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 1jgx_1_L DATA FIRST_RESID 1 DATA SEQUENCE ALLSFERKYR VPGGTLVGGN LFDFWVGPFY VGFFGVATFF FAALGIILIA DATA SEQUENCE WSAVLQGTWN PQLISVYPPA LEYGLGGAPL AKGGLWQIIT ICATGAFVSW DATA SEQUENCE ALREVEICRK LGIGYHIPFA FAFAILAYLT LVLFRPVMMG AWGYAFPYGI DATA SEQUENCE WTHLDWVSNT GYTYGNFHYN PAHMIAISFF FTNALALALH GALVLSAANP DATA SEQUENCE EKGKEMRTPD HEDTFFRDLV GYSIGTLGIH RLGLLLSLSA VFFSALCMII DATA SEQUENCE TGTIWFDQWV DWWQWWVKLP WWANIPGGIN G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.514 177.584 -0.116 0.000 1.274 1 A CA 0.000 51.997 52.037 -0.067 0.000 0.836 1 A CB 0.000 18.978 19.000 -0.036 0.000 0.831 2 L N 1.470 122.614 121.223 -0.132 0.000 2.346 2 L HA 0.561 4.901 4.340 -0.000 0.000 0.276 2 L C -0.474 176.267 176.870 -0.214 0.000 1.006 2 L CA -0.900 53.828 54.840 -0.185 0.000 0.817 2 L CB 1.928 43.884 42.059 -0.171 0.000 1.272 2 L HN 0.244 nan 8.230 nan 0.000 0.421 3 L N 1.865 122.899 121.223 -0.316 0.000 2.426 3 L HA 0.059 4.399 4.340 -0.000 0.000 0.271 3 L C 1.648 178.259 176.870 -0.431 0.000 1.169 3 L CA 0.027 54.601 54.840 -0.443 0.000 0.836 3 L CB 1.541 43.131 42.059 -0.781 0.000 1.112 3 L HN 0.887 nan 8.230 nan 0.000 0.465 4 S N 2.562 118.088 115.700 -0.290 0.000 2.421 4 S HA -0.281 4.189 4.470 -0.000 0.000 0.239 4 S C 1.061 175.636 174.600 -0.040 0.000 1.054 4 S CA 1.914 60.044 58.200 -0.116 0.000 1.035 4 S CB -0.665 62.539 63.200 0.007 0.000 0.840 4 S HN 0.678 nan 8.310 nan 0.000 0.475 5 F N 0.593 120.556 119.950 0.022 0.000 2.647 5 F HA 0.619 5.146 4.527 -0.000 0.000 0.300 5 F C 1.511 177.401 175.800 0.151 0.000 1.106 5 F CA -0.810 57.231 58.000 0.069 0.000 1.313 5 F CB -0.299 38.759 39.000 0.098 0.000 1.007 5 F HN 0.244 nan 8.300 nan 0.000 0.536 6 E N 1.301 121.451 120.200 -0.084 0.000 2.140 6 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 6 E C 2.337 178.971 176.600 0.057 0.000 0.973 6 E CA 0.262 56.674 56.400 0.021 0.000 0.829 6 E CB -0.068 29.484 29.700 -0.248 0.000 0.781 6 E HN 0.432 nan 8.360 nan 0.000 0.466 7 R N 1.334 121.807 120.500 -0.045 0.000 2.119 7 R HA -0.219 4.121 4.340 -0.000 0.000 0.246 7 R C 2.289 178.550 176.300 -0.065 0.000 1.146 7 R CA 2.345 58.400 56.100 -0.075 0.000 0.962 7 R CB -0.269 29.988 30.300 -0.072 0.000 0.863 7 R HN 0.154 nan 8.270 nan 0.000 0.442 8 K N -1.261 119.077 120.400 -0.103 0.000 2.360 8 K HA -0.174 4.146 4.320 -0.000 0.000 0.201 8 K C 1.100 177.538 176.600 -0.271 0.000 1.046 8 K CA 1.591 57.745 56.287 -0.222 0.000 0.945 8 K CB -0.213 32.080 32.500 -0.344 0.000 0.750 8 K HN 0.313 nan 8.250 nan 0.000 0.464 9 Y N 1.216 121.513 120.300 -0.004 0.000 2.510 9 Y HA 0.186 4.736 4.550 0.000 0.000 0.273 9 Y C 0.831 176.743 175.900 0.020 0.000 1.119 9 Y CA -0.157 57.951 58.100 0.013 0.000 1.286 9 Y CB 0.317 38.791 38.460 0.024 0.000 1.061 9 Y HN -0.124 nan 8.280 nan 0.000 0.542 10 R N 1.826 122.369 120.500 0.072 0.000 4.779 10 R HA 0.146 4.486 4.340 -0.000 0.000 0.217 10 R C -0.264 176.160 176.300 0.206 0.000 1.934 10 R CA -0.163 55.960 56.100 0.038 0.000 1.623 10 R CB -0.685 29.381 30.300 -0.391 0.000 1.364 10 R HN 0.070 nan 8.270 nan 0.000 0.799 11 V N -1.652 118.391 119.914 0.214 0.000 2.904 11 V HA 0.490 4.610 4.120 -0.000 0.000 0.305 11 V C -2.203 174.027 176.094 0.227 0.000 1.067 11 V CA -2.613 59.793 62.300 0.176 0.000 1.044 11 V CB 0.960 32.848 31.823 0.108 0.000 1.050 11 V HN 0.112 nan 8.190 nan 0.000 0.475 12 P HA 0.581 nan 4.420 nan 0.000 0.274 12 P C 0.256 177.625 177.300 0.117 0.000 1.237 12 P CA 1.324 64.519 63.100 0.157 0.000 0.793 12 P CB 0.651 32.425 31.700 0.123 0.000 0.977 13 G N -0.193 108.668 108.800 0.102 0.000 2.612 13 G HA2 0.369 4.329 3.960 -0.000 0.000 0.686 13 G HA3 0.369 4.329 3.960 -0.000 0.000 0.686 13 G C 0.317 175.257 174.900 0.067 0.000 1.274 13 G CA 0.186 45.334 45.100 0.081 0.000 0.849 13 G HN 1.042 nan 8.290 nan 0.000 0.595 14 G N -1.949 106.894 108.800 0.071 0.000 2.232 14 G HA2 0.165 4.125 3.960 -0.000 0.000 0.226 14 G HA3 0.165 4.125 3.960 -0.000 0.000 0.226 14 G C 1.245 176.205 174.900 0.100 0.000 0.996 14 G CA 1.280 46.422 45.100 0.070 0.000 0.626 14 G HN 2.851 nan 8.290 nan 0.000 0.509 15 T N -0.159 114.468 114.554 0.123 0.000 2.932 15 T HA 0.552 4.902 4.350 -0.000 0.000 0.312 15 T C 1.661 176.460 174.700 0.165 0.000 1.071 15 T CA 0.339 62.545 62.100 0.176 0.000 1.128 15 T CB 1.333 70.306 68.868 0.175 0.000 0.984 15 T HN 0.319 nan 8.240 nan 0.000 0.549 16 L N 1.607 122.967 121.223 0.229 0.000 2.298 16 L HA 0.276 4.616 4.340 -0.000 0.000 0.209 16 L C 0.363 177.324 176.870 0.151 0.000 1.084 16 L CA 0.132 55.098 54.840 0.210 0.000 0.816 16 L CB 0.192 42.436 42.059 0.309 0.000 0.967 16 L HN 0.484 nan 8.230 nan 0.000 0.460 17 V N -0.978 119.011 119.914 0.126 0.000 2.841 17 V HA 0.587 4.707 4.120 -0.000 0.000 0.310 17 V C 0.530 176.596 176.094 -0.047 0.000 1.090 17 V CA -0.304 61.955 62.300 -0.068 0.000 0.930 17 V CB 1.529 33.122 31.823 -0.383 0.000 1.014 17 V HN 0.337 nan 8.190 nan 0.000 0.425 18 G N 2.822 111.575 108.800 -0.079 0.000 2.176 18 G HA2 0.054 4.014 3.960 -0.000 0.000 0.252 18 G HA3 0.054 4.014 3.960 -0.000 0.000 0.252 18 G C 1.091 176.002 174.900 0.019 0.000 1.024 18 G CA 0.813 45.910 45.100 -0.005 0.000 0.755 18 G HN 2.227 nan 8.290 nan 0.000 0.507 19 G N 0.903 109.715 108.800 0.019 0.000 2.685 19 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.329 19 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.329 19 G C 0.988 175.913 174.900 0.041 0.000 1.271 19 G CA 1.197 46.312 45.100 0.025 0.000 1.003 19 G HN 1.862 nan 8.290 nan 0.000 0.549 20 N N 0.865 119.575 118.700 0.017 0.000 2.273 20 N HA 0.184 4.924 4.740 -0.000 0.000 0.231 20 N C 1.691 177.194 175.510 -0.012 0.000 1.134 20 N CA -0.026 53.045 53.050 0.034 0.000 0.856 20 N CB 0.708 39.225 38.487 0.050 0.000 1.068 20 N HN 0.366 nan 8.380 nan 0.000 0.510 21 L N 0.385 121.529 121.223 -0.131 0.000 1.989 21 L HA -0.006 4.334 4.340 -0.000 0.000 0.211 21 L C 0.822 177.421 176.870 -0.453 0.000 1.071 21 L CA 1.835 56.428 54.840 -0.412 0.000 0.749 21 L CB -0.895 40.720 42.059 -0.741 0.000 0.890 21 L HN 0.097 nan 8.230 nan 0.000 0.431 22 F N -1.463 118.526 119.950 0.065 0.000 2.639 22 F HA 0.187 4.714 4.527 0.000 0.000 0.302 22 F C 0.551 175.954 175.800 -0.661 0.000 1.097 22 F CA -1.115 56.754 58.000 -0.218 0.000 1.294 22 F CB -0.291 38.532 39.000 -0.294 0.000 1.027 22 F HN -0.003 nan 8.300 nan 0.000 0.550 23 D N 2.265 122.624 120.400 -0.067 0.000 2.455 23 D HA 0.261 4.901 4.640 -0.000 0.000 0.234 23 D C -0.496 175.813 176.300 0.015 0.000 1.224 23 D CA 0.444 54.406 54.000 -0.064 0.000 0.999 23 D CB -0.463 40.393 40.800 0.093 0.000 1.072 23 D HN 0.157 nan 8.370 nan 0.000 0.514 24 F N 0.267 120.052 119.950 -0.275 0.000 2.900 24 F HA 0.540 5.067 4.527 -0.000 0.000 0.321 24 F C -1.540 174.075 175.800 -0.309 0.000 1.160 24 F CA -1.635 56.267 58.000 -0.164 0.000 0.890 24 F CB 0.719 39.739 39.000 0.034 0.000 1.334 24 F HN -0.074 nan 8.300 nan 0.000 0.459 25 W N 0.622 122.151 121.300 0.380 0.000 2.655 25 W HA 0.744 5.404 4.660 -0.000 0.000 0.358 25 W C -1.304 175.392 176.519 0.295 0.000 1.100 25 W CA -1.288 56.213 57.345 0.260 0.000 1.195 25 W CB 2.124 31.716 29.460 0.220 0.000 1.403 25 W HN 0.383 nan 8.180 nan 0.000 0.589 26 V N 2.007 122.208 119.914 0.478 0.000 2.385 26 V HA 0.491 4.611 4.120 -0.000 0.000 0.277 26 V C 0.650 176.961 176.094 0.362 0.000 1.012 26 V CA 0.105 62.614 62.300 0.349 0.000 0.832 26 V CB 0.356 32.335 31.823 0.260 0.000 1.028 26 V HN 0.998 nan 8.190 nan 0.000 0.436 27 G N 6.958 115.912 108.800 0.255 0.000 2.565 27 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.295 27 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.295 27 G C -0.900 174.069 174.900 0.116 0.000 1.165 27 G CA 0.559 45.758 45.100 0.165 0.000 0.977 27 G HN 0.591 nan 8.290 nan 0.000 0.546 28 P HA 0.278 nan 4.420 nan 0.000 0.245 28 P C 0.407 177.721 177.300 0.023 0.000 1.199 28 P CA 0.150 63.178 63.100 -0.120 0.000 0.807 28 P CB 0.151 31.661 31.700 -0.318 0.000 1.002 29 F N 0.867 120.963 119.950 0.244 0.000 2.504 29 F HA 0.146 4.673 4.527 -0.000 0.000 0.369 29 F C 1.210 177.188 175.800 0.295 0.000 1.082 29 F CA -0.416 57.722 58.000 0.230 0.000 1.216 29 F CB -0.274 38.796 39.000 0.117 0.000 1.108 29 F HN -0.083 nan 8.300 nan 0.000 0.554 30 Y N 3.483 123.936 120.300 0.255 0.000 2.304 30 Y HA 0.411 4.961 4.550 0.000 0.000 0.327 30 Y C 0.175 175.939 175.900 -0.227 0.000 1.209 30 Y CA -0.642 57.316 58.100 -0.236 0.000 1.299 30 Y CB 0.796 39.117 38.460 -0.232 0.000 1.249 30 Y HN 0.436 nan 8.280 nan 0.000 0.519 31 V N 3.468 122.567 119.914 -1.359 0.000 3.355 31 V HA 0.523 4.643 4.120 -0.000 0.000 0.210 31 V C 0.893 176.345 176.094 -1.069 0.000 1.157 31 V CA 0.425 62.124 62.300 -1.003 0.000 1.336 31 V CB -0.875 30.386 31.823 -0.936 0.000 1.317 31 V HN 1.252 nan 8.190 nan 0.000 0.503 32 G N -0.405 107.744 108.800 -1.085 0.000 2.829 32 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.628 32 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.628 32 G C 0.048 174.735 174.900 -0.355 0.000 1.412 32 G CA 0.330 45.137 45.100 -0.489 0.000 0.864 32 G HN 0.611 nan 8.290 nan 0.000 0.544 33 F N 0.175 119.921 119.950 -0.340 0.000 2.126 33 F HA 0.087 4.614 4.527 0.000 0.000 0.299 33 F C 2.321 177.713 175.800 -0.681 0.000 1.096 33 F CA 2.537 60.100 58.000 -0.728 0.000 1.255 33 F CB -0.273 38.365 39.000 -0.603 0.000 0.997 33 F HN 0.310 nan 8.300 nan 0.000 0.479 34 F N 0.367 120.105 119.950 -0.353 0.000 2.558 34 F HA 0.149 4.676 4.527 -0.000 0.000 0.298 34 F C 2.539 178.175 175.800 -0.274 0.000 1.119 34 F CA 0.803 58.611 58.000 -0.319 0.000 1.451 34 F CB -1.250 37.729 39.000 -0.035 0.000 1.091 34 F HN 0.047 nan 8.300 nan 0.000 0.563 35 G N 0.014 108.686 108.800 -0.213 0.000 2.404 35 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.215 35 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.215 35 G C 1.841 176.632 174.900 -0.183 0.000 1.174 35 G CA 1.056 