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 3gvb_1_A DATA FIRST_RESID 4 DATA SEQUENCE APQQINDIVH RTITPLIEQQ KIPGMAVAVI YQGKPYYFTW GYADIAKKQP DATA SEQUENCE VTQQTLFELG SVSKTFTGVL GGDAIARGEI KLSDPTTKYW PELTAKQWNG DATA SEQUENCE ITLLHLATYT AGGLPLQVPD EVKSSSDLLR FYQNWQPAWA PGTQRLYANS DATA SEQUENCE SIGLFGALAV KPSGLSFEQA MQTRVFQPLK LNHTWINVPP AEEKNYAWGY DATA SEQUENCE REGKAVHVSP GALDAEAYGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPVNPDSI INGSDNKIAL AARPVKAITP DATA SEQUENCE PTPAVRASWV HKTGATGGFG SYVAFIPEKE LGIVMLANKN YPNPARVDAA DATA SEQUENCE WQILNALQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.492 177.584 -0.153 0.000 1.274 4 A CA 0.000 51.977 52.037 -0.101 0.000 0.836 4 A CB 0.000 18.943 19.000 -0.096 0.000 0.831 5 P HA 0.220 nan 4.420 nan 0.000 0.265 5 P C 0.753 177.956 177.300 -0.162 0.000 1.193 5 P CA -0.003 62.959 63.100 -0.229 0.000 0.765 5 P CB 0.645 32.135 31.700 -0.350 0.000 0.823 6 Q N 1.838 121.583 119.800 -0.091 0.000 2.135 6 Q HA -0.277 4.065 4.340 0.002 0.000 0.204 6 Q C 1.952 177.921 176.000 -0.053 0.000 0.981 6 Q CA 1.497 57.273 55.803 -0.045 0.000 0.856 6 Q CB -0.024 28.697 28.738 -0.028 0.000 0.902 6 Q HN 0.534 nan 8.270 nan 0.000 0.425 7 Q N 0.101 119.844 119.800 -0.094 0.000 2.061 7 Q HA -0.203 4.138 4.340 0.002 0.000 0.204 7 Q C 1.957 177.889 176.000 -0.113 0.000 0.984 7 Q CA 1.739 57.483 55.803 -0.098 0.000 0.846 7 Q CB -0.114 28.549 28.738 -0.124 0.000 0.902 7 Q HN 0.522 nan 8.270 nan 0.000 0.421 8 I N 0.615 121.079 120.570 -0.176 0.000 2.202 8 I HA -0.272 3.900 4.170 0.002 0.000 0.242 8 I C 2.300 178.388 176.117 -0.049 0.000 1.091 8 I CA 1.322 62.529 61.300 -0.155 0.000 1.368 8 I CB -0.501 37.330 38.000 -0.282 0.000 1.058 8 I HN 0.339 nan 8.210 nan 0.000 0.410 9 N N 1.176 119.918 118.700 0.071 0.000 2.037 9 N HA -0.255 4.486 4.740 0.002 0.000 0.196 9 N C 1.485 177.095 175.510 0.166 0.000 1.034 9 N CA 2.204 55.396 53.050 0.237 0.000 0.861 9 N CB -0.041 38.588 38.487 0.237 0.000 1.039 9 N HN 0.204 nan 8.380 nan 0.000 0.427 10 D N -0.100 120.344 120.400 0.073 0.000 2.084 10 D HA -0.132 4.510 4.640 0.002 0.000 0.194 10 D C 1.929 178.248 176.300 0.032 0.000 0.990 10 D CA 0.759 54.795 54.000 0.061 0.000 0.826 10 D CB -0.520 40.294 40.800 0.024 0.000 0.971 10 D HN 0.340 nan 8.370 nan 0.000 0.453 11 I N 0.526 121.084 120.570 -0.020 0.000 2.286 11 I HA -0.213 3.958 4.170 0.002 0.000 0.248 11 I C 2.116 178.191 176.117 -0.070 0.000 1.115 11 I CA 0.883 62.164 61.300 -0.032 0.000 1.392 11 I CB -0.056 37.922 38.000 -0.038 0.000 1.065 11 I HN -0.175 nan 8.210 nan 0.000 0.418 12 V N 0.167 119.974 119.914 -0.179 0.000 2.244 12 V HA -0.335 3.786 4.120 0.002 0.000 0.244 12 V C 2.377 178.345 176.094 -0.211 0.000 1.042 12 V CA 2.435 64.538 62.300 -0.328 0.000 1.006 12 V CB -1.073 30.207 31.823 -0.904 0.000 0.641 12 V HN 0.470 nan 8.190 nan 0.000 0.446 13 H N -0.133 118.906 119.070 -0.052 0.000 2.353 13 H HA -0.080 4.477 4.556 0.002 0.000 0.300 13 H C 2.493 177.849 175.328 0.046 0.000 1.090 13 H CA 1.619 57.739 56.048 0.120 0.000 1.327 13 H CB -0.067 29.785 29.762 0.150 0.000 1.383 13 H HN 0.266 nan 8.280 nan 0.000 0.508 14 R N -0.577 119.995 120.500 0.121 0.000 2.235 14 R HA -0.027 4.314 4.340 0.002 0.000 0.213 14 R C 1.573 177.883 176.300 0.016 0.000 1.059 14 R CA 1.485 57.622 56.100 0.063 0.000 0.997 14 R CB 0.207 30.537 30.300 0.050 0.000 0.884 14 R HN 0.286 nan 8.270 nan 0.000 0.462 15 T N 0.400 114.945 114.554 -0.015 0.000 2.953 15 T HA 0.105 4.457 4.350 0.002 0.000 0.247 15 T C 1.681 176.317 174.700 -0.106 0.000 1.029 15 T CA 0.400 62.479 62.100 -0.035 0.000 1.144 15 T CB 0.204 69.063 68.868 -0.014 0.000 0.870 15 T HN -0.013 nan 8.240 nan 0.000 0.446 16 I N 1.869 122.319 120.570 -0.199 0.000 2.406 16 I HA -0.050 4.122 4.170 0.002 0.000 0.249 16 I C 2.574 178.395 176.117 -0.493 0.000 1.122 16 I CA 1.227 62.272 61.300 -0.424 0.000 1.431 16 I CB -1.721 35.824 38.000 -0.758 0.000 1.087 16 I HN 0.228 nan 8.210 nan 0.000 0.424 17 T N 2.381 116.739 114.554 -0.327 0.000 2.652 17 T HA -0.099 4.252 4.350 0.002 0.000 0.267 17 T C -0.242 174.365 174.700 -0.155 0.000 1.039 17 T CA 1.858 63.832 62.100 -0.211 0.000 1.153 17 T CB -1.262 67.629 68.868 0.037 0.000 0.863 17 T HN 0.223 nan 8.240 nan 0.000 0.428 18 P HA -0.005 nan 4.420 nan 0.000 0.217 18 P C 1.618 178.851 177.300 -0.112 0.000 1.150 18 P CA 0.507 63.560 63.100 -0.078 0.000 0.832 18 P CB -0.167 31.507 31.700 -0.044 0.000 0.787 19 L N -0.547 120.583 121.223 -0.155 0.000 2.012 19 L HA -0.163 4.179 4.340 0.002 0.000 0.210 19 L C 2.202 178.921 176.870 -0.251 0.000 1.073 19 L CA 1.843 56.570 54.840 -0.188 0.000 0.748 19 L CB -1.162 40.771 42.059 -0.210 0.000 0.891 19 L HN -0.141 nan 8.230 nan 0.000 0.431 20 I N -0.597 119.795 120.570 -0.297 0.000 2.226 20 I HA -0.257 3.914 4.170 0.002 0.000 0.245 20 I C 2.505 178.527 176.117 -0.159 0.000 1.100 20 I CA 1.366 62.506 61.300 -0.266 0.000 1.374 20 I CB -0.374 37.444 38.000 -0.303 0.000 1.057 20 I HN 0.362 nan 8.210 nan 0.000 0.413 21 E N 1.106 121.234 120.200 -0.121 0.000 2.051 21 E HA -0.282 4.069 4.350 0.002 0.000 0.192 21 E C 2.097 178.659 176.600 -0.063 0.000 0.991 21 E CA 1.620 57.979 56.400 -0.069 0.000 0.799 21 E CB -0.323 29.349 29.700 -0.046 0.000 0.748 21 E HN 0.462 nan 8.360 nan 0.000 0.449 22 Q N -0.697 119.060 119.800 -0.072 0.000 2.084 22 Q HA -0.160 4.181 4.340 0.002 0.000 0.202 22 Q C 1.518 177.488 176.000 -0.051 0.000 0.978 22 Q CA 1.416 57.189 55.803 -0.051 0.000 0.844 22 Q CB 0.078 28.789 28.738 -0.045 0.000 0.898 22 Q HN 0.248 nan 8.270 nan 0.000 0.426 23 Q N -0.038 119.706 119.800 -0.092 0.000 2.319 23 Q HA 0.051 4.393 4.340 0.002 0.000 0.202 23 Q C -0.230 175.729 176.000 -0.068 0.000 0.896 23 Q CA 0.217 55.970 55.803 -0.083 0.000 0.942 23 Q CB 0.718 29.338 28.738 -0.196 0.000 1.083 23 Q HN 0.220 nan 8.270 nan 0.000 0.510 24 K N 0.442 120.799 120.400 -0.073 0.000 3.150 24 K HA -0.167 4.155 4.320 0.002 0.000 0.267 24 K C -0.637 175.931 176.600 -0.053 0.000 1.028 24 K CA 0.301 56.557 56.287 -0.052 0.000 0.753 24 K CB -2.150 30.333 32.500 -0.029 0.000 1.288 24 K HN 0.264 nan 8.250 nan 0.000 0.473 25 I N 0.865 121.381 120.570 -0.090 0.000 2.452 25 I HA 0.045 4.217 4.170 0.002 0.000 0.287 25 I C -0.886 175.231 176.117 0.001 0.000 1.079 25 I CA -2.028 59.233 61.300 -0.064 0.000 1.387 25 I CB 0.929 38.826 38.000 -0.171 0.000 1.404 25 I HN 0.060 nan 8.210 nan 0.000 0.522 26 P HA 0.006 nan 4.420 nan 0.000 0.216 26 P C 0.388 177.797 177.300 0.182 0.000 1.153 26 P CA 0.523 63.646 63.100 0.039 0.000 0.844 26 P CB 0.314 31.941 31.700 -0.122 0.000 0.787 27 G N -1.072 107.875 108.800 0.245 0.000 2.719 27 G HA2 0.641 4.603 3.960 0.002 0.000 0.298 27 G HA3 0.641 4.603 3.960 0.002 0.000 0.298 27 G C -1.918 173.238 174.900 0.427 0.000 1.411 27 G CA -0.353 44.958 45.100 0.352 0.000 0.991 27 G HN 0.032 nan 8.290 nan 0.000 0.509 28 M N 1.859 121.731 119.600 0.455 0.000 2.371 28 M HA 0.818 5.300 4.480 0.002 0.000 0.287 28 M C -1.191 175.414 176.300 0.509 0.000 1.149 28 M CA -0.431 55.100 55.300 0.385 0.000 0.929 28 M CB 2.227 34.942 32.600 0.193 0.000 1.683 28 M HN 1.154 nan 8.290 nan 0.000 0.470 29 A N 3.684 126.658 122.820 0.257 0.000 2.355 29 A HA 0.904 5.226 4.320 0.002 0.000 0.317 29 A C -1.634 176.137 177.584 0.311 0.000 1.094 29 A CA -0.667 51.553 52.037 0.305 0.000 0.764 29 A CB 1.579 20.707 19.000 0.214 0.000 1.230 29 A HN 0.774 nan 8.150 nan 0.000 0.448 30 V N 1.088 121.285 119.914 0.471 0.000 2.638 30 V HA 0.759 4.880 4.120 0.002 0.000 0.306 30 V C 0.085 176.465 176.094 0.476 0.000 1.052 30 V CA -0.270 62.299 62.300 0.448 0.000 0.885 30 V CB 1.780 33.903 31.823 0.499 0.000 0.999 30 V HN 1.359 nan 8.190 nan 0.000 0.424 31 A N 4.200 127.236 122.820 0.360 0.000 2.343 31 A HA 0.872 5.193 4.320 0.002 0.000 0.316 31 A C -0.985 176.730 177.584 0.217 0.000 1.104 31 A CA -0.554 51.644 52.037 0.268 0.000 0.768 31 A CB 1.657 20.795 19.000 0.231 0.000 1.213 31 A HN 0.663 nan 8.150 nan 0.000 0.456 32 V N 3.643 123.695 119.914 0.230 0.000 2.398 32 V HA 0.352 4.474 4.120 0.002 0.000 0.286 32 V C -0.673 175.518 176.094 0.161 0.000 1.026 32 V CA -0.195 62.230 62.300 0.209 0.000 0.868 32 V CB 1.194 33.175 31.823 0.263 0.000 0.982 32 V HN 0.714 nan 8.190 nan 0.000 0.443 33 I N 5.833 126.462 120.570 0.099 0.000 2.312 33 I HA 0.365 4.536 4.170 0.002 0.000 0.290 33 I C -0.744 175.454 176.117 0.134 0.000 1.008 33 I CA -0.194 61.135 61.300 0.048 0.000 1.226 33 I CB 0.837 38.807 38.000 -0.051 0.000 1.371 33 I HN 0.594 nan 8.210 nan 0.000 0.468 34 Y N 5.650 125.983 120.300 0.054 0.000 2.349 34 Y HA 0.332 4.882 4.550 0.000 0.000 0.324 34 Y C -0.022 175.904 175.900 0.044 0.000 1.005 34 Y CA -0.688 57.456 58.100 0.072 0.000 1.240 34 Y CB 0.892 39.451 38.460 0.166 0.000 1.117 34 Y HN 0.666 nan 8.280 nan 0.000 0.463 35 Q N 4.429 124.071 119.800 -0.264 0.000 2.451 35 Q HA -0.247 4.095 4.340 0.002 0.000 0.305 35 Q C 1.025 176.973 176.000 -0.086 0.000 1.345 35 Q CA 1.175 56.848 55.803 -0.216 0.000 0.854 35 Q CB -1.555 27.026 28.738 -0.262 0.000 1.162 35 Q HN 1.352 nan 8.270 nan 0.000 0.440 36 G N -0.619 108.127 108.800 -0.091 0.000 2.179 36 G HA2 -0.326 3.635 3.960 0.002 0.000 0.260 36 G HA3 -0.326 3.635 3.960 0.002 0.000 0.260 36 G C -0.054 174.795 174.900 -0.085 0.000 0.977 36 G CA 0.530 45.579 45.100 -0.086 0.000 0.641 36 G HN 0.281 nan 8.290 nan 0.000 0.533 37 K N 1.227 121.582 120.400 -0.074 0.000 2.345 37 K HA 0.526 4.847 4.320 0.002 0.000 0.255 37 K C -2.751 173.639 176.600 -0.350 0.000 0.934 37 K CA -1.965 54.198 56.287 -0.207 0.000 0.801 37 K CB 3.168 35.560 32.500 -0.180 0.000 1.137 37 K HN 0.062 nan 8.250 nan 0.000 0.424 38 P HA 0.252 nan 4.420 nan 0.000 0.290 38 P C -1.484 175.164 177.300 -1.087 0.000 1.275 38 P CA -0.491 62.228 63.100 -0.635 0.000 0.841 38 P CB 0.666 32.028 31.700 -0.563 0.000 1.042 39 Y N 0.975 120.967 120.300 -0.514 0.000 2.373 39 Y HA 0.437 4.987 4.550 0.000 0.000 0.336 39 Y C -0.169 175.356 175.900 -0.624 0.000 0.979 39 Y CA -0.592 57.208 58.100 -0.500 0.000 1.080 39 Y CB 1.719 40.077 38.460 -0.171 0.000 1.190 39 Y HN 0.270 nan 8.280 nan 0.000 0.446 40 Y N 2.717 122.817 120.300 -0.332 0.000 2.387 40 Y HA 0.696 5.247 4.550 0.002 0.000 0.336 40 Y C -0.940 174.515 175.900 -0.741 0.000 1.067 40 Y CA -1.608 56.311 58.100 -0.302 0.000 1.114 40 Y CB 1.256 39.621 38.460 -0.158 0.000 1.208 40 Y HN 0.385 nan 8.280 nan 0.000 0.458 41 F N 0.214 120.219 119.950 0.092 0.000 2.581 41 F HA 0.611 5.140 4.527 0.002 0.000 0.311 41 F C -0.357 175.232 175.800 -0.351 0.000 1.113 41 F CA -0.974 56.868 58.000 -0.263 0.000 0.935 41 F CB 2.369 41.138 39.000 -0.384 0.000 1.232 41 F HN 0.406 nan 8.300 nan 0.000 0.445 42 T N -1.306 112.983 114.554 -0.441 0.000 2.900 42 T HA 0.679 5.030 4.350 0.002 0.000 0.295 42 T C -1.540 172.933 174.700 -0.379 0.000 1.044 42 T CA -0.729 61.260 62.100 -0.184 0.000 0.995 42 T CB 1.919 70.787 68.868 0.001 0.000 1.072 42 T HN 0.598 nan 8.240 nan 0.000 0.473 43 W N 0.397 121.776 121.300 0.133 0.000 3.127 43 W HA 0.502 5.164 4.660 0.003 0.000 0.330 43 W C 0.881 177.432 176.519 0.053 0.000 1.187 43 W CA -0.209 57.191 57.345 0.091 0.000 1.198 43 W CB 1.723 31.241 29.460 0.097 0.000 1.408 43 W HN 1.378 nan 8.180 nan 0.000 0.529 44 G N 1.481 110.393 108.800 0.188 0.000 2.566 44 G HA2 -0.321 3.640 3.960 0.002 0.000 0.280 44 G HA3 -0.321 3.640 3.960 0.002 0.000 0.280 44 G C -1.595 173.191 174.900 -0.189 0.000 1.225 44 G CA 0.162 45.300 45.100 0.064 0.000 0.966 44 G HN 0.503 nan 8.290 nan 0.000 0.560 45 Y N 0.294 120.691 120.300 0.161 0.000 2.376 45 Y HA 0.617 5.169 4.550 0.003 0.000 0.340 45 Y C 1.276 177.289 175.900 0.188 0.000 0.965 45 Y CA 0.121 58.305 58.100 0.141 0.000 1.078 45 Y CB 1.934 40.439 38.460 0.075 0.000 1.193 45 Y HN 0.809 nan 8.280 nan 0.000 0.452 46 A N 1.214 124.207 122.820 0.290 0.000 1.970 46 A HA -0.032 4.290 4.320 0.002 0.000 0.216 46 A C 0.250 178.048 177.584 0.358 0.000 1.170 46 A CA 1.460 53.637 52.037 0.234 0.000 0.645 46 A CB 0.043 19.107 19.000 0.108 0.000 0.816 46 A HN 0.634 nan 8.150 nan 0.000 0.447 47 D N -1.352 119.284 120.400 0.395 0.000 2.575 47 D HA 0.431 5.072 4.640 0.002 0.000 0.250 47 D C 0.569 177.045 176.300 0.293 0.000 1.279 47 D CA -0.465 53.790 54.000 0.424 0.000 0.925 47 D CB 0.870 41.904 40.800 0.391 0.000 1.261 47 D HN 0.113 nan 8.370 nan 0.000 0.567 48 I N 2.326 123.016 120.570 0.199 0.000 2.163 48 I HA -0.182 