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 1usg_1_A DATA FIRST_RESID 1 DATA SEQUENCE DDIKVAVVGA MSGPIAQWGD MEFNGARQAI KDINAKGGIK GDKLVGVEYD DATA SEQUENCE DAcDPKQAVA VANKIVNDGI KYVIGHLcSS STQPASDIYE DEGILMISPG DATA SEQUENCE ATNPELTQRG YQHIMRTAGL DSSQGPTAAK YILETVKPQR IAIIHDKQQY DATA SEQUENCE GEGLARSVQD GLKAANANVV FFDGITAGEK DFSALIARLK KENIDFVYYG DATA SEQUENCE GYYPEMGQML RQARSVGLKT QFMGPEGVGN ASLSNIAGDA AEGMLVTMPK DATA SEQUENCE RYDQDPANQG IVDALKADKK DPSGPYVWIT YAAVQSLATA LERTGSDEPL DATA SEQUENCE ALVKDLKANG ANTVIGPLNW DEKGDLKGFD FGVFQWHADG SSTKAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.311 176.300 0.019 0.000 2.045 1 D CA 0.000 54.009 54.000 0.014 0.000 0.868 1 D CB 0.000 40.809 40.800 0.015 0.000 0.688 2 D N 0.448 120.858 120.400 0.017 0.000 2.449 2 D HA 0.211 4.885 4.640 0.057 0.000 0.236 2 D C 0.145 176.467 176.300 0.036 0.000 1.149 2 D CA 0.485 54.498 54.000 0.021 0.000 0.878 2 D CB 0.599 41.408 40.800 0.015 0.000 1.198 2 D HN 0.222 nan 8.370 nan 0.000 0.446 3 I N 2.257 122.856 120.570 0.048 0.000 2.354 3 I HA 0.138 4.342 4.170 0.057 0.000 0.286 3 I C 0.474 176.648 176.117 0.096 0.000 1.007 3 I CA -0.634 60.721 61.300 0.091 0.000 1.167 3 I CB 0.868 38.928 38.000 0.100 0.000 1.320 3 I HN -0.080 nan 8.210 nan 0.000 0.458 4 K N 5.293 125.748 120.400 0.092 0.000 2.249 4 K HA 0.569 4.923 4.320 0.057 0.000 0.280 4 K C -0.878 175.803 176.600 0.136 0.000 1.033 4 K CA -0.489 55.847 56.287 0.081 0.000 0.946 4 K CB 1.838 34.366 32.500 0.047 0.000 1.005 4 K HN 0.281 nan 8.250 nan 0.000 0.469 5 V N 2.318 122.304 119.914 0.120 0.000 2.483 5 V HA 0.334 4.488 4.120 0.057 0.000 0.297 5 V C -0.282 175.882 176.094 0.116 0.000 1.027 5 V CA -1.104 61.279 62.300 0.138 0.000 0.855 5 V CB 1.546 33.426 31.823 0.095 0.000 0.995 5 V HN 0.921 nan 8.190 nan 0.000 0.424 6 A N 4.696 127.585 122.820 0.114 0.000 2.388 6 A HA 0.711 5.065 4.320 0.057 0.000 0.257 6 A C -0.349 177.315 177.584 0.134 0.000 1.095 6 A CA -0.223 51.923 52.037 0.180 0.000 0.791 6 A CB 0.663 19.718 19.000 0.092 0.000 1.029 6 A HN 0.791 nan 8.150 nan 0.000 0.489 7 V N 3.506 123.550 119.914 0.217 0.000 2.407 7 V HA 0.459 4.613 4.120 0.057 0.000 0.291 7 V C -0.516 175.732 176.094 0.256 0.000 1.018 7 V CA -0.434 61.968 62.300 0.171 0.000 0.842 7 V CB 1.345 33.295 31.823 0.213 0.000 0.996 7 V HN 0.645 nan 8.190 nan 0.000 0.426 8 V N 3.847 123.778 119.914 0.029 0.000 2.531 8 V HA 1.034 5.188 4.120 0.057 0.000 0.301 8 V C 0.505 176.504 176.094 -0.159 0.000 1.034 8 V CA 0.239 62.507 62.300 -0.053 0.000 0.865 8 V CB 1.280 32.797 31.823 -0.509 0.000 0.995 8 V HN 1.094 nan 8.190 nan 0.000 0.424 9 G N 2.659 111.455 108.800 -0.006 0.000 2.428 9 G HA2 0.641 4.635 3.960 0.057 0.000 0.305 9 G HA3 0.641 4.635 3.960 0.057 0.000 0.305 9 G C -1.258 173.739 174.900 0.161 0.000 1.260 9 G CA -0.068 44.994 45.100 -0.064 0.000 0.853 9 G HN 1.046 nan 8.290 nan 0.000 0.480 10 A N 0.074 122.971 122.820 0.129 0.000 2.316 10 A HA 0.622 4.977 4.320 0.057 0.000 0.311 10 A C 0.888 178.655 177.584 0.306 0.000 1.339 10 A CA -0.295 51.851 52.037 0.183 0.000 0.960 10 A CB 0.079 19.134 19.000 0.092 0.000 1.152 10 A HN 0.546 nan 8.150 nan 0.000 0.547 11 M N 1.776 121.541 119.600 0.275 0.000 2.502 11 M HA 0.058 4.572 4.480 0.057 0.000 0.243 11 M C 0.667 177.015 176.300 0.080 0.000 1.130 11 M CA 0.563 55.957 55.300 0.156 0.000 1.055 11 M CB 0.003 32.597 32.600 -0.009 0.000 1.457 11 M HN 0.831 nan 8.290 nan 0.000 0.488 12 S N -1.230 114.516 115.700 0.076 0.000 2.638 12 S HA 0.874 5.378 4.470 0.057 0.000 0.274 12 S C -0.036 174.585 174.600 0.034 0.000 1.157 12 S CA -0.196 58.029 58.200 0.042 0.000 0.826 12 S CB 1.782 64.999 63.200 0.029 0.000 1.139 12 S HN 0.500 nan 8.310 nan 0.000 0.474 13 G N 1.270 110.080 108.800 0.015 0.000 2.760 13 G HA2 -0.061 3.934 3.960 0.057 0.000 0.246 13 G HA3 -0.061 3.934 3.960 0.057 0.000 0.246 13 G C -2.070 172.818 174.900 -0.019 0.000 1.359 13 G CA -0.183 44.917 45.100 0.000 0.000 0.861 13 G HN 0.770 nan 8.290 nan 0.000 0.541 14 P HA 0.106 nan 4.420 nan 0.000 0.226 14 P C 1.438 178.658 177.300 -0.132 0.000 1.153 14 P CA 0.929 63.982 63.100 -0.078 0.000 0.777 14 P CB 0.083 31.733 31.700 -0.083 0.000 0.794 15 I N -1.168 119.333 120.570 -0.115 0.000 3.904 15 I HA 0.195 4.400 4.170 0.057 0.000 0.333 15 I C 1.862 177.953 176.117 -0.045 0.000 1.361 15 I CA -0.556 60.646 61.300 -0.163 0.000 1.116 15 I CB -1.500 36.424 38.000 -0.126 0.000 1.028 15 I HN -0.144 nan 8.210 nan 0.000 0.398 16 A N 0.708 123.526 122.820 -0.003 0.000 2.019 16 A HA -0.179 4.175 4.320 0.057 0.000 0.219 16 A C 2.209 179.860 177.584 0.110 0.000 1.164 16 A CA 1.226 53.305 52.037 0.071 0.000 0.644 16 A CB -0.244 18.791 19.000 0.058 0.000 0.805 16 A HN 0.465 nan 8.150 nan 0.000 0.449 17 Q N -1.506 118.345 119.800 0.086 0.000 2.079 17 Q HA -0.196 4.178 4.340 0.057 0.000 0.200 17 Q C 1.880 178.083 176.000 0.339 0.000 0.974 17 Q CA 1.440 57.347 55.803 0.174 0.000 0.840 17 Q CB -0.214 28.615 28.738 0.152 0.000 0.898 17 Q HN 0.897 nan 8.270 nan 0.000 0.430 18 W N 0.219 121.534 121.300 0.024 0.000 2.418 18 W HA 0.050 4.744 4.660 0.057 0.000 0.292 18 W C 2.293 178.780 176.519 -0.052 0.000 1.213 18 W CA 0.917 58.254 57.345 -0.012 0.000 1.283 18 W CB -1.159 28.203 29.460 -0.163 0.000 1.119 18 W HN 0.212 nan 8.180 nan 0.000 0.542 19 G N -0.007 108.903 108.800 0.183 0.000 2.440 19 G HA2 -0.339 3.655 3.960 0.057 0.000 0.218 19 G HA3 -0.339 3.655 3.960 0.057 0.000 0.218 19 G C 1.187 176.181 174.900 0.156 0.000 1.154 19 G CA 1.512 46.654 45.100 0.069 0.000 0.767 19 G HN 0.277 nan 8.290 nan 0.000 0.552 20 D N 0.052 120.600 120.400 0.247 0.000 2.123 20 D HA -0.101 4.573 4.640 0.057 0.000 0.196 20 D C 2.655 179.060 176.300 0.175 0.000 0.992 20 D CA 1.026 55.179 54.000 0.256 0.000 0.833 20 D CB -0.153 40.756 40.800 0.182 0.000 0.954 20 D HN 0.343 nan 8.370 nan 0.000 0.455 21 M N 0.034 119.717 119.600 0.138 0.000 2.080 21 M HA -0.166 4.348 4.480 0.057 0.000 0.260 21 M C 2.308 178.621 176.300 0.022 0.000 1.068 21 M CA 1.580 56.927 55.300 0.079 0.000 1.109 21 M CB -0.436 32.235 32.600 0.119 0.000 1.342 21 M HN 0.125 nan 8.290 nan 0.000 0.405 22 E N 0.561 120.752 120.200 -0.015 0.000 2.038 22 E HA -0.206 4.178 4.350 0.057 0.000 0.195 22 E C 1.856 178.363 176.600 -0.155 0.000 1.000 22 E CA 1.715 58.033 56.400 -0.136 0.000 0.803 22 E CB -0.166 29.356 29.700 -0.297 0.000 0.750 22 E HN 0.487 nan 8.360 nan 0.000 0.448 23 F N 1.074 121.038 119.950 0.023 0.000 2.171 23 F HA -0.158 4.403 4.527 0.057 0.000 0.300 23 F C 2.389 178.182 175.800 -0.012 0.000 1.090 23 F CA 0.812 58.814 58.000 0.004 0.000 1.293 23 F CB -0.209 38.795 39.000 0.007 0.000 1.013 23 F HN 0.082 nan 8.300 nan 0.000 0.486 24 N N 0.376 119.168 118.700 0.152 0.000 2.120 24 N HA -0.118 4.656 4.740 0.057 0.000 0.188 24 N C 2.175 177.689 175.510 0.006 0.000 1.024 24 N CA 1.379 54.466 53.050 0.062 0.000 0.852 24 N CB -1.110 37.394 38.487 0.028 0.000 1.003 24 N HN 0.333 nan 8.380 nan 0.000 0.424 25 G N 0.384 109.165 108.800 -0.033 0.000 2.402 25 G HA2 -0.120 3.875 3.960 0.057 0.000 0.216 25 G HA3 -0.120 3.875 3.960 0.057 0.000 0.216 25 G C 1.644 176.526 174.900 -0.030 0.000 1.162 25 G CA 1.079 46.157 45.100 -0.035 0.000 0.777 25 G HN 0.444 nan 8.290 nan 0.000 0.539 26 A N 0.775 123.574 122.820 -0.036 0.000 1.902 26 A HA 0.014 4.369 4.320 0.057 0.000 0.217 26 A C 2.433 179.977 177.584 -0.067 0.000 1.181 26 A CA 1.611 53.610 52.037 -0.064 0.000 0.623 26 A CB -0.384 18.613 19.000 -0.005 0.000 0.818 26 A HN 0.342 nan 8.150 nan 0.000 0.443 27 R N -1.276 119.223 120.500 -0.002 0.000 2.073 27 R HA -0.168 4.206 4.340 0.057 0.000 0.234 27 R C 2.524 178.804 176.300 -0.033 0.000 1.134 27 R CA 1.698 57.796 56.100 -0.002 0.000 0.952 27 R CB -0.278 30.040 30.300 0.029 0.000 0.850 27 R HN 0.586 nan 8.270 nan 0.000 0.433 28 Q N 0.495 120.284 119.800 -0.018 0.000 2.084 28 Q HA -0.070 4.305 4.340 0.057 0.000 0.202 28 Q C 1.885 177.842 176.000 -0.072 0.000 0.978 28 Q CA 1.947 57.766 55.803 0.027 0.000 0.844 28 Q CB -0.207 28.608 28.738 0.128 0.000 0.898 28 Q HN 0.349 nan 8.270 nan 0.000 0.426 29 A N 0.115 122.684 122.820 -0.419 0.000 1.877 29 A HA -0.153 4.201 4.320 0.057 0.000 0.216 29 A C 2.130 179.507 177.584 -0.346 0.000 1.186 29 A CA 1.495 53.011 52.037 -0.868 0.000 0.620 29 A CB -0.776 17.478 19.000 -1.244 0.000 0.822 29 A HN 0.463 nan 8.150 nan 0.000 0.443 30 I N -0.523 119.919 120.570 -0.214 0.000 2.208 30 I HA -0.299 3.905 4.170 0.057 0.000 0.245 30 I C 2.573 178.650 176.117 -0.067 0.000 1.097 30 I CA 2.001 63.234 61.300 -0.112 0.000 1.363 30 I CB -0.235 37.724 38.000 -0.069 0.000 1.051 30 I HN 0.396 nan 8.210 nan 0.000 0.413 31 K N 0.834 121.205 120.400 -0.049 0.000 2.026 31 K HA -0.219 4.136 4.320 0.057 0.000 0.208 31 K C 1.692 178.292 176.600 -0.000 0.000 1.048 31 K CA 1.931 58.210 56.287 -0.014 0.000 0.929 31 K CB -0.016 32.486 32.500 0.003 0.000 0.713 31 K HN 0.218 nan 8.250 nan 0.000 0.439 32 D N 0.676 121.081 120.400 0.007 0.000 2.117 32 D HA -0.136 4.538 4.640 0.057 0.000 0.198 32 D C 1.946 178.262 176.300 0.026 0.000 0.982 32 D CA 1.124 55.153 54.000 0.048 0.000 0.828 32 D CB -0.126 40.757 40.800 0.137 0.000 0.967 32 D HN 0.298 nan 8.370 nan 0.000 0.464 33 I N 1.112 121.673 120.570 -0.015 0.000 2.252 33 I HA -0.239 3.965 4.170 0.057 0.000 0.245 33 I C 1.937 178.050 176.117 -0.007 0.000 1.102 33 I CA 0.753 62.044 61.300 -0.014 0.000 1.385 33 I CB -0.196 37.775 38.000 -0.049 0.000 1.064 33 I HN -0.080 nan 8.210 nan 0.000 0.414 34 N N 1.220 119.912 118.700 -0.012 0.000 2.166 34 N HA -0.135 4.639 4.740 0.057 0.000 0.186 34 N C 1.840 177.353 175.510 0.005 0.000 1.019 34 N CA 1.610 54.657 53.050 -0.005 0.000 0.856 34 N CB -0.400 38.083 38.487 -0.007 0.000 0.993 34 N HN 0.353 nan 8.380 nan 0.000 0.426 35 A N 0.655 123.482 122.820 0.011 0.000 2.121 35 A HA -0.043 4.312 4.320 0.057 0.000 0.218 35 A C 1.732 179.328 177.584 0.019 0.000 1.154 35 A CA 1.080 53.127 52.037 0.017 0.000 0.679 35 A CB -0.004 19.011 19.000 0.024 0.000 0.795 35 A HN 0.046 nan 8.150 nan 0.000 0.458 36 K N -1.225 119.187 120.400 0.020 0.000 2.387 36 K HA 0.222 4.576 4.320 0.057 0.000 0.198 36 K C 0.891 177.500 176.600 0.014 0.000 1.022 36 K CA 0.722 57.022 56.287 0.021 0.000 1.128 36 K CB 0.395 32.912 32.500 0.028 0.000 0.853 36 K HN 0.676 nan 8.250 nan 0.000 0.523 37 G N 0.298 109.104 108.800 0.010 0.000 2.183 37 G HA2 -0.148 3.847 3.960 0.057 0.000 0.168 37 G HA3 -0.148 3.847 3.960 0.057 0.000 0.168 37 G C 0.582 175.484 174.900 0.003 0.000 1.008 37 G CA 0.168 45.272 45.100 0.007 0.000 0.677 37 G HN 0.556 nan 8.290 nan 0.000 0.498 38 G N 0.078 108.877 108.800 -0.001 0.000 2.566 38 G HA2 -0.104 3.890 3.960 0.057 0.000 0.280 38 G HA3 -0.104 3.890 3.960 0.057 0.000 0.280 38 G C 0.063 174.957 174.900 -0.009 0.000 1.225 38 G CA 0.291 45.387 45.100 -0.007 0.000 0.966 38 G HN 1.152 nan 8.290 nan 0.000 0.560 39 I N 1.348 121.912 120.570 -0.011 0.000 2.361 39 I HA 0.344 4.549 4.170 0.057 0.000 0.282 39 I C 0.618 176.732 176.117 -0.005 0.000 1.075 39 I CA -0.508 60.784 61.300 -0.013 0.000 1.205 39 I CB 0.218 38.206 38.000 -0.022 0.000 1.406 39 I HN 0.669 nan 8.210 nan 0.000 0.481 40 K N 4.399 124.797 120.400 -0.002 0.000 3.071 40 K HA -0.228 4.126 4.320 0.057 0.000 0.262 40 K C 1.069 177.671 176.600 0.003 0.000 0.977 40 K CA 0.853 57.141 56.287 0.002 0.000 0.721 40 K CB -1.517 30.985 32.500 0.002 0.000 1.293 40 K HN 1.090 nan 8.250 nan 0.000 0.475 41 G N -1.169 107.633 108.800 0.003 0.000 2.234 41 G HA2 -0.253 3.741 3.960 0.057 0.000 0.235 41 G HA3 -0.253 3.741 3.960 0.057 0.000 0.235 41 G C -0.347 174.555 174.900 0.004 0.000 0.997 41 G CA 0.010 45.112 45.100 0.004 0.000 0.623 41 G HN 0.384 nan 8.290 nan 0.000 0.514 42 D N 1.784 122.186 120.400 0.005 0.000 2.308 42 D HA 0.442 5.117 4.640 0.057 0.000 0.251 42 D C 0.823 177.126 176.300 0.005 0.000 1.127 42 D CA 0.120 54.124 54.000 0.007 0.000 0.876 42 D CB 1.203 42.011 40.800 0.012 0.000 1.176 42 D HN 0.756 nan 8.370 nan 0.000 0.446 43 K N 1.803 122.206 120.400 0.006 0.000 2.218 43 K HA 0.347 4.701 4.320 0.057 0.000 0.276 43 K