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 3jtl_1_D DATA FIRST_RESID 7 DATA SEQUENCE AYDRAITVFS PDGRLFQVEY AREAVKKGST ALGMKFANGV LLISDKKVRS DATA SEQUENCE RLIEQNSIEK IQLIDDYVAA VTSGLVADAR VLVDFARISA QQEKVTYGSL DATA SEQUENCE VNIENLVKRV ADQMQQYTQY GGVRPYGVSL IFAGIDQIGP RLFDCDPAGT DATA SEQUENCE INEYKATAIG SGKDAVVSFL EREYKENLPE KEAVTLGIKA LKSSLEEGEE DATA SEQUENCE LKAPEIASIT VGNKYRIYDQ EEVKKFL 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.364 177.584 -0.366 0.000 1.274 7 A CA 0.000 51.876 52.037 -0.269 0.000 0.836 7 A CB 0.000 18.937 19.000 -0.105 0.000 0.831 8 Y N 1.012 121.283 120.300 -0.048 0.000 2.756 8 Y HA 0.234 4.784 4.550 0.000 0.000 0.300 8 Y C 0.821 176.732 175.900 0.019 0.000 1.113 8 Y CA 0.164 58.270 58.100 0.011 0.000 1.291 8 Y CB 0.679 39.185 38.460 0.077 0.000 1.175 8 Y HN 0.655 nan 8.280 nan 0.000 0.534 9 D N -1.611 118.823 120.400 0.057 0.000 2.571 9 D HA 0.150 4.790 4.640 0.000 0.000 0.239 9 D C 1.210 177.553 176.300 0.072 0.000 1.267 9 D CA -0.050 53.977 54.000 0.044 0.000 0.823 9 D CB 0.263 41.033 40.800 -0.049 0.000 1.056 9 D HN 0.028 nan 8.370 nan 0.000 0.494 10 R N 0.325 120.851 120.500 0.044 0.000 2.365 10 R HA 0.530 4.871 4.340 0.000 0.000 0.223 10 R C -0.103 176.213 176.300 0.027 0.000 0.899 10 R CA 0.176 56.299 56.100 0.039 0.000 1.059 10 R CB 0.916 31.220 30.300 0.006 0.000 1.086 10 R HN 0.235 nan 8.270 nan 0.000 0.522 11 A N -0.285 122.546 122.820 0.018 0.000 2.459 11 A HA 0.354 4.674 4.320 0.000 0.000 0.296 11 A C 0.163 177.731 177.584 -0.027 0.000 1.039 11 A CA -0.625 51.410 52.037 -0.002 0.000 0.698 11 A CB 0.796 19.793 19.000 -0.005 0.000 1.261 11 A HN 0.085 nan 8.150 nan 0.000 0.405 12 I N 2.371 122.917 120.570 -0.040 0.000 2.567 12 I HA -0.133 4.037 4.170 0.000 0.000 0.257 12 I C 2.128 178.162 176.117 -0.137 0.000 1.184 12 I CA 2.667 63.922 61.300 -0.076 0.000 1.451 12 I CB 0.080 38.050 38.000 -0.051 0.000 1.089 12 I HN 0.718 nan 8.210 nan 0.000 0.441 13 T N -2.911 111.574 114.554 -0.115 0.000 3.144 13 T HA 0.242 4.592 4.350 0.000 0.000 0.249 13 T C 0.420 175.032 174.700 -0.147 0.000 1.089 13 T CA -0.174 61.839 62.100 -0.147 0.000 0.989 13 T CB -0.616 68.198 68.868 -0.090 0.000 0.992 13 T HN -0.054 nan 8.240 nan 0.000 0.540 14 V N 2.359 122.194 119.914 -0.132 0.000 2.334 14 V HA 0.445 4.565 4.120 0.000 0.000 0.281 14 V C -0.562 175.492 176.094 -0.067 0.000 1.016 14 V CA -1.236 61.050 62.300 -0.023 0.000 0.832 14 V CB 0.440 32.308 31.823 0.074 0.000 0.999 14 V HN 0.349 nan 8.190 nan 0.000 0.439 15 F N 3.466 123.439 119.950 0.038 0.000 2.484 15 F HA 0.287 4.814 4.527 0.000 0.000 0.360 15 F C 1.377 177.174 175.800 -0.005 0.000 1.101 15 F CA 0.332 58.333 58.000 0.001 0.000 1.251 15 F CB 1.097 40.075 39.000 -0.037 0.000 1.132 15 F HN 0.620 nan 8.300 nan 0.000 0.570 16 S N 3.775 119.574 115.700 0.167 0.000 2.596 16 S HA 0.191 4.661 4.470 0.000 0.000 0.260 16 S C -1.827 172.660 174.600 -0.189 0.000 1.336 16 S CA -0.999 57.143 58.200 -0.097 0.000 0.993 16 S CB 0.813 64.125 63.200 0.186 0.000 0.923 16 S HN 0.409 nan 8.310 nan 0.000 0.567 17 P HA 0.021 nan 4.420 nan 0.000 0.222 17 P C 0.278 177.513 177.300 -0.109 0.000 1.147 17 P CA 0.967 63.931 63.100 -0.227 0.000 0.790 17 P CB -0.055 31.498 31.700 -0.245 0.000 0.780 18 D N -1.660 118.702 120.400 -0.063 0.000 2.340 18 D HA 0.154 4.795 4.640 0.000 0.000 0.220 18 D C 1.191 177.466 176.300 -0.041 0.000 1.039 18 D CA 0.646 54.624 54.000 -0.035 0.000 0.866 18 D CB -0.367 40.433 40.800 0.000 0.000 0.913 18 D HN 0.073 nan 8.370 nan 0.000 0.523 19 G N 1.461 110.249 108.800 -0.020 0.000 2.255 19 G HA2 -0.281 3.679 3.960 0.000 0.000 0.239 19 G HA3 -0.281 3.679 3.960 0.000 0.000 0.239 19 G C -0.048 174.937 174.900 0.142 0.000 1.083 19 G CA -0.500 44.610 45.100 0.016 0.000 0.826 19 G HN 0.250 nan 8.290 nan 0.000 0.493 20 R N -0.860 119.693 120.500 0.089 0.000 2.637 20 R HA 0.647 4.987 4.340 0.000 0.000 0.291 20 R C 0.027 176.196 176.300 -0.219 0.000 0.963 20 R CA -0.918 55.075 56.100 -0.178 0.000 0.901 20 R CB 1.522 31.474 30.300 -0.580 0.000 1.160 20 R HN 0.180 nan 8.270 nan 0.000 0.457 21 L N 3.878 124.911 121.223 -0.316 0.000 2.287 21 L HA 0.283 4.623 4.340 0.000 0.000 0.280 21 L C 0.354 177.029 176.870 -0.325 0.000 1.055 21 L CA -0.246 54.410 54.840 -0.308 0.000 0.863 21 L CB 0.403 42.270 42.059 -0.319 0.000 1.245 21 L HN 0.677 nan 8.230 nan 0.000 0.432 22 F N 0.646 120.447 119.950 -0.249 0.000 2.259 22 F HA -0.144 4.383 4.527 0.000 0.000 0.298 22 F C 2.426 177.824 175.800 -0.670 0.000 1.088 22 F CA 0.910 58.635 58.000 -0.459 0.000 1.358 22 F CB 0.062 38.776 39.000 -0.476 0.000 1.040 22 F HN 0.507 nan 8.300 nan 0.000 0.505 23 Q N 0.206 119.868 119.800 -0.230 0.000 2.170 23 Q HA -0.111 4.229 4.340 0.000 0.000 0.203 23 Q C 2.144 178.102 176.000 -0.070 0.000 0.976 23 Q CA 1.239 56.960 55.803 -0.138 0.000 0.858 23 Q CB -0.395 28.322 28.738 -0.035 0.000 0.907 23 Q HN 0.266 nan 8.270 nan 0.000 0.433 24 V N 0.267 120.119 119.914 -0.103 0.000 2.379 24 V HA -0.200 3.920 4.120 0.000 0.000 0.245 24 V C 1.886 177.965 176.094 -0.025 0.000 1.044 24 V CA 1.916 64.186 62.300 -0.050 0.000 1.036 24 V CB -0.408 31.370 31.823 -0.075 0.000 0.664 24 V HN 0.399 nan 8.190 nan 0.000 0.453 25 E N -0.873 119.275 120.200 -0.087 0.000 2.110 25 E HA -0.197 4.153 4.350 0.000 0.000 0.193 25 E C 2.116 178.824 176.600 0.181 0.000 0.988 25 E CA 1.500 57.897 56.400 -0.005 0.000 0.804 25 E CB -0.198 29.453 29.700 -0.081 0.000 0.745 25 E HN 0.740 nan 8.360 nan 0.000 0.458 26 Y N 0.223 120.574 120.300 0.084 0.000 2.263 26 Y HA -0.132 4.418 4.550 0.000 0.000 0.292 26 Y C 2.603 178.534 175.900 0.051 0.000 1.130 26 Y CA -0.031 58.114 58.100 0.075 0.000 1.179 26 Y CB -0.085 38.424 38.460 0.082 0.000 0.998 26 Y HN 0.089 nan 8.280 nan 0.000 0.532 27 A N 1.049 123.990 122.820 0.202 0.000 1.948 27 A HA -0.265 4.055 4.320 0.000 0.000 0.220 27 A C 2.110 179.756 177.584 0.103 0.000 1.177 27 A CA 1.835 53.947 52.037 0.125 0.000 0.636 27 A CB -0.653 18.402 19.000 0.092 0.000 0.815 27 A HN 0.428 nan 8.150 nan 0.000 0.449 28 R N -0.551 120.010 120.500 0.101 0.000 2.120 28 R HA -0.089 4.251 4.340 0.000 0.000 0.234 28 R C 1.855 178.202 176.300 0.078 0.000 1.123 28 R CA 1.181 57.329 56.100 0.080 0.000 0.975 28 R CB -0.208 30.134 30.300 0.070 0.000 0.866 28 R HN 0.520 nan 8.270 nan 0.000 0.446 29 E N 0.555 120.816 120.200 0.101 0.000 2.204 29 E HA -0.125 4.225 4.350 0.000 0.000 0.194 29 E C 1.901 178.530 176.600 0.048 0.000 0.989 29 E CA 1.022 57.466 56.400 0.074 0.000 0.824 29 E CB -0.036 29.709 29.700 0.075 0.000 0.756 29 E HN 0.349 nan 8.360 nan 0.000 0.477 30 A N 0.911 123.764 122.820 0.054 0.000 1.972 30 A HA -0.115 4.205 4.320 0.000 0.000 0.219 30 A C 2.514 180.116 177.584 0.029 0.000 1.169 30 A CA 1.015 53.075 52.037 0.038 0.000 0.635 30 A CB -0.424 18.603 19.000 0.045 0.000 0.810 30 A HN 0.129 nan 8.150 nan 0.000 0.446 31 V N -0.004 119.930 119.914 0.034 0.000 2.515 31 V HA -0.217 3.903 4.120 0.000 0.000 0.250 31 V C 2.230 178.330 176.094 0.011 0.000 1.058 31 V CA 2.125 64.438 62.300 0.021 0.000 1.064 31 V CB -0.589 31.249 31.823 0.025 0.000 0.675 31 V HN 0.542 nan 8.190 nan 0.000 0.461 32 K N 0.032 120.441 120.400 0.015 0.000 2.365 32 K HA -0.060 4.260 4.320 0.000 0.000 0.199 32 K C 1.892 178.493 176.600 0.002 0.000 1.045 32 K CA 0.683 56.975 56.287 0.008 0.000 0.962 32 K CB -0.062 32.447 32.500 0.015 0.000 0.759 32 K HN 0.448 nan 8.250 nan 0.000 0.469 33 K N 0.559 120.960 120.400 0.003 0.000 2.418 33 K HA 0.025 4.345 4.320 0.000 0.000 0.195 33 K C 1.043 177.639 176.600 -0.006 0.000 1.035 33 K CA 0.141 56.427 56.287 -0.002 0.000 1.003 33 K CB 0.355 32.855 32.500 0.000 0.000 0.793 33 K HN 0.087 nan 8.250 nan 0.000 0.494 34 G N 1.566 110.361 108.800 -0.008 0.000 2.539 34 G HA2 0.112 4.072 3.960 0.000 0.000 0.258 34 G HA3 0.112 4.072 3.960 0.000 0.000 0.258 34 G C -0.063 174.825 174.900 -0.021 0.000 1.202 34 G CA -0.513 44.577 45.100 -0.016 0.000 0.851 34 G HN 0.182 