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 1llb_1_B DATA FIRST_RESID 4 DATA SEQUENCE APQQINDIVH RTITPLIEQQ KIPGMAVAVI YQGKPYYFTW GYADIAKKQP DATA SEQUENCE VTQQTLFELG SVSKTFTGVL GGDAIARGEI KLSDPTTKYW PELTAKQWNG DATA SEQUENCE ITLLHLATYT AGGLPLQVPD EVKSSSDLLR FYQNWQPAWA PGTQRLYANS DATA SEQUENCE SIGLFGALAV KPSGLSFEQA MQTRVFQPLK LNHTWINVPP AEEKNYAWGY DATA SEQUENCE REGKAVHVSP GALDAEAYGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPVNPDSI INGSDNKIAL AARPVKAITP DATA SEQUENCE PTPAVRASWV HKTGATGGFG SYVAFIPEKE LGIVMLANKN YPNPARVDAA DATA SEQUENCE WQILNALQ 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.449 177.584 -0.224 0.000 1.274 4 A CA 0.000 51.932 52.037 -0.174 0.000 0.836 4 A CB 0.000 18.894 19.000 -0.176 0.000 0.831 5 P HA 0.055 nan 4.420 nan 0.000 0.266 5 P C 0.805 177.989 177.300 -0.193 0.000 1.193 5 P CA -0.102 62.845 63.100 -0.256 0.000 0.770 5 P CB 0.613 32.101 31.700 -0.353 0.000 0.836 6 Q N 2.283 122.011 119.800 -0.121 0.000 2.135 6 Q HA -0.271 4.069 4.340 -0.000 0.000 0.204 6 Q C 1.817 177.763 176.000 -0.091 0.000 0.981 6 Q CA 1.894 57.651 55.803 -0.077 0.000 0.856 6 Q CB -0.146 28.561 28.738 -0.050 0.000 0.902 6 Q HN 0.572 nan 8.270 nan 0.000 0.425 7 Q N -0.213 119.503 119.800 -0.140 0.000 2.096 7 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 7 Q C 2.186 178.088 176.000 -0.163 0.000 0.982 7 Q CA 1.495 57.210 55.803 -0.147 0.000 0.850 7 Q CB -0.070 28.553 28.738 -0.192 0.000 0.901 7 Q HN 0.489 nan 8.270 nan 0.000 0.422 8 I N 0.792 121.224 120.570 -0.230 0.000 2.193 8 I HA -0.265 3.905 4.170 -0.000 0.000 0.240 8 I C 2.033 178.112 176.117 -0.063 0.000 1.084 8 I CA 0.795 61.985 61.300 -0.184 0.000 1.365 8 I CB -0.478 37.365 38.000 -0.263 0.000 1.064 8 I HN 0.246 nan 8.210 nan 0.000 0.410 9 N N 0.887 119.600 118.700 0.022 0.000 2.094 9 N HA -0.253 4.487 4.740 -0.000 0.000 0.191 9 N C 1.504 177.048 175.510 0.057 0.000 1.023 9 N CA 1.889 55.011 53.050 0.120 0.000 0.857 9 N CB -0.525 38.027 38.487 0.108 0.000 1.013 9 N HN 0.400 nan 8.380 nan 0.000 0.426 10 D N 0.337 120.751 120.400 0.023 0.000 2.084 10 D HA -0.092 4.548 4.640 -0.000 0.000 0.194 10 D C 1.894 178.208 176.300 0.023 0.000 0.990 10 D CA 0.568 54.593 54.000 0.042 0.000 0.826 10 D CB -0.153 40.653 40.800 0.010 0.000 0.971 10 D HN 0.099 nan 8.370 nan 0.000 0.453 11 I N -0.271 120.283 120.570 -0.027 0.000 2.394 11 I HA -0.130 4.039 4.170 -0.000 0.000 0.251 11 I C 2.008 178.099 176.117 -0.044 0.000 1.136 11 I CA 0.767 62.045 61.300 -0.036 0.000 1.425 11 I CB -0.094 37.874 38.000 -0.053 0.000 1.079 11 I HN -0.016 nan 8.210 nan 0.000 0.425 12 V N 0.050 119.902 119.914 -0.103 0.000 2.358 12 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 12 V C 2.524 178.644 176.094 0.042 0.000 1.047 12 V CA 2.180 64.383 62.300 -0.163 0.000 1.035 12 V CB -1.027 30.398 31.823 -0.663 0.000 0.658 12 V HN 0.537 nan 8.190 nan 0.000 0.452 13 H N 0.770 119.837 119.070 -0.005 0.000 2.389 13 H HA -0.048 4.507 4.556 -0.000 0.000 0.299 13 H C 2.370 177.747 175.328 0.081 0.000 1.081 13 H CA 1.738 57.859 56.048 0.121 0.000 1.345 13 H CB -0.050 29.773 29.762 0.102 0.000 1.393 13 H HN 0.267 nan 8.280 nan 0.000 0.520 14 R N -1.106 119.366 120.500 -0.047 0.000 2.236 14 R HA 0.012 4.352 4.340 -0.000 0.000 0.208 14 R C 1.485 177.738 176.300 -0.078 0.000 1.036 14 R CA 1.380 57.410 56.100 -0.118 0.000 1.001 14 R CB 0.330 30.595 30.300 -0.059 0.000 0.896 14 R HN 0.331 nan 8.270 nan 0.000 0.464 15 T N 0.463 114.991 114.554 -0.043 0.000 3.044 15 T HA 0.125 4.475 4.350 -0.000 0.000 0.237 15 T C 1.763 176.420 174.700 -0.071 0.000 1.001 15 T CA 0.261 62.340 62.100 -0.035 0.000 1.160 15 T CB 0.233 69.098 68.868 -0.005 0.000 0.889 15 T HN -0.038 nan 8.240 nan 0.000 0.442 16 I N 2.096 122.612 120.570 -0.091 0.000 2.333 16 I HA -0.053 4.117 4.170 -0.000 0.000 0.246 16 I C 2.582 178.469 176.117 -0.382 0.000 1.106 16 I CA 1.314 62.460 61.300 -0.256 0.000 1.411 16 I CB -1.764 36.009 38.000 -0.377 0.000 1.082 16 I HN 0.244 nan 8.210 nan 0.000 0.420 17 T N 2.169 116.616 114.554 -0.178 0.000 2.684 17 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 17 T C -0.306 174.294 174.700 -0.167 0.000 1.036 17 T CA 1.660 63.683 62.100 -0.128 0.000 1.148 17 T CB -1.304 67.706 68.868 0.237 0.000 0.863 17 T HN 0.228 nan 8.240 nan 0.000 0.436 18 P HA 0.048 nan 4.420 nan 0.000 0.219 18 P C 1.608 178.830 177.300 -0.131 0.000 1.150 18 P CA 0.387 63.418 63.100 -0.115 0.000 0.814 18 P CB -0.131 31.513 31.700 -0.094 0.000 0.787 19 L N -0.588 120.536 121.223 -0.164 0.000 2.046 19 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 19 L C 2.087 178.806 176.870 -0.253 0.000 1.077 19 L CA 1.839 56.572 54.840 -0.177 0.000 0.747 19 L CB -1.073 40.879 42.059 -0.178 0.000 0.896 19 L HN -0.129 nan 8.230 nan 0.000 0.432 20 I N -0.546 119.830 120.570 -0.323 0.000 2.226 20 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 20 I C 2.426 178.422 176.117 -0.201 0.000 1.100 20 I CA 1.010 62.115 61.300 -0.324 0.000 1.374 20 I CB -0.449 37.308 38.000 -0.406 0.000 1.057 20 I HN 0.320 nan 8.210 nan 0.000 0.413 21 E N 0.656 120.766 120.200 -0.151 0.000 2.047 21 E HA -0.232 4.118 4.350 -0.000 0.000 0.191 21 E C 2.173 178.723 176.600 -0.083 0.000 0.987 21 E CA 1.265 57.610 56.400 -0.091 0.000 0.799 21 E CB -0.346 29.317 29.700 -0.062 0.000 0.752 21 E HN 0.581 nan 8.360 nan 0.000 0.449 22 Q N 0.104 119.851 119.800 -0.089 0.000 2.124 22 Q HA -0.104 4.235 4.340 -0.000 0.000 0.202 22 Q C 1.818 177.780 176.000 -0.065 0.000 0.977 22 Q CA 0.984 56.748 55.803 -0.065 0.000 0.850 22 Q CB 0.120 28.825 28.738 -0.054 0.000 0.901 22 Q HN 0.166 nan 8.270 nan 0.000 0.429 23 Q N 0.045 119.778 119.800 -0.112 0.000 2.319 23 Q HA 0.079 4.419 4.340 -0.000 0.000 0.202 23 Q C -0.370 175.573 176.000 -0.095 0.000 0.896 23 Q CA 0.146 55.887 55.803 -0.103 0.000 0.942 23 Q CB 0.695 29.300 28.738 -0.222 0.000 1.083 23 Q HN 0.265 nan 8.270 nan 0.000 0.510 24 K N 0.778 121.120 120.400 -0.096 0.000 3.077 24 K HA -0.178 4.142 4.320 -0.000 0.000 0.264 24 K C -0.539 176.011 176.600 -0.082 0.000 1.008 24 K CA 0.223 56.466 56.287 -0.074 0.000 0.740 24 K CB -1.859 30.616 32.500 -0.041 0.000 1.273 24 K HN 0.255 nan 8.250 nan 0.000 0.477 25 I N 0.810 121.301 120.570 -0.133 0.000 2.452 25 I HA 0.013 4.183 4.170 -0.000 0.000 0.287 25 I C -0.980 175.105 176.117 -0.053 0.000 1.079 25 I CA -2.016 59.217 61.300 -0.113 0.000 1.387 25 I CB 0.814 38.677 38.000 -0.228 0.000 1.404 25 I HN 0.003 nan 8.210 nan 0.000 0.522 26 P HA -0.021 nan 4.420 nan 0.000 0.216 26 P C 0.351 177.701 177.300 0.083 0.000 1.153 26 P CA 0.531 63.623 63.100 -0.013 0.000 0.848 26 P CB 0.285 31.909 31.700 -0.127 0.000 0.787 27 G N -1.461 107.444 108.800 0.174 0.000 2.706 27 G HA2 0.680 4.640 3.960 -0.000 0.000 0.297 27 G HA3 0.680 4.640 3.960 -0.000 0.000 0.297 27 G C -1.918 173.219 174.900 0.395 0.000 1.403 27 G CA -0.354 44.918 45.100 0.286 0.000 0.954 27 G HN 0.042 nan 8.290 nan 0.000 0.500 28 M N 1.047 120.923 119.600 0.459 0.000 2.471 28 M HA 0.712 5.192 4.480 -0.000 0.000 0.284 28 M C -1.531 175.107 176.300 0.563 0.000 1.203 28 M CA -0.534 55.014 55.300 0.413 0.000 0.915 28 M CB 2.255 34.932 32.600 0.129 0.000 1.734 28 M HN 1.103 nan 8.290 nan 0.000 0.485 29 A N 3.126 126.155 122.820 0.350 0.000 2.414 29 A HA 0.903 5.223 4.320 -0.000 0.000 0.306 29 A C -1.794 176.014 177.584 0.374 0.000 1.054 29 A CA -0.624 51.661 52.037 0.414 0.000 0.724 29 A CB 1.910 21.104 19.000 0.324 0.000 1.267 29 A HN 0.641 nan 8.150 nan 0.000 0.418 30 V N 0.561 120.806 119.914 0.551 0.000 2.841 30 V HA 0.819 4.939 4.120 -0.000 0.000 0.310 30 V C -0.036 176.385 176.094 0.545 0.000 1.090 30 V CA -0.168 62.436 62.300 0.507 0.000 0.930 30 V CB 1.966 34.140 31.823 0.586 0.000 1.014 30 V HN 1.527 nan 8.190 nan 0.000 0.425 31 A N 3.567 126.623 122.820 0.394 0.000 2.356 31 A HA 0.896 5.216 4.320 -0.000 0.000 0.310 31 A C -1.265 176.454 177.584 0.226 0.000 1.075 31 A CA -0.558 51.637 52.037 0.263 0.000 0.746 31 A CB 1.876 20.992 19.000 0.194 0.000 1.221 31 A HN 0.676 nan 8.150 nan 0.000 0.443 32 V N 3.325 123.383 119.914 0.240 0.000 2.448 32 V HA 0.377 4.497 4.120 -0.000 0.000 0.295 32 V C -0.862 175.344 176.094 0.186 0.000 1.025 32 V CA -0.291 62.149 62.300 0.235 0.000 0.859 32 V CB 1.391 33.401 31.823 0.310 0.000 0.988 32 V HN 0.726 nan 8.190 nan 0.000 0.431 33 I N 5.903 126.541 120.570 0.113 0.000 2.304 33 I HA 0.375 4.545 4.170 -0.000 0.000 0.291 33 I C -0.681 175.535 176.117 0.164 0.000 1.018 33 I CA -0.206 61.131 61.300 0.063 0.000 1.260 33 I CB 0.782 38.754 38.000 -0.047 0.000 1.390 33 I HN 0.586 nan 8.210 nan 0.000 0.475 34 Y N 5.275 125.648 120.300 0.121 0.000 2.361 34 Y HA 0.341 4.891 4.550 0.000 0.000 0.337 34 Y C 0.293 176.245 175.900 0.088 0.000 0.965 34 Y CA -0.856 57.309 58.100 0.109 0.000 1.091 34 Y CB 1.229 39.781 38.460 0.154 0.000 1.182 34 Y HN 0.675 nan 8.280 nan 0.000 0.450 35 Q N 4.495 123.986 119.800 -0.515 0.000 2.435 35 Q HA -0.272 4.068 4.340 -0.000 0.000 0.286 35 Q C 1.073 176.977 176.000 -0.160 0.000 1.229 35 Q CA 1.197 56.778 55.803 -0.370 0.000 0.884 35 Q CB -1.649 26.858 28.738 -0.385 0.000 1.245 35 Q HN 1.394 nan 8.270 nan 0.000 0.488 36 G N -1.122 107.597 108.800 -0.136 0.000 2.184 36 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.264 36 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.264 36 G C -0.020 174.822 174.900 -0.098 0.000 0.975 36 G CA 0.707 45.739 45.100 -0.114 0.000 0.642 36 G HN 0.151 nan 8.290 nan 0.000 0.536 37 K N 0.921 121.279 120.400 -0.070 0.000 2.207 37 K HA 0.585 4.905 4.320 -0.000 0.000 0.255 37 K C -2.590 173.816 176.600 -0.323 0.000 0.941 37 K CA -2.301 53.884 56.287 -0.169 0.000 0.825 37 K CB 2.630 35.043 32.500 -0.146 0.000 1.119 37 K HN 0.158 nan 8.250 nan 0.000 0.430 38 P HA 0.316 nan 4.420 nan 0.000 0.288 38 P C -1.253 175.365 177.300 -1.137 0.000 1.267 38 P CA -0.394 62.316 63.100 -0.649 0.000 0.815 38 P CB 0.594 31.965 31.700 -0.549 0.000 0.989 39 Y N 1.050 121.050 120.300 -0.500 0.000 2.406 39 Y HA 0.433 4.983 4.550 -0.000 0.000 0.340 39 Y C -0.103 175.421 175.900 -0.626 0.000 0.975 39 Y CA -0.447 57.386 58.100 -0.446 0.000 1.056 39 Y CB 1.837 40.223 38.460 -0.123 0.000 1.210 39 Y HN 0.291 nan 8.280 nan 0.000 0.448 40 Y N 2.605 122.708 120.300 -0.327 0.000 2.409 40 Y HA 0.705 5.255 4.550 -0.000 0.000 0.339 40 Y C -0.997 174.402 175.900 -0.834 0.000 1.033 40 Y CA -1.206 56.692 58.100 -0.336 0.000 1.094 40 Y CB 1.555 39.924 38.460 -0.151 0.000 1.210 40 Y HN 0.387 nan 8.280 nan 0.000 0.456 41 F N 0.371 120.421 119.950 0.166 0.000 2.569 41 F HA 0.632 5.158 4.527 -0.000 0.000 0.312 41 F C -0.305 175.390 175.800 -0.175 0.000 1.109 41 F CA -0.925 56.982 58.000 -0.156 0.000 0.919 41 F CB 2.430 41.302 39.000 -0.213 0.000 1.211 41 F HN 0.393 nan 8.300 nan 0.000 0.446 42 T N -1.477 112.911 114.554 -0.276 0.000 2.906 42 T HA 0.679 5.029 4.350 -0.000 0.000 0.295 42 T C -1.508 173.097 174.700 -0.159 0.000 1.061 42 T CA -0.785 61.322 62.100 0.012 0.000 1.000 42 T CB 1.989 70.909 68.868 0.088 0.000 1.103 42 T HN 0.622 nan 8.240 nan 0.000 0.486 43 W N 0.094 121.477 121.300 0.138 0.000 3.217 43 W HA 0.488 5.147 4.660 -0.000 0.000 0.323 43 W C 0.794 177.325 176.519 0.020 0.000 1.216 43 W CA -0.269 57.116 57.345 0.066 0.000 1.194 43 W CB 1.725 31.227 29.460 0.071 0.000 1.397 43 W HN 1.383 nan 8.180 nan 0.000 0.537 44 G N 1.377 110.247 108.800 0.116 0.000 2.575 44 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.267 44 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.267 44 G C -1.458 173.320 174.900 -0.203 0.000 1.264 44 G CA -0.074 44.935 45.100 -0.153 0.000 0.935 44 G HN 0.549 nan 8.290 nan 0.000 0.568 45 Y N -0.140 120.242 120.300 0.136 0.000 2.429 45 Y HA 0.588 5.138 4.550 -0.000 0.000 0.342 45 Y C 1.333 177.328 175.900 0.159 0.000 1.004 45 Y CA -0.322 57.852 58.100 0.123 0.000 1.075 45 Y CB 1.979 40.481 38.460 0.070 0.000 1.214 45 Y HN 0.778 nan 8.280 nan 0.000 0.455 46 A N 0.669 123.694 122.820 0.342 0.000 1.975 46 A HA -0.032 4.288 4.320 -0.000 0.000 0.215 46 A C 0.241 178.029 177.584 0.339 0.000 1.170 46 A CA 1.259 53.439 52.037 0.237 0.000 0.656 46 A CB 0.077 19.157 19.000 0.134 0.000 0.821 46 A HN 0.677 nan 8.150 nan 0.000 0.449 47 D N -0.920 119.676 120.400 0.326 0.000 2.476 47 D HA 0.403 5.043 4.640 -0.000 0.000 0.251 47 D C 0.667 177.027 176.300 0.101 0.000 1.291 47 D CA -0.430 53.765 54.000 0.326 0.000 0.939 47 D CB 0.793 41.765 40.800 0.286 0.000 1.221 47 D HN 0.152 nan 8.370 nan 0.000 0.567 48 I N 2.238 122.856 120.570 0.080 0.000 2.142 48 I HA -0.240 