C -0.253 176.351 176.600 0.006 0.000 1.022 43 K CA -0.617 55.671 56.287 0.003 0.000 0.946 43 K CB 0.959 33.460 32.500 0.002 0.000 1.000 43 K HN 0.295 nan 8.250 nan 0.000 0.468 44 L N 2.788 124.009 121.223 -0.002 0.000 2.371 44 L HA 0.265 4.639 4.340 0.057 0.000 0.272 44 L C -0.556 176.316 176.870 0.004 0.000 1.124 44 L CA -0.924 53.917 54.840 0.001 0.000 0.816 44 L CB 1.346 43.394 42.059 -0.019 0.000 1.129 44 L HN 0.466 nan 8.230 nan 0.000 0.448 45 V N 1.968 121.892 119.914 0.017 0.000 2.483 45 V HA 0.445 4.600 4.120 0.057 0.000 0.297 45 V C 0.472 176.581 176.094 0.024 0.000 1.027 45 V CA -0.639 61.669 62.300 0.013 0.000 0.855 45 V CB 1.642 33.473 31.823 0.013 0.000 0.995 45 V HN 0.873 nan 8.190 nan 0.000 0.424 46 G N 3.360 112.169 108.800 0.016 0.000 2.353 46 G HA2 0.528 4.523 3.960 0.057 0.000 0.284 46 G HA3 0.528 4.523 3.960 0.057 0.000 0.284 46 G C -0.725 174.187 174.900 0.020 0.000 1.172 46 G CA -0.255 44.865 45.100 0.033 0.000 0.854 46 G HN 0.579 nan 8.290 nan 0.000 0.485 47 V N 3.135 123.077 119.914 0.047 0.000 2.376 47 V HA 0.275 4.429 4.120 0.057 0.000 0.287 47 V C -0.058 176.026 176.094 -0.017 0.000 1.015 47 V CA -0.774 61.513 62.300 -0.021 0.000 0.834 47 V CB 1.194 33.036 31.823 0.031 0.000 1.001 47 V HN 0.807 nan 8.190 nan 0.000 0.428 48 E N 4.054 124.167 120.200 -0.144 0.000 2.249 48 E HA 0.559 4.943 4.350 0.057 0.000 0.280 48 E C -1.583 174.865 176.600 -0.254 0.000 1.016 48 E CA -0.411 55.956 56.400 -0.055 0.000 0.830 48 E CB 1.587 31.157 29.700 -0.217 0.000 1.081 48 E HN 0.651 nan 8.360 nan 0.000 0.395 49 Y N 0.674 121.027 120.300 0.089 0.000 2.406 49 Y HA 0.176 4.760 4.550 0.057 0.000 0.340 49 Y C -0.374 175.597 175.900 0.118 0.000 0.975 49 Y CA -1.242 56.891 58.100 0.054 0.000 1.056 49 Y CB 1.709 40.190 38.460 0.035 0.000 1.210 49 Y HN 0.431 nan 8.280 nan 0.000 0.448 50 D N 2.359 122.877 120.400 0.197 0.000 2.313 50 D HA 0.084 4.758 4.640 0.057 0.000 0.239 50 D C 0.152 176.548 176.300 0.160 0.000 1.142 50 D CA -0.395 53.713 54.000 0.180 0.000 0.847 50 D CB 0.848 41.697 40.800 0.081 0.000 1.082 50 D HN 0.656 nan 8.370 nan 0.000 0.480 51 D N 3.219 123.710 120.400 0.151 0.000 2.369 51 D HA 0.105 4.779 4.640 0.057 0.000 0.211 51 D C 1.071 177.437 176.300 0.110 0.000 1.077 51 D CA 0.282 54.361 54.000 0.133 0.000 0.842 51 D CB -0.274 40.628 40.800 0.171 0.000 0.947 51 D HN 0.402 nan 8.370 nan 0.000 0.509 52 A N -0.512 122.369 122.820 0.102 0.000 2.790 52 A HA -0.311 4.043 4.320 0.057 0.000 0.277 52 A C 1.440 179.060 177.584 0.059 0.000 1.435 52 A CA 0.584 52.665 52.037 0.073 0.000 0.877 52 A CB -2.756 16.276 19.000 0.053 0.000 1.007 52 A HN 0.790 nan 8.150 nan 0.000 0.613 53 c N -0.959 117.687 118.600 0.077 0.000 4.114 53 c HA -0.121 4.483 4.570 0.057 0.000 0.300 53 c C 0.318 174.438 174.090 0.050 0.000 1.423 53 c CA 1.429 57.797 56.329 0.065 0.000 2.034 53 c CB -2.140 40.388 42.510 0.030 0.000 1.299 53 c HN 1.055 nan 8.230 nan 0.000 0.727 54 D N -0.823 119.613 120.400 0.061 0.000 2.492 54 D HA 0.409 5.083 4.640 0.057 0.000 0.248 54 D C -0.938 175.389 176.300 0.044 0.000 1.101 54 D CA -2.049 51.975 54.000 0.042 0.000 0.840 54 D CB 1.642 42.465 40.800 0.038 0.000 1.209 54 D HN -0.018 nan 8.370 nan 0.000 0.524 55 P HA -0.194 nan 4.420 nan 0.000 0.216 55 P C 1.158 178.465 177.300 0.011 0.000 1.157 55 P CA 1.517 64.625 63.100 0.012 0.000 0.880 55 P CB 0.292 31.993 31.700 0.001 0.000 0.791 56 K N -0.135 120.273 120.400 0.013 0.000 2.057 56 K HA -0.184 4.171 4.320 0.057 0.000 0.207 56 K C 2.137 178.751 176.600 0.024 0.000 1.049 56 K CA 1.413 57.707 56.287 0.011 0.000 0.931 56 K CB -0.274 32.233 32.500 0.011 0.000 0.714 56 K HN 0.117 nan 8.250 nan 0.000 0.440 57 Q N -0.265 119.559 119.800 0.040 0.000 2.167 57 Q HA -0.074 4.300 4.340 0.057 0.000 0.202 57 Q C 2.096 178.149 176.000 0.088 0.000 0.970 57 Q CA 1.095 56.934 55.803 0.060 0.000 0.855 57 Q CB -0.048 28.731 28.738 0.068 0.000 0.911 57 Q HN 0.425 nan 8.270 nan 0.000 0.438 58 A N 0.472 123.353 122.820 0.103 0.000 1.902 58 A HA -0.139 4.215 4.320 0.057 0.000 0.217 58 A C 2.308 179.940 177.584 0.080 0.000 1.181 58 A CA 1.297 53.436 52.037 0.170 0.000 0.623 58 A CB -0.606 18.459 19.000 0.109 0.000 0.818 58 A HN 0.206 nan 8.150 nan 0.000 0.443 59 V N -0.228 119.685 119.914 -0.001 0.000 2.358 59 V HA -0.209 3.946 4.120 0.057 0.000 0.246 59 V C 3.046 179.125 176.094 -0.025 0.000 1.047 59 V CA 1.772 64.042 62.300 -0.050 0.000 1.035 59 V CB -1.208 30.585 31.823 -0.050 0.000 0.658 59 V HN 0.614 nan 8.190 nan 0.000 0.452 60 A N -0.160 122.666 122.820 0.010 0.000 1.883 60 A HA -0.182 4.173 4.320 0.057 0.000 0.217 60 A C 2.416 180.018 177.584 0.029 0.000 1.186 60 A CA 2.213 54.262 52.037 0.021 0.000 0.624 60 A CB -0.741 18.282 19.000 0.037 0.000 0.822 60 A HN 0.324 nan 8.150 nan 0.000 0.444 61 V N -0.235 119.710 119.914 0.051 0.000 2.295 61 V HA -0.249 3.905 4.120 0.057 0.000 0.246 61 V C 3.075 179.138 176.094 -0.052 0.000 1.049 61 V CA 1.967 64.272 62.300 0.009 0.000 1.024 61 V CB -1.195 30.652 31.823 0.041 0.000 0.648 61 V HN 0.636 nan 8.190 nan 0.000 0.447 62 A N 0.195 123.026 122.820 0.020 0.000 1.908 62 A HA -0.305 4.050 4.320 0.057 0.000 0.218 62 A C 2.018 179.586 177.584 -0.027 0.000 1.181 62 A CA 2.477 54.504 52.037 -0.018 0.000 0.627 62 A CB -0.906 17.868 19.000 -0.377 0.000 0.818 62 A HN 0.701 nan 8.150 nan 0.000 0.445 63 N N -0.935 117.736 118.700 -0.049 0.000 2.188 63 N HA -0.144 4.630 4.740 0.057 0.000 0.184 63 N C 1.842 177.349 175.510 -0.005 0.000 1.018 63 N CA 1.341 54.373 53.050 -0.030 0.000 0.858 63 N CB -0.129 38.341 38.487 -0.028 0.000 0.989 63 N HN 0.585 nan 8.380 nan 0.000 0.426 64 K N 1.152 121.553 120.400 0.002 0.000 2.097 64 K HA -0.048 4.306 4.320 0.057 0.000 0.205 64 K C 1.800 178.412 176.600 0.020 0.000 1.050 64 K CA 0.905 57.214 56.287 0.037 0.000 0.938 64 K CB 0.015 32.577 32.500 0.103 0.000 0.718 64 K HN 0.120 nan 8.250 nan 0.000 0.442 65 I N 0.443 120.969 120.570 -0.073 0.000 2.226 65 I HA -0.274 3.931 4.170 0.057 0.000 0.245 65 I C 2.108 178.223 176.117 -0.003 0.000 1.100 65 I CA 0.848 62.101 61.300 -0.078 0.000 1.374 65 I CB -0.097 37.822 38.000 -0.134 0.000 1.057 65 I HN -0.002 nan 8.210 nan 0.000 0.413 66 V N 0.924 120.851 119.914 0.021 0.000 2.287 66 V HA -0.335 3.819 4.120 0.057 0.000 0.248 66 V C 2.266 178.357 176.094 -0.005 0.000 1.053 66 V CA 2.268 64.572 62.300 0.007 0.000 1.027 66 V CB -0.874 30.952 31.823 0.004 0.000 0.646 66 V HN 0.549 nan 8.190 nan 0.000 0.447 67 N N -0.023 118.680 118.700 0.005 0.000 2.223 67 N HA -0.184 4.590 4.740 0.057 0.000 0.185 67 N C 1.282 176.801 175.510 0.014 0.000 1.016 67 N CA 1.458 54.513 53.050 0.008 0.000 0.863 67 N CB -0.058 38.439 38.487 0.017 0.000 0.983 67 N HN 0.456 nan 8.380 nan 0.000 0.429 68 D N -0.287 120.131 120.400 0.030 0.000 2.363 68 D HA 0.043 4.717 4.640 0.057 0.000 0.220 68 D C 1.146 177.453 176.300 0.011 0.000 0.994 68 D CA 0.796 54.822 54.000 0.042 0.000 0.890 68 D CB -0.261 40.601 40.800 0.103 0.000 0.906 68 D HN 0.472 nan 8.370 nan 0.000 0.530 69 G N 0.905 109.696 108.800 -0.014 0.000 2.143 69 G HA2 -0.304 3.690 3.960 0.057 0.000 0.248 69 G HA3 -0.304 3.690 3.960 0.057 0.000 0.248 69 G C 0.323 175.173 174.900 -0.084 0.000 0.991 69 G CA -0.111 44.962 45.100 -0.045 0.000 0.689 69 G HN 0.362 nan 8.290 nan 0.000 0.522 70 I N -0.119 120.404 120.570 -0.079 0.000 2.474 70 I HA 0.264 4.468 4.170 0.057 0.000 0.287 70 I C 1.403 177.370 176.117 -0.251 0.000 1.048 70 I CA -0.163 61.057 61.300 -0.134 0.000 1.383 70 I CB 1.292 39.262 38.000 -0.050 0.000 1.412 70 I HN 0.034 nan 8.210 nan 0.000 0.531 71 K N 5.017 125.124 120.400 -0.488 0.000 2.354 71 K HA 0.181 4.536 4.320 0.057 0.000 0.194 71 K C -0.892 175.304 176.600 -0.674 0.000 1.038 71 K CA 0.417 56.286 56.287 -0.696 0.000 1.052 71 K CB 0.402 32.282 32.500 -1.033 0.000 0.861 71 K HN 0.438 nan 8.250 nan 0.000 0.535 72 Y N 0.017 120.253 120.300 -0.106 0.000 2.406 72 Y HA 0.442 5.026 4.550 0.057 0.000 0.340 72 Y C -0.623 175.186 175.900 -0.152 0.000 0.975 72 Y CA -1.432 56.595 58.100 -0.122 0.000 1.056 72 Y CB 1.915 40.328 38.460 -0.078 0.000 1.210 72 Y HN -0.401 nan 8.280 nan 0.000 0.448 73 V N 5.064 124.935 119.914 -0.070 0.000 2.531 73 V HA 0.396 4.551 4.120 0.057 0.000 0.301 73 V C -0.586 175.470 176.094 -0.064 0.000 1.034 73 V CA -0.764 61.445 62.300 -0.152 0.000 0.865 73 V CB 1.976 33.525 31.823 -0.457 0.000 0.995 73 V HN 0.577 nan 8.190 nan 0.000 0.424 74 I N 4.535 125.092 120.570 -0.022 0.000 2.306 74 I HA 0.814 5.018 4.170 0.057 0.000 0.288 74 I C 0.694 176.809 176.117 -0.004 0.000 1.036 74 I CA 0.408 61.705 61.300 -0.005 0.000 1.221 74 I CB 0.415 38.411 38.000 -0.007 0.000 1.385 74 I HN 0.899 nan 8.210 nan 0.000 0.472 75 G N 5.714 114.542 108.800 0.046 0.000 2.359 75 G HA2 0.127 4.121 3.960 0.057 0.000 0.293 75 G HA3 0.127 4.121 3.960 0.057 0.000 0.293 75 G C -0.853 174.218 174.900 0.285 0.000 1.300 75 G CA -0.807 44.353 45.100 0.101 0.000 0.888 75 G HN 0.553 nan 8.290 nan 0.000 0.541 76 H N -1.371 117.755 119.070 0.094 0.000 2.469 76 H HA 0.474 5.064 4.556 0.057 0.000 0.289 76 H C 1.210 176.554 175.328 0.028 0.000 1.595 76 H CA -0.193 55.893 56.048 0.063 0.000 1.536 76 H CB 1.314 31.127 29.762 0.086 0.000 1.726 76 H HN 0.274 nan 8.280 nan 0.000 0.794 77 L N -0.362 120.944 121.223 0.140 0.000 2.425 77 L HA 0.206 4.580 4.340 0.057 0.000 0.215 77 L C 0.151 177.055 176.870 0.056 0.000 1.065 77 L CA 0.863 55.725 54.840 0.037 0.000 0.842 77 L CB 0.586 42.626 42.059 -0.031 0.000 1.033 77 L HN 0.406 nan 8.230 nan 0.000 0.474 78 c N -1.442 117.209 118.600 0.084 0.000 2.454 78 c HA 0.432 5.036 4.570 0.057 0.000 0.336 78 c C 2.112 176.245 174.090 0.071 0.000 1.189 78 c CA -0.126 56.246 56.329 0.072 0.000 1.877 78 c CB 1.333 43.875 42.510 0.053 0.000 2.348 78 c HN 0.473 nan 8.230 nan 0.000 0.508 79 S N 1.550 117.288 115.700 0.062 0.000 2.356 79 S HA -0.135 4.370 4.470 0.057 0.000 0.223 79 S C 1.974 176.589 174.600 0.025 0.000 1.032 79 S CA 2.348 60.576 58.200 0.047 0.000 1.005 79 S CB -0.314 62.915 63.200 0.049 0.000 0.867 79 S HN 0.949 nan 8.310 nan 0.000 0.449 80 S N 1.112 116.826 115.700 0.023 0.000 2.442 80 S HA -0.071 4.434 4.470 0.057 0.000 0.236 80 S C 1.999 176.599 174.600 0.000 0.000 1.007 80 S CA 1.303 59.509 58.200 0.010 0.000 0.965 80 S CB -0.637 62.571 63.200 0.012 0.000 0.773 80 S HN 0.757 nan 8.310 nan 0.000 0.504 81 S N 1.063 116.771 115.700 0.013 0.000 2.427 81 S HA 0.013 4.517 4.470 0.057 0.000 0.224 81 S C 1.865 176.377 174.600 -0.147 0.000 1.047 81 S CA 0.747 58.946 58.200 -0.002 0.000 0.953 81 S CB -1.254 62.022 63.200 0.127 0.000 0.824 81 S HN 0.415 nan 8.310 nan 0.000 0.502 82 T N 2.081 116.585 114.554 -0.083 0.000 2.788 82 T HA -0.090 4.295 4.350 0.057 0.000 0.268 82 T C 1.897 176.535 174.700 -0.102 0.000 1.044 82 T CA 1.794 63.819 62.100 -0.126 0.000 1.139 82 T CB -0.414 68.475 68.868 0.036 0.000 0.867 82 T HN 0.481 nan 8.240 nan 0.000 0.454 83 Q N 1.080 120.848 119.800 -0.054 0.000 1.993 83 Q HA -0.048 4.327 4.340 0.057 0.000 0.202 83 Q C -0.600 175.370 176.000 -0.050 0.000 0.984 83 Q CA 1.767 57.551 55.803 -0.030 0.000 0.837 83 Q CB -0.805 27.921 28.738 -0.019 0.000 0.902 83 Q HN 0.354 nan 8.270 nan 0.000 0.423 84 P HA -0.110 nan 4.420 nan 0.000 0.218 84 P C 0.537 177.726 177.300 -0.185 0.000 1.149 84 P CA 1.829 64.872 63.100 -0.095 0.000 0.817 84 P CB -0.127 31.524 31.700 -0.083 0.000 0.785 85 A N 1.190 123.827 122.820 -0.305 0.000 1.902 85 A HA -0.160 4.194 4.320 0.057 0.000 0.217 85 A C 2.494 179.733 177.584 -0.575 0.000 1.181 85 A CA 2.351 54.058 52.037 -0.551 0.000 0.623 85 A CB -1.584 16.929 19.000 -0.812 0.000 0.818 85 A HN 0.384 nan 8.150 nan 0.000 0.443 86 S N 0.289 115.879 115.700 -0.183 0.000 2.419 86 S HA -0.191 4.314 4.470 0.057 0.000 0.233 86 S C 1.316 175.949 174.600 0.056 0.000 1.016 86 S CA 1.445 59.698 58.200 0.088 0.000 0.974 86 S CB -0.511 62.831 63.200 0.237 0.000 0.786 86 S HN 0.523 nan 8.310 nan 0.000 0.492 87 D N 1.851 122.265 120.400 0.023 0.000 2.117 87 D HA 0.026 4.700 4.640 0.057 0.000 0.197 87 D C 1.887 178.097 176.300 -0.150 0.000 0.987 