nan 8.290 nan 0.000 0.556 35 S N -0.079 115.605 115.700 -0.026 0.000 2.593 35 S HA 0.344 4.814 4.470 0.000 0.000 0.269 35 S C 0.583 175.159 174.600 -0.040 0.000 1.334 35 S CA -0.305 57.876 58.200 -0.031 0.000 1.015 35 S CB 0.715 63.895 63.200 -0.032 0.000 0.912 35 S HN 0.619 nan 8.310 nan 0.000 0.541 36 T N 2.192 116.719 114.554 -0.044 0.000 2.926 36 T HA 0.574 4.924 4.350 0.000 0.000 0.307 36 T C 0.167 174.829 174.700 -0.063 0.000 1.059 36 T CA 0.174 62.242 62.100 -0.053 0.000 1.122 36 T CB 0.629 69.463 68.868 -0.056 0.000 0.972 36 T HN 1.156 nan 8.240 nan 0.000 0.545 37 A N 1.947 124.724 122.820 -0.072 0.000 2.572 37 A HA 0.788 5.108 4.320 0.000 0.000 0.295 37 A C -1.331 176.201 177.584 -0.088 0.000 1.072 37 A CA -1.008 50.981 52.037 -0.081 0.000 0.691 37 A CB 1.205 20.155 19.000 -0.083 0.000 1.291 37 A HN 0.865 nan 8.150 nan 0.000 0.404 38 L N -1.099 120.071 121.223 -0.088 0.000 2.415 38 L HA 1.069 5.409 4.340 0.000 0.000 0.256 38 L C -0.108 176.720 176.870 -0.070 0.000 1.010 38 L CA -0.349 54.438 54.840 -0.089 0.000 0.826 38 L CB 1.760 43.769 42.059 -0.083 0.000 1.405 38 L HN 1.197 nan 8.230 nan 0.000 0.410 39 G N 1.302 110.063 108.800 -0.065 0.000 2.612 39 G HA2 0.774 4.735 3.960 0.000 0.000 0.298 39 G HA3 0.774 4.735 3.960 0.000 0.000 0.298 39 G C -1.257 173.636 174.900 -0.013 0.000 1.336 39 G CA -0.710 44.377 45.100 -0.021 0.000 0.953 39 G HN 1.082 nan 8.290 nan 0.000 0.482 40 M N -0.059 119.575 119.600 0.056 0.000 2.470 40 M HA 0.629 5.109 4.480 0.000 0.000 0.285 40 M C -1.351 175.058 176.300 0.182 0.000 1.213 40 M CA -1.001 54.350 55.300 0.086 0.000 0.901 40 M CB 2.429 35.122 32.600 0.155 0.000 1.718 40 M HN 0.241 nan 8.290 nan 0.000 0.469 41 K N 2.077 122.570 120.400 0.155 0.000 2.218 41 K HA 0.644 4.964 4.320 0.000 0.000 0.276 41 K C -1.100 175.676 176.600 0.293 0.000 1.022 41 K CA -0.077 56.279 56.287 0.115 0.000 0.946 41 K CB 0.801 33.341 32.500 0.067 0.000 1.000 41 K HN 0.584 nan 8.250 nan 0.000 0.468 42 F N -0.710 119.306 119.950 0.110 0.000 3.012 42 F HA 0.640 5.167 4.527 0.000 0.000 0.346 42 F C -0.794 175.033 175.800 0.045 0.000 1.239 42 F CA -1.635 56.412 58.000 0.080 0.000 1.028 42 F CB 0.154 39.194 39.000 0.066 0.000 1.497 42 F HN 0.355 nan 8.300 nan 0.000 0.521 43 A N 1.161 124.210 122.820 0.382 0.000 2.496 43 A HA 0.224 4.544 4.320 0.000 0.000 0.278 43 A C 0.192 177.813 177.584 0.061 0.000 1.137 43 A CA 0.506 52.656 52.037 0.188 0.000 0.805 43 A CB -2.071 17.054 19.000 0.208 0.000 1.077 43 A HN 0.902 nan 8.150 nan 0.000 0.513 44 N N 0.326 118.981 118.700 -0.075 0.000 2.721 44 N HA -0.173 4.567 4.740 0.000 0.000 0.249 44 N C 0.252 175.586 175.510 -0.293 0.000 1.072 44 N CA 1.209 54.185 53.050 -0.124 0.000 0.710 44 N CB -0.764 37.708 38.487 -0.025 0.000 0.993 44 N HN 1.295 nan 8.380 nan 0.000 0.547 45 G N -1.864 106.532 108.800 -0.673 0.000 2.495 45 G HA2 0.625 4.585 3.960 0.000 0.000 0.294 45 G HA3 0.625 4.585 3.960 0.000 0.000 0.294 45 G C -1.829 172.370 174.900 -1.169 0.000 1.397 45 G CA -0.072 44.390 45.100 -1.063 0.000 0.790 45 G HN 0.402 nan 8.290 nan 0.000 0.486 46 V N -0.278 119.204 119.914 -0.719 0.000 3.012 46 V HA 0.839 4.959 4.120 0.000 0.000 0.307 46 V C -1.572 174.577 176.094 0.092 0.000 1.166 46 V CA -0.576 61.586 62.300 -0.230 0.000 0.974 46 V CB 1.938 33.705 31.823 -0.093 0.000 1.040 46 V HN 1.619 nan 8.190 nan 0.000 0.428 47 L N 4.251 125.612 121.223 0.229 0.000 2.376 47 L HA 0.856 5.196 4.340 0.000 0.000 0.258 47 L C -1.561 175.372 176.870 0.105 0.000 1.013 47 L CA -0.735 54.228 54.840 0.205 0.000 0.822 47 L CB 1.931 44.110 42.059 0.200 0.000 1.388 47 L HN 0.568 nan 8.230 nan 0.000 0.413 48 L N 2.032 123.285 121.223 0.050 0.000 2.381 48 L HA 0.716 5.056 4.340 0.000 0.000 0.268 48 L C -0.864 175.951 176.870 -0.092 0.000 0.997 48 L CA -0.530 54.303 54.840 -0.012 0.000 0.818 48 L CB 2.241 44.297 42.059 -0.004 0.000 1.310 48 L HN 0.599 nan 8.230 nan 0.000 0.416 49 I N 1.274 121.783 120.570 -0.102 0.000 2.686 49 I HA 0.492 4.662 4.170 0.000 0.000 0.295 49 I C -0.688 175.366 176.117 -0.105 0.000 1.114 49 I CA -0.414 60.807 61.300 -0.131 0.000 1.038 49 I CB 2.372 40.287 38.000 -0.142 0.000 1.238 49 I HN 0.540 nan 8.210 nan 0.000 0.420 50 S N 3.294 118.933 115.700 -0.100 0.000 2.546 50 S HA 0.353 4.824 4.470 0.000 0.000 0.272 50 S C -1.399 173.158 174.600 -0.071 0.000 1.140 50 S CA -0.677 57.474 58.200 -0.083 0.000 0.920 50 S CB 1.855 65.007 63.200 -0.080 0.000 1.083 50 S HN 0.629 nan 8.310 nan 0.000 0.476 51 D N 2.286 122.648 120.400 -0.063 0.000 2.345 51 D HA 0.275 4.915 4.640 0.000 0.000 0.247 51 D C -0.535 175.740 176.300 -0.042 0.000 1.108 51 D CA 0.295 54.264 54.000 -0.052 0.000 0.894 51 D CB 0.712 41.483 40.800 -0.049 0.000 1.203 51 D HN 0.465 nan 8.370 nan 0.000 0.430 52 K N 3.086 123.465 120.400 -0.034 0.000 2.419 52 K HA 0.196 4.517 4.320 0.000 0.000 0.244 52 K C -0.340 176.248 176.600 -0.021 0.000 1.045 52 K CA -0.526 55.745 56.287 -0.026 0.000 1.004 52 K CB 0.963 33.450 32.500 -0.021 0.000 1.376 52 K HN 0.203 nan 8.250 nan 0.000 0.460 53 K N 2.614 123.002 120.400 -0.021 0.000 2.166 53 K HA 0.087 4.407 4.320 0.000 0.000 0.273 53 K C -0.129 176.464 176.600 -0.013 0.000 1.095 53 K CA -0.180 56.097 56.287 -0.016 0.000 0.985 53 K CB 0.444 32.934 32.500 -0.016 0.000 1.172 53 K HN 0.217 nan 8.250 nan 0.000 0.401 54 V N 4.125 124.033 119.914 -0.010 0.000 2.585 54 V HA -0.006 4.114 4.120 0.000 0.000 0.296 54 V C 1.287 177.377 176.094 -0.007 0.000 1.035 54 V CA 0.343 62.639 62.300 -0.008 0.000 1.084 54 V CB 0.840 32.659 31.823 -0.005 0.000 0.953 54 V HN 0.744 nan 8.190 nan 0.000 0.483 55 R N 2.480 122.976 120.500 -0.006 0.000 2.307 55 R HA 0.373 4.713 4.340 0.000 0.000 0.200 55 R C 0.370 176.667 176.300 -0.004 0.000 0.893 55 R CA 0.388 56.484 56.100 -0.006 0.000 1.042 55 R CB 0.780 31.076 30.300 -0.006 0.000 1.059 55 R HN 0.638 nan 8.270 nan 0.000 0.530 56 S N -0.463 115.235 115.700 -0.004 0.000 2.714 56 S HA 0.111 4.581 4.470 0.000 0.000 0.284 56 S C -0.238 174.361 174.600 -0.002 0.000 1.019 56 S CA -0.891 57.308 58.200 -0.003 0.000 0.856 56 S CB 0.814 64.012 63.200 -0.003 0.000 1.075 56 S HN 0.220 nan 8.310 nan 0.000 0.455 57 R N 2.285 122.784 120.500 -0.002 0.000 2.115 57 R HA 0.101 4.441 4.340 0.000 0.000 0.230 57 R C 1.635 177.934 176.300 -0.001 0.000 1.111 57 R CA 1.420 57.520 56.100 -0.001 0.000 0.976 57 R CB -0.509 29.791 30.300 -0.000 0.000 0.870 57 R HN 0.603 nan 8.270 nan 0.000 0.445 58 L N 1.230 122.452 121.223 -0.001 0.000 2.552 58 L HA 0.117 4.457 4.340 0.000 0.000 0.227 58 L C 0.902 177.771 176.870 -0.002 0.000 1.146 58 L CA 0.233 55.072 54.840 -0.001 0.000 0.858 58 L CB -0.162 41.896 42.059 -0.001 0.000 0.969 58 L HN 0.104 nan 8.230 nan 0.000 0.451 59 I N 0.278 120.847 120.570 -0.002 0.000 2.428 59 I HA 0.080 4.250 4.170 0.000 0.000 0.289 59 I C 0.512 176.628 176.117 -0.003 0.000 1.019 59 I CA -0.510 60.788 61.300 -0.003 0.000 1.351 59 I CB 1.025 39.022 38.000 -0.004 0.000 1.412 59 I HN 0.016 nan 8.210 nan 0.000 0.513 60 E N 6.059 126.258 120.200 -0.003 0.000 2.366 60 E HA -0.054 4.296 4.350 0.000 0.000 0.266 60 E C 0.729 177.328 176.600 -0.003 0.000 1.015 60 E CA -0.007 56.392 56.400 -0.002 0.000 0.906 60 E CB 1.108 30.807 29.700 -0.002 0.000 0.979 60 E HN 0.608 nan 8.360 nan 0.000 0.443 61 Q N 3.905 123.704 119.800 -0.002 0.000 2.083 61 Q HA -0.156 4.184 4.340 0.000 0.000 0.198 61 Q C 0.767 176.764 176.000 -0.004 0.000 0.969 61 Q CA 1.301 57.103 55.803 -0.003 0.000 0.838 61 Q CB -0.046 28.692 28.738 0.000 0.000 0.900 61 Q HN 0.358 nan 8.270 nan 0.000 0.436 62 N N 1.546 120.244 118.700 -0.002 0.000 2.521 62 N HA -0.051 4.689 4.740 0.000 0.000 0.188 62 N C 0.678 176.183 175.510 -0.007 0.000 1.146 62 N CA 0.704 53.752 53.050 -0.004 0.000 0.893 62 N CB 0.028 38.515 38.487 -0.000 0.000 0.975 62 N HN 0.350 nan 8.380 nan 0.000 0.451 63 S N 0.548 116.244 115.700 -0.007 0.000 2.632 63 S HA 0.302 4.772 4.470 0.000 0.000 0.267 63 S C 0.398 174.990 174.600 -0.013 0.000 1.193 63 S CA -0.753 57.441 58.200 -0.009 0.000 1.003 63 S CB 0.302 63.498 63.200 -0.007 0.000 1.073 63 S HN 0.001 nan 8.310 nan 0.000 0.553 64 I N 2.494 123.056 120.570 -0.014 0.000 3.269 64 I HA -0.048 4.122 4.170 0.000 0.000 0.290 64 I C 1.042 177.145 176.117 -0.022 0.000 1.217 64 I CA 0.806 62.095 61.300 -0.018 0.000 1.384 64 I CB -1.107 36.883 38.000 -0.016 0.000 1.476 64 I HN 0.580 nan 8.210 nan 0.000 0.566 65 E N 6.634 126.818 120.200 -0.027 0.000 2.232 65 E HA 0.408 4.758 4.350 0.000 0.000 0.265 65 E C -0.132 176.441 176.600 -0.046 0.000 1.001 65 E CA -0.905 55.475 56.400 -0.034 0.000 0.870 65 E CB 1.388 31.070 29.700 -0.031 0.000 1.175 65 E HN 0.408 nan 8.360 nan 0.000 0.407 66 K N 0.510 120.876 120.400 -0.056 0.000 2.354 66 K HA 0.292 4.612 4.320 0.000 0.000 0.194 66 K C 0.422 176.967 176.600 -0.092 0.000 1.038 66 K CA 0.033 56.278 56.287 -0.069 0.000 1.052 66 K CB 0.304 32.763 32.500 -0.068 0.000 0.861 66 K HN 0.486 nan 8.250 nan 0.000 0.535 67 I N 2.926 123.440 120.570 -0.095 0.000 2.352 67 I HA 0.074 4.244 4.170 0.000 0.000 0.290 67 I C -0.201 175.838 176.117 -0.130 0.000 1.036 67 I CA -0.230 60.996 61.300 -0.124 0.000 1.336 67 I CB 0.888 38.816 38.000 -0.120 0.000 1.407 67 I HN -0.042 nan 8.210 nan 0.000 0.497 68 Q N 6.947 126.653 119.800 -0.156 0.000 2.321 68 Q HA 0.504 4.844 4.340 0.000 0.000 0.270 68 Q C -0.713 175.181 176.000 -0.177 0.000 1.032 68 Q CA -0.833 54.887 55.803 -0.138 0.000 0.784 68 Q CB 3.042 31.714 28.738 -0.109 0.000 1.264 68 Q HN 0.592 nan 8.270 nan 0.000 0.448 69 L N 3.156 124.275 121.223 -0.174 0.000 2.455 69 L HA 0.076 4.416 4.340 0.000 0.000 0.272 69 L C 1.273 178.086 176.870 -0.094 0.000 1.174 69 L CA -0.199 54.527 54.840 -0.190 0.000 0.869 69 L CB 0.317 42.280 42.059 -0.159 0.000 1.130 69 L HN 0.555 nan 8.230 nan 0.000 0.474 70 I N 0.821 121.360 120.570 -0.051 0.000 2.628 70 I HA 0.023 4.193 4.170 0.000 0.000 0.255 70 I C 0.762 176.893 176.117 0.024 0.000 1.119 70 I CA 1.006 62.319 61.300 0.022 0.000 1.448 70 I CB -0.799 37.269 38.000 0.114 0.000 1.133 70 I HN 0.726 nan 8.210 nan 0.000 0.438 71 D N -1.145 119.275 120.400 0.034 0.000 2.867 71 D HA 0.079 4.720 4.640 0.000 0.000 0.308 71 D C 0.285 176.579 176.300 -0.010 0.000 1.202 71 D CA -0.378 53.639 54.000 0.028 0.000 1.035 71 D CB 0.420 41.270 40.800 0.084 0.000 1.427 71 D HN -0.297 nan 8.370 nan 0.000 0.570 72 D N -1.484 118.859 120.400 -0.094 0.000 2.264 72 D HA -0.043 4.597 4.640 0.000 0.000 0.208 72 D C 0.466 176.596 176.300 -0.282 0.000 0.966 72 D CA 1.155 54.983 54.000 -0.286 0.000 0.864 72 D CB -0.064 40.403 40.800 -0.555 0.000 0.933 72 D HN 0.388 nan 8.370 nan 0.000 0.499 73 Y N -0.853 119.571 120.300 0.206 0.000 2.531 73 Y HA 0.333 4.883 4.550 0.000 0.000 0.249 73 Y C -0.028 176.085 175.900 0.354 0.000 1.168 73 Y CA -0.376 57.873 58.100 0.247 0.000 1.226 73 Y CB 1.124 39.656 38.460 0.119 0.000 1.177 73 Y HN -0.333 nan 8.280 nan 0.000 0.527 74 V N 0.451 120.617 119.914 0.420 0.000 2.777 74 V HA 0.828 4.948 4.120 0.000 0.000 0.306 74 V C -0.562 175.566 176.094 0.056 0.000 1.112 74 V CA -1.079 61.420 62.300 0.331 0.000 0.917 74 V CB 1.495 33.472 31.823 0.258 0.000 1.018 74 V HN 0.130 nan 8.190 nan 0.000 0.426 75 A N 3.337 126.135 122.820 -0.036 0.000 2.485 75 A HA 1.092 5.412 4.320 0.000 0.000 0.292 75 A C -0.600 176.888 177.584 -0.159 0.000 1.147 75 A CA -0.251 51.611 52.037 -0.291 0.000 0.750 75 A CB 2.162 20.716 19.000 -0.743 0.000 1.331 75 A HN 1.858 nan 8.150 nan 0.000 0.419 76 A N -0.179 122.486 122.820 -0.258 0.000 2.520 76 A HA 0.698 5.018 4.320 0.000 0.000 0.298 76 A C -0.817 176.594 177.584 -0.290 0.000 1.051 76 A CA -0.245 51.554 52.037 -0.397 0.000 0.690 76 A CB 1.155 19.760 19.000 -0.658 0.000 1.281 76 A HN 1.955 nan 8.150 nan 0.000 0.402 77 V N 0.019 119.774 119.914 -0.265 0.000 2.815 77 V HA 0.938 5.058 4.120 0.000 0.000 0.314 77 V C 0.245 176.224 176.094 -0.191 0.000 1.064 77 V CA -0.184 62.004 62.300 -0.187 0.000 0.952 77 V CB 1.322 33.064 31.823 -0.135 0.000 1.020 77 V HN 1.294 nan 8.190 nan 0.000 0.439 78 T N -0.801 113.670 114.554 -0.139 0.000 2.916 78 T HA 0.822 5.172 4.350 0.000 0.000 0.292 78 T C -0.398 174.258 174.700 -0.073 0.000 1.064 78 T CA -0.579 61.455 62.100 -0.110 0.000 1.011 78 T CB 1.830 70.639 68.868 -0.097 0.000 1.152 78 T HN 1.295 nan 8.240 nan 0.000 0.510 79 S N -0.330 115.340 115.700 -0.051 0.000 2.562 79 S HA 0.760 5.230 4.470 0.000 0.000 0.274 79 S C -0.125 174.466 174.600 -0.014 0.000 1.160 79 S CA 0.530 58.710 58.200 -0.034 0.000 0.933 79 S CB 0.741 63.920 63.200 -0.036 0.000 1.100 79 S HN 2.176 nan 8.310 nan 0.000 0.468 80 G N 2.857 111.654 108.800 -0.006 0.000 2.247 80 G HA2 0.079 4.039 3.960 0.000 0.000 0.229 80 G HA3 0.079 4.039 3.960 0.000 0.000 0.229 80 G C -1.531 173.375 174.900 0.011 0.000 1.345 80 G CA -0.655 44.450 45.100 0.009 0.000 1.100 80 G HN 1.003 nan 8.290 nan 0.000 0.473 81 L N 1.807 123.045 121.223 0.024 0.000 2.534 81 L HA 0.192 4.532 4.340 0.000 0.000 0.271 81 L C 2.337 179.219 176.870 0.021 0.000 1.178 81 L CA 0.119 54.973 54.840 0.023 0.000 0.907 81 L CB 1.042 43.121 42.059 0.033 0.000 1.164 81 L HN 0.763 nan 8.230 nan 0.000 0.482 82 V N 1.076 120.997 119.914 0.011 0.000 2.515 82 V HA -0.216 3.904 4.120 0.000 0.000 0.250 82 V C 2.228 178.331 176.094 0.014 0.000 1.058 82 V CA 1.609 63.913 62.300 0.006 0.000 1.064 82 V CB -0.938 30.885 31.823 -0.000 0.000 0.675 82 V HN 0.908 nan 8.190 nan 0.000 0.461 83 A N 0.978 123.811 122.820 0.022 0.000 1.898 83 A HA -0.185 4.135 4.320 0.000 0.000 0.216 83 A C 1.821 179.437 177.584 0.052 0.000 1.181 83 A CA 2.029 54.084 52.037 0.030 0.000 0.620 83 A CB -0.789 18.227 19.000 0.027 0.000 0.819 83 A HN 0.573 nan 8.150 nan 0.000 0.442 84 D N -0.033 120.408 120.400 0.069 0.000 2.183 84 D HA 0.110 4.751 4.640 0.000 0.000 0.203 84 D C 2.129 178.482 176.300 0.089 0.000 0.969 84 D CA 1.187 55.268 54.000 0.135 0.000 0.842 84 D CB -0.273 40.633 40.800 0.178 0.000 0.957 84 D HN 0.416 nan 8.370 nan 0.000 0.484 85 A N 0.789 123.631 122.820 0.038 0.000 1.877 85 A HA -0.207 4.113 4.320 0.000 0.000 0.216 85 A C 2.150 179.730 177.584 -0.006 0.000 1.186 85 A CA 1.530 53.565 52.037 -0.004 0.000 0.620 85 A CB -0.518 18.471 19.000 -0.018 0.000 0.822 85 A HN 0.095 nan 8.150 nan 0.000 0.443 86 R N -0.535 119.971 120.500 0.009 0.000 2.080 86 R HA -0.126 4.214 4.340 0.000 0.000 0.236 86 R C 1.985 178.302 176.300 0.028 0.000 1.137 86 R CA 1.912 58.020 56.100 0.012 0.000 0.943 86 R CB -0.498 29.813 30.300 0.017 0.000 0.846 86 R HN 0.305 nan 8.270 nan 0.000 0.431 87 V N 1.185 121.129 119.914 0.049 0.000 2.490 87 V HA -0.242 3.878 4.120 0.000 0.000 0.250 87 V C 2.248 178.368 176.094 0.043 0.000 1.061 87 V CA 1.578 63.921 62.300 0.071 0.000 1.064 87 V CB -0.296 31.601 31.823 0.122 0.000 0.670 87 V HN 0.359 nan 8.190 nan 0.000 0.461 88 L N -1.154 120.049 121.223 -0.033 0.000 2.095 88 L HA -0.072 4.268 4.340 0.000 0.000 0.204 88 L C 2.452 179.356 176.870 0.057 0.000 1.080 88 L CA 0.761 55.547 54.840 -0.090 0.000 0.759 88 L CB -0.446 41.483 42.059 -0.216 0.000 0.914 88 L HN 0.165 nan 8.230 nan 0.000 0.439 89 V N -0.008 119.922 119.914 0.027 0.000 2.287 89 V HA -0.339 3.781 4.120 0.000 0.000 0.248 89 V C 2.107 178.240 176.094 0.066 0.000 1.053 89 V CA 2.018 64.340 62.300 0.035 0.000 1.027 89 V CB -0.467 31.346 31.823 -0.018 0.000 0.646 89 V HN 0.477 nan 8.190 nan 0.000 0.447 90 D N -0.985 119.452 120.400 0.062 0.000 2.178 90 D HA -0.180 4.460 4.640 0.000 0.000 0.201 90 D C 1.933 178.280 176.300 0.080 0.000 0.980 90 D CA 1.365 55.400 54.000 0.058 0.000 0.842 90 D CB -0.076 40.755 40.800 0.051 0.000 0.948 90 D HN 0.514 nan 8.370 nan 0.000 0.472 91 F N 1.819 121.756 119.950 -0.021 0.000 2.146 91 F HA -0.088 4.439 4.527 0.000 0.000 0.298 91 F C 2.290 178.081 175.800 -0.015 0.000 1.096 91 F CA 1.323 59.306 58.000 -0.028 0.000 1.275 91 F CB -0.036 38.922 39.000 -0.069 0.000 1.008 91 F HN -0.117 nan 8.300 nan 0.000 0.480 92 A N 0.621 