3.989 4.170 0.002 0.000 0.240 48 I C 2.468 178.520 176.117 -0.108 0.000 1.081 48 I CA 1.178 62.415 61.300 -0.106 0.000 1.353 48 I CB -0.067 37.758 38.000 -0.292 0.000 1.054 48 I HN 0.473 nan 8.210 nan 0.000 0.407 49 A N 0.752 123.551 122.820 -0.034 0.000 1.908 49 A HA -0.213 4.109 4.320 0.002 0.000 0.218 49 A C 2.151 179.721 177.584 -0.024 0.000 1.181 49 A CA 1.694 53.698 52.037 -0.056 0.000 0.627 49 A CB -0.423 18.530 19.000 -0.077 0.000 0.818 49 A HN 0.364 nan 8.150 nan 0.000 0.445 50 K N -0.806 119.614 120.400 0.034 0.000 2.417 50 K HA 0.131 4.452 4.320 0.002 0.000 0.196 50 K C -0.439 176.220 176.600 0.097 0.000 1.023 50 K CA 0.097 56.423 56.287 0.066 0.000 1.122 50 K CB 0.154 32.717 32.500 0.105 0.000 0.850 50 K HN 0.437 nan 8.250 nan 0.000 0.521 51 K N 1.581 122.030 120.400 0.083 0.000 3.077 51 K HA -0.170 4.151 4.320 0.002 0.000 0.264 51 K C -0.755 176.065 176.600 0.368 0.000 1.008 51 K CA 0.529 56.918 56.287 0.170 0.000 0.740 51 K CB -0.940 31.625 32.500 0.108 0.000 1.273 51 K HN 0.178 nan 8.250 nan 0.000 0.477 52 Q N 0.479 120.494 119.800 0.360 0.000 2.296 52 Q HA 0.247 4.588 4.340 0.002 0.000 0.257 52 Q C -2.163 173.976 176.000 0.233 0.000 0.942 52 Q CA -1.992 53.965 55.803 0.258 0.000 0.939 52 Q CB 1.087 29.946 28.738 0.202 0.000 1.198 52 Q HN 0.133 nan 8.270 nan 0.000 0.429 53 P HA 0.105 nan 4.420 nan 0.000 0.276 53 P C -0.191 177.100 177.300 -0.014 0.000 1.244 53 P CA -0.419 62.590 63.100 -0.152 0.000 0.801 53 P CB 0.933 32.542 31.700 -0.152 0.000 1.006 54 V N 2.475 122.394 119.914 0.009 0.000 2.521 54 V HA 0.195 4.316 4.120 0.002 0.000 0.286 54 V C 1.265 177.411 176.094 0.087 0.000 1.034 54 V CA 0.640 63.020 62.300 0.133 0.000 1.045 54 V CB 0.142 32.146 31.823 0.301 0.000 0.974 54 V HN 0.840 nan 8.190 nan 0.000 0.480 55 T N 1.651 116.259 114.554 0.090 0.000 2.883 55 T HA 0.361 4.713 4.350 0.002 0.000 0.284 55 T C 0.511 175.239 174.700 0.048 0.000 1.041 55 T CA -0.717 61.404 62.100 0.035 0.000 1.007 55 T CB 1.571 70.436 68.868 -0.005 0.000 1.220 55 T HN 0.444 nan 8.240 nan 0.000 0.552 56 Q N -0.407 119.364 119.800 -0.048 0.000 2.488 56 Q HA 0.011 4.353 4.340 0.002 0.000 0.211 56 Q C 1.320 177.247 176.000 -0.121 0.000 0.967 56 Q CA 0.895 56.615 55.803 -0.138 0.000 0.926 56 Q CB -0.066 28.469 28.738 -0.338 0.000 0.992 56 Q HN 0.569 nan 8.270 nan 0.000 0.506 57 Q N -0.929 118.828 119.800 -0.072 0.000 2.281 57 Q HA 0.078 4.419 4.340 0.002 0.000 0.215 57 Q C 0.236 176.233 176.000 -0.005 0.000 0.867 57 Q CA 0.181 55.930 55.803 -0.089 0.000 0.940 57 Q CB 1.146 29.811 28.738 -0.121 0.000 1.111 57 Q HN 0.037 nan 8.270 nan 0.000 0.513 58 T N 0.350 114.936 114.554 0.053 0.000 2.901 58 T HA 0.326 4.677 4.350 0.002 0.000 0.301 58 T C -0.261 174.476 174.700 0.062 0.000 1.012 58 T CA -0.237 61.880 62.100 0.029 0.000 1.135 58 T CB 0.193 69.041 68.868 -0.034 0.000 0.936 58 T HN 0.126 nan 8.240 nan 0.000 0.539 59 L N 5.226 126.461 121.223 0.020 0.000 2.292 59 L HA 0.505 4.846 4.340 0.002 0.000 0.284 59 L C -0.545 176.326 176.870 0.002 0.000 1.065 59 L CA -0.660 54.229 54.840 0.081 0.000 0.806 59 L CB 0.690 42.775 42.059 0.043 0.000 1.175 59 L HN 0.596 nan 8.230 nan 0.000 0.431 60 F N 0.625 120.650 119.950 0.124 0.000 2.522 60 F HA 0.344 4.873 4.527 0.002 0.000 0.324 60 F C 0.454 176.079 175.800 -0.292 0.000 1.077 60 F CA -0.829 57.193 58.000 0.036 0.000 0.944 60 F CB 1.478 40.624 39.000 0.244 0.000 1.175 60 F HN 0.398 nan 8.300 nan 0.000 0.468 61 E N 2.984 122.706 120.200 -0.795 0.000 2.299 61 E HA 0.123 4.475 4.350 0.002 0.000 0.272 61 E C 0.539 177.083 176.600 -0.093 0.000 1.043 61 E CA -0.014 56.093 56.400 -0.489 0.000 0.895 61 E CB 0.767 30.064 29.700 -0.673 0.000 1.011 61 E HN 0.628 nan 8.360 nan 0.000 0.432 62 L N 2.966 124.208 121.223 0.032 0.000 2.313 62 L HA 0.024 4.366 4.340 0.002 0.000 0.214 62 L C 1.518 178.491 176.870 0.170 0.000 1.119 62 L CA 0.576 55.496 54.840 0.134 0.000 0.809 62 L CB -0.832 41.311 42.059 0.139 0.000 0.933 62 L HN 0.916 nan 8.230 nan 0.000 0.449 63 G N 0.374 109.275 108.800 0.169 0.000 2.611 63 G HA2 -0.400 3.562 3.960 0.002 0.000 0.301 63 G HA3 -0.400 3.562 3.960 0.002 0.000 0.301 63 G C 0.855 175.901 174.900 0.244 0.000 1.233 63 G CA 0.448 45.682 45.100 0.224 0.000 0.993 63 G HN 0.217 nan 8.290 nan 0.000 0.553 64 S N 0.057 115.898 115.700 0.236 0.000 2.555 64 S HA 0.100 4.572 4.470 0.002 0.000 0.230 64 S C 2.338 177.056 174.600 0.197 0.000 0.978 64 S CA 1.145 59.495 58.200 0.250 0.000 0.934 64 S CB -0.030 63.352 63.200 0.305 0.000 0.766 64 S HN 0.692 nan 8.310 nan 0.000 0.533 65 V N 1.628 121.644 119.914 0.170 0.000 2.720 65 V HA -0.140 3.982 4.120 0.002 0.000 0.256 65 V C 2.143 178.334 176.094 0.162 0.000 1.082 65 V CA 1.459 63.833 62.300 0.123 0.000 1.101 65 V CB -0.826 31.093 31.823 0.161 0.000 0.693 65 V HN 0.454 nan 8.190 nan 0.000 0.479 66 S N -0.182 115.651 115.700 0.223 0.000 2.400 66 S HA -0.252 4.220 4.470 0.002 0.000 0.232 66 S C 1.929 176.678 174.600 0.248 0.000 1.025 66 S CA 1.390 59.757 58.200 0.278 0.000 0.993 66 S CB -0.292 63.011 63.200 0.172 0.000 0.808 66 S HN 0.636 nan 8.310 nan 0.000 0.478 67 K N 0.864 121.366 120.400 0.171 0.000 2.211 67 K HA -0.118 4.204 4.320 0.002 0.000 0.204 67 K C 2.503 179.134 176.600 0.050 0.000 1.047 67 K CA 1.621 57.996 56.287 0.147 0.000 0.935 67 K CB -0.487 32.129 32.500 0.193 0.000 0.728 67 K HN 0.642 nan 8.250 nan 0.000 0.452 68 T N -1.111 113.363 114.554 -0.133 0.000 2.821 68 T HA -0.118 4.234 4.350 0.002 0.000 0.267 68 T C 1.765 176.467 174.700 0.004 0.000 1.046 68 T CA 0.875 62.725 62.100 -0.416 0.000 1.139 68 T CB -0.419 67.778 68.868 -1.118 0.000 0.871 68 T HN 0.014 nan 8.240 nan 0.000 0.454 69 F N 2.285 122.265 119.950 0.049 0.000 2.102 69 F HA 0.001 4.529 4.527 0.002 0.000 0.298 69 F C 3.056 178.890 175.800 0.057 0.000 1.105 69 F CA 1.540 59.509 58.000 -0.053 0.000 1.239 69 F CB -1.253 37.599 39.000 -0.246 0.000 0.991 69 F HN 0.144 nan 8.300 nan 0.000 0.474 70 T N -0.507 114.233 114.554 0.310 0.000 2.684 70 T HA -0.169 4.182 4.350 0.002 0.000 0.267 70 T C 2.364 177.253 174.700 0.315 0.000 1.036 70 T CA 1.494 63.793 62.100 0.331 0.000 1.148 70 T CB -1.138 67.929 68.868 0.331 0.000 0.863 70 T HN 0.447 nan 8.240 nan 0.000 0.436 71 G N 0.897 109.862 108.800 0.275 0.000 2.440 71 G HA2 -0.180 3.781 3.960 0.002 0.000 0.218 71 G HA3 -0.180 3.781 3.960 0.002 0.000 0.218 71 G C 1.708 176.785 174.900 0.295 0.000 1.154 71 G CA 0.895 46.163 45.100 0.280 0.000 0.767 71 G HN 0.441 nan 8.290 nan 0.000 0.552 72 V N 0.528 120.621 119.914 0.298 0.000 2.358 72 V HA -0.089 4.032 4.120 0.002 0.000 0.246 72 V C 2.664 178.881 176.094 0.204 0.000 1.047 72 V CA 1.522 64.004 62.300 0.304 0.000 1.035 72 V CB -0.325 31.786 31.823 0.480 0.000 0.658 72 V HN 0.351 nan 8.190 nan 0.000 0.452 73 L N 1.311 122.620 121.223 0.144 0.000 2.046 73 L HA -0.046 4.296 4.340 0.002 0.000 0.208 73 L C 2.323 179.194 176.870 0.002 0.000 1.077 73 L CA 2.449 57.291 54.840 0.002 0.000 0.747 73 L CB -1.247 40.723 42.059 -0.148 0.000 0.896 73 L HN 0.273 nan 8.230 nan 0.000 0.432 74 G N -1.136 107.713 108.800 0.083 0.000 2.418 74 G HA2 -0.218 3.743 3.960 0.002 0.000 0.217 74 G HA3 -0.218 3.743 3.960 0.002 0.000 0.217 74 G C 1.528 176.526 174.900 0.163 0.000 1.158 74 G CA 0.578 45.728 45.100 0.083 0.000 0.771 74 G HN 0.592 nan 8.290 nan 0.000 0.545 75 G N 0.612 109.534 108.800 0.203 0.000 2.440 75 G HA2 -0.242 3.719 3.960 0.002 0.000 0.218 75 G HA3 -0.242 3.719 3.960 0.002 0.000 0.218 75 G C 1.454 176.413 174.900 0.099 0.000 1.154 75 G CA 1.396 46.594 45.100 0.164 0.000 0.767 75 G HN 0.506 nan 8.290 nan 0.000 0.552 76 D N 0.546 120.990 120.400 0.073 0.000 2.117 76 D HA 0.026 4.667 4.640 0.002 0.000 0.197 76 D C 2.659 178.960 176.300 0.001 0.000 0.987 76 D CA 1.456 55.475 54.000 0.031 0.000 0.829 76 D CB -0.271 40.536 40.800 0.012 0.000 0.961 76 D HN 0.245 nan 8.370 nan 0.000 0.460 77 A N -0.052 122.754 122.820 -0.022 0.000 1.930 77 A HA -0.088 4.233 4.320 0.002 0.000 0.217 77 A C 2.311 179.882 177.584 -0.021 0.000 1.175 77 A CA 1.078 53.083 52.037 -0.055 0.000 0.627 77 A CB -0.735 18.191 19.000 -0.123 0.000 0.815 77 A HN 0.382 nan 8.150 nan 0.000 0.443 78 I N -0.121 120.460 120.570 0.019 0.000 2.179 78 I HA -0.280 3.892 4.170 0.002 0.000 0.242 78 I C 2.953 179.094 176.117 0.039 0.000 1.088 78 I CA 1.165 62.493 61.300 0.046 0.000 1.357 78 I CB -0.374 37.679 38.000 0.088 0.000 1.051 78 I HN 0.326 nan 8.210 nan 0.000 0.409 79 A N 0.683 123.525 122.820 0.038 0.000 1.978 79 A HA -0.199 4.122 4.320 0.002 0.000 0.220 79 A C 2.329 179.922 177.584 0.015 0.000 1.170 79 A CA 1.525 53.580 52.037 0.029 0.000 0.636 79 A CB -0.604 18.413 19.000 0.029 0.000 0.810 79 A HN 0.357 nan 8.150 nan 0.000 0.448 80 R N -1.582 118.921 120.500 0.006 0.000 2.307 80 R HA 0.142 4.484 4.340 0.002 0.000 0.199 80 R C 1.348 177.650 176.300 0.003 0.000 1.000 80 R CA 0.557 56.656 56.100 -0.003 0.000 1.023 80 R CB -0.179 30.110 30.300 -0.019 0.000 0.908 80 R HN 0.715 nan 8.270 nan 0.000 0.473 81 G N 0.878 109.686 108.800 0.013 0.000 2.148 81 G HA2 -0.312 3.649 3.960 0.002 0.000 0.254 81 G HA3 -0.312 3.649 3.960 0.002 0.000 0.254 81 G C 0.528 175.445 174.900 0.029 0.000 0.981 81 G CA 0.545 45.660 45.100 0.024 0.000 0.670 81 G HN 0.442 nan 8.290 nan 0.000 0.528 82 E N -0.612 119.594 120.200 0.010 0.000 2.122 82 E HA 0.240 4.592 4.350 0.002 0.000 0.190 82 E C 1.532 178.144 176.600 0.020 0.000 0.977 82 E CA 1.159 57.561 56.400 0.004 0.000 0.820 82 E CB 0.162 29.834 29.700 -0.046 0.000 0.770 82 E HN 0.903 nan 8.360 nan 0.000 0.462 83 I N -2.567 117.998 120.570 -0.008 0.000 3.042 83 I HA 0.487 4.658 4.170 0.002 0.000 0.310 83 I C -1.212 174.956 176.117 0.086 0.000 1.117 83 I CA -1.217 60.089 61.300 0.010 0.000 1.003 83 I CB 2.248 40.108 38.000 -0.233 0.000 1.228 83 I HN -0.358 nan 8.210 nan 0.000 0.443 84 K N 2.615 123.106 120.400 0.150 0.000 2.422 84 K HA 0.489 4.811 4.320 0.002 0.000 0.251 84 K C 0.019 176.708 176.600 0.149 0.000 0.933 84 K CA -0.780 55.587 56.287 0.132 0.000 0.798 84 K CB 2.868 35.441 32.500 0.122 0.000 1.238 84 K HN 0.625 nan 8.250 nan 0.000 0.428 85 L N 1.059 122.352 121.223 0.117 0.000 2.275 85 L HA -0.166 4.175 4.340 0.002 0.000 0.215 85 L C 1.975 178.884 176.870 0.064 0.000 1.119 85 L CA 1.324 56.216 54.840 0.086 0.000 0.790 85 L CB -0.258 41.804 42.059 0.006 0.000 0.919 85 L HN 0.713 nan 8.230 nan 0.000 0.443 86 S N -2.689 113.057 115.700 0.076 0.000 2.527 86 S HA -0.010 4.461 4.470 0.002 0.000 0.222 86 S C 0.595 175.255 174.600 0.101 0.000 0.985 86 S CA -0.299 57.941 58.200 0.067 0.000 0.921 86 S CB -0.373 62.864 63.200 0.061 0.000 0.772 86 S HN 0.224 nan 8.310 nan 0.000 0.529 87 D N 4.238 124.727 120.400 0.148 0.000 2.455 87 D HA 0.248 4.890 4.640 0.002 0.000 0.241 87 D C -2.551 173.860 176.300 0.185 0.000 1.138 87 D CA -1.316 52.791 54.000 0.179 0.000 0.877 87 D CB 0.559 41.559 40.800 0.333 0.000 1.187 87 D HN 0.188 nan 8.370 nan 0.000 0.451 88 P HA 0.034 nan 4.420 nan 0.000 0.268 88 P C 0.810 178.230 177.300 0.200 0.000 1.205 88 P CA -0.122 63.080 63.100 0.169 0.000 0.771 88 P CB 0.561 32.330 31.700 0.115 0.000 0.858 89 T N 0.708 115.419 114.554 0.261 0.000 2.737 89 T HA -0.180 4.172 4.350 0.002 0.000 0.269 89 T C 1.661 176.455 174.700 0.156 0.000 1.040 89 T CA 2.413 64.662 62.100 0.249 0.000 1.142 89 T CB -1.030 68.009 68.868 0.285 0.000 0.861 89 T HN 0.633 nan 8.240 nan 0.000 0.456 90 T N 0.353 114.964 114.554 0.096 0.000 2.962 90 T HA -0.026 4.326 4.350 0.002 0.000 0.270 90 T C 1.773 176.461 174.700 -0.020 0.000 1.088 90 T CA 1.099 63.211 62.100 0.020 0.000 1.127 90 T CB -0.247 68.630 68.868 0.016 0.000 0.883 90 T HN 0.391 nan 8.240 nan 0.000 0.493 91 K N 0.209 120.551 120.400 -0.096 0.000 2.152 91 K HA -0.115 4.206 4.320 0.002 0.000 0.206 91 K C 1.244 177.556 176.600 -0.480 0.000 1.048 91 K CA 1.379 57.459 56.287 -0.344 0.000 0.933 91 K CB -0.189 31.983 32.500 -0.547 0.000 0.721 91 K HN 0.598 nan 8.250 nan 0.000 0.447 92 Y N -2.906 117.426 120.300 0.054 0.000 2.442 92 Y HA 0.104 4.655 4.550 0.003 0.000 0.250 92 Y C 0.209 176.161 175.900 0.087 0.000 1.113 92 Y CA -0.708 57.411 58.100 0.031 0.000 1.273 92 Y CB 0.685 39.134 38.460 -0.018 0.000 1.138 92 Y HN 0.104 nan 8.280 nan 0.000 0.522 93 W N 3.578 124.865 121.300 -0.022 0.000 2.036 93 W HA 0.390 5.052 4.660 0.003 0.000 0.294 93 W C -2.430 174.022 176.519 -0.112 0.000 0.948 93 W CA -3.537 53.754 