87 D CA 1.130 55.128 54.000 -0.003 0.000 0.829 87 D CB -0.361 40.455 40.800 0.026 0.000 0.961 87 D HN 0.475 nan 8.370 nan 0.000 0.460 88 I N -0.093 120.338 120.570 -0.231 0.000 2.202 88 I HA -0.259 3.945 4.170 0.057 0.000 0.242 88 I C 2.188 178.193 176.117 -0.186 0.000 1.091 88 I CA 0.916 62.067 61.300 -0.249 0.000 1.368 88 I CB -0.310 37.483 38.000 -0.346 0.000 1.058 88 I HN 0.029 nan 8.210 nan 0.000 0.410 89 Y N 0.487 120.735 120.300 -0.087 0.000 2.224 89 Y HA -0.288 4.296 4.550 0.057 0.000 0.289 89 Y C 2.642 178.443 175.900 -0.165 0.000 1.146 89 Y CA 0.953 58.990 58.100 -0.103 0.000 1.182 89 Y CB -0.259 38.173 38.460 -0.045 0.000 0.983 89 Y HN 0.150 nan 8.280 nan 0.000 0.524 90 E N 0.832 120.997 120.200 -0.058 0.000 2.077 90 E HA -0.192 4.192 4.350 0.057 0.000 0.193 90 E C 1.488 177.982 176.600 -0.177 0.000 0.989 90 E CA 1.717 58.013 56.400 -0.173 0.000 0.800 90 E CB -0.237 29.078 29.700 -0.641 0.000 0.746 90 E HN 0.276 nan 8.360 nan 0.000 0.452 91 D N 0.141 120.435 120.400 -0.177 0.000 2.178 91 D HA -0.125 4.549 4.640 0.057 0.000 0.201 91 D C 1.215 177.446 176.300 -0.115 0.000 0.980 91 D CA 0.928 54.852 54.000 -0.128 0.000 0.842 91 D CB 0.002 40.737 40.800 -0.107 0.000 0.948 91 D HN 0.255 nan 8.370 nan 0.000 0.472 92 E N -0.620 119.507 120.200 -0.120 0.000 2.474 92 E HA 0.179 4.563 4.350 0.057 0.000 0.195 92 E C 1.085 177.571 176.600 -0.190 0.000 1.039 92 E CA 0.262 56.594 56.400 -0.113 0.000 0.881 92 E CB 0.639 30.303 29.700 -0.061 0.000 0.970 92 E HN 0.242 nan 8.360 nan 0.000 0.486 93 G N 2.102 110.690 108.800 -0.354 0.000 2.176 93 G HA2 -0.289 3.705 3.960 0.057 0.000 0.252 93 G HA3 -0.289 3.705 3.960 0.057 0.000 0.252 93 G C 0.240 174.827 174.900 -0.523 0.000 1.024 93 G CA 0.182 44.875 45.100 -0.677 0.000 0.755 93 G HN 0.259 nan 8.290 nan 0.000 0.507 94 I N 0.257 120.637 120.570 -0.318 0.000 2.353 94 I HA 0.383 4.587 4.170 0.057 0.000 0.293 94 I C 0.681 176.734 176.117 -0.107 0.000 0.992 94 I CA -1.159 60.032 61.300 -0.182 0.000 1.268 94 I CB 1.350 39.282 38.000 -0.113 0.000 1.387 94 I HN 0.119 nan 8.210 nan 0.000 0.478 95 L N 8.088 129.294 121.223 -0.029 0.000 2.410 95 L HA 0.326 4.700 4.340 0.057 0.000 0.273 95 L C -0.451 176.391 176.870 -0.046 0.000 1.152 95 L CA 0.715 55.590 54.840 0.058 0.000 0.855 95 L CB 0.561 42.714 42.059 0.156 0.000 1.129 95 L HN 0.628 nan 8.230 nan 0.000 0.463 96 M N 6.853 126.446 119.600 -0.013 0.000 2.204 96 M HA 0.480 4.994 4.480 0.057 0.000 0.293 96 M C -1.699 174.614 176.300 0.021 0.000 0.994 96 M CA -0.397 54.878 55.300 -0.041 0.000 0.925 96 M CB 1.258 33.878 32.600 0.034 0.000 1.577 96 M HN 0.572 nan 8.290 nan 0.000 0.439 97 I N 2.868 123.445 120.570 0.011 0.000 2.382 97 I HA 0.288 4.492 4.170 0.057 0.000 0.286 97 I C -0.148 176.010 176.117 0.068 0.000 1.002 97 I CA -0.472 60.846 61.300 0.031 0.000 1.135 97 I CB 2.020 40.019 38.000 -0.001 0.000 1.288 97 I HN 0.564 nan 8.210 nan 0.000 0.448 98 S N 7.496 123.256 115.700 0.099 0.000 2.508 98 S HA 0.477 4.981 4.470 0.057 0.000 0.284 98 S C -1.678 172.989 174.600 0.111 0.000 1.192 98 S CA -1.483 56.784 58.200 0.112 0.000 1.070 98 S CB 1.193 64.470 63.200 0.128 0.000 1.004 98 S HN 0.458 nan 8.310 nan 0.000 0.493 99 P HA 0.220 nan 4.420 nan 0.000 0.257 99 P C 0.664 178.088 177.300 0.206 0.000 1.241 99 P CA 0.005 63.187 63.100 0.136 0.000 0.816 99 P CB -0.175 31.599 31.700 0.122 0.000 1.150 100 G N 0.232 109.123 108.800 0.151 0.000 2.539 100 G HA2 0.355 4.350 3.960 0.057 0.000 0.258 100 G HA3 0.355 4.350 3.960 0.057 0.000 0.258 100 G C 0.685 175.704 174.900 0.198 0.000 1.202 100 G CA 0.127 45.319 45.100 0.153 0.000 0.851 100 G HN 0.125 nan 8.290 nan 0.000 0.556 101 A N 0.275 123.237 122.820 0.237 0.000 2.419 101 A HA 0.426 4.780 4.320 0.057 0.000 0.233 101 A C 1.453 179.151 177.584 0.190 0.000 1.217 101 A CA 0.946 53.117 52.037 0.222 0.000 0.944 101 A CB -0.193 18.968 19.000 0.267 0.000 1.025 101 A HN 0.990 nan 8.150 nan 0.000 0.524 102 T N -2.133 112.525 114.554 0.173 0.000 2.874 102 T HA 0.446 4.830 4.350 0.057 0.000 0.281 102 T C 0.138 174.904 174.700 0.111 0.000 0.994 102 T CA -0.004 62.184 62.100 0.146 0.000 1.015 102 T CB 0.733 69.685 68.868 0.139 0.000 1.028 102 T HN 0.465 nan 8.240 nan 0.000 0.523 103 N N 1.425 120.182 118.700 0.095 0.000 2.531 103 N HA -0.086 4.688 4.740 0.057 0.000 0.279 103 N C -2.112 173.434 175.510 0.061 0.000 1.267 103 N CA 0.087 53.178 53.050 0.068 0.000 0.663 103 N CB -0.898 37.621 38.487 0.053 0.000 0.886 103 N HN 0.500 nan 8.380 nan 0.000 0.544 104 P HA -0.173 nan 4.420 nan 0.000 0.217 104 P C 0.795 178.109 177.300 0.024 0.000 1.148 104 P CA 1.538 64.667 63.100 0.049 0.000 0.834 104 P CB 0.136 31.865 31.700 0.049 0.000 0.783 105 E N -0.982 119.224 120.200 0.009 0.000 2.333 105 E HA -0.146 4.239 4.350 0.057 0.000 0.198 105 E C 1.851 178.418 176.600 -0.054 0.000 1.007 105 E CA 0.257 56.644 56.400 -0.022 0.000 0.845 105 E CB -0.681 29.003 29.700 -0.026 0.000 0.766 105 E HN 0.183 nan 8.360 nan 0.000 0.507 106 L N 1.471 122.677 121.223 -0.028 0.000 2.043 106 L HA -0.186 4.188 4.340 0.057 0.000 0.212 106 L C 2.155 178.979 176.870 -0.078 0.000 1.075 106 L CA 2.301 57.115 54.840 -0.044 0.000 0.752 106 L CB -0.602 41.468 42.059 0.019 0.000 0.891 106 L HN 0.160 nan 8.230 nan 0.000 0.432 107 T N -3.974 110.565 114.554 -0.027 0.000 3.163 107 T HA 0.130 4.514 4.350 0.057 0.000 0.252 107 T C 1.147 175.828 174.700 -0.031 0.000 1.056 107 T CA -0.170 61.924 62.100 -0.010 0.000 0.947 107 T CB -0.034 68.862 68.868 0.047 0.000 1.016 107 T HN 0.337 nan 8.240 nan 0.000 0.554 108 Q N 0.773 120.532 119.800 -0.068 0.000 2.188 108 Q HA 0.309 4.683 4.340 0.057 0.000 0.212 108 Q C 1.088 177.033 176.000 -0.092 0.000 0.846 108 Q CA 0.002 55.772 55.803 -0.054 0.000 0.989 108 Q CB 0.550 29.268 28.738 -0.033 0.000 1.114 108 Q HN 0.574 nan 8.270 nan 0.000 0.488 109 R N -0.875 119.517 120.500 -0.180 0.000 2.437 109 R HA 0.218 4.592 4.340 0.057 0.000 0.257 109 R C 0.790 177.036 176.300 -0.090 0.000 0.927 109 R CA 0.450 56.408 56.100 -0.237 0.000 1.078 109 R CB 0.825 30.785 30.300 -0.566 0.000 1.161 109 R HN 0.250 nan 8.270 nan 0.000 0.529 110 G N 0.825 109.620 108.800 -0.008 0.000 2.136 110 G HA2 -0.320 3.674 3.960 0.057 0.000 0.242 110 G HA3 -0.320 3.674 3.960 0.057 0.000 0.242 110 G C -0.058 174.981 174.900 0.232 0.000 0.989 110 G CA -0.276 44.881 45.100 0.096 0.000 0.682 110 G HN 0.397 nan 8.290 nan 0.000 0.522 111 Y N 0.177 120.486 120.300 0.014 0.000 2.425 111 Y HA 0.205 4.790 4.550 0.057 0.000 0.331 111 Y C 1.623 177.507 175.900 -0.027 0.000 1.157 111 Y CA -0.479 57.632 58.100 0.018 0.000 1.372 111 Y CB 0.686 39.175 38.460 0.048 0.000 1.253 111 Y HN 0.105 nan 8.280 nan 0.000 0.536 112 Q N 1.436 121.247 119.800 0.018 0.000 2.282 112 Q HA 0.011 4.386 4.340 0.057 0.000 0.206 112 Q C 0.591 176.394 176.000 -0.329 0.000 0.878 112 Q CA 0.539 56.235 55.803 -0.178 0.000 0.944 112 Q CB 0.454 29.014 28.738 -0.297 0.000 1.100 112 Q HN 0.769 nan 8.270 nan 0.000 0.509 113 H N -0.622 118.472 119.070 0.040 0.000 2.594 113 H HA 0.221 4.812 4.556 0.057 0.000 0.279 113 H C 0.049 175.397 175.328 0.034 0.000 1.042 113 H CA -0.080 55.978 56.048 0.016 0.000 1.177 113 H CB 1.348 31.111 29.762 0.002 0.000 1.524 113 H HN 0.026 nan 8.280 nan 0.000 0.537 114 I N 1.680 122.328 120.570 0.129 0.000 2.493 114 I HA 0.353 4.558 4.170 0.057 0.000 0.298 114 I C 0.267 176.413 176.117 0.049 0.000 0.998 114 I CA -0.692 60.686 61.300 0.129 0.000 1.137 114 I CB 1.517 39.645 38.000 0.213 0.000 1.310 114 I HN -0.016 nan 8.210 nan 0.000 0.445 115 M N 5.350 124.971 119.600 0.034 0.000 2.622 115 M HA 0.573 5.088 4.480 0.057 0.000 0.276 115 M C -0.883 175.482 176.300 0.109 0.000 1.265 115 M CA -0.840 54.466 55.300 0.010 0.000 0.850 115 M CB 3.391 35.856 32.600 -0.223 0.000 1.720 115 M HN 0.357 nan 8.290 nan 0.000 0.465 116 R N -0.268 120.367 120.500 0.225 0.000 2.807 116 R HA 0.603 4.977 4.340 0.057 0.000 0.276 116 R C 0.081 176.576 176.300 0.324 0.000 0.979 116 R CA -0.648 55.587 56.100 0.224 0.000 0.928 116 R CB 1.945 32.347 30.300 0.170 0.000 1.191 116 R HN 0.881 nan 8.270 nan 0.000 0.471 117 T N -2.696 111.969 114.554 0.184 0.000 3.044 117 T HA 0.302 4.686 4.350 0.057 0.000 0.260 117 T C 0.545 175.180 174.700 -0.108 0.000 1.019 117 T CA -0.337 61.806 62.100 0.072 0.000 0.921 117 T CB 0.566 69.489 68.868 0.091 0.000 1.053 117 T HN 0.549 nan 8.240 nan 0.000 0.533 118 A N 1.028 123.827 122.820 -0.036 0.000 2.290 118 A HA 0.763 5.117 4.320 0.057 0.000 0.310 118 A C 0.748 178.280 177.584 -0.088 0.000 1.202 118 A CA -0.460 51.535 52.037 -0.070 0.000 0.837 118 A CB 0.298 19.343 19.000 0.074 0.000 1.139 118 A HN 0.478 nan 8.150 nan 0.000 0.509 119 G N 1.280 109.988 108.800 -0.152 0.000 2.432 119 G HA2 0.480 4.475 3.960 0.057 0.000 0.257 119 G HA3 0.480 4.475 3.960 0.057 0.000 0.257 119 G C -0.060 174.972 174.900 0.219 0.000 1.238 119 G CA -0.548 44.572 45.100 0.033 0.000 0.838 119 G HN 0.734 nan 8.290 nan 0.000 0.547 120 L N 1.203 122.525 121.223 0.166 0.000 2.439 120 L HA 0.080 4.454 4.340 0.057 0.000 0.269 120 L C 1.669 178.620 176.870 0.136 0.000 1.179 120 L CA -0.349 54.581 54.840 0.150 0.000 0.828 120 L CB 0.748 42.865 42.059 0.097 0.000 1.106 120 L HN 0.684 nan 8.230 nan 0.000 0.467 121 D N 0.309 120.802 120.400 0.155 0.000 2.158 121 D HA -0.209 4.466 4.640 0.057 0.000 0.197 121 D C 2.022 178.299 176.300 -0.039 0.000 0.995 121 D CA 1.746 55.817 54.000 0.119 0.000 0.846 121 D CB 0.263 41.193 40.800 0.218 0.000 0.941 121 D HN 0.642 nan 8.370 nan 0.000 0.456 122 S N -0.777 114.921 115.700 -0.004 0.000 2.474 122 S HA -0.169 4.335 4.470 0.057 0.000 0.235 122 S C 1.946 176.482 174.600 -0.107 0.000 0.997 122 S CA 1.051 59.219 58.200 -0.052 0.000 0.949 122 S CB -0.723 62.468 63.200 -0.014 0.000 0.766 122 S HN 0.323 nan 8.310 nan 0.000 0.517 123 S N 1.439 117.067 115.700 -0.121 0.000 2.469 123 S HA -0.162 4.343 4.470 0.057 0.000 0.238 123 S C 1.822 176.287 174.600 -0.224 0.000 0.998 123 S CA 0.867 58.994 58.200 -0.122 0.000 0.957 123 S CB -0.691 62.498 63.200 -0.017 0.000 0.764 123 S HN 0.680 nan 8.310 nan 0.000 0.514 124 Q N 0.873 120.462 119.800 -0.352 0.000 2.224 124 Q HA 0.018 4.392 4.340 0.057 0.000 0.203 124 Q C 2.321 178.217 176.000 -0.174 0.000 0.970 124 Q CA 1.070 56.678 55.803 -0.324 0.000 0.865 124 Q CB -0.619 27.923 28.738 -0.326 0.000 0.922 124 Q HN 0.780 nan 8.270 nan 0.000 0.445 125 G N 1.877 110.573 108.800 -0.174 0.000 2.484 125 G HA2 -0.199 3.796 3.960 0.057 0.000 0.215 125 G HA3 -0.199 3.796 3.960 0.057 0.000 0.215 125 G C -1.040 173.755 174.900 -0.175 0.000 1.219 125 G CA 0.475 45.458 45.100 -0.195 0.000 0.791 125 G HN 0.285 nan 8.290 nan 0.000 0.550 126 P HA -0.036 nan 4.420 nan 0.000 0.218 126 P C 1.999 179.247 177.300 -0.088 0.000 1.148 126 P CA 1.652 64.690 63.100 -0.103 0.000 0.822 126 P CB -0.189 31.464 31.700 -0.077 0.000 0.784 127 T N -0.691 113.810 114.554 -0.088 0.000 2.746 127 T HA -0.139 4.245 4.350 0.057 0.000 0.267 127 T C 1.881 176.572 174.700 -0.014 0.000 1.039 127 T CA 1.681 63.747 62.100 -0.057 0.000 1.142 127 T CB -0.908 67.919 68.868 -0.067 0.000 0.866 127 T HN 0.049 nan 8.240 nan 0.000 0.444 128 A N 1.560 124.362 122.820 -0.030 0.000 1.877 128 A HA 0.129 4.484 4.320 0.057 0.000 0.216 128 A C 2.678 180.258 177.584 -0.008 0.000 1.186 128 A CA 1.926 53.977 52.037 0.024 0.000 0.620 128 A CB -1.247 17.757 19.000 0.008 0.000 0.822 128 A HN 0.501 nan 8.150 nan 0.000 0.443 129 A N -0.129 122.629 122.820 -0.104 0.000 1.917 129 A HA -0.252 4.103 4.320 0.057 0.000 0.219 129 A C 2.121 179.659 177.584 -0.077 0.000 1.182 129 A CA 2.366 54.338 52.037 -0.109 0.000 0.633 129 A CB -0.519 18.405 19.000 -0.127 0.000 0.819 129 A HN 0.600 nan 8.150 nan 0.000 0.448 130 K N -1.916 118.455 120.400 -0.048 0.000 2.026 130 K HA -0.203 4.151 4.320 0.057 0.000 0.208 130 K C 1.938 178.520 176.600 -0.030 0.000 1.048 130 K CA 1.832 58.093 56.287 -0.043 0.000 0.929 130 K CB -0.419 32.061 32.500 -0.034 0.000 0.713 130 K HN 0.530 nan 8.250 nan 0.000 0.439 131 Y N 0.960 121.206 120.300 -0.090 0.000 2.200 131 Y HA -0.121 4.463 4.550 