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 1fco_1_A DATA FIRST_RESID 1 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 INGXXXXXAL 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.515 177.584 -0.115 0.000 1.274 1 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 2 P HA 0.065 nan 4.420 nan 0.000 0.264 2 P C 1.055 178.286 177.300 -0.115 0.000 1.183 2 P CA 0.166 63.169 63.100 -0.161 0.000 0.763 2 P CB 0.630 32.193 31.700 -0.229 0.000 0.807 3 Q N 1.554 121.323 119.800 -0.052 0.000 2.248 3 Q HA -0.267 4.061 4.340 -0.020 0.000 0.208 3 Q C 1.745 177.721 176.000 -0.041 0.000 0.984 3 Q CA 1.393 57.186 55.803 -0.018 0.000 0.875 3 Q CB 0.089 28.824 28.738 -0.005 0.000 0.910 3 Q HN 0.527 nan 8.270 nan 0.000 0.433 4 Q N 0.183 119.928 119.800 -0.091 0.000 1.967 4 Q HA -0.187 4.142 4.340 -0.020 0.000 0.202 4 Q C 2.160 178.067 176.000 -0.155 0.000 0.985 4 Q CA 1.443 57.175 55.803 -0.120 0.000 0.839 4 Q CB -0.225 28.416 28.738 -0.161 0.000 0.906 4 Q HN 0.472 nan 8.270 nan 0.000 0.423 5 I N 1.396 121.818 120.570 -0.247 0.000 2.194 5 I HA -0.338 3.820 4.170 -0.020 0.000 0.246 5 I C 2.494 178.537 176.117 -0.123 0.000 1.093 5 I CA 1.186 62.334 61.300 -0.253 0.000 1.355 5 I CB -0.680 37.089 38.000 -0.386 0.000 1.046 5 I HN 0.379 nan 8.210 nan 0.000 0.413 6 N N 1.212 119.912 118.700 -0.001 0.000 2.043 6 N HA -0.235 4.493 4.740 -0.020 0.000 0.193 6 N C 1.429 176.998 175.510 0.098 0.000 1.037 6 N CA 2.251 55.392 53.050 0.152 0.000 0.851 6 N CB -0.124 38.501 38.487 0.229 0.000 1.027 6 N HN 0.264 nan 8.380 nan 0.000 0.422 7 D N 0.730 121.164 120.400 0.058 0.000 2.117 7 D HA -0.123 4.506 4.640 -0.020 0.000 0.197 7 D C 1.912 178.213 176.300 0.002 0.000 0.987 7 D CA 0.474 54.508 54.000 0.056 0.000 0.829 7 D CB -0.391 40.424 40.800 0.025 0.000 0.961 7 D HN 0.338 nan 8.370 nan 0.000 0.460 8 I N 0.410 120.942 120.570 -0.063 0.000 2.252 8 I HA -0.202 3.956 4.170 -0.020 0.000 0.245 8 I C 2.097 178.144 176.117 -0.116 0.000 1.102 8 I CA 0.879 62.131 61.300 -0.080 0.000 1.385 8 I CB -0.248 37.690 38.000 -0.103 0.000 1.064 8 I HN -0.182 nan 8.210 nan 0.000 0.414 9 V N 0.674 120.444 119.914 -0.239 0.000 2.220 9 V HA -0.381 3.727 4.120 -0.020 0.000 0.246 9 V C 2.431 178.386 176.094 -0.231 0.000 1.049 9 V CA 2.642 64.709 62.300 -0.390 0.000 1.003 9 V CB -1.147 30.067 31.823 -1.014 0.000 0.634 9 V HN 0.508 nan 8.190 nan 0.000 0.444 10 H N -0.462 118.572 119.070 -0.060 0.000 2.387 10 H HA -0.121 4.423 4.556 -0.020 0.000 0.299 10 H C 2.522 177.874 175.328 0.040 0.000 1.090 10 H CA 1.646 57.751 56.048 0.096 0.000 1.332 10 H CB -0.101 29.744 29.762 0.139 0.000 1.386 10 H HN 0.268 nan 8.280 nan 0.000 0.516 11 R N -0.395 120.174 120.500 0.115 0.000 2.127 11 R HA -0.097 4.231 4.340 -0.020 0.000 0.238 11 R C 1.840 178.153 176.300 0.022 0.000 1.134 11 R CA 1.825 57.960 56.100 0.059 0.000 0.975 11 R CB -0.011 30.308 30.300 0.032 0.000 0.865 11 R HN 0.323 nan 8.270 nan 0.000 0.447 12 T N 0.499 115.048 114.554 -0.008 0.000 2.925 12 T HA 0.071 4.409 4.350 -0.020 0.000 0.245 12 T C 1.721 176.372 174.700 -0.083 0.000 1.025 12 T CA 0.465 62.546 62.100 -0.032 0.000 1.149 12 T CB 0.120 68.970 68.868 -0.030 0.000 0.866 12 T HN -0.003 nan 8.240 nan 0.000 0.437 13 I N 2.013 122.494 120.570 -0.149 0.000 2.315 13 I HA -0.087 4.071 4.170 -0.020 0.000 0.248 13 I C 2.555 178.451 176.117 -0.369 0.000 1.117 13 I CA 1.280 62.376 61.300 -0.339 0.000 1.404 13 I CB -1.883 35.715 38.000 -0.669 0.000 1.071 13 I HN 0.235 nan 8.210 nan 0.000 0.419 14 T N 2.825 117.267 114.554 -0.185 0.000 2.652 14 T HA -0.073 4.265 4.350 -0.020 0.000 0.267 14 T C -0.218 174.419 174.700 -0.105 0.000 1.039 14 T CA 1.928 63.961 62.100 -0.112 0.000 1.153 14 T CB -1.222 67.682 68.868 0.061 0.000 0.863 14 T HN 0.289 nan 8.240 nan 0.000 0.428 15 P HA -0.014 nan 4.420 nan 0.000 0.220 15 P C 1.712 178.959 177.300 -0.088 0.000 1.148 15 P CA 0.752 63.819 63.100 -0.055 0.000 0.803 15 P CB -0.132 31.552 31.700 -0.027 0.000 0.782 16 L N -0.068 121.077 121.223 -0.130 0.000 2.005 16 L HA -0.097 4.232 4.340 -0.020 0.000 0.207 16 L C 2.573 179.302 176.870 -0.234 0.000 1.072 16 L CA 1.680 56.419 54.840 -0.168 0.000 0.744 16 L CB -1.260 40.683 42.059 -0.194 0.000 0.895 16 L HN -0.219 nan 8.230 nan 0.000 0.433 17 I N -0.377 120.024 120.570 -0.283 0.000 2.208 17 I HA -0.298 3.860 4.170 -0.020 0.000 0.245 17 I C 2.605 178.625 176.117 -0.161 0.000 1.097 17 I CA 1.786 62.927 61.300 -0.266 0.000 1.363 17 I CB -0.493 37.330 38.000 -0.296 0.000 1.051 17 I HN 0.502 nan 8.210 nan 0.000 0.413 18 E N 0.815 120.945 120.200 -0.117 0.000 2.047 18 E HA -0.285 4.053 4.350 -0.020 0.000 0.191 18 E C 2.188 178.752 176.600 -0.061 0.000 0.987 18 E CA 1.369 57.729 56.400 -0.067 0.000 0.799 18 E CB -0.049 29.626 29.700 -0.042 0.000 0.752 18 E HN 0.503 nan 8.360 nan 0.000 0.449 19 Q N -0.579 119.180 119.800 -0.068 0.000 2.119 19 Q HA -0.140 4.188 4.340 -0.020 0.000 0.201 19 Q C 1.872 177.842 176.000 -0.051 0.000 0.972 19 Q CA 1.082 56.857 55.803 -0.048 0.000 0.847 19 Q CB 0.256 28.970 28.738 -0.040 0.000 0.903 19 Q HN 0.233 nan 8.270 nan 0.000 0.433 20 Q N -0.097 119.646 119.800 -0.096 0.000 2.392 20 Q HA 0.060 4.388 4.340 -0.020 0.000 0.203 20 Q C -0.251 175.703 176.000 -0.076 0.000 0.917 20 Q CA 0.252 55.999 55.803 -0.093 0.000 0.939 20 Q CB 0.639 29.240 28.738 -0.229 0.000 1.063 20 Q HN 0.257 nan 8.270 nan 0.000 0.516 21 K N 0.817 121.169 120.400 -0.080 0.000 3.162 21 K HA -0.157 4.151 4.320 -0.020 0.000 0.268 21 K C -0.658 175.906 176.600 -0.059 0.000 1.062 21 K CA 0.163 56.416 56.287 -0.056 0.000 0.769 21 K CB -1.804 30.677 32.500 -0.031 0.000 1.274 21 K HN 0.243 nan 8.250 nan 0.000 0.478 22 I N 0.811 121.323 120.570 -0.097 0.000 2.396 22 I HA 0.038 4.196 4.170 -0.020 0.000 0.289 22 I C -1.035 175.081 176.117 -0.002 0.000 1.056 22 I CA -2.158 59.100 61.300 -0.070 0.000 1.365 22 I CB 0.931 38.829 38.000 -0.170 0.000 1.407 22 I HN 0.020 nan 8.210 nan 0.000 0.509 23 P HA 0.012 nan 4.420 nan 0.000 0.216 23 P C 0.376 177.783 177.300 0.179 0.000 1.153 23 P CA 0.452 63.572 63.100 0.034 0.000 0.844 23 P CB 0.329 31.939 31.700 -0.149 0.000 0.787 24 G N -1.223 107.718 108.800 0.235 0.000 2.696 24 G HA2 0.704 4.652 3.960 -0.020 0.000 0.295 24 G HA3 0.704 4.652 3.960 -0.020 0.000 0.295 24 G C -1.893 173.274 174.900 0.445 0.000 1.398 24 G CA -0.393 44.913 45.100 0.343 0.000 0.920 24 G HN 0.054 nan 8.290 nan 0.000 0.492 25 M N 1.068 120.981 119.600 0.521 0.000 2.373 25 M HA 0.648 5.116 4.480 -0.020 0.000 0.290 25 M C -1.717 174.933 176.300 0.583 0.000 1.143 25 M CA -0.549 55.030 55.300 0.464 0.000 0.949 25 M CB 2.013 34.738 32.600 0.209 0.000 1.756 25 M HN 1.065 nan 8.290 nan 0.000 0.494 26 A N 3.694 126.709 122.820 0.325 0.000 2.343 26 A HA 0.871 5.179 4.320 -0.020 0.000 0.316 26 A C -1.631 176.145 177.584 0.320 0.000 1.104 26 A CA -0.604 51.639 52.037 0.344 0.000 0.768 26 A CB 1.652 20.776 19.000 0.207 0.000 1.213 26 A HN 0.628 nan 8.150 nan 0.000 0.456 27 V N 1.045 121.261 119.914 0.503 0.000 2.709 27 V HA 0.802 4.910 4.120 -0.020 0.000 0.308 27 V C 0.124 176.518 176.094 0.500 0.000 1.062 27 V CA -0.273 62.301 62.300 0.457 0.000 0.901 27 V CB 1.760 33.883 31.823 0.499 0.000 1.003 27 V HN 1.369 nan 8.190 nan 0.000 0.425 28 A N 3.851 126.896 122.820 0.375 0.000 2.371 28 A HA 0.892 5.200 4.320 -0.020 0.000 0.311 28 A C -1.126 176.590 177.584 0.221 0.000 1.068 28 A CA -0.577 51.638 52.037 0.295 0.000 0.744 28 A CB 1.846 21.004 19.000 0.264 0.000 1.239 28 A HN 0.662 nan 8.150 nan 0.000 0.435 29 V N 3.251 123.298 119.914 0.222 0.000 2.417 29 V HA 0.351 4.459 4.120 -0.020 0.000 0.291 29 V C -0.846 175.345 176.094 0.162 0.000 1.024 29 V CA -0.303 62.113 62.300 0.194 0.000 0.861 29 V CB 1.379 33.338 31.823 0.227 0.000 0.985 29 V HN 0.716 nan 8.190 nan 0.000 0.436 30 I N 5.781 126.410 120.570 0.099 0.000 2.291 30 I HA 0.328 4.486 4.170 -0.020 0.000 0.290 30 I C -0.544 175.669 176.117 0.160 0.000 1.050 30 I CA -0.181 61.153 61.300 0.057 0.000 1.245 30 I CB 0.440 38.412 38.000 -0.046 0.000 1.405 30 I HN 0.582 nan 8.210 nan 0.000 0.478 31 Y N 5.390 125.749 120.300 0.098 0.000 2.341 31 Y HA 0.318 4.856 4.550 -0.020 0.000 0.338 31 Y C 0.491 176.434 175.900 0.071 0.000 0.965 31 Y CA -0.616 57.540 58.100 0.094 0.000 1.108 31 Y CB 0.918 39.467 38.460 0.148 0.000 1.180 31 Y HN 0.621 nan 8.280 nan 0.000 0.458 32 Q N 4.260 123.796 119.800 -0.441 0.000 2.435 32 Q HA -0.259 4.069 4.340 -0.020 0.000 0.286 32 Q C 0.919 176.812 176.000 -0.178 0.000 1.229 32 Q CA 1.089 56.662 55.803 -0.384 0.000 0.884 32 Q CB -1.692 26.744 28.738 -0.503 0.000 1.245 32 Q HN 1.286 nan 8.270 nan 0.000 0.488 33 G N -0.021 108.699 108.800 -0.132 0.000 2.198 33 G HA2 -0.339 3.609 3.960 -0.020 0.000 0.260 33 G HA3 -0.339 3.609 3.960 -0.020 0.000 0.260 33 G C -0.145 174.691 174.900 -0.106 0.000 1.025 33 G CA 0.831 45.862 45.100 -0.116 0.000 0.769 33 G HN 0.288 nan 8.290 nan 0.000 0.507 34 K N 0.422 120.768 120.400 -0.089 0.000 2.427 34 K HA 0.539 4.847 4.320 -0.020 0.000 0.252 34 K C -2.707 173.671 176.600 -0.370 0.000 0.931 34 K CA -2.183 53.978 56.287 -0.211 0.000 0.793 34 K CB 3.117 35.495 32.500 -0.204 0.000 1.211 34 K HN 0.034 nan 8.250 nan 0.000 0.426 35 P HA 0.242 nan 4.420 nan 0.000 0.286 35 P C -1.499 175.136 177.300 -1.108 0.000 1.261 35 P CA -0.379 62.340 63.100 -0.635 0.000 0.821 35 P CB 0.790 32.179 31.700 -0.518 0.000 1.013 36 Y N 0.819 120.784 120.300 -0.559 0.000 2.373 36 Y HA 0.415 4.953 4.550 -0.020 0.000 0.336 36 Y C -0.035 175.476 175.900 -0.647 0.000 0.979 36 Y CA -0.442 57.355 58.100 -0.505 0.000 1.080 36 Y CB 1.703 40.073 38.460 -0.149 0.000 1.190 36 Y HN 0.289 nan 8.280 nan 0.000 0.446 37 Y N 2.449 122.569 120.300 -0.300 0.000 2.457 37 Y HA 0.737 5.275 4.550 -0.019 0.000 0.333 37 Y C -0.852 174.566 175.900 -0.803 0.000 1.119 37 Y CA -1.225 56.696 58.100 -0.298 0.000 1.143 37 Y CB 1.572 39.939 38.460 -0.154 0.000 1.230 37 Y HN 0.386 nan 8.280 nan 0.000 0.469 38 F N -0.197 119.827 119.950 0.122 0.000 2.601 38 F HA 0.641 5.155 4.527 -0.020 0.000 0.309 38 F C -0.476 175.162 175.800 -0.270 0.000 1.089 38 F CA -0.914 56.961 58.000 -0.207 0.000 0.940 38 F CB 2.584 41.406 39.000 -0.296 0.000 1.273 38 F HN 0.404 nan 8.300 nan 0.000 0.450 39 T N -1.561 112.727 114.554 -0.443 0.000 2.956 39 T HA 0.618 4.956 4.350 -0.020 0.000 0.312 39 T C -1.659 172.836 174.700 -0.341 0.000 1.151 39 T CA -0.773 61.234 62.100 -0.156 0.000 1.024 39 T CB 1.622 70.503 68.868 0.022 0.000 1.140 39 T HN 0.629 nan 8.240 nan 0.000 0.473 40 W N 0.466 121.863 121.300 0.163 0.000 3.031 40 W HA 0.529 5.177 4.660 -0.021 0.000 0.337 40 W C 0.980 177.539 176.519 0.068 0.000 1.187 40 W CA -0.332 57.080 57.345 0.112 0.000 1.166 40 W CB 1.634 31.168 29.460 0.124 0.000 1.437 40 W HN 1.368 nan 8.180 nan 0.000 0.551 41 G N 1.132 110.074 108.800 0.238 0.000 2.581 41 G HA2 -0.326 3.622 3.960 -0.020 0.000 0.291 41 G HA3 -0.326 3.622 3.960 -0.020 0.000 0.291 41 G C -1.405 173.348 174.900 -0.246 0.000 1.277 41 G CA 0.243 45.379 45.100 0.060 0.000 0.959 41 G HN 0.503 nan 8.290 nan 0.000 0.554 42 Y N 0.294 120.679 120.300 0.141 0.000 2.377 42 Y HA 0.587 5.127 4.550 -0.017 0.000 0.339 42 Y C 1.348 177.341 175.900 0.155 0.000 1.011 42 Y CA 0.037 58.210 58.100 0.121 0.000 1.093 42 Y CB 1.942 40.437 38.460 0.058 0.000 1.201 42 Y HN 0.746 nan 8.280 nan 0.000 0.455 43 A N 1.055 124.029 122.820 0.257 0.000 1.975 43 A HA 0.000 4.308 4.320 -0.020 0.000 0.215 43 A C 0.200 177.990 177.584 0.343 0.000 1.170 43 A CA 1.248 53.406 52.037 0.202 0.000 0.656 43 A CB 0.115 19.177 19.000 0.104 0.000 0.821 43 A HN 0.656 nan 8.150 nan 0.000 0.449 44 D N -0.986 119.654 120.400 0.399 0.000 2.375 44 D HA 0.329 4.958 4.640 -0.020 0.000 0.241 44 D C 0.570 177.048 176.300 0.296 0.000 1.361 44 D CA -0.439 53.824 54.000 0.438 0.000 0.995 44 D CB 0.507 41.549 40.800 0.403 0.000 1.312 44 D HN 0.127 nan 8.370 nan 0.000 0.576 45 I N 2.037 122.721 120.570 0.189 0.000 2.208 45 I HA -0.266 3.893 4.170 -0.020 0.000 0.245 45 I C 2.402 178.446 176.117 -0.122 0.000 1.097 45 I CA 1.412 62.636 61.300 -0.127 0.000 1.363 45 I CB -0.055 37.758 38.000 -0.311 0.000 