.387 nan 8.300 nan 0.000 0.479 128 S N -0.248 115.319 115.700 -0.222 0.000 2.400 128 S HA -0.167 4.303 4.470 0.000 0.000 0.232 128 S C 1.920 176.343 174.600 -0.294 0.000 1.025 128 S CA 1.470 59.482 58.200 -0.312 0.000 0.993 128 S CB -1.380 61.751 63.200 -0.115 0.000 0.808 128 S HN 0.252 nan 8.310 nan 0.000 0.478 129 V N 2.445 122.246 119.914 -0.188 0.000 2.232 129 V HA -0.077 4.043 4.120 0.000 0.000 0.239 129 V C 2.567 178.558 176.094 -0.172 0.000 1.040 129 V CA 2.001 64.213 62.300 -0.147 0.000 0.996 129 V CB -0.873 30.905 31.823 -0.075 0.000 0.638 129 V HN 0.467 nan 8.190 nan 0.000 0.453 130 D N 0.480 120.804 120.400 -0.128 0.000 2.363 130 D HA -0.014 4.626 4.640 0.000 0.000 0.220 130 D C -1.381 174.858 176.300 -0.102 0.000 0.994 130 D CA -0.422 53.531 54.000 -0.078 0.000 0.890 130 D CB -0.828 39.970 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 63.141 63.100 -0.419 0.000 0.945 131 P CB -1.233 29.878 31.700 -0.982 0.000 1.664 132 Q N 1.146 120.893 119.800 -0.088 0.000 2.344 132 Q HA 0.238 4.578 4.340 0.000 0.000 0.253 132 Q C 0.316 176.352 176.000 0.060 0.000 1.050 132 Q CA -0.502 55.286 55.803 -0.024 0.000 0.912 132 Q CB 0.563 29.309 28.738 0.013 0.000 1.258 132 Q HN 0.407 nan 8.270 nan 0.000 0.443 133 L N 3.247 124.479 121.223 0.015 0.000 2.562 133 L HA -0.103 4.237 4.340 0.000 0.000 0.271 133 L C 0.780 177.750 176.870 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 4.621 125.009 120.300 0.147 0.000 2.347 134 Y HA -0.013 4.537 4.550 0.000 0.000 0.294 134 Y C 1.431 177.300 175.900 -0.052 0.000 1.117 134 Y CA -0.150 57.959 58.100 0.015 0.000 1.184 134 Y CB 0.414 38.856 38.460 -0.029 0.000 1.047 134 Y HN 0.707 nan 8.280 nan 0.000 0.546 135 c N -0.165 118.407 118.600 -0.047 0.000 2.407 135 c HA 0.388 4.958 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 -0.749 55.492 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 0.442 nan 8.230 nan 0.000 0.527 136 D N 0.165 120.531 120.400 -0.056 0.000 2.126 136 D HA -0.097 4.543 4.640 0.000 0.000 0.190 136 D C -0.024 176.134 176.300 -0.236 0.000 1.001 136 D CA 2.138 56.065 54.000 -0.123 0.000 0.841 136 D CB -0.294 40.497 40.800 -0.014 0.000 0.949 136 D HN 0.755 nan 8.370 nan 0.000 0.446 137 Y N 0.351 120.686 120.300 0.058 0.000 2.341 137 Y HA 0.359 4.909 4.550 -0.000 0.000 0.338 137 Y C 0.277 176.226 175.900 0.081 0.000 0.965 137 Y CA -0.778 57.361 58.100 0.064 0.000 1.108 137 Y CB 1.183 39.684 38.460 0.068 0.000 1.180 137 Y HN -0.237 nan 8.280 nan 0.000 0.458 138 N N 2.556 121.397 118.700 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 52.731 53.050 0.293 0.000 0.903 138 N CB 3.010 41.653 38.487 0.259 0.000 1.218 138 N HN 0.433 nan 8.380 nan 0.000 0.487 139 V N 2.847 122.926 119.914 0.275 0.000 2.407 139 V HA 0.397 4.517 4.120 0.000 0.000 0.291 139 V C -0.831 175.437 176.094 0.288 0.000 1.018 139 V CA -0.580 61.849 62.300 0.215 0.000 0.842 139 V CB 1.461 33.372 31.823 0.146 0.000 0.996 139 V HN 0.350 nan 8.190 nan 0.000 0.426 140 V N 8.333 128.385 119.914 0.230 0.000 2.394 140 V HA 0.566 4.686 4.120 0.000 0.000 0.282 140 V C -0.569 175.626 176.094 0.169 0.000 1.031 140 V CA -0.575 61.849 62.300 0.208 0.000 0.881 140 V CB 1.576 33.423 31.823 0.040 0.000 0.982 140 V HN 0.832 nan 8.190 nan 0.000 0.451 141 L N 8.060 129.430 121.223 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 0.340 0.000 1.058 141 L CA 0.556 55.564 54.840 0.279 0.000 0.809 141 L CB 1.117 43.373 42.059 0.328 0.000 1.179 141 L HN 0.616 nan 8.230 nan 0.000 0.429 142 M N 4.385 124.144 119.600 0.265 0.000 2.134 142 M HA 0.343 4.824 4.480 0.000 0.000 0.310 142 M C -0.353 176.101 176.300 0.257 0.000 0.966 142 M CA -0.526 54.928 55.300 0.258 0.000 0.922 142 M CB 1.828 34.507 32.600 0.131 0.000 1.537 142 M HN 0.349 nan 8.290 nan 0.000 0.424 143 K N 4.012 124.598 120.400 0.311 0.000 2.240 143 K HA 0.253 4.573 4.320 0.000 0.000 0.271 143 K C -1.064 175.650 176.600 0.190 0.000 1.018 143 K CA -0.404 56.011 56.287 0.214 0.000 0.874 143 K CB 1.011 33.654 32.500 0.239 0.000 1.098 143 K HN 0.786 nan 8.250 nan 0.000 0.458 144 Y N 4.283 124.576 120.300 -0.012 0.000 2.944 144 Y HA -0.168 4.382 4.550 0.000 0.000 0.340 144 Y C -0.813 175.056 175.900 -0.052 0.000 1.275 144 Y CA 0.243 58.327 58.100 -0.027 0.000 1.590 144 Y CB 0.492 38.926 38.460 -0.043 0.000 1.218 144 Y HN 0.505 nan 8.280 nan 0.000 0.576 145 D N 5.886 126.649 120.400 0.604 0.000 2.473 145 D HA 0.267 4.907 4.640 0.000 0.000 0.253 145 D C 0.383 176.885 176.300 0.336 0.000 1.233 145 D CA -0.122 54.097 54.000 0.365 0.000 0.908 145 D CB 1.698 42.604 40.800 0.176 0.000 1.170 145 D HN 0.718 nan 8.370 nan 0.000 0.558 146 A N 1.393 124.547 122.820 0.557 0.000 2.015 146 A HA -0.094 4.226 4.320 0.000 0.000 0.219 146 A C 1.829 179.464 177.584 0.085 0.000 1.163 146 A CA 1.258 53.481 52.037 0.311 0.000 0.646 146 A CB -0.081 19.257 19.000 0.563 0.000 0.806 146 A HN 0.448 nan 8.150 nan 0.000 0.448 147 T N -0.137 114.475 114.554 0.096 0.000 3.043 147 T HA 0.146 4.496 4.350 0.000 0.000 0.263 147 T C 1.422 176.141 174.700 0.032 0.000 1.094 147 T CA 0.645 62.775 62.100 0.051 0.000 1.127 147 T CB -0.135 68.764 68.868 0.052 0.000 0.905 147 T HN 0.358 nan 8.240 nan 0.000 0.490 148 L N 0.829 122.075 121.223 0.037 0.000 2.567 148 L HA 0.158 4.498 4.340 0.000 0.000 0.225 148 L C 2.535 179.406 176.870 0.002 0.000 1.119 148 L CA 0.187 55.046 54.840 0.030 0.000 0.871 148 L CB -0.449 41.644 42.059 0.057 0.000 1.036 148 L HN 0.284 nan 8.230 nan 0.000 0.459 149 Q N 0.837 120.614 119.800 -0.038 0.000 2.129 149 Q HA -0.341 3.999 4.340 0.000 0.000 0.218 149 Q C 2.155 178.131 176.000 -0.041 0.000 