0.056 0.000 0.290 131 Y C 1.723 177.554 175.900 -0.116 0.000 1.137 131 Y CA 1.573 59.624 58.100 -0.081 0.000 1.163 131 Y CB 0.017 38.452 38.460 -0.042 0.000 0.988 131 Y HN 0.023 nan 8.280 nan 0.000 0.518 132 I N -0.288 120.256 120.570 -0.044 0.000 2.163 132 I HA -0.359 3.846 4.170 0.057 0.000 0.243 132 I C 2.163 178.098 176.117 -0.303 0.000 1.085 132 I CA 1.501 62.642 61.300 -0.265 0.000 1.347 132 I CB -0.431 37.353 38.000 -0.360 0.000 1.044 132 I HN 0.244 nan 8.210 nan 0.000 0.408 133 L N -0.087 121.003 121.223 -0.222 0.000 2.109 133 L HA -0.153 4.221 4.340 0.057 0.000 0.207 133 L C 2.364 179.117 176.870 -0.196 0.000 1.086 133 L CA 1.356 56.082 54.840 -0.190 0.000 0.760 133 L CB -0.459 41.516 42.059 -0.140 0.000 0.910 133 L HN 0.241 nan 8.230 nan 0.000 0.437 134 E N -1.150 118.916 120.200 -0.223 0.000 2.190 134 E HA -0.055 4.329 4.350 0.057 0.000 0.191 134 E C 1.665 178.098 176.600 -0.277 0.000 0.978 134 E CA 1.268 57.539 56.400 -0.216 0.000 0.839 134 E CB 0.299 29.887 29.700 -0.186 0.000 0.787 134 E HN 0.396 nan 8.360 nan 0.000 0.473 135 T N -0.281 114.012 114.554 -0.436 0.000 3.138 135 T HA 0.034 4.418 4.350 0.057 0.000 0.245 135 T C 2.045 176.522 174.700 -0.371 0.000 0.982 135 T CA 0.080 61.884 62.100 -0.493 0.000 1.134 135 T CB 0.048 68.354 68.868 -0.937 0.000 1.032 135 T HN -0.108 nan 8.240 nan 0.000 0.442 136 V N 1.672 121.347 119.914 -0.397 0.000 2.295 136 V HA -0.052 4.103 4.120 0.057 0.000 0.246 136 V C 0.716 176.697 176.094 -0.189 0.000 1.049 136 V CA 1.204 63.371 62.300 -0.220 0.000 1.024 136 V CB -0.854 30.840 31.823 -0.214 0.000 0.648 136 V HN 0.606 nan 8.190 nan 0.000 0.447 137 K N -0.269 119.994 120.400 -0.228 0.000 3.419 137 K HA -0.155 4.199 4.320 0.057 0.000 0.272 137 K C -2.184 174.333 176.600 -0.139 0.000 0.973 137 K CA 0.313 56.496 56.287 -0.172 0.000 0.749 137 K CB -1.686 30.735 32.500 -0.131 0.000 1.403 137 K HN 0.520 nan 8.250 nan 0.000 0.456 138 P HA 0.023 nan 4.420 nan 0.000 0.274 138 P C 0.295 177.556 177.300 -0.066 0.000 1.246 138 P CA -0.153 62.888 63.100 -0.100 0.000 0.795 138 P CB 0.740 32.359 31.700 -0.135 0.000 1.006 139 Q N 0.213 119.999 119.800 -0.023 0.000 2.324 139 Q HA 0.129 4.503 4.340 0.057 0.000 0.207 139 Q C 0.427 176.425 176.000 -0.003 0.000 0.928 139 Q CA 0.888 56.681 55.803 -0.016 0.000 0.890 139 Q CB 0.654 29.388 28.738 -0.006 0.000 1.001 139 Q HN 0.512 nan 8.270 nan 0.000 0.517 140 R N 0.366 120.874 120.500 0.014 0.000 2.502 140 R HA 0.531 4.906 4.340 0.057 0.000 0.298 140 R C -1.026 175.290 176.300 0.027 0.000 1.018 140 R CA -0.226 55.886 56.100 0.020 0.000 0.899 140 R CB 1.661 31.978 30.300 0.028 0.000 1.181 140 R HN -0.026 nan 8.270 nan 0.000 0.444 141 I N 1.938 122.520 120.570 0.020 0.000 2.412 141 I HA 0.598 4.803 4.170 0.057 0.000 0.296 141 I C -0.057 175.997 176.117 -0.104 0.000 0.987 141 I CA -0.599 60.731 61.300 0.050 0.000 1.180 141 I CB 2.058 40.118 38.000 0.100 0.000 1.340 141 I HN 0.600 nan 8.210 nan 0.000 0.455 142 A N 6.975 129.657 122.820 -0.230 0.000 2.374 142 A HA 0.890 5.244 4.320 0.057 0.000 0.317 142 A C -0.854 176.579 177.584 -0.252 0.000 1.094 142 A CA -0.523 51.196 52.037 -0.530 0.000 0.765 142 A CB 1.088 19.412 19.000 -1.126 0.000 1.268 142 A HN 0.637 nan 8.150 nan 0.000 0.438 143 I N 2.795 123.260 120.570 -0.175 0.000 2.436 143 I HA 0.399 4.604 4.170 0.057 0.000 0.289 143 I C -1.019 174.998 176.117 -0.166 0.000 1.010 143 I CA -0.432 60.868 61.300 -0.000 0.000 1.098 143 I CB 1.574 39.711 38.000 0.228 0.000 1.266 143 I HN 0.392 nan 8.210 nan 0.000 0.434 144 I N 5.615 126.134 120.570 -0.086 0.000 2.689 144 I HA 0.515 4.720 4.170 0.057 0.000 0.299 144 I C -0.532 175.509 176.117 -0.126 0.000 1.059 144 I CA -0.554 60.683 61.300 -0.106 0.000 1.055 144 I CB 1.730 39.806 38.000 0.127 0.000 1.243 144 I HN 0.700 nan 8.210 nan 0.000 0.425 145 H N 1.143 120.111 119.070 -0.170 0.000 2.990 145 H HA 0.520 5.110 4.556 0.056 0.000 0.343 145 H C -0.889 174.397 175.328 -0.071 0.000 1.270 145 H CA -0.854 55.015 56.048 -0.299 0.000 1.118 145 H CB 0.958 30.552 29.762 -0.279 0.000 1.861 145 H HN 0.435 nan 8.280 nan 0.000 0.544 146 D N -0.181 120.257 120.400 0.064 0.000 2.424 146 D HA 0.094 4.768 4.640 0.057 0.000 0.220 146 D C -0.169 176.256 176.300 0.209 0.000 1.150 146 D CA -0.393 53.699 54.000 0.153 0.000 0.831 146 D CB -0.127 40.790 40.800 0.194 0.000 0.981 146 D HN 0.739 nan 8.370 nan 0.000 0.500 147 K N -1.380 119.272 120.400 0.420 0.000 3.472 147 K HA -0.176 4.179 4.320 0.057 0.000 0.315 147 K C -0.133 176.554 176.600 0.144 0.000 1.320 147 K CA 0.910 57.369 56.287 0.287 0.000 0.962 147 K CB -1.304 31.320 32.500 0.207 0.000 1.251 147 K HN 0.292 nan 8.250 nan 0.000 0.443 148 Q N 0.663 120.542 119.800 0.132 0.000 2.205 148 Q HA 0.225 4.599 4.340 0.057 0.000 0.249 148 Q C 1.199 177.250 176.000 0.084 0.000 0.948 148 Q CA -0.173 55.705 55.803 0.125 0.000 0.895 148 Q CB 0.882 29.740 28.738 0.201 0.000 1.249 148 Q HN 0.165 nan 8.270 nan 0.000 0.458 149 Q N 0.231 120.092 119.800 0.102 0.000 2.077 149 Q HA -0.240 4.134 4.340 0.057 0.000 0.206 149 Q C 1.582 177.632 176.000 0.084 0.000 0.989 149 Q CA 1.951 57.800 55.803 0.078 0.000 0.853 149 Q CB -0.261 28.534 28.738 0.095 0.000 0.907 149 Q HN 0.605 nan 8.270 nan 0.000 0.418 150 Y N 0.429 120.727 120.300 -0.004 0.000 2.049 150 Y HA -0.213 4.372 4.550 0.059 0.000 0.277 150 Y C 2.238 178.061 175.900 -0.128 0.000 1.143 150 Y CA 2.032 60.102 58.100 -0.050 0.000 1.115 150 Y CB -0.899 37.533 38.460 -0.046 0.000 0.975 150 Y HN 0.068 nan 8.280 nan 0.000 0.487 151 G N -0.689 107.958 108.800 -0.255 0.000 2.402 151 G HA2 -0.283 3.711 3.960 0.057 0.000 0.216 151 G HA3 -0.283 3.711 3.960 0.057 0.000 0.216 151 G C 1.584 176.330 174.900 -0.256 0.000 1.162 151 G CA 0.851 45.705 45.100 -0.410 0.000 0.777 151 G HN 0.542 nan 8.290 nan 0.000 0.539 152 E N 0.206 120.288 120.200 -0.197 0.000 2.106 152 E HA -0.011 4.374 4.350 0.057 0.000 0.192 152 E C 2.623 179.112 176.600 -0.185 0.000 0.984 152 E CA 0.880 57.083 56.400 -0.328 0.000 0.806 152 E CB -0.445 29.005 29.700 -0.416 0.000 0.750 152 E HN 0.320 nan 8.360 nan 0.000 0.458 153 G N 1.215 109.930 108.800 -0.142 0.000 2.446 153 G HA2 -0.256 3.738 3.960 0.057 0.000 0.217 153 G HA3 -0.256 3.738 3.960 0.057 0.000 0.217 153 G C 1.548 176.375 174.900 -0.122 0.000 1.168 153 G CA 0.768 45.804 45.100 -0.107 0.000 0.771 153 G HN 0.203 nan 8.290 nan 0.000 0.551 154 L N 0.640 121.753 121.223 -0.184 0.000 2.056 154 L HA -0.008 4.366 4.340 0.057 0.000 0.207 154 L C 3.422 180.240 176.870 -0.086 0.000 1.078 154 L CA 0.973 55.714 54.840 -0.166 0.000 0.749 154 L CB -0.366 41.544 42.059 -0.249 0.000 0.901 154 L HN 0.305 nan 8.230 nan 0.000 0.433 155 A N 0.035 122.864 122.820 0.016 0.000 1.933 155 A HA -0.212 4.143 4.320 0.057 0.000 0.218 155 A C 2.374 180.071 177.584 0.188 0.000 1.175 155 A CA 1.509 53.637 52.037 0.152 0.000 0.628 155 A CB -0.464 18.654 19.000 0.196 0.000 0.814 155 A HN 0.328 nan 8.150 nan 0.000 0.444 156 R N -0.823 119.746 120.500 0.115 0.000 2.092 156 R HA -0.079 4.295 4.340 0.057 0.000 0.231 156 R C 2.621 178.883 176.300 -0.063 0.000 1.119 156 R CA 1.356 57.467 56.100 0.018 0.000 0.970 156 R CB -0.360 29.913 30.300 -0.046 0.000 0.864 156 R HN 0.566 nan 8.270 nan 0.000 0.440 157 S N 0.306 115.954 115.700 -0.086 0.000 2.368 157 S HA -0.088 4.416 4.470 0.057 0.000 0.224 157 S C 2.033 176.546 174.600 -0.145 0.000 1.029 157 S CA 1.096 59.228 58.200 -0.114 0.000 0.988 157 S CB -0.075 63.051 63.200 -0.124 0.000 0.838 157 S HN 0.097 nan 8.310 nan 0.000 0.462 158 V N 1.957 121.744 119.914 -0.210 0.000 2.295 158 V HA -0.200 3.954 4.120 0.057 0.000 0.246 158 V C 2.714 178.728 176.094 -0.133 0.000 1.049 158 V CA 2.334 64.472 62.300 -0.270 0.000 1.024 158 V CB -0.926 30.535 31.823 -0.605 0.000 0.648 158 V HN 0.610 nan 8.190 nan 0.000 0.447 159 Q N -0.264 119.503 119.800 -0.054 0.000 2.061 159 Q HA -0.278 4.096 4.340 0.057 0.000 0.204 159 Q C 2.004 177.956 176.000 -0.080 0.000 0.984 159 Q CA 2.240 58.025 55.803 -0.029 0.000 0.846 159 Q CB -0.163 28.550 28.738 -0.042 0.000 0.902 159 Q HN 0.637 nan 8.270 nan 0.000 0.421 160 D N -0.625 119.715 120.400 -0.099 0.000 2.117 160 D HA -0.129 4.545 4.640 0.057 0.000 0.197 160 D C 1.721 177.972 176.300 -0.082 0.000 0.987 160 D CA 1.439 55.383 54.000 -0.093 0.000 0.829 160 D CB -0.579 40.166 40.800 -0.091 0.000 0.961 160 D HN 0.499 nan 8.370 nan 0.000 0.460 161 G N 0.741 109.487 108.800 -0.090 0.000 2.418 161 G HA2 -0.183 3.811 3.960 0.057 0.000 0.217 161 G HA3 -0.183 3.811 3.960 0.057 0.000 0.217 161 G C 1.820 176.670 174.900 -0.082 0.000 1.158 161 G CA 0.287 45.335 45.100 -0.087 0.000 0.771 161 G HN 0.240 nan 8.290 nan 0.000 0.545 162 L N -0.186 120.987 121.223 -0.083 0.000 2.056 162 L HA -0.006 4.368 4.340 0.057 0.000 0.207 162 L C 2.975 179.808 176.870 -0.061 0.000 1.078 162 L CA 1.140 55.934 54.840 -0.076 0.000 0.749 162 L CB -0.327 41.692 42.059 -0.066 0.000 0.901 162 L HN 0.168 nan 8.230 nan 0.000 0.433 163 K N 0.185 120.551 120.400 -0.056 0.000 2.097 163 K HA -0.135 4.219 4.320 0.057 0.000 0.206 163 K C 2.182 178.753 176.600 -0.049 0.000 1.049 163 K CA 1.334 57.592 56.287 -0.049 0.000 0.933 163 K CB -0.219 32.249 32.500 -0.053 0.000 0.717 163 K HN 0.266 nan 8.250 nan 0.000 0.442 164 A N 1.179 123.966 122.820 -0.055 0.000 2.019 164 A HA -0.065 4.289 4.320 0.057 0.000 0.219 164 A C 2.052 179.607 177.584 -0.048 0.000 1.164 164 A CA 1.698 53.705 52.037 -0.050 0.000 0.644 164 A CB -0.335 18.634 19.000 -0.052 0.000 0.805 164 A HN 0.315 nan 8.150 nan 0.000 0.449 165 A N -1.207 121.580 122.820 -0.054 0.000 2.337 165 A HA 0.278 4.633 4.320 0.057 0.000 0.227 165 A C 0.823 178.376 177.584 -0.051 0.000 1.259 165 A CA 0.475 52.479 52.037 -0.056 0.000 0.870 165 A CB -0.868 18.091 19.000 -0.067 0.000 0.927 165 A HN 0.689 nan 8.150 nan 0.000 0.497 166 N N -1.955 116.719 118.700 -0.045 0.000 2.747 166 N HA -0.189 4.586 4.740 0.057 0.000 0.249 166 N C 0.254 175.740 175.510 -0.040 0.000 1.107 166 N CA 0.101 53.128 53.050 -0.038 0.000 0.707 166 N CB -0.979 37.487 38.487 -0.034 0.000 1.054 166 N HN 0.682 nan 8.380 nan 0.000 0.555 167 A N 0.813 123.605 122.820 -0.047 0.000 2.287 167 A HA 0.267 4.621 4.320 0.057 0.000 0.273 167 A C 0.509 178.075 177.584 -0.031 0.000 1.091 167 A CA -0.264 51.744 52.037 -0.050 0.000 0.817 167 A CB 0.382 19.340 19.000 -0.070 0.000 1.069 167 A HN 0.506 nan 8.150 nan 0.000 0.492 168 N N 1.254 119.939 118.700 -0.024 0.000 2.767 168 N HA 0.315 5.089 4.740 0.057 0.000 0.238 168 N C -1.097 174.417 175.510 0.007 0.000 1.083 168 N CA -0.386 52.661 53.050 -0.004 0.000 0.964 168 N CB 0.259 38.746 38.487 0.000 0.000 1.252 168 N HN 0.311 nan 8.380 nan 0.000 0.512 169 V N 4.308 124.230 119.914 0.014 0.000 2.387 169 V HA 0.012 4.167 4.120 0.057 0.000 0.260 169 V C 1.498 177.625 176.094 0.055 0.000 1.054 169 V CA -0.234 62.084 62.300 0.029 0.000 0.967 169 V CB 0.914 32.763 31.823 0.044 0.000 1.036 169 V HN 0.459 nan 8.190 nan 0.000 0.481 170 V N 5.457 125.400 119.914 0.048 0.000 2.379 170 V HA 0.022 4.176 4.120 0.057 0.000 0.245 170 V C 0.520 176.779 176.094 0.276 0.000 1.044 170 V CA 1.694 64.074 62.300 0.135 0.000 1.036 170 V CB -0.678 31.236 31.823 0.152 0.000 0.664 170 V HN 0.865 nan 8.190 nan 0.000 0.453 171 F N -2.828 117.183 119.950 0.102 0.000 2.713 171 F HA 0.682 5.220 4.527 0.018 0.000 0.311 171 F C -1.465 174.458 175.800 0.206 0.000 1.141 171 F CA -2.002 56.078 58.000 0.133 0.000 0.939 171 F CB 1.710 40.765 39.000 0.091 0.000 1.325 171 F HN -0.144 nan 8.300 nan 0.000 0.453 172 F N 1.883 122.008 119.950 0.291 0.000 2.557 172 F HA 0.675 5.230 4.527 0.046 0.000 0.316 172 F C -1.720 174.237 175.800 0.260 0.000 1.141 172 F CA -0.162 57.951 58.000 0.188 0.000 0.922 172 F CB 1.396 40.482 39.000 0.143 0.000 1.194 172 F HN 0.754 nan 8.300 nan 0.000 0.443 173 D N 2.844 123.135 120.400 -0.181 0.000 2.655 173 D HA 0.532 5.207 4.640 0.057 0.000 0.229 173 D C -0.963 175.035 176.300 -0.504 0.000 1.229 173 D CA -0.291 53.646 54.000 -0.104 0.000 0.807 173 D CB 2.467 43.344 40.800 0.128 0.000 1.514 173 D HN 0.822 nan 8.370 nan 