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 3iyu_1_K DATA FIRST_RESID 53 DATA SEQUENCE YGINLPITGS MDTAYANSTQ EETFLTSTLc LYYPTEAATE INDNSWKDTL DATA SEQUENCE SQLFLTKGWP TGSVYFKEYT DIASFSVDPQ LYcDYNVVLM KYDATLQLDM DATA SEQUENCE SELADLILNE WLcNPMDITL YYYQQTDEAN KWISMGSScT IKVcPLNTQT DATA SEQUENCE LGIGcLTTDT ATFEEVATAE KLVITDVVDG VNHKLDVTTA TcTIRNcKKL DATA SEQUENCE GPRENVAVIQ VGGSDVLDIT ADPTTAPQTE RMMRINWKKW WQVFYTVVDY DATA SEQUENCE VNQIIQAMSK RSRSLNSAA 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 53 Y HA 0.000 nan 4.550 nan 0.000 0.201 53 Y C 0.000 175.893 175.900 -0.012 0.000 1.272 53 Y CA 0.000 58.093 58.100 -0.011 0.000 1.940 53 Y CB 0.000 38.453 38.460 -0.011 0.000 1.050 54 G N 0.918 109.793 108.800 0.125 0.000 2.682 54 G HA2 0.572 4.532 3.960 -0.000 0.000 0.300 54 G HA3 0.572 4.532 3.960 -0.000 0.000 0.300 54 G C -1.267 173.657 174.900 0.039 0.000 1.396 54 G CA -0.121 45.023 45.100 0.074 0.000 1.104 54 G HN 0.443 nan 8.290 nan 0.000 0.587 55 I N 1.740 122.323 120.570 0.021 0.000 6.459 55 I HA 0.175 4.345 4.170 -0.000 0.000 0.311 55 I C -1.161 174.957 176.117 0.002 0.000 1.843 55 I CA 0.285 61.591 61.300 0.009 0.000 2.006 55 I CB 0.257 38.263 38.000 0.010 0.000 3.489 55 I HN 1.600 nan 8.210 nan 0.000 0.218 56 N N 5.566 124.264 118.700 -0.003 0.000 6.766 56 N HA 0.147 4.887 4.740 -0.000 0.000 0.422 56 N C -2.250 173.255 175.510 -0.009 0.000 1.076 56 N CA 0.254 53.300 53.050 -0.006 0.000 1.521 56 N CB -0.214 38.269 38.487 -0.007 0.000 0.793 56 N HN 0.758 nan 8.380 nan 0.000 0.325 57 L N 1.049 122.266 121.223 -0.011 0.000 2.929 57 L HA 0.466 4.806 4.340 -0.000 0.000 0.246 57 L C -2.591 174.271 176.870 -0.013 0.000 0.960 57 L CA -0.736 54.097 54.840 -0.012 0.000 1.056 57 L CB 1.586 43.638 42.059 -0.012 0.000 1.437 57 L HN 0.741 nan 8.230 nan 0.000 0.514 58 P HA 0.500 nan 4.420 nan 0.000 0.348 58 P C -1.330 175.961 177.300 -0.016 0.000 1.934 58 P CA -0.357 62.735 63.100 -0.014 0.000 1.510 58 P CB 1.709 33.401 31.700 -0.013 0.000 1.825 59 I N 1.103 121.663 120.570 -0.017 0.000 2.532 59 I HA 0.253 4.423 4.170 -0.000 0.000 0.292 59 I C 0.768 176.874 176.117 -0.019 0.000 1.014 59 I CA -0.187 61.102 61.300 -0.019 0.000 1.340 59 I CB 1.275 39.263 38.000 -0.019 0.000 1.422 59 I HN 0.259 nan 8.210 nan 0.000 0.528 60 T N 4.136 118.677 114.554 -0.022 0.000 2.901 60 T HA 0.145 4.495 4.350 -0.000 0.000 0.301 60 T C 1.014 175.699 174.700 -0.024 0.000 1.012 60 T CA -0.220 61.866 62.100 -0.022 0.000 1.135 60 T CB 1.124 69.978 68.868 -0.024 0.000 0.936 60 T HN 0.915 nan 8.240 nan 0.000 0.539 61 G N 1.610 110.396 108.800 -0.022 0.000 3.233 61 G HA2 0.163 4.123 3.960 -0.000 0.000 0.234 61 G HA3 0.163 4.123 3.960 -0.000 0.000 0.234 61 G C 0.621 175.504 174.900 -0.028 0.000 1.137 61 G CA -0.424 44.662 45.100 -0.023 0.000 0.763 61 G HN 0.768 nan 8.290 nan 0.000 0.549 62 S N -0.126 115.556 115.700 -0.030 0.000 2.549 62 S HA 0.269 4.739 4.470 -0.000 0.000 0.286 62 S C 0.353 174.925 174.600 -0.046 0.000 1.314 62 S CA -0.364 57.816 58.200 -0.033 0.000 1.062 62 S CB 1.254 64.436 63.200 -0.030 0.000 0.865 62 S HN 0.038 nan 8.310 nan 0.000 0.498 63 M N 3.233 122.806 119.600 -0.044 0.000 3.213 63 M HA 0.207 4.687 4.480 -0.000 0.000 0.275 63 M C 0.785 177.046 176.300 -0.065 0.000 1.424 63 M CA -0.336 54.929 55.300 -0.058 0.000 1.561 63 M CB -0.664 31.914 32.600 -0.037 0.000 1.109 63 M HN 0.844 nan 8.290 nan 0.000 0.552 64 D N 1.120 121.470 120.400 -0.084 0.000 2.219 64 D HA -0.121 4.519 4.640 -0.000 0.000 0.205 64 D C 0.515 176.761 176.300 -0.091 0.000 0.970 64 D CA 1.563 55.517 54.000 -0.077 0.000 0.851 64 D CB 0.335 41.088 40.800 -0.078 0.000 0.943 64 D HN 0.700 nan 8.370 nan 0.000 0.488 65 T N -1.383 113.082 114.554 -0.148 0.000 4.221 65 T HA -0.210 4.140 4.350 -0.000 0.000 0.343 65 T C -0.292 174.286 174.700 -0.204 0.000 0.755 65 T CA 0.723 62.711 62.100 -0.187 0.000 1.949 65 T CB -1.926 66.903 68.868 -0.065 0.000 1.874 65 T HN 0.329 nan 8.240 nan 0.000 0.890 66 A N 2.303 124.969 122.820 -0.258 0.000 2.786 66 A HA 0.637 4.957 4.320 -0.000 0.000 0.346 66 A C -0.233 177.263 177.584 -0.146 0.000 1.265 66 A CA -0.565 51.386 52.037 -0.142 0.000 0.858 66 A CB 0.248 19.202 19.000 -0.075 0.000 1.118 66 A HN 0.587 nan 8.150 nan 0.000 0.482 67 Y N 0.970 121.269 120.300 -0.001 0.000 2.620 67 Y HA 0.255 4.805 4.550 -0.000 0.000 0.330 67 Y C 1.150 177.049 175.900 -0.002 0.000 1.186 67 Y CA 0.597 58.696 58.100 -0.001 0.000 1.467 67 Y CB 0.749 39.209 38.460 0.001 0.000 1.262 67 Y HN 0.685 nan 8.280 nan 0.000 0.550 68 A N 4.471 127.366 122.820 0.124 0.000 2.347 68 A HA 0.199 4.519 4.320 -0.000 0.000 0.287 68 A C 0.155 177.784 177.584 0.074 0.000 1.199 68 A CA -0.879 51.200 52.037 0.070 0.000 0.851 68 A CB -0.408 18.613 19.000 0.035 0.000 1.118 68 A HN 0.789 nan 8.150 nan 0.000 0.525 69 N N 2.750 121.484 118.700 0.056 0.000 2.525 69 N HA 0.320 5.060 4.740 -0.000 0.000 0.271 69 N C 0.439 175.962 175.510 0.022 0.000 1.194 69 N CA 0.924 54.000 53.050 0.043 0.000 0.964 69 N CB 1.177 39.688 38.487 0.040 0.000 1.126 69 N HN 1.049 nan 8.380 nan 0.000 0.452 70 S N 1.976 117.684 115.700 0.012 0.000 4.156 70 S HA -0.307 4.163 4.470 -0.000 0.000 0.623 70 S C 0.756 175.341 174.600 -0.024 0.000 1.870 70 S CA 2.954 61.150 58.200 -0.007 0.000 4.247 70 S CB -1.966 61.229 63.200 -0.007 0.000 0.202 70 S HN 1.765 nan 8.310 nan 0.000 0.460 71 T N -0.579 113.946 114.554 -0.048 0.000 5.763 71 T HA -0.165 4.185 4.350 -0.000 0.000 0.272 71 T C 0.921 175.526 174.700 -0.159 0.000 2.201 71 T CA 1.630 63.689 62.100 -0.068 0.000 3.767 71 T CB -1.922 66.925 68.868 -0.036 0.000 0.548 71 T HN 0.751 nan 8.240 nan 0.000 0.569 72 Q N 0.599 120.267 119.800 -0.220 0.000 2.364 72 Q HA 0.047 4.387 4.340 -0.000 0.000 0.207 72 Q C 1.840 177.469 176.000 -0.618 0.000 0.970 72 Q CA 1.364 56.864 55.803 -0.504 0.000 0.888 72 Q CB -0.070 28.381 28.738 -0.477 0.000 0.951 72 Q HN 0.644 nan 8.270 nan 0.000 0.469 73 E N 0.846 120.901 120.200 -0.241 0.000 2.481 73 E HA -0.115 4.235 4.350 -0.000 0.000 0.195 73 E C 0.933 177.475 176.600 -0.096 0.000 1.047 73 E CA 0.268 56.612 56.400 -0.093 0.000 0.867 73 E CB 0.355 30.054 29.700 -0.002 0.000 0.858 73 E HN 0.407 nan 8.360 nan 0.000 0.513 74 E N -0.830 119.287 120.200 -0.139 0.000 2.251 74 E HA 0.002 4.352 4.350 -0.000 0.000 0.194 74 E C 1.658 178.176 176.600 -0.136 0.000 0.964 74 E CA 0.715 57.059 56.400 -0.094 0.000 0.868 74 E CB 0.428 30.093 29.700 -0.057 0.000 0.828 74 E HN 0.086 nan 8.360 nan 0.000 0.481 75 T N 0.762 115.164 114.554 -0.253 0.000 2.942 75 T HA -0.020 4.330 4.350 -0.000 0.000 0.265 75 T C 1.483 175.872 174.700 -0.517 0.000 1.062 75 T CA 0.697 62.610 62.100 -0.312 0.000 1.139 75 T CB -0.224 68.411 68.868 -0.389 0.000 0.883 75 T HN 0.131 nan 8.240 nan 0.000 0.468 76 F N 0.977 120.585 119.950 -0.570 0.000 2.134 76 F HA -0.021 4.506 4.527 -0.000 0.000 0.299 76 F C 2.115 177.632 175.800 -0.472 0.000 1.097 76 F CA 0.573 58.096 58.000 -0.795 0.000 1.264 76 F CB -0.290 38.380 39.000 -0.551 0.000 1.001 76 F HN 0.090 nan 8.300 nan 0.000 0.479 77 L N -1.006 120.169 121.223 -0.080 0.000 2.068 77 L HA -0.116 4.224 4.340 -0.000 0.000 0.204 77 L C 2.124 178.977 176.870 -0.029 0.000 1.076 77 L CA 1.379 56.194 54.840 -0.042 0.000 0.753 77 L CB -0.827 41.221 42.059 -0.017 0.000 0.910 77 L HN 0.030 nan 8.230 nan 0.000 0.439 78 T N -1.186 113.348 114.554 -0.032 0.000 3.037 78 T HA 0.054 4.404 4.350 -0.000 0.000 0.252 78 T C 0.896 175.633 174.700 0.063 0.000 1.073 78 T CA 0.283 62.392 62.100 0.016 0.000 1.091 78 T CB 0.155 69.034 68.868 0.019 0.000 0.935 78 T HN 0.355 nan 8.240 nan 0.000 0.488 79 S N 1.971 117.713 115.700 0.070 0.000 2.687 79 S HA 0.594 5.064 4.470 -0.000 0.000 0.283 79 S C -0.068 174.761 174.600 0.382 0.000 1.170 79 S CA -0.811 57.537 58.200 0.246 0.000 1.008 79 S CB 1.318 64.799 63.200 0.469 0.000 1.026 79 S HN 0.286 nan 8.310 nan 0.000 0.541 80 T N 0.020 114.844 114.554 0.450 0.000 2.859 80 T HA 0.655 5.005 4.350 -0.000 0.000 0.281 80 T C -0.779 174.196 174.700 0.458 0.000 1.005 80 T CA -0.818 61.556 62.100 0.456 0.000 1.025 80 T CB 1.100 70.142 68.868 0.291 0.000 0.977 80 T HN 0.603 nan 8.240 nan 0.000 0.458 81 L N 2.134 123.502 121.223 0.242 0.000 2.325 81 L HA 0.667 5.007 4.340 -0.000 0.000 0.281 81 L C -1.195 175.654 176.870 -0.035 0.000 1.004 81 L CA -0.756 54.042 54.840 -0.070 0.000 0.823 81 L CB 0.989 42.562 42.059 -0.809 0.000 1.236 81 L HN 0.978 nan 8.230 nan 0.000 0.415 82 c N 6.004 124.632 118.600 0.047 0.000 2.301 82 c HA 0.542 5.112 4.570 -0.000 0.000 0.323 82 c C -0.049 174.002 174.090 -0.065 0.000 1.265 82 c CA -1.004 55.322 56.329 -0.005 0.000 1.503 82 c CB 0.487 43.074 42.510 0.129 0.000 2.195 82 c HN 0.671 nan 8.230 nan 0.000 0.477 83 L N 4.216 125.306 121.223 -0.222 0.000 2.264 83 L HA 0.431 4.771 4.340 -0.000 0.000 0.289 83 L C -0.919 175.915 176.870 -0.059 0.000 1.044 83 L CA -0.301 54.533 54.840 -0.010 0.000 0.807 83 L CB 0.559 42.667 42.059 0.081 0.000 1.192 83 L HN 0.614 nan 8.230 nan 0.000 0.425 84 Y N 3.470 123.898 120.300 0.213 0.000 2.331 84 Y HA 0.481 5.031 4.550 -0.000 0.000 0.338 84 Y C -0.119 175.922 175.900 0.234 0.000 0.992 84 Y CA -0.689 57.490 58.100 0.131 0.000 1.121 84 Y CB 1.147 39.651 38.460 0.073 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 0.231 0.000 2.638 85 Y HA 0.832 5.382 4.550 -0.000 0.000 0.339 85 Y C -3.294 172.152 