57.345 -0.089 0.000 1.774 93 W CB 0.881 30.239 29.460 -0.170 0.000 1.950 93 W HN -0.163 nan 8.180 nan 0.000 0.384 94 P HA -0.183 nan 4.420 nan 0.000 0.225 94 P C 0.729 177.973 177.300 -0.095 0.000 1.148 94 P CA 1.626 64.718 63.100 -0.014 0.000 0.779 94 P CB 0.488 32.190 31.700 0.004 0.000 0.780 95 E N -0.458 119.659 120.200 -0.137 0.000 2.338 95 E HA -0.068 4.283 4.350 0.002 0.000 0.197 95 E C 0.793 177.130 176.600 -0.438 0.000 1.007 95 E CA 0.272 56.528 56.400 -0.240 0.000 0.849 95 E CB -0.711 28.878 29.700 -0.184 0.000 0.774 95 E HN 0.122 nan 8.360 nan 0.000 0.506 96 L N 1.942 122.790 121.223 -0.624 0.000 2.384 96 L HA 0.083 4.424 4.340 0.002 0.000 0.258 96 L C 0.803 177.474 176.870 -0.330 0.000 1.266 96 L CA 0.484 54.904 54.840 -0.701 0.000 1.162 96 L CB -0.492 40.946 42.059 -1.034 0.000 1.375 96 L HN 0.073 nan 8.230 nan 0.000 0.420 97 T N -1.097 113.341 114.554 -0.192 0.000 3.065 97 T HA 0.304 4.656 4.350 0.002 0.000 0.252 97 T C 0.948 175.660 174.700 0.020 0.000 1.099 97 T CA 0.228 62.289 62.100 -0.064 0.000 1.063 97 T CB -0.031 68.803 68.868 -0.057 0.000 0.948 97 T HN 0.500 nan 8.240 nan 0.000 0.506 98 A N 2.741 125.598 122.820 0.061 0.000 2.546 98 A HA 0.262 4.584 4.320 0.002 0.000 0.243 98 A C 1.651 179.349 177.584 0.190 0.000 1.063 98 A CA 0.028 52.149 52.037 0.140 0.000 0.757 98 A CB 0.177 19.306 19.000 0.215 0.000 0.991 98 A HN 0.694 nan 8.150 nan 0.000 0.503 99 K N 2.284 122.739 120.400 0.091 0.000 2.074 99 K HA -0.281 4.040 4.320 0.002 0.000 0.209 99 K C 1.613 178.245 176.600 0.054 0.000 1.048 99 K CA 1.643 57.968 56.287 0.063 0.000 0.926 99 K CB -0.245 32.263 32.500 0.014 0.000 0.713 99 K HN 0.808 nan 8.250 nan 0.000 0.444 100 Q N 0.598 120.385 119.800 -0.021 0.000 2.376 100 Q HA -0.194 4.147 4.340 0.002 0.000 0.211 100 Q C 1.049 176.939 176.000 -0.184 0.000 0.986 100 Q CA 1.536 57.230 55.803 -0.181 0.000 0.886 100 Q CB -0.546 27.955 28.738 -0.394 0.000 0.927 100 Q HN 0.647 nan 8.270 nan 0.000 0.457 101 W N 1.552 122.884 121.300 0.053 0.000 2.905 101 W HA 0.133 4.794 4.660 0.002 0.000 0.251 101 W C 0.624 177.197 176.519 0.090 0.000 1.305 101 W CA -0.301 57.107 57.345 0.106 0.000 1.465 101 W CB 0.034 29.545 29.460 0.085 0.000 1.122 101 W HN 0.093 nan 8.180 nan 0.000 0.659 102 N N 0.656 119.489 118.700 0.221 0.000 2.434 102 N HA 0.211 4.953 4.740 0.002 0.000 0.268 102 N C 0.985 176.580 175.510 0.142 0.000 1.256 102 N CA 1.736 54.882 53.050 0.160 0.000 0.914 102 N CB 0.583 39.130 38.487 0.100 0.000 1.088 102 N HN 0.239 nan 8.380 nan 0.000 0.478 103 G N 3.105 112.012 108.800 0.178 0.000 2.194 103 G HA2 -0.233 3.728 3.960 0.002 0.000 0.236 103 G HA3 -0.233 3.728 3.960 0.002 0.000 0.236 103 G C 0.169 175.241 174.900 0.286 0.000 0.987 103 G CA -0.001 45.215 45.100 0.194 0.000 0.635 103 G HN 0.573 nan 8.290 nan 0.000 0.520 104 I N 3.176 123.934 120.570 0.314 0.000 2.322 104 I HA 0.385 4.557 4.170 0.002 0.000 0.292 104 I C 1.226 177.635 176.117 0.486 0.000 1.060 104 I CA 0.236 61.802 61.300 0.443 0.000 1.309 104 I CB 0.971 39.190 38.000 0.365 0.000 1.415 104 I HN 0.308 nan 8.210 nan 0.000 0.492 105 T N 2.955 117.818 114.554 0.515 0.000 2.923 105 T HA 0.442 4.794 4.350 0.002 0.000 0.281 105 T C 1.225 176.059 174.700 0.225 0.000 0.995 105 T CA -0.874 61.375 62.100 0.249 0.000 0.985 105 T CB 1.461 70.354 68.868 0.043 0.000 1.114 105 T HN 0.417 nan 8.240 nan 0.000 0.548 106 L N 0.317 121.665 121.223 0.208 0.000 2.127 106 L HA -0.033 4.308 4.340 0.002 0.000 0.211 106 L C 2.538 179.444 176.870 0.060 0.000 1.089 106 L CA 0.921 55.912 54.840 0.251 0.000 0.757 106 L CB -0.773 41.483 42.059 0.329 0.000 0.899 106 L HN 0.615 nan 8.230 nan 0.000 0.434 107 L N -0.309 120.877 121.223 -0.061 0.000 2.012 107 L HA -0.264 4.078 4.340 0.002 0.000 0.210 107 L C 2.403 179.214 176.870 -0.099 0.000 1.073 107 L CA 1.982 56.706 54.840 -0.193 0.000 0.748 107 L CB -0.630 41.319 42.059 -0.183 0.000 0.891 107 L HN 0.232 nan 8.230 nan 0.000 0.431 108 H N -1.027 118.110 119.070 0.110 0.000 2.352 108 H HA -0.158 4.399 4.556 0.002 0.000 0.299 108 H C 2.229 177.553 175.328 -0.006 0.000 1.097 108 H CA 1.758 57.856 56.048 0.085 0.000 1.311 108 H CB -0.196 29.644 29.762 0.130 0.000 1.377 108 H HN 0.327 nan 8.280 nan 0.000 0.504 109 L N 0.106 121.414 121.223 0.141 0.000 2.017 109 L HA -0.176 4.166 4.340 0.002 0.000 0.208 109 L C 2.846 179.633 176.870 -0.138 0.000 1.073 109 L CA 0.901 55.791 54.840 0.084 0.000 0.745 109 L CB -0.545 41.640 42.059 0.209 0.000 0.894 109 L HN 0.351 nan 8.230 nan 0.000 0.432 110 A N -0.232 122.333 122.820 -0.426 0.000 2.019 110 A HA -0.163 4.159 4.320 0.002 0.000 0.219 110 A C 2.083 179.237 177.584 -0.717 0.000 1.164 110 A CA 2.072 53.594 52.037 -0.858 0.000 0.644 110 A CB -0.681 17.350 19.000 -1.615 0.000 0.805 110 A HN 0.536 nan 8.150 nan 0.000 0.449 111 T N -6.530 107.714 114.554 -0.516 0.000 3.129 111 T HA 0.330 4.682 4.350 0.002 0.000 0.267 111 T C 0.219 174.690 174.700 -0.382 0.000 1.018 111 T CA 0.205 62.039 62.100 -0.443 0.000 0.903 111 T CB -0.504 68.394 68.868 0.050 0.000 1.067 111 T HN 0.669 nan 8.240 nan 0.000 0.549 112 Y N 0.931 121.223 120.300 -0.013 0.000 4.272 112 Y HA -0.256 4.296 4.550 0.002 0.000 0.232 112 Y C 1.188 177.062 175.900 -0.043 0.000 1.149 112 Y CA 0.557 58.653 58.100 -0.006 0.000 1.961 112 Y CB -3.148 35.335 38.460 0.039 0.000 1.611 112 Y HN 0.609 nan 8.280 nan 0.000 0.682 113 T N -4.372 110.168 114.554 -0.024 0.000 3.215 113 T HA 0.695 5.047 4.350 0.002 0.000 0.271 113 T C 1.401 176.062 174.700 -0.066 0.000 1.012 113 T CA 0.164 62.166 62.100 -0.164 0.000 0.899 113 T CB 0.585 69.051 68.868 -0.670 0.000 1.089 113 T HN 0.495 nan 8.240 nan 0.000 0.552 114 A N 1.217 124.068 122.820 0.052 0.000 2.119 114 A HA 0.586 4.908 4.320 0.002 0.000 0.217 114 A C 1.884 179.532 177.584 0.106 0.000 1.153 114 A CA 0.568 52.627 52.037 0.037 0.000 0.692 114 A CB -0.756 18.273 19.000 0.048 0.000 0.799 114 A HN 1.448 nan 8.150 nan 0.000 0.458 115 G N -2.882 106.056 108.800 0.230 0.000 2.189 115 G HA2 0.394 4.355 3.960 0.002 0.000 0.113 115 G HA3 0.394 4.355 3.960 0.002 0.000 0.113 115 G C 0.974 176.014 174.900 0.235 0.000 1.038 115 G CA 0.280 45.574 45.100 0.323 0.000 0.704 115 G HN 2.001 nan 8.290 nan 0.000 0.490 116 G N -0.678 108.299 108.800 0.295 0.000 2.255 116 G HA2 -0.086 3.875 3.960 0.002 0.000 0.239 116 G HA3 -0.086 3.875 3.960 0.002 0.000 0.239 116 G C 0.375 175.405 174.900 0.217 0.000 1.083 116 G CA 0.047 45.169 45.100 0.036 0.000 0.826 116 G HN 1.285 nan 8.290 nan 0.000 0.493 117 L N 0.573 121.805 121.223 0.014 0.000 2.485 117 L HA 0.229 4.571 4.340 0.002 0.000 0.275 117 L C -1.223 175.591 176.870 -0.094 0.000 1.207 117 L CA -1.384 53.199 54.840 -0.428 0.000 0.855 117 L CB 0.484 42.252 42.059 -0.484 0.000 1.114 117 L HN 0.061 nan 8.230 nan 0.000 0.485 118 P HA -0.031 nan 4.420 nan 0.000 0.267 118 P C 0.393 177.735 177.300 0.071 0.000 1.200 118 P CA -0.395 62.756 63.100 0.086 0.000 0.772 118 P CB 0.545 32.370 31.700 0.209 0.000 0.855 119 L N 0.707 121.965 121.223 0.058 0.000 2.083 119 L HA -0.104 4.237 4.340 0.002 0.000 0.209 119 L C 1.019 177.897 176.870 0.013 0.000 1.083 119 L CA 1.994 56.847 54.840 0.021 0.000 0.752 119 L CB -1.085 41.001 42.059 0.043 0.000 0.899 119 L HN 0.487 nan 8.230 nan 0.000 0.433 120 Q N -1.975 117.840 119.800 0.025 0.000 2.394 120 Q HA 0.510 4.851 4.340 0.002 0.000 0.273 120 Q C -0.947 175.018 176.000 -0.058 0.000 1.089 120 Q CA -0.617 55.183 55.803 -0.004 0.000 0.812 120 Q CB 2.848 31.573 28.738 -0.022 0.000 1.353 120 Q HN -0.195 nan 8.270 nan 0.000 0.438 121 V N 3.127 122.960 119.914 -0.136 0.000 2.508 121 V HA 0.217 4.338 4.120 0.002 0.000 0.281 121 V C -2.046 173.857 176.094 -0.319 0.000 1.041 121 V CA -1.391 60.651 62.300 -0.429 0.000 1.016 121 V CB 0.211 31.811 31.823 -0.372 0.000 0.984 121 V HN 0.670 nan 8.190 nan 0.000 0.478 122 P HA 0.062 nan 4.420 nan 0.000 0.266 122 P C 0.513 177.723 177.300 -0.150 0.000 1.195 122 P CA -0.024 62.958 63.100 -0.197 0.000 0.768 122 P CB 0.541 32.142 31.700 -0.166 0.000 0.838 123 D N 1.292 121.646 120.400 -0.077 0.000 2.263 123 D HA -0.170 4.471 4.640 0.002 0.000 0.208 123 D C 1.155 177.430 176.300 -0.042 0.000 0.971 123 D CA 1.239 55.212 54.000 -0.045 0.000 0.867 123 D CB 0.090 40.879 40.800 -0.018 0.000 0.929 123 D HN 0.388 nan 8.370 nan 0.000 0.492 124 E N -0.631 119.541 120.200 -0.047 0.000 2.204 124 E HA -0.033 4.318 4.350 0.002 0.000 0.194 124 E C 0.406 176.985 176.600 -0.036 0.000 0.989 124 E CA 0.281 56.663 56.400 -0.030 0.000 0.824 124 E CB 0.100 29.790 29.700 -0.017 0.000 0.756 124 E HN 0.096 nan 8.360 nan 0.000 0.477 125 V N 2.576 122.442 119.914 -0.078 0.000 2.390 125 V HA -0.013 4.109 4.120 0.002 0.000 0.260 125 V C 1.021 177.088 176.094 -0.045 0.000 1.043 125 V CA 0.525 62.780 62.300 -0.076 0.000 1.047 125 V CB 0.431 32.144 31.823 -0.184 0.000 1.066 125 V HN 0.169 nan 8.190 nan 0.000 0.481 126 K N 2.059 122.451 120.400 -0.013 0.000 2.424 126 K HA 0.181 4.502 4.320 0.002 0.000 0.198 126 K C 0.985 177.587 176.600 0.004 0.000 1.190 126 K CA 0.401 56.685 56.287 -0.005 0.000 0.935 126 K CB 0.927 33.428 32.500 0.001 0.000 1.087 126 K HN 0.693 nan 8.250 nan 0.000 0.524 127 S N 0.118 115.829 115.700 0.018 0.000 2.747 127 S HA 0.218 4.689 4.470 0.002 0.000 0.300 127 S C 1.197 175.827 174.600 0.050 0.000 1.121 127 S CA -0.214 58.004 58.200 0.028 0.000 0.995 127 S CB 1.721 64.941 63.200 0.033 0.000 1.113 127 S HN 0.106 nan 8.310 nan 0.000 0.547 128 S N 0.562 116.295 115.700 0.056 0.000 2.436 128 S HA -0.097 4.374 4.470 0.002 0.000 0.228 128 S C 1.895 176.587 174.600 0.153 0.000 1.014 128 S CA 0.932 59.185 58.200 0.089 0.000 0.950 128 S CB -1.127 62.107 63.200 0.056 0.000 0.784 128 S HN 1.008 nan 8.310 nan 0.000 0.504 129 S N 2.062 117.834 115.700 0.119 0.000 2.406 129 S HA -0.094 4.377 4.470 0.002 0.000 0.228 129 S C 1.371 176.051 174.600 0.134 0.000 1.020 129 S CA 0.928 59.204 58.200 0.126 0.000 0.965 129 S CB -0.633 62.618 63.200 0.084 0.000 0.798 129 S HN 0.384 nan 8.310 nan 0.000 0.488 130 D N 1.585 122.052 120.400 0.113 0.000 2.123 130 D HA -0.030 4.611 4.640 0.002 0.000 0.196 130 D C 1.816 178.222 176.300 0.176 0.000 0.992 130 D CA 0.787 54.854 54.000 0.111 0.000 0.833 130 D CB -0.463 40.374 40.800 0.062 0.000 0.954 130 D HN 0.332 nan 8.370 nan 0.000 0.455 131 L N 0.376 121.730 121.223 0.219 0.000 2.056 131 L HA -0.064 4.277 4.340 0.002 0.000 0.207 131 L C 2.122 179.334 176.870 0.571 0.000 1.078 131 L CA 1.056 56.114 54.840 0.365 0.000 0.749 131 L CB -0.583 41.679 42.059 0.340 0.000 0.901 131 L HN 0.003 nan 8.230 nan 0.000 0.433 132 L N -0.385 121.131 121.223 0.488 0.000 2.017 132 L HA -0.207 4.134 4.340 0.002 0.000 0.208 132 L C 2.703 179.653 176.870 0.133 0.000 1.073 132 L CA 1.775 56.779 54.840 0.273 0.000 0.745 132 L CB -0.718 41.449 42.059 0.180 0.000 0.894 132 L HN 0.273 nan 8.230 nan 0.000 0.432 133 R N -1.372 119.224 120.500 0.161 0.000 2.083 133 R HA -0.259 4.083 4.340 0.002 0.000 0.237 133 R C 2.375 178.780 176.300 0.175 0.000 1.137 133 R CA 2.134 58.313 56.100 0.132 0.000 0.951 133 R CB -0.654 29.721 30.300 0.124 0.000 0.851 133 R HN 0.471 nan 8.270 nan 0.000 0.434 134 F N 0.335 120.322 119.950 0.061 0.000 2.069 134 F HA -0.257 4.271 4.527 0.002 0.000 0.298 134 F C 1.583 177.410 175.800 0.045 0.000 1.113 134 F CA 1.609 59.604 58.000 -0.009 0.000 1.214 134 F CB -0.639 38.274 39.000 -0.144 0.000 0.978 134 F HN 0.019 nan 8.300 nan 0.000 0.474 135 Y N 0.385 120.695 120.300 0.016 0.000 2.314 135 Y HA -0.135 4.417 4.550 0.002 0.000 0.293 135 Y C 2.629 178.708 175.900 0.298 0.000 1.129 135 Y CA 1.363 59.502 58.100 0.064 0.000 1.201 135 Y CB -0.825 37.682 38.460 0.077 0.000 0.999 135 Y HN 0.131 nan 8.280 nan 0.000 0.541 136 Q N 0.171 120.101 119.800 0.216 0.000 2.084 136 Q HA -0.175 4.166 4.340 0.002 0.000 0.202 136 Q C 1.421 177.538 176.000 0.194 0.000 0.978 136 Q CA 1.577 57.487 55.803 0.179 0.000 0.844 136 Q CB -0.532 28.216 28.738 0.016 0.000 0.898 136 Q HN 0.661 nan 8.270 nan 0.000 0.426 137 N N -0.711 118.065 118.700 0.126 0.000 2.463 137 N HA -0.062 4.679 4.740 0.002 0.000 0.181 137 N C 0.044 175.577 175.510 0.038 0.000 1.078 137 N CA -0.366 52.722 53.050 0.065 0.000 0.902 137 N CB 0.075 38.596 38.487 0.057 0.000 0.970 137 N HN 0.178 nan 8.380 nan 0.000 0.451 138 W N 3.051 124.262 121.300 -0.147 0.000 2.264 138 W HA 0.026 4.688 4.660 0.003 0.000 0.331 138 W C -0.524 175.878 