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_M 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 60.644 61.300 -0.011 0.000 1.127 59 I CB 2.022 40.015 38.000 -0.011 0.000 1.304 59 I HN 0.310 nan 8.210 nan 0.000 0.446 60 T N 3.664 118.210 114.554 -0.013 0.000 2.933 60 T HA 0.026 4.376 4.350 0.000 0.000 0.306 60 T C 1.062 175.752 174.700 -0.017 0.000 1.045 60 T CA 0.204 62.295 62.100 -0.014 0.000 1.143 60 T CB 0.652 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 1.698 110.488 108.800 -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 -0.135 115.551 115.700 -0.024 0.000 2.549 62 S HA 0.268 4.738 4.470 0.000 0.000 0.286 62 S C 0.351 174.927 174.600 -0.039 0.000 1.314 62 S CA -0.369 57.815 58.200 -0.026 0.000 1.062 62 S CB 1.252 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 3.235 122.812 119.600 -0.038 0.000 3.213 63 M HA 0.207 4.687 4.480 0.000 0.000 0.275 63 M C 0.787 177.052 176.300 -0.058 0.000 1.424 63 M CA -0.336 54.933 55.300 -0.052 0.000 1.561 63 M CB -0.664 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 1.098 121.452 120.400 -0.077 0.000 2.219 64 D HA -0.124 4.516 4.640 0.000 0.000 0.205 64 D C 0.592 176.842 176.300 -0.084 0.000 0.970 64 D CA 1.596 55.554 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 -1.398 113.075 114.554 -0.134 0.000 4.290 65 T HA -0.235 4.115 4.350 0.000 0.000 0.334 65 T C -0.021 174.554 174.700 -0.208 0.000 0.761 65 T CA 0.734 62.726 62.100 -0.181 0.000 1.950 65 T CB -1.931 66.896 68.868 -0.068 0.000 1.898 65 T HN 0.318 nan 8.240 nan 0.000 0.906 66 A N 2.029 124.699 122.820 -0.250 0.000 3.095 66 A HA 0.600 4.920 4.320 0.000 0.000 0.301 66 A C -0.025 177.488 177.584 -0.118 0.000 1.432 66 A CA -0.486 51.466 52.037 -0.142 0.000 1.140 66 A CB -0.168 18.783 19.000 -0.082 0.000 1.174 66 A HN 0.630 nan 8.150 nan 0.000 0.546 67 Y N 0.640 120.947 120.300 0.012 0.000 2.526 67 Y HA 0.241 4.791 4.550 0.000 0.000 0.330 67 Y C 1.132 177.040 175.900 0.014 0.000 1.156 67 Y CA 0.498 58.606 58.100 0.014 0.000 1.419 67 Y CB 0.727 39.197 38.460 0.017 0.000 1.250 67 Y HN 0.623 nan 8.280 nan 0.000 0.540 68 A N 4.625 127.531 122.820 0.143 0.000 2.350 68 A HA 0.204 4.524 4.320 0.000 0.000 0.293 68 A C -0.037 177.607 177.584 0.099 0.000 1.231 68 A CA -1.109 50.982 52.037 0.091 0.000 0.883 68 A CB -0.642 18.392 19.000 0.056 0.000 1.133 68 A HN 0.814 nan 8.150 nan 0.000 0.533 69 N N 2.892 121.640 118.700 0.079 0.000 2.356 69 N HA 0.108 4.848 4.740 0.000 0.000 0.252 69 N C 0.495 176.040 175.510 0.057 0.000 1.241 69 N CA 0.949 54.038 53.050 0.065 0.000 0.861 69 N CB 0.429 38.945 38.487 0.047 0.000 1.075 69 N HN 0.689 nan 8.380 nan 0.000 0.461 70 S N 0.793 116.526 115.700 0.056 0.000 4.158 70 S HA -0.276 4.194 4.470 0.000 0.000 0.622 70 S C 0.705 175.353 174.600 0.080 0.000 1.867 70 S CA 2.084 60.323 58.200 0.064 0.000 4.249 70 S CB -1.901 61.335 63.200 0.059 0.000 0.202 70 S HN 1.233 nan 8.310 nan 0.000 0.456 71 T N 0.007 114.610 114.554 0.082 0.000 11.540 71 T HA -0.212 4.138 4.350 0.000 0.000 0.374 71 T C 0.955 175.706 174.700 0.085 0.000 1.748 71 T CA 1.592 63.737 62.100 0.075 0.000 2.871 71 T CB -1.252 67.659 68.868 0.072 0.000 2.347 71 T HN 0.644 nan 8.240 nan 0.000 0.592 72 Q N 0.900 120.792 119.800 0.153 0.000 2.364 72 Q HA 0.041 4.381 4.340 0.000 0.000 0.207 72 Q C 1.953 178.287 176.000 0.557 0.000 0.970 72 Q CA 1.275 57.242 55.803 0.274 0.000 0.888 72 Q CB -0.066 29.056 28.738 0.640 0.000 0.951 72 Q HN 0.652 nan 8.270 nan 0.000 0.469 73 E N 0.727 121.117 120.200 0.317 0.000 2.476 73 E HA -0.085 4.265 4.350 0.000 0.000 0.191 73 E C 0.741 177.417 176.600 0.126 0.000 1.064 73 E CA 0.101 56.636 56.400 0.225 0.000 0.866 73 E CB 0.360 30.088 29.700 0.046 0.000 0.952 73 E HN 0.380 nan 8.360 nan 0.000 0.492 74 E N -1.033 119.216 120.200 0.081 0.000 2.330 74 E HA 0.020 4.370 4.350 0.000 0.000 0.200 74 E C 1.559 178.132 176.600 -0.045 0.000 0.922 74 E CA 0.508 56.920 56.400 0.019 0.000 0.935 74 E CB 0.530 30.243 29.700 0.021 0.000 0.917 74 E HN 0.093 nan 8.360 nan 0.000 0.491 75 T N 0.871 115.347 114.554 -0.130 0.000 2.857 75 T HA -0.063 4.287 4.350 0.000 0.000 0.266 75 T C 1.420 175.721 174.700 -0.665 0.000 1.048 75 T CA 0.862 62.761 62.100 -0.335 0.000 1.139 75 T CB -0.234 68.368 68.868 -0.443 0.000 0.874 75 T HN 0.060 nan 8.240 nan 0.000 0.455 76 F N 1.253 120.858 119.950 -0.575 0.000 2.134 76 F HA 0.043 4.570 4.527 -0.000 0.000 0.299 76 F C 2.110 177.624 175.800 -0.477 0.000 1.097 76 F CA 0.826 58.346 58.000 -0.800 0.000 1.264 76 F CB -0.644 38.023 39.000 -0.555 0.000 1.001 76 F HN 0.086 nan 8.300 nan 0.000 0.479 77 L N -1.166 120.006 121.223 -0.084 0.000 2.068 77 L HA -0.101 4.239 4.340 0.000 0.000 0.204 77 L C 2.041 178.882 176.870 -0.048 0.000 1.076 77 L CA 1.494 56.305 54.840 -0.049 0.000 0.753 77 L CB -0.900 41.150 42.059 -0.015 0.000 0.910 77 L HN 0.053 nan 8.230 nan 0.000 0.439 78 T N -1.104 113.417 114.554 -0.055 0.000 3.022 78 T HA 0.076 4.426 4.350 0.000 0.000 0.250 78 T C 0.834 175.547 174.700 0.020 0.000 1.060 78 T CA 0.193 62.288 62.100 -0.009 0.000 1.013 78 T CB 0.159 69.029 68.868 0.003 0.000 0.982 78 T HN 0.355 nan 8.240 nan 0.000 0.508 79 S N 1.652 117.350 115.700 -0.003 0.000 2.718 79 S HA 0.664 5.134 4.470 0.000 0.000 0.300 79 S C -0.121 174.649 174.600 0.283 0.000 1.117 79 S CA -0.808 57.494 58.200 0.169 0.000 1.002 79 S CB 1.444 64.876 63.200 0.386 0.000 1.092 79 S HN 0.267 nan 8.310 nan 0.000 0.542 80 T N -0.498 114.285 114.554 0.381 0.000 2.885 80 T HA 0.677 5.027 4.350 0.000 0.000 0.285 80 T C -0.909 174.029 174.700 0.398 0.000 1.019 80 T CA -0.790 61.550 62.100 0.401 0.000 1.010 80 T CB 1.165 70.190 68.868 0.262 0.000 1.022 80 T HN 0.604 nan 8.240 nan 0.000 0.466 81 L N 1.885 123.215 121.223 0.178 0.000 2.349 81 L HA 0.684 5.024 4.340 0.000 0.000 0.278 81 L C -1.221 175.603 176.870 -0.077 0.000 0.996 81 L CA -0.740 54.020 54.840 -0.133 0.000 0.825 81 L CB 1.011 42.535 42.059 -0.891 0.000 1.243 81 L HN 0.991 nan 8.230 nan 0.000 0.412 82 c N 5.994 124.601 118.600 0.011 0.000 2.301 82 c HA 0.544 5.114 4.570 0.000 0.000 0.323 82 c C -0.051 173.986 174.090 -0.088 0.000 1.265 82 c CA -1.001 55.310 56.329 -0.030 0.000 1.503 82 c CB 0.488 43.063 42.510 0.108 0.000 2.195 82 c HN 0.670 nan 8.230 nan 0.000 0.477 83 L N 4.215 125.293 121.223 -0.241 0.000 2.264 83 L HA 0.431 4.771 4.340 0.000 0.000 0.289 83 L C -0.918 175.910 176.870 -0.070 0.000 1.044 83 L CA -0.301 54.523 54.840 -0.026 0.000 0.807 83 L CB 0.560 42.658 42.059 0.066 0.000 1.192 83 L HN 0.613 nan 8.230 nan 0.000 0.425 84 Y N 3.468 123.890 120.300 0.203 0.000 2.331 84 Y HA 0.481 5.031 4.550 0.000 0.000 0.338 84 Y C -0.120 175.919 175.900 0.233 0.000 0.992 84 Y CA -0.688 57.488 58.100 0.126 0.000 1.121 84 Y CB 1.150 39.651 38.460 0.068 0.000 1.184 84 Y HN 0.391 nan 8.280 nan 0.000 0.469 85 Y N 1.891 122.331 120.300 0.233 0.000 2.638 85 Y HA 0.831 5.381 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 -3.644 54.431 58.100 -0.042 0.000 