1.051 45 I HN 0.425 nan 8.210 nan 0.000 0.413 46 A N 0.935 123.734 122.820 -0.035 0.000 1.858 46 A HA -0.185 4.123 4.320 -0.020 0.000 0.216 46 A C 2.144 179.716 177.584 -0.020 0.000 1.190 46 A CA 1.482 53.484 52.037 -0.058 0.000 0.617 46 A CB -0.408 18.539 19.000 -0.087 0.000 0.827 46 A HN 0.336 nan 8.150 nan 0.000 0.443 47 K N -0.303 120.120 120.400 0.039 0.000 2.505 47 K HA 0.093 4.401 4.320 -0.020 0.000 0.192 47 K C -0.430 176.236 176.600 0.110 0.000 1.025 47 K CA 0.268 56.598 56.287 0.072 0.000 1.086 47 K CB -0.003 32.562 32.500 0.108 0.000 0.840 47 K HN 0.460 nan 8.250 nan 0.000 0.514 48 K N 1.415 121.880 120.400 0.109 0.000 3.012 48 K HA -0.189 4.119 4.320 -0.020 0.000 0.259 48 K C -0.720 176.114 176.600 0.390 0.000 0.989 48 K CA 0.610 57.034 56.287 0.228 0.000 0.728 48 K CB -1.024 31.572 32.500 0.160 0.000 1.260 48 K HN 0.198 nan 8.250 nan 0.000 0.480 49 Q N 0.518 120.521 119.800 0.340 0.000 2.294 49 Q HA 0.205 4.533 4.340 -0.020 0.000 0.257 49 Q C -2.062 174.043 176.000 0.175 0.000 0.955 49 Q CA -1.917 54.021 55.803 0.225 0.000 0.936 49 Q CB 0.832 29.681 28.738 0.185 0.000 1.188 49 Q HN 0.151 nan 8.270 nan 0.000 0.420 50 P HA 0.093 nan 4.420 nan 0.000 0.274 50 P C -0.225 177.053 177.300 -0.036 0.000 1.246 50 P CA -0.381 62.599 63.100 -0.200 0.000 0.795 50 P CB 0.917 32.498 31.700 -0.199 0.000 1.006 51 V N 1.970 121.881 119.914 -0.005 0.000 2.555 51 V HA 0.257 4.365 4.120 -0.020 0.000 0.286 51 V C 1.225 177.374 176.094 0.093 0.000 1.044 51 V CA 0.534 62.904 62.300 0.117 0.000 1.026 51 V CB 0.395 32.391 31.823 0.289 0.000 0.981 51 V HN 0.867 nan 8.190 nan 0.000 0.480 52 T N 1.420 116.031 114.554 0.095 0.000 2.773 52 T HA 0.354 4.693 4.350 -0.020 0.000 0.278 52 T C 0.501 175.238 174.700 0.062 0.000 1.011 52 T CA -0.720 61.407 62.100 0.044 0.000 1.014 52 T CB 1.599 70.468 68.868 0.003 0.000 1.293 52 T HN 0.436 nan 8.240 nan 0.000 0.554 53 Q N -0.399 119.380 119.800 -0.036 0.000 2.500 53 Q HA -0.021 4.307 4.340 -0.020 0.000 0.213 53 Q C 1.283 177.221 176.000 -0.103 0.000 0.974 53 Q CA 0.990 56.718 55.803 -0.125 0.000 0.918 53 Q CB -0.102 28.448 28.738 -0.314 0.000 0.980 53 Q HN 0.535 nan 8.270 nan 0.000 0.505 54 Q N -0.769 118.998 119.800 -0.056 0.000 2.282 54 Q HA 0.092 4.420 4.340 -0.020 0.000 0.206 54 Q C -0.195 175.824 176.000 0.032 0.000 0.878 54 Q CA 0.245 56.009 55.803 -0.064 0.000 0.944 54 Q CB 0.990 29.671 28.738 -0.095 0.000 1.100 54 Q HN 0.072 nan 8.270 nan 0.000 0.509 55 T N 1.207 115.815 114.554 0.090 0.000 2.888 55 T HA 0.209 4.548 4.350 -0.020 0.000 0.301 55 T C 0.059 174.845 174.700 0.143 0.000 1.001 55 T CA -0.005 62.141 62.100 0.077 0.000 1.147 55 T CB 0.333 69.209 68.868 0.012 0.000 0.931 55 T HN 0.140 nan 8.240 nan 0.000 0.541 56 L N 3.638 124.912 121.223 0.085 0.000 2.326 56 L HA 0.527 4.856 4.340 -0.020 0.000 0.278 56 L C -0.513 176.422 176.870 0.109 0.000 1.092 56 L CA -0.491 54.429 54.840 0.134 0.000 0.810 56 L CB 0.492 42.574 42.059 0.039 0.000 1.153 56 L HN 0.547 nan 8.230 nan 0.000 0.439 57 F N 0.483 120.485 119.950 0.087 0.000 2.563 57 F HA 0.351 4.867 4.527 -0.018 0.000 0.316 57 F C 0.324 175.904 175.800 -0.366 0.000 1.076 57 F CA -0.826 57.185 58.000 0.017 0.000 0.921 57 F CB 1.635 40.787 39.000 0.253 0.000 1.209 57 F HN 0.382 nan 8.300 nan 0.000 0.462 58 E N 2.556 122.175 120.200 -0.967 0.000 2.324 58 E HA 0.166 4.504 4.350 -0.020 0.000 0.271 58 E C 0.498 177.004 176.600 -0.157 0.000 1.028 58 E CA -0.004 56.044 56.400 -0.586 0.000 0.890 58 E CB 0.813 30.052 29.700 -0.767 0.000 1.004 58 E HN 0.622 nan 8.360 nan 0.000 0.431 59 L N 2.917 124.139 121.223 -0.002 0.000 2.375 59 L HA 0.094 4.422 4.340 -0.020 0.000 0.215 59 L C 1.423 178.391 176.870 0.163 0.000 1.108 59 L CA 0.487 55.395 54.840 0.114 0.000 0.830 59 L CB -0.703 41.429 42.059 0.122 0.000 0.959 59 L HN 0.908 nan 8.230 nan 0.000 0.457 60 G N 0.416 109.319 108.800 0.170 0.000 2.596 60 G HA2 -0.394 3.555 3.960 -0.020 0.000 0.295 60 G HA3 -0.394 3.555 3.960 -0.020 0.000 0.295 60 G C 0.877 175.929 174.900 0.253 0.000 1.240 60 G CA 0.370 45.605 45.100 0.225 0.000 0.985 60 G HN 0.194 nan 8.290 nan 0.000 0.555 61 S N -0.320 115.526 115.700 0.243 0.000 2.440 61 S HA -0.073 4.385 4.470 -0.020 0.000 0.238 61 S C 2.449 177.177 174.600 0.214 0.000 1.010 61 S CA 1.617 59.977 58.200 0.267 0.000 0.972 61 S CB -0.263 63.127 63.200 0.315 0.000 0.774 61 S HN 0.853 nan 8.310 nan 0.000 0.501 62 V N 1.770 121.793 119.914 0.180 0.000 2.828 62 V HA -0.157 3.951 4.120 -0.020 0.000 0.260 62 V C 2.139 178.336 176.094 0.171 0.000 1.101 62 V CA 1.478 63.859 62.300 0.136 0.000 1.123 62 V CB -0.931 30.991 31.823 0.167 0.000 0.704 62 V HN 0.450 nan 8.190 nan 0.000 0.493 63 S N -0.212 115.620 115.700 0.221 0.000 2.419 63 S HA -0.213 4.245 4.470 -0.020 0.000 0.233 63 S C 1.924 176.675 174.600 0.252 0.000 1.016 63 S CA 1.251 59.614 58.200 0.272 0.000 0.974 63 S CB -0.258 63.045 63.200 0.172 0.000 0.786 63 S HN 0.657 nan 8.310 nan 0.000 0.492 64 K N 0.982 121.487 120.400 0.175 0.000 2.211 64 K HA -0.117 4.191 4.320 -0.020 0.000 0.204 64 K C 2.464 179.095 176.600 0.052 0.000 1.047 64 K CA 1.624 57.996 56.287 0.142 0.000 0.935 64 K CB -0.546 32.061 32.500 0.178 0.000 0.728 64 K HN 0.627 nan 8.250 nan 0.000 0.452 65 T N -0.903 113.581 114.554 -0.116 0.000 2.777 65 T HA -0.130 4.208 4.350 -0.020 0.000 0.266 65 T C 1.788 176.461 174.700 -0.046 0.000 1.040 65 T CA 0.915 62.771 62.100 -0.406 0.000 1.141 65 T CB -0.483 67.746 68.868 -1.066 0.000 0.868 65 T HN 0.055 nan 8.240 nan 0.000 0.444 66 F N 2.169 122.158 119.950 0.066 0.000 2.171 66 F HA -0.007 4.508 4.527 -0.019 0.000 0.300 66 F C 3.007 178.860 175.800 0.088 0.000 1.090 66 F CA 1.440 59.444 58.000 0.007 0.000 1.293 66 F CB -1.030 37.864 39.000 -0.177 0.000 1.013 66 F HN 0.160 nan 8.300 nan 0.000 0.486 67 T N -0.692 114.051 114.554 0.314 0.000 2.777 67 T HA -0.109 4.230 4.350 -0.020 0.000 0.266 67 T C 2.372 177.253 174.700 0.301 0.000 1.040 67 T CA 1.324 63.627 62.100 0.339 0.000 1.141 67 T CB -0.982 68.090 68.868 0.341 0.000 0.868 67 T HN 0.437 nan 8.240 nan 0.000 0.444 68 G N 1.102 110.041 108.800 0.232 0.000 2.418 68 G HA2 -0.173 3.776 3.960 -0.020 0.000 0.217 68 G HA3 -0.173 3.776 3.960 -0.020 0.000 0.217 68 G C 1.690 176.738 174.900 0.246 0.000 1.158 68 G CA 0.863 46.092 45.100 0.215 0.000 0.771 68 G HN 0.434 nan 8.290 nan 0.000 0.545 69 V N 0.625 120.693 119.914 0.257 0.000 2.358 69 V HA -0.100 4.008 4.120 -0.020 0.000 0.246 69 V C 2.660 178.872 176.094 0.196 0.000 1.047 69 V CA 1.532 63.996 62.300 0.274 0.000 1.035 69 V CB -0.377 31.708 31.823 0.437 0.000 0.658 69 V HN 0.345 nan 8.190 nan 0.000 0.452 70 L N 1.343 122.654 121.223 0.147 0.000 2.083 70 L HA -0.003 4.325 4.340 -0.020 0.000 0.209 70 L C 2.299 179.184 176.870 0.025 0.000 1.083 70 L CA 2.371 57.219 54.840 0.015 0.000 0.752 70 L CB -1.199 40.776 42.059 -0.141 0.000 0.899 70 L HN 0.261 nan 8.230 nan 0.000 0.433 71 G N -1.109 107.765 108.800 0.124 0.000 2.402 71 G HA2 -0.191 3.757 3.960 -0.020 0.000 0.216 71 G HA3 -0.191 3.757 3.960 -0.020 0.000 0.216 71 G C 1.523 176.525 174.900 0.170 0.000 1.162 71 G CA 0.496 45.681 45.100 0.142 0.000 0.777 71 G HN 0.574 nan 8.290 nan 0.000 0.539 72 G N 0.470 109.384 108.800 0.191 0.000 2.432 72 G HA2 -0.198 3.750 3.960 -0.020 0.000 0.219 72 G HA3 -0.198 3.750 3.960 -0.020 0.000 0.219 72 G C 1.417 176.375 174.900 0.096 0.000 1.135 72 G CA 1.337 46.527 45.100 0.150 0.000 0.767 72 G HN 0.526 nan 8.290 nan 0.000 0.550 73 D N 0.266 120.709 120.400 0.072 0.000 2.183 73 D HA 0.129 4.757 4.640 -0.020 0.000 0.203 73 D C 2.617 178.921 176.300 0.007 0.000 0.969 73 D CA 1.160 55.181 54.000 0.035 0.000 0.842 73 D CB -0.187 40.624 40.800 0.018 0.000 0.957 73 D HN 0.216 nan 8.370 nan 0.000 0.484 74 A N 0.043 122.855 122.820 -0.012 0.000 1.930 74 A HA -0.050 4.259 4.320 -0.020 0.000 0.217 74 A C 2.248 179.825 177.584 -0.012 0.000 1.175 74 A CA 0.817 52.829 52.037 -0.042 0.000 0.627 74 A CB -0.675 18.262 19.000 -0.104 0.000 0.815 74 A HN 0.353 nan 8.150 nan 0.000 0.443 75 I N -0.112 120.471 120.570 0.021 0.000 2.142 75 I HA -0.294 3.864 4.170 -0.020 0.000 0.240 75 I C 2.994 179.133 176.117 0.037 0.000 1.078 75 I CA 1.156 62.481 61.300 0.042 0.000 1.343 75 I CB -0.381 37.665 38.000 0.076 0.000 1.046 75 I HN 0.338 nan 8.210 nan 0.000 0.405 76 A N 0.836 123.678 122.820 0.038 0.000 1.948 76 A HA -0.235 4.073 4.320 -0.020 0.000 0.220 76 A C 2.278 179.873 177.584 0.019 0.000 1.177 76 A CA 1.735 53.790 52.037 0.030 0.000 0.636 76 A CB -0.676 18.342 19.000 0.031 0.000 0.815 76 A HN 0.403 nan 8.150 nan 0.000 0.449 77 R N -1.446 119.061 120.500 0.011 0.000 2.313 77 R HA 0.198 4.526 4.340 -0.020 0.000 0.199 77 R C 1.313 177.620 176.300 0.011 0.000 0.958 77 R CA 0.497 56.600 56.100 0.005 0.000 1.047 77 R CB -0.213 30.082 30.300 -0.008 0.000 0.955 77 R HN 0.716 nan 8.270 nan 0.000 0.481 78 G N 1.251 110.063 108.800 0.020 0.000 2.153 78 G HA2 -0.325 3.623 3.960 -0.020 0.000 0.252 78 G HA3 -0.325 3.623 3.960 -0.020 0.000 0.252 78 G C 0.553 175.475 174.900 0.037 0.000 0.994 78 G CA 0.572 45.690 45.100 0.030 0.000 0.698 78 G HN 0.456 nan 8.290 nan 0.000 0.521 79 E N -0.646 119.568 120.200 0.023 0.000 2.158 79 E HA 0.251 4.590 4.350 -0.020 0.000 0.191 79 E C 1.566 178.200 176.600 0.056 0.000 0.982 79 E CA 1.163 57.579 56.400 0.028 0.000 0.823 79 E CB 0.135 29.826 29.700 -0.015 0.000 0.766 79 E HN 0.910 nan 8.360 nan 0.000 0.468 80 I N -3.307 117.272 120.570 0.015 0.000 3.279 80 I HA 0.510 4.668 4.170 -0.020 0.000 0.315 80 I C -1.329 174.827 176.117 0.066 0.000 1.187 80 I CA -1.212 60.095 61.300 0.011 0.000 0.953 80 I CB 2.262 40.100 38.000 -0.270 0.000 1.279 80 I HN -0.382 nan 8.210 nan 0.000 0.465 81 K N 1.710 122.175 120.400 0.109 0.000 2.501 81 K HA 0.475 4.784 4.320 -0.020 0.000 0.252 81 K C -0.071 176.596 176.600 0.112 0.000 0.934 81 K CA -0.732 55.618 56.287 0.106 0.000 0.797 81 K CB 2.839 35.407 32.500 0.114 0.000 1.270 81 K HN 0.624 nan 8.250 nan 0.000 0.431 82 L N 1.041 122.315 121.223 0.085 0.000 2.362 82 L HA -0.144 4.184 4.340 -0.020 0.000 0.219 82 L C 1.837 178.733 176.870 0.043 0.000 1.134 82 L CA 1.284 56.155 54.840 0.052 0.000 0.807 82 L CB -0.254 41.787 42.059 -0.030 0.000 0.927 82 L HN 0.661 nan 8.230 nan 0.000 0.447 83 S N -2.998 112.742 115.700 0.067 0.000 2.558 83 S HA 0.043 4.501 4.470 -0.020 0.000 0.217 83 S C 0.550 175.215 174.600 0.108 0.000 0.975 83 S CA -0.464 57.775 58.200 0.065 0.000 0.912 83 S CB -0.244 62.991 63.200 0.059 0.000 0.776 83 S HN 0.203 nan 8.310 nan 0.000 0.526 84 D N 4.129 124.625 120.400 0.160 0.000 2.372 84 D HA 0.292 4.921 4.640 -0.020 0.000 0.243 84 D C -2.420 174.015 176.300 0.226 0.000 1.121 84 D CA -1.417 52.709 54.000 0.210 0.000 0.898 84 D CB 0.650 41.675 40.800 0.374 0.000 1.202 84 D HN 0.200 nan 8.370 nan 0.000 0.428 85 P HA 0.071 nan 4.420 nan 0.000 0.274 85 P C 0.602 178.065 177.300 0.272 0.000 1.231 85 P CA -0.274 62.959 63.100 0.222 0.000 0.790 85 P CB 0.714 32.517 31.700 0.171 0.000 0.951 86 T N 0.667 115.415 114.554 0.324 0.000 2.699 86 T HA -0.160 4.178 4.350 -0.020 0.000 0.268 86 T C 1.721 176.569 174.700 0.247 0.000 1.036 86 T CA 2.666 64.963 62.100 0.327 0.000 1.147 86 T CB -1.167 67.936 68.868 0.391 0.000 0.862 86 T HN 0.655 nan 8.240 nan 0.000 0.446 87 T N 0.478 115.139 114.554 0.177 0.000 2.996 87 T HA -0.053 4.285 4.350 -0.020 0.000 0.271 87 T C 1.710 176.431 174.700 0.036 0.000 1.126 87 T CA 1.042 63.194 62.100 0.086 0.000 1.103 87 T CB -0.304 68.600 68.868 0.060 0.000 0.870 87 T HN 0.371 nan 8.240 nan 0.000 0.528 88 K N 0.187 120.573 120.400 -0.022 0.000 2.211 88 K HA -0.079 4.229 4.320 -0.020 0.000 0.203 88 K C 0.638 176.956 176.600 -0.470 0.000 1.050 88 K CA 1.026 57.145 56.287 -0.280 0.000 0.945 88 K CB -0.093 32.133 32.500 -0.457 0.000 0.732 88 K HN 0.576 nan 8.250 nan 0.000 0.451 89 Y N -2.274 118.068 120.300 0.069 0.000 2.507 89 Y HA 0.141 4.679 4.550 -0.020 0.000 0.254 89 Y C -0.179 175.778 175.900 0.094 0.000 1.171 89 Y CA -0.647 57.475 58.100 0.038 0.000 1.238 89 Y CB 0.634 39.082 38.460 -0.021 0.000 1.148 89 Y HN 0.115 nan 8.280 nan 0.000 0.525 90 W N 2.649 123.938 