175.900 -0.757 0.000 1.084 85 Y CA -3.643 54.428 58.100 -0.048 0.000 1.068 85 Y CB 1.140 39.619 38.460 0.031 0.000 1.294 85 Y HN 0.234 nan 8.280 nan 0.000 0.480 86 P HA 0.181 nan 4.420 nan 0.000 0.282 86 P C -0.035 177.006 177.300 -0.431 0.000 1.259 86 P CA -0.195 62.285 63.100 -1.033 0.000 0.826 86 P CB 2.147 33.505 31.700 -0.570 0.000 1.064 87 T N 0.863 115.230 114.554 -0.312 0.000 2.622 87 T HA -0.196 4.154 4.350 -0.000 0.000 0.266 87 T C 1.609 176.186 174.700 -0.204 0.000 1.047 87 T CA 2.170 64.173 62.100 -0.163 0.000 1.159 87 T CB -0.818 67.992 68.868 -0.096 0.000 0.863 87 T HN 0.596 nan 8.240 nan 0.000 0.422 88 E N 2.033 122.130 120.200 -0.171 0.000 2.169 88 E HA -0.249 4.101 4.350 -0.000 0.000 0.202 88 E C 2.409 178.796 176.600 -0.354 0.000 1.016 88 E CA 1.290 57.610 56.400 -0.134 0.000 0.817 88 E CB -0.545 29.165 29.700 0.017 0.000 0.736 88 E HN 0.545 nan 8.360 nan 0.000 0.462 89 A N 1.987 124.348 122.820 -0.766 0.000 1.851 89 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 89 A C 2.566 179.481 177.584 -1.115 0.000 1.195 89 A CA 2.223 53.194 52.037 -1.777 0.000 0.622 89 A CB -0.941 16.847 19.000 -2.020 0.000 0.831 89 A HN 0.389 nan 8.150 nan 0.000 0.444 90 A N -1.290 121.030 122.820 -0.833 0.000 1.898 90 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 90 A C 2.281 179.502 177.584 -0.605 0.000 1.181 90 A CA 2.223 53.696 52.037 -0.940 0.000 0.620 90 A CB -1.323 17.402 19.000 -0.458 0.000 0.819 90 A HN 0.449 nan 8.150 nan 0.000 0.442 91 T N -0.304 114.044 114.554 -0.344 0.000 2.759 91 T HA -0.186 4.164 4.350 -0.000 0.000 0.269 91 T C 1.782 176.384 174.700 -0.163 0.000 1.042 91 T CA 1.611 63.595 62.100 -0.193 0.000 1.140 91 T CB -0.246 68.560 68.868 -0.103 0.000 0.864 91 T HN 0.723 nan 8.240 nan 0.000 0.455 92 E N 0.312 120.412 120.200 -0.167 0.000 2.268 92 E HA -0.046 4.304 4.350 -0.000 0.000 0.195 92 E C 1.958 178.527 176.600 -0.051 0.000 0.995 92 E CA 0.556 56.942 56.400 -0.023 0.000 0.836 92 E CB -0.157 29.646 29.700 0.170 0.000 0.763 92 E HN 0.518 nan 8.360 nan 0.000 0.491 93 I N 0.635 121.033 120.570 -0.286 0.000 2.500 93 I HA -0.150 4.020 4.170 -0.000 0.000 0.252 93 I C 0.806 176.913 176.117 -0.015 0.000 1.142 93 I CA 0.379 61.506 61.300 -0.289 0.000 1.451 93 I CB -0.059 37.317 38.000 -1.039 0.000 1.093 93 I HN 0.139 nan 8.210 nan 0.000 0.430 94 N N 1.411 120.044 118.700 -0.112 0.000 2.708 94 N HA -0.220 4.520 4.740 -0.000 0.000 0.249 94 N C -0.522 175.019 175.510 0.053 0.000 1.097 94 N CA 0.756 53.795 53.050 -0.017 0.000 0.710 94 N CB -0.907 37.594 38.487 0.024 0.000 1.032 94 N HN 0.346 nan 8.380 nan 0.000 0.551 95 D N -1.103 119.350 120.400 0.088 0.000 2.457 95 D HA 0.324 4.963 4.640 -0.000 0.000 0.240 95 D C 0.483 176.904 176.300 0.202 0.000 1.041 95 D CA -0.516 53.586 54.000 0.169 0.000 0.861 95 D CB 0.669 41.644 40.800 0.291 0.000 1.394 95 D HN 0.064 nan 8.370 nan 0.000 0.473 96 N N 0.254 119.027 118.700 0.122 0.000 2.463 96 N HA -0.062 4.678 4.740 -0.000 0.000 0.181 96 N C 0.705 176.232 175.510 0.027 0.000 1.078 96 N CA 0.377 53.473 53.050 0.076 0.000 0.902 96 N CB 0.388 38.894 38.487 0.031 0.000 0.970 96 N HN 0.325 nan 8.380 nan 0.000 0.451 97 S N -0.538 115.195 115.700 0.054 0.000 2.754 97 S HA 0.083 4.553 4.470 -0.000 0.000 0.247 97 S C 1.397 175.970 174.600 -0.046 0.000 1.031 97 S CA -0.958 57.218 58.200 -0.039 0.000 1.014 97 S CB -0.712 62.480 63.200 -0.014 0.000 0.918 97 S HN 0.443 nan 8.310 nan 0.000 0.519 98 W N 3.172 124.388 121.300 -0.140 0.000 2.358 98 W HA -0.017 4.643 4.660 -0.000 0.000 0.303 98 W C 0.910 177.155 176.519 -0.457 0.000 1.208 98 W CA 0.967 58.188 57.345 -0.206 0.000 1.274 98 W CB -0.883 28.335 29.460 -0.403 0.000 1.138 98 W HN 0.259 nan 8.180 nan 0.000 0.515 99 K N 0.609 120.043 120.400 -1.610 0.000 2.103 99 K HA -0.219 4.101 4.320 -0.000 0.000 0.207 99 K C 1.719 177.740 176.600 -0.965 0.000 1.048 99 K CA 2.016 57.156 56.287 -1.913 0.000 0.930 99 K CB -0.568 30.857 32.500 -1.791 0.000 0.716 99 K HN 0.044 nan 8.250 nan 0.000 0.444 100 D N 0.775 120.845 120.400 -0.550 0.000 2.084 100 D HA -0.106 4.534 4.640 -0.000 0.000 0.196 100 D C 1.665 177.873 176.300 -0.154 0.000 0.985 100 D CA 1.534 55.372 54.000 -0.270 0.000 0.826 100 D CB -0.156 40.535 40.800 -0.182 0.000 0.978 100 D HN 0.023 nan 8.370 nan 0.000 0.456 101 T N 0.944 115.436 114.554 -0.104 0.000 2.635 101 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 101 T C 2.138 176.818 174.700 -0.033 0.000 1.040 101 T CA 1.191 63.282 62.100 -0.016 0.000 1.156 101 T CB -0.486 68.439 68.868 0.095 0.000 0.863 101 T HN 0.173 nan 8.240 nan 0.000 0.430 102 L N 0.902 122.078 121.223 -0.079 0.000 2.127 102 L HA -0.131 4.209 4.340 -0.000 0.000 0.211 102 L C 2.818 179.686 176.870 -0.005 0.000 1.089 102 L CA 0.986 55.759 54.840 -0.112 0.000 0.757 102 L CB -0.604 41.388 42.059 -0.112 0.000 0.899 102 L HN 0.267 nan 8.230 nan 0.000 0.434 103 S N -0.896 114.859 115.700 0.092 0.000 2.383 103 S HA -0.158 4.312 4.470 -0.000 0.000 0.227 103 S C 1.934 176.636 174.600 0.169 0.000 1.026 103 S CA 0.903 59.247 58.200 0.239 0.000 0.981 103 S CB -0.096 63.182 63.200 0.129 0.000 0.818 103 S HN 0.431 nan 8.310 nan 0.000 0.472 104 Q N 0.962 120.803 119.800 0.067 0.000 2.119 104 Q HA 0.107 4.447 4.340 -0.000 0.000 0.201 104 Q C 2.209 178.243 176.000 0.057 0.000 0.972 104 Q CA 0.813 56.648 55.803 0.053 0.000 0.847 104 Q CB -0.599 28.151 28.738 0.019 0.000 0.903 104 Q HN 0.494 nan 8.270 nan 0.000 0.433 105 L N -0.598 120.633 121.223 0.014 0.000 2.191 105 L HA -0.100 4.240 4.340 -0.000 0.000 0.212 105 L C 2.116 178.992 176.870 0.009 0.000 1.103 105 L CA 0.808 55.631 54.840 -0.030 0.000 0.769 105 L CB -0.372 41.608 42.059 -0.131 0.000 0.908 105 L HN 0.132 nan 8.230 nan 0.000 0.438 106 F N -0.321 119.654 119.950 0.042 0.000 2.502 106 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 106 F C 2.138 177.986 175.800 0.080 0.000 1.111 106 F CA 0.231 58.262 58.000 0.051 0.000 1.445 106 F CB 0.127 39.148 39.000 0.034 0.000 1.081 106 F HN 0.023 nan 8.300 nan 0.000 0.558 107 L N -0.994 120.365 121.223 0.227 0.000 2.093 107 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 107 L C 2.563 179.462 176.870 0.050 0.000 1.085 107 L CA 1.408 56.316 54.840 0.113 0.000 0.755 107 L CB -1.161 40.938 42.059 0.067 0.000 0.904 107 L HN 0.110 nan 8.230 nan 0.000 0.435 108 T N -0.120 114.472 114.554 0.064 0.000 2.635 108 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 108 T C 1.869 176.580 174.700 0.019 0.000 1.040 108 T CA 1.467 63.586 62.100 0.032 0.000 1.156 108 T CB -0.000 68.889 68.868 0.035 0.000 0.863 108 T HN 0.100 nan 8.240 nan 0.000 0.430 109 K N 0.487 120.945 120.400 0.097 0.000 2.574 109 K HA 0.101 4.421 4.320 -0.000 0.000 0.193 109 K C 1.364 177.834 176.600 -0.216 0.000 1.035 109 K CA 0.767 57.131 56.287 0.129 0.000 0.982 109 K CB -0.325 32.384 32.500 0.348 0.000 0.795 109 K HN 0.642 nan 8.250 nan 0.000 0.491 110 G N 0.766 109.354 108.800 -0.354 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 -0.964 173.352 174.900 -0.974 0.000 1.027 110 G CA -0.499 44.005 45.100 -0.994 0.000 0.717 110 G HN 0.152 nan 8.290 nan 0.000 0.501 111 W N 1.447 122.530 121.300 -0.361 0.000 2.362 111 W HA 0.545 5.205 4.660 0.000 0.000 0.316 111 W C -1.681 174.791 176.519 -0.079 0.000 1.024 111 W CA -2.652 54.597 57.345 -0.159 0.000 1.270 111 W CB 1.414 30.770 29.460 -0.174 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 1.109 178.462 177.300 0.088 0.000 1.186 112 P CA 0.879 64.015 63.100 0.060 0.000 0.767 112 P CB 1.075 32.797 31.700 0.036 0.000 0.820 113 T N 0.942 115.532 114.554 0.060 0.000 2.527 113 T HA -0.264 4.086 4.350 -0.000 0.000 0.258 113 T C 2.009 176.720 174.700 0.018 0.000 1.175 113 T CA 1.859 63.986 62.100 0.045 0.000 1.168 113 T CB -1.923 66.959 68.868 0.023 0.000 0.860 113 T HN 0.571 nan 8.240 nan 0.000 0.429 114 G N 0.198 109.004 108.800 0.010 0.000 2.807 114 G HA2 0.042 4.002 3.960 -0.000 0.000 0.207 114 G HA3 0.042 4.002 3.960 -0.000 0.000 0.207 114 G C 1.580 176.461 174.900 -0.032 0.000 1.151 114 G CA 0.841 45.923 45.100 -0.029 0.000 0.800 114 G HN 0.616 nan 8.290 nan 0.000 0.523 115 S N -0.838 114.889 115.700 0.046 0.000 2.362 115 S HA 0.062 4.532 4.470 -0.000 0.000 0.221 115 S C 1.109 175.777 174.600 0.114 0.000 1.032 115 S CA 0.219 58.518 58.200 0.165 0.000 0.973 115 S CB 0.010 63.396 63.200 0.310 0.000 0.849 115 S HN 0.001 nan 8.310 nan 0.000 0.465 116 V N 2.507 122.374 119.914 -0.079 0.000 2.465 116 V HA 0.399 4.519 4.120 -0.000 0.000 0.279 116 V C -1.065 174.868 176.094 -0.268 0.000 1.045 116 V CA -0.544 61.624 62.300 -0.219 0.000 0.938 116 V CB 0.568 32.111 31.823 -0.467 0.000 0.986 116 V HN 0.381 nan 8.190 nan 0.000 0.467 117 Y N 3.871 124.050 120.300 -0.202 0.000 2.409 117 Y HA 0.646 5.196 4.550 -0.000 0.000 0.339 117 Y C -0.411 175.293 175.900 -0.327 0.000 1.033 117 Y CA -1.219 56.818 58.100 -0.106 0.000 1.094 117 Y CB 1.577 40.037 38.460 -0.000 0.000 1.210 117 Y HN 0.491 nan 8.280 nan 0.000 0.456 118 F N 3.075 123.054 119.950 0.049 0.000 2.366 118 F HA 0.456 4.983 4.527 -0.000 0.000 0.366 118 F C -0.337 175.425 175.800 -0.064 0.000 1.096 118 F CA -1.264 56.773 58.000 0.061 0.000 1.060 118 F CB 0.746 39.768 39.000 0.037 0.000 1.282 118 F HN 0.101 nan 8.300 nan 0.000 0.450 119 K N 2.728 123.000 120.400 -0.213 0.000 2.213 119 K HA 0.311 4.631 4.320 -0.000 0.000 0.270 119 K C -0.151 