123.550 122.820 0.182 0.000 1.933 92 A HA -0.164 4.156 4.320 0.000 0.000 0.218 92 A C 2.312 179.895 177.584 -0.000 0.000 1.175 92 A CA 1.601 53.714 52.037 0.126 0.000 0.628 92 A CB -0.686 18.489 19.000 0.292 0.000 0.814 92 A HN 0.444 nan 8.150 nan 0.000 0.444 93 R N -0.882 119.619 120.500 0.002 0.000 2.075 93 R HA 0.000 4.340 4.340 0.000 0.000 0.232 93 R C 1.939 178.197 176.300 -0.070 0.000 1.126 93 R CA 1.509 57.598 56.100 -0.017 0.000 0.963 93 R CB -0.398 29.898 30.300 -0.007 0.000 0.858 93 R HN 0.554 nan 8.270 nan 0.000 0.435 94 I N -0.135 120.357 120.570 -0.131 0.000 2.315 94 I HA -0.244 3.926 4.170 0.000 0.000 0.248 94 I C 2.422 178.406 176.117 -0.222 0.000 1.117 94 I CA 1.024 62.222 61.300 -0.170 0.000 1.404 94 I CB -0.093 37.787 38.000 -0.199 0.000 1.071 94 I HN 0.097 nan 8.210 nan 0.000 0.419 95 S N -0.015 115.491 115.700 -0.323 0.000 2.406 95 S HA -0.061 4.409 4.470 0.000 0.000 0.228 95 S C 2.191 176.706 174.600 -0.141 0.000 1.020 95 S CA 1.120 59.138 58.200 -0.303 0.000 0.965 95 S CB -0.129 62.827 63.200 -0.407 0.000 0.798 95 S HN 0.472 nan 8.310 nan 0.000 0.488 96 A N 1.238 124.002 122.820 -0.093 0.000 1.858 96 A HA -0.108 4.212 4.320 0.000 0.000 0.216 96 A C 2.134 179.709 177.584 -0.016 0.000 1.190 96 A CA 1.414 53.433 52.037 -0.030 0.000 0.617 96 A CB -0.747 18.257 19.000 0.006 0.000 0.827 96 A HN 0.463 nan 8.150 nan 0.000 0.443 97 Q N -0.322 119.460 119.800 -0.030 0.000 2.181 97 Q HA -0.215 4.125 4.340 0.000 0.000 0.205 97 Q C 2.035 178.018 176.000 -0.030 0.000 0.980 97 Q CA 1.840 57.630 55.803 -0.021 0.000 0.862 97 Q CB -0.513 28.208 28.738 -0.029 0.000 0.905 97 Q HN 0.832 nan 8.270 nan 0.000 0.429 98 Q N 0.137 119.905 119.800 -0.055 0.000 2.119 98 Q HA -0.132 4.208 4.340 0.000 0.000 0.201 98 Q C 1.923 177.907 176.000 -0.026 0.000 0.972 98 Q CA 1.098 56.868 55.803 -0.056 0.000 0.847 98 Q CB 0.045 28.735 28.738 -0.080 0.000 0.903 98 Q HN 0.429 nan 8.270 nan 0.000 0.433 99 E N 0.345 120.554 120.200 0.016 0.000 2.150 99 E HA -0.167 4.183 4.350 0.000 0.000 0.193 99 E C 1.514 178.197 176.600 0.139 0.000 0.985 99 E CA 0.760 57.230 56.400 0.118 0.000 0.814 99 E CB 0.239 30.011 29.700 0.119 0.000 0.752 99 E HN 0.201 nan 8.360 nan 0.000 0.466 100 K N -0.075 120.366 120.400 0.069 0.000 2.103 100 K HA -0.054 4.266 4.320 0.000 0.000 0.204 100 K C 2.060 178.679 176.600 0.031 0.000 1.052 100 K CA 0.867 57.194 56.287 0.067 0.000 0.945 100 K CB 0.188 32.719 32.500 0.052 0.000 0.722 100 K HN 0.041 nan 8.250 nan 0.000 0.443 101 V N 1.360 121.269 119.914 -0.009 0.000 2.548 101 V HA -0.177 3.943 4.120 0.000 0.000 0.249 101 V C 1.967 178.004 176.094 -0.096 0.000 1.055 101 V CA 1.868 64.144 62.300 -0.040 0.000 1.065 101 V CB -0.472 31.323 31.823 -0.046 0.000 0.681 101 V HN 0.373 nan 8.190 nan 0.000 0.462 102 T N -0.863 113.588 114.554 -0.172 0.000 2.896 102 T HA -0.070 4.280 4.350 0.000 0.000 0.263 102 T C 1.359 175.770 174.700 -0.482 0.000 1.050 102 T CA 1.449 63.298 62.100 -0.418 0.000 1.140 102 T CB -0.199 68.225 68.868 -0.739 0.000 0.877 102 T HN 0.580 nan 8.240 nan 0.000 0.457 103 Y N -0.301 119.991 120.300 -0.013 0.000 2.527 103 Y HA 0.490 5.040 4.550 0.000 0.000 0.247 103 Y C 1.777 177.672 175.900 -0.009 0.000 1.138 103 Y CA -0.499 57.594 58.100 -0.011 0.000 1.228 103 Y CB 0.312 38.763 38.460 -0.014 0.000 1.252 103 Y HN 0.250 nan 8.280 nan 0.000 0.531 104 G N 1.398 110.269 108.800 0.119 0.000 2.155 104 G HA2 -0.210 3.750 3.960 0.000 0.000 0.257 104 G HA3 -0.210 3.750 3.960 0.000 0.000 0.257 104 G C 0.025 174.969 174.900 0.074 0.000 0.983 104 G CA 0.529 45.675 45.100 0.076 0.000 0.676 104 G HN 0.792 nan 8.290 nan 0.000 0.528 105 S N -2.026 113.731 115.700 0.094 0.000 2.675 105 S HA 0.461 4.931 4.470 0.000 0.000 0.297 105 S C -0.891 173.735 174.600 0.043 0.000 1.035 105 S CA -0.612 57.621 58.200 0.054 0.000 0.852 105 S CB 1.230 64.440 63.200 0.017 0.000 1.051 105 S HN 1.105 nan 8.310 nan 0.000 0.451 106 L N 3.795 125.035 121.223 0.028 0.000 2.312 106 L HA 0.379 4.719 4.340 0.000 0.000 0.287 106 L C 0.782 177.633 176.870 -0.032 0.000 1.091 106 L CA -0.315 54.530 54.840 0.009 0.000 0.846 106 L CB 0.588 42.669 42.059 0.037 0.000 1.219 106 L HN 0.816 nan 8.230 nan 0.000 0.439 107 V N 3.230 123.101 119.914 -0.072 0.000 2.346 107 V HA -0.013 4.107 4.120 0.000 0.000 0.244 107 V C 0.820 176.876 176.094 -0.063 0.000 1.037 107 V CA 0.996 63.247 62.300 -0.082 0.000 1.029 107 V CB -0.339 31.410 31.823 -0.123 0.000 0.663 107 V HN 0.723 nan 8.190 nan 0.000 0.454 108 N N -0.420 118.237 118.700 -0.071 0.000 2.442 108 N HA 0.375 5.115 4.740 0.000 0.000 0.274 108 N C 0.390 175.867 175.510 -0.056 0.000 1.002 108 N CA -0.238 52.785 53.050 -0.045 0.000 0.910 108 N CB 1.763 40.218 38.487 -0.053 0.000 1.244 108 N HN 0.116 nan 8.380 nan 0.000 0.492 109 I N 1.784 122.345 120.570 -0.014 0.000 2.493 109 I HA -0.187 3.983 4.170 0.000 0.000 0.254 109 I C 2.031 177.994 176.117 -0.255 0.000 1.160 109 I CA 0.749 62.015 61.300 -0.056 0.000 1.445 109 I CB 0.094 38.144 38.000 0.084 0.000 1.086 109 I HN 0.666 nan 8.210 nan 0.000 0.433 110 E N 1.390 121.447 120.200 -0.239 0.000 2.187 110 E HA -0.286 4.064 4.350 0.000 0.000 0.199 110 E C 1.649 178.015 176.600 -0.389 0.000 1.004 110 E CA 1.914 58.011 56.400 -0.505 0.000 0.813 110 E CB 0.033 29.659 29.700 -0.123 0.000 0.736 110 E HN 0.533 nan 8.360 nan 0.000 0.468 111 N N -0.295 118.265 118.700 -0.233 0.000 2.333 111 N HA -0.071 4.669 4.740 0.000 0.000 0.178 111 N C 1.525 176.917 175.510 -0.197 0.000 1.018 111 N CA 0.573 53.514 53.050 -0.183 0.000 0.882 111 N CB -0.089 38.327 38.487 -0.119 0.000 0.984 111 N HN 0.112 nan 8.380 nan 0.000 0.434 112 L N 0.661 121.752 121.223 -0.221 0.000 2.012 112 L HA -0.097 4.244 4.340 0.000 0.000 0.210 112 L C 1.679 178.318 176.870 -0.386 0.000 1.073 112 L CA 1.504 56.200 54.840 -0.241 0.000 0.748 112 L CB -0.584 41.345 42.059 -0.216 0.000 0.891 112 L HN -0.026 nan 8.230 nan 0.000 0.431 113 V N -0.174 119.379 119.914 -0.601 0.000 2.295 113 V HA -0.311 3.809 4.120 0.000 0.000 0.246 113 V C 2.654 178.506 176.094 -0.403 0.000 1.049 113 V CA 2.126 63.980 62.300 -0.743 0.000 1.024 113 V CB -0.750 30.519 31.823 -0.922 0.000 0.648 113 V HN 0.462 nan 8.190 nan 0.000 0.447 114 K N -0.298 119.910 120.400 -0.321 0.000 2.063 114 K HA -0.196 4.124 4.320 0.000 0.000 0.208 114 K C 2.420 178.961 176.600 -0.099 0.000 1.048 114 K CA 1.568 57.749 56.287 -0.177 0.000 0.928 114 K CB -0.239 32.176 32.500 -0.142 0.000 0.713 114 K HN 0.394 nan 8.250 nan 0.000 0.442 115 R N 0.272 120.723 120.500 -0.082 0.000 2.096 115 R HA -0.095 4.245 4.340 0.000 0.000 0.235 115 R C 2.285 178.651 176.300 0.109 0.000 1.127 115 R CA 1.132 57.248 56.100 0.026 0.000 0.968 115 R CB -0.255 30.066 30.300 0.034 0.000 0.861 115 R HN 0.032 nan 8.270 nan 0.000 0.440 116 V N 0.794 120.738 119.914 0.050 0.000 2.307 116 V HA -0.189 3.931 4.120 0.000 0.000 0.245 116 V C 2.442 178.477 176.094 -0.099 0.000 1.045 116 V CA 1.876 64.199 62.300 0.039 0.000 1.024 116 V CB -0.687 31.150 31.823 0.023 0.000 0.651 116 V HN 0.368 nan 8.190 nan 0.000 0.449 117 A N -0.117 122.652 122.820 -0.084 0.000 1.978 117 A HA -0.268 4.052 4.320 0.000 0.000 0.220 117 A C 1.950 179.510 177.584 -0.040 0.000 1.170 117 A CA 2.123 54.125 52.037 -0.059 0.000 0.636 117 A CB -0.623 18.349 19.000 -0.046 0.000 0.810 117 A HN 0.533 nan 8.150 nan 0.000 0.448 118 D N -1.035 119.348 120.400 -0.027 0.000 2.097 118 D HA -0.144 4.496 4.640 0.000 0.000 0.195 118 D C 2.094 178.399 176.300 0.008 0.000 0.989 118 D CA 1.674 55.680 54.000 0.010 0.000 0.827 118 D CB -0.327 40.491 40.800 0.030 0.000 0.966 118 D HN 0.540 nan 8.370 nan 0.000 0.456 119 Q N -0.061 119.691 119.800 -0.080 0.000 2.096 119 Q HA -0.088 4.252 4.340 0.000 0.000 0.204 119 Q C 2.007 177.940 176.000 -0.112 0.000 0.982 119 Q CA 1.398 57.093 55.803 -0.181 0.000 0.850 119 Q CB -0.180 28.175 28.738 -0.638 0.000 0.901 119 Q HN 0.299 nan 8.270 nan 0.000 0.422 120 M N -0.487 119.025 119.600 -0.146 