46.036 45.100 -0.199 0.000 0.780 35 G HN 0.207 nan 8.290 nan 0.000 0.537 36 V N 1.730 121.410 119.914 -0.389 0.000 2.295 36 V HA -0.147 3.973 4.120 -0.000 0.000 0.246 36 V C 3.368 179.312 176.094 -0.251 0.000 1.049 36 V CA 2.044 64.136 62.300 -0.346 0.000 1.024 36 V CB -0.951 30.483 31.823 -0.649 0.000 0.648 36 V HN 0.477 nan 8.190 nan 0.000 0.447 37 A N 0.397 122.926 122.820 -0.485 0.000 1.892 37 A HA -0.326 3.994 4.320 -0.000 0.000 0.218 37 A C 2.542 180.230 177.584 0.174 0.000 1.188 37 A CA 3.094 54.965 52.037 -0.276 0.000 0.631 37 A CB -1.109 17.701 19.000 -0.316 0.000 0.822 37 A HN 0.633 nan 8.150 nan 0.000 0.447 38 T N -3.038 111.651 114.554 0.225 0.000 2.812 38 T HA -0.153 4.197 4.350 -0.000 0.000 0.264 38 T C 1.730 176.576 174.700 0.244 0.000 1.042 38 T CA 1.583 63.886 62.100 0.338 0.000 1.140 38 T CB -0.501 68.591 68.868 0.373 0.000 0.870 38 T HN 0.412 nan 8.240 nan 0.000 0.445 39 F N 1.265 121.252 119.950 0.062 0.000 2.115 39 F HA -0.057 4.470 4.527 0.000 0.000 0.300 39 F C 1.708 177.521 175.800 0.020 0.000 1.092 39 F CA 1.515 59.525 58.000 0.017 0.000 1.245 39 F CB -0.866 38.116 39.000 -0.030 0.000 0.995 39 F HN 0.268 nan 8.300 nan 0.000 0.481 40 F N 0.358 120.191 119.950 -0.195 0.000 2.010 40 F HA -0.234 4.293 4.527 0.000 0.000 0.296 40 F C 2.097 177.681 175.800 -0.359 0.000 1.146 40 F CA 2.021 59.805 58.000 -0.360 0.000 1.181 40 F CB -1.322 37.429 39.000 -0.415 0.000 0.965 40 F HN -0.033 nan 8.300 nan 0.000 0.480 41 F N 0.780 120.561 119.950 -0.281 0.000 2.147 41 F HA -0.238 4.289 4.527 -0.000 0.000 0.301 41 F C 2.550 178.108 175.800 -0.403 0.000 1.084 41 F CA 1.561 59.329 58.000 -0.388 0.000 1.268 41 F CB -1.549 37.353 39.000 -0.163 0.000 1.009 41 F HN 0.153 nan 8.300 nan 0.000 0.486 42 A N -0.374 122.356 122.820 -0.149 0.000 1.874 42 A HA 0.114 4.434 4.320 -0.000 0.000 0.214 42 A C 2.420 179.811 177.584 -0.322 0.000 1.189 42 A CA 1.314 53.222 52.037 -0.215 0.000 0.615 42 A CB -1.302 17.610 19.000 -0.147 0.000 0.830 42 A HN 0.271 nan 8.150 nan 0.000 0.443 43 A N -0.072 122.445 122.820 -0.505 0.000 1.865 43 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 43 A C 2.156 179.509 177.584 -0.385 0.000 1.191 43 A CA 1.943 53.662 52.037 -0.530 0.000 0.623 43 A CB -0.826 17.668 19.000 -0.844 0.000 0.826 43 A HN 0.819 nan 8.150 nan 0.000 0.444 44 L N 0.231 121.170 121.223 -0.473 0.000 2.012 44 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 44 L C 2.362 179.072 176.870 -0.265 0.000 1.073 44 L CA 2.591 57.186 54.840 -0.409 0.000 0.748 44 L CB -1.250 40.416 42.059 -0.656 0.000 0.891 44 L HN 0.300 nan 8.230 nan 0.000 0.431 45 G N -0.411 108.231 108.800 -0.263 0.000 2.422 45 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 45 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 45 G C 1.620 176.431 174.900 -0.148 0.000 1.146 45 G CA 1.133 46.112 45.100 -0.202 0.000 0.769 45 G HN 0.506 nan 8.290 nan 0.000 0.547 46 I N 0.512 120.992 120.570 -0.150 0.000 2.179 46 I HA -0.125 4.045 4.170 -0.000 0.000 0.242 46 I C 2.644 178.746 176.117 -0.025 0.000 1.088 46 I CA 0.707 61.955 61.300 -0.088 0.000 1.357 46 I CB -0.251 37.690 38.000 -0.098 0.000 1.051 46 I HN 0.122 nan 8.210 nan 0.000 0.409 47 I N 0.595 121.135 120.570 -0.050 0.000 2.113 47 I HA -0.358 3.812 4.170 -0.000 0.000 0.242 47 I C 2.525 178.700 176.117 0.097 0.000 1.064 47 I CA 1.708 63.011 61.300 0.005 0.000 1.320 47 I CB -0.417 37.548 38.000 -0.058 0.000 1.028 47 I HN 0.229 nan 8.210 nan 0.000 0.406 48 L N 0.145 121.410 121.223 0.071 0.000 2.127 48 L HA -0.248 4.092 4.340 -0.000 0.000 0.211 48 L C 2.487 179.435 176.870 0.129 0.000 1.089 48 L CA 1.545 56.476 54.840 0.152 0.000 0.757 48 L CB -0.407 41.683 42.059 0.052 0.000 0.899 48 L HN 0.310 nan 8.230 nan 0.000 0.434 49 I N -0.615 119.997 120.570 0.071 0.000 2.353 49 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 49 I C 2.755 178.943 176.117 0.119 0.000 1.119 49 I CA 0.905 62.242 61.300 0.063 0.000 1.417 49 I CB -0.320 37.699 38.000 0.030 0.000 1.078 49 I HN 0.164 nan 8.210 nan 0.000 0.421 50 A N 0.512 123.459 122.820 0.212 0.000 1.877 50 A HA -0.268 4.052 4.320 -0.000 0.000 0.216 50 A C 2.134 179.908 177.584 0.317 0.000 1.186 50 A CA 1.500 53.777 52.037 0.400 0.000 0.620 50 A CB -1.103 18.161 19.000 0.439 0.000 0.822 50 A HN 0.639 nan 8.150 nan 0.000 0.443 51 W N 0.976 122.314 121.300 0.064 0.000 2.333 51 W HA -0.161 4.499 4.660 -0.000 0.000 0.316 51 W C 2.629 179.104 176.519 -0.073 0.000 1.215 51 W CA 1.532 58.881 57.345 0.007 0.000 1.278 51 W CB -1.058 28.402 29.460 0.000 0.000 1.154 51 W HN 0.316 nan 8.180 nan 0.000 0.486 52 S N 0.088 115.771 115.700 -0.029 0.000 2.440 52 S HA -0.189 4.281 4.470 -0.000 0.000 0.240 52 S C 1.960 176.445 174.600 -0.192 0.000 1.014 52 S CA 1.738 59.819 58.200 -0.198 0.000 0.980 52 S CB -0.633 62.497 63.200 -0.116 0.000 0.775 52 S HN 0.302 nan 8.310 nan 0.000 0.499 53 A N 0.898 123.579 122.820 -0.232 0.000 1.872 53 A HA 0.020 4.340 4.320 -0.000 0.000 0.214 53 A C 2.422 179.621 177.584 -0.640 0.000 1.187 53 A CA 1.598 53.330 52.037 -0.509 0.000 0.614 53 A CB -1.153 17.314 19.000 -0.889 0.000 0.826 53 A HN 0.855 nan 8.150 nan 0.000 0.442 54 V N -1.233 118.374 119.914 -0.511 0.000 2.343 54 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 54 V C 2.229 178.225 176.094 -0.165 0.000 1.051 54 V CA 1.993 64.114 62.300 -0.298 0.000 1.036 54 V CB -1.126 30.723 31.823 0.044 0.000 0.654 54 V HN 0.455 nan 8.190 nan 0.000 0.451 55 L N -0.256 120.887 121.223 -0.134 0.000 2.127 55 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 55 L C 2.952 179.749 176.870 -0.123 0.000 1.089 55 L CA 2.417 57.182 54.840 -0.126 0.000 0.757 55 L CB -0.719 41.217 42.059 -0.206 0.000 0.899 55 L HN 0.499 nan 8.230 nan 0.000 0.434 56 Q N -0.116 119.593 119.800 -0.153 0.000 2.245 56 Q HA -0.058 4.282 4.340 -0.000 0.000 0.201 56 Q C 1.279 177.215 176.000 -0.107 0.000 0.955 56 Q CA 0.915 56.650 55.803 -0.113 0.000 0.870 56 Q CB 0.335 29.009 28.738 -0.107 0.000 0.945 56 Q HN 0.579 nan 8.270 nan 0.000 0.461 57 G N 0.453 109.160 108.800 -0.156 0.000 2.131 57 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.223 57 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.223 57 G C -0.034 174.790 174.900 -0.126 0.000 0.990 57 G CA 0.426 45.455 45.100 -0.118 0.000 0.671 57 G HN 0.389 nan 8.290 nan 0.000 0.521 58 T N -1.532 112.888 114.554 -0.224 0.000 2.923 58 T HA 0.551 4.901 4.350 -0.000 0.000 0.311 58 T C -1.225 173.322 174.700 -0.256 0.000 1.183 58 T CA -0.469 61.544 62.100 -0.145 0.000 1.020 58 T CB 1.012 69.859 68.868 -0.035 0.000 1.165 58 T HN 0.416 nan 8.240 nan 0.000 0.482 59 W N 3.772 125.103 121.300 0.051 0.000 1.710 59 W HA 0.425 5.085 4.660 -0.000 0.000 0.326 59 W C 0.301 176.851 176.519 0.051 0.000 0.801 59 W CA -0.710 56.665 57.345 0.049 0.000 2.715 59 W CB 0.458 29.943 29.460 0.042 0.000 1.934 59 W HN 0.515 nan 8.180 nan 0.000 0.609 60 N N 0.604 119.445 118.700 0.234 0.000 2.483 60 N HA 0.308 5.048 4.740 -0.000 0.000 0.267 60 N C -1.825 173.784 175.510 0.166 0.000 0.998 60 N CA -2.133 51.028 53.050 0.185 0.000 0.918 60 N CB 2.090 40.664 38.487 0.144 0.000 1.215 60 N HN -0.253 nan 8.380 nan 0.000 0.500 61 P HA -0.204 nan 4.420 nan 0.000 0.217 61 P C 0.856 178.250 177.300 0.157 0.000 1.151 61 P CA 1.269 64.452 63.100 0.138 0.000 0.849 61 P CB 0.313 32.082 31.700 0.115 0.000 0.787 62 Q N -1.421 118.498 119.800 0.198 0.000 2.364 62 Q HA -0.016 4.324 4.340 -0.000 0.000 0.207 62 Q C 1.736 177.913 176.000 0.295 0.000 0.970 62 Q CA 1.057 57.040 55.803 0.300 0.000 0.888 62 Q CB -0.099 28.800 28.738 0.269 0.000 0.951 62 Q HN 0.401 nan 8.270 nan 0.000 0.469 63 L N -1.264 120.077 121.223 0.197 0.000 2.854 63 L HA 0.254 4.594 4.340 -0.000 0.000 0.249 63 L C 0.813 177.762 176.870 0.132 0.000 1.091 63 L CA -0.251 54.689 54.840 0.166 0.000 0.935 63 L CB 0.241 42.370 42.059 0.117 0.000 1.367 63 L HN -0.043 nan 8.230 nan 0.000 0.524 64 I N 1.061 121.694 120.570 0.105 0.000 2.932 64 I HA -0.021 4.149 4.170 -0.000 0.000 0.295 64 I C 0.537 176.699 176.117 0.074 0.000 1.227 64 I CA 0.906 62.244 61.300 0.063 0.000 1.429 64 I CB 0.425 38.461 38.000 0.060 0.000 1.339 64 I HN 0.152 nan 8.210 nan 0.000 0.589 65 S N 4.547 120.280 115.700 0.054 0.000 2.579 65 S HA 0.393 4.863 4.470 -0.000 0.000 0.290 65 S C -1.221 173.385 174.600 0.010 0.000 1.123 65 S CA -0.760 57.452 58.200 0.019 0.000 0.894 65 S CB 1.342 64.549 63.200 0.012 0.000 1.095 65 S HN 0.283 nan 8.310 nan 0.000 0.450 66 V N 5.706 125.609 119.914 -0.019 0.000 2.275 66 V HA 0.422 4.542 4.120 -0.000 0.000 0.272 66 V C -0.952 175.098 176.094 -0.073 0.000 1.028 66 V CA -0.465 61.854 62.300 0.031 0.000 0.810 66 V CB 0.014 31.919 31.823 0.135 0.000 1.043 66 V HN 0.854 nan 8.190 nan 0.000 0.453 67 Y N 7.090 127.338 120.300 -0.086 0.000 2.304 67 Y HA 0.345 4.895 4.550 0.000 0.000 0.327 67 Y C -1.385 174.254 175.900 -0.435 0.000 1.209 67 Y CA -1.590 56.362 58.100 -0.245 0.000 1.299 67 Y CB 0.922 39.284 38.460 -0.163 0.000 1.249 67 Y HN 0.413 nan 8.280 nan 0.000 0.519 68 P HA 0.185 nan 4.420 nan 0.000 0.289 68 P C -2.670 174.385 177.300 -0.408 0.000 1.299 68 P CA -1.610 60.892 63.100 -0.996 0.000 0.766 68 P CB 0.237 30.890 31.700 -1.745 0.000 1.226 69 P HA 0.125 nan 4.420 nan 0.000 0.271 69 P C -0.439 176.826 177.300 -0.058 0.000 1.233 69 P CA 0.192 63.185 63.100 -0.178 0.000 0.789 69 P CB 0.037 31.681 31.700 -0.092 0.000 0.951 70 A N 1.609 124.504 122.820 0.125 0.000 2.304 70 A HA 0.231 4.551 4.320 -0.000 0.000 0.271 70 A C 1.373 178.979 177.584 0.037 0.000 1.091 70 A CA -0.485 51.590 52.037 0.063 0.000 0.812 70 A CB -0.435 18.619 19.000 0.090 0.000 1.056 70 A HN 0.628 nan 8.150 nan 0.000 0.489 71 L N 0.321 121.475 121.223 -0.115 0.000 2.450 71 L HA -0.188 4.152 4.340 -0.000 0.000 0.225 71 L C 1.759 178.564 176.870 -0.107 0.000 1.145 71 L CA 0.894 55.624 54.840 -0.184 0.000 0.801 71 L CB -0.511 41.404 42.059 -0.240 0.000 0.924 71 L HN 0.729 nan 8.230 nan 0.000 