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 2cdo_1_B DATA FIRST_RESID 2 DATA SEQUENCE TASXAVEAEN FNAVGGTFSD GQAQPVSVYT VNGNTAINYV NQGDYADYTI DATA SEQUENCE AVAQAGNYTI SYQAGSGVTG GSIEFXVNEN GSWASKTVTA VPNQGWDNFQ DATA SEQUENCE PLNGGSVYLS AGTHQVRLHG AGSNNWQWNL DKFTLSN 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.716 174.700 0.026 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 2 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 3 A N 2.492 125.346 122.820 0.057 0.000 2.407 3 A HA 0.867 5.187 4.320 0.001 0.000 0.248 3 A C 0.677 178.344 177.584 0.139 0.000 1.082 3 A CA -0.016 52.096 52.037 0.125 0.000 0.785 3 A CB 0.759 19.909 19.000 0.250 0.000 1.020 3 A HN 1.599 nan 8.150 nan 0.000 0.489 7 V N 2.964 122.534 119.914 -0.573 0.000 2.531 7 V HA 0.451 4.571 4.120 0.001 0.000 0.301 7 V C -0.359 175.468 176.094 -0.445 0.000 1.034 7 V CA -0.738 61.198 62.300 -0.607 0.000 0.865 7 V CB 1.840 32.995 31.823 -1.113 0.000 0.995 7 V HN 0.870 nan 8.190 nan 0.000 0.424 8 E N 2.753 122.846 120.200 -0.180 0.000 2.316 8 E HA 0.302 4.652 4.350 0.001 0.000 0.275 8 E C 1.044 177.704 176.600 0.101 0.000 1.029 8 E CA 0.145 56.516 56.400 -0.047 0.000 0.871 8 E CB 1.885 31.573 29.700 -0.019 0.000 1.022 8 E HN 0.763 nan 8.360 nan 0.000 0.418 9 A N 4.174 127.101 122.820 0.178 0.000 1.972 9 A HA -0.198 4.122 4.320 0.001 0.000 0.219 9 A C 1.693 179.628 177.584 0.584 0.000 1.169 9 A CA 1.319 53.614 52.037 0.429 0.000 0.635 9 A CB -0.276 18.952 19.000 0.380 0.000 0.810 9 A HN 0.631 nan 8.150 nan 0.000 0.446 10 E N 0.074 120.466 120.200 0.319 0.000 2.478 10 E HA -0.116 4.235 4.350 0.001 0.000 0.198 10 E C -0.054 176.493 176.600 -0.089 0.000 1.046 10 E CA 0.653 57.178 56.400 0.209 0.000 0.870 10 E CB -0.489 29.273 29.700 0.104 0.000 0.818 10 E HN 0.475 nan 8.360 nan 0.000 0.527 11 N N 1.353 120.097 118.700 0.074 0.000 2.327 11 N HA 0.102 4.842 4.740 0.001 0.000 0.231 11 N C -0.336 175.184 175.510 0.016 0.000 1.130 11 N CA -0.265 52.760 53.050 -0.041 0.000 0.845 11 N CB -0.412 38.101 38.487 0.044 0.000 1.073 11 N HN 0.197 nan 8.380 nan 0.000 0.496 12 F N -0.423 119.615 119.950 0.148 0.000 2.589 12 F HA 0.126 4.653 4.527 0.001 0.000 0.352 12 F C 1.314 177.040 175.800 -0.123 0.000 1.168 12 F CA -0.595 57.247 58.000 -0.263 0.000 1.353 12 F CB 0.194 38.951 39.000 -0.404 0.000 1.116 12 F HN -0.115 nan 8.300 nan 0.000 0.608 13 N N 1.003 119.752 118.700 0.082 0.000 2.171 13 N HA 0.256 4.996 4.740 0.001 0.000 0.184 13 N C -0.118 175.527 175.510 0.225 0.000 1.021 13 N CA 0.852 53.973 53.050 0.120 0.000 0.854 13 N CB 0.041 38.590 38.487 0.102 0.000 0.994 13 N HN 0.772 nan 8.380 nan 0.000 0.426 14 A N 0.109 123.075 122.820 0.243 0.000 2.594 14 A HA 0.599 4.920 4.320 0.001 0.000 0.295 14 A C -1.194 176.306 177.584 -0.140 0.000 1.071 14 A CA -0.721 51.401 52.037 0.143 0.000 0.685 14 A CB 1.118 20.201 19.000 0.138 0.000 1.285 14 A HN -0.042 nan 8.150 nan 0.000 0.405 15 V N -1.330 118.356 119.914 -0.379 0.000 3.040 15 V HA 1.069 5.190 4.120 0.001 0.000 0.312 15 V C 