1.068 85 Y CB 1.138 39.619 38.460 0.035 0.000 1.294 85 Y HN 0.235 nan 8.280 nan 0.000 0.480 86 P HA 0.181 nan 4.420 nan 0.000 0.282 86 P C -0.033 177.019 177.300 -0.414 0.000 1.259 86 P CA -0.193 62.298 63.100 -1.014 0.000 0.826 86 P CB 2.144 33.518 31.700 -0.543 0.000 1.064 87 T N 0.870 115.245 114.554 -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 2.409 178.815 176.600 -0.323 0.000 1.016 88 E CA 1.290 57.623 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 0.546 nan 8.360 nan 0.000 0.462 89 A N 1.988 124.370 122.820 -0.731 0.000 1.851 89 A HA -0.100 4.220 4.320 0.000 0.000 0.216 89 A C 2.567 179.489 177.584 -1.103 0.000 1.195 89 A CA 2.222 53.211 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 0.388 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 -0.457 0.000 0.819 90 A HN 0.449 nan 8.150 nan 0.000 0.442 91 T N -0.305 114.046 114.554 -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 1.609 63.597 62.100 -0.187 0.000 1.140 91 T CB -0.245 68.566 68.868 -0.095 0.000 0.864 91 T HN 0.723 nan 8.240 nan 0.000 0.455 92 E N 0.313 120.418 120.200 -0.159 0.000 2.268 92 E HA -0.046 4.304 4.350 0.000 0.000 0.195 92 E C 1.958 178.524 176.600 -0.057 0.000 0.995 92 E CA 0.555 56.945 56.400 -0.017 0.000 0.836 92 E CB -0.156 29.656 29.700 0.188 0.000 0.763 92 E HN 0.517 nan 8.360 nan 0.000 0.491 93 I N 0.638 121.030 120.570 -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 0.381 61.498 61.300 -0.304 0.000 1.451 93 I CB -0.060 37.306 38.000 -1.056 0.000 1.093 93 I HN 0.139 nan 8.210 nan 0.000 0.430 94 N N 1.411 120.041 118.700 -0.117 0.000 2.708 94 N HA -0.220 4.520 4.740 0.000 0.000 0.249 94 N C -0.523 175.017 175.510 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 -1.106 119.345 120.400 0.085 0.000 2.457 95 D HA 0.324 4.964 4.640 0.000 0.000 0.240 95 D C 0.482 176.902 176.300 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 0.287 0.000 1.394 95 D HN 0.064 nan 8.370 nan 0.000 0.473 96 N N 0.249 119.021 118.700 0.121 0.000 2.463 96 N HA -0.062 4.678 4.740 0.000 0.000 0.181 96 N C 0.704 176.230 175.510 0.027 0.000 1.078 96 N CA 0.376 53.472 53.050 0.076 0.000 0.902 96 N CB 0.390 38.896 38.487 0.032 0.000 0.970 96 N HN 0.325 nan 8.380 nan 0.000 0.451 97 S N -0.539 115.193 115.700 0.054 0.000 2.754 97 S HA 0.083 4.553 4.470 0.000 0.000 0.247 97 S C 1.398 175.970 174.600 -0.046 0.000 1.031 97 S CA -0.958 57.219 58.200 -0.038 0.000 1.014 97 S CB -0.711 62.481 63.200 -0.013 0.000 0.918 97 S HN 0.443 nan 8.310 nan 0.000 0.519 98 W N 3.173 124.388 121.300 -0.141 0.000 2.358 98 W HA -0.017 4.643 4.660 0.000 0.000 0.303 98 W C 0.909 177.153 176.519 -0.460 0.000 1.208 98 W CA 0.966 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 0.608 120.042 120.400 -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 2.014 57.153 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 -0.547 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 1.535 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 0.940 115.435 114.554 -0.099 0.000 2.635 101 T HA -0.146 4.204 4.350 0.000 0.000 0.267 101 T C 2.137 176.823 174.700 -0.025 0.000 1.040 101 T CA 1.190 63.284 62.100 -0.009 0.000 1.156 101 T CB -0.484 68.442 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 2.818 179.695 176.870 0.011 0.000 1.089 102 L CA 0.981 55.758 54.840 -0.104 0.000 0.757 102 L CB -0.601 41.391 42.059 -0.111 0.000 0.899 102 L HN 0.266 nan 8.230 nan 0.000 0.434 103 S N -0.749 115.015 115.700 0.107 0.000 2.383 103 S HA -0.205 4.265 4.470 0.000 0.000 0.227 103 S C 1.911 176.633 174.600 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 0.519 120.376 119.800 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 0.862 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 -0.559 120.693 121.223 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 0.937 55.781 54.840 0.007 0.000 0.769 105 L CB -0.235 41.760 42.059 -0.107 0.000 0.908 105 L HN 0.251 nan 8.230 nan 0.000 0.438 106 F N -0.323 119.689 119.950 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 0.232 58.316 58.000 0.140 0.000 1.445 106 F CB 0.127 39.186 39.000 0.099 0.000 1.081 106 F HN 0.023 nan 8.300 nan 0.000 0.558 107 L N -0.993 120.438 121.223 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 1.407 56.402 54.840 0.258 0.000 0.755 107 L CB -1.160 40.994 42.059 0.159 0.000 0.904 107 L HN 0.110 nan 8.230 nan 0.000 0.435 108 T N -0.119 114.546 114.554 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 63.647 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 0.486 121.063 120.400 0.294 0.000 2.574 109 K HA 0.100 4.420 4.320 0.000 0.000 0.193 109 K C 1.365 178.275 176.600 0.517 0.000 1.035 109 K CA 0.768 57.300 56.287 0.408 0.000 0.982 109 K CB -0.323 32.499 32.500 0.537 0.000 0.795 109 K HN 0.643 nan 8.250 nan 0.000 0.491 110 G N 0.761 109.782 108.800 0.368 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 -0.965 174.127 174.900 0.320 0.000 1.027 110 G CA -0.501 44.688 45.100 0.149 0.000 0.717 110 G HN 0.152 nan 8.290 nan 0.000 0.501 111 W N 1.450 122.907 121.300 0.261 0.000 2.362 111 W HA 0.545 5.205 4.660 0.000 0.000 0.316 111 W C -1.681 174.897 176.519 0.097 0.000 1.024 111 W CA -2.648 54.787 57.345 0.150 0.000 1.270 111 W CB 1.416 30.859 29.460 -0.029 0.000 1.273 111 W HN 0.026 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 0.880 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 0.941 115.557 114.554 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 64.003 62.100 0.076 0.000 1.168 113 T CB -1.923 66.973 68.868 0.047 0.000 0.860 113 T HN 0.571 nan 8.240 nan 0.000 0.429 114 G N 0.199 109.014 108.800 0.025 0.000 2.807 114 G HA2 0.042 4.003 3.960 0.000 0.000 0.207 114 G HA3 0.042 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 0.840 45.927 45.100 -0.022 0.000 0.800 114 G HN 0.616 nan 8.290 nan 0.000 0.523 115 S N -0.839 114.891 115.700 0.050 0.000 2.362 115 S HA 0.063 4.533 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 0.217 58.512 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 2.507 122.369 119.914 -0.087 0.000 2.465 116 V HA 0.400 4.520 4.120 0.000 0.000 0.279 116 V C -1.066 174.861 176.094 -0.278 0.000 1.045 116 V CA -0.544 61.617 62.300 -0.232 0.000 0.938 116 V CB 0.569 32.108 31.823 -0.474 0.000 0.986 116 V HN 0.382 nan 8.190 nan 0.000 0.467 117 Y N 3.873 124.043 120.300 -0.216 0.000 2.409 117 Y HA 0.646 5.196 4.550 0.000 0.000 0.339 117 Y C -0.411 175.287 175.900 -0.337 0.000 1.033 117 Y CA -1.217 56.813 58.100 -0.117 0.000 1.094 117 Y CB 1.576 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 3.077 123.053 119.950 0.042 0.000 2.366 118 F HA 0.456 4.983 4.527 0.000 0.000 0.366 118 F C -0.335 175.423 175.800 -0.070 0.000 1.096 118 F CA -1.265 56.768 58.000 0.054 0.000 1.060 118 F CB 0.745 39.764 39.000 0.031 0.000 1.282 118 F HN 0.101 nan 8.300 nan 0.000 0.450 119 K N 2.731 123.000 120.400 -0.219 0.000 2.213 119 K HA 0.311 4.631 4.320 0.000 0.000 0.270 119 K