176.151 176.600 -0.498 0.000 1.002 119 K CA -0.467 55.638 56.287 -0.304 0.000 0.868 119 K CB 1.193 33.458 32.500 -0.392 0.000 1.093 119 K HN 0.597 nan 8.250 nan 0.000 0.454 120 E N 3.238 123.212 120.200 -0.377 0.000 1.993 120 E HA 0.080 4.430 4.350 -0.000 0.000 0.271 120 E C -0.649 175.874 176.600 -0.128 0.000 1.008 120 E CA -0.598 55.536 56.400 -0.442 0.000 0.814 120 E CB 0.105 29.694 29.700 -0.185 0.000 1.098 120 E HN 0.388 nan 8.360 nan 0.000 0.407 121 Y N 0.158 120.391 120.300 -0.112 0.000 2.316 121 Y HA 0.222 4.772 4.550 -0.000 0.000 0.331 121 Y C 1.292 177.204 175.900 0.021 0.000 1.083 121 Y CA -0.778 57.346 58.100 0.041 0.000 1.206 121 Y CB 0.787 39.300 38.460 0.088 0.000 1.195 121 Y HN 0.249 nan 8.280 nan 0.000 0.497 122 T N -1.437 113.185 114.554 0.114 0.000 3.100 122 T HA 0.118 4.468 4.350 -0.000 0.000 0.253 122 T C -0.269 174.499 174.700 0.113 0.000 1.118 122 T CA 0.429 62.535 62.100 0.010 0.000 1.058 122 T CB -0.411 68.475 68.868 0.029 0.000 0.953 122 T HN 0.828 nan 8.240 nan 0.000 0.515 123 D N -0.518 120.080 120.400 0.329 0.000 2.609 123 D HA 0.281 4.921 4.640 -0.000 0.000 0.239 123 D C 0.671 177.226 176.300 0.425 0.000 1.229 123 D CA -1.095 53.099 54.000 0.324 0.000 0.808 123 D CB 0.611 41.519 40.800 0.179 0.000 1.448 123 D HN 0.073 nan 8.370 nan 0.000 0.433 124 I N 0.624 121.367 120.570 0.289 0.000 2.394 124 I HA -0.169 4.001 4.170 -0.000 0.000 0.251 124 I C 2.397 178.596 176.117 0.137 0.000 1.136 124 I CA 1.473 62.865 61.300 0.155 0.000 1.425 124 I CB -0.261 37.806 38.000 0.111 0.000 1.079 124 I HN 0.575 nan 8.210 nan 0.000 0.425 125 A N -0.195 122.697 122.820 0.119 0.000 1.872 125 A HA -0.196 4.124 4.320 -0.000 0.000 0.214 125 A C 2.500 180.124 177.584 0.066 0.000 1.187 125 A CA 2.021 54.100 52.037 0.070 0.000 0.614 125 A CB -0.707 18.329 19.000 0.059 0.000 0.826 125 A HN 0.360 nan 8.150 nan 0.000 0.442 126 S N -1.420 114.351 115.700 0.118 0.000 2.368 126 S HA -0.136 4.334 4.470 -0.000 0.000 0.224 126 S C 1.794 176.458 174.600 0.106 0.000 1.029 126 S CA 1.477 59.740 58.200 0.105 0.000 0.988 126 S CB -0.547 62.733 63.200 0.134 0.000 0.838 126 S HN 0.587 nan 8.310 nan 0.000 0.462 127 F N 3.176 123.135 119.950 0.014 0.000 2.126 127 F HA -0.137 4.390 4.527 -0.000 0.000 0.299 127 F C 2.503 178.229 175.800 -0.124 0.000 1.096 127 F CA 2.057 60.015 58.000 -0.070 0.000 1.255 127 F CB -0.988 37.821 39.000 -0.318 0.000 0.997 127 F HN 0.387 nan 8.300 nan 0.000 0.479 128 S N -0.431 115.134 115.700 -0.224 0.000 2.400 128 S HA -0.165 4.305 4.470 -0.000 0.000 0.232 128 S C 1.944 176.367 174.600 -0.295 0.000 1.025 128 S CA 1.524 59.535 58.200 -0.315 0.000 0.993 128 S CB -1.257 61.872 63.200 -0.118 0.000 0.808 128 S HN 0.238 nan 8.310 nan 0.000 0.478 129 V N 1.717 121.522 119.914 -0.181 0.000 2.535 129 V HA 0.072 4.192 4.120 -0.000 0.000 0.246 129 V C 1.427 177.445 176.094 -0.126 0.000 1.045 129 V CA 1.500 63.725 62.300 -0.125 0.000 1.058 129 V CB -0.481 31.307 31.823 -0.058 0.000 0.689 129 V HN 0.464 nan 8.190 nan 0.000 0.461 130 D N 1.264 121.588 120.400 -0.125 0.000 3.179 130 D HA 0.144 4.784 4.640 -0.000 0.000 0.267 130 D C -2.395 173.815 176.300 -0.151 0.000 1.348 130 D CA -1.770 52.178 54.000 -0.086 0.000 0.897 130 D CB 0.479 41.277 40.800 -0.004 0.000 1.062 130 D HN 0.325 nan 8.370 nan 0.000 0.494 131 P HA 0.246 nan 4.420 nan 0.000 0.258 131 P C -0.742 176.469 177.300 -0.148 0.000 1.647 131 P CA -0.274 62.653 63.100 -0.288 0.000 1.099 131 P CB 0.512 31.981 31.700 -0.386 0.000 1.604 132 Q N 3.241 123.000 119.800 -0.069 0.000 2.943 132 Q HA 0.274 4.614 4.340 -0.000 0.000 0.327 132 Q C 0.039 176.087 176.000 0.080 0.000 0.937 132 Q CA -0.662 55.143 55.803 0.004 0.000 0.914 132 Q CB 1.077 29.834 28.738 0.032 0.000 1.339 132 Q HN 0.482 nan 8.270 nan 0.000 0.417 133 L N 1.765 123.001 121.223 0.021 0.000 2.776 133 L HA -0.202 4.138 4.340 -0.000 0.000 0.283 133 L C 1.064 178.039 176.870 0.175 0.000 1.194 133 L CA 0.572 55.470 54.840 0.096 0.000 0.947 133 L CB -0.193 41.867 42.059 0.003 0.000 1.255 133 L HN 0.558 nan 8.230 nan 0.000 0.481 134 Y N 4.801 125.195 120.300 0.157 0.000 2.347 134 Y HA -0.004 4.546 4.550 0.000 0.000 0.294 134 Y C 1.507 177.383 175.900 -0.039 0.000 1.117 134 Y CA 0.109 58.224 58.100 0.025 0.000 1.184 134 Y CB 0.414 38.862 38.460 -0.020 0.000 1.047 134 Y HN 0.738 nan 8.280 nan 0.000 0.546 135 c N -0.176 118.406 118.600 -0.029 0.000 2.407 135 c HA 0.389 4.959 4.570 -0.000 0.000 0.366 135 c C 1.580 175.647 174.090 -0.037 0.000 1.213 135 c CA -0.747 55.507 56.329 -0.124 0.000 2.011 135 c CB 1.200 43.737 42.510 0.046 0.000 2.306 135 c HN 0.441 nan 8.230 nan 0.000 0.527 136 D N 0.161 120.545 120.400 -0.025 0.000 2.126 136 D HA -0.096 4.544 4.640 -0.000 0.000 0.190 136 D C -0.026 176.155 176.300 -0.199 0.000 1.001 136 D CA 2.137 56.084 54.000 -0.089 0.000 0.841 136 D CB -0.293 40.523 40.800 0.026 0.000 0.949 136 D HN 0.754 nan 8.370 nan 0.000 0.446 137 Y N 0.352 120.715 120.300 0.104 0.000 2.341 137 Y HA 0.358 4.908 4.550 -0.000 0.000 0.338 137 Y C 0.275 176.248 175.900 0.122 0.000 0.965 137 Y CA -0.779 57.389 58.100 0.112 0.000 1.108 137 Y CB 1.184 39.725 38.460 0.136 0.000 1.180 137 Y HN -0.237 nan 8.280 nan 0.000 0.458 138 N N 2.560 121.421 118.700 0.268 0.000 2.407 138 N HA 0.417 5.157 4.740 -0.000 0.000 0.277 138 N C -1.658 174.018 175.510 0.275 0.000 0.995 138 N CA -0.495 52.746 53.050 0.320 0.000 0.903 138 N CB 3.011 41.666 38.487 0.280 0.000 1.218 138 N HN 0.433 nan 8.380 nan 0.000 0.487 139 V N 2.848 122.942 119.914 0.301 0.000 2.407 139 V HA 0.396 4.516 4.120 -0.000 0.000 0.291 139 V C -0.832 175.445 176.094 0.305 0.000 1.018 139 V CA -0.581 61.862 62.300 0.237 0.000 0.842 139 V CB 1.460 33.387 31.823 0.174 0.000 0.996 139 V HN 0.351 nan 8.190 nan 0.000 0.426 140 V N 8.331 128.390 119.914 0.242 0.000 2.394 140 V HA 0.565 4.685 4.120 -0.000 0.000 0.282 140 V C -0.569 175.628 176.094 0.172 0.000 1.031 140 V CA -0.577 61.852 62.300 0.215 0.000 0.881 140 V CB 1.578 33.428 31.823 0.045 0.000 0.982 140 V HN 0.831 nan 8.190 nan 0.000 0.451 141 L N 8.166 129.536 121.223 0.246 0.000 2.265 141 L HA 0.540 4.880 4.340 -0.000 0.000 0.288 141 L C 0.154 177.220 176.870 0.327 0.000 1.058 141 L CA 0.554 55.559 54.840 0.274 0.000 0.809 141 L CB 1.131 43.384 42.059 0.323 0.000 1.179 141 L HN 0.597 nan 8.230 nan 0.000 0.429 142 M N 4.027 123.774 119.600 0.245 0.000 2.243 142 M HA 0.370 4.850 4.480 -0.000 0.000 0.324 142 M C -0.162 176.279 176.300 0.235 0.000 1.031 142 M CA -0.635 54.804 55.300 0.232 0.000 0.949 142 M CB 2.004 34.669 32.600 0.108 0.000 1.615 142 M HN 0.365 nan 8.290 nan 0.000 0.430 143 K N 2.884 123.445 120.400 0.269 0.000 2.183 143 K HA 0.240 4.560 4.320 -0.000 0.000 0.274 143 K C -1.193 175.492 176.600 0.142 0.000 1.009 143 K CA -0.383 56.006 56.287 0.170 0.000 0.888 143 K CB 1.178 33.795 32.500 0.196 0.000 1.078 143 K HN 0.749 nan 8.250 nan 0.000 0.459 144 Y N 4.733 124.984 120.300 -0.081 0.000 2.730 144 Y HA -0.029 4.521 4.550 -0.000 0.000 0.354 144 Y C -0.778 175.058 175.900 -0.106 0.000 1.139 144 Y CA -0.493 57.561 58.100 -0.075 0.000 1.516 144 Y CB 0.374 38.790 38.460 -0.074 0.000 1.204 144 Y HN 0.428 nan 8.280 nan 0.000 0.520 145 D N 5.977 126.665 120.400 0.481 0.000 2.414 145 D HA 0.239 4.879 4.640 -0.000 0.000 0.232 145 D C 0.609 177.097 176.300 0.315 0.000 1.070 145 D CA -0.088 54.099 54.000 0.311 0.000 0.839 145 D CB 1.934 42.818 40.800 0.139 0.000 1.079 145 D HN 0.765 nan 8.370 nan 0.000 0.521 146 A N 1.874 125.025 122.820 0.552 0.000 2.066 146 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 146 A C 1.885 179.516 177.584 0.079 0.000 1.157 146 A CA 1.141 53.354 52.037 0.293 0.000 0.670 146 A CB -0.103 19.197 19.000 0.500 0.000 0.804 146 A HN 0.466 nan 8.150 nan 0.000 0.453 147 T N 0.011 114.618 114.554 0.088 0.000 3.043 147 T HA 0.121 4.471 4.350 -0.000 0.000 0.263 147 T C 1.315 176.030 174.700 0.025 0.000 1.094 147 T CA 0.688 62.815 62.100 0.046 0.000 1.127 147 T CB -0.167 68.729 68.868 0.047 0.000 0.905 147 T HN 0.362 nan 8.240 nan 0.000 0.490 148 L N 1.217 122.457 121.223 0.028 0.000 2.611 148 L HA 0.191 4.531 4.340 -0.000 0.000 0.229 148 L C 2.538 179.404 176.870 -0.007 0.000 1.137 148 L CA 0.067 54.920 54.840 0.021 0.000 0.901 148 L CB -0.437 41.649 42.059 0.045 0.000 1.098 148 L HN 0.259 nan 8.230 nan 0.000 0.456 149 Q N 1.094 120.866 119.800 -0.046 0.000 2.065 149 Q HA -0.300 4.040 4.340 -0.000 0.000 0.213 149 Q C 2.181 178.153 176.000 -0.047 0.000 1.012 149 Q CA 2.224 57.975 55.803 -0.086 0.000 0.876 149 Q CB -0.161 28.505 28.738 -0.121 0.000 0.954 149 Q HN 0.474 nan 8.270 nan 0.000 0.413 150 L N 1.238 122.444 121.223 -0.028 0.000 2.201 150 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 150 L C 1.533 178.399 176.870 -0.007 0.000 1.105 150 L CA 1.742 56.573 54.840 -0.015 0.000 0.775 150 L CB -0.342 41.713 42.059 -0.007 0.000 0.913 150 L HN 0.187 nan 8.230 nan 0.000 0.440 151 D N -0.759 119.640 120.400 -0.002 0.000 2.144 151 D HA -0.198 4.442 4.640 -0.000 0.000 0.200 151 D C 2.216 178.521 176.300 0.008 0.000 0.978 151 D CA 1.597 55.601 54.000 0.006 0.000 0.833 151 D CB -0.134 40.677 40.800 0.019 0.000 0.961 151 D HN 0.403 nan 8.370 nan 0.000 0.470 152 M N 0.431 120.036 119.600 0.008 0.000 2.132 152 M HA -0.106 4.374 4.480 -0.000 0.000 0.263 152 M C 2.295 178.601 176.300 0.010 0.000 1.065 152 M CA 0.996 56.304 