3.930 4.170 -0.000 0.000 0.240 48 I C 2.478 178.442 176.117 -0.254 0.000 1.078 48 I CA 1.263 62.457 61.300 -0.178 0.000 1.343 48 I CB -0.141 37.702 38.000 -0.261 0.000 1.046 48 I HN 0.440 nan 8.210 nan 0.000 0.405 49 A N 0.883 123.619 122.820 -0.140 0.000 1.908 49 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 49 A C 2.202 179.693 177.584 -0.154 0.000 1.181 49 A CA 1.738 53.688 52.037 -0.144 0.000 0.627 49 A CB -0.471 18.452 19.000 -0.129 0.000 0.818 49 A HN 0.384 nan 8.150 nan 0.000 0.445 50 K N -0.755 119.568 120.400 -0.128 0.000 2.444 50 K HA 0.080 4.400 4.320 -0.000 0.000 0.193 50 K C -0.286 176.211 176.600 -0.172 0.000 1.024 50 K CA 0.229 56.456 56.287 -0.101 0.000 1.077 50 K CB 0.083 32.571 32.500 -0.019 0.000 0.833 50 K HN 0.421 nan 8.250 nan 0.000 0.517 51 K N 1.635 121.803 120.400 -0.386 0.000 3.071 51 K HA -0.174 4.146 4.320 -0.000 0.000 0.262 51 K C -0.694 175.749 176.600 -0.261 0.000 0.977 51 K CA 0.515 56.344 56.287 -0.763 0.000 0.721 51 K CB -0.903 31.294 32.500 -0.504 0.000 1.293 51 K HN 0.198 nan 8.250 nan 0.000 0.475 52 Q N 0.584 120.351 119.800 -0.054 0.000 2.294 52 Q HA 0.209 4.549 4.340 -0.000 0.000 0.257 52 Q C -2.077 174.127 176.000 0.339 0.000 0.955 52 Q CA -1.869 54.017 55.803 0.139 0.000 0.936 52 Q CB 1.037 29.845 28.738 0.118 0.000 1.188 52 Q HN 0.172 nan 8.270 nan 0.000 0.420 53 P HA 0.078 nan 4.420 nan 0.000 0.274 53 P C -0.197 177.227 177.300 0.207 0.000 1.237 53 P CA -0.324 62.950 63.100 0.291 0.000 0.793 53 P CB 0.933 32.739 31.700 0.176 0.000 0.977 54 V N 2.374 122.410 119.914 0.204 0.000 2.614 54 V HA 0.269 4.389 4.120 -0.000 0.000 0.291 54 V C 1.204 177.401 176.094 0.171 0.000 1.049 54 V CA 0.697 63.132 62.300 0.225 0.000 1.038 54 V CB 0.540 32.578 31.823 0.358 0.000 0.980 54 V HN 0.904 nan 8.190 nan 0.000 0.481 55 T N 1.219 115.860 114.554 0.146 0.000 2.716 55 T HA 0.338 4.688 4.350 -0.000 0.000 0.286 55 T C 0.441 175.181 174.700 0.067 0.000 1.052 55 T CA -0.704 61.442 62.100 0.077 0.000 1.024 55 T CB 1.612 70.498 68.868 0.030 0.000 1.349 55 T HN 0.398 nan 8.240 nan 0.000 0.525 56 Q N -0.377 119.403 119.800 -0.034 0.000 2.437 56 Q HA -0.008 4.332 4.340 -0.000 0.000 0.210 56 Q C 1.561 177.503 176.000 -0.096 0.000 0.972 56 Q CA 0.927 56.657 55.803 -0.121 0.000 0.903 56 Q CB 0.037 28.610 28.738 -0.274 0.000 0.967 56 Q HN 0.460 nan 8.270 nan 0.000 0.486 57 Q N -0.532 119.225 119.800 -0.073 0.000 2.282 57 Q HA 0.094 4.434 4.340 -0.000 0.000 0.206 57 Q C -0.059 175.925 176.000 -0.027 0.000 0.878 57 Q CA 0.255 55.985 55.803 -0.122 0.000 0.944 57 Q CB 1.024 29.660 28.738 -0.171 0.000 1.100 57 Q HN 0.176 nan 8.270 nan 0.000 0.509 58 T N 1.894 116.482 114.554 0.056 0.000 2.834 58 T HA 0.212 4.562 4.350 -0.000 0.000 0.298 58 T C 0.059 174.815 174.700 0.094 0.000 0.966 58 T CA -0.041 62.088 62.100 0.048 0.000 1.141 58 T CB 0.432 69.318 68.868 0.029 0.000 0.905 58 T HN -0.025 nan 8.240 nan 0.000 0.535 59 L N 4.160 125.400 121.223 0.029 0.000 2.292 59 L HA 0.541 4.881 4.340 -0.000 0.000 0.284 59 L C -0.433 176.460 176.870 0.039 0.000 1.065 59 L CA -0.034 54.845 54.840 0.066 0.000 0.806 59 L CB 0.474 42.494 42.059 -0.065 0.000 1.175 59 L HN 0.536 nan 8.230 nan 0.000 0.431 60 F N 0.501 120.488 119.950 0.061 0.000 2.538 60 F HA 0.435 4.962 4.527 -0.000 0.000 0.325 60 F C 0.404 175.987 175.800 -0.362 0.000 1.066 60 F CA -0.898 57.099 58.000 -0.006 0.000 0.946 60 F CB 1.377 40.516 39.000 0.233 0.000 1.199 60 F HN 0.386 nan 8.300 nan 0.000 0.473 61 E N 2.467 122.167 120.200 -0.834 0.000 2.259 61 E HA 0.181 4.531 4.350 -0.000 0.000 0.281 61 E C 0.428 176.957 176.600 -0.118 0.000 1.037 61 E CA -0.068 56.020 56.400 -0.521 0.000 0.854 61 E CB 0.954 30.229 29.700 -0.708 0.000 1.051 61 E HN 0.605 nan 8.360 nan 0.000 0.409 62 L N 2.766 123.994 121.223 0.009 0.000 2.418 62 L HA 0.066 4.406 4.340 -0.000 0.000 0.218 62 L C 1.398 178.369 176.870 0.169 0.000 1.125 62 L CA 0.526 55.439 54.840 0.123 0.000 0.835 62 L CB -0.785 41.353 42.059 0.131 0.000 0.953 62 L HN 0.901 nan 8.230 nan 0.000 0.454 63 G N 0.381 109.281 108.800 0.167 0.000 2.566 63 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.280 63 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.280 63 G C 0.766 175.821 174.900 0.258 0.000 1.225 63 G CA 0.275 45.510 45.100 0.225 0.000 0.966 63 G HN 0.187 nan 8.290 nan 0.000 0.560 64 S N -0.182 115.670 115.700 0.254 0.000 2.537 64 S HA 0.030 4.500 4.470 -0.000 0.000 0.240 64 S C 2.318 177.054 174.600 0.227 0.000 0.981 64 S CA 1.260 59.626 58.200 0.276 0.000 0.948 64 S CB -0.081 63.319 63.200 0.334 0.000 0.759 64 S HN 0.772 nan 8.310 nan 0.000 0.531 65 V N 1.599 121.633 119.914 0.200 0.000 2.913 65 V HA -0.122 3.998 4.120 -0.000 0.000 0.260 65 V C 2.117 178.323 176.094 0.186 0.000 1.098 65 V CA 1.357 63.753 62.300 0.160 0.000 1.121 65 V CB -0.764 31.176 31.823 0.196 0.000 0.714 65 V HN 0.457 nan 8.190 nan 0.000 0.487 66 S N -0.114 115.727 115.700 0.234 0.000 2.400 66 S HA -0.229 4.241 4.470 -0.000 0.000 0.232 66 S C 1.901 176.657 174.600 0.260 0.000 1.025 66 S CA 1.274 59.647 58.200 0.287 0.000 0.993 66 S CB -0.267 63.041 63.200 0.180 0.000 0.808 66 S HN 0.639 nan 8.310 nan 0.000 0.478 67 K N 0.963 121.470 120.400 0.178 0.000 2.281 67 K HA -0.105 4.215 4.320 -0.000 0.000 0.203 67 K C 2.387 179.016 176.600 0.047 0.000 1.046 67 K CA 1.572 57.945 56.287 0.143 0.000 0.938 67 K CB -0.466 32.137 32.500 0.172 0.000 0.737 67 K HN 0.625 nan 8.250 nan 0.000 0.458 68 T N -1.318 113.168 114.554 -0.114 0.000 2.857 68 T HA -0.089 4.261 4.350 -0.000 0.000 0.266 68 T C 1.731 176.428 174.700 -0.005 0.000 1.048 68 T CA 0.755 62.605 62.100 -0.416 0.000 1.139 68 T CB -0.348 67.851 68.868 -1.115 0.000 0.874 68 T HN 0.023 nan 8.240 nan 0.000 0.455 69 F N 2.180 122.186 119.950 0.093 0.000 2.146 69 F HA 0.050 4.577 4.527 -0.000 0.000 0.298 69 F C 3.000 178.858 175.800 0.096 0.000 1.096 69 F CA 1.284 59.301 58.000 0.030 0.000 1.275 69 F CB -1.122 37.770 39.000 -0.179 0.000 1.008 69 F HN 0.128 nan 8.300 nan 0.000 0.480 70 T N -0.527 114.218 114.554 0.318 0.000 2.746 70 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 70 T C 2.376 177.255 174.700 0.299 0.000 1.039 70 T CA 1.430 63.725 62.100 0.325 0.000 1.142 70 T CB -1.038 68.022 68.868 0.321 0.000 0.866 70 T HN 0.441 nan 8.240 nan 0.000 0.444 71 G N 0.947 109.895 108.800 0.247 0.000 2.418 71 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.217 71 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.217 71 G C 1.696 176.752 174.900 0.261 0.000 1.158 71 G CA 0.838 46.082 45.100 0.239 0.000 0.771 71 G HN 0.438 nan 8.290 nan 0.000 0.545 72 V N 0.541 120.619 119.914 0.273 0.000 2.427 72 V HA -0.090 4.029 4.120 -0.000 0.000 0.248 72 V C 2.658 178.872 176.094 0.199 0.000 1.051 72 V CA 1.504 63.974 62.300 0.282 0.000 1.048 72 V CB -0.278 31.809 31.823 0.440 0.000 0.666 72 V HN 0.347 nan 8.190 nan 0.000 0.456 73 L N 1.279 122.592 121.223 0.150 0.000 2.093 73 L HA 0.004 4.344 4.340 -0.000 0.000 0.208 73 L C 2.307 179.187 176.870 0.018 0.000 1.085 73 L CA 2.376 57.225 54.840 0.015 0.000 0.755 73 L CB -1.189 40.794 42.059 -0.126 0.000 0.904 73 L HN 0.261 nan 8.230 nan 0.000 0.435 74 G N -1.173 107.691 108.800 0.107 0.000 2.408 74 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 74 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 74 G C 1.523 176.522 174.900 0.166 0.000 1.150 74 G CA 0.509 45.683 45.100 0.123 0.000 0.776 74 G HN 0.579 nan 8.290 nan 0.000 0.542 75 G N 0.698 109.609 108.800 0.185 0.000 2.440 75 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 75 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 75 G C 1.441 176.398 174.900 0.095 0.000 1.154 75 G CA 1.389 46.579 45.100 0.149 0.000 0.767 75 G HN 0.515 nan 8.290 nan 0.000 0.552 76 D N 0.418 120.861 120.400 0.072 0.000 2.144 76 D HA 0.071 4.711 4.640 -0.000 0.000 0.200 76 D C 2.634 178.941 176.300 0.012 0.000 0.978 76 D CA 1.355 55.376 54.000 0.036 0.000 0.833 76 D CB -0.246 40.565 40.800 0.019 0.000 0.961 76 D HN 0.243 nan 8.370 nan 0.000 0.470 77 A N 0.010 122.827 122.820 -0.005 0.000 1.969 77 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 77 A C 2.299 179.885 177.584 0.005 0.000 1.169 77 A CA 0.861 52.882 52.037 -0.027 0.000 0.635 77 A CB -0.677 18.275 19.000 -0.079 0.000 0.810 77 A HN 0.380 nan 8.150 nan 0.000 0.445 78 I N -0.248 120.343 120.570 0.034 0.000 2.202 78 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 78 I C 2.948 179.092 176.117 0.044 0.000 1.091 78 I CA 1.074 62.406 61.300 0.052 0.000 1.368 78 I CB -0.345 37.704 38.000 0.081 0.000 1.058 78 I HN 0.340 nan 8.210 nan 0.000 0.410 79 A N 0.719 123.563 122.820 0.041 0.000 1.972 79 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 79 A C 2.260 179.856 177.584 0.020 0.000 1.169 79 A CA 1.385 53.441 52.037 0.031 0.000 0.635 79 A CB -0.557 18.461 19.000 0.030 0.000 0.810 79 A HN 0.356 nan 8.150 nan 0.000 0.446 80 R N -1.308 119.200 120.500 0.014 0.000 2.313 80 R HA 0.170 4.510 4.340 -0.000 0.000 0.199 80 R C 1.286 177.594 176.300 0.013 0.000 0.958 80 R CA 0.492 56.596 56.100 0.007 0.000 1.047 80 R CB -0.205 30.092 30.300 -0.006 0.000 0.955 80 R HN 0.669 nan 8.270 nan 0.000 0.481 81 G N 1.195 110.009 108.800 0.023 0.000 2.153 81 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.252 81 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.252 81 G C 0.560 175.485 174.900 0.041 0.000 0.994 81 G CA 0.680 45.799 45.100 0.032 0.000 0.698 81 G HN 0.466 nan 8.290 nan 0.000 0.521 82 E N -0.616 119.606 120.200 0.036 0.000 2.170 82 E HA 0.236 4.586 4.350 -0.000 0.000 0.191 82 E C 1.546 178.206 176.600 0.101 0.000 0.981 82 E CA 1.138 57.567 56.400 0.049 0.000 0.830 82 E CB 0.160 29.867 29.700 0.012 0.000 0.775 82 E HN 0.898 nan 8.360 nan 0.000 0.470 83 I N -2.676 117.937 120.570 0.071 0.000 3.074 83 I HA 0.502 4.672 4.170 -0.000 0.000 0.310 83 I C -1.229 174.950 176.117 0.104 0.000 1.153 83 I CA -1.251 60.105 61.300 0.095 0.000 0.993 83 I CB 2.268 40.177 38.000 -0.152 0.000 1.237 83 I HN -0.358 nan 8.210 nan 0.000 0.443 84 K N 2.487 122.979 120.400 0.153 0.000 2.427 84 K HA 0.494 4.814 4.320 -0.000 0.000 0.252 84 K C 0.028 176.698 176.600 0.117 0.000 0.931 84 K CA -0.763 55.598 56.287 0.124 0.000 0.793 84 K CB 2.967 35.544 32.500 0.130 0.000 1.211 84 K HN 0.622 nan 8.250 nan 0.000 0.426 85 L N 1.031 122.301 121.223 0.079 0.000 2.362 85 L HA -0.139 4.201 4.340 -0.000 0.000 0.219 85 L C 1.909 178.797 176.870 0.032 0.000 1.134 85 L CA 1.204 56.066 54.840 0.036 0.000 0.807 85 L CB -0.229 41.805 42.059 -0.042 0.000 0.927 85 L HN 0.685 nan 8.230 nan 0.000 0.447 86 S N -2.711 113.024 115.700 0.058 0.000 2.562 86 S HA 0.013 4.483 4.470 -0.000 0.000 0.221 86 S C 0.544 175.205 174.600 0.102 0.000 0.975 86 S CA -0.273 57.960 58.200 0.055 0.000 0.918 86 S CB -0.319 62.914 63.200 0.054 0.000 0.772 86 S HN 0.209 nan 8.310 nan 0.000 0.531 87 D N 3.580 124.077 120.400 0.162 0.000 2.341 87 D HA 0.377 5.017 4.640 -0.000 0.000 0.245 87 D C -2.637 173.816 176.300 0.255 0.000 1.106 87 D CA -1.765 52.370 54.000 0.225 0.000 0.905 87 D CB 0.792 41.818 40.800 0.377 0.000 1.202 87 D HN 0.120 nan 8.370 nan 0.000 0.426 88 P HA 0.049 nan 4.420 nan 0.000 0.268 88 P C 0.719 178.195 177.300 0.294 0.000 1.205 88 P CA -0.012 63.224 63.100 0.227 0.000 0.771 88 P CB 0.610 32.405 31.700 0.158 0.000 0.858 89 T N 0.653 115.400 114.554 0.321 0.000 2.759 89 T HA -0.140 4.210 4.350 -0.000 0.000 0.269 89 T C 1.560 176.415 174.700 0.257 0.000 1.042 89 T CA 1.906 64.198 62.100 0.321 0.000 1.140 89 T CB -0.825 68.230 68.868 0.311 0.000 0.864 89 T HN 0.472 nan 8.240 nan 0.000 0.455 90 T N 1.449 116.105 114.554 0.170 0.000 2.929 90 T HA -0.064 4.286 4.350 -0.000 0.000 0.271 90 T C 1.851 176.573 174.700 0.036 0.000 1.085 90 T CA 0.938 63.084 62.100 0.078 0.000 1.125 90 T CB -0.143 68.756 68.868 0.052 0.000 0.874 90 T HN 0.454 nan 8.240 nan 0.000 0.494 91 K N 0.266 120.649 120.400 -0.027 0.000 2.147 91 K HA -0.128 4.192 4.320 -0.000 0.000 0.205 91 K C 1.177 177.525 176.600 -0.420 0.000 1.049 91 K CA 1.412 57.525 56.287 -0.291 0.000 0.936 91 K CB -0.101 32.085 32.500 -0.523 0.000 0.722 91 K HN 0.453 nan 8.250 nan 0.000 0.446 92 Y N -2.473 117.864 120.300 0.061 0.000 2.462 92 Y HA 0.105 4.655 4.550 -0.000 0.000 0.261 92 Y C 0.326 176.277 175.900 0.084 0.000 1.146 92 Y CA -0.520 57.602 58.100 0.036 0.000 1.283 92 Y CB 0.461 38.915 38.460 -0.010 0.000 1.090 92 Y HN 0.130 nan 8.280 nan 0.000 0.526 93 W N 2.466 123.765 121.300 -0.002 0.000 2.237 93 W HA 0.411 5.071 4.660 -0.000 0.000 0.289 