0.447 72 E N -0.622 119.520 120.200 -0.096 0.000 2.107 72 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 72 E C 1.771 178.246 176.600 -0.208 0.000 0.982 72 E CA 1.234 57.520 56.400 -0.190 0.000 0.809 72 E CB -0.440 29.075 29.700 -0.309 0.000 0.756 72 E HN 0.531 nan 8.360 nan 0.000 0.459 73 Y N 1.102 121.379 120.300 -0.038 0.000 2.578 73 Y HA 0.116 4.666 4.550 0.000 0.000 0.297 73 Y C 1.888 177.796 175.900 0.012 0.000 1.176 73 Y CA 0.411 58.515 58.100 0.006 0.000 1.315 73 Y CB -0.427 38.059 38.460 0.043 0.000 1.031 73 Y HN 0.133 nan 8.280 nan 0.000 0.524 74 G N 0.963 109.803 108.800 0.066 0.000 2.685 74 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.329 74 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.329 74 G C 0.752 175.588 174.900 -0.106 0.000 1.271 74 G CA 0.909 45.990 45.100 -0.032 0.000 1.003 74 G HN 0.316 nan 8.290 nan 0.000 0.549 75 L N 2.438 123.585 121.223 -0.126 0.000 2.728 75 L HA 0.425 4.765 4.340 -0.000 0.000 0.238 75 L C 1.892 178.981 176.870 0.364 0.000 1.143 75 L CA 0.218 54.897 54.840 -0.269 0.000 0.937 75 L CB -0.156 41.709 42.059 -0.324 0.000 1.225 75 L HN 0.674 nan 8.230 nan 0.000 0.507 76 G N -0.484 108.509 108.800 0.320 0.000 2.588 76 G HA2 0.435 4.395 3.960 -0.000 0.000 0.281 76 G HA3 0.435 4.395 3.960 -0.000 0.000 0.281 76 G C 0.233 175.346 174.900 0.355 0.000 1.236 76 G CA 0.012 45.302 45.100 0.318 0.000 0.969 76 G HN 0.143 nan 8.290 nan 0.000 0.504 77 G N -1.605 107.311 108.800 0.193 0.000 2.651 77 G HA2 0.641 4.601 3.960 -0.000 0.000 0.260 77 G HA3 0.641 4.601 3.960 -0.000 0.000 0.260 77 G C -0.189 174.712 174.900 0.002 0.000 1.216 77 G CA 0.540 45.676 45.100 0.060 0.000 0.913 77 G HN 1.301 nan 8.290 nan 0.000 0.535 78 A N -0.085 122.634 122.820 -0.168 0.000 2.566 78 A HA 0.851 5.171 4.320 -0.000 0.000 0.292 78 A C -2.916 174.503 177.584 -0.276 0.000 1.112 78 A CA -1.289 50.487 52.037 -0.435 0.000 0.707 78 A CB 1.416 19.892 19.000 -0.873 0.000 1.302 78 A HN 0.502 nan 8.150 nan 0.000 0.409 79 P HA 0.291 nan 4.420 nan 0.000 0.271 79 P C 1.039 178.229 177.300 -0.183 0.000 1.216 79 P CA -0.384 62.629 63.100 -0.144 0.000 0.776 79 P CB 0.485 32.140 31.700 -0.075 0.000 0.881 80 L N 2.071 123.194 121.223 -0.166 0.000 2.030 80 L HA -0.337 4.003 4.340 -0.000 0.000 0.222 80 L C 2.135 178.847 176.870 -0.264 0.000 1.082 80 L CA 2.436 57.135 54.840 -0.235 0.000 0.785 80 L CB -1.263 40.606 42.059 -0.316 0.000 0.895 80 L HN 0.453 nan 8.230 nan 0.000 0.439 81 A N -0.787 121.891 122.820 -0.237 0.000 2.168 81 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 81 A C 1.517 179.007 177.584 -0.156 0.000 1.152 81 A CA 1.013 52.925 52.037 -0.209 0.000 0.716 81 A CB -0.155 18.747 19.000 -0.164 0.000 0.794 81 A HN 0.386 nan 8.150 nan 0.000 0.465 82 K N -1.142 119.157 120.400 -0.167 0.000 3.167 82 K HA 0.390 4.710 4.320 -0.000 0.000 0.208 82 K C 0.597 177.033 176.600 -0.272 0.000 1.159 82 K CA 0.287 56.471 56.287 -0.171 0.000 1.018 82 K CB 0.318 32.749 32.500 -0.115 0.000 0.927 82 K HN 0.452 nan 8.250 nan 0.000 0.476 83 G N -0.024 108.653 108.800 -0.205 0.000 2.253 83 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.209 83 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.209 83 G C 0.947 175.761 174.900 -0.142 0.000 0.997 83 G CA -0.071 44.912 45.100 -0.195 0.000 0.640 83 G HN 0.475 nan 8.290 nan 0.000 0.496 84 G N 0.831 109.519 108.800 -0.187 0.000 2.402 84 G HA2 0.071 4.031 3.960 -0.000 0.000 0.216 84 G HA3 0.071 4.031 3.960 -0.000 0.000 0.216 84 G C 1.852 176.683 174.900 -0.115 0.000 1.162 84 G CA 1.278 46.284 45.100 -0.156 0.000 0.777 84 G HN 0.586 nan 8.290 nan 0.000 0.539 85 L N -1.160 119.986 121.223 -0.128 0.000 2.012 85 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 85 L C 2.619 179.463 176.870 -0.043 0.000 1.073 85 L CA 1.662 56.432 54.840 -0.116 0.000 0.748 85 L CB -0.434 41.522 42.059 -0.170 0.000 0.891 85 L HN 0.481 nan 8.230 nan 0.000 0.431 86 W N 0.907 122.091 121.300 -0.193 0.000 2.321 86 W HA -0.263 4.397 4.660 0.000 0.000 0.306 86 W C 2.645 179.035 176.519 -0.215 0.000 1.217 86 W CA 1.761 58.985 57.345 -0.201 0.000 1.257 86 W CB -0.115 29.161 29.460 -0.308 0.000 1.145 86 W HN 0.145 nan 8.180 nan 0.000 0.509 87 Q N -0.020 119.786 119.800 0.010 0.000 2.020 87 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 87 Q C 2.243 178.029 176.000 -0.356 0.000 0.982 87 Q CA 2.280 57.923 55.803 -0.266 0.000 0.838 87 Q CB -0.631 27.955 28.738 -0.252 0.000 0.899 87 Q HN 0.414 nan 8.270 nan 0.000 0.423 88 I N 0.658 121.092 120.570 -0.227 0.000 2.179 88 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 88 I C 2.303 178.285 176.117 -0.225 0.000 1.088 88 I CA 1.134 62.322 61.300 -0.186 0.000 1.357 88 I CB -0.327 37.609 38.000 -0.106 0.000 1.051 88 I HN 0.210 nan 8.210 nan 0.000 0.409 89 I N 0.429 120.856 120.570 -0.238 0.000 2.208 89 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 89 I C 2.553 178.444 176.117 -0.376 0.000 1.097 89 I CA 1.647 62.791 61.300 -0.260 0.000 1.363 89 I CB -0.649 37.242 38.000 -0.181 0.000 1.051 89 I HN 0.266 nan 8.210 nan 0.000 0.413 90 T N 1.215 115.459 114.554 -0.517 0.000 2.720 90 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 90 T C 1.904 176.354 174.700 -0.417 0.000 1.037 90 T CA 1.365 63.129 62.100 -0.561 0.000 1.144 90 T CB -0.246 68.031 68.868 -0.985 0.000 0.864 90 T HN 0.265 nan 8.240 nan 0.000 0.444 91 I N 0.569 120.917 120.570 -0.369 0.000 2.179 91 I HA -0.191 3.979 4.170 -0.000 0.000 0.242 91 I C 2.650 178.582 176.117 -0.308 0.000 1.088 91 I CA 0.870 62.003 61.300 -0.279 0.000 1.357 91 I CB -0.468 37.423 38.000 -0.183 0.000 1.051 91 I HN 0.330 nan 8.210 nan 0.000 0.409 92 C N 0.736 119.878 119.300 -0.263 0.000 2.425 92 C HA -0.143 4.317 4.460 -0.000 0.000 0.277 92 C C 3.186 177.889 174.990 -0.478 0.000 1.280 92 C CA 0.946 59.829 59.018 -0.226 0.000 1.744 92 C CB -1.217 26.421 27.740 -0.170 0.000 1.989 92 C HN 0.602 nan 8.230 nan 0.000 0.491 93 A N 0.062 122.522 122.820 -0.600 0.000 1.858 93 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 93 A C 2.218 179.041 177.584 -1.269 0.000 1.190 93 A CA 2.511 53.933 52.037 -1.024 0.000 0.617 93 A CB -1.303 17.134 19.000 -0.937 0.000 0.827 93 A HN 0.513 nan 8.150 nan 0.000 0.443 94 T N -0.153 113.988 114.554 -0.688 0.000 2.737 94 T HA -0.097 4.253 4.350 -0.000 0.000 0.269 94 T C 1.875 176.279 174.700 -0.493 0.000 1.040 94 T CA 1.607 63.466 62.100 -0.402 0.000 1.142 94 T CB -0.595 68.158 68.868 -0.192 0.000 0.861 94 T HN 0.616 nan 8.240 nan 0.000 0.456 95 G N 0.739 109.086 108.800 -0.753 0.000 2.408 95 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.217 95 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.217 95 G C 1.782 176.124 174.900 -0.930 0.000 1.150 95 G CA 0.841 45.169 45.100 -1.288 0.000 0.776 95 G HN 0.582 nan 8.290 nan 0.000 0.542 96 A N 0.398 122.839 122.820 -0.631 0.000 1.929 96 A HA 0.213 4.533 4.320 -0.000 0.000 0.216 96 A C 2.107 179.756 177.584 0.108 0.000 1.176 96 A CA 1.152 53.089 52.037 -0.166 0.000 0.628 96 A CB -0.399 18.473 19.000 -0.214 0.000 0.816 96 A HN 0.238 nan 8.150 nan 0.000 0.444 97 F N -0.106 119.787 119.950 -0.096 0.000 2.146 97 F HA -0.066 4.461 4.527 -0.000 0.000 0.298 97 F C 2.474 178.334 175.800 0.100 0.000 1.096 97 F CA 0.582 58.594 58.000 0.019 0.000 1.275 97 F CB -1.230 37.684 39.000 -0.143 0.000 1.008 97 F HN 0.025 nan 8.300 nan 0.000 0.480 98 V N -0.735 119.278 119.914 0.164 0.000 2.358 98 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 98 V C 2.376 178.556 176.094 0.142 0.000 1.047 98 V CA 1.907 64.266 62.300 0.100 0.000 1.035 98 V CB -0.953 30.880 31.823 0.017 0.000 0.658 98 V HN 0.276 nan 8.190 nan 0.000 0.452 99 S N -1.093 114.722 115.700 0.191 0.000 2.359 99 S HA -0.251 4.219 4.470 -0.000 0.000 0.224 99 S C 1.642 176.411 174.600 0.281 0.000 1.035 99 S CA 1.735 60.103 58.200 0.279 0.000 1.018 99 S CB -0.472 62.956 63.200 0.380 0.000 0.876 99 S HN 0.770 nan 8.310 nan 0.000 0.448 100 W N 2.404 123.812 121.300 0.180 0.000 2.338 100 W HA -0.203 4.457 4.660 0.000 0.000 0.304 100 W C 2.460 179.076 176.519 0.162 0.000 1.212 100 W CA 1.465 58.910 57.345 0.166 0.000 1.264 100 W CB -0.569 28.999 29.460 0.179 0.000 1.142 100 W HN 0.354 nan 8.180 nan 0.000 0.512 101 A N 0.923 124.052 122.820 0.515 0.000 1.835 101 A HA -0.226 4.094 4.320 -0.000 0.000 0.215 101 A C 2.164 179.789 177.584 0.069 0.000 1.199 101 A CA 1.953 54.226 52.037 0.392 0.000 0.615 101 A CB -1.356 17.855 19.000 0.352 0.000 0.838 101 A HN 0.300 nan 8.150 nan 0.000 0.444 102 L N -0.831 120.322 121.223 -0.117 0.000 2.129 102 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 102 L C 2.784 179.430 176.870 -0.374 0.000 1.087 102 L CA 1.809 56.385 54.840 -0.440 0.000 0.757 102 L CB -0.445 40.950 42.059 -1.105 0.000 0.896 102 L HN 0.543 nan 8.230 nan 0.000 0.434 103 R N 0.480 120.866 120.500 -0.191 0.000 2.115 103 R HA -0.155 4.185 4.340 -0.000 0.000 0.230 103 R C 1.989 178.269 176.300 -0.034 0.000 1.111 103 R CA 1.287 57.375 56.100 -0.019 0.000 0.976 103 R CB -0.032 30.233 30.300 -0.059 0.000 0.870 103 R HN 0.416 nan 8.270 nan 0.000 0.445 104 E N -0.049 120.094 120.200 -0.095 0.000 2.150 104 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 104 E C 1.959 178.591 176.600 0.052 0.000 0.985 104 E CA 1.225 57.597 56.400 -0.046 0.000 0.814 104 E CB 0.125 29.812 29.700 -0.021 0.000 0.752 104 E HN 0.165 nan 8.360 nan 0.000 0.466 105 V N 1.939 121.887 119.914 0.057 0.000 2.392 105 V HA -0.266 3.854 4.120 -0.000 0.000 0.249 105 V C 2.077 178.260 176.094 0.148 0.000 1.059 105 V CA 1.862 64.233 62.300 0.118 0.000 1.051 105 V CB -0.460 31.349 31.823 -0.023 0.000 0.658 105 V HN 0.252 nan 8.190 nan 0.000 0.455 106 E N -0.044 120.217 120.200 0.102 0.000 2.047 106 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 106 E C 2.201 178.795 176.600 -0.010 0.000 0.987 106 E CA 1.404 57.870 56.400 0.109 0.000 0.799 106 E CB -0.217 29.619 29.700 0.226 0.000 0.752 106 E HN 0.547 nan 