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 1w9x_1_A DATA FIRST_RESID 5 DATA SEQUENCE TNGTMMQYFE WHLPNDGQHW NRLRDDASNL RNRGITAIWI PPAWKGTSQN DATA SEQUENCE DVGYGAYDLY DLGEFNQKGT VRTKYGTRSQ LESAIHALKN NGVQVYGDVV DATA SEQUENCE MNHKGGADAT ENVLAVEVNP NNRNQEISGD YTIEAWTKFD FPGRGNTYSD DATA SEQUENCE FKWRWYHFDG VDWDQSRQFQ NRIYKFRGDG KAWDWEVDSE NGNYDYLMYA DATA SEQUENCE DVDMDHPEVV NELRRWGEWY TNTLNLDGFR IDAVKHIKYS FTRDWLTHVR DATA SEQUENCE NATGKEMFAV AEFWKNDLGA LENYLNKTNW NHSVFDVPLH YNLYNASNSG DATA SEQUENCE GNYDMAKLLN GTVVQKHPMH AVTFVDNHDS QPGESLESFV QEWFKPLAYA DATA SEQUENCE LILTREQGYP SVFYGDYYGI PTHSVPAMKA KIDPILEARQ NFAYGTQHDY DATA SEQUENCE FDHHNIIGWT REGNTTHPNS GLATIMSDGP GGEKWMYVGQ NKAGQVWHDI DATA SEQUENCE TGNKPGTVTI NADGWANFSV NGGSVSIWVK R 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.799 174.700 0.166 0.000 1.109 5 T CA 0.000 62.262 62.100 0.270 0.000 1.349 5 T CB 0.000 68.986 68.868 0.197 0.000 0.612 6 N N 1.503 120.283 118.700 0.133 0.000 2.475 6 N HA 0.369 5.107 4.740 -0.002 0.000 0.267 6 N C 0.544 176.058 175.510 0.007 0.000 1.169 6 N CA 0.088 53.131 53.050 -0.011 0.000 0.947 6 N CB 1.105 39.502 38.487 -0.150 0.000 1.061 6 N HN 0.876 nan 8.380 nan 0.000 0.466 7 G N 0.895 109.677 108.800 -0.031 0.000 2.403 7 G HA2 0.387 4.346 3.960 -0.002 0.000 0.259 7 G HA3 0.387 4.346 3.960 -0.002 0.000 0.259 7 G C -0.488 174.536 174.900 0.206 0.000 1.244 7 G CA -0.135 44.970 45.100 0.008 0.000 0.849 7 G HN 0.393 nan 8.290 nan 0.000 0.532 8 T N 2.843 117.543 114.554 0.244 0.000 2.928 8 T HA 0.422 4.771 4.350 -0.002 0.000 0.296 8 T C -0.151 174.665 174.700 0.193 0.000 1.000 8 T CA -0.465 61.776 62.100 0.235 0.000 0.989 8 T CB 1.602 70.543 68.868 0.121 0.000 1.005 8 T HN 0.571 nan 8.240 nan 0.000 0.442 9 M N 4.193 123.866 119.600 0.122 0.000 2.367 9 M HA 0.692 5.171 4.480 -0.002 0.000 0.339 9 M C -1.074 175.316 176.300 0.150 0.000 1.177 9 M CA -0.831 54.518 55.300 0.081 0.000 1.068 9 M CB 1.509 34.084 32.600 -0.042 0.000 1.602 9 M HN 0.721 nan 8.290 nan 0.000 0.457 10 M N 3.650 123.359 119.600 0.181 0.000 2.321 10 M HA 0.296 4.774 4.480 -0.002 0.000 0.315 10 M C -1.017 175.480 176.300 0.328 0.000 1.052 10 M CA -0.511 54.925 55.300 0.227 0.000 0.936 10 M CB 2.002 34.701 32.600 0.164 0.000 1.639 10 M HN 0.750 nan 8.290 nan 0.000 0.433 11 Q N 3.230 123.216 119.800 0.309 0.000 2.324 11 Q HA 0.028 4.367 4.340 -0.002 0.000 0.257 11 Q C -1.529 174.520 176.000 0.082 0.000 1.080 11 Q CA 0.083 55.926 55.803 0.067 0.000 0.907 11 Q CB 0.431 29.059 28.738 -0.184 0.000 1.274 11 Q HN 0.799 nan 8.270 nan 0.000 0.434 12 Y N 7.182 127.514 120.300 0.053 0.000 2.960 12 Y HA 0.214 4.763 4.550 -0.002 0.000 0.393 12 Y C -1.385 174.570 175.900 0.093 0.000 1.118 12 Y CA -0.532 57.693 58.100 0.208 0.000 1.850 12 Y CB -0.154 38.447 38.460 0.235 0.000 1.827 12 Y HN 0.553 nan 8.280 nan 0.000 0.463 13 F N -1.211 118.461 119.950 -0.462 0.000 2.770 13 F HA 0.616 5.141 4.527 -0.002 0.000 0.313 13 F C -1.658 173.928 175.800 -0.357 0.000 1.154 13 F CA -1.650 55.918 58.000 -0.720 0.000 0.923 13 F CB 0.825 39.432 39.000 -0.655 0.000 1.301 13 F HN -0.006 nan 8.300 nan 0.000 0.449 14 E N 0.671 120.743 120.200 -0.213 0.000 2.445 14 E HA 0.256 4.605 4.350 -0.002 0.000 0.273 14 E C -0.378 176.344 176.600 0.203 0.000 0.961 14 E CA -0.959 55.494 56.400 0.088 0.000 0.807 14 E CB 1.428 31.184 29.700 0.093 0.000 1.362 14 E HN 0.808 nan 8.360 nan 0.000 0.453 15 W N 0.665 122.022 121.300 0.094 0.000 2.363 15 W HA -0.099 4.559 4.660 -0.002 0.000 0.296 15 W C 0.233 176.636 176.519 -0.193 0.000 1.212 15 W CA 1.330 58.646 57.345 -0.049 0.000 1.260 15 W CB 0.186 29.505 29.460 -0.235 0.000 1.131 15 W HN 0.642 nan 8.180 nan 0.000 0.530 16 H N 0.559 119.740 119.070 0.185 0.000 2.507 16 H HA 0.212 4.766 4.556 -0.002 0.000 0.294 16 H C 0.575 175.903 175.328 0.001 0.000 1.064 16 H CA 0.024 56.133 56.048 0.102 0.000 1.138 16 H CB -0.471 29.420 29.762 0.214 0.000 1.515 16 H HN -0.036 nan 8.280 nan 0.000 0.547 17 L N 3.097 124.312 121.223 -0.012 0.000 2.529 17 L HA 0.004 4.343 4.340 -0.002 0.000 0.287 17 L C -1.590 175.220 176.870 -0.101 0.000 1.241 17 L CA -1.362 53.423 54.840 -0.091 0.000 0.857 17 L CB 0.073 41.971 42.059 -0.268 0.000 1.113 17 L HN 0.044 nan 8.230 nan 0.000 0.504 18 P HA 0.001 nan 4.420 nan 0.000 0.271 18 P C -0.868 176.340 177.300 -0.154 0.000 1.218 18 P CA -0.360 62.693 63.100 -0.079 0.000 0.780 18 P CB 0.451 32.127 31.700 -0.041 0.000 0.901 19 N N 2.183 120.787 118.700 -0.160 0.000 2.895 19 N HA -0.003 4.736 4.740 -0.002 0.000 0.277 19 N C -0.116 175.306 175.510 -0.146 0.000 1.185 19 N CA -0.084 52.842 53.050 -0.206 0.000 1.106 19 N CB -0.703 37.666 38.487 -0.198 0.000 1.422 19 N HN 0.262 nan 8.380 nan 0.000 0.521 20 D N 0.602 120.922 120.400 -0.133 0.000 2.520 20 D HA 0.171 4.810 4.640 -0.002 0.000 0.223 20 D C 1.093 177.347 176.300 -0.075 0.000 1.186 20 D CA 0.100 54.051 54.000 -0.082 0.000 0.821 20 D CB -0.477 40.293 40.800 -0.050 0.000 1.072 20 D HN 0.310 nan 8.370 nan 0.000 0.518 21 G N 0.849 109.578 108.800 -0.118 0.000 2.168 21 G HA2 -0.333 3.625 3.960 -0.002 0.000 0.257 21 G HA3 -0.333 3.625 3.960 -0.002 0.000 0.257 21 G C 0.906 175.781 174.900 -0.042 0.000 0.997 21 G CA 0.468 45.511 45.100 -0.096 0.000 0.708 21 G HN 0.327 nan 8.290 nan 0.000 0.520 22 Q N -0.907 118.875 119.800 -0.029 0.000 2.247 22 Q HA 0.201 4.539 4.340 -0.002 0.000 0.211 22 Q C 1.638 177.664 176.000 0.044 0.000 0.861 22 Q CA 0.170 55.983 55.803 0.018 0.000 0.949 22 Q CB -0.132 28.616 28.738 0.017 0.000 1.115 22 Q HN 0.825 nan 8.270 nan 0.000 0.507 23 H N -1.202 117.800 119.070 -0.113 0.000 2.395 23 H HA -0.105 4.449 4.556 -0.002 0.000 0.299 23 H C 1.017 176.359 175.328 0.023 0.000 1.070 23 H CA 1.149 57.130 56.048 -0.111 0.000 1.356 23 H CB 0.163 29.791 29.762 -0.224 0.000 1.401 23 H HN 0.341 nan 8.280 nan 0.000 0.524 24 W N 1.021 122.356 121.300 0.058 0.000 2.363 24 W HA -0.159 4.500 4.660 -0.003 0.000 0.296 24 W C 2.280 178.760 176.519 -0.065 0.000 1.212 24 W CA 0.006 57.332 57.345 -0.031 0.000 1.260 24 W CB -0.057 29.410 29.460 0.011 0.000 1.131 24 W HN 0.210 nan 8.180 nan 0.000 0.530 25 N N 0.551 119.358 118.700 0.179 0.000 2.084 25 N HA -0.117 4.621 4.740 -0.002 0.000 0.190 25 N C 1.610 177.143 175.510 0.038 0.000 1.030 25 N CA 1.300 54.403 53.050 0.088 0.000 0.849 25 N CB -0.677 37.851 38.487 0.068 0.000 1.012 25 N HN 0.198 nan 8.380 nan 0.000 0.423 26 R N 0.318 120.825 120.500 0.011 0.000 2.083 26 R HA -0.124 4.214 4.340 -0.002 0.000 0.237 26 R C 2.094 178.405 176.300 0.017 0.000 1.137 26 R CA 0.979 57.081 56.100 0.004 0.000 0.951 26 R CB -0.631 29.660 30.300 -0.015 0.000 0.851 26 R HN 0.153 nan 8.270 nan 0.000 0.434 27 L N 1.318 122.517 121.223 -0.041 0.000 2.012 27 L HA -0.196 4.143 4.340 -0.002 0.000 0.210 27 L C 2.448 179.240 176.870 -0.131 0.000 1.073 27 L CA 1.766 56.490 54.840 -0.192 0.000 0.748 27 L CB -0.536 41.374 42.059 -0.248 0.000 0.891 27 L HN 0.044 nan 8.230 nan 0.000 0.431 28 R N -0.548 119.921 120.500 -0.051 0.000 2.096 28 R HA -0.213 4.125 4.340 -0.002 0.000 0.240 28 R C 1.868 178.145 176.300 -0.038 0.000 1.139 28 R CA 2.153 58.226 56.100 -0.043 0.000 0.952 28 R CB -0.428 29.868 30.300 -0.007 0.000 0.854 28 R HN 0.448 nan 8.270 nan 0.000 0.436 29 D N 0.032 120.423 120.400 -0.014 0.000 2.218 29 D HA -0.132 4.507 4.640 -0.002 0.000 0.204 29 D C 1.197 177.501 176.300 0.006 0.000 0.976 29 D CA 1.045 55.044 54.000 -0.002 0.000 0.853 29 D CB -0.264 40.541 40.800 0.010 0.000 0.939 29 D HN 0.256 nan 8.370 nan 0.000 0.481 30 D N -0.436 119.970 120.400 0.010 0.000 2.349 30 D HA 0.125 4.764 4.640 -0.002 0.000 0.215 30 D C 1.864 178.164 176.300 0.000 0.000 1.016 30 D CA 0.264 54.294 54.000 0.049 0.000 0.870 30 D CB 0.180 41.064 40.800 0.140 0.000 0.917 30 D HN 0.023 nan 8.370 nan 0.000 0.524 31 A N -0.031 122.757 122.820 -0.053 0.000 1.917 31 A HA -0.196 4.123 4.320 -0.002 0.000 0.219 31 A C 2.374 179.927 177.584 -0.052 0.000 1.182 31 A CA 2.043 54.032 52.037 -0.079 0.000 0.633 31 A CB -0.526 18.413 19.000 -0.101 0.000 0.819 31 A HN 0.234 nan 8.150 nan 0.000 0.448 32 S N -0.129 115.550 115.700 -0.035 0.000 2.355 32 S HA -0.173 4.296 4.470 -0.002 0.000 0.222 32 S C 2.003 176.600 174.600 -0.004 0.000 1.031 32 S CA 0.987 59.172 58.200 -0.025 0.000 0.993 32 S CB -0.609 62.579 63.200 -0.020 0.000 0.859 32 S HN 0.784 nan 8.310 nan 0.000 0.453 33 N N 1.504 120.215 118.700 0.018 0.000 2.036 33 N HA -0.159 4.579 4.740 -0.002 0.000 0.195 33 N C 1.767 177.299 175.510 0.037 0.000 1.037 33 N CA 1.497 54.575 53.050 0.047 0.000 0.855 33 N CB -0.273 38.269 38.487 0.092 0.000 1.033 33 N HN 0.329 nan 8.380 nan 0.000 0.423 34 L N 0.628 121.866 121.223 0.024 0.000 2.012 34 L HA -0.167 4.171 4.340 -0.002 0.000 0.210 34 L C 2.838 179.694 176.870 -0.023 0.000 1.073 34 L CA 1.227 56.061 54.840 -0.010 0.000 0.748 34 L CB -0.588 41.458 42.059 -0.022 0.000 0.891 34 L HN 0.204 nan 8.230 nan 0.000 0.431 35 R N 0.988 121.472 120.500 -0.026 0.000 2.096 35 R HA -0.212 4.126 4.340 -0.002 0.000 0.240 35 R C 1.878 178.171 176.300 -0.012 0.000 1.139 35 R CA 2.314 58.398 56.100 -0.025 0.000 0.952 35 R CB -0.655 29.624 30.300 -0.035 0.000 0.854 35 R HN 0.434 nan 8.270 nan 0.000 0.436 36 N N -0.755 117.943 118.700 -0.004 0.000 2.166 36 N HA -0.104 4.635 4.740 -0.002 0.000 0.186 36 N C 1.205 176.722 175.510 0.013 0.000 1.019 36 N CA 0.774 53.827 53.050 0.005 0.000 0.856 36 N CB 0.015 38.508 38.487 0.011 0.000 0.993 36 N HN 0.040 nan 8.380 nan 0.000 0.426 37 R N 0.043 120.551 120.500 0.013 0.000 2.339 37 R HA 0.091 4.429 4.340 -0.002 0.000 0.199 37 R C 1.116 177.418 176.300 0.003 0.000 1.018 37 R CA 0.427 56.536 56.100 0.014 0.000 1.036 37 R CB -0.714 29.595 30.300 0.015 0.000 0.899 37 R HN 0.383 nan 8.270 nan 0.000 0.473 38 G N 0.103 108.905 108.800 0.002 0.000 2.159 38 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.227 38 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.227 38 G C 0.021 174.925 174.900 0.007 0.000 0.986 38 G CA -0.361 44.746 45.100 0.011 0.000 0.651 38 G HN 0.137 nan 8.290 nan 0.000 0.523 39 I N 2.615 123.177 120.570 -0.014 0.000 2.452 39 I HA 0.278 4.446 4.170 -0.002 0.000 0.287 39 I C 1.747 177.858 176.117 -0.010 0.000 1.079 39 I CA 1.176 62.469 61.300 -0.011 0.000 1.387 39 I CB 0.561 38.538 38.000 -0.039 0.000 1.404 39 I HN 0.311 nan 8.210 nan 0.000 0.522 40 T N 1.832 116.391 114.554 0.009 0.000 3.010 40 T HA 0.576 4.925 4.350 -0.002 0.000 0.257 40 T C 0.416 175.083 174.700 -0.055 0.000 1.020 40 T CA -0.035 62.058 62.100 -0.012 0.000 0.938 40 T CB 0.485 69.359 68.868 0.010 0.000 1.049 40 T HN 0.680 nan 8.240 nan 0.000 0.522 41 A N 1.032 123.810 122.820 -0.070 0.000 2.566 41 A HA 0.687 5.005 4.320 -0.002 0.000 0.297 41 A C -1.543 175.941 177.584 -0.166 0.000 1.059 41 A CA -0.825 51.069 52.037 -0.238 0.000 0.691 41 A CB 1.208 19.957 19.000 -0.419 0.000 1.282 41 A HN 0.272 nan 8.150 nan 0.000 0.401 42 I N 1.602 122.054 120.570 -0.196 0.000 2.436 42 I HA 0.315 4.483 4.170 -0.002 0.000 0.289 42 I C -1.095 175.124 176.117 0.171 0.000 1.010 42 I CA -0.241 61.070 61.300 0.017 0.000 1.098 42 I CB 1.675 39.652 38.000 -0.039 0.000 1.266 42 I HN 0.898 nan 8.210 nan 0.000 0.434 43 W N 9.826 131.249 121.300 0.205 0.000 2.308 43 W HA 0.544 5.203 4.660 -0.003 0.000 0.311 43 W C -0.475 176.287 176.519 0.405 0.000 1.088 43 W CA -1.517 56.045 57.345 0.361 0.000 1.309 43 W CB 0.255 30.005 29.460 0.483 0.000 1.229 43 W HN 0.373 nan 8.180 nan 0.000 0.427 44 I N 6.379 127.260 120.570 0.518 0.000 2.532 44 I HA 0.551 4.720 4.170 -0.002 0.000 0.292 44 I C -1.771 174.381 176.117 0.058 0.000 1.014 44 I CA -2.449 59.024 61.300 0.288 0.000 1.340 44 I CB 0.821 38.969 38.000 0.246 0.000 1.422 44 I HN 0.224 nan 8.210 nan 0.000 0.528 45 P HA 0.185 nan 4.420 nan 0.000 0.271 45 P C -2.572 174.312 177.300 -0.693 0.000 1.244 45 P CA -1.248 61.051 63.100 -1.334 0.000 0.793 45 P CB -0.818 29.598 31.700 -2.139 0.000 0.984 46 P HA -0.093 nan 4.420 nan 0.000 0.257 46 P C 0.444 177.207 177.300 -0.894 0.000 1.162 46 P CA 0.939 63.317 63.100 -1.203 0.000 0.762 46 P CB -0.280 30.645 31.700 -1.293 0.000 0.753 47 A N 3.701 126.082 122.820 -0.730 0.000 2.195 47 A HA 0.096 4.415 4.320 -0.002 0.000 0.210 47 A C 0.390 178.022 177.584 0.079 0.000 1.165 47 A CA 0.053 52.090 52.037 0.001 0.000 0.806 47 A CB -0.566 18.546 19.000 0.187 0.000 0.847 47 A HN 0.670 nan 8.150 nan 0.000 0.482 48 W N -0.771 120.664 121.300 0.225 0.000 2.353 48 W HA 0.711 5.370 4.660 -0.002 0.000 0.377 48 W C -0.045 176.557 176.519 0.139 0.000 1.375 48 W CA -1.818 55.634 57.345 0.177 0.000 1.503 48 W CB 0.145 29.646 29.460 0.069 0.000 1.345 48 W HN -0.158 nan 8.180 nan 0.000 0.683 49 K N 0.974 121.670 120.400 0.493 0.000 2.297 49 K HA 0.480 4.798 4.320 -0.002 0.000 0.286 49 K C 0.213 177.057 176.600 0.406 0.000 1.053 49 K CA 0.099 56.609 56.287 0.372 0.000 0.940 49 K CB 0.650 33.403 32.500 0.421 0.000 1.019 49 K HN 0.704 nan 8.250 nan 0.000 0.475 50 G N 0.809 109.745 108.800 0.227 0.000 2.543 50 G HA2 0.093 4.052 3.960 -0.002 0.000 0.267 50 G HA3 0.093 4.052 3.960 -0.002 0.000 0.267 50 G C 0.541 175.504 174.900 0.104 0.000 1.406 50 G CA 0.028 45.230 45.100 0.169 0.000 1.048 50 G HN 0.687 nan 8.290 nan 0.000 0.548 51 T N -2.857 111.704 114.554 0.013 0.000 3.055 51 T HA 0.211 4.559 4.350 -0.002 0.000 0.265 51 T C 1.051 175.685 174.700 -0.109 0.000 1.111 51 T CA 1.161 63.215 62.100 -0.075 0.000 1.118 51 T CB -0.359 68.461 68.868 -0.079 0.000 0.909 51 T HN 1.161 nan 8.240 nan 0.000 0.501 52 S N -1.174 114.480 115.700 -0.077 0.000 2.672 52 S HA 0.370 4.839 4.470 -0.002 0.000 0.271 52 S C 0.600 175.145 174.600 -0.091 0.000 1.171 52 S CA -0.702 57.446 58.200 -0.087 0.000 0.817 52 S CB 1.536 64.683 63.200 -0.089 0.000 1.150 52 S HN 0.070 nan 8.310 nan 0.000 0.478 53 Q N 0.883 120.625 119.800 -0.097 0.000 2.084 53 Q HA -0.157 4.181 4.340 -0.002 0.000 0.202 53 Q C 1.301 177.181 176.000 -0.200 0.000 0.978 53 Q CA 2.288 58.015 55.803 -0.126 0.000 0.844 53 Q CB -0.475 28.201 28.738 -0.105 0.000 0.898 53 Q HN 0.870 nan 8.270 nan 0.000 0.426 54 N N -0.262 118.329 118.700 -0.180 0.000 2.370 54 N HA -0.024 4.714 4.740 -0.002 0.000 0.198 54 N C -0.301 175.055 175.510 -0.257 0.000 1.156 54 N CA -0.021 52.892 53.050 -0.229 0.000 0.839 54 N CB 0.209 38.599 38.487 -0.163 0.000 0.989 54 N HN 0.045 nan 8.380 nan 0.000 0.468 55 D N 0.581 120.850 120.400 -0.219 0.000 2.425 55 D HA -0.023 4.615 4.640 -0.002 0.000 0.247 55 D C 1.243 177.343 176.300 -0.333 0.000 1.147 55 D CA -0.091 53.794 54.000 -0.192 0.000 0.879 55 D CB 1.577 42.323 40.800 -0.089 0.000 1.179 55 D HN -0.098 nan 8.370 nan 0.000 0.456 56 V N 3.751 123.423 119.914 -0.404 0.000 2.568 56 V HA -0.082 4.037 4.120 -0.002 0.000 0.253 56 V C 1.886 177.761 176.094 -0.365 0.000 1.072 56 V CA 1.938 63.937 62.300 -0.501 0.000 1.084 56 V CB -0.528 30.780 31.823 -0.859 0.000 0.676 56 V HN 0.950 nan 8.190 nan 0.000 0.469 57 G N -2.433 106.209 108.800 -0.264 0.000 2.367 57 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.181 57 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.181 57 G C 0.492 175.338 174.900 -0.090 0.000 1.000 57 G CA 0.144 45.077 45.100 -0.278 0.000 0.693 57 G HN 0.390 nan 8.290 nan 0.000 0.480 58 Y N 1.368 121.795 120.300 0.212 0.000 2.509 58 Y HA 0.290 4.839 4.550 -0.002 0.000 0.293 58 Y C 2.378 178.495 175.900 0.362 0.000 1.133 58 Y CA 0.911 59.221 58.100 0.350 0.000 1.283 58 Y CB 0.074 38.770 38.460 0.394 0.000 1.001 58 Y HN 0.324 nan 8.280 nan 0.000 0.555 59 G N 0.712 109.699 108.800 0.313 0.000 3.101 59 G HA2 0.395 4.353 3.960 -0.002 0.000 0.272 59 G HA3 0.395 4.353 3.960 -0.002 0.000 0.272 59 G C -0.219 174.687 174.900 0.009 0.000 0.801 59 G CA -0.198 44.920 45.100 0.029 0.000 1.978 59 G HN 0.315 nan 8.290 nan 0.000 0.591 60 A N 1.944 124.787 122.820 0.038 0.000 2.376 60 A HA 0.416 4.735 4.320 -0.002 0.000 0.298 60 A C 0.540 178.070 177.584 -0.091 0.000 1.271 60 A CA -0.552 51.488 52.037 0.005 0.000 0.926 60 A CB 0.244 19.057 19.000 -0.312 0.000 1.141 60 A HN 0.752 nan 8.150 nan 0.000 0.539 61 Y N 2.432 122.717 120.300 -0.026 0.000 2.205 61 Y HA 0.164 4.712 4.550 -0.002 0.000 0.292 61 Y C 0.169 176.126 175.900 0.095 0.000 1.119 61 Y CA 1.452 59.604 58.100 0.088 0.000 1.117 61 Y CB 0.518 39.078 38.460 0.166 0.000 1.037 61 Y HN 0.525 nan 8.280 nan 0.000 0.510 62 D N -0.079 120.205 120.400 -0.192 0.000 2.476 62 D HA 0.206 4.845 4.640 -0.002 0.000 0.251 62 D C 0.214 176.346 176.300 -0.280 0.000 1.291 62 D CA -0.167 53.589 54.000 -0.406 0.000 0.939 62 D CB 0.711 41.287 40.800 -0.372 0.000 1.221 62 D HN 0.309 nan 8.370 nan 0.000 0.567 63 L N 2.568 123.419 121.223 -0.621 0.000 2.450 63 L HA -0.085 4.253 4.340 -0.002 0.000 0.224 63 L C 0.889 177.634 176.870 -0.208 0.000 1.149 63 L CA 0.809 55.207 54.840 -0.737 0.000 0.816 63 L CB -0.262 40.771 42.059 -1.710 0.000 0.932 63 L HN 0.499 nan 8.230 nan 0.000 0.449 64 Y N -1.549 118.660 120.300 -0.151 0.000 2.468 64 Y HA 0.090 4.638 4.550 -0.002 0.000 0.268 64 Y C 0.591 