1.040 149 Q CA 2.594 58.350 55.803 -0.079 0.000 0.913 149 Q CB -0.290 28.378 28.738 -0.115 0.000 1.030 149 Q HN 0.430 nan 8.270 nan 0.000 0.419 150 L N 0.870 122.079 121.223 -0.024 0.000 2.201 150 L HA -0.153 4.187 4.340 0.000 0.000 0.212 150 L C 1.459 178.327 176.870 -0.003 0.000 1.105 150 L CA 1.864 56.697 54.840 -0.011 0.000 0.775 150 L CB -0.313 41.743 42.059 -0.005 0.000 0.913 150 L HN 0.261 nan 8.230 nan 0.000 0.440 151 D N -0.774 119.628 120.400 0.003 0.000 2.144 151 D HA -0.199 4.441 4.640 0.000 0.000 0.200 151 D C 2.218 178.526 176.300 0.013 0.000 0.978 151 D CA 1.607 55.614 54.000 0.011 0.000 0.833 151 D CB -0.138 40.678 40.800 0.025 0.000 0.961 151 D HN 0.405 nan 8.370 nan 0.000 0.470 152 M N 0.435 120.043 119.600 0.015 0.000 2.132 152 M HA -0.107 4.373 4.480 0.000 0.000 0.263 152 M C 2.297 178.606 176.300 0.015 0.000 1.065 152 M CA 1.000 56.312 55.300 0.020 0.000 1.122 152 M CB -0.170 32.435 32.600 0.008 0.000 1.365 152 M HN -0.111 nan 8.290 nan 0.000 0.411 153 S N 0.514 116.216 115.700 0.003 0.000 2.356 153 S HA -0.130 4.340 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 1.270 59.475 58.200 0.008 0.000 1.005 153 S CB -0.419 62.781 63.200 0.000 0.000 0.867 153 S HN 0.499 nan 8.310 nan 0.000 0.449 154 E N 0.733 120.936 120.200 0.005 0.000 2.106 154 E HA -0.104 4.246 4.350 0.000 0.000 0.192 154 E C 2.081 178.665 176.600 -0.027 0.000 0.984 154 E CA 0.789 57.182 56.400 -0.012 0.000 0.806 154 E CB -0.265 29.418 29.700 -0.028 0.000 0.750 154 E HN 0.272 nan 8.360 nan 0.000 0.458 155 L N 0.985 122.198 121.223 -0.018 0.000 2.109 155 L HA -0.055 4.285 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 1.599 56.421 54.840 -0.030 0.000 0.760 155 L CB -0.420 41.650 42.059 0.018 0.000 0.910 155 L HN 0.014 nan 8.230 nan 0.000 0.437 156 A N -0.770 122.075 122.820 0.042 0.000 1.858 156 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 1.190 156 A CA 1.794 53.867 52.037 0.061 0.000 0.617 156 A CB -1.046 17.985 19.000 0.052 0.000 0.827 156 A HN 0.509 nan 8.150 nan 0.000 0.443 157 D N -0.304 120.155 120.400 0.099 0.000 2.190 157 D HA -0.144 4.496 4.640 0.000 0.000 0.200 157 D C 1.733 178.247 176.300 0.357 0.000 0.992 157 D CA 1.251 55.367 54.000 0.194 0.000 0.854 157 D CB -0.169 40.742 40.800 0.185 0.000 0.936 157 D HN 0.468 nan 8.370 nan 0.000 0.462 158 L N -0.509 120.820 121.223 0.176 0.000 2.102 158 L HA 0.021 4.361 4.340 0.000 0.000 0.202 158 L C 2.540 179.517 176.870 0.179 0.000 1.076 158 L CA 0.448 55.368 54.840 0.132 0.000 0.761 158 L CB -0.156 41.798 42.059 -0.175 0.000 0.921 158 L HN 0.056 nan 8.230 nan 0.000 0.444 159 I N -0.310 120.298 120.570 0.063 0.000 2.193 159 I HA -0.272 3.898 4.170 0.000 0.000 0.240 159 I C 2.289 178.447 176.117 0.068 0.000 1.084 159 I CA 1.224 62.545 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 0.289 121.559 121.223 0.077 0.000 2.353 160 L HA -0.143 4.197 4.340 0.000 0.000 0.220 160 L C 0.424 177.311 176.870 0.028 0.000 1.133 160 L CA 1.032 55.904 54.840 0.053 0.000 0.798 160 L CB -0.703 41.388 42.059 0.052 0.000 0.922 160 L HN 0.353 nan 8.230 nan 0.000 0.445 161 N N -1.137 117.596 118.700 0.055 0.000 2.457 161 N HA 0.250 4.990 4.740 0.000 0.000 0.290 161 N C -0.672 174.774 175.510 -0.106 0.000 1.232 161 N CA -0.733 52.264 53.050 -0.088 0.000 0.852 161 N CB 1.411 39.753 38.487 -0.242 0.000 1.313 161 N HN -0.156 nan 8.380 nan 0.000 0.522 162 E N 0.654 120.697 120.200 -0.262 0.000 2.146 162 E HA 0.288 4.638 4.350 0.000 0.000 0.282 162 E C -1.782 174.639 176.600 -0.299 0.000 0.989 162 E CA -0.292 56.000 56.400 -0.179 0.000 0.799 162 E CB 0.444 30.054 29.700 -0.151 0.000 1.088 162 E HN 0.324 nan 8.360 nan 0.000 0.397 163 W N 4.025 125.301 121.300 -0.040 0.000 2.761 163 W HA 0.542 5.202 4.660 0.000 0.000 0.340 163 W C -1.129 175.369 176.519 -0.035 0.000 1.072 163 W CA -0.984 56.339 57.345 -0.037 0.000 1.215 163 W CB 1.441 30.877 29.460 -0.040 0.000 1.420 163 W HN 0.361 nan 8.180 nan 0.000 0.519 164 L N 3.874 125.247 121.223 0.250 0.000 2.376 164 L HA 0.733 5.073 4.340 0.000 0.000 0.275 164 L C -1.050 175.911 176.870 0.151 0.000 0.987 164 L CA -0.338 54.579 54.840 0.128 0.000 0.828 164 L CB 0.758 42.849 42.059 0.052 0.000 1.249 164 L HN 0.532 nan 8.230 nan 0.000 0.409 165 c N 2.940 121.592 118.600 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 44.614 42.510 0.013 0.000 2.104 165 c HN 0.821 nan 8.230 nan 0.000 0.476 166 N N 1.185 119.873 118.700 -0.018 0.000 2.405 166 N HA 0.632 5.372 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 -0.870 52.155 53.050 -0.042 0.000 0.773 166 N CB 2.073 40.534 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 1.577 121.082 119.600 -0.158 0.000 2.383 168 M HA 0.278 4.758 4.480 0.000 0.000 0.325 168 M C -0.046 176.240 176.300 -0.024 0.000 1.092 168 M CA -0.394 54.792 55.300 -0.189 0.000 0.961 168 M CB 1.913 34.205 32.600 -0.514 0.000 1.672 168 M HN 0.218 nan 8.290 nan 0.000 0.438 169 D N 3.588 124.044 120.400 0.093 0.000 2.485 169 D HA 0.301 4.941 4.640 0.000 0.000 0.229 169 D C 0.809 177.234 176.300 0.208 0.000 1.101 169 D CA -0.132 53.950 54.000 0.137 0.000 0.906 169 D CB 0.610 41.508 40.800 0.164 0.000 1.019 169 D HN 0.623 nan 8.370 nan 0.000 0.516 170 I N 1.417 122.090 120.570 0.171 0.000 2.315 170 I HA -0.297 3.873 4.170 0.000 0.000 0.251 170 I C 2.063 178.207 176.117 0.045 0.000 1.125 170 I CA 0.935 62.307 61.300 0.121 0.000 1.392 170 I CB -0.080 37.963 38.000 0.071 0.000 1.065 170 I HN 0.308 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 0.007 0.000 1.162 171 T CB -0.102 68.771 68.868 0.010 0.000 0.863 171 T HN 0.109 nan 8.240 nan 0.000 0.414 