8.360 nan 0.000 0.449 107 I N 0.982 121.520 120.570 -0.053 0.000 2.423 107 I HA -0.320 3.850 4.170 -0.000 0.000 0.254 107 I C 2.416 178.501 176.117 -0.055 0.000 1.151 107 I CA 0.577 61.788 61.300 -0.148 0.000 1.421 107 I CB -0.312 37.643 38.000 -0.075 0.000 1.079 107 I HN 0.237 nan 8.210 nan 0.000 0.431 108 C N 0.524 119.843 119.300 0.032 0.000 2.453 108 C HA -0.107 4.353 4.460 -0.000 0.000 0.277 108 C C 2.904 177.899 174.990 0.008 0.000 1.262 108 C CA 0.724 59.762 59.018 0.033 0.000 1.718 108 C CB -1.025 26.801 27.740 0.143 0.000 2.031 108 C HN 0.431 nan 8.230 nan 0.000 0.480 109 R N 0.815 121.370 120.500 0.092 0.000 2.152 109 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 109 R C 2.198 178.517 176.300 0.032 0.000 1.117 109 R CA 1.100 57.249 56.100 0.080 0.000 0.981 109 R CB -0.227 30.156 30.300 0.140 0.000 0.870 109 R HN 0.534 nan 8.270 nan 0.000 0.451 110 K N 0.608 121.005 120.400 -0.004 0.000 2.103 110 K HA -0.029 4.291 4.320 -0.000 0.000 0.204 110 K C 1.368 177.994 176.600 0.044 0.000 1.052 110 K CA 0.947 57.237 56.287 0.005 0.000 0.945 110 K CB 0.180 32.638 32.500 -0.070 0.000 0.722 110 K HN 0.143 nan 8.250 nan 0.000 0.443 111 L N -0.034 121.199 121.223 0.016 0.000 2.591 111 L HA 0.175 4.515 4.340 -0.000 0.000 0.228 111 L C 0.807 177.686 176.870 0.015 0.000 1.133 111 L CA 0.304 55.162 54.840 0.029 0.000 0.880 111 L CB 0.216 42.257 42.059 -0.031 0.000 1.033 111 L HN 0.439 nan 8.230 nan 0.000 0.450 112 G N 1.967 110.763 108.800 -0.007 0.000 2.305 112 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.287 112 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.287 112 G C 0.226 175.080 174.900 -0.077 0.000 1.036 112 G CA 0.875 45.956 45.100 -0.031 0.000 0.887 112 G HN 0.525 nan 8.290 nan 0.000 0.505 113 I N -3.005 117.491 120.570 -0.123 0.000 3.449 113 I HA 0.946 5.116 4.170 -0.000 0.000 0.294 113 I C 1.072 177.033 176.117 -0.259 0.000 1.163 113 I CA -1.021 60.195 61.300 -0.141 0.000 1.010 113 I CB 1.040 38.981 38.000 -0.098 0.000 1.307 113 I HN 0.158 nan 8.210 nan 0.000 0.518 114 G N 0.100 108.810 108.800 -0.150 0.000 2.653 114 G HA2 0.222 4.182 3.960 -0.000 0.000 0.265 114 G HA3 0.222 4.182 3.960 -0.000 0.000 0.265 114 G C -0.757 174.031 174.900 -0.187 0.000 1.237 114 G CA -0.242 44.792 45.100 -0.109 0.000 0.946 114 G HN 0.685 nan 8.290 nan 0.000 0.522 115 Y N -1.057 119.293 120.300 0.083 0.000 2.636 115 Y HA 0.217 4.767 4.550 -0.000 0.000 0.260 115 Y C 1.992 177.930 175.900 0.064 0.000 1.177 115 Y CA -0.376 57.751 58.100 0.046 0.000 1.209 115 Y CB -0.073 38.379 38.460 -0.013 0.000 1.166 115 Y HN 0.585 nan 8.280 nan 0.000 0.531 116 H N -0.436 118.721 119.070 0.144 0.000 2.352 116 H HA -0.170 4.386 4.556 -0.000 0.000 0.299 116 H C 2.046 177.522 175.328 0.247 0.000 1.097 116 H CA 2.205 58.347 56.048 0.156 0.000 1.311 116 H CB -0.243 29.555 29.762 0.061 0.000 1.377 116 H HN 0.315 nan 8.280 nan 0.000 0.504 117 I N 0.793 121.554 120.570 0.319 0.000 2.076 117 I HA -0.199 3.971 4.170 -0.000 0.000 0.237 117 I C -0.332 175.964 176.117 0.299 0.000 1.059 117 I CA 1.261 62.712 61.300 0.252 0.000 1.317 117 I CB -1.252 36.850 38.000 0.170 0.000 1.037 117 I HN 0.292 nan 8.210 nan 0.000 0.398 118 P HA -0.233 nan 4.420 nan 0.000 0.219 118 P C 1.771 179.291 177.300 0.366 0.000 1.146 118 P CA 1.657 64.963 63.100 0.343 0.000 0.808 118 P CB -0.243 31.618 31.700 0.267 0.000 0.779 119 F N 1.622 121.696 119.950 0.207 0.000 2.146 119 F HA -0.014 4.513 4.527 0.000 0.000 0.298 119 F C 2.381 178.344 175.800 0.271 0.000 1.096 119 F CA 1.582 59.697 58.000 0.192 0.000 1.275 119 F CB -0.807 38.265 39.000 0.120 0.000 1.008 119 F HN -0.079 nan 8.300 nan 0.000 0.480 120 A N 0.060 123.034 122.820 0.257 0.000 1.930 120 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 120 A C 2.114 179.828 177.584 0.216 0.000 1.175 120 A CA 1.463 53.569 52.037 0.115 0.000 0.627 120 A CB -1.546 17.540 19.000 0.143 0.000 0.815 120 A HN 0.526 nan 8.150 nan 0.000 0.443 121 F N 1.397 121.406 119.950 0.098 0.000 2.102 121 F HA -0.081 4.446 4.527 -0.000 0.000 0.298 121 F C 2.466 178.305 175.800 0.065 0.000 1.105 121 F CA 0.904 58.954 58.000 0.082 0.000 1.239 121 F CB -0.895 38.173 39.000 0.114 0.000 0.991 121 F HN 0.245 nan 8.300 nan 0.000 0.474 122 A N -0.378 122.391 122.820 -0.085 0.000 2.093 122 A HA -0.244 4.076 4.320 -0.000 0.000 0.222 122 A C 2.089 179.524 177.584 -0.249 0.000 1.162 122 A CA 1.760 53.636 52.037 -0.267 0.000 0.655 122 A CB -1.614 17.275 19.000 -0.184 0.000 0.805 122 A HN 0.438 nan 8.150 nan 0.000 0.461 123 F N -0.344 119.450 119.950 -0.259 0.000 2.259 123 F HA 0.018 4.545 4.527 -0.000 0.000 0.298 123 F C 2.636 178.371 175.800 -0.109 0.000 1.088 123 F CA 0.749 58.646 58.000 -0.172 0.000 1.358 123 F CB -0.384 38.526 39.000 -0.150 0.000 1.040 123 F HN 0.270 nan 8.300 nan 0.000 0.505 124 A N 0.209 123.043 122.820 0.023 0.000 1.872 124 A HA -0.095 4.225 4.320 -0.000 0.000 0.214 124 A C 2.229 179.741 177.584 -0.120 0.000 1.187 124 A CA 1.287 53.318 52.037 -0.010 0.000 0.614 124 A CB -1.028 17.998 19.000 0.044 0.000 0.826 124 A HN 0.323 nan 8.150 nan 0.000 0.442 125 I N -0.666 119.694 120.570 -0.350 0.000 2.315 125 I HA -0.265 3.905 4.170 -0.000 0.000 0.251 125 I C 2.402 178.503 176.117 -0.027 0.000 1.125 125 I CA 1.208 62.354 61.300 -0.257 0.000 1.392 125 I CB -0.249 37.508 38.000 -0.405 0.000 1.065 125 I HN 0.349 nan 8.210 nan 0.000 0.424 126 L N 0.784 121.960 121.223 -0.078 0.000 2.141 126 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 126 L C 2.560 179.471 176.870 0.069 0.000 1.094 126 L CA 1.807 56.645 54.840 -0.004 0.000 0.763 126 L CB -0.525 41.450 42.059 -0.140 0.000 0.908 126 L HN 0.166 nan 8.230 nan 0.000 0.437 127 A N -1.320 121.541 122.820 0.067 0.000 1.898 127 A HA -0.279 4.041 4.320 -0.000 0.000 0.216 127 A C 2.257 179.938 177.584 0.162 0.000 1.181 127 A CA 1.729 53.833 52.037 0.112 0.000 0.620 127 A CB -1.101 17.974 19.000 0.125 0.000 0.819 127 A HN 0.598 nan 8.150 nan 0.000 0.442 128 Y N 0.618 120.950 120.300 0.053 0.000 2.181 128 Y HA -0.117 4.433 4.550 -0.000 0.000 0.288 128 Y C 1.836 177.780 175.900 0.074 0.000 1.146 128 Y CA 1.751 59.920 58.100 0.116 0.000 1.164 128 Y CB -0.284 38.241 38.460 0.108 0.000 0.982 128 Y HN 0.191 nan 8.280 nan 0.000 0.515 129 L N -0.711 120.447 121.223 -0.108 0.000 2.362 129 L HA -0.168 4.172 4.340 -0.000 0.000 0.219 129 L C 2.126 178.686 176.870 -0.516 0.000 1.134 129 L CA 1.387 55.961 54.840 -0.444 0.000 0.807 129 L CB -0.738 41.058 42.059 -0.438 0.000 0.927 129 L HN 0.259 nan 8.230 nan 0.000 0.447 130 T N 0.190 114.698 114.554 -0.077 0.000 2.770 130 T HA -0.079 4.271 4.350 -0.000 0.000 0.263 130 T C 1.993 176.754 174.700 0.101 0.000 1.039 130 T CA 1.007 63.200 62.100 0.156 0.000 1.142 130 T CB -0.055 68.938 68.868 0.208 0.000 0.868 130 T HN 0.195 nan 8.240 nan 0.000 0.435 131 L N 1.301 122.583 121.223 0.098 0.000 2.072 131 L HA -0.006 4.334 4.340 -0.000 0.000 0.205 131 L C 2.688 179.636 176.870 0.130 0.000 1.079 131 L CA 1.076 56.035 54.840 0.198 0.000 0.752 131 L CB -0.635 41.609 42.059 0.309 0.000 0.906 131 L HN 0.253 nan 8.230 nan 0.000 0.436 132 V N -3.816 116.043 119.914 -0.091 0.000 3.506 132 V HA 0.033 4.153 4.120 -0.000 0.000 0.263 132 V C 1.546 177.680 176.094 0.067 0.000 1.203 132 V CA 0.623 62.883 62.300 -0.067 0.000 1.133 132 V CB 0.516 32.098 31.823 -0.402 0.000 0.802 132 V HN 0.330 nan 8.190 nan 0.000 0.459 133 L N -1.936 119.223 121.223 -0.106 0.000 2.775 133 L HA 0.495 4.835 4.340 -0.000 0.000 0.175 133 L C 2.038 178.897 176.870 -0.018 0.000 1.110 133 L CA 0.987 55.792 54.840 -0.059 0.000 0.862 133 L CB -0.260 41.570 42.059 -0.382 0.000 1.381 133 L HN 0.076 nan 8.230 nan 0.000 0.499 134 F N 0.900 120.902 119.950 0.086 0.000 2.102 134 F HA -0.063 4.464 4.527 -0.000 0.000 0.298 134 F C 2.815 178.647 175.800 0.054 0.000 1.105 134 F CA 1.813 59.846 58.000 0.056 0.000 1.239 134 F CB -1.057 37.962 39.000 0.031 0.000 0.991 134 F HN 0.089 nan 8.300 nan 0.000 0.474 135 R N 0.325 120.973 120.500 0.248 0.000 2.070 135 R HA -0.131 4.209 4.340 -0.000 0.000 0.233 135 R C -0.511 175.875 176.300 0.143 0.000 1.137 135 R CA 1.683 57.895 56.100 0.187 0.000 0.945 135 R CB -1.451 28.978 30.300 0.215 0.000 0.845 135 R HN 0.163 nan 8.270 nan 0.000 0.430 136 P HA -0.122 nan 4.420 nan 0.000 0.215 136 P C 1.346 178.595 177.300 -0.085 0.000 1.157 136 P CA 1.086 64.248 63.100 0.103 0.000 0.868 136 P CB 0.034 31.815 31.700 0.134 0.000 0.788 137 V N -1.145 118.692 119.914 -0.128 0.000 2.490 137 V HA -0.224 3.896 4.120 -0.000 0.000 0.250 137 V C 2.246 178.303 176.094 -0.062 0.000 1.061 137 V CA 1.770 63.962 62.300 -0.181 0.000 1.064 137 V CB -1.077 30.721 31.823 -0.041 0.000 0.670 137 V HN 0.143 nan 8.190 nan 0.000 0.461 138 M N -1.495 118.113 119.600 0.014 0.000 2.492 138 M HA 0.070 4.550 4.480 -0.000 0.000 0.262 138 M C 1.525 177.825 176.300 0.001 0.000 1.090 138 M CA 1.301 56.613 55.300 0.021 0.000 1.110 138 M CB 0.005 32.636 32.600 0.052 0.000 1.407 138 M HN 0.251 nan 8.290 nan 0.000 0.470 139 M N -0.424 119.178 119.600 0.004 0.000 2.560 139 M HA 0.252 4.732 4.480 -0.000 0.000 0.297 139 M C 0.702 177.065 176.300 0.104 0.000 1.201 139 M CA -0.196 55.105 55.300 0.002 0.000 0.973 139 M CB 0.398 32.914 32.600 -0.140 0.000 1.401 139 M HN 0.372 nan 8.290 nan 0.000 0.497 140 G N 2.229 111.024 108.800 -0.008 0.000 2.421 140 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.300 140 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.300 140 G C -0.126 174.709 174.900 -0.109 0.000 0.974 140 G CA 0.474 45.531 45.100 -0.072 0.000 1.062 140 G HN 0.787 nan 8.290 nan 0.000 0.514 141 A N -1.803 120.900 122.820 -0.195 0.000 2.549 141 A HA 0.505 4.825 4.320 -0.000 0.000 0.306 141 A C 0.235 177.634 177.584 -0.309 0.000 1.053 141 A CA 0.194 52.058 52.037 -0.289 0.000 0.892 141 A CB -0.159 18.677 19.000 -0.274 0.000 1.329 141 A HN 0.669 nan 8.150 nan 0.000 0.388 142 W N 2.028 123.292 121.300 -0.060 0.000 2.468 