176.682 175.900 0.319 0.000 1.177 64 Y CA -0.409 57.644 58.100 -0.079 0.000 1.265 64 Y CB 0.218 38.448 38.460 -0.384 0.000 1.103 64 Y HN 0.005 nan 8.280 nan 0.000 0.522 65 D N 0.680 121.367 120.400 0.478 0.000 2.477 65 D HA 0.212 4.850 4.640 -0.002 0.000 0.239 65 D C -0.279 176.328 176.300 0.511 0.000 1.102 65 D CA -0.192 54.175 54.000 0.612 0.000 0.901 65 D CB 0.384 41.515 40.800 0.551 0.000 1.026 65 D HN 0.210 nan 8.370 nan 0.000 0.515 66 L N 2.967 124.479 121.223 0.481 0.000 2.862 66 L HA 0.350 4.689 4.340 -0.002 0.000 0.240 66 L C 1.329 178.370 176.870 0.285 0.000 1.283 66 L CA -0.193 54.878 54.840 0.385 0.000 1.117 66 L CB -0.355 41.909 42.059 0.342 0.000 1.444 66 L HN 0.653 nan 8.230 nan 0.000 0.456 67 G N 1.483 110.445 108.800 0.269 0.000 2.248 67 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.263 67 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.263 67 G C 0.440 175.402 174.900 0.103 0.000 1.082 67 G CA 0.543 45.762 45.100 0.198 0.000 0.863 67 G HN 0.792 nan 8.290 nan 0.000 0.495 68 E N -1.528 118.685 120.200 0.021 0.000 2.606 68 E HA 0.456 4.805 4.350 -0.002 0.000 0.224 68 E C 0.130 176.468 176.600 -0.435 0.000 0.930 68 E CA -0.536 55.721 56.400 -0.239 0.000 1.125 68 E CB 0.512 29.994 29.700 -0.365 0.000 1.123 68 E HN 0.345 nan 8.360 nan 0.000 0.522 69 F N 1.343 121.411 119.950 0.196 0.000 2.538 69 F HA 0.384 4.909 4.527 -0.002 0.000 0.325 69 F C 0.232 176.125 175.800 0.154 0.000 1.066 69 F CA -1.577 56.525 58.000 0.171 0.000 0.946 69 F CB 1.172 40.285 39.000 0.188 0.000 1.199 69 F HN -0.155 nan 8.300 nan 0.000 0.473 70 N N 2.880 121.776 118.700 0.327 0.000 2.508 70 N HA 0.153 4.891 4.740 -0.002 0.000 0.253 70 N C -1.306 174.333 175.510 0.215 0.000 1.145 70 N CA 0.117 53.294 53.050 0.212 0.000 0.973 70 N CB -0.141 38.439 38.487 0.155 0.000 1.305 70 N HN 0.637 nan 8.380 nan 0.000 0.506 71 Q N 1.808 121.735 119.800 0.211 0.000 2.379 71 Q HA 0.309 4.647 4.340 -0.002 0.000 0.278 71 Q C -0.287 175.757 176.000 0.073 0.000 1.068 71 Q CA -0.928 54.990 55.803 0.192 0.000 0.816 71 Q CB 1.756 30.725 28.738 0.385 0.000 1.387 71 Q HN 0.195 nan 8.270 nan 0.000 0.413 72 K N -0.130 120.233 120.400 -0.062 0.000 3.160 72 K HA -0.234 4.084 4.320 -0.002 0.000 0.280 72 K C 0.470 177.033 176.600 -0.061 0.000 1.154 72 K CA 1.135 57.340 56.287 -0.136 0.000 0.822 72 K CB -1.896 30.492 32.500 -0.186 0.000 1.239 72 K HN 1.263 nan 8.250 nan 0.000 0.489 73 G N -0.822 107.965 108.800 -0.020 0.000 2.137 73 G HA2 -0.294 3.664 3.960 -0.002 0.000 0.237 73 G HA3 -0.294 3.664 3.960 -0.002 0.000 0.237 73 G C 0.024 174.926 174.900 0.004 0.000 1.002 73 G CA 1.076 46.170 45.100 -0.010 0.000 0.702 73 G HN 0.847 nan 8.290 nan 0.000 0.515 74 T N -2.562 112.009 114.554 0.028 0.000 2.957 74 T HA 0.487 4.836 4.350 -0.002 0.000 0.336 74 T C 0.918 175.661 174.700 0.072 0.000 1.462 74 T CA 0.438 62.558 62.100 0.032 0.000 1.073 74 T CB 1.601 70.471 68.868 0.003 0.000 1.319 74 T HN 0.514 nan 8.240 nan 0.000 0.485 75 V N 3.058 123.013 119.914 0.068 0.000 2.341 75 V HA 0.201 4.320 4.120 -0.002 0.000 0.240 75 V C 1.456 177.605 176.094 0.091 0.000 1.035 75 V CA 1.222 63.577 62.300 0.092 0.000 1.033 75 V CB -0.463 31.402 31.823 0.070 0.000 0.678 75 V HN 0.874 nan 8.190 nan 0.000 0.464 76 R N 1.755 122.292 120.500 0.063 0.000 2.694 76 R HA 0.244 4.582 4.340 -0.002 0.000 0.268 76 R C 0.482 176.806 176.300 0.040 0.000 1.061 76 R CA 0.362 56.502 56.100 0.066 0.000 1.133 76 R CB 0.037 30.360 30.300 0.039 0.000 1.020 76 R HN 0.423 nan 8.270 nan 0.000 0.475 77 T N -1.107 113.481 114.554 0.056 0.000 2.689 77 T HA 0.041 4.389 4.350 -0.002 0.000 0.308 77 T C 1.146 175.705 174.700 -0.235 0.000 1.021 77 T CA -0.280 61.791 62.100 -0.048 0.000 0.973 77 T CB 0.552 69.438 68.868 0.031 0.000 1.113 77 T HN 0.797 nan 8.240 nan 0.000 0.522 78 K N -0.638 119.461 120.400 -0.502 0.000 2.113 78 K HA -0.181 4.138 4.320 -0.002 0.000 0.208 78 K C 1.675 177.805 176.600 -0.784 0.000 1.047 78 K CA 1.703 57.528 56.287 -0.769 0.000 0.928 78 K CB -0.335 31.412 32.500 -1.255 0.000 0.716 78 K HN 0.729 nan 8.250 nan 0.000 0.446 79 Y N -1.113 118.905 120.300 -0.471 0.000 2.476 79 Y HA 0.278 4.827 4.550 -0.002 0.000 0.283 79 Y C 1.237 176.723 175.900 -0.689 0.000 1.109 79 Y CA 0.404 58.031 58.100 -0.788 0.000 1.246 79 Y CB 0.859 38.395 38.460 -1.541 0.000 1.068 79 Y HN 0.242 nan 8.280 nan 0.000 0.552 80 G N -0.620 108.067 108.800 -0.188 0.000 2.339 80 G HA2 0.249 4.207 3.960 -0.002 0.000 0.275 80 G HA3 0.249 4.207 3.960 -0.002 0.000 0.275 80 G C -0.849 174.234 174.900 0.305 0.000 1.323 80 G CA -0.548 44.622 45.100 0.117 0.000 0.927 80 G HN 0.149 nan 8.290 nan 0.000 0.486 81 T N -2.030 112.712 114.554 0.313 0.000 2.912 81 T HA 0.565 4.913 4.350 -0.002 0.000 0.280 81 T C 1.466 176.288 174.700 0.204 0.000 0.989 81 T CA 0.490 62.720 62.100 0.215 0.000 0.995 81 T CB 2.071 71.009 68.868 0.117 0.000 1.077 81 T HN 0.936 nan 8.240 nan 0.000 0.531 82 R N 0.599 121.166 120.500 0.112 0.000 2.091 82 R HA -0.150 4.188 4.340 -0.002 0.000 0.238 82 R C 2.378 178.659 176.300 -0.032 0.000 1.136 82 R CA 2.286 58.404 56.100 0.030 0.000 0.959 82 R CB -0.794 29.526 30.300 0.034 0.000 0.856 82 R HN 0.814 nan 8.270 nan 0.000 0.437 83 S N 0.031 115.730 115.700 -0.002 0.000 2.383 83 S HA -0.173 4.295 4.470 -0.002 0.000 0.227 83 S C 1.937 176.524 174.600 -0.021 0.000 1.026 83 S CA 1.009 59.197 58.200 -0.021 0.000 0.981 83 S CB -0.281 62.917 63.200 -0.003 0.000 0.818 83 S HN 0.498 nan 8.310 nan 0.000 0.472 84 Q N 0.549 120.371 119.800 0.037 0.000 2.096 84 Q HA -0.072 4.266 4.340 -0.002 0.000 0.204 84 Q C 2.253 178.230 176.000 -0.039 0.000 0.982 84 Q CA 1.548 57.399 55.803 0.080 0.000 0.850 84 Q CB -0.483 28.390 28.738 0.224 0.000 0.901 84 Q HN 0.519 nan 8.270 nan 0.000 0.422 85 L N 1.311 122.357 121.223 -0.296 0.000 2.017 85 L HA -0.198 4.141 4.340 -0.002 0.000 0.208 85 L C 1.849 178.459 176.870 -0.433 0.000 1.073 85 L CA 1.895 56.257 54.840 -0.796 0.000 0.745 85 L CB -0.423 40.937 42.059 -1.165 0.000 0.894 85 L HN 0.153 nan 8.230 nan 0.000 0.432 86 E N -0.603 119.431 120.200 -0.276 0.000 2.118 86 E HA -0.213 4.135 4.350 -0.002 0.000 0.195 86 E C 2.130 178.657 176.600 -0.122 0.000 0.992 86 E CA 1.530 57.813 56.400 -0.195 0.000 0.804 86 E CB -0.191 29.417 29.700 -0.153 0.000 0.741 86 E HN 0.763 nan 8.360 nan 0.000 0.458 87 S N 0.531 116.182 115.700 -0.081 0.000 2.436 87 S HA 0.050 4.518 4.470 -0.002 0.000 0.228 87 S C 2.198 176.788 174.600 -0.016 0.000 1.014 87 S CA 0.555 58.748 58.200 -0.011 0.000 0.950 87 S CB 0.078 63.284 63.200 0.009 0.000 0.784 87 S HN 0.268 nan 8.310 nan 0.000 0.504 88 A N 2.393 125.171 122.820 -0.070 0.000 1.877 88 A HA 0.068 4.387 4.320 -0.002 0.000 0.216 88 A C 2.192 179.704 177.584 -0.119 0.000 1.186 88 A CA 1.513 53.497 52.037 -0.088 0.000 0.620 88 A CB -0.892 18.058 19.000 -0.084 0.000 0.822 88 A HN 0.560 nan 8.150 nan 0.000 0.443 89 I N -1.394 119.083 120.570 -0.155 0.000 2.286 89 I HA -0.260 3.909 4.170 -0.002 0.000 0.248 89 I C 2.520 178.599 176.117 -0.062 0.000 1.115 89 I CA 1.699 62.913 61.300 -0.143 0.000 1.392 89 I CB -0.443 37.442 38.000 -0.191 0.000 1.065 89 I HN 0.516 nan 8.210 nan 0.000 0.418 90 H N 1.373 120.363 119.070 -0.133 0.000 2.321 90 H HA -0.134 4.420 4.556 -0.002 0.000 0.300 90 H C 2.173 177.446 175.328 -0.091 0.000 1.087 90 H CA 1.725 57.710 56.048 -0.105 0.000 1.319 90 H CB -0.175 29.533 29.762 -0.089 0.000 1.379 90 H HN 0.278 nan 8.280 nan 0.000 0.501 91 A N 0.788 123.521 122.820 -0.145 0.000 1.883 91 A HA -0.149 4.169 4.320 -0.002 0.000 0.217 91 A C 2.700 180.178 177.584 -0.176 0.000 1.186 91 A CA 1.766 53.687 52.037 -0.193 0.000 0.624 91 A CB -1.038 17.894 19.000 -0.114 0.000 0.822 91 A HN 0.470 nan 8.150 nan 0.000 0.444 92 L N -1.342 119.794 121.223 -0.145 0.000 2.012 92 L HA -0.217 4.122 4.340 -0.002 0.000 0.210 92 L C 2.625 179.417 176.870 -0.130 0.000 1.073 92 L CA 1.867 56.624 54.840 -0.138 0.000 0.748 92 L CB -0.483 41.491 42.059 -0.143 0.000 0.891 92 L HN 0.217 nan 8.230 nan 0.000 0.431 93 K N 0.163 120.490 120.400 -0.123 0.000 2.097 93 K HA -0.119 4.199 4.320 -0.002 0.000 0.206 93 K C 1.827 178.354 176.600 -0.121 0.000 1.049 93 K CA 1.043 57.270 56.287 -0.100 0.000 0.933 93 K CB -0.246 32.223 32.500 -0.052 0.000 0.717 93 K HN 0.183 nan 8.250 nan 0.000 0.442 94 N N 0.328 118.911 118.700 -0.196 0.000 2.396 94 N HA -0.073 4.665 4.740 -0.002 0.000 0.180 94 N C 0.346 175.773 175.510 -0.138 0.000 1.028 94 N CA 0.862 53.789 53.050 -0.204 0.000 0.893 94 N CB -0.109 38.177 38.487 -0.336 0.000 0.967 94 N HN 0.245 nan 8.380 nan 0.000 0.440 95 N N -0.605 118.020 118.700 -0.125 0.000 2.268 95 N HA 0.187 4.926 4.740 -0.002 0.000 0.204 95 N C 0.658 176.121 175.510 -0.077 0.000 1.124 95 N CA 0.341 53.336 53.050 -0.093 0.000 0.838 95 N CB 0.572 39.005 38.487 -0.089 0.000 0.994 95 N HN 0.140 nan 8.380 nan 0.000 0.489 96 G N -0.162 108.591 108.800 -0.078 0.000 2.153 96 G HA2 -0.265 3.693 3.960 -0.002 0.000 0.252 96 G HA3 -0.265 3.693 3.960 -0.002 0.000 0.252 96 G C -0.137 174.722 174.900 -0.069 0.000 0.994 96 G CA 0.242 45.302 45.100 -0.065 0.000 0.698 96 G HN 0.183 nan 8.290 nan 0.000 0.521 97 V N 1.190 121.054 119.914 -0.084 0.000 2.439 97 V HA 0.382 4.501 4.120 -0.002 0.000 0.282 97 V C 0.781 176.805 176.094 -0.117 0.000 1.039 97 V CA -0.614 61.628 62.300 -0.097 0.000 0.913 97 V CB 1.612 33.373 31.823 -0.104 0.000 0.983 97 V HN 0.448 nan 8.190 nan 0.000 0.460 98 Q N 2.413 122.129 119.800 -0.140 0.000 2.354 98 Q HA 0.513 4.851 4.340 -0.002 0.000 0.244 98 Q C -0.955 174.887 176.000 -0.264 0.000 0.969 98 Q CA -0.423 55.275 55.803 -0.175 0.000 0.885 98 Q CB 1.893 30.537 28.738 -0.157 0.000 1.241 98 Q HN 0.592 nan 8.270 nan 0.000 0.461 99 V N 2.629 122.430 119.914 -0.189 0.000 2.444 99 V HA 0.277 4.395 4.120 -0.002 0.000 0.294 99 V C -1.258 174.864 176.094 0.047 0.000 1.022 99 V CA -0.867 61.354 62.300 -0.132 0.000 0.850 99 V CB 0.617 32.374 31.823 -0.110 0.000 0.992 99 V HN 0.557 nan 8.190 nan 0.000 0.426 100 Y N 2.346 122.719 120.300 0.123 0.000 2.331 100 Y HA 0.734 5.282 4.550 -0.003 0.000 0.338 100 Y C 0.807 176.870 175.900 0.272 0.000 0.992 100 Y CA -1.398 56.802 58.100 0.166 0.000 1.121 100 Y CB 1.835 40.452 38.460 0.261 0.000 1.184 100 Y HN 0.708 nan 8.280 nan 0.000 0.469 101 G N 2.390 111.445 108.800 0.424 0.000 2.367 101 G HA2 0.207 4.166 3.960 -0.002 0.000 0.314 101 G HA3 0.207 4.166 3.960 -0.002 0.000 0.314 101 G C -0.548 174.765 174.900 0.689 0.000 1.130 101 G CA -0.507 44.910 45.100 0.528 0.000 0.864 101 G HN 0.518 nan 8.290 nan 0.000 0.486 102 D N -0.106 120.701 120.400 0.677 0.000 2.357 102 D HA 0.305 4.944 4.640 -0.002 0.000 0.242 102 D C -0.414 176.355 176.300 0.782 0.000 1.153 102 D CA 0.283 54.665 54.000 0.636 0.000 0.918 102 D CB 1.711 42.852 40.800 0.568 0.000 1.181 102 D HN 0.024 nan 8.370 nan 0.000 0.435 103 V N 2.852 123.121 119.914 0.592 0.000 2.532 103 V HA 0.181 4.300 4.120 -0.002 0.000 0.294 103 V C -0.287 175.894 176.094 0.146 0.000 1.036 103 V CA -0.798 61.730 62.300 0.380 0.000 0.876 103 V CB 1.939 33.828 31.823 0.110 0.000 1.012 103 V HN 0.302 nan 8.190 nan 0.000 0.432 104 V N 6.575 126.438 119.914 -0.086 0.000 2.304 104 V HA 0.398 4.516 4.120 -0.002 0.000 0.278 104 V C 0.434 176.170 176.094 -0.595 0.000 1.018 104 V CA -0.027 62.138 62.300 -0.226 0.000 0.814 104 V CB 1.341 33.157 31.823 -0.012 0.000 1.021 104 V HN 0.916 nan 8.190 nan 0.000 0.440 105 M N 2.163 121.472 119.600 -0.484 0.000 2.306 105 M HA 0.158 4.636 4.480 -0.002 0.000 0.292 105 M C 1.675 177.719 176.300 -0.427 0.000 1.018 105 M CA 0.105 55.090 55.300 -0.526 0.000 1.007 105 M CB 0.198 32.528 32.600 -0.450 0.000 1.510 105 M HN 0.682 nan 8.290 nan 0.000 0.537 106 N N 1.475 119.947 118.700 -0.379 0.000 2.188 106 N HA -0.089 4.650 4.740 -0.002 0.000 0.184 106 N C 0.278 175.709 175.510 -0.132 0.000 1.018 106 N CA 1.043 53.975 53.050 -0.197 0.000 0.858 106 N CB 0.324 38.794 38.487 -0.028 0.000 0.989 106 N HN 0.445 nan 8.380 nan 0.000 0.426 107 H N -3.074 115.911 119.070 -0.142 0.000 3.017 107 H HA 0.471 5.026 4.556 -0.002 0.000 0.346 107 H C -1.284 173.916 175.328 -0.213 0.000 1.286 107 H CA -1.039 54.958 56.048 -0.086 0.000 1.120 107 H CB 0.819 30.571 29.762 -0.016 0.000 1.860 107 H HN -0.145 nan 8.280 nan 0.000 0.542 108 K N 0.917 121.287 120.400 -0.049 0.000 2.397 108 K HA 0.528 4.847 4.320 -0.002 0.000 0.253 108 K C -0.445 176.139 176.600 -0.027 0.000 0.932 108 K CA -0.735 55.394 56.287 -0.264 0.000 0.795 108 K CB 2.913 34.949 32.500 -0.774 0.000 1.159 108 K HN 0.798 nan 8.250 nan 0.000 0.424 109 G N -0.792 107.905 108.800 -0.171 0.000 2.568 109 G HA2 0.544 4.503 3.960 -0.002 0.000 0.313 109 G HA3 0.544 4.503 3.960 -0.002 0.000 0.313 109 G C 0.288 175.228 174.900 0.066 0.000 1.227 109 G CA -0.434 44.424 45.100 -0.403 0.000 0.979 109 G HN 0.704 nan 8.290 nan 0.000 0.486 110 G N -1.252 107.522 108.800 -0.045 0.000 2.182 110 G HA2 0.209 4.168 3.960 -0.002 0.000 0.248 110 G HA3 0.209 4.168 3.960 -0.002 0.000 0.248 110 G C 0.690 175.507 174.900 -0.139 0.000 1.042 110 G CA 0.450 45.484 45.100 -0.110 0.000 0.775 110 G HN 1.987 nan 8.290 nan 0.000 0.501 111 A N -0.306 122.300 122.820 -0.357 0.000 2.586 111 A HA 0.384 4.703 4.320 -0.002 0.000 0.231 111 A C 1.463 178.890 177.584 -0.260 0.000 1.055 111 A CA 1.048 52.560 52.037 -0.876 0.000 0.756 111 A CB 0.323 18.965 19.000 -0.597 0.000 0.988 111 A HN 0.339 nan 8.150 nan 0.000 0.509 112 D N 0.386 120.641 120.400 -0.241 0.000 2.178 112 D HA 0.189 4.827 4.640 -0.002 0.000 0.202 112 D C 0.803 177.170 176.300 0.111 0.000 0.974 112 D CA 2.047 56.034 54.000 -0.022 0.000 0.841 112 D CB -0.009 40.782 40.800 -0.015 0.000 0.953 112 D HN 0.801 nan 8.370 nan 0.000 0.478 113 A N -0.436 122.440 122.820 0.092 0.000 2.599 113 A HA 0.525 4.843 4.320 -0.002 0.000 0.290 113 A C -0.303 177.161 177.584 -0.200 0.000 1.101 113 A CA -0.561 51.480 52.037 0.007 0.000 0.674 113 A CB 1.101 20.073 19.000 -0.046 0.000 1.277 113 A HN 0.030 nan 8.150 nan 0.000 0.419 114 T N -1.082 113.154 114.554 -0.530 0.000 2.902 114 T HA 0.751 5.100 4.350 -0.002 0.000 0.280 114 T C -0.283 174.238 174.700 -0.298 0.000 0.992 114 T CA -0.408 61.336 62.100 -0.594 0.000 1.015 114 T CB 1.163 69.498 68.868 -0.888 0.000 1.044 114 T HN 0.628 nan 8.240 nan 0.000 0.520 115 E N 0.582 120.636 120.200 -0.244 0.000 2.369 115 E HA 0.351 4.699 4.350 -0.002 0.000 0.270 115 E C -1.182 175.254 176.600 -0.273 0.000 0.909 115 E CA -1.000 55.287 56.400 -0.188 0.000 0.775 115 E CB 1.677 31.335 29.700 -0.070 0.000 1.270 115 E HN 0.640 nan 8.360 nan 0.000 0.445 116 N N 0.471 118.999 118.700 -0.286 0.000 2.422 116 N HA 0.342 5.081 4.740 -0.002 0.000 0.266 116 N C -1.429 173.802 175.510 -0.465 0.000 1.007 116 N CA -0.149 52.708 53.050 -0.322 0.000 0.941 116 N CB 1.315 39.655 38.487 -0.245 0.000 1.115 116 N HN 0.043 nan 8.380 nan 0.000 0.492 117 V N 2.486 122.089 119.914 -0.518 0.000 2.709 117 V HA 0.330 4.448 4.120 -0.002 0.000 0.308 117 V C -0.506 175.262 176.094 -0.543 0.000 1.062 117 V CA -0.933 60.913 62.300 -0.757 0.000 0.901 117 V CB 2.005 33.209 31.823 -1.032 0.000 1.003 117 V HN 0.453 nan 8.190 nan 0.000 0.425 118 L N 4.279 125.188 121.223 -0.522 0.000 2.360 118 L HA 0.738 5.076 4.340 -0.002 0.000 0.276 118 L C 0.276 177.011 176.870 -0.224 0.000 1.121 118 L CA 0.864 55.516 54.840 -0.313 0.000 0.845 118 L CB 0.579 42.494 42.059 -0.240 0.000 1.143 118 L HN 0.944 nan 8.230 nan 0.000 0.452 119 A N 4.328 127.043 122.820 -0.175 0.000 2.594 119 A HA 0.796 5.115 4.320 -0.002 0.000 0.291 119 A C -1.597 175.934 177.584 -0.088 0.000 1.105 119 A CA -0.471 51.540 52.037 -0.043 0.000 0.694 119 A CB 1.762 20.775 19.000 0.022 0.000 1.291 119 A HN 0.645 nan 8.150 nan 0.000 0.410 120 V N 0.242 120.160 119.914 0.006 0.000 2.823 120 V HA 0.523 4.642 4.120 -0.002 0.000 0.312 120 V C -0.511 175.615 176.094 0.053 0.000 1.072 120 V CA -0.557 61.755 62.300 0.021 0.000 0.937 120 V CB 1.857 33.698 31.823 0.030 0.000 1.013 120 V HN 0.992 nan 8.190 nan 0.000 0.430 121 E N 3.267 123.505 120.200 0.063 0.000 2.343 121 E HA 0.501 4.849 4.350 -0.002 0.000 0.269 121 E C -0.656 175.950 176.600 0.010 0.000 1.047 121 E CA -0.292 56.099 56.400 -0.015 0.000 0.874 121 E CB 1.884 31.575 29.700 -0.015 0.000 1.033 121 E HN 0.706 nan 8.360 nan 0.000 0.409 122 V N -0.003 119.911 119.914 -0.001 0.000 3.046 122 V HA 0.429 4.548 4.120 -0.002 0.000 0.316 122 V C -0.224 175.869 176.094 -0.003 0.000 1.104 122 V CA -1.288 61.045 62.300 0.055 0.000 1.006 122 V CB 1.920 33.866 31.823 0.206 0.000 1.058 122 V HN 0.541 nan 8.190 nan 0.000 0.440 123 N N 2.779 121.484 118.700 0.009 0.000 2.452 123 N HA 0.311 5.049 4.740 -0.002 0.000 0.266 123 N C -1.815 173.671 175.510 -0.040 0.000 1.175 123 N CA -1.772 51.265 53.050 -0.021 0.000 0.945 123 N CB 1.284 39.764 38.487 -0.012 0.000 1.063 123 N HN 0.464 nan 8.380 nan 0.000 0.472 124 P HA -0.062 nan 4.420 nan 0.000 0.219 124 P C 0.259 177.503 177.300 -0.094 0.000 1.146 124 P CA 1.105 64.159 63.100 -0.077 0.000 0.808 124 P