C -0.150 176.150 176.600 -0.499 0.000 1.002 119 K CA -0.466 55.636 56.287 -0.308 0.000 0.868 119 K CB 1.191 33.453 32.500 -0.397 0.000 1.093 119 K HN 0.598 nan 8.250 nan 0.000 0.454 120 E N 3.241 123.215 120.200 -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 -0.599 55.537 56.400 -0.440 0.000 0.814 120 E CB 0.105 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 0.155 120.391 120.300 -0.108 0.000 2.316 121 Y HA 0.223 4.773 4.550 0.000 0.000 0.331 121 Y C 1.291 177.208 175.900 0.028 0.000 1.083 121 Y CA -0.781 57.347 58.100 0.046 0.000 1.206 121 Y CB 0.788 39.304 38.460 0.093 0.000 1.195 121 Y HN 0.248 nan 8.280 nan 0.000 0.497 122 T N -1.438 113.189 114.554 0.120 0.000 3.100 122 T HA 0.118 4.468 4.350 0.000 0.000 0.253 122 T C -0.270 174.504 174.700 0.124 0.000 1.118 122 T CA 0.428 62.539 62.100 0.018 0.000 1.058 122 T CB -0.412 68.478 68.868 0.036 0.000 0.953 122 T HN 0.827 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 0.282 4.922 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 -1.097 53.104 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 0.619 121.370 120.570 0.300 0.000 2.493 124 I HA -0.167 4.003 4.170 0.000 0.000 0.254 124 I C 2.394 178.598 176.117 0.144 0.000 1.160 124 I CA 1.465 62.864 61.300 0.165 0.000 1.445 124 I CB -0.259 37.815 38.000 0.123 0.000 1.086 124 I HN 0.575 nan 8.210 nan 0.000 0.433 125 A N -0.195 122.700 122.820 0.126 0.000 1.872 125 A HA -0.195 4.125 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 2.016 54.099 52.037 0.076 0.000 0.614 125 A CB -0.703 18.335 19.000 0.064 0.000 0.826 125 A HN 0.360 nan 8.150 nan 0.000 0.442 126 S N -1.419 114.355 115.700 0.123 0.000 2.368 126 S HA -0.136 4.334 4.470 0.000 0.000 0.224 126 S C 1.794 176.459 174.600 0.109 0.000 1.029 126 S CA 1.475 59.740 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 3.180 123.140 119.950 0.018 0.000 2.126 127 F HA -0.136 4.391 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 2.053 60.013 58.000 -0.067 0.000 1.255 127 F CB -0.987 37.824 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 1.469 59.481 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 0.251 nan 8.310 nan 0.000 0.478 129 V N 2.446 122.247 119.914 -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 0.481 120.804 120.400 -0.128 0.000 2.363 130 D HA -0.014 4.626 4.640 0.000 0.000 0.220 130 D C -1.380 174.859 176.300 -0.102 0.000 0.994 130 D CA -0.421 53.532 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 -0.713 176.440 177.300 -0.244 0.000 1.337 131 P CA 0.293 63.142 63.100 -0.418 0.000 0.945 131 P CB -1.233 29.878 31.700 -0.982 0.000 1.664 132 Q N 1.145 120.892 119.800 -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 0.562 29.308 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 -0.104 4.236 4.340 0.000 0.000 0.271 133 L C 0.780 177.749 176.870 0.166 0.000 1.167 133 L CA 0.148 55.040 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 0.748 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 1.431 177.299 175.900 -0.053 0.000 1.117 134 Y CA -0.151 57.957 58.100 0.014 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 -0.169 118.403 118.600 -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 -0.748 55.493 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 0.164 120.530 120.400 -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 -0.015 0.000 0.949 136 D HN 0.755 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 0.359 4.909 4.550 -0.000 0.000 0.338 137 Y C 0.276 176.225 175.900 0.081 0.000 0.965 137 Y CA -0.778 57.360 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 2.559 121.400 118.700 0.235 0.000 2.407 138 N HA 0.417 5.157 4.740 0.000 0.000 0.277 138 N C -1.657 174.002 175.510 0.250 0.000 0.995 138 N CA -0.495 52.730 53.050 0.292 0.000 0.903 138 N CB 3.010 41.652 38.487 0.259 0.000 1.218 138 N HN 0.433 nan 8.380 nan 0.000 0.487 139 V N 2.851 122.930 119.914 0.275 0.000 2.407 139 V HA 0.396 4.516 4.120 0.000 0.000 0.291 139 V C -0.830 175.437 176.094 0.288 0.000 1.018 139 V CA -0.580 61.848 62.300 0.214 0.000 0.842 139 V CB 1.459 33.370 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 -0.570 175.626 176.094 0.169 0.000 1.031 140 V CA -0.574 61.850 62.300 0.208 0.000 0.881 140 V CB 1.577 33.424 31.823 0.040 0.000 0.982 140 V HN 0.831 nan 8.190 nan 0.000 0.451 141 L N 8.056 129.426 121.223 0.246 0.000 2.265 141 L HA 0.553 4.893 4.340 0.000 0.000 0.288 141 L C 0.085 177.159 176.870 0.341 0.000 1.058 141 L CA 0.552 55.560 54.840 0.279 0.000 0.809 141 L CB 1.123 43.378 42.059 0.328 0.000 1.179 141 L HN 0.616 nan 8.230 nan 0.000 0.429 142 M N 4.387 124.146 119.600 0.265 0.000 2.134 142 M HA 0.344 4.824 4.480 0.000 0.000 0.310 142 M C -0.356 176.098 176.300 0.258 0.000 0.966 142 M CA -0.526 54.929 55.300 0.258 0.000 0.922 142 M CB 1.828 34.506 32.600 0.132 0.000 1.537 142 M HN 0.350 nan 8.290 nan 0.000 0.424 143 K N 3.922 124.509 120.400 0.312 0.000 2.240 143 K HA 0.243 4.563 4.320 0.000 0.000 0.271 143 K C -1.078 175.637 176.600 0.191 0.000 1.018 143 K CA -0.411 56.004 56.287 0.214 0.000 0.874 143 K CB 1.006 33.650 32.500 0.239 0.000 1.098 143 K HN 0.789 nan 8.250 nan 0.000 0.458 144 Y N 4.567 124.860 120.300 -0.012 0.000 2.852 144 Y HA -0.148 4.402 4.550 0.000 0.000 0.343 144 Y C -0.800 175.074 175.900 -0.043 0.000 1.280 144 Y CA 0.045 58.131 58.100 -0.024 0.000 1.604 144 Y CB 0.434 38.868 38.460 -0.042 0.000 1.216 144 Y HN 0.475 nan 8.280 nan 0.000 0.541 145 D N 6.204 126.928 120.400 0.540 0.000 2.462 145 D HA 0.270 4.910 4.640 0.000 0.000 0.245 145 D C 0.528 177.026 176.300 0.330 0.000 1.122 145 D CA -0.062 54.154 54.000 0.360 0.000 0.864 145 D CB 1.824 42.728 40.800 0.174 0.000 1.098 145 D HN 0.749 nan 8.370 nan 0.000 0.541 146 A N 1.726 124.889 122.820 0.572 0.000 2.067 146 A HA -0.108 4.212 4.320 0.000 0.000 0.219 146 A C 1.856 179.489 177.584 0.081 0.000 1.158 146 A CA 1.258 53.477 52.037 0.304 0.000 0.661 146 A CB -0.103 19.224 19.000 0.543 0.000 0.801 146 A HN 0.462 nan 8.150 nan 0.000 0.452 147 T N -0.118 114.493 114.554 0.095 0.000 3.043 147 T HA 0.146 4.496 4.350 0.000 0.000 0.263 147 T C 1.284 176.002 174.700 0.031 0.000 1.094 147 T CA 0.634 62.764 62.100 0.050 0.000 1.127 147 T CB -0.148 68.751 68.868 0.052 0.000 0.905 147 T HN 0.364 nan 8.240 nan 0.000 0.490 148 L N 1.107 122.352 121.223 0.037 0.000 2.611 148 L HA 0.226 4.566 4.340 0.000 0.000 0.229 148 L C 2.455 179.325 176.870 0.000 0.000 1.137 148 L CA 0.081 54.938 54.840 0.029 0.000 0.901 148 L CB -0.416 41.677 42.059 0.057 0.000 1.098 148 L HN 0.268 nan 8.230 nan 0.000 0.456 149 Q N 1.039 120.815 119.800 -0.041 0.000 2.103 149 Q HA -0.302 4.038 4.340 0.000 0.000 0.213 149 Q C 2.177 178.152 176.000 -0.042 0.000 1.008 149 Q CA 2.232 57.987 55.803 -0.080 0.000 0.879 149 Q CB -0.130 28.535 28.738 -0.121 0.000 0.946 149 Q HN 0.465 nan 8.270 nan 0.000 0.413 150 L N 0.986 122.194 121.223 -0.025 0.000 2.201 150 L HA -0.147 4.193 4.340 0.000 0.000 0.212 