93 W C -2.487 173.980 176.519 -0.086 0.000 0.988 93 W CA -3.782 53.522 57.345 -0.069 0.000 1.671 93 W CB 0.957 30.326 29.460 -0.153 0.000 1.746 93 W HN -0.075 nan 8.180 nan 0.000 0.380 94 P HA -0.247 nan 4.420 nan 0.000 0.217 94 P C 1.164 178.440 177.300 -0.040 0.000 1.151 94 P CA 2.255 65.384 63.100 0.049 0.000 0.849 94 P CB 0.351 32.082 31.700 0.053 0.000 0.787 95 E N -1.235 118.929 120.200 -0.060 0.000 2.418 95 E HA -0.074 4.276 4.350 -0.000 0.000 0.197 95 E C 0.492 176.804 176.600 -0.480 0.000 1.026 95 E CA 0.055 56.327 56.400 -0.214 0.000 0.862 95 E CB -0.340 29.294 29.700 -0.110 0.000 0.799 95 E HN 0.161 nan 8.360 nan 0.000 0.518 96 L N 2.065 122.855 121.223 -0.723 0.000 2.384 96 L HA 0.038 4.378 4.340 -0.000 0.000 0.258 96 L C 1.051 177.689 176.870 -0.386 0.000 1.266 96 L CA 0.434 54.778 54.840 -0.826 0.000 1.162 96 L CB 0.006 41.373 42.059 -1.154 0.000 1.375 96 L HN -0.095 nan 8.230 nan 0.000 0.420 97 T N -0.416 113.999 114.554 -0.231 0.000 3.060 97 T HA 0.363 4.713 4.350 -0.000 0.000 0.249 97 T C 0.917 175.628 174.700 0.017 0.000 1.079 97 T CA 0.218 62.272 62.100 -0.077 0.000 1.013 97 T CB -0.009 68.820 68.868 -0.065 0.000 0.975 97 T HN 0.534 nan 8.240 nan 0.000 0.518 98 A N 2.795 125.649 122.820 0.057 0.000 2.540 98 A HA 0.286 4.605 4.320 -0.000 0.000 0.239 98 A C 1.670 179.372 177.584 0.196 0.000 1.061 98 A CA -0.083 52.038 52.037 0.141 0.000 0.758 98 A CB 0.222 19.343 19.000 0.202 0.000 0.991 98 A HN 0.646 nan 8.150 nan 0.000 0.502 99 K N 1.897 122.358 120.400 0.102 0.000 2.218 99 K HA -0.251 4.069 4.320 -0.000 0.000 0.205 99 K C 1.388 178.023 176.600 0.057 0.000 1.046 99 K CA 1.677 58.008 56.287 0.074 0.000 0.933 99 K CB -0.117 32.398 32.500 0.024 0.000 0.728 99 K HN 0.824 nan 8.250 nan 0.000 0.454 100 Q N 0.246 120.052 119.800 0.010 0.000 2.437 100 Q HA -0.149 4.191 4.340 -0.000 0.000 0.210 100 Q C 0.762 176.661 176.000 -0.169 0.000 0.972 100 Q CA 1.075 56.789 55.803 -0.147 0.000 0.903 100 Q CB -0.391 28.145 28.738 -0.337 0.000 0.967 100 Q HN 0.602 nan 8.270 nan 0.000 0.486 101 W N 1.594 122.945 121.300 0.086 0.000 3.139 101 W HA 0.220 4.880 4.660 -0.000 0.000 0.260 101 W C 0.384 176.967 176.519 0.106 0.000 1.312 101 W CA -0.655 56.765 57.345 0.126 0.000 1.606 101 W CB 0.219 29.735 29.460 0.092 0.000 1.118 101 W HN -0.022 nan 8.180 nan 0.000 0.675 102 N N 0.903 119.729 118.700 0.210 0.000 2.440 102 N HA 0.137 4.876 4.740 -0.000 0.000 0.265 102 N C 1.088 176.685 175.510 0.145 0.000 1.239 102 N CA 1.715 54.861 53.050 0.159 0.000 0.909 102 N CB 0.852 39.400 38.487 0.100 0.000 1.066 102 N HN 0.301 nan 8.380 nan 0.000 0.474 103 G N 2.537 111.446 108.800 0.181 0.000 2.175 103 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.244 103 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.244 103 G C 0.183 175.256 174.900 0.287 0.000 0.982 103 G CA -0.376 44.842 45.100 0.198 0.000 0.641 103 G HN 0.572 nan 8.290 nan 0.000 0.527 104 I N 2.942 123.699 120.570 0.312 0.000 2.304 104 I HA 0.390 4.560 4.170 -0.000 0.000 0.291 104 I C 1.156 177.568 176.117 0.492 0.000 1.018 104 I CA 0.092 61.650 61.300 0.430 0.000 1.260 104 I CB 1.157 39.348 38.000 0.319 0.000 1.390 104 I HN 0.299 nan 8.210 nan 0.000 0.475 105 T N 3.040 117.914 114.554 0.535 0.000 2.923 105 T HA 0.449 4.799 4.350 -0.000 0.000 0.281 105 T C 1.251 176.067 174.700 0.194 0.000 0.995 105 T CA -0.865 61.379 62.100 0.239 0.000 0.985 105 T CB 1.487 70.363 68.868 0.012 0.000 1.114 105 T HN 0.413 nan 8.240 nan 0.000 0.548 106 L N 0.320 121.642 121.223 0.165 0.000 2.079 106 L HA -0.034 4.306 4.340 -0.000 0.000 0.210 106 L C 2.562 179.421 176.870 -0.018 0.000 1.081 106 L CA 0.959 55.901 54.840 0.170 0.000 0.752 106 L CB -0.802 41.377 42.059 0.201 0.000 0.896 106 L HN 0.608 nan 8.230 nan 0.000 0.433 107 L N -0.338 120.816 121.223 -0.115 0.000 2.042 107 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 107 L C 2.395 179.199 176.870 -0.110 0.000 1.076 107 L CA 1.955 56.659 54.840 -0.228 0.000 0.749 107 L CB -0.627 41.308 42.059 -0.206 0.000 0.893 107 L HN 0.236 nan 8.230 nan 0.000 0.432 108 H N -1.069 118.050 119.070 0.081 0.000 2.352 108 H HA -0.149 4.407 4.556 -0.000 0.000 0.299 108 H C 2.238 177.555 175.328 -0.018 0.000 1.097 108 H CA 1.715 57.805 56.048 0.069 0.000 1.311 108 H CB -0.169 29.661 29.762 0.113 0.000 1.377 108 H HN 0.323 nan 8.280 nan 0.000 0.504 109 L N 0.124 121.425 121.223 0.130 0.000 2.017 109 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 109 L C 2.832 179.622 176.870 -0.133 0.000 1.073 109 L CA 0.853 55.738 54.840 0.075 0.000 0.745 109 L CB -0.508 41.663 42.059 0.187 0.000 0.894 109 L HN 0.348 nan 8.230 nan 0.000 0.432 110 A N -0.236 122.323 122.820 -0.436 0.000 2.019 110 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 110 A C 2.082 179.240 177.584 -0.710 0.000 1.164 110 A CA 2.032 53.568 52.037 -0.835 0.000 0.644 110 A CB -0.662 17.390 19.000 -1.580 0.000 0.805 110 A HN 0.529 nan 8.150 nan 0.000 0.449 111 T N -6.395 107.852 114.554 -0.511 0.000 3.129 111 T HA 0.330 4.680 4.350 -0.000 0.000 0.267 111 T C 0.269 174.723 174.700 -0.411 0.000 1.018 111 T CA 0.243 62.053 62.100 -0.484 0.000 0.903 111 T CB -0.777 68.107 68.868 0.028 0.000 1.067 111 T HN 0.691 nan 8.240 nan 0.000 0.549 112 Y N 0.981 121.251 120.300 -0.050 0.000 4.272 112 Y HA -0.274 4.276 4.550 -0.000 0.000 0.232 112 Y C 1.098 176.948 175.900 -0.083 0.000 1.149 112 Y CA 0.483 58.552 58.100 -0.051 0.000 1.961 112 Y CB -2.925 35.514 38.460 -0.036 0.000 1.611 112 Y HN 0.586 nan 8.280 nan 0.000 0.682 113 T N -4.196 110.342 114.554 -0.027 0.000 3.228 113 T HA 0.666 5.016 4.350 -0.000 0.000 0.278 113 T C 1.298 175.940 174.700 -0.097 0.000 1.014 113 T CA 0.134 62.134 62.100 -0.167 0.000 0.904 113 T CB 0.848 69.372 68.868 -0.574 0.000 1.110 113 T HN 0.473 nan 8.240 nan 0.000 0.541 114 A N 1.323 124.151 122.820 0.014 0.000 2.066 114 A HA 0.582 4.902 4.320 -0.000 0.000 0.218 114 A C 1.858 179.490 177.584 0.080 0.000 1.157 114 A CA 0.637 52.665 52.037 -0.016 0.000 0.670 114 A CB -0.729 18.267 19.000 -0.006 0.000 0.804 114 A HN 1.469 nan 8.150 nan 0.000 0.453 115 G N -3.069 105.859 108.800 0.214 0.000 2.245 115 G HA2 0.419 4.378 3.960 -0.000 0.000 0.116 115 G HA3 0.419 4.378 3.960 -0.000 0.000 0.116 115 G C 0.957 176.184 174.900 0.545 0.000 1.054 115 G CA 0.347 45.679 45.100 0.387 0.000 0.728 115 G HN 1.947 nan 8.290 nan 0.000 0.483 116 G N -0.874 108.268 108.800 0.570 0.000 2.141 116 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.195 116 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.195 116 G C 0.478 175.654 174.900 0.459 0.000 1.012 116 G CA 0.036 45.432 45.100 0.494 0.000 0.696 116 G HN 1.243 nan 8.290 nan 0.000 0.508 117 L N 1.892 123.228 121.223 0.188 0.000 2.514 117 L HA 0.259 4.599 4.340 -0.000 0.000 0.280 117 L C -0.779 176.151 176.870 0.100 0.000 1.223 117 L CA -1.200 53.524 54.840 -0.193 0.000 0.864 117 L CB 0.429 42.304 42.059 -0.307 0.000 1.118 117 L HN 0.109 nan 8.230 nan 0.000 0.494 118 P HA -0.022 nan 4.420 nan 0.000 0.274 118 P C 0.516 177.895 177.300 0.132 0.000 1.231 118 P CA -0.567 62.641 63.100 0.179 0.000 0.790 118 P CB 1.143 32.979 31.700 0.228 0.000 0.951 119 L N 0.999 122.291 121.223 0.115 0.000 1.997 119 L HA -0.172 4.168 4.340 -0.000 0.000 0.216 119 L C 0.895 177.812 176.870 0.079 0.000 1.074 119 L CA 2.115 57.010 54.840 0.093 0.000 0.763 119 L CB -0.800 41.322 42.059 0.104 0.000 0.890 119 L HN 0.397 nan 8.230 nan 0.000 0.434 120 Q N -0.736 119.104 119.800 0.066 0.000 2.348 120 Q HA 0.414 4.754 4.340 -0.000 0.000 0.271 120 Q C -0.849 175.136 176.000 -0.027 0.000 1.067 120 Q CA -0.883 54.942 55.803 0.036 0.000 0.839 120 Q CB 2.034 30.777 28.738 0.008 0.000 1.354 120 Q HN -0.045 nan 8.270 nan 0.000 0.447 121 V N 3.044 122.906 119.914 -0.085 0.000 2.530 121 V HA 0.164 4.284 4.120 -0.000 0.000 0.282 121 V C -1.993 173.903 176.094 -0.332 0.000 1.048 121 V CA -1.297 60.786 62.300 -0.362 0.000 0.997 121 V CB 0.637 32.294 31.823 -0.277 0.000 0.987 121 V HN 0.598 nan 8.190 nan 0.000 0.477 122 P HA -0.021 nan 4.420 nan 0.000 0.263 122 P C 0.583 177.781 177.300 -0.170 0.000 1.175 122 P CA 0.282 63.234 63.100 -0.247 0.000 0.761 122 P CB 0.445 31.997 31.700 -0.247 0.000 0.794 123 D N 1.852 122.200 120.400 -0.087 0.000 2.221 123 D HA -0.193 4.447 4.640 -0.000 0.000 0.204 123 D C 1.072 177.346 176.300 -0.044 0.000 0.982 123 D CA 1.330 55.301 54.000 -0.048 0.000 0.857 123 D CB 0.116 40.904 40.800 -0.021 0.000 0.934 123 D HN 0.380 nan 8.370 nan 0.000 0.475 124 E N -0.679 119.491 120.200 -0.050 0.000 2.418 124 E HA 0.043 4.393 4.350 -0.000 0.000 0.197 124 E C -0.040 176.538 176.600 -0.037 0.000 1.026 124 E CA 0.074 56.455 56.400 -0.031 0.000 0.862 124 E CB 0.357 30.047 29.700 -0.018 0.000 0.799 124 E HN 0.115 nan 8.360 nan 0.000 0.518 125 V N 1.468 121.333 119.914 -0.081 0.000 2.432 125 V HA 0.089 4.209 4.120 -0.000 0.000 0.271 125 V C 0.612 176.681 176.094 -0.042 0.000 1.046 125 V CA 0.205 62.460 62.300 -0.074 0.000 0.945 125 V CB 1.360 33.070 31.823 -0.188 0.000 0.992 125 V HN 0.058 nan 8.190 nan 0.000 0.471 126 K N 2.179 122.576 120.400 -0.005 0.000 2.524 126 K HA 0.201 4.521 4.320 -0.000 0.000 0.210 126 K C 1.014 177.624 176.600 0.016 0.000 1.340 126 K CA 0.487 56.775 56.287 0.003 0.000 0.880 126 K CB -0.017 32.488 32.500 0.008 0.000 1.616 126 K HN 0.714 nan 8.250 nan 0.000 0.457 127 S N 0.379 116.096 115.700 0.030 0.000 2.608 127 S HA 0.048 4.518 4.470 -0.000 0.000 0.261 127 S C 1.341 175.980 174.600 0.066 0.000 1.314 127 S CA 0.109 58.333 58.200 0.039 0.000 0.992 127 S CB 1.302 64.528 63.200 0.043 0.000 0.935 127 S HN 0.282 nan 8.310 nan 0.000 0.564 128 S N 1.018 116.756 115.700 0.063 0.000 2.399 128 S HA -0.111 4.359 4.470 -0.000 0.000 0.231 128 S C 1.841 176.543 174.600 0.170 0.000 1.022 128 S CA 1.180 59.438 58.200 0.096 0.000 0.983 128 S CB -1.127 62.106 63.200 0.055 0.000 0.803 128 S HN 0.649 nan 8.310 nan 0.000 0.480 129 S N 2.029 117.806 115.700 0.128 0.000 2.368 129 S HA -0.072 4.398 4.470 -0.000 0.000 0.224 129 S C 1.568 176.256 174.600 0.146 0.000 1.029 129 S CA 1.276 59.556 58.200 0.132 0.000 0.988 129 S CB -0.579 62.673 63.200 0.088 0.000 0.838 129 S HN 0.551 nan 8.310 nan 0.000 0.462 130 D N 1.122 121.597 120.400 0.126 0.000 2.117 130 D HA -0.049 4.591 4.640 -0.000 0.000 0.197 130 D C 1.843 178.262 176.300 0.198 0.000 0.987 130 D CA 0.587 54.662 54.000 0.125 0.000 0.829 130 D CB -0.350 40.496 40.800 0.077 0.000 0.961 130 D HN 0.178 nan 8.370 nan 0.000 0.460 131 L N 0.476 121.846 121.223 0.245 0.000 2.056 131 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 131 L C 2.136 179.352 176.870 0.577 0.000 1.078 131 L CA 1.031 56.113 54.840 0.403 0.000 0.749 131 L CB -0.630 41.659 42.059 0.383 0.000 0.901 131 L HN 0.022 nan 8.230 nan 0.000 0.433 132 L N -0.388 121.136 121.223 0.502 0.000 2.046 132 L HA -0.208 4.131 4.340 -0.000 0.000 0.208 132 L C 2.696 179.644 176.870 0.130 0.000 1.077 132 L CA 1.872 56.880 54.840 0.281 0.000 0.747 132 L CB -0.704 41.471 42.059 0.194 0.000 0.896 132 L HN 0.286 nan 8.230 nan 0.000 0.432 133 R N -1.401 119.196 120.500 0.162 0.000 2.083 133 R HA -0.253 4.087 4.340 -0.000 0.000 0.237 133 R C 2.354 178.754 176.300 0.166 0.000 1.137 133 R CA 2.025 58.202 56.100 0.128 0.000 0.951 133 R CB -0.657 29.717 30.300 0.125 0.000 0.851 133 R HN 0.462 nan 8.270 nan 0.000 0.434 134 F N 0.394 120.379 119.950 0.059 0.000 2.069 134 F HA -0.249 4.278 4.527 -0.000 0.000 0.298 134 F C 1.473 177.303 175.800 0.050 0.000 1.113 134 F CA 1.585 59.581 58.000 -0.007 0.000 1.214 134 F CB -0.701 38.212 39.000 -0.145 0.000 0.978 134 F HN 0.034 nan 8.300 nan 0.000 0.474 135 Y N 0.341 120.571 120.300 -0.117 0.000 2.314 135 Y HA -0.130 4.420 4.550 -0.000 0.000 0.293 135 Y C 2.611 178.619 175.900 0.180 0.000 1.129 135 Y CA 1.370 59.422 58.100 -0.079 0.000 1.201 135 Y CB -0.848 37.546 38.460 -0.109 0.000 0.999 135 Y HN 0.135 nan 8.280 nan 0.000 0.541 136 Q N -0.076 119.809 119.800 0.141 0.000 2.167 136 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 136 Q C 1.235 177.343 176.000 0.181 0.000 0.970 136 Q CA 0.992 56.873 55.803 0.130 0.000 0.855 136 Q CB -0.215 28.518 28.738 -0.008 0.000 0.911 136 Q HN 0.503 nan 8.270 nan 0.000 0.438 137 N N -0.808 117.971 118.700 0.132 0.000 2.373 137 N HA -0.042 4.698 4.740 -0.000 0.000 0.181 137 N C -0.063 175.492 175.510 0.075 0.000 1.082 137 N CA -0.070 53.031 53.050 0.085 0.000 0.885 137 N CB 0.073 38.606 38.487 0.076 0.000 0.977 137 N HN 0.211 nan 8.380 nan 0.000 0.462 138 W N 2.970 124.207 121.300 -0.104 0.000 