CB 0.336 31.997 31.700 -0.064 0.000 0.779 125 N N -1.710 116.945 118.700 -0.076 0.000 2.353 125 N HA 0.014 4.753 4.740 -0.002 0.000 0.185 125 N C 0.090 175.554 175.510 -0.076 0.000 1.098 125 N CA 0.555 53.554 53.050 -0.084 0.000 0.872 125 N CB -0.226 38.227 38.487 -0.057 0.000 0.970 125 N HN 0.083 nan 8.380 nan 0.000 0.467 126 N N 0.199 118.864 118.700 -0.058 0.000 2.793 126 N HA 0.175 4.913 4.740 -0.002 0.000 0.251 126 N C -0.125 175.382 175.510 -0.005 0.000 1.308 126 N CA -0.180 52.849 53.050 -0.034 0.000 0.781 126 N CB 0.530 39.008 38.487 -0.014 0.000 1.439 126 N HN -0.293 nan 8.380 nan 0.000 0.562 127 R N 0.678 121.164 120.500 -0.023 0.000 2.316 127 R HA 0.236 4.575 4.340 -0.002 0.000 0.202 127 R C 1.023 177.462 176.300 0.231 0.000 1.029 127 R CA 0.366 56.494 56.100 0.048 0.000 1.018 127 R CB -0.006 30.166 30.300 -0.214 0.000 0.888 127 R HN 0.442 nan 8.270 nan 0.000 0.471 128 N N 0.424 119.210 118.700 0.144 0.000 2.494 128 N HA -0.096 4.642 4.740 -0.002 0.000 0.182 128 N C 0.041 175.616 175.510 0.108 0.000 1.076 128 N CA 0.455 53.597 53.050 0.154 0.000 0.908 128 N CB 0.236 38.768 38.487 0.075 0.000 0.967 128 N HN 0.350 nan 8.380 nan 0.000 0.449 129 Q N 1.482 121.334 119.800 0.086 0.000 2.340 129 Q HA 0.138 4.476 4.340 -0.002 0.000 0.259 129 Q C -1.043 174.994 176.000 0.061 0.000 0.964 129 Q CA -0.337 55.498 55.803 0.054 0.000 0.900 129 Q CB 0.731 29.486 28.738 0.028 0.000 1.228 129 Q HN 0.130 nan 8.270 nan 0.000 0.449 130 E N 4.317 124.549 120.200 0.053 0.000 2.290 130 E HA 0.107 4.455 4.350 -0.002 0.000 0.277 130 E C 0.443 177.063 176.600 0.033 0.000 1.035 130 E CA -0.003 56.425 56.400 0.047 0.000 0.873 130 E CB 0.740 30.464 29.700 0.040 0.000 1.029 130 E HN 0.695 nan 8.360 nan 0.000 0.419 131 I N -0.668 119.921 120.570 0.031 0.000 4.147 131 I HA 0.215 4.384 4.170 -0.002 0.000 0.329 131 I C 0.138 176.274 176.117 0.031 0.000 1.424 131 I CA -0.398 60.913 61.300 0.019 0.000 1.127 131 I CB 0.590 38.589 38.000 -0.001 0.000 1.128 131 I HN 0.244 nan 8.210 nan 0.000 0.417 132 S N -0.174 115.563 115.700 0.063 0.000 2.651 132 S HA 0.813 5.282 4.470 -0.002 0.000 0.279 132 S C 0.172 174.836 174.600 0.106 0.000 1.148 132 S CA -0.279 57.980 58.200 0.099 0.000 0.837 132 S CB 1.121 64.444 63.200 0.203 0.000 1.138 132 S HN 0.245 nan 8.310 nan 0.000 0.478 133 G N 0.156 109.026 108.800 0.117 0.000 2.634 133 G HA2 0.442 4.400 3.960 -0.002 0.000 0.255 133 G HA3 0.442 4.400 3.960 -0.002 0.000 0.255 133 G C -0.919 174.094 174.900 0.189 0.000 1.205 133 G CA -0.493 44.676 45.100 0.115 0.000 0.884 133 G HN 0.719 nan 8.290 nan 0.000 0.549 134 D N -0.311 120.166 120.400 0.128 0.000 2.382 134 D HA 0.441 5.079 4.640 -0.002 0.000 0.245 134 D C -0.124 176.301 176.300 0.209 0.000 1.120 134 D CA 0.872 54.935 54.000 0.105 0.000 0.890 134 D CB 0.863 41.686 40.800 0.039 0.000 1.201 134 D HN 0.433 nan 8.370 nan 0.000 0.433 135 Y N -2.509 117.796 120.300 0.008 0.000 2.689 135 Y HA 0.490 5.038 4.550 -0.002 0.000 0.333 135 Y C -0.821 175.048 175.900 -0.051 0.000 1.208 135 Y CA -1.266 56.823 58.100 -0.018 0.000 1.055 135 Y CB 0.576 39.037 38.460 0.001 0.000 1.304 135 Y HN 0.058 nan 8.280 nan 0.000 0.455 136 T N 4.076 118.660 114.554 0.050 0.000 2.780 136 T HA 0.593 4.941 4.350 -0.002 0.000 0.294 136 T C -0.076 174.551 174.700 -0.120 0.000 0.949 136 T CA -0.343 61.689 62.100 -0.114 0.000 1.074 136 T CB -0.070 68.738 68.868 -0.101 0.000 0.910 136 T HN 0.692 nan 8.240 nan 0.000 0.501 137 I N -0.126 120.279 120.570 -0.276 0.000 2.910 137 I HA 0.666 4.835 4.170 -0.002 0.000 0.310 137 I C -0.201 175.734 176.117 -0.303 0.000 1.043 137 I CA -1.143 59.972 61.300 -0.308 0.000 1.053 137 I CB 2.026 39.719 38.000 -0.512 0.000 1.242 137 I HN 0.395 nan 8.210 nan 0.000 0.452 138 E N 2.829 122.844 120.200 -0.308 0.000 2.055 138 E HA 0.602 4.950 4.350 -0.002 0.000 0.274 138 E C -1.039 175.360 176.600 -0.335 0.000 0.949 138 E CA -0.678 55.528 56.400 -0.325 0.000 0.775 138 E CB 1.315 30.824 29.700 -0.318 0.000 1.097 138 E HN 0.800 nan 8.360 nan 0.000 0.404 139 A N 4.197 126.852 122.820 -0.277 0.000 2.337 139 A HA 0.368 4.687 4.320 -0.002 0.000 0.329 139 A C -1.324 176.204 177.584 -0.093 0.000 1.146 139 A CA -0.693 51.298 52.037 -0.076 0.000 0.800 139 A CB 0.501 19.569 19.000 0.113 0.000 1.220 139 A HN 0.716 nan 8.150 nan 0.000 0.472 140 W N 2.226 123.593 121.300 0.111 0.000 2.247 140 W HA 0.371 5.030 4.660 -0.002 0.000 0.394 140 W C 0.829 177.355 176.519 0.012 0.000 0.939 140 W CA 0.418 57.786 57.345 0.038 0.000 1.548 140 W CB 0.687 30.180 29.460 0.054 0.000 1.610 140 W HN 0.801 nan 8.180 nan 0.000 0.336 141 T N -1.927 112.745 114.554 0.197 0.000 3.058 141 T HA 0.148 4.497 4.350 -0.002 0.000 0.278 141 T C 0.307 175.278 174.700 0.451 0.000 0.974 141 T CA -0.515 61.787 62.100 0.337 0.000 0.893 141 T CB 0.154 69.309 68.868 0.479 0.000 1.138 141 T HN 0.150 nan 8.240 nan 0.000 0.529 142 K N 1.151 121.628 120.400 0.129 0.000 2.253 142 K HA 0.552 4.870 4.320 -0.002 0.000 0.277 142 K C -1.700 174.839 176.600 -0.102 0.000 1.053 142 K CA -0.866 55.490 56.287 0.115 0.000 0.892 142 K CB 0.345 32.870 32.500 0.040 0.000 1.102 142 K HN 0.112 nan 8.250 nan 0.000 0.469 143 F N 3.220 123.182 119.950 0.020 0.000 2.460 143 F HA 0.268 4.794 4.527 -0.002 0.000 0.341 143 F C 0.501 175.984 175.800 -0.528 0.000 1.130 143 F CA -0.705 57.109 58.000 -0.310 0.000 0.962 143 F CB 1.812 40.527 39.000 -0.475 0.000 1.171 143 F HN 0.591 nan 8.300 nan 0.000 0.436 144 D N 2.540 122.736 120.400 -0.340 0.000 2.479 144 D HA 0.091 4.729 4.640 -0.002 0.000 0.221 144 D C -0.102 176.161 176.300 -0.062 0.000 1.104 144 D CA 0.424 54.315 54.000 -0.182 0.000 0.849 144 D CB 0.392 41.176 40.800 -0.028 0.000 1.072 144 D HN 0.409 nan 8.370 nan 0.000 0.502 145 F N 0.131 120.203 119.950 0.204 0.000 2.803 145 F HA -0.152 4.374 4.527 -0.002 0.000 0.323 145 F C -1.537 174.326 175.800 0.105 0.000 1.033 145 F CA -0.469 57.631 58.000 0.166 0.000 1.066 145 F CB -1.752 37.263 39.000 0.026 0.000 1.283 145 F HN 0.095 nan 8.300 nan 0.000 0.816 146 P HA -0.120 nan 4.420 nan 0.000 0.218 146 P C 1.785 179.159 177.300 0.124 0.000 1.149 146 P CA 1.999 65.183 63.100 0.141 0.000 0.817 146 P CB 0.094 31.862 31.700 0.113 0.000 0.785 147 G N 0.118 109.021 108.800 0.172 0.000 2.421 147 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.217 147 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.217 147 G C 1.849 176.779 174.900 0.050 0.000 1.143 147 G CA 0.363 45.560 45.100 0.161 0.000 0.784 147 G HN 0.288 nan 8.290 nan 0.000 0.541 148 R N -0.275 120.154 120.500 -0.119 0.000 2.237 148 R HA 0.320 4.659 4.340 -0.002 0.000 0.195 148 R C 1.750 177.796 176.300 -0.423 0.000 0.956 148 R CA 1.147 56.845 56.100 -0.669 0.000 1.029 148 R CB -0.163 29.649 30.300 -0.812 0.000 0.972 148 R HN 0.355 nan 8.270 nan 0.000 0.493 149 G N 1.168 109.880 108.800 -0.146 0.000 2.583 149 G HA2 -0.384 3.575 3.960 -0.002 0.000 0.292 149 G HA3 -0.384 3.575 3.960 -0.002 0.000 0.292 149 G C 0.066 174.895 174.900 -0.119 0.000 1.203 149 G CA 0.450 45.498 45.100 -0.088 0.000 0.987 149 G HN 0.453 nan 8.290 nan 0.000 0.554 150 N N 1.256 119.874 118.700 -0.136 0.000 2.235 150 N HA 0.253 4.991 4.740 -0.002 0.000 0.209 150 N C 0.386 175.757 175.510 -0.232 0.000 1.122 150 N CA 0.778 53.739 53.050 -0.147 0.000 0.845 150 N CB 0.396 38.831 38.487 -0.086 0.000 1.004 150 N HN 0.583 nan 8.380 nan 0.000 0.499 151 T N 1.208 115.560 114.554 -0.336 0.000 2.867 151 T HA -0.039 4.309 4.350 -0.002 0.000 0.297 151 T C 0.366 174.744 174.700 -0.536 0.000 0.989 151 T CA 0.341 62.149 62.100 -0.486 0.000 1.159 151 T CB 0.256 68.767 68.868 -0.596 0.000 0.928 151 T HN 0.295 nan 8.240 nan 0.000 0.538 152 Y N 0.291 120.514 120.300 -0.129 0.000 3.035 152 Y HA -0.280 4.268 4.550 -0.002 0.000 0.474 152 Y C 0.997 176.564 175.900 -0.556 0.000 1.222 152 Y CA 1.253 59.190 58.100 -0.272 0.000 2.575 152 Y CB -1.735 36.509 38.460 -0.360 0.000 0.874 152 Y HN 0.708 nan 8.280 nan 0.000 0.516 153 S N 0.303 115.684 115.700 -0.532 0.000 2.566 153 S HA 0.517 4.985 4.470 -0.002 0.000 0.273 153 S C -0.205 174.230 174.600 -0.276 0.000 1.157 153 S CA -0.154 57.719 58.200 -0.545 0.000 0.938 153 S CB 1.282 63.779 63.200 -1.172 0.000 1.087 153 S HN 0.305 nan 8.310 nan 0.000 0.474 154 D N 2.847 123.176 120.400 -0.118 0.000 2.340 154 D HA 0.094 4.732 4.640 -0.002 0.000 0.217 154 D C 0.154 176.471 176.300 0.028 0.000 1.081 154 D CA -0.303 53.674 54.000 -0.040 0.000 0.842 154 D CB -0.323 40.456 40.800 -0.034 0.000 0.934 154 D HN 0.366 nan 8.370 nan 0.000 0.511 155 F N 2.125 122.005 119.950 -0.116 0.000 2.543 155 F HA 0.211 4.737 4.527 -0.002 0.000 0.375 155 F C 0.385 176.182 175.800 -0.004 0.000 1.075 155 F CA -0.098 57.820 58.000 -0.137 0.000 1.225 155 F CB 0.520 39.376 39.000 -0.240 0.000 1.099 155 F HN -0.339 nan 8.300 nan 0.000 0.561 156 K N 5.570 125.742 120.400 -0.380 0.000 2.203 156 K HA 0.256 4.574 4.320 -0.002 0.000 0.251 156 K C -1.443 174.948 176.600 -0.349 0.000 0.944 156 K CA -0.542 55.673 56.287 -0.120 0.000 0.829 156 K CB 1.433 33.879 32.500 -0.089 0.000 1.125 156 K HN 0.590 nan 8.250 nan 0.000 0.430 157 W N 1.712 123.007 121.300 -0.008 0.000 2.496 157 W HA 0.443 5.102 4.660 -0.002 0.000 0.327 157 W C 0.618 177.246 176.519 0.182 0.000 1.086 157 W CA -0.490 56.919 57.345 0.107 0.000 1.222 157 W CB 1.061 30.614 29.460 0.155 0.000 1.304 157 W HN 0.173 nan 8.180 nan 0.000 0.547 158 R N 1.943 122.571 120.500 0.214 0.000 2.869 158 R HA 0.188 4.526 4.340 -0.002 0.000 0.263 158 R C 1.278 177.496 176.300 -0.136 0.000 1.066 158 R CA -0.809 55.196 56.100 -0.158 0.000 0.960 158 R CB 0.214 30.044 30.300 -0.784 0.000 1.221 158 R HN 0.860 nan 8.270 nan 0.000 0.474 159 W N 1.764 123.071 121.300 0.011 0.000 2.308 159 W HA -0.272 4.386 4.660 -0.002 0.000 0.301 159 W C 1.109 177.756 176.519 0.213 0.000 1.220 159 W CA 1.564 59.037 57.345 0.213 0.000 1.240 159 W CB -0.957 28.423 29.460 -0.133 0.000 1.142 159 W HN 0.741 nan 8.180 nan 0.000 0.521 160 Y N -0.192 119.414 120.300 -1.155 0.000 2.583 160 Y HA 0.136 4.684 4.550 -0.002 0.000 0.293 160 Y C 1.751 177.267 175.900 -0.639 0.000 1.157 160 Y CA 1.329 58.698 58.100 -1.218 0.000 1.315 160 Y CB -1.729 35.783 38.460 -1.579 0.000 1.021 160 Y HN 0.056 nan 8.280 nan 0.000 0.536 161 H N -0.838 117.872 119.070 -0.601 0.000 2.539 161 H HA 0.215 4.769 4.556 -0.002 0.000 0.267 161 H C -0.781 174.268 175.328 -0.465 0.000 0.982 161 H CA -0.167 55.496 56.048 -0.641 0.000 1.146 161 H CB 0.038 29.335 29.762 -0.775 0.000 1.382 161 H HN 0.199 nan 8.280 nan 0.000 0.577 162 F N -0.600 119.530 119.950 0.300 0.000 2.561 162 F HA 0.209 4.735 4.527 -0.002 0.000 0.321 162 F C 0.705 176.666 175.800 0.268 0.000 1.065 162 F CA -1.174 57.023 58.000 0.330 0.000 0.934 162 F CB 1.661 40.921 39.000 0.433 0.000 1.215 162 F HN -0.116 nan 8.300 nan 0.000 0.471 163 D N 0.311 120.916 120.400 0.341 0.000 2.301 163 D HA 0.307 4.946 4.640 -0.002 0.000 0.206 163 D C 0.767 176.866 176.300 -0.335 0.000 0.979 163 D CA 0.857 54.917 54.000 0.099 0.000 0.874 163 D CB 0.811 41.761 40.800 0.250 0.000 0.968 163 D HN 0.671 nan 8.370 nan 0.000 0.510 164 G N -0.551 108.031 108.800 -0.364 0.000 2.349 164 G HA2 0.452 4.410 3.960 -0.002 0.000 0.294 164 G HA3 0.452 4.410 3.960 -0.002 0.000 0.294 164 G C -1.522 173.318 174.900 -0.101 0.000 1.380 164 G CA -0.157 44.587 45.100 -0.593 0.000 0.811 164 G HN 0.144 nan 8.290 nan 0.000 0.519 165 V N -2.991 116.913 119.914 -0.017 0.000 3.206 165 V HA 0.847 4.965 4.120 -0.002 0.000 0.305 165 V C -0.611 175.568 176.094 0.142 0.000 1.257 165 V CA -0.114 62.326 62.300 0.233 0.000 1.057 165 V CB 2.274 34.291 31.823 0.323 0.000 1.075 165 V HN 0.966 nan 8.190 nan 0.000 0.443 166 D N -0.830 119.740 120.400 0.284 0.000 2.501 166 D HA 0.164 4.803 4.640 -0.002 0.000 0.224 166 D C -0.205 176.467 176.300 0.619 0.000 1.202 166 D CA 0.052 54.222 54.000 0.283 0.000 0.829 166 D CB 0.488 41.401 40.800 0.189 0.000 1.023 166 D HN 0.739 nan 8.370 nan 0.000 0.499 167 W N 1.549 123.058 121.300 0.348 0.000 3.132 167 W HA 0.298 4.957 4.660 -0.002 0.000 0.337 167 W C -1.888 174.683 176.519 0.086 0.000 1.082 167 W CA -0.699 56.806 57.345 0.267 0.000 1.242 167 W CB 1.947 31.546 29.460 0.231 0.000 1.354 167 W HN -0.245 nan 8.180 nan 0.000 0.461 168 D N 4.152 124.215 120.400 -0.561 0.000 2.412 168 D HA 0.058 4.697 4.640 -0.002 0.000 0.224 168 D C 0.923 176.780 176.300 -0.738 0.000 1.093 168 D CA 0.008 53.623 54.000 -0.642 0.000 0.850 168 D CB 1.726 42.157 40.800 -0.614 0.000 1.046 168 D HN 0.385 nan 8.370 nan 0.000 0.507 169 Q N 2.216 121.760 119.800 -0.426 0.000 2.234 169 Q HA -0.152 4.186 4.340 -0.002 0.000 0.206 169 Q C 1.587 177.445 176.000 -0.237 0.000 0.980 169 Q CA 1.804 57.489 55.803 -0.197 0.000 0.869 169 Q CB -0.039 28.670 28.738 -0.047 0.000 0.912 169 Q HN 0.476 nan 8.270 nan 0.000 0.436 170 S N -1.566 113.962 115.700 -0.287 0.000 2.489 170 S HA 0.042 4.510 4.470 -0.002 0.000 0.228 170 S C 1.604 176.030 174.600 -0.290 0.000 0.995 170 S CA 0.483 58.543 58.200 -0.232 0.000 0.934 170 S CB 0.152 63.241 63.200 -0.186 0.000 0.771 170 S HN 0.415 nan 8.310 nan 0.000 0.522 171 R N -0.242 119.990 120.500 -0.447 0.000 2.470 171 R HA 0.289 4.627 4.340 -0.002 0.000 0.210 171 R C -0.071 175.666 176.300 -0.938 0.000 0.873 171 R CA 0.284 55.984 56.100 -0.666 0.000 1.015 171 R CB 0.076 29.974 30.300 -0.669 0.000 1.348 171 R HN 0.311 nan 8.270 nan 0.000 0.650 172 Q N 0.457 119.706 119.800 -0.920 0.000 2.478 172 Q HA -0.171 4.168 4.340 -0.002 0.000 0.286 172 Q C -1.208 174.428 176.000 -0.605 0.000 1.299 172 Q CA 0.376 55.556 55.803 -1.038 0.000 0.826 172 Q CB -1.673 26.808 28.738 -0.428 0.000 1.199 172 Q HN 0.125 nan 8.270 nan 0.000 0.451 173 F N 1.127 120.931 119.950 -0.243 0.000 2.389 173 F HA 0.204 4.729 4.527 -0.002 0.000 0.337 173 F C 1.488 177.366 175.800 0.131 0.000 1.112 173 F CA -0.233 57.763 58.000 -0.008 0.000 1.192 173 F CB 0.550 39.568 39.000 0.030 0.000 1.185 173 F HN -0.006 nan 8.300 nan 0.000 0.552 174 Q N 0.605 120.641 119.800 0.392 0.000 2.212 174 Q HA 0.166 4.505 4.340 -0.002 0.000 0.238 174 Q C 0.233 176.350 176.000 0.193 0.000 0.955 174 Q CA -0.704 55.292 55.803 0.322 0.000 0.906 174 Q CB 0.774 29.657 28.738 0.242 0.000 1.215 174 Q HN 0.720 nan 8.270 nan 0.000 0.478 175 N N 0.190 118.973 118.700 0.137 0.000 2.725 175 N HA -0.169 4.570 4.740 -0.002 0.000 0.249 175 N C -1.404 174.103 175.510 -0.006 0.000 1.103 175 N CA 0.643 53.725 53.050 0.053 0.000 0.707 175 N CB -0.089 38.416 38.487 0.029 0.000 1.043 175 N HN 0.393 nan 8.380 nan 0.000 0.553 176 R N 0.205 120.698 120.500 -0.013 0.000 2.711 176 R HA 0.630 4.969 4.340 -0.002 0.000 0.284 176 R C -0.049 176.058 176.300 -0.322 0.000 0.968 176 R CA -0.684 55.283 56.100 -0.221 0.000 0.924 176 R CB 1.144 31.238 30.300 -0.344 0.000 1.162 176 R HN 0.227 nan 8.270 nan 0.000 0.465 177 I N 2.341 122.643 120.570 -0.446 0.000 2.498 177 I HA 0.347 4.516 4.170 -0.002 0.000 0.290 177 I C -1.065 174.802 176.117 -0.416 0.000 1.032 177 I CA -0.952 60.103 61.300 -0.409 0.000 1.073 177 I CB 1.664 39.485 38.000 -0.299 0.000 1.251 177 I HN 0.402 nan 8.210 nan 0.000 0.426 178 Y N 4.845 125.112 120.300 -0.055 0.000 2.328 178 Y HA 0.405 4.954 4.550 -0.002 0.000 0.337 178 Y C 0.072 175.960 175.900 -0.021 0.000 0.966 178 Y CA -0.786 57.312 58.100 -0.004 0.000 1.136 178 Y CB 1.398 39.867 38.460 0.016 0.000 1.170 178 Y HN 0.375 nan 8.280 nan 0.000 0.470 179 K N 3.820 124.269 120.400 0.082 0.000 2.227 179 K HA 0.386 4.704 4.320 -0.002 0.000 0.280 179 K C -1.084 175.539 176.600 0.038 0.000 1.041 179 K CA -0.545 55.624 56.287 -0.197 0.000 0.905 179 K CB 0.506 32.775 32.500 -0.385 0.000 1.068 179 K HN 0.412 nan 8.250 nan 0.000 0.470 180 F N 2.946 122.865 119.950 -0.052 0.000 2.459 180 F HA 0.231 4.757 4.527 -0.002 0.000 0.346 180 F C 1.303 177.112 175.800 0.014 0.000 1.128 180 F CA -0.495 57.529 58.000 0.041 0.000 1.268 180 F CB 0.345 39.489 39.000 0.241 0.000 1.161 180 F HN 0.370 nan 8.300 nan 0.000 0.583 181 R N 0.734 121.353 120.500 0.197 0.000 2.549 181 R HA 0.772 5.111 4.340 -0.002 0.000 0.267 181 R C 0.296 176.717 176.300 0.202 0.000 1.045 181 R CA -0.431 55.739 56.100 0.115 0.000 1.115 181 R CB 1.078 31.392 30.300 0.023 0.000 1.121 181 R HN 0.873 nan 8.270 nan 0.000 0.543 182 G N 0.566 109.466 108.800 0.166 0.000 2.359 182 G HA2 -0.095 3.864 3.960 -0.002 0.000 0.314 182 G HA3 -0.095 3.864 3.960 -0.002 0.000 0.314 182 G C -1.637 173.347 174.900 0.140 0.000 1.364 182 G CA -0.898 44.335 45.100 0.222 0.000 0.978 182 G HN 0.427 nan 8.290 nan 0.000 0.615 183 D N 0.526 120.994 120.400 0.113 0.000 2.371 183 D HA 0.445 5.084 4.640 -0.002 0.000 0.256 183 D C 1.432 177.766 176.300 0.057 0.000 1.193 183 D CA 1.828 55.865 54.000 0.062 0.000 0.881 183 D CB 0.732 41.552 40.800 0.033 0.000 1.143 183 D HN 1.836 nan 8.370 nan 0.000 0.473 184 G N 3.402 112.230 108.800 0.047 0.000 2.198 184 G HA2 -0.257 3.701 3.960 -0.002 0.000 0.260 184 G HA3 -0.257 3.701 3.960 -0.002 0.000 0.260 184 G C 0.322 175.260 174.900 0.063 0.000 