121.300 -0.019 0.000 1.328 90 W HA 0.342 4.990 4.660 -0.020 0.000 0.320 90 W C -2.505 173.961 176.519 -0.089 0.000 0.959 90 W CA -2.971 54.334 57.345 -0.067 0.000 1.207 90 W CB 0.674 30.057 29.460 -0.129 0.000 1.304 90 W HN -0.182 nan 8.180 nan 0.000 0.408 91 P HA -0.198 nan 4.420 nan 0.000 0.222 91 P C 0.768 178.013 177.300 -0.091 0.000 1.142 91 P CA 1.645 64.746 63.100 0.001 0.000 0.788 91 P CB 0.420 32.126 31.700 0.009 0.000 0.767 92 E N -0.818 119.286 120.200 -0.161 0.000 2.511 92 E HA -0.010 4.328 4.350 -0.020 0.000 0.196 92 E C 0.621 176.935 176.600 -0.475 0.000 1.066 92 E CA 0.147 56.380 56.400 -0.278 0.000 0.871 92 E CB -0.696 28.863 29.700 -0.234 0.000 0.863 92 E HN 0.129 nan 8.360 nan 0.000 0.520 93 L N 1.541 122.423 121.223 -0.568 0.000 2.466 93 L HA 0.134 4.462 4.340 -0.020 0.000 0.248 93 L C 0.775 177.470 176.870 -0.291 0.000 1.240 93 L CA 0.252 54.709 54.840 -0.638 0.000 1.180 93 L CB -0.395 41.147 42.059 -0.860 0.000 1.413 93 L HN 0.026 nan 8.230 nan 0.000 0.406 94 T N -1.498 112.946 114.554 -0.183 0.000 3.129 94 T HA 0.325 4.663 4.350 -0.020 0.000 0.251 94 T C 0.898 175.609 174.700 0.019 0.000 1.117 94 T CA 0.207 62.272 62.100 -0.058 0.000 1.034 94 T CB -0.054 68.779 68.868 -0.059 0.000 0.968 94 T HN 0.464 nan 8.240 nan 0.000 0.526 95 A N 2.022 124.878 122.820 0.059 0.000 2.477 95 A HA 0.339 4.647 4.320 -0.020 0.000 0.246 95 A C 1.645 179.347 177.584 0.196 0.000 1.078 95 A CA -0.212 51.905 52.037 0.133 0.000 0.770 95 A CB 0.271 19.386 19.000 0.192 0.000 1.011 95 A HN 0.490 nan 8.150 nan 0.000 0.494 96 K N 1.622 122.077 120.400 0.092 0.000 2.113 96 K HA -0.249 4.059 4.320 -0.020 0.000 0.208 96 K C 1.770 178.388 176.600 0.030 0.000 1.047 96 K CA 2.025 58.346 56.287 0.057 0.000 0.928 96 K CB -0.072 32.431 32.500 0.006 0.000 0.716 96 K HN 0.884 nan 8.250 nan 0.000 0.446 97 Q N -0.456 119.318 119.800 -0.045 0.000 2.439 97 Q HA -0.188 4.140 4.340 -0.020 0.000 0.211 97 Q C 1.061 176.898 176.000 -0.272 0.000 0.978 97 Q CA 1.337 57.004 55.803 -0.227 0.000 0.897 97 Q CB -0.495 27.971 28.738 -0.454 0.000 0.956 97 Q HN 0.550 nan 8.270 nan 0.000 0.483 98 W N 1.806 123.137 121.300 0.052 0.000 2.905 98 W HA 0.123 4.771 4.660 -0.020 0.000 0.251 98 W C 0.648 177.225 176.519 0.096 0.000 1.305 98 W CA -0.213 57.197 57.345 0.109 0.000 1.465 98 W CB -0.031 29.486 29.460 0.095 0.000 1.122 98 W HN 0.123 nan 8.180 nan 0.000 0.659 99 N N 0.557 119.374 118.700 0.195 0.000 2.468 99 N HA 0.246 4.974 4.740 -0.020 0.000 0.265 99 N C 1.060 176.647 175.510 0.128 0.000 1.199 99 N CA 1.818 54.959 53.050 0.153 0.000 0.928 99 N CB 0.735 39.281 38.487 0.098 0.000 1.059 99 N HN 0.226 nan 8.380 nan 0.000 0.467 100 G N 3.029 111.930 108.800 0.167 0.000 2.234 100 G HA2 -0.230 3.718 3.960 -0.020 0.000 0.235 100 G HA3 -0.230 3.718 3.960 -0.020 0.000 0.235 100 G C 0.158 175.212 174.900 0.257 0.000 0.997 100 G CA 0.102 45.309 45.100 0.177 0.000 0.623 100 G HN 0.583 nan 8.290 nan 0.000 0.514 101 I N 3.189 123.921 120.570 0.271 0.000 2.337 101 I HA 0.394 4.552 4.170 -0.020 0.000 0.291 101 I C 1.155 177.575 176.117 0.505 0.000 1.046 101 I CA 0.199 61.732 61.300 0.388 0.000 1.324 101 I CB 1.053 39.202 38.000 0.249 0.000 1.409 101 I HN 0.310 nan 8.210 nan 0.000 0.494 102 T N 3.082 117.998 114.554 0.605 0.000 2.944 102 T HA 0.444 4.782 4.350 -0.020 0.000 0.284 102 T C 1.232 176.060 174.700 0.212 0.000 1.010 102 T CA -0.896 61.362 62.100 0.263 0.000 1.025 102 T CB 1.619 70.491 68.868 0.008 0.000 1.079 102 T HN 0.430 nan 8.240 nan 0.000 0.516 103 L N 0.523 121.863 121.223 0.194 0.000 2.127 103 L HA -0.059 4.269 4.340 -0.020 0.000 0.211 103 L C 2.504 179.394 176.870 0.034 0.000 1.089 103 L CA 0.964 55.942 54.840 0.230 0.000 0.757 103 L CB -0.811 41.413 42.059 0.275 0.000 0.899 103 L HN 0.617 nan 8.230 nan 0.000 0.434 104 L N -0.272 120.899 121.223 -0.086 0.000 2.012 104 L HA -0.242 4.086 4.340 -0.020 0.000 0.210 104 L C 2.398 179.197 176.870 -0.117 0.000 1.073 104 L CA 1.970 56.682 54.840 -0.213 0.000 0.748 104 L CB -0.718 41.215 42.059 -0.210 0.000 0.891 104 L HN 0.235 nan 8.230 nan 0.000 0.431 105 H N -1.024 118.107 119.070 0.101 0.000 2.387 105 H HA -0.139 4.405 4.556 -0.020 0.000 0.299 105 H C 2.246 177.560 175.328 -0.022 0.000 1.099 105 H CA 1.649 57.741 56.048 0.073 0.000 1.315 105 H CB -0.175 29.653 29.762 0.110 0.000 1.380 105 H HN 0.323 nan 8.280 nan 0.000 0.513 106 L N 0.104 121.396 121.223 0.115 0.000 1.994 106 L HA -0.156 4.172 4.340 -0.020 0.000 0.208 106 L C 2.758 179.531 176.870 -0.162 0.000 1.071 106 L CA 0.975 55.853 54.840 0.064 0.000 0.745 106 L CB -0.547 41.635 42.059 0.205 0.000 0.892 106 L HN 0.361 nan 8.230 nan 0.000 0.431 107 A N -0.429 122.114 122.820 -0.462 0.000 2.067 107 A HA -0.136 4.172 4.320 -0.020 0.000 0.219 107 A C 2.006 179.148 177.584 -0.736 0.000 1.158 107 A CA 1.849 53.368 52.037 -0.863 0.000 0.661 107 A CB -0.619 17.305 19.000 -1.792 0.000 0.801 107 A HN 0.542 nan 8.150 nan 0.000 0.452 108 T N -6.383 107.862 114.554 -0.515 0.000 3.129 108 T HA 0.307 4.645 4.350 -0.020 0.000 0.267 108 T C 0.290 174.790 174.700 -0.333 0.000 1.018 108 T CA 0.238 62.075 62.100 -0.438 0.000 0.903 108 T CB -0.787 68.109 68.868 0.046 0.000 1.067 108 T HN 0.684 nan 8.240 nan 0.000 0.549 109 Y N 1.027 121.301 120.300 -0.043 0.000 4.272 109 Y HA -0.270 4.268 4.550 -0.020 0.000 0.232 109 Y C 1.104 176.967 175.900 -0.062 0.000 1.149 109 Y CA 0.522 58.599 58.100 -0.039 0.000 1.961 109 Y CB -2.950 35.502 38.460 -0.013 0.000 1.611 109 Y HN 0.588 nan 8.280 nan 0.000 0.682 110 T N -4.260 110.289 114.554 -0.008 0.000 3.228 110 T HA 0.672 5.011 4.350 -0.020 0.000 0.278 110 T C 1.282 175.957 174.700 -0.041 0.000 1.014 110 T CA 0.120 62.140 62.100 -0.135 0.000 0.904 110 T CB 0.803 69.318 68.868 -0.590 0.000 1.110 110 T HN 0.477 nan 8.240 nan 0.000 0.541 111 A N 1.238 124.088 122.820 0.049 0.000 2.119 111 A HA 0.570 4.878 4.320 -0.020 0.000 0.217 111 A C 1.928 179.575 177.584 0.104 0.000 1.153 111 A CA 0.684 52.730 52.037 0.015 0.000 0.692 111 A CB -0.808 18.184 19.000 -0.012 0.000 0.799 111 A HN 1.499 nan 8.150 nan 0.000 0.458 112 G N -3.376 105.577 108.800 0.255 0.000 2.157 112 G HA2 0.384 4.332 3.960 -0.020 0.000 0.114 112 G HA3 0.384 4.332 3.960 -0.020 0.000 0.114 112 G C 1.013 176.135 174.900 0.371 0.000 1.041 112 G CA 0.397 45.758 45.100 0.435 0.000 0.714 112 G HN 1.970 nan 8.290 nan 0.000 0.492 113 G N -0.820 108.196 108.800 0.360 0.000 2.141 113 G HA2 -0.084 3.864 3.960 -0.020 0.000 0.164 113 G HA3 -0.084 3.864 3.960 -0.020 0.000 0.164 113 G C 0.460 175.453 174.900 0.155 0.000 1.009 113 G CA -0.041 45.102 45.100 0.070 0.000 0.677 113 G HN 1.205 nan 8.290 nan 0.000 0.508 114 L N 2.090 123.247 121.223 -0.111 0.000 2.543 114 L HA 0.210 4.538 4.340 -0.020 0.000 0.285 114 L C -0.809 176.009 176.870 -0.086 0.000 1.236 114 L CA -0.971 53.571 54.840 -0.496 0.000 0.871 114 L CB 0.316 42.097 42.059 -0.464 0.000 1.121 114 L HN 0.109 nan 8.230 nan 0.000 0.501 115 P HA -0.041 nan 4.420 nan 0.000 0.271 115 P C 0.550 177.901 177.300 0.086 0.000 1.218 115 P CA -0.509 62.650 63.100 0.099 0.000 0.780 115 P CB 1.071 32.879 31.700 0.180 0.000 0.901 116 L N 1.431 122.701 121.223 0.078 0.000 2.051 116 L HA -0.173 4.156 4.340 -0.020 0.000 0.214 116 L C 1.074 177.976 176.870 0.054 0.000 1.076 116 L CA 1.969 56.847 54.840 0.065 0.000 0.758 116 L CB -0.721 41.389 42.059 0.084 0.000 0.890 116 L HN 0.606 nan 8.230 nan 0.000 0.433 117 Q N -1.414 118.415 119.800 0.049 0.000 2.389 117 Q HA 0.444 4.772 4.340 -0.020 0.000 0.277 117 Q C -1.052 174.921 176.000 -0.044 0.000 1.082 117 Q CA -0.974 54.842 55.803 0.022 0.000 0.810 117 Q CB 1.791 30.531 28.738 0.004 0.000 1.374 117 Q HN -0.099 nan 8.270 nan 0.000 0.422 118 V N 3.166 123.019 119.914 -0.101 0.000 2.585 118 V HA 0.172 4.280 4.120 -0.020 0.000 0.296 118 V C -1.961 173.930 176.094 -0.338 0.000 1.035 118 V CA -0.948 61.122 62.300 -0.383 0.000 1.084 118 V CB 0.314 31.966 31.823 -0.285 0.000 0.953 118 V HN 0.740 nan 8.190 nan 0.000 0.483 119 P HA 0.080 nan 4.420 nan 0.000 0.267 119 P C 0.435 177.631 177.300 -0.174 0.000 1.200 119 P CA -0.140 62.813 63.100 -0.244 0.000 0.772 119 P CB 0.482 32.047 31.700 -0.224 0.000 0.855 120 D N 1.673 122.019 120.400 -0.091 0.000 2.265 120 D HA -0.154 4.474 4.640 -0.020 0.000 0.208 120 D C 1.391 177.661 176.300 -0.050 0.000 0.977 120 D CA 1.091 55.059 54.000 -0.053 0.000 0.871 120 D CB 0.004 40.789 40.800 -0.025 0.000 0.925 120 D HN 0.548 nan 8.370 nan 0.000 0.485 121 E N 0.558 120.724 120.200 -0.057 0.000 2.418 121 E HA -0.043 4.295 4.350 -0.020 0.000 0.197 121 E C 0.792 177.365 176.600 -0.045 0.000 1.026 121 E CA 0.061 56.438 56.400 -0.037 0.000 0.862 121 E CB -0.177 29.510 29.700 -0.023 0.000 0.799 121 E HN 0.067 nan 8.360 nan 0.000 0.518 122 V N 3.140 123.000 119.914 -0.090 0.000 2.397 122 V HA -0.001 4.107 4.120 -0.020 0.000 0.262 122 V C 1.446 177.516 176.094 -0.041 0.000 1.047 122 V CA 0.343 62.595 62.300 -0.080 0.000 1.003 122 V CB 0.813 32.528 31.823 -0.180 0.000 1.037 122 V HN 0.165 nan 8.190 nan 0.000 0.480 123 K N 3.698 124.092 120.400 -0.010 0.000 2.157 123 K HA 0.079 4.387 4.320 -0.020 0.000 0.207 123 K C 1.092 177.698 176.600 0.009 0.000 1.030 123 K CA 0.771 57.059 56.287 0.001 0.000 0.965 123 K CB 0.333 32.837 32.500 0.008 0.000 0.877 123 K HN 0.726 nan 8.250 nan 0.000 0.460 124 S N -0.600 115.115 115.700 0.024 0.000 2.758 124 S HA 0.242 4.700 4.470 -0.020 0.000 0.292 124 S C 0.927 175.564 174.600 0.063 0.000 1.131 124 S CA -0.744 57.477 58.200 0.036 0.000 0.997 124 S CB 1.643 64.867 63.200 0.039 0.000 1.111 124 S HN 0.180 nan 8.310 nan 0.000 0.552 125 S N 1.057 116.799 115.700 0.069 0.000 2.368 125 S HA -0.106 4.352 4.470 -0.020 0.000 0.224 125 S C 2.107 176.813 174.600 0.177 0.000 1.029 125 S CA 1.366 59.634 58.200 0.113 0.000 0.988 125 S CB -0.678 62.575 63.200 0.088 0.000 0.838 125 S HN 0.790 nan 8.310 nan 0.000 0.462 126 S N 1.521 117.297 115.700 0.127 0.000 2.383 126 S HA -0.185 4.273 4.470 -0.020 0.000 0.229 126 S C 1.368 176.043 174.600 0.125 0.000 1.030 126 S CA 1.538 59.810 58.200 0.120 0.000 1.002 126 S CB -0.512 62.734 63.200 0.077 0.000 0.829 126 S HN 0.376 nan 8.310 nan 0.000 0.467 127 D N 0.670 121.136 120.400 0.110 0.000 2.178 127 D HA 0.005 4.633 4.640 -0.020 0.000 0.202 127 D C 1.781 178.175 176.300 0.157 0.000 0.974 127 D CA 0.537 54.598 54.000 0.102 0.000 0.841 127 D CB -0.380 40.455 40.800 0.058 0.000 0.953 127 D HN 0.339 nan 8.370 nan 0.000 0.478 128 L N 0.251 121.602 121.223 0.213 0.000 2.027 128 L HA -0.057 4.271 4.340 -0.020 0.000 0.206 128 L C 2.048 179.219 176.870 0.502 0.000 1.074 128 L CA 1.075 56.123 54.840 0.347 0.000 0.745 128 L CB -0.547 41.750 42.059 0.397 0.000 0.898 128 L HN 0.015 nan 8.230 nan 0.000 0.433 129 L N -0.176 121.315 121.223 0.446 0.000 2.012 129 L HA -0.234 4.094 4.340 -0.020 0.000 0.210 129 L C 2.743 179.649 176.870 0.061 0.000 1.073 129 L CA 2.094 57.032 54.840 0.163 0.000 0.748 129 L CB -0.688 41.410 42.059 0.064 0.000 0.891 129 L HN 0.342 nan 8.230 nan 0.000 0.431 130 R N -1.435 119.130 120.500 0.107 0.000 2.081 130 R HA -0.249 4.080 4.340 -0.020 0.000 0.235 130 R C 2.371 178.742 176.300 0.118 0.000 1.131 130 R CA 1.924 58.075 56.100 0.084 0.000 0.960 130 R CB -0.685 29.667 30.300 0.087 0.000 0.856 130 R HN 0.433 nan 8.270 nan 0.000 0.436 131 F N 0.339 120.286 119.950 -0.005 0.000 2.161 131 F HA -0.216 4.300 4.527 -0.018 0.000 0.300 131 F C 1.275 177.058 175.800 -0.029 0.000 1.089 131 F CA 1.434 59.392 58.000 -0.070 0.000 1.282 131 F CB -0.411 38.458 39.000 -0.218 0.000 1.010 131 F HN 0.040 nan 8.300 nan 0.000 0.485 132 Y N 0.295 120.567 120.300 -0.047 0.000 2.337 132 Y HA -0.074 4.464 4.550 -0.019 0.000 0.293 132 Y C 2.565 178.563 175.900 0.163 0.000 1.123 132 Y CA 1.139 59.210 58.100 -0.049 0.000 1.201 132 Y CB -0.793 37.622 38.460 -0.075 0.000 1.011 132 Y HN 0.099 nan 8.280 nan 0.000 0.545 133 Q N 0.046 119.927 119.800 0.134 0.000 2.119 133 Q HA -0.136 4.193 4.340 -0.020 0.000 0.201 133 Q C 1.287 177.378 176.000 0.152 0.000 0.972 133 Q CA 1.386 57.263 55.803 0.122 0.000 0.847 133 Q CB -0.451 28.282 28.738 -0.008 0.000 