0.000 2.229 120 M HA -0.135 4.345 4.480 0.000 0.000 0.264 120 M C 2.215 178.592 176.300 0.127 0.000 1.063 120 M CA 1.412 56.696 55.300 -0.027 0.000 1.114 120 M CB -0.210 32.342 32.600 -0.079 0.000 1.387 120 M HN 0.285 nan 8.290 nan 0.000 0.420 121 Q N 0.828 120.686 119.800 0.096 0.000 2.123 121 Q HA -0.182 4.158 4.340 0.000 0.000 0.199 121 Q C 1.786 177.891 176.000 0.176 0.000 0.966 121 Q CA 1.473 57.343 55.803 0.112 0.000 0.845 121 Q CB -0.207 28.577 28.738 0.075 0.000 0.907 121 Q HN 0.590 nan 8.270 nan 0.000 0.439 122 Q N -0.693 119.247 119.800 0.234 0.000 2.181 122 Q HA -0.170 4.170 4.340 0.000 0.000 0.205 122 Q C 0.684 176.934 176.000 0.416 0.000 0.980 122 Q CA 1.153 57.157 55.803 0.334 0.000 0.862 122 Q CB 0.053 28.974 28.738 0.305 0.000 0.905 122 Q HN 0.397 nan 8.270 nan 0.000 0.429 123 Y N -0.462 119.923 120.300 0.141 0.000 2.471 123 Y HA 0.030 4.580 4.550 0.000 0.000 0.286 123 Y C 1.560 177.496 175.900 0.060 0.000 1.188 123 Y CA 1.060 59.217 58.100 0.096 0.000 1.286 123 Y CB 0.389 38.872 38.460 0.038 0.000 1.072 123 Y HN 0.171 nan 8.280 nan 0.000 0.517 124 T N -4.206 110.453 114.554 0.175 0.000 3.174 124 T HA 0.163 4.513 4.350 0.000 0.000 0.269 124 T C 1.049 175.731 174.700 -0.031 0.000 1.017 124 T CA -0.029 62.102 62.100 0.052 0.000 0.899 124 T CB 0.292 69.180 68.868 0.033 0.000 1.077 124 T HN 0.327 nan 8.240 nan 0.000 0.552 125 Q N -0.541 119.240 119.800 -0.032 0.000 2.254 125 Q HA 0.336 4.676 4.340 0.000 0.000 0.259 125 Q C -0.970 174.771 176.000 -0.432 0.000 0.815 125 Q CA -0.277 55.379 55.803 -0.245 0.000 0.961 125 Q CB 0.836 29.383 28.738 -0.319 0.000 1.140 125 Q HN 0.645 nan 8.270 nan 0.000 0.502 126 Y N -0.313 119.943 120.300 -0.074 0.000 2.360 126 Y HA 0.600 5.151 4.550 0.000 0.000 0.337 126 Y C 0.778 176.616 175.900 -0.104 0.000 1.039 126 Y CA -0.755 57.291 58.100 -0.091 0.000 1.109 126 Y CB 1.581 39.968 38.460 -0.121 0.000 1.201 126 Y HN 0.020 nan 8.280 nan 0.000 0.458 127 G N 0.289 109.111 108.800 0.037 0.000 2.569 127 G HA2 0.394 4.354 3.960 0.000 0.000 0.249 127 G HA3 0.394 4.354 3.960 0.000 0.000 0.249 127 G C 0.853 175.749 174.900 -0.007 0.000 1.216 127 G CA 0.047 45.147 45.100 -0.001 0.000 0.845 127 G HN 1.274 nan 8.290 nan 0.000 0.568 128 G N -1.668 107.115 108.800 -0.029 0.000 2.176 128 G HA2 -0.019 3.941 3.960 0.000 0.000 0.253 128 G HA3 -0.019 3.941 3.960 0.000 0.000 0.253 128 G C 0.235 175.086 174.900 -0.081 0.000 0.979 128 G CA 0.840 45.913 45.100 -0.045 0.000 0.641 128 G HN 1.965 nan 8.290 nan 0.000 0.530 129 V N -1.866 117.985 119.914 -0.105 0.000 2.876 129 V HA 0.899 5.019 4.120 0.000 0.000 0.312 129 V C 0.072 176.126 176.094 -0.068 0.000 1.085 129 V CA -0.934 61.277 62.300 -0.149 0.000 0.945 129 V CB 1.696 33.266 31.823 -0.422 0.000 1.017 129 V HN 0.836 nan 8.190 nan 0.000 0.428 130 R N 2.190 122.674 120.500 -0.027 0.000 2.486 130 R HA 0.762 5.102 4.340 0.000 0.000 0.286 130 R C -2.812 173.506 176.300 0.030 0.000 0.999 130 R CA -1.668 54.434 56.100 0.003 0.000 0.993 130 R CB 0.950 31.246 30.300 -0.006 0.000 1.084 130 R HN 0.478 nan 8.270 nan 0.000 0.487 131 P HA -0.085 nan 4.420 nan 0.000 0.269 131 P C -1.143 176.145 177.300 -0.021 0.000 1.217 131 P CA 0.106 63.250 63.100 0.072 0.000 0.783 131 P CB 0.194 31.944 31.700 0.084 0.000 0.898 132 Y N -0.127 120.174 120.300 0.002 0.000 2.402 132 Y HA 0.309 4.860 4.550 0.000 0.000 0.333 132 Y C 1.813 177.709 175.900 -0.007 0.000 1.076 132 Y CA 0.243 58.321 58.100 -0.038 0.000 1.299 132 Y CB 0.032 38.425 38.460 -0.111 0.000 1.197 132 Y HN 0.382 nan 8.280 nan 0.000 0.517 133 G N 3.569 112.447 108.800 0.130 0.000 3.458 133 G HA2 0.416 4.376 3.960 0.000 0.000 0.256 133 G HA3 0.416 4.376 3.960 0.000 0.000 0.256 133 G C -0.853 174.094 174.900 0.079 0.000 0.938 133 G CA -0.085 45.069 45.100 0.091 0.000 1.890 133 G HN 0.407 nan 8.290 nan 0.000 0.639 134 V N -0.288 119.675 119.914 0.082 0.000 2.971 134 V HA 0.552 4.673 4.120 0.000 0.000 0.309 134 V C -0.200 175.912 176.094 0.030 0.000 1.130 134 V CA -0.824 61.501 62.300 0.042 0.000 0.964 134 V CB 2.193 34.032 31.823 0.026 0.000 1.029 134 V HN 0.291 nan 8.190 nan 0.000 0.427 135 S N 2.901 118.608 115.700 0.012 0.000 2.593 135 S HA 0.912 5.382 4.470 0.000 0.000 0.297 135 S C -0.900 173.688 174.600 -0.019 0.000 1.112 135 S CA -0.460 57.746 58.200 0.011 0.000 1.043 135 S CB 1.439 64.643 63.200 0.007 0.000 1.054 135 S HN 0.458 nan 8.310 nan 0.000 0.516 136 L N 2.007 123.228 121.223 -0.002 0.000 2.371 136 L HA 0.660 5.000 4.340 0.000 0.000 0.262 136 L C -0.851 175.988 176.870 -0.053 0.000 1.006 136 L CA -0.393 54.392 54.840 -0.092 0.000 0.818 136 L CB 1.329 43.291 42.059 -0.162 0.000 1.354 136 L HN 0.525 nan 8.230 nan 0.000 0.415 137 I N 1.183 121.653 120.570 -0.167 0.000 2.433 137 I HA 0.433 4.604 4.170 0.000 0.000 0.292 137 I C -1.223 174.789 176.117 -0.175 0.000 1.001 137 I CA -0.285 60.982 61.300 -0.056 0.000 1.119 137 I CB 1.566 39.532 38.000 -0.057 0.000 1.289 137 I HN 0.330 nan 8.210 nan 0.000 0.438 138 F N 4.509 124.542 119.950 0.137 0.000 2.444 138 F HA 0.724 5.251 4.527 0.000 0.000 0.342 138 F C 0.287 176.213 175.800 0.209 0.000 1.121 138 F CA -0.486 57.607 58.000 0.156 0.000 0.997 138 F CB 1.968 41.067 39.000 0.166 0.000 1.130 138 F HN 0.432 nan 8.300 nan 0.000 0.454 139 A N 2.379 125.397 122.820 0.330 0.000 2.422 139 A HA 0.948 5.268 4.320 0.000 0.000 0.302 139 A C -0.476 177.340 177.584 0.386 0.000 1.041 139 A CA -0.191 52.029 52.037 0.304 0.000 0.708 139 A CB 1.520 20.661 19.000 0.234 0.000 1.257 139 A HN 1.098 nan 8.150 nan 0.000 0.414 140 G N 0.357 109.335 108.800 0.296 0.000 2.349 140 G HA2 0.509 4.469 3.960 0.000 0.000 0.294 140 G HA3 0.509 4.469 3.960 0.000 0.000 0.294 140 G C -1.678 173.303 174.900 0.134 0.000 1.380 140 G CA -0.635 44.635 45.100 0.282 0.000 0.811 140 G HN 0.693 nan 8.290 nan 0.000 0.519 141 I N 1.493 122.128 120.570 0.108 0.000 2.493 141 I HA 0.612 4.782 4.170 0.000 0.000 0.298 141 I C -0.681 175.450 176.117 0.024 0.000 0.998 141 I CA -0.521 60.797 61.300 0.030 0.000 1.137 141 I CB 1.480 39.470 38.000 -0.016 0.000 1.310 141 I HN 0.856 nan 8.210 nan 0.000 0.445 142 D N 3.361 123.756 120.400 -0.008 0.000 2.812 142 D HA 0.140 4.780 4.640 0.000 0.000 0.318 142 D C 0.088 176.359 176.300 -0.049 0.000 1.234 142 D CA -0.478 53.502 54.000 -0.032 0.000 0.989 142 D CB 0.732 41.537 40.800 0.009 0.000 1.442 142 D HN 0.311 nan 8.370 nan 0.000 0.537 143 Q N -0.661 119.107 119.800 -0.053 0.000 2.437 143 Q HA 0.028 4.368 4.340 0.000 0.000 0.210 143 Q C 1.545 177.523 176.000 -0.037 0.000 0.972 143 Q CA 0.824 56.595 55.803 -0.053 0.000 0.903 143 Q CB -0.024 28.681 28.738 -0.056 0.000 0.967 143 Q HN 0.481 nan 8.270 nan 0.000 0.486 144 I N -0.835 119.721 120.570 -0.023 0.000 2.480 144 I HA -0.009 4.161 4.170 0.000 0.000 0.251 144 I C 1.308 177.412 176.117 -0.021 0.000 1.124 144 I CA 1.180 62.471 61.300 -0.016 0.000 1.444 144 I CB 0.154 38.156 38.000 0.002 0.000 1.098 144 I HN 0.214 nan 8.210 nan 0.000 0.428 145 G N -0.863 107.923 108.800 -0.024 0.000 2.302 145 G HA2 0.082 4.042 3.960 0.000 0.000 0.264 145 G HA3 0.082 4.042 3.960 0.000 0.000 0.264 145 G C -3.048 171.829 174.900 -0.038 0.000 1.335 145 G CA -0.949 44.128 45.100 -0.037 0.000 0.982 145 G HN -0.213 nan 8.290 nan 0.000 0.473 146 P HA 0.563 nan 4.420 nan 0.000 0.279 146 P C -0.777 176.496 177.300 -0.045 0.000 1.239 146 P CA -0.194 62.863 63.100 -0.071 0.000 0.789 146 P CB 0.824 32.433 31.700 -0.152 0.000 0.933 147 R N 2.346 122.847 120.500 0.001 0.000 2.628 147 R HA 0.682 5.022 4.340 0.000 0.000 0.288 147 R C -1.262 175.041 176.300 0.005 0.000 0.980 147 R CA -1.007 55.089 56.100 -0.007 0.000 0.891 147 R CB 1.496 31.910 30.300 0.190 0.000 1.188 147 R HN 0.401 nan 8.270 nan 0.000 0.450 148 L N 2.711 123.826 121.223 -0.180 0.000 2.439 148 L HA 0.608 4.948 4.340 0.000 0.000 0.270 148 L C -1.690 175.055 176.870 -0.208 0.000 0.972 148 L CA -0.321 54.487 54.840 -0.053 0.000 0.836 148 L CB 1.219 43.267 42.059 -0.017 