0.000 0.444 174 G N 0.424 108.964 108.800 -0.433 0.000 2.389 174 G HA2 0.626 4.620 3.960 0.057 0.000 0.328 174 G HA3 0.626 4.620 3.960 0.057 0.000 0.328 174 G C -0.287 174.494 174.900 -0.199 0.000 1.133 174 G CA -0.490 44.236 45.100 -0.623 0.000 0.891 174 G HN 0.475 nan 8.290 nan 0.000 0.485 175 I N -1.810 118.694 120.570 -0.110 0.000 3.170 175 I HA 0.730 4.934 4.170 0.057 0.000 0.312 175 I C -0.018 176.113 176.117 0.024 0.000 1.085 175 I CA -1.102 60.200 61.300 0.004 0.000 0.999 175 I CB 1.767 39.845 38.000 0.131 0.000 1.233 175 I HN 0.248 nan 8.210 nan 0.000 0.467 176 T N 2.734 117.282 114.554 -0.010 0.000 2.744 176 T HA 0.686 5.070 4.350 0.057 0.000 0.291 176 T C 0.129 174.847 174.700 0.031 0.000 0.957 176 T CA -0.304 61.799 62.100 0.004 0.000 1.002 176 T CB 0.815 69.660 68.868 -0.038 0.000 0.919 176 T HN 0.894 nan 8.240 nan 0.000 0.468 177 A N 2.360 125.228 122.820 0.081 0.000 2.498 177 A HA 0.532 4.887 4.320 0.057 0.000 0.239 177 A C 1.576 179.186 177.584 0.043 0.000 1.068 177 A CA 0.408 52.507 52.037 0.103 0.000 0.766 177 A CB -0.643 18.436 19.000 0.132 0.000 1.003 177 A HN 1.529 nan 8.150 nan 0.000 0.497 178 G N 0.842 109.665 108.800 0.038 0.000 2.217 178 G HA2 -0.215 3.779 3.960 0.057 0.000 0.246 178 G HA3 -0.215 3.779 3.960 0.057 0.000 0.246 178 G C 0.221 175.104 174.900 -0.028 0.000 0.990 178 G CA 0.509 45.611 45.100 0.002 0.000 0.627 178 G HN 1.225 nan 8.290 nan 0.000 0.522 179 E N 1.154 121.312 120.200 -0.070 0.000 2.558 179 E HA 0.334 4.719 4.350 0.057 0.000 0.255 179 E C 1.406 177.902 176.600 -0.174 0.000 0.968 179 E CA 0.429 56.691 56.400 -0.231 0.000 0.939 179 E CB 0.466 29.846 29.700 -0.534 0.000 0.921 179 E HN 0.276 nan 8.360 nan 0.000 0.477 180 K N 2.963 123.270 120.400 -0.155 0.000 2.367 180 K HA 0.079 4.433 4.320 0.057 0.000 0.195 180 K C -0.280 176.286 176.600 -0.056 0.000 1.060 180 K CA 0.029 56.293 56.287 -0.040 0.000 1.022 180 K CB 0.426 32.914 32.500 -0.020 0.000 0.894 180 K HN 0.427 nan 8.250 nan 0.000 0.540 181 D N 0.185 120.459 120.400 -0.210 0.000 2.454 181 D HA 0.163 4.837 4.640 0.057 0.000 0.225 181 D C -0.559 175.566 176.300 -0.291 0.000 1.081 181 D CA -0.588 53.320 54.000 -0.153 0.000 0.864 181 D CB 0.057 40.784 40.800 -0.121 0.000 1.040 181 D HN -0.165 nan 8.370 nan 0.000 0.517 182 F N 1.523 121.444 119.950 -0.047 0.000 2.639 182 F HA 0.056 4.615 4.527 0.053 0.000 0.300 182 F C 2.371 178.155 175.800 -0.028 0.000 1.109 182 F CA -0.154 57.818 58.000 -0.047 0.000 1.335 182 F CB 0.111 39.066 39.000 -0.075 0.000 1.014 182 F HN 0.323 nan 8.300 nan 0.000 0.537 183 S N 0.155 115.902 115.700 0.078 0.000 2.370 183 S HA -0.266 4.238 4.470 0.057 0.000 0.226 183 S C 2.358 176.987 174.600 0.049 0.000 1.033 183 S CA 1.159 59.393 58.200 0.056 0.000 1.011 183 S CB -0.657 62.556 63.200 0.021 0.000 0.852 183 S HN 0.289 nan 8.310 nan 0.000 0.457 184 A N 1.704 124.538 122.820 0.025 0.000 1.897 184 A HA 0.175 4.530 4.320 0.057 0.000 0.215 184 A C 2.236 179.846 177.584 0.043 0.000 1.181 184 A CA 1.378 53.423 52.037 0.014 0.000 0.620 184 A CB -0.843 18.147 19.000 -0.017 0.000 0.821 184 A HN 0.523 nan 8.150 nan 0.000 0.443 185 L N -0.096 121.183 121.223 0.093 0.000 2.017 185 L HA -0.122 4.253 4.340 0.057 0.000 0.208 185 L C 2.046 179.011 176.870 0.158 0.000 1.073 185 L CA 1.757 56.687 54.840 0.151 0.000 0.745 185 L CB -0.455 41.764 42.059 0.266 0.000 0.894 185 L HN 0.302 nan 8.230 nan 0.000 0.432 186 I N 0.297 120.958 120.570 0.152 0.000 2.226 186 I HA -0.210 3.994 4.170 0.057 0.000 0.245 186 I C 2.702 178.878 176.117 0.098 0.000 1.100 186 I CA 1.400 62.777 61.300 0.128 0.000 1.374 186 I CB -2.002 36.060 38.000 0.104 0.000 1.057 186 I HN 0.376 nan 8.210 nan 0.000 0.413 187 A N 0.580 123.444 122.820 0.072 0.000 1.933 187 A HA -0.235 4.119 4.320 0.057 0.000 0.218 187 A C 2.556 180.168 177.584 0.047 0.000 1.175 187 A CA 1.713 53.779 52.037 0.049 0.000 0.628 187 A CB -0.648 18.370 19.000 0.030 0.000 0.814 187 A HN 0.374 nan 8.150 nan 0.000 0.444 188 R N -0.300 120.227 120.500 0.045 0.000 2.075 188 R HA -0.032 4.342 4.340 0.057 0.000 0.232 188 R C 1.936 178.305 176.300 0.115 0.000 1.126 188 R CA 1.371 57.483 56.100 0.020 0.000 0.963 188 R CB -0.403 29.849 30.300 -0.080 0.000 0.858 188 R HN 0.516 nan 8.270 nan 0.000 0.435 189 L N 0.781 122.115 121.223 0.185 0.000 2.042 189 L HA -0.204 4.171 4.340 0.057 0.000 0.210 189 L C 2.701 179.641 176.870 0.116 0.000 1.076 189 L CA 1.668 56.625 54.840 0.194 0.000 0.749 189 L CB -0.419 41.725 42.059 0.141 0.000 0.893 189 L HN 0.237 nan 8.230 nan 0.000 0.432 190 K N 0.429 120.881 120.400 0.088 0.000 2.025 190 K HA -0.161 4.193 4.320 0.057 0.000 0.207 190 K C 2.165 178.798 176.600 0.055 0.000 1.049 190 K CA 1.237 57.561 56.287 0.062 0.000 0.933 190 K CB 0.099 32.630 32.500 0.052 0.000 0.714 190 K HN 0.136 nan 8.250 nan 0.000 0.438 191 K N 0.262 120.694 120.400 0.053 0.000 2.148 191 K HA -0.091 4.263 4.320 0.057 0.000 0.204 191 K C 1.368 177.999 176.600 0.052 0.000 1.050 191 K CA 1.003 57.313 56.287 0.040 0.000 0.942 191 K CB 0.162 32.675 32.500 0.023 0.000 0.724 191 K HN 0.181 nan 8.250 nan 0.000 0.446 192 E N 0.506 120.756 120.200 0.083 0.000 2.465 192 E HA -0.041 4.343 4.350 0.057 0.000 0.191 192 E C -0.362 176.294 176.600 0.095 0.000 1.053 192 E CA -0.111 56.355 56.400 0.110 0.000 0.869 192 E CB -0.220 29.603 29.700 0.205 0.000 0.977 192 E HN 0.314 nan 8.360 nan 0.000 0.483 193 N N 1.456 120.198 118.700 0.070 0.000 2.705 193 N HA -0.167 4.607 4.740 0.057 0.000 0.255 193 N C -0.620 174.915 175.510 0.042 0.000 1.008 193 N CA -0.254 52.825 53.050 0.048 0.000 0.742 193 N CB -0.452 38.059 38.487 0.040 0.000 0.906 193 N HN 0.041 nan 8.380 nan 0.000 0.541 194 I N 2.209 122.802 120.570 0.039 0.000 2.396 194 I HA 0.012 4.216 4.170 0.057 0.000 0.289 194 I C 1.515 177.608 176.117 -0.040 0.000 1.056 194 I CA 0.152 61.450 61.300 -0.003 0.000 1.365 194 I CB 0.963 38.943 38.000 -0.033 0.000 1.407 194 I HN 0.345 nan 8.210 nan 0.000 0.509 195 D N 5.465 125.856 120.400 -0.014 0.000 2.360 195 D HA -0.026 4.648 4.640 0.057 0.000 0.210 195 D C 0.098 176.406 176.300 0.014 0.000 1.047 195 D CA 0.230 54.227 54.000 -0.004 0.000 0.854 195 D CB 0.534 41.352 40.800 0.031 0.000 0.936 195 D HN 0.310 nan 8.370 nan 0.000 0.514 196 F N 0.927 120.766 119.950 -0.184 0.000 2.596 196 F HA 0.440 4.996 4.527 0.050 0.000 0.311 196 F C -1.914 173.722 175.800 -0.273 0.000 1.116 196 F CA -0.875 56.998 58.000 -0.212 0.000 0.957 196 F CB 2.087 41.025 39.000 -0.104 0.000 1.250 196 F HN -0.312 nan 8.300 nan 0.000 0.444 197 V N 6.167 125.327 119.914 -1.256 0.000 2.588 197 V HA 0.316 4.471 4.120 0.057 0.000 0.304 197 V C -1.451 174.124 176.094 -0.866 0.000 1.042 197 V CA -0.872 60.918 62.300 -0.850 0.000 0.877 197 V CB 1.815 33.163 31.823 -0.792 0.000 0.996 197 V HN 0.692 nan 8.190 nan 0.000 0.425 198 Y N 4.932 125.007 120.300 -0.375 0.000 2.328 198 Y HA 0.544 5.126 4.550 0.054 0.000 0.337 198 Y C -0.963 174.934 175.900 -0.007 0.000 1.008 198 Y CA -0.638 57.406 58.100 -0.095 0.000 1.129 198 Y CB 1.172 39.702 38.460 0.117 0.000 1.185 198 Y HN 0.670 nan 8.280 nan 0.000 0.476 199 Y N 5.449 125.394 120.300 -0.593 0.000 2.356 199 Y HA 0.554 5.136 4.550 0.054 0.000 0.334 199 Y C 0.073 175.661 175.900 -0.519 0.000 0.958 199 Y CA -1.002 56.867 58.100 -0.385 0.000 1.196 199 Y CB 1.068 39.366 38.460 -0.270 0.000 1.137 199 Y HN 0.831 nan 8.280 nan 0.000 0.485 200 G N 3.562 111.883 108.800 -0.799 0.000 2.393 200 G HA2 0.525 4.519 3.960 0.057 0.000 0.311 200 G HA3 0.525 4.519 3.960 0.057 0.000 0.311 200 G C -0.095 174.201 174.900 -1.007 0.000 1.067 200 G CA 0.313 45.016 45.100 -0.662 0.000 1.000 200 G HN 1.108 nan 8.290 nan 0.000 0.422 201 G N 1.235 109.532 108.800 -0.837 0.000 2.360 201 G HA2 0.408 4.402 3.960 0.057 0.000 0.276 201 G HA3 0.408 4.402 3.960 0.057 0.000 0.276 201 G C -1.695 173.008 174.900 -0.329 0.000 1.256 201 G CA -0.819 43.891 45.100 -0.650 0.000 0.890 201 G HN 0.418 nan 8.290 nan 0.000 0.486 202 Y N -0.568 119.854 120.300 0.202 0.000 2.602 202 Y HA 0.478 5.063 4.550 0.059 0.000 0.330 202 Y C 1.579 177.492 175.900 0.022 0.000 1.114 202 Y CA -0.309 57.843 58.100 0.086 0.000 1.182 202 Y CB 0.879 39.285 38.460 -0.090 0.000 1.305 202 Y HN 0.729 nan 8.280 nan 0.000 0.502 203 Y N -1.097 119.320 120.300 0.195 0.000 2.256 203 Y HA -0.004 4.581 4.550 0.057 0.000 0.288 203 Y C -1.446 174.452 175.900 -0.003 0.000 1.155 203 Y CA 0.717 58.828 58.100 0.019 0.000 1.203 203 Y CB -2.241 36.193 38.460 -0.042 0.000 0.980 203 Y HN 0.355 nan 8.280 nan 0.000 0.530 204 P HA -0.102 nan 4.420 nan 0.000 0.216 204 P C 1.102 178.364 177.300 -0.064 0.000 1.153 204 P CA 2.064 65.081 63.100 -0.138 0.000 0.848 204 P CB 0.121 31.685 31.700 -0.225 0.000 0.787 205 E N -1.165 119.007 120.200 -0.048 0.000 2.072 205 E HA -0.154 4.230 4.350 0.057 0.000 0.191 205 E C 1.940 178.259 176.600 -0.469 0.000 0.985 205 E CA 1.064 57.407 56.400 -0.095 0.000 0.801 205 E CB -0.962 28.774 29.700 0.060 0.000 0.750 205 E HN 0.113 nan 8.360 nan 0.000 0.452 206 M N 0.164 119.514 119.600 -0.417 0.000 2.108 206 M HA -0.033 4.481 4.480 0.057 0.000 0.261 206 M C 2.005 178.023 176.300 -0.470 0.000 1.066 206 M CA 2.163 57.140 55.300 -0.538 0.000 1.107 206 M CB -0.779 31.659 32.600 -0.270 0.000 1.356 206 M HN 0.130 nan 8.290 nan 0.000 0.406 207 G N -0.600 108.036 108.800 -0.274 0.000 2.418 207 G HA2 -0.202 3.793 3.960 0.057 0.000 0.217 207 G HA3 -0.202 3.793 3.960 0.057 0.000 0.217 207 G C 1.429 176.182 174.900 -0.245 0.000 1.158 207 G CA 0.640 45.612 45.100 -0.213 0.000 0.771 207 G HN 0.512 nan 8.290 nan 0.000 0.545 208 Q N -0.333 119.330 119.800 -0.229 0.000 2.084 208 Q HA -0.047 4.327 4.340 0.057 0.000 0.202 208 Q C 2.462 178.227 176.000 -0.391 0.000 0.978 208 Q CA 1.236 56.940 55.803 -0.165 0.000 0.844 208 Q CB -0.455 28.338 28.738 0.092 0.000 0.898 208 Q HN 0.587 nan 8.270 nan 0.000 0.426 209 M N 0.192 119.285 119.600 -0.844 0.000 2.086 209 M HA -0.168 4.346 4.480 0.057 0.000 0.261 209 M C 2.027 177.909 176.300 -0.698 0.000 1.067 209 M CA 1.301 55.996 55.300 -1.008 0.000 1.116 209 M CB -0.026 31.827 32.600 -1.246 0.000 1.348 209 M HN 0.137 nan 8.290 nan 0.000 0.407 210 L N -0.592 120.199 121.223 -0.719 0.000 2.046 210 L HA -0.237 4.137 4.340 0.057 0.000 0.208 210 L C 2.724 179.393 176.870 -0.335 0.000 1.077 210 L CA 1.507 55.966 54.840 -0.635 0.000 0.747 210 L CB -0.770 40.977 42.059 -0.519 0.000 0.896 210 L HN 0.380 nan 8.230 nan 0.000 0.432 211 R N 0.105 120.459 120.500 -0.244 0.000 2.083 211 R HA -0.222 4.153 4.340 0.057 0.000 0.237 211 R C 2.295 178.536 176.300 -0.097 0.000 1.137 211 R CA 1.865 57.887 56.100 -0.130 0.000 0.951 211 R CB -0.113 30.134 30.300 -0.089 0.000 0.851 211 R HN 0.446 nan 8.270 nan 0.000 0.434 212 Q N -0.550 119.185 119.800 -0.107 0.000 2.123 212 Q HA -0.047 4.327 4.340 0.057 0.000 0.199 212 Q C 2.144 178.124 176.000 -0.034 0.000 0.966 212 Q CA 1.353 57.131 55.803 -0.042 0.000 0.845 212 Q CB -0.048 28.697 28.738 0.012 0.000 0.907 212 Q HN 0.424 nan 8.270 nan 0.000 0.439 213 A N 1.344 124.118 122.820 -0.077 0.000 1.883 213 A HA -0.195 4.159 4.320 0.057 0.000 0.217 213 A C 2.010 179.606 177.584 0.020 0.000 1.186 213 A CA 1.276 53.316 52.037 0.006 0.000 0.624 213 A CB -0.291 18.735 19.000 0.044 0.000 0.822 213 A HN 0.118 nan 8.150 nan 0.000 0.444 214 R N 0.434 120.923 120.500 -0.019 0.000 2.148 214 R HA -0.064 4.310 4.340 0.057 0.000 0.223 214 R C 2.469 178.774 176.300 0.007 0.000 1.088 214 R CA 1.424 57.526 56.100 0.004 0.000 0.985 214 R CB -1.270 29.024 30.300 -0.010 0.000 0.880 214 R HN 0.748 nan 8.270 nan 0.000 0.451 215 S N 0.048 115.747 115.700 -0.002 0.000 2.419 215 S HA -0.064 4.441 4.470 0.057 0.000 0.233 215 S C 1.678 176.287 174.600 0.015 0.000 1.016 215 S CA 1.061 59.264 58.200 0.005 0.000 0.974 215 S CB -0.145 63.057 63.200 0.002 0.000 0.786 215 S HN 0.060 nan 8.310 nan 0.000 0.492 216 V N 1.024 120.951 119.914 0.022 0.000 3.444 216 V HA 0.474 4.628 4.120 0.057 0.000 0.308 216 V C 1.563 177.676 176.094 0.032 0.000 1.371 216 V CA 0.207 62.524 62.300 0.028 0.000 1.141 216 V CB -0.776 31.067 31.823 