1.025 184 G CA 0.011 45.138 45.100 0.045 0.000 0.769 184 G HN 0.397 nan 8.290 nan 0.000 0.507 185 K N 0.441 120.884 120.400 0.072 0.000 2.285 185 K HA 0.732 5.050 4.320 -0.002 0.000 0.286 185 K C 0.329 176.922 176.600 -0.013 0.000 1.072 185 K CA 0.664 56.993 56.287 0.070 0.000 0.913 185 K CB 1.313 33.893 32.500 0.133 0.000 1.067 185 K HN 1.018 nan 8.250 nan 0.000 0.479 186 A N 3.462 126.263 122.820 -0.032 0.000 2.612 186 A HA 0.482 4.801 4.320 -0.002 0.000 0.293 186 A C -1.575 176.001 177.584 -0.013 0.000 1.075 186 A CA -0.960 51.021 52.037 -0.094 0.000 0.680 186 A CB 0.498 19.507 19.000 0.014 0.000 1.279 186 A HN 0.672 nan 8.150 nan 0.000 0.411 187 W N 1.601 122.983 121.300 0.137 0.000 2.193 187 W HA 0.244 4.903 4.660 -0.002 0.000 0.338 187 W C -0.110 176.517 176.519 0.179 0.000 1.310 187 W CA -0.062 57.380 57.345 0.161 0.000 1.243 187 W CB 0.474 30.034 29.460 0.167 0.000 1.165 187 W HN 0.573 nan 8.180 nan 0.000 0.566 188 D N 1.495 122.166 120.400 0.451 0.000 2.368 188 D HA 0.027 4.665 4.640 -0.002 0.000 0.240 188 D C -0.485 176.050 176.300 0.391 0.000 1.169 188 D CA 0.310 54.505 54.000 0.325 0.000 0.906 188 D CB 0.723 41.654 40.800 0.218 0.000 1.187 188 D HN 0.390 nan 8.370 nan 0.000 0.435 189 W N 0.998 122.346 121.300 0.080 0.000 3.274 189 W HA 0.189 4.847 4.660 -0.002 0.000 0.327 189 W C -1.005 175.512 176.519 -0.002 0.000 1.172 189 W CA -0.635 56.723 57.345 0.021 0.000 1.217 189 W CB 1.523 31.012 29.460 0.047 0.000 1.376 189 W HN 0.338 nan 8.180 nan 0.000 0.507 190 E N 3.450 123.194 120.200 -0.760 0.000 2.259 190 E HA 0.412 4.761 4.350 -0.002 0.000 0.281 190 E C -0.548 175.289 176.600 -1.271 0.000 1.027 190 E CA -0.196 55.178 56.400 -1.710 0.000 0.838 190 E CB 1.407 30.162 29.700 -1.574 0.000 1.066 190 E HN 0.327 nan 8.360 nan 0.000 0.401 191 V N 0.715 120.009 119.914 -1.034 0.000 3.156 191 V HA 0.436 4.554 4.120 -0.002 0.000 0.311 191 V C -0.288 175.609 176.094 -0.329 0.000 1.208 191 V CA -1.212 60.728 62.300 -0.601 0.000 1.063 191 V CB 1.492 33.255 31.823 -0.100 0.000 1.098 191 V HN 0.754 nan 8.190 nan 0.000 0.452 192 D N 0.669 121.068 120.400 -0.001 0.000 2.423 192 D HA 0.247 4.886 4.640 -0.002 0.000 0.238 192 D C 1.194 177.635 176.300 0.234 0.000 1.142 192 D CA 0.892 54.999 54.000 0.179 0.000 0.884 192 D CB 1.433 42.284 40.800 0.086 0.000 1.199 192 D HN 0.927 nan 8.370 nan 0.000 0.438 193 S N 1.820 117.677 115.700 0.262 0.000 2.556 193 S HA 0.016 4.484 4.470 -0.002 0.000 0.216 193 S C 0.680 175.370 174.600 0.150 0.000 0.970 193 S CA -0.545 57.806 58.200 0.251 0.000 0.912 193 S CB -0.204 63.162 63.200 0.277 0.000 0.790 193 S HN 0.633 nan 8.310 nan 0.000 0.504 194 E N 2.280 122.572 120.200 0.153 0.000 2.452 194 E HA -0.019 4.329 4.350 -0.002 0.000 0.261 194 E C -0.317 176.179 176.600 -0.173 0.000 0.987 194 E CA 0.118 56.537 56.400 0.032 0.000 0.926 194 E CB 0.051 29.814 29.700 0.105 0.000 0.934 194 E HN 0.334 nan 8.360 nan 0.000 0.452 195 N N 2.915 121.504 118.700 -0.185 0.000 2.741 195 N HA -0.249 4.490 4.740 -0.002 0.000 0.250 195 N C 0.677 176.117 175.510 -0.116 0.000 1.115 195 N CA 1.066 53.989 53.050 -0.212 0.000 0.724 195 N CB -1.700 36.541 38.487 -0.410 0.000 1.090 195 N HN 0.892 nan 8.380 nan 0.000 0.558 196 G N 0.345 109.123 108.800 -0.038 0.000 4.039 196 G HA2 -0.376 3.583 3.960 -0.002 0.000 0.220 196 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.220 196 G C -0.151 174.782 174.900 0.055 0.000 1.391 196 G CA 0.644 45.748 45.100 0.007 0.000 0.920 196 G HN 0.744 nan 8.290 nan 0.000 0.599 197 N N -0.767 117.946 118.700 0.023 0.000 2.519 197 N HA 0.373 5.111 4.740 -0.002 0.000 0.291 197 N C -1.083 174.439 175.510 0.021 0.000 1.107 197 N CA -0.506 52.598 53.050 0.090 0.000 0.904 197 N CB 1.133 39.679 38.487 0.098 0.000 1.500 197 N HN 0.136 nan 8.380 nan 0.000 0.510 198 Y N 2.508 122.810 120.300 0.004 0.000 2.645 198 Y HA 0.150 4.698 4.550 -0.002 0.000 0.307 198 Y C 1.439 177.367 175.900 0.046 0.000 1.151 198 Y CA -0.653 57.454 58.100 0.011 0.000 1.291 198 Y CB -0.260 38.234 38.460 0.057 0.000 1.135 198 Y HN 0.636 nan 8.280 nan 0.000 0.523 199 D N -0.132 120.335 120.400 0.112 0.000 2.104 199 D HA -0.255 4.384 4.640 -0.002 0.000 0.194 199 D C 0.208 176.502 176.300 -0.010 0.000 0.994 199 D CA 1.152 55.201 54.000 0.082 0.000 0.830 199 D CB -0.278 40.629 40.800 0.179 0.000 0.959 199 D HN 0.273 nan 8.370 nan 0.000 0.452 200 Y N 0.217 120.325 120.300 -0.321 0.000 2.359 200 Y HA 0.296 4.845 4.550 -0.002 0.000 0.334 200 Y C 0.610 176.446 175.900 -0.107 0.000 1.058 200 Y CA -0.362 57.573 58.100 -0.275 0.000 1.244 200 Y CB 0.943 39.060 38.460 -0.571 0.000 1.187 200 Y HN -0.013 nan 8.280 nan 0.000 0.510 201 L N 6.029 126.659 121.223 -0.989 0.000 2.614 201 L HA 0.459 4.798 4.340 -0.002 0.000 0.185 201 L C -0.404 176.039 176.870 -0.711 0.000 1.098 201 L CA 0.836 55.237 54.840 -0.732 0.000 0.852 201 L CB 0.281 41.828 42.059 -0.853 0.000 1.213 201 L HN 0.744 nan 8.230 nan 0.000 0.491 202 M N -4.510 114.563 119.600 -0.879 0.000 2.833 202 M HA 0.362 4.840 4.480 -0.002 0.000 0.270 202 M C -0.637 175.488 176.300 -0.291 0.000 1.209 202 M CA -0.789 54.210 55.300 -0.503 0.000 0.826 202 M CB 1.484 33.775 32.600 -0.515 0.000 1.657 202 M HN 0.103 nan 8.290 nan 0.000 0.492 203 Y N -0.586 119.684 120.300 -0.049 0.000 2.909 203 Y HA -0.162 4.387 4.550 -0.002 0.000 0.465 203 Y C 0.440 176.435 175.900 0.158 0.000 1.206 203 Y CA 1.151 59.273 58.100 0.036 0.000 2.474 203 Y CB -1.746 36.687 38.460 -0.044 0.000 1.242 203 Y HN 1.142 nan 8.280 nan 0.000 0.634 204 A N 1.169 124.155 122.820 0.277 0.000 2.276 204 A HA 0.483 4.802 4.320 -0.002 0.000 0.300 204 A C -0.778 176.911 177.584 0.175 0.000 1.235 204 A CA 0.128 52.183 52.037 0.031 0.000 0.867 204 A CB 0.338 18.949 19.000 -0.649 0.000 1.137 204 A HN 0.447 nan 8.150 nan 0.000 0.527 205 D N 2.455 123.067 120.400 0.354 0.000 2.317 205 D HA 0.340 4.979 4.640 -0.002 0.000 0.252 205 D C 0.007 176.631 176.300 0.539 0.000 1.174 205 D CA 0.103 54.329 54.000 0.376 0.000 0.866 205 D CB 0.891 41.957 40.800 0.443 0.000 1.127 205 D HN 0.267 nan 8.370 nan 0.000 0.467 206 V N 4.057 124.193 119.914 0.371 0.000 2.585 206 V HA -0.011 4.108 4.120 -0.002 0.000 0.296 206 V C 0.504 176.692 176.094 0.157 0.000 1.035 206 V CA -0.001 62.434 62.300 0.225 0.000 1.084 206 V CB 1.038 32.857 31.823 -0.006 0.000 0.953 206 V HN 0.596 nan 8.190 nan 0.000 0.483 207 D N 5.420 125.901 120.400 0.136 0.000 2.402 207 D HA 0.154 4.793 4.640 -0.002 0.000 0.235 207 D C 0.801 177.134 176.300 0.054 0.000 1.226 207 D CA -0.314 53.770 54.000 0.139 0.000 0.918 207 D CB 0.902 41.810 40.800 0.180 0.000 1.043 207 D HN 0.326 nan 8.370 nan 0.000 0.506 208 M N 1.829 121.423 119.600 -0.010 0.000 2.619 208 M HA -0.028 4.450 4.480 -0.002 0.000 0.251 208 M C 0.709 177.018 176.300 0.015 0.000 1.106 208 M CA 0.478 55.692 55.300 -0.142 0.000 1.086 208 M CB -0.143 32.299 32.600 -0.262 0.000 1.465 208 M HN 0.320 nan 8.290 nan 0.000 0.506 209 D N -0.860 119.594 120.400 0.090 0.000 2.317 209 D HA -0.073 4.565 4.640 -0.002 0.000 0.211 209 D C 0.777 177.141 176.300 0.107 0.000 0.966 209 D CA 0.616 54.681 54.000 0.108 0.000 0.876 209 D CB -0.073 40.796 40.800 0.114 0.000 0.927 209 D HN 0.309 nan 8.370 nan 0.000 0.519 210 H N 2.168 121.264 119.070 0.043 0.000 2.800 210 H HA 0.054 4.609 4.556 -0.002 0.000 0.291 210 H C -1.502 173.853 175.328 0.046 0.000 1.076 210 H CA -1.514 54.566 56.048 0.052 0.000 1.452 210 H CB 1.772 31.579 29.762 0.076 0.000 1.461 210 H HN -0.097 nan 8.280 nan 0.000 0.488 211 P HA -0.130 nan 4.420 nan 0.000 0.220 211 P C 0.866 178.253 177.300 0.145 0.000 1.148 211 P CA 1.036 64.169 63.100 0.054 0.000 0.803 211 P CB 0.480 32.166 31.700 -0.022 0.000 0.782 212 E N -0.264 120.131 120.200 0.324 0.000 2.106 212 E HA -0.071 4.277 4.350 -0.002 0.000 0.192 212 E C 2.119 178.750 176.600 0.051 0.000 0.984 212 E CA 0.771 57.340 56.400 0.282 0.000 0.806 212 E CB -0.379 29.595 29.700 0.457 0.000 0.750 212 E HN 0.089 nan 8.360 nan 0.000 0.458 213 V N 1.048 120.990 119.914 0.046 0.000 2.270 213 V HA -0.232 3.886 4.120 -0.002 0.000 0.245 213 V C 2.411 178.443 176.094 -0.102 0.000 1.043 213 V CA 1.306 63.468 62.300 -0.230 0.000 1.014 213 V CB -0.393 31.356 31.823 -0.124 0.000 0.645 213 V HN 0.113 nan 8.190 nan 0.000 0.447 214 V N 0.877 120.822 119.914 0.052 0.000 2.282 214 V HA -0.298 3.820 4.120 -0.002 0.000 0.249 214 V C 2.355 178.530 176.094 0.136 0.000 1.057 214 V CA 2.364 64.787 62.300 0.205 0.000 1.032 214 V CB -0.915 31.047 31.823 0.232 0.000 0.645 214 V HN 0.585 nan 8.190 nan 0.000 0.447 215 N N -0.047 118.674 118.700 0.034 0.000 2.120 215 N HA -0.184 4.555 4.740 -0.002 0.000 0.188 215 N C 1.923 177.397 175.510 -0.060 0.000 1.024 215 N CA 1.600 54.640 53.050 -0.016 0.000 0.852 215 N CB -0.352 38.136 38.487 0.002 0.000 1.003 215 N HN 0.611 nan 8.380 nan 0.000 0.424 216 E N 1.278 121.348 120.200 -0.217 0.000 2.077 216 E HA -0.026 4.322 4.350 -0.002 0.000 0.193 216 E C 2.025 178.600 176.600 -0.042 0.000 0.989 216 E CA 0.843 57.026 56.400 -0.361 0.000 0.800 216 E CB -0.367 28.612 29.700 -1.201 0.000 0.746 216 E HN 0.311 nan 8.360 nan 0.000 0.452 217 L N -0.166 121.093 121.223 0.060 0.000 2.093 217 L HA -0.061 4.278 4.340 -0.002 0.000 0.208 217 L C 2.722 179.951 176.870 0.597 0.000 1.085 217 L CA 1.171 56.207 54.840 0.327 0.000 0.755 217 L CB -0.319 41.929 42.059 0.315 0.000 0.904 217 L HN 0.097 nan 8.230 nan 0.000 0.435 218 R N 0.044 120.762 120.500 0.363 0.000 2.096 218 R HA -0.200 4.138 4.340 -0.002 0.000 0.235 218 R C 2.414 178.790 176.300 0.126 0.000 1.127 218 R CA 1.623 57.783 56.100 0.099 0.000 0.968 218 R CB -0.251 29.799 30.300 -0.416 0.000 0.861 218 R HN 0.256 nan 8.270 nan 0.000 0.440 219 R N -0.027 120.571 120.500 0.163 0.000 2.090 219 R HA -0.151 4.187 4.340 -0.002 0.000 0.228 219 R C 1.857 178.342 176.300 0.309 0.000 1.110 219 R CA 1.356 57.583 56.100 0.213 0.000 0.973 219 R CB -0.928 29.468 30.300 0.161 0.000 0.869 219 R HN 0.342 nan 8.270 nan 0.000 0.440 220 W N 1.312 122.721 121.300 0.181 0.000 2.338 220 W HA 0.051 4.710 4.660 -0.002 0.000 0.304 220 W C 1.888 178.573 176.519 0.275 0.000 1.212 220 W CA 2.310 59.720 57.345 0.109 0.000 1.264 220 W CB -0.777 28.561 29.460 -0.203 0.000 1.142 220 W HN 0.206 nan 8.180 nan 0.000 0.512 221 G N 0.453 109.314 108.800 0.101 0.000 2.476 221 G HA2 -0.359 3.599 3.960 -0.002 0.000 0.218 221 G HA3 -0.359 3.599 3.960 -0.002 0.000 0.218 221 G C 1.314 176.134 174.900 -0.133 0.000 1.164 221 G CA 1.403 46.449 45.100 -0.090 0.000 0.768 221 G HN 0.466 nan 8.290 nan 0.000 0.560 222 E N -0.767 119.418 120.200 -0.025 0.000 2.051 222 E HA -0.180 4.168 4.350 -0.002 0.000 0.192 222 E C 2.111 178.720 176.600 0.015 0.000 0.991 222 E CA 1.071 57.467 56.400 -0.006 0.000 0.799 222 E CB -0.290 29.449 29.700 0.065 0.000 0.748 222 E HN 0.638 nan 8.360 nan 0.000 0.449 223 W N 0.974 122.217 121.300 -0.095 0.000 2.335 223 W HA -0.299 4.359 4.660 -0.002 0.000 0.311 223 W C 2.241 178.680 176.519 -0.134 0.000 1.213 223 W CA 1.804 59.110 57.345 -0.065 0.000 1.274 223 W CB -0.529 28.973 29.460 0.070 0.000 1.148 223 W HN 0.104 nan 8.180 nan 0.000 0.498 224 Y N 1.388 121.495 120.300 -0.322 0.000 2.128 224 Y HA -0.260 4.288 4.550 -0.002 0.000 0.284 224 Y C 2.584 178.268 175.900 -0.361 0.000 1.154 224 Y CA 2.748 60.562 58.100 -0.478 0.000 1.149 224 Y CB -1.048 36.949 38.460 -0.772 0.000 0.976 224 Y HN -0.120 nan 8.280 nan 0.000 0.505 225 T N 0.969 115.370 114.554 -0.255 0.000 2.684 225 T HA -0.196 4.153 4.350 -0.002 0.000 0.267 225 T C 1.659 176.171 174.700 -0.314 0.000 1.036 225 T CA 1.737 63.675 62.100 -0.270 0.000 1.148 225 T CB -0.307 68.483 68.868 -0.129 0.000 0.863 225 T HN 0.366 nan 8.240 nan 0.000 0.436 226 N N 0.624 119.147 118.700 -0.295 0.000 2.171 226 N HA -0.033 4.706 4.740 -0.002 0.000 0.184 226 N C 2.097 177.376 175.510 -0.384 0.000 1.021 226 N CA 1.141 54.019 53.050 -0.286 0.000 0.854 226 N CB -0.843 37.518 38.487 -0.210 0.000 0.994 226 N HN 0.319 nan 8.380 nan 0.000 0.426 227 T N 1.049 115.240 114.554 -0.605 0.000 2.833 227 T HA 0.023 4.371 4.350 -0.002 0.000 0.269 227 T C 1.631 176.053 174.700 -0.464 0.000 1.054 227 T CA 0.786 62.483 62.100 -0.670 0.000 1.135 227 T CB 0.052 68.186 68.868 -1.223 0.000 0.869 227 T HN 0.169 nan 8.240 nan 0.000 0.466 228 L N 0.417 121.373 121.223 -0.446 0.000 2.858 228 L HA 0.334 4.672 4.340 -0.002 0.000 0.251 228 L C 0.494 177.183 176.870 -0.302 0.000 1.149 228 L CA -0.243 54.377 54.840 -0.367 0.000 0.955 228 L CB -0.038 41.775 42.059 -0.411 0.000 1.289 228 L HN 0.152 nan 8.230 nan 0.000 0.542 229 N N 1.780 120.312 118.700 -0.282 0.000 2.705 229 N HA -0.206 4.533 4.740 -0.002 0.000 0.255 229 N C -0.405 174.975 175.510 -0.217 0.000 1.008 229 N CA 0.526 53.445 53.050 -0.219 0.000 0.742 229 N CB -1.147 37.239 38.487 -0.168 0.000 0.906 229 N HN 0.280 nan 8.380 nan 0.000 0.541 230 L N -0.006 121.054 121.223 -0.272 0.000 2.439 230 L HA 0.138 4.477 4.340 -0.002 0.000 0.269 230 L C 1.408 178.152 176.870 -0.211 0.000 1.179 230 L CA -0.210 54.477 54.840 -0.255 0.000 0.828 230 L CB 0.462 42.303 42.059 -0.363 0.000 1.106 230 L HN 0.182 nan 8.230 nan 0.000 0.467 231 D N 1.337 121.680 120.400 -0.094 0.000 2.367 231 D HA 0.201 4.840 4.640 -0.002 0.000 0.207 231 D C 0.716 177.011 176.300 -0.009 0.000 1.034 231 D CA 0.473 54.465 54.000 -0.014 0.000 0.861 231 D CB 1.348 42.204 40.800 0.094 0.000 0.943 231 D HN 0.749 nan 8.370 nan 0.000 0.515 232 G N -0.162 108.570 108.800 -0.114 0.000 2.341 232 G HA2 0.418 4.376 3.960 -0.002 0.000 0.299 232 G HA3 0.418 4.376 3.960 -0.002 0.000 0.299 232 G C -1.959 172.624 174.900 -0.527 0.000 1.274 232 G CA -0.851 43.970 45.100 -0.464 0.000 0.853 232 G HN -0.030 nan 8.290 nan 0.000 0.493 233 F N -0.281 119.611 119.950 -0.096 0.000 2.599 233 F HA 0.771 5.296 4.527 -0.002 0.000 0.311 233 F C 0.129 175.855 175.800 -0.122 0.000 1.076 233 F CA -1.035 56.982 58.000 0.030 0.000 0.937 233 F CB 2.339 41.410 39.000 0.119 0.000 1.282 233 F HN 0.389 nan 8.300 nan 0.000 0.460 234 R N 2.997 123.583 120.500 0.143 0.000 2.343 234 R HA 0.601 4.939 4.340 -0.002 0.000 0.320 234 R C -1.478 174.862 176.300 0.067 0.000 0.956 234 R CA -0.357 55.669 56.100 -0.124 0.000 0.836 234 R CB 0.676 30.533 30.300 -0.738 0.000 1.151 234 R HN 0.794 nan 8.270 nan 0.000 0.450 235 I N 3.295 123.887 120.570 0.037 0.000 2.321 235 I HA 0.153 4.322 4.170 -0.002 0.000 0.291 235 I C 0.245 176.421 176.117 0.097 0.000 0.998 235 I CA -0.732 60.596 61.300 0.046 0.000 1.227 235 I CB 1.444 39.416 38.000 -0.046 0.000 1.368 235 I HN 0.469 nan 8.210 nan 0.000 0.466 236 D N 5.400 125.885 120.400 0.141 0.000 2.350 236 D HA 0.450 5.089 4.640 -0.002 0.000 0.249 236 D C 0.622 176.977 176.300 0.092 0.000 1.119 236 D CA 0.468 54.578 54.000 0.184 0.000 0.886 236 D CB 0.918 41.898 40.800 0.300 0.000 1.195 236 D HN 0.805 nan 8.370 nan 0.000 0.437 237 A N 2.442 125.312 122.820 0.082 0.000 2.846 237 A HA -0.176 4.142 4.320 -0.002 0.000 0.287 237 A C 1.405 178.981 177.584 -0.013 0.000 1.469 237 A CA 0.943 53.028 52.037 0.079 0.000 0.757 237 A CB -2.402 16.683 19.000 0.142 0.000 1.033 237 A HN 1.036 nan 8.150 nan 0.000 0.516 238 V N -1.742 118.108 119.914 -0.108 0.000 2.970 238 V HA -0.144 3.974 4.120 -0.002 0.000 0.260 238 V C 2.047 178.015 176.094 -0.209 0.000 1.100 238 V CA 2.228 64.472 62.300 -0.094 0.000 1.122 238 V CB -0.741 31.044 31.823 -0.063 0.000 0.721 238 V HN 0.941 nan 8.190 nan 0.000 0.483 239 K N -0.273 119.733 120.400 -0.657 0.000 2.365 239 K HA -0.073 4.245 4.320 -0.002 0.000 0.199 239 K C 1.596 177.834 176.600 -0.603 0.000 1.045 239 K CA 1.547 57.320 56.287 -0.857 0.000 0.962 239 K CB -0.458 31.084 32.500 -1.597 0.000 0.759 239 K HN 0.617 nan 8.250 nan 0.000 0.469 240 H N 0.150 119.101 119.070 -0.198 0.000 2.549 240 H HA 0.335 4.889 4.556 -0.002 0.000 0.279 240 H C -0.112 175.193 175.328 -0.039 0.000 1.018 240 H CA -0.085 55.873 56.048 -0.151 0.000 1.175 240 H CB 0.268 29.885 29.762 -0.242 0.000 1.485 240 H HN 0.137 nan 8.280 nan 0.000 0.543 241 I N 1.500 122.121 120.570 0.086 0.000 2.498 241 I HA 0.116 4.284 4.170 -0.002 0.000 0.290 241 I C 0.374 176.608 176.117 0.196 0.000 1.032 241 I CA -0.964 60.405 61.300 0.115 0.000 1.073 241 I CB 2.692 40.761 38.000 0.115 0.000 1.251 241 I HN -0.163 nan 8.210 nan 0.000 0.426 242 K N 4.925 125.403 120.400 0.130 0.000 2.473 242 K HA -0.098 4.221 4.320 -0.002 0.000 0.277 242 K C 0.251 177.015 176.600 0.274 0.000 1.052 242 K CA 0.365 56.714 56.287 0.103 0.000 1.114 242 K CB 0.394 32.966 32.500 0.120 0.000 0.869 242 K HN 0.452 nan 8.250 nan 0.000 0.481 243 Y N 1.886 122.227 120.300 0.068 0.000 2.165 243 Y HA -0.245 4.303 4.550 -0.002 0.000 0.286 243 Y C 2.642 178.573 175.900 0.051 0.000 1.155 243 Y CA 1.621 59.770 58.100 0.081 0.000 1.164 243 Y CB -1.006 37.441 38.460 -0.022 0.000 0.978 243 Y HN 0.787 nan 8.280 nan 0.000 0.513 244 S N -0.413 115.405 115.700 0.196 0.000 2.423 244 S HA -0.207 4.261 4.470 -0.002 0.000 0.231 244 S C 1.980 176.672 174.600 0.153 0.000 1.014 244 S CA 