142 W HA 0.043 4.703 4.660 -0.000 0.000 0.262 142 W C 2.027 178.349 176.519 -0.328 0.000 1.241 142 W CA 1.149 58.410 57.345 -0.141 0.000 1.232 142 W CB 0.294 29.675 29.460 -0.133 0.000 1.124 142 W HN 0.934 nan 8.180 nan 0.000 0.597 143 G N -0.591 108.102 108.800 -0.179 0.000 2.498 143 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 143 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 143 G C 0.861 175.614 174.900 -0.245 0.000 1.119 143 G CA 0.607 45.530 45.100 -0.296 0.000 0.766 143 G HN 0.302 nan 8.290 nan 0.000 0.552 144 Y N 0.902 121.234 120.300 0.054 0.000 2.523 144 Y HA 0.494 5.044 4.550 -0.000 0.000 0.279 144 Y C 2.079 178.171 175.900 0.321 0.000 1.139 144 Y CA -0.790 57.421 58.100 0.185 0.000 1.296 144 Y CB -0.346 38.204 38.460 0.150 0.000 1.045 144 Y HN 0.249 nan 8.280 nan 0.000 0.538 145 A N 0.799 123.744 122.820 0.209 0.000 2.325 145 A HA 0.372 4.692 4.320 -0.000 0.000 0.260 145 A C -0.095 177.409 177.584 -0.133 0.000 1.133 145 A CA -0.397 51.680 52.037 0.066 0.000 0.801 145 A CB -0.387 18.552 19.000 -0.103 0.000 1.092 145 A HN 0.296 nan 8.150 nan 0.000 0.504 146 F N -0.996 118.597 119.950 -0.595 0.000 2.440 146 F HA 0.769 5.296 4.527 -0.000 0.000 0.328 146 F C -2.517 172.972 175.800 -0.518 0.000 1.070 146 F CA -3.177 54.167 58.000 -1.092 0.000 1.011 146 F CB 0.766 38.770 39.000 -1.659 0.000 1.226 146 F HN 0.297 nan 8.300 nan 0.000 0.491 147 P HA 0.158 nan 4.420 nan 0.000 0.284 147 P C -1.679 175.587 177.300 -0.057 0.000 1.258 147 P CA -0.272 62.590 63.100 -0.396 0.000 0.824 147 P CB 0.922 32.206 31.700 -0.695 0.000 1.038 148 Y N 1.027 121.325 120.300 -0.003 0.000 2.627 148 Y HA 0.574 5.124 4.550 0.000 0.000 0.347 148 Y C 1.311 177.172 175.900 -0.065 0.000 1.099 148 Y CA -0.349 57.751 58.100 0.001 0.000 1.408 148 Y CB -0.010 38.435 38.460 -0.024 0.000 1.247 148 Y HN 0.497 nan 8.280 nan 0.000 0.506 149 G N 1.997 110.842 108.800 0.075 0.000 2.755 149 G HA2 0.375 4.335 3.960 -0.000 0.000 0.297 149 G HA3 0.375 4.335 3.960 -0.000 0.000 0.297 149 G C 0.159 175.068 174.900 0.015 0.000 1.441 149 G CA -0.766 44.357 45.100 0.039 0.000 0.964 149 G HN 0.209 nan 8.290 nan 0.000 0.540 150 I N -0.230 120.325 120.570 -0.024 0.000 2.091 150 I HA -0.124 4.046 4.170 -0.000 0.000 0.239 150 I C 2.021 178.113 176.117 -0.041 0.000 1.061 150 I CA 1.765 62.970 61.300 -0.158 0.000 1.317 150 I CB -0.841 36.976 38.000 -0.305 0.000 1.031 150 I HN 0.736 nan 8.210 nan 0.000 0.401 151 W N 0.518 121.952 121.300 0.223 0.000 2.630 151 W HA -0.036 4.624 4.660 0.000 0.000 0.271 151 W C 2.804 179.448 176.519 0.209 0.000 1.244 151 W CA 0.995 58.461 57.345 0.202 0.000 1.353 151 W CB -0.930 28.611 29.460 0.134 0.000 1.080 151 W HN 0.172 nan 8.180 nan 0.000 0.594 152 T N -0.766 114.027 114.554 0.398 0.000 2.803 152 T HA -0.332 4.018 4.350 -0.000 0.000 0.269 152 T C 1.806 176.696 174.700 0.317 0.000 1.052 152 T CA 1.981 64.264 62.100 0.306 0.000 1.136 152 T CB -0.640 68.316 68.868 0.147 0.000 0.864 152 T HN 0.398 nan 8.240 nan 0.000 0.467 153 H N 0.864 120.032 119.070 0.163 0.000 2.470 153 H HA 0.173 4.729 4.556 -0.000 0.000 0.289 153 H C 2.109 177.574 175.328 0.227 0.000 1.033 153 H CA 0.724 56.881 56.048 0.182 0.000 1.331 153 H CB -0.640 29.201 29.762 0.131 0.000 1.414 153 H HN 0.401 nan 8.280 nan 0.000 0.545 154 L N 0.633 121.813 121.223 -0.072 0.000 2.291 154 L HA -0.086 4.254 4.340 -0.000 0.000 0.214 154 L C 1.765 178.715 176.870 0.134 0.000 1.120 154 L CA 0.964 55.759 54.840 -0.074 0.000 0.799 154 L CB -0.216 41.874 42.059 0.051 0.000 0.925 154 L HN 0.165 nan 8.230 nan 0.000 0.446 155 D N -0.558 119.980 120.400 0.229 0.000 2.117 155 D HA -0.227 4.413 4.640 -0.000 0.000 0.198 155 D C 1.729 178.172 176.300 0.238 0.000 0.982 155 D CA 1.017 55.153 54.000 0.228 0.000 0.828 155 D CB -0.222 40.733 40.800 0.259 0.000 0.967 155 D HN 0.384 nan 8.370 nan 0.000 0.464 156 W N 1.649 123.013 121.300 0.108 0.000 2.342 156 W HA -0.225 4.435 4.660 0.000 0.000 0.297 156 W C 1.953 178.501 176.519 0.048 0.000 1.213 156 W CA 1.309 58.721 57.345 0.110 0.000 1.251 156 W CB -0.108 29.453 29.460 0.168 0.000 1.136 156 W HN -0.229 nan 8.180 nan 0.000 0.526 157 V N -0.122 119.973 119.914 0.301 0.000 2.270 157 V HA -0.321 3.799 4.120 -0.000 0.000 0.245 157 V C 2.410 178.411 176.094 -0.156 0.000 1.043 157 V CA 2.178 64.496 62.300 0.030 0.000 1.014 157 V CB -1.531 30.343 31.823 0.086 0.000 0.645 157 V HN 0.178 nan 8.190 nan 0.000 0.447 158 S N 0.305 115.998 115.700 -0.012 0.000 2.365 158 S HA -0.231 4.239 4.470 -0.000 0.000 0.225 158 S C 1.908 176.560 174.600 0.086 0.000 1.039 158 S CA 1.956 60.197 58.200 0.069 0.000 1.033 158 S CB -0.444 62.849 63.200 0.155 0.000 0.887 158 S HN 0.658 nan 8.310 nan 0.000 0.447 159 N N 0.678 119.367 118.700 -0.018 0.000 2.092 159 N HA -0.031 4.709 4.740 -0.000 0.000 0.189 159 N C 1.913 177.315 175.510 -0.180 0.000 1.040 159 N CA 1.578 54.598 53.050 -0.051 0.000 0.845 159 N CB -1.354 37.096 38.487 -0.062 0.000 1.017 159 N HN 0.292 nan 8.380 nan 0.000 0.426 160 T N 0.731 115.027 114.554 -0.431 0.000 2.685 160 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 160 T C 1.842 176.331 174.700 -0.351 0.000 1.034 160 T CA 1.689 63.478 62.100 -0.517 0.000 1.149 160 T CB -0.797 67.382 68.868 -1.149 0.000 0.860 160 T HN 0.457 nan 8.240 nan 0.000 0.449 161 G N 0.019 108.530 108.800 -0.482 0.000 2.524 161 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.215 161 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.215 161 G C 1.104 175.911 174.900 -0.155 0.000 1.239 161 G CA 0.416 45.161 45.100 -0.591 0.000 0.798 161 G HN 0.481 nan 8.290 nan 0.000 0.557 162 Y N 1.754 122.012 120.300 -0.070 0.000 2.651 162 Y HA -0.062 4.489 4.550 0.000 0.000 0.293 162 Y C 3.108 178.978 175.900 -0.050 0.000 1.151 162 Y CA 1.253 59.348 58.100 -0.008 0.000 1.362 162 Y CB -0.580 37.859 38.460 -0.035 0.000 0.973 162 Y HN 0.124 nan 8.280 nan 0.000 0.561 163 T N -1.481 113.047 114.554 -0.043 0.000 2.962 163 T HA -0.168 4.182 4.350 -0.000 0.000 0.270 163 T C 0.440 174.803 174.700 -0.563 0.000 1.088 163 T CA 1.264 63.147 62.100 -0.363 0.000 1.127 163 T CB -0.318 68.159 68.868 -0.650 0.000 0.883 163 T HN 0.385 nan 8.240 nan 0.000 0.493 164 Y N 0.443 120.865 120.300 0.203 0.000 2.660 164 Y HA 0.484 5.034 4.550 0.000 0.000 0.254 164 Y C 1.517 177.620 175.900 0.338 0.000 1.176 164 Y CA -0.385 57.885 58.100 0.283 0.000 1.195 164 Y CB 0.099 38.850 38.460 0.484 0.000 1.190 164 Y HN 0.287 nan 8.280 nan 0.000 0.535 165 G N 1.168 110.170 108.800 0.336 0.000 2.488 165 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.237 165 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.237 165 G C -0.559 174.547 174.900 0.343 0.000 1.209 165 G CA -0.427 44.870 45.100 0.329 0.000 0.929 165 G HN 0.304 nan 8.290 nan 0.000 0.578 166 N N 1.099 120.001 118.700 0.337 0.000 2.402 166 N HA 0.352 5.092 4.740 -0.000 0.000 0.252 166 N C 1.034 176.735 175.510 0.319 0.000 1.118 166 N CA -0.326 52.867 53.050 0.239 0.000 0.945 166 N CB 0.061 38.757 38.487 0.348 0.000 1.147 166 N HN 0.443 nan 8.380 nan 0.000 0.495 167 F N 3.277 123.168 119.950 -0.099 0.000 2.287 167 F HA -0.157 4.370 4.527 -0.000 0.000 0.301 167 F C 1.732 177.397 175.800 -0.225 0.000 1.069 167 F CA 1.261 59.164 58.000 -0.162 0.000 1.372 167 F CB -0.338 38.423 39.000 -0.398 0.000 1.056 167 F HN 0.747 nan 8.300 nan 0.000 0.523 168 H N -2.803 116.213 119.070 -0.091 0.000 2.496 168 H HA -0.267 4.289 4.556 -0.000 0.000 0.296 168 H C 1.440 176.561 175.328 -0.346 0.000 1.107 168 H CA 1.444 57.378 56.048 -0.190 0.000 1.263 168 H CB -0.186 29.464 29.762 -0.187 0.000 1.369 168 H HN 0.319 nan 8.280 nan 0.000 0.541 169 Y N -0.016 120.304 120.300 0.033 0.000 2.523 169 Y HA -0.035 4.515 4.550 0.000 0.000 0.279 169 Y C 1.183 176.999 175.900 -0.139 0.000 1.139 169 Y CA -0.268 57.927 58.100 0.158 0.000 1.296 169 Y CB 0.135 38.857 38.460 0.437 0.000 1.045 169 Y HN 0.128 nan 8.280 nan 0.000 0.538 170 N N 3.008 121.223 118.700 -0.808 0.000 2.434 170 N HA -0.048 4.692 4.740 -0.000 0.000 0.268 170 N C -1.673 173.286 175.510 -0.918 0.000 1.256 170 N CA -1.127 50.858 53.050 -1.775 0.000 0.914 170 N CB 0.999 38.196 38.487 -2.149 0.000 1.088 170 N HN 0.086 nan 8.380 nan 0.000 0.478 171 P HA -0.163 nan 4.420 nan 0.000 0.215 171 P C 0.791 177.875 177.300 -0.359 0.000 1.153 171 P CA 1.378 64.182 63.100 -0.493 0.000 0.853 171 P CB 0.095 31.315 31.700 -0.800 0.000 0.788 172 A N -0.565 122.002 122.820 -0.422 0.000 2.067 172 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 172 A C 2.399 179.924 177.584 -0.098 0.000 1.158 172 A CA 1.231 53.177 52.037 -0.152 0.000 0.661 172 A CB -1.835 17.107 19.000 -0.096 0.000 0.801 172 A HN 0.261 nan 8.150 nan 0.000 0.452 173 H N -0.446 118.418 119.070 -0.344 0.000 2.395 173 H HA -0.002 4.554 4.556 0.000 0.000 0.299 173 H C 1.912 177.124 175.328 -0.193 0.000 1.070 173 H CA 1.737 57.634 56.048 -0.252 0.000 1.356 173 H CB -0.062 29.442 29.762 -0.430 0.000 1.401 173 H HN 0.490 nan 8.280 nan 0.000 0.524 174 M N 0.000 119.508 119.600 -0.153 0.000 2.077 174 M HA -0.145 4.335 4.480 -0.000 0.000 0.261 174 M C 2.614 178.779 176.300 -0.225 0.000 1.070 174 M CA 1.421 56.611 55.300 -0.184 0.000 1.125 174 M CB -0.284 32.231 32.600 -0.142 0.000 1.339 174 M HN 0.169 nan 8.290 nan 0.000 0.409 175 I N 0.509 120.940 120.570 -0.231 0.000 2.151 175 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 175 I C 2.782 178.775 176.117 -0.207 0.000 1.080 175 I CA 1.374 62.469 61.300 -0.342 0.000 1.339 175 I CB -0.636 37.048 38.000 -0.526 0.000 1.039 175 I HN 0.300 nan 8.210 nan 0.000 0.409 176 A N 1.137 123.935 122.820 -0.035 0.000 1.865 176 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 176 A C 2.296 179.952 177.584 0.121 0.000 1.191 176 A CA 1.754 53.903 52.037 0.186 0.000 0.623 176 A CB -0.942 18.154 19.000 0.161 0.000 0.826 176 A HN 0.392 nan 8.150 nan 0.000 0.444 177 I N -0.172 120.289 120.570 -0.182 0.000 2.208 177 