0.033 0.000 1.037 216 V HN 0.731 nan 8.190 nan 0.000 0.433 217 G N 0.853 109.672 108.800 0.033 0.000 2.147 217 G HA2 -0.250 3.744 3.960 0.057 0.000 0.244 217 G HA3 -0.250 3.744 3.960 0.057 0.000 0.244 217 G C 0.133 175.061 174.900 0.046 0.000 1.005 217 G CA 0.088 45.210 45.100 0.036 0.000 0.713 217 G HN 0.449 nan 8.290 nan 0.000 0.515 218 L N -0.337 120.922 121.223 0.060 0.000 2.485 218 L HA 0.209 4.583 4.340 0.057 0.000 0.275 218 L C 1.449 178.366 176.870 0.077 0.000 1.207 218 L CA -0.064 54.820 54.840 0.073 0.000 0.855 218 L CB 0.621 42.747 42.059 0.112 0.000 1.114 218 L HN -0.023 nan 8.230 nan 0.000 0.485 219 K N 1.195 121.628 120.400 0.056 0.000 2.374 219 K HA 0.121 4.476 4.320 0.057 0.000 0.196 219 K C 0.299 176.925 176.600 0.044 0.000 1.023 219 K CA 0.016 56.336 56.287 0.055 0.000 1.103 219 K CB 0.018 32.542 32.500 0.041 0.000 0.848 219 K HN 0.563 nan 8.250 nan 0.000 0.528 220 T N 2.631 117.190 114.554 0.008 0.000 2.905 220 T HA -0.083 4.301 4.350 0.057 0.000 0.299 220 T C 0.416 175.032 174.700 -0.140 0.000 1.024 220 T CA 0.388 62.398 62.100 -0.150 0.000 1.151 220 T CB 0.435 69.088 68.868 -0.359 0.000 0.987 220 T HN 0.061 nan 8.240 nan 0.000 0.535 221 Q N 2.420 122.131 119.800 -0.149 0.000 2.288 221 Q HA 0.420 4.795 4.340 0.057 0.000 0.258 221 Q C -1.380 174.364 176.000 -0.426 0.000 0.957 221 Q CA 0.023 55.788 55.803 -0.064 0.000 0.919 221 Q CB 0.149 28.985 28.738 0.164 0.000 1.185 221 Q HN 0.539 nan 8.270 nan 0.000 0.408 222 F N 3.233 123.058 119.950 -0.209 0.000 2.470 222 F HA 0.610 5.174 4.527 0.062 0.000 0.329 222 F C 0.220 175.877 175.800 -0.238 0.000 1.072 222 F CA -0.798 57.002 58.000 -0.334 0.000 0.989 222 F CB 1.645 40.491 39.000 -0.256 0.000 1.193 222 F HN 0.502 nan 8.300 nan 0.000 0.481 223 M N 1.287 120.821 119.600 -0.110 0.000 2.470 223 M HA 0.751 5.265 4.480 0.057 0.000 0.285 223 M C -1.154 175.003 176.300 -0.238 0.000 1.213 223 M CA -0.187 55.107 55.300 -0.011 0.000 0.901 223 M CB 2.482 35.243 32.600 0.269 0.000 1.718 223 M HN 0.723 nan 8.290 nan 0.000 0.469 224 G N 2.268 110.940 108.800 -0.215 0.000 2.687 224 G HA2 0.778 4.772 3.960 0.057 0.000 0.291 224 G HA3 0.778 4.772 3.960 0.057 0.000 0.291 224 G C -3.503 171.319 174.900 -0.130 0.000 1.420 224 G CA -0.958 43.877 45.100 -0.442 0.000 0.796 224 G HN 0.435 nan 8.290 nan 0.000 0.485 225 P HA 0.229 nan 4.420 nan 0.000 0.293 225 P C 0.425 177.822 177.300 0.161 0.000 1.304 225 P CA -0.223 62.930 63.100 0.090 0.000 0.767 225 P CB 1.892 33.601 31.700 0.016 0.000 1.247 226 E N -0.024 120.338 120.200 0.269 0.000 2.160 226 E HA -0.156 4.229 4.350 0.057 0.000 0.195 226 E C 2.010 178.745 176.600 0.226 0.000 0.991 226 E CA 1.534 58.090 56.400 0.260 0.000 0.810 226 E CB -1.036 28.868 29.700 0.341 0.000 0.742 226 E HN 0.653 nan 8.360 nan 0.000 0.466 227 G N 0.459 109.453 108.800 0.323 0.000 2.535 227 G HA2 -0.211 3.784 3.960 0.057 0.000 0.218 227 G HA3 -0.211 3.784 3.960 0.057 0.000 0.218 227 G C 1.469 176.544 174.900 0.292 0.000 1.122 227 G CA 0.989 46.279 45.100 0.318 0.000 0.769 227 G HN 0.351 nan 8.290 nan 0.000 0.549 228 V N -2.156 117.844 119.914 0.143 0.000 3.506 228 V HA 0.444 4.599 4.120 0.057 0.000 0.263 228 V C 1.355 177.318 176.094 -0.218 0.000 1.203 228 V CA 0.403 62.724 62.300 0.034 0.000 1.133 228 V CB -0.152 31.646 31.823 -0.041 0.000 0.802 228 V HN 0.177 nan 8.190 nan 0.000 0.459 229 G N 2.480 111.134 108.800 -0.242 0.000 2.639 229 G HA2 0.385 4.379 3.960 0.057 0.000 0.312 229 G HA3 0.385 4.379 3.960 0.057 0.000 0.312 229 G C -0.441 174.326 174.900 -0.221 0.000 0.911 229 G CA -0.244 44.522 45.100 -0.556 0.000 1.410 229 G HN 0.416 nan 8.290 nan 0.000 0.469 230 N N 1.287 119.802 118.700 -0.308 0.000 2.277 230 N HA 0.364 5.138 4.740 0.057 0.000 0.286 230 N C 0.873 176.391 175.510 0.014 0.000 1.140 230 N CA -0.237 52.703 53.050 -0.183 0.000 0.799 230 N CB 2.229 40.301 38.487 -0.691 0.000 1.596 230 N HN 0.172 nan 8.380 nan 0.000 0.473 231 A N 1.258 124.101 122.820 0.038 0.000 2.121 231 A HA -0.079 4.275 4.320 0.057 0.000 0.218 231 A C 1.625 179.224 177.584 0.025 0.000 1.154 231 A CA 1.743 53.841 52.037 0.100 0.000 0.679 231 A CB -0.392 18.631 19.000 0.038 0.000 0.795 231 A HN 0.685 nan 8.150 nan 0.000 0.458 232 S N -1.059 114.575 115.700 -0.110 0.000 2.575 232 S HA 0.119 4.623 4.470 0.057 0.000 0.215 232 S C 1.500 176.073 174.600 -0.046 0.000 0.966 232 S CA 0.487 58.636 58.200 -0.085 0.000 0.911 232 S CB -0.314 62.822 63.200 -0.106 0.000 0.780 232 S HN 0.393 nan 8.310 nan 0.000 0.514 233 L N 2.444 123.626 121.223 -0.070 0.000 1.973 233 L HA 0.088 4.463 4.340 0.057 0.000 0.208 233 L C 2.293 179.173 176.870 0.016 0.000 1.073 233 L CA 2.083 56.901 54.840 -0.035 0.000 0.746 233 L CB -1.179 40.759 42.059 -0.202 0.000 0.891 233 L HN 0.276 nan 8.230 nan 0.000 0.433 234 S N -0.032 115.735 115.700 0.112 0.000 2.465 234 S HA -0.169 4.335 4.470 0.057 0.000 0.241 234 S C 1.716 176.361 174.600 0.075 0.000 1.000 234 S CA 1.232 59.515 58.200 0.138 0.000 0.964 234 S CB -0.742 62.607 63.200 0.247 0.000 0.763 234 S HN 0.552 nan 8.310 nan 0.000 0.512 235 N N 1.322 120.056 118.700 0.057 0.000 2.142 235 N HA 0.084 4.859 4.740 0.057 0.000 0.186 235 N C 1.433 176.961 175.510 0.029 0.000 1.023 235 N CA 1.054 54.127 53.050 0.038 0.000 0.852 235 N CB -0.144 38.362 38.487 0.031 0.000 0.998 235 N HN 0.367 nan 8.380 nan 0.000 0.424 236 I N -0.540 120.048 120.570 0.029 0.000 2.406 236 I HA -0.065 4.139 4.170 0.057 0.000 0.249 236 I C 1.884 177.996 176.117 -0.009 0.000 1.122 236 I CA 0.921 62.232 61.300 0.018 0.000 1.431 236 I CB -0.039 37.978 38.000 0.029 0.000 1.087 236 I HN 0.129 nan 8.210 nan 0.000 0.424 237 A N 0.036 122.844 122.820 -0.019 0.000 2.115 237 A HA 0.430 4.784 4.320 0.057 0.000 0.211 237 A C 1.665 179.237 177.584 -0.019 0.000 1.169 237 A CA 0.713 52.721 52.037 -0.048 0.000 0.787 237 A CB -0.599 18.346 19.000 -0.091 0.000 0.858 237 A HN 0.448 nan 8.150 nan 0.000 0.474 238 G N 0.284 109.091 108.800 0.011 0.000 2.596 238 G HA2 -0.396 3.598 3.960 0.057 0.000 0.295 238 G HA3 -0.396 3.598 3.960 0.057 0.000 0.295 238 G C 0.475 175.398 174.900 0.039 0.000 1.240 238 G CA 0.560 45.676 45.100 0.026 0.000 0.985 238 G HN 0.247 nan 8.290 nan 0.000 0.555 239 D N 0.992 121.411 120.400 0.033 0.000 2.265 239 D HA 0.117 4.791 4.640 0.057 0.000 0.208 239 D C 2.634 178.959 176.300 0.041 0.000 0.977 239 D CA 1.735 55.761 54.000 0.044 0.000 0.871 239 D CB -0.655 40.165 40.800 0.033 0.000 0.925 239 D HN 0.826 nan 8.370 nan 0.000 0.485 240 A N 0.512 123.338 122.820 0.010 0.000 2.121 240 A HA 0.046 4.400 4.320 0.057 0.000 0.218 240 A C 2.187 179.756 177.584 -0.026 0.000 1.154 240 A CA 1.427 53.451 52.037 -0.021 0.000 0.679 240 A CB -0.275 18.680 19.000 -0.075 0.000 0.795 240 A HN 0.209 nan 8.150 nan 0.000 0.458 241 A N -0.391 122.439 122.820 0.017 0.000 2.167 241 A HA 0.147 4.501 4.320 0.057 0.000 0.214 241 A C 0.973 178.651 177.584 0.156 0.000 1.151 241 A CA 0.652 52.719 52.037 0.050 0.000 0.735 241 A CB -0.248 18.822 19.000 0.116 0.000 0.802 241 A HN 0.457 nan 8.150 nan 0.000 0.467 242 E N -0.239 120.050 120.200 0.149 0.000 2.480 242 E HA 0.336 4.720 4.350 0.057 0.000 0.258 242 E C 1.210 177.904 176.600 0.155 0.000 0.984 242 E CA 1.094 57.600 56.400 0.177 0.000 0.930 242 E CB -0.196 29.592 29.700 0.147 0.000 0.936 242 E HN 0.766 nan 8.360 nan 0.000 0.466 243 G N 3.938 112.836 108.800 0.164 0.000 2.199 243 G HA2 -0.348 3.646 3.960 0.057 0.000 0.254 243 G HA3 -0.348 3.646 3.960 0.057 0.000 0.254 243 G C 0.472 175.459 174.900 0.144 0.000 0.982 243 G CA 0.202 45.390 45.100 0.147 0.000 0.632 243 G HN 0.622 nan 8.290 nan 0.000 0.529 244 M N 1.332 121.018 119.600 0.142 0.000 2.251 244 M HA 0.465 4.979 4.480 0.057 0.000 0.343 244 M C 0.271 176.653 176.300 0.136 0.000 1.245 244 M CA 0.372 55.740 55.300 0.114 0.000 1.061 244 M CB 0.205 32.813 32.600 0.012 0.000 1.723 244 M HN 0.207 nan 8.290 nan 0.000 0.449 245 L N 5.274 126.572 121.223 0.125 0.000 2.325 245 L HA 0.710 5.084 4.340 0.057 0.000 0.279 245 L C -0.572 176.358 176.870 0.100 0.000 1.054 245 L CA -0.706 54.205 54.840 0.119 0.000 0.804 245 L CB 1.680 43.823 42.059 0.139 0.000 1.200 245 L HN 0.561 nan 8.230 nan 0.000 0.436 246 V N 1.459 121.454 119.914 0.134 0.000 2.851 246 V HA 0.476 4.630 4.120 0.057 0.000 0.307 246 V C -0.317 175.915 176.094 0.230 0.000 1.129 246 V CA -0.368 62.023 62.300 0.152 0.000 0.932 246 V CB 2.716 34.622 31.823 0.138 0.000 1.024 246 V HN 0.859 nan 8.190 nan 0.000 0.426 247 T N 5.525 120.215 114.554 0.227 0.000 2.817 247 T HA 0.762 5.146 4.350 0.057 0.000 0.293 247 T C -0.361 174.609 174.700 0.450 0.000 0.964 247 T CA -0.485 61.804 62.100 0.315 0.000 1.085 247 T CB 0.859 69.871 68.868 0.241 0.000 0.921 247 T HN 0.685 nan 8.240 nan 0.000 0.502 248 M N 2.293 122.210 119.600 0.529 0.000 2.622 248 M HA 0.421 4.935 4.480 0.057 0.000 0.276 248 M C -2.878 173.462 176.300 0.067 0.000 1.265 248 M CA -2.497 52.979 55.300 0.294 0.000 0.850 248 M CB 2.558 35.140 32.600 -0.030 0.000 1.720 248 M HN 0.277 nan 8.290 nan 0.000 0.465 249 P HA 0.067 nan 4.420 nan 0.000 0.266 249 P C -1.042 176.094 177.300 -0.273 0.000 1.195 249 P CA 0.132 62.871 63.100 -0.602 0.000 0.768 249 P CB 0.320 31.643 31.700 -0.629 0.000 0.838 250 K N 2.533 122.705 120.400 -0.380 0.000 2.414 250 K HA 0.061 4.416 4.320 0.057 0.000 0.272 250 K C 0.378 176.517 176.600 -0.768 0.000 0.993 250 K CA 0.173 56.199 56.287 -0.434 0.000 0.964 250 K CB 0.245 32.477 32.500 -0.447 0.000 0.925 250 K HN 0.302 nan 8.250 nan 0.000 0.487 251 R N 2.951 123.218 120.500 -0.388 0.000 2.608 251 R HA 0.042 4.416 4.340 0.057 0.000 0.277 251 R C 0.151 176.173 176.300 -0.464 0.000 1.341 251 R CA -0.088 55.787 56.100 -0.376 0.000 1.199 251 R CB -0.081 30.133 30.300 -0.143 0.000 1.156 251 R HN 0.599 nan 8.270 nan 0.000 0.558 252 Y N 0.618 120.656 120.300 -0.438 0.000 2.352 252 Y HA -0.202 4.382 4.550 0.057 0.000 0.292 252 Y C 1.904 177.155 175.900 -1.082 0.000 1.136 252 Y CA 0.927 58.570 58.100 -0.762 0.000 1.227 252 Y CB -0.127 37.750 38.460 -0.971 0.000 0.991 252 Y HN 0.541 nan 8.280 nan 0.000 0.545 253 D N -0.131 119.811 120.400 -0.763 0.000 2.378 253 D HA -0.135 4.539 4.640 0.057 0.000 0.227 253 D C 1.147 177.306 176.300 -0.235 0.000 1.012 253 D CA 0.647 54.375 54.000 -0.453 0.000 0.905 253 D CB -0.287 40.549 40.800 0.059 0.000 0.895 253 D HN 0.442 nan 8.370 nan 0.000 0.532 254 Q N -0.158 119.501 119.800 -0.235 0.000 2.352 254 Q HA 0.015 4.390 4.340 0.057 0.000 0.212 254 Q C 0.058 175.975 176.000 -0.138 0.000 0.888 254 Q CA -0.274 55.446 55.803 -0.139 0.000 0.934 254 Q CB 0.566 29.242 28.738 -0.103 0.000 1.093 254 Q HN 0.140 nan 8.270 nan 0.000 0.523 255 D N 1.440 121.726 120.400 -0.190 0.000 2.434 255 D HA -0.014 4.660 4.640 0.057 0.000 0.252 255 D C -1.798 174.434 176.300 -0.112 0.000 1.185 255 D CA -1.697 52.216 54.000 -0.146 0.000 0.886 255 D CB 1.345 42.045 40.800 -0.167 0.000 1.148 255 D HN -0.066 nan 8.370 nan 0.000 0.483 256 P HA -0.119 nan 4.420 nan 0.000 0.217 256 P C 0.856 178.135 177.300 -0.036 0.000 1.148 256 P CA 1.364 64.437 63.100 -0.045 0.000 0.828 256 P CB 0.114 31.794 31.700 -0.033 0.000 0.783 257 A N -0.773 122.022 122.820 -0.042 0.000 2.121 257 A HA -0.130 4.224 4.320 0.057 0.000 0.218 257 A C 1.795 179.365 177.584 -0.023 0.000 1.154 257 A CA 1.343 53.365 52.037 -0.025 0.000 0.679 257 A CB -0.970 18.017 19.000 -0.023 0.000 0.795 257 A HN 0.135 nan 8.150 nan 0.000 0.458 258 N N -0.554 118.112 118.700 -0.056 0.000 2.280 258 N HA 0.015 4.789 4.740 0.057 0.000 0.192 258 N C 1.157 176.700 175.510 0.055 0.000 1.109 258 N CA 0.139 53.169 53.050 -0.033 0.000 0.855 258 N CB 0.172 38.503 38.487 -0.261 0.000 0.974 258 N HN 0.324 nan 8.380 nan 0.000 0.482 259 Q N 0.176 119.992 119.800 0.027 0.000 2.226 259 Q HA 0.049 4.423 4.340 0.057 0.000 0.204 259 Q C 1.924 177.968 176.000 0.073 0.000 0.975 259 Q CA 0.893 56.726 55.803 0.051 0.000 0.866 259 Q CB -0.697 28.055 28.738 0.024 0.000 0.915 259 Q HN 0.383 nan 8.270 nan 0.000 0.440 260 G N 0.592 109.432 108.800 0.067 0.000 2.418 260 G HA2 -0.197 3.797 3.960 0.057 0.000 0.217 260 