55.300 0.013 0.000 1.122 152 M CB -0.166 32.433 32.600 -0.001 0.000 1.365 152 M HN -0.111 nan 8.290 nan 0.000 0.411 153 S N 0.262 115.962 115.700 -0.001 0.000 2.356 153 S HA -0.108 4.362 4.470 -0.000 0.000 0.223 153 S C 1.778 176.388 174.600 0.017 0.000 1.032 153 S CA 1.073 59.276 58.200 0.006 0.000 1.005 153 S CB -0.317 62.883 63.200 -0.002 0.000 0.867 153 S HN 0.413 nan 8.310 nan 0.000 0.449 154 E N 1.052 121.254 120.200 0.003 0.000 2.106 154 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 154 E C 2.098 178.681 176.600 -0.028 0.000 0.984 154 E CA 0.554 56.947 56.400 -0.013 0.000 0.806 154 E CB -0.483 29.199 29.700 -0.029 0.000 0.750 154 E HN 0.345 nan 8.360 nan 0.000 0.458 155 L N 0.787 121.998 121.223 -0.020 0.000 2.109 155 L HA -0.022 4.318 4.340 -0.000 0.000 0.207 155 L C 2.182 179.057 176.870 0.009 0.000 1.086 155 L CA 1.672 56.494 54.840 -0.031 0.000 0.760 155 L CB -0.561 41.507 42.059 0.015 0.000 0.910 155 L HN 0.033 nan 8.230 nan 0.000 0.437 156 A N -0.773 122.072 122.820 0.041 0.000 1.877 156 A HA -0.271 4.049 4.320 -0.000 0.000 0.216 156 A C 2.110 179.746 177.584 0.086 0.000 1.186 156 A CA 1.793 53.867 52.037 0.062 0.000 0.620 156 A CB -1.045 17.986 19.000 0.052 0.000 0.822 156 A HN 0.509 nan 8.150 nan 0.000 0.443 157 D N -0.306 120.154 120.400 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 0.359 0.000 0.992 157 D CA 1.245 55.362 54.000 0.195 0.000 0.854 157 D CB -0.168 40.743 40.800 0.186 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 0.178 0.000 2.102 158 L HA 0.023 4.363 4.340 -0.000 0.000 0.202 158 L C 2.537 179.516 176.870 0.182 0.000 1.076 158 L CA 0.445 55.365 54.840 0.134 0.000 0.761 158 L CB -0.153 41.802 42.059 -0.174 0.000 0.921 158 L HN 0.056 nan 8.230 nan 0.000 0.444 159 I N -0.310 120.299 120.570 0.066 0.000 2.193 159 I HA -0.272 3.898 4.170 -0.000 0.000 0.240 159 I C 2.288 178.450 176.117 0.074 0.000 1.084 159 I CA 1.222 62.546 61.300 0.040 0.000 1.365 159 I CB -0.175 37.834 38.000 0.015 0.000 1.064 159 I HN 0.185 nan 8.210 nan 0.000 0.410 160 L N 0.291 121.564 121.223 0.082 0.000 2.353 160 L HA -0.144 4.196 4.340 -0.000 0.000 0.220 160 L C 0.424 177.314 176.870 0.034 0.000 1.133 160 L CA 1.035 55.910 54.840 0.059 0.000 0.798 160 L CB -0.703 41.389 42.059 0.056 0.000 0.922 160 L HN 0.353 nan 8.230 nan 0.000 0.445 161 N N -1.048 117.688 118.700 0.060 0.000 2.457 161 N HA 0.277 5.017 4.740 -0.000 0.000 0.290 161 N C -0.805 174.644 175.510 -0.102 0.000 1.232 161 N CA -0.739 52.261 53.050 -0.084 0.000 0.852 161 N CB 1.266 39.610 38.487 -0.238 0.000 1.313 161 N HN -0.006 nan 8.380 nan 0.000 0.522 162 E N 0.572 120.617 120.200 -0.258 0.000 2.146 162 E HA 0.202 4.552 4.350 -0.000 0.000 0.282 162 E C -1.238 175.176 176.600 -0.309 0.000 0.989 162 E CA -0.173 56.124 56.400 -0.173 0.000 0.799 162 E CB 1.119 30.740 29.700 -0.132 0.000 1.088 162 E HN 0.323 nan 8.360 nan 0.000 0.397 163 W N 2.893 124.171 121.300 -0.037 0.000 2.706 163 W HA 0.495 5.155 4.660 0.000 0.000 0.346 163 W C -0.846 175.653 176.519 -0.033 0.000 1.071 163 W CA -0.816 56.508 57.345 -0.034 0.000 1.206 163 W CB 1.277 30.714 29.460 -0.038 0.000 1.413 163 W HN 0.314 nan 8.180 nan 0.000 0.542 164 L N 3.433 124.807 121.223 0.252 0.000 2.406 164 L HA 0.706 5.046 4.340 -0.000 0.000 0.272 164 L C -1.097 175.865 176.870 0.153 0.000 0.980 164 L CA -0.354 54.564 54.840 0.130 0.000 0.831 164 L CB 0.759 42.851 42.059 0.055 0.000 1.253 164 L HN 0.531 nan 8.230 nan 0.000 0.406 165 c N 2.922 121.575 118.600 0.089 0.000 2.889 165 c HA 0.738 5.308 4.570 -0.000 0.000 0.307 165 c C -0.522 173.571 174.090 0.006 0.000 1.251 165 c CA -1.002 55.355 56.329 0.047 0.000 1.593 165 c CB 2.100 44.618 42.510 0.013 0.000 2.104 165 c HN 0.821 nan 8.230 nan 0.000 0.476 166 N N 1.184 119.873 118.700 -0.018 0.000 2.405 166 N HA 0.631 5.371 4.740 -0.000 0.000 0.285 166 N C -3.091 172.376 175.510 -0.072 0.000 1.262 166 N CA -0.869 52.156 53.050 -0.041 0.000 0.773 166 N CB 2.075 40.536 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 -0.986 176.240 177.300 -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 -0.062 0.000 1.013 168 M N 1.579 121.084 119.600 -0.158 0.000 2.383 168 M HA 0.278 4.758 4.480 -0.000 0.000 0.325 168 M C -0.047 176.239 176.300 -0.025 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 -0.514 0.000 1.672 168 M HN 0.218 nan 8.290 nan 0.000 0.438 169 D N 3.592 124.047 120.400 0.092 0.000 2.485 169 D HA 0.301 4.941 4.640 -0.000 0.000 0.229 169 D C 0.810 177.235 176.300 0.208 0.000 1.101 169 D CA -0.132 53.950 54.000 0.137 0.000 0.906 169 D CB 0.609 41.507 40.800 0.164 0.000 1.019 169 D HN 0.623 nan 8.370 nan 0.000 0.516 170 I N 1.415 122.088 120.570 0.171 0.000 2.315 170 I HA -0.297 3.873 4.170 -0.000 0.000 0.251 170 I C 2.062 178.206 176.117 0.044 0.000 1.125 170 I CA 0.934 62.307 61.300 0.121 0.000 1.392 170 I CB -0.080 37.962 38.000 0.071 0.000 1.065 170 I HN 0.307 nan 8.210 nan 0.000 0.424 171 T N 1.221 115.802 114.554 0.044 0.000 2.614 171 T HA -0.081 4.269 4.350 -0.000 0.000 0.263 171 T C 1.703 176.386 174.700 -0.028 0.000 1.055 171 T CA 1.102 63.206 62.100 0.006 0.000 1.162 171 T CB -0.102 68.772 68.868 0.010 0.000 0.863 171 T HN 0.109 nan 8.240 nan 0.000 0.414 172 L N -0.914 120.297 121.223 -0.021 0.000 2.509 172 L HA 0.319 4.659 4.340 -0.000 0.000 0.222 172 L C -0.423 176.128 176.870 -0.533 0.000 1.123 172 L CA 0.816 55.500 54.840 -0.259 0.000 0.856 172 L CB -0.994 40.934 42.059 -0.218 0.000 0.985 172 L HN 0.344 nan 8.230 nan 0.000 0.456 173 Y N -0.894 119.432 120.300 0.043 0.000 2.399 173 Y HA 0.334 4.884 4.550 -0.000 0.000 0.327 173 Y C -0.285 175.587 175.900 -0.048 0.000 1.111 173 Y CA -1.719 56.389 58.100 0.012 0.000 1.047 173 Y CB 1.070 39.531 38.460 0.002 0.000 1.259 173 Y HN 0.049 nan 8.280 nan 0.000 0.434 174 Y N 2.325 122.623 120.300 -0.003 0.000 2.327 174 Y HA 0.701 5.251 4.550 -0.000 0.000 0.336 174 Y C -0.921 174.902 175.900 -0.129 0.000 1.035 174 Y CA -1.536 56.444 58.100 -0.201 0.000 1.165 174 Y CB 0.265 38.662 38.460 -0.104 0.000 1.181 174 Y HN 0.499 nan 8.280 nan 0.000 0.494 175 Y N 1.049 121.387 120.300 0.062 0.000 2.654 175 Y HA 0.742 5.292 4.550 -0.000 0.000 0.328 175 Y C -0.539 175.480 175.900 0.199 0.000 1.174 175 Y CA -1.643 56.477 58.100 0.035 0.000 1.293 175 Y CB 0.789 39.244 38.460 -0.009 0.000 1.464 175 Y HN 0.664 nan 8.280 nan 0.000 0.559 176 Q N -0.665 119.387 119.800 0.419 0.000 2.353 176 Q HA 0.466 4.806 4.340 -0.000 0.000 0.275 176 Q C -1.934 174.183 176.000 0.195 0.000 1.029 176 Q CA -1.067 54.859 55.803 0.204 0.000 0.848 176 Q CB 2.267 31.033 28.738 0.047 0.000 1.390 176 Q HN 0.727 nan 8.270 nan 0.000 0.401 177 Q N 0.845 120.637 119.800 -0.012 0.000 2.230 177 Q HA 0.356 4.696 4.340 -0.000 0.000 0.248 177 Q C -0.077 175.896 176.000 -0.045 0.000 0.915 177 Q CA -0.072 55.688 55.803 -0.072 0.000 0.900 177 Q CB 1.677 30.233 28.738 -0.303 0.000 1.229 177 Q HN 0.829 nan 8.270 nan 0.000 0.439 178 T N -0.300 114.241 114.554 -0.021 0.000 3.004 178 T HA 0.007 4.357 4.350 -0.000 0.000 0.243 178 T C 0.068 174.751 174.700 -0.028 0.000 1.020 178 T CA 0.654 62.744 62.100 -0.017 0.000 1.145 178 T CB 0.188 69.055 68.868 -0.002 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 -0.031 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 -0.041 0.000 1.102 179 D CA -0.574 53.406 54.000 -0.033 0.000 1.108 179 D CB 1.138 41.921 40.800 -0.028 0.000 1.444 179 D HN 0.265 nan 8.370 nan 0.000 0.568 180 E N -0.602 119.576 120.200 -0.038 0.000 2.510 180 E HA -0.046 4.304 4.350 -0.000 0.000 0.202 180 E C 0.619 177.196 176.600 -0.038 0.000 1.072 180 E CA 0.666 57.043 56.400 -0.038 0.000 0.883 180 E CB -0.160 29.519 29.700 -0.035 0.000 0.818 180 E HN 0.433 nan 8.360 nan 0.000 0.548 181 A N 0.701 123.498 122.820 -0.039 0.000 2.469 181 A HA 0.155 4.475 4.320 -0.000 0.000 0.245 181 A C 0.314 177.901 177.584 0.005 0.000 1.221 181 A CA -0.460 51.551 52.037 -0.043 0.000 0.946 181 A CB 0.265 19.220 19.000 -0.075 0.000 1.049 181 A HN 0.131 nan 8.150 nan 0.000 0.529 182 N N 1.567 120.269 118.700 0.004 0.000 2.457 182 N HA 0.317 5.057 4.740 -0.000 0.000 0.250 182 N C -0.986 174.517 175.510 -0.013 0.000 0.982 182 N CA 0.089 53.156 53.050 0.029 0.000 0.941 182 N CB 0.495 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 1.947 122.400 120.400 0.088 0.000 2.395 183 K HA 0.418 4.738 4.320 -0.000 0.000 0.247 183 K C -0.833 175.832 176.600 0.109 0.000 0.973 183 K CA -0.512 55.780 56.287 0.009 0.000 0.828 183 K CB 1.587 34.176 32.500 0.149 0.000 1.272 183 K HN 0.417 nan 8.250 nan 0.000 0.439 184 W N 2.824 124.119 121.300 -0.007 0.000 2.288 184 W HA 0.428 5.088 4.660 -0.000 0.000 0.325 184 W C -0.013 176.440 176.519 -0.110 0.000 1.019 184 W CA -0.958 56.350 57.345 -0.062 0.000 1.403 184 W CB -0.313 29.137 29.460 -0.017 0.000 1.226 184 W HN 0.282 nan 8.180 nan 0.000 0.391 185 I N 4.357 124.934 120.570 0.011 0.000 2.297 185 I HA 0.146 4.316 4.170 -0.000 0.000 0.291 185 I C 0.427 176.483 176.117 -0.102 0.000 1.033 185 I CA -0.095 61.120 61.300 -0.142 0.000 1.253 185 I CB 0.434 38.196 38.000 -0.396 0.000 1.396 185 I HN 0.130 nan 8.210 nan 0.000 0.476 186 S N 7.842 123.506 115.700 -0.060 0.000 2.532 186 S HA 0.907 5.377 4.470 -0.000 0.000 0.301 186 S C -0.457 174.104 174.600 -0.066 0.000 1.083 186 S CA -0.868 57.301 58.200 -0.052 0.000 1.025 186 S CB 2.399 65.596 63.200 -0.005 0.000 1.056 186 S HN 0.712 nan 8.310 nan 0.000 0.494 187 M N 0.681 120.241 119.600 -0.067 0.000 2.490 187 M HA 0.785 5.265 4.480 -0.000 0.000 0.286 187 M C -0.699 175.571 176.300 -0.050 0.000 1.185 187 M CA -0.318 54.943 55.300 -0.066 0.000 0.912 187 M CB 1.492 34.033 32.600 -0.098 0.000 1.744 187 M HN 1.132 nan 8.290 nan 0.000 0.494 188 G N 1.139 109.916 108.800 -0.038 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 -0.382 174.509 174.900 -0.015 0.000 1.271 188 G CA 0.028 45.111 45.100 -0.027 0.000 0.893 188 G HN 0.748 nan 8.290 nan 0.000 0.485 189 S N -0.637 115.058 115.700 -0.009 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 0.001 0.000 1.037 189 S CA 2.002 60.201 58.200 -0.002 0.000 1.060 189 S CB -0.318 62.881 63.200 -0.001 0.000 0.974 189 S HN 1.418 nan 8.310 nan 0.000 0.427 190 S N -0.527 115.173 115.700 -0.001 0.000 2.721 190 S HA 0.377 4.847 4.470 -0.000 0.000 0.264 190 S C -1.044 173.556 174.600 0.001 0.000 1.161 190 S CA -0.667 57.534 58.200 0.002 0.000 1.113 190 S CB 0.851 64.052 63.200 0.003 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 0.002 0.000 2.256 191 c HA 0.685 5.255 4.570 -0.000 0.000 0.333 191 c C 0.280 174.379 174.090 0.016 0.000 1.183 191 c CA 0.018 56.350 56.329 0.006 0.000 1.692 191 c CB -0.975 41.537 42.510 0.003 0.000 2.274 191 c HN 0.866 nan 8.230 nan 0.000 0.509 192 T N 7.017 121.581 114.554 0.017 0.000 2.864 192 T HA 0.453 4.803 4.350 -0.000 0.000 0.310 192 T C -0.369 174.352 174.700 0.035 0.000 1.040 192 T CA -0.059 62.055 62.100 0.024 0.000 0.977 192 T CB 0.328 69.203 68.868 0.012 0.000 0.976 192 T HN 0.497 nan 8.240 nan 0.000 0.459 193 I N 3.453 124.060 120.570 0.061 0.000 2.339 193 I HA 0.403 4.573 4.170 -0.000 0.000 0.290 193 I C 0.197 176.385 176.117 0.118 0.000 0.994 193 I CA -0.792 60.565 61.300 0.094 0.000 1.191 193 I CB 1.268 39.348 38.000 0.134 0.000 1.343 193 I HN 0.276 nan 8.210 nan 0.000 0.458 194 K N 5.396 125.876 120.400 0.134 0.000 2.221 194 K HA 0.763 5.083 4.320 -0.000 0.000 0.258 194 K C -1.079 175.715 176.600 0.323 0.000 0.944 194 K CA -0.765 55.642 56.287 0.200 0.000 0.823 194 K CB 3.026 35.627 32.500 0.169 0.000 1.113 194 K HN 0.268 nan 8.250 nan 0.000 0.431 195 V N 1.324 121.398 119.914 0.267 0.000 2.914 195 V HA 0.392 4.512 4.120 -0.000 0.000 0.314 195 V C -1.105 174.875 176.094 -0.190 0.000 1.084 195 V CA -0.812 61.580 62.300 0.153 0.000 0.963 195 V CB 1.993 33.895 31.823 0.131 0.000 1.025 195 V HN 0.984 nan 8.190 nan 0.000 0.432 196 c N 6.548 124.900 118.600 -0.412 0.000 2.660 196 c HA 0.552 5.122 4.570 -0.000 0.000 0.336 196 c C -2.759 171.088 174.090 -0.405 0.000 1.058 196 c CA -1.869 54.048 56.329 -0.687 0.000 1.368 196 c CB 1.120 42.748 42.510 -1.469 0.000 1.884 196 c HN 0.735 nan 8.230 nan 0.000 0.454 197 P HA 0.187 nan 4.420 nan 0.000 0.267 197 P C -0.960 176.298 177.300 -0.069 0.000 1.205 197 P CA 0.533 63.513 63.100 -0.200 0.000 0.765 197 P CB 0.719 32.278 31.700 -0.236 0.000 0.828 198 L N 3.525 124.785 121.223 0.062 0.000 2.317 198 L HA 0.391 4.731 4.340 -0.000 0.000 0.281 198 L C 1.342 178.223 176.870 0.019 0.000 1.024 198 L CA -0.947 53.867 54.840 -0.043 0.000 0.810 198 L CB 1.119 43.076 42.059 -0.169 0.000 1.240 198 L HN 0.437 nan 8.230 nan 0.000 0.427 199 N N -0.111 118.578 118.700 -0.018 0.000 2.364 199 N HA 0.040 4.780 4.740 -0.000 0.000 0.264 199 N C 0.573 176.097 175.510 0.024 0.000 1.263 199 N CA -0.164 52.891 53.050 0.008 0.000 0.959 199 N CB 0.659 39.140 38.487 -0.009 0.000 1.204 199 N HN 0.645 nan 8.380 nan 0.000 0.550 200 T N -2.584 111.990 114.554 0.034 0.000 3.541 200 T HA -0.005 4.345 4.350 -0.000 0.000 0.255 200 T C 0.545 175.268 174.700 0.039 0.000 1.158 200 T CA 0.537 62.666 62.100 0.049 0.000 1.000 200 T CB -0.274 68.619 68.868 0.041 0.000 1.008 200 T HN 0.461 nan 8.240 nan 0.000 0.568 201 Q N -0.172 119.637 119.800 0.014 0.000 2.157 201 Q HA 0.168 4.508 4.340 -0.000 0.000 0.235 201 Q C 0.452 176.436 176.000 -0.027 0.000 0.803 201 Q CA 0.279 56.083 55.803 0.002 0.000 0.967 201 Q CB 0.753 29.485 28.738 -0.011 0.000 1.150 201 Q HN 0.675 nan 8.270 nan 0.000 0.482 202 T N 0.490 115.000 114.554 -0.074 0.000 4.897 202 T HA -0.135 4.215 4.350 -0.000 0.000 0.293 202 T C -0.366 174.209 174.700 -0.208 0.000 1.495 202 T CA 0.235 62.200 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 1.120 122.259 121.223 -0.140 0.000 2.331 203 L HA 0.778 5.118 4.340 -0.000 0.000 0.275 203 L C 1.241 178.033 176.870 -0.130 0.000 1.022 203 L CA -0.072 54.699 54.840 -0.115 0.000 0.812 203 L CB 0.865 42.882 42.059 -0.070 0.000 1.257 203 L HN 0.305 nan 8.230 nan 0.000 0.435 204 G N 1.703 110.424 108.800 -0.132 0.000 2.636 204 G HA2 0.367 4.327 3.960 -0.000 0.000 0.246 204 G HA3 0.367 4.327 3.960 -0.000 0.000 0.246 204 G C -0.567 174.263 174.900 -0.116 0.000 1.216 204 G CA -0.155 44.852 45.100 -0.156 0.000 0.854 204 G HN 0.635 nan 8.290 nan 0.000 0.572 205 I N 0.799 121.292 120.570 -0.128 0.000 2.563 205 I HA 0.478 4.648 4.170 -0.000 0.000 0.276 205 I C 0.823 176.878 176.117 -0.104 0.000 1.074 205 I CA 0.446 61.692 61.300 -0.091 0.000 1.124 205 I CB 0.458 38.418 38.000 -0.066 0.000 1.225 205 I HN 0.993 nan 8.210 nan 0.000 0.482 206 G N 4.787 113.536 108.800 -0.086 0.000 2.141 206 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.231 206 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.231 206 G C -0.094 174.748 174.900 -0.097 0.000 0.984 206 G CA -0.038 45.015 45.100 -0.078 0.000 0.660 206 G HN 1.012 nan 8.290 nan 0.000 0.525 207 c N -1.785 116.743 118.600 -0.121 0.000 3.312 207 c HA 0.779 5.349 4.570 -0.000 0.000 0.332 207 c C -0.471 173.554 174.090 -0.108 0.000 1.340 207 c CA -1.693 54.554 56.329 -0.138 0.000 1.265 207 c CB 1.192 43.512 42.510 -0.317 0.000 1.563 207 c HN 0.527 nan 8.230 nan 0.000 0.471 208 L N 2.278 123.481 121.223 -0.034 0.000 2.276 208 L HA 0.425 4.765 4.340 -0.000 0.000 0.286 208 L C 1.672 178.586 176.870 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 -2.748 111.807 114.554 0.003 0.000 3.093 209 T HA -0.156 4.194 4.350 -0.000 0.000 0.270 209 T C 1.297 176.085 174.700 0.147 0.000 1.170 209 T CA 1.586 63.726 62.100 0.068 0.000 1.072 209 T CB -0.407 68.432 68.868 -0.049 0.000 0.863 209 T HN 0.646 nan 8.240 nan 0.000 0.562 210 T N 0.524 115.144 114.554 0.111 0.000 3.033 210 T HA 0.111 4.461 4.350 -0.000 0.000 0.248 210 T C 0.359 175.091 174.700 0.053 0.000 1.040 210 T CA 0.245 62.382 62.100 0.062 0.000 1.133 210 T CB 0.063 68.947 68.868 0.026 0.000 0.895 210 T HN 0.369 nan 8.240 nan 0.000 0.465 211 D N 1.899 122.357 120.400 0.096 0.000 2.453 211 D HA 0.216 4.856 4.640 -0.000 0.000 0.238 211 D C 1.053 177.396 176.300 0.071 0.000 1.088 211 D CA -0.253 53.772 54.000 0.042 0.000 0.854 211 D CB 1.462 42.284 40.800 0.036 0.000 1.076 211 D HN 0.149 nan 8.370 nan 0.000 0.533 212 T N 0.638 115.065 114.554 -0.212 0.000 3.139 212 T HA -0.019 4.331 4.350 -0.000 0.000 0.267 212 T C 1.493 176.124 174.700 -0.115 0.000 1.164 212 T CA 0.634 62.388 62.100 -0.577 0.000 1.075 212 T CB -0.008 68.398 68.868 -0.770 0.000 0.904 212 T HN 0.289 nan 8.240 nan 0.000 0.540 213 A N 1.727 124.548 122.820 0.002 0.000 2.208 213 A HA 0.159 4.479 4.320 -0.000 0.000 0.209 213 A C 2.382 180.025 177.584 0.099 0.000 1.161 213 A CA 0.988 53.045 52.037 0.033 0.000 0.782 213 A CB -0.634 18.373 19.000 0.012 0.000 0.816 213 A HN 0.676 nan 8.150 nan 0.000 0.477 214 T N -4.059 110.611 114.554 0.195 0.000 3.054 214 T HA 0.363 4.713 4.350 -0.000 0.000 0.255 214 T C 0.307 175.130 174.700 0.204 0.000 1.035 214 T CA -0.459 61.739 62.100 0.163 0.000 0.941 214 T CB -0.416 68.520 68.868 0.114 0.000 1.026 214 T HN 0.010 nan 8.240 nan 0.000 0.533 215 F N 2.949 122.884 119.950 -0.025 0.000 2.472 215 F HA 0.433 4.960 4.527 -0.000 0.000 0.312 215 F C 0.856 176.643 175.800 -0.022 0.000 1.256 215 F CA -0.987 56.996 58.000 -0.027 0.000 1.275 215 F CB 0.386 39.373 39.000 -0.022 0.000 1.228 215 F HN 0.062 nan 8.300 nan 0.000 0.567 216 E N 0.721 120.986 120.200 0.109 0.000 2.129 216 E HA 0.154 4.504 4.350 -0.000 0.000 0.268 216 E C -0.885 175.771 176.600 0.094 0.000 0.900 216 E CA -0.563 55.871 56.400 0.056 0.000 0.755 216 E CB 1.238 30.927 29.700 -0.018 0.000 1.117 216 E HN 0.498 nan 8.360 nan 0.000 0.410 217 E N 1.930 122.179 120.200 0.083 0.000 2.290 217 E HA 0.139 4.489 4.350 -0.000 0.000 0.277 217 E C 0.531 177.171 176.600 0.066 0.000 1.035 217 E CA -0.190 56.258 56.400 0.079 0.000 0.873 217 E CB 0.663 30.398 29.700 0.059 0.000 1.029 217 E HN 0.357 nan 8.360 nan 0.000 0.419 218 V N 1.353 121.315 119.914 0.081 0.000 3.253 218 V HA 0.686 4.806 4.120 -0.000 0.000 0.320 218 V C -0.109 176.026 176.094 0.069 0.000 1.442 218 V CA 0.209 62.554 62.300 0.074 0.000 1.097 218 V CB 0.248 32.130 31.823 0.098 0.000 1.008 218 V HN 0.526 nan 8.190 nan 0.000 0.463 219 A N -0.299 122.559 122.820 0.063 0.000 2.521 219 A HA 0.637 4.957 4.320 -0.000 0.000 0.298 219 A C -0.376 177.232 177.584 0.041 0.000 1.044 219 A CA -0.015 52.053 52.037 0.051 0.000 0.911 219 A CB 0.792 19.828 19.000 0.061 0.000 1.376 219 A HN 0.228 nan 8.150 nan 0.000 0.392 220 T N 2.293 116.865 114.554 0.030 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 0.019 0.000 1.239 220 T CA 0.738 62.852 62.100 0.024 0.000 1.071 220 T CB 0.641 69.522 68.868 0.021 0.000 1.089 220 T HN 2.358 nan 8.240 nan 0.000 0.527 221 A N 2.595 125.425 122.820 0.017 0.000 