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 1fcm_1_A DATA FIRST_RESID 1 DATA SEQUENCE APQQINDIVH RTITPLIEQQ KIPGMAVAVI YQGKPYYFTW GYADIAKKQP DATA SEQUENCE VTQQTLFELG SVSKTFTGVL GGDAIARGEI KLSDPTTKYW PELTAKQWNG DATA SEQUENCE ITLLHLATYT AGGLPLLVPD EVKSSSDLLR FYQNWQPAWA PGTQRLEANS DATA SEQUENCE SIGLFGALAV KPSGLSFEQA MQTRVFQPLK LNHTWINVPP AEEKNYAWGY DATA SEQUENCE REGKAVHVSP GALDAEAYGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPVNPDSI XXXXXXKIAL 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 0.000 177.568 177.584 -0.027 0.000 1.274 1 A CA 0.000 52.101 52.037 0.107 0.000 0.836 1 A CB 0.000 19.126 19.000 0.210 0.000 0.831 2 P HA 0.162 nan 4.420 nan 0.000 0.262 2 P C 0.479 177.697 177.300 -0.138 0.000 1.182 2 P CA 0.220 63.201 63.100 -0.199 0.000 0.761 2 P CB 0.527 31.995 31.700 -0.386 0.000 0.795 3 Q N 2.139 121.894 119.800 -0.075 0.000 2.297 3 Q HA -0.278 4.047 4.340 -0.026 0.000 0.208 3 Q C 1.828 177.799 176.000 -0.048 0.000 0.981 3 Q CA 1.394 57.177 55.803 -0.034 0.000 0.876 3 Q CB 0.092 28.818 28.738 -0.020 0.000 0.921 3 Q HN 0.557 nan 8.270 nan 0.000 0.446 4 Q N 0.055 119.794 119.800 -0.101 0.000 2.083 4 Q HA -0.141 4.184 4.340 -0.026 0.000 0.198 4 Q C 1.936 177.862 176.000 -0.123 0.000 0.969 4 Q CA 1.109 56.851 55.803 -0.102 0.000 0.838 4 Q CB -0.019 28.641 28.738 -0.130 0.000 0.900 4 Q HN 0.470 nan 8.270 nan 0.000 0.436 5 I N 1.102 121.546 120.570 -0.209 0.000 2.202 5 I HA -0.251 3.903 4.170 -0.026 0.000 0.242 5 I C 2.268 178.325 176.117 -0.100 0.000 1.091 5 I CA 1.336 62.505 61.300 -0.219 0.000 1.368 5 I CB -0.452 37.300 38.000 -0.414 0.000 1.058 5 I HN 0.367 nan 8.210 nan 0.000 0.410 6 N N 1.092 119.804 118.700 0.021 0.000 2.149 6 N HA -0.237 4.488 4.740 -0.026 0.000 0.188 6 N C 1.479 177.088 175.510 0.165 0.000 1.019 6 N CA 1.766 54.937 53.050 0.202 0.000 0.857 6 N CB -0.001 38.617 38.487 0.217 0.000 0.997 6 N HN 0.211 nan 8.380 nan 0.000 0.426 7 D N -0.498 119.944 120.400 0.069 0.000 2.123 7 D HA -0.056 4.569 4.640 -0.026 0.000 0.200 7 D C 1.871 178.191 176.300 0.033 0.000 0.976 7 D CA 0.956 54.996 54.000 0.066 0.000 0.831 7 D CB -0.129 40.689 40.800 0.030 0.000 0.974 7 D HN 0.431 nan 8.370 nan 0.000 0.469 8 I N 0.203 120.758 120.570 -0.025 0.000 2.233 8 I HA -0.153 4.002 4.170 -0.026 0.000 0.243 8 I C 2.535 178.615 176.117 -0.063 0.000 1.093 8 I CA 0.445 61.725 61.300 -0.032 0.000 1.380 8 I CB -1.137 36.836 38.000 -0.045 0.000 1.067 8 I HN -0.189 nan 8.210 nan 0.000 0.413 9 V N 1.335 121.148 119.914 -0.168 0.000 2.215 9 V HA -0.373 3.732 4.120 -0.026 0.000 0.249 9 V C 2.710 178.708 176.094 -0.159 0.000 1.054 9 V CA 2.479 64.596 62.300 -0.305 0.000 1.012 9 V CB -1.094 30.219 31.823 -0.850 0.000 0.639 9 V HN 0.492 nan 8.190 nan 0.000 0.448 10 H N 0.125 119.222 119.070 0.045 0.000 2.390 10 H HA -0.141 4.399 4.556 -0.026 0.000 0.298 10 H C 2.543 177.917 175.328 0.077 0.000 1.106 10 H CA 1.980 58.133 56.048 0.174 0.000 1.297 10 H CB -0.127 29.751 29.762 0.193 0.000 1.375 10 H HN 0.424 nan 8.280 nan 0.000 0.509 11 R N -0.481 120.097 120.500 0.129 0.000 2.148 11 R HA -0.034 4.290 4.340 -0.026 0.000 0.223 11 R C 2.193 178.507 176.300 0.023 0.000 1.088 11 R CA 1.302 57.445 56.100 0.071 0.000 0.985 11 R CB 0.101 30.433 30.300 0.055 0.000 0.880 11 R HN 0.193 nan 8.270 nan 0.000 0.451 12 T N 1.106 115.657 114.554 -0.005 0.000 2.837 12 T HA 0.048 4.383 4.350 -0.026 0.000 0.248 12 T C 1.805 176.454 174.700 -0.084 0.000 1.033 12 T CA 0.589 62.675 62.100 -0.023 0.000 1.150 12 T CB 0.077 68.939 68.868 -0.009 0.000 0.865 12 T HN -0.009 nan 8.240 nan 0.000 0.425 13 I N 1.971 122.441 120.570 -0.166 0.000 2.286 13 I HA -0.118 4.036 4.170 -0.026 0.000 0.248 13 I C 2.569 178.440 176.117 -0.410 0.000 1.115 13 I CA 1.305 62.385 61.300 -0.367 0.000 1.392 13 I CB -2.099 35.459 38.000 -0.735 0.000 1.065 13 I HN 0.238 nan 8.210 nan 0.000 0.418 14 T N 2.369 116.770 114.554 -0.254 0.000 2.607 14 T HA -0.116 4.219 4.350 -0.026 0.000 0.267 14 T C -0.147 174.474 174.700 -0.131 0.000 1.049 14 T CA 2.202 64.206 62.100 -0.160 0.000 1.162 14 T CB -1.144 67.747 68.868 0.039 0.000 0.863 14 T HN 0.238 nan 8.240 nan 0.000 0.424 15 P HA 0.030 nan 4.420 nan 0.000 0.219 15 P C 1.556 178.800 177.300 -0.093 0.000 1.150 15 P CA 0.462 63.526 63.100 -0.061 0.000 0.814 15 P CB -0.138 31.545 31.700 -0.029 0.000 0.787 16 L N -0.791 120.355 121.223 -0.129 0.000 2.083 16 L HA -0.123 4.202 4.340 -0.026 0.000 0.209 16 L C 2.040 178.772 176.870 -0.230 0.000 1.083 16 L CA 1.789 56.537 54.840 -0.153 0.000 0.752 16 L CB -0.981 40.984 42.059 -0.157 0.000 0.899 16 L HN -0.110 nan 8.230 nan 0.000 0.433 17 I N -0.964 119.444 120.570 -0.269 0.000 2.353 17 I HA -0.182 3.973 4.170 -0.026 0.000 0.248 17 I C 2.529 178.550 176.117 -0.159 0.000 1.119 17 I CA 0.985 62.126 61.300 -0.264 0.000 1.417 17 I CB -0.329 37.488 38.000 -0.305 0.000 1.078 17 I HN 0.366 nan 8.210 nan 0.000 0.421 18 E N 0.923 121.053 120.200 -0.116 0.000 2.047 18 E HA -0.243 4.091 4.350 -0.026 0.000 0.191 18 E C 2.153 178.719 176.600 -0.056 0.000 0.987 18 E CA 1.471 57.832 56.400 -0.065 0.000 0.799 18 E CB 0.016 29.692 29.700 -0.041 0.000 0.752 18 E HN 0.557 nan 8.360 nan 0.000 0.449 19 Q N -0.234 119.531 119.800 -0.058 0.000 2.124 19 Q HA -0.130 4.194 4.340 -0.026 0.000 0.202 19 Q C 1.905 177.882 176.000 -0.038 0.000 0.977 19 Q CA 1.053 56.834 55.803 -0.037 0.000 0.850 19 Q CB 0.044 28.767 28.738 -0.025 0.000 0.901 19 Q HN 0.180 nan 8.270 nan 0.000 0.429 20 Q N 0.363 120.115 119.800 -0.080 0.000 2.360 20 Q HA 0.090 4.415 4.340 -0.026 0.000 0.202 20 Q C -0.348 175.608 176.000 -0.073 0.000 0.915 20 Q CA 0.057 55.815 55.803 -0.076 0.000 0.943 20 Q CB 0.510 29.136 28.738 -0.186 0.000 1.064 20 Q HN 0.260 nan 8.270 nan 0.000 0.511 21 K N 1.133 121.490 120.400 -0.072 0.000 3.730 21 K HA -0.173 4.131 4.320 -0.026 0.000 0.276 21 K C -0.760 175.803 176.600 -0.061 0.000 0.904 21 K CA 0.236 56.491 56.287 -0.053 0.000 0.741 21 K CB -1.431 31.053 32.500 -0.026 0.000 1.542 21 K HN 0.285 nan 8.250 nan 0.000 0.446 22 I N 1.188 121.697 120.570 -0.102 0.000 2.312 22 I HA 0.067 4.222 4.170 -0.026 0.000 0.291 22 I C -1.135 174.968 176.117 -0.023 0.000 1.031 22 I CA -2.384 58.864 61.300 -0.088 0.000 1.293 22 I CB 1.149 39.028 38.000 -0.202 0.000 1.403 22 I HN 0.095 nan 8.210 nan 0.000 0.484 23 P HA -0.092 nan 4.420 nan 0.000 0.213 23 P C 0.424 177.803 177.300 0.131 0.000 1.170 23 P CA 0.725 63.823 63.100 -0.003 0.000 0.902 23 P CB 0.220 31.814 31.700 -0.177 0.000 0.789 24 G N -1.551 107.374 108.800 0.207 0.000 2.682 24 G HA2 0.674 4.619 3.960 -0.026 0.000 0.300 24 G HA3 0.674 4.619 3.960 -0.026 0.000 0.300 24 G C -1.794 173.363 174.900 0.429 0.000 1.391 24 G CA -0.372 44.919 45.100 0.318 0.000 0.990 24 G HN 0.081 nan 8.290 nan 0.000 0.501 25 M N 1.398 121.277 119.600 0.465 0.000 2.470 25 M HA 0.748 5.213 4.480 -0.026 0.000 0.285 25 M C -1.465 175.163 176.300 0.547 0.000 1.213 25 M CA -0.694 54.862 55.300 0.426 0.000 0.901 25 M CB 2.378 35.094 32.600 0.194 0.000 1.718 25 M HN 0.921 nan 8.290 nan 0.000 0.469 26 A N 3.016 126.008 122.820 0.287 0.000 2.393 26 A HA 0.864 5.169 4.320 -0.026 0.000 0.306 26 A C -1.767 176.012 177.584 0.324 0.000 1.050 26 A CA -0.600 51.614 52.037 0.296 0.000 0.724 26 A CB 1.760 20.814 19.000 0.090 0.000 1.248 26 A HN 0.635 nan 8.150 nan 0.000 0.424 27 V N 0.658 120.862 119.914 0.483 0.000 2.760 27 V HA 0.819 4.923 4.120 -0.026 0.000 0.309 27 V C 0.055 176.450 176.094 0.501 0.000 1.077 27 V CA -0.276 62.299 62.300 0.459 0.000 0.910 27 V CB 1.797 33.933 31.823 0.521 0.000 1.008 27 V HN 1.488 nan 8.190 nan 0.000 0.424 28 A N 3.492 126.533 122.820 0.369 0.000 2.371 28 A HA 0.931 5.236 4.320 -0.026 0.000 0.311 28 A C -1.179 176.538 177.584 0.222 0.000 1.068 28 A CA -0.616 51.589 52.037 0.280 0.000 0.744 28 A CB 1.919 21.052 19.000 0.221 0.000 1.239 28 A HN 0.740 nan 8.150 nan 0.000 0.435 29 V N 2.994 123.047 119.914 0.231 0.000 2.487 29 V HA 0.362 4.467 4.120 -0.026 0.000 0.298 29 V C -0.926 175.285 176.094 0.195 0.000 1.028 29 V CA -0.259 62.164 62.300 0.205 0.000 0.860 29 V CB 1.469 33.425 31.823 0.222 0.000 0.991 29 V HN 0.729 nan 8.190 nan 0.000 0.427 30 I N 5.339 125.977 120.570 0.114 0.000 2.287 30 I HA 0.295 4.450 4.170 -0.026 0.000 0.290 30 I C -0.628 175.579 176.117 0.149 0.000 1.069 30 I CA -0.117 61.230 61.300 0.080 0.000 1.237 30 I CB 0.444 38.422 38.000 -0.037 0.000 1.418 30 I HN 0.578 nan 8.210 nan 0.000 0.481 31 Y N 5.828 126.209 120.300 0.136 0.000 2.369 31 Y HA 0.328 4.862 4.550 -0.026 0.000 0.337 31 Y C 0.409 176.354 175.900 0.074 0.000 0.961 31 Y CA -0.576 57.581 58.100 0.095 0.000 1.186 31 Y CB 0.510 39.032 38.460 0.104 0.000 1.139 31 Y HN 0.617 nan 8.280 nan 0.000 0.494 32 Q N 4.268 123.951 119.800 -0.195 0.000 2.439 32 Q HA -0.253 4.071 4.340 -0.026 0.000 0.325 32 Q C 1.054 177.041 176.000 -0.022 0.000 1.372 32 Q CA 1.023 56.740 55.803 -0.143 0.000 0.909 32 Q CB -1.600 27.055 28.738 -0.138 0.000 1.167 32 Q HN 1.258 nan 8.270 nan 0.000 0.418 33 G N -0.189 108.585 108.800 -0.044 0.000 2.166 33 G HA2 -0.368 3.576 3.960 -0.026 0.000 0.260 33 G HA3 -0.368 3.576 3.960 -0.026 0.000 0.260 33 G C -0.136 174.743 174.900 -0.035 0.000 0.986 33 G CA 0.827 45.897 45.100 -0.049 0.000 0.683 33 G HN 0.489 nan 8.290 nan 0.000 0.527 34 K N 0.353 120.759 120.400 0.008 0.000 2.397 34 K HA 0.653 4.958 4.320 -0.026 0.000 0.253 34 K C -3.096 173.354 176.600 -0.249 0.000 0.932 34 K CA -2.391 53.828 56.287 -0.114 0.000 0.795 34 K CB 3.488 35.934 32.500 -0.091 0.000 1.159 34 K HN 0.083 nan 8.250 nan 0.000 0.424 35 P HA 0.192 nan 4.420 nan 0.000 0.288 35 P C -1.427 175.262 177.300 -1.017 0.000 1.267 35 P CA -0.438 62.323 63.100 -0.566 0.000 0.815 35 P CB 0.532 31.925 31.700 -0.512 0.000 0.989 36 Y N 1.403 121.423 120.300 -0.468 0.000 2.409 36 Y HA 0.446 4.981 4.550 -0.026 0.000 0.343 36 Y C 0.092 175.617 175.900 -0.626 0.000 0.973 36 Y CA -0.481 57.368 58.100 -0.419 0.000 1.064 36 Y CB 1.850 40.294 38.460 -0.027 0.000 1.207 36 Y HN 0.306 nan 8.280 nan 0.000 0.452 37 Y N 2.391 122.420 120.300 -0.450 0.000 2.446 37 Y HA 0.699 5.234 4.550 -0.025 0.000 0.338 37 Y C -0.964 174.224 175.900 -1.188 0.000 1.055 37 Y CA -1.190 56.611 58.100 -0.498 0.000 1.101 37 Y CB 1.577 39.880 38.460 -0.261 0.000 1.221 37 Y HN 0.396 nan 8.280 nan 0.000 0.460 38 F N -0.213 119.762 119.950 0.043 0.000 2.601 38 F HA 0.650 5.162 4.527 -0.026 0.000 0.309 38 F C -0.356 175.154 175.800 -0.484 0.000 1.089 38 F CA -0.851 56.938 58.000 -0.352 0.000 0.940 38 F CB 2.529 41.243 39.000 -0.476 0.000 1.273 38 F HN 0.213 nan 8.300 nan 0.000 0.450 39 T N 2.002 116.139 114.554 -0.695 0.000 2.993 39 T HA 0.436 4.771 4.350 -0.026 0.000 0.312 39 T C -1.724 172.707 174.700 -0.450 0.000 1.115 39 T CA -0.720 61.174 62.100 -0.344 0.000 1.027 39 T CB 1.238 70.043 68.868 -0.104 0.000 1.116 39 T HN 0.506 nan 8.240 nan 0.000 0.464 40 W N 1.312 122.686 121.300 0.125 0.000 3.031 40 W HA 0.514 5.158 4.660 -0.027 0.000 0.337 40 W C 0.828 177.362 176.519 0.024 0.000 1.187 40 W CA -0.624 56.765 57.345 0.073 0.000 1.166 40 W CB 1.358 30.869 29.460 0.085 0.000 1.437 40 W HN 1.125 nan 8.180 nan 0.000 0.551 41 G N 0.976 109.878 108.800 0.171 0.000 2.575 41 G HA2 -0.312 3.632 3.960 -0.026 0.000 0.267 41 G HA3 -0.312 3.632 3.960 -0.026 0.000 0.267 41 G C -1.581 173.144 174.900 -0.293 0.000 1.264 41 G CA -0.012 45.061 45.100 -0.045 0.000 0.935 41 G HN 0.503 nan 8.290 nan 0.000 0.568 42 Y N -0.047 120.334 120.300 0.136 0.000 2.409 42 Y HA 0.601 5.138 4.550 -0.022 0.000 0.339 42 Y C 1.296 177.291 175.900 0.157 0.000 1.033 42 Y CA 0.032 58.204 58.100 0.120 0.000 1.094 42 Y CB 2.046 40.541 38.460 0.057 0.000 1.210 42 Y HN 0.800 nan 8.280 nan 0.000 0.456 43 A N 0.866 123.868 122.820 0.304 0.000 2.081 43 A HA 0.044 4.349 4.320 -0.026 0.000 0.214 43 A C 0.156 177.943 177.584 0.339 0.000 1.158 43 A CA 1.091 53.268 52.037 0.233 0.000 0.724 43 A CB 0.151 19.226 19.000 0.126 0.000 0.826 43 A HN 0.658 nan 8.150 nan 0.000 0.463 44 D N -0.714 119.914 120.400 0.381 0.000 2.351 44 D HA 0.243 4.868 4.640 -0.026 0.000 0.235 44 D C 0.637 177.078 176.300 0.235 0.000 1.331 44 D CA -0.397 53.848 54.000 0.408 0.000 0.959 44 D CB 0.116 41.154 40.800 0.398 0.000 1.432 44 D HN 0.128 nan 8.370 nan 0.000 0.544 45 I N 1.732 122.377 120.570 0.125 0.000 2.145 45 I HA -0.329 3.826 4.170 -0.026 0.000 0.244 45 I C 2.514 178.530 176.117 -0.168 0.000 1.075 45 I CA 1.716 62.902 61.300 -0.189 0.000 1.332 45 I CB -0.219 37.613 38.000 -0.280 0.000 1.033 45 I HN 0.397 nan 8.210 nan 0.000 0.410 46 A N 0.760 123.548 122.820 -0.054 0.000 1.883 46 A HA -0.216 4.088 4.320 -0.026 0.000 0.217 46 A C 2.190 179.749 177.584 -0.041 0.000 1.186 46 A CA 1.745 53.742 52.037 -0.068 0.000 0.624 46 A CB -0.417 18.534 19.000 -0.082 0.000 0.822 46 A HN 0.401 nan 8.150 nan 0.000 0.444 47 K N -0.839 119.573 120.400 0.020 0.000 2.417 47 K HA 0.134 4.438 4.320 -0.026 0.000 0.196 47 K C -0.384 176.254 176.600 0.063 0.000 1.023 47 K CA 0.149 56.465 56.287 0.048 0.000 1.122 47 K CB 0.166 32.724 32.500 0.097 0.000 0.850 47 K HN 0.447 nan 8.250 nan 0.000 0.521 48 K N 1.347 121.759 120.400 0.019 0.000 3.012 48 K HA -0.187 4.118 4.320 -0.026 0.000 0.259 48 K C -0.677 176.108 176.600 0.308 0.000 0.989 48 K CA 0.585 56.918 56.287 0.076 0.000 0.728 48 K CB -1.018 31.511 32.500 0.048 0.000 1.260 48 K HN 0.156 nan 8.250 nan 0.000 0.480 49 Q N 0.350 120.325 119.800 0.292 0.000 2.286 49 Q HA 0.257 4.581 4.340 -0.026 0.000 0.257 49 Q C -2.005 174.176 176.000 0.301 0.000 0.941 49 Q CA -1.875 54.073 55.803 0.243 0.000 0.912 49 Q CB 0.809 29.660 28.738 0.188 0.000 1.192 49 Q HN 0.142 nan 8.270 nan 0.000 0.410 50 P HA 0.231 nan 4.420 nan 0.000 0.281 50 P C -0.399 176.936 177.300 0.059 0.000 1.281 50 P CA -0.603 62.493 63.100 -0.005 0.000 0.811 50 P CB 1.072 32.715 31.700 -0.095 0.000 1.154 51 V N 1.023 120.974 119.914 0.062 0.000 2.614 51 V HA 0.316 4.421 4.120 -0.026 0.000 0.291 51 V C 1.051 177.213 176.094 0.113 0.000 1.049 51 V CA 0.651 63.049 62.300 0.163 0.000 1.038 51 V CB 0.502 32.509 31.823 0.306 0.000 0.980 51 V HN 0.894 nan 8.190 nan 0.000 0.481 52 T N 1.295 115.920 114.554 0.119 0.000 2.804 52 T HA 0.354 4.688 4.350 -0.026 0.000 0.290 52 T C 0.382 175.108 174.700 0.043 0.000 1.099 52 T CA -0.745 61.381 62.100 0.045 0.000 1.011 52 T CB 1.659 70.530 68.868 0.006 0.000 1.291 52 T HN 0.395 nan 8.240 nan 0.000 0.523 53 Q N -0.452 119.308 119.800 -0.067 0.000 2.437 53 Q HA -0.022 4.303 4.340 -0.026 0.000 0.210 53 Q C 1.426 177.350 176.000 -0.126 0.000 0.972 53 Q CA 0.969 56.672 55.803 -0.166 0.000 0.903 53 Q CB -0.093 28.411 28.738 -0.390 0.000 0.967 53 Q HN 0.479 nan 8.270 nan 0.000 0.486 54 Q N -0.687 119.071 119.800 -0.070 0.000 2.384 54 Q HA 0.085 4.409 4.340 -0.026 0.000 0.207 54 Q C 0.016 176.037 176.000 0.035 0.000 0.904 54 Q CA 0.370 56.135 55.803 -0.063 0.000 0.933 54 Q CB 0.730 29.424 28.738 -0.073 0.000 1.077 54 Q HN 0.121 nan 8.270 nan 0.000 0.522 55 T N 0.896 115.507 114.554 0.096 0.000 2.940 55 T HA 0.181 4.516 4.350 -0.026 0.000 0.309 55 T C 0.028 174.809 174.700 0.136 0.000 1.056 55 T CA 0.109 62.267 62.100 0.097 0.000 1.137 55 T CB 0.347 69.270 68.868 0.092 0.000 0.976 55 T HN 0.121 nan 8.240 nan 0.000 0.547 56 L N 3.367 124.618 121.223 0.046 0.000 2.289 56 L HA 0.532 4.857 4.340 -0.026 0.000 0.285 56 L C -0.701 176.157 176.870 -0.020 0.000 1.049 56 L CA -0.599 54.289 54.840 0.080 0.000 0.804 56 L CB 0.667 42.734 42.059 0.013 0.000 1.195 56 L HN 0.553 nan 8.230 nan 0.000 0.428 57 F N 0.847 120.841 119.950 0.073 0.000 2.522 57 F HA 0.351 4.864 4.527 -0.024 0.000 0.324 57 F C 0.390 176.004 175.800 -0.310 0.000 1.077 57 F CA -0.796 57.203 58.000 -0.003 0.000 0.944 57 F CB 1.638 40.764 39.000 0.209 0.000 1.175 57 F HN 0.379 nan 8.300 nan 0.000 0.468 58 E N 3.228 122.988 120.200 -0.733 0.000 2.223 58 E HA 0.169 4.504 4.350 -0.026 0.000 0.282 58 E C 0.515 177.093 176.600 -0.038 0.000 1.046 58 E CA -0.093 56.047 56.400 -0.434 0.000 0.857 58 E CB 1.015 30.344 29.700 -0.619 0.000 1.055 58 E HN 0.644 nan 8.360 nan 0.000 0.409 59 L N 2.728 123.982 121.223 0.051 0.000 2.240 59 L HA 0.020 4.345 4.340 -0.026 0.000 0.211 59 L C 1.456 178.430 176.870 0.174 0.000 1.106 59 L CA 0.747 55.674 54.840 0.145 0.000 0.793 59 L CB -0.778 41.370 42.059 0.148 0.000 0.927 59 L HN 0.932 nan 8.230 nan 0.000 0.446 60 G N 0.190 109.092 108.800 0.171 0.000 2.556 60 G HA2 -0.385 3.560 3.960 -0.026 0.000 0.283 60 G HA3 -0.385 3.560 3.960 -0.026 0.000 0.283 60 G C 0.839 175.872 174.900 0.223 0.000 1.177 60 G CA 0.338 45.568 45.100 0.216 0.000 0.978 60 G HN 0.174 nan 8.290 nan 0.000 0.554 61 S N -0.121 115.693 115.700 0.190 0.000 2.474 61 S HA 0.029 4.484 4.470 -0.026 0.000 0.235 61 S C 2.404 177.093 174.600 0.147 0.000 0.997 61 S CA 1.426 59.730 58.200 0.174 0.000 0.949 61 S CB -0.149 63.131 63.200 0.134 0.000 0.766 61 S HN 0.784 nan 8.310 nan 0.000 0.517 62 V N 1.743 121.743 119.914 0.143 0.000 2.867 62 V HA -0.130 3.974 4.120 -0.026 0.000 0.260 62 V C 2.067 178.241 176.094 0.134 0.000 1.099 62 V CA 1.409 63.772 62.300 0.104 0.000 1.122 62 V CB -0.795 31.120 31.823 0.153 0.000 0.708 62 V HN 0.447 nan 8.190 nan 0.000 0.490 63 S N -0.160 115.658 115.700 0.198 0.000 2.442 63 S HA -0.192 4.262 4.470 -0.026 0.000 0.236 63 S C 1.845 176.590 174.600 0.243 0.000 1.007 63 S CA 1.099 59.461 58.200 0.271 0.000 0.965 63 S CB -0.243 63.068 63.200 0.185 0.000 0.773 63 S HN 0.658 nan 8.310 nan 0.000 0.504 64 K N 1.124 121.615 120.400 0.151 0.000 2.362 64 K HA -0.058 4.246 4.320 -0.026 0.000 0.200 64 K C 2.288 178.890 176.600 0.003 0.000 1.046 64 K CA 1.443 57.805 56.287 0.124 0.000 0.952 64 K CB -0.379 32.212 32.500 0.152 0.000 0.753 64 K HN 0.584 nan 8.250 nan 0.000 0.466 65 T N -1.468 112.982 114.554 -0.173 0.000 2.904 65 T HA -0.060 4.274 4.350 -0.026 0.000 0.267 65 T C 1.674 176.329 174.700 -0.075 0.000 1.059 65 T CA 0.658 62.465 62.100 -0.489 0.000 1.137 65 T CB -0.265 67.909 68.868 -1.158 0.000 0.879 65 T HN -0.002 nan 8.240 nan 0.000 0.467 66 F N 2.235 122.238 119.950 0.088 0.000 2.163 66 F HA 0.089 4.601 4.527 -0.025 0.000 0.297 66 F C 2.957 178.797 175.800 0.067 0.000 1.094 66 F CA 1.191 59.193 58.000 0.004 0.000 1.290 66 F CB -1.057 37.826 39.000 -0.194 0.000 1.017 66 F HN 0.129 nan 8.300 nan 0.000 0.483 67 T N -0.540 114.200 114.554 0.310 0.000 2.746 67 T HA -0.119 4.216 4.350 -0.026 0.000 0.267 67 T C 2.378 177.258 174.700 0.300 0.000 1.039 67 T CA 1.353 63.661 62.100 0.347 0.000 1.142 67 T CB -1.058 68.039 68.868 0.382 0.000 0.866 67 T HN 0.416 nan 8.240 nan 0.000 0.444 68 G N 1.350 110.282 108.800 0.220 0.000 2.480 68 G HA2 -0.212 3.733 3.960 -0.026 0.000 0.216 68 G HA3 -0.212 3.733 3.960 -0.026 0.000 0.216 68 G C 1.708 176.750 174.900 0.238 0.000 1.200 68 G CA 1.060 46.277 45.100 0.194 0.000 0.782 68 G HN 0.426 nan 8.290 nan 0.000 0.554 69 V N 0.766 120.831 119.914 0.251 0.000 2.343 69 V HA -0.148 3.957 4.120 -0.026 0.000 0.247 69 V C 2.719 178.924 176.094 0.185 0.000 1.051 69 V CA 1.723 64.184 62.300 0.269 0.000 1.036 69 V CB -0.503 31.584 31.823 0.439 0.000 0.654 69 V HN 0.351 nan 8.190 nan 0.000 0.451 70 L N 1.285 122.587 121.223 0.131 0.000 2.083 70 L HA -0.033 4.291 4.340 -0.026 0.000 0.209 70 L C 2.292 179.168 176.870 0.011 0.000 1.083 70 L CA 2.418 57.257 54.840 -0.003 0.000 0.752 70 L CB -1.221 40.737 42.059 -0.167 0.000 0.899 70 L HN 0.264 nan 8.230 nan 0.000 0.433 71 G N -1.150 107.716 108.800 0.109 0.000 2.402 71 G HA2 -0.181 3.764 3.960 -0.026 0.000 0.216 71 G HA3 -0.181 3.764 3.960 -0.026 0.000 0.216 71 G C 1.519 176.513 174.900 0.155 0.000 1.162 71 G CA 0.489 45.657 45.100 0.113 0.000 0.777 71 G HN 0.580 nan 8.290 nan 0.000 0.539 72 G N 0.509 109.422 108.800 0.188 0.000 2.432 72 G HA2 -0.200 3.745 3.960 -0.026 0.000 0.219 72 G HA3 -0.200 3.745 3.960 -0.026 0.000 0.219 72 G C 1.433 176.390 174.900 0.094 0.000 1.135 72 G CA 1.344 46.535 45.100 0.152 0.000 0.767 72 G HN 0.498 nan 8.290 nan 0.000 0.550 73 D N 0.520 120.961 120.400 0.069 0.000 2.144 73 D HA 0.076 4.700 4.640 -0.026 0.000 0.200 73 D C 2.651 178.952 176.300 0.001 0.000 0.978 73 D CA 1.281 55.299 54.000 0.030 0.000 0.833 73 D CB -0.247 40.559 40.800 0.011 0.000 0.961 73 D HN 0.217 nan 8.370 nan 0.000 0.470 74 A N -0.037 122.770 122.820 -0.022 0.000 1.969 74 A HA -0.069 4.235 4.320 -0.026 0.000 0.218 74 A C 2.297 179.868 177.584 -0.023 0.000 1.169 74 A CA 0.931 52.936 52.037 -0.054 0.000 0.635 74 A CB -0.682 18.244 19.000 -0.124 0.000 0.810 74 A HN 0.372 nan 8.150 nan 0.000 0.445 75 I N -0.291 120.288 120.570 0.014 0.000 2.202 75 I HA -0.248 3.907 4.170 -0.026 0.000 0.242 75 I C 2.982 179.121 176.117 0.038 0.000 1.091 75 I CA 1.044 62.369 61.300 0.041 0.000 1.368 75 I CB -0.375 37.674 38.000 0.082 0.000 1.058 75 I HN 0.329 nan 8.210 nan 0.000 0.410 76 A N 0.877 123.719 122.820 0.038 0.000 1.940 76 A HA -0.220 4.085 4.320 -0.026 0.000 0.219 76 A C 2.316 179.910 177.584 0.018 0.000 1.176 76 A CA 1.623 53.678 52.037 0.030 0.000 0.631 76 A CB -0.644 18.374 19.000 0.030 0.000 0.814 76 A HN 0.348 nan 8.150 nan 0.000 0.446 77 R N -1.427 119.078 120.500 0.008 0.000 2.316 77 R HA 0.123 4.447 4.340 -0.026 0.000 0.202 77 R C 1.380 177.684 176.300 0.007 0.000 1.029 77 R CA 0.562 56.662 56.100 -0.000 0.000 1.018 77 R CB -0.280 30.010 30.300 -0.016 0.000 0.888 77 R HN 0.747 nan 8.270 nan 0.000 0.471 78 G N 0.940 109.750 108.800 0.016 0.000 2.148 78 G HA2 -0.323 3.621 3.960 -0.026 0.000 0.254 78 G HA3 -0.323 3.621 3.960 -0.026 0.000 0.254 78 G C 0.521 175.440 174.900 0.033 0.000 0.981 78 G CA 0.590 45.707 45.100 0.028 0.000 0.670 78 G HN 0.473 nan 8.290 nan 0.000 0.528 79 E N -0.564 119.645 120.200 0.015 0.000 2.299 79 E HA 0.276 4.611 4.350 -0.026 0.000 0.193 79 E C 1.454 178.077 176.600 0.039 0.000 0.998 79 E CA 1.087 57.497 56.400 0.017 0.000 0.851 79 E CB 0.195 29.880 29.700 -0.026 0.000 0.795 79 E HN 0.913 nan 8.360 nan 0.000 0.492 80 I N -3.125 117.449 120.570 0.006 0.000 3.195 80 I HA 0.504 4.659 4.170 -0.026 0.000 0.313 80 I C -1.401 174.760 176.117 0.075 0.000 1.237 80 I CA -1.284 60.014 61.300 -0.002 0.000 0.963 80 I CB 2.277 40.082 38.000 -0.326 0.000 1.278 80 I HN -0.368 nan 8.210 nan 0.000 0.460 81 K N 1.882 122.368 120.400 0.144 0.000 2.426 81 K HA 0.529 4.833 4.320 -0.026 0.000 0.251 81 K C -0.062 176.628 176.600 0.151 0.000 0.941 81 K CA -0.774 55.594 56.287 0.134 0.000 0.808 81 K CB 2.891 35.472 32.500 0.135 0.000 1.265 81 K HN 0.607 nan 8.250 nan 0.000 0.432 82 L N 0.932 122.229 121.223 0.124 0.000 2.395 82 L HA -0.098 4.226 4.340 -0.026 0.000 0.218 82 L C 1.854 178.773 176.870 0.083 0.000 1.130 82 L CA 1.054 55.955 54.840 0.103 0.000 0.826 82 L CB -0.093 41.986 42.059 0.033 0.000 0.941 82 L HN 0.685 nan 8.230 nan 0.000 0.451 83 S N -2.721 113.035 115.700 0.092 0.000 2.593 83 S HA 0.026 4.481 4.470 -0.026 0.000 0.217 83 S C 0.454 175.121 174.600 0.111 0.000 0.966 83 S CA -0.369 57.878 58.200 0.079 0.000 0.914 83 S CB -0.308 62.933 63.200 0.069 0.000 0.776 83 S HN 0.171 nan 8.310 nan 0.000 0.523 84 D N 4.214 124.711 120.400 0.161 0.000 2.304 84 D HA 0.355 4.979 4.640 -0.026 0.000 0.250 84 D C -2.341 174.091 176.300 0.219 0.000 1.107 84 D CA -1.686 52.431 54.000 0.195 0.000 0.885 84 D CB 0.988 41.974 40.800 0.311 0.000 1.192 84 D HN 0.202 nan 8.370 nan 0.000 0.436 85 P HA 0.024 nan 4.420 nan 0.000 0.272 85 P C 0.502 177.955 177.300 0.256 0.000 1.223 85 P CA -0.224 63.007 63.100 0.218 0.000 0.784 85 P CB 0.702 32.503 31.700 0.168 0.000 0.923 86 T N 0.668 115.416 114.554 0.325 0.000 2.929 86 T HA -0.089 4.246 4.350 -0.026 0.000 0.271 86 T C 1.488 176.314 174.700 0.211 0.000 1.085 86 T CA 1.904 64.196 62.100 0.319 0.000 1.125 86 T CB -0.816 68.269 68.868 0.362 0.000 0.874 86 T HN 0.541 nan 8.240 nan 0.000 0.494 87 T N 1.320 115.964 114.554 0.151 0.000 2.962 87 T HA 0.007 4.341 4.350 -0.026 0.000 0.270 87 T C 1.790 176.491 174.700 0.000 0.000 1.088 87 T CA 0.630 62.768 62.100 0.063 0.000 1.127 87 T CB -0.012 68.892 68.868 0.061 0.000 0.883 87 T HN 0.373 nan 8.240 nan 0.000 0.493 88 K N 0.413 120.763 120.400 -0.084 0.000 2.097 88 K HA -0.095 4.209 4.320 -0.026 0.000 0.206 88 K C 1.148 177.450 176.600 -0.497 0.000 1.049 88 K CA 1.294 57.377 56.287 -0.340 0.000 0.933 88 K CB -0.107 32.065 32.500 -0.546 0.000 