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 177 I C 2.742 178.610 176.117 -0.416 0.000 1.097 177 I CA 1.447 62.499 61.300 -0.413 0.000 1.363 177 I CB -0.358 37.274 38.000 -0.614 0.000 1.051 177 I HN 0.260 nan 8.210 nan 0.000 0.413 178 S N 0.705 116.237 115.700 -0.279 0.000 2.359 178 S HA -0.202 4.268 4.470 -0.000 0.000 0.223 178 S C 1.853 176.372 174.600 -0.135 0.000 1.039 178 S CA 1.661 59.729 58.200 -0.220 0.000 1.042 178 S CB -0.482 62.501 63.200 -0.362 0.000 0.915 178 S HN 0.260 nan 8.310 nan 0.000 0.439 179 F N 0.712 120.610 119.950 -0.086 0.000 2.126 179 F HA -0.066 4.461 4.527 0.000 0.000 0.299 179 F C 1.992 177.742 175.800 -0.083 0.000 1.096 179 F CA 0.846 58.795 58.000 -0.085 0.000 1.255 179 F CB -0.868 38.066 39.000 -0.109 0.000 0.997 179 F HN 0.123 nan 8.300 nan 0.000 0.479 180 F N -0.873 119.130 119.950 0.089 0.000 2.095 180 F HA -0.256 4.271 4.527 0.000 0.000 0.298 180 F C 2.320 178.210 175.800 0.149 0.000 1.104 180 F CA 1.428 59.452 58.000 0.039 0.000 1.232 180 F CB -0.926 38.001 39.000 -0.122 0.000 0.987 180 F HN -0.134 nan 8.300 nan 0.000 0.475 181 F N 0.130 120.207 119.950 0.212 0.000 2.102 181 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 181 F C 2.645 178.487 175.800 0.070 0.000 1.105 181 F CA 1.604 59.668 58.000 0.107 0.000 1.239 181 F CB -1.810 37.214 39.000 0.041 0.000 0.991 181 F HN -0.124 nan 8.300 nan 0.000 0.474 182 T N -0.291 114.414 114.554 0.252 0.000 2.720 182 T HA -0.256 4.094 4.350 -0.000 0.000 0.268 182 T C 1.805 176.580 174.700 0.124 0.000 1.037 182 T CA 1.707 63.890 62.100 0.138 0.000 1.144 182 T CB -0.593 68.324 68.868 0.082 0.000 0.864 182 T HN 0.211 nan 8.240 nan 0.000 0.444 183 N N 1.147 119.924 118.700 0.128 0.000 2.061 183 N HA -0.115 4.625 4.740 -0.000 0.000 0.193 183 N C 1.882 177.450 175.510 0.097 0.000 1.030 183 N CA 1.574 54.672 53.050 0.080 0.000 0.856 183 N CB -0.367 38.135 38.487 0.026 0.000 1.023 183 N HN 0.369 nan 8.380 nan 0.000 0.424 184 A N 0.620 123.529 122.820 0.147 0.000 1.930 184 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 184 A C 2.285 179.931 177.584 0.104 0.000 1.175 184 A CA 0.970 53.088 52.037 0.135 0.000 0.627 184 A CB -0.857 18.246 19.000 0.172 0.000 0.815 184 A HN 0.462 nan 8.150 nan 0.000 0.443 185 L N -0.566 120.719 121.223 0.102 0.000 1.989 185 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 185 L C 2.904 179.827 176.870 0.089 0.000 1.071 185 L CA 1.729 56.620 54.840 0.085 0.000 0.749 185 L CB -0.561 41.545 42.059 0.077 0.000 0.890 185 L HN 0.426 nan 8.230 nan 0.000 0.431 186 A N -0.172 122.693 122.820 0.075 0.000 1.883 186 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 186 A C 2.150 179.776 177.584 0.070 0.000 1.186 186 A CA 2.093 54.162 52.037 0.054 0.000 0.624 186 A CB -0.940 18.071 19.000 0.019 0.000 0.822 186 A HN 0.489 nan 8.150 nan 0.000 0.444 187 L N -0.427 120.838 121.223 0.069 0.000 2.046 187 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 187 L C 2.729 179.661 176.870 0.104 0.000 1.077 187 L CA 2.056 56.947 54.840 0.086 0.000 0.747 187 L CB -0.690 41.413 42.059 0.074 0.000 0.896 187 L HN 0.382 nan 8.230 nan 0.000 0.432 188 A N -0.273 122.602 122.820 0.092 0.000 1.859 188 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 188 A C 2.241 179.882 177.584 0.096 0.000 1.198 188 A CA 2.290 54.377 52.037 0.082 0.000 0.629 188 A CB -1.066 17.980 19.000 0.077 0.000 0.830 188 A HN 0.479 nan 8.150 nan 0.000 0.446 189 L N -1.748 119.557 121.223 0.137 0.000 1.989 189 L HA -0.254 4.086 4.340 -0.000 0.000 0.211 189 L C 2.713 179.684 176.870 0.169 0.000 1.071 189 L CA 2.070 57.032 54.840 0.205 0.000 0.749 189 L CB -0.921 41.317 42.059 0.298 0.000 0.890 189 L HN 0.677 nan 8.230 nan 0.000 0.431 190 H N 0.079 119.175 119.070 0.043 0.000 2.319 190 H HA -0.170 4.385 4.556 -0.000 0.000 0.297 190 H C 2.055 177.388 175.328 0.009 0.000 1.097 190 H CA 1.906 57.949 56.048 -0.008 0.000 1.285 190 H CB -0.438 29.267 29.762 -0.095 0.000 1.368 190 H HN 0.267 nan 8.280 nan 0.000 0.495 191 G N -0.525 108.240 108.800 -0.057 0.000 2.408 191 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 191 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 191 G C 1.867 176.703 174.900 -0.105 0.000 1.150 191 G CA 0.799 45.835 45.100 -0.106 0.000 0.776 191 G HN 0.628 nan 8.290 nan 0.000 0.542 192 A N -0.001 122.788 122.820 -0.051 0.000 2.014 192 A HA 0.224 4.544 4.320 -0.000 0.000 0.218 192 A C 2.283 179.801 177.584 -0.111 0.000 1.163 192 A CA 1.280 53.280 52.037 -0.062 0.000 0.652 192 A CB -0.257 18.728 19.000 -0.024 0.000 0.808 192 A HN 0.358 nan 8.150 nan 0.000 0.449 193 L N -0.337 120.832 121.223 -0.089 0.000 2.044 193 L HA -0.067 4.273 4.340 -0.000 0.000 0.205 193 L C 2.412 179.198 176.870 -0.141 0.000 1.075 193 L CA 1.656 56.434 54.840 -0.103 0.000 0.747 193 L CB -0.346 41.761 42.059 0.079 0.000 0.903 193 L HN 0.150 nan 8.230 nan 0.000 0.435 194 V N -0.390 119.414 119.914 -0.185 0.000 2.407 194 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 194 V C 2.466 178.487 176.094 -0.121 0.000 1.055 194 V CA 1.880 64.085 62.300 -0.158 0.000 1.049 194 V CB -0.530 31.161 31.823 -0.221 0.000 0.662 194 V HN 0.398 nan 8.190 nan 0.000 0.455 195 L N 0.730 121.878 121.223 -0.124 0.000 2.056 195 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 195 L C 2.663 179.470 176.870 -0.105 0.000 1.078 195 L CA 1.772 56.554 54.840 -0.097 0.000 0.749 195 L CB -0.644 41.366 42.059 -0.081 0.000 0.901 195 L HN 0.546 nan 8.230 nan 0.000 0.433 196 S N -0.423 115.194 115.700 -0.138 0.000 2.474 196 S HA -0.044 4.426 4.470 -0.000 0.000 0.235 196 S C 1.868 176.376 174.600 -0.153 0.000 0.997 196 S CA 0.699 58.802 58.200 -0.162 0.000 0.949 196 S CB -0.093 62.957 63.200 -0.249 0.000 0.766 196 S HN 0.351 nan 8.310 nan 0.000 0.517 197 A N 1.426 124.166 122.820 -0.135 0.000 1.924 197 A HA 0.706 5.026 4.320 -0.000 0.000 0.211 197 A C 2.370 179.893 177.584 -0.102 0.000 1.198 197 A CA 0.736 52.702 52.037 -0.118 0.000 0.657 197 A CB -1.111 17.839 19.000 -0.083 0.000 0.852 197 A HN 0.746 nan 8.150 nan 0.000 0.454 198 A N -0.339 122.431 122.820 -0.084 0.000 2.066 198 A HA 0.038 4.358 4.320 -0.000 0.000 0.218 198 A C 0.747 178.291 177.584 -0.066 0.000 1.157 198 A CA 0.687 52.683 52.037 -0.068 0.000 0.670 198 A CB -0.161 18.806 19.000 -0.056 0.000 0.804 198 A HN 0.437 nan 8.150 nan 0.000 0.453 199 N N 0.740 119.395 118.700 -0.074 0.000 2.841 199 N HA 0.251 4.991 4.740 -0.000 0.000 0.257 199 N C -3.017 172.447 175.510 -0.077 0.000 1.396 199 N CA -0.834 52.176 53.050 -0.066 0.000 0.823 199 N CB 1.687 40.139 38.487 -0.057 0.000 1.162 199 N HN 0.342 nan 8.380 nan 0.000 0.503 200 P HA 0.169 nan 4.420 nan 0.000 0.289 200 P C -0.086 177.176 177.300 -0.063 0.000 1.299 200 P CA -0.302 62.747 63.100 -0.085 0.000 0.766 200 P CB 1.393 33.032 31.700 -0.102 0.000 1.226 201 E N -0.150 120.017 120.200 -0.055 0.000 2.467 201 E HA -0.056 4.294 4.350 -0.000 0.000 0.264 201 E C 0.523 177.102 176.600 -0.035 0.000 1.020 201 E CA 0.207 56.584 56.400 -0.039 0.000 0.945 201 E CB 0.230 29.912 29.700 -0.029 0.000 0.942 201 E HN 0.283 nan 8.360 nan 0.000 0.449 202 K N 0.866 121.249 120.400 -0.028 0.000 2.550 202 K HA -0.151 4.169 4.320 -0.000 0.000 0.280 202 K C 0.994 177.581 176.600 -0.023 0.000 0.987 202 K CA 1.100 57.373 56.287 -0.024 0.000 1.048 202 K CB -0.025 32.464 32.500 -0.019 0.000 0.879 202 K HN 0.729 nan 8.250 nan 0.000 0.491 203 G N 3.144 111.930 108.800 -0.023 0.000 2.377 203 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.250 203 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.250 203 G C 0.027 174.912 174.900 -0.024 0.000 1.039 203 G CA 0.530 45.618 45.100 -0.020 0.000 0.625 203 G HN 0.622 nan 8.290 nan 0.000 0.526 204 K N 1.338 121.720 120.400 -0.030 0.000 2.180 204 K HA 0.379 4.699 4.320 -0.000 0.000 0.251 204 K C 0.511 177.083 176.600 -0.047 0.000 1.014 204 K CA -0.121 56.144 56.287 -0.037 0.000 0.913 204 K CB 0.525 32.999 32.500 -0.043 0.000 1.008 204 K HN 0.523 nan 8.250 nan 0.000 0.490 205 E N 0.966 121.135 120.200 -0.053 0.000 2.374 205 E HA 0.072 4.422 4.350 -0.000 0.000 0.260 205 E C -0.137 176.407 176.600 -0.093 0.000 1.101 205 E CA -0.337 56.027 56.400 -0.059 0.000 0.907 205 E CB 0.670 30.341 29.700 -0.048 0.000 1.014 205 E HN 0.335 nan 8.360 nan 0.000 0.427 206 M N 2.239 121.789 119.600 -0.084 0.000 2.284 206 M HA -0.014 4.466 4.480 -0.000 0.000 0.351 206 M C 0.201 176.406 176.300 -0.158 0.000 1.443 206 M CA 0.426 55.665 55.300 -0.100 0.000 1.031 206 M CB 0.285 32.844 32.600 -0.068 0.000 1.893 206 M HN 0.363 nan 8.290 nan 0.000 0.456 207 R N 1.569 121.934 120.500 -0.224 0.000 2.783 207 R HA 0.399 4.739 4.340 -0.000 0.000 0.276 207 R C -0.038 176.153 176.300 -0.181 0.000 1.223 207 R CA 0.341 56.194 56.100 -0.413 0.000 1.173 207 R CB 0.612 30.657 30.300 -0.425 0.000 1.157 207 R HN 0.793 nan 8.270 nan 0.000 0.600 208 T N -3.043 111.492 114.554 -0.033 0.000 2.907 208 T HA 0.410 4.760 4.350 -0.000 0.000 0.290 208 T C -2.089 172.707 174.700 0.159 0.000 1.066 208 T CA -1.786 60.386 62.100 0.120 0.000 1.012 208 T CB 1.925 70.906 68.868 0.188 0.000 1.184 208 T HN 0.367 nan 8.240 nan 0.000 0.522 209 P HA -0.076 nan 4.420 nan 0.000 0.219 209 P C 0.407 177.767 177.300 0.099 0.000 1.146 209 P CA 1.216 64.369 63.100 0.088 0.000 0.808 209 P CB -0.043 31.692 31.700 0.059 0.000 0.779 210 D N -0.665 119.795 120.400 0.100 0.000 2.097 210 D HA -0.166 4.474 4.640 -0.000 0.000 0.195 210 D C 1.940 178.254 176.300 0.024 0.000 0.989 210 D CA 1.268 55.288 54.000 0.033 0.000 0.827 210 D CB -1.048 39.741 40.800 -0.018 0.000 0.966 210 D HN 0.331 nan 8.370 nan 0.000 0.456 211 H N 0.547 119.643 119.070 0.043 0.000 2.387 211 H HA -0.021 4.535 4.556 -0.000 0.000 0.299 211 H C 1.908 177.299 175.328 0.105 0.000 1.090 211 H CA 1.261 57.345 56.048 0.060 0.000 1.332 211 H CB -0.023 29.758 29.762 0.032 0.000 1.386 211 H HN 0.256 nan 8.280 nan 0.000 0.516 212 E N 0.231 120.560 120.200 0.214 0.000 2.031 212 