176.519 -0.195 0.000 1.364 138 W CA -0.072 57.135 57.345 -0.231 0.000 1.253 138 W CB 0.519 29.767 29.460 -0.353 0.000 1.215 138 W HN -0.051 nan 8.180 nan 0.000 0.561 139 Q N 8.752 128.004 119.800 -0.913 0.000 2.368 139 Q HA 0.262 4.604 4.340 0.002 0.000 0.263 139 Q C -2.045 173.116 176.000 -1.399 0.000 1.009 139 Q CA -1.928 53.270 55.803 -1.009 0.000 0.818 139 Q CB 1.302 29.733 28.738 -0.512 0.000 1.239 139 Q HN 0.381 nan 8.270 nan 0.000 0.464 140 P HA 0.051 nan 4.420 nan 0.000 0.268 140 P C -0.146 176.733 177.300 -0.702 0.000 1.204 140 P CA 0.126 62.530 63.100 -1.160 0.000 0.768 140 P CB 1.003 32.131 31.700 -0.953 0.000 0.842 141 A N 3.454 125.828 122.820 -0.744 0.000 2.081 141 A HA 0.111 4.433 4.320 0.002 0.000 0.214 141 A C 0.312 177.578 177.584 -0.529 0.000 1.158 141 A CA 0.493 52.091 52.037 -0.733 0.000 0.724 141 A CB -0.177 18.215 19.000 -1.013 0.000 0.826 141 A HN 0.569 nan 8.150 nan 0.000 0.463 142 W N -1.958 119.277 121.300 -0.110 0.000 2.962 142 W HA 0.699 5.360 4.660 0.002 0.000 0.341 142 W C 0.120 176.571 176.519 -0.114 0.000 1.155 142 W CA -1.628 55.663 57.345 -0.090 0.000 1.165 142 W CB 0.794 30.218 29.460 -0.060 0.000 1.435 142 W HN 0.137 nan 8.180 nan 0.000 0.546 143 A N 2.881 125.783 122.820 0.136 0.000 2.466 143 A HA 0.476 4.797 4.320 0.002 0.000 0.238 143 A C -2.183 175.405 177.584 0.007 0.000 1.074 143 A CA -0.754 51.303 52.037 0.034 0.000 0.774 143 A CB -0.771 18.249 19.000 0.033 0.000 1.015 143 A HN 0.210 nan 8.150 nan 0.000 0.498 144 P HA 0.299 nan 4.420 nan 0.000 0.268 144 P C 0.799 177.942 177.300 -0.262 0.000 1.205 144 P CA 1.578 64.495 63.100 -0.306 0.000 0.771 144 P CB 0.577 32.012 31.700 -0.441 0.000 0.858 145 G N 1.739 110.330 108.800 -0.348 0.000 2.198 145 G HA2 -0.269 3.692 3.960 0.002 0.000 0.260 145 G HA3 -0.269 3.692 3.960 0.002 0.000 0.260 145 G C 0.680 175.545 174.900 -0.059 0.000 1.025 145 G CA 0.737 45.786 45.100 -0.085 0.000 0.769 145 G HN 0.663 nan 8.290 nan 0.000 0.507 146 T N -4.536 109.947 114.554 -0.120 0.000 3.026 146 T HA 0.431 4.782 4.350 0.002 0.000 0.245 146 T C 0.741 175.308 174.700 -0.222 0.000 1.004 146 T CA 0.903 62.946 62.100 -0.095 0.000 1.069 146 T CB 0.553 69.391 68.868 -0.049 0.000 1.005 146 T HN 0.462 nan 8.240 nan 0.000 0.472 147 Q N 0.436 120.057 119.800 -0.297 0.000 2.397 147 Q HA 0.502 4.844 4.340 0.002 0.000 0.275 147 Q C -1.379 174.455 176.000 -0.277 0.000 1.090 147 Q CA -0.830 54.709 55.803 -0.439 0.000 0.809 147 Q CB 3.198 31.303 28.738 -1.055 0.000 1.362 147 Q HN 0.215 nan 8.270 nan 0.000 0.431 148 R N 1.998 122.368 120.500 -0.217 0.000 2.265 148 R HA 0.470 4.812 4.340 0.002 0.000 0.319 148 R C -1.452 174.883 176.300 0.058 0.000 1.006 148 R CA -0.480 55.589 56.100 -0.052 0.000 0.880 148 R CB 0.546 30.839 30.300 -0.011 0.000 1.077 148 R HN 0.453 nan 8.270 nan 0.000 0.454 149 L N 6.181 127.522 121.223 0.198 0.000 2.442 149 L HA 0.234 4.575 4.340 0.002 0.000 0.261 149 L C -1.315 175.636 176.870 0.135 0.000 1.000 149 L CA -0.667 54.308 54.840 0.226 0.000 0.882 149 L CB 0.889 43.188 42.059 0.400 0.000 1.207 149 L HN 0.617 nan 8.230 nan 0.000 0.443 150 Y N 4.575 124.776 120.300 -0.165 0.000 2.881 150 Y HA 0.294 4.845 4.550 0.002 0.000 0.335 150 Y C 0.095 175.816 175.900 -0.299 0.000 1.263 150 Y CA 0.996 58.748 58.100 -0.579 0.000 1.572 150 Y CB 0.337 38.526 38.460 -0.453 0.000 1.237 150 Y HN 0.784 nan 8.280 nan 0.000 0.568 151 A N 5.658 128.011 122.820 -0.779 0.000 2.513 151 A HA 0.303 4.625 4.320 0.002 0.000 0.296 151 A C -0.060 177.402 177.584 -0.203 0.000 1.052 151 A CA -0.919 50.936 52.037 -0.302 0.000 0.714 151 A CB 0.918 19.908 19.000 -0.017 0.000 1.279 151 A HN 0.774 nan 8.150 nan 0.000 0.397 152 N N 1.140 119.764 118.700 -0.127 0.000 2.120 152 N HA -0.153 4.588 4.740 0.002 0.000 0.188 152 N C 2.051 177.625 175.510 0.106 0.000 1.024 152 N CA 2.037 55.102 53.050 0.025 0.000 0.852 152 N CB -0.179 38.375 38.487 0.111 0.000 1.003 152 N HN 0.849 nan 8.380 nan 0.000 0.424 153 S N -0.868 114.913 115.700 0.134 0.000 2.474 153 S HA 0.025 4.496 4.470 0.002 0.000 0.235 153 S C 2.033 176.819 174.600 0.309 0.000 0.997 153 S CA 0.996 59.359 58.200 0.271 0.000 0.949 153 S CB -0.079 63.307 63.200 0.312 0.000 0.766 153 S HN 0.194 nan 8.310 nan 0.000 0.517 154 S N 1.194 117.011 115.700 0.195 0.000 2.315 154 S HA 0.236 4.708 4.470 0.002 0.000 0.211 154 S C 1.647 176.336 174.600 0.149 0.000 1.029 154 S CA 0.598 58.902 58.200 0.172 0.000 0.956 154 S CB -0.561 62.756 63.200 0.194 0.000 0.918 154 S HN 0.577 nan 8.310 nan 0.000 0.470 155 I N 1.180 121.835 120.570 0.143 0.000 2.493 155 I HA 0.003 4.175 4.170 0.002 0.000 0.254 155 I C 2.128 178.329 176.117 0.141 0.000 1.160 155 I CA 1.072 62.444 61.300 0.121 0.000 1.445 155 I CB -0.598 37.455 38.000 0.088 0.000 1.086 155 I HN 0.479 nan 8.210 nan 0.000 0.433 156 G N 1.056 109.908 108.800 0.087 0.000 2.446 156 G HA2 -0.306 3.656 3.960 0.002 0.000 0.217 156 G HA3 -0.306 3.656 3.960 0.002 0.000 0.217 156 G C 1.535 176.396 174.900 -0.065 0.000 1.168 156 G CA 0.921 46.009 45.100 -0.021 0.000 0.771 156 G HN 0.378 nan 8.290 nan 0.000 0.551 157 L N -0.232 121.006 121.223 0.024 0.000 2.056 157 L HA 0.138 4.480 4.340 0.002 0.000 0.207 157 L C 2.441 179.267 176.870 -0.073 0.000 1.078 157 L CA 1.523 56.310 54.840 -0.087 0.000 0.749 157 L CB -0.774 41.180 42.059 -0.174 0.000 0.901 157 L HN 0.239 nan 8.230 nan 0.000 0.433 158 F N 0.420 120.313 119.950 -0.095 0.000 2.091 158 F HA -0.125 4.404 4.527 0.002 0.000 0.299 158 F C 2.175 177.921 175.800 -0.090 0.000 1.103 158 F CA 1.865 59.816 58.000 -0.081 0.000 1.228 158 F CB -1.048 37.916 39.000 -0.060 0.000 0.984 158 F HN 0.125 nan 8.300 nan 0.000 0.477 159 G N -0.220 108.461 108.800 -0.199 0.000 2.459 159 G HA2 -0.276 3.686 3.960 0.002 0.000 0.217 159 G HA3 -0.276 3.686 3.960 0.002 0.000 0.217 159 G C 1.829 176.578 174.900 -0.252 0.000 1.183 159 G CA 1.118 46.080 45.100 -0.231 0.000 0.776 159 G HN 0.669 nan 8.290 nan 0.000 0.552 160 A N 0.278 122.888 122.820 -0.350 0.000 1.933 160 A HA 0.143 4.464 4.320 0.002 0.000 0.218 160 A C 2.439 179.847 177.584 -0.294 0.000 1.175 160 A CA 1.285 53.137 52.037 -0.309 0.000 0.628 160 A CB -0.317 18.464 19.000 -0.366 0.000 0.814 160 A HN 0.367 nan 8.150 nan 0.000 0.444 161 L N -1.116 119.904 121.223 -0.339 0.000 2.179 161 L HA -0.052 4.290 4.340 0.002 0.000 0.208 161 L C 2.994 179.592 176.870 -0.454 0.000 1.096 161 L CA 0.734 55.374 54.840 -0.335 0.000 0.779 161 L CB -0.531 41.391 42.059 -0.228 0.000 0.922 161 L HN 0.406 nan 8.230 nan 0.000 0.443 162 A N 0.384 122.875 122.820 -0.549 0.000 2.024 162 A HA -0.153 4.168 4.320 0.002 0.000 0.220 162 A C 2.116 179.465 177.584 -0.392 0.000 1.164 162 A CA 1.932 53.612 52.037 -0.595 0.000 0.643 162 A CB -0.694 17.818 19.000 -0.814 0.000 0.806 162 A HN 0.354 nan 8.150 nan 0.000 0.451 163 V N -3.651 116.098 119.914 -0.275 0.000 3.649 163 V HA 0.168 4.290 4.120 0.002 0.000 0.275 163 V C 1.839 177.832 176.094 -0.168 0.000 1.281 163 V CA 1.446 63.630 62.300 -0.193 0.000 1.143 163 V CB -0.336 31.411 31.823 -0.126 0.000 0.892 163 V HN 0.262 nan 8.190 nan 0.000 0.441 164 K N 2.038 122.322 120.400 -0.194 0.000 2.032 164 K HA -0.002 4.319 4.320 0.002 0.000 0.209 164 K C -0.111 176.451 176.600 -0.063 0.000 1.048 164 K CA 2.236 58.451 56.287 -0.120 0.000 0.927 164 K CB -1.547 30.898 32.500 -0.091 0.000 0.712 164 K HN 0.479 nan 8.250 nan 0.000 0.441 165 P HA -0.130 nan 4.420 nan 0.000 0.218 165 P C 1.023 178.303 177.300 -0.034 0.000 1.149 165 P CA 1.546 64.642 63.100 -0.006 0.000 0.817 165 P CB -0.099 31.607 31.700 0.010 0.000 0.785 166 S N -1.340 114.318 115.700 -0.070 0.000 2.419 166 S HA -0.011 4.461 4.470 0.002 0.000 0.233 166 S C 1.965 176.529 174.600 -0.061 0.000 1.016 166 S CA 1.311 59.469 58.200 -0.070 0.000 0.974 166 S CB -1.579 61.561 63.200 -0.099 0.000 0.786 166 S HN 0.312 nan 8.310 nan 0.000 0.492 167 G N 0.675 109.440 108.800 -0.059 0.000 2.234 167 G HA2 -0.252 3.710 3.960 0.002 0.000 0.260 167 G HA3 -0.252 3.710 3.960 0.002 0.000 0.260 167 G C 0.033 174.896 174.900 -0.061 0.000 0.987 167 G CA 0.415 45.485 45.100 -0.051 0.000 0.625 167 G HN 0.597 nan 8.290 nan 0.000 0.532 168 L N 2.029 123.206 121.223 -0.077 0.000 2.395 168 L HA 0.539 4.880 4.340 0.002 0.000 0.269 168 L C 1.548 178.367 176.870 -0.085 0.000 1.133 168 L CA -0.091 54.697 54.840 -0.086 0.000 0.812 168 L CB 1.188 43.180 42.059 -0.111 0.000 1.125 168 L HN 0.437 nan 8.230 nan 0.000 0.452 169 S N 1.079 116.735 115.700 -0.073 0.000 2.576 169 S HA -0.005 4.466 4.470 0.002 0.000 0.272 169 S C 0.913 175.481 174.600 -0.054 0.000 1.352 169 S CA -0.325 57.845 58.200 -0.050 0.000 1.021 169 S CB 0.364 63.540 63.200 -0.040 0.000 0.887 169 S HN 0.550 nan 8.310 nan 0.000 0.542 170 F N 1.335 121.190 119.950 -0.159 0.000 2.120 170 F HA -0.115 4.413 4.527 0.003 0.000 0.300 170 F C 2.474 178.160 175.800 -0.190 0.000 1.095 170 F CA 2.318 60.208 58.000 -0.183 0.000 1.249 170 F CB -0.421 38.468 39.000 -0.184 0.000 0.995 170 F HN 0.954 nan 8.300 nan 0.000 0.480 171 E N -0.396 119.767 120.200 -0.061 0.000 2.051 171 E HA -0.325 4.026 4.350 0.002 0.000 0.192 171 E C 2.241 178.704 176.600 -0.230 0.000 0.991 171 E CA 1.365 57.679 56.400 -0.144 0.000 0.799 171 E CB -0.291 29.394 29.700 -0.025 0.000 0.748 171 E HN 0.419 nan 8.360 nan 0.000 0.449 172 Q N 0.620 120.320 119.800 -0.166 0.000 2.061 172 Q HA -0.149 4.192 4.340 0.002 0.000 0.204 172 Q C 1.860 177.721 176.000 -0.233 0.000 0.984 172 Q CA 2.204 57.911 55.803 -0.159 0.000 0.846 172 Q CB -0.587 28.084 28.738 -0.110 0.000 0.902 172 Q HN 0.352 nan 8.270 nan 0.000 0.421 173 A N -0.142 122.505 122.820 -0.289 0.000 1.877 173 A HA -0.199 4.123 4.320 0.002 0.000 0.216 173 A C 2.102 179.414 177.584 -0.453 0.000 1.186 173 A CA 1.961 53.798 52.037 -0.333 0.000 0.620 173 A CB -0.688 18.106 19.000 -0.343 0.000 0.822 173 A HN 0.525 nan 8.150 nan 0.000 0.443 174 M N -0.825 118.373 119.600 -0.672 0.000 2.086 174 M HA -0.155 4.327 4.480 0.002 0.000 0.261 174 M C 2.163 177.908 176.300 -0.925 0.000 1.067 174 M CA 2.337 57.096 55.300 -0.902 0.000 1.116 174 M CB -0.476 31.425 32.600 -1.164 0.000 1.348 174 M HN 0.456 nan 8.290 nan 0.000 0.407 175 Q N -0.636 118.791 119.800 -0.622 0.000 2.020 175 Q HA -0.126 4.215 4.340 0.002 0.000 0.202 175 Q C 1.858 177.737 176.000 -0.201 0.000 0.982 175 Q CA 2.886 58.507 55.803 -0.305 0.000 0.838 175 Q CB -0.924 27.751 28.738 -0.105 0.000 0.899 175 Q HN 0.559 nan 8.270 nan 0.000 0.423 176 T N 0.131 114.566 114.554 -0.197 0.000 2.857 176 T HA -0.015 4.337 4.350 0.002 0.000 0.266 176 T C 1.551 176.177 174.700 -0.124 0.000 1.048 176 T CA 1.432 63.453 62.100 -0.132 0.000 1.139 176 T CB -0.046 68.752 68.868 -0.117 0.000 0.874 176 T HN 0.301 nan 8.240 nan 0.000 0.455 177 R N -0.442 119.953 120.500 -0.174 0.000 2.254 177 R HA 0.273 4.615 4.340 0.002 0.000 0.193 177 R C 1.652 177.898 176.300 -0.091 0.000 0.929 177 R CA 0.235 56.258 56.100 -0.128 0.000 1.038 177 R CB 0.462 30.674 30.300 -0.147 0.000 1.009 177 R HN 0.208 nan 8.270 nan 0.000 0.512 178 V N -0.913 118.912 119.914 -0.148 0.000 3.054 178 V HA 0.037 4.158 4.120 0.002 0.000 0.227 178 V C 1.408 177.571 176.094 0.115 0.000 1.252 178 V CA 0.509 62.796 62.300 -0.022 0.000 1.279 178 V CB -0.313 31.462 31.823 -0.080 0.000 1.118 178 V HN -0.022 nan 8.190 nan 0.000 0.504 179 F N 1.462 121.347 119.950 -0.109 0.000 2.051 179 F HA -0.155 4.373 4.527 0.002 0.000 0.296 179 F C 2.672 178.395 175.800 -0.127 0.000 1.122 179 F CA 1.722 59.623 58.000 -0.165 0.000 1.201 179 F CB -1.225 37.592 39.000 -0.305 0.000 0.978 179 F HN 0.191 nan 8.300 nan 0.000 0.472 180 Q N 1.001 120.846 119.800 0.075 0.000 2.030 180 Q HA -0.182 4.159 4.340 0.002 0.000 0.204 180 Q C -0.647 175.362 176.000 0.015 0.000 0.986 180 Q CA 2.044 57.852 55.803 0.007 0.000 0.843 180 Q CB -1.719 27.006 28.738 -0.020 0.000 0.904 180 Q HN 0.198 nan 8.270 nan 0.000 0.420 181 P HA -0.073 nan 4.420 nan 0.000 0.218 181 P C 1.005 178.334 177.300 0.050 0.000 1.149 181 P CA 1.109 64.225 63.100 0.028 0.000 0.817 181 P CB -0.136 31.580 31.700 0.027 0.000 0.785 182 L N -1.421 119.856 121.223 0.091 0.000 2.592 182 L HA 0.157 4.499 4.340 0.002 0.000 0.227 182 L C 0.419 177.338 176.870 0.080 0.000 1.127 182 L CA 0.159 55.068 54.840 0.116 0.000 0.884 182 L CB -0.628 41.568 42.059 0.228 0.000 1.065 182 L HN -0.058 nan 8.230 nan 0.000 0.457 183 K N 0.456 120.879 120.400 0.039 0.000 3.129 183 