0.764 59.040 58.200 0.127 0.000 0.965 244 S CB -1.321 61.936 63.200 0.095 0.000 0.785 244 S HN 0.388 nan 8.310 nan 0.000 0.495 245 F N 3.112 123.121 119.950 0.099 0.000 2.102 245 F HA -0.086 4.440 4.527 -0.002 0.000 0.298 245 F C 2.358 178.241 175.800 0.137 0.000 1.105 245 F CA 1.977 60.041 58.000 0.106 0.000 1.239 245 F CB -1.008 38.039 39.000 0.078 0.000 0.991 245 F HN 0.170 nan 8.300 nan 0.000 0.474 246 T N 1.007 115.631 114.554 0.116 0.000 2.708 246 T HA -0.219 4.130 4.350 -0.002 0.000 0.266 246 T C 2.082 176.774 174.700 -0.013 0.000 1.037 246 T CA 1.576 63.686 62.100 0.016 0.000 1.146 246 T CB -0.433 68.549 68.868 0.190 0.000 0.865 246 T HN 0.266 nan 8.240 nan 0.000 0.435 247 R N 0.919 121.432 120.500 0.023 0.000 2.112 247 R HA -0.180 4.158 4.340 -0.002 0.000 0.242 247 R C 1.708 178.001 176.300 -0.011 0.000 1.137 247 R CA 2.201 58.309 56.100 0.012 0.000 0.944 247 R CB -0.292 30.004 30.300 -0.006 0.000 0.857 247 R HN 0.317 nan 8.270 nan 0.000 0.435 248 D N -1.237 119.138 120.400 -0.042 0.000 2.249 248 D HA -0.122 4.517 4.640 -0.002 0.000 0.205 248 D C 1.345 177.600 176.300 -0.075 0.000 0.962 248 D CA 0.594 54.568 54.000 -0.044 0.000 0.860 248 D CB -0.370 40.417 40.800 -0.021 0.000 0.955 248 D HN 0.380 nan 8.370 nan 0.000 0.505 249 W N 1.225 122.275 121.300 -0.417 0.000 2.355 249 W HA -0.156 4.502 4.660 -0.003 0.000 0.309 249 W C 1.925 178.333 176.519 -0.186 0.000 1.206 249 W CA 0.844 57.932 57.345 -0.429 0.000 1.284 249 W CB -0.358 28.630 29.460 -0.786 0.000 1.145 249 W HN -0.075 nan 8.180 nan 0.000 0.502 250 L N 0.588 121.802 121.223 -0.015 0.000 2.017 250 L HA -0.174 4.165 4.340 -0.002 0.000 0.208 250 L C 2.491 179.269 176.870 -0.152 0.000 1.073 250 L CA 2.685 57.459 54.840 -0.110 0.000 0.745 250 L CB -1.362 40.703 42.059 0.009 0.000 0.894 250 L HN -0.056 nan 8.230 nan 0.000 0.432 251 T N -1.954 112.550 114.554 -0.084 0.000 2.684 251 T HA -0.304 4.045 4.350 -0.002 0.000 0.267 251 T C 1.779 176.415 174.700 -0.106 0.000 1.036 251 T CA 1.826 63.885 62.100 -0.069 0.000 1.148 251 T CB -0.527 68.324 68.868 -0.029 0.000 0.863 251 T HN 0.564 nan 8.240 nan 0.000 0.436 252 H N 0.703 119.653 119.070 -0.202 0.000 2.289 252 H HA -0.087 4.468 4.556 -0.002 0.000 0.296 252 H C 2.052 177.219 175.328 -0.268 0.000 1.091 252 H CA 1.892 57.809 56.048 -0.219 0.000 1.274 252 H CB -0.519 29.101 29.762 -0.236 0.000 1.364 252 H HN 0.136 nan 8.280 nan 0.000 0.490 253 V N 0.649 120.345 119.914 -0.362 0.000 2.427 253 V HA -0.207 3.912 4.120 -0.002 0.000 0.248 253 V C 2.524 178.463 176.094 -0.258 0.000 1.051 253 V CA 2.112 64.186 62.300 -0.377 0.000 1.048 253 V CB -0.453 31.026 31.823 -0.574 0.000 0.666 253 V HN 0.403 nan 8.190 nan 0.000 0.456 254 R N 0.375 120.753 120.500 -0.205 0.000 2.073 254 R HA -0.147 4.192 4.340 -0.002 0.000 0.234 254 R C 2.202 178.407 176.300 -0.158 0.000 1.134 254 R CA 2.042 58.055 56.100 -0.145 0.000 0.952 254 R CB -0.516 29.726 30.300 -0.097 0.000 0.850 254 R HN 0.651 nan 8.270 nan 0.000 0.433 255 N N 0.315 118.903 118.700 -0.186 0.000 2.069 255 N HA -0.174 4.564 4.740 -0.002 0.000 0.191 255 N C 1.813 177.193 175.510 -0.217 0.000 1.031 255 N CA 1.012 53.953 53.050 -0.183 0.000 0.852 255 N CB -0.148 38.232 38.487 -0.178 0.000 1.018 255 N HN 0.227 nan 8.380 nan 0.000 0.423 256 A N 0.683 123.307 122.820 -0.326 0.000 1.969 256 A HA -0.105 4.213 4.320 -0.002 0.000 0.218 256 A C 2.281 179.759 177.584 -0.176 0.000 1.169 256 A CA 1.795 53.661 52.037 -0.286 0.000 0.635 256 A CB -0.670 18.089 19.000 -0.402 0.000 0.810 256 A HN 0.483 nan 8.150 nan 0.000 0.445 257 T N -5.182 109.271 114.554 -0.167 0.000 3.037 257 T HA 0.394 4.742 4.350 -0.002 0.000 0.251 257 T C 1.513 176.148 174.700 -0.109 0.000 1.079 257 T CA 1.111 63.134 62.100 -0.128 0.000 1.067 257 T CB 0.123 68.911 68.868 -0.134 0.000 0.948 257 T HN 1.611 nan 8.240 nan 0.000 0.496 258 G N 1.658 110.393 108.800 -0.108 0.000 2.189 258 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.267 258 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.267 258 G C -0.078 174.774 174.900 -0.079 0.000 0.975 258 G CA 0.465 45.513 45.100 -0.086 0.000 0.644 258 G HN 0.702 nan 8.290 nan 0.000 0.537 259 K N 0.047 120.392 120.400 -0.091 0.000 2.123 259 K HA 0.500 4.818 4.320 -0.002 0.000 0.259 259 K C 1.083 177.637 176.600 -0.076 0.000 0.960 259 K CA -0.255 55.982 56.287 -0.084 0.000 0.872 259 K CB 1.815 34.253 32.500 -0.103 0.000 1.079 259 K HN 0.124 nan 8.250 nan 0.000 0.440 260 E N 3.178 123.346 120.200 -0.053 0.000 2.160 260 E HA -0.173 4.175 4.350 -0.002 0.000 0.195 260 E C -0.284 176.295 176.600 -0.034 0.000 0.991 260 E CA 0.760 57.142 56.400 -0.031 0.000 0.810 260 E CB 0.110 29.807 29.700 -0.006 0.000 0.742 260 E HN 0.535 nan 8.360 nan 0.000 0.466 261 M N 0.863 120.422 119.600 -0.069 0.000 3.972 261 M HA -0.257 4.221 4.480 -0.002 0.000 0.157 261 M C -0.233 176.030 176.300 -0.061 0.000 1.522 261 M CA 0.566 55.786 55.300 -0.133 0.000 1.074 261 M CB -2.237 30.233 32.600 -0.216 0.000 1.341 261 M HN 0.172 nan 8.290 nan 0.000 0.270 262 F N 2.710 122.562 119.950 -0.163 0.000 2.563 262 F HA 0.436 4.961 4.527 -0.002 0.000 0.363 262 F C 0.418 176.075 175.800 -0.239 0.000 1.123 262 F CA 0.430 58.326 58.000 -0.173 0.000 1.307 262 F CB 0.630 39.518 39.000 -0.187 0.000 1.115 262 F HN 0.651 nan 8.300 nan 0.000 0.592 263 A N 5.960 128.099 122.820 -1.136 0.000 2.486 263 A HA 0.669 4.988 4.320 -0.002 0.000 0.300 263 A C -1.741 175.263 177.584 -0.966 0.000 1.048 263 A CA -0.648 50.922 52.037 -0.779 0.000 0.696 263 A CB 1.607 20.485 19.000 -0.204 0.000 1.278 263 A HN 0.954 nan 8.150 nan 0.000 0.405 264 V N 1.616 121.153 119.914 -0.628 0.000 2.604 264 V HA 0.825 4.944 4.120 -0.002 0.000 0.305 264 V C 0.000 175.934 176.094 -0.267 0.000 1.043 264 V CA 0.030 62.049 62.300 -0.468 0.000 0.888 264 V CB 1.547 32.992 31.823 -0.631 0.000 0.995 264 V HN 1.770 nan 8.190 nan 0.000 0.429 265 A N 4.780 127.553 122.820 -0.079 0.000 2.317 265 A HA 0.633 4.952 4.320 -0.002 0.000 0.327 265 A C -0.111 177.539 177.584 0.110 0.000 1.178 265 A CA -0.567 51.510 52.037 0.066 0.000 0.817 265 A CB 1.011 20.177 19.000 0.278 0.000 1.189 265 A HN 0.885 nan 8.150 nan 0.000 0.489 266 E N 2.689 123.022 120.200 0.222 0.000 1.941 266 E HA 0.186 4.534 4.350 -0.002 0.000 0.275 266 E C -1.736 174.958 176.600 0.157 0.000 1.113 266 E CA -0.080 56.521 56.400 0.335 0.000 0.878 266 E CB 0.178 30.051 29.700 0.289 0.000 1.070 266 E HN 0.445 nan 8.360 nan 0.000 0.399 267 F N 6.522 126.449 119.950 -0.039 0.000 2.293 267 F HA 0.206 4.731 4.527 -0.002 0.000 0.370 267 F C -0.759 175.027 175.800 -0.023 0.000 1.090 267 F CA -0.956 56.936 58.000 -0.180 0.000 1.133 267 F CB 0.498 39.226 39.000 -0.454 0.000 1.360 267 F HN 0.504 nan 8.300 nan 0.000 0.489 268 W N 9.222 130.475 121.300 -0.078 0.000 2.365 268 W HA 0.363 5.021 4.660 -0.002 0.000 0.371 268 W C -1.084 175.497 176.519 0.104 0.000 1.006 268 W CA -0.486 56.886 57.345 0.046 0.000 1.528 268 W CB 0.481 29.925 29.460 -0.026 0.000 1.497 268 W HN 0.484 nan 8.180 nan 0.000 0.367 269 K N 4.287 124.695 120.400 0.014 0.000 2.571 269 K HA 0.028 4.347 4.320 -0.002 0.000 0.252 269 K C -0.521 176.070 176.600 -0.015 0.000 0.956 269 K CA -0.553 55.795 56.287 0.101 0.000 0.822 269 K CB 1.028 33.716 32.500 0.312 0.000 1.286 269 K HN 0.115 nan 8.250 nan 0.000 0.439 270 N N 3.254 121.925 118.700 -0.049 0.000 3.178 270 N HA 0.037 4.775 4.740 -0.002 0.000 0.300 270 N C -1.622 173.875 175.510 -0.022 0.000 1.242 270 N CA 0.242 53.252 53.050 -0.067 0.000 1.192 270 N CB 0.160 38.489 38.487 -0.263 0.000 1.463 270 N HN 0.515 nan 8.380 nan 0.000 0.539 271 D N 1.991 122.395 120.400 0.006 0.000 2.333 271 D HA -0.010 4.628 4.640 -0.002 0.000 0.225 271 D C 0.658 176.955 176.300 -0.005 0.000 1.345 271 D CA -0.530 53.479 54.000 0.016 0.000 0.971 271 D CB 0.585 41.414 40.800 0.048 0.000 1.451 271 D HN 0.147 nan 8.370 nan 0.000 0.561 272 L N 4.058 125.282 121.223 0.000 0.000 2.079 272 L HA 0.096 4.434 4.340 -0.002 0.000 0.210 272 L C 2.070 178.931 176.870 -0.016 0.000 1.081 272 L CA 2.811 57.651 54.840 -0.001 0.000 0.752 272 L CB -0.531 41.542 42.059 0.025 0.000 0.896 272 L HN 0.544 nan 8.230 nan 0.000 0.433 273 G N -1.037 107.762 108.800 -0.001 0.000 2.446 273 G HA2 -0.296 3.662 3.960 -0.002 0.000 0.217 273 G HA3 -0.296 3.662 3.960 -0.002 0.000 0.217 273 G C 1.616 176.490 174.900 -0.043 0.000 1.168 273 G CA 0.917 46.016 45.100 -0.001 0.000 0.771 273 G HN 0.648 nan 8.290 nan 0.000 0.551 274 A N 0.401 123.194 122.820 -0.045 0.000 1.933 274 A HA 0.084 4.403 4.320 -0.002 0.000 0.218 274 A C 2.455 179.791 177.584 -0.414 0.000 1.175 274 A CA 1.374 53.357 52.037 -0.090 0.000 0.628 274 A CB -0.373 18.672 19.000 0.075 0.000 0.814 274 A HN 0.369 nan 8.150 nan 0.000 0.444 275 L N -0.793 120.170 121.223 -0.434 0.000 2.056 275 L HA -0.175 4.164 4.340 -0.002 0.000 0.207 275 L C 2.572 179.183 176.870 -0.433 0.000 1.078 275 L CA 1.501 55.996 54.840 -0.575 0.000 0.749 275 L CB -0.554 41.305 42.059 -0.333 0.000 0.901 275 L HN 0.452 nan 8.230 nan 0.000 0.433 276 E N -0.039 119.999 120.200 -0.270 0.000 2.110 276 E HA -0.249 4.099 4.350 -0.002 0.000 0.193 276 E C 1.794 178.205 176.600 -0.316 0.000 0.988 276 E CA 1.369 57.610 56.400 -0.265 0.000 0.804 276 E CB -0.206 29.474 29.700 -0.033 0.000 0.745 276 E HN 0.419 nan 8.360 nan 0.000 0.458 277 N N 0.551 119.119 118.700 -0.220 0.000 2.043 277 N HA -0.253 4.486 4.740 -0.002 0.000 0.193 277 N C 1.756 177.092 175.510 -0.292 0.000 1.037 277 N CA 1.350 54.301 53.050 -0.165 0.000 0.851 277 N CB -0.360 38.112 38.487 -0.025 0.000 1.027 277 N HN 0.182 nan 8.380 nan 0.000 0.422 278 Y N 0.752 120.708 120.300 -0.574 0.000 2.114 278 Y HA -0.165 4.384 4.550 -0.003 0.000 0.282 278 Y C 1.968 177.413 175.900 -0.758 0.000 1.165 278 Y CA 1.763 59.378 58.100 -0.807 0.000 1.148 278 Y CB -0.477 37.341 38.460 -1.070 0.000 0.972 278 Y HN 0.154 nan 8.280 nan 0.000 0.504 279 L N 0.051 120.715 121.223 -0.931 0.000 2.093 279 L HA -0.244 4.095 4.340 -0.002 0.000 0.208 279 L C 2.272 178.207 176.870 -1.558 0.000 1.085 279 L CA 1.268 55.261 54.840 -1.411 0.000 0.755 279 L CB -0.649 40.316 42.059 -1.823 0.000 0.904 279 L HN 0.267 nan 8.230 nan 0.000 0.435 280 N N 0.044 118.121 118.700 -1.039 0.000 2.084 280 N HA -0.148 4.590 4.740 -0.002 0.000 0.190 280 N C 1.724 177.013 175.510 -0.368 0.000 1.030 280 N CA 1.092 53.838 53.050 -0.507 0.000 0.849 280 N CB -0.123 38.275 38.487 -0.150 0.000 1.012 280 N HN 0.226 nan 8.380 nan 0.000 0.423 281 K N 0.389 120.565 120.400 -0.374 0.000 2.283 281 K HA 0.001 4.319 4.320 -0.002 0.000 0.202 281 K C 1.392 177.817 176.600 -0.292 0.000 1.048 281 K CA 0.926 57.075 56.287 -0.230 0.000 0.948 281 K CB -0.395 32.067 32.500 -0.064 0.000 0.742 281 K HN 0.416 nan 8.250 nan 0.000 0.458 282 T N -2.460 111.773 114.554 -0.535 0.000 3.145 282 T HA 0.158 4.507 4.350 -0.002 0.000 0.255 282 T C 0.175 174.693 174.700 -0.305 0.000 1.039 282 T CA -0.386 61.459 62.100 -0.425 0.000 0.928 282 T CB -0.514 67.986 68.868 -0.613 0.000 1.029 282 T HN 0.238 nan 8.240 nan 0.000 0.554 283 N N 0.760 119.291 118.700 -0.283 0.000 2.741 283 N HA -0.200 4.539 4.740 -0.002 0.000 0.250 283 N C -0.821 174.725 175.510 0.060 0.000 1.115 283 N CA 0.396 53.415 53.050 -0.052 0.000 0.724 283 N CB -1.613 36.880 38.487 0.010 0.000 1.090 283 N HN 0.695 nan 8.380 nan 0.000 0.558 284 W N -1.777 119.374 121.300 -0.247 0.000 4.141 284 W HA -0.222 4.436 4.660 -0.002 0.000 0.336 284 W C 1.089 177.586 176.519 -0.037 0.000 1.258 284 W CA 0.711 57.905 57.345 -0.253 0.000 0.747 284 W CB -2.299 26.994 29.460 -0.278 0.000 2.338 284 W HN 0.497 nan 8.180 nan 0.000 1.410 285 N N 0.822 119.557 118.700 0.059 0.000 2.336 285 N HA -0.060 4.678 4.740 -0.002 0.000 0.189 285 N C 0.495 176.123 175.510 0.197 0.000 1.113 285 N CA 1.579 54.715 53.050 0.143 0.000 0.858 285 N CB -0.252 38.302 38.487 0.111 0.000 0.970 285 N HN 0.519 nan 8.380 nan 0.000 0.471 286 H N -3.808 115.272 119.070 0.017 0.000 2.948 286 H HA 0.515 5.069 4.556 -0.002 0.000 0.315 286 H C -1.389 173.956 175.328 0.029 0.000 1.360 286 H CA -0.757 55.259 56.048 -0.053 0.000 1.125 286 H CB 0.356 30.039 29.762 -0.130 0.000 1.844 286 H HN -0.127 nan 8.280 nan 0.000 0.529 287 S N -0.008 115.663 115.700 -0.048 0.000 2.713 287 S HA 0.580 5.048 4.470 -0.002 0.000 0.283 287 S C 0.161 174.723 174.600 -0.064 0.000 1.161 287 S CA -0.221 57.976 58.200 -0.006 0.000 0.999 287 S CB 1.491 64.727 63.200 0.059 0.000 1.039 287 S HN 0.629 nan 8.310 nan 0.000 0.548 288 V N -0.637 119.251 119.914 -0.044 0.000 2.914 288 V HA 0.691 4.809 4.120 -0.002 0.000 0.314 288 V C -0.960 175.098 176.094 -0.060 0.000 1.084 288 V CA -1.128 61.134 62.300 -0.063 0.000 0.963 288 V CB 0.778 32.580 31.823 -0.036 0.000 1.025 288 V HN 0.654 nan 8.190 nan 0.000 0.432 289 F N 1.377 121.365 119.950 0.064 0.000 2.518 289 F HA 0.273 4.798 4.527 -0.003 0.000 0.359 289 F C 1.114 177.020 175.800 0.176 0.000 1.118 289 F CA 0.285 58.353 58.000 0.113 0.000 1.287 289 F CB 0.292 39.270 39.000 -0.037 0.000 1.132 289 F HN 0.672 nan 8.300 nan 0.000 0.587 290 D N 3.340 124.038 120.400 0.497 0.000 2.551 290 D HA 0.105 4.743 4.640 -0.002 0.000 0.223 290 D C 1.026 177.458 176.300 0.219 0.000 1.144 290 D CA 0.170 54.335 54.000 0.274 0.000 1.025 290 D CB 0.355 41.269 40.800 0.189 0.000 1.085 290 D HN 0.291 nan 8.370 nan 0.000 0.506 291 V N 4.208 124.202 119.914 0.134 0.000 2.358 291 V HA -0.137 3.981 4.120 -0.002 0.000 0.246 291 V C -0.685 175.400 176.094 -0.015 0.000 1.047 291 V CA 1.310 63.551 62.300 -0.099 0.000 1.035 291 V CB -1.033 30.501 31.823 -0.482 0.000 0.658 291 V HN 0.424 nan 8.190 nan 0.000 0.452 292 P HA -0.176 nan 4.420 nan 0.000 0.216 292 P C 1.911 179.236 177.300 0.041 0.000 1.153 292 P CA 1.256 64.401 63.100 0.075 0.000 0.858 292 P CB -0.066 31.660 31.700 0.043 0.000 0.789 293 L N -0.977 120.235 121.223 -0.018 0.000 2.056 293 L HA -0.166 4.172 4.340 -0.002 0.000 0.207 293 L C 2.418 179.179 176.870 -0.182 0.000 1.078 293 L CA 1.974 56.771 54.840 -0.072 0.000 0.749 293 L CB -1.597 40.419 42.059 -0.072 0.000 0.901 293 L HN 0.008 nan 8.230 nan 0.000 0.433 294 H N -1.600 117.217 119.070 -0.421 0.000 2.319 294 H HA -0.265 4.289 4.556 -0.002 0.000 0.297 294 H C 1.907 177.018 175.328 -0.362 0.000 1.097 294 H CA 2.612 58.298 56.048 -0.604 0.000 1.285 294 H CB -0.451 28.733 29.762 -0.962 0.000 1.368 294 H HN 0.463 nan 8.280 nan 0.000 0.495 295 Y N 0.273 120.412 120.300 -0.267 0.000 2.242 295 Y HA -0.158 4.391 4.550 -0.003 0.000 0.291 295 Y C 2.449 178.281 175.900 -0.114 0.000 1.137 295 Y CA 1.292 59.303 58.100 -0.149 0.000 1.181 295 Y CB -0.415 38.049 38.460 0.007 0.000 0.989 295 Y HN 0.317 nan 8.280 nan 0.000 0.527 296 N N 0.139 118.846 118.700 0.011 0.000 2.069 296 N HA -0.176 4.562 4.740 -0.002 0.000 0.191 296 N C 1.864 177.186 175.510 -0.313 0.000 1.031 296 N CA 1.461 54.476 53.050 -0.059 0.000 0.852 296 N CB -0.744 37.748 38.487 0.008 0.000 1.018 296 N HN 0.293 nan 8.380 nan 0.000 0.423 297 L N -0.619 120.427 121.223 -0.294 0.000 2.046 297 L HA -0.199 4.140 4.340 -0.002 0.000 0.208 297 L C 2.289 178.866 176.870 -0.488 0.000 1.077 297 L CA 1.246 55.877 54.840 -0.347 0.000 0.747 297 L CB -0.663 41.266 42.059 -0.217 0.000 0.896 297 L HN 0.184 nan 8.230 nan 0.000 0.432 298 Y N 1.451 121.426 120.300 -0.541 0.000 2.128 298 Y HA -0.275 4.274 4.550 -0.002 0.000 0.284 298 Y C 2.542 178.243 175.900 -0.331 0.000 1.154 298 Y CA 1.730 59.566 58.100 -0.439 0.000 1.149 298 Y CB -0.422 37.760 38.460 -0.463 0.000 0.976 298 Y HN 0.188 nan 8.280 nan 0.000 0.505 299 N N 0.525 118.960 118.700 -0.443 0.000 2.120 299 N HA -0.158 4.580 4.740 -0.002 0.000 0.188 299 N C 2.027 177.248 175.510 -0.481 0.000 1.024 299 N CA 1.445 54.247 53.050 -0.414 0.000 0.852 299 N CB -0.717 37.738 38.487 -0.053 0.000 1.003 299 N HN 0.539 nan 8.380 nan 0.000 0.424 300 A N 1.030 123.323 122.820 -0.878 0.000 1.908 300 A HA -0.162 4.156 4.320 -0.002 0.000 0.218 300 A C 2.378 179.395 177.584 -0.944 0.000 1.181 300 A CA 2.181 53.547 52.037 -1.119 0.000 0.627 300 A CB -0.871 17.206 19.000 -1.538 0.000 0.818 300 A HN 0.466 nan 8.150 nan 0.000 0.445 301 S N -0.401 114.589 115.700 -1.183 0.000 2.469 301 S HA -0.087 4.381 4.470 -0.002 0.000 0.238 301 S C 1.297 175.798 174.600 -0.165 0.000 0.998 301 S CA 1.271 58.957 58.200 -0.855 0.000 0.957 301 S CB -0.446 62.332 63.200 -0.703 0.000 0.764 301 S HN 0.577 nan 8.310 nan 0.000 0.514 302 N N 0.440 118.995 118.700 -0.242 0.000 2.236 302 N HA 0.251 4.989 4.740 -0.002 0.000 0.196 302 N C 0.326 175.826 175.510 -0.017 0.000 1.114 302 N CA 0.289 53.274 53.050 -0.109 0.000 0.859 302 N CB 0.550 38.861 38.487 -0.292 0.000 0.982 302 N HN 0.377 nan 8.380 nan 0.000 0.493 303 S N -0.495 115.219 115.700 0.023 0.000 2.556 303 S HA 0.166 4.634 4.470 -0.002 0.000 0.216 303 S C 1.246 175.911 174.600 0.109 0.000 0.970 303 S CA 0.190 58.437 58.200 0.078 0.000 0.912 303 S CB 0.464 63.751 63.200 0.144 0.000 0.790 303 S HN 0.489 nan 8.310 nan 0.000 0.504 304 G N 1.219 110.097 108.800 0.131 