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 212 E C 1.684 178.443 176.600 0.264 0.000 0.994 212 E CA 1.255 57.781 56.400 0.210 0.000 0.800 212 E CB 0.031 29.820 29.700 0.148 0.000 0.752 212 E HN 0.506 nan 8.360 nan 0.000 0.447 213 D N 0.034 120.531 120.400 0.162 0.000 2.117 213 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 213 D C 2.025 178.400 176.300 0.124 0.000 0.987 213 D CA 1.290 55.360 54.000 0.117 0.000 0.829 213 D CB -0.347 40.473 40.800 0.034 0.000 0.961 213 D HN 0.111 nan 8.370 nan 0.000 0.460 214 T N 1.018 115.630 114.554 0.096 0.000 2.607 214 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 214 T C 1.721 176.474 174.700 0.088 0.000 1.049 214 T CA 1.117 63.252 62.100 0.059 0.000 1.162 214 T CB -0.700 68.176 68.868 0.013 0.000 0.863 214 T HN 0.124 nan 8.240 nan 0.000 0.424 215 F N 1.088 121.049 119.950 0.019 0.000 2.045 215 F HA -0.231 4.296 4.527 -0.000 0.000 0.297 215 F C 1.886 177.631 175.800 -0.091 0.000 1.114 215 F CA 1.522 59.497 58.000 -0.041 0.000 1.207 215 F CB -0.653 38.311 39.000 -0.060 0.000 0.964 215 F HN 0.110 nan 8.300 nan 0.000 0.486 216 F N 0.610 120.566 119.950 0.011 0.000 2.186 216 F HA -0.116 4.411 4.527 -0.000 0.000 0.299 216 F C 2.493 178.216 175.800 -0.128 0.000 1.090 216 F CA 1.312 59.256 58.000 -0.094 0.000 1.307 216 F CB -0.491 38.542 39.000 0.056 0.000 1.019 216 F HN -0.145 nan 8.300 nan 0.000 0.489 217 R N 0.298 120.843 120.500 0.075 0.000 2.080 217 R HA -0.165 4.175 4.340 -0.000 0.000 0.236 217 R C 1.812 178.089 176.300 -0.039 0.000 1.137 217 R CA 1.721 57.838 56.100 0.028 0.000 0.943 217 R CB -1.128 29.179 30.300 0.012 0.000 0.846 217 R HN 0.258 nan 8.270 nan 0.000 0.431 218 D N 0.991 121.326 120.400 -0.108 0.000 2.116 218 D HA -0.168 4.472 4.640 -0.000 0.000 0.193 218 D C 1.973 178.154 176.300 -0.199 0.000 0.998 218 D CA 0.951 54.862 54.000 -0.148 0.000 0.836 218 D CB -0.252 40.438 40.800 -0.184 0.000 0.951 218 D HN 0.022 nan 8.370 nan 0.000 0.449 219 L N 0.420 121.433 121.223 -0.350 0.000 1.988 219 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 219 L C 2.056 178.841 176.870 -0.141 0.000 1.071 219 L CA 1.637 56.262 54.840 -0.358 0.000 0.744 219 L CB -0.270 41.367 42.059 -0.704 0.000 0.893 219 L HN 0.099 nan 8.230 nan 0.000 0.433 220 V N -4.439 115.459 119.914 -0.027 0.000 3.432 220 V HA 0.603 4.723 4.120 -0.000 0.000 0.298 220 V C 1.223 177.373 176.094 0.093 0.000 1.464 220 V CA 0.391 62.731 62.300 0.066 0.000 1.046 220 V CB -0.026 31.896 31.823 0.165 0.000 0.887 220 V HN 0.603 nan 8.190 nan 0.000 0.441 221 G N -0.056 108.792 108.800 0.080 0.000 2.217 221 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.246 221 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.246 221 G C -0.210 174.800 174.900 0.184 0.000 0.990 221 G CA 0.554 45.713 45.100 0.098 0.000 0.627 221 G HN 1.129 nan 8.290 nan 0.000 0.522 222 Y N 0.597 120.934 120.300 0.062 0.000 2.581 222 Y HA 0.697 5.247 4.550 -0.000 0.000 0.345 222 Y C -0.630 175.311 175.900 0.068 0.000 1.036 222 Y CA -0.729 57.400 58.100 0.049 0.000 1.042 222 Y CB 2.275 40.749 38.460 0.022 0.000 1.289 222 Y HN 0.521 nan 8.280 nan 0.000 0.471 223 S N 5.632 120.773 115.700 -0.932 0.000 2.776 223 S HA 0.325 4.795 4.470 -0.000 0.000 0.284 223 S C 0.351 174.440 174.600 -0.852 0.000 1.160 223 S CA -0.649 57.178 58.200 -0.622 0.000 1.051 223 S CB 0.575 63.631 63.200 -0.242 0.000 1.037 223 S HN 0.881 nan 8.310 nan 0.000 0.485 224 I N 4.341 124.608 120.570 -0.506 0.000 2.454 224 I HA 0.143 4.313 4.170 -0.000 0.000 0.254 224 I C 1.049 177.081 176.117 -0.142 0.000 1.156 224 I CA 1.771 62.949 61.300 -0.203 0.000 1.433 224 I CB -0.226 37.758 38.000 -0.026 0.000 1.082 224 I HN 1.021 nan 8.210 nan 0.000 0.432 225 G N -0.631 108.085 108.800 -0.140 0.000 2.675 225 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.686 225 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.686 225 G C 0.511 175.419 174.900 0.014 0.000 1.215 225 G CA -0.100 44.969 45.100 -0.053 0.000 0.777 225 G HN 0.304 nan 8.290 nan 0.000 0.638 226 T N -0.827 113.762 114.554 0.059 0.000 2.737 226 T HA -0.199 4.151 4.350 -0.000 0.000 0.269 226 T C 2.392 177.210 174.700 0.198 0.000 1.040 226 T CA 2.440 64.626 62.100 0.143 0.000 1.142 226 T CB -0.097 68.836 68.868 0.109 0.000 0.861 226 T HN 1.460 nan 8.240 nan 0.000 0.456 227 L N 1.656 122.935 121.223 0.093 0.000 2.162 227 L HA 0.459 4.799 4.340 -0.000 0.000 0.205 227 L C 2.647 179.564 176.870 0.077 0.000 1.086 227 L CA 1.695 56.578 54.840 0.073 0.000 0.778 227 L CB -1.198 40.868 42.059 0.011 0.000 0.928 227 L HN 0.329 nan 8.230 nan 0.000 0.446 228 G N 0.079 108.904 108.800 0.041 0.000 2.446 228 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.217 228 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.217 228 G C 1.584 176.473 174.900 -0.019 0.000 1.168 228 G CA 1.013 46.123 45.100 0.016 0.000 0.771 228 G HN 0.404 nan 8.290 nan 0.000 0.551 229 I N 0.598 121.131 120.570 -0.061 0.000 2.423 229 I HA -0.116 4.054 4.170 -0.000 0.000 0.254 229 I C 2.302 178.214 176.117 -0.342 0.000 1.151 229 I CA 1.184 62.365 61.300 -0.199 0.000 1.421 229 I CB -0.336 37.517 38.000 -0.245 0.000 1.079 229 I HN 0.275 nan 8.210 nan 0.000 0.431 230 H N -0.592 118.371 119.070 -0.178 0.000 2.482 230 H HA 0.120 4.676 4.556 0.000 0.000 0.286 230 H C 2.303 177.560 175.328 -0.118 0.000 1.017 230 H CA 1.025 56.961 56.048 -0.188 0.000 1.322 230 H CB -0.018 29.648 29.762 -0.160 0.000 1.426 230 H HN 0.234 nan 8.280 nan 0.000 0.546 231 R N -0.231 120.276 120.500 0.012 0.000 2.073 231 R HA -0.060 4.280 4.340 -0.000 0.000 0.229 231 R C 1.915 178.197 176.300 -0.029 0.000 1.120 231 R CA 0.853 56.952 56.100 -0.001 0.000 0.967 231 R CB -0.276 30.028 30.300 0.006 0.000 0.862 231 R HN 0.167 nan 8.270 nan 0.000 0.436 232 L N 0.508 121.703 121.223 -0.047 0.000 2.012 232 L HA -0.064 4.276 4.340 -0.000 0.000 0.210 232 L C 2.168 178.999 176.870 -0.065 0.000 1.073 232 L CA 2.192 57.004 54.840 -0.047 0.000 0.748 232 L CB -0.995 41.031 42.059 -0.054 0.000 0.891 232 L HN 0.205 nan 8.230 nan 0.000 0.431 233 G N -0.560 108.172 108.800 -0.113 0.000 2.446 233 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.217 233 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.217 233 G C 1.582 176.433 174.900 -0.083 0.000 1.168 233 G CA 1.002 46.036 45.100 -0.110 0.000 0.771 233 G HN 0.413 nan 8.290 nan 0.000 0.551 234 L N 0.176 121.359 121.223 -0.068 0.000 2.017 234 L HA 0.092 4.432 4.340 -0.000 0.000 0.208 234 L C 2.608 179.410 176.870 -0.112 0.000 1.073 234 L CA 1.638 56.442 54.840 -0.061 0.000 0.745 234 L CB -0.617 41.434 42.059 -0.013 0.000 0.894 234 L HN 0.216 nan 8.230 nan 0.000 0.432 235 L N -1.369 119.795 121.223 -0.098 0.000 2.056 235 L HA -0.194 4.146 4.340 -0.000 0.000 0.207 235 L C 2.390 179.157 176.870 -0.172 0.000 1.078 235 L CA 1.444 56.205 54.840 -0.131 0.000 0.749 235 L CB -0.262 41.754 42.059 -0.071 0.000 0.901 235 L HN 0.290 nan 8.230 nan 0.000 0.433 236 L N -1.566 119.597 121.223 -0.100 0.000 2.017 236 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 236 L C 2.568 179.321 176.870 -0.194 0.000 1.073 236 L CA 1.392 56.194 54.840 -0.064 0.000 0.745 236 L CB -0.668 41.412 42.059 0.035 0.000 0.894 236 L HN 0.229 nan 8.230 nan 0.000 0.432 237 S N 0.224 115.813 115.700 -0.186 0.000 2.380 237 S HA -0.194 4.276 4.470 -0.000 0.000 0.217 237 S C 1.930 176.364 174.600 -0.277 0.000 1.036 237 S CA 1.428 59.485 58.200 -0.238 0.000 1.050 237 S CB -0.559 62.552 63.200 -0.149 0.000 1.016 237 S HN 0.269 nan 8.310 nan 0.000 0.419 238 L N 1.315 122.365 121.223 -0.289 0.000 2.089 238 L HA -0.196 4.144 4.340 -0.000 0.000 0.213 238 L C 2.554 179.278 176.870 -0.243 0.000 1.079 238 L CA 1.211 55.820 54.840 -0.386 0.000 0.758 238 L CB -0.865 40.712 42.059 -0.803 0.000 0.891 238 L HN 0.289 nan 8.230 nan 0.000 0.433 239 S N -0.228 115.260 115.700 -0.354 0.000 2.368 239 S HA -0.141 4.329 4.470 -0.000 0.000 0.225 239 S C 2.234 176.686 174.600 -0.246 0.000 1.030 239 S CA 1.146 59.087 58.200 -0.432 0.000 0.999 239 S CB -0.261 62.280 63.200 -1.098 0.000 0.844 239 S HN 0.521 nan 8.310 nan 0.000 0.459 240 A N 1.097 123.713 122.820 -0.340 0.000 1.883 240 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 240 A C 2.336 179.929 177.584 0.015 0.000 1.186 240 A CA 1.705 53.614 52.037 -0.213 0.000 0.624 240 A CB -0.968 17.489 19.000 -0.906 0.000 0.822 240 A HN 0.350 nan 8.150 nan 0.000 0.444 241 V N -1.337 118.570 119.914 -0.011 0.000 2.515 241 V HA -0.187 3.933 4.120 -0.000 0.000 0.250 241 V C 2.223 178.429 176.094 0.187 0.000 1.058 241 V CA 1.867 64.270 62.300 0.170 0.000 1.064 241 V CB -0.855 31.075 31.823 0.178 0.000 0.675 241 V HN 0.633 nan 8.190 nan 0.000 0.461 242 F N 0.600 120.581 119.950 0.052 0.000 2.102 242 F HA -0.200 4.327 4.527 0.000 0.000 0.298 242 F C 1.955 177.653 175.800 -0.171 0.000 1.105 242 F CA 1.793 59.755 58.000 -0.064 0.000 1.239 242 F CB -0.430 38.474 39.000 -0.159 0.000 0.991 242 F HN 0.173 nan 8.300 nan 0.000 0.474 243 F N 0.174 120.159 119.950 0.059 0.000 2.451 243 F HA -0.118 4.409 4.527 -0.000 0.000 0.299 243 F C 2.536 178.316 175.800 -0.033 0.000 1.101 243 F CA 1.238 59.233 58.000 -0.008 0.000 1.436 243 F CB -0.899 38.200 39.000 0.166 0.000 1.074 243 F HN -0.068 nan 8.300 nan 0.000 0.553 244 S N -0.121 115.677 115.700 0.163 0.000 2.345 244 S HA -0.097 4.373 4.470 -0.000 0.000 0.219 244 S C 2.432 177.074 174.600 0.071 0.000 1.031 244 S CA 0.928 59.225 58.200 0.162 0.000 0.984 244 S CB -0.673 62.672 63.200 0.242 0.000 0.874 244 S HN 0.343 nan 8.310 nan 0.000 0.451 245 A N 1.221 124.029 122.820 -0.020 0.000 1.940 245 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 245 A C 2.120 179.631 177.584 -0.122 0.000 1.176 245 A CA 1.315 53.320 52.037 -0.053 0.000 0.631 245 A CB -0.647 18.285 19.000 -0.114 0.000 0.814 245 A HN 0.410 nan 8.150 nan 0.000 0.446 246 L N 0.329 121.381 121.223 -0.285 0.000 2.109 246 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 