0.717 88 K HN 0.441 nan 8.250 nan 0.000 0.442 89 Y N -2.561 117.777 120.300 0.063 0.000 2.457 89 Y HA 0.068 4.603 4.550 -0.026 0.000 0.263 89 Y C 0.111 176.062 175.900 0.084 0.000 1.164 89 Y CA -0.335 57.782 58.100 0.029 0.000 1.274 89 Y CB 0.520 38.961 38.460 -0.032 0.000 1.097 89 Y HN 0.127 nan 8.280 nan 0.000 0.523 90 W N 1.702 122.976 121.300 -0.043 0.000 1.982 90 W HA 0.377 5.022 4.660 -0.026 0.000 0.299 90 W C -2.616 173.839 176.519 -0.106 0.000 1.011 90 W CA -3.422 53.870 57.345 -0.090 0.000 1.324 90 W CB 0.975 30.337 29.460 -0.163 0.000 1.372 90 W HN -0.114 nan 8.180 nan 0.000 0.323 91 P HA -0.175 nan 4.420 nan 0.000 0.221 91 P C 1.018 178.274 177.300 -0.073 0.000 1.145 91 P CA 1.735 64.840 63.100 0.007 0.000 0.795 91 P CB 0.522 32.235 31.700 0.021 0.000 0.775 92 E N -1.098 119.024 120.200 -0.131 0.000 2.511 92 E HA -0.001 4.334 4.350 -0.026 0.000 0.196 92 E C 0.474 176.821 176.600 -0.422 0.000 1.066 92 E CA 0.162 56.423 56.400 -0.232 0.000 0.871 92 E CB -0.764 28.814 29.700 -0.203 0.000 0.863 92 E HN 0.135 nan 8.360 nan 0.000 0.520 93 L N 1.192 122.098 121.223 -0.528 0.000 2.391 93 L HA 0.119 4.444 4.340 -0.026 0.000 0.249 93 L C 0.783 177.499 176.870 -0.258 0.000 1.308 93 L CA 0.544 55.015 54.840 -0.615 0.000 1.209 93 L CB -0.345 41.212 42.059 -0.836 0.000 1.401 93 L HN -0.059 nan 8.230 nan 0.000 0.416 94 T N 1.156 115.613 114.554 -0.163 0.000 2.942 94 T HA 0.114 4.448 4.350 -0.026 0.000 0.265 94 T C 1.091 175.822 174.700 0.052 0.000 1.062 94 T CA 0.652 62.729 62.100 -0.038 0.000 1.139 94 T CB -0.032 68.807 68.868 -0.048 0.000 0.883 94 T HN 0.648 nan 8.240 nan 0.000 0.468 95 A N 1.793 124.673 122.820 0.101 0.000 2.603 95 A HA -0.016 4.288 4.320 -0.026 0.000 0.235 95 A C 1.366 179.071 177.584 0.202 0.000 1.035 95 A CA 0.308 52.447 52.037 0.170 0.000 0.755 95 A CB 0.171 19.334 19.000 0.272 0.000 0.954 95 A HN 0.298 nan 8.150 nan 0.000 0.511 96 K N 0.825 121.286 120.400 0.102 0.000 2.442 96 K HA -0.116 4.189 4.320 -0.026 0.000 0.198 96 K C 1.758 178.388 176.600 0.050 0.000 1.042 96 K CA 1.167 57.500 56.287 0.076 0.000 0.958 96 K CB 0.128 32.645 32.500 0.028 0.000 0.766 96 K HN 0.939 nan 8.250 nan 0.000 0.474 97 Q N -0.947 118.852 119.800 -0.002 0.000 2.482 97 Q HA -0.128 4.196 4.340 -0.026 0.000 0.209 97 Q C 0.933 176.813 176.000 -0.201 0.000 0.961 97 Q CA 0.761 56.467 55.803 -0.162 0.000 0.945 97 Q CB -0.242 28.284 28.738 -0.353 0.000 1.012 97 Q HN 0.359 nan 8.270 nan 0.000 0.515 98 W N 1.466 122.823 121.300 0.095 0.000 2.863 98 W HA 0.194 4.838 4.660 -0.026 0.000 0.258 98 W C 1.897 178.488 176.519 0.120 0.000 1.298 98 W CA -0.219 57.209 57.345 0.138 0.000 1.451 98 W CB -0.014 29.515 29.460 0.114 0.000 1.107 98 W HN 0.159 nan 8.180 nan 0.000 0.641 99 N N 0.378 119.224 118.700 0.244 0.000 2.100 99 N HA -0.195 4.529 4.740 -0.026 0.000 0.199 99 N C 1.554 177.176 175.510 0.187 0.000 1.017 99 N CA 2.305 55.463 53.050 0.180 0.000 0.890 99 N CB -0.957 37.597 38.487 0.110 0.000 1.080 99 N HN 0.205 nan 8.380 nan 0.000 0.525 100 G N 0.137 109.033 108.800 0.159 0.000 3.518 100 G HA2 0.356 4.301 3.960 -0.026 0.000 0.273 100 G HA3 0.356 4.301 3.960 -0.026 0.000 0.273 100 G C 0.229 175.296 174.900 0.277 0.000 1.199 100 G CA -0.314 44.903 45.100 0.194 0.000 0.899 100 G HN 0.192 nan 8.290 nan 0.000 0.533 101 I N 2.571 123.330 120.570 0.315 0.000 2.312 101 I HA 0.243 4.398 4.170 -0.026 0.000 0.290 101 I C 0.713 177.149 176.117 0.531 0.000 1.008 101 I CA -0.473 61.091 61.300 0.440 0.000 1.226 101 I CB 1.436 39.618 38.000 0.304 0.000 1.371 101 I HN 0.107 nan 8.210 nan 0.000 0.468 102 T N 2.929 117.841 114.554 0.597 0.000 2.923 102 T HA 0.454 4.789 4.350 -0.026 0.000 0.281 102 T C 1.218 176.078 174.700 0.267 0.000 0.995 102 T CA -0.860 61.416 62.100 0.293 0.000 0.985 102 T CB 1.543 70.450 68.868 0.064 0.000 1.114 102 T HN 0.406 nan 8.240 nan 0.000 0.548 103 L N 0.198 121.567 121.223 0.243 0.000 2.131 103 L HA -0.023 4.302 4.340 -0.026 0.000 0.210 103 L C 2.483 179.405 176.870 0.086 0.000 1.092 103 L CA 0.765 55.779 54.840 0.289 0.000 0.759 103 L CB -0.685 41.581 42.059 0.346 0.000 0.903 103 L HN 0.561 nan 8.230 nan 0.000 0.435 104 L N -0.682 120.520 121.223 -0.034 0.000 2.083 104 L HA -0.224 4.101 4.340 -0.026 0.000 0.209 104 L C 2.662 179.488 176.870 -0.073 0.000 1.083 104 L CA 1.870 56.607 54.840 -0.170 0.000 0.752 104 L CB -0.832 41.131 42.059 -0.161 0.000 0.899 104 L HN 0.248 nan 8.230 nan 0.000 0.433 105 H N -0.470 118.674 119.070 0.124 0.000 2.321 105 H HA -0.098 4.442 4.556 -0.026 0.000 0.300 105 H C 2.378 177.727 175.328 0.035 0.000 1.087 105 H CA 1.938 58.051 56.048 0.108 0.000 1.319 105 H CB -0.392 29.461 29.762 0.152 0.000 1.379 105 H HN 0.338 nan 8.280 nan 0.000 0.501 106 L N 0.061 121.403 121.223 0.198 0.000 1.994 106 L HA -0.143 4.182 4.340 -0.026 0.000 0.208 106 L C 2.845 179.678 176.870 -0.063 0.000 1.071 106 L CA 1.113 56.045 54.840 0.152 0.000 0.745 106 L CB -0.652 41.571 42.059 0.272 0.000 0.892 106 L HN 0.215 nan 8.230 nan 0.000 0.431 107 A N -0.191 122.393 122.820 -0.393 0.000 2.019 107 A HA -0.177 4.128 4.320 -0.026 0.000 0.219 107 A C 2.085 179.273 177.584 -0.661 0.000 1.164 107 A CA 2.134 53.673 52.037 -0.830 0.000 0.644 107 A CB -0.715 17.326 19.000 -1.597 0.000 0.805 107 A HN 0.552 nan 8.150 nan 0.000 0.449 108 T N -6.301 107.982 114.554 -0.452 0.000 3.134 108 T HA 0.318 4.653 4.350 -0.026 0.000 0.260 108 T C 0.322 174.812 174.700 -0.350 0.000 1.027 108 T CA 0.283 62.127 62.100 -0.426 0.000 0.913 108 T CB -0.777 68.098 68.868 0.012 0.000 1.046 108 T HN 0.702 nan 8.240 nan 0.000 0.553 109 Y N 1.007 121.301 120.300 -0.010 0.000 4.272 109 Y HA -0.274 4.261 4.550 -0.025 0.000 0.232 109 Y C 1.043 176.911 175.900 -0.054 0.000 1.149 109 Y CA 0.465 58.565 58.100 -0.001 0.000 1.961 109 Y CB -2.911 35.558 38.460 0.014 0.000 1.611 109 Y HN 0.588 nan 8.280 nan 0.000 0.682 110 T N -4.135 110.420 114.554 0.000 0.000 3.266 110 T HA 0.684 5.018 4.350 -0.026 0.000 0.278 110 T C 1.192 175.856 174.700 -0.060 0.000 1.010 110 T CA 0.114 62.123 62.100 -0.151 0.000 0.909 110 T CB 0.883 69.380 68.868 -0.618 0.000 1.122 110 T HN 0.458 nan 8.240 nan 0.000 0.536 111 A N 1.213 124.067 122.820 0.057 0.000 2.119 111 A HA 0.613 4.918 4.320 -0.026 0.000 0.216 111 A C 1.798 179.457 177.584 0.126 0.000 1.152 111 A CA 0.526 52.576 52.037 0.023 0.000 0.708 111 A CB -0.661 18.374 19.000 0.058 0.000 0.805 111 A HN 1.507 nan 8.150 nan 0.000 0.460 112 G N -2.770 106.197 108.800 0.278 0.000 2.330 112 G HA2 0.422 4.367 3.960 -0.026 0.000 0.125 112 G HA3 0.422 4.367 3.960 -0.026 0.000 0.125 112 G C 0.948 176.085 174.900 0.394 0.000 1.060 112 G CA 0.320 45.671 45.100 0.418 0.000 0.743 112 G HN 1.941 nan 8.290 nan 0.000 0.480 113 G N -0.924 108.132 108.800 0.427 0.000 2.140 113 G HA2 -0.132 3.813 3.960 -0.026 0.000 0.211 113 G HA3 -0.132 3.813 3.960 -0.026 0.000 0.211 113 G C 0.489 175.596 174.900 0.344 0.000 1.013 113 G CA 0.057 45.237 45.100 0.133 0.000 0.705 113 G HN 1.308 nan 8.290 nan 0.000 0.508 114 L N 2.135 123.448 121.223 0.150 0.000 2.499 114 L HA 0.209 4.534 4.340 -0.026 0.000 0.273 114 L C -0.791 176.078 176.870 -0.002 0.000 1.195 114 L CA -1.262 53.395 54.840 -0.304 0.000 0.882 114 L CB 0.409 42.244 42.059 -0.374 0.000 1.133 114 L HN 0.091 nan 8.230 nan 0.000 0.483 115 P HA -0.128 nan 4.420 nan 0.000 0.266 115 P C 0.524 177.888 177.300 0.107 0.000 1.193 115 P CA -0.147 63.025 63.100 0.121 0.000 0.770 115 P CB 0.851 32.675 31.700 0.205 0.000 0.836 116 L N 3.000 124.269 121.223 0.077 0.000 2.131 116 L HA -0.002 4.322 4.340 -0.026 0.000 0.210 116 L C 0.577 177.475 176.870 0.048 0.000 1.092 116 L CA 1.772 56.640 54.840 0.046 0.000 0.759 116 L CB -0.232 41.838 42.059 0.018 0.000 0.903 116 L HN 0.289 nan 8.230 nan 0.000 0.435 117 L N -0.785 120.465 121.223 0.046 0.000 2.401 117 L HA 0.409 4.734 4.340 -0.026 0.000 0.266 117 L C -0.742 176.118 176.870 -0.017 0.000 0.991 117 L CA -1.103 53.746 54.840 0.015 0.000 0.818 117 L CB 2.136 44.180 42.059 -0.024 0.000 1.321 117 L HN -0.446 nan 8.230 nan 0.000 0.413 118 V N 2.481 122.346 119.914 -0.082 0.000 2.614 118 V HA 0.177 4.282 4.120 -0.026 0.000 0.291 118 V C -1.963 173.951 176.094 -0.300 0.000 1.049 118 V CA -1.270 60.819 62.300 -0.353 0.000 1.038 118 V CB 0.780 32.416 31.823 -0.312 0.000 0.980 118 V HN 0.609 nan 8.190 nan 0.000 0.481 119 P HA 0.036 nan 4.420 nan 0.000 0.265 119 P C 0.586 177.795 177.300 -0.151 0.000 1.193 119 P CA 0.039 63.017 63.100 -0.203 0.000 0.765 119 P CB 0.441 32.039 31.700 -0.170 0.000 0.823 120 D N 1.841 122.196 120.400 -0.075 0.000 2.265 120 D HA -0.148 4.477 4.640 -0.026 0.000 0.208 120 D C 0.834 177.111 176.300 -0.038 0.000 0.977 120 D CA 1.273 55.247 54.000 -0.043 0.000 0.871 120 D CB 0.160 40.949 40.800 -0.019 0.000 0.925 120 D HN 0.436 nan 8.370 nan 0.000 0.485 121 E N -0.654 119.522 120.200 -0.040 0.000 2.502 121 E HA 0.051 4.385 4.350 -0.026 0.000 0.194 121 E C -0.019 176.563 176.600 -0.030 0.000 1.062 121 E CA -0.074 56.313 56.400 -0.022 0.000 0.867 121 E CB 0.601 30.297 29.700 -0.005 0.000 0.888 121 E HN -0.027 nan 8.360 nan 0.000 0.510 122 V N 1.749 121.620 119.914 -0.073 0.000 2.339 122 V HA 0.141 4.245 4.120 -0.026 0.000 0.261 122 V C 0.669 176.736 176.094 -0.044 0.000 1.058 122 V CA 0.117 62.371 62.300 -0.076 0.000 0.897 122 V CB 0.961 32.660 31.823 -0.207 0.000 1.052 122 V HN 0.117 nan 8.190 nan 0.000 0.480 123 K N 2.509 122.903 120.400 -0.009 0.000 2.501 123 K HA 0.290 4.595 4.320 -0.026 0.000 0.204 123 K C 0.243 176.850 176.600 0.012 0.000 1.067 123 K CA 0.020 56.306 56.287 -0.001 0.000 1.060 123 K CB 1.208 33.710 32.500 0.003 0.000 0.873 123 K HN 0.610 nan 8.250 nan 0.000 0.540 124 S N -1.370 114.345 115.700 0.025 0.000 2.579 124 S HA 0.250 4.704 4.470 -0.026 0.000 0.272 124 S C 0.662 175.302 174.600 0.066 0.000 1.141 124 S CA -0.600 57.623 58.200 0.038 0.000 0.843 124 S CB 1.782 65.006 63.200 0.040 0.000 1.122 124 S HN 0.013 nan 8.310 nan 0.000 0.468 125 S N 2.061 117.801 115.700 0.067 0.000 2.372 125 S HA -0.118 4.337 4.470 -0.026 0.000 0.227 125 S C 1.887 176.587 174.600 0.166 0.000 1.044 125 S CA 2.204 60.468 58.200 0.105 0.000 1.050 125 S CB -0.623 62.626 63.200 0.081 0.000 0.901 125 S HN 0.731 nan 8.310 nan 0.000 0.447 126 S N 1.188 116.962 115.700 0.124 0.000 2.402 126 S HA -0.083 4.372 4.470 -0.026 0.000 0.229 126 S C 1.446 176.124 174.600 0.130 0.000 1.021 126 S CA 0.976 59.250 58.200 0.122 0.000 0.974 126 S CB -0.380 62.869 63.200 0.081 0.000 0.800 126 S HN 0.436 nan 8.310 nan 0.000 0.484 127 D N 1.213 121.682 120.400 0.115 0.000 2.144 127 D HA -0.006 4.619 4.640 -0.026 0.000 0.200 127 D C 1.792 178.194 176.300 0.171 0.000 0.978 127 D CA 0.482 54.548 54.000 0.110 0.000 0.833 127 D CB -0.325 40.512 40.800 0.062 0.000 0.961 127 D HN 0.182 nan 8.370 nan 0.000 0.470 128 L N 0.332 121.684 121.223 0.215 0.000 2.141 128 L HA -0.053 4.272 4.340 -0.026 0.000 0.209 128 L C 2.019 179.225 176.870 0.559 0.000 1.094 128 L CA 0.950 56.009 54.840 0.365 0.000 0.763 128 L CB -0.416 41.854 42.059 0.352 0.000 0.908 128 L HN 0.013 nan 8.230 nan 0.000 0.437 129 L N -0.635 120.837 121.223 0.414 0.000 2.027 129 L HA -0.167 4.158 4.340 -0.026 0.000 0.206 129 L C 2.662 179.595 176.870 0.105 0.000 1.074 129 L CA 1.660 56.616 54.840 0.193 0.000 0.745 129 L CB -0.514 41.603 42.059 0.097 0.000 0.898 129 L HN 0.158 nan 8.230 nan 0.000 0.433 130 R N -1.496 119.088 120.500 0.140 0.000 2.081 130 R HA -0.208 4.116 4.340 -0.026 0.000 0.235 130 R C 2.245 178.646 176.300 0.168 0.000 1.131 130 R CA 1.860 58.031 56.100 0.118 0.000 0.960 130 R CB -0.734 29.632 30.300 0.109 0.000 0.856 130 R HN 0.417 nan 8.270 nan 0.000 0.436 131 F N 0.403 120.382 119.950 0.047 0.000 2.069 131 F HA -0.276 4.236 4.527 -0.024 0.000 0.298 131 F C 1.654 177.467 175.800 0.020 0.000 1.113 131 F CA 1.534 59.522 58.000 -0.020 0.000 1.214 131 F CB -0.461 38.455 39.000 -0.141 0.000 0.978 131 F HN -0.047 nan 8.300 nan 0.000 0.474 132 Y N 0.236 120.596 120.300 0.099 0.000 2.373 132 Y HA -0.139 4.396 4.550 -0.025 0.000 0.293 132 Y C 2.599 178.654 175.900 0.259 0.000 1.129 132 Y CA 1.282 59.440 58.100 0.096 0.000 1.226 