2.648 221 A HA -0.119 4.201 4.320 -0.000 0.000 0.297 221 A C 0.382 177.974 177.584 0.013 0.000 1.467 221 A CA 0.343 52.388 52.037 0.013 0.000 0.731 221 A CB -1.355 17.652 19.000 0.012 0.000 1.085 221 A HN 0.603 nan 8.150 nan 0.000 0.437 222 E N -0.302 119.905 120.200 0.012 0.000 2.254 222 E HA 0.426 4.776 4.350 -0.000 0.000 0.261 222 E C 0.847 177.448 176.600 0.002 0.000 1.051 222 E CA -0.675 55.730 56.400 0.009 0.000 0.902 222 E CB 0.704 30.409 29.700 0.009 0.000 1.168 222 E HN 0.470 nan 8.360 nan 0.000 0.423 223 K N -0.198 120.201 120.400 -0.001 0.000 2.352 223 K HA 0.165 4.485 4.320 -0.000 0.000 0.194 223 K C -0.075 176.506 176.600 -0.031 0.000 1.038 223 K CA 0.078 56.360 56.287 -0.009 0.000 1.023 223 K CB 0.453 32.956 32.500 0.005 0.000 0.840 223 K HN 0.145 nan 8.250 nan 0.000 0.519 224 L N 0.217 121.419 121.223 -0.035 0.000 2.588 224 L HA 0.349 4.689 4.340 -0.000 0.000 0.263 224 L C -1.999 174.843 176.870 -0.047 0.000 0.935 224 L CA -0.589 54.214 54.840 -0.062 0.000 0.891 224 L CB 2.268 44.277 42.059 -0.083 0.000 1.318 224 L HN -0.327 nan 8.230 nan 0.000 0.409 225 V N 6.308 126.191 119.914 -0.052 0.000 2.668 225 V HA 0.498 4.618 4.120 -0.000 0.000 0.304 225 V C -0.493 175.580 176.094 -0.035 0.000 1.071 225 V CA -0.331 61.954 62.300 -0.025 0.000 0.894 225 V CB 2.092 33.922 31.823 0.012 0.000 1.008 225 V HN 0.614 nan 8.190 nan 0.000 0.425 226 I N 4.293 124.843 120.570 -0.033 0.000 2.347 226 I HA 0.320 4.490 4.170 -0.000 0.000 0.283 226 I C 0.306 176.435 176.117 0.019 0.000 1.058 226 I CA -0.089 61.188 61.300 -0.038 0.000 1.202 226 I CB 1.501 39.463 38.000 -0.063 0.000 1.386 226 I HN 0.573 nan 8.210 nan 0.000 0.475 227 T N 3.478 118.075 114.554 0.073 0.000 2.889 227 T HA 0.204 4.554 4.350 -0.000 0.000 0.291 227 T C -0.320 174.350 174.700 -0.050 0.000 0.995 227 T CA -0.515 61.636 62.100 0.086 0.000 1.092 227 T CB 1.589 70.614 68.868 0.261 0.000 0.954 227 T HN 0.460 nan 8.240 nan 0.000 0.506 228 D N 2.011 122.362 120.400 -0.082 0.000 2.757 228 D HA 0.463 5.103 4.640 -0.000 0.000 0.249 228 D C -0.956 175.250 176.300 -0.157 0.000 1.168 228 D CA -0.450 53.449 54.000 -0.169 0.000 0.870 228 D CB 1.914 42.664 40.800 -0.083 0.000 1.411 228 D HN 0.314 nan 8.370 nan 0.000 0.525 229 V N 1.634 121.392 119.914 -0.260 0.000 3.046 229 V HA 0.374 4.494 4.120 -0.000 0.000 0.316 229 V C 0.513 176.572 176.094 -0.058 0.000 1.104 229 V CA -1.112 61.139 62.300 -0.082 0.000 1.006 229 V CB 1.773 33.638 31.823 0.069 0.000 1.058 229 V HN 0.400 nan 8.190 nan 0.000 0.440 230 V N 2.341 122.286 119.914 0.051 0.000 2.506 230 V HA -0.036 4.084 4.120 -0.000 0.000 0.296 230 V C 0.520 176.602 176.094 -0.021 0.000 1.004 230 V CA 0.403 62.717 62.300 0.023 0.000 1.150 230 V CB -0.646 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 4.640 125.010 120.400 -0.051 0.000 2.525 231 D HA 0.192 4.832 4.640 -0.000 0.000 0.235 231 D C 1.161 177.438 176.300 -0.037 0.000 1.137 231 D CA 1.622 55.584 54.000 -0.064 0.000 0.868 231 D CB 1.011 41.780 40.800 -0.051 0.000 1.180 231 D HN 1.030 nan 8.370 nan 0.000 0.465 232 G N 1.095 109.869 108.800 -0.043 0.000 2.212 232 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.255 232 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.255 232 G C -0.203 174.697 174.900 -0.000 0.000 1.062 232 G CA -0.000 45.091 45.100 -0.015 0.000 0.815 232 G HN 0.462 nan 8.290 nan 0.000 0.497 233 V N 0.287 120.179 119.914 -0.037 0.000 2.733 233 V HA 0.448 4.568 4.120 -0.000 0.000 0.306 233 V C -0.127 175.920 176.094 -0.079 0.000 1.084 233 V CA -1.601 60.706 62.300 0.013 0.000 0.905 233 V CB 1.925 33.831 31.823 0.138 0.000 1.010 233 V HN 0.321 nan 8.190 nan 0.000 0.424 234 N N 2.351 121.139 118.700 0.146 0.000 2.530 234 N HA 0.440 5.180 4.740 -0.000 0.000 0.277 234 N C -0.715 175.077 175.510 0.470 0.000 1.168 234 N CA -0.087 53.142 53.050 0.300 0.000 0.979 234 N CB 0.783 39.689 38.487 0.698 0.000 1.141 234 N HN 0.770 nan 8.380 nan 0.000 0.459 235 H N -0.121 119.165 119.070 0.361 0.000 2.759 235 H HA 0.203 4.759 4.556 -0.000 0.000 0.354 235 H C -0.453 174.910 175.328 0.058 0.000 1.074 235 H CA -0.812 55.346 56.048 0.184 0.000 1.226 235 H CB 2.460 32.399 29.762 0.295 0.000 1.648 235 H HN 0.220 nan 8.280 nan 0.000 0.529 236 K N 3.133 123.574 120.400 0.068 0.000 2.297 236 K HA 0.186 4.506 4.320 -0.000 0.000 0.286 236 K C -0.967 175.697 176.600 0.106 0.000 1.053 236 K CA -0.577 55.737 56.287 0.046 0.000 0.940 236 K CB 0.774 33.316 32.500 0.071 0.000 1.019 236 K HN 0.303 nan 8.250 nan 0.000 0.475 237 L N 3.422 124.621 121.223 -0.039 0.000 2.334 237 L HA 0.318 4.658 4.340 -0.000 0.000 0.275 237 L C -0.980 175.939 176.870 0.081 0.000 1.036 237 L CA 0.033 54.883 54.840 0.017 0.000 0.807 237 L CB 1.650 43.589 42.059 -0.200 0.000 1.231 237 L HN 0.630 nan 8.230 nan 0.000 0.438 238 D N 3.149 123.611 120.400 0.104 0.000 2.378 238 D HA 0.414 5.054 4.640 -0.000 0.000 0.265 238 D C -1.198 175.099 176.300 -0.004 0.000 1.229 238 D CA -0.231 53.754 54.000 -0.025 0.000 0.914 238 D CB 0.840 41.502 40.800 -0.231 0.000 1.140 238 D HN 0.247 nan 8.370 nan 0.000 0.516 239 V N 1.474 121.391 119.914 0.005 0.000 3.109 239 V HA 0.471 4.591 4.120 -0.000 0.000 0.317 239 V C 1.216 177.303 176.094 -0.012 0.000 1.074 239 V CA -0.710 61.597 62.300 0.011 0.000 1.033 239 V CB 1.716 33.550 31.823 0.020 0.000 1.111 239 V HN 0.652 nan 8.190 nan 0.000 0.458 240 T N -2.450 112.098 114.554 -0.009 0.000 3.540 240 T HA 0.063 4.413 4.350 -0.000 0.000 0.269 240 T C 1.269 175.960 174.700 -0.014 0.000 1.481 240 T CA 0.165 62.255 62.100 -0.017 0.000 1.224 240 T CB -0.578 68.281 68.868 -0.014 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 2.137 176.828 174.700 -0.014 0.000 1.104 241 T CA 1.167 63.259 62.100 -0.013 0.000 1.118 241 T CB -0.635 68.226 68.868 -0.011 0.000 0.831 241 T HN 0.656 nan 8.240 nan 0.000 0.529 242 A N 2.013 124.825 122.820 -0.014 0.000 1.858 242 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 242 A C 2.703 180.280 177.584 -0.012 0.000 1.190 242 A CA 2.349 54.379 52.037 -0.013 0.000 0.617 242 A CB -1.235 17.757 19.000 -0.014 0.000 0.827 242 A HN 0.740 nan 8.150 nan 0.000 0.443 243 T N -5.196 109.351 114.554 -0.011 0.000 3.040 243 T HA 0.292 4.642 4.350 -0.000 0.000 0.250 243 T C 0.318 175.011 174.700 -0.012 0.000 1.058 243 T CA 0.271 62.365 62.100 -0.010 0.000 0.988 243 T CB -0.620 68.244 68.868 -0.007 0.000 0.993 243 T HN 0.322 nan 8.240 nan 0.000 0.519 244 c N 0.896 119.488 118.600 -0.014 0.000 2.667 244 c HA 0.814 5.384 4.570 -0.000 0.000 0.323 244 c C -0.077 173.999 174.090 -0.023 0.000 1.214 244 c CA -0.489 55.830 56.329 -0.017 0.000 1.721 244 c CB 1.898 44.402 42.510 -0.010 0.000 2.275 244 c HN 0.454 nan 8.230 nan 0.000 0.491 245 T N 2.272 116.806 114.554 -0.032 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 -0.042 0.000 0.975 245 T CB 0.903 69.743 68.868 -0.046 0.000 0.981 245 T HN 0.582 nan 8.240 nan 0.000 0.439 246 I N 4.907 125.439 120.570 -0.064 0.000 2.433 246 I HA 0.668 4.838 4.170 -0.000 0.000 0.292 246 I C -0.645 175.383 176.117 -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 -0.080 0.000 1.289 246 I HN 0.632 nan 8.210 nan 0.000 0.438 247 R N 4.929 125.345 120.500 -0.141 0.000 2.750 247 R HA 0.382 4.722 4.340 -0.000 0.000 0.281 247 R C -1.149 175.079 176.300 -0.121 0.000 0.972 247 R CA -0.887 55.124 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 2.273 120.894 118.700 -0.132 0.000 2.439 248 N HA 0.170 4.910 4.740 -0.000 0.000 0.243 248 N C -1.015 174.541 175.510 0.076 0.000 1.088 248 N CA -0.478 52.574 53.050 0.004 0.000 0.940 248 N CB 0.604 39.045 38.487 -0.077 0.000 1.180 248 N HN 0.494 nan 8.380 nan 0.000 0.505 249 c N 3.085 121.774 118.600 0.149 0.000 2.376 249 c HA 0.469 5.039 4.570 -0.000 0.000 0.335 249 c C 0.074 174.342 174.090 0.296 0.000 1.229 249 c CA -1.062 55.401 56.329 0.223 0.000 1.867 249 c CB 1.045 43.709 42.510 0.258 0.000 2.319 249 c HN 0.530 nan 8.230 nan 0.000 0.515 250 K N 2.180 122.720 120.400 0.232 0.000 2.235 250 K HA 0.368 4.688 4.320 -0.000 0.000 0.266 250 K C -0.164 176.451 176.600 0.024 0.000 0.980 250 K CA -0.367 55.991 56.287 0.119 0.000 0.849 250 K CB 2.184 34.711 32.500 0.046 0.000 1.098 250 K HN 0.746 nan 8.250 nan 0.000 0.445 251 K N 2.362 122.649 120.400 -0.189 0.000 2.627 251 K HA 0.497 4.817 4.320 -0.000 0.000 0.269 251 K C -0.138 176.215 176.600 -0.412 0.000 1.029 251 K CA -0.368 55.541 56.287 -0.632 0.000 1.026 251 K CB 0.487 32.464 32.500 -0.872 0.000 1.350 251 K HN 0.422 nan 8.250 nan 0.000 0.506 252 L N -2.311 118.635 121.223 -0.461 0.000 2.325 252 L HA 0.189 4.529 4.340 -0.000 0.000 0.322 252 L C -0.878 175.843 176.870 -0.248 0.000 0.616 252 L CA 0.572 55.250 54.840 -0.270 0.000 1.183 252 L CB -0.602 41.342 42.059 -0.191 0.000 1.728 252 L HN 0.807 nan 8.230 nan 0.000 0.334 253 G N 1.674 110.371 108.800 -0.171 0.000 2.351 253 G HA2 0.297 4.257 3.960 -0.000 0.000 0.231 253 G HA3 0.297 4.257 3.960 -0.000 0.000 0.231 253 G C -2.656 172.147 174.900 -0.163 0.000 1.163 253 G CA 0.233 45.252 45.100 -0.135 0.000 0.861 253 G HN 0.481 nan 8.290 nan 0.000 0.500 254 P HA 0.289 nan 4.420 nan 0.000 0.278 254 P C -0.138 177.126 177.300 -0.060 0.000 1.258 254 P CA -0.733 62.313 63.100 -0.091 0.000 0.811 254 P CB 0.933 32.597 31.700 -0.060 0.000 1.063 255 R N 1.711 122.191 120.500 -0.034 0.000 2.297 255 R HA 0.150 4.490 4.340 -0.000 0.000 