172 L N -0.912 120.299 121.223 -0.021 0.000 2.509 172 L HA 0.319 4.659 4.340 0.000 0.000 0.222 172 L C -0.424 176.126 176.870 -0.533 0.000 1.123 172 L CA 0.815 55.500 54.840 -0.259 0.000 0.856 172 L CB -0.996 40.933 42.059 -0.218 0.000 0.985 172 L HN 0.344 nan 8.230 nan 0.000 0.456 173 Y N -0.892 119.434 120.300 0.043 0.000 2.399 173 Y HA 0.330 4.880 4.550 0.000 0.000 0.327 173 Y C -0.295 175.576 175.900 -0.048 0.000 1.111 173 Y CA -1.716 56.391 58.100 0.012 0.000 1.047 173 Y CB 1.066 39.527 38.460 0.002 0.000 1.259 173 Y HN 0.050 nan 8.280 nan 0.000 0.434 174 Y N 2.384 122.682 120.300 -0.003 0.000 2.327 174 Y HA 0.680 5.230 4.550 0.000 0.000 0.336 174 Y C -0.794 175.029 175.900 -0.129 0.000 1.035 174 Y CA -1.556 56.424 58.100 -0.201 0.000 1.165 174 Y CB 0.194 38.591 38.460 -0.104 0.000 1.181 174 Y HN 0.518 nan 8.280 nan 0.000 0.494 175 Y N 1.231 121.566 120.300 0.058 0.000 2.645 175 Y HA 0.728 5.278 4.550 0.000 0.000 0.341 175 Y C -0.379 175.628 175.900 0.178 0.000 1.234 175 Y CA -1.525 56.593 58.100 0.030 0.000 1.352 175 Y CB 0.536 38.992 38.460 -0.008 0.000 1.556 175 Y HN 0.644 nan 8.280 nan 0.000 0.607 176 Q N -0.864 119.197 119.800 0.436 0.000 2.438 176 Q HA 0.400 4.740 4.340 0.000 0.000 0.272 176 Q C -2.081 174.032 176.000 0.189 0.000 0.994 176 Q CA -1.004 54.925 55.803 0.211 0.000 0.887 176 Q CB 1.834 30.602 28.738 0.050 0.000 1.432 176 Q HN 0.714 nan 8.270 nan 0.000 0.392 177 Q N 0.977 120.770 119.800 -0.013 0.000 2.230 177 Q HA 0.377 4.717 4.340 0.000 0.000 0.248 177 Q C -0.078 175.895 176.000 -0.046 0.000 0.915 177 Q CA 0.006 55.766 55.803 -0.072 0.000 0.900 177 Q CB 1.657 30.213 28.738 -0.304 0.000 1.229 177 Q HN 0.831 nan 8.270 nan 0.000 0.439 178 T N -0.289 114.252 114.554 -0.022 0.000 3.004 178 T HA 0.006 4.356 4.350 0.000 0.000 0.243 178 T C 0.067 174.750 174.700 -0.028 0.000 1.020 178 T CA 0.655 62.744 62.100 -0.017 0.000 1.145 178 T CB 0.189 69.055 68.868 -0.003 0.000 0.876 178 T HN 0.699 nan 8.240 nan 0.000 0.449 179 D N 0.531 120.912 120.400 -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 1.136 41.919 40.800 -0.029 0.000 1.444 179 D HN 0.265 nan 8.370 nan 0.000 0.568 180 E N -0.600 119.577 120.200 -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 0.669 57.045 56.400 -0.039 0.000 0.883 180 E CB -0.159 29.519 29.700 -0.036 0.000 0.818 180 E HN 0.433 nan 8.360 nan 0.000 0.548 181 A N 0.702 123.498 122.820 -0.040 0.000 2.469 181 A HA 0.155 4.475 4.320 0.000 0.000 0.245 181 A C 0.311 177.897 177.584 0.004 0.000 1.221 181 A CA -0.461 51.550 52.037 -0.044 0.000 0.946 181 A CB 0.264 19.218 19.000 -0.076 0.000 1.049 181 A HN 0.131 nan 8.150 nan 0.000 0.529 182 N N 1.565 120.267 118.700 0.003 0.000 2.457 182 N HA 0.318 5.058 4.740 0.000 0.000 0.250 182 N C -0.985 174.516 175.510 -0.014 0.000 0.982 182 N CA 0.089 53.156 53.050 0.028 0.000 0.941 182 N CB 0.496 38.985 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 -0.834 175.831 176.600 0.109 0.000 0.973 183 K CA -0.512 55.780 56.287 0.008 0.000 0.828 183 K CB 1.586 34.175 32.500 0.149 0.000 1.272 183 K HN 0.417 nan 8.250 nan 0.000 0.439 184 W N 2.826 124.121 121.300 -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 -0.957 56.351 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 0.428 176.484 176.117 -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 7.839 123.503 115.700 -0.059 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 2.401 65.598 63.200 -0.005 0.000 1.056 186 S HN 0.712 nan 8.310 nan 0.000 0.494 187 M N 0.675 120.235 119.600 -0.066 0.000 2.490 187 M HA 0.784 5.264 4.480 0.000 0.000 0.286 187 M C -0.700 175.570 176.300 -0.050 0.000 1.185 187 M CA -0.317 54.944 55.300 -0.065 0.000 0.912 187 M CB 1.490 34.032 32.600 -0.097 0.000 1.744 187 M HN 1.132 nan 8.290 nan 0.000 0.494 188 G N 1.140 109.918 108.800 -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 -0.381 174.511 174.900 -0.013 0.000 1.271 188 G CA 0.027 45.112 45.100 -0.026 0.000 0.893 188 G HN 0.749 nan 8.290 nan 0.000 0.485 189 S N -0.637 115.058 115.700 -0.008 0.000 2.365 189 S HA 0.104 4.574 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 2.004 60.203 58.200 -0.000 0.000 1.060 189 S CB -0.319 62.882 63.200 0.000 0.000 0.974 189 S HN 1.419 nan 8.310 nan 0.000 0.427 190 S N -0.529 115.171 115.700 0.000 0.000 2.721 190 S HA 0.377 4.847 4.470 0.000 0.000 0.264 190 S C -1.045 173.556 174.600 0.002 0.000 1.161 190 S CA -0.667 57.535 58.200 0.003 0.000 1.113 190 S CB 0.853 64.055 63.200 0.004 0.000 1.079 190 S HN 0.422 nan 8.310 nan 0.000 0.479 191 c N 5.067 123.669 118.600 0.004 0.000 2.256 191 c HA 0.685 5.255 4.570 0.000 0.000 0.333 191 c C 0.278 174.378 174.090 0.017 0.000 1.183 191 c CA 0.018 56.351 56.329 0.007 0.000 1.692 191 c CB -0.972 41.541 42.510 0.004 0.000 2.274 191 c HN 0.866 nan 8.230 nan 0.000 0.509 192 T N 7.017 121.582 114.554 0.017 0.000 2.864 192 T HA 0.453 4.803 4.350 0.000 0.000 0.310 192 T C -0.369 174.352 174.700 0.036 0.000 1.040 192 T CA -0.059 62.056 62.100 0.024 0.000 0.977 192 T CB 0.327 69.202 68.868 0.013 0.000 0.976 192 T HN 0.497 nan 8.240 nan 0.000 0.459 193 I N 3.450 124.057 120.570 0.061 0.000 2.339 193 I HA 0.403 4.573 4.170 0.000 0.000 0.290 193 I C 0.197 176.384 176.117 0.118 0.000 0.994 193 I CA -0.791 60.566 61.300 0.094 0.000 1.191 193 I CB 1.270 39.350 38.000 0.134 0.000 1.343 193 I HN 0.275 nan 8.210 nan 0.000 0.458 194 K N 5.394 125.874 120.400 0.134 0.000 2.221 194 K HA 0.763 5.083 4.320 0.000 0.000 0.258 194 K C -1.082 175.712 176.600 0.323 0.000 0.944 194 K CA -0.765 55.642 56.287 0.199 0.000 0.823 194 K CB 3.028 35.628 32.500 0.168 