0.000 2.249 304 G HA2 -0.111 3.847 3.960 -0.002 0.000 0.273 304 G HA3 -0.111 3.847 3.960 -0.002 0.000 0.273 304 G C 0.950 175.877 174.900 0.045 0.000 1.036 304 G CA 0.351 45.467 45.100 0.027 0.000 0.824 304 G HN 1.281 nan 8.290 nan 0.000 0.504 305 G N -1.172 107.736 108.800 0.179 0.000 2.213 305 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.236 305 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.236 305 G C 0.846 175.873 174.900 0.212 0.000 0.991 305 G CA 0.773 45.997 45.100 0.206 0.000 0.629 305 G HN 0.845 nan 8.290 nan 0.000 0.517 306 N N -0.287 118.517 118.700 0.172 0.000 2.398 306 N HA 0.162 4.900 4.740 -0.002 0.000 0.188 306 N C 0.477 176.084 175.510 0.161 0.000 1.122 306 N CA -0.061 53.072 53.050 0.139 0.000 0.866 306 N CB -0.102 38.431 38.487 0.077 0.000 0.970 306 N HN 0.611 nan 8.380 nan 0.000 0.462 307 Y N 1.386 121.740 120.300 0.089 0.000 2.397 307 Y HA 0.025 4.573 4.550 -0.002 0.000 0.335 307 Y C 0.413 176.385 175.900 0.120 0.000 1.213 307 Y CA -0.352 57.791 58.100 0.071 0.000 1.391 307 Y CB 0.573 39.053 38.460 0.033 0.000 1.293 307 Y HN -0.082 nan 8.280 nan 0.000 0.557 308 D N 5.931 126.227 120.400 -0.174 0.000 2.393 308 D HA 0.053 4.691 4.640 -0.002 0.000 0.232 308 D C 0.703 177.140 176.300 0.228 0.000 1.192 308 D CA -0.060 53.958 54.000 0.030 0.000 0.882 308 D CB 0.526 41.278 40.800 -0.081 0.000 1.038 308 D HN 0.611 nan 8.370 nan 0.000 0.499 309 M N 2.582 122.398 119.600 0.359 0.000 2.279 309 M HA -0.099 4.380 4.480 -0.002 0.000 0.264 309 M C 1.861 178.418 176.300 0.428 0.000 1.062 309 M CA 0.589 56.147 55.300 0.431 0.000 1.099 309 M CB -0.933 31.872 32.600 0.341 0.000 1.394 309 M HN 0.499 nan 8.290 nan 0.000 0.426 310 A N 0.316 123.346 122.820 0.350 0.000 2.125 310 A HA -0.144 4.174 4.320 -0.002 0.000 0.219 310 A C 1.989 179.783 177.584 0.349 0.000 1.156 310 A CA 1.332 53.609 52.037 0.400 0.000 0.671 310 A CB -0.412 18.757 19.000 0.281 0.000 0.794 310 A HN 0.513 nan 8.150 nan 0.000 0.459 311 K N -0.918 119.644 120.400 0.269 0.000 2.399 311 K HA 0.235 4.553 4.320 -0.002 0.000 0.204 311 K C 0.995 177.746 176.600 0.251 0.000 1.023 311 K CA -0.328 56.063 56.287 0.174 0.000 1.127 311 K CB 0.164 32.696 32.500 0.053 0.000 0.856 311 K HN 0.288 nan 8.250 nan 0.000 0.514 312 L N 1.125 122.578 121.223 0.383 0.000 2.127 312 L HA -0.136 4.202 4.340 -0.002 0.000 0.211 312 L C 1.498 178.467 176.870 0.165 0.000 1.089 312 L CA 1.806 56.862 54.840 0.360 0.000 0.757 312 L CB -0.125 42.176 42.059 0.405 0.000 0.899 312 L HN 0.200 nan 8.230 nan 0.000 0.434 313 L N -1.018 120.229 121.223 0.041 0.000 2.592 313 L HA 0.087 4.426 4.340 -0.002 0.000 0.227 313 L C 0.301 177.141 176.870 -0.051 0.000 1.127 313 L CA -0.432 54.367 54.840 -0.069 0.000 0.884 313 L CB -0.494 41.414 42.059 -0.251 0.000 1.065 313 L HN 0.162 nan 8.230 nan 0.000 0.457 314 N N 1.365 120.061 118.700 -0.006 0.000 2.454 314 N HA 0.170 4.908 4.740 -0.002 0.000 0.260 314 N C 1.182 176.697 175.510 0.010 0.000 1.218 314 N CA 1.150 54.196 53.050 -0.007 0.000 0.904 314 N CB 0.923 39.417 38.487 0.011 0.000 1.065 314 N HN 0.277 nan 8.380 nan 0.000 0.462 315 G N 0.350 109.147 108.800 -0.005 0.000 2.143 315 G HA2 -0.278 3.680 3.960 -0.002 0.000 0.249 315 G HA3 -0.278 3.680 3.960 -0.002 0.000 0.249 315 G C 0.268 175.175 174.900 0.012 0.000 0.981 315 G CA 0.724 45.829 45.100 0.007 0.000 0.665 315 G HN 0.853 nan 8.290 nan 0.000 0.528 316 T N -3.130 111.424 114.554 0.000 0.000 2.944 316 T HA 0.675 5.023 4.350 -0.002 0.000 0.284 316 T C 1.446 176.159 174.700 0.022 0.000 1.010 316 T CA 0.009 62.115 62.100 0.011 0.000 1.025 316 T CB 2.153 71.020 68.868 -0.002 0.000 1.079 316 T HN 0.475 nan 8.240 nan 0.000 0.516 317 V N 1.443 121.390 119.914 0.055 0.000 2.358 317 V HA -0.096 4.023 4.120 -0.002 0.000 0.246 317 V C 2.730 178.879 176.094 0.091 0.000 1.047 317 V CA 1.435 63.799 62.300 0.107 0.000 1.035 317 V CB -0.777 31.123 31.823 0.130 0.000 0.658 317 V HN 0.790 nan 8.190 nan 0.000 0.452 318 V N -0.250 119.698 119.914 0.058 0.000 2.490 318 V HA -0.324 3.795 4.120 -0.002 0.000 0.250 318 V C 2.464 178.540 176.094 -0.029 0.000 1.061 318 V CA 2.622 64.941 62.300 0.032 0.000 1.064 318 V CB -0.154 31.681 31.823 0.019 0.000 0.670 318 V HN 0.689 nan 8.190 nan 0.000 0.461 319 Q N -0.915 118.848 119.800 -0.062 0.000 2.079 319 Q HA -0.212 4.126 4.340 -0.002 0.000 0.200 319 Q C 2.388 178.310 176.000 -0.130 0.000 0.974 319 Q CA 1.671 57.407 55.803 -0.110 0.000 0.840 319 Q CB -0.043 28.625 28.738 -0.117 0.000 0.898 319 Q HN 0.478 nan 8.270 nan 0.000 0.430 320 K N -0.876 119.428 120.400 -0.159 0.000 2.141 320 K HA 0.008 4.326 4.320 -0.002 0.000 0.202 320 K C 0.196 176.487 176.600 -0.516 0.000 1.045 320 K CA 0.649 56.720 56.287 -0.360 0.000 0.971 320 K CB 0.495 32.727 32.500 -0.445 0.000 0.795 320 K HN 0.293 nan 8.250 nan 0.000 0.459 321 H N 0.637 119.752 119.070 0.074 0.000 2.336 321 H HA 0.186 4.741 4.556 -0.002 0.000 0.230 321 H C -2.043 173.379 175.328 0.157 0.000 1.426 321 H CA -1.700 54.432 56.048 0.140 0.000 1.359 321 H CB 1.151 31.067 29.762 0.257 0.000 1.555 321 H HN 0.096 nan 8.280 nan 0.000 0.512 322 P HA -0.128 nan 4.420 nan 0.000 0.219 322 P C 1.358 178.730 177.300 0.121 0.000 1.146 322 P CA 0.976 64.137 63.100 0.102 0.000 0.808 322 P CB 0.378 32.094 31.700 0.028 0.000 0.779 323 M N -1.946 117.733 119.600 0.133 0.000 2.595 323 M HA -0.031 4.447 4.480 -0.002 0.000 0.248 323 M C 0.758 176.988 176.300 -0.118 0.000 1.119 323 M CA 1.092 56.397 55.300 0.008 0.000 1.079 323 M CB -0.532 32.037 32.600 -0.051 0.000 1.472 323 M HN 0.042 nan 8.290 nan 0.000 0.501 324 H N -1.183 118.003 119.070 0.194 0.000 2.581 324 H HA 0.457 5.011 4.556 -0.003 0.000 0.275 324 H C -0.185 175.235 175.328 0.153 0.000 1.126 324 H CA -0.289 55.870 56.048 0.185 0.000 1.097 324 H CB 0.567 30.463 29.762 0.225 0.000 1.626 324 H HN 0.149 nan 8.280 nan 0.000 0.565 325 A N 1.117 124.079 122.820 0.236 0.000 2.271 325 A HA 0.538 4.857 4.320 -0.002 0.000 0.317 325 A C -0.560 177.150 177.584 0.210 0.000 1.245 325 A CA -0.556 51.601 52.037 0.199 0.000 0.857 325 A CB 0.602 19.707 19.000 0.175 0.000 1.175 325 A HN 0.133 nan 8.150 nan 0.000 0.512 326 V N 3.638 123.657 119.914 0.175 0.000 2.364 326 V HA 0.381 4.500 4.120 -0.002 0.000 0.272 326 V C 0.697 176.995 176.094 0.340 0.000 1.036 326 V CA -0.111 62.300 62.300 0.185 0.000 0.880 326 V CB 1.093 32.892 31.823 -0.040 0.000 0.991 326 V HN 1.002 nan 8.190 nan 0.000 0.460 327 T N 3.329 118.067 114.554 0.308 0.000 2.882 327 T HA 0.787 5.136 4.350 -0.002 0.000 0.287 327 T C -0.661 174.291 174.700 0.420 0.000 0.992 327 T CA -0.452 61.831 62.100 0.306 0.000 1.076 327 T CB 1.202 70.160 68.868 0.151 0.000 0.961 327 T HN 0.582 nan 8.240 nan 0.000 0.490 328 F N -0.118 119.911 119.950 0.132 0.000 2.662 328 F HA 0.724 5.250 4.527 -0.002 0.000 0.312 328 F C -0.206 175.586 175.800 -0.014 0.000 1.113 328 F CA -1.590 56.465 58.000 0.092 0.000 0.951 328 F CB 0.572 39.651 39.000 0.132 0.000 1.344 328 F HN 0.269 nan 8.300 nan 0.000 0.462 329 V N -0.451 119.371 119.914 -0.153 0.000 2.521 329 V HA 0.222 4.341 4.120 -0.002 0.000 0.239 329 V C -0.123 175.923 176.094 -0.080 0.000 1.053 329 V CA 1.123 63.240 62.300 -0.306 0.000 1.073 329 V CB -0.261 31.213 31.823 -0.581 0.000 0.746 329 V HN 0.812 nan 8.190 nan 0.000 0.476 330 D N -0.807 119.656 120.400 0.105 0.000 2.596 330 D HA 0.444 5.083 4.640 -0.002 0.000 0.262 330 D C -1.260 174.825 176.300 -0.358 0.000 1.210 330 D CA -0.217 53.796 54.000 0.022 0.000 0.873 330 D CB 2.672 43.516 40.800 0.074 0.000 1.408 330 D HN 0.400 nan 8.370 nan 0.000 0.441 331 N N -1.761 116.485 118.700 -0.757 0.000 3.344 331 N HA 0.064 4.803 4.740 -0.002 0.000 0.296 331 N C 0.678 175.594 175.510 -0.989 0.000 1.571 331 N CA -0.425 51.921 53.050 -1.174 0.000 0.844 331 N CB 0.122 38.240 38.487 -0.616 0.000 1.718 331 N HN 0.378 nan 8.380 nan 0.000 0.589 332 H N -1.851 116.868 119.070 -0.585 0.000 2.524 332 H HA 0.148 4.702 4.556 -0.002 0.000 0.282 332 H C -0.456 174.746 175.328 -0.210 0.000 1.016 332 H CA 1.002 56.975 56.048 -0.125 0.000 1.270 332 H CB -0.097 29.728 29.762 0.105 0.000 1.394 332 H HN 0.492 nan 8.280 nan 0.000 0.568 333 D N 0.692 120.553 120.400 -0.898 0.000 2.301 333 D HA -0.057 4.581 4.640 -0.002 0.000 0.206 333 D C 2.009 177.940 176.300 -0.616 0.000 0.979 333 D CA 1.284 54.776 54.000 -0.848 0.000 0.874 333 D CB 0.176 40.320 40.800 -1.094 0.000 0.968 333 D HN 0.529 nan 8.370 nan 0.000 0.510 334 S N 0.020 115.432 115.700 -0.482 0.000 2.548 334 S HA -0.015 4.454 4.470 -0.002 0.000 0.215 334 S C 0.935 175.501 174.600 -0.056 0.000 0.976 334 S CA -0.464 57.590 58.200 -0.242 0.000 0.908 334 S CB -0.231 62.864 63.200 -0.176 0.000 0.781 334 S HN 0.275 nan 8.310 nan 0.000 0.519 335 Q N 1.136 120.847 119.800 -0.148 0.000 2.417 335 Q HA 0.393 4.731 4.340 -0.002 0.000 0.241 335 Q C -2.823 172.924 176.000 -0.422 0.000 1.008 335 Q CA -2.008 53.603 55.803 -0.320 0.000 0.901 335 Q CB -0.722 27.942 28.738 -0.124 0.000 1.259 335 Q HN 0.060 nan 8.270 nan 0.000 0.489 336 P HA -0.047 nan 4.420 nan 0.000 0.262 336 P C 0.496 177.589 177.300 -0.345 0.000 1.182 336 P CA 1.742 64.606 63.100 -0.395 0.000 0.761 336 P CB 0.356 31.829 31.700 -0.378 0.000 0.795 337 G N 1.433 110.139 108.800 -0.156 0.000 2.253 337 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.251 337 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.251 337 G C 0.408 175.218 174.900 -0.149 0.000 0.998 337 G CA -0.131 44.927 45.100 -0.071 0.000 0.621 337 G HN 0.491 nan 8.290 nan 0.000 0.524 338 E N 0.628 120.670 120.200 -0.264 0.000 2.405 338 E HA 0.514 4.863 4.350 -0.002 0.000 0.253 338 E C 1.651 178.027 176.600 -0.375 0.000 1.257 338 E CA 0.209 56.357 56.400 -0.420 0.000 0.960 338 E CB 0.365 29.717 29.700 -0.580 0.000 1.077 338 E HN 0.106 nan 8.360 nan 0.000 0.512 339 S N -0.072 115.343 115.700 -0.476 0.000 2.399 339 S HA -0.088 4.380 4.470 -0.002 0.000 0.231 339 S C 1.408 175.806 174.600 -0.338 0.000 1.022 339 S CA 0.979 58.948 58.200 -0.385 0.000 0.983 339 S CB -0.002 62.933 63.200 -0.442 0.000 0.803 339 S HN 0.316 nan 8.310 nan 0.000 0.480 340 L N 1.271 122.238 121.223 -0.427 0.000 3.141 340 L HA 0.309 4.648 4.340 -0.002 0.000 0.267 340 L C 0.291 177.022 176.870 -0.232 0.000 1.281 340 L CA -0.247 54.375 54.840 -0.363 0.000 1.037 340 L CB -0.021 41.583 42.059 -0.759 0.000 1.407 340 L HN 0.189 nan 8.230 nan 0.000 0.566 341 E N 2.436 122.515 120.200 -0.201 0.000 2.868 341 E HA -0.089 4.259 4.350 -0.002 0.000 0.246 341 E C -0.205 176.325 176.600 -0.118 0.000 0.962 341 E CA 0.527 56.845 56.400 -0.136 0.000 0.955 341 E CB 0.373 30.014 29.700 -0.098 0.000 0.903 341 E HN 0.399 nan 8.360 nan 0.000 0.524 342 S N 4.569 120.189 115.700 -0.134 0.000 2.751 342 S HA 0.129 4.597 4.470 -0.002 0.000 0.148 342 S C -0.810 173.684 174.600 -0.177 0.000 1.057 342 S CA -0.815 57.029 58.200 -0.593 0.000 1.103 342 S CB -0.426 62.310 63.200 -0.773 0.000 1.709 342 S HN 0.365 nan 8.310 nan 0.000 0.484 343 F N 2.575 122.525 119.950 0.000 0.000 2.438 343 F HA 0.527 5.053 4.527 -0.002 0.000 0.356 343 F C 0.309 176.241 175.800 0.220 0.000 1.099 343 F CA -0.892 57.184 58.000 0.126 0.000 1.185 343 F CB 1.021 40.090 39.000 0.115 0.000 1.115 343 F HN 0.285 nan 8.300 nan 0.000 0.526 344 V N 6.853 126.650 119.914 -0.195 0.000 2.529 344 V HA -0.007 4.111 4.120 -0.002 0.000 0.292 344 V C 0.425 176.389 176.094 -0.217 0.000 1.028 344 V CA -0.447 61.743 62.300 -0.184 0.000 1.074 344 V CB 0.275 31.960 31.823 -0.229 0.000 0.958 344 V HN 0.617 nan 8.190 nan 0.000 0.481 345 Q N 3.158 122.903 119.800 -0.092 0.000 2.386 345 Q HA -0.025 4.314 4.340 -0.002 0.000 0.282 345 Q C 1.346 177.321 176.000 -0.040 0.000 1.050 345 Q CA 0.084 55.899 55.803 0.019 0.000 0.918 345 Q CB 0.904 29.725 28.738 0.139 0.000 1.266 345 Q HN 0.853 nan 8.270 nan 0.000 0.423 346 E N 3.631 123.898 120.200 0.111 0.000 2.085 346 E HA -0.198 4.151 4.350 -0.002 0.000 0.194 346 E C 1.617 178.281 176.600 0.107 0.000 0.994 346 E CA 1.611 58.075 56.400 0.107 0.000 0.801 346 E CB -0.060 29.744 29.700 0.173 0.000 0.743 346 E HN 0.837 nan 8.360 nan 0.000 0.453 347 W N -0.131 121.225 121.300 0.094 0.000 2.374 347 W HA -0.172 4.487 4.660 -0.003 0.000 0.288 347 W C 1.465 178.050 176.519 0.110 0.000 1.218 347 W CA 0.209 57.607 57.345 0.087 0.000 1.245 347 W CB -1.059 28.454 29.460 0.088 0.000 1.126 347 W HN 0.069 nan 8.180 nan 0.000 0.545 348 F N 2.380 121.678 119.950 -1.087 0.000 2.664 348 F HA 0.119 4.645 4.527 -0.003 0.000 0.296 348 F C 2.585 178.103 175.800 -0.470 0.000 1.125 348 F CA 1.305 58.670 58.000 -1.057 0.000 1.444 348 F CB -0.332 37.878 39.000 -1.316 0.000 1.114 348 F HN -0.224 nan 8.300 nan 0.000 0.576 349 K N 0.849 121.128 120.400 -0.203 0.000 2.063 349 K HA -0.129 4.190 4.320 -0.002 0.000 0.208 349 K C -0.913 175.680 176.600 -0.012 0.000 1.048 349 K CA 1.758 57.995 56.287 -0.083 0.000 0.928 349 K CB -1.091 31.410 32.500 0.003 0.000 0.713 349 K HN 0.123 nan 8.250 nan 0.000 0.442 350 P HA -0.121 nan 4.420 nan 0.000 0.218 350 P C 0.873 178.105 177.300 -0.113 0.000 1.149 350 P CA 0.936 64.025 63.100 -0.018 0.000 0.817 350 P CB 0.101 31.769 31.700 -0.053 0.000 0.785 351 L N -0.438 120.586 121.223 -0.331 0.000 2.046 351 L HA -0.122 4.216 4.340 -0.002 0.000 0.208 351 L C 2.540 179.190 176.870 -0.367 0.000 1.077 351 L CA 2.085 56.648 54.840 -0.461 0.000 0.747 351 L CB -1.838 39.643 42.059 -0.963 0.000 0.896 351 L HN -0.092 nan 8.230 nan 0.000 0.432 352 A N -1.563 120.998 122.820 -0.431 0.000 1.902 352 A HA -0.235 4.084 4.320 -0.002 0.000 0.217 352 A C 2.215 179.684 177.584 -0.191 0.000 1.181 352 A CA 1.528 53.414 52.037 -0.251 0.000 0.623 352 A CB -0.931 17.934 19.000 -0.225 0.000 0.818 352 A HN 0.398 nan 8.150 nan 0.000 0.443 353 Y N -0.087 120.180 120.300 -0.055 0.000 2.242 353 Y HA -0.078 4.470 4.550 -0.003 0.000 0.291 353 Y C 2.904 178.824 175.900 0.034 0.000 1.137 353 Y CA 0.873 58.975 58.100 0.004 0.000 1.181 353 Y CB -0.530 37.934 38.460 0.006 0.000 0.989 353 Y HN 0.333 nan 8.280 nan 0.000 0.527 354 A N -0.280 122.633 122.820 0.155 0.000 1.902 354 A HA -0.190 4.128 4.320 -0.002 0.000 0.217 354 A C 2.208 179.989 177.584 0.328 0.000 1.181 354 A CA 1.623 53.768 52.037 0.181 0.000 0.623 354 A CB -1.117 17.931 19.000 0.081 0.000 0.818 354 A HN 0.450 nan 8.150 nan 0.000 0.443 355 L N 0.506 121.893 121.223 0.274 0.000 2.012 355 L HA -0.160 4.178 4.340 -0.002 0.000 0.210 355 L C 2.288 179.182 176.870 0.040 0.000 1.073 355 L CA 2.424 57.384 54.840 0.201 0.000 0.748 355 L CB -0.361 41.766 42.059 0.113 0.000 0.891 355 L HN 0.611 nan 8.230 nan 0.000 0.431 356 I N -4.135 116.466 120.570 0.052 0.000 3.030 356 I HA -0.058 4.110 4.170 -0.002 0.000 0.270 356 I C 1.770 177.943 176.117 0.093 0.000 1.211 356 I CA 0.870 62.197 61.300 0.045 0.000 1.479 356 I CB -0.200 37.824 38.000 0.040 0.000 1.105 356 I HN 0.183 nan 8.210 nan 0.000 0.447 357 L N 1.208 122.515 121.223 0.140 0.000 2.354 357 L HA 0.078 4.416 4.340 -0.002 0.000 0.212 357 L C 2.235 179.169 176.870 0.106 0.000 1.091 357 L CA 1.219 56.140 54.840 0.135 0.000 0.828 357 L CB -0.136 42.021 42.059 0.162 0.000 0.973 357 L HN 0.427 nan 8.230 nan 0.000 0.461 358 T N -3.795 110.860 114.554 0.167 0.000 3.044 358 T HA 0.227 4.575 4.350 -0.002 0.000 0.260 358 T C 0.842 175.660 174.700 0.197 0.000 1.019 358 T CA -0.440 61.787 62.100 0.213 0.000 0.921 358 T CB 0.220 69.286 68.868 0.330 0.000 1.053 358 T HN 0.034 nan 8.240 nan 0.000 0.533 359 R N 1.581 122.074 120.500 -0.011 0.000 2.500 359 R HA 0.371 4.710 4.340 -0.002 0.000 0.277 359 R C 1.490 177.725 176.300 -0.108 0.000 1.026 359 R CA -0.255 55.721 56.100 -0.205 0.000 1.058 359 R CB 0.954 30.981 30.300 -0.455 0.000 1.078 359 R HN 0.514 nan 8.270 nan 0.000 0.509 360 E N 0.943 121.082 120.200 -0.101 0.000 2.274 360 E HA -0.135 4.214 4.350 -0.002 0.000 0.194 360 E C -0.356 176.208 176.600 -0.059 0.000 0.996 360 E CA 0.740 57.096 56.400 -0.073 0.000 0.840 360 E CB 0.210 29.877 29.700 -0.055 0.000 0.772 360 E HN 0.397 nan 8.360 nan 0.000 0.491 361 Q N 0.888 120.646 119.800 -0.070 0.000 2.293 361 Q HA 0.476 4.814 4.340 -0.002 0.000 0.251 361 Q C 0.109 176.110 176.000 0.001 0.000 0.930 361 Q CA 0.753 56.532 55.803 -0.040 0.000 0.893 361 Q CB 1.723 30.423 28.738 -0.064 0.000 1.215 361 Q HN 0.398 nan 8.270 nan 0.000 0.425 362 G N 0.808 109.636 108.800 0.046 0.000 2.730 362 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.686 362 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.686 362 G C -1.960 173.049 174.900 0.182 0.000 1.343 362 G CA -0.855 44.314 45.100 0.114 0.000 0.826 362 G HN 0.486 nan 8.290 nan 0.000 0.582 363 Y N 3.321 123.660 120.300 0.064 0.000 2.402 363 Y HA 0.627 5.176 4.550 -0.002 0.000 0.332 363 Y C -2.016 173.959 175.900 0.125 0.000 0.960 363 Y CA -3.019 55.114 58.100 0.055 0.000 1.228 363 Y CB 1.577 40.046 38.460 0.015 0.000 1.120 363 Y HN 0.555 nan 8.280 nan 0.000 0.491 364 P HA 0.232 nan 4.420 nan 0.000 0.281 364 P C -0.961 176.426 177.300 0.144 0.000 1.249 364 P CA -0.370 62.847 63.100 