0.000 1.255 148 L HN 0.522 nan 8.230 nan 0.000 0.404 149 F N 2.337 122.418 119.950 0.218 0.000 2.593 149 F HA 0.660 5.187 4.527 0.000 0.000 0.320 149 F C -0.375 175.596 175.800 0.284 0.000 1.060 149 F CA -0.445 57.708 58.000 0.256 0.000 0.940 149 F CB 2.105 41.225 39.000 0.200 0.000 1.268 149 F HN 0.619 nan 8.300 nan 0.000 0.475 150 D N -0.260 120.464 120.400 0.539 0.000 2.531 150 D HA 0.591 5.231 4.640 0.000 0.000 0.244 150 D C -1.574 174.921 176.300 0.324 0.000 1.090 150 D CA -0.664 53.550 54.000 0.357 0.000 0.989 150 D CB 1.885 42.773 40.800 0.147 0.000 1.433 150 D HN 0.671 nan 8.370 nan 0.000 0.492 151 C N 1.611 121.048 119.300 0.229 0.000 2.931 151 C HA 0.649 5.109 4.460 0.000 0.000 0.370 151 C C -1.893 173.165 174.990 0.113 0.000 1.071 151 C CA -0.350 58.773 59.018 0.176 0.000 1.266 151 C CB 0.648 28.525 27.740 0.228 0.000 1.691 151 C HN 0.785 nan 8.230 nan 0.000 0.511 152 D N 4.271 124.723 120.400 0.086 0.000 2.533 152 D HA 0.504 5.144 4.640 0.000 0.000 0.247 152 D C -2.333 174.001 176.300 0.057 0.000 1.056 152 D CA -1.281 52.758 54.000 0.066 0.000 1.054 152 D CB 1.187 42.027 40.800 0.066 0.000 1.400 152 D HN 0.179 nan 8.370 nan 0.000 0.533 153 P HA -0.074 nan 4.420 nan 0.000 0.218 153 P C 1.083 178.428 177.300 0.075 0.000 1.146 153 P CA 2.361 65.509 63.100 0.080 0.000 0.813 153 P CB 0.015 31.763 31.700 0.080 0.000 0.778 154 A N -1.135 121.717 122.820 0.055 0.000 2.067 154 A HA 0.336 4.656 4.320 0.000 0.000 0.217 154 A C 1.665 179.277 177.584 0.047 0.000 1.156 154 A CA 1.153 53.216 52.037 0.043 0.000 0.683 154 A CB -1.146 17.870 19.000 0.027 0.000 0.808 154 A HN 0.259 nan 8.150 nan 0.000 0.455 155 G N -1.559 107.268 108.800 0.045 0.000 2.141 155 G HA2 -0.151 3.809 3.960 0.000 0.000 0.195 155 G HA3 -0.151 3.809 3.960 0.000 0.000 0.195 155 G C 0.125 175.046 174.900 0.036 0.000 1.012 155 G CA 0.143 45.263 45.100 0.034 0.000 0.696 155 G HN 0.552 nan 8.290 nan 0.000 0.508 156 T N 1.077 115.661 114.554 0.050 0.000 2.767 156 T HA 0.639 4.989 4.350 0.000 0.000 0.288 156 T C 0.657 175.407 174.700 0.084 0.000 0.963 156 T CA -0.034 62.101 62.100 0.058 0.000 1.019 156 T CB 1.450 70.355 68.868 0.062 0.000 0.923 156 T HN 0.322 nan 8.240 nan 0.000 0.468 157 I N 3.580 124.199 120.570 0.081 0.000 2.460 157 I HA 0.466 4.636 4.170 0.000 0.000 0.298 157 I C -0.194 176.010 176.117 0.145 0.000 0.989 157 I CA -0.889 60.489 61.300 0.130 0.000 1.173 157 I CB 1.807 39.859 38.000 0.088 0.000 1.338 157 I HN 0.574 nan 8.210 nan 0.000 0.456 158 N N 3.122 121.954 118.700 0.221 0.000 2.264 158 N HA 0.255 4.995 4.740 0.000 0.000 0.288 158 N C -1.424 174.101 175.510 0.025 0.000 1.094 158 N CA -0.818 52.247 53.050 0.026 0.000 0.817 158 N CB 2.242 40.630 38.487 -0.166 0.000 1.604 158 N HN 0.523 nan 8.380 nan 0.000 0.473 159 E N 1.546 121.608 120.200 -0.231 0.000 2.197 159 E HA 0.333 4.683 4.350 0.000 0.000 0.281 159 E C -1.182 175.113 176.600 -0.509 0.000 0.995 159 E CA -0.326 55.791 56.400 -0.472 0.000 0.808 159 E CB 0.729 30.083 29.700 -0.576 0.000 1.093 159 E HN 0.449 nan 8.360 nan 0.000 0.394 160 Y N 2.124 122.275 120.300 -0.249 0.000 2.598 160 Y HA 0.284 4.834 4.550 0.000 0.000 0.340 160 Y C 0.980 176.769 175.900 -0.185 0.000 1.038 160 Y CA -0.744 57.254 58.100 -0.170 0.000 1.100 160 Y CB 1.642 40.025 38.460 -0.129 0.000 1.281 160 Y HN 0.458 nan 8.280 nan 0.000 0.488 161 K N 0.993 121.387 120.400 -0.010 0.000 2.168 161 K HA 0.457 4.777 4.320 0.000 0.000 0.201 161 K C -0.185 176.257 176.600 -0.264 0.000 1.049 161 K CA 0.801 57.020 56.287 -0.113 0.000 0.974 161 K CB 0.425 32.851 32.500 -0.124 0.000 0.792 161 K HN 0.590 nan 8.250 nan 0.000 0.463 162 A N 0.250 122.887 122.820 -0.305 0.000 2.515 162 A HA 0.628 4.948 4.320 0.000 0.000 0.298 162 A C -0.885 176.581 177.584 -0.197 0.000 1.059 162 A CA -0.489 51.370 52.037 -0.296 0.000 0.698 162 A CB 2.097 20.781 19.000 -0.527 0.000 1.289 162 A HN -0.024 nan 8.150 nan 0.000 0.404 163 T N -0.783 113.621 114.554 -0.250 0.000 2.769 163 T HA 0.766 5.117 4.350 0.000 0.000 0.306 163 T C -1.149 173.392 174.700 -0.265 0.000 1.400 163 T CA 0.414 62.267 62.100 -0.411 0.000 1.007 163 T CB 1.539 69.799 68.868 -1.012 0.000 1.392 163 T HN 2.189 nan 8.240 nan 0.000 0.500 164 A N 1.451 124.121 122.820 -0.249 0.000 2.485 164 A HA 0.979 5.299 4.320 0.000 0.000 0.292 164 A C -1.135 176.360 177.584 -0.148 0.000 1.147 164 A CA -0.853 51.088 52.037 -0.160 0.000 0.750 164 A CB 1.095 20.030 19.000 -0.109 0.000 1.331 164 A HN 1.192 nan 8.150 nan 0.000 0.419 165 I N -2.808 117.700 120.570 -0.104 0.000 2.894 165 I HA 0.917 5.087 4.170 0.000 0.000 0.302 165 I C 0.120 176.203 176.117 -0.057 0.000 1.188 165 I CA -0.245 61.009 61.300 -0.076 0.000 1.014 165 I CB 2.079 40.037 38.000 -0.071 0.000 1.242 165 I HN 1.980 nan 8.210 nan 0.000 0.430 166 G N 2.931 111.707 108.800 -0.039 0.000 2.409 166 G HA2 -0.099 3.861 3.960 0.000 0.000 0.421 166 G HA3 -0.099 3.861 3.960 0.000 0.000 0.421 166 G C 0.254 175.140 174.900 -0.023 0.000 1.259 166 G CA -0.024 45.058 45.100 -0.031 0.000 1.011 166 G HN 1.325 nan 8.290 nan 0.000 0.497 167 S N -0.767 114.921 115.700 -0.020 0.000 2.348 167 S HA 0.104 4.575 4.470 0.000 0.000 0.221 167 S C 2.297 176.889 174.600 -0.014 0.000 1.033 167 S CA 2.202 60.394 58.200 -0.013 0.000 1.010 167 S CB -0.580 62.612 63.200 -0.013 0.000 0.891 167 S HN 2.179 nan 8.310 nan 0.000 0.442 168 G N 1.455 110.241 108.800 -0.023 0.000 3.332 168 G HA2 0.118 4.078 3.960 0.000 0.000 0.242 168 G HA3 0.118 4.078 3.960 0.000 0.000 0.242 168 G C 0.948 175.832 174.900 -0.026 0.000 1.276 168 G CA -0.129 44.957 45.100 -0.024 0.000 0.988 168 G HN 0.516 nan 8.290 nan 0.000 0.517 169 K N 0.666 121.051 120.400 -0.025 0.000 2.044 169 K HA -0.156 4.164 4.320 0.000 0.000 0.210 169 K C 1.485 178.076 176.600 -0.014 0.000 1.049 169 K CA 1.735 58.004 56.287 -0.031 0.000 0.927 169 K CB -0.043 32.439 32.500 -0.030 0.000 0.713 169 K HN 0.166 nan 8.250 nan 0.000 0.443 170 D N 0.244 120.644 120.400 0.001 0.000 2.123 170 D HA -0.085 4.555 4.640 0.000 0.000 0.200 170 D C 1.883 178.203 176.300 0.033 0.000 0.976 170 D CA 1.247 55.258 54.000 0.017 0.000 0.831 170 D CB -0.303 40.509 40.800 0.020 0.000 0.974 170 D HN 0.352 nan 8.370 nan 0.000 0.469 171 A N 0.880 123.717 122.820 0.028 0.000 1.892 171 A HA -0.185 4.135 4.320 0.000 0.000 0.218 171 A C 2.538 180.165 177.584 0.071 0.000 1.188 171 A CA 1.664 53.729 52.037 0.047 0.000 0.631 171 A CB -0.818 18.195 19.000 0.021 0.000 0.822 171 A HN 0.164 nan 8.150 nan 0.000 0.447 172 V N -0.754 119.176 119.914 0.027 0.000 2.379 172 V HA -0.168 3.952 4.120 0.000 0.000 0.245 172 V C 2.519 178.660 176.094 0.078 0.000 1.044 172 V CA 1.741 64.055 62.300 0.023 0.000 1.036 172 V CB -0.609 31.189 31.823 -0.041 0.000 0.664 172 V HN 0.356 nan 8.190 nan 0.000 0.453 173 V N -0.309 119.629 119.914 0.040 0.000 2.427 173 V HA -0.219 3.901 4.120 0.000 0.000 0.248 173 V C 2.667 178.807 176.094 0.077 0.000 1.051 173 V CA 2.163 64.485 62.300 0.037 0.000 1.048 173 V CB -0.452 31.375 31.823 0.006 0.000 0.666 173 V HN 0.612 nan 8.190 nan 0.000 0.456 174 S N -0.301 115.452 115.700 0.088 0.000 2.356 174 S HA -0.232 4.238 4.470 0.000 0.000 0.223 174 S C 1.927 176.602 174.600 0.126 0.000 1.032 174 S CA 1.988 60.243 58.200 0.092 0.000 1.005 174 S CB -0.410 62.842 63.200 0.085 0.000 0.867 174 S HN 0.591 nan 8.310 nan 0.000 0.449 175 F N 1.714 121.674 119.950 0.018 0.000 2.186 175 F HA 0.175 4.702 4.527 0.000 0.000 0.299 175 F C 1.729 177.555 175.800 0.044 0.000 1.090 175 F CA 1.164 59.180 58.000 0.027 0.000 1.307 175 F CB -0.253 38.760 39.000 0.022 0.000 1.019 175 F HN 0.191 nan 8.300 nan 0.000 0.489 176 L N -0.199 121.233 121.223 0.349 0.000 2.240 176 L HA -0.103 4.237 4.340 0.000 0.000 0.211 176 L C 2.232 179.185 176.870 0.138 0.000 1.106 176 L CA 1.125 56.124 54.840 0.265 0.000 0.793 176 L CB -0.664 41.507 42.059 0.187 0.000 0.927 176 L HN 0.091 nan 8.230 nan 0.000 0.446 177 E N 0.505 120.756 120.200 0.085 0.000 2.209 177 E HA -0.205 4.146 4.350 0.000 0.000 0.196 177 E C 2.220 178.834 176.600 0.024 0.000 0.993 177 E CA 1.232 57.666 56.400 0.056 0.000 0.819 177 E CB 0.192 29.917 29.700 0.043 0.000 0.745 177 E HN 0.321 nan 8.360 nan 0.000 0.477 178 R N -0.754 119.722 120.500 -0.040 0.000 2.146 178 R HA 0.104 4.444 4.340 0.000 0.000 0.206 178 R C 1.700 177.931 176.300 -0.115 0.000 1.049 178 R CA 0.890 56.930 56.100 -0.099 0.000 1.029 178 R CB 0.246 30.437 30.300 -0.183 0.000 0.949 178 R HN 0.136 nan 8.270 nan 0.000 0.471 179 E N -0.114 119.998 120.200 -0.147 0.000 2.340 179 E HA -0.018 4.332 4.350 0.000 0.000 0.198 179 E C -0.124 176.500 176.600 0.039 0.000 0.961 179 E CA -0.108 56.224 56.400 -0.114 0.000 0.905 179 E CB 0.085 29.640 29.700 -0.241 0.000 0.884 179 E HN 0.137 nan 8.360 nan 0.000 0.491 180 Y N 2.957 123.262 120.300 0.008 0.000 2.620 180 Y HA 0.007 4.558 4.550 0.000 0.000 0.330 180 Y C 0.003 175.925 175.900 0.035 0.000 1.186 180 Y CA 0.552 58.682 58.100 0.051 0.000 1.467 180 Y CB 0.422 38.925 38.460 0.071 0.000 1.262 180 Y HN -0.319 nan 8.280 nan 0.000 0.550 181 K N 5.764 125.759 120.400 -0.676 0.000 2.324 181 K HA 0.232 4.552 4.320 0.000 0.000 0.253 181 K C -0.865 175.234 176.600 -0.835 0.000 0.932 181 K CA -0.892 55.063 56.287 -0.552 0.000 0.799 181 K CB 1.586 33.930 32.500 -0.259 0.000 1.154 181 K HN 0.724 nan 8.250 nan 0.000 0.425 182 E N 2.074 122.025 120.200 -0.414 0.000 2.398 182 E HA 0.003 4.353 4.350 0.000 0.000 0.263 182 E C -0.232 176.307 176.600 -0.103 0.000 1.046 182 E CA -0.067 56.223 56.400 -0.182 0.000 0.908 182 E CB 0.284 29.984 29.700 -0.001 0.000 0.963 182 E HN 0.543 nan 8.360 nan 0.000 0.431 183 N N 0.742 119.442 118.700 0.000 0.000 2.776 183 N HA -0.188 4.552 4.740 0.000 0.000 0.249 183 N C -0.300 175.244 175.510 0.057 0.000 1.111 183 N CA 0.521 53.604 53.050 0.055 0.000 0.711 183 N CB -1.533 36.972 38.487 0.030 0.000 1.065 183 N HN 0.439 nan 8.380 nan 0.000 0.556 184 L N 0.306 121.552 121.223 0.039 0.000 2.479 184 L HA 0.198 4.538 4.340 0.000 0.000 0.270 184 L C -1.510 175.403 176.870 0.072 0.000 1.236 184 L CA -1.033 53.820 54.840 0.022 0.000 0.823 184 L CB -0.223 41.824 42.059 -0.020 0.000 1.098 184 L HN -0.164 nan 8.230 nan 0.000 0.500 185 P HA 0.050 nan 4.420 nan 0.000 0.274 185 P C 0.301 177.463 177.300 -0.231 0.000 1.246 185 P CA -0.386 62.702 63.100 -0.019 0.000 0.795 185 P CB 0.665 32.361 31.700 -0.008 0.000 1.006 186 E N 1.796 121.757 120.200 -0.398 0.000 2.033 186 E HA -0.305 4.045 4.350 0.000 0.000 0.199 186 E C 1.690 178.085 176.600 -0.342 0.000 1.011 186 E CA 1.696 57.620 56.400 -0.793 0.000 0.815 186 E CB -0.152 29.285 29.700 -0.439 0.000 0.755 186 E HN 0.288 nan 8.360 nan 0.000 0.451 187 K N 0.245 120.593 120.400 -0.085 0.000 2.152 187 K HA -0.220 4.100 4.320 0.000 0.000 0.206 187 K C 1.856 178.532 176.600 0.126 0.000 1.048 187 K CA 1.881 58.237 56.287 0.116 0.000 0.933 187 K CB 0.050 32.619 32.500 0.115 0.000 0.721 187 K HN 0.180 nan 8.250 nan 0.000 0.447 188 E N -0.552 119.655 120.200 0.011 0.000 2.122 188 E HA -0.043 4.307 4.350 0.000 0.000 0.190 188 E C 1.941 178.543 176.600 0.004 0.000 0.977 188 E CA 0.627 57.043 56.400 0.028 0.000 0.820 188 E CB -0.003 29.701 29.700 0.006 0.000 0.770 188 E HN 0.414 nan 8.360 nan 0.000 0.462 189 A N 1.003 123.775 122.820 -0.081 0.000 1.892 189 A HA -0.195 4.125 4.320 0.000 0.000 0.218 189 A C 2.463 180.012 177.584 -0.059 0.000 1.188 189 A CA 1.451 53.453 52.037 -0.058 0.000 0.631 189 A CB -0.851 18.059 19.000 -0.150 0.000 0.822 189 A HN 0.132 nan 8.150 nan 0.000 0.447 190 V N -0.402 119.426 119.914 -0.143 0.000 2.332 190 V HA -0.241 3.879 4.120 0.000 0.000 0.248 190 V C 2.720 178.737 176.094 -0.127 0.000 1.055 190 V CA 2.478 64.634 62.300 -0.239 0.000 1.038 190 V CB -1.312 30.218 31.823 -0.489 0.000 0.651 190 V HN 0.622 nan 8.190 nan 0.000 0.450 191 T N 0.470 115.066 114.554 0.071 0.000 2.708 191 T HA -0.169 4.181 4.350 0.000 0.000 0.266 191 T C 1.919 176.673 174.700 0.089 0.000 1.037 191 T CA 1.787 63.986 62.100 0.166 0.000 1.146 191 T CB -0.371 68.617 68.868 0.200 0.000 0.865 191 T HN 0.310 nan 8.240 nan 0.000 0.435 192 L N 1.596 122.875 121.223 0.092 0.000 2.042 192 L HA 0.016 4.356 4.340 0.000 0.000 0.210 192 L C 2.457 179.379 176.870 0.086 0.000 1.076 192 L CA 2.169 57.093 54.840 0.140 0.000 0.749 192 L CB -1.324 40.834 42.059 0.164 0.000 0.893 192 L HN 0.289 nan 8.230 nan 0.000 0.432 193 G N -0.011 108.805 108.800 0.027 0.000 2.459 193 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 193 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 193 G C 1.578 176.415 174.900 -0.106 0.000 1.183 193 G CA 0.967 46.044 45.100 -0.037 0.000 0.776 193 G HN 0.394 nan 8.290 nan 0.000 0.552 194 I N 0.906 121.422 120.570 -0.091 0.000 2.264 194 I HA -0.146 4.024 4.170 0.000 0.000 0.248 194 I C 2.684 178.724 176.117 -0.129 0.000 1.111 194 I CA 1.316 62.563 61.300 -0.089 0.000 1.382 194 I CB -0.692 37.297 38.000 -0.019 0.000 1.060 194 I HN 0.231 nan 8.210 nan 0.000 0.418 195 K N 0.793 121.117 120.400 -0.128 0.000 2.057 195 K HA -0.149 4.171 4.320 0.000 0.000 0.207 195 K C 2.239 178.422 176.600 -0.696 0.000 1.049 195 K CA 1.547 57.694 56.287 -0.234 0.000 0.931 195 K CB -0.177 32.315 32.500 -0.014 0.000 0.714 195 K HN 0.288 nan 8.250 nan 0.000 0.440 196 A N 1.529 123.830 122.820 -0.865 0.000 1.883 196 A HA -0.199 4.121 4.320 0.000 0.000 0.217 196 A C 2.134 179.399 177.584 -0.532 0.000 1.186 196 A CA 1.380 52.785 52.037 -1.052 0.000 0.624 196 A CB -0.615 18.139 19.000 -0.410 0.000 0.822 196 A HN 0.202 nan 8.150 nan 0.000 0.444 197 L N -0.380 120.653 121.223 -0.316 0.000 2.017 197 L HA -0.124 4.216 4.340 0.000 0.000 0.208 197 L C 2.355 179.122 176.870 -0.171 0.000 1.073 197 L CA 2.186 56.910 54.840 -0.193 0.000 0.745 197 L CB -0.473 41.503 42.059 -0.138 0.000 0.894 197 L HN 0.349 nan 8.230 nan 0.000 0.432 198 K N -1.100 119.193 120.400 -0.179 0.000 2.063 198 K HA -0.207 4.113 4.320 0.000 0.000 0.208 198 K C 2.283 178.810 176.600 -0.122 0.000 1.048 198 K CA 1.562 57.775 56.287 -0.122 0.000 0.928 198 K CB -0.435 32.008 32.500 -0.094 0.000 0.713 198 K HN 0.439 nan 8.250 nan 0.000 0.442 199 S N 0.970 116.545 115.700 -0.209 0.000 2.413 199 S HA -0.213 4.257 4.470 0.000 0.000 0.237 199 S C 1.898 176.464 174.600 -0.057 0.000 1.044 199 S CA 2.186 60.312 58.200 -0.124 0.000 1.024 199 S CB -0.353 62.717 63.200 -0.216 0.000 0.829 199 S HN 0.408 nan 8.310 nan 0.000 0.475 200 S N 0.130 115.782 115.700 -0.081 0.000 2.528 200 S HA 0.309 4.779 4.470 0.000 0.000 0.219 200 S C 0.564 175.146 174.600 -0.029 0.000 0.985 200 S CA -0.474 57.700 58.200 -0.043 0.000 0.914 200 S CB -0.571 62.596 63.200 -0.055 0.000 0.776 200 S HN 0.499 nan 8.310 nan 0.000 0.526 201 L N 2.580 123.784 121.223 -0.032 0.000 2.439 201 L HA 0.437 4.777 4.340 0.000 0.000 0.261 201 L C 0.558 177.423 176.870 -0.009 0.000 1.153 201 L CA -0.617 54.211 54.840 -0.020 0.000 0.808 201 L CB 0.455 42.500 42.059 -0.023 0.000 1.126 201 L HN 0.320 nan 8.230 nan 0.000 0.460 202 E N 1.776 121.973 120.200 -0.005 0.000 2.191 202 E HA 0.168 4.518 4.350 0.000 0.000 0.278 202 E C -0.626 175.975 176.600 0.002 0.000 0.972 202 E CA -0.829 55.572 56.400 0.001 0.000 0.804 202 E CB 1.666 31.367 29.700 0.003 0.000 1.110 202 E HN 0.506 nan 8.360 nan 0.000 0.394 203 E N 2.288 122.492 120.200 0.005 0.000 3.730 203 E HA -0.185 4.166 4.350 0.000 0.000 0.210 203 E C 0.522 177.125 176.600 0.004 0.000 2.009 203 E CA 1.244 57.648 56.400 0.006 0.000 0.925 203 E CB -1.519 28.184 29.700 0.006 0.000 0.994 203 E HN 1.042 nan 8.360 nan 0.000 0.339 204 G N 3.584 112.387 108.800 0.005 0.000 2.451 204 G HA2 -0.370 3.590 3.960 0.000 0.000 0.296 204 G HA3 -0.370 3.590 3.960 0.000 0.000 0.296 204 G C 0.160 175.061 174.900 0.001 0.000 0.922 204 G CA 0.897 46.000 45.100 0.004 0.000 1.074 204 G HN 0.646 nan 8.290 nan 0.000 0.509 205 E N -0.353 119.847 120.200 -0.001 0.000 2.266 205 E HA 0.415 4.765 4.350 0.000 0.000 0.277 205 E C 0.358 176.955 