0.000 1.113 194 K HN 0.268 nan 8.250 nan 0.000 0.431 195 V N 1.325 121.400 119.914 0.268 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 -0.811 61.581 62.300 0.154 0.000 0.963 195 V CB 1.991 33.893 31.823 0.131 0.000 1.025 195 V HN 0.984 nan 8.190 nan 0.000 0.432 196 c N 6.556 124.909 118.600 -0.412 0.000 2.660 196 c HA 0.552 5.122 4.570 0.000 0.000 0.336 196 c C -2.759 171.087 174.090 -0.405 0.000 1.058 196 c CA -1.868 54.049 56.329 -0.687 0.000 1.368 196 c CB 1.124 42.752 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 -0.961 176.297 177.300 -0.070 0.000 1.205 197 P CA 0.533 63.512 63.100 -0.201 0.000 0.765 197 P CB 0.719 32.278 31.700 -0.236 0.000 0.828 198 L N 3.528 124.788 121.223 0.062 0.000 2.317 198 L HA 0.391 4.731 4.340 0.000 0.000 0.281 198 L C 1.341 178.223 176.870 0.019 0.000 1.024 198 L CA -0.947 53.867 54.840 -0.043 0.000 0.810 198 L CB 1.120 43.078 42.059 -0.169 0.000 1.240 198 L HN 0.437 nan 8.230 nan 0.000 0.427 199 N N -0.107 118.582 118.700 -0.018 0.000 2.364 199 N HA 0.040 4.780 4.740 0.000 0.000 0.264 199 N C 0.571 176.095 175.510 0.023 0.000 1.263 199 N CA -0.166 52.888 53.050 0.008 0.000 0.959 199 N CB 0.663 39.144 38.487 -0.010 0.000 1.204 199 N HN 0.644 nan 8.380 nan 0.000 0.550 200 T N -2.574 112.000 114.554 0.034 0.000 3.541 200 T HA -0.004 4.346 4.350 0.000 0.000 0.255 200 T C 0.544 175.267 174.700 0.039 0.000 1.158 200 T CA 0.532 62.661 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 -0.171 119.638 119.800 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 0.492 115.001 114.554 -0.074 0.000 4.897 202 T HA -0.135 4.215 4.350 0.000 0.000 0.293 202 T C -0.368 174.207 174.700 -0.208 0.000 1.495 202 T CA 0.234 62.198 62.100 -0.227 0.000 2.723 202 T CB -1.302 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 1.240 178.032 176.870 -0.130 0.000 1.022 203 L CA -0.072 54.699 54.840 -0.115 0.000 0.812 203 L CB 0.868 42.885 42.059 -0.070 0.000 1.257 203 L HN 0.305 nan 8.230 nan 0.000 0.435 204 G N 1.705 110.426 108.800 -0.132 0.000 2.636 204 G HA2 0.366 4.326 3.960 0.000 0.000 0.246 204 G HA3 0.366 4.326 3.960 0.000 0.000 0.246 204 G C -0.566 174.264 174.900 -0.116 0.000 1.216 204 G CA -0.154 44.852 45.100 -0.156 0.000 0.854 204 G HN 0.636 nan 8.290 nan 0.000 0.572 205 I N 0.801 121.295 120.570 -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 0.456 38.416 38.000 -0.066 0.000 1.225 205 I HN 0.993 nan 8.210 nan 0.000 0.482 206 G N 4.786 113.535 108.800 -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 -0.040 45.014 45.100 -0.078 0.000 0.660 206 G HN 1.012 nan 8.290 nan 0.000 0.525 207 c N -1.786 116.741 118.600 -0.122 0.000 3.312 207 c HA 0.779 5.349 4.570 0.000 0.000 0.332 207 c C -0.473 173.552 174.090 -0.109 0.000 1.340 207 c CA -1.692 54.554 56.329 -0.138 0.000 1.265 207 c CB 1.192 43.512 42.510 -0.317 0.000 1.563 207 c HN 0.528 nan 8.230 nan 0.000 0.471 208 L N 2.273 123.476 121.223 -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 1.828 43.907 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 1.297 176.086 174.700 0.147 0.000 1.170 209 T CA 1.588 63.728 62.100 0.068 0.000 1.072 209 T CB -0.406 68.433 68.868 -0.049 0.000 0.863 209 T HN 0.645 nan 8.240 nan 0.000 0.562 210 T N 0.528 115.148 114.554 0.111 0.000 3.033 210 T HA 0.111 4.461 4.350 0.000 0.000 0.248 210 T C 0.362 175.094 174.700 0.053 0.000 1.040 210 T CA 0.249 62.386 62.100 0.062 0.000 1.133 210 T CB 0.061 68.945 68.868 0.026 0.000 0.895 210 T HN 0.369 nan 8.240 nan 0.000 0.465 211 D N 1.902 122.360 120.400 0.096 0.000 2.453 211 D HA 0.216 4.856 4.640 0.000 0.000 0.238 211 D C 1.054 177.397 176.300 0.071 0.000 1.088 211 D CA -0.252 53.774 54.000 0.042 0.000 0.854 211 D CB 1.460 42.282 40.800 0.036 0.000 1.076 211 D HN 0.150 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 -0.020 4.330 4.350 0.000 0.000 0.267 212 T C 1.494 176.124 174.700 -0.115 0.000 1.164 212 T CA 0.635 62.389 62.100 -0.577 0.000 1.075 212 T CB -0.008 68.398 68.868 -0.769 0.000 0.904 212 T HN 0.289 nan 8.240 nan 0.000 0.540 213 A N 1.726 124.548 122.820 0.002 0.000 2.208 213 A HA 0.159 4.479 4.320 0.000 0.000 0.209 213 A C 2.382 180.026 177.584 0.099 0.000 1.161 213 A CA 0.989 53.046 52.037 0.033 0.000 0.782 213 A CB -0.635 18.373 19.000 0.013 0.000 0.816 213 A HN 0.676 nan 8.150 nan 0.000 0.477 214 T N -4.064 110.606 114.554 0.195 0.000 3.054 214 T HA 0.363 4.713 4.350 0.000 0.000 0.255 214 T C 0.308 175.131 174.700 0.204 0.000 1.035 214 T CA -0.459 61.739 62.100 0.163 0.000 0.941 214 T CB -0.415 68.521 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 0.432 4.959 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 -0.982 57.002 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 0.723 120.989 120.200 0.110 0.000 2.129 216 E HA 0.154 4.504 4.350 0.000 0.000 0.268 216 E C -0.885 175.772 176.600 0.094 0.000 0.900 216 E CA -0.563 55.871 56.400 0.056 0.000 0.755 216 E CB 1.237 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 1.927 122.177 120.200 0.083 0.000 2.290 217 E HA 0.140 4.490 4.350 0.000 0.000 0.277 217 E C 0.530 177.170 176.600 0.066 0.000 1.035 217 E CA -0.190 56.258 56.400 0.079 0.000 0.873 217 E CB 0.664 30.399 29.700 0.059 0.000 1.029 217 E HN 0.357 nan 8.360 nan 0.000 0.419 218 V N 1.348 121.311 119.914 0.081 0.000 3.253 218 V HA 0.686 4.806 4.120 0.000 0.000 0.320 218 V C -0.111 176.025 176.094 0.070 0.000 1.442 218 V CA 0.208 62.553 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 0.638 4.958 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 0.795 19.832 19.000 0.061 0.000 1.376 219 A HN 0.229 