0.194 0.000 0.810 364 P CB 1.964 33.783 31.700 0.199 0.000 1.008 365 S N 1.242 117.090 115.700 0.247 0.000 2.561 365 S HA 0.436 4.904 4.470 -0.002 0.000 0.303 365 S C -0.777 174.065 174.600 0.403 0.000 1.110 365 S CA -0.639 57.743 58.200 0.303 0.000 1.034 365 S CB 0.486 63.935 63.200 0.415 0.000 1.010 365 S HN 0.155 nan 8.310 nan 0.000 0.482 366 V N 5.634 125.761 119.914 0.355 0.000 2.509 366 V HA 0.481 4.600 4.120 -0.002 0.000 0.284 366 V C -0.196 176.142 176.094 0.406 0.000 1.047 366 V CA -0.716 61.820 62.300 0.393 0.000 0.952 366 V CB 0.959 32.841 31.823 0.099 0.000 0.988 366 V HN 0.830 nan 8.190 nan 0.000 0.469 367 F N 4.494 124.623 119.950 0.299 0.000 2.411 367 F HA 0.328 4.854 4.527 -0.003 0.000 0.350 367 F C 0.749 176.654 175.800 0.176 0.000 1.114 367 F CA -1.403 56.728 58.000 0.219 0.000 1.135 367 F CB 0.715 39.883 39.000 0.280 0.000 1.120 367 F HN 0.603 nan 8.300 nan 0.000 0.495 368 Y N 5.022 125.147 120.300 -0.293 0.000 2.102 368 Y HA -0.170 4.378 4.550 -0.002 0.000 0.280 368 Y C 2.195 177.744 175.900 -0.585 0.000 1.178 368 Y CA 2.426 60.286 58.100 -0.400 0.000 1.146 368 Y CB -0.572 37.660 38.460 -0.381 0.000 0.968 368 Y HN 0.711 nan 8.280 nan 0.000 0.504 369 G N -0.465 107.607 108.800 -1.214 0.000 2.442 369 G HA2 -0.281 3.677 3.960 -0.002 0.000 0.219 369 G HA3 -0.281 3.677 3.960 -0.002 0.000 0.219 369 G C 1.329 176.071 174.900 -0.264 0.000 1.141 369 G CA 1.263 45.886 45.100 -0.796 0.000 0.763 369 G HN 0.417 nan 8.290 nan 0.000 0.554 370 D N -0.848 119.460 120.400 -0.153 0.000 2.123 370 D HA -0.063 4.576 4.640 -0.002 0.000 0.200 370 D C 1.942 178.207 176.300 -0.059 0.000 0.976 370 D CA 0.647 54.719 54.000 0.121 0.000 0.831 370 D CB -0.268 40.739 40.800 0.345 0.000 0.974 370 D HN 0.379 nan 8.370 nan 0.000 0.469 371 Y N -0.079 120.022 120.300 -0.332 0.000 2.153 371 Y HA -0.211 4.337 4.550 -0.003 0.000 0.289 371 Y C 1.600 177.163 175.900 -0.561 0.000 1.127 371 Y CA 1.490 59.283 58.100 -0.511 0.000 1.131 371 Y CB -0.158 37.894 38.460 -0.680 0.000 0.995 371 Y HN -0.080 nan 8.280 nan 0.000 0.505 372 Y N 0.068 120.174 120.300 -0.323 0.000 2.462 372 Y HA 0.397 4.945 4.550 -0.002 0.000 0.261 372 Y C 1.111 176.878 175.900 -0.222 0.000 1.146 372 Y CA 0.188 58.066 58.100 -0.370 0.000 1.283 372 Y CB 0.137 38.220 38.460 -0.628 0.000 1.090 372 Y HN 0.182 nan 8.280 nan 0.000 0.526 373 G N 0.729 109.505 108.800 -0.039 0.000 2.663 373 G HA2 -0.155 3.803 3.960 -0.002 0.000 0.686 373 G HA3 -0.155 3.803 3.960 -0.002 0.000 0.686 373 G C -0.965 173.980 174.900 0.075 0.000 1.288 373 G CA -0.698 44.421 45.100 0.033 0.000 0.836 373 G HN 0.098 nan 8.290 nan 0.000 0.584 374 I N 2.014 122.647 120.570 0.105 0.000 2.698 374 I HA 0.256 4.425 4.170 -0.002 0.000 0.276 374 I C -1.421 174.771 176.117 0.124 0.000 1.166 374 I CA -1.964 59.413 61.300 0.129 0.000 1.101 374 I CB 2.129 40.199 38.000 0.116 0.000 1.305 374 I HN 0.347 nan 8.210 nan 0.000 0.526 375 P HA -0.151 nan 4.420 nan 0.000 0.220 375 P C 1.575 178.895 177.300 0.035 0.000 1.148 375 P CA 1.439 64.576 63.100 0.061 0.000 0.803 375 P CB -0.127 31.600 31.700 0.045 0.000 0.782 376 T N -4.577 110.005 114.554 0.046 0.000 2.833 376 T HA -0.127 4.221 4.350 -0.002 0.000 0.269 376 T C 0.883 175.439 174.700 -0.240 0.000 1.054 376 T CA 1.165 63.221 62.100 -0.074 0.000 1.135 376 T CB -0.839 67.975 68.868 -0.089 0.000 0.869 376 T HN 0.194 nan 8.240 nan 0.000 0.466 377 H N 0.026 119.049 119.070 -0.078 0.000 2.915 377 H HA 0.679 5.234 4.556 -0.002 0.000 0.298 377 H C 0.229 175.548 175.328 -0.015 0.000 1.516 377 H CA -1.001 55.010 56.048 -0.062 0.000 1.480 377 H CB 1.195 30.905 29.762 -0.086 0.000 1.847 377 H HN -0.018 nan 8.280 nan 0.000 0.806 378 S N 0.729 116.502 115.700 0.121 0.000 2.519 378 S HA 0.202 4.671 4.470 -0.002 0.000 0.245 378 S C -0.692 173.975 174.600 0.112 0.000 1.152 378 S CA -0.317 57.935 58.200 0.086 0.000 1.175 378 S CB -0.551 62.685 63.200 0.059 0.000 0.829 378 S HN 0.221 nan 8.310 nan 0.000 0.472 379 V N 4.825 124.818 119.914 0.132 0.000 2.334 379 V HA 0.304 4.423 4.120 -0.002 0.000 0.267 379 V C -1.970 174.198 176.094 0.124 0.000 1.040 379 V CA -2.093 60.308 62.300 0.169 0.000 0.866 379 V CB 0.431 32.391 31.823 0.230 0.000 1.019 379 V HN 0.282 nan 8.190 nan 0.000 0.468 380 P HA 0.245 nan 4.420 nan 0.000 0.274 380 P C -0.236 177.081 177.300 0.027 0.000 1.237 380 P CA -0.244 62.888 63.100 0.054 0.000 0.793 380 P CB 0.939 32.665 31.700 0.043 0.000 0.977 381 A N 2.919 125.729 122.820 -0.018 0.000 2.520 381 A HA 0.162 4.480 4.320 -0.002 0.000 0.245 381 A C 1.004 178.503 177.584 -0.142 0.000 1.072 381 A CA 0.186 52.167 52.037 -0.093 0.000 0.761 381 A CB -0.687 18.250 19.000 -0.105 0.000 1.004 381 A HN 0.552 nan 8.150 nan 0.000 0.499 382 M N 2.373 121.849 119.600 -0.207 0.000 2.484 382 M HA 0.096 4.575 4.480 -0.002 0.000 0.307 382 M C 1.686 177.775 176.300 -0.352 0.000 1.149 382 M CA -0.026 55.155 55.300 -0.200 0.000 0.972 382 M CB 0.144 32.682 32.600 -0.104 0.000 1.400 382 M HN 0.965 nan 8.290 nan 0.000 0.508 383 K N 1.905 121.946 120.400 -0.598 0.000 2.077 383 K HA -0.245 4.073 4.320 -0.002 0.000 0.213 383 K C 1.835 178.168 176.600 -0.444 0.000 1.051 383 K CA 2.225 57.968 56.287 -0.906 0.000 0.929 383 K CB -0.045 31.873 32.500 -0.969 0.000 0.715 383 K HN 0.391 nan 8.250 nan 0.000 0.451 384 A N 0.719 123.369 122.820 -0.284 0.000 1.933 384 A HA -0.158 4.161 4.320 -0.002 0.000 0.218 384 A C 1.865 179.363 177.584 -0.143 0.000 1.175 384 A CA 1.788 53.722 52.037 -0.172 0.000 0.628 384 A CB -0.282 18.644 19.000 -0.123 0.000 0.814 384 A HN 0.389 nan 8.150 nan 0.000 0.444 385 K N -0.929 119.381 120.400 -0.149 0.000 2.243 385 K HA 0.223 4.541 4.320 -0.002 0.000 0.201 385 K C 1.477 178.003 176.600 -0.123 0.000 1.051 385 K CA 0.811 57.028 56.287 -0.117 0.000 0.970 385 K CB -0.050 32.397 32.500 -0.087 0.000 0.755 385 K HN 0.508 nan 8.250 nan 0.000 0.465 386 I N 0.656 121.126 120.570 -0.166 0.000 2.703 386 I HA -0.145 4.023 4.170 -0.002 0.000 0.259 386 I C 1.393 177.471 176.117 -0.065 0.000 1.151 386 I CA 0.599 61.804 61.300 -0.158 0.000 1.470 386 I CB 0.019 37.862 38.000 -0.263 0.000 1.112 386 I HN 0.024 nan 8.210 nan 0.000 0.437 387 D N 1.521 121.891 120.400 -0.049 0.000 2.116 387 D HA -0.151 4.487 4.640 -0.002 0.000 0.193 387 D C -0.553 175.741 176.300 -0.010 0.000 0.998 387 D CA 1.652 55.656 54.000 0.006 0.000 0.836 387 D CB -1.491 39.303 40.800 -0.010 0.000 0.951 387 D HN 0.234 nan 8.370 nan 0.000 0.449 388 P HA -0.023 nan 4.420 nan 0.000 0.220 388 P C 1.555 178.832 177.300 -0.039 0.000 1.148 388 P CA 0.754 63.824 63.100 -0.050 0.000 0.803 388 P CB -0.000 31.640 31.700 -0.099 0.000 0.782 389 I N -1.652 118.898 120.570 -0.034 0.000 2.406 389 I HA -0.151 4.018 4.170 -0.002 0.000 0.249 389 I C 2.265 178.399 176.117 0.029 0.000 1.122 389 I CA 0.978 62.274 61.300 -0.006 0.000 1.431 389 I CB -0.661 37.345 38.000 0.011 0.000 1.087 389 I HN -0.113 nan 8.210 nan 0.000 0.424 390 L N 0.751 121.989 121.223 0.024 0.000 2.042 390 L HA -0.232 4.106 4.340 -0.002 0.000 0.210 390 L C 2.666 179.565 176.870 0.049 0.000 1.076 390 L CA 1.450 56.310 54.840 0.034 0.000 0.749 390 L CB -0.454 41.618 42.059 0.022 0.000 0.893 390 L HN 0.254 nan 8.230 nan 0.000 0.432 391 E N 0.435 120.669 120.200 0.057 0.000 2.077 391 E HA -0.219 4.130 4.350 -0.002 0.000 0.193 391 E C 2.084 178.793 176.600 0.182 0.000 0.989 391 E CA 1.526 57.985 56.400 0.099 0.000 0.800 391 E CB -0.104 29.653 29.700 0.095 0.000 0.746 391 E HN 0.375 nan 8.360 nan 0.000 0.452 392 A N 0.897 123.815 122.820 0.164 0.000 1.908 392 A HA -0.213 4.106 4.320 -0.002 0.000 0.218 392 A C 2.313 179.992 177.584 0.158 0.000 1.181 392 A CA 1.871 54.044 52.037 0.226 0.000 0.627 392 A CB -0.663 18.364 19.000 0.046 0.000 0.818 392 A HN 0.300 nan 8.150 nan 0.000 0.445 393 R N -0.548 119.991 120.500 0.065 0.000 2.066 393 R HA -0.194 4.145 4.340 -0.002 0.000 0.232 393 R C 2.453 178.718 176.300 -0.060 0.000 1.131 393 R CA 1.853 57.939 56.100 -0.024 0.000 0.955 393 R CB -0.390 29.911 30.300 0.002 0.000 0.851 393 R HN 0.691 nan 8.270 nan 0.000 0.432 394 Q N -0.292 119.523 119.800 0.025 0.000 2.096 394 Q HA -0.160 4.178 4.340 -0.002 0.000 0.204 394 Q C 0.899 176.967 176.000 0.112 0.000 0.982 394 Q CA 1.949 57.786 55.803 0.056 0.000 0.850 394 Q CB 0.143 28.910 28.738 0.048 0.000 0.901 394 Q HN 0.377 nan 8.270 nan 0.000 0.422 395 N N -1.813 116.903 118.700 0.027 0.000 2.332 395 N HA 0.086 4.825 4.740 -0.002 0.000 0.190 395 N C 0.328 175.608 175.510 -0.383 0.000 1.117 395 N CA 0.384 53.300 53.050 -0.223 0.000 0.883 395 N CB 0.517 38.669 38.487 -0.557 0.000 1.089 395 N HN 0.202 nan 8.380 nan 0.000 0.480 396 F N 0.433 120.466 119.950 0.139 0.000 2.740 396 F HA 0.430 4.955 4.527 -0.002 0.000 0.304 396 F C 1.050 176.881 175.800 0.051 0.000 1.098 396 F CA -0.420 57.632 58.000 0.087 0.000 1.258 396 F CB 0.191 39.168 39.000 -0.038 0.000 1.061 396 F HN -0.188 nan 8.300 nan 0.000 0.598 397 A N 0.763 123.554 122.820 -0.049 0.000 3.056 397 A HA 0.484 4.803 4.320 -0.002 0.000 0.274 397 A C -1.298 175.931 177.584 -0.592 0.000 1.661 397 A CA 0.206 52.114 52.037 -0.215 0.000 1.363 397 A CB -1.525 17.366 19.000 -0.181 0.000 1.139 397 A HN 0.322 nan 8.150 nan 0.000 0.598 398 Y N -0.200 120.111 120.300 0.018 0.000 2.562 398 Y HA 0.625 5.173 4.550 -0.003 0.000 0.345 398 Y C 0.719 176.646 175.900 0.046 0.000 1.045 398 Y CA -0.068 58.025 58.100 -0.013 0.000 1.028 398 Y CB 1.981 40.392 38.460 -0.082 0.000 1.297 398 Y HN 1.125 nan 8.280 nan 0.000 0.463 399 G N 0.295 109.212 108.800 0.196 0.000 2.685 399 G HA2 -0.135 3.823 3.960 -0.002 0.000 0.387 399 G HA3 -0.135 3.823 3.960 -0.002 0.000 0.387 399 G C -0.743 174.209 174.900 0.086 0.000 1.324 399 G CA -0.779 44.406 45.100 0.142 0.000 0.878 399 G HN 0.654 nan 8.290 nan 0.000 0.527 400 T N 0.883 115.476 114.554 0.064 0.000 2.933 400 T HA 0.343 4.692 4.350 -0.002 0.000 0.306 400 T C 0.653 175.305 174.700 -0.080 0.000 1.045 400 T CA 1.143 63.229 62.100 -0.023 0.000 1.143 400 T CB 0.975 69.835 68.868 -0.014 0.000 1.003 400 T HN 0.717 nan 8.240 nan 0.000 0.540 401 Q N 2.032 121.736 119.800 -0.161 0.000 2.282 401 Q HA 0.248 4.586 4.340 -0.002 0.000 0.260 401 Q C -1.024 174.798 176.000 -0.297 0.000 0.964 401 Q CA -0.767 54.978 55.803 -0.095 0.000 0.880 401 Q CB 0.730 29.458 28.738 -0.016 0.000 1.286 401 Q HN 0.703 nan 8.270 nan 0.000 0.445 402 H N 2.753 121.927 119.070 0.173 0.000 2.547 402 H HA 0.326 4.881 4.556 -0.002 0.000 0.342 402 H C -1.235 174.153 175.328 0.099 0.000 1.048 402 H CA -0.732 55.370 56.048 0.091 0.000 1.204 402 H CB 1.714 31.569 29.762 0.155 0.000 1.493 402 H HN 0.622 nan 8.280 nan 0.000 0.511 403 D N 2.270 122.695 120.400 0.041 0.000 2.192 403 D HA 0.193 4.831 4.640 -0.002 0.000 0.246 403 D C -0.466 175.789 176.300 -0.075 0.000 1.042 403 D CA -0.264 53.864 54.000 0.214 0.000 0.847 403 D CB 1.302 42.282 40.800 0.301 0.000 1.186 403 D HN 0.454 nan 8.370 nan 0.000 0.461 404 Y N 1.544 122.064 120.300 0.368 0.000 2.658 404 Y HA 0.289 4.837 4.550 -0.003 0.000 0.362 404 Y C -0.314 175.694 175.900 0.180 0.000 1.017 404 Y CA -0.700 57.557 58.100 0.261 0.000 1.134 404 Y CB 0.080 38.653 38.460 0.188 0.000 1.144 404 Y HN 0.224 nan 8.280 nan 0.000 0.655 405 F N 2.427 122.547 119.950 0.284 0.000 2.573 405 F HA 0.218 4.744 4.527 -0.003 0.000 0.349 405 F C 0.186 176.119 175.800 0.221 0.000 1.213 405 F CA -0.752 57.398 58.000 0.250 0.000 1.300 405 F CB 0.198 39.310 39.000 0.186 0.000 1.661 405 F HN 0.382 nan 8.300 nan 0.000 0.616 406 D N -1.511 119.093 120.400 0.340 0.000 2.594 406 D HA 0.085 4.723 4.640 -0.002 0.000 0.256 406 D C -0.072 176.416 176.300 0.313 0.000 1.393 406 D CA 0.009 54.190 54.000 0.301 0.000 0.797 406 D CB -0.306 40.673 40.800 0.299 0.000 1.110 406 D HN 0.351 nan 8.370 nan 0.000 0.495 407 H N -0.313 118.856 119.070 0.165 0.000 3.046 407 H HA 0.143 4.698 4.556 -0.003 0.000 0.361 407 H C 0.075 175.466 175.328 0.105 0.000 1.235 407 H CA -0.385 55.726 56.048 0.105 0.000 1.146 407 H CB 1.620 31.388 29.762 0.009 0.000 1.859 407 H HN 0.069 nan 8.280 nan 0.000 0.548 408 H N 1.353 120.224 119.070 -0.333 0.000 2.529 408 H HA 0.141 4.696 4.556 -0.003 0.000 0.277 408 H C 0.293 175.669 175.328 0.080 0.000 0.999 408 H CA 0.917 56.906 56.048 -0.100 0.000 1.256 408 H CB 0.451 30.114 29.762 -0.165 0.000 1.402 408 H HN 0.311 nan 8.280 nan 0.000 0.566 409 N N 0.426 119.073 118.700 -0.088 0.000 2.646 409 N HA 0.188 4.927 4.740 -0.002 0.000 0.214 409 N C -0.062 175.577 175.510 0.216 0.000 1.042 409 N CA 0.233 53.381 53.050 0.163 0.000 0.925 409 N CB 1.022 39.588 38.487 0.131 0.000 1.383 409 N HN 0.218 nan 8.380 nan 0.000 0.439 410 I N 2.971 123.704 120.570 0.271 0.000 2.312 410 I HA 0.370 4.539 4.170 -0.002 0.000 0.290 410 I C -0.279 175.868 176.117 0.050 0.000 1.008 410 I CA -0.622 60.708 61.300 0.050 0.000 1.226 410 I CB 0.848 38.767 38.000 -0.135 0.000 1.371 410 I HN 0.060 nan 8.210 nan 0.000 0.468 411 I N 2.636 123.202 120.570 -0.006 0.000 3.042 411 I HA 1.070 5.239 4.170 -0.002 0.000 0.310 411 I C -0.127 175.889 176.117 -0.167 0.000 1.117 411 I CA -0.601 60.655 61.300 -0.072 0.000 1.003 411 I CB 2.426 40.308 38.000 -0.197 0.000 1.228 411 I HN 0.554 nan 8.210 nan 0.000 0.443 412 G N 1.516 110.235 108.800 -0.135 0.000 2.550 412 G HA2 0.663 4.621 3.960 -0.002 0.000 0.293 412 G HA3 0.663 4.621 3.960 -0.002 0.000 0.293 412 G C -2.562 172.441 174.900 0.173 0.000 1.402 412 G CA -0.670 44.273 45.100 -0.262 0.000 0.784 412 G HN 1.139 nan 8.290 nan 0.000 0.482 413 W N -0.883 120.488 121.300 0.118 0.000 3.146 413 W HA 0.746 5.404 4.660 -0.003 0.000 0.319 413 W C -0.345 176.278 176.519 0.173 0.000 1.258 413 W CA -0.729 56.764 57.345 0.247 0.000 1.189 413 W CB 0.945 30.518 29.460 0.188 0.000 1.412 413 W HN 0.893 nan 8.180 nan 0.000 0.567 414 T N -0.422 114.398 114.554 0.445 0.000 2.916 414 T HA 0.811 5.159 4.350 -0.002 0.000 0.292 414 T C -0.810 174.093 174.700 0.338 0.000 1.064 414 T CA -1.146 61.121 62.100 0.278 0.000 1.011 414 T CB 2.093 71.101 68.868 0.234 0.000 1.152 414 T HN 0.612 nan 8.240 nan 0.000 0.510 415 R N 1.085 121.745 120.500 0.266 0.000 2.561 415 R HA 0.384 4.722 4.340 -0.002 0.000 0.297 415 R C 0.370 176.810 176.300 0.234 0.000 0.969 415 R CA -0.631 55.607 56.100 0.230 0.000 0.879 415 R CB 1.717 32.133 30.300 0.193 0.000 1.178 415 R HN 0.884 nan 8.270 nan 0.000 0.445 416 E N 1.052 121.379 120.200 0.211 0.000 2.427 416 E HA 0.090 4.438 4.350 -0.002 0.000 0.196 416 E C 0.523 177.240 176.600 0.195 0.000 1.028 416 E CA 0.562 57.077 56.400 0.191 0.000 0.864 416 E CB 0.227 30.036 29.700 0.181 0.000 0.813 416 E HN 0.910 nan 8.360 nan 0.000 0.514 417 G N 2.119 111.043 108.800 0.208 0.000 2.781 417 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.683 417 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.683 417 G C -0.679 174.327 174.900 0.176 0.000 1.390 417 G CA -0.261 44.968 45.100 0.214 0.000 0.850 417 G HN 0.317 nan 8.290 nan 0.000 0.557 418 N N -2.493 116.301 118.700 0.157 0.000 2.629 418 N HA 0.723 5.462 4.740 -0.002 0.000 0.279 418 N C 1.123 176.670 175.510 0.061 0.000 1.344 418 N CA 0.398 53.513 53.050 0.109 0.000 0.789 418 N CB 0.880 39.436 38.487 0.115 0.000 1.508 418 N HN 1.131 nan 8.380 nan 0.000 0.516 419 T N -4.097 110.477 114.554 0.033 0.000 2.904 419 T HA -0.038 4.310 4.350 -0.002 0.000 0.267 419 T C 0.955 175.622 174.700 -0.055 0.000 1.059 419 T CA 1.260 63.360 62.100 0.000 0.000 1.137 419 T CB -0.716 68.154 68.868 0.003 0.000 0.879 419 T HN 0.735 nan 8.240 nan 0.000 0.467 420 T N 1.161 115.661 114.554 -0.090 0.000 2.919 420 T HA 0.234 4.582 4.350 -0.002 0.000 0.302 420 T C -0.628 173.894 174.700 -0.296 0.000 1.031 420 T CA -0.050 61.904 62.100 -0.243 0.000 1.127 420 T CB -0.533 68.171 68.868 -0.274 0.000 0.952 420 T HN 0.735 nan 8.240 nan 0.000 0.540 421 H N 1.207 120.122 119.070 -0.259 0.000 3.194 421 H HA -0.066 4.489 4.556 -0.003 0.000 0.347 421 H C -2.860 172.351 175.328 -0.195 0.000 1.106 421 H CA 0.006 55.862 56.048 -0.320 0.000 1.110 421 H CB -1.720 27.671 29.762 -0.618 0.000 1.586 421 H HN 0.552 nan 8.280 nan 0.000 0.391 422 P HA 0.119 nan 4.420 nan 0.000 0.275 422 P C 0.407 177.687 177.300 -0.034 0.000 1.228 422 P CA -0.219 62.856 63.100 -0.041 0.000 0.786 422 P CB 0.663 32.334 31.700 -0.048 0.000 0.927 423 N N -2.233 116.484 118.700 0.029 0.000 2.936 423 N HA -0.142 4.596 4.740 -0.002 0.000 0.236 423 N C -0.097 175.498 175.510 0.141 0.000 0.930 423 N CA 1.336 54.436 53.050 0.083 0.000 0.966 423 N CB -2.180 36.354 38.487 0.079 0.000 1.090 423 N HN 0.616 nan 8.380 nan 0.000 0.592 424 S N -0.276 115.477 115.700 0.089 0.000 2.593 424 S HA 0.641 5.110 4.470 -0.002 0.000 0.269 424 S C 0.850 175.606 174.600 0.259 0.000 1.334 424 S CA 0.460 58.769 58.200 0.183 0.000 1.015 424 S CB 2.031 65.327 63.200 0.159 0.000 0.912 424 S HN 1.252 nan 8.310 nan 0.000 0.541 425 G N 0.124 109.103 108.800 0.298 0.000 2.453 425 G HA2 0.465 4.424 3.960 -0.002 0.000 0.665 425 G HA3 0.465 4.424 3.960 -0.002 0.000 0.665 425 G C -1.480 173.477 174.900 