2.210 138 W HA 0.129 4.789 4.660 -0.000 0.000 0.330 138 W C -0.437 175.996 176.519 -0.143 0.000 1.334 138 W CA 0.065 57.308 57.345 -0.170 0.000 1.227 138 W CB 0.592 29.888 29.460 -0.274 0.000 1.178 138 W HN -0.125 nan 8.180 nan 0.000 0.560 139 Q N 7.273 126.487 119.800 -0.977 0.000 2.331 139 Q HA 0.343 4.683 4.340 -0.000 0.000 0.267 139 Q C -2.123 172.952 176.000 -1.541 0.000 1.006 139 Q CA -2.169 53.006 55.803 -1.046 0.000 0.818 139 Q CB 1.343 29.760 28.738 -0.536 0.000 1.276 139 Q HN 0.342 nan 8.270 nan 0.000 0.450 140 P HA 0.097 nan 4.420 nan 0.000 0.269 140 P C -0.157 176.741 177.300 -0.671 0.000 1.209 140 P CA 0.068 62.502 63.100 -1.109 0.000 0.776 140 P CB 0.804 32.048 31.700 -0.760 0.000 0.876 141 A N 1.864 124.298 122.820 -0.643 0.000 2.081 141 A HA 0.140 4.460 4.320 -0.000 0.000 0.214 141 A C 0.088 176.987 177.584 -1.142 0.000 1.158 141 A CA 0.733 52.145 52.037 -1.042 0.000 0.724 141 A CB -0.154 17.814 19.000 -1.721 0.000 0.826 141 A HN 0.536 nan 8.150 nan 0.000 0.463 142 W N -2.738 118.511 121.300 -0.086 0.000 3.042 142 W HA 0.641 5.301 4.660 -0.000 0.000 0.342 142 W C -0.015 176.444 176.519 -0.099 0.000 1.240 142 W CA -1.209 56.089 57.345 -0.078 0.000 1.166 142 W CB 0.968 30.396 29.460 -0.053 0.000 1.469 142 W HN 0.124 nan 8.180 nan 0.000 0.579 143 A N 2.156 125.064 122.820 0.148 0.000 2.346 143 A HA 0.593 4.913 4.320 -0.000 0.000 0.252 143 A C -2.261 175.326 177.584 0.005 0.000 1.089 143 A CA -0.858 51.200 52.037 0.036 0.000 0.797 143 A CB -0.730 18.289 19.000 0.033 0.000 1.047 143 A HN 0.143 nan 8.150 nan 0.000 0.494 144 P HA 0.297 nan 4.420 nan 0.000 0.269 144 P C 0.793 177.953 177.300 -0.233 0.000 1.209 144 P CA 1.570 64.480 63.100 -0.317 0.000 0.776 144 P CB 0.537 31.962 31.700 -0.459 0.000 0.876 145 G N 1.503 110.117 108.800 -0.310 0.000 2.179 145 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.257 145 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.257 145 G C 0.681 175.520 174.900 -0.103 0.000 1.010 145 G CA 0.798 45.868 45.100 -0.049 0.000 0.736 145 G HN 0.684 nan 8.290 nan 0.000 0.513 146 T N -4.933 109.525 114.554 -0.161 0.000 3.019 146 T HA 0.439 4.789 4.350 -0.000 0.000 0.247 146 T C 0.599 175.145 174.700 -0.256 0.000 0.992 146 T CA 0.838 62.862 62.100 -0.128 0.000 1.036 146 T CB 0.617 69.455 68.868 -0.049 0.000 1.063 146 T HN 0.296 nan 8.240 nan 0.000 0.476 147 Q N 0.890 120.488 119.800 -0.337 0.000 2.372 147 Q HA 0.484 4.824 4.340 -0.000 0.000 0.273 147 Q C -1.361 174.429 176.000 -0.350 0.000 1.078 147 Q CA -0.558 54.964 55.803 -0.469 0.000 0.806 147 Q CB 3.182 31.327 28.738 -0.988 0.000 1.332 147 Q HN 0.383 nan 8.270 nan 0.000 0.435 148 R N 2.063 122.392 120.500 -0.284 0.000 2.294 148 R HA 0.546 4.886 4.340 -0.000 0.000 0.319 148 R C -1.244 175.024 176.300 -0.054 0.000 0.984 148 R CA -0.571 55.452 56.100 -0.129 0.000 0.861 148 R CB 0.527 30.793 30.300 -0.058 0.000 1.104 148 R HN 0.470 nan 8.270 nan 0.000 0.451 149 L N 5.975 127.235 121.223 0.061 0.000 2.427 149 L HA 0.265 4.605 4.340 -0.000 0.000 0.264 149 L C -1.351 175.553 176.870 0.058 0.000 0.989 149 L CA -0.712 54.190 54.840 0.103 0.000 0.865 149 L CB 0.954 43.161 42.059 0.246 0.000 1.209 149 L HN 0.621 nan 8.230 nan 0.000 0.430 150 Y N 4.705 124.881 120.300 -0.206 0.000 2.895 150 Y HA 0.333 4.883 4.550 -0.000 0.000 0.334 150 Y C 0.059 175.756 175.900 -0.339 0.000 1.261 150 Y CA 0.982 58.727 58.100 -0.592 0.000 1.560 150 Y CB 0.422 38.611 38.460 -0.453 0.000 1.253 150 Y HN 0.798 nan 8.280 nan 0.000 0.582 151 A N 5.663 127.990 122.820 -0.821 0.000 2.491 151 A HA 0.298 4.618 4.320 -0.000 0.000 0.293 151 A C -0.048 177.426 177.584 -0.184 0.000 1.047 151 A CA -0.896 50.978 52.037 -0.272 0.000 0.735 151 A CB 0.792 19.794 19.000 0.003 0.000 1.281 151 A HN 0.780 nan 8.150 nan 0.000 0.398 152 N N 1.169 119.827 118.700 -0.070 0.000 2.223 152 N HA -0.148 4.592 4.740 -0.000 0.000 0.185 152 N C 2.002 177.582 175.510 0.116 0.000 1.016 152 N CA 1.948 55.033 53.050 0.058 0.000 0.863 152 N CB -0.100 38.491 38.487 0.173 0.000 0.983 152 N HN 0.839 nan 8.380 nan 0.000 0.429 153 S N -1.094 114.695 115.700 0.148 0.000 2.515 153 S HA 0.045 4.515 4.470 -0.000 0.000 0.231 153 S C 1.995 176.771 174.600 0.293 0.000 0.987 153 S CA 0.891 59.251 58.200 0.266 0.000 0.936 153 S CB -0.012 63.379 63.200 0.318 0.000 0.766 153 S HN 0.195 nan 8.310 nan 0.000 0.528 154 S N 1.186 117.003 115.700 0.195 0.000 2.339 154 S HA 0.249 4.719 4.470 -0.000 0.000 0.213 154 S C 1.634 176.327 174.600 0.156 0.000 1.033 154 S CA 0.478 58.784 58.200 0.177 0.000 0.950 154 S CB -0.545 62.775 63.200 0.199 0.000 0.893 154 S HN 0.570 nan 8.310 nan 0.000 0.492 155 I N 1.245 121.908 120.570 0.156 0.000 2.493 155 I HA 0.012 4.182 4.170 -0.000 0.000 0.254 155 I C 2.097 178.293 176.117 0.132 0.000 1.160 155 I CA 1.129 62.508 61.300 0.132 0.000 1.445 155 I CB -0.566 37.494 38.000 0.099 0.000 1.086 155 I HN 0.480 nan 8.210 nan 0.000 0.433 156 G N 0.982 109.828 108.800 0.076 0.000 2.418 156 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.217 156 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.217 156 G C 1.527 176.384 174.900 -0.073 0.000 1.158 156 G CA 0.801 45.880 45.100 -0.035 0.000 0.771 156 G HN 0.381 nan 8.290 nan 0.000 0.545 157 L N -0.284 120.947 121.223 0.014 0.000 2.093 157 L HA 0.181 4.521 4.340 -0.000 0.000 0.208 157 L C 2.402 179.216 176.870 -0.092 0.000 1.085 157 L CA 1.325 56.108 54.840 -0.097 0.000 0.755 157 L CB -0.714 41.239 42.059 -0.177 0.000 0.904 157 L HN 0.220 nan 8.230 nan 0.000 0.435 158 F N 0.468 120.351 119.950 -0.113 0.000 2.091 158 F HA -0.109 4.418 4.527 -0.000 0.000 0.299 158 F C 2.163 177.894 175.800 -0.115 0.000 1.103 158 F CA 1.796 59.729 58.000 -0.111 0.000 1.228 158 F CB -1.061 37.885 39.000 -0.090 0.000 0.984 158 F HN 0.116 nan 8.300 nan 0.000 0.477 159 G N -0.301 108.340 108.800 -0.264 0.000 2.421 159 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 159 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 159 G C 1.840 176.580 174.900 -0.267 0.000 1.171 159 G CA 0.996 45.929 45.100 -0.278 0.000 0.775 159 G HN 0.662 nan 8.290 nan 0.000 0.543 160 A N 0.401 123.012 122.820 -0.349 0.000 1.933 160 A HA 0.114 4.434 4.320 -0.000 0.000 0.218 160 A C 2.412 179.826 177.584 -0.284 0.000 1.175 160 A CA 1.281 53.137 52.037 -0.302 0.000 0.628 160 A CB -0.320 18.466 19.000 -0.356 0.000 0.814 160 A HN 0.366 nan 8.150 nan 0.000 0.444 161 L N -1.221 119.800 121.223 -0.336 0.000 2.209 161 L HA -0.034 4.306 4.340 -0.000 0.000 0.207 161 L C 2.975 179.609 176.870 -0.394 0.000 1.094 161 L CA 0.718 55.370 54.840 -0.312 0.000 0.790 161 L CB -0.550 41.357 42.059 -0.253 0.000 0.932 161 L HN 0.411 nan 8.230 nan 0.000 0.447 162 A N 0.496 122.993 122.820 -0.538 0.000 1.972 162 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 162 A C 2.104 179.493 177.584 -0.324 0.000 1.169 162 A CA 1.865 53.556 52.037 -0.577 0.000 0.635 162 A CB -0.661 17.836 19.000 -0.838 0.000 0.810 162 A HN 0.341 nan 8.150 nan 0.000 0.446 163 V N -4.033 115.747 119.914 -0.222 0.000 3.649 163 V HA 0.092 4.211 4.120 -0.000 0.000 0.275 163 V C 1.623 177.655 176.094 -0.104 0.000 1.281 163 V CA 0.756 62.968 62.300 -0.146 0.000 1.143 163 V CB -0.391 31.365 31.823 -0.112 0.000 0.892 163 V HN 0.203 nan 8.190 nan 0.000 0.441 164 K N 1.586 121.928 120.400 -0.097 0.000 2.032 164 K HA -0.038 4.282 4.320 -0.000 0.000 0.209 164 K C 0.212 176.814 176.600 0.003 0.000 1.048 164 K CA 1.878 58.142 56.287 -0.038 0.000 0.927 164 K CB -1.881 30.622 32.500 0.005 0.000 0.712 164 K HN 0.456 nan 8.250 nan 0.000 0.441 165 P HA -0.125 nan 4.420 nan 0.000 0.216 165 P C 1.479 178.779 177.300 -0.000 0.000 1.150 165 P CA 1.660 64.787 63.100 0.045 0.000 0.837 165 P CB -0.072 31.677 31.700 0.081 0.000 0.786 166 S N -1.557 114.126 115.700 -0.028 0.000 2.447 166 S HA 0.033 4.503 4.470 -0.000 0.000 0.233 166 S C 1.896 176.470 174.600 -0.044 0.000 1.006 166 S CA 1.020 59.194 58.200 -0.044 0.000 0.957 166 S CB -1.531 61.626 63.200 -0.072 0.000 0.773 166 S HN 0.301 nan 8.310 nan 0.000 0.507 167 G N 0.668 109.444 108.800 -0.041 0.000 2.189 167 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.267 167 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.267 167 G C 0.011 174.881 174.900 -0.051 0.000 0.975 167 G CA 0.654 45.730 45.100 -0.040 0.000 0.644 167 G HN 0.588 nan 8.290 nan 0.000 0.537 168 L N 1.438 122.621 121.223 -0.066 0.000 2.421 168 L HA 0.582 4.922 4.340 -0.000 0.000 0.263 168 L C 1.473 178.297 176.870 -0.077 0.000 1.122 168 L CA -0.283 54.511 54.840 -0.078 0.000 0.804 168 L CB 1.320 43.315 42.059 -0.106 0.000 1.150 168 L HN 0.373 nan 8.230 nan 0.000 0.457 169 S N 0.229 115.887 115.700 -0.070 0.000 2.600 169 S HA 0.066 4.536 4.470 -0.000 0.000 0.265 169 S C 0.803 175.372 174.600 -0.053 0.000 1.325 169 S CA -0.403 57.771 58.200 -0.044 0.000 1.002 169 S CB 0.505 63.686 63.200 -0.032 0.000 0.921 169 S HN 0.538 nan 8.310 nan 0.000 0.554 170 F N 1.129 120.988 119.950 -0.152 0.000 2.095 170 F HA -0.080 4.447 4.527 -0.000 0.000 0.298 170 F C 2.510 178.194 175.800 -0.194 0.000 1.104 170 F CA 2.189 60.081 58.000 -0.180 0.000 1.232 170 F CB -0.467 38.426 39.000 -0.179 0.000 0.987 170 F HN 0.940 nan 8.300 nan 0.000 0.475 171 E N -0.318 119.839 120.200 -0.071 0.000 2.051 171 E HA -0.276 4.074 4.350 -0.000 0.000 0.192 171 E C 2.239 178.681 176.600 -0.263 0.000 0.991 171 E CA 1.531 57.833 56.400 -0.164 0.000 0.799 171 E CB -0.267 29.423 29.700 -0.016 0.000 0.748 171 E HN 0.585 nan 8.360 nan 0.000 0.449 172 Q N -0.188 119.501 119.800 -0.185 0.000 2.061 172 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 172 Q C 2.213 178.058 176.000 -0.258 0.000 0.984 172 Q CA 1.536 57.233 55.803 -0.176 0.000 0.846 172 Q CB -0.188 28.479 28.738 -0.119 0.000 0.902 172 Q HN 0.389 nan 8.270 nan 0.000 0.421 173 A N 0.537 123.170 122.820 -0.312 0.000 1.877 173 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 173 A C 2.017 179.314 177.584 -0.478 0.000 1.186 173 A CA 1.650 53.477 52.037 -0.350 0.000 0.620 173 A CB -0.519 18.265 19.000 -0.361 0.000 0.822 173 A HN 0.377 nan 8.150 nan 0.000 0.443 174 M N -0.195 118.979 119.600 -0.710 0.000 2.117 174 M HA -0.189 4.291 4.480 -0.000 0.000 0.262 174 M C 2.143 177.857 176.300 -0.978 0.000 1.065 174 M CA 1.982 56.726 55.300 -0.928 0.000 1.114 174 M CB -0.564 31.313 32.600 -1.205 0.000 1.361 174 M HN 0.527 nan 8.290 nan 0.000 0.408 175 Q N -1.085 118.267 119.800 -0.746 0.000 2.020 175 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 175 Q C 1.956 177.777 176.000 -0.298 0.000 0.982 175 Q CA 2.368 57.874 55.803 -0.494 0.000 0.838 175 Q CB -0.410 28.159 28.738 -0.282 0.000 0.899 175 Q HN 0.775 nan 8.270 nan 0.000 0.423 176 T N -1.965 112.437 114.554 -0.254 0.000 2.985 176 T HA 0.014 4.364 4.350 -0.000 0.000 0.266 176 T C 1.662 176.275 174.700 -0.145 0.000 1.076 176 T CA 0.536 62.537 62.100 -0.165 0.000 1.135 176 T CB 0.044 68.832 68.868 -0.134 0.000 0.890 176 T HN 0.132 nan 8.240 nan 0.000 0.480 177 R N -0.134 120.250 120.500 -0.192 0.000 2.282 177 R HA 0.378 4.718 4.340 -0.000 0.000 0.195 177 R C 1.523 177.767 176.300 -0.094 0.000 0.909 177 R CA 0.245 56.264 56.100 -0.136 0.000 1.039 177 R CB 0.431 30.640 30.300 -0.153 0.000 1.015 177 R HN 0.300 nan 8.270 nan 0.000 0.513 178 V N -1.019 118.808 119.914 -0.146 0.000 3.054 178 V HA 0.024 4.144 4.120 -0.000 0.000 0.227 178 V C 1.396 177.567 176.094 0.128 0.000 1.252 178 V CA 0.409 62.708 62.300 -0.001 0.000 1.279 178 V CB -0.331 31.470 31.823 -0.036 0.000 1.118 178 V HN -0.028 nan 8.190 nan 0.000 0.504 179 F N 1.611 121.479 119.950 -0.137 0.000 2.069 179 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 179 F C 2.622 178.330 175.800 -0.153 0.000 1.113 179 F CA 1.611 59.492 58.000 -0.198 0.000 1.214 179 F CB -1.257 37.516 39.000 -0.379 0.000 0.978 179 F HN 0.209 nan 8.300 nan 0.000 0.474 180 Q N -0.281 119.543 119.800 0.040 0.000 2.050 180 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 180 Q C -0.316 175.684 176.000 0.001 0.000 0.980 180 Q CA 1.776 57.566 55.803 -0.021 0.000 0.840 180 Q CB -1.500 27.203 28.738 -0.059 0.000 0.898 180 Q HN 0.272 nan 8.270 nan 0.000 0.424 181 P HA -0.145 nan 4.420 nan 0.000 0.219 181 P C 0.623 177.952 177.300 0.047 0.000 1.146 181 P CA 1.184 64.298 63.100 0.023 0.000 0.808 181 P CB 0.062 31.777 31.700 0.025 0.000 0.779 182 L N -1.402 119.874 121.223 0.088 0.000 2.592 182 L HA 0.145 4.485 4.340 -0.000 0.000 0.227 182 L C 0.383 177.300 176.870 0.078 0.000 1.127 182 L CA 0.090 54.999 54.840 0.116 0.000 0.884 182 L CB -0.656 