132 Y CB -0.731 37.779 38.460 0.084 0.000 1.000 132 Y HN 0.153 nan 8.280 nan 0.000 0.549 133 Q N 0.169 120.089 119.800 0.200 0.000 2.079 133 Q HA -0.125 4.200 4.340 -0.026 0.000 0.200 133 Q C 1.133 177.252 176.000 0.198 0.000 0.974 133 Q CA 1.407 57.312 55.803 0.169 0.000 0.840 133 Q CB -0.464 28.286 28.738 0.019 0.000 0.898 133 Q HN 0.642 nan 8.270 nan 0.000 0.430 134 N N -0.809 117.966 118.700 0.123 0.000 2.398 134 N HA -0.031 4.694 4.740 -0.026 0.000 0.188 134 N C -0.189 175.345 175.510 0.040 0.000 1.122 134 N CA -0.441 52.647 53.050 0.064 0.000 0.866 134 N CB 0.155 38.670 38.487 0.047 0.000 0.970 134 N HN 0.147 nan 8.380 nan 0.000 0.462 135 W N 2.505 123.715 121.300 -0.151 0.000 2.190 135 W HA 0.118 4.762 4.660 -0.026 0.000 0.330 135 W C -0.559 175.851 176.519 -0.182 0.000 1.299 135 W CA -0.168 57.033 57.345 -0.240 0.000 1.215 135 W CB 0.627 29.897 29.460 -0.317 0.000 1.147 135 W HN -0.073 nan 8.180 nan 0.000 0.563 136 Q N 7.199 126.435 119.800 -0.939 0.000 2.357 136 Q HA 0.282 4.607 4.340 -0.026 0.000 0.266 136 Q C -2.172 172.997 176.000 -1.385 0.000 1.021 136 Q CA -2.183 53.043 55.803 -0.962 0.000 0.784 136 Q CB 1.086 29.527 28.738 -0.495 0.000 1.243 136 Q HN 0.321 nan 8.270 nan 0.000 0.465 137 P HA -0.017 nan 4.420 nan 0.000 0.261 137 P C 0.103 176.965 177.300 -0.730 0.000 1.183 137 P CA 0.297 62.655 63.100 -1.237 0.000 0.761 137 P CB 0.748 31.925 31.700 -0.870 0.000 0.785 138 A N 3.515 125.890 122.820 -0.742 0.000 2.072 138 A HA 0.058 4.362 4.320 -0.026 0.000 0.216 138 A C 0.263 177.391 177.584 -0.760 0.000 1.156 138 A CA 0.783 52.312 52.037 -0.847 0.000 0.701 138 A CB -0.184 18.056 19.000 -1.268 0.000 0.816 138 A HN 0.537 nan 8.150 nan 0.000 0.458 139 W N -2.666 118.558 121.300 -0.128 0.000 3.040 139 W HA 0.682 5.327 4.660 -0.026 0.000 0.344 139 W C -0.038 176.405 176.519 -0.126 0.000 1.201 139 W CA -1.320 55.962 57.345 -0.106 0.000 1.119 139 W CB 0.857 30.274 29.460 -0.071 0.000 1.478 139 W HN 0.105 nan 8.180 nan 0.000 0.586 140 A N 3.195 126.118 122.820 0.171 0.000 2.351 140 A HA 0.565 4.869 4.320 -0.026 0.000 0.257 140 A C -2.074 175.515 177.584 0.008 0.000 1.087 140 A CA -1.145 50.917 52.037 0.041 0.000 0.798 140 A CB -0.532 18.487 19.000 0.033 0.000 1.033 140 A HN 0.176 nan 8.150 nan 0.000 0.488 141 P HA 0.201 nan 4.420 nan 0.000 0.268 141 P C 0.672 177.861 177.300 -0.185 0.000 1.204 141 P CA 1.485 64.398 63.100 -0.311 0.000 0.768 141 P CB 0.726 32.124 31.700 -0.505 0.000 0.842 142 G N 2.531 111.204 108.800 -0.212 0.000 2.149 142 G HA2 -0.244 3.700 3.960 -0.026 0.000 0.235 142 G HA3 -0.244 3.700 3.960 -0.026 0.000 0.235 142 G C 0.564 175.429 174.900 -0.058 0.000 1.018 142 G CA 0.574 45.672 45.100 -0.003 0.000 0.728 142 G HN 0.712 nan 8.290 nan 0.000 0.508 143 T N -4.407 110.054 114.554 -0.155 0.000 2.987 143 T HA 0.452 4.787 4.350 -0.026 0.000 0.248 143 T C 0.644 175.168 174.700 -0.294 0.000 0.997 143 T CA 0.875 62.888 62.100 -0.146 0.000 1.013 143 T CB 0.575 69.380 68.868 -0.104 0.000 1.077 143 T HN 0.478 nan 8.240 nan 0.000 0.483 144 Q N 0.442 120.008 119.800 -0.390 0.000 2.421 144 Q HA 0.515 4.840 4.340 -0.026 0.000 0.280 144 Q C -1.484 174.300 176.000 -0.359 0.000 1.085 144 Q CA -0.825 54.658 55.803 -0.534 0.000 0.807 144 Q CB 3.202 31.216 28.738 -1.206 0.000 1.405 144 Q HN 0.230 nan 8.270 nan 0.000 0.419 145 R N 1.846 122.178 120.500 -0.281 0.000 2.343 145 R HA 0.539 4.864 4.340 -0.026 0.000 0.320 145 R C -1.622 174.664 176.300 -0.024 0.000 0.956 145 R CA -0.584 55.450 56.100 -0.111 0.000 0.836 145 R CB 0.706 30.965 30.300 -0.067 0.000 1.151 145 R HN 0.494 nan 8.270 nan 0.000 0.450 146 L N 4.068 125.352 121.223 0.101 0.000 2.471 146 L HA 0.287 4.611 4.340 -0.026 0.000 0.263 146 L C -0.596 176.281 176.870 0.011 0.000 0.985 146 L CA -0.280 54.636 54.840 0.125 0.000 0.868 146 L CB 1.673 43.937 42.059 0.341 0.000 1.203 146 L HN 0.706 nan 8.230 nan 0.000 0.429 147 E N 3.628 123.721 120.200 -0.179 0.000 2.585 147 E HA 0.395 4.730 4.350 -0.026 0.000 0.252 147 E C -0.879 175.500 176.600 -0.369 0.000 0.981 147 E CA 0.482 56.523 56.400 -0.598 0.000 0.943 147 E CB 0.517 29.920 29.700 -0.495 0.000 0.923 147 E HN 0.717 nan 8.360 nan 0.000 0.486 148 A N 4.783 127.378 122.820 -0.375 0.000 2.517 148 A HA 0.261 4.566 4.320 -0.026 0.000 0.297 148 A C 0.001 177.659 177.584 0.123 0.000 1.050 148 A CA -0.829 51.190 52.037 -0.031 0.000 0.694 148 A CB 1.435 20.479 19.000 0.074 0.000 1.277 148 A HN 0.722 nan 8.150 nan 0.000 0.400 149 N N 0.948 119.723 118.700 0.124 0.000 2.188 149 N HA -0.139 4.586 4.740 -0.026 0.000 0.184 149 N C 2.005 177.646 175.510 0.218 0.000 1.018 149 N CA 2.001 55.168 53.050 0.195 0.000 0.858 149 N CB -0.119 38.488 38.487 0.200 0.000 0.989 149 N HN 0.813 nan 8.380 nan 0.000 0.426 150 S N -1.026 114.802 115.700 0.214 0.000 2.515 150 S HA 0.033 4.488 4.470 -0.026 0.000 0.231 150 S C 1.963 176.773 174.600 0.350 0.000 0.987 150 S CA 0.977 59.358 58.200 0.302 0.000 0.936 150 S CB -0.032 63.361 63.200 0.321 0.000 0.766 150 S HN 0.220 nan 8.310 nan 0.000 0.528 151 S N 1.148 117.015 115.700 0.278 0.000 2.355 151 S HA 0.142 4.596 4.470 -0.026 0.000 0.216 151 S C 1.675 176.423 174.600 0.247 0.000 1.037 151 S CA 0.537 58.895 58.200 0.264 0.000 0.955 151 S CB -0.552 62.818 63.200 0.284 0.000 0.877 151 S HN 0.492 nan 8.310 nan 0.000 0.488 152 I N 1.949 122.687 120.570 0.279 0.000 2.315 152 I HA 0.072 4.227 4.170 -0.026 0.000 0.248 152 I C 2.166 178.404 176.117 0.202 0.000 1.117 152 I CA 1.617 63.044 61.300 0.212 0.000 1.404 152 I CB -0.788 37.356 38.000 0.241 0.000 1.071 152 I HN 0.410 nan 8.210 nan 0.000 0.419 153 G N 0.582 109.475 108.800 0.156 0.000 2.440 153 G HA2 -0.284 3.661 3.960 -0.026 0.000 0.218 153 G HA3 -0.284 3.661 3.960 -0.026 0.000 0.218 153 G C 1.597 176.473 174.900 -0.041 0.000 1.154 153 G CA 1.053 46.167 45.100 0.023 0.000 0.767 153 G HN 0.444 nan 8.290 nan 0.000 0.552 154 L N -0.346 120.901 121.223 0.039 0.000 2.141 154 L HA 0.183 4.508 4.340 -0.026 0.000 0.209 154 L C 2.375 179.187 176.870 -0.096 0.000 1.094 154 L CA 1.413 56.192 54.840 -0.102 0.000 0.763 154 L CB -0.613 41.322 42.059 -0.206 0.000 0.908 154 L HN 0.222 nan 8.230 nan 0.000 0.437 155 F N 0.355 120.252 119.950 -0.089 0.000 2.134 155 F HA 0.000 4.512 4.527 -0.026 0.000 0.299 155 F C 2.154 177.902 175.800 -0.087 0.000 1.097 155 F CA 1.652 59.606 58.000 -0.076 0.000 1.264 155 F CB -0.932 38.045 39.000 -0.039 0.000 1.001 155 F HN 0.106 nan 8.300 nan 0.000 0.479 156 G N -0.093 108.628 108.800 -0.130 0.000 2.421 156 G HA2 -0.250 3.695 3.960 -0.026 0.000 0.216 156 G HA3 -0.250 3.695 3.960 -0.026 0.000 0.216 156 G C 1.830 176.584 174.900 -0.243 0.000 1.171 156 G CA 0.906 45.915 45.100 -0.152 0.000 0.775 156 G HN 0.627 nan 8.290 nan 0.000 0.543 157 A N 0.353 122.956 122.820 -0.362 0.000 1.933 157 A HA 0.120 4.425 4.320 -0.026 0.000 0.218 157 A C 2.424 179.818 177.584 -0.316 0.000 1.175 157 A CA 1.268 53.107 52.037 -0.330 0.000 0.628 157 A CB -0.307 18.467 19.000 -0.376 0.000 0.814 157 A HN 0.368 nan 8.150 nan 0.000 0.444 158 L N -1.223 119.778 121.223 -0.370 0.000 2.131 158 L HA -0.054 4.270 4.340 -0.026 0.000 0.206 158 L C 3.052 179.644 176.870 -0.463 0.000 1.087 158 L CA 0.768 55.388 54.840 -0.367 0.000 0.767 158 L CB -0.638 41.253 42.059 -0.279 0.000 0.917 158 L HN 0.412 nan 8.230 nan 0.000 0.441 159 A N 0.619 123.083 122.820 -0.593 0.000 1.908 159 A HA -0.179 4.125 4.320 -0.026 0.000 0.218 159 A C 2.140 179.504 177.584 -0.367 0.000 1.181 159 A CA 2.100 53.767 52.037 -0.617 0.000 0.627 159 A CB -0.846 17.666 19.000 -0.813 0.000 0.818 159 A HN 0.344 nan 8.150 nan 0.000 0.445 160 V N -3.575 116.195 119.914 -0.240 0.000 3.623 160 V HA 0.057 4.161 4.120 -0.026 0.000 0.271 160 V C 1.668 177.682 176.094 -0.133 0.000 1.248 160 V CA 1.122 63.327 62.300 -0.159 0.000 1.156 160 V CB -0.502 31.266 31.823 -0.092 0.000 0.870 160 V HN 0.324 nan 8.190 nan 0.000 0.453 161 K N 1.237 121.545 120.400 -0.152 0.000 2.025 161 K HA -0.015 4.289 4.320 -0.026 0.000 0.207 161 K C 0.220 176.795 176.600 -0.041 0.000 1.049 161 K CA 1.761 57.991 56.287 -0.095 0.000 0.933 161 K CB -1.558 30.890 32.500 -0.087 0.000 0.714 161 K HN 0.451 nan 8.250 nan 0.000 0.438 162 P HA -0.177 nan 4.420 nan 0.000 0.216 162 P C 1.590 178.884 177.300 -0.011 0.000 1.150 162 P CA 1.803 64.920 63.100 0.027 0.000 0.843 162 P CB -0.089 31.644 31.700 0.055 0.000 0.787 163 S N -1.511 114.163 115.700 -0.043 0.000 2.399 163 S HA -0.044 4.410 4.470 -0.026 0.000 0.231 163 S C 1.858 176.431 174.600 -0.045 0.000 1.022 163 S CA 1.373 59.543 58.200 -0.050 0.000 0.983 163 S CB -1.560 61.595 63.200 -0.075 0.000 0.803 163 S HN 0.327 nan 8.310 nan 0.000 0.480 164 G N 0.375 109.147 108.800 -0.047 0.000 2.157 164 G HA2 -0.195 3.749 3.960 -0.026 0.000 0.248 164 G HA3 -0.195 3.749 3.960 -0.026 0.000 0.248 164 G C -0.120 174.751 174.900 -0.050 0.000 0.979 164 G CA 0.298 45.373 45.100 -0.042 0.000 0.650 164 G HN 0.582 nan 8.290 nan 0.000 0.529 165 L N 1.472 122.657 121.223 -0.064 0.000 2.344 165 L HA 0.682 5.007 4.340 -0.026 0.000 0.272 165 L C 1.374 178.203 176.870 -0.067 0.000 1.035 165 L CA -0.430 54.367 54.840 -0.072 0.000 0.807 165 L CB 1.661 43.663 42.059 -0.096 0.000 1.237 165 L HN 0.358 nan 8.230 nan 0.000 0.442 166 S N 0.291 115.956 115.700 -0.059 0.000 2.608 166 S HA 0.114 4.568 4.470 -0.026 0.000 0.261 166 S C 0.841 175.428 174.600 -0.021 0.000 1.314 166 S CA -0.340 57.842 58.200 -0.031 0.000 0.992 166 S CB 0.495 63.680 63.200 -0.025 0.000 0.935 166 S HN 0.534 nan 8.310 nan 0.000 0.564 167 F N 2.424 122.285 119.950 -0.148 0.000 2.075 167 F HA -0.107 4.404 4.527 -0.026 0.000 0.297 167 F C 2.590 178.280 175.800 -0.183 0.000 1.113 167 F CA 2.263 60.160 58.000 -0.171 0.000 1.218 167 F CB -0.498 38.402 39.000 -0.167 0.000 0.984 167 F HN 0.770 nan 8.300 nan 0.000 0.472 168 E N 0.254 120.434 120.200 -0.034 0.000 2.204 168 E HA -0.252 4.083 4.350 -0.026 0.000 0.195 168 E C 1.986 178.465 176.600 -0.202 0.000 0.990 168 E CA 1.349 57.665 56.400 -0.141 0.000 0.821 168 E CB -1.085 28.609 29.700 -0.010 0.000 0.750 168 E HN 0.616 nan 8.360 nan 0.000 0.477 169 Q N 0.511 120.219 119.800 -0.152 0.000 2.046 169 Q HA -0.006 4.319 4.340 -0.026 0.000 0.200 169 Q C 2.258 178.130 176.000 -0.214 0.000 0.975 169 Q CA 1.652 57.369 55.803 -0.143 0.000 0.836 169 Q CB -0.169 28.510 28.738 -0.100 0.000 0.896 169 Q HN 0.423 nan 8.270 nan 0.000 0.428 170 A N 0.476 123.132 122.820 -0.272 0.000 1.929 170 A HA -0.183 4.122 4.320 -0.026 0.000 0.216 170 A C 1.989 179.300 177.584 -0.454 0.000 1.176 170 A CA 1.266 53.111 52.037 -0.319 0.000 0.628 170 A CB -0.391 18.418 19.000 -0.318 0.000 0.816 170 A HN 0.303 nan 8.150 nan 0.000 0.444 171 M N -0.508 118.696 119.600 -0.660 0.000 2.067 171 M HA -0.160 4.305 4.480 -0.026 0.000 0.260 171 M C 2.124 177.851 176.300 -0.955 0.000 1.069 171 M CA 1.721 56.468 55.300 -0.922 0.000 1.117 171 M CB -0.647 31.270 32.600 -1.138 0.000 1.334 171 M HN 0.390 nan 8.290 nan 0.000 0.407 172 Q N -0.477 118.929 119.800 -0.657 0.000 2.014 172 Q HA -0.170 4.155 4.340 -0.026 0.000 0.207 172 Q C 2.115 177.980 176.000 -0.224 0.000 0.993 172 Q CA 2.694 58.293 55.803 -0.339 0.000 0.850 172 Q CB -1.242 27.419 28.738 -0.128 0.000 0.916 172 Q HN 0.775 nan 8.270 nan 0.000 0.417 173 T N -2.524 111.910 114.554 -0.199 0.000 3.055 173 T HA 0.031 4.366 4.350 -0.026 0.000 0.265 173 T C 1.699 176.321 174.700 -0.130 0.000 1.111 173 T CA 0.764 62.784 62.100 -0.133 0.000 1.118 173 T CB 0.070 68.872 68.868 -0.111 0.000 0.909 173 T HN 0.112 nan 8.240 nan 0.000 0.501 174 R N -0.526 119.863 120.500 -0.185 0.000 2.307 174 R HA 0.433 4.757 4.340 -0.026 0.000 0.200 174 R C 1.512 177.747 176.300 -0.109 0.000 0.893 174 R CA 0.172 56.189 56.100 -0.138 0.000 1.042 174 R CB 0.686 30.895 30.300 -0.152 0.000 1.059 174 R HN 0.293 nan 8.270 nan 0.000 0.530 175 V N -1.364 118.444 119.914 -0.176 0.000 3.161 175 V HA 0.066 4.170 4.120 -0.026 0.000 0.221 175 V C 1.189 177.324 176.094 0.068 0.000 1.296 175 V CA 0.383 62.644 62.300 -0.065 0.000 1.306 175 V CB -0.306 31.439 31.823 -0.132 0.000 1.171 175 V HN -0.024 nan 8.190 nan 0.000 0.513 176 F N 1.410 121.266 