176.600 -0.005 0.000 1.018 205 E CA -0.831 55.567 56.400 -0.003 0.000 0.840 205 E CB 0.657 30.354 29.700 -0.005 0.000 1.082 205 E HN 0.248 nan 8.360 nan 0.000 0.395 206 E N 2.408 122.606 120.200 -0.004 0.000 2.413 206 E HA 0.073 4.423 4.350 0.000 0.000 0.263 206 E C -1.089 175.506 176.600 -0.008 0.000 1.015 206 E CA -0.067 56.331 56.400 -0.004 0.000 0.916 206 E CB 0.553 30.252 29.700 -0.002 0.000 0.947 206 E HN 0.312 nan 8.360 nan 0.000 0.440 207 L N 4.672 125.890 121.223 -0.008 0.000 2.297 207 L HA 0.325 4.666 4.340 0.000 0.000 0.277 207 L C -0.503 176.364 176.870 -0.005 0.000 1.040 207 L CA -0.180 54.653 54.840 -0.012 0.000 0.867 207 L CB 0.388 42.436 42.059 -0.018 0.000 1.244 207 L HN 0.381 nan 8.230 nan 0.000 0.433 208 K N 3.017 123.414 120.400 -0.006 0.000 2.149 208 K HA 0.465 4.785 4.320 0.000 0.000 0.245 208 K C 0.192 176.793 176.600 0.000 0.000 1.024 208 K CA -0.137 56.150 56.287 -0.000 0.000 0.899 208 K CB 0.687 33.186 32.500 -0.002 0.000 1.038 208 K HN 0.740 nan 8.250 nan 0.000 0.496 209 A N 3.576 126.401 122.820 0.009 0.000 2.550 209 A HA 0.041 4.361 4.320 0.000 0.000 0.263 209 A C -1.848 175.734 177.584 -0.004 0.000 1.065 209 A CA -0.581 51.464 52.037 0.014 0.000 0.786 209 A CB -0.847 18.167 19.000 0.024 0.000 0.985 209 A HN 0.350 nan 8.150 nan 0.000 0.518 210 P HA 0.302 nan 4.420 nan 0.000 0.282 210 P C -0.514 176.760 177.300 -0.044 0.000 1.287 210 P CA -0.481 62.595 63.100 -0.040 0.000 0.792 210 P CB 0.693 32.354 31.700 -0.064 0.000 1.163 211 E N -0.178 119.983 120.200 -0.064 0.000 2.231 211 E HA 0.588 4.938 4.350 0.000 0.000 0.277 211 E C -0.450 176.068 176.600 -0.137 0.000 0.999 211 E CA -0.557 55.800 56.400 -0.072 0.000 0.827 211 E CB 1.024 30.685 29.700 -0.064 0.000 1.101 211 E HN 0.325 nan 8.360 nan 0.000 0.393 212 I N 1.509 121.965 120.570 -0.190 0.000 2.533 212 I HA 0.572 4.742 4.170 0.000 0.000 0.290 212 I C -0.857 175.055 176.117 -0.342 0.000 1.056 212 I CA -0.785 60.278 61.300 -0.395 0.000 1.057 212 I CB 2.038 39.554 38.000 -0.808 0.000 1.240 212 I HN 0.545 nan 8.210 nan 0.000 0.423 213 A N 4.021 126.711 122.820 -0.217 0.000 2.449 213 A HA 0.914 5.235 4.320 0.000 0.000 0.302 213 A C -0.693 176.969 177.584 0.131 0.000 1.048 213 A CA -0.495 51.564 52.037 0.036 0.000 0.708 213 A CB 1.919 20.983 19.000 0.107 0.000 1.274 213 A HN 0.712 nan 8.150 nan 0.000 0.410 214 S N 1.048 116.904 115.700 0.259 0.000 2.588 214 S HA 0.847 5.317 4.470 0.000 0.000 0.275 214 S C -0.956 173.615 174.600 -0.049 0.000 1.130 214 S CA -0.550 57.764 58.200 0.190 0.000 0.855 214 S CB 1.436 64.812 63.200 0.294 0.000 1.116 214 S HN 1.460 nan 8.310 nan 0.000 0.472 215 I N 1.882 122.307 120.570 -0.243 0.000 2.692 215 I HA 0.637 4.807 4.170 0.000 0.000 0.293 215 I C -1.095 174.919 176.117 -0.171 0.000 1.200 215 I CA -0.240 60.838 61.300 -0.370 0.000 1.036 215 I CB 2.332 39.781 38.000 -0.918 0.000 1.258 215 I HN 1.088 nan 8.210 nan 0.000 0.421 216 T N 3.498 118.012 114.554 -0.068 0.000 2.887 216 T HA 0.597 4.947 4.350 0.000 0.000 0.288 216 T C -0.230 174.445 174.700 -0.041 0.000 1.021 216 T CA -0.735 61.337 62.100 -0.047 0.000 1.000 216 T CB 1.666 70.586 68.868 0.087 0.000 1.034 216 T HN 0.303 nan 8.240 nan 0.000 0.467 217 V N 2.334 122.213 119.914 -0.058 0.000 2.843 217 V HA 0.323 4.443 4.120 0.000 0.000 0.305 217 V C 1.997 178.088 176.094 -0.005 0.000 1.120 217 V CA 1.629 63.906 62.300 -0.039 0.000 1.254 217 V CB -0.143 31.653 31.823 -0.044 0.000 0.901 217 V HN 1.569 nan 8.190 nan 0.000 0.503 218 G N 3.128 111.925 108.800 -0.005 0.000 2.284 218 G HA2 -0.254 3.706 3.960 0.000 0.000 0.261 218 G HA3 -0.254 3.706 3.960 0.000 0.000 0.261 218 G C 0.220 175.161 174.900 0.069 0.000 0.997 218 G CA 0.433 45.543 45.100 0.016 0.000 0.621 218 G HN 0.669 nan 8.290 nan 0.000 0.534 219 N N -0.107 118.646 118.700 0.088 0.000 2.592 219 N HA 0.648 5.388 4.740 0.000 0.000 0.292 219 N C 0.130 175.762 175.510 0.203 0.000 1.260 219 N CA -0.523 52.601 53.050 0.124 0.000 0.910 219 N CB 0.911 39.441 38.487 0.072 0.000 1.257 219 N HN 0.334 nan 8.380 nan 0.000 0.569 220 K N -0.242 120.232 120.400 0.122 0.000 2.132 220 K HA 0.317 4.637 4.320 0.000 0.000 0.241 220 K C -0.535 176.082 176.600 0.029 0.000 1.000 220 K CA -0.485 55.816 56.287 0.022 0.000 0.911 220 K CB 0.652 33.109 32.500 -0.071 0.000 1.093 220 K HN 0.376 nan 8.250 nan 0.000 0.460 221 Y N 1.423 121.713 120.300 -0.017 0.000 2.480 221 Y HA -0.013 4.537 4.550 0.000 0.000 0.338 221 Y C 0.437 176.363 175.900 0.043 0.000 1.220 221 Y CA 0.490 58.609 58.100 0.031 0.000 1.430 221 Y CB 0.651 39.115 38.460 0.007 0.000 1.311 221 Y HN 0.425 nan 8.280 nan 0.000 0.575 222 R N 3.675 124.352 120.500 0.294 0.000 2.575 222 R HA 0.561 4.901 4.340 0.000 0.000 0.293 222 R C -2.066 174.415 176.300 0.302 0.000 0.983 222 R CA -0.891 55.350 56.100 0.235 0.000 0.887 222 R CB 1.273 31.678 30.300 0.175 0.000 1.184 222 R HN 0.362 nan 8.270 nan 0.000 0.445 223 I N 3.546 124.250 120.570 0.223 0.000 2.315 223 I HA 0.235 4.405 4.170 0.000 0.000 0.291 223 I C -0.182 176.105 176.117 0.284 0.000 1.006 223 I CA -1.255 60.172 61.300 0.211 0.000 1.265 223 I CB 0.102 38.163 38.000 0.101 0.000 1.387 223 I HN 0.552 nan 8.210 nan 0.000 0.475 224 Y N 5.046 125.368 120.300 0.036 0.000 2.511 224 Y HA 0.048 4.598 4.550 0.000 0.000 0.332 224 Y C 1.164 177.079 175.900 0.026 0.000 1.177 224 Y CA -0.676 57.442 58.100 0.031 0.000 1.422 224 Y CB 0.046 38.512 38.460 0.010 0.000 1.271 224 Y HN 0.554 nan 8.280 nan 0.000 0.550 225 D N 2.664 123.156 120.400 0.153 0.000 2.312 225 D HA 0.004 4.644 4.640 0.000 0.000 0.248 225 D C 0.861 177.225 176.300 0.106 0.000 1.086 225 D CA -0.521 53.537 54.000 0.098 0.000 0.948 225 D CB 1.058 41.892 40.800 0.057 0.000 1.162 225 D HN 0.604 nan 8.370 nan 0.000 0.446 226 Q N 0.748 120.594 119.800 0.077 0.000 2.364 226 Q HA -0.197 4.143 4.340 0.000 0.000 0.207 226 Q C 0.899 176.947 176.000 0.080 0.000 0.970 226 Q CA 1.332 57.181 55.803 0.077 0.000 0.888 226 Q CB -0.144 28.624 28.738 0.050 0.000 0.951 226 Q HN 0.630 nan 8.270 nan 0.000 0.469 227 E N 1.020 121.259 120.200 0.065 0.000 2.046 227 E HA -0.176 4.174 4.350 0.000 0.000 0.190 227 E C 1.844 178.488 176.600 0.074 0.000 0.982 227 E CA 1.123 57.556 56.400 0.054 0.000 0.800 227 E CB -0.031 29.688 29.700 0.031 0.000 0.756 227 E HN 0.572 nan 8.360 nan 0.000 0.449 228 E N 0.798 121.049 120.200 0.087 0.000 2.106 228 E HA -0.147 4.204 4.350 0.000 0.000 0.192 228 E C 2.069 178.847 176.600 0.295 0.000 0.984 228 E CA 0.793 57.265 56.400 0.120 0.000 0.806 228 E CB 0.257 29.974 29.700 0.029 0.000 0.750 228 E HN 0.012 nan 8.360 nan 0.000 0.458 229 V N 0.892 120.979 119.914 0.288 0.000 2.515 229 V HA -0.191 3.929 4.120 0.000 0.000 0.250 229 V C 2.291 178.582 176.094 0.329 0.000 1.058 229 V CA 1.709 64.211 62.300 0.336 0.000 1.064 229 V CB -0.383 31.548 31.823 0.181 0.000 0.675 229 V HN 0.156 nan 8.190 nan 0.000 0.461 230 K N 0.671 121.191 120.400 0.200 0.000 2.097 230 K HA -0.136 4.184 4.320 0.000 0.000 0.206 230 K C 1.964 178.634 176.600 0.116 0.000 1.049 230 K CA 1.237 57.602 56.287 0.129 0.000 0.933 230 K CB -0.174 32.369 32.500 0.071 0.000 0.717 230 K HN 0.350 nan 8.250 nan 0.000 0.442 231 K N -0.658 119.790 120.400 0.079 0.000 2.589 231 K HA -0.116 4.204 4.320 0.000 0.000 0.195 231 K C 0.549 176.986 176.600 -0.272 0.000 1.040 231 K CA 0.768 56.987 56.287 -0.114 0.000 0.950 231 K CB 0.000 32.366 32.500 -0.224 0.000 0.781 231 K HN 0.155 nan 8.250 nan 0.000 0.486 232 F N -0.117 119.850 119.950 0.028 0.000 2.704 232 F HA 0.194 4.721 4.527 0.000 0.000 0.304 232 F C 0.773 176.579 175.800 0.010 0.000 1.094 232 F CA -0.437 57.576 58.000 0.023 0.000 1.275 232 F CB 0.163 39.184 39.000 0.035 0.000 1.073 232 F HN -0.177 nan 8.300 nan 0.000 0.586 233 L N 0.000 121.319 121.223 0.159 0.000 2.949 233 L HA 0.000 4.340 4.340 0.000 0.000 0.249 233 L CA 0.000 54.893 54.840 0.088 0.000 0.813 233 L CB 0.000 42.100 42.059 0.068 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502