150 L C 1.420 178.288 176.870 -0.003 0.000 1.105 150 L CA 1.740 56.573 54.840 -0.012 0.000 0.775 150 L CB -0.291 41.765 42.059 -0.005 0.000 0.913 150 L HN 0.230 nan 8.230 nan 0.000 0.440 151 D N -0.758 119.644 120.400 0.003 0.000 2.144 151 D HA -0.199 4.441 4.640 0.000 0.000 0.200 151 D C 2.216 178.524 176.300 0.013 0.000 0.978 151 D CA 1.601 55.608 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 0.403 nan 8.370 nan 0.000 0.470 152 M N 0.436 120.045 119.600 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 1.001 56.313 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 0.513 116.215 115.700 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 0.732 120.935 120.200 0.005 0.000 2.106 154 E HA -0.104 4.246 4.350 0.000 0.000 0.192 154 E C 2.081 178.664 176.600 -0.027 0.000 0.984 154 E CA 0.786 57.179 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 0.987 122.199 121.223 -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 1.600 56.422 54.840 -0.030 0.000 0.760 155 L CB -0.419 41.651 42.059 0.018 0.000 0.910 155 L HN 0.014 nan 8.230 nan 0.000 0.437 156 A N -0.774 122.072 122.820 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 1.791 53.865 52.037 0.061 0.000 0.620 156 A CB -1.044 17.987 19.000 0.052 0.000 0.822 156 A HN 0.508 nan 8.150 nan 0.000 0.443 157 D N -0.303 120.156 120.400 0.100 0.000 2.190 157 D HA -0.143 4.497 4.640 0.000 0.000 0.200 157 D C 1.732 178.247 176.300 0.357 0.000 0.992 157 D CA 1.246 55.363 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 -0.510 120.819 121.223 0.176 0.000 2.102 158 L HA 0.022 4.362 4.340 0.000 0.000 0.202 158 L C 2.538 179.515 176.870 0.179 0.000 1.076 158 L CA 0.446 55.365 54.840 0.133 0.000 0.761 158 L CB -0.154 41.800 42.059 -0.175 0.000 0.921 158 L HN 0.056 nan 8.230 nan 0.000 0.444 159 I N -0.309 120.298 120.570 0.063 0.000 2.193 159 I HA -0.272 3.898 4.170 0.000 0.000 0.240 159 I C 2.288 178.446 176.117 0.068 0.000 1.084 159 I CA 1.224 62.545 61.300 0.035 0.000 1.365 159 I CB -0.176 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 0.290 121.560 121.223 0.078 0.000 2.353 160 L HA -0.144 4.196 4.340 0.000 0.000 0.220 160 L C 0.423 177.310 176.870 0.029 0.000 1.133 160 L CA 1.033 55.905 54.840 0.054 0.000 0.798 160 L CB -0.704 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 -1.136 117.597 118.700 0.055 0.000 2.402 161 N HA 0.250 4.990 4.740 0.000 0.000 0.294 161 N C -0.671 174.775 175.510 -0.106 0.000 1.203 161 N CA -0.733 52.264 53.050 -0.088 0.000 0.838 161 N CB 1.411 39.753 38.487 -0.241 0.000 1.306 161 N HN -0.156 nan 8.380 nan 0.000 0.510 162 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 -1.781 174.639 176.600 -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 30.053 29.700 -0.151 0.000 1.088 162 E HN 0.324 nan 8.360 nan 0.000 0.397 163 W N 4.024 125.300 121.300 -0.040 0.000 2.761 163 W HA 0.542 5.202 4.660 0.000 0.000 0.340 163 W C -1.126 175.372 176.519 -0.035 0.000 1.072 163 W CA -0.984 56.339 57.345 -0.037 0.000 1.215 163 W CB 1.440 30.876 29.460 -0.040 0.000 1.420 163 W HN 0.361 nan 8.180 nan 0.000 0.519 164 L N 3.873 125.246 121.223 0.250 0.000 2.376 164 L HA 0.732 5.072 4.340 0.000 0.000 0.275 164 L C -1.051 175.910 176.870 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 2.940 121.593 118.600 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 44.614 42.510 0.012 0.000 2.104 165 c HN 0.821 nan 8.230 nan 0.000 0.476 166 N N 1.184 119.873 118.700 -0.018 0.000 2.405 166 N HA 0.631 5.371 4.740 0.000 0.000 0.285 166 N C -3.090 172.376 175.510 -0.072 0.000 1.262 166 N CA -0.869 52.156 53.050 -0.042 0.000 0.773 166 N CB 2.074 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 0.408 nan 4.420 nan 0.000 0.286 167 P C -0.985 176.240 177.300 -0.124 0.000 1.261 167 P CA -0.282 62.764 63.100 -0.091 0.000 0.821 167 P CB 1.286 32.949 31.700 -0.062 0.000 1.013 168 M N 1.576 121.082 119.600 -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 -0.025 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 -0.515 0.000 1.672 168 M HN 0.219 nan 8.290 nan 0.000 0.438 169 D N 3.587 124.042 120.400 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 0.622 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 0.934 62.306 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 0.307 nan 8.210 nan 0.000 0.424 171 T N 1.222 115.802 114.554 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 68.772 68.868 0.010 0.000 0.863 171 T HN 0.109 nan 8.240 nan 0.000 0.414 172 L N -0.911 120.299 121.223 -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 -0.532 0.000 1.123 172 L CA 0.815 55.499 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 -0.892 119.434 120.300 0.043 0.000 2.399 173 Y HA 0.332 4.882 4.550 0.000 0.000 0.327 173 Y C -0.292 175.579 175.900 -0.048 0.000 1.111 173 Y CA -1.717 56.390 58.100 0.012 0.000 1.047 173 Y CB 1.067 39.528 38.460 0.002 0.000 1.259 173 Y HN 0.050 nan 8.280 nan 0.000 0.434 174 Y N 2.367 122.665 120.300 -0.003 0.000 2.327 174 Y HA 0.693 5.243 4.550 0.000 0.000 0.336 174 Y C -0.877 174.946 175.900 -0.129 0.000 1.035 174 Y CA -1.538 56.441 58.100 -0.201 0.000 1.165 174 Y CB 0.228 38.626 38.460 -0.104 0.000 1.181 174 Y HN 0.506 nan 8.280 nan 0.000 0.494 175 Y N 1.136 121.474 120.300 0.064 0.000 2.679 175 Y HA 0.739 5.289 4.550 0.000 0.000 0.331 175 Y C -0.466 175.550 175.900 0.193 0.000 1.183 175 Y CA -1.601 56.517 58.100 0.030 0.000 1.290 175 Y CB 0.691 39.146 38.460 -0.010 0.000 1.489 175 Y HN 0.654 nan 8.280 nan 0.000 0.583 176 Q N -0.697 119.363 119.800 0.433 0.000 2.353 176 Q HA 0.439 4.779 4.340 0.000 0.000 0.275 176 Q C -2.005 174.112 176.000 0.195 0.000 1.029 176 Q CA -1.027 54.902 55.803 0.210 0.000 0.848 176 Q CB 2.119 30.887 28.738 0.049 0.000 1.390 176 Q HN 0.725 nan 8.270 nan 0.000 0.401 177 Q N 0.932 120.724 119.800 -0.013 0.000 2.230 177 Q HA 0.367 4.707 4.340 0.000 0.000 0.248 177 Q C -0.085 175.888 176.000 -0.046 0.000 0.915 177 Q CA -0.055 55.705 55.803 -0.072 0.000 0.900 177 Q CB 1.696 30.251 28.738 -0.304 0.000 1.229 177 Q HN 0.834 nan 8.270 nan 0.000 0.439 178 T N -0.303 114.238 114.554 -0.022 0.000 3.004 178 T HA 0.007 4.357 4.350 0.000 0.000 0.243 178 T C 0.067 174.750 174.700 -0.028 0.000 1.020 178 T CA 0.653 62.743 62.100 -0.017 0.000 1.145 178 T CB 0.188 69.055 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 41.920 40.800 -0.029 0.000 1.444 179 D HN 0.266 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 -0.045 4.305 4.350 0.000 0.000 0.202 180 E C 0.618 177.195 176.600 -0.039 0.000 1.072 180 E CA 0.664 57.040 56.400 -0.039 0.000 0.883 180 E CB -0.160 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 0.703 123.499 122.820 -0.040 0.000 2.469 181 A HA 0.155 4.475 4.320 0.000 0.000 0.245 181 A C 0.313 177.899 177.584 0.004 0.000 1.221 181 A CA -0.460 51.550 52.037 -0.044 0.000 0.946 181 A CB 0.264 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 1.563 120.264 118.700 0.003 0.000 2.457 182 N HA 0.318 