41.542 42.059 0.232 0.000 1.065 182 L HN -0.047 nan 8.230 nan 0.000 0.457 183 K N 0.965 121.386 120.400 0.035 0.000 3.096 183 K HA -0.169 4.151 4.320 -0.000 0.000 0.266 183 K C -0.312 176.275 176.600 -0.021 0.000 1.043 183 K CA 0.384 56.669 56.287 -0.003 0.000 0.758 183 K CB -1.738 30.767 32.500 0.007 0.000 1.260 183 K HN 0.333 nan 8.250 nan 0.000 0.481 184 L N 1.368 122.560 121.223 -0.051 0.000 2.389 184 L HA 0.134 4.474 4.340 -0.000 0.000 0.265 184 L C 1.022 177.716 176.870 -0.293 0.000 1.167 184 L CA -0.539 54.218 54.840 -0.139 0.000 1.045 184 L CB 0.187 42.127 42.059 -0.199 0.000 1.351 184 L HN 0.160 nan 8.230 nan 0.000 0.419 185 N N 0.402 118.953 118.700 -0.248 0.000 2.521 185 N HA -0.042 4.698 4.740 -0.000 0.000 0.188 185 N C 0.595 175.670 175.510 -0.724 0.000 1.146 185 N CA 0.738 53.529 53.050 -0.432 0.000 0.893 185 N CB 0.185 38.457 38.487 -0.358 0.000 0.975 185 N HN 0.513 nan 8.380 nan 0.000 0.451 186 H N -0.871 118.088 119.070 -0.185 0.000 2.676 186 H HA 0.270 4.826 4.556 -0.000 0.000 0.238 186 H C -0.393 174.808 175.328 -0.212 0.000 1.276 186 H CA -0.102 55.903 56.048 -0.073 0.000 0.983 186 H CB 0.352 30.110 29.762 -0.007 0.000 2.000 186 H HN -0.139 nan 8.280 nan 0.000 0.584 187 T N 0.831 115.036 114.554 -0.581 0.000 2.812 187 T HA 0.359 4.709 4.350 -0.000 0.000 0.282 187 T C -0.767 173.224 174.700 -1.181 0.000 0.990 187 T CA -0.455 61.131 62.100 -0.857 0.000 0.960 187 T CB 1.460 69.573 68.868 -1.259 0.000 0.948 187 T HN 0.239 nan 8.240 nan 0.000 0.438 188 W N 1.688 122.657 121.300 -0.551 0.000 3.217 188 W HA 0.545 5.205 4.660 0.000 0.000 0.323 188 W C 0.544 176.941 176.519 -0.203 0.000 1.216 188 W CA -0.790 56.382 57.345 -0.289 0.000 1.194 188 W CB 1.141 30.445 29.460 -0.261 0.000 1.397 188 W HN 0.498 nan 8.180 nan 0.000 0.537 189 I N 1.301 122.001 120.570 0.216 0.000 2.585 189 I HA -0.001 4.169 4.170 -0.000 0.000 0.254 189 I C -0.024 176.125 176.117 0.054 0.000 1.129 189 I CA 0.794 62.154 61.300 0.101 0.000 1.455 189 I CB -0.008 38.061 38.000 0.116 0.000 1.111 189 I HN 0.333 nan 8.210 nan 0.000 0.433 190 N N 0.017 118.788 118.700 0.118 0.000 2.483 190 N HA 0.287 5.026 4.740 -0.000 0.000 0.267 190 N C -0.927 174.496 175.510 -0.145 0.000 0.998 190 N CA -0.344 52.696 53.050 -0.017 0.000 0.918 190 N CB 2.339 40.822 38.487 -0.007 0.000 1.215 190 N HN -0.219 nan 8.380 nan 0.000 0.500 191 V N 4.400 124.128 119.914 -0.310 0.000 2.450 191 V HA 0.135 4.255 4.120 -0.000 0.000 0.281 191 V C -1.384 174.377 176.094 -0.556 0.000 1.019 191 V CA -0.823 61.151 62.300 -0.544 0.000 1.062 191 V CB -0.202 31.241 31.823 -0.634 0.000 0.979 191 V HN 0.611 nan 8.190 nan 0.000 0.477 192 P HA 0.283 nan 4.420 nan 0.000 0.276 192 P C -2.329 174.740 177.300 -0.385 0.000 1.252 192 P CA -1.832 60.893 63.100 -0.626 0.000 0.802 192 P CB 0.663 31.830 31.700 -0.888 0.000 1.035 193 P HA -0.190 nan 4.420 nan 0.000 0.216 193 P C 1.520 178.742 177.300 -0.131 0.000 1.153 193 P CA 2.270 65.281 63.100 -0.148 0.000 0.858 193 P CB -0.504 31.133 31.700 -0.105 0.000 0.789 194 A N -0.284 122.445 122.820 -0.152 0.000 2.070 194 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 194 A C 1.962 179.494 177.584 -0.085 0.000 1.159 194 A CA 1.490 53.469 52.037 -0.097 0.000 0.656 194 A CB -0.769 18.183 19.000 -0.079 0.000 0.800 194 A HN 0.137 nan 8.150 nan 0.000 0.453 195 E N -0.582 119.524 120.200 -0.158 0.000 2.474 195 E HA 0.003 4.353 4.350 -0.000 0.000 0.195 195 E C 1.293 177.849 176.600 -0.073 0.000 1.039 195 E CA 0.077 56.411 56.400 -0.111 0.000 0.881 195 E CB -0.005 29.579 29.700 -0.193 0.000 0.970 195 E HN 0.744 nan 8.360 nan 0.000 0.486 196 E N 1.370 121.530 120.200 -0.066 0.000 2.171 196 E HA -0.225 4.125 4.350 -0.000 0.000 0.197 196 E C 1.952 178.582 176.600 0.050 0.000 0.997 196 E CA 1.390 57.797 56.400 0.013 0.000 0.810 196 E CB -0.112 29.593 29.700 0.008 0.000 0.738 196 E HN 0.241 nan 8.360 nan 0.000 0.467 197 K N 0.281 120.702 120.400 0.034 0.000 2.362 197 K HA -0.089 4.231 4.320 -0.000 0.000 0.200 197 K C 1.016 177.649 176.600 0.055 0.000 1.046 197 K CA 1.572 57.889 56.287 0.050 0.000 0.952 197 K CB -0.054 32.468 32.500 0.037 0.000 0.753 197 K HN 0.061 nan 8.250 nan 0.000 0.466 198 N N -0.461 118.267 118.700 0.047 0.000 2.254 198 N HA -0.002 4.738 4.740 -0.000 0.000 0.190 198 N C -0.756 174.799 175.510 0.075 0.000 1.107 198 N CA -0.402 52.675 53.050 0.043 0.000 0.869 198 N CB 0.263 38.761 38.487 0.017 0.000 0.983 198 N HN 0.190 nan 8.380 nan 0.000 0.487 199 Y N 2.478 122.713 120.300 -0.108 0.000 2.584 199 Y HA 0.282 4.832 4.550 -0.000 0.000 0.351 199 Y C 0.419 176.235 175.900 -0.139 0.000 1.030 199 Y CA -1.355 56.640 58.100 -0.174 0.000 1.332 199 Y CB 0.167 38.459 38.460 -0.281 0.000 1.148 199 Y HN 0.007 nan 8.280 nan 0.000 0.528 200 A N 6.139 129.024 122.820 0.109 0.000 2.448 200 A HA 0.010 4.330 4.320 -0.000 0.000 0.239 200 A C -1.091 176.513 177.584 0.033 0.000 1.080 200 A CA -0.135 51.929 52.037 0.045 0.000 0.779 200 A CB 0.295 19.253 19.000 -0.070 0.000 1.026 200 A HN 0.928 nan 8.150 nan 0.000 0.499 201 W N 0.099 121.408 121.300 0.015 0.000 2.381 201 W HA 0.510 5.170 4.660 -0.000 0.000 0.329 201 W C 0.789 177.017 176.519 -0.486 0.000 1.157 201 W CA 0.415 57.570 57.345 -0.317 0.000 1.240 201 W CB 1.409 30.532 29.460 -0.561 0.000 1.199 201 W HN 0.933 nan 8.180 nan 0.000 0.579 202 G N 1.235 109.824 108.800 -0.350 0.000 2.451 202 G HA2 0.531 4.491 3.960 -0.000 0.000 0.303 202 G HA3 0.531 4.491 3.960 -0.000 0.000 0.303 202 G C -2.153 172.350 174.900 -0.663 0.000 1.166 202 G CA -0.448 44.165 45.100 -0.811 0.000 0.884 202 G HN 0.413 nan 8.290 nan 0.000 0.514 203 Y N -0.196 120.006 120.300 -0.163 0.000 2.361 203 Y HA 0.569 5.119 4.550 -0.000 0.000 0.337 203 Y C 0.435 176.322 175.900 -0.021 0.000 0.965 203 Y CA -0.818 57.249 58.100 -0.056 0.000 1.091 203 Y CB 2.373 40.807 38.460 -0.043 0.000 1.182 203 Y HN 0.486 nan 8.280 nan 0.000 0.450 204 R N 2.957 123.517 120.500 0.100 0.000 2.502 204 R HA 0.265 4.605 4.340 -0.000 0.000 0.298 204 R C -0.812 175.531 176.300 0.072 0.000 1.018 204 R CA -0.380 55.768 56.100 0.079 0.000 0.899 204 R CB 0.832 31.165 30.300 0.055 0.000 1.181 204 R HN 0.813 nan 8.270 nan 0.000 0.444 205 E N 2.614 122.855 120.200 0.067 0.000 2.476 205 E HA -0.232 4.118 4.350 -0.000 0.000 0.251 205 E C 0.555 177.188 176.600 0.055 0.000 1.130 205 E CA 1.233 57.662 56.400 0.048 0.000 0.736 205 E CB -1.584 28.136 29.700 0.033 0.000 1.298 205 E HN 1.186 nan 8.360 nan 0.000 0.400 206 G N -0.335 108.517 108.800 0.088 0.000 2.196 206 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.268 206 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.268 206 G C 0.234 175.225 174.900 0.151 0.000 0.975 206 G CA 1.212 46.372 45.100 0.100 0.000 0.648 206 G HN 0.359 nan 8.290 nan 0.000 0.538 207 K N 0.553 121.019 120.400 0.111 0.000 2.156 207 K HA 0.683 5.003 4.320 -0.000 0.000 0.271 207 K C 0.439 177.003 176.600 -0.060 0.000 0.995 207 K CA -0.053 56.251 56.287 0.028 0.000 0.890 207 K CB 1.770 34.262 32.500 -0.014 0.000 1.073 207 K HN 0.416 nan 8.250 nan 0.000 0.454 208 A N 2.533 125.213 122.820 -0.233 0.000 2.409 208 A HA 0.410 4.730 4.320 -0.000 0.000 0.267 208 A C -0.013 177.403 177.584 -0.280 0.000 1.127 208 A CA -0.403 51.292 52.037 -0.570 0.000 0.795 208 A CB -0.174 18.303 19.000 -0.871 0.000 1.061 208 A HN 0.558 nan 8.150 nan 0.000 0.502 209 V N 0.846 120.701 119.914 -0.099 0.000 3.114 209 V HA 0.713 4.832 4.120 -0.000 0.000 0.308 209 V C -0.732 175.453 176.094 0.152 0.000 1.168 209 V CA -0.862 61.493 62.300 0.091 0.000 1.015 209 V CB 1.369 33.230 31.823 0.063 0.000 1.050 209 V HN 0.959 nan 8.190 nan 0.000 0.433 210 H N -0.045 119.134 119.070 0.182 0.000 2.747 210 H HA 0.679 5.235 4.556 -0.000 0.000 0.371 210 H C -0.594 174.818 175.328 0.139 0.000 1.161 210 H CA -0.922 55.174 56.048 0.080 0.000 1.167 210 H CB 2.287 31.952 29.762 -0.162 0.000 1.732 210 H HN 0.818 nan 8.280 nan 0.000 0.544 211 V N 2.524 122.616 119.914 0.297 0.000 2.788 211 V HA -0.015 4.105 4.120 -0.000 0.000 0.307 211 V C -0.249 175.956 176.094 0.186 0.000 1.069 211 V CA 0.379 62.810 62.300 0.219 0.000 1.173 211 V CB 0.658 32.612 31.823 0.219 0.000 0.925 211 V HN 0.762 nan 8.190 nan 0.000 0.492 212 S N 8.171 123.964 115.700 0.156 0.000 2.610 212 S HA 0.512 4.982 4.470 -0.000 0.000 0.273 212 S C -2.320 172.365 174.600 0.142 0.000 1.274 212 S CA -0.817 57.461 58.200 0.130 0.000 1.023 212 S CB 1.082 64.340 63.200 0.098 0.000 0.962 212 S HN 0.882 nan 8.310 nan 0.000 0.523 213 P HA 0.426 nan 4.420 nan 0.000 0.269 213 P C -0.166 177.193 177.300 0.097 0.000 1.215 213 P CA -0.178 62.974 63.100 0.088 0.000 0.780 213 P CB 0.445 32.176 31.700 0.050 0.000 0.898 214 G N -0.392 108.462 108.800 0.089 0.000 2.646 214 G HA2 0.542 4.502 3.960 -0.000 0.000 0.291 214 G HA3 0.542 4.502 3.960 -0.000 0.000 0.291 214 G C -1.367 173.545 174.900 0.021 0.000 1.445 214 G CA -0.470 44.685 45.100 0.092 0.000 0.814 214 G HN 0.551 nan 8.290 nan 0.000 0.495 215 A N 0.337 123.159 122.820 0.003 0.000 2.511 215 A HA 0.560 4.880 4.320 -0.000 0.000 0.242 215 A C 1.379 178.925 177.584 -0.063 0.000 1.069 215 A CA 0.385 52.403 52.037 -0.032 0.000 0.763 215 A CB -0.330 18.652 19.000 -0.029 0.000 1.001 215 A HN 1.747 nan 8.150 nan 0.000 0.498 216 L N 0.432 121.580 121.223 -0.124 0.000 4.001 216 L HA -0.316 4.024 4.340 -0.000 0.000 0.413 216 L C 1.174 177.827 176.870 -0.362 0.000 1.185 216 L CA 0.653 55.366 54.840 -0.212 0.000 0.963 216 L CB -1.733 40.263 42.059 -0.104 0.000 1.976 216 L HN 1.018 nan 8.230 nan 0.000 0.939 217 D N 0.169 120.322 120.400 -0.411 0.000 2.097 217 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 217 D C 1.966 177.841 176.300 -0.709 0.000 0.984 217 D CA 1.410 54.906 54.000 -0.839 0.000 0.826 217 D CB -0.128 40.395 40.800 -0.462 0.000 0.973 217 D HN 0.425 nan 8.370 nan 0.000 0.460 218 A N 0.871 123.449 122.820 -0.403 0.000 1.908 218 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 218 A C 2.124 179.515 177.584 -0.321 0.000 1.181 218 A CA 2.044 53.929 52.037 -0.253 0.000 0.627 218 A CB -0.728 18.207 19.000 -0.109 0.000 0.818 218 A HN 0.231 nan 8.150 nan 0.000 0.445 219 E N -0.395 119.417 120.200 -0.647 0.000 2.152 219 E HA 0.103 4.453 4.350 -0.000 0.000 0.192 219 E C 1.953 178.404 176.600 -0.247 0.000 0.983 219 E CA 1.257 57.240 56.400 -0.694 0.000 0.818 219 E CB -0.232 28.963 29.700 -0.842 0.000 0.758 219 E HN 0.608 nan 8.360 nan 0.000 0.467 220 A N -0.439 122.220 122.820 -0.270 0.000 2.035 220 A HA 0.108 4.428 4.320 -0.000 0.000 0.208 220 A C 0.734 178.372 177.584 0.090 0.000 1.206 220 A CA 0.561 52.562 52.037 -0.060 0.000 0.773 220 A CB 0.047 19.065 19.000 0.030 0.000 0.878 220 A HN 0.403 nan 8.150 nan 0.000 0.469 221 Y N -4.333 115.994 120.300 0.044 0.000 3.075 221 Y HA 0.448 4.998 4.550 -0.000 0.000 0.270 221 Y C 0.801 176.727 175.900 0.045 0.000 1.071 221 Y CA -0.553 57.587 58.100 0.068 0.000 1.269 221 Y CB -0.475 38.032 38.460 0.079 0.000 1.291 221 Y HN -0.010 nan 8.280 nan 0.000 0.613 222 G N 0.762 109.511 108.800 -0.085 0.000 3.284 222 G HA2 0.380 4.340 3.960 -0.000 0.000 0.236 222 G HA3 0.380 4.340 3.960 -0.000 0.000 0.236 222 G C -0.268 174.618 174.900 -0.025 0.000 1.158 222 G CA 0.072 45.144 45.100 -0.046 0.000 0.774 222 G HN 0.117 nan 8.290 nan 0.000 0.545 223 V N 0.512 120.412 119.914 -0.023 0.000 2.607 223 V HA 0.426 4.546 4.120 -0.000 0.000 0.289 223 V C -0.294 175.709 176.094 -0.152 0.000 1.053 223 V CA -0.468 61.763 62.300 -0.116 0.000 0.996 223 V CB 1.535 33.210 31.823 -0.247 0.000 0.995 223 V HN 0.144 nan 8.190 nan 0.000 0.476 224 K N 2.405 122.671 120.400 -0.222 0.000 2.270 224 K HA 0.789 5.109 4.320 -0.000 0.000 0.255 224 K C -0.540 175.924 176.600 -0.227 0.000 0.936 224 K CA -0.185 55.960 56.287 -0.237 0.000 0.809 224 K CB 2.003 34.260 32.500 -0.406 0.000 1.131 224 K HN 0.705 nan 8.250 nan 0.000 0.427 225 S N 0.209 115.846 115.700 -0.105 0.000 2.625 225 S HA 0.608 5.078 4.470 -0.000 0.000 0.271 225 S C -1.158 173.507 174.600 0.108 0.000 1.161 225 S CA -0.719 57.434 58.200 -0.078 0.000 0.820 225 S CB 0.960 64.067 63.200 -0.155 0.000 1.137 225 S HN 0.676 nan 8.310 nan 0.000 0.470 226 T N 0.242 114.861 114.554 0.109 0.000 2.927 226 T HA 0.510 4.860 4.350 -0.000 0.000 0.281 226 T C 1.239 176.052 174.700 0.189 0.000 0.998 226 T CA -0.531 61.680 62.100 0.184 0.000 1.019 226 T CB 0.798 69.722 68.868 0.093 0.000 1.061 226 T HN 0.451 nan 8.240 nan 0.000 0.518 227 I N 0.685 121.382 120.570 0.212 0.000 2.493 227 I HA -0.039 4.131 4.170 -0.000 0.000 0.254 227 I C 2.263 178.525 176.117 