G HA3 -0.197 3.797 3.960 0.057 0.000 0.217 260 G C 1.545 176.498 174.900 0.088 0.000 1.158 260 G CA 0.558 45.699 45.100 0.069 0.000 0.771 260 G HN 0.347 nan 8.290 nan 0.000 0.545 261 I N 0.267 120.905 120.570 0.112 0.000 2.286 261 I HA -0.101 4.103 4.170 0.057 0.000 0.245 261 I C 2.734 178.932 176.117 0.135 0.000 1.104 261 I CA 0.263 61.629 61.300 0.109 0.000 1.397 261 I CB -0.226 37.813 38.000 0.065 0.000 1.072 261 I HN -0.005 nan 8.210 nan 0.000 0.417 262 V N 1.036 121.092 119.914 0.237 0.000 2.380 262 V HA -0.317 3.837 4.120 0.057 0.000 0.251 262 V C 1.999 178.162 176.094 0.115 0.000 1.063 262 V CA 2.026 64.454 62.300 0.214 0.000 1.055 262 V CB -0.696 31.250 31.823 0.206 0.000 0.657 262 V HN 0.428 nan 8.190 nan 0.000 0.455 263 D N 0.197 120.651 120.400 0.090 0.000 2.123 263 D HA -0.046 4.628 4.640 0.057 0.000 0.200 263 D C 2.253 178.585 176.300 0.054 0.000 0.976 263 D CA 1.497 55.535 54.000 0.063 0.000 0.831 263 D CB -0.324 40.508 40.800 0.054 0.000 0.974 263 D HN 0.443 nan 8.370 nan 0.000 0.469 264 A N 0.835 123.689 122.820 0.057 0.000 1.902 264 A HA -0.121 4.233 4.320 0.057 0.000 0.217 264 A C 2.376 179.983 177.584 0.038 0.000 1.181 264 A CA 0.927 52.993 52.037 0.048 0.000 0.623 264 A CB -0.773 18.261 19.000 0.056 0.000 0.818 264 A HN 0.172 nan 8.150 nan 0.000 0.443 265 L N -0.685 120.559 121.223 0.036 0.000 1.994 265 L HA -0.204 4.170 4.340 0.057 0.000 0.208 265 L C 2.641 179.531 176.870 0.034 0.000 1.071 265 L CA 1.827 56.680 54.840 0.023 0.000 0.745 265 L CB -0.470 41.590 42.059 0.001 0.000 0.892 265 L HN 0.315 nan 8.230 nan 0.000 0.431 266 K N -0.010 120.417 120.400 0.046 0.000 2.063 266 K HA -0.176 4.179 4.320 0.057 0.000 0.208 266 K C 2.200 178.821 176.600 0.035 0.000 1.048 266 K CA 1.395 57.708 56.287 0.043 0.000 0.928 266 K CB -0.310 32.219 32.500 0.049 0.000 0.713 266 K HN 0.307 nan 8.250 nan 0.000 0.442 267 A N 1.824 124.664 122.820 0.033 0.000 1.978 267 A HA -0.183 4.172 4.320 0.057 0.000 0.220 267 A C 1.266 178.865 177.584 0.024 0.000 1.170 267 A CA 1.815 53.869 52.037 0.028 0.000 0.636 267 A CB -0.228 18.788 19.000 0.028 0.000 0.810 267 A HN 0.208 nan 8.150 nan 0.000 0.448 268 D N -0.988 119.427 120.400 0.025 0.000 2.325 268 D HA 0.178 4.852 4.640 0.057 0.000 0.225 268 D C -0.059 176.255 176.300 0.022 0.000 1.096 268 D CA 0.197 54.210 54.000 0.021 0.000 0.844 268 D CB 0.101 40.913 40.800 0.020 0.000 0.925 268 D HN 0.340 nan 8.370 nan 0.000 0.513 269 K N 0.151 120.566 120.400 0.025 0.000 3.117 269 K HA -0.207 4.147 4.320 0.057 0.000 0.269 269 K C -0.561 176.059 176.600 0.032 0.000 1.098 269 K CA 0.655 56.959 56.287 0.028 0.000 0.785 269 K CB -1.248 31.267 32.500 0.024 0.000 1.242 269 K HN 0.204 nan 8.250 nan 0.000 0.491 270 K N 0.616 121.036 120.400 0.033 0.000 2.221 270 K HA 0.206 4.561 4.320 0.057 0.000 0.258 270 K C -0.560 176.066 176.600 0.042 0.000 0.944 270 K CA -1.118 55.191 56.287 0.036 0.000 0.823 270 K CB 1.364 33.880 32.500 0.026 0.000 1.113 270 K HN 0.014 nan 8.250 nan 0.000 0.431 271 D N 4.070 124.501 120.400 0.052 0.000 2.382 271 D HA 0.025 4.699 4.640 0.057 0.000 0.259 271 D C -1.470 174.872 176.300 0.069 0.000 1.224 271 D CA -1.712 52.328 54.000 0.066 0.000 0.894 271 D CB 1.040 41.886 40.800 0.076 0.000 1.127 271 D HN 0.281 nan 8.370 nan 0.000 0.487 272 P HA -0.000 nan 4.420 nan 0.000 0.255 272 P C 0.764 178.262 177.300 0.330 0.000 1.248 272 P CA 0.129 63.329 63.100 0.166 0.000 0.807 272 P CB 0.199 32.044 31.700 0.242 0.000 1.150 273 S N -1.222 114.611 115.700 0.222 0.000 2.496 273 S HA 0.112 4.616 4.470 0.057 0.000 0.224 273 S C 1.390 176.122 174.600 0.220 0.000 0.996 273 S CA 0.035 58.366 58.200 0.218 0.000 0.927 273 S CB -1.082 62.184 63.200 0.110 0.000 0.774 273 S HN 0.183 nan 8.310 nan 0.000 0.524 274 G N 2.935 111.837 108.800 0.171 0.000 2.361 274 G HA2 0.429 4.423 3.960 0.057 0.000 0.260 274 G HA3 0.429 4.423 3.960 0.057 0.000 0.260 274 G C -1.508 173.447 174.900 0.090 0.000 1.261 274 G CA -1.257 43.893 45.100 0.082 0.000 0.897 274 G HN 0.162 nan 8.290 nan 0.000 0.499 275 P HA -0.148 nan 4.420 nan 0.000 0.218 275 P C 0.892 178.033 177.300 -0.264 0.000 1.149 275 P CA 1.149 64.202 63.100 -0.078 0.000 0.817 275 P CB 0.086 31.541 31.700 -0.408 0.000 0.785 276 Y N -0.773 119.471 120.300 -0.092 0.000 2.421 276 Y HA -0.108 4.476 4.550 0.057 0.000 0.292 276 Y C 2.453 178.280 175.900 -0.121 0.000 1.136 276 Y CA 0.256 58.287 58.100 -0.115 0.000 1.255 276 Y CB -1.299 37.058 38.460 -0.172 0.000 0.991 276 Y HN -0.240 nan 8.280 nan 0.000 0.552 277 V N -1.087 118.754 119.914 -0.121 0.000 2.255 277 V HA -0.331 3.823 4.120 0.057 0.000 0.247 277 V C 1.813 177.658 176.094 -0.414 0.000 1.051 277 V CA 2.074 64.160 62.300 -0.357 0.000 1.018 277 V CB -0.770 30.632 31.823 -0.701 0.000 0.641 277 V HN 0.526 nan 8.190 nan 0.000 0.445 278 W N -0.452 120.831 121.300 -0.028 0.000 2.409 278 W HA 0.066 4.760 4.660 0.058 0.000 0.299 278 W C 2.324 178.754 176.519 -0.147 0.000 1.203 278 W CA 0.455 57.726 57.345 -0.122 0.000 1.298 278 W CB -0.544 28.773 29.460 -0.238 0.000 1.127 278 W HN 0.118 nan 8.180 nan 0.000 0.528 279 I N 0.082 120.653 120.570 0.002 0.000 2.286 279 I HA -0.280 3.924 4.170 0.057 0.000 0.248 279 I C 2.153 178.290 176.117 0.034 0.000 1.115 279 I CA 1.503 62.780 61.300 -0.039 0.000 1.392 279 I CB -0.807 37.157 38.000 -0.059 0.000 1.065 279 I HN -0.037 nan 8.210 nan 0.000 0.418 280 T N -0.475 114.106 114.554 0.045 0.000 2.812 280 T HA -0.182 4.202 4.350 0.057 0.000 0.264 280 T C 1.779 176.508 174.700 0.048 0.000 1.042 280 T CA 0.974 63.095 62.100 0.035 0.000 1.140 280 T CB -0.419 68.447 68.868 -0.003 0.000 0.870 280 T HN 0.257 nan 8.240 nan 0.000 0.445 281 Y N 2.341 122.602 120.300 -0.064 0.000 2.114 281 Y HA -0.186 4.398 4.550 0.057 0.000 0.282 281 Y C 2.592 178.495 175.900 0.005 0.000 1.165 281 Y CA 1.178 59.252 58.100 -0.043 0.000 1.148 281 Y CB -0.768 37.649 38.460 -0.071 0.000 0.972 281 Y HN 0.198 nan 8.280 nan 0.000 0.504 282 A N -0.050 122.925 122.820 0.258 0.000 1.933 282 A HA -0.125 4.229 4.320 0.057 0.000 0.218 282 A C 2.410 180.074 177.584 0.134 0.000 1.175 282 A CA 1.856 54.004 52.037 0.184 0.000 0.628 282 A CB -1.418 17.638 19.000 0.093 0.000 0.814 282 A HN 0.584 nan 8.150 nan 0.000 0.444 283 A N -0.570 122.307 122.820 0.095 0.000 1.898 283 A HA 0.025 4.380 4.320 0.057 0.000 0.216 283 A C 2.213 179.809 177.584 0.019 0.000 1.181 283 A CA 1.712 53.794 52.037 0.075 0.000 0.620 283 A CB -0.854 18.177 19.000 0.052 0.000 0.819 283 A HN 0.381 nan 8.150 nan 0.000 0.442 284 V N 0.008 119.908 119.914 -0.024 0.000 2.343 284 V HA -0.319 3.835 4.120 0.057 0.000 0.247 284 V C 2.603 178.658 176.094 -0.066 0.000 1.051 284 V CA 2.227 64.479 62.300 -0.081 0.000 1.036 284 V CB -0.982 30.742 31.823 -0.164 0.000 0.654 284 V HN 0.636 nan 8.190 nan 0.000 0.451 285 Q N -0.212 119.575 119.800 -0.022 0.000 2.170 285 Q HA -0.171 4.203 4.340 0.057 0.000 0.203 285 Q C 2.491 178.521 176.000 0.049 0.000 0.976 285 Q CA 1.853 57.675 55.803 0.032 0.000 0.858 285 Q CB -0.235 28.580 28.738 0.129 0.000 0.907 285 Q HN 0.621 nan 8.270 nan 0.000 0.433 286 S N 1.005 116.752 115.700 0.078 0.000 2.355 286 S HA -0.136 4.369 4.470 0.057 0.000 0.222 286 S C 1.822 176.396 174.600 -0.043 0.000 1.031 286 S CA 0.926 59.177 58.200 0.085 0.000 0.993 286 S CB -0.302 63.003 63.200 0.175 0.000 0.859 286 S HN 0.263 nan 8.310 nan 0.000 0.453 287 L N 2.204 123.374 121.223 -0.088 0.000 2.012 287 L HA -0.080 4.294 4.340 0.057 0.000 0.210 287 L C 2.343 179.113 176.870 -0.166 0.000 1.073 287 L CA 2.095 56.833 54.840 -0.170 0.000 0.748 287 L CB -1.128 40.819 42.059 -0.187 0.000 0.891 287 L HN 0.249 nan 8.230 nan 0.000 0.431 288 A N -1.730 121.022 122.820 -0.114 0.000 1.902 288 A HA -0.201 4.153 4.320 0.057 0.000 0.217 288 A C 2.266 179.813 177.584 -0.062 0.000 1.181 288 A CA 2.261 54.242 52.037 -0.092 0.000 0.623 288 A CB -1.246 17.716 19.000 -0.063 0.000 0.818 288 A HN 0.537 nan 8.150 nan 0.000 0.443 289 T N 0.284 114.819 114.554 -0.031 0.000 2.684 289 T HA -0.069 4.315 4.350 0.057 0.000 0.267 289 T C 2.219 176.902 174.700 -0.028 0.000 1.036 289 T CA 1.741 63.837 62.100 -0.006 0.000 1.148 289 T CB -0.452 68.439 68.868 0.038 0.000 0.863 289 T HN 0.610 nan 8.240 nan 0.000 0.436 290 A N 1.004 123.787 122.820 -0.061 0.000 1.898 290 A HA 0.037 4.391 4.320 0.057 0.000 0.216 290 A C 2.316 179.850 177.584 -0.083 0.000 1.181 290 A CA 1.152 53.142 52.037 -0.078 0.000 0.620 290 A CB -0.824 18.101 19.000 -0.124 0.000 0.819 290 A HN 0.467 nan 8.150 nan 0.000 0.442 291 L N -0.776 120.376 121.223 -0.118 0.000 2.046 291 L HA -0.226 4.148 4.340 0.057 0.000 0.208 291 L C 2.638 179.474 176.870 -0.056 0.000 1.077 291 L CA 1.808 56.582 54.840 -0.109 0.000 0.747 291 L CB -0.570 41.397 42.059 -0.153 0.000 0.896 291 L HN 0.470 nan 8.230 nan 0.000 0.432 292 E N -0.389 119.784 120.200 -0.045 0.000 2.047 292 E HA -0.244 4.140 4.350 0.057 0.000 0.191 292 E C 2.292 178.884 176.600 -0.013 0.000 0.987 292 E CA 1.089 57.476 56.400 -0.022 0.000 0.799 292 E CB -0.064 29.628 29.700 -0.014 0.000 0.752 292 E HN 0.294 nan 8.360 nan 0.000 0.449 293 R N 0.481 120.973 120.500 -0.013 0.000 2.073 293 R HA -0.095 4.280 4.340 0.057 0.000 0.229 293 R C 2.399 178.696 176.300 -0.005 0.000 1.120 293 R CA 1.866 57.965 56.100 -0.003 0.000 0.967 293 R CB -0.131 30.171 30.300 0.003 0.000 0.862 293 R HN 0.265 nan 8.270 nan 0.000 0.436 294 T N -3.641 110.905 114.554 -0.012 0.000 3.014 294 T HA 0.136 4.520 4.350 0.057 0.000 0.263 294 T C 1.513 176.211 174.700 -0.004 0.000 1.078 294 T CA 0.678 62.774 62.100 -0.008 0.000 1.135 294 T CB 0.073 68.934 68.868 -0.012 0.000 0.895 294 T HN 0.421 nan 8.240 nan 0.000 0.480 295 G N 0.916 109.712 108.800 -0.006 0.000 2.175 295 G HA2 -0.275 3.719 3.960 0.057 0.000 0.265 295 G HA3 -0.275 3.719 3.960 0.057 0.000 0.265 295 G C 0.203 175.107 174.900 0.007 0.000 0.979 295 G CA 0.601 45.700 45.100 -0.000 0.000 0.663 295 G HN 0.992 nan 8.290 nan 0.000 0.533 296 S N -0.249 115.455 115.700 0.007 0.000 2.654 296 S HA 0.535 5.040 4.470 0.057 0.000 0.283 296 S C 1.088 175.713 174.600 0.043 0.000 1.180 296 S CA 0.406 58.619 58.200 0.022 0.000 1.021 296 S CB 1.240 64.452 63.200 0.021 0.000 1.018 296 S HN 0.439 nan 8.310 nan 0.000 0.532 297 D N 1.123 121.568 120.400 0.075 0.000 2.379 297 D HA 0.048 4.723 4.640 0.057 0.000 0.208 297 D C 0.387 176.800 176.300 0.189 0.000 1.065 297 D CA -0.066 54.027 54.000 0.156 0.000 0.848 297 D CB -0.169 40.713 40.800 0.136 0.000 0.949 297 D HN 0.621 nan 8.370 nan 0.000 0.509 298 E N 1.438 121.705 120.200 0.112 0.000 2.217 298 E HA 0.080 4.464 4.350 0.057 0.000 0.279 298 E C -1.629 175.053 176.600 0.137 0.000 1.068 298 E CA -1.818 54.640 56.400 0.098 0.000 0.882 298 E CB 1.412 31.148 29.700 0.061 0.000 1.039 298 E HN -0.160 nan 8.360 nan 0.000 0.418 299 P HA -0.237 nan 4.420 nan 0.000 0.217 299 P C 1.289 178.694 177.300 0.175 0.000 1.158 299 P CA 0.897 64.119 63.100 0.202 0.000 0.887 299 P CB 0.107 31.892 31.700 0.143 0.000 0.792 300 L N -0.885 120.460 121.223 0.202 0.000 2.093 300 L HA -0.047 4.327 4.340 0.057 0.000 0.208 300 L C 2.192 179.077 176.870 0.025 0.000 1.085 300 L CA 1.880 56.783 54.840 0.106 0.000 0.755 300 L CB -1.510 40.619 42.059 0.118 0.000 0.904 300 L HN -0.126 nan 8.230 nan 0.000 0.435 301 A N -0.668 122.175 122.820 0.039 0.000 1.933 301 A HA -0.149 4.205 4.320 0.057 0.000 0.218 301 A C 2.211 179.787 177.584 -0.012 0.000 1.175 301 A CA 1.856 53.900 52.037 0.012 0.000 0.628 301 A CB -0.753 18.259 19.000 0.021 0.000 0.814 301 A HN 0.499 nan 8.150 nan 0.000 0.444 302 L N -0.798 120.418 121.223 -0.012 0.000 2.056 302 L HA -0.122 4.252 4.340 0.057 0.000 0.207 302 L C 2.478 179.285 176.870 -0.104 0.000 1.078 302 L CA 0.905 55.708 54.840 -0.061 0.000 0.749 302 L CB -0.636 41.376 42.059 -0.079 0.000 0.901 302 L HN 0.219 nan 8.230 nan 0.000 0.433 303 V N 0.911 120.769 119.914 -0.094 0.000 2.358 303 V HA -0.274 3.881 4.120 0.057 0.000 0.246 303 V C 2.579 178.594 176.094 -0.131 0.000 1.047 303 V CA 2.172 64.379 62.300 -0.154 0.000 1.035 303 V CB -0.718 31.030 31.823 -0.125 0.000 0.658 303 V