5.058 4.740 0.000 0.000 0.250 182 N C -0.986 174.516 175.510 -0.014 0.000 0.982 182 N CA 0.087 53.154 53.050 0.028 0.000 0.941 182 N CB 0.498 38.986 38.487 0.003 0.000 1.120 182 N HN 0.058 nan 8.380 nan 0.000 0.505 183 K N 1.946 122.398 120.400 0.087 0.000 2.395 183 K HA 0.419 4.739 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 1.585 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 2.822 124.117 121.300 -0.008 0.000 2.288 184 W HA 0.428 5.088 4.660 0.000 0.000 0.325 184 W C -0.014 176.439 176.519 -0.110 0.000 1.019 184 W CA -0.957 56.351 57.345 -0.062 0.000 1.403 184 W CB -0.315 29.135 29.460 -0.017 0.000 1.226 184 W HN 0.281 nan 8.180 nan 0.000 0.391 185 I N 4.353 124.930 120.570 0.011 0.000 2.297 185 I HA 0.147 4.317 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 0.439 38.201 38.000 -0.397 0.000 1.396 185 I HN 0.130 nan 8.210 nan 0.000 0.476 186 S N 7.843 123.507 115.700 -0.060 0.000 2.532 186 S HA 0.907 5.377 4.470 0.000 0.000 0.301 186 S C -0.458 174.103 174.600 -0.065 0.000 1.083 186 S CA -0.868 57.301 58.200 -0.051 0.000 1.025 186 S CB 2.398 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 0.685 120.246 119.600 -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 -0.317 54.944 55.300 -0.065 0.000 0.912 187 M CB 1.491 34.033 32.600 -0.097 0.000 1.744 187 M HN 1.132 nan 8.290 nan 0.000 0.494 188 G N 1.139 109.917 108.800 -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 1.300 175.901 174.600 0.002 0.000 1.037 189 S CA 2.003 60.203 58.200 -0.000 0.000 1.060 189 S CB -0.319 62.881 63.200 0.000 0.000 0.974 189 S HN 1.418 nan 8.310 nan 0.000 0.427 190 S N -0.530 115.170 115.700 0.000 0.000 2.721 190 S HA 0.377 4.847 4.470 0.000 0.000 0.264 190 S C -1.046 173.555 174.600 0.002 0.000 1.161 190 S CA -0.667 57.535 58.200 0.003 0.000 1.113 190 S CB 0.854 64.057 63.200 0.004 0.000 1.079 190 S HN 0.422 nan 8.310 nan 0.000 0.479 191 c N 5.069 123.671 118.600 0.004 0.000 2.256 191 c HA 0.685 5.255 4.570 0.000 0.000 0.333 191 c C 0.279 174.379 174.090 0.017 0.000 1.183 191 c CA 0.017 56.350 56.329 0.007 0.000 1.692 191 c CB -0.974 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 7.016 121.581 114.554 0.017 0.000 2.864 192 T HA 0.453 4.803 4.350 0.000 0.000 0.310 192 T C -0.368 174.353 174.700 0.036 0.000 1.040 192 T CA -0.059 62.056 62.100 0.024 0.000 0.977 192 T CB 0.326 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 3.450 124.056 120.570 0.061 0.000 2.339 193 I HA 0.404 4.574 4.170 0.000 0.000 0.290 193 I C 0.196 176.384 176.117 0.118 0.000 0.994 193 I CA -0.792 60.564 61.300 0.094 0.000 1.191 193 I CB 1.272 39.352 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 -1.081 175.713 176.600 0.323 0.000 0.944 194 K CA -0.765 55.642 56.287 0.199 0.000 0.823 194 K CB 3.026 35.627 32.500 0.168 0.000 1.113 194 K HN 0.268 nan 8.250 nan 0.000 0.431 195 V N 1.324 121.399 119.914 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 -0.811 61.581 62.300 0.153 0.000 0.963 195 V CB 1.992 33.894 31.823 0.131 0.000 1.025 195 V HN 0.984 nan 8.190 nan 0.000 0.432 196 c N 6.549 124.901 118.600 -0.412 0.000 2.660 196 c HA 0.551 5.121 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 -1.868 54.049 56.329 -0.687 0.000 1.368 196 c CB 1.123 42.751 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 0.534 63.514 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 3.526 124.786 121.223 0.061 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 1.119 43.077 42.059 -0.169 0.000 1.240 198 L HN 0.437 nan 8.230 nan 0.000 0.427 199 N N -0.112 118.576 118.700 -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 52.889 53.050 0.008 0.000 0.959 199 N CB 0.662 39.143 38.487 -0.010 0.000 1.204 199 N HN 0.644 nan 8.380 nan 0.000 0.550 200 T N -2.576 111.998 114.554 0.033 0.000 3.541 200 T HA -0.005 4.345 4.350 0.000 0.000 0.255 200 T C 0.544 175.268 174.700 0.039 0.000 1.158 200 T CA 0.535 62.664 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 0.462 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 0.754 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 0.489 114.999 114.554 -0.075 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 -1.301 67.476 68.868 -0.152 0.000 1.638 202 T HN 0.011 nan 8.240 nan 0.000 1.013 203 L N 1.123 122.261 121.223 -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 -0.071 54.700 54.840 -0.115 0.000 0.812 203 L CB 0.865 42.881 42.059 -0.070 0.000 1.257 203 L HN 0.305 nan 8.230 nan 0.000 0.435 204 G N 1.704 110.425 108.800 -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 -0.565 174.265 174.900 -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 0.806 121.299 120.570 -0.128 0.000 2.563 205 I HA 0.478 4.648 4.170 0.000 0.000 0.276 205 I C 0.824 176.878 176.117 -0.104 0.000 1.074 205 I CA 0.446 61.691 61.300 -0.091 0.000 1.124 205 I CB 0.455 38.415 38.000 -0.066 0.000 1.225 205 I HN 0.992 nan 8.210 nan 0.000 0.482 206 G N 4.785 113.534 108.800 -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 -0.039 45.014 45.100 -0.078 0.000 0.660 206 G HN 1.011 nan 8.290 nan 0.000 0.525 207 c N -1.786 116.741 118.600 -0.121 0.000 3.312 207 c HA 0.779 5.349 4.570 0.000 0.000 0.332 207 c C -0.471 173.553 174.090 -0.109 0.000 1.340 207 c CA -1.692 54.554 56.329 -0.138 0.000 1.265 207 c CB 1.191 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 2.275 123.478 121.223 -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 54.875 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 -2.747 111.808 114.554 0.002 0.000 3.093 209 T HA -0.156 4.194 4.350 0.000 0.000 0.270 209 T C 1.296 176.085 174.700 0.147 0.000 1.170 209 T CA 1.586 63.726 62.100 0.068 0.000 1.072 209 T CB -0.406 68.433 68.868 -0.049 0.000 0.863 209 T HN 0.646 nan 8.240 nan 0.000 0.562 210 T N 0.522 115.142 114.554 0.111 0.000 3.033 210 T HA 0.112 4.462 4.350 0.000 0.000 0.248 210 T C 0.357 175.089 174.700 0.053 0.000 1.040 210 T CA 0.242 62.379 62.100 0.062 0.000 1.133 210 T CB 0.065 68.948 68.868 0.026 0.000 0.895 210 T HN 0.369 nan 8.240 nan 0.000 0.465 211 D N 1.901 122.359 120.400 0.096 0.000 2.453 211 D HA 0.216 4.856 4.640 0.000 0.000 0.238 211 D C 1.052 177.395 176.300 0.071 0.000 1.088 211 D CA -0.252 53.773 54.000 0.042 0.000 0.854 211 D CB 1.461 42.283 40.800 0.036 0.000 1.076 211 D HN 0.150 nan 8.370 nan 0.000 0.533 212 T N 0.635 115.062 114.554 -0.212 0.000 3.139 212 T HA -0.018 4.332 4.350 0.000 0.000 0.267 212 T C 1.492 176.122 174.700 -0.116 0.000 1.164 212 T CA 0.631 62.384 62.100 -0.578 0.000 1.075 212 T CB -0.007 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 1.725 124.546 122.820 0.002 0.000 2.208 213 A HA 0.160 4.480 4.320 0.000 0.000 0.209 213 A C 2.381 180.024 177.584 0.099 0.000 1.161 213 A CA 0.985 53.042 52.037 0.033 0.000 0.782 213 A CB -0.633 18.375 19.000 0.012 0.000 0.816 213 A HN 0.675 nan 8.150 nan 0.000 0.477 214 T N -4.063 110.608 114.554 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 0.433 