0.308 255 R C 0.250 176.548 176.300 -0.004 0.000 1.029 255 R CA -0.337 55.752 56.100 -0.018 0.000 0.929 255 R CB 0.751 31.051 30.300 0.001 0.000 1.046 255 R HN 0.455 nan 8.270 nan 0.000 0.461 256 E N 2.826 123.017 120.200 -0.014 0.000 2.303 256 E HA 0.075 4.425 4.350 -0.000 0.000 0.211 256 E C -0.083 176.512 176.600 -0.008 0.000 1.223 256 E CA 0.030 56.428 56.400 -0.003 0.000 1.344 256 E CB 0.045 29.736 29.700 -0.016 0.000 1.299 256 E HN 0.479 nan 8.360 nan 0.000 0.441 257 N N -0.606 118.101 118.700 0.012 0.000 2.936 257 N HA -0.003 4.737 4.740 -0.000 0.000 0.165 257 N C 0.553 176.125 175.510 0.103 0.000 1.621 257 N CA -0.428 52.641 53.050 0.032 0.000 1.214 257 N CB -0.155 38.315 38.487 -0.028 0.000 0.959 257 N HN 0.040 nan 8.380 nan 0.000 0.573 258 V N 1.426 121.393 119.914 0.089 0.000 3.221 258 V HA 0.122 4.242 4.120 -0.000 0.000 0.253 258 V C -0.226 175.935 176.094 0.111 0.000 1.630 258 V CA 1.082 63.446 62.300 0.106 0.000 1.549 258 V CB 0.127 31.996 31.823 0.077 0.000 1.018 258 V HN 0.697 nan 8.190 nan 0.000 0.534 259 A N 5.447 128.339 122.820 0.121 0.000 3.044 259 A HA 0.522 4.842 4.320 -0.000 0.000 0.289 259 A C -0.784 176.864 177.584 0.106 0.000 1.236 259 A CA -0.203 51.900 52.037 0.110 0.000 0.871 259 A CB 0.549 19.623 19.000 0.123 0.000 1.424 259 A HN 1.180 nan 8.150 nan 0.000 0.564 260 V N 2.435 122.404 119.914 0.092 0.000 2.475 260 V HA -0.007 4.113 4.120 -0.000 0.000 0.292 260 V C 0.611 176.756 176.094 0.086 0.000 1.003 260 V CA 0.887 63.240 62.300 0.089 0.000 1.120 260 V CB 0.237 32.105 31.823 0.076 0.000 0.937 260 V HN 0.696 nan 8.190 nan 0.000 0.476 261 I N 4.824 125.454 120.570 0.099 0.000 2.321 261 I HA 0.385 4.555 4.170 -0.000 0.000 0.291 261 I C 0.104 176.278 176.117 0.095 0.000 0.998 261 I CA -0.592 60.761 61.300 0.090 0.000 1.227 261 I CB 1.433 39.489 38.000 0.093 0.000 1.368 261 I HN 0.671 nan 8.210 nan 0.000 0.466 262 Q N 6.370 126.217 119.800 0.079 0.000 2.296 262 Q HA 0.421 4.761 4.340 -0.000 0.000 0.257 262 Q C -1.472 174.579 176.000 0.085 0.000 0.942 262 Q CA -0.417 55.437 55.803 0.084 0.000 0.939 262 Q CB 1.422 30.201 28.738 0.069 0.000 1.198 262 Q HN 0.518 nan 8.270 nan 0.000 0.429 263 V N 3.583 123.553 119.914 0.093 0.000 2.435 263 V HA 0.909 5.029 4.120 -0.000 0.000 0.290 263 V C 0.687 176.834 176.094 0.089 0.000 1.030 263 V CA -0.099 62.248 62.300 0.077 0.000 0.881 263 V CB 0.526 32.357 31.823 0.013 0.000 0.983 263 V HN 1.010 nan 8.190 nan 0.000 0.445 264 G N 2.813 111.690 108.800 0.128 0.000 2.796 264 G HA2 0.327 4.287 3.960 -0.000 0.000 0.226 264 G HA3 0.327 4.287 3.960 -0.000 0.000 0.226 264 G C 0.663 175.706 174.900 0.238 0.000 1.381 264 G CA -0.043 45.140 45.100 0.138 0.000 0.867 264 G HN 2.358 nan 8.290 nan 0.000 0.552 265 G N -1.296 107.619 108.800 0.190 0.000 3.487 265 G HA2 0.254 4.214 3.960 -0.000 0.000 0.295 265 G HA3 0.254 4.214 3.960 -0.000 0.000 0.295 265 G C 1.180 176.189 174.900 0.183 0.000 1.454 265 G CA 2.521 47.791 45.100 0.284 0.000 1.039 265 G HN 3.271 nan 8.290 nan 0.000 0.624 266 S N 0.041 115.858 115.700 0.196 0.000 4.693 266 S HA 0.280 4.750 4.470 -0.000 0.000 0.038 266 S C -0.648 174.013 174.600 0.102 0.000 0.861 266 S CA 0.883 59.151 58.200 0.114 0.000 0.891 266 S CB -1.627 61.624 63.200 0.086 0.000 0.359 266 S HN 1.998 nan 8.310 nan 0.000 0.803 267 D N 0.980 121.433 120.400 0.088 0.000 2.393 267 D HA 0.660 5.300 4.640 -0.000 0.000 0.246 267 D C 0.315 176.618 176.300 0.005 0.000 1.275 267 D CA -0.501 53.503 54.000 0.008 0.000 0.979 267 D CB 0.602 41.377 40.800 -0.041 0.000 1.101 267 D HN 0.745 nan 8.370 nan 0.000 0.505 268 V N -0.673 119.228 119.914 -0.022 0.000 2.903 268 V HA 0.240 4.360 4.120 -0.000 0.000 0.289 268 V C -0.345 175.728 176.094 -0.035 0.000 1.355 268 V CA -0.801 61.490 62.300 -0.015 0.000 0.953 268 V CB 1.520 33.341 31.823 -0.003 0.000 1.102 268 V HN 0.525 nan 8.190 nan 0.000 0.435 269 L N 2.315 123.522 121.223 -0.026 0.000 2.260 269 L HA 0.823 5.163 4.340 -0.000 0.000 0.265 269 L C -0.941 175.918 176.870 -0.018 0.000 1.015 269 L CA -0.684 54.137 54.840 -0.032 0.000 0.826 269 L CB 1.932 43.976 42.059 -0.024 0.000 1.373 269 L HN 0.629 nan 8.230 nan 0.000 0.450 270 D N 0.116 120.507 120.400 -0.014 0.000 2.323 270 D HA 0.288 4.928 4.640 -0.000 0.000 0.242 270 D C -0.032 176.271 176.300 0.004 0.000 1.347 270 D CA -0.293 53.703 54.000 -0.006 0.000 0.988 270 D CB 1.154 41.948 40.800 -0.010 0.000 1.314 270 D HN 0.515 nan 8.370 nan 0.000 0.564 271 I N 0.091 120.668 120.570 0.012 0.000 3.313 271 I HA 0.228 4.398 4.170 -0.000 0.000 0.233 271 I C 0.605 176.737 176.117 0.024 0.000 1.050 271 I CA -0.093 61.223 61.300 0.026 0.000 1.499 271 I CB -1.101 36.922 38.000 0.037 0.000 1.373 271 I HN 0.253 nan 8.210 nan 0.000 0.458 272 T N 1.372 115.936 114.554 0.017 0.000 2.499 272 T HA -0.135 4.215 4.350 -0.000 0.000 0.208 272 T C 0.979 175.687 174.700 0.013 0.000 1.023 272 T CA 0.381 62.488 62.100 0.011 0.000 1.166 272 T CB 0.013 68.882 68.868 0.000 0.000 0.998 272 T HN 0.634 nan 8.240 nan 0.000 0.447 273 A N 2.920 125.750 122.820 0.016 0.000 2.066 273 A HA 0.064 4.384 4.320 -0.000 0.000 0.218 273 A C 1.314 178.898 177.584 -0.000 0.000 1.157 273 A CA 1.129 53.172 52.037 0.011 0.000 0.670 273 A CB -0.419 18.589 19.000 0.012 0.000 0.804 273 A HN 1.049 nan 8.150 nan 0.000 0.453 274 D N -1.105 119.293 120.400 -0.003 0.000 2.469 274 D HA 0.275 4.915 4.640 -0.000 0.000 0.278 274 D C -2.176 174.121 176.300 -0.005 0.000 1.231 274 D CA -0.867 53.129 54.000 -0.007 0.000 1.075 274 D CB 0.321 41.115 40.800 -0.011 0.000 1.121 274 D HN 0.116 nan 8.370 nan 0.000 0.571 275 P HA 0.142 nan 4.420 nan 0.000 0.308 275 P C 0.829 178.126 177.300 -0.005 0.000 1.311 275 P CA 0.552 63.650 63.100 -0.005 0.000 1.044 275 P CB 0.736 32.433 31.700 -0.004 0.000 1.561 276 T N -3.701 110.849 114.554 -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 -0.007 0.000 1.051 276 T CA 0.992 63.088 62.100 -0.007 0.000 1.141 276 T CB -0.887 67.976 68.868 -0.008 0.000 0.881 276 T HN -0.099 nan 8.240 nan 0.000 0.461 277 T N 1.839 116.389 114.554 -0.008 0.000 2.929 277 T HA 0.705 5.055 4.350 -0.000 0.000 0.284 277 T C -0.905 173.791 174.700 -0.006 0.000 1.014 277 T CA -0.470 61.625 62.100 -0.008 0.000 1.051 277 T CB 1.389 70.250 68.868 -0.011 0.000 1.028 277 T HN 0.466 nan 8.240 nan 0.000 0.485 278 A N 4.201 127.018 122.820 -0.006 0.000 2.457 278 A HA 0.684 5.004 4.320 -0.000 0.000 0.283 278 A C -2.795 174.786 177.584 -0.004 0.000 1.166 278 A CA -1.264 50.771 52.037 -0.004 0.000 0.740 278 A CB 0.762 19.761 19.000 -0.002 0.000 1.181 278 A HN 0.567 nan 8.150 nan 0.000 0.446 279 P HA 0.536 nan 4.420 nan 0.000 0.303 279 P C -1.401 175.900 177.300 0.000 0.000 1.350 279 P CA -0.372 62.725 63.100 -0.005 0.000 0.880 279 P CB 1.702 33.396 31.700 -0.010 0.000 1.018 280 Q N 1.901 121.701 119.800 0.001 0.000 2.394 280 Q HA 0.363 4.703 4.340 -0.000 0.000 0.259 280 Q C 0.138 176.141 176.000 0.006 0.000 1.021 280 Q CA -0.090 55.716 55.803 0.005 0.000 0.805 280 Q CB 1.851 30.592 28.738 0.005 0.000 1.226 280 Q HN 0.579 nan 8.270 nan 0.000 0.476 281 T N -1.649 112.911 114.554 0.009 0.000 2.948 281 T HA 0.403 4.753 4.350 -0.000 0.000 0.285 281 T C 0.963 175.674 174.700 0.018 0.000 1.019 281 T CA -0.713 61.394 62.100 0.011 0.000 1.013 281 T CB 1.492 70.366 68.868 0.011 0.000 1.117 281 T HN 0.222 nan 8.240 nan 0.000 0.533 282 E N 0.657 120.870 120.200 0.021 0.000 2.152 282 E HA -0.070 4.280 4.350 -0.000 0.000 0.192 282 E C 1.720 178.343 176.600 0.039 0.000 0.983 282 E CA 0.624 57.040 56.400 0.028 0.000 0.818 282 E CB -0.053 29.665 29.700 0.030 0.000 0.758 282 E HN 0.555 nan 8.360 nan 0.000 0.467 283 R N 0.517 121.042 120.500 0.043 0.000 2.535 283 R HA 0.182 4.522 4.340 -0.000 0.000 0.233 283 R C 0.796 177.128 176.300 0.054 0.000 1.202 283 R CA 0.059 56.193 56.100 0.056 0.000 1.205 283 R CB -0.803 29.531 30.300 0.056 0.000 1.153 283 R HN 0.091 nan 8.270 nan 0.000 0.512 284 M N 2.054 121.680 119.600 0.044 0.000 1.949 284 M HA 0.293 4.773 4.480 -0.000 0.000 0.234 284 M C -0.891 175.431 176.300 0.038 0.000 0.855 284 M CA -0.376 54.949 55.300 0.042 0.000 0.800 284 M CB 0.950 33.569 32.600 0.032 0.000 1.697 284 M HN 0.109 nan 8.290 nan 0.000 0.357 285 M N 1.292 120.919 119.600 0.045 0.000 2.494 285 M HA 0.675 5.155 4.480 -0.000 0.000 0.300 285 M C -0.903 175.421 176.300 0.039 0.000 1.189 285 M CA -0.618 54.704 55.300 0.037 0.000 0.982 285 M CB 1.831 34.455 32.600 0.039 0.000 1.534 285 M HN 0.609 nan 8.290 nan 0.000 0.488 286 R N 1.396 121.914 120.500 0.030 0.000 2.651 286 R HA 0.679 5.019 4.340 -0.000 0.000 0.278 286 R C -2.191 174.126 176.300 0.027 0.000 1.010 286 R CA -0.583 55.539 56.100 0.036 0.000 0.896 286 R CB 1.938 32.260 30.300 0.036 0.000 1.211 286 R HN 1.015 nan 8.270 nan 0.000 0.456 287 I N 3.949 124.541 120.570 0.036 0.000 2.623 287 I HA 0.151 4.321 4.170 -0.000 0.000 0.275 287 I C -0.292 175.843 176.117 0.030 0.000 1.108 287 I CA -0.958 60.357 61.300 0.025 0.000 1.120 287 I CB 1.282 39.294 38.000 0.020 0.000 1.249 287 I HN 0.610 nan 8.210 nan 0.000 0.500 288 N N 4.054 122.773 118.700 0.032 0.000 2.151 288 N HA -0.171 4.569 4.740 -0.000 0.000 0.265 288 N C -0.618 174.921 175.510 0.049 0.000 1.254 288 N CA 0.670 53.751 53.050 0.051 0.000 0.823 288 N CB 0.841 39.347 38.487 0.030 0.000 1.061 288 N HN 0.476 nan 8.380 nan 0.000 0.472 289 W N 4.084 125.317 121.300 -0.112 