119.950 -0.157 0.000 2.102 176 F HA -0.135 4.377 4.527 -0.026 0.000 0.298 176 F C 2.542 178.250 175.800 -0.154 0.000 1.105 176 F CA 1.533 59.407 58.000 -0.209 0.000 1.239 176 F CB -1.157 37.634 39.000 -0.348 0.000 0.991 176 F HN 0.183 nan 8.300 nan 0.000 0.474 177 Q N -0.005 119.834 119.800 0.064 0.000 1.965 177 Q HA -0.138 4.186 4.340 -0.026 0.000 0.200 177 Q C -0.272 175.737 176.000 0.015 0.000 0.981 177 Q CA 1.984 57.789 55.803 0.004 0.000 0.834 177 Q CB -1.528 27.196 28.738 -0.023 0.000 0.900 177 Q HN 0.164 nan 8.270 nan 0.000 0.426 178 P HA -0.206 nan 4.420 nan 0.000 0.218 178 P C 0.421 177.749 177.300 0.048 0.000 1.152 178 P CA 1.362 64.477 63.100 0.025 0.000 0.857 178 P CB 0.023 31.738 31.700 0.026 0.000 0.787 179 L N -2.427 118.846 121.223 0.085 0.000 2.629 179 L HA 0.155 4.480 4.340 -0.026 0.000 0.230 179 L C 0.615 177.530 176.870 0.074 0.000 1.151 179 L CA -0.007 54.900 54.840 0.111 0.000 0.924 179 L CB -0.563 41.627 42.059 0.218 0.000 1.137 179 L HN -0.096 nan 8.230 nan 0.000 0.457 180 K N 0.509 120.929 120.400 0.034 0.000 3.088 180 K HA -0.179 4.125 4.320 -0.026 0.000 0.273 180 K C -0.236 176.349 176.600 -0.025 0.000 1.111 180 K CA 0.623 56.912 56.287 0.003 0.000 0.803 180 K CB -1.583 30.925 32.500 0.014 0.000 1.226 180 K HN 0.285 nan 8.250 nan 0.000 0.485 181 L N 0.979 122.167 121.223 -0.058 0.000 2.375 181 L HA 0.164 4.488 4.340 -0.026 0.000 0.276 181 L C 0.938 177.591 176.870 -0.362 0.000 1.162 181 L CA -0.446 54.285 54.840 -0.181 0.000 0.991 181 L CB 0.349 42.256 42.059 -0.254 0.000 1.315 181 L HN 0.135 nan 8.230 nan 0.000 0.431 182 N N 0.462 119.009 118.700 -0.255 0.000 2.461 182 N HA -0.030 4.695 4.740 -0.026 0.000 0.188 182 N C 0.151 175.113 175.510 -0.913 0.000 1.134 182 N CA 0.523 53.298 53.050 -0.460 0.000 0.878 182 N CB 0.200 38.538 38.487 -0.247 0.000 0.972 182 N HN 0.586 nan 8.380 nan 0.000 0.456 183 H N -1.278 117.436 119.070 -0.593 0.000 2.674 183 H HA 0.317 4.857 4.556 -0.026 0.000 0.235 183 H C -0.689 174.137 175.328 -0.837 0.000 1.330 183 H CA -0.230 55.499 56.048 -0.531 0.000 1.052 183 H CB 0.390 30.071 29.762 -0.135 0.000 1.954 183 H HN -0.190 nan 8.280 nan 0.000 0.566 184 T N 0.541 114.218 114.554 -1.462 0.000 2.841 184 T HA 0.431 4.766 4.350 -0.026 0.000 0.285 184 T C -1.172 172.528 174.700 -1.666 0.000 0.991 184 T CA -0.702 60.560 62.100 -1.398 0.000 0.966 184 T CB 1.189 69.123 68.868 -1.557 0.000 0.962 184 T HN 0.282 nan 8.240 nan 0.000 0.438 185 W N 1.536 122.499 121.300 -0.562 0.000 3.118 185 W HA 0.610 5.255 4.660 -0.024 0.000 0.328 185 W C 0.363 176.745 176.519 -0.227 0.000 1.239 185 W CA -0.888 56.266 57.345 -0.318 0.000 1.176 185 W CB 0.682 29.971 29.460 -0.284 0.000 1.433 185 W HN 0.444 nan 8.180 nan 0.000 0.562 186 I N 1.149 121.810 120.570 0.151 0.000 2.494 186 I HA 0.016 4.171 4.170 -0.026 0.000 0.250 186 I C -0.002 176.109 176.117 -0.011 0.000 1.112 186 I CA 0.740 62.068 61.300 0.047 0.000 1.438 186 I CB -0.054 37.987 38.000 0.069 0.000 1.111 186 I HN 0.355 nan 8.210 nan 0.000 0.431 187 N N -0.151 118.556 118.700 0.012 0.000 2.399 187 N HA 0.297 5.022 4.740 -0.026 0.000 0.280 187 N C -0.940 174.439 175.510 -0.219 0.000 1.008 187 N CA -0.305 52.685 53.050 -0.100 0.000 0.894 187 N CB 2.806 41.245 38.487 -0.080 0.000 1.273 187 N HN -0.149 nan 8.380 nan 0.000 0.486 188 V N 3.593 123.274 119.914 -0.389 0.000 2.470 188 V HA 0.393 4.498 4.120 -0.026 0.000 0.276 188 V C -2.249 173.470 176.094 -0.625 0.000 1.040 188 V CA -1.387 60.509 62.300 -0.674 0.000 1.008 188 V CB 0.404 31.786 31.823 -0.735 0.000 0.990 188 V HN 0.567 nan 8.190 nan 0.000 0.477 189 P HA 0.304 nan 4.420 nan 0.000 0.271 189 P C -2.263 174.784 177.300 -0.421 0.000 1.218 189 P CA -1.477 61.254 63.100 -0.615 0.000 0.780 189 P CB 0.225 31.448 31.700 -0.794 0.000 0.901 190 P HA -0.268 nan 4.420 nan 0.000 0.217 190 P C 1.225 178.431 177.300 -0.156 0.000 1.151 190 P CA 2.048 65.050 63.100 -0.163 0.000 0.849 190 P CB -0.336 31.296 31.700 -0.113 0.000 0.787 191 A N -0.126 122.581 122.820 -0.188 0.000 2.024 191 A HA -0.195 4.109 4.320 -0.026 0.000 0.220 191 A C 1.832 179.335 177.584 -0.134 0.000 1.164 191 A CA 1.527 53.480 52.037 -0.140 0.000 0.643 191 A CB -0.762 18.153 19.000 -0.141 0.000 0.806 191 A HN 0.151 nan 8.150 nan 0.000 0.451 192 E N -0.632 119.428 120.200 -0.233 0.000 2.474 192 E HA 0.024 4.358 4.350 -0.026 0.000 0.195 192 E C 1.202 177.729 176.600 -0.121 0.000 1.039 192 E CA 0.194 56.486 56.400 -0.179 0.000 0.881 192 E CB -0.011 29.480 29.700 -0.349 0.000 0.970 192 E HN 0.744 nan 8.360 nan 0.000 0.486 193 E N 1.415 121.552 120.200 -0.105 0.000 2.204 193 E HA -0.191 4.144 4.350 -0.026 0.000 0.195 193 E C 1.596 178.217 176.600 0.035 0.000 0.990 193 E CA 1.353 57.742 56.400 -0.018 0.000 0.821 193 E CB -0.009 29.685 29.700 -0.009 0.000 0.750 193 E HN 0.207 nan 8.360 nan 0.000 0.477 194 K N -0.692 119.723 120.400 0.026 0.000 2.504 194 K HA 0.012 4.316 4.320 -0.026 0.000 0.195 194 K C 0.910 177.546 176.600 0.060 0.000 1.036 194 K CA 1.228 57.545 56.287 0.050 0.000 0.984 194 K CB 0.114 32.639 32.500 0.043 0.000 0.788 194 K HN 0.043 nan 8.250 nan 0.000 0.488 195 N N -0.607 118.128 118.700 0.059 0.000 2.227 195 N HA 0.027 4.752 4.740 -0.026 0.000 0.196 195 N C -0.882 174.683 175.510 0.092 0.000 1.142 195 N CA -0.476 52.614 53.050 0.068 0.000 0.887 195 N CB 0.292 38.822 38.487 0.072 0.000 1.022 195 N HN 0.184 nan 8.380 nan 0.000 0.500 196 Y N 2.390 122.624 120.300 -0.110 0.000 2.587 196 Y HA 0.258 4.795 4.550 -0.022 0.000 0.344 196 Y C 0.327 176.125 175.900 -0.169 0.000 1.061 196 Y CA -1.207 56.781 58.100 -0.187 0.000 1.370 196 Y CB 0.251 38.540 38.460 -0.284 0.000 1.163 196 Y HN -0.002 nan 8.280 nan 0.000 0.527 197 A N 6.255 129.111 122.820 0.060 0.000 2.313 197 A HA 0.201 4.506 4.320 -0.026 0.000 0.261 197 A C -1.309 176.257 177.584 -0.030 0.000 1.090 197 A CA -0.473 51.560 52.037 -0.005 0.000 0.807 197 A CB 0.397 19.387 19.000 -0.016 0.000 1.055 197 A HN 0.930 nan 8.150 nan 0.000 0.492 198 W N -0.188 121.145 121.300 0.055 0.000 2.381 198 W HA 0.512 5.167 4.660 -0.007 0.000 0.329 198 W C 0.804 177.045 176.519 -0.464 0.000 1.157 198 W CA 0.308 57.507 57.345 -0.244 0.000 1.240 198 W CB 1.365 30.538 29.460 -0.478 0.000 1.199 198 W HN 0.924 nan 8.180 nan 0.000 0.579 199 G N 0.939 109.516 108.800 -0.372 0.000 2.477 199 G HA2 0.512 4.457 3.960 -0.026 0.000 0.304 199 G HA3 0.512 4.457 3.960 -0.026 0.000 0.304 199 G C -2.178 172.284 174.900 -0.729 0.000 1.175 199 G CA -0.489 44.079 45.100 -0.886 0.000 0.907 199 G HN 0.421 nan 8.290 nan 0.000 0.509 200 Y N -0.151 120.039 120.300 -0.182 0.000 2.332 200 Y HA 0.481 5.014 4.550 -0.028 0.000 0.326 200 Y C 0.416 176.303 175.900 -0.021 0.000 0.978 200 Y CA -0.781 57.281 58.100 -0.064 0.000 1.205 200 Y CB 1.973 40.405 38.460 -0.046 0.000 1.131 200 Y HN 0.449 nan 8.280 nan 0.000 0.462 201 R N 2.955 123.495 120.500 0.066 0.000 2.388 201 R HA 0.324 4.649 4.340 -0.026 0.000 0.314 201 R C -0.555 175.782 176.300 0.062 0.000 0.959 201 R CA -0.357 55.784 56.100 0.068 0.000 0.851 201 R CB 0.611 30.940 30.300 0.048 0.000 1.168 201 R HN 0.914 nan 8.270 nan 0.000 0.472 202 E N 2.597 122.838 120.200 0.068 0.000 2.476 202 E HA -0.245 4.090 4.350 -0.026 0.000 0.251 202 E C 0.510 177.139 176.600 0.050 0.000 1.130 202 E CA 0.952 57.382 56.400 0.049 0.000 0.736 202 E CB -1.083 28.637 29.700 0.033 0.000 1.298 202 E HN 1.181 nan 8.360 nan 0.000 0.400 203 G N -0.300 108.551 108.800 0.085 0.000 2.159 203 G HA2 -0.360 3.585 3.960 -0.026 0.000 0.256 203 G HA3 -0.360 3.585 3.960 -0.026 0.000 0.256 203 G C 0.024 174.989 174.900 0.108 0.000 0.977 203 G CA 0.721 45.877 45.100 0.094 0.000 0.652 203 G HN 0.271 nan 8.290 nan 0.000 0.531 204 K N 0.082 120.525 120.400 0.072 0.000 2.316 204 K HA 0.751 5.055 4.320 -0.026 0.000 0.251 204 K C 0.183 176.679 176.600 -0.173 0.000 0.934 204 K CA -0.270 55.997 56.287 -0.033 0.000 0.802 204 K CB 2.236 34.699 32.500 -0.062 0.000 1.171 204 K HN 0.545 nan 8.250 nan 0.000 0.426 205 A N 2.153 124.758 122.820 -0.357 0.000 2.451 205 A HA 0.398 4.702 4.320 -0.026 0.000 0.266 205 A C 0.048 177.438 177.584 -0.323 0.000 1.119 205 A CA -0.342 51.314 52.037 -0.635 0.000 0.786 205 A CB -0.309 18.143 19.000 -0.913 0.000 1.061 205 A HN 0.570 nan 8.150 nan 0.000 0.503 206 V N 1.239 121.082 119.914 -0.119 0.000 3.007 206 V HA 0.754 4.858 4.120 -0.026 0.000 0.311 206 V C -0.690 175.548 176.094 0.241 0.000 1.120 206 V CA -0.771 61.574 62.300 0.075 0.000 0.980 206 V CB 1.480 33.332 31.823 0.049 0.000 1.033 206 V HN 0.955 nan 8.190 nan 0.000 0.429 207 H N 0.539 119.749 119.070 0.233 0.000 2.797 207 H HA 0.679 5.223 4.556 -0.021 0.000 0.372 207 H C -0.751 174.684 175.328 0.178 0.000 1.168 207 H CA -0.943 55.197 56.048 0.154 0.000 1.163 207 H CB 2.353 32.101 29.762 -0.023 0.000 1.778 207 H HN 0.788 nan 8.280 nan 0.000 0.551 208 V N 2.188 122.292 119.914 0.316 0.000 2.740 208 V HA 0.031 4.135 4.120 -0.026 0.000 0.303 208 V C -0.203 176.017 176.094 0.211 0.000 1.054 208 V CA 0.373 62.820 62.300 0.245 0.000 1.106 208 V CB 0.986 32.960 31.823 0.252 0.000 0.957 208 V HN 0.746 nan 8.190 nan 0.000 0.486 209 S N 6.538 122.348 115.700 0.183 0.000 2.687 209 S HA 0.583 5.037 4.470 -0.026 0.000 0.283 209 S C -2.415 172.278 174.600 0.155 0.000 1.170 209 S CA -0.828 57.461 58.200 0.148 0.000 1.008 209 S CB 1.256 64.524 63.200 0.113 0.000 1.026 209 S HN 0.778 nan 8.310 nan 0.000 0.541 210 P HA 0.541 nan 4.420 nan 0.000 0.274 210 P C -0.292 177.066 177.300 0.097 0.000 1.231 210 P CA -0.164 62.984 63.100 0.080 0.000 0.790 210 P CB 0.551 32.277 31.700 0.043 0.000 0.951 211 G N -0.370 108.483 108.800 0.087 0.000 2.623 211 G HA2 0.562 4.507 3.960 -0.026 0.000 0.290 211 G HA3 0.562 4.507 3.960 -0.026 0.000 0.290 211 G C -1.503 173.414 174.900 0.029 0.000 1.437 211 G CA -0.527 44.632 45.100 0.097 0.000 0.798 211 G HN 0.531 nan 8.290 nan 0.000 0.488 212 A N -0.070 122.753 122.820 0.006 0.000 2.462 212 A HA 0.568 4.873 4.320 -0.026 0.000 0.243 212 A C 1.351 178.910 177.584 -0.042 0.000 1.076 212 A CA 0.262 52.280 52.037 -0.031 0.000 0.773 212 A CB -0.253 18.714 19.000 -0.055 0.000 1.010 212 A HN 1.737 nan 8.150 nan 0.000 0.493 213 L N 0.370 121.536 121.223 -0.094 0.000 3.839 213 L HA -0.290 4.034 4.340 -0.026 0.000 0.416 213 L C 1.201 177.912 176.870 -0.265 0.000 1.195 213 L CA 0.678 55.420 54.840 -0.163 0.000 0.946 213 L CB -1.465 40.555 42.059 -0.066 0.000 1.891 213 L HN 1.041 nan 8.230 nan 0.000 0.963 214 D N -0.268 119.926 120.400 -0.344 0.000 2.194 214 D HA -0.070 4.554 4.640 -0.026 0.000 0.204 214 D C 1.870 177.763 176.300 -0.679 0.000 0.964 214 D CA 1.169 54.703 54.000 -0.777 0.000 0.846 214 D CB 0.078 40.504 40.800 -0.623 0.000 0.962 214 D HN 0.431 nan 8.370 nan 0.000 0.490 215 A N 0.791 123.380 122.820 -0.385 0.000 1.930 215 A HA -0.140 4.165 4.320 -0.026 0.000 0.217 215 A C 2.032 179.483 177.584 -0.222 0.000 1.175 215 A CA 1.466 53.376 52.037 -0.212 0.000 0.627 215 A CB -0.524 18.440 19.000 -0.061 0.000 0.815 215 A HN 0.185 nan 8.150 nan 0.000 0.443 216 E N -0.436 119.414 120.200 -0.584 0.000 2.358 216 E HA 0.184 4.519 4.350 -0.026 0.000 0.195 216 E C 1.714 178.192 176.600 -0.203 0.000 1.010 216 E CA 1.011 56.969 56.400 -0.737 0.000 0.856 216 E CB -0.084 29.032 29.700 -0.973 0.000 0.795 216 E HN 0.605 nan 8.360 nan 0.000 0.504 217 A N -0.290 122.434 122.820 -0.161 0.000 1.988 217 A HA 0.129 4.433 4.320 -0.026 0.000 0.198 217 A C 0.928 178.607 177.584 0.159 0.000 1.507 217 A CA 0.251 52.321 52.037 0.055 0.000 0.901 217 A CB 0.045 19.147 19.000 0.169 0.000 1.007 217 A HN 0.351 nan 8.150 nan 0.000 0.502 218 Y N -2.751 117.579 120.300 0.050 0.000 2.768 218 Y HA 0.555 5.089 4.550 -0.026 0.000 0.249 218 Y C 1.140 177.067 175.900 0.045 0.000 1.146 218 Y CA -0.287 57.849 58.100 0.061 0.000 1.171 218 Y CB -0.331 38.164 38.460 0.058 0.000 1.249 218 Y HN 0.038 nan 8.280 nan 0.000 0.567 219 G N 0.747 109.453 108.800 -0.157 0.000 2.603 219 G HA2 0.141 4.085 3.960 -0.026 0.000 0.214 219 G HA3 0.141 4.085 3.960 -0.026 0.000 0.214 219 G C 0.213 175.079 174.900 -0.057 0.000 1.140 219 G CA 0.289 45.315 45.100 -0.124 0.000 0.800 219 G