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 62.852 62.100 0.025 0.000 1.071 220 T CB 0.639 69.520 68.868 0.022 0.000 1.089 220 T HN 2.358 nan 8.240 nan 0.000 0.527 221 A N 2.593 125.424 122.820 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 0.015 0.000 1.467 221 A CA 0.343 52.388 52.037 0.014 0.000 0.731 221 A CB -1.354 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 -0.302 119.907 120.200 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 0.703 30.409 29.700 0.010 0.000 1.168 222 E HN 0.470 nan 8.360 nan 0.000 0.423 223 K N -0.202 120.199 120.400 0.001 0.000 2.352 223 K HA 0.165 4.485 4.320 0.000 0.000 0.194 223 K C -0.075 176.508 176.600 -0.029 0.000 1.038 223 K CA 0.078 56.361 56.287 -0.006 0.000 1.023 223 K CB 0.454 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 0.221 121.425 121.223 -0.033 0.000 2.588 224 L HA 0.350 4.690 4.340 0.000 0.000 0.263 224 L C -1.998 174.845 176.870 -0.045 0.000 0.935 224 L CA -0.589 54.214 54.840 -0.060 0.000 0.891 224 L CB 2.268 44.279 42.059 -0.081 0.000 1.318 224 L HN -0.327 nan 8.230 nan 0.000 0.409 225 V N 6.310 126.194 119.914 -0.051 0.000 2.668 225 V HA 0.498 4.618 4.120 0.000 0.000 0.304 225 V C -0.492 175.582 176.094 -0.035 0.000 1.071 225 V CA -0.331 61.954 62.300 -0.024 0.000 0.894 225 V CB 2.091 33.922 31.823 0.013 0.000 1.008 225 V HN 0.613 nan 8.190 nan 0.000 0.425 226 I N 4.295 124.846 120.570 -0.033 0.000 2.347 226 I HA 0.319 4.489 4.170 0.000 0.000 0.283 226 I C 0.308 176.436 176.117 0.019 0.000 1.058 226 I CA -0.089 61.188 61.300 -0.038 0.000 1.202 226 I CB 1.499 39.461 38.000 -0.063 0.000 1.386 226 I HN 0.573 nan 8.210 nan 0.000 0.475 227 T N 3.477 118.075 114.554 0.073 0.000 2.889 227 T HA 0.203 4.553 4.350 0.000 0.000 0.291 227 T C -0.319 174.350 174.700 -0.050 0.000 0.995 227 T CA -0.515 61.637 62.100 0.086 0.000 1.092 227 T CB 1.587 70.612 68.868 0.261 0.000 0.954 227 T HN 0.460 nan 8.240 nan 0.000 0.506 228 D N 2.010 122.361 120.400 -0.082 0.000 2.757 228 D HA 0.463 5.103 4.640 0.000 0.000 0.249 228 D C -0.958 175.248 176.300 -0.158 0.000 1.168 228 D CA -0.450 53.448 54.000 -0.170 0.000 0.870 228 D CB 1.915 42.665 40.800 -0.083 0.000 1.411 228 D HN 0.314 nan 8.370 nan 0.000 0.525 229 V N 1.631 121.389 119.914 -0.260 0.000 3.046 229 V HA 0.373 4.493 4.120 0.000 0.000 0.316 229 V C 0.513 176.572 176.094 -0.059 0.000 1.104 229 V CA -1.113 61.138 62.300 -0.082 0.000 1.006 229 V CB 1.772 33.636 31.823 0.069 0.000 1.058 229 V HN 0.400 nan 8.190 nan 0.000 0.440 230 V N 2.344 122.288 119.914 0.050 0.000 2.506 230 V HA -0.036 4.084 4.120 0.000 0.000 0.296 230 V C 0.521 176.602 176.094 -0.022 0.000 1.004 230 V CA 0.406 62.720 62.300 0.022 0.000 1.150 230 V CB -0.648 31.212 31.823 0.062 0.000 0.911 230 V HN 0.838 nan 8.190 nan 0.000 0.476 231 D N 4.638 125.007 120.400 -0.052 0.000 2.525 231 D HA 0.193 4.833 4.640 0.000 0.000 0.235 231 D C 1.160 177.438 176.300 -0.038 0.000 1.137 231 D CA 1.621 55.582 54.000 -0.065 0.000 0.868 231 D CB 1.013 41.782 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 -0.164 3.796 3.960 0.000 0.000 0.255 232 G HA3 -0.164 3.796 3.960 0.000 0.000 0.255 232 G C -0.202 174.697 174.900 -0.001 0.000 1.062 232 G CA 0.000 45.091 45.100 -0.015 0.000 0.815 232 G HN 0.461 nan 8.290 nan 0.000 0.497 233 V N 0.286 120.177 119.914 -0.037 0.000 2.733 233 V HA 0.448 4.568 4.120 0.000 0.000 0.306 233 V C -0.126 175.920 176.094 -0.079 0.000 1.084 233 V CA -1.601 60.707 62.300 0.013 0.000 0.905 233 V CB 1.926 33.832 31.823 0.138 0.000 1.010 233 V HN 0.321 nan 8.190 nan 0.000 0.424 234 N N 2.347 121.134 118.700 0.146 0.000 2.530 234 N HA 0.441 5.181 4.740 0.000 0.000 0.277 234 N C -0.716 175.076 175.510 0.470 0.000 1.168 234 N CA -0.089 53.141 53.050 0.300 0.000 0.979 234 N CB 0.785 39.691 38.487 0.699 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 32.399 29.762 0.295 0.000 1.648 235 H HN 0.219 nan 8.280 nan 0.000 0.529 236 K N 3.131 123.572 120.400 0.068 0.000 2.297 236 K HA 0.185 4.505 4.320 0.000 0.000 0.286 236 K C -0.966 175.697 176.600 0.106 0.000 1.053 236 K CA -0.576 55.739 56.287 0.046 0.000 0.940 236 K CB 0.772 33.314 32.500 0.071 0.000 1.019 236 K HN 0.303 nan 8.250 nan 0.000 0.475 237 L N 3.425 124.625 121.223 -0.039 0.000 2.334 237 L HA 0.318 4.658 4.340 0.000 0.000 0.275 237 L C -0.978 175.940 176.870 0.081 0.000 1.036 237 L CA 0.032 54.883 54.840 0.017 0.000 0.807 237 L CB 1.649 43.589 42.059 -0.200 0.000 1.231 237 L HN 0.629 nan 8.230 nan 0.000 0.438 238 D N 3.151 123.614 120.400 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 -0.004 0.000 1.229 238 D CA -0.231 53.754 54.000 -0.025 0.000 0.914 238 D CB 0.839 41.501 40.800 -0.231 0.000 1.140 238 D HN 0.247 nan 8.370 nan 0.000 0.516 239 V N 1.472 121.389 119.914 0.005 0.000 3.109 239 V HA 0.471 4.591 4.120 0.000 0.000 0.317 239 V C 1.215 177.302 176.094 -0.012 0.000 1.074 239 V CA -0.710 61.596 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 0.651 nan 8.190 nan 0.000 0.458 240 T N -2.451 112.098 114.554 -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 0.166 62.256 62.100 -0.016 0.000 1.224 240 T CB -0.576 68.284 68.868 -0.013 0.000 1.192 240 T HN 0.939 nan 8.240 nan 0.000 0.756 241 T N -0.524 114.022 114.554 -0.014 0.000 2.882 241 T HA -0.244 4.106 4.350 0.000 0.000 0.268 241 T C 2.138 176.830 174.700 -0.013 0.000 1.104 241 T CA 1.168 63.260 62.100 -0.013 0.000 1.118 241 T CB -0.636 68.225 68.868 -0.011 0.000 0.831 241 T HN 0.656 nan 8.240 nan 0.000 0.529 242 A N 2.014 124.826 122.820 -0.014 0.000 1.858 242 A HA -0.050 4.270 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 2.355 