0.000 2.253 289 W HA 0.389 5.049 4.660 -0.000 0.000 0.348 289 W C 0.893 177.310 176.519 -0.170 0.000 1.229 289 W CA -0.202 57.032 57.345 -0.186 0.000 1.335 289 W CB 0.642 29.974 29.460 -0.215 0.000 1.165 289 W HN 0.722 nan 8.180 nan 0.000 0.631 290 K N 0.417 119.661 120.400 -1.926 0.000 2.782 290 K HA 0.076 4.396 4.320 -0.000 0.000 0.227 290 K C -1.157 174.570 176.600 -1.454 0.000 2.633 290 K CA 0.263 55.442 56.287 -1.846 0.000 1.469 290 K CB -0.216 31.835 32.500 -0.748 0.000 2.888 290 K HN 0.058 nan 8.250 nan 0.000 0.432 291 K N -0.051 119.872 120.400 -0.794 0.000 2.376 291 K HA 0.264 4.584 4.320 -0.000 0.000 0.257 291 K C -0.181 176.330 176.600 -0.149 0.000 0.939 291 K CA -0.411 55.674 56.287 -0.336 0.000 0.809 291 K CB 0.722 33.144 32.500 -0.130 0.000 1.121 291 K HN 0.219 nan 8.250 nan 0.000 0.425 292 W N 0.549 121.865 121.300 0.025 0.000 2.388 292 W HA -0.106 4.554 4.660 -0.000 0.000 0.294 292 W C 1.463 178.086 176.519 0.173 0.000 1.212 292 W CA 0.261 57.654 57.345 0.081 0.000 1.271 292 W CB -0.002 29.479 29.460 0.035 0.000 1.126 292 W HN 0.723 nan 8.180 nan 0.000 0.535 293 W N 0.381 121.903 121.300 0.371 0.000 2.338 293 W HA -0.294 4.366 4.660 -0.000 0.000 0.304 293 W C 2.666 179.492 176.519 0.512 0.000 1.212 293 W CA 1.862 59.445 57.345 0.397 0.000 1.264 293 W CB -0.684 28.949 29.460 0.289 0.000 1.142 293 W HN -0.097 nan 8.180 nan 0.000 0.512 294 Q N 0.265 120.360 119.800 0.493 0.000 2.084 294 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 294 Q C 1.885 178.058 176.000 0.289 0.000 0.978 294 Q CA 2.496 58.484 55.803 0.309 0.000 0.844 294 Q CB -0.713 28.070 28.738 0.074 0.000 0.898 294 Q HN 0.143 nan 8.270 nan 0.000 0.426 295 V N 0.273 120.298 119.914 0.185 0.000 2.252 295 V HA -0.274 3.846 4.120 -0.000 0.000 0.249 295 V C 2.022 178.187 176.094 0.117 0.000 1.056 295 V CA 2.189 64.535 62.300 0.075 0.000 1.022 295 V CB -0.798 30.997 31.823 -0.048 0.000 0.641 295 V HN 0.363 nan 8.190 nan 0.000 0.445 296 F N -1.276 118.802 119.950 0.213 0.000 2.134 296 F HA -0.175 4.352 4.527 -0.000 0.000 0.299 296 F C 2.313 178.158 175.800 0.076 0.000 1.097 296 F CA 1.887 59.954 58.000 0.112 0.000 1.264 296 F CB -0.748 38.225 39.000 -0.044 0.000 1.001 296 F HN 0.084 nan 8.300 nan 0.000 0.479 297 Y N 0.240 120.728 120.300 0.315 0.000 2.128 297 Y HA -0.285 4.265 4.550 -0.000 0.000 0.284 297 Y C 2.670 178.635 175.900 0.109 0.000 1.154 297 Y CA 2.066 60.282 58.100 0.192 0.000 1.149 297 Y CB -1.246 37.329 38.460 0.191 0.000 0.976 297 Y HN -0.052 nan 8.280 nan 0.000 0.505 298 T N -0.691 114.037 114.554 0.291 0.000 2.708 298 T HA -0.181 4.169 4.350 -0.000 0.000 0.266 298 T C 2.125 176.979 174.700 0.258 0.000 1.037 298 T CA 1.553 63.810 62.100 0.261 0.000 1.146 298 T CB -0.754 68.271 68.868 0.262 0.000 0.865 298 T HN 0.096 nan 8.240 nan 0.000 0.435 299 V N 1.145 121.175 119.914 0.194 0.000 2.332 299 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 299 V C 2.606 178.809 176.094 0.180 0.000 1.055 299 V CA 1.428 63.840 62.300 0.188 0.000 1.038 299 V CB -0.665 31.241 31.823 0.138 0.000 0.651 299 V HN 0.315 nan 8.190 nan 0.000 0.450 300 V N -0.082 119.853 119.914 0.035 0.000 2.283 300 V HA -0.218 3.902 4.120 -0.000 0.000 0.243 300 V C 2.395 178.486 176.094 -0.005 0.000 1.039 300 V CA 2.169 64.375 62.300 -0.157 0.000 1.016 300 V CB -0.629 30.887 31.823 -0.510 0.000 0.650 300 V HN 0.580 nan 8.190 nan 0.000 0.449 301 D N -0.995 119.380 120.400 -0.042 0.000 2.311 301 D HA -0.180 4.460 4.640 -0.000 0.000 0.212 301 D C 0.763 176.844 176.300 -0.364 0.000 0.972 301 D CA 1.300 55.182 54.000 -0.196 0.000 0.887 301 D CB -0.011 40.608 40.800 -0.303 0.000 0.915 301 D HN 0.666 nan 8.370 nan 0.000 0.497 302 Y N -1.230 119.155 120.300 0.142 0.000 2.696 302 Y HA 0.136 4.686 4.550 -0.000 0.000 0.255 302 Y C 1.622 177.623 175.900 0.170 0.000 1.103 302 Y CA -0.550 57.637 58.100 0.146 0.000 1.126 302 Y CB 0.699 39.227 38.460 0.113 0.000 1.197 302 Y HN -0.246 nan 8.280 nan 0.000 0.574 303 V N -0.296 119.812 119.914 0.323 0.000 2.287 303 V HA -0.352 3.768 4.120 -0.000 0.000 0.248 303 V C 1.823 178.095 176.094 0.297 0.000 1.053 303 V CA 2.184 64.661 62.300 0.296 0.000 1.027 303 V CB -0.314 31.715 31.823 0.344 0.000 0.646 303 V HN 0.576 nan 8.190 nan 0.000 0.447 304 N N -0.056 118.871 118.700 0.377 0.000 2.188 304 N HA -0.150 4.590 4.740 -0.000 0.000 0.184 304 N C 1.950 177.580 175.510 0.199 0.000 1.018 304 N CA 1.162 54.396 53.050 0.306 0.000 0.858 304 N CB -0.348 38.337 38.487 0.330 0.000 0.989 304 N HN 0.500 nan 8.380 nan 0.000 0.426 305 Q N 0.969 120.908 119.800 0.232 0.000 2.084 305 Q HA 0.006 4.346 4.340 -0.000 0.000 0.202 305 Q C 2.333 178.414 176.000 0.135 0.000 0.978 305 Q CA 0.790 56.699 55.803 0.177 0.000 0.844 305 Q CB -0.314 28.549 28.738 0.209 0.000 0.898 305 Q HN 0.482 nan 8.270 nan 0.000 0.426 306 I N 0.259 120.925 120.570 0.160 0.000 2.252 306 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 306 I C 2.108 178.301 176.117 0.127 0.000 1.102 306 I CA 0.604 61.983 61.300 0.132 0.000 1.385 306 I CB -0.241 37.847 38.000 0.146 0.000 1.064 306 I HN 0.135 nan 8.210 nan 0.000 0.414 307 I N 0.614 121.253 120.570 0.115 0.000 2.252 307 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 307 I C 2.567 178.750 176.117 0.109 0.000 1.102 307 I CA 1.551 62.894 61.300 0.071 0.000 1.385 307 I CB -1.161 36.812 38.000 -0.044 0.000 1.064 307 I HN 0.425 nan 8.210 nan 0.000 0.414 308 Q N 0.884 120.736 119.800 0.086 0.000 2.226 308 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 308 Q C 1.963 178.016 176.000 0.088 0.000 0.975 308 Q CA 1.568 57.416 55.803 0.076 0.000 0.866 308 Q CB 0.063 28.835 28.738 0.057 0.000 0.915 308 Q HN 0.490 nan 8.270 nan 0.000 0.440 309 A N 0.241 123.118 122.820 0.095 0.000 2.235 309 A HA 0.024 4.344 4.320 -0.000 0.000 0.208 309 A C 1.371 179.016 177.584 0.100 0.000 1.172 309 A CA 0.758 52.844 52.037 0.083 0.000 0.786 309 A CB -0.258 18.786 19.000 0.072 0.000 0.804 309 A HN 0.631 nan 8.150 nan 0.000 0.479 310 M N -4.566 115.122 119.600 0.147 0.000 2.848 310 M HA 0.587 5.067 4.480 -0.000 0.000 0.166 310 M C 0.566 176.985 176.300 0.198 0.000 1.702 310 M CA 0.487 55.893 55.300 0.176 0.000 1.731 310 M CB 0.537 33.294 32.600 0.263 0.000 0.906 310 M HN 0.087 nan 8.290 nan 0.000 0.732 311 S N 0.033 115.967 115.700 0.389 0.000 4.091 311 S HA -0.030 4.440 4.470 -0.000 0.000 0.633 311 S C -1.069 173.526 174.600 -0.008 0.000 1.645 311 S CA -0.341 58.079 58.200 0.366 0.000 2.486 311 S CB -0.908 62.394 63.200 0.170 0.000 0.309 311 S HN 0.641 nan 8.310 nan 0.000 1.137 312 K N 2.222 122.611 120.400 -0.019 0.000 2.339 312 K HA 0.347 4.667 4.320 -0.000 0.000 0.286 312 K C 1.289 177.823 176.600 -0.110 0.000 1.050 312 K CA -0.384 55.830 56.287 -0.122 0.000 0.956 312 K CB 0.439 32.913 32.500 -0.043 0.000 0.990 312 K HN 0.380 nan 8.250 nan 0.000 0.475 313 R N 1.187 121.592 120.500 -0.157 0.000 2.222 313 R HA -0.346 3.994 4.340 -0.000 0.000 0.235 313 R C 1.424 177.688 176.300 -0.060 0.000 1.112 313 R CA 2.213 58.251 56.100 -0.103 0.000 0.897 313 R CB -0.460 29.779 30.300 -0.102 0.000 0.882 313 R HN 0.892 nan 8.270 nan 0.000 0.429 314 S N -2.631 113.038 115.700 -0.052 0.000 1.226 314 S HA -0.193 4.277 4.470 -0.000 0.000 0.253 314 S C 1.282 175.862 174.600 -0.033 0.000 0.581 314 S CA 0.914 59.094 58.200 -0.035 0.000 0.983 314 S CB -1.430 61.752 63.200 -0.030 0.000 0.923 314 S HN 0.463 nan 8.310 nan 0.000 0.488 315 R N 1.157 121.635 120.500 -0.037 0.000 2.148 315 R HA 0.172 4.512 4.340 -0.000 0.000 0.227 315 R C 1.663 177.946 176.300 -0.030 0.000 1.103 315 R CA 2.029 58.110 56.100 -0.032 0.000 0.983 315 R CB -0.247 30.034 30.300 -0.032 0.000 0.874 315 R HN 0.416 nan 8.270 nan 0.000 0.451 316 S N 0.016 115.693 115.700 -0.038 0.000 2.517 316 S HA 0.094 4.564 4.470 -0.000 0.000 0.214 316 S C 0.074 174.654 174.600 -0.034 0.000 0.991 316 S CA -0.531 57.646 58.200 -0.039 0.000 0.906 316 S CB 0.121 63.289 63.200 -0.053 0.000 0.789 316 S HN 0.176 nan 8.310 nan 0.000 0.513 317 L N 3.237 124.443 121.223 -0.029 0.000 2.559 317 L HA 0.034 4.374 4.340 -0.000 0.000 0.282 317 L C 1.371 178.244 176.870 0.005 0.000 1.232 317 L CA 0.216 55.048 54.840 -0.013 0.000 0.885 317 L CB 0.165 42.220 42.059 -0.007 0.000 1.131 317 L HN -0.011 nan 8.230 nan 0.000 0.498 318 N N 1.800 120.512 118.700 0.020 0.000 2.011 318 N HA -0.230 4.510 4.740 -0.000 0.000 0.199 318 N C 1.369 176.931 175.510 0.087 0.000 1.047 318 N CA 2.103 55.177 53.050 0.039 0.000 0.863 318 N CB -0.204 38.328 38.487 0.075 0.000 1.056 318 N HN 0.796 nan 8.380 nan 0.000 0.427 319 S N 0.295 116.072 115.700 0.127 0.000 2.557 319 S HA -0.100 4.370 4.470 -0.000 0.000 0.267 319 S C 0.880 175.526 174.600 0.076 0.000 0.972 319 S CA 0.607 58.880 58.200 0.122 0.000 0.963 319 S CB -0.872 62.362 63.200 0.057 0.000 0.739 319 S HN 0.650 nan 8.310 nan 0.000 0.534 320 A N 0.872 123.723 122.820 0.052 0.000 2.372 320 A HA 0.862 5.182 4.320 -0.000 0.000 0.271 320 A C 0.475 178.077 177.584 0.030 0.000 1.470 320 A CA 0.179 52.232 52.037 0.027 0.000 0.827 320 A CB 0.158 19.162 19.000 0.007 0.000 1.405 320 A HN 1.032 nan 8.150 nan 0.000 0.536 321 A N 0.000 122.827 122.820 0.012 0.000 2.254 321 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 321 A CA 0.000 52.042 52.037 0.009 0.000 0.836 321 A CB 0.000 19.010 19.000 0.017 0.000 0.831 321 A HN 0.000 nan 8.150 nan 0.000 0.486