0.903 133 Q HN 0.661 nan 8.270 nan 0.000 0.433 134 N N -0.742 118.014 118.700 0.092 0.000 2.424 134 N HA -0.051 4.677 4.740 -0.020 0.000 0.178 134 N C 0.053 175.578 175.510 0.024 0.000 1.060 134 N CA -0.390 52.687 53.050 0.045 0.000 0.901 134 N CB 0.097 38.608 38.487 0.041 0.000 0.979 134 N HN 0.163 nan 8.380 nan 0.000 0.451 135 W N 3.050 124.265 121.300 -0.141 0.000 2.295 135 W HA 0.014 4.662 4.660 -0.020 0.000 0.335 135 W C -0.567 175.872 176.519 -0.133 0.000 1.351 135 W CA -0.009 57.218 57.345 -0.197 0.000 1.273 135 W CB 0.506 29.794 29.460 -0.286 0.000 1.214 135 W HN -0.051 nan 8.180 nan 0.000 0.563 136 Q N 7.719 126.931 119.800 -0.980 0.000 2.368 136 Q HA 0.307 4.635 4.340 -0.020 0.000 0.263 136 Q C -2.098 173.064 176.000 -1.396 0.000 1.009 136 Q CA -2.169 53.025 55.803 -1.014 0.000 0.818 136 Q CB 1.121 29.560 28.738 -0.498 0.000 1.239 136 Q HN 0.332 nan 8.270 nan 0.000 0.464 137 P HA 0.014 nan 4.420 nan 0.000 0.265 137 P C -0.064 176.862 177.300 -0.623 0.000 1.193 137 P CA 0.243 62.681 63.100 -1.103 0.000 0.765 137 P CB 0.838 32.026 31.700 -0.854 0.000 0.823 138 A N 2.877 125.327 122.820 -0.617 0.000 2.095 138 A HA 0.126 4.434 4.320 -0.020 0.000 0.212 138 A C 0.057 177.277 177.584 -0.606 0.000 1.162 138 A CA 0.664 52.253 52.037 -0.748 0.000 0.753 138 A CB -0.082 18.202 19.000 -1.194 0.000 0.840 138 A HN 0.537 nan 8.150 nan 0.000 0.468 139 W N -2.372 118.886 121.300 -0.069 0.000 3.029 139 W HA 0.681 5.329 4.660 -0.020 0.000 0.339 139 W C 0.051 176.515 176.519 -0.090 0.000 1.198 139 W CA -1.446 55.859 57.345 -0.066 0.000 1.148 139 W CB 0.839 30.274 29.460 -0.041 0.000 1.451 139 W HN 0.124 nan 8.180 nan 0.000 0.564 140 A N 3.546 126.472 122.820 0.176 0.000 2.425 140 A HA 0.436 4.744 4.320 -0.020 0.000 0.242 140 A C -1.939 175.657 177.584 0.021 0.000 1.077 140 A CA -0.807 51.261 52.037 0.052 0.000 0.781 140 A CB -0.738 18.286 19.000 0.040 0.000 1.020 140 A HN 0.205 nan 8.150 nan 0.000 0.494 141 P HA 0.238 nan 4.420 nan 0.000 0.271 141 P C 0.659 177.835 177.300 -0.206 0.000 1.216 141 P CA 1.336 64.257 63.100 -0.297 0.000 0.776 141 P CB 0.841 32.217 31.700 -0.541 0.000 0.881 142 G N 2.187 110.849 108.800 -0.229 0.000 2.147 142 G HA2 -0.253 3.695 3.960 -0.020 0.000 0.244 142 G HA3 -0.253 3.695 3.960 -0.020 0.000 0.244 142 G C 0.594 175.442 174.900 -0.086 0.000 1.005 142 G CA 0.643 45.728 45.100 -0.025 0.000 0.713 142 G HN 0.720 nan 8.290 nan 0.000 0.515 143 T N -4.109 110.354 114.554 -0.152 0.000 2.999 143 T HA 0.477 4.815 4.350 -0.020 0.000 0.247 143 T C 0.680 175.201 174.700 -0.299 0.000 1.012 143 T CA 0.977 62.988 62.100 -0.149 0.000 1.048 143 T CB 0.601 69.410 68.868 -0.097 0.000 1.020 143 T HN 0.531 nan 8.240 nan 0.000 0.478 144 Q N 0.187 119.751 119.800 -0.394 0.000 2.418 144 Q HA 0.501 4.830 4.340 -0.020 0.000 0.282 144 Q C -1.534 174.263 176.000 -0.338 0.000 1.044 144 Q CA -0.873 54.617 55.803 -0.521 0.000 0.813 144 Q CB 3.072 31.126 28.738 -1.141 0.000 1.428 144 Q HN 0.180 nan 8.270 nan 0.000 0.402 145 R N 1.822 122.175 120.500 -0.246 0.000 2.294 145 R HA 0.529 4.857 4.340 -0.020 0.000 0.319 145 R C -1.571 174.752 176.300 0.039 0.000 0.984 145 R CA -0.569 55.491 56.100 -0.066 0.000 0.861 145 R CB 0.678 30.962 30.300 -0.027 0.000 1.104 145 R HN 0.463 nan 8.270 nan 0.000 0.451 146 L N 6.092 127.415 121.223 0.166 0.000 2.427 146 L HA 0.254 4.583 4.340 -0.020 0.000 0.264 146 L C -1.380 175.551 176.870 0.102 0.000 0.989 146 L CA -0.725 54.236 54.840 0.201 0.000 0.865 146 L CB 0.893 43.172 42.059 0.367 0.000 1.209 146 L HN 0.621 nan 8.230 nan 0.000 0.430 147 Y N 4.461 124.654 120.300 -0.177 0.000 2.895 147 Y HA 0.305 4.842 4.550 -0.020 0.000 0.334 147 Y C 0.189 175.934 175.900 -0.258 0.000 1.261 147 Y CA 1.152 58.938 58.100 -0.523 0.000 1.560 147 Y CB 0.434 38.654 38.460 -0.400 0.000 1.253 147 Y HN 0.833 nan 8.280 nan 0.000 0.582 148 A N 5.330 127.708 122.820 -0.738 0.000 2.555 148 A HA 0.288 4.597 4.320 -0.020 0.000 0.297 148 A C -0.225 177.276 177.584 -0.138 0.000 1.060 148 A CA -0.904 50.988 52.037 -0.242 0.000 0.710 148 A CB 0.866 19.866 19.000 0.000 0.000 1.282 148 A HN 0.759 nan 8.150 nan 0.000 0.399 149 N N 0.914 119.583 118.700 -0.051 0.000 2.396 149 N HA -0.115 4.613 4.740 -0.020 0.000 0.180 149 N C 1.895 177.471 175.510 0.108 0.000 1.028 149 N CA 1.758 54.842 53.050 0.058 0.000 0.893 149 N CB 0.031 38.609 38.487 0.152 0.000 0.967 149 N HN 0.811 nan 8.380 nan 0.000 0.440 150 S N -1.193 114.589 115.700 0.137 0.000 2.461 150 S HA 0.058 4.516 4.470 -0.020 0.000 0.228 150 S C 2.018 176.780 174.600 0.271 0.000 1.005 150 S CA 0.752 59.108 58.200 0.260 0.000 0.942 150 S CB 0.007 63.399 63.200 0.320 0.000 0.776 150 S HN 0.184 nan 8.310 nan 0.000 0.514 151 S N 1.326 117.124 115.700 0.164 0.000 2.341 151 S HA 0.120 4.578 4.470 -0.020 0.000 0.216 151 S C 1.731 176.393 174.600 0.103 0.000 1.034 151 S CA 0.717 58.996 58.200 0.132 0.000 0.964 151 S CB -0.529 62.765 63.200 0.156 0.000 0.882 151 S HN 0.509 nan 8.310 nan 0.000 0.469 152 I N 1.641 122.268 120.570 0.095 0.000 2.353 152 I HA 0.117 4.275 4.170 -0.020 0.000 0.248 152 I C 2.211 178.381 176.117 0.088 0.000 1.119 152 I CA 1.526 62.867 61.300 0.067 0.000 1.417 152 I CB -0.786 37.237 38.000 0.039 0.000 1.078 152 I HN 0.397 nan 8.210 nan 0.000 0.421 153 G N 0.711 109.535 108.800 0.039 0.000 2.440 153 G HA2 -0.286 3.662 3.960 -0.020 0.000 0.218 153 G HA3 -0.286 3.662 3.960 -0.020 0.000 0.218 153 G C 1.597 176.440 174.900 -0.095 0.000 1.154 153 G CA 1.100 46.160 45.100 -0.067 0.000 0.767 153 G HN 0.425 nan 8.290 nan 0.000 0.552 154 L N -0.262 120.959 121.223 -0.004 0.000 2.093 154 L HA 0.146 4.474 4.340 -0.020 0.000 0.208 154 L C 2.406 179.207 176.870 -0.114 0.000 1.085 154 L CA 1.476 56.255 54.840 -0.103 0.000 0.755 154 L CB -0.763 41.193 42.059 -0.171 0.000 0.904 154 L HN 0.223 nan 8.230 nan 0.000 0.435 155 F N 0.543 120.418 119.950 -0.125 0.000 2.069 155 F HA -0.100 4.415 4.527 -0.020 0.000 0.298 155 F C 2.200 177.928 175.800 -0.120 0.000 1.113 155 F CA 1.881 59.812 58.000 -0.115 0.000 1.214 155 F CB -1.078 37.861 39.000 -0.101 0.000 0.978 155 F HN 0.123 nan 8.300 nan 0.000 0.474 156 G N -0.315 108.326 108.800 -0.265 0.000 2.440 156 G HA2 -0.246 3.703 3.960 -0.020 0.000 0.218 156 G HA3 -0.246 3.703 3.960 -0.020 0.000 0.218 156 G C 1.823 176.554 174.900 -0.282 0.000 1.154 156 G CA 1.012 45.948 45.100 -0.273 0.000 0.767 156 G HN 0.674 nan 8.290 nan 0.000 0.552 157 A N 0.419 123.021 122.820 -0.363 0.000 1.902 157 A HA 0.121 4.429 4.320 -0.020 0.000 0.217 157 A C 2.437 179.834 177.584 -0.312 0.000 1.181 157 A CA 1.301 53.147 52.037 -0.319 0.000 0.623 157 A CB -0.329 18.451 19.000 -0.366 0.000 0.818 157 A HN 0.365 nan 8.150 nan 0.000 0.443 158 L N -1.055 119.946 121.223 -0.369 0.000 2.131 158 L HA -0.075 4.253 4.340 -0.020 0.000 0.206 158 L C 3.060 179.668 176.870 -0.438 0.000 1.087 158 L CA 0.775 55.403 54.840 -0.353 0.000 0.767 158 L CB -0.675 41.220 42.059 -0.273 0.000 0.917 158 L HN 0.406 nan 8.230 nan 0.000 0.441 159 A N 0.628 123.099 122.820 -0.583 0.000 1.958 159 A HA -0.203 4.105 4.320 -0.020 0.000 0.221 159 A C 2.158 179.527 177.584 -0.358 0.000 1.178 159 A CA 2.249 53.926 52.037 -0.601 0.000 0.642 159 A CB -0.946 17.575 19.000 -0.798 0.000 0.816 159 A HN 0.366 nan 8.150 nan 0.000 0.453 160 V N -3.651 116.119 119.914 -0.241 0.000 3.623 160 V HA 0.036 4.144 4.120 -0.020 0.000 0.271 160 V C 1.685 177.702 176.094 -0.128 0.000 1.248 160 V CA 1.026 63.230 62.300 -0.160 0.000 1.156 160 V CB -0.509 31.254 31.823 -0.100 0.000 0.870 160 V HN 0.299 nan 8.190 nan 0.000 0.453 161 K N 1.515 121.834 120.400 -0.137 0.000 2.009 161 K HA -0.061 4.248 4.320 -0.020 0.000 0.210 161 K C 0.272 176.860 176.600 -0.020 0.000 1.049 161 K CA 1.961 58.206 56.287 -0.069 0.000 0.929 161 K CB -1.894 30.592 32.500 -0.023 0.000 0.714 161 K HN 0.457 nan 8.250 nan 0.000 0.440 162 P HA -0.112 nan 4.420 nan 0.000 0.219 162 P C 1.345 178.640 177.300 -0.008 0.000 1.146 162 P CA 1.420 64.540 63.100 0.033 0.000 0.808 162 P CB -0.057 31.684 31.700 0.069 0.000 0.779 163 S N -1.993 113.683 115.700 -0.040 0.000 2.522 163 S HA 0.132 4.590 4.470 -0.020 0.000 0.227 163 S C 1.859 176.431 174.600 -0.047 0.000 0.986 163 S CA 0.755 58.925 58.200 -0.049 0.000 0.929 163 S CB -1.242 61.913 63.200 -0.075 0.000 0.769 163 S HN 0.281 nan 8.310 nan 0.000 0.529 164 G N 0.728 109.502 108.800 -0.043 0.000 2.212 164 G HA2 -0.257 3.691 3.960 -0.020 0.000 0.266 164 G HA3 -0.257 3.691 3.960 -0.020 0.000 0.266 164 G C 0.013 174.882 174.900 -0.051 0.000 0.978 164 G CA 0.587 45.663 45.100 -0.040 0.000 0.632 164 G HN 0.566 nan 8.290 nan 0.000 0.537 165 L N 1.565 122.748 121.223 -0.066 0.000 2.421 165 L HA 0.590 4.918 4.340 -0.020 0.000 0.263 165 L C 1.424 178.248 176.870 -0.077 0.000 1.122 165 L CA -0.225 54.568 54.840 -0.078 0.000 0.804 165 L CB 1.387 43.383 42.059 -0.105 0.000 1.150 165 L HN 0.386 nan 8.230 nan 0.000 0.457 166 S N 0.223 115.880 115.700 -0.071 0.000 2.645 166 S HA 0.144 4.602 4.470 -0.020 0.000 0.266 166 S C 0.790 175.359 174.600 -0.052 0.000 1.258 166 S CA -0.489 57.684 58.200 -0.045 0.000 0.990 166 S CB 0.631 63.810 63.200 -0.035 0.000 0.967 166 S HN 0.530 nan 8.310 nan 0.000 0.556 167 F N 1.082 120.937 119.950 -0.158 0.000 2.095 167 F HA -0.095 4.420 4.527 -0.020 0.000 0.298 167 F C 2.534 178.215 175.800 -0.198 0.000 1.104 167 F CA 2.242 60.132 58.000 -0.184 0.000 1.232 167 F CB -0.430 38.461 39.000 -0.183 0.000 0.987 167 F HN 0.936 nan 8.300 nan 0.000 0.475 168 E N -0.344 119.814 120.200 -0.071 0.000 2.077 168 E HA -0.272 4.067 4.350 -0.020 0.000 0.193 168 E C 2.137 178.586 176.600 -0.252 0.000 0.989 168 E CA 1.603 57.901 56.400 -0.169 0.000 0.800 168 E CB -0.175 29.499 29.700 -0.044 0.000 0.746 168 E HN 0.614 nan 8.360 nan 0.000 0.452 169 Q N -0.055 119.634 119.800 -0.185 0.000 2.079 169 Q HA -0.128 4.201 4.340 -0.020 0.000 0.200 169 Q C 2.249 178.104 176.000 -0.242 0.000 0.974 169 Q CA 1.255 56.955 55.803 -0.172 0.000 0.840 169 Q CB -0.155 28.514 28.738 -0.116 0.000 0.898 169 Q HN 0.324 nan 8.270 nan 0.000 0.430 170 A N 0.944 123.587 122.820 -0.295 0.000 1.877 170 A HA -0.229 4.079 4.320 -0.020 0.000 0.216 170 A C 2.084 179.397 177.584 -0.453 0.000 1.186 170 A CA 1.675 53.512 52.037 -0.333 0.000 0.620 170 A CB -0.495 18.294 19.000 -0.352 0.000 0.822 170 A HN 0.333 nan 8.150 nan 0.000 0.443 171 M N -0.195 118.999 119.600 -0.676 0.000 2.086 171 M HA -0.183 4.285 4.480 -0.020 0.000 0.261 171 M C 2.160 177.894 176.300 -0.943 0.000 1.067 171 M CA 2.027 56.779 55.300 -0.912 0.000 1.116 171 M CB -0.689 31.204 32.600 -1.179 0.000 1.348 171 M HN 0.531 nan 8.290 nan 0.000 0.407 172 Q N -1.329 118.055 119.800 -0.693 0.000 2.020 172 Q HA -0.165 4.163 4.340 -0.020 0.000 0.202 172 Q C 1.930 177.797 176.000 -0.220 0.000 0.982 172 Q CA 2.371 57.950 55.803 -0.374 0.000 0.838 172 Q CB -0.450 28.198 28.738 -0.150 0.000 0.899 172 Q HN 0.539 nan 8.270 nan 0.000 0.423 173 T N 0.283 114.713 114.554 -0.206 0.000 2.821 173 T HA -0.075 4.264 4.350 -0.020 0.000 0.267 173 T C 1.583 176.210 174.700 -0.121 0.000 1.046 173 T CA 1.176 63.196 62.100 -0.134 0.000 1.139 173 T CB -0.031 68.765 68.868 -0.121 0.000 0.871 173 T HN 0.143 nan 8.240 nan 0.000 0.454 174 R N -0.436 119.963 120.500 -0.169 0.000 2.308 174 R HA 0.297 4.626 4.340 -0.020 0.000 0.202 174 R C 1.391 177.645 176.300 -0.078 0.000 0.898 174 R CA 0.129 56.158 56.100 -0.117 0.000 1.046 174 R CB 0.563 30.783 30.300 -0.133 0.000 1.026 174 R HN 0.214 nan 8.270 nan 0.000 0.512 175 V N -1.606 118.236 119.914 -0.121 0.000 3.442 175 V HA 0.053 4.161 4.120 -0.020 0.000 0.205 175 V C 1.186 177.374 176.094 0.157 0.000 1.320 175 V CA 0.259 62.566 62.300 0.012 0.000 1.306 175 V CB -0.379 31.425 31.823 -0.031 0.000 1.267 175 V HN -0.042 nan 8.190 nan 0.000 0.538 176 F N 1.751 121.624 119.950 -0.128 0.000 2.069 176 F HA -0.167 4.348 4.527 -0.020 0.000 0.298 176 F C 2.631 178.353 175.800 -0.131 0.000 1.113 176 F CA 1.547 59.438 58.000 -0.181 0.000 1.214 176 F CB -1.320 37.493 39.000 -0.313 0.000 0.978 176 F HN 0.217 nan 8.300 nan 0.000 0.474 177 Q N -0.024 119.826 119.800 0.084 0.000 2.002 