54.384 52.037 -0.012 0.000 0.617 242 A CB -1.237 17.755 19.000 -0.013 0.000 0.827 242 A HN 0.740 nan 8.150 nan 0.000 0.443 243 T N -5.195 109.353 114.554 -0.010 0.000 3.040 243 T HA 0.292 4.642 4.350 0.000 0.000 0.250 243 T C 0.317 175.010 174.700 -0.011 0.000 1.058 243 T CA 0.271 62.366 62.100 -0.009 0.000 0.988 243 T CB -0.621 68.244 68.868 -0.006 0.000 0.993 243 T HN 0.323 nan 8.240 nan 0.000 0.519 244 c N 0.894 119.486 118.600 -0.013 0.000 2.667 244 c HA 0.814 5.384 4.570 0.000 0.000 0.323 244 c C -0.078 173.999 174.090 -0.022 0.000 1.214 244 c CA -0.489 55.830 56.329 -0.016 0.000 1.721 244 c CB 1.899 44.403 42.510 -0.010 0.000 2.275 244 c HN 0.454 nan 8.230 nan 0.000 0.491 245 T N 2.272 116.808 114.554 -0.031 0.000 2.879 245 T HA 0.529 4.879 4.350 0.000 0.000 0.290 245 T C -1.037 173.631 174.700 -0.053 0.000 0.993 245 T CA -0.071 62.004 62.100 -0.041 0.000 0.975 245 T CB 0.902 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 4.909 125.440 120.570 -0.064 0.000 2.433 246 I HA 0.668 4.838 4.170 0.000 0.000 0.292 246 I C -0.645 175.383 176.117 -0.147 0.000 1.001 246 I CA -0.932 60.314 61.300 -0.090 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 4.926 125.342 120.500 -0.140 0.000 2.750 247 R HA 0.382 4.722 4.340 0.000 0.000 0.281 247 R C -1.147 175.080 176.300 -0.121 0.000 0.972 247 R CA -0.887 55.123 56.100 -0.149 0.000 0.912 247 R CB 1.345 31.583 30.300 -0.103 0.000 1.187 247 R HN 0.603 nan 8.270 nan 0.000 0.464 248 N N 2.270 120.891 118.700 -0.132 0.000 2.439 248 N HA 0.170 4.910 4.740 0.000 0.000 0.243 248 N C -1.014 174.541 175.510 0.076 0.000 1.088 248 N CA -0.478 52.574 53.050 0.004 0.000 0.940 248 N CB 0.603 39.044 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 0.468 5.038 4.570 0.000 0.000 0.335 249 c C 0.076 174.343 174.090 0.294 0.000 1.229 249 c CA -1.062 55.400 56.329 0.222 0.000 1.867 249 c CB 1.042 43.706 42.510 0.257 0.000 2.319 249 c HN 0.530 nan 8.230 nan 0.000 0.515 250 K N 2.181 122.720 120.400 0.231 0.000 2.235 250 K HA 0.368 4.688 4.320 0.000 0.000 0.266 250 K C -0.170 176.443 176.600 0.022 0.000 0.980 250 K CA -0.367 55.990 56.287 0.117 0.000 0.849 250 K CB 2.172 34.698 32.500 0.044 0.000 1.098 250 K HN 0.745 nan 8.250 nan 0.000 0.445 251 K N 3.068 123.354 120.400 -0.191 0.000 2.627 251 K HA 0.490 4.810 4.320 0.000 0.000 0.269 251 K C 0.546 176.898 176.600 -0.415 0.000 1.029 251 K CA -0.250 55.657 56.287 -0.634 0.000 1.026 251 K CB 0.565 32.541 32.500 -0.874 0.000 1.350 251 K HN 0.650 nan 8.250 nan 0.000 0.506 252 L N -4.808 116.133 121.223 -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 -0.714 53.958 54.840 -0.280 0.000 1.200 252 L CB -0.774 41.158 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 0.199 45.212 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 -0.536 176.725 177.300 -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 1.188 121.663 120.500 -0.040 0.000 2.343 255 R HA 0.220 4.560 4.340 0.000 0.000 0.320 255 R C -0.033 176.259 176.300 -0.013 0.000 0.956 255 R CA -0.363 55.721 56.100 -0.026 0.000 0.836 255 R CB 1.002 31.297 30.300 -0.009 0.000 1.151 255 R HN 0.427 nan 8.270 nan 0.000 0.450 256 E N 2.526 122.712 120.200 -0.025 0.000 2.303 256 E HA 0.087 4.437 4.350 0.000 0.000 0.211 256 E C 0.018 176.603 176.600 -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 -0.904 117.794 118.700 -0.004 0.000 2.936 257 N HA 0.051 4.791 4.740 0.000 0.000 0.165 257 N C 0.468 176.028 175.510 0.083 0.000 1.621 257 N CA -0.347 52.709 53.050 0.010 0.000 1.214 257 N CB 0.015 38.473 38.487 -0.049 0.000 0.959 257 N HN -0.122 nan 8.380 nan 0.000 0.573 258 V N 1.678 121.634 119.914 0.071 0.000 3.221 258 V HA 0.078 4.198 4.120 0.000 0.000 0.253 258 V C 0.438 176.589 176.094 0.095 0.000 1.630 258 V CA 1.034 63.388 62.300 0.090 0.000 1.549 258 V CB -0.151 31.711 31.823 0.066 0.000 1.018 258 V HN 0.763 nan 8.190 nan 0.000 0.534 259 A N 3.186 126.069 122.820 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 -0.485 51.609 52.037 0.095 0.000 0.871 259 A CB 0.594 19.657 19.000 0.104 0.000 1.424 259 A HN 0.757 nan 8.150 nan 0.000 0.564 260 V N 2.800 122.764 119.914 0.083 0.000 2.475 260 V HA -0.006 4.114 4.120 0.000 0.000 0.292 260 V C 0.367 176.509 176.094 0.080 0.000 1.003 260 V CA 1.089 63.438 62.300 0.083 0.000 1.120 260 V CB -0.313 31.553 31.823 0.073 0.000 0.937 260 V HN 0.592 nan 8.190 nan 0.000 0.476 261 I N 5.276 125.903 120.570 0.094 0.000 2.321 261 I HA 0.324 4.494 4.170 0.000 0.000 0.291 261 I C 0.297 176.471 176.117 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 0.085 0.000 1.368 261 I HN 0.614 nan 8.210 nan 0.000 0.466 262 Q N 5.927 125.774 119.800 0.078 0.000 2.296 262 Q HA 0.442 4.782 4.340 0.000 0.000 0.257 262 Q C -1.222 174.829 176.000 0.085 0.000 0.942 262 Q CA -0.613 55.242 55.803 0.087 0.000 0.939 262 Q CB 1.567 30.346 28.738 0.069 0.000 1.198 262 Q HN 0.529 nan 8.270 nan 0.000 0.429 263 V N 3.043 123.018 119.914 0.101 0.000 2.435 263 V HA 0.763 4.883 4.120 0.000 0.000 0.290 263 V C 0.637 176.790 176.094 0.097 0.000 1.030 263 V CA 0.030 62.375 62.300 0.075 0.000 0.881 263 V CB 0.582 32.414 31.823 0.014 0.000 0.983 263 V HN 1.068 nan 8.190 nan 0.000 0.445 264 G N 2.763 111.612 108.800 0.081 0.000 2.796 264 G HA2 0.348 4.308 3.960 0.000 0.000 0.226 264 G HA3 0.348 4.308 3.960 0.000 0.000 0.226 264 G C 0.574 175.593 174.900 0.200 0.000 1.381 264 G CA -0.090 45.047 45.100 0.061 0.000 0.867 264 G HN 2.436 nan 8.290 nan 0.000 0.552 265 G N -1.287 107.606 108.800 0.155 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 0.810 175.806 174.900 0.160 0.000 1.322 265 G CA 1.795 