0.242 0.000 1.160 227 I CA 1.394 62.828 61.300 0.223 0.000 1.445 227 I CB -0.629 37.524 38.000 0.255 0.000 1.086 227 I HN 0.801 nan 8.210 nan 0.000 0.433 228 E N -0.100 120.146 120.200 0.076 0.000 2.046 228 E HA -0.190 4.160 4.350 -0.000 0.000 0.190 228 E C 1.650 178.347 176.600 0.163 0.000 0.982 228 E CA 1.305 57.743 56.400 0.062 0.000 0.800 228 E CB -0.164 29.454 29.700 -0.136 0.000 0.756 228 E HN 0.463 nan 8.360 nan 0.000 0.449 229 D N 0.320 120.795 120.400 0.124 0.000 2.144 229 D HA -0.111 4.529 4.640 -0.000 0.000 0.200 229 D C 1.838 178.264 176.300 0.209 0.000 0.978 229 D CA 0.901 54.974 54.000 0.122 0.000 0.833 229 D CB -0.008 40.804 40.800 0.020 0.000 0.961 229 D HN 0.067 nan 8.370 nan 0.000 0.470 230 M N 0.281 120.021 119.600 0.233 0.000 2.229 230 M HA 0.017 4.497 4.480 -0.000 0.000 0.264 230 M C 2.197 178.686 176.300 0.315 0.000 1.063 230 M CA 0.583 56.079 55.300 0.327 0.000 1.114 230 M CB -1.004 31.769 32.600 0.288 0.000 1.387 230 M HN -0.031 nan 8.290 nan 0.000 0.420 231 A N 0.340 123.321 122.820 0.269 0.000 1.902 231 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 231 A C 2.346 180.009 177.584 0.132 0.000 1.181 231 A CA 1.457 53.610 52.037 0.192 0.000 0.623 231 A CB -0.559 18.586 19.000 0.242 0.000 0.818 231 A HN 0.456 nan 8.150 nan 0.000 0.443 232 R N -1.703 118.902 120.500 0.175 0.000 2.092 232 R HA -0.151 4.189 4.340 -0.000 0.000 0.231 232 R C 2.172 178.576 176.300 0.173 0.000 1.119 232 R CA 1.314 57.496 56.100 0.136 0.000 0.970 232 R CB -0.375 30.013 30.300 0.147 0.000 0.864 232 R HN 0.872 nan 8.270 nan 0.000 0.440 233 W N 1.076 122.402 121.300 0.043 0.000 2.355 233 W HA -0.195 4.465 4.660 0.000 0.000 0.309 233 W C 1.520 177.981 176.519 -0.097 0.000 1.206 233 W CA 1.142 58.504 57.345 0.029 0.000 1.284 233 W CB 0.010 29.543 29.460 0.123 0.000 1.145 233 W HN -0.124 nan 8.180 nan 0.000 0.502 234 V N 1.372 121.214 119.914 -0.120 0.000 2.343 234 V HA -0.346 3.774 4.120 -0.000 0.000 0.247 234 V C 2.375 178.126 176.094 -0.572 0.000 1.051 234 V CA 2.271 64.284 62.300 -0.478 0.000 1.036 234 V CB -1.076 30.598 31.823 -0.249 0.000 0.654 234 V HN 0.247 nan 8.190 nan 0.000 0.451 235 Q N -0.195 119.424 119.800 -0.302 0.000 2.135 235 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 235 Q C 2.467 178.279 176.000 -0.313 0.000 0.981 235 Q CA 1.969 57.608 55.803 -0.272 0.000 0.856 235 Q CB -0.259 28.394 28.738 -0.141 0.000 0.902 235 Q HN 0.619 nan 8.270 nan 0.000 0.425 236 S N 0.781 116.306 115.700 -0.292 0.000 2.383 236 S HA -0.064 4.406 4.470 -0.000 0.000 0.227 236 S C 1.499 175.839 174.600 -0.434 0.000 1.026 236 S CA 0.835 58.871 58.200 -0.273 0.000 0.981 236 S CB -0.126 62.984 63.200 -0.149 0.000 0.818 236 S HN 0.380 nan 8.310 nan 0.000 0.472 237 N N 1.057 119.322 118.700 -0.726 0.000 2.416 237 N HA 0.150 4.890 4.740 -0.000 0.000 0.177 237 N C 1.548 176.574 175.510 -0.807 0.000 1.036 237 N CA 0.432 52.975 53.050 -0.845 0.000 0.901 237 N CB -0.079 37.672 38.487 -1.227 0.000 0.976 237 N HN 0.329 nan 8.380 nan 0.000 0.444 238 L N 0.314 121.030 121.223 -0.846 0.000 2.109 238 L HA -0.009 4.331 4.340 -0.000 0.000 0.207 238 L C 1.033 177.726 176.870 -0.295 0.000 1.086 238 L CA 1.041 55.558 54.840 -0.539 0.000 0.760 238 L CB 0.133 41.914 42.059 -0.462 0.000 0.910 238 L HN -0.078 nan 8.230 nan 0.000 0.437 239 K N -0.504 119.730 120.400 -0.276 0.000 2.842 239 K HA 0.193 4.513 4.320 -0.000 0.000 0.176 239 K C -1.892 174.613 176.600 -0.158 0.000 1.080 239 K CA -1.194 54.985 56.287 -0.181 0.000 0.954 239 K CB 1.136 33.543 32.500 -0.155 0.000 1.203 239 K HN -0.151 nan 8.250 nan 0.000 0.611 240 P HA -0.146 nan 4.420 nan 0.000 0.222 240 P C 0.895 178.150 177.300 -0.076 0.000 1.147 240 P CA 0.818 63.849 63.100 -0.115 0.000 0.790 240 P CB 0.298 31.935 31.700 -0.105 0.000 0.780 241 L N -0.388 120.791 121.223 -0.073 0.000 2.465 241 L HA -0.049 4.291 4.340 -0.000 0.000 0.224 241 L C 1.698 178.538 176.870 -0.050 0.000 1.145 241 L CA 0.967 55.775 54.840 -0.054 0.000 0.834 241 L CB -0.772 41.256 42.059 -0.052 0.000 0.944 241 L HN -0.118 nan 8.230 nan 0.000 0.451 242 D N 0.037 120.401 120.400 -0.059 0.000 2.355 242 D HA 0.139 4.779 4.640 -0.000 0.000 0.218 242 D C 0.743 177.020 176.300 -0.038 0.000 1.004 242 D CA 0.476 54.446 54.000 -0.050 0.000 0.880 242 D CB 0.226 40.990 40.800 -0.061 0.000 0.911 242 D HN 0.223 nan 8.370 nan 0.000 0.528 243 I N 1.698 122.246 120.570 -0.037 0.000 2.396 243 I HA 0.028 4.198 4.170 -0.000 0.000 0.289 243 I C 1.301 177.409 176.117 -0.015 0.000 1.056 243 I CA -0.427 60.860 61.300 -0.021 0.000 1.365 243 I CB 1.001 38.992 38.000 -0.015 0.000 1.407 243 I HN -0.207 nan 8.210 nan 0.000 0.509 244 N N 4.250 122.944 118.700 -0.010 0.000 2.142 244 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 244 N C 0.200 175.706 175.510 -0.007 0.000 1.023 244 N CA 0.964 54.009 53.050 -0.009 0.000 0.852 244 N CB -0.081 38.401 38.487 -0.009 0.000 0.998 244 N HN 0.553 nan 8.380 nan 0.000 0.424 245 E N 1.570 121.768 120.200 -0.002 0.000 2.292 245 E HA 0.032 4.382 4.350 -0.000 0.000 0.265 245 E C 0.856 177.456 176.600 0.000 0.000 1.093 245 E CA 0.138 56.538 56.400 -0.001 0.000 0.922 245 E CB 0.520 30.222 29.700 0.003 0.000 1.001 245 E HN 0.190 nan 8.360 nan 0.000 0.444 246 K N 1.333 121.732 120.400 -0.003 0.000 2.044 246 K HA -0.204 4.116 4.320 -0.000 0.000 0.210 246 K C 1.937 178.539 176.600 0.003 0.000 1.049 246 K CA 1.985 58.271 56.287 -0.002 0.000 0.927 246 K CB -0.257 32.241 32.500 -0.003 0.000 0.713 246 K HN 0.608 nan 8.250 nan 0.000 0.443 247 T N -0.129 114.428 114.554 0.005 0.000 2.951 247 T HA -0.067 4.282 4.350 -0.000 0.000 0.268 247 T C 1.812 176.524 174.700 0.021 0.000 1.073 247 T CA 0.655 62.762 62.100 0.011 0.000 1.134 247 T CB -0.110 68.761 68.868 0.005 0.000 0.884 247 T HN 0.044 nan 8.240 nan 0.000 0.479 248 L N 1.079 122.315 121.223 0.021 0.000 2.095 248 L HA 0.164 4.504 4.340 -0.000 0.000 0.204 248 L C 2.770 179.661 176.870 0.035 0.000 1.080 248 L CA 1.676 56.541 54.840 0.041 0.000 0.759 248 L CB -0.980 41.108 42.059 0.048 0.000 0.914 248 L HN 0.367 nan 8.230 nan 0.000 0.439 249 Q N -0.789 119.020 119.800 0.015 0.000 2.061 249 Q HA -0.294 4.046 4.340 -0.000 0.000 0.204 249 Q C 2.163 178.166 176.000 0.004 0.000 0.984 249 Q CA 2.301 58.103 55.803 -0.002 0.000 0.846 249 Q CB -0.151 28.581 28.738 -0.011 0.000 0.902 249 Q HN 0.661 nan 8.270 nan 0.000 0.421 250 Q N -0.682 119.126 119.800 0.013 0.000 2.119 250 Q HA -0.089 4.251 4.340 -0.000 0.000 0.201 250 Q C 2.048 178.074 176.000 0.044 0.000 0.972 250 Q CA 1.203 57.019 55.803 0.021 0.000 0.847 250 Q CB -0.220 28.530 28.738 0.021 0.000 0.903 250 Q HN 0.586 nan 8.270 nan 0.000 0.433 251 G N 0.817 109.650 108.800 0.056 0.000 2.422 251 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 251 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 251 G C 1.393 176.359 174.900 0.111 0.000 1.146 251 G CA 0.550 45.704 45.100 0.090 0.000 0.769 251 G HN 0.230 nan 8.290 nan 0.000 0.547 252 I N 0.230 120.847 120.570 0.078 0.000 2.252 252 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 252 I C 3.020 179.169 176.117 0.053 0.000 1.102 252 I CA 1.130 62.465 61.300 0.059 0.000 1.385 252 I CB -0.263 37.714 38.000 -0.039 0.000 1.064 252 I HN 0.251 nan 8.210 nan 0.000 0.414 253 Q N 0.535 120.351 119.800 0.026 0.000 2.084 253 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 253 Q C 2.362 178.394 176.000 0.053 0.000 0.978 253 Q CA 1.369 57.180 55.803 0.014 0.000 0.844 253 Q CB -0.147 28.588 28.738 -0.005 0.000 0.898 253 Q HN 0.516 nan 8.270 nan 0.000 0.426 254 L N 0.076 121.354 121.223 0.092 0.000 2.131 254 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 254 L C 2.373 179.392 176.870 0.249 0.000 1.092 254 L CA 0.767 55.698 54.840 0.151 0.000 0.759 254 L CB -0.491 41.666 42.059 0.164 0.000 0.903 254 L HN 0.210 nan 8.230 nan 0.000 0.435 255 A N -0.851 122.115 122.820 0.244 0.000 2.121 255 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 255 A C 2.027 179.831 177.584 0.366 0.000 1.154 255 A CA 1.068 53.306 52.037 0.335 0.000 0.679 255 A CB -0.217 19.016 19.000 0.390 0.000 0.795 255 A HN 0.486 nan 8.150 nan 0.000 0.458 256 Q N -0.107 119.823 119.800 0.217 0.000 2.247 256 Q HA 0.201 4.541 4.340 -0.000 0.000 0.204 256 Q C -0.165 175.855 176.000 0.034 0.000 0.872 256 Q CA -0.327 55.548 55.803 0.120 0.000 0.951 256 Q CB 0.482 29.215 28.738 -0.007 0.000 1.099 256 Q HN 0.487 nan 8.270 nan 0.000 0.501 257 S N 0.900 116.602 115.700 0.004 0.000 2.585 257 S HA 0.227 4.697 4.470 -0.000 0.000 0.273 257 S C 0.053 174.455 174.600 -0.331 0.000 1.339 257 S CA -0.161 57.883 58.200 -0.259 0.000 1.028 257 S CB 0.579 63.483 63.200 -0.494 0.000 0.906 257 S HN 0.234 nan 8.310 nan 0.000 0.528 258 R N 1.573 121.855 120.500 -0.363 0.000 2.204 258 R HA 0.239 4.579 4.340 -0.000 0.000 0.341 258 R C -0.360 175.761 176.300 -0.299 0.000 1.035 258 R CA -0.132 55.866 56.100 -0.170 0.000 0.887 258 R CB 0.385 30.579 30.300 -0.177 0.000 1.114 258 R HN 0.692 nan 8.270 nan 0.000 0.473 259 Y N 0.668 120.962 120.300 -0.010 0.000 2.479 259 Y HA 0.130 4.680 4.550 -0.000 0.000 0.283 259 Y C 0.158 175.734 175.900 -0.540 0.000 1.109 259 Y CA 0.329 58.257 58.100 -0.287 0.000 1.239 259 Y CB 0.519 38.807 38.460 -0.287 0.000 1.108 259 Y HN 0.460 nan 8.280 nan 0.000 0.548 260 W N -0.283 121.181 121.300 0.273 0.000 3.107 260 W HA 0.551 5.211 4.660 0.000 0.000 0.331 260 W C -0.908 175.711 176.519 0.167 0.000 1.204 260 W CA -1.016 56.443 57.345 0.190 0.000 1.184 260 W CB 1.140 30.695 29.460 0.157 0.000 1.421 260 W HN -0.454 nan 8.180 nan 0.000 0.544 261 Q N 1.295 121.284 119.800 0.316 0.000 2.356 261 Q HA 0.659 4.999 4.340 -0.000 0.000 0.270 261 Q C -1.284 174.731 176.000 0.025 0.000 1.058 261 Q CA -0.473 55.344 55.803 0.023 0.000 0.802 261 Q CB 2.448 31.127 28.738 -0.098 0.000 1.303 261 Q HN 0.435 nan 8.270 nan 0.000 0.444 262 T N 2.676 117.194 114.554 -0.060 0.000 2.949 262 T HA 0.616 4.966 4.350 -0.000 0.000 0.300 262 T C 0.321 174.966 174.700 -0.091 0.000 0.988 262 T CA 0.750 62.825 62.100 -0.042 0.000 0.993 262 T CB 0.646 69.510 68.868 -0.007 0.000 0.984 262 T HN 1.064 nan 8.240 nan 0.000 0.442 263 G N 5.420 114.168 108.800 -0.088 0.000 2.583 263 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.292 263 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.292 263 G C 0.353 175.166 174.900 -0.144 0.000 1.203 263 G CA 0.756 45.802 45.100 -0.091 0.000 0.987 263 G HN 0.979 nan 8.290 nan 0.000 0.554 264 D N 0.600 120.924 120.400 -0.125 0.000 2.342 264 D HA 0.266 4.906 4.640 -0.000 0.000 0.221 264 D C 1.316 177.514 176.300 -0.171 0.000 1.101 264 D CA 0.806 54.724 54.000 -0.137 0.000 0.837 264 D CB -0.356 40.403 40.800 -0.068 0.000 0.938 264 D HN 0.953 nan 8.370 nan 0.000 0.508 265 M N -1.046 118.438 119.600 -0.192 0.000 2.537 265 M HA 0.627 5.107 4.480 -0.000 0.000 0.324 265 M C -1.574 174.581 176.300 -0.242 0.000 1.187 265 M CA -0.873 54.381 55.300 -0.076 0.000 0.993 265 M CB 1.856 34.515 32.600 0.098 0.000 1.666 265 M HN -0.259 nan 8.290 nan 0.000 0.461 266 Y N 0.374 120.786 120.300 0.185 0.000 2.409 266 Y HA 0.490 5.040 4.550 -0.000 0.000 0.343 266 Y C -0.526 175.534 175.900 0.265 0.000 0.973 266 Y CA -0.659 57.561 58.100 0.200 0.000 1.064 266 Y CB 1.888 40.431 38.460 0.139 0.000 1.207 266 Y HN 0.663 nan 8.280 nan 0.000 0.452 267 Q N 1.941 122.013 119.800 0.454 0.000 2.296 267 Q HA 0.565 4.905 4.340 -0.000 0.000 0.257 267 Q C -0.007 176.281 176.000 0.481 0.000 0.942 267 Q CA -0.162 55.910 55.803 0.449 0.000 0.939 267 Q CB 1.139 30.153 28.738 0.460 0.000 1.198 267 Q HN 0.901 nan 8.270 nan 0.000 0.429 268 G N 2.819 111.875 108.800 0.427 0.000 2.782 268 G HA2 0.497 4.457 3.960 -0.000 0.000 0.201 268 G HA3 0.497 4.457 3.960 -0.000 0.000 0.201 268 G C -0.953 174.115 174.900 0.280 0.000 1.374 268 G CA -0.825 44.554 45.100 0.465 0.000 1.039 268 G HN 0.589 nan 8.290 nan 0.000 0.576 269 L N 1.131 122.497 121.223 0.239 0.000 2.270 269 L HA 0.457 4.797 4.340 -0.000 0.000 0.286 269 L C 1.363 178.286 176.870 0.089 0.000 1.059 269 L CA 0.427 55.283 54.840 0.026 0.000 0.839 269 L CB 0.546 42.619 42.059 0.024 0.000 1.221 269 L HN 1.043 nan 8.230 nan 0.000 0.431 270 G N 2.236 111.052 108.800 0.027 0.000 4.039 270 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.220 270 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.220 270 G C 0.011 174.954 174.900 0.072 0.000 1.391 270 G CA -0.163 44.948 45.100 0.019 0.000 0.920 270 G HN 0.514 nan 8.290 nan 0.000 0.599 271 W N 2.299 123.726 121.300 0.212 0.000 2.137 271 W HA 0.578 5.238 