177 Q HA -0.180 4.149 4.340 -0.020 0.000 0.204 177 Q C -0.108 175.905 176.000 0.022 0.000 0.988 177 Q CA 1.986 57.798 55.803 0.016 0.000 0.843 177 Q CB -1.746 26.985 28.738 -0.012 0.000 0.908 177 Q HN 0.279 nan 8.270 nan 0.000 0.420 178 P HA -0.168 nan 4.420 nan 0.000 0.216 178 P C 0.772 178.105 177.300 0.054 0.000 1.150 178 P CA 1.285 64.406 63.100 0.034 0.000 0.843 178 P CB -0.017 31.705 31.700 0.038 0.000 0.787 179 L N -1.340 119.940 121.223 0.094 0.000 2.612 179 L HA 0.136 4.465 4.340 -0.020 0.000 0.230 179 L C 0.412 177.327 176.870 0.075 0.000 1.140 179 L CA 0.077 54.986 54.840 0.115 0.000 0.896 179 L CB -0.758 41.438 42.059 0.228 0.000 1.065 179 L HN -0.037 nan 8.230 nan 0.000 0.447 180 K N 0.850 121.271 120.400 0.035 0.000 3.077 180 K HA -0.181 4.127 4.320 -0.020 0.000 0.264 180 K C -0.313 176.267 176.600 -0.034 0.000 1.008 180 K CA 0.482 56.768 56.287 -0.002 0.000 0.740 180 K CB -1.850 30.654 32.500 0.008 0.000 1.273 180 K HN 0.369 nan 8.250 nan 0.000 0.477 181 L N 1.209 122.383 121.223 -0.080 0.000 2.449 181 L HA 0.158 4.486 4.340 -0.020 0.000 0.255 181 L C 1.017 177.638 176.870 -0.415 0.000 1.167 181 L CA -0.541 54.169 54.840 -0.218 0.000 1.090 181 L CB 0.181 42.063 42.059 -0.294 0.000 1.385 181 L HN 0.143 nan 8.230 nan 0.000 0.411 182 N N 0.117 118.617 118.700 -0.333 0.000 2.461 182 N HA -0.028 4.700 4.740 -0.020 0.000 0.188 182 N C 0.277 175.149 175.510 -1.063 0.000 1.134 182 N CA 0.570 53.288 53.050 -0.552 0.000 0.878 182 N CB 0.212 38.502 38.487 -0.329 0.000 0.972 182 N HN 0.578 nan 8.380 nan 0.000 0.456 183 H N -1.285 117.402 119.070 -0.638 0.000 2.676 183 H HA 0.315 4.859 4.556 -0.020 0.000 0.238 183 H C -0.637 174.136 175.328 -0.925 0.000 1.276 183 H CA -0.170 55.518 56.048 -0.600 0.000 0.983 183 H CB 0.466 30.130 29.762 -0.162 0.000 2.000 183 H HN -0.181 nan 8.280 nan 0.000 0.584 184 T N 0.397 114.050 114.554 -1.501 0.000 2.848 184 T HA 0.426 4.764 4.350 -0.020 0.000 0.285 184 T C -1.131 172.610 174.700 -1.598 0.000 0.995 184 T CA -0.690 60.585 62.100 -1.376 0.000 0.970 184 T CB 1.258 69.209 68.868 -1.528 0.000 0.976 184 T HN 0.277 nan 8.240 nan 0.000 0.441 185 W N 1.334 122.327 121.300 -0.512 0.000 3.118 185 W HA 0.602 5.251 4.660 -0.018 0.000 0.328 185 W C 0.378 176.785 176.519 -0.187 0.000 1.239 185 W CA -0.870 56.316 57.345 -0.266 0.000 1.176 185 W CB 0.793 30.098 29.460 -0.258 0.000 1.433 185 W HN 0.446 nan 8.180 nan 0.000 0.562 186 I N 1.029 121.706 120.570 0.178 0.000 2.731 186 I HA 0.040 4.198 4.170 -0.020 0.000 0.260 186 I C -0.082 176.036 176.117 0.002 0.000 1.138 186 I CA 0.614 61.951 61.300 0.061 0.000 1.461 186 I CB 0.001 38.045 38.000 0.072 0.000 1.128 186 I HN 0.362 nan 8.210 nan 0.000 0.438 187 N N 0.577 119.287 118.700 0.018 0.000 2.483 187 N HA 0.267 4.995 4.740 -0.020 0.000 0.267 187 N C -0.688 174.694 175.510 -0.214 0.000 0.998 187 N CA -0.381 52.617 53.050 -0.087 0.000 0.918 187 N CB 2.313 40.759 38.487 -0.068 0.000 1.215 187 N HN -0.076 nan 8.380 nan 0.000 0.500 188 V N 1.861 121.557 119.914 -0.363 0.000 2.446 188 V HA 0.409 4.517 4.120 -0.020 0.000 0.276 188 V C -1.981 173.777 176.094 -0.559 0.000 1.030 188 V CA -1.403 60.522 62.300 -0.625 0.000 1.033 188 V CB -0.004 31.384 31.823 -0.726 0.000 0.993 188 V HN 0.514 nan 8.190 nan 0.000 0.477 189 P HA 0.289 nan 4.420 nan 0.000 0.272 189 P C -2.323 174.747 177.300 -0.383 0.000 1.223 189 P CA -1.625 61.148 63.100 -0.546 0.000 0.784 189 P CB 0.645 31.917 31.700 -0.714 0.000 0.923 190 P HA -0.222 nan 4.420 nan 0.000 0.216 190 P C 1.530 178.746 177.300 -0.140 0.000 1.154 190 P CA 2.418 65.430 63.100 -0.147 0.000 0.865 190 P CB -0.459 31.179 31.700 -0.102 0.000 0.789 191 A N -0.261 122.460 122.820 -0.165 0.000 2.076 191 A HA -0.188 4.120 4.320 -0.020 0.000 0.220 191 A C 1.697 179.214 177.584 -0.112 0.000 1.160 191 A CA 1.528 53.493 52.037 -0.119 0.000 0.653 191 A CB -0.726 18.206 19.000 -0.115 0.000 0.801 191 A HN 0.171 nan 8.150 nan 0.000 0.455 192 E N -0.492 119.585 120.200 -0.205 0.000 2.501 192 E HA 0.049 4.387 4.350 -0.020 0.000 0.201 192 E C 0.886 177.422 176.600 -0.107 0.000 1.016 192 E CA 0.013 56.323 56.400 -0.149 0.000 0.920 192 E CB -0.012 29.524 29.700 -0.273 0.000 1.023 192 E HN 0.748 nan 8.360 nan 0.000 0.474 193 E N 1.488 121.633 120.200 -0.091 0.000 2.268 193 E HA -0.157 4.181 4.350 -0.020 0.000 0.195 193 E C 1.852 178.482 176.600 0.049 0.000 0.995 193 E CA 0.797 57.191 56.400 -0.009 0.000 0.836 193 E CB -0.058 29.641 29.700 -0.001 0.000 0.763 193 E HN 0.268 nan 8.360 nan 0.000 0.491 194 K N 0.368 120.791 120.400 0.039 0.000 2.280 194 K HA -0.122 4.186 4.320 -0.020 0.000 0.202 194 K C 0.989 177.633 176.600 0.073 0.000 1.047 194 K CA 1.475 57.799 56.287 0.062 0.000 0.942 194 K CB -0.138 32.390 32.500 0.047 0.000 0.739 194 K HN 0.048 nan 8.250 nan 0.000 0.457 195 N N -0.456 118.285 118.700 0.068 0.000 2.205 195 N HA 0.018 4.746 4.740 -0.020 0.000 0.201 195 N C -0.888 174.685 175.510 0.106 0.000 1.128 195 N CA -0.402 52.693 53.050 0.076 0.000 0.867 195 N CB 0.323 38.854 38.487 0.073 0.000 0.996 195 N HN 0.198 nan 8.380 nan 0.000 0.503 196 Y N 2.372 122.618 120.300 -0.090 0.000 2.624 196 Y HA 0.285 4.826 4.550 -0.016 0.000 0.354 196 Y C 0.480 176.298 175.900 -0.137 0.000 1.051 196 Y CA -1.326 56.675 58.100 -0.166 0.000 1.377 196 Y CB 0.061 38.346 38.460 -0.293 0.000 1.168 196 Y HN 0.017 nan 8.280 nan 0.000 0.525 197 A N 5.920 128.787 122.820 0.079 0.000 2.492 197 A HA -0.010 4.299 4.320 -0.020 0.000 0.236 197 A C -0.959 176.616 177.584 -0.015 0.000 1.078 197 A CA -0.076 51.976 52.037 0.025 0.000 0.773 197 A CB 0.312 19.271 19.000 -0.069 0.000 1.023 197 A HN 0.924 nan 8.150 nan 0.000 0.504 198 W N -0.135 121.177 121.300 0.021 0.000 2.375 198 W HA 0.514 5.171 4.660 -0.004 0.000 0.336 198 W C 0.796 177.039 176.519 -0.460 0.000 1.160 198 W CA 0.509 57.676 57.345 -0.296 0.000 1.266 198 W CB 1.313 30.460 29.460 -0.523 0.000 1.195 198 W HN 0.930 nan 8.180 nan 0.000 0.599 199 G N 0.715 109.326 108.800 -0.314 0.000 2.462 199 G HA2 0.579 4.528 3.960 -0.020 0.000 0.319 199 G HA3 0.579 4.528 3.960 -0.020 0.000 0.319 199 G C -2.224 172.257 174.900 -0.699 0.000 1.171 199 G CA -0.478 44.239 45.100 -0.639 0.000 0.920 199 G HN 0.396 nan 8.290 nan 0.000 0.499 200 Y N -0.496 119.733 120.300 -0.118 0.000 2.406 200 Y HA 0.621 5.158 4.550 -0.023 0.000 0.340 200 Y C 0.361 176.258 175.900 -0.004 0.000 0.975 200 Y CA -0.869 57.210 58.100 -0.035 0.000 1.056 200 Y CB 2.519 40.960 38.460 -0.032 0.000 1.210 200 Y HN 0.529 nan 8.280 nan 0.000 0.448 201 R N 2.539 123.109 120.500 0.116 0.000 2.515 201 R HA 0.267 4.595 4.340 -0.020 0.000 0.291 201 R C -0.769 175.575 176.300 0.074 0.000 1.046 201 R CA -0.381 55.772 56.100 0.087 0.000 0.914 201 R CB 0.980 31.317 30.300 0.061 0.000 1.191 201 R HN 0.809 nan 8.270 nan 0.000 0.435 202 E N 2.456 122.696 120.200 0.067 0.000 2.660 202 E HA -0.255 4.084 4.350 -0.020 0.000 0.260 202 E C 0.586 177.214 176.600 0.047 0.000 1.122 202 E CA 1.493 57.921 56.400 0.046 0.000 0.755 202 E CB -1.386 28.334 29.700 0.032 0.000 1.345 202 E HN 1.182 nan 8.360 nan 0.000 0.421 203 G N -0.622 108.224 108.800 0.076 0.000 2.199 203 G HA2 -0.356 3.592 3.960 -0.020 0.000 0.254 203 G HA3 -0.356 3.592 3.960 -0.020 0.000 0.254 203 G C 0.255 175.225 174.900 0.117 0.000 0.982 203 G CA 0.749 45.895 45.100 0.078 0.000 0.632 203 G HN 0.307 nan 8.290 nan 0.000 0.529 204 K N 0.709 121.163 120.400 0.089 0.000 2.130 204 K HA 0.705 5.014 4.320 -0.020 0.000 0.268 204 K C 0.359 176.928 176.600 -0.051 0.000 0.983 204 K CA -0.029 56.273 56.287 0.024 0.000 0.893 204 K CB 1.797 34.285 32.500 -0.018 0.000 1.066 204 K HN 0.458 nan 8.250 nan 0.000 0.450 205 A N 2.246 124.940 122.820 -0.209 0.000 2.354 205 A HA 0.420 4.728 4.320 -0.020 0.000 0.281 205 A C -0.134 177.289 177.584 -0.269 0.000 1.174 205 A CA -0.446 51.280 52.037 -0.519 0.000 0.828 205 A CB -0.128 18.438 19.000 -0.723 0.000 1.099 205 A HN 0.541 nan 8.150 nan 0.000 0.516 206 V N 1.007 120.846 119.914 -0.125 0.000 3.078 206 V HA 0.736 4.844 4.120 -0.020 0.000 0.311 206 V C -0.764 175.414 176.094 0.139 0.000 1.138 206 V CA -0.806 61.533 62.300 0.065 0.000 1.007 206 V CB 1.409 33.263 31.823 0.051 0.000 1.045 206 V HN 0.955 nan 8.190 nan 0.000 0.432 207 H N 0.351 119.531 119.070 0.182 0.000 2.747 207 H HA 0.677 5.223 4.556 -0.016 0.000 0.371 207 H C -0.598 174.810 175.328 0.134 0.000 1.161 207 H CA -0.958 55.132 56.048 0.071 0.000 1.167 207 H CB 2.286 31.958 29.762 -0.149 0.000 1.732 207 H HN 0.797 nan 8.280 nan 0.000 0.544 208 V N 2.221 122.313 119.914 0.296 0.000 2.788 208 V HA -0.030 4.078 4.120 -0.020 0.000 0.307 208 V C -0.146 176.065 176.094 0.195 0.000 1.069 208 V CA 0.572 63.005 62.300 0.222 0.000 1.173 208 V CB 0.878 32.838 31.823 0.229 0.000 0.925 208 V HN 0.730 nan 8.190 nan 0.000 0.492 209 S N 7.633 123.431 115.700 0.164 0.000 2.616 209 S HA 0.533 4.992 4.470 -0.020 0.000 0.277 209 S C -2.246 172.446 174.600 0.154 0.000 1.234 209 S CA -0.776 57.507 58.200 0.138 0.000 1.028 209 S CB 1.351 64.612 63.200 0.102 0.000 0.988 209 S HN 0.876 nan 8.310 nan 0.000 0.522 210 P HA 0.446 nan 4.420 nan 0.000 0.270 210 P C -0.228 177.133 177.300 0.102 0.000 1.223 210 P CA -0.235 62.919 63.100 0.090 0.000 0.785 210 P CB 0.440 32.169 31.700 0.049 0.000 0.923 211 G N -0.903 107.949 108.800 0.086 0.000 2.601 211 G HA2 0.522 4.470 3.960 -0.020 0.000 0.291 211 G HA3 0.522 4.470 3.960 -0.020 0.000 0.291 211 G C -1.393 173.517 174.900 0.017 0.000 1.456 211 G CA -0.322 44.830 45.100 0.085 0.000 0.804 211 G HN 0.555 nan 8.290 nan 0.000 0.499 212 A N 0.334 123.150 122.820 -0.006 0.000 2.498 212 A HA 0.573 4.881 4.320 -0.020 0.000 0.239 212 A C 1.453 178.996 177.584 -0.067 0.000 1.068 212 A CA 0.415 52.427 52.037 -0.042 0.000 0.766 212 A CB -0.271 18.702 19.000 -0.046 0.000 1.003 212 A HN 1.787 nan 8.150 nan 0.000 0.497 213 L N 0.381 121.530 121.223 -0.123 0.000 3.839 213 L HA -0.307 4.021 4.340 -0.020 0.000 0.416 213 L C 1.058 177.724 176.870 -0.340 0.000 1.195 213 L CA 0.684 55.401 54.840 -0.205 0.000 0.946 213 L CB -1.749 40.249 42.059 -0.102 0.000 1.891 213 L HN 1.033 nan 8.230 nan 0.000 0.963 214 D N -0.013 120.142 120.400 -0.407 0.000 2.123 214 D HA -0.101 4.527 4.640 -0.020 0.000 0.200 214 D C 1.960 177.815 176.300 -0.741 0.000 0.976 214 D CA 1.280 54.759 54.000 -0.868 0.000 0.831 214 D CB -0.072 40.372 40.800 -0.593 0.000 0.974 214 D HN 0.409 nan 8.370 nan 0.000 0.469 215 A N 0.868 123.437 122.820 -0.419 0.000 1.908 215 A HA -0.223 4.086 4.320 -0.020 0.000 0.218 215 A C 2.099 179.508 177.584 -0.293 0.000 1.181 215 A CA 1.931 53.819 52.037 -0.249 0.000 0.627 215 A CB -0.692 18.249 19.000 -0.099 0.000 0.818 215 A HN 0.215 nan 8.150 nan 0.000 0.445 216 E N -0.556 119.265 120.200 -0.632 0.000 2.208 216 E HA 0.137 4.475 4.350 -0.020 0.000 0.193 216 E C 1.855 178.294 176.600 -0.268 0.000 0.988 216 E CA 1.190 57.153 56.400 -0.728 0.000 0.828 216 E CB -0.168 28.995 29.700 -0.895 0.000 0.763 216 E HN 0.607 nan 8.360 nan 0.000 0.478 217 A N -0.579 122.086 122.820 -0.259 0.000 2.127 217 A HA 0.139 4.447 4.320 -0.020 0.000 0.204 217 A C 0.693 178.345 177.584 0.113 0.000 1.243 217 A CA 0.318 52.332 52.037 -0.039 0.000 0.887 217 A CB 0.109 19.147 19.000 0.063 0.000 0.933 217 A HN 0.380 nan 8.150 nan 0.000 0.479 218 Y N -4.185 116.138 120.300 0.040 0.000 2.998 218 Y HA 0.454 4.992 4.550 -0.020 0.000 0.264 218 Y C 0.899 176.823 175.900 0.040 0.000 1.092 218 Y CA -0.477 57.661 58.100 0.063 0.000 1.247 218 Y CB -0.453 38.050 38.460 0.072 0.000 1.283 218 Y HN -0.013 nan 8.280 nan 0.000 0.605 219 G N 0.862 109.576 108.800 -0.142 0.000 3.141 219 G HA2 0.348 4.297 3.960 -0.020 0.000 0.218 219 G HA3 0.348 4.297 3.960 -0.020 0.000 0.218 219 G C -0.109 174.767 174.900 -0.039 0.000 1.170 219 G CA 0.187 45.230 45.100 -0.095 0.000 0.769 219 G HN 0.129 nan 8.290 nan 0.000 0.546 220 V N 0.181 120.078 119.914 -0.028 0.000 2.644 220 V HA 0.505 4.613 4.120 -0.020 0.000 0.295 220 V C -0.330 175.686 176.094 -0.130 0.000 1.053 220 V CA -0.582 61.652 62.300 -0.109 0.000 0.987 220 V CB 1.622 33.309 31.823 -0.226 0.000 1.006 220 V HN 0.135 nan 8.190 