HN 0.140 nan 8.290 nan 0.000 0.533 220 V N 0.659 120.551 119.914 -0.037 0.000 2.843 220 V HA 0.325 4.430 4.120 -0.026 0.000 0.305 220 V C -0.084 175.930 176.094 -0.132 0.000 1.065 220 V CA 0.025 62.257 62.300 -0.113 0.000 1.116 220 V CB 1.222 32.908 31.823 -0.230 0.000 0.968 220 V HN 0.160 nan 8.190 nan 0.000 0.487 221 K N 2.127 122.412 120.400 -0.191 0.000 2.318 221 K HA 0.813 5.118 4.320 -0.026 0.000 0.249 221 K C -0.550 175.941 176.600 -0.183 0.000 0.942 221 K CA -0.271 55.907 56.287 -0.181 0.000 0.808 221 K CB 2.092 34.405 32.500 -0.311 0.000 1.189 221 K HN 0.750 nan 8.250 nan 0.000 0.428 222 S N -0.209 115.448 115.700 -0.073 0.000 2.611 222 S HA 0.590 5.044 4.470 -0.026 0.000 0.268 222 S C -1.316 173.345 174.600 0.101 0.000 1.156 222 S CA -0.688 57.464 58.200 -0.081 0.000 0.817 222 S CB 0.884 63.991 63.200 -0.155 0.000 1.122 222 S HN 0.686 nan 8.310 nan 0.000 0.466 223 T N 0.108 114.706 114.554 0.073 0.000 2.912 223 T HA 0.506 4.841 4.350 -0.026 0.000 0.280 223 T C 1.596 176.374 174.700 0.131 0.000 0.989 223 T CA -0.268 61.918 62.100 0.144 0.000 0.995 223 T CB 0.446 69.336 68.868 0.037 0.000 1.077 223 T HN 0.600 nan 8.240 nan 0.000 0.531 224 I N -0.628 120.025 120.570 0.138 0.000 2.493 224 I HA 0.054 4.209 4.170 -0.026 0.000 0.254 224 I C 2.304 178.531 176.117 0.182 0.000 1.160 224 I CA 0.970 62.370 61.300 0.166 0.000 1.445 224 I CB -1.115 37.017 38.000 0.221 0.000 1.086 224 I HN 0.735 nan 8.210 nan 0.000 0.433 225 E N 1.276 121.472 120.200 -0.007 0.000 2.031 225 E HA -0.219 4.116 4.350 -0.026 0.000 0.193 225 E C 1.723 178.377 176.600 0.091 0.000 0.994 225 E CA 1.644 58.032 56.400 -0.021 0.000 0.800 225 E CB -0.113 29.457 29.700 -0.217 0.000 0.752 225 E HN 0.507 nan 8.360 nan 0.000 0.447 226 D N -0.162 120.262 120.400 0.040 0.000 2.144 226 D HA -0.141 4.483 4.640 -0.026 0.000 0.199 226 D C 1.787 178.184 176.300 0.163 0.000 0.984 226 D CA 0.888 54.917 54.000 0.049 0.000 0.834 226 D CB -0.024 40.728 40.800 -0.078 0.000 0.955 226 D HN 0.096 nan 8.370 nan 0.000 0.465 227 M N 0.400 120.114 119.600 0.190 0.000 2.159 227 M HA -0.018 4.446 4.480 -0.026 0.000 0.263 227 M C 2.222 178.700 176.300 0.297 0.000 1.063 227 M CA 0.777 56.257 55.300 0.300 0.000 1.110 227 M CB -1.152 31.603 32.600 0.260 0.000 1.374 227 M HN 0.005 nan 8.290 nan 0.000 0.411 228 A N 0.376 123.342 122.820 0.244 0.000 1.902 228 A HA -0.170 4.135 4.320 -0.026 0.000 0.217 228 A C 2.313 179.972 177.584 0.124 0.000 1.181 228 A CA 1.370 53.517 52.037 0.182 0.000 0.623 228 A CB -0.494 18.650 19.000 0.240 0.000 0.818 228 A HN 0.422 nan 8.150 nan 0.000 0.443 229 R N -1.472 119.123 120.500 0.159 0.000 2.092 229 R HA -0.158 4.167 4.340 -0.026 0.000 0.231 229 R C 2.179 178.593 176.300 0.189 0.000 1.119 229 R CA 1.174 57.351 56.100 0.128 0.000 0.970 229 R CB -0.615 29.764 30.300 0.132 0.000 0.864 229 R HN 0.898 nan 8.270 nan 0.000 0.440 230 W N 1.411 122.737 121.300 0.043 0.000 2.355 230 W HA -0.195 4.450 4.660 -0.025 0.000 0.309 230 W C 1.678 178.155 176.519 -0.070 0.000 1.206 230 W CA 1.007 58.380 57.345 0.047 0.000 1.284 230 W CB -0.004 29.538 29.460 0.137 0.000 1.145 230 W HN -0.165 nan 8.180 nan 0.000 0.502 231 V N 1.060 120.922 119.914 -0.086 0.000 2.343 231 V HA -0.347 3.757 4.120 -0.026 0.000 0.247 231 V C 2.352 178.117 176.094 -0.547 0.000 1.051 231 V CA 2.341 64.380 62.300 -0.435 0.000 1.036 231 V CB -0.967 30.725 31.823 -0.217 0.000 0.654 231 V HN 0.250 nan 8.190 nan 0.000 0.451 232 Q N -0.482 119.150 119.800 -0.280 0.000 2.096 232 Q HA -0.186 4.138 4.340 -0.026 0.000 0.204 232 Q C 2.468 178.294 176.000 -0.290 0.000 0.982 232 Q CA 2.089 57.744 55.803 -0.247 0.000 0.850 232 Q CB -0.157 28.511 28.738 -0.117 0.000 0.901 232 Q HN 0.621 nan 8.270 nan 0.000 0.422 233 S N 0.498 116.048 115.700 -0.249 0.000 2.383 233 S HA -0.077 4.378 4.470 -0.026 0.000 0.227 233 S C 1.414 175.776 174.600 -0.395 0.000 1.026 233 S CA 0.977 59.040 58.200 -0.227 0.000 0.981 233 S CB -0.171 62.988 63.200 -0.068 0.000 0.818 233 S HN 0.414 nan 8.310 nan 0.000 0.472 234 N N 0.894 119.180 118.700 -0.690 0.000 2.416 234 N HA 0.140 4.865 4.740 -0.026 0.000 0.177 234 N C 1.521 176.540 175.510 -0.818 0.000 1.036 234 N CA 0.385 52.941 53.050 -0.822 0.000 0.901 234 N CB -0.052 37.723 38.487 -1.186 0.000 0.976 234 N HN 0.323 nan 8.380 nan 0.000 0.444 235 L N 0.806 121.538 121.223 -0.819 0.000 2.023 235 L HA -0.038 4.287 4.340 -0.026 0.000 0.205 235 L C 0.597 177.293 176.870 -0.290 0.000 1.073 235 L CA 1.221 55.745 54.840 -0.525 0.000 0.745 235 L CB 0.065 41.861 42.059 -0.440 0.000 0.900 235 L HN -0.089 nan 8.230 nan 0.000 0.435 236 K N 0.193 120.440 120.400 -0.255 0.000 2.499 236 K HA 0.214 4.519 4.320 -0.026 0.000 0.215 236 K C -1.941 174.572 176.600 -0.145 0.000 1.041 236 K CA -1.308 54.879 56.287 -0.167 0.000 1.031 236 K CB 1.298 33.718 32.500 -0.133 0.000 1.479 236 K HN -0.021 nan 8.250 nan 0.000 0.518 237 P HA -0.069 nan 4.420 nan 0.000 0.233 237 P C 0.873 178.133 177.300 -0.066 0.000 1.167 237 P CA 0.564 63.603 63.100 -0.102 0.000 0.770 237 P CB 0.348 31.989 31.700 -0.098 0.000 0.837 238 L N -0.013 121.170 121.223 -0.066 0.000 2.313 238 L HA -0.012 4.313 4.340 -0.026 0.000 0.214 238 L C 1.263 178.108 176.870 -0.041 0.000 1.119 238 L CA 1.168 55.979 54.840 -0.048 0.000 0.809 238 L CB -0.738 41.293 42.059 -0.047 0.000 0.933 238 L HN -0.179 nan 8.230 nan 0.000 0.449 239 D N 0.103 120.473 120.400 -0.049 0.000 2.344 239 D HA 0.174 4.798 4.640 -0.026 0.000 0.242 239 D C 0.342 176.624 176.300 -0.031 0.000 1.159 239 D CA 0.487 54.462 54.000 -0.041 0.000 0.859 239 D CB 0.043 40.813 40.800 -0.049 0.000 0.925 239 D HN 0.229 nan 8.370 nan 0.000 0.510 240 I N 1.184 121.738 120.570 -0.026 0.000 2.359 240 I HA 0.097 4.252 4.170 -0.026 0.000 0.294 240 I C 1.113 177.226 176.117 -0.007 0.000 0.987 240 I CA -0.636 60.657 61.300 -0.011 0.000 1.225 240 I CB 1.576 39.573 38.000 -0.005 0.000 1.366 240 I HN -0.229 nan 8.210 nan 0.000 0.466 241 N N 4.042 122.741 118.700 -0.002 0.000 2.135 241 N HA -0.093 4.632 4.740 -0.026 0.000 0.186 241 N C 0.065 175.574 175.510 -0.001 0.000 1.027 241 N CA 0.918 53.966 53.050 -0.003 0.000 0.849 241 N CB -0.062 38.423 38.487 -0.002 0.000 1.002 241 N HN 0.531 nan 8.380 nan 0.000 0.425 242 E N 2.142 122.344 120.200 0.003 0.000 2.159 242 E HA 0.071 4.405 4.350 -0.026 0.000 0.272 242 E C 0.543 177.146 176.600 0.004 0.000 1.138 242 E CA 0.024 56.425 56.400 0.003 0.000 0.915 242 E CB 0.427 30.130 29.700 0.005 0.000 1.028 242 E HN 0.240 nan 8.360 nan 0.000 0.423 243 K N 1.220 121.621 120.400 0.001 0.000 2.113 243 K HA -0.193 4.111 4.320 -0.026 0.000 0.208 243 K C 1.878 178.481 176.600 0.006 0.000 1.047 243 K CA 2.100 58.388 56.287 0.002 0.000 0.928 243 K CB -0.233 32.266 32.500 -0.001 0.000 0.716 243 K HN 0.650 nan 8.250 nan 0.000 0.446 244 T N -0.708 113.850 114.554 0.007 0.000 2.985 244 T HA -0.015 4.320 4.350 -0.026 0.000 0.266 244 T C 1.723 176.436 174.700 0.022 0.000 1.076 244 T CA 0.387 62.495 62.100 0.012 0.000 1.135 244 T CB -0.070 68.801 68.868 0.005 0.000 0.890 244 T HN 0.056 nan 8.240 nan 0.000 0.480 245 L N 0.790 122.027 121.223 0.024 0.000 2.291 245 L HA 0.209 4.534 4.340 -0.026 0.000 0.214 245 L C 2.559 179.456 176.870 0.044 0.000 1.120 245 L CA 1.377 56.244 54.840 0.044 0.000 0.799 245 L CB -0.829 41.259 42.059 0.049 0.000 0.925 245 L HN 0.356 nan 8.230 nan 0.000 0.446 246 Q N -0.936 118.878 119.800 0.024 0.000 1.994 246 Q HA -0.231 4.093 4.340 -0.026 0.000 0.198 246 Q C 2.170 178.179 176.000 0.014 0.000 0.976 246 Q CA 1.825 57.633 55.803 0.009 0.000 0.828 246 Q CB -0.089 28.648 28.738 -0.001 0.000 0.894 246 Q HN 0.602 nan 8.270 nan 0.000 0.432 247 Q N -0.383 119.428 119.800 0.019 0.000 2.061 247 Q HA -0.161 4.163 4.340 -0.026 0.000 0.204 247 Q C 2.019 178.048 176.000 0.048 0.000 0.984 247 Q CA 1.521 57.339 55.803 0.026 0.000 0.846 247 Q CB -0.469 28.284 28.738 0.025 0.000 0.902 247 Q HN 0.591 nan 8.270 nan 0.000 0.421 248 G N 0.785 109.619 108.800 0.058 0.000 2.469 248 G HA2 -0.271 3.674 3.960 -0.026 0.000 0.219 248 G HA3 -0.271 3.674 3.960 -0.026 0.000 0.219 248 G C 1.379 176.346 174.900 0.112 0.000 1.150 248 G CA 1.010 46.163 45.100 0.088 0.000 0.763 248 G HN 0.272 nan 8.290 nan 0.000 0.561 249 I N 0.315 120.937 120.570 0.087 0.000 2.252 249 I HA -0.197 3.958 4.170 -0.026 0.000 0.245 249 I C 3.058 179.214 176.117 0.064 0.000 1.102 249 I CA 1.186 62.532 61.300 0.077 0.000 1.385 249 I CB -0.220 37.780 38.000 -0.000 0.000 1.064 249 I HN 0.257 nan 8.210 nan 0.000 0.414 250 Q N 0.406 120.227 119.800 0.035 0.000 2.124 250 Q HA -0.169 4.156 4.340 -0.026 0.000 0.202 250 Q C 2.351 178.386 176.000 0.058 0.000 0.977 250 Q CA 1.297 57.112 55.803 0.019 0.000 0.850 250 Q CB -0.191 28.546 28.738 -0.002 0.000 0.901 250 Q HN 0.509 nan 8.270 nan 0.000 0.429 251 L N 0.315 121.596 121.223 0.097 0.000 2.131 251 L HA -0.158 4.167 4.340 -0.026 0.000 0.210 251 L C 2.454 179.476 176.870 0.252 0.000 1.092 251 L CA 0.884 55.818 54.840 0.157 0.000 0.759 251 L CB -0.508 41.653 42.059 0.170 0.000 0.903 251 L HN 0.211 nan 8.230 nan 0.000 0.435 252 A N -0.827 122.138 122.820 0.242 0.000 2.015 252 A HA -0.175 4.129 4.320 -0.026 0.000 0.219 252 A C 2.053 179.849 177.584 0.353 0.000 1.163 252 A CA 1.140 53.367 52.037 0.318 0.000 0.646 252 A CB -0.252 18.965 19.000 0.361 0.000 0.806 252 A HN 0.493 nan 8.150 nan 0.000 0.448 253 Q N 0.169 120.099 119.800 0.217 0.000 2.246 253 Q HA 0.187 4.512 4.340 -0.026 0.000 0.202 253 Q C -0.175 175.846 176.000 0.035 0.000 0.883 253 Q CA -0.311 55.555 55.803 0.105 0.000 0.952 253 Q CB 0.322 29.043 28.738 -0.028 0.000 1.078 253 Q HN 0.490 nan 8.270 nan 0.000 0.493 254 S N 0.733 116.454 115.700 0.035 0.000 2.603 254 S HA 0.289 4.744 4.470 -0.026 0.000 0.268 254 S C 0.065 174.525 174.600 -0.233 0.000 1.317 254 S CA -0.336 57.743 58.200 -0.202 0.000 1.012 254 S CB 0.689 63.628 63.200 -0.435 0.000 0.926 254 S HN 0.204 nan 8.310 nan 0.000 0.539 255 R N 1.256 121.577 120.500 -0.299 0.000 2.215 255 R HA 0.280 4.605 4.340 -0.026 0.000 0.337 255 R C -0.418 175.741 176.300 -0.236 0.000 1.010 255 R CA -0.076 55.967 56.100 -0.095 0.000 0.871 255 R CB 0.347 30.632 30.300 -0.025 0.000 1.134 255 R HN 0.675 nan 8.270 nan 0.000 0.477 256 Y N 0.518 120.817 120.300 -0.002 0.000 2.479 256 Y HA 0.181 4.716 4.550 -0.025 0.000 0.283 256 Y C 0.051 175.609 175.900 -0.569 0.000 1.109 256 Y CA 0.167 58.095 58.100 -0.286 0.000 1.239 256 Y CB 0.546 38.841 38.460 -0.274 0.000 1.108 256 Y HN 0.434 nan 8.280 nan 0.000 0.548 257 W N -0.215 121.228 121.300 0.238 0.000 3.107 257 W HA 0.544 5.189 4.660 -0.025 0.000 0.331 257 W C -0.933 175.634 176.519 0.080 0.000 1.204 257 W CA -1.067 56.362 57.345 0.141 0.000 1.184 257 W CB 1.123 30.657 29.460 0.125 0.000 1.421 257 W HN -0.424 nan 8.180 nan 0.000 0.544 258 Q N 1.190 121.121 119.800 0.217 0.000 2.356 258 Q HA 0.729 5.053 4.340 -0.026 0.000 0.270 258 Q C -1.255 174.728 176.000 -0.028 0.000 1.058 258 Q CA -0.500 55.255 55.803 -0.080 0.000 0.802 258 Q CB 2.492 31.088 28.738 -0.236 0.000 1.303 258 Q HN 0.410 nan 8.270 nan 0.000 0.444 259 T N 2.630 117.125 114.554 -0.099 0.000 3.170 259 T HA 0.598 4.932 4.350 -0.026 0.000 0.315 259 T C 0.298 174.948 174.700 -0.083 0.000 0.967 259 T CA 0.680 62.748 62.100 -0.053 0.000 1.024 259 T CB 0.525 69.392 68.868 -0.002 0.000 1.018 259 T HN 1.194 nan 8.240 nan 0.000 0.449 260 G N 5.493 114.245 108.800 -0.079 0.000 2.561 260 G HA2 -0.285 3.660 3.960 -0.026 0.000 0.289 260 G HA3 -0.285 3.660 3.960 -0.026 0.000 0.289 260 G C 0.039 174.875 174.900 -0.106 0.000 1.169 260 G CA 0.857 45.916 45.100 -0.067 0.000 0.980 260 G HN 0.910 nan 8.290 nan 0.000 0.550 261 D N 0.019 120.375 120.400 -0.075 0.000 2.440 261 D HA 0.405 5.030 4.640 -0.026 0.000 0.216 261 D C 0.970 177.259 176.300 -0.017 0.000 1.150 261 D CA -0.088 53.875 54.000 -0.061 0.000 0.832 261 D CB 0.364 41.174 40.800 0.017 0.000 0.992 261 D HN 0.468 nan 8.370 nan 0.000 0.502 262 M N 1.300 120.868 119.600 -0.053 0.000 2.264 262 M HA 0.346 4.810 4.480 -0.026 0.000 0.352 262 M C -1.565 174.741 176.300 0.010 0.000 1.173 262 M CA -0.366 54.996 55.300 0.104 0.000 1.075 262 M CB 