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 -0.983 57.001 58.000 -0.027 0.000 1.275 215 F CB 0.385 39.372 39.000 -0.022 0.000 1.228 215 F HN 0.062 nan 8.300 nan 0.000 0.567 216 E N 0.718 120.984 120.200 0.110 0.000 2.129 216 E HA 0.155 4.505 4.350 0.000 0.000 0.268 216 E C -0.887 175.769 176.600 0.094 0.000 0.900 216 E CA -0.563 55.870 56.400 0.056 0.000 0.755 216 E CB 1.240 30.929 29.700 -0.018 0.000 1.117 216 E HN 0.497 nan 8.360 nan 0.000 0.410 217 E N 1.925 122.175 120.200 0.083 0.000 2.290 217 E HA 0.140 4.490 4.350 0.000 0.000 0.277 217 E C 0.530 177.169 176.600 0.066 0.000 1.035 217 E CA -0.191 56.256 56.400 0.079 0.000 0.873 217 E CB 0.665 30.400 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 0.209 62.554 62.300 0.074 0.000 1.097 218 V CB 0.249 32.131 31.823 0.098 0.000 1.008 218 V HN 0.526 nan 8.190 nan 0.000 0.463 219 A N -0.298 122.560 122.820 0.063 0.000 2.521 219 A HA 0.638 4.958 4.320 0.000 0.000 0.298 219 A C -0.375 177.233 177.584 0.041 0.000 1.044 219 A CA -0.014 52.053 52.037 0.051 0.000 0.911 219 A CB 0.796 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 2.292 116.865 114.554 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 0.637 69.518 68.868 0.022 0.000 1.089 220 T HN 2.358 nan 8.240 nan 0.000 0.527 221 A N 2.587 125.418 122.820 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 0.341 52.387 52.037 0.014 0.000 0.731 221 A CB -1.357 17.650 19.000 0.013 0.000 1.085 221 A HN 0.603 nan 8.150 nan 0.000 0.437 222 E N -0.304 119.904 120.200 0.014 0.000 2.254 222 E HA 0.426 4.776 4.350 0.000 0.000 0.261 222 E C 0.848 177.450 176.600 0.004 0.000 1.051 222 E CA -0.674 55.733 56.400 0.011 0.000 0.902 222 E CB 0.701 30.407 29.700 0.010 0.000 1.168 222 E HN 0.470 nan 8.360 nan 0.000 0.423 223 K N -0.204 120.197 120.400 0.001 0.000 2.352 223 K HA 0.165 4.485 4.320 0.000 0.000 0.194 223 K C -0.074 176.508 176.600 -0.029 0.000 1.038 223 K CA 0.078 56.361 56.287 -0.006 0.000 1.023 223 K CB 0.453 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 0.219 121.423 121.223 -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 -0.590 54.214 54.840 -0.060 0.000 0.891 224 L CB 2.269 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 6.309 126.192 119.914 -0.051 0.000 2.668 225 V HA 0.498 4.618 4.120 0.000 0.000 0.304 225 V C -0.492 175.581 176.094 -0.035 0.000 1.071 225 V CA -0.332 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 0.614 nan 8.190 nan 0.000 0.425 226 I N 4.295 124.845 120.570 -0.033 0.000 2.347 226 I HA 0.319 4.489 4.170 0.000 0.000 0.283 226 I C 0.307 176.435 176.117 0.019 0.000 1.058 226 I CA -0.089 61.188 61.300 -0.038 0.000 1.202 226 I CB 1.500 39.462 38.000 -0.063 0.000 1.386 226 I HN 0.574 nan 8.210 nan 0.000 0.475 227 T N 3.470 118.068 114.554 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 -0.516 61.636 62.100 0.086 0.000 1.092 227 T CB 1.591 70.615 68.868 0.261 0.000 0.954 227 T HN 0.460 nan 8.240 nan 0.000 0.506 228 D N 2.008 122.359 120.400 -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 53.448 54.000 -0.169 0.000 0.870 228 D CB 1.913 42.663 40.800 -0.083 0.000 1.411 228 D HN 0.314 nan 8.370 nan 0.000 0.525 229 V N 1.633 121.391 119.914 -0.261 0.000 3.046 229 V HA 0.374 4.494 4.120 0.000 0.000 0.316 229 V C 0.513 176.572 176.094 -0.059 0.000 1.104 229 V CA -1.112 61.138 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 0.399 nan 8.190 nan 0.000 0.440 230 V N 2.342 122.286 119.914 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 62.716 62.300 0.022 0.000 1.150 230 V CB -0.645 31.215 31.823 0.062 0.000 0.911 230 V HN 0.838 nan 8.190 nan 0.000 0.476 231 D N 4.637 125.006 120.400 -0.052 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 55.583 54.000 -0.065 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 1.094 109.867 108.800 -0.044 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 -0.203 174.697 174.900 -0.001 0.000 1.062 232 G CA 0.001 45.092 45.100 -0.015 0.000 0.815 232 G HN 0.462 nan 8.290 nan 0.000 0.497 233 V N 0.288 120.180 119.914 -0.037 0.000 2.733 233 V HA 0.448 4.568 4.120 0.000 0.000 0.306 233 V C -0.125 175.921 176.094 -0.079 0.000 1.084 233 V CA -1.602 60.706 62.300 0.013 0.000 0.905 233 V CB 1.924 33.830 31.823 0.138 0.000 1.010 233 V HN 0.321 nan 8.190 nan 0.000 0.424 234 N N 2.354 121.141 118.700 0.146 0.000 2.530 234 N HA 0.440 5.180 4.740 0.000 0.000 0.277 234 N C -0.714 175.078 175.510 0.470 0.000 1.168 234 N CA -0.087 53.143 53.050 0.300 0.000 0.979 234 N CB 0.782 39.689 38.487 0.699 0.000 1.141 234 N HN 0.770 nan 8.380 nan 0.000 0.459 235 H N -0.122 119.165 119.070 0.360 0.000 2.759 235 H HA 0.203 4.759 4.556 0.000 0.000 0.354 235 H C -0.453 174.909 175.328 0.058 0.000 1.074 235 H CA -0.813 55.346 56.048 0.183 0.000 1.226 235 H CB 2.460 32.398 29.762 0.295 0.000 1.648 235 H HN 0.220 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 55.738 56.287 0.045 0.000 0.940 236 K CB 0.773 33.315 32.500 0.071 0.000 1.019 236 K HN 0.303 nan 8.250 nan 0.000 0.475 237 L N 3.424 124.624 121.223 -0.039 0.000 2.334 237 L HA 0.318 4.658 4.340 0.000 0.000 0.275 237 L C -0.979 175.940 176.870 0.082 0.000 1.036 237 L CA 0.033 54.883 54.840 0.017 0.000 0.807 237 L CB 1.649 43.588 42.059 -0.199 0.000 1.231 237 L HN 0.630 nan 8.230 nan 0.000 0.438 238 D N 3.151 123.613 120.400 0.104 0.000 2.378 238 D HA 0.414 5.054 4.640 0.000 0.000 0.265 238 D C -1.197 175.101 176.300 -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 1.475 121.392 119.914 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 -0.709 61.597 62.300 0.011 0.000 1.033 239 V CB 1.715 33.550 31.823 0.020 0.000 1.111 239 V HN 0.652 nan 8.190 nan 0.000 0.458 240 T N -2.451 112.097 114.554 -0.009 0.000 3.540 240 T HA 0.063 4.413 4.350 0.000 0.000 0.269 240 T C 1.268 175.960 174.700 -0.013 0.000 1.481 240 T CA 0.166 62.256 62.100 -0.016 0.000 1.224 240 T CB -0.577 68.283 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 1.166 63.258 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 2.703 180.280 177.584 -0.011 0.000 1.190 242 A CA 2.351 54.381 52.037 -0.012 0.000 0.617 242 A CB -1.235 17.757 19.000 -0.013 0.000 0.827 242 A HN 0.740 nan 8.150 nan 0.000 0.443 243 T N -5.201 109.347 114.554 -0.010 0.000 3.040 243 T HA 0.293 4.643 4.350 0.000 0.000 0.250 243 T C 0.316 175.009 174.700 -0.011 0.000 1.058 243 T CA 0.269 62.364 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 0.323 nan 8.240 nan 0.000 0.519 244 c N 0.891 119.484 118.600 -0.013 0.000 2.667 244 c HA 0.814 5.384 4.570 0.000 0.000 0.323 244 c C -0.080 173.996 174.090 -0.022 0.000 1.214 244 c CA -0.488 55.831 56.329 -0.016 0.000 1.721 244 c CB 1.900 44.405 42.510 -0.010 0.000 2.275 244 c HN 0.455 nan 8.230 nan 0.000 0.491 245 T N 2.270 116.806 114.554 -0.031 0.000 2.879 245 T HA 0.529 4.879 4.350 0.000 0.000 0.290 245 T C -1.038 173.630 174.700 -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 60.313 61.300 -0.091 0.000 1.119 246 I CB 