nan 0.000 0.472 221 K N 1.954 122.238 120.400 -0.192 0.000 2.378 221 K HA 0.806 5.114 4.320 -0.020 0.000 0.252 221 K C -0.648 175.835 176.600 -0.196 0.000 0.931 221 K CA -0.227 55.947 56.287 -0.188 0.000 0.794 221 K CB 2.098 34.408 32.500 -0.316 0.000 1.181 221 K HN 0.726 nan 8.250 nan 0.000 0.425 222 S N 0.086 115.731 115.700 -0.091 0.000 2.615 222 S HA 0.615 5.073 4.470 -0.020 0.000 0.269 222 S C -1.263 173.388 174.600 0.085 0.000 1.161 222 S CA -0.690 57.447 58.200 -0.105 0.000 0.817 222 S CB 0.992 64.079 63.200 -0.188 0.000 1.131 222 S HN 0.680 nan 8.310 nan 0.000 0.467 223 T N 0.256 114.847 114.554 0.062 0.000 2.927 223 T HA 0.518 4.856 4.350 -0.020 0.000 0.281 223 T C 1.266 176.042 174.700 0.128 0.000 0.998 223 T CA -0.558 61.629 62.100 0.143 0.000 1.019 223 T CB 0.796 69.694 68.868 0.050 0.000 1.061 223 T HN 0.427 nan 8.240 nan 0.000 0.518 224 I N 0.832 121.488 120.570 0.144 0.000 2.423 224 I HA -0.071 4.087 4.170 -0.020 0.000 0.254 224 I C 2.269 178.463 176.117 0.128 0.000 1.151 224 I CA 1.387 62.770 61.300 0.139 0.000 1.421 224 I CB -0.757 37.340 38.000 0.162 0.000 1.079 224 I HN 0.819 nan 8.210 nan 0.000 0.431 225 E N -0.075 120.091 120.200 -0.057 0.000 2.028 225 E HA -0.213 4.125 4.350 -0.020 0.000 0.191 225 E C 1.758 178.409 176.600 0.085 0.000 0.988 225 E CA 1.476 57.836 56.400 -0.067 0.000 0.799 225 E CB -0.179 29.379 29.700 -0.236 0.000 0.755 225 E HN 0.453 nan 8.360 nan 0.000 0.447 226 D N 0.152 120.576 120.400 0.040 0.000 2.144 226 D HA -0.137 4.491 4.640 -0.020 0.000 0.199 226 D C 1.817 178.214 176.300 0.162 0.000 0.984 226 D CA 0.938 54.970 54.000 0.052 0.000 0.834 226 D CB -0.019 40.738 40.800 -0.072 0.000 0.955 226 D HN 0.070 nan 8.370 nan 0.000 0.465 227 M N 0.264 119.977 119.600 0.188 0.000 2.175 227 M HA 0.004 4.473 4.480 -0.020 0.000 0.264 227 M C 2.237 178.710 176.300 0.289 0.000 1.063 227 M CA 0.749 56.225 55.300 0.293 0.000 1.119 227 M CB -1.121 31.630 32.600 0.252 0.000 1.377 227 M HN -0.003 nan 8.290 nan 0.000 0.415 228 A N -0.048 122.919 122.820 0.244 0.000 1.902 228 A HA -0.167 4.141 4.320 -0.020 0.000 0.217 228 A C 2.382 180.037 177.584 0.117 0.000 1.181 228 A CA 1.527 53.672 52.037 0.180 0.000 0.623 228 A CB -0.588 18.556 19.000 0.240 0.000 0.818 228 A HN 0.441 nan 8.150 nan 0.000 0.443 229 R N -1.686 118.906 120.500 0.154 0.000 2.092 229 R HA -0.142 4.186 4.340 -0.020 0.000 0.231 229 R C 2.151 178.550 176.300 0.166 0.000 1.119 229 R CA 1.266 57.436 56.100 0.116 0.000 0.970 229 R CB -0.345 30.027 30.300 0.119 0.000 0.864 229 R HN 0.876 nan 8.270 nan 0.000 0.440 230 W N 0.872 122.191 121.300 0.032 0.000 2.355 230 W HA -0.213 4.435 4.660 -0.019 0.000 0.309 230 W C 1.464 177.936 176.519 -0.078 0.000 1.206 230 W CA 1.121 58.483 57.345 0.029 0.000 1.284 230 W CB -0.048 29.481 29.460 0.115 0.000 1.145 230 W HN -0.117 nan 8.180 nan 0.000 0.502 231 V N 1.644 121.481 119.914 -0.127 0.000 2.343 231 V HA -0.357 3.751 4.120 -0.020 0.000 0.247 231 V C 2.412 178.155 176.094 -0.585 0.000 1.051 231 V CA 2.419 64.441 62.300 -0.464 0.000 1.036 231 V CB -1.032 30.652 31.823 -0.231 0.000 0.654 231 V HN 0.288 nan 8.190 nan 0.000 0.451 232 Q N -0.185 119.425 119.800 -0.316 0.000 2.124 232 Q HA -0.166 4.162 4.340 -0.020 0.000 0.202 232 Q C 2.398 178.204 176.000 -0.323 0.000 0.977 232 Q CA 1.871 57.500 55.803 -0.290 0.000 0.850 232 Q CB -0.323 28.320 28.738 -0.158 0.000 0.901 232 Q HN 0.612 nan 8.270 nan 0.000 0.429 233 S N 1.039 116.561 115.700 -0.296 0.000 2.402 233 S HA -0.055 4.403 4.470 -0.020 0.000 0.229 233 S C 1.519 175.861 174.600 -0.430 0.000 1.021 233 S CA 0.804 58.842 58.200 -0.269 0.000 0.974 233 S CB -0.107 63.012 63.200 -0.135 0.000 0.800 233 S HN 0.375 nan 8.310 nan 0.000 0.484 234 N N 1.115 119.388 118.700 -0.712 0.000 2.376 234 N HA 0.160 4.888 4.740 -0.020 0.000 0.177 234 N C 1.545 176.571 175.510 -0.806 0.000 1.024 234 N CA 0.468 53.026 53.050 -0.820 0.000 0.893 234 N CB -0.099 37.692 38.487 -1.161 0.000 0.980 234 N HN 0.334 nan 8.380 nan 0.000 0.439 235 L N 0.444 121.152 121.223 -0.859 0.000 2.072 235 L HA -0.012 4.316 4.340 -0.020 0.000 0.205 235 L C 0.984 177.663 176.870 -0.319 0.000 1.079 235 L CA 1.082 55.578 54.840 -0.573 0.000 0.752 235 L CB 0.086 41.847 42.059 -0.497 0.000 0.906 235 L HN -0.102 nan 8.230 nan 0.000 0.436 236 K N -0.339 119.887 120.400 -0.290 0.000 2.762 236 K HA 0.189 4.498 4.320 -0.020 0.000 0.180 236 K C -1.776 174.727 176.600 -0.163 0.000 1.067 236 K CA -1.296 54.877 56.287 -0.191 0.000 0.973 236 K CB 1.115 33.517 32.500 -0.162 0.000 1.290 236 K HN -0.113 nan 8.250 nan 0.000 0.604 237 P HA -0.159 nan 4.420 nan 0.000 0.222 237 P C 0.816 178.070 177.300 -0.075 0.000 1.147 237 P CA 0.886 63.918 63.100 -0.113 0.000 0.790 237 P CB 0.280 31.922 31.700 -0.097 0.000 0.780 238 L N -0.378 120.801 121.223 -0.074 0.000 2.633 238 L HA -0.046 4.282 4.340 -0.020 0.000 0.235 238 L C 1.395 178.235 176.870 -0.050 0.000 1.163 238 L CA 0.929 55.736 54.840 -0.055 0.000 0.859 238 L CB -0.677 41.349 42.059 -0.054 0.000 0.973 238 L HN -0.126 nan 8.230 nan 0.000 0.451 239 D N -0.833 119.533 120.400 -0.057 0.000 2.389 239 D HA 0.127 4.755 4.640 -0.020 0.000 0.206 239 D C 0.522 176.800 176.300 -0.037 0.000 1.055 239 D CA 0.087 54.058 54.000 -0.049 0.000 0.856 239 D CB 0.478 41.242 40.800 -0.060 0.000 0.957 239 D HN 0.026 nan 8.370 nan 0.000 0.509 240 I N 2.027 122.575 120.570 -0.036 0.000 2.556 240 I HA -0.010 4.148 4.170 -0.020 0.000 0.284 240 I C 1.598 177.707 176.117 -0.013 0.000 1.114 240 I CA -0.059 61.231 61.300 -0.018 0.000 1.418 240 I CB 0.399 38.393 38.000 -0.011 0.000 1.394 240 I HN -0.099 nan 8.210 nan 0.000 0.552 241 N N 3.875 122.571 118.700 -0.007 0.000 2.290 241 N HA -0.051 4.678 4.740 -0.020 0.000 0.179 241 N C 0.035 175.543 175.510 -0.003 0.000 1.016 241 N CA 0.362 53.408 53.050 -0.007 0.000 0.871 241 N CB 0.137 38.620 38.487 -0.007 0.000 0.987 241 N HN 0.541 nan 8.380 nan 0.000 0.431 242 E N 2.370 122.572 120.200 0.002 0.000 2.383 242 E HA -0.067 4.271 4.350 -0.020 0.000 0.257 242 E C 1.180 177.782 176.600 0.004 0.000 1.079 242 E CA 0.049 56.451 56.400 0.003 0.000 0.934 242 E CB 0.598 30.304 29.700 0.009 0.000 0.978 242 E HN 0.317 nan 8.360 nan 0.000 0.462 243 K N 2.031 122.432 120.400 0.001 0.000 2.000 243 K HA -0.292 4.016 4.320 -0.020 0.000 0.218 243 K C 1.713 178.317 176.600 0.007 0.000 1.053 243 K CA 2.118 58.406 56.287 0.001 0.000 0.946 243 K CB -0.855 31.645 32.500 -0.000 0.000 0.723 243 K HN 0.524 nan 8.250 nan 0.000 0.446 244 T N 0.054 114.613 114.554 0.008 0.000 2.759 244 T HA -0.162 4.176 4.350 -0.020 0.000 0.269 244 T C 1.951 176.665 174.700 0.024 0.000 1.042 244 T CA 1.266 63.374 62.100 0.013 0.000 1.140 244 T CB -0.430 68.442 68.868 0.007 0.000 0.864 244 T HN 0.235 nan 8.240 nan 0.000 0.455 245 L N 1.289 122.527 121.223 0.025 0.000 2.131 245 L HA 0.041 4.369 4.340 -0.020 0.000 0.210 245 L C 2.756 179.652 176.870 0.043 0.000 1.092 245 L CA 1.838 56.706 54.840 0.045 0.000 0.759 245 L CB -1.114 40.976 42.059 0.052 0.000 0.903 245 L HN 0.473 nan 8.230 nan 0.000 0.435 246 Q N -0.948 118.865 119.800 0.022 0.000 2.020 246 Q HA -0.261 4.068 4.340 -0.020 0.000 0.202 246 Q C 2.147 178.154 176.000 0.012 0.000 0.982 246 Q CA 2.122 57.929 55.803 0.006 0.000 0.838 246 Q CB -0.151 28.584 28.738 -0.005 0.000 0.899 246 Q HN 0.672 nan 8.270 nan 0.000 0.423 247 Q N -0.372 119.439 119.800 0.019 0.000 2.050 247 Q HA -0.131 4.197 4.340 -0.020 0.000 0.202 247 Q C 2.119 178.149 176.000 0.050 0.000 0.980 247 Q CA 1.230 57.049 55.803 0.026 0.000 0.840 247 Q CB -0.412 28.343 28.738 0.028 0.000 0.898 247 Q HN 0.583 nan 8.270 nan 0.000 0.424 248 G N 1.291 110.127 108.800 0.060 0.000 2.513 248 G HA2 -0.287 3.662 3.960 -0.020 0.000 0.219 248 G HA3 -0.287 3.662 3.960 -0.020 0.000 0.219 248 G C 1.402 176.370 174.900 0.113 0.000 1.160 248 G CA 1.107 46.263 45.100 0.092 0.000 0.767 248 G HN 0.237 nan 8.290 nan 0.000 0.571 249 I N 0.319 120.940 120.570 0.085 0.000 2.179 249 I HA -0.204 3.954 4.170 -0.020 0.000 0.242 249 I C 3.069 179.224 176.117 0.064 0.000 1.088 249 I CA 1.367 62.709 61.300 0.070 0.000 1.357 249 I CB -0.235 37.753 38.000 -0.020 0.000 1.051 249 I HN 0.224 nan 8.210 nan 0.000 0.409 250 Q N 0.154 119.974 119.800 0.034 0.000 2.124 250 Q HA -0.183 4.145 4.340 -0.020 0.000 0.202 250 Q C 2.341 178.380 176.000 0.065 0.000 0.977 250 Q CA 1.376 57.193 55.803 0.023 0.000 0.850 250 Q CB -0.185 28.554 28.738 0.002 0.000 0.901 250 Q HN 0.527 nan 8.270 nan 0.000 0.429 251 L N -0.081 121.203 121.223 0.101 0.000 2.141 251 L HA -0.130 4.198 4.340 -0.020 0.000 0.209 251 L C 2.335 179.355 176.870 0.251 0.000 1.094 251 L CA 0.742 55.677 54.840 0.159 0.000 0.763 251 L CB -0.490 41.667 42.059 0.164 0.000 0.908 251 L HN 0.201 nan 8.230 nan 0.000 0.437 252 A N -0.820 122.146 122.820 0.245 0.000 2.119 252 A HA -0.138 4.170 4.320 -0.020 0.000 0.217 252 A C 2.009 179.814 177.584 0.369 0.000 1.153 252 A CA 0.947 53.181 52.037 0.328 0.000 0.692 252 A CB -0.185 19.040 19.000 0.375 0.000 0.799 252 A HN 0.485 nan 8.150 nan 0.000 0.458 253 Q N -0.113 119.825 119.800 0.230 0.000 2.247 253 Q HA 0.200 4.528 4.340 -0.020 0.000 0.204 253 Q C -0.186 175.840 176.000 0.044 0.000 0.872 253 Q CA -0.303 55.576 55.803 0.127 0.000 0.951 253 Q CB 0.489 29.227 28.738 0.001 0.000 1.099 253 Q HN 0.468 nan 8.270 nan 0.000 0.501 254 S N 0.965 116.682 115.700 0.029 0.000 2.576 254 S HA 0.238 4.696 4.470 -0.020 0.000 0.276 254 S C 0.049 174.468 174.600 -0.303 0.000 1.339 254 S CA -0.220 57.851 58.200 -0.215 0.000 1.039 254 S CB 0.591 63.550 63.200 -0.402 0.000 0.902 254 S HN 0.224 nan 8.310 nan 0.000 0.516 255 R N 1.719 122.011 120.500 -0.346 0.000 2.204 255 R HA 0.228 4.556 4.340 -0.020 0.000 0.341 255 R C -0.303 175.816 176.300 -0.302 0.000 1.035 255 R CA -0.106 55.894 56.100 -0.167 0.000 0.887 255 R CB 0.327 30.533 30.300 -0.157 0.000 1.114 255 R HN 0.689 nan 8.270 nan 0.000 0.473 256 Y N 0.731 121.043 120.300 0.019 0.000 2.436 256 Y HA 0.112 4.650 4.550 -0.020 0.000 0.288 256 Y C 0.149 175.746 175.900 -0.505 0.000 1.112 256 Y CA 0.398 58.347 58.100 -0.252 0.000 1.220 256 Y CB 0.483 38.807 38.460 -0.227 0.000 1.073 256 Y HN 0.463 nan 8.280 nan 0.000 0.552 257 W N -0.543 120.925 121.300 0.279 0.000 3.118 257 W HA 0.546 5.195 4.660 -0.019 0.000 0.328 257 W C -0.949 175.668 176.519 0.163 0.000 1.239 257 W CA -1.029 56.434 57.345 0.196 0.000 1.176 257 W CB 1.074 30.638 29.460 0.174 0.000 1.433 257 W HN -0.477 nan 8.180 nan 0.000 0.562 258 Q N 0.982 120.969 119.800 0.312 0.000 2.356 258 Q HA 0.710 5.038 4.340 -0.020 0.000 0.270 258 Q C -1.268 174.741 176.000 0.015 0.000 1.058 258 Q CA -0.410 55.401 55.803 0.013 0.000 0.802 258 Q CB 2.181 30.835 28.738 -0.140 0.000 1.303 258 Q HN 0.483 nan 8.270 nan 0.000 0.444 259 T N 2.924 117.441 114.554 -0.061 0.000 2.985 259 T HA 0.544 4.883 4.350 -0.020 0.000 0.315 259 T C 0.161 174.814 174.700 -0.079 0.000 1.001 259 T CA 0.178 62.256 62.100 -0.035 0.000 1.016 259 T CB 1.130 70.003 68.868 0.009 0.000 0.993 259 T HN 1.014 nan 8.240 nan 0.000 0.454 260 G N 3.992 112.743 108.800 -0.081 0.000 2.596 260 G HA2 -0.291 3.657 3.960 -0.020 0.000 0.304 260 G HA3 -0.291 3.657 3.960 -0.020 0.000 0.304 260 G C 0.351 175.174 174.900 -0.129 0.000 1.189 260 G CA 0.607 45.658 45.100 -0.081 0.000 0.986 260 G HN 0.640 nan 8.290 nan 0.000 0.548 261 D N 0.821 121.157 120.400 -0.106 0.000 2.349 261 D HA 0.165 4.793 4.640 -0.020 0.000 0.214 261 D C 1.282 177.501 176.300 -0.134 0.000 1.063 261 D CA 0.221 54.156 54.000 -0.109 0.000 0.847 261 D CB 0.189 40.958 40.800 -0.052 0.000 0.933 261 D HN 0.344 nan 8.370 nan 0.000 0.513 262 M N 0.805 120.324 119.600 -0.136 0.000 2.367 262 M HA 0.261 4.729 4.480 -0.020 0.000 0.339 262 M C -1.482 174.715 176.300 -0.171 0.000 1.177 262 M CA -0.368 54.915 55.300 -0.029 0.000 1.068 262 M CB 1.053 33.706 32.600 0.089 0.000 1.602 262 M HN -0.207 nan 8.290 nan 0.000 0.457 263 Y N 1.739 122.150 120.300 0.184 0.000 2.409 263 Y HA 0.386 4.924 4.550 -0.020 0.000 0.343 263 Y C -0.317 175.744 175.900 0.269 0.000 0.973 263 Y CA -0.741 57.481 58.100 0.203 0.000 1.064 263 Y CB 1.568 40.114 