246 L C 2.700 179.517 176.870 -0.088 0.000 1.086 246 L CA 2.200 56.879 54.840 -0.269 0.000 0.760 246 L CB -0.548 41.239 42.059 -0.455 0.000 0.910 246 L HN 0.665 nan 8.230 nan 0.000 0.437 247 C N -1.586 117.695 119.300 -0.031 0.000 2.432 247 C HA -0.064 4.396 4.460 -0.000 0.000 0.280 247 C C 2.408 177.439 174.990 0.069 0.000 1.353 247 C CA 0.228 59.221 59.018 -0.042 0.000 1.766 247 C CB -0.900 26.825 27.740 -0.026 0.000 1.924 247 C HN 0.546 nan 8.230 nan 0.000 0.509 248 M N 0.293 119.973 119.600 0.134 0.000 2.357 248 M HA 0.178 4.658 4.480 -0.000 0.000 0.266 248 M C 2.084 178.483 176.300 0.166 0.000 1.095 248 M CA 0.865 56.291 55.300 0.210 0.000 1.156 248 M CB -1.156 31.588 32.600 0.239 0.000 1.365 248 M HN 0.431 nan 8.290 nan 0.000 0.447 249 I N 1.804 122.437 120.570 0.105 0.000 2.454 249 I HA -0.213 3.957 4.170 -0.000 0.000 0.254 249 I C 2.071 178.245 176.117 0.094 0.000 1.156 249 I CA 1.174 62.529 61.300 0.093 0.000 1.433 249 I CB -0.335 37.686 38.000 0.034 0.000 1.082 249 I HN 0.321 nan 8.210 nan 0.000 0.432 250 I N -3.329 117.302 120.570 0.101 0.000 3.030 250 I HA 0.072 4.242 4.170 -0.000 0.000 0.270 250 I C 0.505 176.750 176.117 0.213 0.000 1.211 250 I CA 0.246 61.630 61.300 0.139 0.000 1.479 250 I CB -0.872 37.204 38.000 0.127 0.000 1.105 250 I HN -0.075 nan 8.210 nan 0.000 0.447 251 T N 2.761 117.454 114.554 0.231 0.000 2.723 251 T HA 0.493 4.843 4.350 -0.000 0.000 0.297 251 T C 0.929 175.659 174.700 0.051 0.000 0.925 251 T CA 0.612 62.830 62.100 0.196 0.000 1.030 251 T CB 0.898 69.946 68.868 0.300 0.000 0.905 251 T HN 0.709 nan 8.240 nan 0.000 0.502 252 G N 3.034 111.859 108.800 0.042 0.000 2.195 252 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.224 252 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.224 252 G C 0.855 175.814 174.900 0.098 0.000 0.990 252 G CA 0.664 45.820 45.100 0.094 0.000 0.639 252 G HN 0.833 nan 8.290 nan 0.000 0.514 253 T N -1.066 113.570 114.554 0.136 0.000 3.391 253 T HA 0.384 4.734 4.350 -0.000 0.000 0.233 253 T C 2.417 177.241 174.700 0.205 0.000 0.960 253 T CA 1.100 63.280 62.100 0.134 0.000 1.342 253 T CB -0.449 68.477 68.868 0.097 0.000 1.124 253 T HN 0.974 nan 8.240 nan 0.000 0.396 254 I N -3.059 117.616 120.570 0.174 0.000 3.728 254 I HA 0.413 4.583 4.170 -0.000 0.000 0.307 254 I C 0.244 176.443 176.117 0.137 0.000 1.276 254 I CA -0.471 60.927 61.300 0.163 0.000 1.285 254 I CB 0.317 38.399 38.000 0.138 0.000 1.038 254 I HN 0.325 nan 8.210 nan 0.000 0.445 255 W N 2.525 123.734 121.300 -0.151 0.000 3.036 255 W HA 0.294 4.954 4.660 -0.000 0.000 0.337 255 W C -1.468 174.828 176.519 -0.372 0.000 1.055 255 W CA -0.867 56.197 57.345 -0.467 0.000 1.248 255 W CB 1.770 30.839 29.460 -0.652 0.000 1.335 255 W HN 0.135 nan 8.180 nan 0.000 0.446 256 F N 0.918 120.490 119.950 -0.631 0.000 2.767 256 F HA 0.348 4.875 4.527 -0.000 0.000 0.323 256 F C 0.629 176.199 175.800 -0.383 0.000 1.091 256 F CA -0.389 57.428 58.000 -0.305 0.000 1.192 256 F CB -0.255 38.649 39.000 -0.159 0.000 1.056 256 F HN -0.173 nan 8.300 nan 0.000 0.571 257 D N 0.961 120.718 120.400 -1.072 0.000 2.440 257 D HA 0.092 4.732 4.640 -0.000 0.000 0.269 257 D C 0.175 176.324 176.300 -0.251 0.000 1.249 257 D CA -0.209 53.405 54.000 -0.644 0.000 1.055 257 D CB 0.360 40.638 40.800 -0.871 0.000 1.104 257 D HN 0.067 nan 8.370 nan 0.000 0.561 258 Q N -0.173 119.644 119.800 0.027 0.000 2.311 258 Q HA -0.041 4.299 4.340 -0.000 0.000 0.272 258 Q C 0.836 177.181 176.000 0.575 0.000 1.012 258 Q CA 0.215 56.190 55.803 0.287 0.000 0.891 258 Q CB 0.655 29.522 28.738 0.215 0.000 1.201 258 Q HN 0.553 nan 8.270 nan 0.000 0.391 259 W N 2.054 123.737 121.300 0.638 0.000 2.363 259 W HA -0.180 4.480 4.660 -0.000 0.000 0.296 259 W C 2.068 178.857 176.519 0.449 0.000 1.212 259 W CA 0.668 58.302 57.345 0.482 0.000 1.260 259 W CB 0.023 29.624 29.460 0.236 0.000 1.131 259 W HN 0.529 nan 8.180 nan 0.000 0.530 260 V N 0.777 120.996 119.914 0.508 0.000 2.469 260 V HA -0.294 3.826 4.120 -0.000 0.000 0.251 260 V C 1.661 177.974 176.094 0.365 0.000 1.064 260 V CA 2.377 64.728 62.300 0.085 0.000 1.066 260 V CB -0.508 31.026 31.823 -0.482 0.000 0.667 260 V HN 0.069 nan 8.190 nan 0.000 0.461 261 D N -1.103 119.542 120.400 0.408 0.000 2.144 261 D HA -0.226 4.414 4.640 -0.000 0.000 0.199 261 D C 1.610 178.188 176.300 0.463 0.000 0.984 261 D CA 1.561 55.794 54.000 0.388 0.000 0.834 261 D CB -0.400 40.616 40.800 0.361 0.000 0.955 261 D HN 0.783 nan 8.370 nan 0.000 0.465 262 W N 0.831 122.312 121.300 0.302 0.000 2.296 262 W HA -0.255 4.405 4.660 -0.000 0.000 0.296 262 W C 1.297 177.814 176.519 -0.003 0.000 1.220 262 W CA 1.339 58.599 57.345 -0.140 0.000 1.223 262 W CB -0.653 28.317 29.460 -0.818 0.000 1.139 262 W HN 0.006 nan 8.180 nan 0.000 0.534 263 W N 0.653 122.109 121.300 0.260 0.000 2.848 263 W HA -0.031 4.629 4.660 -0.000 0.000 0.241 263 W C 2.251 178.608 176.519 -0.269 0.000 1.289 263 W CA 0.938 58.245 57.345 -0.064 0.000 1.396 263 W CB -0.799 28.752 29.460 0.151 0.000 1.138 263 W HN 0.052 nan 8.180 nan 0.000 0.677 264 Q N 0.198 120.009 119.800 0.019 0.000 2.224 264 Q HA -0.186 4.154 4.340 -0.000 0.000 0.203 264 Q C 2.222 178.166 176.000 -0.093 0.000 0.970 264 Q CA 1.591 57.389 55.803 -0.009 0.000 0.865 264 Q CB -0.702 28.071 28.738 0.059 0.000 0.922 264 Q HN 0.645 nan 8.270 nan 0.000 0.445 265 W N 0.243 121.439 121.300 -0.173 0.000 2.335 265 W HA -0.251 4.409 4.660 0.000 0.000 0.311 265 W C 1.602 178.079 176.519 -0.070 0.000 1.213 265 W CA 0.538 57.775 57.345 -0.180 0.000 1.274 265 W CB -1.460 27.801 29.460 -0.331 0.000 1.148 265 W HN 0.303 nan 8.180 nan 0.000 0.498 266 W N 2.269 122.714 121.300 -1.425 0.000 2.332 266 W HA -0.246 4.414 4.660 -0.000 0.000 0.321 266 W C 2.412 178.702 176.519 -0.382 0.000 1.219 266 W CA 2.836 59.433 57.345 -1.246 0.000 1.277 266 W CB -0.978 27.647 29.460 -1.391 0.000 1.161 266 W HN -0.143 nan 8.180 nan 0.000 0.476 267 V N 2.444 122.168 119.914 -0.317 0.000 2.515 267 V HA -0.215 3.905 4.120 -0.000 0.000 0.250 267 V C 2.234 178.251 176.094 -0.127 0.000 1.058 267 V CA 1.857 63.990 62.300 -0.279 0.000 1.064 267 V CB -0.508 31.244 31.823 -0.119 0.000 0.675 267 V HN -0.017 nan 8.190 nan 0.000 0.461 268 K N 0.191 120.526 120.400 -0.107 0.000 2.486 268 K HA 0.184 4.504 4.320 -0.000 0.000 0.194 268 K C 0.677 177.192 176.600 -0.141 0.000 1.033 268 K CA -0.002 56.244 56.287 -0.069 0.000 1.004 268 K CB -0.570 31.910 32.500 -0.034 0.000 0.798 268 K HN 0.432 nan 8.250 nan 0.000 0.495 269 L N 2.509 123.567 121.223 -0.275 0.000 2.628 269 L HA -0.078 4.262 4.340 -0.000 0.000 0.274 269 L C -1.229 175.168 176.870 -0.789 0.000 1.209 269 L CA -0.842 53.575 54.840 -0.705 0.000 0.930 269 L CB 0.064 41.289 42.059 -1.389 0.000 1.183 269 L HN -0.036 nan 8.230 nan 0.000 0.492 270 P HA -0.283 nan 4.420 nan 0.000 0.219 270 P C 1.069 178.284 177.300 -0.143 0.000 1.159 270 P CA 1.857 64.843 63.100 -0.189 0.000 0.944 270 P CB -0.149 31.567 31.700 0.028 0.000 0.792 271 W N -0.712 120.328 121.300 -0.434 0.000 2.278 271 W HA -0.199 4.461 4.660 -0.000 0.000 0.339 271 W C 2.186 178.554 176.519 -0.253 0.000 1.348 271 W CA 1.621 58.704 57.345 -0.437 0.000 1.289 271 W CB -2.809 26.210 29.460 -0.734 0.000 1.124 271 W HN 0.316 nan 8.180 nan 0.000 0.469 272 W N -1.274 120.023 121.300 -0.005 0.000 3.107 272 W HA 0.687 5.347 4.660 -0.000 0.000 0.293 272 W C 2.079 178.525 176.519 -0.121 0.000 1.239 272 W CA -0.177 57.126 57.345 -0.071 0.000 1.653 272 W CB -1.638 27.745 29.460 -0.128 0.000 1.068 272 W HN -0.026 nan 8.180 nan 0.000 0.615 273 A N 2.287 125.192 122.820 0.140 0.000 2.001 273 A HA -0.387 3.933 4.320 -0.000 0.000 0.224 273 A C 1.517 179.132 177.584 0.051 0.000 1.203 273 A CA 2.798 54.875 52.037 0.067 0.000 0.667 273 A CB -1.049 17.924 19.000 -0.044 0.000 0.823 273 A HN 0.557 nan 8.150 nan 0.000 0.473 274 N N -1.921 116.811 118.700 0.053 0.000 2.181 274 N HA 0.315 5.055 4.740 -0.000 0.000 0.207 274 N C -0.166 175.371 175.510 0.044 0.000 1.182 274 N CA -0.255 52.818 53.050 0.038 0.000 0.893 274 N CB 0.351 38.853 38.487 0.025 0.000 1.032 274 N HN 0.459 nan 8.380 nan 0.000 0.513 275 I N 3.336 123.947 120.570 0.069 0.000 2.919 275 I HA -0.029 4.141 4.170 -0.000 0.000 0.303 275 I C -1.613 174.528 176.117 0.039 0.000 1.221 275 I CA -0.936 60.403 61.300 0.065 0.000 1.444 275 I CB 0.130 38.191 38.000 0.101 0.000 1.331 275 I HN 0.021 nan 8.210 nan 0.000 0.572 276 P HA 0.336 nan 4.420 nan 0.000 0.276 276 P C 0.057 177.365 177.300 0.012 0.000 1.244 276 P CA 0.195 63.305 63.100 0.017 0.000 0.801 276 P CB 1.207 32.916 31.700 0.016 0.000 1.006 277 G N -0.578 108.224 108.800 0.004 0.000 2.710 277 G HA2 0.365 4.325 3.960 -0.000 0.000 0.668 277 G HA3 0.365 4.325 3.960 -0.000 0.000 0.668 277 G C -0.017 174.875 174.900 -0.013 0.000 1.320 277 G CA 0.080 45.178 45.100 -0.002 0.000 0.860 277 G HN 1.179 nan 8.290 nan 0.000 0.538 278 G N -1.768 107.021 108.800 -0.018 0.000 2.584 278 G HA2 0.124 4.084 3.960 -0.000 0.000 0.229 278 G HA3 0.124 4.084 3.960 -0.000 0.000 0.229 278 G C 0.723 175.604 174.900 -0.031 0.000 1.320 278 G CA 0.410 45.490 45.100 -0.033 0.000 0.891 278 G HN 1.641 nan 8.290 nan 0.000 0.573 279 I N 0.964 121.510 120.570 -0.041 0.000 3.645 279 I HA 0.140 4.310 4.170 -0.000 0.000 0.300 279 I C 0.610 176.709 176.117 -0.030 0.000 1.260 279 I CA 0.435 61.716 61.300 -0.032 0.000 1.365 279 I CB -0.601 37.378 38.000 -0.034 0.000 1.077 279 I HN 0.315 nan 8.210 nan 0.000 0.439 280 N N 2.294 120.970 118.700 -0.041 0.000 2.707 280 N HA 0.445 5.185 4.740 -0.000 0.000 0.235 280 N C 0.517 176.012 175.510 -0.026 0.000 1.028 280 N CA 0.359 53.388 53.050 -0.035 0.000 0.906 280 N CB 1.389 39.843 38.487 -0.054 0.000 1.131 280 N HN 0.345 nan 8.380 nan 0.000 0.509 281 G N 0.000 108.792 108.800 -0.014 0.000 5.446 281 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 281 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 281 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925