0.826 38.778 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 -1.149 175.078 176.300 -0.121 0.000 0.972 247 R CA -0.887 55.124 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 2.275 120.896 118.700 -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 -0.479 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 3.084 121.773 118.600 0.148 0.000 2.376 249 c HA 0.469 5.039 4.570 0.000 0.000 0.335 249 c C 0.076 174.342 174.090 0.294 0.000 1.229 249 c CA -1.062 55.401 56.329 0.222 0.000 1.867 249 c CB 1.043 43.707 42.510 0.257 0.000 2.319 249 c HN 0.530 nan 8.230 nan 0.000 0.515 250 K N 2.179 122.718 120.400 0.231 0.000 2.235 250 K HA 0.369 4.689 4.320 0.000 0.000 0.266 250 K C -0.170 176.443 176.600 0.022 0.000 0.980 250 K CA -0.368 55.989 56.287 0.117 0.000 0.849 250 K CB 2.174 34.701 32.500 0.044 0.000 1.098 250 K HN 0.745 nan 8.250 nan 0.000 0.445 251 K N 3.066 123.352 120.400 -0.190 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 -0.414 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 -4.815 116.125 121.223 -0.472 0.000 1.972 252 L HA 0.257 4.597 4.340 0.000 0.000 0.292 252 L C 0.278 177.001 176.870 -0.245 0.000 0.581 252 L CA -0.715 53.957 54.840 -0.280 0.000 1.200 252 L CB -0.774 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 1.776 110.461 108.800 -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 0.198 45.212 45.100 -0.145 0.000 0.873 253 G HN 0.468 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 -0.030 176.262 176.300 -0.013 0.000 0.956 255 R CA -0.364 55.721 56.100 -0.026 0.000 0.836 255 R CB 1.001 31.296 30.300 -0.009 0.000 1.151 255 R HN 0.427 nan 8.270 nan 0.000 0.450 256 E N 2.523 122.709 120.200 -0.024 0.000 2.303 256 E HA 0.087 4.437 4.350 0.000 0.000 0.211 256 E C 0.019 176.604 176.600 -0.024 0.000 1.223 256 E CA 0.045 56.436 56.400 -0.015 0.000 1.344 256 E CB 0.142 29.826 29.700 -0.027 0.000 1.299 256 E HN 0.466 nan 8.360 nan 0.000 0.441 257 N N -0.903 117.794 118.700 -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 52.710 53.050 0.011 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 1.679 121.635 119.914 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 1.035 63.389 62.300 0.090 0.000 1.549 258 V CB -0.150 31.713 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 -0.848 176.793 177.584 0.095 0.000 1.236 259 A CA -0.486 51.608 52.037 0.095 0.000 0.871 259 A CB 0.593 19.656 19.000 0.104 0.000 1.424 259 A HN 0.758 nan 8.150 nan 0.000 0.564 260 V N 2.799 122.763 119.914 0.084 0.000 2.475 260 V HA -0.008 4.112 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 1.090 63.441 62.300 0.084 0.000 1.120 260 V CB -0.323 31.544 31.823 0.073 0.000 0.937 260 V HN 0.592 nan 8.190 nan 0.000 0.476 261 I N 5.275 125.902 120.570 0.094 0.000 2.321 261 I HA 0.323 4.493 4.170 0.000 0.000 0.291 261 I C 0.298 176.472 176.117 0.094 0.000 0.998 261 I CA -0.094 61.257 61.300 0.085 0.000 1.227 261 I CB 1.222 39.274 38.000 0.086 0.000 1.368 261 I HN 0.614 nan 8.210 nan 0.000 0.466 262 Q N 5.931 125.778 119.800 0.079 0.000 2.296 262 Q HA 0.441 4.781 4.340 0.000 0.000 0.257 262 Q C -1.222 174.829 176.000 0.086 0.000 0.942 262 Q CA -0.614 55.242 55.803 0.088 0.000 0.939 262 Q CB 1.567 30.347 28.738 0.070 0.000 1.198 262 Q HN 0.530 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 0.031 62.376 62.300 0.075 0.000 0.881 263 V CB 0.581 32.412 31.823 0.013 0.000 0.983 263 V HN 1.067 nan 8.190 nan 0.000 0.445 264 G N 2.766 111.613 108.800 0.079 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 0.573 175.589 174.900 0.194 0.000 1.381 264 G CA -0.091 45.042 45.100 0.055 0.000 0.867 264 G HN 2.436 nan 8.290 nan 0.000 0.552 265 G N -1.286 107.599 108.800 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 0.809 175.804 174.900 0.157 0.000 1.322 265 G CA 1.794 47.075 45.100 0.301 0.000 0.967 265 G HN 3.135 nan 8.290 nan 0.000 0.556 266 S N 0.944 116.742 115.700 0.165 0.000 2.548 266 S HA 0.572 5.042 4.470 0.000 0.000 0.278 266 S C -1.552 173.096 174.600 0.081 0.000 1.150 266 S CA 0.614 58.869 58.200 0.091 0.000 0.907 266 S CB 2.081 65.323 63.200 0.070 0.000 1.108 266 S HN 1.856 nan 8.310 nan 0.000 0.459 267 D N 1.198 121.627 120.400 0.049 0.000 2.592 267 D HA 0.815 5.455 4.640 0.000 0.000 0.263 267 D C -0.985 175.322 176.300 0.012 0.000 1.132 267 D CA -0.927 53.085 54.000 0.020 0.000 0.996 267 D CB 1.495 42.304 40.800 0.015 0.000 1.442 267 D HN 0.906 nan 8.370 nan 0.000 0.486 268 V N -0.568 119.346 119.914 -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 1.950 33.773 31.823 -0.002 0.000 1.141 268 V HN 0.638 nan 8.190 nan 0.000 0.443 269 L N 4.506 125.724 121.223 -0.009 0.000 2.409 269 L HA 0.579 4.919 4.340 0.000 0.000 0.272 269 L C -1.238 175.628 176.870 -0.008 0.000 0.980 269 L CA -0.459 54.373 54.840 -0.013 0.000 0.826 269 L CB 2.038 44.094 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 0.533 176.834 176.300 0.001 0.000 1.089 270 D CA -0.352 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 0.936 121.511 120.570 0.008 0.000 3.884 271 I HA 0.185 4.355 4.170 0.000 0.000 0.330 271 I C 0.185 176.316 176.117 0.024 0.000 1.451 271 I CA -0.469 60.843 61.300 0.020 0.000 1.165 271 I CB 0.057 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 -2.011 112.551 114.554 0.014 0.000 2.943 272 T HA 0.697 5.047 4.350 0.000 0.000 0.284 272 T C 1.023 175.732 174.700 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 71.430 68.868 0.001 0.000 1.055 272 T HN 0.147 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 0.149 4.469 4.320 0.000 0.000 0.216 273 A C 1.197 178.781 177.584 -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 -0.787 119.610 120.400 -0.004 0.000 2.469 274 D HA 0.274 4.914 4.640 0.000 0.000 0.278 274 D C -2.188 174.109 176.300 -0.006 0.000 1.231 274 D CA -0.871 53.124 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 0.143 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 63.647 63.100 -0.006 0.000 1.044 275 P CB 0.737 32.434 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 0.996 175.692 174.700 -0.008 0.000 1.051 276 T CA 0.993 63.088 62.100 -0.008 0.000 1.141 276 T CB -0.884 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 1.836 116.385 114.554 -0.009 0.000 2.929 277 T HA 0.705 5.055 4.350 0.000 0.000 0.284 277 T C -0.905 173.790 174.700 -0.007 0.000 1.014 277 T CA -0.470 61.624 62.100 -0.009 0.000 1.051 277 T CB 1.390 70.251 68.868 -0.012 0.000 1.028 277 T HN 0.466 nan 8.240 nan 0.000 0.485 278 A N 4.220 127.036 122.820 -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 0.793 19.791 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 -1.394 175.905 177.300 -0.001 0.000 1.350 279 P CA -0.372 62.725 63.100 -0.006 0.000 0.880 279 P CB 1.709 33.402 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 0.363 4.703 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 30.572 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 0.947 175.656 174.700 