38.460 0.143 0.000 1.207 263 Y HN 0.568 nan 8.280 nan 0.000 0.452 264 Q N 1.854 121.939 119.800 0.476 0.000 2.331 264 Q HA 0.576 4.904 4.340 -0.020 0.000 0.257 264 Q C -0.057 176.248 176.000 0.510 0.000 0.957 264 Q CA -0.226 55.865 55.803 0.480 0.000 0.923 264 Q CB 1.138 30.182 28.738 0.510 0.000 1.212 264 Q HN 0.899 nan 8.270 nan 0.000 0.443 265 G N 2.743 111.813 108.800 0.450 0.000 2.736 265 G HA2 0.479 4.427 3.960 -0.020 0.000 0.229 265 G HA3 0.479 4.427 3.960 -0.020 0.000 0.229 265 G C -0.907 174.177 174.900 0.306 0.000 1.380 265 G CA -0.828 44.559 45.100 0.478 0.000 1.040 265 G HN 0.592 nan 8.290 nan 0.000 0.568 266 L N 1.250 122.620 121.223 0.245 0.000 2.270 266 L HA 0.438 4.766 4.340 -0.020 0.000 0.286 266 L C 1.383 178.309 176.870 0.093 0.000 1.059 266 L CA 0.504 55.362 54.840 0.029 0.000 0.839 266 L CB 0.374 42.442 42.059 0.015 0.000 1.221 266 L HN 1.053 nan 8.230 nan 0.000 0.431 267 G N 2.255 111.083 108.800 0.046 0.000 4.655 267 G HA2 -0.305 3.643 3.960 -0.020 0.000 0.220 267 G HA3 -0.305 3.643 3.960 -0.020 0.000 0.220 267 G C 0.023 174.983 174.900 0.099 0.000 1.403 267 G CA -0.176 44.947 45.100 0.037 0.000 0.931 267 G HN 0.511 nan 8.290 nan 0.000 0.654 268 W N 2.266 123.687 121.300 0.201 0.000 2.148 268 W HA 0.545 5.193 4.660 -0.019 0.000 0.347 268 W C 0.889 177.544 176.519 0.227 0.000 1.288 268 W CA 0.120 57.572 57.345 0.180 0.000 1.252 268 W CB 0.315 29.846 29.460 0.117 0.000 1.156 268 W HN 0.394 nan 8.180 nan 0.000 0.580 269 E N 1.160 121.697 120.200 0.560 0.000 2.266 269 E HA 0.534 4.873 4.350 -0.020 0.000 0.268 269 E C -0.922 175.963 176.600 0.475 0.000 0.879 269 E CA -1.119 55.579 56.400 0.497 0.000 0.762 269 E CB 1.719 31.708 29.700 0.482 0.000 1.199 269 E HN 0.155 nan 8.360 nan 0.000 0.422 270 M N 2.086 121.924 119.600 0.397 0.000 2.518 270 M HA 0.488 4.956 4.480 -0.020 0.000 0.300 270 M C -1.530 175.001 176.300 0.385 0.000 1.175 270 M CA -0.363 55.117 55.300 0.300 0.000 0.890 270 M CB 1.712 34.416 32.600 0.174 0.000 1.710 270 M HN 0.297 nan 8.290 nan 0.000 0.453 271 L N 0.548 121.962 121.223 0.319 0.000 2.371 271 L HA 0.551 4.879 4.340 -0.020 0.000 0.262 271 L C -0.681 176.368 176.870 0.298 0.000 1.006 271 L CA -0.696 54.343 54.840 0.332 0.000 0.818 271 L CB 1.877 44.047 42.059 0.185 0.000 1.354 271 L HN 0.562 nan 8.230 nan 0.000 0.415 272 D N 1.064 121.633 120.400 0.281 0.000 2.424 272 D HA -0.002 4.626 4.640 -0.020 0.000 0.244 272 D C -1.005 175.443 176.300 0.246 0.000 1.134 272 D CA 0.206 54.331 54.000 0.209 0.000 0.881 272 D CB 1.246 42.141 40.800 0.158 0.000 1.191 272 D HN 0.363 nan 8.370 nan 0.000 0.445 273 W N 4.902 126.261 121.300 0.097 0.000 2.496 273 W HA 0.289 4.937 4.660 -0.020 0.000 0.327 273 W C -2.337 174.235 176.519 0.088 0.000 1.086 273 W CA -1.870 55.551 57.345 0.126 0.000 1.222 273 W CB 1.088 30.640 29.460 0.153 0.000 1.304 273 W HN 0.234 nan 8.180 nan 0.000 0.547 274 P HA 0.166 nan 4.420 nan 0.000 0.270 274 P C -1.233 175.748 177.300 -0.531 0.000 1.223 274 P CA -0.062 62.228 63.100 -1.350 0.000 0.785 274 P CB 2.193 33.339 31.700 -0.924 0.000 0.923 275 V N 1.489 121.144 119.914 -0.431 0.000 3.007 275 V HA 0.319 4.427 4.120 -0.020 0.000 0.311 275 V C -0.967 174.913 176.094 -0.358 0.000 1.120 275 V CA -0.949 61.213 62.300 -0.231 0.000 0.980 275 V CB 2.177 33.940 31.823 -0.099 0.000 1.033 275 V HN 0.531 nan 8.190 nan 0.000 0.429 276 N N 6.122 124.602 118.700 -0.366 0.000 2.514 276 N HA 0.374 5.102 4.740 -0.020 0.000 0.277 276 N C -2.222 172.880 175.510 -0.679 0.000 1.126 276 N CA -1.561 51.192 53.050 -0.496 0.000 0.978 276 N CB 0.922 39.208 38.487 -0.334 0.000 1.106 276 N HN 0.347 nan 8.380 nan 0.000 0.461 277 P HA -0.121 nan 4.420 nan 0.000 0.216 277 P C 0.228 177.201 177.300 -0.545 0.000 1.150 277 P CA 1.183 63.645 63.100 -1.064 0.000 0.837 277 P CB 0.295 31.083 31.700 -1.521 0.000 0.786 278 D N -1.294 118.849 120.400 -0.429 0.000 2.178 278 D HA -0.110 4.518 4.640 -0.020 0.000 0.202 278 D C 2.042 178.215 176.300 -0.212 0.000 0.974 278 D CA 1.152 54.994 54.000 -0.263 0.000 0.841 278 D CB -0.867 39.804 40.800 -0.216 0.000 0.953 278 D HN 0.103 nan 8.370 nan 0.000 0.478 279 S N -0.349 115.206 115.700 -0.242 0.000 2.419 279 S HA -0.082 4.376 4.470 -0.020 0.000 0.233 279 S C 1.825 176.338 174.600 -0.145 0.000 1.016 279 S CA 0.730 58.824 58.200 -0.177 0.000 0.974 279 S CB -0.159 62.931 63.200 -0.183 0.000 0.786 279 S HN 0.318 nan 8.310 nan 0.000 0.492 280 I N 0.010 120.463 120.570 -0.196 0.000 2.729 280 I HA 0.287 4.445 4.170 -0.020 0.000 0.256 280 I C 0.378 176.468 176.117 -0.046 0.000 1.115 280 I CA 0.180 61.419 61.300 -0.103 0.000 1.446 280 I CB -0.290 37.588 38.000 -0.204 0.000 1.176 280 I HN 0.081 nan 8.210 nan 0.000 0.446 281 I N 3.350 123.851 120.570 -0.115 0.000 2.243 281 I HA 0.168 4.326 4.170 -0.020 0.000 0.297 281 I C -0.443 175.625 176.117 -0.082 0.000 1.161 281 I CA 0.170 61.415 61.300 -0.091 0.000 1.298 281 I CB -0.981 36.944 38.000 -0.124 0.000 1.475 281 I HN 0.435 nan 8.210 nan 0.000 0.561 282 N N 3.342 122.008 118.700 -0.056 0.000 2.862 282 N HA -0.110 4.618 4.740 -0.020 0.000 0.248 282 N C 0.056 175.533 175.510 -0.055 0.000 1.116 282 N CA 0.525 53.544 53.050 -0.051 0.000 0.727 282 N CB -1.002 37.454 38.487 -0.052 0.000 1.083 282 N HN 0.945 nan 8.380 nan 0.000 0.555 290 L N -0.880 120.370 121.223 0.045 0.000 2.722 290 L HA 0.696 5.024 4.340 -0.020 0.000 0.244 290 L C -0.788 176.126 176.870 0.073 0.000 1.023 290 L CA 0.735 55.620 54.840 0.074 0.000 0.988 290 L CB 0.669 42.776 42.059 0.080 0.000 1.245 290 L HN 1.730 nan 8.230 nan 0.000 0.508 291 A N 3.634 126.492 122.820 0.063 0.000 2.277 291 A HA 0.921 5.229 4.320 -0.020 0.000 0.318 291 A C 0.263 177.884 177.584 0.061 0.000 1.339 291 A CA 0.126 52.191 52.037 0.047 0.000 0.875 291 A CB 0.745 19.753 19.000 0.014 0.000 1.158 291 A HN 1.195 nan 8.150 nan 0.000 0.514 292 A N 3.401 126.269 122.820 0.080 0.000 2.363 292 A HA 0.714 5.022 4.320 -0.020 0.000 0.270 292 A C 0.361 177.899 177.584 -0.077 0.000 1.121 292 A CA -0.301 51.762 52.037 0.043 0.000 0.800 292 A CB 0.331 19.414 19.000 0.138 0.000 1.052 292 A HN 0.819 nan 8.150 nan 0.000 0.493 293 R N 2.385 122.797 120.500 -0.147 0.000 2.538 293 R HA 0.411 4.739 4.340 -0.020 0.000 0.292 293 R C -3.091 173.085 176.300 -0.207 0.000 1.008 293 R CA -1.768 54.249 56.100 -0.138 0.000 0.896 293 R CB 2.062 32.322 30.300 -0.067 0.000 1.187 293 R HN 0.419 nan 8.270 nan 0.000 0.440 294 P HA 0.007 nan 4.420 nan 0.000 0.268 294 P C -0.664 176.568 177.300 -0.113 0.000 1.205 294 P CA -0.386 62.596 63.100 -0.196 0.000 0.771 294 P CB 0.753 32.370 31.700 -0.139 0.000 0.858 295 V N -0.183 119.676 119.914 -0.092 0.000 2.864 295 V HA 0.600 4.709 4.120 -0.020 0.000 0.314 295 V C -0.483 175.716 176.094 0.176 0.000 1.073 295 V CA -1.014 61.307 62.300 0.036 0.000 0.956 295 V CB 2.292 34.112 31.823 -0.006 0.000 1.023 295 V HN 0.326 nan 8.190 nan 0.000 0.435 296 K N 2.469 123.018 120.400 0.249 0.000 2.235 296 K HA 0.751 5.059 4.320 -0.020 0.000 0.266 296 K C -0.012 176.813 176.600 0.374 0.000 0.980 296 K CA -0.242 56.195 56.287 0.250 0.000 0.849 296 K CB 1.702 34.279 32.500 0.129 0.000 1.098 296 K HN 1.188 nan 8.250 nan 0.000 0.445 297 A N 5.201 128.211 122.820 0.316 0.000 2.425 297 A HA 0.297 4.605 4.320 -0.020 0.000 0.249 297 A C 0.101 177.630 177.584 -0.093 0.000 1.084 297 A CA -0.257 51.745 52.037 -0.057 0.000 0.781 297 A CB 0.042 18.976 19.000 -0.109 0.000 1.019 297 A HN 0.769 nan 8.150 nan 0.000 0.490 298 I N 2.928 123.366 120.570 -0.220 0.000 2.347 298 I HA 0.190 4.348 4.170 -0.020 0.000 0.283 298 I C -0.340 175.678 176.117 -0.164 0.000 1.058 298 I CA -0.018 61.212 61.300 -0.117 0.000 1.202 298 I CB 0.890 38.840 38.000 -0.082 0.000 1.386 298 I HN 0.547 nan 8.210 nan 0.000 0.475 299 T N 6.179 120.671 114.554 -0.103 0.000 2.821 299 T HA 0.433 4.771 4.350 -0.020 0.000 0.307 299 T C -1.581 173.083 174.700 -0.060 0.000 1.034 299 T CA -0.997 61.050 62.100 -0.088 0.000 0.953 299 T CB 1.063 69.896 68.868 -0.058 0.000 0.968 299 T HN 0.452 nan 8.240 nan 0.000 0.462 300 P HA 0.505 nan 4.420 nan 0.000 0.281 300 P C -3.027 174.192 177.300 -0.134 0.000 1.281 300 P CA -2.060 60.987 63.100 -0.089 0.000 0.811 300 P CB -0.030 31.632 31.700 -0.063 0.000 1.154 301 P HA 0.049 nan 4.420 nan 0.000 0.265 301 P C -0.300 176.848 177.300 -0.253 0.000 1.187 301 P CA 0.501 63.412 63.100 -0.315 0.000 0.766 301 P CB -0.075 31.298 31.700 -0.544 0.000 0.820 302 T N 5.700 120.105 114.554 -0.249 0.000 2.761 302 T HA 0.237 4.576 4.350 -0.020 0.000 0.296 302 T C -2.107 172.465 174.700 -0.214 0.000 0.934 302 T CA -1.039 60.943 62.100 -0.197 0.000 1.091 302 T CB -0.128 68.623 68.868 -0.195 0.000 0.896 302 T HN 0.264 nan 8.240 nan 0.000 0.515 303 P HA 0.152 nan 4.420 nan 0.000 0.268 303 P C -0.380 176.844 177.300 -0.126 0.000 1.208 303 P CA -0.336 62.684 63.100 -0.133 0.000 0.777 303 P CB 0.321 31.966 31.700 -0.091 0.000 0.875 304 A N 2.559 125.318 122.820 -0.102 0.000 2.608 304 A HA -0.011 4.297 4.320 -0.020 0.000 0.246 304 A C 0.097 177.624 177.584 -0.095 0.000 0.998 304 A CA 0.482 52.466 52.037 -0.089 0.000 0.796 304 A CB -0.764 18.198 19.000 -0.063 0.000 0.895 304 A HN 0.356 nan 8.150 nan 0.000 0.508 305 V N 5.903 125.752 119.914 -0.108 0.000 2.328 305 V HA 0.187 4.295 4.120 -0.020 0.000 0.278 305 V C 1.380 177.431 176.094 -0.071 0.000 1.021 305 V CA -0.447 61.796 62.300 -0.096 0.000 0.838 305 V CB 0.965 32.711 31.823 -0.128 0.000 0.999 305 V HN 1.043 nan 8.190 nan 0.000 0.447 306 R N 3.277 123.744 120.500 -0.056 0.000 2.200 306 R HA -0.047 4.281 4.340 -0.020 0.000 0.234 306 R C 1.234 177.515 176.300 -0.031 0.000 1.127 306 R CA 1.263 57.332 56.100 -0.052 0.000 0.989 306 R CB 0.015 30.284 30.300 -0.051 0.000 0.869 306 R HN 0.722 nan 8.270 nan 0.000 0.459 307 A N 1.353 124.184 122.820 0.018 0.000 3.126 307 A HA 0.308 4.616 4.320 -0.020 0.000 0.268 307 A C -0.542 177.144 177.584 0.169 0.000 1.605 307 A CA -0.114 51.996 52.037 0.122 0.000 1.305 307 A CB 0.211 19.311 19.000 0.166 0.000 1.160 307 A HN 0.028 nan 8.150 nan 0.000 0.609 308 S N 0.282 116.035 115.700 0.088 0.000 2.595 308 S HA 0.563 5.021 4.470 -0.020 0.000 0.281 308 S C -1.092 173.569 174.600 0.101 0.000 1.117 308 S CA -0.580 57.691 58.200 0.118 0.000 0.873 308 S CB 1.281 64.468 63.200 -0.022 0.000 1.108 308 S HN 0.682 nan 8.310 nan 0.000 0.477 309 W N 3.717 125.024 121.300 0.012 0.000 2.288 309 W HA 0.549 5.197 4.660 -0.020 0.000 0.325 309 W C -1.838 174.532 176.519 -0.248 0.000 1.019 309 W CA -0.582 56.719 57.345 -0.073 0.000 1.403 309 W CB 0.426 29.956 29.460 0.116 0.000 1.226 309 W HN 0.328 nan 8.180 nan 0.000 0.391 310 V N 7.783 127.247 119.914 -0.750 0.000 2.407 310 V HA 0.357 4.465 4.120 -0.020 0.000 0.278 310 V C 0.188 175.785 176.094 -0.827 0.000 1.037 310 V CA -0.122 61.659 62.300 -0.865 0.000 0.900 310 V CB 0.845 31.669 31.823 -1.663 0.000 0.983 310 V HN 0.671 nan 8.190 nan 0.000 0.459 311 H N 2.782 121.709 119.070 -0.238 0.000 2.933 311 H HA 0.919 5.463 4.556 -0.019 0.000 0.310 311 H C -1.239 174.300 175.328 0.351 0.000 1.351 311 H CA -1.353 54.689 56.048 -0.010 0.000 1.137 311 H CB 2.207 31.992 29.762 0.038 0.000 1.853 311 H HN 0.408 nan 8.280 nan 0.000 0.539 312 K N 0.768 121.208 120.400 0.066 0.000 2.579 312 K HA 0.270 4.578 4.320 -0.020 0.000 0.257 312 K C -1.625 174.985 176.600 0.016 0.000 0.950 312 K CA -0.266 56.020 56.287 -0.001 0.000 0.862 312 K CB 2.557 35.063 32.500 0.010 0.000 1.317 312 K HN 0.799 nan 8.250 nan 0.000 0.436 313 T N 1.248 115.845 114.554 0.072 0.000 2.943 313 T HA 0.895 5.233 4.350 -0.020 0.000 0.284 313 T C -0.507 174.271 174.700 0.131 0.000 1.015 313 T CA 0.005 62.232 62.100 0.211 0.000 1.042 313 T CB 0.978 69.944 68.868 0.163 0.000 1.055 313 T HN 0.691 nan 8.240 nan 0.000 0.500 314 G N 0.444 109.334 108.800 0.149 0.000 2.698 314 G HA2 0.749 4.698 3.960 -0.020 0.000 0.293 314 G HA3 0.749 4.698 3.960 -0.020 0.000 0.293 314 G C -1.660 173.325 174.900 0.141 0.000 1.437 314 G CA -0.127 45.062 45.100 0.148 0.000 0.852 314 G HN 1.012 nan 8.290 nan 0.000 0.499 315 A N -0.047 122.859 122.820 0.144 0.000 2.608 315 A HA 0.979 5.288 4.320 -0.020 