K HA -0.166 4.155 4.320 0.002 0.000 0.273 183 K C -0.241 176.343 176.600 -0.026 0.000 1.123 183 K CA 0.373 56.660 56.287 0.001 0.000 0.800 183 K CB -1.699 30.808 32.500 0.011 0.000 1.238 183 K HN 0.290 nan 8.250 nan 0.000 0.492 184 L N 1.341 122.532 121.223 -0.054 0.000 2.387 184 L HA 0.136 4.477 4.340 0.002 0.000 0.267 184 L C 0.938 177.570 176.870 -0.396 0.000 1.197 184 L CA -0.416 54.315 54.840 -0.183 0.000 1.070 184 L CB 0.119 42.052 42.059 -0.210 0.000 1.349 184 L HN 0.169 nan 8.230 nan 0.000 0.422 185 N N 0.171 118.663 118.700 -0.346 0.000 2.336 185 N HA 0.007 4.749 4.740 0.002 0.000 0.189 185 N C 0.262 175.174 175.510 -0.996 0.000 1.113 185 N CA 0.410 53.120 53.050 -0.566 0.000 0.858 185 N CB 0.300 38.553 38.487 -0.389 0.000 0.970 185 N HN 0.582 nan 8.380 nan 0.000 0.471 186 H N -1.361 117.360 119.070 -0.582 0.000 2.651 186 H HA 0.297 4.854 4.556 0.002 0.000 0.241 186 H C -0.646 174.159 175.328 -0.872 0.000 1.225 186 H CA -0.182 55.560 56.048 -0.509 0.000 0.942 186 H CB 0.456 30.160 29.762 -0.096 0.000 1.996 186 H HN -0.177 nan 8.280 nan 0.000 0.600 187 T N 0.514 114.206 114.554 -1.437 0.000 2.812 187 T HA 0.369 4.721 4.350 0.002 0.000 0.282 187 T C -1.018 172.689 174.700 -1.655 0.000 0.990 187 T CA -0.636 60.629 62.100 -1.392 0.000 0.960 187 T CB 1.059 69.038 68.868 -1.481 0.000 0.948 187 T HN 0.266 nan 8.240 nan 0.000 0.438 188 W N 1.888 122.856 121.300 -0.553 0.000 3.022 188 W HA 0.573 5.234 4.660 0.003 0.000 0.335 188 W C 0.527 176.908 176.519 -0.230 0.000 1.133 188 W CA -0.883 56.269 57.345 -0.322 0.000 1.219 188 W CB 0.952 30.231 29.460 -0.302 0.000 1.409 188 W HN 0.484 nan 8.180 nan 0.000 0.507 189 I N 1.615 122.269 120.570 0.141 0.000 2.585 189 I HA -0.047 4.125 4.170 0.002 0.000 0.254 189 I C 0.317 176.430 176.117 -0.007 0.000 1.129 189 I CA 0.884 62.214 61.300 0.050 0.000 1.455 189 I CB -0.020 38.024 38.000 0.074 0.000 1.111 189 I HN 0.312 nan 8.210 nan 0.000 0.433 190 N N 1.001 119.707 118.700 0.010 0.000 2.442 190 N HA 0.246 4.987 4.740 0.002 0.000 0.274 190 N C -0.883 174.507 175.510 -0.200 0.000 1.002 190 N CA -0.291 52.703 53.050 -0.093 0.000 0.910 190 N CB 2.676 41.118 38.487 -0.075 0.000 1.244 190 N HN -0.227 nan 8.380 nan 0.000 0.492 191 V N 4.175 123.870 119.914 -0.365 0.000 2.450 191 V HA 0.092 4.213 4.120 0.002 0.000 0.281 191 V C -1.788 173.963 176.094 -0.572 0.000 1.019 191 V CA -0.775 61.154 62.300 -0.619 0.000 1.062 191 V CB -0.043 31.294 31.823 -0.810 0.000 0.979 191 V HN 0.476 nan 8.190 nan 0.000 0.477 192 P HA 0.249 nan 4.420 nan 0.000 0.274 192 P C -2.104 174.944 177.300 -0.419 0.000 1.231 192 P CA -1.784 60.968 63.100 -0.580 0.000 0.790 192 P CB 0.225 31.458 31.700 -0.779 0.000 0.951 193 P HA -0.253 nan 4.420 nan 0.000 0.217 193 P C 1.215 178.415 177.300 -0.165 0.000 1.151 193 P CA 2.091 65.087 63.100 -0.173 0.000 0.849 193 P CB -0.396 31.230 31.700 -0.122 0.000 0.787 194 A N -0.236 122.463 122.820 -0.200 0.000 2.019 194 A HA -0.162 4.159 4.320 0.002 0.000 0.219 194 A C 1.775 179.274 177.584 -0.143 0.000 1.164 194 A CA 1.399 53.346 52.037 -0.149 0.000 0.644 194 A CB -0.638 18.276 19.000 -0.142 0.000 0.805 194 A HN 0.142 nan 8.150 nan 0.000 0.449 195 E N -0.295 119.758 120.200 -0.245 0.000 2.498 195 E HA 0.031 4.383 4.350 0.002 0.000 0.203 195 E C 0.887 177.400 176.600 -0.146 0.000 1.013 195 E CA -0.087 56.196 56.400 -0.195 0.000 0.927 195 E CB -0.014 29.477 29.700 -0.347 0.000 1.012 195 E HN 0.569 nan 8.360 nan 0.000 0.482 196 E N 1.511 121.634 120.200 -0.129 0.000 2.153 196 E HA -0.186 4.166 4.350 0.002 0.000 0.194 196 E C 1.897 178.510 176.600 0.021 0.000 0.988 196 E CA 0.933 57.306 56.400 -0.046 0.000 0.811 196 E CB -0.110 29.569 29.700 -0.035 0.000 0.746 196 E HN 0.450 nan 8.360 nan 0.000 0.466 197 K N 0.447 120.855 120.400 0.013 0.000 2.280 197 K HA -0.081 4.241 4.320 0.002 0.000 0.202 197 K C 1.361 177.990 176.600 0.048 0.000 1.047 197 K CA 1.233 57.544 56.287 0.040 0.000 0.942 197 K CB -0.002 32.516 32.500 0.030 0.000 0.739 197 K HN -0.088 nan 8.250 nan 0.000 0.457 198 N N -0.262 118.461 118.700 0.038 0.000 2.299 198 N HA -0.042 4.699 4.740 0.002 0.000 0.187 198 N C -0.754 174.798 175.510 0.069 0.000 1.099 198 N CA 0.063 53.139 53.050 0.043 0.000 0.867 198 N CB 0.119 38.627 38.487 0.035 0.000 0.974 198 N HN 0.182 nan 8.380 nan 0.000 0.477 199 Y N 2.736 122.965 120.300 -0.119 0.000 2.584 199 Y HA 0.393 4.945 4.550 0.002 0.000 0.351 199 Y C 0.223 176.032 175.900 -0.152 0.000 1.030 199 Y CA -1.713 56.275 58.100 -0.187 0.000 1.332 199 Y CB -0.527 37.749 38.460 -0.306 0.000 1.148 199 Y HN -0.038 nan 8.280 nan 0.000 0.528 200 A N 6.123 128.937 122.820 -0.010 0.000 2.445 200 A HA 0.162 4.484 4.320 0.002 0.000 0.242 200 A C -0.686 176.866 177.584 -0.053 0.000 1.075 200 A CA -0.365 51.651 52.037 -0.034 0.000 0.777 200 A CB 0.096 19.013 19.000 -0.138 0.000 1.013 200 A HN 0.877 nan 8.150 nan 0.000 0.493 201 W N 0.949 122.214 121.300 -0.058 0.000 2.315 201 W HA 0.482 5.143 4.660 0.002 0.000 0.316 201 W C 0.938 177.096 176.519 -0.601 0.000 1.211 201 W CA 0.433 57.533 57.345 -0.408 0.000 1.201 201 W CB 1.150 30.241 29.460 -0.615 0.000 1.184 201 W HN 0.947 nan 8.180 nan 0.000 0.544 202 G N 1.636 110.164 108.800 -0.453 0.000 2.507 202 G HA2 0.412 4.373 3.960 0.002 0.000 0.271 202 G HA3 0.412 4.373 3.960 0.002 0.000 0.271 202 G C -2.021 172.469 174.900 -0.682 0.000 1.189 202 G CA -0.413 44.171 45.100 -0.861 0.000 0.859 202 G HN 0.441 nan 8.290 nan 0.000 0.542 203 Y N -0.216 119.978 120.300 -0.178 0.000 2.326 203 Y HA 0.509 5.060 4.550 0.002 0.000 0.329 203 Y C 0.447 176.329 175.900 -0.029 0.000 0.973 203 Y CA -0.763 57.295 58.100 -0.071 0.000 1.162 203 Y CB 2.118 40.545 38.460 -0.055 0.000 1.147 203 Y HN 0.487 nan 8.280 nan 0.000 0.456 204 R N 2.590 123.145 120.500 0.092 0.000 2.476 204 R HA 0.316 4.658 4.340 0.002 0.000 0.305 204 R C -0.480 175.859 176.300 0.066 0.000 0.965 204 R CA -0.369 55.776 56.100 0.076 0.000 0.867 204 R CB 0.741 31.074 30.300 0.055 0.000 1.176 204 R HN 0.894 nan 8.270 nan 0.000 0.447 205 E N 2.588 122.825 120.200 0.061 0.000 2.440 205 E HA -0.273 4.079 4.350 0.002 0.000 0.246 205 E C 0.496 177.121 176.600 0.042 0.000 1.165 205 E CA 0.774 57.199 56.400 0.042 0.000 0.726 205 E CB -1.076 28.641 29.700 0.029 0.000 1.271 205 E HN 1.184 nan 8.360 nan 0.000 0.397 206 G N -0.182 108.660 108.800 0.069 0.000 2.179 206 G HA2 -0.367 3.595 3.960 0.002 0.000 0.260 206 G HA3 -0.367 3.595 3.960 0.002 0.000 0.260 206 G C 0.213 175.183 174.900 0.117 0.000 0.977 206 G CA 0.822 45.964 45.100 0.069 0.000 0.641 206 G HN 0.257 nan 8.290 nan 0.000 0.533 207 K N 0.609 121.067 120.400 0.096 0.000 2.110 207 K HA 0.680 5.001 4.320 0.002 0.000 0.263 207 K C 0.444 177.013 176.600 -0.052 0.000 0.975 207 K CA -0.011 56.289 56.287 0.022 0.000 0.895 207 K CB 1.641 34.125 32.500 -0.027 0.000 1.060 207 K HN 0.429 nan 8.250 nan 0.000 0.448 208 A N 2.306 124.976 122.820 -0.250 0.000 2.404 208 A HA 0.391 4.713 4.320 0.002 0.000 0.273 208 A C -0.145 177.225 177.584 -0.356 0.000 1.144 208 A CA -0.451 51.212 52.037 -0.623 0.000 0.806 208 A CB -0.180 18.261 19.000 -0.931 0.000 1.080 208 A HN 0.501 nan 8.150 nan 0.000 0.509 209 V N 1.056 120.865 119.914 -0.175 0.000 2.925 209 V HA 0.703 4.825 4.120 0.002 0.000 0.311 209 V C -0.694 175.471 176.094 0.119 0.000 1.104 209 V CA -0.833 61.492 62.300 0.041 0.000 0.954 209 V CB 1.246 33.093 31.823 0.040 0.000 1.022 209 V HN 0.945 nan 8.190 nan 0.000 0.427 210 H N 0.656 119.876 119.070 0.250 0.000 2.731 210 H HA 0.677 5.234 4.556 0.002 0.000 0.368 210 H C -0.420 175.015 175.328 0.178 0.000 1.168 210 H CA -0.985 55.153 56.048 0.150 0.000 1.181 210 H CB 2.247 31.982 29.762 -0.046 0.000 1.743 210 H HN 0.792 nan 8.280 nan 0.000 0.547 211 V N 2.778 122.895 119.914 0.337 0.000 2.694 211 V HA -0.019 4.102 4.120 0.002 0.000 0.306 211 V C 0.094 176.314 176.094 0.210 0.000 1.054 211 V CA 0.259 62.708 62.300 0.248 0.000 1.161 211 V CB 0.426 32.399 31.823 0.251 0.000 0.916 211 V HN 0.859 nan 8.190 nan 0.000 0.490 212 S N 7.373 123.179 115.700 0.176 0.000 2.584 212 S HA 0.605 5.076 4.470 0.002 0.000 0.273 212 S C -2.417 172.274 174.600 0.151 0.000 1.311 212 S CA -1.180 57.106 58.200 0.143 0.000 1.034 212 S CB 1.071 64.336 63.200 0.107 0.000 0.939 212 S HN 0.756 nan 8.310 nan 0.000 0.513 213 P HA 0.532 nan 4.420 nan 0.000 0.269 213 P C 0.058 177.409 177.300 0.084 0.000 1.209 213 P CA -0.068 63.078 63.100 0.076 0.000 0.776 213 P CB 0.492 32.216 31.700 0.039 0.000 0.876 214 G N -0.104 108.737 108.800 0.069 0.000 2.646 214 G HA2 0.558 4.519 3.960 0.002 0.000 0.291 214 G HA3 0.558 4.519 3.960 0.002 0.000 0.291 214 G C -1.472 173.423 174.900 -0.007 0.000 1.445 214 G CA -0.527 44.612 45.100 0.065 0.000 0.814 214 G HN 0.526 nan 8.290 nan 0.000 0.495 215 A N 0.091 122.896 122.820 -0.026 0.000 2.520 215 A HA 0.544 4.865 4.320 0.002 0.000 0.245 215 A C 1.345 178.878 177.584 -0.085 0.000 1.072 215 A CA 0.426 52.427 52.037 -0.060 0.000 0.761 215 A CB -0.442 18.519 19.000 -0.066 0.000 1.004 215 A HN 1.739 nan 8.150 nan 0.000 0.499 216 L N 0.607 121.746 121.223 -0.139 0.000 3.843 216 L HA -0.315 4.027 4.340 0.002 0.000 0.411 216 L C 1.122 177.777 176.870 -0.359 0.000 1.205 216 L CA 0.613 55.320 54.840 -0.221 0.000 0.945 216 L CB -1.766 40.220 42.059 -0.122 0.000 1.929 216 L HN 1.005 nan 8.230 nan 0.000 0.934 217 D N 0.155 120.294 120.400 -0.434 0.000 2.097 217 D HA -0.125 4.516 4.640 0.002 0.000 0.197 217 D C 1.975 177.842 176.300 -0.723 0.000 0.984 217 D CA 1.366 54.830 54.000 -0.892 0.000 0.826 217 D CB -0.116 40.332 40.800 -0.587 0.000 0.973 217 D HN 0.425 nan 8.370 nan 0.000 0.460 218 A N 0.841 123.416 122.820 -0.408 0.000 1.908 218 A HA -0.238 4.083 4.320 0.002 0.000 0.218 218 A C 2.112 179.526 177.584 -0.283 0.000 1.181 218 A CA 2.052 53.945 52.037 -0.240 0.000 0.627 218 A CB -0.711 18.232 19.000 -0.095 0.000 0.818 218 A HN 0.234 nan 8.150 nan 0.000 0.445 219 E N -0.596 119.243 120.200 -0.602 0.000 2.216 219 E HA 0.159 4.511 4.350 0.002 0.000 0.192 219 E C 1.949 178.403 176.600 -0.242 0.000 0.988 219 E CA 1.157 57.126 56.400 -0.717 0.000 0.834 219 E CB -0.187 28.978 29.700 -0.891 0.000 0.772 219 E HN 0.604 nan 8.360 nan 0.000 0.479 220 A N -0.407 122.273 122.820 -0.233 0.000 2.013 220 A HA 0.109 4.430 4.320 0.002 0.000 0.204 220 A C 0.869 178.529 177.584 0.127 0.000 1.262 220 A CA 0.572 52.599 52.037 -0.018 0.000 0.800 220 A CB 0.044 19.088 19.000 0.073 0.000 0.909 220 A HN 0.396 nan 8.150 nan 0.000 0.472 221 Y N -4.141 116.178 120.300 0.031 0.000 3.022 221 Y HA 0.470 5.021 4.550 0.002 0.000 0.275 221 Y C 0.918 176.841 175.900 0.037 0.000 1.071 221 Y CA -0.364 57.769 58.100 0.055 0.000 1.276 221 Y CB -0.397 38.100 38.460 0.061 0.000 1.325 221 Y HN 0.003 nan 8.280 nan 0.000 0.594 222 G N 0.732 109.472 108.800 -0.101 0.000 3.088 222 G HA2 0.321 4.282 3.960 0.002 0.000 0.217 222 G HA3 0.321 4.282 3.960 0.002 0.000 0.217 222 G C -0.147 174.727 174.900 -0.044 0.000 1.159 222 G CA 0.145 45.191 45.100 -0.090 0.000 0.760 222 G HN 0.113 nan 8.290 nan 0.000 0.550 223 V N 0.690 120.584 119.914 -0.034 0.000 2.583 223 V HA 0.398 4.520 4.120 0.002 0.000 0.287 223 V C -0.255 175.763 176.094 -0.126 0.000 1.051 223 V CA -0.336 61.893 62.300 -0.119 0.000 1.010 223 V CB 1.358 33.029 31.823 -0.254 0.000 0.988 223 V HN 0.149 nan 8.190 nan 0.000 0.478 224 K N 2.468 122.761 120.400 -0.178 0.000 2.316 224 K HA 0.796 5.117 4.320 0.002 0.000 0.251 224 K C -0.568 175.931 176.600 -0.168 0.000 0.934 224 K CA -0.221 55.971 56.287 -0.158 0.000 0.802 224 K CB 2.064 34.412 32.500 -0.254 0.000 1.171 224 K HN 0.685 nan 8.250 nan 0.000 0.426 225 S N 0.049 115.713 115.700 -0.059 0.000 2.596 225 S HA 0.586 5.058 4.470 0.002 0.000 0.270 225 S C -1.159 173.510 174.600 0.116 0.000 1.155 225 S CA -0.740 57.422 58.200 -0.062 0.000 0.827 225 S CB 1.026 64.158 63.200 -0.114 0.000 1.130 225 S HN 0.689 nan 8.310 nan 0.000 0.467 226 T N 0.295 114.902 114.554 0.088 0.000 2.881 226 T HA 0.496 4.847 4.350 0.002 0.000 0.278 226 T C 1.299 176.096 174.700 0.162 0.000 0.982 226 T CA -0.508 61.684 62.100 0.153 0.000 0.989 226 T CB 0.684 69.576 68.868 0.040 0.000 1.058 226 T HN 0.433 nan 8.240 nan 0.000 0.529 227 I N 0.717 121.392 120.570 0.175 0.000 2.361 227 I HA -0.051 4.120 4.170 0.002 0.000 0.251 227 I C 2.371 178.602 176.117 0.190 0.000 1.133 227 I CA 1.471 62.884 61.300 0.188 0.000 1.413 227 