4.660 -0.000 0.000 0.344 271 W C 0.842 177.505 176.519 0.240 0.000 1.286 271 W CA -0.156 57.311 57.345 0.204 0.000 1.240 271 W CB 0.409 29.960 29.460 0.153 0.000 1.141 271 W HN 0.334 nan 8.180 nan 0.000 0.579 272 E N 1.433 121.978 120.200 0.576 0.000 2.256 272 E HA 0.574 4.924 4.350 -0.000 0.000 0.267 272 E C -0.856 176.047 176.600 0.505 0.000 0.892 272 E CA -1.103 55.604 56.400 0.512 0.000 0.775 272 E CB 1.763 31.760 29.700 0.494 0.000 1.207 272 E HN 0.173 nan 8.360 nan 0.000 0.420 273 M N 1.892 121.742 119.600 0.416 0.000 2.550 273 M HA 0.492 4.972 4.480 -0.000 0.000 0.292 273 M C -1.558 174.973 176.300 0.385 0.000 1.221 273 M CA -0.369 55.118 55.300 0.311 0.000 0.873 273 M CB 1.794 34.505 32.600 0.184 0.000 1.727 273 M HN 0.304 nan 8.290 nan 0.000 0.459 274 L N 0.312 121.728 121.223 0.322 0.000 2.393 274 L HA 0.560 4.900 4.340 -0.000 0.000 0.260 274 L C -0.820 176.222 176.870 0.286 0.000 1.002 274 L CA -0.698 54.339 54.840 0.329 0.000 0.818 274 L CB 1.986 44.159 42.059 0.190 0.000 1.369 274 L HN 0.555 nan 8.230 nan 0.000 0.412 275 D N 0.753 121.309 120.400 0.260 0.000 2.414 275 D HA 0.015 4.655 4.640 -0.000 0.000 0.242 275 D C -1.007 175.432 176.300 0.232 0.000 1.129 275 D CA 0.164 54.280 54.000 0.193 0.000 0.885 275 D CB 1.250 42.131 40.800 0.135 0.000 1.198 275 D HN 0.342 nan 8.370 nan 0.000 0.437 276 W N 4.247 125.605 121.300 0.097 0.000 2.551 276 W HA 0.297 4.957 4.660 -0.000 0.000 0.330 276 W C -2.300 174.273 176.519 0.090 0.000 1.063 276 W CA -1.819 55.604 57.345 0.130 0.000 1.222 276 W CB 1.214 30.767 29.460 0.156 0.000 1.349 276 W HN 0.234 nan 8.180 nan 0.000 0.536 277 P HA 0.119 nan 4.420 nan 0.000 0.271 277 P C -0.922 176.024 177.300 -0.589 0.000 1.218 277 P CA -0.065 62.217 63.100 -1.363 0.000 0.780 277 P CB 2.262 33.409 31.700 -0.922 0.000 0.901 278 V N 1.899 121.483 119.914 -0.550 0.000 2.975 278 V HA 0.359 4.479 4.120 -0.000 0.000 0.318 278 V C -0.085 175.729 176.094 -0.467 0.000 1.077 278 V CA -1.034 61.070 62.300 -0.326 0.000 1.000 278 V CB 1.700 33.387 31.823 -0.226 0.000 1.066 278 V HN 0.663 nan 8.190 nan 0.000 0.452 279 N N 4.641 123.094 118.700 -0.412 0.000 2.406 279 N HA 0.352 5.092 4.740 -0.000 0.000 0.251 279 N C -1.901 173.220 175.510 -0.649 0.000 1.069 279 N CA -1.830 50.949 53.050 -0.452 0.000 0.947 279 N CB 1.603 39.914 38.487 -0.293 0.000 1.111 279 N HN 0.387 nan 8.380 nan 0.000 0.497 280 P HA -0.125 nan 4.420 nan 0.000 0.216 280 P C 0.573 177.489 177.300 -0.641 0.000 1.153 280 P CA 1.176 63.545 63.100 -1.218 0.000 0.858 280 P CB 0.380 31.046 31.700 -1.723 0.000 0.789 281 D N -1.013 119.114 120.400 -0.456 0.000 2.182 281 D HA -0.126 4.514 4.640 -0.000 0.000 0.201 281 D C 2.087 178.245 176.300 -0.236 0.000 0.986 281 D CA 1.188 55.018 54.000 -0.284 0.000 0.847 281 D CB -0.524 40.150 40.800 -0.210 0.000 0.942 281 D HN 0.153 nan 8.370 nan 0.000 0.467 282 S N 0.482 116.025 115.700 -0.261 0.000 2.355 282 S HA -0.103 4.367 4.470 -0.000 0.000 0.222 282 S C 2.189 176.691 174.600 -0.163 0.000 1.031 282 S CA 0.887 58.972 58.200 -0.192 0.000 0.993 282 S CB -0.162 62.925 63.200 -0.189 0.000 0.859 282 S HN 0.387 nan 8.310 nan 0.000 0.453 283 I N -0.967 119.462 120.570 -0.235 0.000 2.500 283 I HA 0.035 4.205 4.170 -0.000 0.000 0.252 283 I C 2.049 178.122 176.117 -0.073 0.000 1.142 283 I CA 1.014 62.236 61.300 -0.131 0.000 1.451 283 I CB -0.518 37.315 38.000 -0.279 0.000 1.093 283 I HN 0.233 nan 8.210 nan 0.000 0.430 284 I N 2.218 122.693 120.570 -0.158 0.000 2.163 284 I HA -0.228 3.942 4.170 -0.000 0.000 0.240 284 I C 2.244 178.308 176.117 -0.088 0.000 1.081 284 I CA 1.978 63.208 61.300 -0.116 0.000 1.353 284 I CB -0.666 37.248 38.000 -0.144 0.000 1.054 284 I HN 0.282 nan 8.210 nan 0.000 0.407 285 N N 0.611 119.252 118.700 -0.098 0.000 2.188 285 N HA -0.114 4.626 4.740 -0.000 0.000 0.184 285 N C 1.924 177.399 175.510 -0.057 0.000 1.018 285 N CA 1.027 54.032 53.050 -0.075 0.000 0.858 285 N CB -0.294 38.145 38.487 -0.080 0.000 0.989 285 N HN 0.381 nan 8.380 nan 0.000 0.426 286 G N 0.390 109.160 108.800 -0.049 0.000 2.535 286 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 286 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 286 G C 1.520 176.413 174.900 -0.012 0.000 1.122 286 G CA 0.941 46.028 45.100 -0.022 0.000 0.769 286 G HN 0.417 nan 8.290 nan 0.000 0.549 287 S N -0.516 115.174 115.700 -0.017 0.000 2.528 287 S HA 0.034 4.504 4.470 -0.000 0.000 0.219 287 S C 0.769 175.325 174.600 -0.073 0.000 0.985 287 S CA -0.044 58.133 58.200 -0.037 0.000 0.914 287 S CB 0.045 63.222 63.200 -0.039 0.000 0.776 287 S HN 0.271 nan 8.310 nan 0.000 0.526 288 D N 1.987 122.348 120.400 -0.064 0.000 2.455 288 D HA 0.078 4.718 4.640 -0.000 0.000 0.241 288 D C 0.501 176.762 176.300 -0.066 0.000 1.138 288 D CA 0.213 54.175 54.000 -0.063 0.000 0.877 288 D CB 0.388 41.158 40.800 -0.050 0.000 1.187 288 D HN 0.369 nan 8.370 nan 0.000 0.451 289 N N 2.382 121.042 118.700 -0.067 0.000 2.348 289 N HA -0.162 4.578 4.740 -0.000 0.000 0.185 289 N C 1.234 176.716 175.510 -0.047 0.000 1.019 289 N CA 0.739 53.748 53.050 -0.069 0.000 0.880 289 N CB 0.262 38.714 38.487 -0.058 0.000 0.965 289 N HN 0.401 nan 8.380 nan 0.000 0.437 290 K N 0.415 120.794 120.400 -0.035 0.000 2.147 290 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 290 K C 1.549 178.135 176.600 -0.025 0.000 1.049 290 K CA 0.937 57.210 56.287 -0.023 0.000 0.936 290 K CB 0.125 32.613 32.500 -0.021 0.000 0.722 290 K HN 0.258 nan 8.250 nan 0.000 0.446 291 I N -0.389 120.159 120.570 -0.036 0.000 2.729 291 I HA -0.032 4.138 4.170 -0.000 0.000 0.256 291 I C 2.228 178.318 176.117 -0.044 0.000 1.115 291 I CA 0.317 61.596 61.300 -0.035 0.000 1.446 291 I CB -0.076 37.902 38.000 -0.036 0.000 1.176 291 I HN 0.040 nan 8.210 nan 0.000 0.446 292 A N 0.934 123.712 122.820 -0.069 0.000 2.024 292 A HA -0.092 4.228 4.320 -0.000 0.000 0.220 292 A C 2.062 179.567 177.584 -0.132 0.000 1.164 292 A CA 1.385 53.352 52.037 -0.116 0.000 0.643 292 A CB -0.591 18.301 19.000 -0.180 0.000 0.806 292 A HN 0.439 nan 8.150 nan 0.000 0.451 293 L N -1.168 120.007 121.223 -0.081 0.000 2.640 293 L HA 0.289 4.629 4.340 -0.000 0.000 0.230 293 L C 1.077 177.963 176.870 0.026 0.000 1.123 293 L CA -0.119 54.709 54.840 -0.020 0.000 0.900 293 L CB -0.193 41.862 42.059 -0.006 0.000 1.146 293 L HN 0.345 nan 8.230 nan 0.000 0.484 294 A N 0.812 123.636 122.820 0.007 0.000 2.340 294 A HA 0.675 4.995 4.320 -0.000 0.000 0.268 294 A C 0.437 178.023 177.584 0.003 0.000 1.100 294 A CA -0.190 51.858 52.037 0.018 0.000 0.803 294 A CB 0.502 19.501 19.000 -0.001 0.000 1.043 294 A HN 0.198 nan 8.150 nan 0.000 0.488 295 A N 2.247 125.066 122.820 -0.001 0.000 2.440 295 A HA 0.590 4.910 4.320 -0.000 0.000 0.251 295 A C 0.401 177.877 177.584 -0.180 0.000 1.089 295 A CA -0.134 51.825 52.037 -0.131 0.000 0.779 295 A CB 0.176 19.017 19.000 -0.264 0.000 1.022 295 A HN 0.762 nan 8.150 nan 0.000 0.492 296 R N 2.045 122.417 120.500 -0.214 0.000 2.673 296 R HA 0.455 4.795 4.340 -0.000 0.000 0.281 296 R C -3.140 173.029 176.300 -0.218 0.000 0.991 296 R CA -1.909 54.087 56.100 -0.172 0.000 0.896 296 R CB 2.218 32.463 30.300 -0.092 0.000 1.201 296 R HN 0.541 nan 8.270 nan 0.000 0.457 297 P HA 0.092 nan 4.420 nan 0.000 0.275 297 P C -0.185 177.056 177.300 -0.099 0.000 1.227 297 P CA -0.254 62.740 63.100 -0.177 0.000 0.781 297 P CB 0.935 32.557 31.700 -0.131 0.000 0.906 298 V N 0.042 119.904 119.914 -0.086 0.000 2.667 298 V HA 0.598 4.718 4.120 -0.000 0.000 0.308 298 V C -0.137 176.068 176.094 0.185 0.000 1.048 298 V CA -1.109 61.218 62.300 0.045 0.000 0.928 298 V CB 1.937 33.741 31.823 -0.031 0.000 1.004 298 V HN 0.434 nan 8.190 nan 0.000 0.444 299 K N 2.610 123.173 120.400 0.272 0.000 2.235 299 K HA 0.771 5.090 4.320 -0.000 0.000 0.266 299 K C -0.009 176.814 176.600 0.371 0.000 0.980 299 K CA -0.384 56.057 56.287 0.257 0.000 0.849 299 K CB 1.552 34.138 32.500 0.143 0.000 1.098 299 K HN 1.178 nan 8.250 nan 0.000 0.445 300 A N 4.992 128.001 122.820 0.315 0.000 2.425 300 A HA 0.294 4.613 4.320 -0.000 0.000 0.249 300 A C -0.127 177.415 177.584 -0.070 0.000 1.084 300 A CA -0.263 51.752 52.037 -0.037 0.000 0.781 300 A CB -0.034 18.914 19.000 -0.087 0.000 1.019 300 A HN 0.800 nan 8.150 nan 0.000 0.490 301 I N 2.606 123.062 120.570 -0.190 0.000 2.337 301 I HA 0.206 4.376 4.170 -0.000 0.000 0.285 301 I C -0.252 175.770 176.117 -0.158 0.000 1.041 301 I CA 0.054 61.291 61.300 -0.106 0.000 1.199 301 I CB 1.239 39.195 38.000 -0.074 0.000 1.370 301 I HN 0.531 nan 8.210 nan 0.000 0.470 302 T N 6.453 120.948 114.554 -0.098 0.000 2.874 302 T HA 0.406 4.756 4.350 -0.000 0.000 0.321 302 T C -1.639 173.024 174.700 -0.061 0.000 1.075 302 T CA -0.958 61.091 62.100 -0.085 0.000 0.966 302 T CB 0.703 69.540 68.868 -0.053 0.000 1.001 302 T HN 0.457 nan 8.240 nan 0.000 0.476 303 P HA 0.517 nan 4.420 nan 0.000 0.281 303 P C -3.052 174.162 177.300 -0.143 0.000 1.281 303 P CA -2.074 60.969 63.100 -0.094 0.000 0.811 303 P CB 0.045 31.704 31.700 -0.070 0.000 1.154 304 P HA 0.074 nan 4.420 nan 0.000 0.265 304 P C -0.298 176.837 177.300 -0.275 0.000 1.193 304 P CA 0.442 63.340 63.100 -0.336 0.000 0.765 304 P CB -0.054 31.285 31.700 -0.602 0.000 0.823 305 T N 5.833 120.230 114.554 -0.262 0.000 2.851 305 T HA 0.224 4.574 4.350 -0.000 0.000 0.298 305 T C -2.088 172.477 174.700 -0.224 0.000 0.977 305 T CA -0.940 61.035 62.100 -0.209 0.000 1.126 305 T CB -0.125 68.618 68.868 -0.208 0.000 0.916 305 T HN 0.268 nan 8.240 nan 0.000 0.529 306 P HA 0.220 nan 4.420 nan 0.000 0.270 306 P C -0.568 176.651 177.300 -0.135 0.000 1.223 306 P CA -0.476 62.539 63.100 -0.140 0.000 0.785 306 P CB 0.323 31.964 31.700 -0.098 0.000 0.923 307 A N 2.246 125.000 122.820 -0.110 0.000 2.583 307 A HA 0.033 4.353 4.320 -0.000 0.000 0.249 307 A C 0.146 177.670 177.584 -0.100 0.000 1.035 307 A CA 0.318 52.296 52.037 -0.098 0.000 0.777 307 A CB -0.799 18.158 19.000 -0.071 0.000 0.942 307 A HN 0.370 nan 8.150 nan 0.000 0.516 308 V N 6.020 125.867 119.914 -0.113 0.000 2.385 308 V HA 0.124 4.244 4.120 -0.000 0.000 0.269 308 V C 1.525 177.576 176.094 -0.073 0.000 1.043 308 V CA -0.258 61.984 62.300 -0.097 0.000 0.906 308 V CB 0.843 32.592 31.823 -0.123 0.000 0.995 308 V HN 1.056 nan 8.190 nan 0.000 0.467 309 R N 3.646 124.112 120.500 -0.056 0.000 2.096 309 R HA -0.042 4.298 4.340 -0.000 0.000 0.235 309 R C 1.297 177.577 176.300 -0.032 0.000 1.127 309 R CA 1.382 57.451 56.100 -0.052 0.000 0.968 309 R CB -0.070 30.202 30.300 -0.048 0.000 0.861 309 R HN 0.730 nan 8.270 nan 0.000 0.440 310 A N 1.656 124.483 122.820 0.012 0.000 3.063 310 A HA 0.267 4.587 4.320 -0.000 0.000 0.263 310 A C -0.559 177.116 177.584 0.151 0.000 1.736 310 A CA 0.012 52.108 52.037 0.098 0.000 1.408 310 A CB 0.073 19.156 19.000 0.137 0.000 1.108 310 A HN 0.061 nan 8.150 nan 0.000 0.621 311 S N 0.527 116.281 115.700 0.090 0.000 2.599 311 S HA 0.556 5.026 4.470 -0.000 0.000 0.287 311 S C -1.003 173.665 174.600 0.113 0.000 1.105 311 S CA -0.602 57.670 58.200 0.119 0.000 0.899 311 S CB 1.270 64.457 63.200 -0.021 0.000 1.100 311 S HN 0.697 nan 8.310 nan 0.000 0.482 312 W N 3.556 124.878 121.300 0.037 0.000 2.316 312 W HA 0.588 5.248 4.660 -0.000 0.000 0.308 312 W C -1.909 174.471 176.519 -0.232 0.000 1.106 312 W CA -0.515 56.806 57.345 -0.041 0.000 1.262 312 W CB 0.622 30.171 29.460 0.148 0.000 1.233 312 W HN 0.351 nan 8.180 nan 0.000 0.447 313 V N 7.476 126.923 119.914 -0.778 0.000 2.459 313 V HA 0.471 4.591 4.120 -0.000 0.000 0.295 313 V C -0.132 175.566 176.094 -0.660 0.000 1.029 313 V CA -0.398 61.435 62.300 -0.779 0.000 0.874 313 V CB 1.428 32.274 31.823 -1.629 0.000 0.985 313 V HN 0.701 nan 8.190 nan 0.000 0.438 314 H N 2.359 121.370 119.070 -0.098 0.000 2.932 314 H HA 0.891 5.447 4.556 -0.000 0.000 0.307 314 H C -1.325 174.273 175.328 0.450 0.000 1.391 314 H CA -1.275 54.845 56.048 0.120 0.000 1.130 314 H CB 2.133 31.981 29.762 0.143 0.000 1.836 314 H HN 0.454 nan 8.280 nan 0.000 0.522 315 K N 1.054 121.564 120.400 0.183 0.000 2.570 315 K HA 0.276 4.596 4.320 -0.000 0.000 0.256 315 K C -1.429 175.279 176.600 0.181 0.000 0.939 315 K CA -0.019 56.323 56.287 0.091 0.000 0.833 315 K CB 2.120 34.656 32.500 0.061 0.000 1.318 315 K HN 0.926 nan 8.250 nan 0.000 0.433 316 T N -0.106 114.566 114.554 0.197 0.000 2.934 316 T HA 0.889 5.239 4.350 -0.000 0.000 0.283 316 T C 0.265 175.066 174.700 0.168 0.000 1.005 316 T CA -0.491 61.769 62.100 0.266 0.000 1.041 316 T CB 1.660 70.592 68.868 0.107 0.000 1.042 316 T HN 0.677 nan 8.240 nan 0.000 0.505 317 G N -0.674 108.227 