0.095 0.000 1.411 425 G CA -0.482 44.764 45.100 0.244 0.000 0.889 425 G HN 1.939 nan 8.290 nan 0.000 0.651 426 L N -1.851 119.472 121.223 0.167 0.000 2.869 426 L HA 1.049 5.388 4.340 -0.002 0.000 0.265 426 L C -0.326 176.631 176.870 0.146 0.000 1.011 426 L CA -0.820 54.044 54.840 0.041 0.000 0.913 426 L CB 1.246 43.279 42.059 -0.044 0.000 1.490 426 L HN 2.423 nan 8.230 nan 0.000 0.410 427 A N 0.201 123.014 122.820 -0.012 0.000 2.375 427 A HA 0.802 5.121 4.320 -0.002 0.000 0.291 427 A C -0.490 176.880 177.584 -0.355 0.000 1.160 427 A CA -0.369 51.453 52.037 -0.357 0.000 0.747 427 A CB 1.001 19.315 19.000 -1.144 0.000 1.170 427 A HN 0.733 nan 8.150 nan 0.000 0.458 428 T N 2.905 117.134 114.554 -0.543 0.000 2.806 428 T HA 0.574 4.922 4.350 -0.002 0.000 0.290 428 T C -0.281 173.970 174.700 -0.748 0.000 0.966 428 T CA 0.173 61.848 62.100 -0.709 0.000 1.060 428 T CB 0.510 68.713 68.868 -1.108 0.000 0.927 428 T HN 0.633 nan 8.240 nan 0.000 0.485 429 I N 4.888 125.189 120.570 -0.448 0.000 2.619 429 I HA 0.679 4.847 4.170 -0.002 0.000 0.292 429 I C -1.179 174.798 176.117 -0.233 0.000 1.100 429 I CA -1.234 59.877 61.300 -0.315 0.000 1.043 429 I CB 1.415 39.346 38.000 -0.114 0.000 1.239 429 I HN 0.770 nan 8.210 nan 0.000 0.420 430 M N 4.736 124.217 119.600 -0.198 0.000 2.575 430 M HA 0.652 5.131 4.480 -0.002 0.000 0.284 430 M C -1.615 174.663 176.300 -0.037 0.000 1.253 430 M CA -0.616 54.611 55.300 -0.122 0.000 0.861 430 M CB 2.145 34.651 32.600 -0.156 0.000 1.733 430 M HN 0.417 nan 8.290 nan 0.000 0.462 431 S N 0.201 115.914 115.700 0.022 0.000 2.575 431 S HA 0.355 4.824 4.470 -0.002 0.000 0.278 431 S C -0.510 174.215 174.600 0.208 0.000 1.139 431 S CA -0.481 57.779 58.200 0.100 0.000 0.954 431 S CB 1.464 64.712 63.200 0.080 0.000 1.054 431 S HN 0.898 nan 8.310 nan 0.000 0.483 432 D N 2.987 123.570 120.400 0.306 0.000 2.340 432 D HA 0.216 4.854 4.640 -0.002 0.000 0.220 432 D C 0.826 177.354 176.300 0.380 0.000 1.039 432 D CA 0.175 54.492 54.000 0.527 0.000 0.866 432 D CB 0.091 41.265 40.800 0.623 0.000 0.913 432 D HN 0.523 nan 8.370 nan 0.000 0.523 433 G N -0.207 108.731 108.800 0.230 0.000 3.247 433 G HA2 0.511 4.470 3.960 -0.002 0.000 0.199 433 G HA3 0.511 4.470 3.960 -0.002 0.000 0.199 433 G C -2.780 172.175 174.900 0.093 0.000 1.172 433 G CA -1.155 44.029 45.100 0.140 0.000 0.844 433 G HN -0.047 nan 8.290 nan 0.000 0.619 434 P HA 0.264 nan 4.420 nan 0.000 0.269 434 P C 0.560 177.885 177.300 0.043 0.000 1.217 434 P CA 0.175 63.304 63.100 0.049 0.000 0.783 434 P CB 0.514 32.243 31.700 0.049 0.000 0.898 435 G N 0.182 108.999 108.800 0.028 0.000 2.684 435 G HA2 0.505 4.463 3.960 -0.002 0.000 0.255 435 G HA3 0.505 4.463 3.960 -0.002 0.000 0.255 435 G C 0.117 175.015 174.900 -0.005 0.000 1.219 435 G CA 0.211 45.321 45.100 0.017 0.000 0.901 435 G HN 0.755 nan 8.290 nan 0.000 0.548 436 G N -1.196 107.593 108.800 -0.019 0.000 2.356 436 G HA2 0.508 4.466 3.960 -0.002 0.000 0.281 436 G HA3 0.508 4.466 3.960 -0.002 0.000 0.281 436 G C -1.397 173.462 174.900 -0.068 0.000 1.246 436 G CA -0.587 44.483 45.100 -0.050 0.000 0.889 436 G HN 0.694 nan 8.290 nan 0.000 0.486 437 E N -0.580 119.557 120.200 -0.105 0.000 2.408 437 E HA 0.655 5.003 4.350 -0.002 0.000 0.275 437 E C -1.227 175.286 176.600 -0.145 0.000 0.935 437 E CA -0.877 55.438 56.400 -0.143 0.000 0.775 437 E CB 3.053 32.635 29.700 -0.196 0.000 1.277 437 E HN 0.438 nan 8.360 nan 0.000 0.455 438 K N 1.387 121.682 120.400 -0.174 0.000 2.535 438 K HA 0.268 4.586 4.320 -0.002 0.000 0.251 438 K C -1.739 174.768 176.600 -0.154 0.000 0.942 438 K CA -0.648 55.568 56.287 -0.117 0.000 0.798 438 K CB 1.280 33.716 32.500 -0.106 0.000 1.267 438 K HN 0.441 nan 8.250 nan 0.000 0.434 439 W N 5.365 126.632 121.300 -0.055 0.000 2.356 439 W HA 0.314 4.973 4.660 -0.002 0.000 0.311 439 W C 0.113 176.678 176.519 0.077 0.000 1.328 439 W CA -0.095 57.275 57.345 0.042 0.000 1.251 439 W CB 0.657 30.147 29.460 0.050 0.000 1.280 439 W HN 0.243 nan 8.180 nan 0.000 0.524 440 M N 3.486 123.271 119.600 0.309 0.000 2.531 440 M HA 0.219 4.698 4.480 -0.002 0.000 0.286 440 M C -1.432 174.790 176.300 -0.130 0.000 1.232 440 M CA -1.268 53.975 55.300 -0.096 0.000 0.877 440 M CB 2.483 34.863 32.600 -0.366 0.000 1.726 440 M HN 0.227 nan 8.290 nan 0.000 0.463 441 Y N 1.800 121.691 120.300 -0.682 0.000 2.341 441 Y HA 0.449 4.997 4.550 -0.002 0.000 0.340 441 Y C 0.411 176.043 175.900 -0.446 0.000 0.997 441 Y CA -0.439 57.012 58.100 -1.083 0.000 1.149 441 Y CB 1.020 38.598 38.460 -1.470 0.000 1.171 441 Y HN 0.441 nan 8.280 nan 0.000 0.494 442 V N 2.592 122.023 119.914 -0.805 0.000 3.643 442 V HA 0.674 4.792 4.120 -0.002 0.000 0.280 442 V C 0.532 176.264 176.094 -0.603 0.000 1.351 442 V CA 0.356 62.363 62.300 -0.489 0.000 1.073 442 V CB -0.375 31.279 31.823 -0.282 0.000 0.863 442 V HN 1.292 nan 8.190 nan 0.000 0.436 443 G N 0.135 108.162 108.800 -1.288 0.000 3.014 443 G HA2 -0.068 3.890 3.960 -0.002 0.000 0.683 443 G HA3 -0.068 3.890 3.960 -0.002 0.000 0.683 443 G C -0.307 174.397 174.900 -0.326 0.000 1.271 443 G CA 0.020 44.687 45.100 -0.721 0.000 0.843 443 G HN 0.148 nan 8.290 nan 0.000 0.612 444 Q N 0.633 120.423 119.800 -0.016 0.000 2.135 444 Q HA -0.201 4.137 4.340 -0.002 0.000 0.204 444 Q C 2.488 178.519 176.000 0.052 0.000 0.981 444 Q CA 1.976 57.837 55.803 0.096 0.000 0.856 444 Q CB -0.107 28.733 28.738 0.171 0.000 0.902 444 Q HN 0.871 nan 8.270 nan 0.000 0.425 445 N N -0.255 118.475 118.700 0.050 0.000 2.573 445 N HA -0.104 4.634 4.740 -0.002 0.000 0.187 445 N C 0.858 176.407 175.510 0.065 0.000 1.107 445 N CA 0.381 53.468 53.050 0.061 0.000 0.918 445 N CB 0.182 38.712 38.487 0.073 0.000 0.966 445 N HN -0.046 nan 8.380 nan 0.000 0.448 446 K N 0.483 120.906 120.400 0.038 0.000 2.374 446 K HA 0.228 4.547 4.320 -0.002 0.000 0.196 446 K C 0.241 176.849 176.600 0.014 0.000 1.023 446 K CA -0.197 56.134 56.287 0.073 0.000 1.103 446 K CB 0.253 32.807 32.500 0.090 0.000 0.848 446 K HN 0.279 nan 8.250 nan 0.000 0.528 447 A N 0.975 123.798 122.820 0.005 0.000 2.580 447 A HA 0.322 4.641 4.320 -0.002 0.000 0.244 447 A C 1.363 178.956 177.584 0.016 0.000 1.045 447 A CA 1.288 53.327 52.037 0.003 0.000 0.761 447 A CB -0.584 18.435 19.000 0.032 0.000 0.962 447 A HN 0.595 nan 8.150 nan 0.000 0.512 448 G N 1.438 110.234 108.800 -0.006 0.000 2.199 448 G HA2 -0.233 3.725 3.960 -0.002 0.000 0.254 448 G HA3 -0.233 3.725 3.960 -0.002 0.000 0.254 448 G C 0.267 175.189 174.900 0.036 0.000 0.982 448 G CA 0.516 45.623 45.100 0.011 0.000 0.632 448 G HN 0.975 nan 8.290 nan 0.000 0.529 449 Q N -0.159 119.678 119.800 0.061 0.000 2.394 449 Q HA 0.516 4.855 4.340 -0.002 0.000 0.248 449 Q C -0.033 176.077 176.000 0.184 0.000 0.992 449 Q CA -0.106 55.805 55.803 0.180 0.000 0.888 449 Q CB 1.921 30.885 28.738 0.376 0.000 1.257 449 Q HN 0.201 nan 8.270 nan 0.000 0.462 450 V N 2.194 122.285 119.914 0.294 0.000 2.398 450 V HA 0.316 4.434 4.120 -0.002 0.000 0.286 450 V C -0.951 175.465 176.094 0.537 0.000 1.026 450 V CA -0.688 61.780 62.300 0.280 0.000 0.868 450 V CB 0.610 32.526 31.823 0.154 0.000 0.982 450 V HN 0.639 nan 8.190 nan 0.000 0.443 451 W N 3.752 125.138 121.300 0.143 0.000 2.689 451 W HA 0.701 5.359 4.660 -0.002 0.000 0.340 451 W C 0.173 176.972 176.519 0.466 0.000 1.060 451 W CA -0.914 56.598 57.345 0.279 0.000 1.218 451 W CB 1.227 30.876 29.460 0.315 0.000 1.410 451 W HN 0.818 nan 8.180 nan 0.000 0.528 452 H N -1.385 117.925 119.070 0.399 0.000 2.894 452 H HA 0.509 5.063 4.556 -0.003 0.000 0.368 452 H C -1.155 174.121 175.328 -0.087 0.000 1.181 452 H CA -1.144 55.066 56.048 0.270 0.000 1.146 452 H CB 2.038 31.847 29.762 0.078 0.000 1.839 452 H HN 0.155 nan 8.280 nan 0.000 0.557 453 D N 1.697 121.637 120.400 -0.767 0.000 2.365 453 D HA 0.015 4.654 4.640 -0.002 0.000 0.237 453 D C 0.875 176.660 176.300 -0.858 0.000 1.190 453 D CA -0.286 53.022 54.000 -1.154 0.000 0.867 453 D CB 0.535 40.522 40.800 -1.355 0.000 1.050 453 D HN 0.675 nan 8.370 nan 0.000 0.491 454 I N 3.040 123.122 120.570 -0.813 0.000 2.567 454 I HA -0.251 3.917 4.170 -0.002 0.000 0.257 454 I C 1.857 177.739 176.117 -0.391 0.000 1.184 454 I CA 1.385 62.314 61.300 -0.618 0.000 1.451 454 I CB 0.165 37.858 38.000 -0.512 0.000 1.089 454 I HN 0.512 nan 8.210 nan 0.000 0.441 455 T N -2.357 111.962 114.554 -0.392 0.000 3.023 455 T HA 0.071 4.419 4.350 -0.002 0.000 0.266 455 T C 1.636 176.195 174.700 -0.236 0.000 1.093 455 T CA 0.674 62.610 62.100 -0.273 0.000 1.129 455 T CB -0.167 68.548 68.868 -0.256 0.000 0.899 455 T HN 0.552 nan 8.240 nan 0.000 0.491 456 G N 1.637 110.264 108.800 -0.289 0.000 2.168 456 G HA2 -0.331 3.627 3.960 -0.002 0.000 0.263 456 G HA3 -0.331 3.627 3.960 -0.002 0.000 0.263 456 G C 0.906 175.701 174.900 -0.175 0.000 0.977 456 G CA 0.448 45.425 45.100 -0.206 0.000 0.659 456 G HN 0.518 nan 8.290 nan 0.000 0.533 457 N N -0.009 118.565 118.700 -0.209 0.000 2.142 457 N HA -0.013 4.726 4.740 -0.002 0.000 0.186 457 N C 0.914 176.350 175.510 -0.123 0.000 1.023 457 N CA 0.997 53.958 53.050 -0.148 0.000 0.852 457 N CB -0.026 38.373 38.487 -0.147 0.000 0.998 457 N HN 0.309 nan 8.380 nan 0.000 0.424 458 K N 1.835 122.124 120.400 -0.186 0.000 2.293 458 K HA 0.338 4.656 4.320 -0.002 0.000 0.267 458 K C -2.335 174.225 176.600 -0.067 0.000 1.010 458 K CA -1.738 54.500 56.287 -0.081 0.000 0.875 458 K CB 1.878 34.373 32.500 -0.008 0.000 1.106 458 K HN 0.083 nan 8.250 nan 0.000 0.450 459 P HA 0.426 nan 4.420 nan 0.000 0.278 459 P C 0.132 177.508 177.300 0.126 0.000 1.258 459 P CA 0.017 63.139 63.100 0.036 0.000 0.811 459 P CB 0.988 32.705 31.700 0.028 0.000 1.063 460 G N -0.195 108.693 108.800 0.145 0.000 2.498 460 G HA2 0.255 4.213 3.960 -0.002 0.000 0.651 460 G HA3 0.255 4.213 3.960 -0.002 0.000 0.651 460 G C -0.788 174.297 174.900 0.309 0.000 1.284 460 G CA -0.191 45.023 45.100 0.189 0.000 0.950 460 G HN 0.880 nan 8.290 nan 0.000 0.511 461 T N -3.528 111.172 114.554 0.243 0.000 2.865 461 T HA 0.820 5.169 4.350 -0.002 0.000 0.294 461 T C -1.040 173.701 174.700 0.067 0.000 1.119 461 T CA -0.355 61.907 62.100 0.270 0.000 1.007 461 T CB 2.296 71.270 68.868 0.176 0.000 1.225 461 T HN 1.723 nan 8.240 nan 0.000 0.515 462 V N 1.178 121.093 119.914 0.002 0.000 2.668 462 V HA 0.553 4.671 4.120 -0.002 0.000 0.304 462 V C -0.377 175.604 176.094 -0.188 0.000 1.071 462 V CA -0.673 61.458 62.300 -0.282 0.000 0.894 462 V CB 2.346 33.756 31.823 -0.689 0.000 1.008 462 V HN 1.191 nan 8.190 nan 0.000 0.425 463 T N 6.099 120.516 114.554 -0.229 0.000 2.799 463 T HA 0.524 4.873 4.350 -0.002 0.000 0.286 463 T C -0.052 174.471 174.700 -0.295 0.000 0.973 463 T CA -0.365 61.627 62.100 -0.181 0.000 1.035 463 T CB 0.803 69.611 68.868 -0.100 0.000 0.932 463 T HN 0.299 nan 8.240 nan 0.000 0.469 464 I N 4.607 124.985 120.570 -0.321 0.000 2.496 464 I HA 0.146 4.315 4.170 -0.002 0.000 0.285 464 I C 0.990 177.016 176.117 -0.151 0.000 1.080 464 I CA -0.807 60.283 61.300 -0.349 0.000 1.404 464 I CB -0.213 37.531 38.000 -0.427 0.000 1.403 464 I HN 0.706 nan 8.210 nan 0.000 0.539 465 N N 5.331 123.993 118.700 -0.065 0.000 2.327 465 N HA 0.171 4.909 4.740 -0.002 0.000 0.257 465 N C 0.780 176.323 175.510 0.054 0.000 1.281 465 N CA 0.085 53.154 53.050 0.032 0.000 0.942 465 N CB 0.336 38.895 38.487 0.121 0.000 1.199 465 N HN 0.569 nan 8.380 nan 0.000 0.532 466 A N -0.716 122.143 122.820 0.064 0.000 2.070 466 A HA -0.117 4.201 4.320 -0.002 0.000 0.220 466 A C 1.052 178.698 177.584 0.104 0.000 1.159 466 A CA 1.394 53.469 52.037 0.064 0.000 0.656 466 A CB -0.451 18.577 19.000 0.046 0.000 0.800 466 A HN 0.736 nan 8.150 nan 0.000 0.453 467 D N -1.748 118.756 120.400 0.172 0.000 2.349 467 D HA 0.261 4.900 4.640 -0.002 0.000 0.214 467 D C 1.237 177.757 176.300 0.368 0.000 1.063 467 D CA 1.011 55.177 54.000 0.277 0.000 0.847 467 D CB 0.395 41.395 40.800 0.334 0.000 0.933 467 D HN 0.574 nan 8.370 nan 0.000 0.513 468 G N 0.751 109.676 108.800 0.209 0.000 2.144 468 G HA2 -0.216 3.742 3.960 -0.002 0.000 0.218 468 G HA3 -0.216 3.742 3.960 -0.002 0.000 0.218 468 G C -0.361 174.453 174.900 -0.144 0.000 0.988 468 G CA -0.438 44.647 45.100 -0.025 0.000 0.659 468 G HN 0.112 nan 8.290 nan 0.000 0.522 469 W N 0.216 121.562 121.300 0.076 0.000 2.578 469 W HA 0.815 5.474 4.660 -0.002 0.000 0.353 469 W C 0.269 176.760 176.519 -0.047 0.000 1.088 469 W CA 0.090 57.517 57.345 0.137 0.000 1.235 469 W CB 2.049 31.686 29.460 0.295 0.000 1.362 469 W HN 0.789 nan 8.180 nan 0.000 0.592 470 A N 1.447 124.251 122.820 -0.026 0.000 2.604 470 A HA 0.389 4.708 4.320 -0.002 0.000 0.295 470 A C -1.503 175.319 177.584 -1.271 0.000 1.067 470 A CA -0.963 50.605 52.037 -0.782 0.000 0.683 470 A CB 1.279 19.468 19.000 -1.353 0.000 1.281 470 A HN 0.702 nan 8.150 nan 0.000 0.407 471 N N 1.299 118.956 118.700 -1.739 0.000 2.482 471 N HA 0.428 5.167 4.740 -0.002 0.000 0.242 471 N C -1.217 173.598 175.510 -1.157 0.000 1.100 471 N CA -0.050 52.022 53.050 -1.629 0.000 0.946 471 N CB 0.070 37.580 38.487 -1.628 0.000 1.227 471 N HN 0.415 nan 8.380 nan 0.000 0.508 472 F N 1.226 120.739 119.950 -0.729 0.000 2.375 472 F HA 0.247 4.772 4.527 -0.002 0.000 0.333 472 F C 1.219 176.740 175.800 -0.465 0.000 1.104 472 F CA -0.424 57.124 58.000 -0.755 0.000 1.149 472 F CB 1.288 39.897 39.000 -0.651 0.000 1.190 472 F HN 0.273 nan 8.300 nan 0.000 0.533 473 S N 1.368 116.995 115.700 -0.122 0.000 2.671 473 S HA 0.901 5.369 4.470 -0.002 0.000 0.299 473 S C -1.181 173.573 174.600 0.257 0.000 1.116 473 S CA -0.817 57.408 58.200 0.041 0.000 0.912 473 S CB 1.978 65.168 63.200 -0.015 0.000 1.130 473 S HN 0.710 nan 8.310 nan 0.000 0.501 474 V N 0.956 120.947 119.914 0.129 0.000 3.048 474 V HA 0.470 4.588 4.120 -0.002 0.000 0.303 474 V C -1.489 174.636 176.094 0.052 0.000 1.214 474 V CA -0.856 61.505 62.300 0.102 0.000 0.984 474 V CB 2.195 34.048 31.823 0.049 0.000 1.054 474 V HN 1.043 nan 8.190 nan 0.000 0.430 475 N N 2.452 121.174 118.700 0.038 0.000 2.354 475 N HA 0.329 5.067 4.740 -0.002 0.000 0.246 475 N C 0.332 175.863 175.510 0.035 0.000 1.285 475 N CA 0.568 53.635 53.050 0.029 0.000 0.925 475 N CB 1.033 39.531 38.487 0.018 0.000 1.174 475 N HN 1.007 nan 8.380 nan 0.000 0.478 476 G N -1.501 107.320 108.800 0.035 0.000 2.432 476 G HA2 0.357 4.315 3.960 -0.002 0.000 0.239 476 G HA3 0.357 4.315 3.960 -0.002 0.000 0.239 476 G C 0.786 175.735 174.900 0.081 0.000 1.291 476 G CA 0.129 45.259 45.100 0.050 0.000 0.863 476 G HN 0.780 nan 8.290 nan 0.000 0.560 477 G N -0.443 108.446 108.800 0.148 0.000 2.338 477 G HA2 0.042 4.001 3.960 -0.002 0.000 0.296 477 G HA3 0.042 4.001 3.960 -0.002 0.000 0.296 477 G C 0.323 175.391 174.900 0.280 0.000 1.040 477 G CA 0.980 46.263 45.100 0.305 0.000 1.004 477 G HN 1.494 nan 8.290 nan 0.000 0.509 478 S N -2.320 113.467 115.700 0.144 0.000 2.643 478 S HA 0.771 5.240 4.470 -0.002 0.000 0.270 478 S C -0.898 173.681 174.600 -0.035 0.000 1.166 478 S CA 0.163 58.390 58.200 0.045 0.000 0.815 478 S CB 2.292 65.508 63.200 0.027 0.000 1.139 478 S HN 1.612 nan 8.310 nan 0.000 0.472 479 V N 1.574 121.436 119.914 -0.087 0.000 2.789 479 V HA 0.877 4.996 4.120 -0.002 0.000 0.311 479 V C -0.893 175.096 176.094 -0.175 0.000 1.073 479 V CA -0.091 62.125 62.300 -0.141 0.000 0.921 479 V CB 2.042 33.764 31.823 -0.168 0.000 1.009 479 V HN 0.878 nan 8.190 nan 0.000 0.426 480 S N 6.094 121.669 115.700 -0.209 0.000 2.526 480 S HA 0.723 5.191 4.470 -0.002 0.000 0.293 480 S C -0.831 173.520 174.600 -0.416 0.000 1.092 480 S CA -0.454 57.530 58.200 -0.359 0.000 0.980 480 S CB 1.511 64.513 63.200 -0.331 0.000 1.048 480 S HN 0.625 nan 8.310 nan 0.000 0.483 481 I N 2.436 122.678 120.570 -0.547 0.000 2.448 481 I HA 0.336 4.505 4.170 -0.002 0.000 0.281 481 I C -1.408 174.406 176.117 -0.505 0.000 1.027 481 I CA -0.415 60.630 61.300 -0.426 0.000 1.111 481 I CB 1.098 38.910 38.000 -0.314 0.000 1.236 481 I HN 0.562 nan 8.210 nan 0.000 0.452 482 W N 7.037 128.186 121.300 -0.252 0.000 2.338 482 W HA 0.591 5.250 4.660 -0.002 0.000 0.307 482 W C -0.066 176.306 176.519 -0.246 0.000 1.167 482 W CA -0.626 56.658 57.345 -0.101 0.000 1.208 482 W CB 1.412 30.979 29.460 0.178 0.000 1.228 482 W HN 0.226 nan 8.180 nan 0.000 0.499 483 V N 0.386 120.105 119.914 -0.325 0.000 3.078 483 V HA 0.518 4.636 4.120 -0.002 0.000 0.311 483 V C -0.251 175.235 176.094 -1.014 0.000 1.138 483 V CA -2.177 59.493 62.300 -1.049 0.000 1.007 483 V CB 1.677 32.645 31.823 -1.426 0.000 1.045 483 V HN 0.477 nan 8.190 nan 0.000 0.432 484 K N 1.695 121.256 120.400 -1.398 0.000 2.491 484 K HA 0.370 4.688 4.320 -0.002 0.000 0.279 484 K C 0.542 177.036 176.600 -0.176 0.000 1.026 484 K CA 0.750 56.625 56.287 -0.686 0.000 1.070 484 K CB 0.427 32.761 32.500 -0.277 0.000 0.887 484 K HN 1.139 nan 8.250 nan 0.000 0.481 485 R N 0.000 120.476 120.500 -0.041 0.000 2.786 485 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 485 R CA 0.000 55.978 56.100 -0.204 0.000 0.921 485 R CB 0.000 30.137 30.300 -0.272 0.000 0.687 485 R HN 0.000 nan 8.270 nan 0.000 0.535