I CB -0.563 37.566 38.000 0.215 0.000 1.073 227 I HN 0.819 nan 8.210 nan 0.000 0.424 228 E N -0.031 120.159 120.200 -0.018 0.000 2.047 228 E HA -0.223 4.129 4.350 0.002 0.000 0.191 228 E C 1.738 178.408 176.600 0.116 0.000 0.987 228 E CA 1.489 57.867 56.400 -0.036 0.000 0.799 228 E CB -0.179 29.367 29.700 -0.257 0.000 0.752 228 E HN 0.471 nan 8.360 nan 0.000 0.449 229 D N 0.132 120.575 120.400 0.071 0.000 2.117 229 D HA -0.129 4.512 4.640 0.002 0.000 0.197 229 D C 1.829 178.243 176.300 0.190 0.000 0.987 229 D CA 0.963 55.012 54.000 0.082 0.000 0.829 229 D CB -0.007 40.773 40.800 -0.033 0.000 0.961 229 D HN 0.056 nan 8.370 nan 0.000 0.460 230 M N 0.272 120.003 119.600 0.218 0.000 2.175 230 M HA 0.010 4.491 4.480 0.002 0.000 0.264 230 M C 2.226 178.710 176.300 0.306 0.000 1.063 230 M CA 0.717 56.207 55.300 0.318 0.000 1.119 230 M CB -1.132 31.637 32.600 0.281 0.000 1.377 230 M HN -0.009 nan 8.290 nan 0.000 0.415 231 A N -0.101 122.875 122.820 0.260 0.000 1.902 231 A HA -0.205 4.116 4.320 0.002 0.000 0.217 231 A C 2.393 180.050 177.584 0.122 0.000 1.181 231 A CA 1.962 54.112 52.037 0.188 0.000 0.623 231 A CB -0.724 18.423 19.000 0.245 0.000 0.818 231 A HN 0.471 nan 8.150 nan 0.000 0.443 232 R N -1.379 119.219 120.500 0.162 0.000 2.096 232 R HA -0.172 4.170 4.340 0.002 0.000 0.235 232 R C 2.162 178.558 176.300 0.159 0.000 1.127 232 R CA 1.533 57.708 56.100 0.125 0.000 0.968 232 R CB -0.383 29.997 30.300 0.133 0.000 0.861 232 R HN 0.841 nan 8.270 nan 0.000 0.440 233 W N 0.517 121.839 121.300 0.036 0.000 2.355 233 W HA -0.204 4.458 4.660 0.002 0.000 0.309 233 W C 1.440 177.911 176.519 -0.080 0.000 1.206 233 W CA 1.274 58.632 57.345 0.022 0.000 1.284 233 W CB -0.118 29.396 29.460 0.092 0.000 1.145 233 W HN -0.029 nan 8.180 nan 0.000 0.502 234 V N 1.160 120.984 119.914 -0.149 0.000 2.295 234 V HA -0.348 3.773 4.120 0.002 0.000 0.246 234 V C 2.406 178.138 176.094 -0.603 0.000 1.049 234 V CA 2.484 64.505 62.300 -0.464 0.000 1.024 234 V CB -1.200 30.499 31.823 -0.206 0.000 0.648 234 V HN 0.181 nan 8.190 nan 0.000 0.447 235 Q N 0.545 120.147 119.800 -0.330 0.000 2.084 235 Q HA -0.169 4.172 4.340 0.002 0.000 0.202 235 Q C 2.298 178.097 176.000 -0.335 0.000 0.978 235 Q CA 2.350 57.974 55.803 -0.298 0.000 0.844 235 Q CB -0.547 28.095 28.738 -0.160 0.000 0.898 235 Q HN 0.621 nan 8.270 nan 0.000 0.426 236 S N 0.526 116.046 115.700 -0.301 0.000 2.382 236 S HA -0.088 4.384 4.470 0.002 0.000 0.228 236 S C 1.581 175.915 174.600 -0.444 0.000 1.027 236 S CA 1.263 59.294 58.200 -0.281 0.000 0.991 236 S CB -0.328 62.781 63.200 -0.153 0.000 0.823 236 S HN 0.502 nan 8.310 nan 0.000 0.469 237 N N 0.990 119.249 118.700 -0.734 0.000 2.354 237 N HA 0.128 4.870 4.740 0.002 0.000 0.179 237 N C 1.663 176.647 175.510 -0.878 0.000 1.021 237 N CA 0.484 53.013 53.050 -0.868 0.000 0.887 237 N CB -0.155 37.604 38.487 -1.213 0.000 0.974 237 N HN 0.311 nan 8.380 nan 0.000 0.437 238 L N 0.530 121.176 121.223 -0.961 0.000 2.056 238 L HA -0.060 4.281 4.340 0.002 0.000 0.207 238 L C 1.128 177.792 176.870 -0.344 0.000 1.078 238 L CA 1.172 55.631 54.840 -0.635 0.000 0.749 238 L CB 0.074 41.815 42.059 -0.530 0.000 0.901 238 L HN -0.044 nan 8.230 nan 0.000 0.433 239 K N -0.651 119.563 120.400 -0.309 0.000 2.842 239 K HA 0.194 4.515 4.320 0.002 0.000 0.176 239 K C -1.935 174.561 176.600 -0.174 0.000 1.080 239 K CA -1.241 54.925 56.287 -0.202 0.000 0.954 239 K CB 1.109 33.507 32.500 -0.169 0.000 1.203 239 K HN -0.145 nan 8.250 nan 0.000 0.611 240 P HA -0.121 nan 4.420 nan 0.000 0.223 240 P C 0.945 178.195 177.300 -0.084 0.000 1.151 240 P CA 0.704 63.727 63.100 -0.127 0.000 0.787 240 P CB 0.285 31.915 31.700 -0.116 0.000 0.788 241 L N -0.269 120.905 121.223 -0.081 0.000 2.362 241 L HA -0.097 4.245 4.340 0.002 0.000 0.219 241 L C 1.727 178.564 176.870 -0.054 0.000 1.134 241 L CA 1.130 55.934 54.840 -0.060 0.000 0.807 241 L CB -0.859 41.165 42.059 -0.058 0.000 0.927 241 L HN -0.092 nan 8.230 nan 0.000 0.447 242 D N 0.102 120.464 120.400 -0.064 0.000 2.347 242 D HA 0.085 4.727 4.640 0.002 0.000 0.215 242 D C 0.745 177.020 176.300 -0.042 0.000 0.976 242 D CA 0.610 54.577 54.000 -0.055 0.000 0.884 242 D CB 0.111 40.872 40.800 -0.065 0.000 0.915 242 D HN 0.226 nan 8.370 nan 0.000 0.526 243 I N 1.672 122.217 120.570 -0.041 0.000 2.416 243 I HA 0.001 4.173 4.170 0.002 0.000 0.288 243 I C 1.324 177.431 176.117 -0.017 0.000 1.051 243 I CA -0.349 60.936 61.300 -0.024 0.000 1.375 243 I CB 0.958 38.946 38.000 -0.021 0.000 1.407 243 I HN -0.210 nan 8.210 nan 0.000 0.516 244 N N 3.976 122.670 118.700 -0.011 0.000 2.216 244 N HA -0.085 4.656 4.740 0.002 0.000 0.183 244 N C 0.138 175.644 175.510 -0.007 0.000 1.017 244 N CA 0.831 53.875 53.050 -0.010 0.000 0.861 244 N CB -0.052 38.430 38.487 -0.008 0.000 0.986 244 N HN 0.540 nan 8.380 nan 0.000 0.428 245 E N 1.532 121.731 120.200 -0.002 0.000 2.220 245 E HA 0.053 4.404 4.350 0.002 0.000 0.272 245 E C 0.966 177.566 176.600 -0.000 0.000 1.099 245 E CA -0.114 56.286 56.400 -0.001 0.000 0.907 245 E CB 0.730 30.433 29.700 0.004 0.000 1.022 245 E HN -0.060 nan 8.360 nan 0.000 0.428 246 K N 1.703 122.102 120.400 -0.003 0.000 2.020 246 K HA -0.159 4.163 4.320 0.002 0.000 0.212 246 K C 1.982 178.584 176.600 0.003 0.000 1.050 246 K CA 2.114 58.399 56.287 -0.002 0.000 0.929 246 K CB -0.890 31.608 32.500 -0.003 0.000 0.714 246 K HN 0.682 nan 8.250 nan 0.000 0.443 247 T N -0.131 114.425 114.554 0.004 0.000 2.867 247 T HA -0.095 4.256 4.350 0.002 0.000 0.268 247 T C 1.931 176.642 174.700 0.019 0.000 1.057 247 T CA 0.821 62.927 62.100 0.009 0.000 1.136 247 T CB -0.250 68.619 68.868 0.002 0.000 0.874 247 T HN 0.021 nan 8.240 nan 0.000 0.466 248 L N 1.289 122.523 121.223 0.020 0.000 2.072 248 L HA 0.098 4.439 4.340 0.002 0.000 0.205 248 L C 2.809 179.700 176.870 0.036 0.000 1.079 248 L CA 1.832 56.695 54.840 0.038 0.000 0.752 248 L CB -1.110 40.974 42.059 0.043 0.000 0.906 248 L HN 0.406 nan 8.230 nan 0.000 0.436 249 Q N -0.828 118.981 119.800 0.015 0.000 2.061 249 Q HA -0.317 4.024 4.340 0.002 0.000 0.204 249 Q C 2.314 178.317 176.000 0.005 0.000 0.984 249 Q CA 2.388 58.190 55.803 -0.002 0.000 0.846 249 Q CB -0.292 28.439 28.738 -0.012 0.000 0.902 249 Q HN 0.712 nan 8.270 nan 0.000 0.421 250 Q N -0.798 119.011 119.800 0.015 0.000 2.079 250 Q HA -0.128 4.213 4.340 0.002 0.000 0.200 250 Q C 1.972 178.001 176.000 0.048 0.000 0.974 250 Q CA 1.443 57.261 55.803 0.024 0.000 0.840 250 Q CB -0.350 28.402 28.738 0.023 0.000 0.898 250 Q HN 0.559 nan 8.270 nan 0.000 0.430 251 G N 1.099 109.935 108.800 0.060 0.000 2.440 251 G HA2 -0.255 3.707 3.960 0.002 0.000 0.218 251 G HA3 -0.255 3.707 3.960 0.002 0.000 0.218 251 G C 1.386 176.359 174.900 0.121 0.000 1.154 251 G CA 0.956 46.114 45.100 0.096 0.000 0.767 251 G HN 0.370 nan 8.290 nan 0.000 0.552 252 I N 0.336 120.959 120.570 0.089 0.000 2.226 252 I HA -0.212 3.959 4.170 0.002 0.000 0.245 252 I C 3.060 179.211 176.117 0.056 0.000 1.100 252 I CA 1.041 62.382 61.300 0.068 0.000 1.374 252 I CB -0.208 37.773 38.000 -0.031 0.000 1.057 252 I HN 0.180 nan 8.210 nan 0.000 0.413 253 Q N 0.533 120.351 119.800 0.030 0.000 2.061 253 Q HA -0.203 4.139 4.340 0.002 0.000 0.204 253 Q C 2.412 178.448 176.000 0.060 0.000 0.984 253 Q CA 1.577 57.391 55.803 0.018 0.000 0.846 253 Q CB -0.437 28.302 28.738 0.003 0.000 0.902 253 Q HN 0.553 nan 8.270 nan 0.000 0.421 254 L N 0.093 121.379 121.223 0.105 0.000 2.201 254 L HA -0.105 4.236 4.340 0.002 0.000 0.212 254 L C 2.414 179.448 176.870 0.274 0.000 1.105 254 L CA 0.768 55.711 54.840 0.171 0.000 0.775 254 L CB -0.522 41.646 42.059 0.181 0.000 0.913 254 L HN 0.124 nan 8.230 nan 0.000 0.440 255 A N -0.754 122.225 122.820 0.265 0.000 2.015 255 A HA -0.174 4.147 4.320 0.002 0.000 0.219 255 A C 2.087 179.902 177.584 0.386 0.000 1.163 255 A CA 1.129 53.382 52.037 0.360 0.000 0.646 255 A CB -0.218 19.039 19.000 0.429 0.000 0.806 255 A HN 0.469 nan 8.150 nan 0.000 0.448 256 Q N 0.024 119.960 119.800 0.227 0.000 2.319 256 Q HA 0.182 4.523 4.340 0.002 0.000 0.202 256 Q C -0.142 175.881 176.000 0.039 0.000 0.896 256 Q CA -0.324 55.550 55.803 0.119 0.000 0.942 256 Q CB 0.369 29.098 28.738 -0.015 0.000 1.083 256 Q HN 0.502 nan 8.270 nan 0.000 0.510 257 S N 0.993 116.698 115.700 0.009 0.000 2.572 257 S HA 0.183 4.655 4.470 0.002 0.000 0.279 257 S C 0.049 174.447 174.600 -0.337 0.000 1.341 257 S CA -0.053 57.992 58.200 -0.259 0.000 1.043 257 S CB 0.534 63.440 63.200 -0.491 0.000 0.887 257 S HN 0.234 nan 8.310 nan 0.000 0.516 258 R N 1.745 122.027 120.500 -0.364 0.000 2.204 258 R HA 0.238 4.580 4.340 0.002 0.000 0.341 258 R C -0.361 175.781 176.300 -0.263 0.000 1.035 258 R CA -0.133 55.871 56.100 -0.161 0.000 0.887 258 R CB 0.363 30.577 30.300 -0.144 0.000 1.114 258 R HN 0.692 nan 8.270 nan 0.000 0.473 259 Y N 0.624 120.938 120.300 0.023 0.000 2.441 259 Y HA 0.135 4.687 4.550 0.002 0.000 0.288 259 Y C 0.170 175.768 175.900 -0.503 0.000 1.118 259 Y CA 0.347 58.299 58.100 -0.247 0.000 1.215 259 Y CB 0.526 38.869 38.460 -0.196 0.000 1.118 259 Y HN 0.449 nan 8.280 nan 0.000 0.547 260 W N -0.227 121.247 121.300 0.290 0.000 3.107 260 W HA 0.550 5.211 4.660 0.002 0.000 0.331 260 W C -0.901 175.730 176.519 0.186 0.000 1.204 260 W CA -0.997 56.475 57.345 0.210 0.000 1.184 260 W CB 1.118 30.689 29.460 0.185 0.000 1.421 260 W HN -0.465 nan 8.180 nan 0.000 0.544 261 Q N 1.606 121.607 119.800 0.335 0.000 2.330 261 Q HA 0.540 4.881 4.340 0.002 0.000 0.269 261 Q C -1.136 174.891 176.000 0.045 0.000 1.022 261 Q CA -0.358 55.478 55.803 0.054 0.000 0.796 261 Q CB 2.163 30.859 28.738 -0.070 0.000 1.271 261 Q HN 0.457 nan 8.270 nan 0.000 0.450 262 T N 2.900 117.442 114.554 -0.020 0.000 2.864 262 T HA 0.602 4.954 4.350 0.002 0.000 0.299 262 T C 0.488 175.148 174.700 -0.067 0.000 1.011 262 T CA 0.746 62.834 62.100 -0.020 0.000 0.975 262 T CB 0.602 69.479 68.868 0.014 0.000 0.962 262 T HN 0.980 nan 8.240 nan 0.000 0.448 263 G N 5.250 114.006 108.800 -0.073 0.000 2.565 263 G HA2 -0.268 3.694 3.960 0.002 0.000 0.295 263 G HA3 -0.268 3.694 3.960 0.002 0.000 0.295 263 G C 0.445 175.267 174.900 -0.129 0.000 1.165 263 G CA 0.581 45.635 45.100 -0.077 0.000 0.977 263 G HN 0.672 nan 8.290 nan 0.000 0.546 264 D N 0.910 121.247 120.400 -0.105 0.000 2.339 264 D HA 0.166 4.807 4.640 0.002 0.000 0.217 264 D C 1.140 177.351 176.300 -0.149 0.000 1.050 264 D CA 0.262 54.196 54.000 -0.110 0.000 0.856 264 D CB 0.202 40.978 40.800 -0.040 0.000 0.922 264 D HN 0.280 nan 8.370 nan 0.000 0.518 265 M N 0.758 120.262 119.600 -0.160 0.000 2.363 265 M HA 0.248 4.729 4.480 0.002 0.000 0.343 265 M C -1.497 174.692 176.300 -0.186 0.000 1.165 265 M CA -0.510 54.766 55.300 -0.041 0.000 1.046 265 M CB 1.306 33.967 32.600 0.101 0.000 1.648 265 M HN -0.201 nan 8.290 nan 0.000 0.452 266 Y N 1.979 122.396 120.300 0.195 0.000 2.352 266 Y HA 0.369 4.921 4.550 0.003 0.000 0.339 266 Y C -0.102 175.960 175.900 0.271 0.000 0.992 266 Y CA -0.725 57.499 58.100 0.208 0.000 1.100 266 Y CB 1.420 39.968 38.460 0.147 0.000 1.192 266 Y HN 0.547 nan 8.280 nan 0.000 0.458 267 Q N 2.111 122.191 119.800 0.467 0.000 2.296 267 Q HA 0.541 4.882 4.340 0.002 0.000 0.257 267 Q C 0.015 176.320 176.000 0.508 0.000 0.942 267 Q CA -0.166 55.920 55.803 0.471 0.000 0.939 267 Q CB 1.120 30.156 28.738 0.497 0.000 1.198 267 Q HN 0.894 nan 8.270 nan 0.000 0.429 268 G N 2.746 111.819 108.800 0.455 0.000 2.736 268 G HA2 0.481 4.443 3.960 0.002 0.000 0.229 268 G HA3 0.481 4.443 3.960 0.002 0.000 0.229 268 G C -0.929 174.166 174.900 0.326 0.000 1.380 268 G CA -0.861 44.536 45.100 0.494 0.000 1.040 268 G HN 0.604 nan 8.290 nan 0.000 0.568 269 L N 1.265 122.658 121.223 0.282 0.000 2.302 269 L HA 0.435 4.776 4.340 0.002 0.000 0.285 269 L C 1.420 178.369 176.870 0.132 0.000 1.090 269 L CA 0.485 55.370 54.840 0.075 0.000 0.866 269 L CB 0.320 42.414 42.059 0.059 0.000 1.244 269 L HN 1.047 nan 8.230 nan 0.000 0.435 270 G N 2.029 110.878 108.800 0.082 0.000 4.039 270 G HA2 -0.307 3.654 3.960 0.002 0.000 0.220 270 G HA3 -0.307 3.654 3.960 0.002 0.000 0.220 270 G C 0.038 174.996 174.900 0.097 0.000 1.391 270 G CA -0.186 44.952 45.100 0.063 0.000 0.920 270 G HN 0.514 nan 8.290 nan 0.000 0.599 271 W N 2.373 123.800 121.300 0.211 0.000 2.170 271 W HA 0.548 5.210 4.660 0.003 0.000 0.342 271 W C 0.843 177.489 176.519 0.212 0.000 1.294 271 W CA -0.003 57.449 57.345 0.178 