0.825 33.509 32.600 0.139 0.000 1.621 262 M HN -0.119 nan 8.290 nan 0.000 0.457 263 Y N 2.014 122.417 120.300 0.171 0.000 2.446 263 Y HA 0.465 4.999 4.550 -0.026 0.000 0.338 263 Y C -0.188 175.858 175.900 0.244 0.000 1.055 263 Y CA -0.774 57.437 58.100 0.185 0.000 1.101 263 Y CB 1.257 39.795 38.460 0.129 0.000 1.221 263 Y HN 0.574 nan 8.280 nan 0.000 0.460 264 Q N 1.356 121.420 119.800 0.441 0.000 2.347 264 Q HA 0.594 4.919 4.340 -0.026 0.000 0.262 264 Q C -0.104 176.169 176.000 0.455 0.000 0.980 264 Q CA -0.315 55.742 55.803 0.425 0.000 0.867 264 Q CB 1.188 30.183 28.738 0.428 0.000 1.242 264 Q HN 0.901 nan 8.270 nan 0.000 0.453 265 G N 2.777 111.812 108.800 0.392 0.000 2.695 265 G HA2 0.457 4.402 3.960 -0.026 0.000 0.213 265 G HA3 0.457 4.402 3.960 -0.026 0.000 0.213 265 G C -0.829 174.208 174.900 0.229 0.000 1.406 265 G CA -0.774 44.578 45.100 0.421 0.000 1.049 265 G HN 0.589 nan 8.290 nan 0.000 0.573 266 L N 1.115 122.458 121.223 0.201 0.000 2.287 266 L HA 0.452 4.777 4.340 -0.026 0.000 0.280 266 L C 1.309 178.212 176.870 0.054 0.000 1.055 266 L CA 0.402 55.243 54.840 0.002 0.000 0.863 266 L CB 0.461 42.531 42.059 0.019 0.000 1.245 266 L HN 1.043 nan 8.230 nan 0.000 0.432 267 G N 2.150 110.941 108.800 -0.014 0.000 3.909 267 G HA2 -0.293 3.652 3.960 -0.026 0.000 0.218 267 G HA3 -0.293 3.652 3.960 -0.026 0.000 0.218 267 G C -0.031 174.885 174.900 0.027 0.000 1.404 267 G CA -0.259 44.821 45.100 -0.035 0.000 0.905 267 G HN 0.499 nan 8.290 nan 0.000 0.589 268 W N 2.156 123.545 121.300 0.148 0.000 2.137 268 W HA 0.593 5.238 4.660 -0.025 0.000 0.344 268 W C 0.765 177.393 176.519 0.182 0.000 1.286 268 W CA -0.154 57.275 57.345 0.141 0.000 1.240 268 W CB 0.427 29.941 29.460 0.090 0.000 1.141 268 W HN 0.322 nan 8.180 nan 0.000 0.579 269 E N 1.409 121.929 120.200 0.533 0.000 2.238 269 E HA 0.497 4.832 4.350 -0.026 0.000 0.267 269 E C -0.881 175.974 176.600 0.425 0.000 0.887 269 E CA -1.068 55.611 56.400 0.465 0.000 0.769 269 E CB 1.683 31.664 29.700 0.468 0.000 1.187 269 E HN 0.158 nan 8.360 nan 0.000 0.416 270 M N 2.112 121.920 119.600 0.348 0.000 2.591 270 M HA 0.509 4.974 4.480 -0.026 0.000 0.306 270 M C -1.448 175.038 176.300 0.311 0.000 1.190 270 M CA -0.470 54.966 55.300 0.226 0.000 0.889 270 M CB 1.602 34.242 32.600 0.067 0.000 1.728 270 M HN 0.295 nan 8.290 nan 0.000 0.458 271 L N 1.029 122.397 121.223 0.242 0.000 2.401 271 L HA 0.470 4.795 4.340 -0.026 0.000 0.266 271 L C -0.848 176.143 176.870 0.201 0.000 0.991 271 L CA -0.487 54.513 54.840 0.267 0.000 0.818 271 L CB 2.119 44.280 42.059 0.170 0.000 1.321 271 L HN 0.590 nan 8.230 nan 0.000 0.413 272 D N 2.075 122.574 120.400 0.166 0.000 2.450 272 D HA -0.060 4.565 4.640 -0.026 0.000 0.247 272 D C -0.876 175.542 176.300 0.196 0.000 1.162 272 D CA 0.435 54.500 54.000 0.109 0.000 0.879 272 D CB 0.968 41.814 40.800 0.077 0.000 1.163 272 D HN 0.357 nan 8.370 nan 0.000 0.472 273 W N 5.345 126.674 121.300 0.049 0.000 2.496 273 W HA 0.285 4.929 4.660 -0.026 0.000 0.327 273 W C -2.394 174.160 176.519 0.058 0.000 1.086 273 W CA -1.966 55.436 57.345 0.095 0.000 1.222 273 W CB 1.274 30.809 29.460 0.124 0.000 1.304 273 W HN 0.228 nan 8.180 nan 0.000 0.547 274 P HA 0.109 nan 4.420 nan 0.000 0.272 274 P C -1.106 175.918 177.300 -0.460 0.000 1.223 274 P CA -0.038 62.275 63.100 -1.312 0.000 0.784 274 P CB 2.230 33.299 31.700 -1.052 0.000 0.923 275 V N 2.322 122.039 119.914 -0.328 0.000 2.864 275 V HA 0.366 4.470 4.120 -0.026 0.000 0.314 275 V C -0.601 175.301 176.094 -0.319 0.000 1.073 275 V CA -0.983 61.220 62.300 -0.162 0.000 0.956 275 V CB 1.916 33.715 31.823 -0.040 0.000 1.023 275 V HN 0.699 nan 8.190 nan 0.000 0.435 276 N N 6.759 125.261 118.700 -0.331 0.000 2.434 276 N HA 0.368 5.093 4.740 -0.026 0.000 0.272 276 N C -2.219 172.938 175.510 -0.587 0.000 1.040 276 N CA -1.959 50.839 53.050 -0.419 0.000 0.956 276 N CB 1.446 39.777 38.487 -0.260 0.000 1.108 276 N HN 0.345 nan 8.380 nan 0.000 0.481 277 P HA -0.233 nan 4.420 nan 0.000 0.218 277 P C 0.792 177.798 177.300 -0.489 0.000 1.146 277 P CA 1.418 63.953 63.100 -0.942 0.000 0.820 277 P CB 0.267 31.336 31.700 -1.051 0.000 0.778 278 D N -0.775 119.413 120.400 -0.354 0.000 2.117 278 D HA -0.106 4.519 4.640 -0.026 0.000 0.198 278 D C 1.960 178.149 176.300 -0.186 0.000 0.982 278 D CA 1.040 54.909 54.000 -0.219 0.000 0.828 278 D CB -1.098 39.600 40.800 -0.171 0.000 0.967 278 D HN 0.066 nan 8.370 nan 0.000 0.464 279 S N 0.038 115.611 115.700 -0.211 0.000 2.382 279 S HA -0.014 4.440 4.470 -0.026 0.000 0.228 279 S C 1.420 175.942 174.600 -0.131 0.000 1.027 279 S CA 0.451 58.559 58.200 -0.153 0.000 0.991 279 S CB -0.400 62.704 63.200 -0.159 0.000 0.823 279 S HN 0.348 nan 8.310 nan 0.000 0.469 288 I N 2.691 123.263 120.570 0.004 0.000 2.268 288 I HA 0.078 4.232 4.170 -0.026 0.000 0.298 288 I C 1.583 177.704 176.117 0.007 0.000 1.185 288 I CA 0.339 61.642 61.300 0.007 0.000 1.548 288 I CB 0.003 38.008 38.000 0.007 0.000 1.492 288 I HN 0.230 nan 8.210 nan 0.000 0.711 289 A N 6.550 129.374 122.820 0.007 0.000 2.171 289 A HA -0.134 4.170 4.320 -0.026 0.000 0.223 289 A C 0.999 178.588 177.584 0.009 0.000 1.166 289 A CA 1.464 53.504 52.037 0.006 0.000 0.668 289 A CB -0.224 18.780 19.000 0.008 0.000 0.807 289 A HN 0.666 nan 8.150 nan 0.000 0.475 290 L N -1.916 119.317 121.223 0.016 0.000 2.753 290 L HA 0.486 4.811 4.340 -0.026 0.000 0.259 290 L C -0.613 176.279 176.870 0.036 0.000 0.958 290 L CA -0.297 54.560 54.840 0.028 0.000 0.955 290 L CB 1.703 43.787 42.059 0.042 0.000 1.317 290 L HN 0.109 nan 8.230 nan 0.000 0.436 291 A N 2.605 125.441 122.820 0.027 0.000 2.273 291 A HA 0.875 5.180 4.320 -0.026 0.000 0.315 291 A C 0.042 177.643 177.584 0.027 0.000 1.256 291 A CA -0.291 51.759 52.037 0.023 0.000 0.851 291 A CB 1.253 20.258 19.000 0.007 0.000 1.172 291 A HN 0.690 nan 8.150 nan 0.000 0.508 292 A N 3.027 125.871 122.820 0.039 0.000 2.301 292 A HA 0.789 5.094 4.320 -0.026 0.000 0.298 292 A C 0.075 177.597 177.584 -0.104 0.000 1.185 292 A CA -0.469 51.570 52.037 0.003 0.000 0.830 292 A CB 0.421 19.491 19.000 0.116 0.000 1.112 292 A HN 0.725 nan 8.150 nan 0.000 0.508 293 R N 2.391 122.789 120.500 -0.169 0.000 2.538 293 R HA 0.536 4.860 4.340 -0.026 0.000 0.292 293 R C -2.978 173.186 176.300 -0.227 0.000 1.008 293 R CA -1.866 54.141 56.100 -0.156 0.000 0.896 293 R CB 2.307 32.559 30.300 -0.079 0.000 1.187 293 R HN 0.519 nan 8.270 nan 0.000 0.440 294 P HA 0.123 nan 4.420 nan 0.000 0.272 294 P C -0.677 176.546 177.300 -0.128 0.000 1.223 294 P CA -0.259 62.707 63.100 -0.224 0.000 0.784 294 P CB 1.002 32.596 31.700 -0.178 0.000 0.923 295 V N -1.290 118.565 119.914 -0.099 0.000 2.864 295 V HA 0.690 4.795 4.120 -0.026 0.000 0.314 295 V C -0.332 175.856 176.094 0.157 0.000 1.073 295 V CA -1.360 60.959 62.300 0.032 0.000 0.956 295 V CB 1.819 33.648 31.823 0.009 0.000 1.023 295 V HN 0.445 nan 8.190 nan 0.000 0.435 296 K N 2.689 123.219 120.400 0.216 0.000 2.206 296 K HA 0.822 5.126 4.320 -0.026 0.000 0.264 296 K C -0.139 176.646 176.600 0.309 0.000 0.967 296 K CA 0.127 56.532 56.287 0.197 0.000 0.844 296 K CB 1.431 33.985 32.500 0.089 0.000 1.099 296 K HN 1.318 nan 8.250 nan 0.000 0.441 297 A N 5.208 128.181 122.820 0.254 0.000 2.401 297 A HA 0.404 4.709 4.320 -0.026 0.000 0.259 297 A C -0.255 177.270 177.584 -0.098 0.000 1.103 297 A CA -0.566 51.451 52.037 -0.033 0.000 0.789 297 A CB -0.090 18.864 19.000 -0.077 0.000 1.035 297 A HN 0.818 nan 8.150 nan 0.000 0.491 298 I N 2.727 123.165 120.570 -0.219 0.000 2.307 298 I HA 0.201 4.356 4.170 -0.026 0.000 0.287 298 I C -0.224 175.794 176.117 -0.165 0.000 1.054 298 I CA 0.084 61.308 61.300 -0.126 0.000 1.218 298 I CB 0.997 38.944 38.000 -0.089 0.000 1.398 298 I HN 0.509 nan 8.210 nan 0.000 0.475 299 T N 6.745 121.238 114.554 -0.103 0.000 2.788 299 T HA 0.421 4.755 4.350 -0.026 0.000 0.296 299 T C -1.618 173.045 174.700 -0.062 0.000 1.009 299 T CA -0.925 61.123 62.100 -0.088 0.000 0.949 299 T CB 1.042 69.874 68.868 -0.059 0.000 0.946 299 T HN 0.480 nan 8.240 nan 0.000 0.453 300 P HA 0.505 nan 4.420 nan 0.000 0.281 300 P C -3.038 174.182 177.300 -0.134 0.000 1.281 300 P CA -2.043 61.002 63.100 -0.091 0.000 0.811 300 P CB -0.002 31.658 31.700 -0.066 0.000 1.154 301 P HA 0.058 nan 4.420 nan 0.000 0.264 301 P C -0.264 176.876 177.300 -0.266 0.000 1.193 301 P CA 0.444 63.349 63.100 -0.325 0.000 0.763 301 P CB -0.163 31.179 31.700 -0.597 0.000 0.810 302 T N 5.980 120.398 114.554 -0.226 0.000 2.888 302 T HA 0.171 4.506 4.350 -0.026 0.000 0.301 302 T C -2.042 172.543 174.700 -0.192 0.000 1.001 302 T CA -0.804 61.194 62.100 -0.170 0.000 1.147 302 T CB -0.289 68.495 68.868 -0.141 0.000 0.931 302 T HN 0.264 nan 8.240 nan 0.000 0.541 303 P HA 0.225 nan 4.420 nan 0.000 0.269 303 P C -0.467 176.760 177.300 -0.122 0.000 1.215 303 P CA -0.337 62.687 63.100 -0.126 0.000 0.780 303 P CB 0.338 31.985 31.700 -0.089 0.000 0.898 304 A N 2.577 125.334 122.820 -0.105 0.000 2.600 304 A HA 0.008 4.313 4.320 -0.026 0.000 0.244 304 A C 0.091 177.612 177.584 -0.105 0.000 1.016 304 A CA 0.474 52.451 52.037 -0.101 0.000 0.778 304 A CB -0.686 18.268 19.000 -0.077 0.000 0.920 304 A HN 0.364 nan 8.150 nan 0.000 0.513 305 V N 6.164 126.004 119.914 -0.124 0.000 2.350 305 V HA 0.174 4.278 4.120 -0.026 0.000 0.276 305 V C 1.474 177.512 176.094 -0.094 0.000 1.028 305 V CA -0.728 61.505 62.300 -0.111 0.000 0.860 305 V CB 1.090 32.827 31.823 -0.143 0.000 0.990 305 V HN 1.022 nan 8.190 nan 0.000 0.453 306 R N 4.058 124.515 120.500 -0.071 0.000 2.113 306 R HA -0.149 4.176 4.340 -0.026 0.000 0.244 306 R C 1.649 177.921 176.300 -0.046 0.000 1.142 306 R CA 1.720 57.782 56.100 -0.063 0.000 0.953 306 R CB -0.769 29.503 30.300 -0.046 0.000 0.860 306 R HN 0.783 nan 8.270 nan 0.000 0.438 307 A N 1.438 124.261 122.820 0.005 0.000 2.604 307 A HA 0.182 4.486 4.320 -0.026 0.000 0.248 307 A C -0.107 177.563 177.584 0.143 0.000 1.466 307 A CA 0.045 52.149 52.037 0.112 0.000 1.222 307 A CB -0.241 18.841 19.000 0.138 0.000 0.945 307 A HN 0.119 nan 8.150 nan 0.000 0.600 308 S N -0.491 115.224 115.700 0.026 0.000 2.704 308 S HA 0.598 5.052 4.470 -0.026 0.000 0.305 308 S C -0.717 173.891 174.600 0.013 0.000 1.107 308 S CA -0.570 57.643 58.200 0.022 0.000 0.993 308 S CB 1.120 64.246 63.200 -0.125 0.000 1.110 308 S HN 0.654 nan 8.310 nan 0.000 0.534 309 W N 2.630 123.862 121.300 -0.113 0.000 2.413 309 W HA 0.532 5.177 4.660 -0.026 0.000 0.308 309 W C -2.065 174.250 176.519 -0.340 0.000 0.997 309 W CA -0.733 56.497 57.345 -0.193 0.000 1.447 309 W CB 0.358 29.839 29.460 0.035 0.000 1.263 309 W HN 0.281 nan 8.180 nan 0.000 0.416 310 V N 7.716 127.129 119.914 -0.834 0.000 2.383 310 V HA 0.357 4.462 4.120 -0.026 0.000 0.275 310 V C 0.306 175.951 176.094 -0.748 0.000 1.036 310 V CA 0.035 61.833 62.300 -0.836 0.000 0.889 310 V CB 0.703 31.600 31.823 -1.545 0.000 0.985 310 V HN 0.661 nan 8.190 nan 0.000 0.459 311 H N 2.989 121.948 119.070 -0.184 0.000 2.928 311 H HA 0.897 5.438 4.556 -0.025 0.000 0.285 311 H C -0.958 174.567 175.328 0.328 0.000 1.438 311 H CA -1.389 54.657 56.048 -0.003 0.000 1.176 311 H CB 2.131 31.926 29.762 0.056 0.000 1.864 311 H HN 0.441 nan 8.280 nan 0.000 0.567 312 K N 0.974 121.405 120.400 0.052 0.000 2.594 312 K HA 0.209 4.514 4.320 -0.026 0.000 0.262 312 K C -1.441 175.201 176.600 0.070 0.000 0.954 312 K CA -0.053 56.248 56.287 0.023 0.000 0.917 312 K CB 1.828 34.367 32.500 0.065 0.000 1.343 312 K HN 0.949 nan 8.250 nan 0.000 0.428 313 T N 0.031 114.674 114.554 0.148 0.000 2.849 313 T HA 0.929 5.263 4.350 -0.026 0.000 0.276 313 T C 0.390 175.185 174.700 0.159 0.000 0.971 313 T CA -0.266 61.987 62.100 0.255 0.000 0.949 313 T CB 1.573 70.548 68.868 0.178 0.000 1.093 313 T HN 0.870 nan 8.240 nan 0.000 0.545 314 G N -1.234 107.658 108.800 0.153 0.000 2.429 314 G HA2 0.673 4.618 3.960 -0.026 0.000 0.300 314 G HA3 0.673 4.618 3.960 -0.026 0.000 0.300 314 G C -1.437 173.551 174.900 0.147 0.000 1.598 314 G CA -0.334 44.850 45.100 0.141 0.000 0.863 314 G HN 1.230 nan 8.290 nan 0.000 0.614 315 A N -0.074 122.829 122.820 0.138 0.000 2.599 315 A HA 1.058 5.362 4.320 -0.026 