0.000 0.292 315 A C -0.100 177.575 177.584 0.151 0.000 1.066 315 A CA 0.182 52.313 52.037 0.155 0.000 0.676 315 A CB 1.502 20.558 19.000 0.092 0.000 1.277 315 A HN 1.978 nan 8.150 nan 0.000 0.413 316 T N -2.145 112.534 114.554 0.207 0.000 2.742 316 T HA 0.641 4.979 4.350 -0.020 0.000 0.282 316 T C 1.287 176.091 174.700 0.173 0.000 1.025 316 T CA 0.141 62.340 62.100 0.165 0.000 1.020 316 T CB 1.019 70.032 68.868 0.243 0.000 1.317 316 T HN 1.647 nan 8.240 nan 0.000 0.538 317 G N -0.466 108.418 108.800 0.140 0.000 2.450 317 G HA2 0.183 4.131 3.960 -0.020 0.000 0.220 317 G HA3 0.183 4.131 3.960 -0.020 0.000 0.220 317 G C 1.131 176.117 174.900 0.144 0.000 1.130 317 G CA 0.586 45.756 45.100 0.117 0.000 0.760 317 G HN 1.151 nan 8.290 nan 0.000 0.557 318 G N -1.319 107.610 108.800 0.216 0.000 3.228 318 G HA2 0.470 4.419 3.960 -0.020 0.000 0.245 318 G HA3 0.470 4.419 3.960 -0.020 0.000 0.245 318 G C -0.393 174.514 174.900 0.012 0.000 1.051 318 G CA -0.456 44.708 45.100 0.106 0.000 0.809 318 G HN 0.183 nan 8.290 nan 0.000 0.531 319 F N -0.240 119.836 119.950 0.209 0.000 2.577 319 F HA 0.706 5.221 4.527 -0.021 0.000 0.318 319 F C 0.383 176.318 175.800 0.224 0.000 1.065 319 F CA -1.082 57.079 58.000 0.269 0.000 0.929 319 F CB 2.513 41.693 39.000 0.300 0.000 1.237 319 F HN -0.001 nan 8.300 nan 0.000 0.468 320 G N 0.682 109.754 108.800 0.453 0.000 2.666 320 G HA2 0.560 4.509 3.960 -0.020 0.000 0.303 320 G HA3 0.560 4.509 3.960 -0.020 0.000 0.303 320 G C -1.500 173.577 174.900 0.295 0.000 1.412 320 G CA -0.688 44.562 45.100 0.250 0.000 0.979 320 G HN 0.747 nan 8.290 nan 0.000 0.507 321 S N 0.977 116.813 115.700 0.226 0.000 2.599 321 S HA 0.851 5.309 4.470 -0.020 0.000 0.287 321 S C -1.545 173.237 174.600 0.304 0.000 1.105 321 S CA -0.959 57.396 58.200 0.258 0.000 0.899 321 S CB 2.445 65.791 63.200 0.244 0.000 1.100 321 S HN 1.085 nan 8.310 nan 0.000 0.482 322 Y N 0.361 120.755 120.300 0.157 0.000 2.480 322 Y HA 0.614 5.152 4.550 -0.020 0.000 0.329 322 Y C -1.960 174.074 175.900 0.224 0.000 1.127 322 Y CA -0.693 57.512 58.100 0.175 0.000 1.037 322 Y CB 1.585 40.148 38.460 0.172 0.000 1.320 322 Y HN 0.800 nan 8.280 nan 0.000 0.446 323 V N 4.266 123.954 119.914 -0.378 0.000 2.709 323 V HA 0.986 5.094 4.120 -0.020 0.000 0.308 323 V C -0.971 174.854 176.094 -0.448 0.000 1.062 323 V CA -0.258 61.940 62.300 -0.170 0.000 0.901 323 V CB 1.653 33.621 31.823 0.242 0.000 1.003 323 V HN 1.008 nan 8.190 nan 0.000 0.425 324 A N 4.563 127.198 122.820 -0.309 0.000 2.540 324 A HA 0.967 5.275 4.320 -0.020 0.000 0.297 324 A C -1.344 175.936 177.584 -0.507 0.000 1.056 324 A CA -0.478 51.208 52.037 -0.586 0.000 0.700 324 A CB 1.541 20.120 19.000 -0.702 0.000 1.280 324 A HN 1.443 nan 8.150 nan 0.000 0.398 325 F N -0.287 119.206 119.950 -0.762 0.000 2.645 325 F HA 0.864 5.379 4.527 -0.020 0.000 0.310 325 F C -1.298 174.130 175.800 -0.620 0.000 1.102 325 F CA -1.361 56.265 58.000 -0.623 0.000 0.952 325 F CB 1.356 40.054 39.000 -0.504 0.000 1.326 325 F HN 0.315 nan 8.300 nan 0.000 0.456 326 I N 2.597 122.996 120.570 -0.286 0.000 2.466 326 I HA 0.312 4.471 4.170 -0.020 0.000 0.279 326 I C -2.145 173.852 176.117 -0.200 0.000 1.033 326 I CA -1.892 59.191 61.300 -0.361 0.000 1.123 326 I CB 1.817 39.432 38.000 -0.643 0.000 1.237 326 I HN 0.381 nan 8.210 nan 0.000 0.460 327 P HA -0.237 nan 4.420 nan 0.000 0.214 327 P C 1.469 178.690 177.300 -0.131 0.000 1.163 327 P CA 1.302 64.346 63.100 -0.093 0.000 0.889 327 P CB 0.298 31.957 31.700 -0.068 0.000 0.790 328 E N -0.358 119.764 120.200 -0.130 0.000 2.187 328 E HA -0.246 4.092 4.350 -0.020 0.000 0.199 328 E C 0.970 177.496 176.600 -0.123 0.000 1.004 328 E CA 1.304 57.642 56.400 -0.103 0.000 0.813 328 E CB -0.106 29.557 29.700 -0.062 0.000 0.736 328 E HN 0.036 nan 8.360 nan 0.000 0.468 329 K N 0.108 120.394 120.400 -0.190 0.000 2.358 329 K HA 0.064 4.372 4.320 -0.020 0.000 0.200 329 K C -0.102 176.399 176.600 -0.166 0.000 1.030 329 K CA 0.105 56.287 56.287 -0.175 0.000 1.097 329 K CB 0.787 33.146 32.500 -0.235 0.000 0.862 329 K HN 0.076 nan 8.250 nan 0.000 0.534 330 E N 0.485 120.587 120.200 -0.164 0.000 2.586 330 E HA -0.236 4.102 4.350 -0.020 0.000 0.259 330 E C -0.581 175.933 176.600 -0.145 0.000 1.107 330 E CA 0.454 56.756 56.400 -0.162 0.000 0.754 330 E CB -1.592 28.007 29.700 -0.169 0.000 1.335 330 E HN 0.099 nan 8.360 nan 0.000 0.411 331 L N -0.356 120.781 121.223 -0.144 0.000 2.346 331 L HA 0.791 5.119 4.340 -0.020 0.000 0.274 331 L C 0.486 177.294 176.870 -0.104 0.000 1.007 331 L CA 0.306 55.089 54.840 -0.095 0.000 0.818 331 L CB 1.996 43.981 42.059 -0.123 0.000 1.284 331 L HN 0.103 nan 8.230 nan 0.000 0.424 332 G N 3.811 112.579 108.800 -0.053 0.000 2.646 332 G HA2 0.618 4.566 3.960 -0.020 0.000 0.291 332 G HA3 0.618 4.566 3.960 -0.020 0.000 0.291 332 G C -2.193 172.710 174.900 0.006 0.000 1.445 332 G CA -0.398 44.675 45.100 -0.046 0.000 0.814 332 G HN 0.722 nan 8.290 nan 0.000 0.495 333 I N -0.020 120.564 120.570 0.022 0.000 2.841 333 I HA 0.643 4.801 4.170 -0.020 0.000 0.298 333 I C -1.418 174.775 176.117 0.127 0.000 1.304 333 I CA -0.959 60.397 61.300 0.093 0.000 1.019 333 I CB 2.277 40.352 38.000 0.124 0.000 1.282 333 I HN 0.400 nan 8.210 nan 0.000 0.432 334 V N 7.172 127.191 119.914 0.176 0.000 2.588 334 V HA 0.557 4.665 4.120 -0.020 0.000 0.304 334 V C -0.516 175.712 176.094 0.223 0.000 1.042 334 V CA -0.460 61.959 62.300 0.199 0.000 0.877 334 V CB 1.920 33.865 31.823 0.204 0.000 0.996 334 V HN 0.650 nan 8.190 nan 0.000 0.425 335 M N 6.025 125.769 119.600 0.240 0.000 2.151 335 M HA 0.622 5.090 4.480 -0.020 0.000 0.290 335 M C -1.464 174.940 176.300 0.172 0.000 0.965 335 M CA -0.153 55.287 55.300 0.234 0.000 0.930 335 M CB 2.006 34.799 32.600 0.322 0.000 1.560 335 M HN 0.389 nan 8.290 nan 0.000 0.438 336 L N 2.923 124.147 121.223 0.003 0.000 2.372 336 L HA 0.954 5.282 4.340 -0.020 0.000 0.274 336 L C -0.591 176.157 176.870 -0.204 0.000 0.988 336 L CA -0.676 54.029 54.840 -0.224 0.000 0.833 336 L CB 1.794 43.357 42.059 -0.827 0.000 1.236 336 L HN 0.792 nan 8.230 nan 0.000 0.410 337 A N 2.129 125.113 122.820 0.273 0.000 2.401 337 A HA 0.662 4.971 4.320 -0.020 0.000 0.310 337 A C -0.469 177.473 177.584 0.598 0.000 1.075 337 A CA -0.736 51.575 52.037 0.458 0.000 0.746 337 A CB 1.281 20.521 19.000 0.400 0.000 1.277 337 A HN 0.744 nan 8.150 nan 0.000 0.425 338 N N 1.421 120.364 118.700 0.405 0.000 3.131 338 N HA 0.229 4.957 4.740 -0.020 0.000 0.312 338 N C -0.652 174.818 175.510 -0.066 0.000 1.433 338 N CA -0.193 52.713 53.050 -0.241 0.000 1.141 338 N CB 0.347 38.673 38.487 -0.268 0.000 1.431 338 N HN 0.607 nan 8.380 nan 0.000 0.523 339 K N 0.495 120.955 120.400 0.100 0.000 2.579 339 K HA 0.146 4.454 4.320 -0.020 0.000 0.257 339 K C -1.788 174.997 176.600 0.308 0.000 0.950 339 K CA -0.602 55.794 56.287 0.182 0.000 0.862 339 K CB 1.272 33.877 32.500 0.175 0.000 1.317 339 K HN 0.089 nan 8.250 nan 0.000 0.436 340 N N 3.701 122.542 118.700 0.234 0.000 2.458 340 N HA 0.182 4.910 4.740 -0.020 0.000 0.270 340 N C -1.388 174.264 175.510 0.236 0.000 1.102 340 N CA 0.304 53.473 53.050 0.197 0.000 0.967 340 N CB 0.309 38.875 38.487 0.131 0.000 1.078 340 N HN 0.481 nan 8.380 nan 0.000 0.471 341 Y N 0.643 120.988 120.300 0.076 0.000 2.609 341 Y HA 0.657 5.195 4.550 -0.021 0.000 0.342 341 Y C -2.734 173.187 175.900 0.035 0.000 1.058 341 Y CA -2.950 55.179 58.100 0.048 0.000 1.055 341 Y CB -0.368 38.116 38.460 0.039 0.000 1.292 341 Y HN 0.365 nan 8.280 nan 0.000 0.476 342 P HA -0.072 nan 4.420 nan 0.000 0.257 342 P C 0.551 177.770 177.300 -0.135 0.000 1.162 342 P CA 0.613 63.705 63.100 -0.012 0.000 0.762 342 P CB 0.592 32.325 31.700 0.055 0.000 0.753 343 N N 4.966 123.573 118.700 -0.154 0.000 2.137 343 N HA -0.137 4.592 4.740 -0.020 0.000 0.190 343 N C -0.885 174.539 175.510 -0.143 0.000 1.017 343 N CA 1.776 54.717 53.050 -0.181 0.000 0.859 343 N CB -1.187 37.229 38.487 -0.118 0.000 1.002 343 N HN 0.361 nan 8.380 nan 0.000 0.428 344 P HA 0.001 nan 4.420 nan 0.000 0.220 344 P C 0.811 178.093 177.300 -0.029 0.000 1.148 344 P CA 1.076 64.143 63.100 -0.055 0.000 0.803 344 P CB -0.075 31.604 31.700 -0.036 0.000 0.782 345 A N -0.370 122.461 122.820 0.018 0.000 2.016 345 A HA -0.123 4.186 4.320 -0.020 0.000 0.217 345 A C 2.164 179.812 177.584 0.108 0.000 1.162 345 A CA 0.966 53.058 52.037 0.093 0.000 0.662 345 A CB -0.708 18.410 19.000 0.196 0.000 0.812 345 A HN 0.074 nan 8.150 nan 0.000 0.450 346 R N -0.611 119.901 120.500 0.020 0.000 2.061 346 R HA -0.062 4.267 4.340 -0.020 0.000 0.230 346 R C 2.022 178.188 176.300 -0.225 0.000 1.140 346 R CA 1.505 57.563 56.100 -0.070 0.000 0.940 346 R CB -0.739 29.373 30.300 -0.314 0.000 0.839 346 R HN 0.321 nan 8.270 nan 0.000 0.429 347 V N 2.094 121.789 119.914 -0.365 0.000 2.332 347 V HA -0.288 3.820 4.120 -0.020 0.000 0.248 347 V C 2.251 178.392 176.094 0.077 0.000 1.055 347 V CA 2.068 64.258 62.300 -0.183 0.000 1.038 347 V CB -0.629 31.147 31.823 -0.078 0.000 0.651 347 V HN 0.455 nan 8.190 nan 0.000 0.450 348 D N 0.329 120.756 120.400 0.044 0.000 2.104 348 D HA -0.215 4.413 4.640 -0.020 0.000 0.194 348 D C 2.160 178.582 176.300 0.203 0.000 0.994 348 D CA 1.874 55.942 54.000 0.113 0.000 0.830 348 D CB 0.173 41.009 40.800 0.060 0.000 0.959 348 D HN 0.408 nan 8.370 nan 0.000 0.452 349 A N 1.235 124.144 122.820 0.149 0.000 1.883 349 A HA -0.059 4.249 4.320 -0.020 0.000 0.217 349 A C 2.519 180.229 177.584 0.210 0.000 1.186 349 A CA 2.647 54.772 52.037 0.146 0.000 0.624 349 A CB -1.011 18.052 19.000 0.104 0.000 0.822 349 A HN 0.386 nan 8.150 nan 0.000 0.444 350 A N -0.894 122.104 122.820 0.298 0.000 1.883 350 A HA -0.215 4.093 4.320 -0.020 0.000 0.217 350 A C 2.128 180.022 177.584 0.516 0.000 1.186 350 A CA 1.654 53.961 52.037 0.450 0.000 0.624 350 A CB -1.003 18.447 19.000 0.751 0.000 0.822 350 A HN 0.950 nan 8.150 nan 0.000 0.444 351 W N 0.695 122.224 121.300 0.381 0.000 2.355 351 W HA -0.177 4.471 4.660 -0.020 0.000 0.309 351 W C 1.821 178.464 176.519 0.207 0.000 1.206 351 W CA 1.986 59.504 57.345 0.288 0.000 1.284 351 W CB -0.590 28.878 29.460 0.013 0.000 1.145 351 W HN 0.444 nan 8.180 nan 0.000 0.502 352 Q N 0.640 120.494 119.800 0.090 0.000 2.152 352 Q HA -0.219 4.109 4.340 -0.020 0.000 0.206 352 Q C 2.295 178.234 176.000 -0.101 0.000 0.985 352 Q CA 2.307 58.091 55.803 -0.032 0.000 0.863 352 Q CB -0.494 28.308 28.738 0.108 0.000 0.904 352 Q HN 0.487 nan 8.270 nan 0.000 0.422 353 I N 0.031 120.590 120.570 -0.018 0.000 2.235 353 I HA -0.232 3.926 4.170 -0.020 0.000 0.241 353 I C 2.295 178.376 176.117 -0.061 0.000 1.085 353 I CA 0.628 61.905 61.300 -0.039 0.000 1.378 353 I CB -0.219 37.778 38.000 -0.004 0.000 1.076 353 I HN 0.097 nan 8.210 nan 0.000 0.415 354 L N 0.520 121.738 121.223 -0.007 0.000 1.994 354 L HA -0.243 4.086 4.340 -0.020 0.000 0.208 354 L C 2.443 179.261 176.870 -0.087 0.000 1.071 354 L CA 1.687 56.522 54.840 -0.009 0.000 0.745 354 L CB -0.998 41.116 42.059 0.091 0.000 0.892 354 L HN 0.437 nan 8.230 nan 0.000 0.431 355 N N 0.732 119.271 118.700 -0.269 0.000 2.258 355 N HA -0.201 4.527 4.740 -0.020 0.000 0.187 355 N C 1.609 177.002 175.510 -0.196 0.000 1.012 355 N CA 1.354 54.183 53.050 -0.369 0.000 0.870 355 N CB 0.168 37.945 38.487 -1.184 0.000 0.977 355 N HN 0.343 nan 8.380 nan 0.000 0.434 356 A N 0.342 123.055 122.820 -0.177 0.000 2.167 356 A HA 0.117 4.425 4.320 -0.020 0.000 0.214 356 A C 1.793 179.336 177.584 -0.068 0.000 1.151 356 A CA 0.224 52.200 52.037 -0.102 0.000 0.735 356 A CB -0.008 18.933 19.000 -0.099 0.000 0.802 356 A HN 0.332 nan 8.150 nan 0.000 0.467 357 L N -1.048 120.143 121.223 -0.053 0.000 2.769 357 L HA 0.389 4.717 4.340 -0.020 0.000 0.240 357 L C 0.935 177.862 176.870 0.095 0.000 1.163 357 L CA 0.453 55.282 54.840 -0.018 0.000 0.962 357 L CB -0.468 41.559 42.059 -0.054 0.000 1.258 357 L HN 0.664 nan 8.230 nan 0.000 0.513 358 Q N 0.000 119.842 119.800 0.070 0.000 2.315 358 Q HA 0.000 4.328 4.340 -0.020 0.000 0.214 358 Q CA 0.000 55.867 55.803 0.107 0.000 1.022 358 Q CB 0.000 28.806 28.738 0.114 0.000 1.108 358 Q HN 0.000 nan 8.270 nan 0.000 0.481