108.800 0.170 0.000 2.742 317 G HA2 0.740 4.700 3.960 -0.000 0.000 0.296 317 G HA3 0.740 4.700 3.960 -0.000 0.000 0.296 317 G C -1.536 173.457 174.900 0.154 0.000 1.436 317 G CA -0.501 44.699 45.100 0.166 0.000 0.928 317 G HN 1.138 nan 8.290 nan 0.000 0.520 318 A N 0.368 123.276 122.820 0.146 0.000 2.606 318 A HA 0.997 5.317 4.320 -0.000 0.000 0.293 318 A C -0.020 177.653 177.584 0.148 0.000 1.082 318 A CA 0.127 52.257 52.037 0.155 0.000 0.685 318 A CB 1.655 20.710 19.000 0.092 0.000 1.284 318 A HN 1.946 nan 8.150 nan 0.000 0.408 319 T N -2.366 112.312 114.554 0.207 0.000 2.693 319 T HA 0.633 4.983 4.350 -0.000 0.000 0.278 319 T C 1.311 176.117 174.700 0.177 0.000 0.994 319 T CA 0.158 62.357 62.100 0.165 0.000 1.033 319 T CB 0.931 69.948 68.868 0.249 0.000 1.342 319 T HN 1.609 nan 8.240 nan 0.000 0.538 320 G N -0.263 108.626 108.800 0.149 0.000 2.442 320 G HA2 0.152 4.112 3.960 -0.000 0.000 0.219 320 G HA3 0.152 4.112 3.960 -0.000 0.000 0.219 320 G C 1.148 176.136 174.900 0.147 0.000 1.141 320 G CA 0.659 45.833 45.100 0.123 0.000 0.763 320 G HN 1.181 nan 8.290 nan 0.000 0.554 321 G N -1.360 107.572 108.800 0.220 0.000 3.377 321 G HA2 0.486 4.446 3.960 -0.000 0.000 0.257 321 G HA3 0.486 4.446 3.960 -0.000 0.000 0.257 321 G C -0.434 174.440 174.900 -0.043 0.000 1.038 321 G CA -0.471 44.674 45.100 0.076 0.000 0.809 321 G HN 0.190 nan 8.290 nan 0.000 0.526 322 F N -0.507 119.571 119.950 0.214 0.000 2.603 322 F HA 0.721 5.248 4.527 -0.000 0.000 0.317 322 F C 0.332 176.271 175.800 0.232 0.000 1.066 322 F CA -1.071 57.095 58.000 0.275 0.000 0.941 322 F CB 2.473 41.658 39.000 0.309 0.000 1.291 322 F HN 0.019 nan 8.300 nan 0.000 0.472 323 G N 0.595 109.670 108.800 0.458 0.000 2.732 323 G HA2 0.571 4.531 3.960 -0.000 0.000 0.295 323 G HA3 0.571 4.531 3.960 -0.000 0.000 0.295 323 G C -1.590 173.489 174.900 0.297 0.000 1.456 323 G CA -0.723 44.539 45.100 0.269 0.000 1.050 323 G HN 0.760 nan 8.290 nan 0.000 0.525 324 S N 0.711 116.553 115.700 0.236 0.000 2.632 324 S HA 0.869 5.339 4.470 -0.000 0.000 0.289 324 S C -1.508 173.281 174.600 0.316 0.000 1.115 324 S CA -1.003 57.354 58.200 0.262 0.000 0.889 324 S CB 2.511 65.858 63.200 0.245 0.000 1.116 324 S HN 1.218 nan 8.310 nan 0.000 0.486 325 Y N -0.134 120.269 120.300 0.172 0.000 2.521 325 Y HA 0.613 5.163 4.550 -0.000 0.000 0.332 325 Y C -2.063 173.987 175.900 0.249 0.000 1.121 325 Y CA -0.880 57.336 58.100 0.194 0.000 1.037 325 Y CB 1.488 40.060 38.460 0.188 0.000 1.330 325 Y HN 0.797 nan 8.280 nan 0.000 0.452 326 V N 4.188 123.895 119.914 -0.345 0.000 2.760 326 V HA 0.984 5.104 4.120 -0.000 0.000 0.309 326 V C -0.919 174.942 176.094 -0.387 0.000 1.077 326 V CA -0.254 61.964 62.300 -0.137 0.000 0.910 326 V CB 1.563 33.560 31.823 0.291 0.000 1.008 326 V HN 1.046 nan 8.190 nan 0.000 0.424 327 A N 4.497 127.129 122.820 -0.313 0.000 2.547 327 A HA 1.033 5.353 4.320 -0.000 0.000 0.297 327 A C -1.336 175.983 177.584 -0.443 0.000 1.056 327 A CA -0.517 51.192 52.037 -0.546 0.000 0.688 327 A CB 1.828 20.399 19.000 -0.714 0.000 1.282 327 A HN 1.522 nan 8.150 nan 0.000 0.400 328 F N -0.753 118.739 119.950 -0.764 0.000 2.668 328 F HA 0.834 5.360 4.527 -0.000 0.000 0.309 328 F C -1.436 173.991 175.800 -0.622 0.000 1.117 328 F CA -1.217 56.411 58.000 -0.620 0.000 0.951 328 F CB 1.304 40.007 39.000 -0.495 0.000 1.323 328 F HN 0.319 nan 8.300 nan 0.000 0.451 329 I N 2.373 122.746 120.570 -0.328 0.000 2.466 329 I HA 0.321 4.491 4.170 -0.000 0.000 0.279 329 I C -2.154 173.848 176.117 -0.192 0.000 1.033 329 I CA -1.869 59.207 61.300 -0.373 0.000 1.123 329 I CB 1.862 39.492 38.000 -0.616 0.000 1.237 329 I HN 0.379 nan 8.210 nan 0.000 0.460 330 P HA -0.228 nan 4.420 nan 0.000 0.215 330 P C 1.428 178.660 177.300 -0.112 0.000 1.157 330 P CA 1.273 64.331 63.100 -0.069 0.000 0.874 330 P CB 0.297 31.968 31.700 -0.048 0.000 0.790 331 E N 0.042 120.174 120.200 -0.114 0.000 2.209 331 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 331 E C 1.106 177.633 176.600 -0.121 0.000 0.993 331 E CA 1.096 57.440 56.400 -0.094 0.000 0.819 331 E CB -0.116 29.554 29.700 -0.050 0.000 0.745 331 E HN 0.233 nan 8.360 nan 0.000 0.477 332 K N 0.024 120.314 120.400 -0.183 0.000 2.358 332 K HA 0.078 4.398 4.320 -0.000 0.000 0.197 332 K C -0.320 176.160 176.600 -0.200 0.000 1.025 332 K CA 0.097 56.267 56.287 -0.194 0.000 1.104 332 K CB 0.590 32.934 32.500 -0.260 0.000 0.855 332 K HN 0.080 nan 8.250 nan 0.000 0.531 333 E N 0.892 120.983 120.200 -0.181 0.000 2.440 333 E HA -0.225 4.125 4.350 -0.000 0.000 0.246 333 E C -0.845 175.646 176.600 -0.182 0.000 1.165 333 E CA 0.292 56.585 56.400 -0.180 0.000 0.726 333 E CB -1.144 28.445 29.700 -0.184 0.000 1.271 333 E HN 0.105 nan 8.360 nan 0.000 0.397 334 L N -0.218 120.901 121.223 -0.173 0.000 2.365 334 L HA 0.786 5.125 4.340 -0.000 0.000 0.273 334 L C 0.176 176.975 176.870 -0.118 0.000 1.000 334 L CA 0.211 54.973 54.840 -0.131 0.000 0.819 334 L CB 2.022 43.985 42.059 -0.160 0.000 1.284 334 L HN 0.061 nan 8.230 nan 0.000 0.418 335 G N 4.119 112.883 108.800 -0.061 0.000 2.660 335 G HA2 0.630 4.590 3.960 -0.000 0.000 0.290 335 G HA3 0.630 4.590 3.960 -0.000 0.000 0.290 335 G C -2.201 172.702 174.900 0.004 0.000 1.432 335 G CA -0.461 44.608 45.100 -0.053 0.000 0.807 335 G HN 0.772 nan 8.290 nan 0.000 0.485 336 I N -0.131 120.448 120.570 0.015 0.000 2.752 336 I HA 0.648 4.818 4.170 -0.000 0.000 0.295 336 I C -1.352 174.833 176.117 0.113 0.000 1.219 336 I CA -0.974 60.380 61.300 0.090 0.000 1.030 336 I CB 2.340 40.418 38.000 0.130 0.000 1.259 336 I HN 0.378 nan 8.210 nan 0.000 0.423 337 V N 7.316 127.333 119.914 0.171 0.000 2.531 337 V HA 0.526 4.646 4.120 -0.000 0.000 0.301 337 V C -0.495 175.735 176.094 0.226 0.000 1.034 337 V CA -0.426 61.992 62.300 0.196 0.000 0.865 337 V CB 1.782 33.733 31.823 0.213 0.000 0.995 337 V HN 0.644 nan 8.190 nan 0.000 0.424 338 M N 6.178 125.921 119.600 0.238 0.000 2.093 338 M HA 0.590 5.070 4.480 -0.000 0.000 0.297 338 M C -1.288 175.112 176.300 0.166 0.000 0.938 338 M CA -0.112 55.328 55.300 0.233 0.000 0.920 338 M CB 1.795 34.582 32.600 0.312 0.000 1.517 338 M HN 0.394 nan 8.290 nan 0.000 0.427 339 L N 2.991 124.208 121.223 -0.009 0.000 2.325 339 L HA 0.962 5.302 4.340 -0.000 0.000 0.281 339 L C -0.361 176.346 176.870 -0.272 0.000 1.004 339 L CA -0.711 53.963 54.840 -0.276 0.000 0.823 339 L CB 1.678 43.208 42.059 -0.882 0.000 1.236 339 L HN 0.777 nan 8.230 nan 0.000 0.415 340 A N 2.062 124.981 122.820 0.164 0.000 2.435 340 A HA 0.583 4.903 4.320 -0.000 0.000 0.304 340 A C -0.340 177.589 177.584 0.575 0.000 1.064 340 A CA -0.770 51.497 52.037 0.382 0.000 0.727 340 A CB 1.228 20.434 19.000 0.342 0.000 1.284 340 A HN 0.754 nan 8.150 nan 0.000 0.415 341 N N 1.221 120.197 118.700 0.460 0.000 2.575 341 N HA 0.179 4.919 4.740 -0.000 0.000 0.275 341 N C -0.478 174.993 175.510 -0.066 0.000 1.202 341 N CA -0.095 52.919 53.050 -0.060 0.000 0.945 341 N CB 0.168 38.594 38.487 -0.103 0.000 1.247 341 N HN 0.601 nan 8.380 nan 0.000 0.510 342 K N 0.141 120.611 120.400 0.116 0.000 2.543 342 K HA 0.182 4.502 4.320 -0.000 0.000 0.255 342 K C -1.619 175.161 176.600 0.300 0.000 0.934 342 K CA -0.545 55.840 56.287 0.162 0.000 0.810 342 K CB 1.518 34.106 32.500 0.147 0.000 1.315 342 K HN 0.167 nan 8.250 nan 0.000 0.433 343 N N 4.492 123.331 118.700 0.232 0.000 2.605 343 N HA 0.065 4.805 4.740 -0.000 0.000 0.258 343 N C -1.012 174.621 175.510 0.204 0.000 1.156 343 N CA -0.448 52.725 53.050 0.205 0.000 1.008 343 N CB 0.203 38.775 38.487 0.141 0.000 1.354 343 N HN 0.379 nan 8.380 nan 0.000 0.509 344 Y N 1.633 121.973 120.300 0.067 0.000 2.432 344 Y HA 0.657 5.207 4.550 -0.000 0.000 0.322 344 Y C -2.612 173.305 175.900 0.030 0.000 1.246 344 Y CA -3.573 54.551 58.100 0.040 0.000 1.268 344 Y CB -0.768 37.709 38.460 0.029 0.000 1.276 344 Y HN 0.286 nan 8.280 nan 0.000 0.499 345 P HA -0.041 nan 4.420 nan 0.000 0.261 345 P C 0.169 177.338 177.300 -0.218 0.000 1.173 345 P CA 0.466 63.516 63.100 -0.084 0.000 0.760 345 P CB 0.646 32.350 31.700 0.005 0.000 0.783 346 N N 4.838 123.417 118.700 -0.203 0.000 2.094 346 N HA -0.142 4.598 4.740 -0.000 0.000 0.191 346 N C -0.855 174.538 175.510 -0.195 0.000 1.023 346 N CA 1.841 54.755 53.050 -0.227 0.000 0.857 346 N CB -1.791 36.599 38.487 -0.161 0.000 1.013 346 N HN 0.451 nan 8.380 nan 0.000 0.426 347 P HA -0.052 nan 4.420 nan 0.000 0.218 347 P C 1.012 178.280 177.300 -0.053 0.000 1.148 347 P CA 1.399 64.448 63.100 -0.085 0.000 0.822 347 P CB -0.048 31.618 31.700 -0.056 0.000 0.784 348 A N -0.097 122.714 122.820 -0.015 0.000 1.969 348 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 348 A C 2.179 179.824 177.584 0.101 0.000 1.169 348 A CA 1.230 53.313 52.037 0.078 0.000 0.635 348 A CB -0.842 18.276 19.000 0.195 0.000 0.810 348 A HN 0.117 nan 8.150 nan 0.000 0.445 349 R N -0.566 119.923 120.500 -0.019 0.000 2.066 349 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 349 R C 1.980 178.199 176.300 -0.135 0.000 1.131 349 R CA 1.458 57.532 56.100 -0.043 0.000 0.955 349 R CB -0.706 29.434 30.300 -0.267 0.000 0.851 349 R HN 0.359 nan 8.270 nan 0.000 0.432 350 V N 1.839 121.565 119.914 -0.314 0.000 2.358 350 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 350 V C 1.987 178.157 176.094 0.127 0.000 1.047 350 V CA 2.176 64.359 62.300 -0.196 0.000 1.035 350 V CB -0.633 31.088 31.823 -0.171 0.000 0.658 350 V HN 0.330 nan 8.190 nan 0.000 0.452 351 D N 0.643 121.090 120.400 0.079 0.000 2.104 351 D HA -0.196 4.444 4.640 -0.000 0.000 0.194 351 D C 2.095 178.538 176.300 0.238 0.000 0.994 351 D CA 1.755 55.846 54.000 0.151 0.000 0.830 351 D CB -0.181 40.668 40.800 0.081 0.000 0.959 351 D HN 0.364 nan 8.370 nan 0.000 0.452 352 A N 0.373 123.303 122.820 0.184 0.000 1.902 352 A HA 0.048 4.368 4.320 -0.000 0.000 0.217 352 A C 2.402 180.135 177.584 0.248 0.000 1.181 352 A CA 2.224 54.368 52.037 0.179 0.000 0.623 352 A CB -1.149 17.934 19.000 0.138 0.000 0.818 352 A HN 0.367 nan 8.150 nan 0.000 0.443 353 A N -1.082 121.953 122.820 0.358 0.000 1.898 353 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 353 A C 2.102 180.009 177.584 0.539 0.000 1.181 353 A CA 1.385 53.714 52.037 0.487 0.000 0.620 353 A CB -0.901 18.579 19.000 0.800 0.000 0.819 353 A HN 0.908 nan 8.150 nan 0.000 0.442 354 W N 0.610 122.151 121.300 0.401 0.000 2.358 354 W HA -0.181 4.479 4.660 -0.000 0.000 0.303 354 W C 1.716 178.376 176.519 0.235 0.000 1.208 354 W CA 1.963 59.496 57.345 0.313 0.000 1.274 354 W CB -0.333 29.161 29.460 0.056 0.000 1.138 354 W HN 0.366 nan 8.180 nan 0.000 0.515 355 Q N 0.828 120.670 119.800 0.071 0.000 2.096 355 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 355 Q C 2.305 178.248 176.000 -0.095 0.000 0.982 355 Q CA 2.043 57.814 55.803 -0.054 0.000 0.850 355 Q CB -0.779 28.012 28.738 0.088 0.000 0.901 355 Q HN 0.498 nan 8.270 nan 0.000 0.422 356 I N 0.124 120.697 120.570 0.004 0.000 2.193 356 I HA -0.245 3.925 4.170 -0.000 0.000 0.240 356 I C 2.235 178.342 176.117 -0.018 0.000 1.084 356 I CA 0.778 62.079 61.300 0.002 0.000 1.365 356 I CB -0.233 37.797 38.000 0.051 0.000 1.064 356 I HN 0.108 nan 8.210 nan 0.000 0.410 357 L N 0.324 121.562 121.223 0.024 0.000 2.093 357 L HA -0.185 4.154 4.340 -0.000 0.000 0.208 357 L C 2.235 179.057 176.870 -0.080 0.000 1.085 357 L CA 1.294 56.139 54.840 0.009 0.000 0.755 357 L CB -0.780 41.339 42.059 0.099 0.000 0.904 357 L HN 0.335 nan 8.230 nan 0.000 0.435 358 N N 0.562 119.092 118.700 -0.283 0.000 2.244 358 N HA -0.132 4.608 4.740 -0.000 0.000 0.183 358 N C 1.747 177.166 175.510 -0.151 0.000 1.016 358 N CA 1.283 54.120 53.050 -0.354 0.000 0.866 358 N CB 0.063 37.919 38.487 -1.052 0.000 0.980 358 N HN 0.262 nan 8.380 nan 0.000 0.430 359 A N -0.108 122.631 122.820 -0.136 0.000 1.968 359 A HA 0.051 4.371 4.320 -0.000 0.000 0.217 359 A C 2.028 179.599 177.584 -0.021 0.000 1.169 359 A CA 0.788 52.787 52.037 -0.064 0.000 0.638 359 A CB -0.381 18.582 19.000 -0.062 0.000 0.812 359 A HN 0.356 nan 8.150 nan 0.000 0.446 360 L N -1.215 120.007 121.223 -0.002 0.000 2.477 360 L HA 0.120 4.460 4.340 -0.000 0.000 0.220 360 L C 2.109 179.063 176.870 0.140 0.000 1.106 360 L CA 0.275 55.158 54.840 0.071 0.000 0.851 360 L CB -0.743 41.375 42.059 0.098 0.000 0.994 360 L HN 0.590 nan 8.230 nan 0.000 0.462 361 Q N 0.000 119.843 119.800 0.072 0.000 2.315 361 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 361 Q CA 0.000 55.843 55.803 0.067 0.000 1.022 361 Q CB 0.000 28.799 28.738 0.102 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481