HN 0.583 nan 8.190 nan 0.000 0.452 304 K N 0.846 121.199 120.400 -0.078 0.000 2.097 304 K HA -0.256 4.098 4.320 0.057 0.000 0.206 304 K C 1.786 178.366 176.600 -0.033 0.000 1.049 304 K CA 2.203 58.461 56.287 -0.048 0.000 0.933 304 K CB -0.549 31.933 32.500 -0.031 0.000 0.717 304 K HN 0.504 nan 8.250 nan 0.000 0.442 305 D N 1.277 121.652 120.400 -0.041 0.000 2.117 305 D HA -0.130 4.544 4.640 0.057 0.000 0.197 305 D C 2.000 178.290 176.300 -0.017 0.000 0.987 305 D CA 1.080 55.066 54.000 -0.023 0.000 0.829 305 D CB 0.006 40.788 40.800 -0.030 0.000 0.961 305 D HN 0.233 nan 8.370 nan 0.000 0.460 306 L N -0.113 121.059 121.223 -0.085 0.000 2.093 306 L HA -0.096 4.278 4.340 0.057 0.000 0.208 306 L C 2.530 179.452 176.870 0.087 0.000 1.085 306 L CA 1.037 55.824 54.840 -0.089 0.000 0.755 306 L CB -0.314 41.453 42.059 -0.488 0.000 0.904 306 L HN 0.018 nan 8.230 nan 0.000 0.435 307 K N -0.063 120.351 120.400 0.023 0.000 2.097 307 K HA -0.136 4.218 4.320 0.057 0.000 0.206 307 K C 2.198 178.875 176.600 0.129 0.000 1.049 307 K CA 1.343 57.706 56.287 0.126 0.000 0.933 307 K CB -0.194 32.338 32.500 0.053 0.000 0.717 307 K HN 0.296 nan 8.250 nan 0.000 0.442 308 A N 1.333 124.201 122.820 0.079 0.000 1.898 308 A HA -0.076 4.278 4.320 0.057 0.000 0.214 308 A C 1.590 179.225 177.584 0.085 0.000 1.183 308 A CA 1.327 53.406 52.037 0.069 0.000 0.622 308 A CB -0.030 18.994 19.000 0.041 0.000 0.824 308 A HN 0.202 nan 8.150 nan 0.000 0.444 309 N N -1.721 117.041 118.700 0.103 0.000 2.239 309 N HA 0.275 5.049 4.740 0.057 0.000 0.208 309 N C 0.921 176.515 175.510 0.139 0.000 1.200 309 N CA 0.974 54.082 53.050 0.098 0.000 0.895 309 N CB 0.889 39.417 38.487 0.069 0.000 1.085 309 N HN 0.611 nan 8.380 nan 0.000 0.500 310 G N 1.014 109.957 108.800 0.239 0.000 2.741 310 G HA2 0.156 4.151 3.960 0.057 0.000 0.222 310 G HA3 0.156 4.151 3.960 0.057 0.000 0.222 310 G C -0.891 174.195 174.900 0.310 0.000 1.364 310 G CA -0.287 45.014 45.100 0.335 0.000 0.866 310 G HN 0.592 nan 8.290 nan 0.000 0.555 311 A N -0.440 122.549 122.820 0.282 0.000 2.594 311 A HA 0.753 5.108 4.320 0.057 0.000 0.295 311 A C -0.541 177.119 177.584 0.126 0.000 1.071 311 A CA -0.447 51.715 52.037 0.208 0.000 0.685 311 A CB 1.447 20.624 19.000 0.295 0.000 1.285 311 A HN 1.022 nan 8.150 nan 0.000 0.405 312 N N 1.590 120.351 118.700 0.101 0.000 2.434 312 N HA 0.604 5.379 4.740 0.057 0.000 0.272 312 N C -0.067 175.501 175.510 0.097 0.000 1.040 312 N CA 0.402 53.500 53.050 0.079 0.000 0.956 312 N CB 1.632 40.157 38.487 0.064 0.000 1.108 312 N HN 0.918 nan 8.380 nan 0.000 0.481 313 T N -3.439 111.169 114.554 0.090 0.000 2.778 313 T HA 0.281 4.666 4.350 0.057 0.000 0.293 313 T C 1.141 175.890 174.700 0.081 0.000 1.144 313 T CA -0.745 61.423 62.100 0.113 0.000 1.010 313 T CB 0.534 69.472 68.868 0.116 0.000 1.325 313 T HN 0.066 nan 8.240 nan 0.000 0.515 314 V N 0.030 119.999 119.914 0.092 0.000 3.141 314 V HA 0.156 4.310 4.120 0.057 0.000 0.265 314 V C 1.812 177.876 176.094 -0.050 0.000 1.126 314 V CA 1.413 63.728 62.300 0.025 0.000 1.141 314 V CB -1.481 30.363 31.823 0.034 0.000 0.743 314 V HN 0.822 nan 8.190 nan 0.000 0.492 315 I N -1.200 119.326 120.570 -0.074 0.000 3.891 315 I HA 0.763 4.967 4.170 0.057 0.000 0.331 315 I C 0.785 176.961 176.117 0.099 0.000 1.406 315 I CA 0.263 61.478 61.300 -0.141 0.000 1.139 315 I CB -0.446 37.326 38.000 -0.381 0.000 1.056 315 I HN 0.419 nan 8.210 nan 0.000 0.399 316 G N 2.296 111.133 108.800 0.062 0.000 2.566 316 G HA2 -0.133 3.862 3.960 0.057 0.000 0.599 316 G HA3 -0.133 3.862 3.960 0.057 0.000 0.599 316 G C -3.089 171.844 174.900 0.056 0.000 1.292 316 G CA -0.692 44.445 45.100 0.060 0.000 0.922 316 G HN 0.180 nan 8.290 nan 0.000 0.514 317 P HA 0.386 nan 4.420 nan 0.000 0.267 317 P C -0.138 177.156 177.300 -0.011 0.000 1.205 317 P CA 0.263 63.374 63.100 0.018 0.000 0.765 317 P CB 0.582 32.287 31.700 0.009 0.000 0.828 318 L N 3.920 125.090 121.223 -0.089 0.000 2.346 318 L HA 0.493 4.867 4.340 0.057 0.000 0.274 318 L C 0.501 177.127 176.870 -0.407 0.000 1.007 318 L CA -0.642 53.998 54.840 -0.334 0.000 0.818 318 L CB 1.754 43.445 42.059 -0.614 0.000 1.284 318 L HN 0.345 nan 8.230 nan 0.000 0.424 319 N N 1.420 119.844 118.700 -0.461 0.000 2.262 319 N HA 0.497 5.271 4.740 0.057 0.000 0.295 319 N C -1.673 173.614 175.510 -0.372 0.000 1.161 319 N CA -0.520 52.381 53.050 -0.248 0.000 0.767 319 N CB 2.847 41.303 38.487 -0.052 0.000 1.499 319 N HN 0.412 nan 8.380 nan 0.000 0.476 320 W N 0.873 122.197 121.300 0.039 0.000 2.761 320 W HA 0.179 4.874 4.660 0.058 0.000 0.340 320 W C 0.037 176.573 176.519 0.028 0.000 1.072 320 W CA -0.471 56.894 57.345 0.033 0.000 1.215 320 W CB 1.616 31.090 29.460 0.024 0.000 1.420 320 W HN 0.581 nan 8.180 nan 0.000 0.519 321 D N -0.058 120.481 120.400 0.231 0.000 2.447 321 D HA 0.017 4.691 4.640 0.057 0.000 0.265 321 D C 0.804 177.189 176.300 0.142 0.000 1.250 321 D CA -0.034 54.055 54.000 0.148 0.000 1.046 321 D CB 0.762 41.621 40.800 0.098 0.000 1.095 321 D HN 0.211 nan 8.370 nan 0.000 0.555 322 E N -0.760 119.494 120.200 0.089 0.000 2.418 322 E HA -0.085 4.300 4.350 0.057 0.000 0.197 322 E C 1.144 177.778 176.600 0.057 0.000 1.026 322 E CA 0.652 57.090 56.400 0.063 0.000 0.862 322 E CB -0.056 29.669 29.700 0.042 0.000 0.799 322 E HN 0.514 nan 8.360 nan 0.000 0.518 323 K N -0.708 119.735 120.400 0.071 0.000 2.393 323 K HA 0.121 4.475 4.320 0.057 0.000 0.193 323 K C 1.015 177.667 176.600 0.087 0.000 1.026 323 K CA 0.510 56.836 56.287 0.065 0.000 1.064 323 K CB 0.755 33.287 32.500 0.055 0.000 0.833 323 K HN 0.145 nan 8.250 nan 0.000 0.521 324 G N 1.783 110.659 108.800 0.127 0.000 2.157 324 G HA2 -0.180 3.814 3.960 0.057 0.000 0.239 324 G HA3 -0.180 3.814 3.960 0.057 0.000 0.239 324 G C -0.451 174.634 174.900 0.308 0.000 0.982 324 G CA -0.242 44.953 45.100 0.159 0.000 0.650 324 G HN 0.233 nan 8.290 nan 0.000 0.527 325 D N 0.140 120.696 120.400 0.259 0.000 2.312 325 D HA 0.483 5.157 4.640 0.057 0.000 0.248 325 D C 1.292 177.711 176.300 0.199 0.000 1.086 325 D CA -0.365 53.768 54.000 0.222 0.000 0.948 325 D CB 1.060 41.933 40.800 0.121 0.000 1.162 325 D HN 0.216 nan 8.370 nan 0.000 0.446 326 L N 1.180 122.413 121.223 0.017 0.000 2.456 326 L HA 0.093 4.468 4.340 0.057 0.000 0.272 326 L C 0.826 177.669 176.870 -0.045 0.000 1.189 326 L CA 0.394 55.111 54.840 -0.206 0.000 0.846 326 L CB 0.265 42.164 42.059 -0.267 0.000 1.111 326 L HN 0.116 nan 8.230 nan 0.000 0.475 327 K N 1.439 121.800 120.400 -0.065 0.000 2.274 327 K HA 0.435 4.789 4.320 0.057 0.000 0.262 327 K C 0.544 177.150 176.600 0.011 0.000 0.961 327 K CA 0.062 56.349 56.287 0.001 0.000 0.833 327 K CB 1.475 33.984 32.500 0.014 0.000 1.102 327 K HN 0.721 nan 8.250 nan 0.000 0.436 328 G N 3.727 112.544 108.800 0.029 0.000 2.179 328 G HA2 -0.294 3.700 3.960 0.057 0.000 0.257 328 G HA3 -0.294 3.700 3.960 0.057 0.000 0.257 328 G C -0.349 174.573 174.900 0.036 0.000 1.010 328 G CA 0.305 45.414 45.100 0.015 0.000 0.736 328 G HN 0.567 nan 8.290 nan 0.000 0.513 329 F N 1.627 121.552 119.950 -0.042 0.000 2.412 329 F HA 0.531 5.093 4.527 0.057 0.000 0.348 329 F C -0.026 175.806 175.800 0.055 0.000 1.102 329 F CA -0.957 57.039 58.000 -0.007 0.000 1.196 329 F CB 0.900 39.899 39.000 -0.001 0.000 1.144 329 F HN 0.067 nan 8.300 nan 0.000 0.541 330 D N 6.650 126.524 120.400 -0.875 0.000 2.303 330 D HA 0.161 4.835 4.640 0.057 0.000 0.236 330 D C -0.169 175.900 176.300 -0.386 0.000 1.068 330 D CA -0.089 53.635 54.000 -0.461 0.000 0.830 330 D CB 0.938 41.553 40.800 -0.309 0.000 1.109 330 D HN 0.175 nan 8.370 nan 0.000 0.496 331 F N 1.035 120.862 119.950 -0.205 0.000 2.586 331 F HA 0.255 4.817 4.527 0.058 0.000 0.335 331 F C 1.784 177.514 175.800 -0.116 0.000 1.210 331 F CA -0.400 57.570 58.000 -0.050 0.000 1.359 331 F CB 0.172 39.215 39.000 0.071 0.000 1.142 331 F HN 0.197 nan 8.300 nan 0.000 0.606 332 G N 0.121 108.978 108.800 0.095 0.000 2.562 332 G HA2 0.486 4.481 3.960 0.057 0.000 0.275 332 G HA3 0.486 4.481 3.960 0.057 0.000 0.275 332 G C -1.370 173.439 174.900 -0.152 0.000 1.196 332 G CA -0.542 44.466 45.100 -0.153 0.000 0.908 332 G HN 0.451 nan 8.290 nan 0.000 0.524 333 V N 0.363 119.997 119.914 -0.466 0.000 2.495 333 V HA 0.604 4.759 4.120 0.057 0.000 0.298 333 V C -0.920 174.794 176.094 -0.634 0.000 1.031 333 V CA -0.434 61.598 62.300 -0.448 0.000 0.871 333 V CB 1.098 32.446 31.823 -0.791 0.000 0.988 333 V HN 0.531 nan 8.190 nan 0.000 0.432 334 F N 1.822 121.706 119.950 -0.109 0.000 2.577 334 F HA 0.549 5.110 4.527 0.056 0.000 0.318 334 F C 0.095 175.884 175.800 -0.019 0.000 1.065 334 F CA -0.662 57.308 58.000 -0.049 0.000 0.929 334 F CB 2.030 41.032 39.000 0.004 0.000 1.237 334 F HN 0.373 nan 8.300 nan 0.000 0.468 335 Q N 2.927 122.804 119.800 0.128 0.000 2.314 335 Q HA 0.144 4.518 4.340 0.057 0.000 0.259 335 Q C -1.085 174.808 176.000 -0.179 0.000 0.951 335 Q CA -0.539 55.278 55.803 0.023 0.000 0.909 335 Q CB 1.194 29.945 28.738 0.022 0.000 1.236 335 Q HN 0.751 nan 8.270 nan 0.000 0.444 336 W N 4.630 125.763 121.300 -0.279 0.000 2.184 336 W HA 0.191 4.886 4.660 0.058 0.000 0.338 336 W C -0.634 175.582 176.519 -0.506 0.000 1.257 336 W CA 0.085 57.232 57.345 -0.331 0.000 1.243 336 W CB 0.975 30.357 29.460 -0.130 0.000 1.122 336 W HN 0.723 nan 8.180 nan 0.000 0.585 337 H N 1.860 120.828 119.070 -0.171 0.000 2.731 337 H HA 0.291 4.881 4.556 0.057 0.000 0.368 337 H C 0.871 176.203 175.328 0.005 0.000 1.168 337 H CA -0.059 55.954 56.048 -0.058 0.000 1.181 337 H CB 1.454 31.141 29.762 -0.125 0.000 1.743 337 H HN 0.499 nan 8.280 nan 0.000 0.547 338 A N 1.140 124.071 122.820 0.185 0.000 2.032 338 A HA -0.215 4.139 4.320 0.057 0.000 0.221 338 A C 1.396 179.033 177.584 0.089 0.000 1.165 338 A CA 2.089 54.207 52.037 0.136 0.000 0.645 338 A CB -0.528 18.528 19.000 0.093 0.000 0.807 338 A HN 0.738 nan 8.150 nan 0.000 0.453 339 D N -2.599 117.824 120.400 0.039 0.000 2.328 339 D HA 0.298 4.972 4.640 0.057 0.000 0.221 339 D C 1.145 177.415 176.300 -0.050 0.000 1.072 339 D CA 0.888 54.886 54.000 -0.003 0.000 0.850 339 D CB -0.519 40.266 40.800 -0.024 0.000 0.922 339 D HN 0.767 nan 8.370 nan 0.000 0.516 340 G N 0.224 108.959 108.800 -0.108 0.000 2.199 340 G HA2 -0.305 3.689 3.960 0.057 0.000 0.254 340 G HA3 -0.305 3.689 3.960 0.057 0.000 0.254 340 G C 0.508 175.030 174.900 -0.629 0.000 0.982 340 G CA 0.452 45.413 45.100 -0.232 0.000 0.632 340 G HN 0.830 nan 8.290 nan 0.000 0.529 341 S N -0.091 115.338 115.700 -0.452 0.000 2.608 341 S HA 0.724 5.228 4.470 0.057 0.000 0.261 341 S C 0.212 174.413 174.600 -0.664 0.000 1.314 341 S CA 0.788 58.737 58.200 -0.417 0.000 0.992 341 S CB 1.777 64.895 63.200 -0.137 0.000 0.935 341 S HN 1.993 nan 8.310 nan 0.000 0.564 342 S N -0.274 115.156 115.700 -0.449 0.000 2.546 342 S HA 0.697 5.201 4.470 0.057 0.000 0.272 342 S C -0.687 173.894 174.600 -0.031 0.000 1.140 342 S CA -0.757 57.213 58.200 -0.383 0.000 0.920 342 S CB 1.192 64.105 63.200 -0.479 0.000 1.083 342 S HN 1.187 nan 8.310 nan 0.000 0.476 343 T N -0.485 114.136 114.554 0.113 0.000 2.908 343 T HA 0.593 4.978 4.350 0.057 0.000 0.290 343 T C -0.606 174.229 174.700 0.224 0.000 1.034 343 T CA -1.178 61.049 62.100 0.212 0.000 1.010 343 T CB 0.998 70.012 68.868 0.243 0.000 1.068 343 T HN 0.650 nan 8.240 nan 0.000 0.481 344 K N 1.146 121.607 120.400 0.103 0.000 2.448 344 K HA 0.359 4.713 4.320 0.057 0.000 0.278 344 K C 1.388 177.917 176.600 -0.118 0.000 1.009 344 K CA 0.462 56.630 56.287 -0.199 0.000 0.995 344 K CB 0.308 32.669 32.500 -0.231 0.000 0.917 344 K HN 1.053 nan 8.250 nan 0.000 0.481 345 A N 0.071 122.778 122.820 -0.189 0.000 3.776 345 A HA -0.335 4.019 4.320 0.057 0.000 0.269 345 A C 0.567 178.189 177.584 0.064 0.000 1.008 345 A CA 2.497 54.508 52.037 -0.042 0.000 1.013 345 A CB -1.986 16.994 19.000 -0.034 0.000 1.025 345 A HN 0.976 nan 8.150 nan 0.000 0.770 346 K N 0.000 120.437 120.400 0.062 0.000 2.780 346 K HA 0.000 4.354 4.320 0.057 0.000 0.191 346 K CA 0.000 nan 56.287 nan 0.000 0.838 346 K CB 0.000 nan 32.500 nan 0.000 1.064 346 K HN 0.000 nan 8.250 nan 0.000 0.543