0.000 1.246 271 W CB 0.355 29.898 29.460 0.138 0.000 1.156 271 W HN 0.359 nan 8.180 nan 0.000 0.572 272 E N 1.532 122.043 120.200 0.519 0.000 2.256 272 E HA 0.570 4.922 4.350 0.002 0.000 0.267 272 E C -0.910 175.979 176.600 0.481 0.000 0.892 272 E CA -1.177 55.500 56.400 0.462 0.000 0.775 272 E CB 1.797 31.738 29.700 0.402 0.000 1.207 272 E HN 0.170 nan 8.360 nan 0.000 0.420 273 M N 1.968 121.817 119.600 0.416 0.000 2.518 273 M HA 0.477 4.959 4.480 0.002 0.000 0.300 273 M C -1.573 174.971 176.300 0.406 0.000 1.175 273 M CA -0.359 55.140 55.300 0.332 0.000 0.890 273 M CB 1.732 34.460 32.600 0.213 0.000 1.710 273 M HN 0.300 nan 8.290 nan 0.000 0.453 274 L N 0.673 122.107 121.223 0.353 0.000 2.371 274 L HA 0.553 4.895 4.340 0.002 0.000 0.262 274 L C -0.762 176.302 176.870 0.323 0.000 1.006 274 L CA -0.705 54.346 54.840 0.352 0.000 0.818 274 L CB 1.850 44.041 42.059 0.221 0.000 1.354 274 L HN 0.541 nan 8.230 nan 0.000 0.415 275 D N 1.063 121.643 120.400 0.301 0.000 2.425 275 D HA -0.026 4.615 4.640 0.002 0.000 0.247 275 D C -0.879 175.585 176.300 0.273 0.000 1.147 275 D CA 0.226 54.363 54.000 0.229 0.000 0.879 275 D CB 1.086 41.988 40.800 0.171 0.000 1.179 275 D HN 0.356 nan 8.370 nan 0.000 0.456 276 W N 4.881 126.241 121.300 0.101 0.000 2.417 276 W HA 0.257 4.918 4.660 0.003 0.000 0.317 276 W C -2.250 174.315 176.519 0.077 0.000 1.121 276 W CA -1.791 55.623 57.345 0.115 0.000 1.208 276 W CB 1.226 30.767 29.460 0.135 0.000 1.253 276 W HN 0.238 nan 8.180 nan 0.000 0.533 277 P HA 0.300 nan 4.420 nan 0.000 0.274 277 P C -1.386 175.623 177.300 -0.484 0.000 1.231 277 P CA -0.150 62.294 63.100 -1.095 0.000 0.790 277 P CB 2.452 33.654 31.700 -0.830 0.000 0.951 278 V N 1.819 121.443 119.914 -0.483 0.000 3.077 278 V HA 0.327 4.448 4.120 0.002 0.000 0.299 278 V C -1.177 174.803 176.094 -0.189 0.000 1.276 278 V CA -0.879 61.300 62.300 -0.202 0.000 0.993 278 V CB 2.350 34.134 31.823 -0.065 0.000 1.076 278 V HN 0.517 nan 8.190 nan 0.000 0.434 279 N N 6.205 124.722 118.700 -0.306 0.000 2.515 279 N HA 0.465 5.207 4.740 0.002 0.000 0.279 279 N C -1.935 173.160 175.510 -0.692 0.000 1.164 279 N CA -1.603 51.096 53.050 -0.585 0.000 0.982 279 N CB 1.738 39.947 38.487 -0.463 0.000 1.170 279 N HN 0.465 nan 8.380 nan 0.000 0.474 280 P HA -0.174 nan 4.420 nan 0.000 0.216 280 P C 0.419 177.488 177.300 -0.385 0.000 1.150 280 P CA 1.457 64.158 63.100 -0.666 0.000 0.837 280 P CB 0.196 31.517 31.700 -0.631 0.000 0.786 281 D N -0.386 119.805 120.400 -0.349 0.000 2.178 281 D HA -0.116 4.526 4.640 0.002 0.000 0.201 281 D C 1.694 177.886 176.300 -0.180 0.000 0.980 281 D CA 1.252 55.118 54.000 -0.223 0.000 0.842 281 D CB -1.167 39.515 40.800 -0.196 0.000 0.948 281 D HN 0.086 nan 8.370 nan 0.000 0.472 282 S N -0.372 115.203 115.700 -0.208 0.000 2.414 282 S HA 0.094 4.565 4.470 0.002 0.000 0.227 282 S C 1.992 176.512 174.600 -0.133 0.000 1.022 282 S CA 0.268 58.376 58.200 -0.152 0.000 0.958 282 S CB -0.210 62.899 63.200 -0.151 0.000 0.797 282 S HN 0.295 nan 8.310 nan 0.000 0.493 283 I N 1.330 121.781 120.570 -0.199 0.000 2.202 283 I HA -0.145 4.026 4.170 0.002 0.000 0.242 283 I C 1.968 178.071 176.117 -0.023 0.000 1.091 283 I CA 1.151 62.352 61.300 -0.164 0.000 1.368 283 I CB -0.422 37.358 38.000 -0.367 0.000 1.058 283 I HN 0.212 nan 8.210 nan 0.000 0.410 284 I N 1.015 121.548 120.570 -0.062 0.000 2.208 284 I HA -0.303 3.868 4.170 0.002 0.000 0.245 284 I C 2.169 178.277 176.117 -0.016 0.000 1.097 284 I CA 1.344 62.629 61.300 -0.025 0.000 1.363 284 I CB -0.554 37.407 38.000 -0.065 0.000 1.051 284 I HN 0.296 nan 8.210 nan 0.000 0.413 285 N N 0.913 119.588 118.700 -0.041 0.000 2.289 285 N HA -0.090 4.651 4.740 0.002 0.000 0.184 285 N C 1.655 177.160 175.510 -0.009 0.000 1.016 285 N CA 1.441 54.471 53.050 -0.032 0.000 0.872 285 N CB -0.382 38.075 38.487 -0.050 0.000 0.973 285 N HN 0.411 nan 8.380 nan 0.000 0.433 286 G N -0.799 108.009 108.800 0.013 0.000 3.314 286 G HA2 0.149 4.110 3.960 0.002 0.000 0.238 286 G HA3 0.149 4.110 3.960 0.002 0.000 0.238 286 G C -0.098 174.869 174.900 0.112 0.000 1.184 286 G CA -0.141 44.991 45.100 0.053 0.000 0.806 286 G HN 0.048 nan 8.290 nan 0.000 0.536 287 S N 0.278 116.027 115.700 0.082 0.000 2.536 287 S HA 0.356 4.828 4.470 0.002 0.000 0.298 287 S C -1.111 173.469 174.600 -0.033 0.000 1.083 287 S CA -0.717 57.525 58.200 0.070 0.000 0.995 287 S CB 1.903 65.183 63.200 0.134 0.000 1.058 287 S HN 0.208 nan 8.310 nan 0.000 0.488 288 D N 2.653 122.971 120.400 -0.137 0.000 2.422 288 D HA 0.147 4.789 4.640 0.002 0.000 0.227 288 D C 0.308 176.508 176.300 -0.167 0.000 1.190 288 D CA -0.193 53.683 54.000 -0.207 0.000 0.905 288 D CB 0.542 41.056 40.800 -0.478 0.000 1.034 288 D HN 0.353 nan 8.370 nan 0.000 0.507 289 N N 1.654 120.303 118.700 -0.085 0.000 2.331 289 N HA -0.065 4.677 4.740 0.002 0.000 0.180 289 N C 0.300 175.778 175.510 -0.053 0.000 1.019 289 N CA 0.943 53.957 53.050 -0.060 0.000 0.881 289 N CB 0.537 39.000 38.487 -0.040 0.000 0.972 289 N HN 0.410 nan 8.380 nan 0.000 0.435 290 K N 0.062 120.435 120.400 -0.046 0.000 2.512 290 K HA 0.251 4.573 4.320 0.002 0.000 0.263 290 K C -0.789 175.816 176.600 0.008 0.000 0.966 290 K CA -0.876 55.403 56.287 -0.013 0.000 0.851 290 K CB 1.923 34.424 32.500 0.001 0.000 1.395 290 K HN -0.198 nan 8.250 nan 0.000 0.440 291 I N 2.024 122.624 120.570 0.051 0.000 2.532 291 I HA 0.061 4.232 4.170 0.002 0.000 0.302 291 I C -0.834 175.327 176.117 0.073 0.000 1.176 291 I CA 0.436 61.799 61.300 0.104 0.000 1.975 291 I CB -0.835 37.227 38.000 0.104 0.000 1.536 291 I HN 0.591 nan 8.210 nan 0.000 0.919 292 A N 5.884 128.744 122.820 0.067 0.000 2.455 292 A HA 0.490 4.812 4.320 0.002 0.000 0.300 292 A C -0.739 176.885 177.584 0.066 0.000 1.040 292 A CA -0.759 51.311 52.037 0.055 0.000 0.697 292 A CB 0.855 19.877 19.000 0.035 0.000 1.265 292 A HN 0.413 nan 8.150 nan 0.000 0.407 293 L N 1.659 122.926 121.223 0.074 0.000 2.700 293 L HA 0.226 4.567 4.340 0.002 0.000 0.276 293 L C 0.578 177.498 176.870 0.083 0.000 1.200 293 L CA 0.743 55.640 54.840 0.095 0.000 0.951 293 L CB 0.501 42.619 42.059 0.098 0.000 1.226 293 L HN 0.850 nan 8.230 nan 0.000 0.489 294 A N 5.237 128.111 122.820 0.089 0.000 2.815 294 A HA 0.692 5.013 4.320 0.002 0.000 0.318 294 A C -0.103 177.520 177.584 0.065 0.000 1.186 294 A CA -0.285 51.788 52.037 0.060 0.000 0.754 294 A CB 0.853 19.869 19.000 0.027 0.000 1.151 294 A HN 0.773 nan 8.150 nan 0.000 0.452 295 A N 2.979 125.843 122.820 0.073 0.000 2.354 295 A HA 0.712 5.033 4.320 0.002 0.000 0.281 295 A C 0.160 177.671 177.584 -0.122 0.000 1.174 295 A CA -0.277 51.760 52.037 0.000 0.000 0.828 295 A CB 0.285 19.332 19.000 0.078 0.000 1.099 295 A HN 0.622 nan 8.150 nan 0.000 0.516 296 R N 2.676 123.069 120.500 -0.178 0.000 2.575 296 R HA 0.420 4.761 4.340 0.002 0.000 0.293 296 R C -3.179 172.985 176.300 -0.227 0.000 0.983 296 R CA -2.210 53.794 56.100 -0.160 0.000 0.887 296 R CB 1.697 31.951 30.300 -0.076 0.000 1.184 296 R HN 0.399 nan 8.270 nan 0.000 0.445 297 P HA -0.008 nan 4.420 nan 0.000 0.265 297 P C -0.229 177.014 177.300 -0.095 0.000 1.193 297 P CA -0.140 62.849 63.100 -0.185 0.000 0.765 297 P CB 0.565 32.185 31.700 -0.132 0.000 0.823 298 V N 0.516 120.390 119.914 -0.067 0.000 2.667 298 V HA 0.561 4.682 4.120 0.002 0.000 0.308 298 V C -0.123 176.087 176.094 0.192 0.000 1.048 298 V CA -1.067 61.272 62.300 0.065 0.000 0.928 298 V CB 1.938 33.782 31.823 0.036 0.000 1.004 298 V HN 0.341 nan 8.190 nan 0.000 0.444 299 K N 2.794 123.344 120.400 0.250 0.000 2.265 299 K HA 0.743 5.065 4.320 0.002 0.000 0.267 299 K C 0.079 176.882 176.600 0.339 0.000 0.994 299 K CA -0.365 56.069 56.287 0.246 0.000 0.860 299 K CB 1.365 33.947 32.500 0.136 0.000 1.099 299 K HN 1.168 nan 8.250 nan 0.000 0.448 300 A N 5.333 128.340 122.820 0.310 0.000 2.520 300 A HA 0.197 4.518 4.320 0.002 0.000 0.245 300 A C -0.029 177.512 177.584 -0.072 0.000 1.072 300 A CA -0.110 51.909 52.037 -0.030 0.000 0.761 300 A CB -0.227 18.718 19.000 -0.092 0.000 1.004 300 A HN 0.813 nan 8.150 nan 0.000 0.499 301 I N 3.144 123.603 120.570 -0.184 0.000 2.291 301 I HA 0.237 4.408 4.170 0.002 0.000 0.290 301 I C 0.349 176.372 176.117 -0.156 0.000 1.050 301 I CA 0.013 61.251 61.300 -0.103 0.000 1.245 301 I CB 0.993 38.959 38.000 -0.057 0.000 1.405 301 I HN 0.682 nan 8.210 nan 0.000 0.478 302 T N 3.870 118.367 114.554 -0.095 0.000 2.912 302 T HA 0.576 4.928 4.350 0.002 0.000 0.326 302 T C -1.645 173.020 174.700 -0.058 0.000 1.080 302 T CA -1.337 60.712 62.100 -0.084 0.000 1.000 302 T CB 0.898 69.733 68.868 -0.054 0.000 1.008 302 T HN 0.346 nan 8.240 nan 0.000 0.473 303 P HA 0.522 nan 4.420 nan 0.000 0.278 303 P C -3.007 174.213 177.300 -0.134 0.000 1.266 303 P CA -2.045 61.002 63.100 -0.088 0.000 0.807 303 P CB -0.226 31.435 31.700 -0.065 0.000 1.094 304 P HA 0.055 nan 4.420 nan 0.000 0.265 304 P C -0.303 176.842 177.300 -0.259 0.000 1.193 304 P CA 0.416 63.328 63.100 -0.314 0.000 0.765 304 P CB -0.096 31.257 31.700 -0.578 0.000 0.823 305 T N 6.000 120.408 114.554 -0.244 0.000 2.834 305 T HA 0.207 4.558 4.350 0.002 0.000 0.298 305 T C -2.068 172.503 174.700 -0.215 0.000 0.966 305 T CA -0.907 61.073 62.100 -0.200 0.000 1.141 305 T CB -0.281 68.466 68.868 -0.203 0.000 0.905 305 T HN 0.282 nan 8.240 nan 0.000 0.535 306 P HA 0.212 nan 4.420 nan 0.000 0.270 306 P C -0.476 176.748 177.300 -0.126 0.000 1.223 306 P CA -0.532 62.488 63.100 -0.133 0.000 0.785 306 P CB 0.286 31.930 31.700 -0.093 0.000 0.923 307 A N 2.145 124.905 122.820 -0.101 0.000 2.581 307 A HA 0.023 4.345 4.320 0.002 0.000 0.257 307 A C 0.190 177.717 177.584 -0.094 0.000 1.022 307 A CA 0.329 52.312 52.037 -0.090 0.000 0.812 307 A CB -0.955 18.003 19.000 -0.070 0.000 0.918 307 A HN 0.362 nan 8.150 nan 0.000 0.516 308 V N 5.946 125.797 119.914 -0.106 0.000 2.406 308 V HA 0.141 4.262 4.120 0.002 0.000 0.272 308 V C 1.589 177.641 176.094 -0.070 0.000 1.043 308 V CA -0.258 61.986 62.300 -0.094 0.000 0.915 308 V CB 0.946 32.697 31.823 -0.121 0.000 0.988 308 V HN 1.062 nan 8.190 nan 0.000 0.466 309 R N 3.482 123.949 120.500 -0.054 0.000 2.081 309 R HA -0.029 4.313 4.340 0.002 0.000 0.235 309 R C 1.335 177.619 176.300 -0.026 0.000 1.131 309 R CA 1.359 57.430 56.100 -0.047 0.000 0.960 309 R CB -0.046 30.229 30.300 -0.043 0.000 0.856 309 R HN 0.767 nan 8.270 nan 0.000 0.436 310 A N 1.407 124.237 122.820 0.017 0.000 3.063 310 A HA 0.242 4.563 4.320 0.002 0.000 0.263 310 A C -0.630 177.040 177.584 0.143 0.000 1.736 310 A CA 0.092 52.191 52.037 0.103 0.000 1.408 310 A CB 0.086 19.166 19.000 0.133 0.000 1.108 310 A HN 0.052 nan 8.150 nan 0.000 0.621 311 S N 0.561 116.307 115.700 0.076 0.000 2.548 311 S HA 0.447 4.919 4.470 0.002 0.000 0.286 311 S C -0.856 173.778 174.600 0.057 0.000 1.098 311 S CA -0.581 57.677 58.200 0.096 0.000 0.930 311 S CB 1.098 64.285 63.200 -0.021 0.000 1.070 311 S HN 0.682 nan 8.310 nan 0.000 0.480 312 W N 4.609 125.911 121.300 0.003 0.000 2.433 312 W HA 0.468 5.130 4.660 0.003 0.000 0.331 312 W C -1.612 174.772 176.519 -0.226 0.000 1.110 312 W CA -0.447 56.831 57.345 -0.112 0.000 1.450 312 W CB 0.245 29.755 29.460 0.085 0.000 1.348 312 W HN 0.330 nan 8.180 nan 0.000 0.415 313 V N 7.618 127.108 119.914 -0.707 0.000 2.394 313 V HA 0.345 4.467 4.120 0.002 0.000 0.282 313 V C 0.054 175.722 176.094 -0.710 0.000 1.031 313 V CA -0.239 61.599 62.300 -0.770 0.000 0.881 313 V CB 0.941 31.852 31.823 -1.520 0.000 0.982 313 V HN 0.624 nan 8.190 nan 0.000 0.451 314 H N 2.550 121.511 119.070 -0.183 0.000 2.990 314 H HA 0.913 5.471 4.556 0.002 0.000 0.336 314 H C -1.210 174.303 175.328 0.309 0.000 1.306 314 H CA -1.282 54.767 56.048 0.003 0.000 1.118 314 H CB 2.257 32.028 29.762 0.014 0.000 1.856 314 H HN 0.440 nan 8.280 nan 0.000 0.538 315 K N 0.936 121.334 120.400 -0.004 0.000 2.557 315 K HA 0.335 4.656 4.320 0.002 0.000 0.257 315 K C -1.632 174.954 176.600 -0.024 0.000 0.933 315 K CA -0.311 55.924 56.287 -0.087 0.000 0.820 315 K CB 2.497 34.952 32.500 -0.075 0.000 1.330 315 K HN 0.818 nan 8.250 nan 0.000 0.432 316 T N 0.995 115.593 114.554 0.074 0.000 2.943 316 T HA 0.825 5.176 4.350 0.002 0.000 0.284 316 T C -0.238 174.550 174.700 0.146 0.000 1.015 316 T CA -0.612 61.623 62.100 0.225 0.000 1.042 316 T CB 1.603 70.594 68.868 0.205 0.000 1.055 316 T HN 0.638 nan 8.240 nan 0.000 0.500 317 G N -0.523 108.379 108.800 0.169 0.000 2.719 317 G HA2 