47.083 45.100 0.313 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 -1.554 173.094 174.600 0.079 0.000 1.150 266 S CA 0.614 58.869 58.200 0.091 0.000 0.907 266 S CB 2.079 65.321 63.200 0.070 0.000 1.108 266 S HN 1.857 nan 8.310 nan 0.000 0.459 267 D N 1.198 121.627 120.400 0.047 0.000 2.592 267 D HA 0.815 5.455 4.640 0.000 0.000 0.263 267 D C -0.985 175.321 176.300 0.011 0.000 1.132 267 D CA -0.927 53.084 54.000 0.019 0.000 0.996 267 D CB 1.495 42.302 40.800 0.012 0.000 1.442 267 D HN 0.906 nan 8.370 nan 0.000 0.486 268 V N -0.567 119.346 119.914 -0.001 0.000 3.108 268 V HA 0.430 4.550 4.120 0.000 0.000 0.287 268 V C -1.770 174.316 176.094 -0.013 0.000 1.436 268 V CA -0.671 61.628 62.300 -0.002 0.000 1.001 268 V CB 1.950 33.772 31.823 -0.002 0.000 1.141 268 V HN 0.638 nan 8.190 nan 0.000 0.443 269 L N 4.505 125.723 121.223 -0.009 0.000 2.409 269 L HA 0.579 4.919 4.340 0.000 0.000 0.272 269 L C -1.237 175.628 176.870 -0.008 0.000 0.980 269 L CA -0.459 54.373 54.840 -0.014 0.000 0.826 269 L CB 2.039 44.094 42.059 -0.006 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 0.532 176.833 176.300 0.001 0.000 1.089 270 D CA -0.351 53.646 54.000 -0.005 0.000 0.883 270 D CB 1.100 41.895 40.800 -0.007 0.000 1.029 270 D HN 0.566 nan 8.370 nan 0.000 0.517 271 I N 0.934 121.509 120.570 0.008 0.000 3.884 271 I HA 0.185 4.355 4.170 0.000 0.000 0.330 271 I C 0.185 176.317 176.117 0.024 0.000 1.451 271 I CA -0.469 60.842 61.300 0.020 0.000 1.165 271 I CB 0.056 38.073 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 1.023 175.731 174.700 0.014 0.000 1.015 272 T CA -0.224 61.883 62.100 0.012 0.000 1.042 272 T CB 2.562 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 0.731 123.560 122.820 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 0.610 52.654 52.037 0.010 0.000 0.701 273 A CB -0.639 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 -0.787 119.611 120.400 -0.004 0.000 2.469 274 D HA 0.274 4.914 4.640 0.000 0.000 0.278 274 D C -2.187 174.110 176.300 -0.006 0.000 1.231 274 D CA -0.872 53.123 54.000 -0.008 0.000 1.075 274 D CB 0.343 41.136 40.800 -0.012 0.000 1.121 274 D HN 0.104 nan 8.370 nan 0.000 0.571 275 P HA 0.142 nan 4.420 nan 0.000 0.308 275 P C 0.830 178.126 177.300 -0.006 0.000 1.311 275 P CA 0.552 63.649 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 -3.692 110.857 114.554 -0.007 0.000 2.976 276 T HA 0.091 4.441 4.350 0.000 0.000 0.257 276 T C 0.997 175.692 174.700 -0.008 0.000 1.051 276 T CA 0.992 63.088 62.100 -0.008 0.000 1.141 276 T CB -0.886 67.977 68.868 -0.009 0.000 0.881 276 T HN -0.099 nan 8.240 nan 0.000 0.461 277 T N 1.838 116.387 114.554 -0.009 0.000 2.929 277 T HA 0.705 5.055 4.350 0.000 0.000 0.284 277 T C -0.904 173.791 174.700 -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 70.249 68.868 -0.012 0.000 1.028 277 T HN 0.466 nan 8.240 nan 0.000 0.485 278 A N 4.224 127.040 122.820 -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 -1.278 50.756 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 1.909 121.708 119.800 -0.001 0.000 2.394 280 Q HA 0.364 4.704 4.340 0.000 0.000 0.259 280 Q C 0.149 176.151 176.000 0.004 0.000 1.021 280 Q CA -0.086 55.718 55.803 0.003 0.000 0.805 280 Q CB 1.833 30.573 28.738 0.003 0.000 1.226 280 Q HN 0.572 nan 8.270 nan 0.000 0.476 281 T N -1.730 112.829 114.554 0.007 0.000 2.948 281 T HA 0.405 4.755 4.350 0.000 0.000 0.285 281 T C 0.945 175.654 174.700 0.015 0.000 1.019 281 T CA -0.723 61.382 62.100 0.009 0.000 1.013 281 T CB 1.476 70.349 68.868 0.007 0.000 1.117 281 T HN 0.397 nan 8.240 nan 0.000 0.533 282 E N 0.205 120.416 120.200 0.018 0.000 2.152 282 E HA -0.076 4.274 4.350 0.000 0.000 0.192 282 E C 1.563 178.183 176.600 0.033 0.000 0.983 282 E CA 0.441 56.855 56.400 0.024 0.000 0.818 282 E CB 0.039 29.755 29.700 0.027 0.000 0.758 282 E HN 0.453 nan 8.360 nan 0.000 0.467 283 R N 0.674 121.196 120.500 0.036 0.000 2.535 283 R HA 0.140 4.480 4.340 0.000 0.000 0.233 283 R C 0.525 176.853 176.300 0.046 0.000 1.202 283 R CA 0.207 56.336 56.100 0.048 0.000 1.205 283 R CB -0.578 29.750 30.300 0.047 0.000 1.153 283 R HN 0.162 nan 8.270 nan 0.000 0.512 284 M N 1.338 120.961 119.600 0.038 0.000 1.949 284 M HA 0.279 4.759 4.480 0.000 0.000 0.234 284 M C -1.451 174.868 176.300 0.033 0.000 0.855 284 M CA -0.634 54.688 55.300 0.037 0.000 0.800 284 M CB 1.051 33.667 32.600 0.028 0.000 1.697 284 M HN 0.016 nan 8.290 nan 0.000 0.357 285 M N 2.557 122.180 119.600 0.039 0.000 2.494 285 M HA 0.592 5.072 4.480 0.000 0.000 0.300 285 M C -0.867 175.453 176.300 0.034 0.000 1.189 285 M CA -0.050 55.268 55.300 0.030 0.000 0.982 285 M CB 1.428 34.046 32.600 0.031 0.000 1.534 285 M HN 0.567 nan 8.290 nan 0.000 0.488 286 R N 2.761 123.276 120.500 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 1.243 31.562 30.300 0.031 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 -0.281 175.855 176.117 0.032 0.000 1.028 287 I CA -1.012 60.301 61.300 0.022 0.000 1.082 287 I CB 2.176 40.185 38.000 0.014 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 0.026 0.000 2.411 288 N HA 0.036 4.776 4.740 0.000 0.000 0.259 288 N C -0.492 175.042 175.510 0.040 0.000 1.103 288 N CA -0.518 52.558 53.050 0.044 0.000 0.954 288 N CB 0.937 39.442 38.487 0.029 0.000 1.085 288 N HN 0.523 nan 8.380 nan 0.000 0.485 289 W N 6.093 127.316 121.300 -0.128 0.000 2.223 289 W HA 0.045 4.705 4.660 -0.000 0.000 0.334 289 W C -0.474 175.959 176.519 -0.144 0.000 1.334 289 W CA 0.159 57.387 57.345 -0.194 0.000 1.246 289 W CB 0.952 30.265 29.460 -0.244 0.000 1.184 289 W HN 0.628 nan 8.180 nan 0.000 0.563 290 K N 3.398 123.239 