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 70.348 68.868 0.008 0.000 1.117 281 T HN 0.397 nan 8.240 nan 0.000 0.533 282 E N 0.208 120.419 120.200 0.018 0.000 2.152 282 E HA -0.077 4.273 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 0.444 56.859 56.400 0.024 0.000 0.818 282 E CB 0.038 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 0.675 121.197 120.500 0.036 0.000 2.535 283 R HA 0.140 4.480 4.340 0.000 0.000 0.233 283 R C 0.524 176.852 176.300 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 1.337 120.961 119.600 0.038 0.000 1.949 284 M HA 0.279 4.759 4.480 0.000 0.000 0.234 284 M C -1.452 174.868 176.300 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 33.668 32.600 0.028 0.000 1.697 284 M HN 0.017 nan 8.290 nan 0.000 0.357 285 M N 2.558 122.181 119.600 0.039 0.000 2.494 285 M HA 0.592 5.072 4.480 0.000 0.000 0.300 285 M C -0.866 175.454 176.300 0.034 0.000 1.189 285 M CA -0.049 55.269 55.300 0.031 0.000 0.982 285 M CB 1.426 34.045 32.600 0.031 0.000 1.534 285 M HN 0.568 nan 8.290 nan 0.000 0.488 286 R N 2.763 123.277 120.500 0.024 0.000 2.604 286 R HA 0.673 5.013 4.340 0.000 0.000 0.281 286 R C -2.075 174.239 176.300 0.022 0.000 1.020 286 R CA -0.473 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 2.789 123.377 120.570 0.031 0.000 2.569 287 I HA 0.255 4.425 4.170 0.000 0.000 0.296 287 I C -0.283 175.853 176.117 0.031 0.000 1.028 287 I CA -1.012 60.301 61.300 0.021 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 6.025 124.740 118.700 0.025 0.000 2.411 288 N HA 0.036 4.776 4.740 0.000 0.000 0.259 288 N C -0.491 175.042 175.510 0.039 0.000 1.103 288 N CA -0.518 52.557 53.050 0.043 0.000 0.954 288 N CB 0.938 39.442 38.487 0.028 0.000 1.085 288 N HN 0.523 nan 8.380 nan 0.000 0.485 289 W N 6.093 127.315 121.300 -0.129 0.000 2.223 289 W HA 0.045 4.705 4.660 -0.000 0.000 0.334 289 W C -0.474 175.958 176.519 -0.145 0.000 1.334 289 W CA 0.159 57.387 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 3.397 123.238 120.400 -0.932 0.000 2.720 290 K HA 0.222 4.542 4.320 0.000 0.000 0.231 290 K C -0.214 175.674 176.600 -1.187 0.000 1.638 290 K CA 0.253 56.123 56.287 -0.696 0.000 0.935 290 K CB 0.200 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 -0.284 119.526 120.400 -0.984 0.000 2.482 291 K HA 0.202 4.522 4.320 0.000 0.000 0.257 291 K C 0.744 176.929 176.600 -0.692 0.000 0.969 291 K CA -0.473 55.329 56.287 -0.809 0.000 0.842 291 K CB 1.043 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 -0.143 120.885 121.300 -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 0.010 0.000 1.212 292 W CA 0.386 57.609 57.345 -0.203 0.000 1.271 292 W CB -0.033 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 0.347 121.791 121.300 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 1.860 59.395 57.345 0.315 0.000 1.264 293 W CB -0.694 28.903 29.460 0.228 0.000 1.142 293 W HN -0.097 nan 8.180 nan 0.000 0.512 294 Q N 0.263 120.296 119.800 0.388 0.000 2.084 294 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 294 Q C 1.885 178.011 176.000 0.211 0.000 0.978 294 Q CA 2.494 58.431 55.803 0.225 0.000 0.844 294 Q CB -0.712 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 0.273 120.235 119.914 0.079 0.000 2.252 295 V HA -0.273 3.847 4.120 0.000 0.000 0.249 295 V C 2.022 178.155 176.094 0.066 0.000 1.056 295 V CA 2.187 64.486 62.300 -0.002 0.000 1.022 295 V CB -0.797 30.944 31.823 -0.137 0.000 0.641 295 V HN 0.363 nan 8.190 nan 0.000 0.445 296 F N -1.274 118.773 119.950 0.161 0.000 2.134 296 F HA -0.175 4.352 4.527 0.000 0.000 0.299 296 F C 2.312 178.142 175.800 0.049 0.000 1.097 296 F CA 1.889 59.935 58.000 0.077 0.000 1.264 296 F CB -0.749 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 0.239 120.710 120.300 0.284 0.000 2.128 297 Y HA -0.286 4.264 4.550 0.000 0.000 0.284 297 Y C 2.671 178.625 175.900 0.091 0.000 1.154 297 Y CA 2.068 60.270 58.100 0.171 0.000 1.149 297 Y CB -1.247 37.314 38.460 0.169 0.000 0.976 297 Y HN -0.052 nan 8.280 nan 0.000 0.505 298 T N -0.692 114.023 114.554 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 1.553 63.798 62.100 0.242 0.000 1.146 298 T CB -0.753 68.260 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 -0.081 119.846 119.914 0.022 0.000 2.283 300 V HA -0.218 3.902 4.120 0.000 0.000 0.243 300 V C 2.395 178.488 176.094 -0.003 0.000 1.039 300 V CA 2.170 64.375 62.300 -0.159 0.000 1.016 300 V CB -0.630 30.891 31.823 -0.504 0.000 0.650 300 V HN 0.579 nan 8.190 nan 0.000 0.449 301 D N -0.995 119.379 120.400 -0.043 0.000 2.311 301 D HA -0.180 4.460 4.640 0.000 0.000 0.212 301 D C 0.761 176.841 176.300 -0.368 0.000 0.972 301 D CA 1.302 55.185 54.000 -0.195 0.000 0.887 301 D CB -0.011 40.606 40.800 -0.305 0.000 0.915 301 D HN 0.666 nan 8.370 nan 0.000 0.497 302 Y N -1.228 119.151 120.300 0.132 0.000 2.696 302 Y HA 0.136 4.686 4.550 0.000 0.000 0.255 302 Y C 1.620 177.605 175.900 0.142 0.000 1.103 302 Y CA -0.551 57.627 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 -0.299 119.788 119.914 0.287 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 0.228 0.000 1.027 303 V CB -0.313 31.671 31.823 0.269 0.000 0.646 303 V HN 0.576 nan 8.190 nan 0.000 0.447 304 N N -0.055 118.814 118.700 0.283 0.000 2.188 304 N HA -0.150 4.590 4.740 0.000 0.000 0.184 304 N C 1.950 177.563 175.510 0.170 0.000 1.018 304 N CA 1.164 54.351 53.050 0.230 0.000 0.858 304 N CB -0.349 38.335 38.487 0.329 0.000 0.989 304 N HN 0.500 nan 8.380 nan 0.000 0.426 305 Q N 0.973 120.901 119.800 0.212 0.000 2.084 305 Q HA 0.004 4.344 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 0.795 56.698 55.803 0.167 0.000 0.844 305 Q CB -0.320 28.539 28.738 0.201 0.000 0.898 305 Q HN 0.482 nan 8.270 nan 0.000 0.426 306 I N 0.259 120.908 120.570 0.131 0.000 2.252 306 I HA -0.229 3.941 4.170 0.000 0.000 0.245 306 I C 2.109 178.278 176.117 0.088 0.000 1.102 306 I CA 0.607 61.967 61.300 0.101 0.000 1.385 306 I CB -0.242 37.824 38.000 0.110 0.000 1.064 306 I HN 0.135 nan 8.210 nan 0.000 0.414 307 I N 0.612 121.217 120.570 0.058 0.000 2.252 307 I HA -0.291 3.879 4.170 0.000 0.000 0.245 307 I C 2.567 178.726 176.117 0.071 0.000 1.102 307 I CA 1.549 62.851 61.300 0.004 0.000 1.385 307 I CB -1.161 36.741 38.000 -0.163 0.000 1.064 307 I HN 0.425 nan 8.210 nan 0.000 0.414 308 Q N 0.868 120.707 119.800 0.065 0.000 2.226 308 Q HA -0.150 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 0.069 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 -0.523 122.349 122.820 0.086 0.000 2.235 309 A HA 0.045 4.365 4.320 0.000 0.000 0.208 309 A C 1.175 178.813 177.584 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 -2.880 116.800 119.600 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 0.184 55.577 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 1.260 117.113 115.700 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 0.164 58.490 58.200 0.210 0.000 1.537 311 S CB -0.550 62.757 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