0.000 0.290 315 A C -0.053 177.622 177.584 0.152 0.000 1.101 315 A CA 0.301 52.434 52.037 0.160 0.000 0.674 315 A CB 1.601 20.668 19.000 0.111 0.000 1.277 315 A HN 2.324 nan 8.150 nan 0.000 0.419 316 T N -3.132 111.544 114.554 0.202 0.000 2.696 316 T HA 0.609 4.943 4.350 -0.026 0.000 0.291 316 T C 1.248 176.061 174.700 0.189 0.000 1.095 316 T CA 0.217 62.423 62.100 0.178 0.000 1.026 316 T CB 0.895 69.921 68.868 0.264 0.000 1.390 316 T HN 1.811 nan 8.240 nan 0.000 0.513 317 G N -0.032 108.865 108.800 0.161 0.000 2.469 317 G HA2 0.109 4.054 3.960 -0.026 0.000 0.219 317 G HA3 0.109 4.054 3.960 -0.026 0.000 0.219 317 G C 1.209 176.201 174.900 0.154 0.000 1.150 317 G CA 0.833 46.012 45.100 0.133 0.000 0.763 317 G HN 1.244 nan 8.290 nan 0.000 0.561 318 G N -1.375 107.561 108.800 0.227 0.000 3.159 318 G HA2 0.464 4.409 3.960 -0.026 0.000 0.232 318 G HA3 0.464 4.409 3.960 -0.026 0.000 0.232 318 G C -0.364 174.515 174.900 -0.035 0.000 1.116 318 G CA -0.463 44.682 45.100 0.074 0.000 0.767 318 G HN 0.204 nan 8.290 nan 0.000 0.547 319 F N -0.342 119.743 119.950 0.226 0.000 2.576 319 F HA 0.687 5.198 4.527 -0.026 0.000 0.313 319 F C 0.346 176.298 175.800 0.252 0.000 1.078 319 F CA -1.232 56.942 58.000 0.290 0.000 0.921 319 F CB 2.379 41.575 39.000 0.326 0.000 1.232 319 F HN 0.003 nan 8.300 nan 0.000 0.459 320 G N 0.672 109.758 108.800 0.477 0.000 2.609 320 G HA2 0.593 4.538 3.960 -0.026 0.000 0.308 320 G HA3 0.593 4.538 3.960 -0.026 0.000 0.308 320 G C -1.393 173.699 174.900 0.320 0.000 1.369 320 G CA -0.693 44.585 45.100 0.297 0.000 0.958 320 G HN 0.783 nan 8.290 nan 0.000 0.499 321 S N 0.765 116.614 115.700 0.249 0.000 2.618 321 S HA 0.836 5.290 4.470 -0.026 0.000 0.277 321 S C -1.653 173.143 174.600 0.327 0.000 1.138 321 S CA -0.949 57.417 58.200 0.277 0.000 0.844 321 S CB 2.378 65.734 63.200 0.261 0.000 1.127 321 S HN 1.119 nan 8.310 nan 0.000 0.474 322 Y N 0.138 120.539 120.300 0.169 0.000 2.480 322 Y HA 0.610 5.144 4.550 -0.026 0.000 0.329 322 Y C -1.974 174.065 175.900 0.232 0.000 1.127 322 Y CA -0.719 57.492 58.100 0.185 0.000 1.037 322 Y CB 1.661 40.228 38.460 0.178 0.000 1.320 322 Y HN 0.789 nan 8.280 nan 0.000 0.446 323 V N 4.641 124.357 119.914 -0.330 0.000 2.588 323 V HA 0.966 5.071 4.120 -0.026 0.000 0.304 323 V C -0.797 175.080 176.094 -0.361 0.000 1.042 323 V CA -0.295 61.931 62.300 -0.123 0.000 0.877 323 V CB 1.448 33.426 31.823 0.259 0.000 0.996 323 V HN 0.965 nan 8.190 nan 0.000 0.425 324 A N 4.971 127.626 122.820 -0.276 0.000 2.488 324 A HA 1.013 5.317 4.320 -0.026 0.000 0.298 324 A C -1.278 176.045 177.584 -0.436 0.000 1.044 324 A CA -0.497 51.228 52.037 -0.519 0.000 0.693 324 A CB 1.697 20.360 19.000 -0.562 0.000 1.272 324 A HN 1.502 nan 8.150 nan 0.000 0.402 325 F N -0.159 119.321 119.950 -0.784 0.000 2.650 325 F HA 0.769 5.280 4.527 -0.026 0.000 0.310 325 F C -1.654 173.738 175.800 -0.679 0.000 1.112 325 F CA -1.191 56.419 58.000 -0.650 0.000 0.986 325 F CB 1.012 39.697 39.000 -0.524 0.000 1.285 325 F HN 0.313 nan 8.300 nan 0.000 0.440 326 I N 4.947 125.274 120.570 -0.404 0.000 2.371 326 I HA 0.313 4.468 4.170 -0.026 0.000 0.282 326 I C -1.603 174.371 176.117 -0.238 0.000 1.031 326 I CA -2.014 59.006 61.300 -0.466 0.000 1.180 326 I CB 1.664 39.221 38.000 -0.739 0.000 1.336 326 I HN 0.454 nan 8.210 nan 0.000 0.467 327 P HA -0.246 nan 4.420 nan 0.000 0.216 327 P C 1.254 178.476 177.300 -0.130 0.000 1.153 327 P CA 1.502 64.556 63.100 -0.075 0.000 0.858 327 P CB 0.420 32.093 31.700 -0.045 0.000 0.789 328 E N -0.129 119.987 120.200 -0.140 0.000 2.077 328 E HA -0.174 4.160 4.350 -0.026 0.000 0.193 328 E C 1.577 178.097 176.600 -0.133 0.000 0.989 328 E CA 1.038 57.374 56.400 -0.107 0.000 0.800 328 E CB -0.006 29.663 29.700 -0.052 0.000 0.746 328 E HN 0.070 nan 8.360 nan 0.000 0.452 329 K N 0.404 120.677 120.400 -0.212 0.000 2.444 329 K HA -0.000 4.305 4.320 -0.026 0.000 0.193 329 K C -0.022 176.440 176.600 -0.229 0.000 1.024 329 K CA 0.252 56.408 56.287 -0.219 0.000 1.077 329 K CB 0.165 32.487 32.500 -0.297 0.000 0.833 329 K HN 0.206 nan 8.250 nan 0.000 0.517 330 E N 0.405 120.483 120.200 -0.203 0.000 2.586 330 E HA -0.238 4.097 4.350 -0.026 0.000 0.259 330 E C -0.555 175.919 176.600 -0.209 0.000 1.107 330 E CA 0.217 56.503 56.400 -0.190 0.000 0.754 330 E CB -1.193 28.404 29.700 -0.172 0.000 1.335 330 E HN 0.036 nan 8.360 nan 0.000 0.411 331 L N -0.340 120.747 121.223 -0.227 0.000 2.322 331 L HA 0.859 5.184 4.340 -0.026 0.000 0.269 331 L C 0.299 177.065 176.870 -0.173 0.000 1.012 331 L CA 0.452 55.167 54.840 -0.209 0.000 0.815 331 L CB 2.034 43.932 42.059 -0.267 0.000 1.295 331 L HN 0.049 nan 8.230 nan 0.000 0.438 332 G N 3.051 111.782 108.800 -0.116 0.000 2.519 332 G HA2 0.478 4.423 3.960 -0.026 0.000 0.292 332 G HA3 0.478 4.423 3.960 -0.026 0.000 0.292 332 G C -2.271 172.613 174.900 -0.027 0.000 1.507 332 G CA -0.369 44.677 45.100 -0.091 0.000 0.806 332 G HN 0.787 nan 8.290 nan 0.000 0.523 333 I N -0.202 120.363 120.570 -0.008 0.000 2.994 333 I HA 0.805 4.960 4.170 -0.026 0.000 0.306 333 I C -1.260 174.924 176.117 0.110 0.000 1.195 333 I CA -1.219 60.127 61.300 0.076 0.000 1.001 333 I CB 2.402 40.471 38.000 0.116 0.000 1.244 333 I HN 0.442 nan 8.210 nan 0.000 0.437 334 V N 6.093 126.108 119.914 0.168 0.000 2.808 334 V HA 0.515 4.620 4.120 -0.026 0.000 0.308 334 V C -0.772 175.457 176.094 0.224 0.000 1.099 334 V CA -0.472 61.943 62.300 0.192 0.000 0.920 334 V CB 2.057 33.999 31.823 0.198 0.000 1.014 334 V HN 0.632 nan 8.190 nan 0.000 0.425 335 M N 6.083 125.829 119.600 0.243 0.000 2.204 335 M HA 0.637 5.102 4.480 -0.026 0.000 0.293 335 M C -1.538 174.864 176.300 0.170 0.000 0.994 335 M CA -0.274 55.168 55.300 0.236 0.000 0.925 335 M CB 2.189 34.978 32.600 0.315 0.000 1.577 335 M HN 0.357 nan 8.290 nan 0.000 0.439 336 L N 2.862 124.085 121.223 -0.000 0.000 2.404 336 L HA 0.925 5.250 4.340 -0.026 0.000 0.272 336 L C -0.552 176.172 176.870 -0.243 0.000 0.980 336 L CA -0.616 54.085 54.840 -0.232 0.000 0.836 336 L CB 1.767 43.371 42.059 -0.758 0.000 1.238 336 L HN 0.824 nan 8.230 nan 0.000 0.408 337 A N 2.144 125.121 122.820 0.262 0.000 2.423 337 A HA 0.688 4.993 4.320 -0.026 0.000 0.304 337 A C -0.358 177.645 177.584 0.698 0.000 1.104 337 A CA -0.707 51.617 52.037 0.478 0.000 0.757 337 A CB 1.260 20.491 19.000 0.384 0.000 1.313 337 A HN 0.746 nan 8.150 nan 0.000 0.423 338 N N 1.314 120.327 118.700 0.522 0.000 2.671 338 N HA 0.227 4.951 4.740 -0.026 0.000 0.303 338 N C -0.702 174.782 175.510 -0.043 0.000 1.351 338 N CA -0.252 52.761 53.050 -0.062 0.000 0.991 338 N CB 0.606 38.992 38.487 -0.169 0.000 1.307 338 N HN 0.413 nan 8.380 nan 0.000 0.512 339 K N 0.635 121.124 120.400 0.149 0.000 2.561 339 K HA 0.197 4.502 4.320 -0.026 0.000 0.254 339 K C -1.755 175.035 176.600 0.317 0.000 0.942 339 K CA -0.418 55.982 56.287 0.187 0.000 0.818 339 K CB 1.637 34.239 32.500 0.171 0.000 1.306 339 K HN 0.157 nan 8.250 nan 0.000 0.435 340 N N 4.033 122.882 118.700 0.248 0.000 2.415 340 N HA 0.139 4.864 4.740 -0.026 0.000 0.246 340 N C -1.134 174.529 175.510 0.256 0.000 1.078 340 N CA 0.131 53.319 53.050 0.229 0.000 0.942 340 N CB -0.103 38.477 38.487 0.154 0.000 1.140 340 N HN 0.420 nan 8.380 nan 0.000 0.501 341 Y N 1.573 121.926 120.300 0.088 0.000 2.570 341 Y HA 0.696 5.230 4.550 -0.027 0.000 0.345 341 Y C -2.641 173.289 175.900 0.050 0.000 1.014 341 Y CA -3.179 54.957 58.100 0.060 0.000 1.063 341 Y CB -0.331 38.160 38.460 0.050 0.000 1.272 341 Y HN 0.306 nan 8.280 nan 0.000 0.477 342 P HA -0.104 nan 4.420 nan 0.000 0.255 342 P C 0.361 177.546 177.300 -0.193 0.000 1.141 342 P CA 0.769 63.843 63.100 -0.043 0.000 0.767 342 P CB 0.535 32.268 31.700 0.055 0.000 0.726 343 N N 5.073 123.670 118.700 -0.172 0.000 2.137 343 N HA -0.153 4.571 4.740 -0.026 0.000 0.190 343 N C -0.829 174.584 175.510 -0.161 0.000 1.017 343 N CA 1.817 54.755 53.050 -0.187 0.000 0.859 343 N CB -1.439 36.992 38.487 -0.094 0.000 1.002 343 N HN 0.442 nan 8.380 nan 0.000 0.428 344 P HA -0.054 nan 4.420 nan 0.000 0.215 344 P C 1.108 178.388 177.300 -0.034 0.000 1.153 344 P CA 1.478 64.546 63.100 -0.054 0.000 0.853 344 P CB -0.072 31.613 31.700 -0.025 0.000 0.788 345 A N -0.221 122.604 122.820 0.009 0.000 1.972 345 A HA -0.205 4.100 4.320 -0.026 0.000 0.219 345 A C 2.172 179.812 177.584 0.094 0.000 1.169 345 A CA 1.322 53.414 52.037 0.092 0.000 0.635 345 A CB -0.910 18.219 19.000 0.214 0.000 0.810 345 A HN 0.096 nan 8.150 nan 0.000 0.446 346 R N -0.625 119.858 120.500 -0.029 0.000 2.070 346 R HA -0.089 4.236 4.340 -0.026 0.000 0.232 346 R C 1.993 178.168 176.300 -0.208 0.000 1.138 346 R CA 1.573 57.606 56.100 -0.111 0.000 0.936 346 R CB -0.814 29.264 30.300 -0.371 0.000 0.839 346 R HN 0.347 nan 8.270 nan 0.000 0.429 347 V N 1.733 121.451 119.914 -0.327 0.000 2.392 347 V HA -0.254 3.851 4.120 -0.026 0.000 0.249 347 V C 1.857 178.009 176.094 0.097 0.000 1.059 347 V CA 2.111 64.325 62.300 -0.143 0.000 1.051 347 V CB -0.588 31.198 31.823 -0.061 0.000 0.658 347 V HN 0.321 nan 8.190 nan 0.000 0.455 348 D N 0.420 120.860 120.400 0.067 0.000 2.078 348 D HA -0.153 4.472 4.640 -0.026 0.000 0.193 348 D C 2.192 178.622 176.300 0.217 0.000 0.990 348 D CA 1.647 55.727 54.000 0.133 0.000 0.827 348 D CB -0.264 40.587 40.800 0.084 0.000 0.975 348 D HN 0.331 nan 8.370 nan 0.000 0.451 349 A N 0.514 123.432 122.820 0.162 0.000 1.958 349 A HA -0.130 4.175 4.320 -0.026 0.000 0.221 349 A C 2.347 180.062 177.584 0.219 0.000 1.178 349 A CA 2.703 54.833 52.037 0.155 0.000 0.642 349 A CB -1.178 17.895 19.000 0.120 0.000 0.816 349 A HN 0.354 nan 8.150 nan 0.000 0.453 350 A N -1.160 121.849 122.820 0.316 0.000 1.858 350 A HA -0.182 4.123 4.320 -0.026 0.000 0.216 350 A C 2.143 180.035 177.584 0.514 0.000 1.190 350 A CA 1.453 53.772 52.037 0.471 0.000 0.617 350 A CB -1.033 18.427 19.000 0.765 0.000 0.827 350 A HN 0.886 nan 8.150 nan 0.000 0.443 351 W N 0.616 122.126 121.300 0.350 0.000 2.335 351 W HA -0.211 4.434 4.660 -0.026 0.000 0.311 351 W C 2.012 178.650 176.519 0.197 0.000 1.213 351 W CA 2.202 59.699 57.345 0.253 0.000 1.274 351 W CB -0.358 29.133 29.460 0.052 0.000 1.148 351 W HN 0.386 nan 8.180 nan 0.000 0.498 352 Q N 0.625 120.535 119.800 0.183 0.000 2.061 352 Q HA -0.214 4.110 4.340 -0.026 0.000 0.204 352 Q C 2.261 178.240 176.000 -0.034 0.000 0.984 352 Q CA 2.205 58.036 55.803 0.046 0.000 0.846 352 Q CB -0.961 27.851 28.738 0.123 0.000 0.902 352 Q HN 0.485 nan 8.270 nan 0.000 0.421 353 I N 0.379 120.965 120.570 0.027 0.000 2.072 353 I HA -0.298 3.857 4.170 -0.026 0.000 0.235 353 I C 2.439 178.539 176.117 -0.028 0.000 1.058 353 I CA 0.957 62.257 61.300 -0.000 0.000 1.320 353 I CB -0.477 37.536 38.000 0.023 0.000 1.047 353 I HN 0.120 nan 8.210 nan 0.000 0.397 354 L N 0.542 121.766 121.223 0.002 0.000 1.990 354 L HA -0.313 4.012 4.340 -0.026 0.000 0.213 354 L C 2.482 179.273 176.870 -0.131 0.000 1.072 354 L CA 2.055 56.875 54.840 -0.032 0.000 0.755 354 L CB -1.039 41.051 42.059 0.052 0.000 0.889 354 L HN 0.515 nan 8.230 nan 0.000 0.432 355 N N 0.578 119.072 118.700 -0.344 0.000 2.205 355 N HA -0.179 4.545 4.740 -0.026 0.000 0.186 355 N C 1.608 177.010 175.510 -0.180 0.000 1.015 355 N CA 1.242 54.045 53.050 -0.411 0.000 0.862 355 N CB 0.127 37.952 38.487 -1.103 0.000 0.986 355 N HN 0.325 nan 8.380 nan 0.000 0.429 356 A N 0.488 123.221 122.820 -0.145 0.000 2.248 356 A HA 0.076 4.381 4.320 -0.026 0.000 0.210 356 A C 1.335 178.916 177.584 -0.005 0.000 1.174 356 A CA 0.406 52.410 52.037 -0.056 0.000 0.750 356 A CB -0.109 18.865 19.000 -0.044 0.000 0.780 356 A HN 0.380 nan 8.150 nan 0.000 0.478 357 L N -1.122 120.106 121.223 0.010 0.000 3.289 357 L HA 0.502 4.826 4.340 -0.026 0.000 0.291 357 L C 0.552 177.451 176.870 0.048 0.000 1.279 357 L CA 0.253 55.148 54.840 0.092 0.000 1.025 357 L CB -0.568 41.600 42.059 0.182 0.000 1.413 357 L HN 0.573 nan 8.230 nan 0.000 0.593 358 Q N 0.000 119.823 119.800 0.039 0.000 2.315 358 Q HA 0.000 4.325 4.340 -0.026 0.000 0.214 358 Q CA 0.000 55.847 55.803 0.074 0.000 1.022 358 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 358 Q HN 0.000 nan 8.270 nan 0.000 0.481