0.644 4.605 3.960 0.002 0.000 0.298 317 G HA3 0.644 4.605 3.960 0.002 0.000 0.298 317 G C -1.573 173.424 174.900 0.161 0.000 1.411 317 G CA -0.806 44.395 45.100 0.167 0.000 0.991 317 G HN 0.943 nan 8.290 nan 0.000 0.509 318 A N 1.466 124.377 122.820 0.153 0.000 2.686 318 A HA 0.670 4.991 4.320 0.002 0.000 0.299 318 A C 0.291 177.962 177.584 0.145 0.000 1.151 318 A CA 0.077 52.207 52.037 0.154 0.000 0.851 318 A CB -0.035 19.018 19.000 0.089 0.000 1.448 318 A HN 1.662 nan 8.150 nan 0.000 0.404 319 T N -0.686 113.992 114.554 0.205 0.000 2.667 319 T HA 0.440 4.792 4.350 0.002 0.000 0.305 319 T C 1.689 176.503 174.700 0.191 0.000 1.022 319 T CA 0.375 62.582 62.100 0.179 0.000 0.995 319 T CB 0.538 69.563 68.868 0.262 0.000 1.026 319 T HN 1.290 nan 8.240 nan 0.000 0.527 320 G N -0.209 108.685 108.800 0.157 0.000 2.469 320 G HA2 0.035 3.997 3.960 0.002 0.000 0.220 320 G HA3 0.035 3.997 3.960 0.002 0.000 0.220 320 G C 1.241 176.229 174.900 0.147 0.000 1.136 320 G CA 0.563 45.740 45.100 0.128 0.000 0.759 320 G HN 1.125 nan 8.290 nan 0.000 0.562 321 G N -1.467 107.461 108.800 0.212 0.000 3.377 321 G HA2 0.482 4.443 3.960 0.002 0.000 0.257 321 G HA3 0.482 4.443 3.960 0.002 0.000 0.257 321 G C -0.373 174.494 174.900 -0.054 0.000 1.038 321 G CA -0.485 44.657 45.100 0.070 0.000 0.809 321 G HN 0.201 nan 8.290 nan 0.000 0.526 322 F N -0.355 119.723 119.950 0.215 0.000 2.588 322 F HA 0.706 5.235 4.527 0.002 0.000 0.314 322 F C 0.351 176.290 175.800 0.232 0.000 1.069 322 F CA -1.086 57.079 58.000 0.275 0.000 0.931 322 F CB 2.533 41.718 39.000 0.309 0.000 1.260 322 F HN -0.007 nan 8.300 nan 0.000 0.465 323 G N 0.747 109.818 108.800 0.452 0.000 2.737 323 G HA2 0.544 4.506 3.960 0.002 0.000 0.290 323 G HA3 0.544 4.506 3.960 0.002 0.000 0.290 323 G C -1.540 173.534 174.900 0.291 0.000 1.482 323 G CA -0.726 44.533 45.100 0.266 0.000 1.017 323 G HN 0.704 nan 8.290 nan 0.000 0.529 324 S N 1.013 116.858 115.700 0.242 0.000 2.566 324 S HA 0.835 5.307 4.470 0.002 0.000 0.298 324 S C -1.381 173.405 174.600 0.310 0.000 1.083 324 S CA -0.989 57.367 58.200 0.261 0.000 0.978 324 S CB 2.364 65.710 63.200 0.243 0.000 1.073 324 S HN 0.838 nan 8.310 nan 0.000 0.491 325 Y N 0.681 121.082 120.300 0.168 0.000 2.442 325 Y HA 0.611 5.162 4.550 0.002 0.000 0.330 325 Y C -1.836 174.201 175.900 0.230 0.000 1.100 325 Y CA -0.798 57.415 58.100 0.188 0.000 1.034 325 Y CB 1.695 40.269 38.460 0.190 0.000 1.285 325 Y HN 0.755 nan 8.280 nan 0.000 0.440 326 V N 4.773 124.478 119.914 -0.348 0.000 2.638 326 V HA 0.957 5.078 4.120 0.002 0.000 0.306 326 V C -0.871 174.998 176.094 -0.375 0.000 1.052 326 V CA -0.304 61.916 62.300 -0.132 0.000 0.885 326 V CB 1.493 33.464 31.823 0.248 0.000 0.999 326 V HN 0.952 nan 8.190 nan 0.000 0.424 327 A N 4.934 127.576 122.820 -0.297 0.000 2.520 327 A HA 1.025 5.346 4.320 0.002 0.000 0.298 327 A C -1.295 176.015 177.584 -0.456 0.000 1.051 327 A CA -0.504 51.195 52.037 -0.563 0.000 0.690 327 A CB 1.761 20.263 19.000 -0.831 0.000 1.281 327 A HN 1.348 nan 8.150 nan 0.000 0.402 328 F N -0.554 118.959 119.950 -0.729 0.000 2.631 328 F HA 0.821 5.350 4.527 0.003 0.000 0.308 328 F C -1.329 174.103 175.800 -0.614 0.000 1.097 328 F CA -1.249 56.386 58.000 -0.609 0.000 0.952 328 F CB 1.309 40.014 39.000 -0.492 0.000 1.307 328 F HN 0.297 nan 8.300 nan 0.000 0.450 329 I N 3.001 123.358 120.570 -0.356 0.000 2.428 329 I HA 0.331 4.502 4.170 0.002 0.000 0.279 329 I C -2.060 173.941 176.117 -0.194 0.000 1.040 329 I CA -1.899 59.169 61.300 -0.388 0.000 1.171 329 I CB 1.563 39.169 38.000 -0.658 0.000 1.312 329 I HN 0.391 nan 8.210 nan 0.000 0.470 330 P HA -0.241 nan 4.420 nan 0.000 0.216 330 P C 1.276 178.513 177.300 -0.105 0.000 1.154 330 P CA 1.432 64.495 63.100 -0.063 0.000 0.865 330 P CB 0.145 31.819 31.700 -0.043 0.000 0.789 331 E N 0.086 120.226 120.200 -0.099 0.000 2.418 331 E HA -0.123 4.229 4.350 0.002 0.000 0.197 331 E C 1.140 177.685 176.600 -0.093 0.000 1.026 331 E CA 0.927 57.282 56.400 -0.074 0.000 0.862 331 E CB -0.468 29.218 29.700 -0.023 0.000 0.799 331 E HN 0.228 nan 8.360 nan 0.000 0.518 332 K N 0.529 120.841 120.400 -0.145 0.000 2.402 332 K HA 0.109 4.431 4.320 0.002 0.000 0.204 332 K C -0.490 175.986 176.600 -0.208 0.000 1.056 332 K CA 0.229 56.418 56.287 -0.164 0.000 1.069 332 K CB 0.578 32.966 32.500 -0.187 0.000 0.888 332 K HN 0.069 nan 8.250 nan 0.000 0.546 333 E N 0.998 121.084 120.200 -0.190 0.000 2.440 333 E HA -0.215 4.136 4.350 0.002 0.000 0.246 333 E C -0.856 175.618 176.600 -0.210 0.000 1.165 333 E CA 0.238 56.517 56.400 -0.202 0.000 0.726 333 E CB -1.174 28.398 29.700 -0.214 0.000 1.271 333 E HN 0.090 nan 8.360 nan 0.000 0.397 334 L N -0.012 121.099 121.223 -0.187 0.000 2.385 334 L HA 0.776 5.118 4.340 0.002 0.000 0.273 334 L C 0.181 176.975 176.870 -0.126 0.000 0.990 334 L CA 0.062 54.816 54.840 -0.145 0.000 0.821 334 L CB 1.954 43.915 42.059 -0.163 0.000 1.279 334 L HN 0.087 nan 8.230 nan 0.000 0.412 335 G N 4.310 113.068 108.800 -0.069 0.000 2.690 335 G HA2 0.677 4.638 3.960 0.002 0.000 0.291 335 G HA3 0.677 4.638 3.960 0.002 0.000 0.291 335 G C -2.126 172.775 174.900 0.002 0.000 1.403 335 G CA -0.469 44.599 45.100 -0.053 0.000 0.864 335 G HN 0.714 nan 8.290 nan 0.000 0.480 336 I N 0.242 120.822 120.570 0.017 0.000 2.722 336 I HA 0.655 4.826 4.170 0.002 0.000 0.295 336 I C -1.288 174.906 176.117 0.130 0.000 1.161 336 I CA -0.981 60.375 61.300 0.094 0.000 1.032 336 I CB 2.350 40.426 38.000 0.126 0.000 1.244 336 I HN 0.347 nan 8.210 nan 0.000 0.421 337 V N 7.318 127.340 119.914 0.180 0.000 2.588 337 V HA 0.527 4.649 4.120 0.002 0.000 0.304 337 V C -0.462 175.772 176.094 0.233 0.000 1.042 337 V CA -0.460 61.964 62.300 0.207 0.000 0.877 337 V CB 1.813 33.766 31.823 0.217 0.000 0.996 337 V HN 0.652 nan 8.190 nan 0.000 0.425 338 M N 6.054 125.805 119.600 0.252 0.000 2.093 338 M HA 0.592 5.073 4.480 0.002 0.000 0.297 338 M C -1.346 175.061 176.300 0.178 0.000 0.938 338 M CA -0.111 55.335 55.300 0.243 0.000 0.920 338 M CB 1.760 34.554 32.600 0.323 0.000 1.517 338 M HN 0.402 nan 8.290 nan 0.000 0.427 339 L N 2.998 124.225 121.223 0.007 0.000 2.325 339 L HA 0.964 5.305 4.340 0.002 0.000 0.281 339 L C -0.418 176.250 176.870 -0.337 0.000 1.004 339 L CA -0.681 54.009 54.840 -0.249 0.000 0.823 339 L CB 1.731 43.380 42.059 -0.683 0.000 1.236 339 L HN 0.773 nan 8.230 nan 0.000 0.415 340 A N 2.059 124.943 122.820 0.106 0.000 2.435 340 A HA 0.597 4.918 4.320 0.002 0.000 0.304 340 A C -0.358 177.582 177.584 0.594 0.000 1.064 340 A CA -0.750 51.497 52.037 0.350 0.000 0.727 340 A CB 1.290 20.509 19.000 0.364 0.000 1.284 340 A HN 0.748 nan 8.150 nan 0.000 0.415 341 N N 1.206 120.203 118.700 0.496 0.000 2.575 341 N HA 0.164 4.906 4.740 0.002 0.000 0.275 341 N C -0.485 175.030 175.510 0.008 0.000 1.202 341 N CA -0.075 52.965 53.050 -0.017 0.000 0.945 341 N CB 0.271 38.728 38.487 -0.051 0.000 1.247 341 N HN 0.583 nan 8.380 nan 0.000 0.510 342 K N 0.274 120.770 120.400 0.159 0.000 2.543 342 K HA 0.194 4.516 4.320 0.002 0.000 0.255 342 K C -1.544 175.234 176.600 0.297 0.000 0.934 342 K CA -0.677 55.721 56.287 0.185 0.000 0.810 342 K CB 1.299 33.902 32.500 0.173 0.000 1.315 342 K HN -0.024 nan 8.250 nan 0.000 0.433 343 N N 4.139 122.973 118.700 0.222 0.000 2.421 343 N HA 0.065 4.806 4.740 0.002 0.000 0.260 343 N C -1.377 174.250 175.510 0.196 0.000 1.173 343 N CA 0.039 53.204 53.050 0.191 0.000 0.960 343 N CB -0.181 38.388 38.487 0.137 0.000 1.273 343 N HN 0.434 nan 8.380 nan 0.000 0.497 344 Y N 1.539 121.887 120.300 0.080 0.000 2.457 344 Y HA 0.745 5.296 4.550 0.002 0.000 0.333 344 Y C -2.490 173.435 175.900 0.042 0.000 1.119 344 Y CA -3.165 54.966 58.100 0.051 0.000 1.143 344 Y CB 0.169 38.653 38.460 0.040 0.000 1.230 344 Y HN 0.286 nan 8.280 nan 0.000 0.469 345 P HA -0.033 nan 4.420 nan 0.000 0.261 345 P C 0.020 177.228 177.300 -0.154 0.000 1.173 345 P CA 0.456 63.534 63.100 -0.036 0.000 0.760 345 P CB 0.704 32.425 31.700 0.036 0.000 0.783 346 N N 4.688 123.297 118.700 -0.151 0.000 2.104 346 N HA -0.131 4.610 4.740 0.002 0.000 0.190 346 N C -0.844 174.584 175.510 -0.137 0.000 1.024 346 N CA 1.778 54.727 53.050 -0.168 0.000 0.853 346 N CB -1.762 36.668 38.487 -0.095 0.000 1.008 346 N HN 0.443 nan 8.380 nan 0.000 0.424 347 P HA -0.078 nan 4.420 nan 0.000 0.216 347 P C 0.985 178.261 177.300 -0.040 0.000 1.150 347 P CA 1.496 64.561 63.100 -0.059 0.000 0.837 347 P CB -0.070 31.607 31.700 -0.039 0.000 0.786 348 A N -0.024 122.800 122.820 0.007 0.000 1.933 348 A HA -0.214 4.107 4.320 0.002 0.000 0.218 348 A C 2.208 179.857 177.584 0.108 0.000 1.175 348 A CA 1.412 53.502 52.037 0.089 0.000 0.628 348 A CB -0.940 18.186 19.000 0.210 0.000 0.814 348 A HN 0.112 nan 8.150 nan 0.000 0.444 349 R N -0.596 119.913 120.500 0.014 0.000 2.070 349 R HA -0.080 4.262 4.340 0.002 0.000 0.233 349 R C 2.025 178.187 176.300 -0.229 0.000 1.137 349 R CA 1.506 57.557 56.100 -0.082 0.000 0.945 349 R CB -0.824 29.275 30.300 -0.335 0.000 0.845 349 R HN 0.358 nan 8.270 nan 0.000 0.430 350 V N 2.031 121.750 119.914 -0.325 0.000 2.287 350 V HA -0.255 3.867 4.120 0.002 0.000 0.248 350 V C 1.724 177.859 176.094 0.069 0.000 1.053 350 V CA 2.022 64.223 62.300 -0.166 0.000 1.027 350 V CB -0.532 31.238 31.823 -0.089 0.000 0.646 350 V HN 0.254 nan 8.190 nan 0.000 0.447 351 D N 0.456 120.876 120.400 0.032 0.000 2.116 351 D HA -0.171 4.471 4.640 0.002 0.000 0.193 351 D C 2.229 178.642 176.300 0.190 0.000 0.998 351 D CA 1.876 55.926 54.000 0.084 0.000 0.836 351 D CB -0.415 40.404 40.800 0.031 0.000 0.951 351 D HN 0.449 nan 8.370 nan 0.000 0.449 352 A N 0.919 123.830 122.820 0.152 0.000 1.902 352 A HA -0.026 4.295 4.320 0.002 0.000 0.217 352 A C 2.318 180.042 177.584 0.233 0.000 1.181 352 A CA 2.339 54.471 52.037 0.158 0.000 0.623 352 A CB -0.767 18.298 19.000 0.109 0.000 0.818 352 A HN 0.242 nan 8.150 nan 0.000 0.443 353 A N -1.638 121.370 122.820 0.313 0.000 1.902 353 A HA -0.178 4.143 4.320 0.002 0.000 0.217 353 A C 2.021 179.940 177.584 0.560 0.000 1.181 353 A CA 1.546 53.860 52.037 0.462 0.000 0.623 353 A CB -0.935 18.493 19.000 0.714 0.000 0.818 353 A HN 0.834 nan 8.150 nan 0.000 0.443 354 W N 0.346 121.886 121.300 0.399 0.000 2.358 354 W HA -0.203 4.459 4.660 0.004 0.000 0.303 354 W C 2.344 179.004 176.519 0.235 0.000 1.208 354 W CA 2.090 59.620 57.345 0.310 0.000 1.274 354 W CB -0.154 29.321 29.460 0.025 0.000 1.138 354 W HN 0.406 nan 8.180 nan 0.000 0.515 355 Q N 0.481 120.545 119.800 0.441 0.000 2.096 355 Q HA -0.209 4.133 4.340 0.002 0.000 0.204 355 Q C 1.995 178.031 176.000 0.059 0.000 0.982 355 Q CA 2.651 58.608 55.803 0.257 0.000 0.850 355 Q CB -0.635 28.249 28.738 0.244 0.000 0.901 355 Q HN 0.471 nan 8.270 nan 0.000 0.422 356 I N -0.602 120.021 120.570 0.088 0.000 2.163 356 I HA -0.258 3.913 4.170 0.002 0.000 0.240 356 I C 1.982 178.101 176.117 0.004 0.000 1.081 356 I CA 0.894 62.217 61.300 0.038 0.000 1.353 356 I CB -0.234 37.800 38.000 0.058 0.000 1.054 356 I HN 0.209 nan 8.210 nan 0.000 0.407 357 L N 0.373 121.608 121.223 0.021 0.000 2.093 357 L HA -0.196 4.146 4.340 0.002 0.000 0.208 357 L C 2.311 179.110 176.870 -0.118 0.000 1.085 357 L CA 1.416 56.238 54.840 -0.031 0.000 0.755 357 L CB -0.787 41.273 42.059 0.001 0.000 0.904 357 L HN 0.353 nan 8.230 nan 0.000 0.435 358 N N 0.643 119.162 118.700 -0.302 0.000 2.166 358 N HA -0.172 4.569 4.740 0.002 0.000 0.186 358 N C 1.777 177.188 175.510 -0.167 0.000 1.019 358 N CA 1.538 54.352 53.050 -0.392 0.000 0.856 358 N CB 0.004 37.769 38.487 -1.202 0.000 0.993 358 N HN 0.261 nan 8.380 nan 0.000 0.426 359 A N 0.033 122.779 122.820 -0.124 0.000 1.969 359 A HA 0.026 4.348 4.320 0.002 0.000 0.218 359 A C 2.116 179.697 177.584 -0.006 0.000 1.169 359 A CA 0.907 52.917 52.037 -0.045 0.000 0.635 359 A CB -0.490 18.492 19.000 -0.030 0.000 0.810 359 A HN 0.379 nan 8.150 nan 0.000 0.445 360 L N -0.460 120.770 121.223 0.012 0.000 2.477 360 L HA 0.035 4.376 4.340 0.002 0.000 0.220 360 L C 1.430 178.394 176.870 0.157 0.000 1.106 360 L CA 0.021 54.912 54.840 0.086 0.000 0.851 360 L CB -0.374 41.752 42.059 0.112 0.000 0.994 360 L HN 0.615 nan 8.230 nan 0.000 0.462 361 Q N 0.000 119.848 119.800 0.080 0.000 2.315 361 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 361 Q CA 0.000 55.847 55.803 0.074 0.000 1.022 361 Q CB 0.000 28.780 28.738 0.070 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481