120.400 -0.931 0.000 2.720 290 K HA 0.222 4.542 4.320 0.000 0.000 0.231 290 K C -0.214 175.674 176.600 -1.186 0.000 1.638 290 K CA 0.254 56.124 56.287 -0.695 0.000 0.935 290 K CB 0.201 32.491 32.500 -0.350 0.000 1.982 290 K HN 0.233 nan 8.250 nan 0.000 0.400 291 K N -0.286 119.524 120.400 -0.985 0.000 2.482 291 K HA 0.202 4.522 4.320 0.000 0.000 0.257 291 K C 0.743 176.928 176.600 -0.692 0.000 0.969 291 K CA -0.473 55.329 56.287 -0.808 0.000 0.842 291 K CB 1.045 33.393 32.500 -0.253 0.000 1.359 291 K HN 0.147 nan 8.250 nan 0.000 0.441 292 W N -0.143 120.885 121.300 -0.454 0.000 2.388 292 W HA -0.094 4.566 4.660 -0.000 0.000 0.294 292 W C 1.620 178.145 176.519 0.011 0.000 1.212 292 W CA 0.385 57.608 57.345 -0.203 0.000 1.271 292 W CB -0.032 29.361 29.460 -0.111 0.000 1.126 292 W HN 0.707 nan 8.180 nan 0.000 0.535 293 W N 0.348 121.793 121.300 0.241 0.000 2.338 293 W HA -0.295 4.365 4.660 -0.000 0.000 0.304 293 W C 2.669 179.447 176.519 0.432 0.000 1.212 293 W CA 1.861 59.395 57.345 0.316 0.000 1.264 293 W CB -0.696 28.901 29.460 0.228 0.000 1.142 293 W HN -0.097 nan 8.180 nan 0.000 0.512 294 Q N 0.267 120.300 119.800 0.389 0.000 2.084 294 Q HA -0.185 4.155 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 2.501 58.439 55.803 0.225 0.000 0.844 294 Q CB -0.715 28.012 28.738 -0.019 0.000 0.898 294 Q HN 0.143 nan 8.270 nan 0.000 0.426 295 V N 0.273 120.235 119.914 0.080 0.000 2.252 295 V HA -0.274 3.846 4.120 0.000 0.000 0.249 295 V C 2.024 178.157 176.094 0.066 0.000 1.056 295 V CA 2.191 64.490 62.300 -0.001 0.000 1.022 295 V CB -0.799 30.943 31.823 -0.136 0.000 0.641 295 V HN 0.363 nan 8.190 nan 0.000 0.445 296 F N -1.274 118.773 119.950 0.162 0.000 2.134 296 F HA -0.176 4.351 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 1.891 59.937 58.000 0.077 0.000 1.264 296 F CB -0.749 38.205 39.000 -0.076 0.000 1.001 296 F HN 0.084 nan 8.300 nan 0.000 0.479 297 Y N 0.241 120.712 120.300 0.285 0.000 2.128 297 Y HA -0.286 4.264 4.550 -0.000 0.000 0.284 297 Y C 2.671 178.626 175.900 0.091 0.000 1.154 297 Y CA 2.069 60.271 58.100 0.171 0.000 1.149 297 Y CB -1.249 37.312 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 2.124 176.969 174.700 0.241 0.000 1.037 298 T CA 1.554 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 0.097 nan 8.240 nan 0.000 0.435 299 V N 1.143 121.161 119.914 0.174 0.000 2.332 299 V HA -0.166 3.954 4.120 0.000 0.000 0.248 299 V C 2.606 178.797 176.094 0.162 0.000 1.055 299 V CA 1.424 63.824 62.300 0.167 0.000 1.038 299 V CB -0.664 31.229 31.823 0.116 0.000 0.651 299 V HN 0.315 nan 8.190 nan 0.000 0.450 300 V N -0.083 119.844 119.914 0.023 0.000 2.283 300 V HA -0.217 3.903 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 2.168 64.373 62.300 -0.159 0.000 1.016 300 V CB -0.629 30.892 31.823 -0.505 0.000 0.650 300 V HN 0.579 nan 8.190 nan 0.000 0.449 301 D N -0.994 119.381 120.400 -0.043 0.000 2.311 301 D HA -0.180 4.460 4.640 0.000 0.000 0.212 301 D C 0.759 176.839 176.300 -0.367 0.000 0.972 301 D CA 1.300 55.182 54.000 -0.195 0.000 0.887 301 D CB -0.011 40.606 40.800 -0.306 0.000 0.915 301 D HN 0.665 nan 8.370 nan 0.000 0.497 302 Y N -1.225 119.154 120.300 0.132 0.000 2.696 302 Y HA 0.136 4.686 4.550 -0.000 0.000 0.255 302 Y C 1.619 177.604 175.900 0.142 0.000 1.103 302 Y CA -0.552 57.627 58.100 0.130 0.000 1.126 302 Y CB 0.700 39.220 38.460 0.099 0.000 1.197 302 Y HN -0.246 nan 8.280 nan 0.000 0.574 303 V N -0.304 119.783 119.914 0.288 0.000 2.287 303 V HA -0.352 3.768 4.120 0.000 0.000 0.248 303 V C 1.822 178.037 176.094 0.201 0.000 1.053 303 V CA 2.182 64.619 62.300 0.229 0.000 1.027 303 V CB -0.313 31.672 31.823 0.270 0.000 0.646 303 V HN 0.576 nan 8.190 nan 0.000 0.447 304 N N -0.052 118.818 118.700 0.283 0.000 2.188 304 N HA -0.150 4.590 4.740 0.000 0.000 0.184 304 N C 1.950 177.563 175.510 0.170 0.000 1.018 304 N CA 1.165 54.353 53.050 0.230 0.000 0.858 304 N CB -0.349 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 0.971 120.898 119.800 0.212 0.000 2.084 305 Q HA 0.005 4.345 4.340 0.000 0.000 0.202 305 Q C 2.334 178.405 176.000 0.118 0.000 0.978 305 Q CA 0.792 56.695 55.803 0.167 0.000 0.844 305 Q CB -0.317 28.542 28.738 0.201 0.000 0.898 305 Q HN 0.482 nan 8.270 nan 0.000 0.426 306 I N 0.257 120.906 120.570 0.131 0.000 2.252 306 I HA -0.228 3.942 4.170 0.000 0.000 0.245 306 I C 2.106 178.276 176.117 0.088 0.000 1.102 306 I CA 0.604 61.965 61.300 0.101 0.000 1.385 306 I CB -0.240 37.826 38.000 0.110 0.000 1.064 306 I HN 0.135 nan 8.210 nan 0.000 0.414 307 I N 0.611 121.216 120.570 0.058 0.000 2.252 307 I HA -0.291 3.879 4.170 0.000 0.000 0.245 307 I C 2.566 178.726 176.117 0.071 0.000 1.102 307 I CA 1.547 62.849 61.300 0.004 0.000 1.385 307 I CB -1.160 36.742 38.000 -0.164 0.000 1.064 307 I HN 0.425 nan 8.210 nan 0.000 0.414 308 Q N 0.870 120.709 119.800 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 1.590 57.439 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 0.491 nan 8.270 nan 0.000 0.440 309 A N -0.524 122.348 122.820 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 0.381 52.463 52.037 0.075 0.000 0.786 309 A CB -0.008 19.030 19.000 0.063 0.000 0.804 309 A HN 0.351 nan 8.150 nan 0.000 0.479 310 M N -2.881 116.799 119.600 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 0.115 nan 8.290 nan 0.000 0.885 311 S N 1.263 117.116 115.700 0.255 0.000 2.818 311 S HA -0.018 4.452 4.470 0.000 0.000 0.848 311 S C -1.128 173.473 174.600 0.001 0.000 0.793 311 S CA 0.168 58.494 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 0.637 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