0.148 175.755 176.094 -0.812 0.000 1.115 15 V CA 0.117 61.964 62.300 -0.756 0.000 0.998 15 V CB 1.329 32.598 31.823 -0.924 0.000 1.042 15 V HN 2.138 nan 8.190 nan 0.000 0.433 16 G N -0.501 107.453 108.800 -1.410 0.000 2.706 16 G HA2 0.979 4.939 3.960 0.001 0.000 0.307 16 G HA3 0.979 4.939 3.960 0.001 0.000 0.307 16 G C -0.289 174.215 174.900 -0.661 0.000 1.307 16 G CA -0.095 44.426 45.100 -0.964 0.000 0.790 16 G HN 2.230 nan 8.290 nan 0.000 0.503 17 G N -2.551 106.142 108.800 -0.178 0.000 2.333 17 G HA2 0.495 4.455 3.960 0.001 0.000 0.330 17 G HA3 0.495 4.455 3.960 0.001 0.000 0.330 17 G C 0.398 175.300 174.900 0.004 0.000 1.465 17 G CA 0.819 45.904 45.100 -0.026 0.000 0.996 17 G HN 1.688 nan 8.290 nan 0.000 0.655 18 T N -1.724 112.854 114.554 0.040 0.000 3.037 18 T HA 0.320 4.671 4.350 0.001 0.000 0.252 18 T C 1.048 175.761 174.700 0.021 0.000 1.073 18 T CA 0.435 62.550 62.100 0.026 0.000 1.091 18 T CB 0.049 68.936 68.868 0.031 0.000 0.935 18 T HN 0.873 nan 8.240 nan 0.000 0.488 19 F N 3.958 123.832 119.950 -0.127 0.000 2.578 19 F HA 0.344 4.872 4.527 0.000 0.000 0.376 19 F C 0.059 175.766 175.800 -0.155 0.000 1.085 19 F CA -0.525 57.377 58.000 -0.162 0.000 1.260 19 F CB 0.472 39.322 39.000 -0.251 0.000 1.095 19 F HN 0.014 nan 8.300 nan 0.000 0.573 20 S N 4.997 120.408 115.700 -0.481 0.000 2.405 20 S HA 0.095 4.565 4.470 0.001 0.000 0.291 20 S C 0.181 174.650 174.600 -0.217 0.000 1.137 20 S CA -0.470 57.550 58.200 -0.300 0.000 1.061 20 S CB 0.355 63.366 63.200 -0.315 0.000 1.001 20 S HN 0.659 nan 8.310 nan 0.000 0.507 21 D N 1.230 121.657 120.400 0.044 0.000 2.395 21 D HA 0.230 4.870 4.640 0.001 0.000 0.213 21 D C 1.256 177.600 176.300 0.074 0.000 1.110 21 D CA 0.048 54.158 54.000 0.185 0.000 0.835 21 D CB -0.399 40.553 40.800 0.253 0.000 0.965 21 D HN 0.666 nan 8.370 nan 0.000 0.505 22 G N -0.013 108.775 108.800 -0.019 0.000 2.168 22 G HA2 -0.297 3.663 3.960 0.001 0.000 0.263 22 G HA3 -0.297 3.663 3.960 0.001 0.000 0.263 22 G C 0.151 174.987 174.900 -0.108 0.000 0.977 22 G CA 0.205 45.274 45.100 -0.051 0.000 0.659 22 G HN 0.386 nan 8.290 nan 0.000 0.533 23 Q N -0.816 118.888 119.800 -0.160 0.000 2.221 23 Q HA 0.699 5.039 4.340 0.001 0.000 0.242 23 Q C 1.608 177.525 176.000 -0.139 0.000 0.940 23 Q CA 0.079 55.749 55.803 -0.220 0.000 0.896 23 Q CB 1.267 29.781 28.738 -0.374 0.000 1.226 23 Q HN 0.484 nan 8.270 nan 0.000 0.463 24 A N 1.417 124.166 122.820 -0.119 0.000 1.940 24 A HA -0.146 4.175 4.320 0.001 0.000 0.219 24 A C 0.669 178.210 177.584 -0.072 0.000 1.176 24 A CA 1.494 53.485 52.037 -0.077 0.000 0.631 24 A CB 0.221 19.188 19.000 -0.055 0.000 0.814 24 A HN 0.552 nan 8.150 nan 0.000 0.446 25 Q N -2.064 117.683 119.800 -0.088 0.000 2.399 25 Q HA 0.351 4.692 4.340 0.001 0.000 0.276 25 Q C -2.296 173.624 176.000 -0.134 0.000 1.098 25 Q CA -2.062 53.685 55.803 -0.094 0.000 0.827 25 Q CB 1.407 30.107 28.738 -0.064 0.000 1.386 25 Q HN 0.082 nan 8.270 nan 0.000 0.443 26 P HA -0.002 nan 4.420 nan 0.000 0.233 26 P C 0.033 177.208 177.300 -0.209 0.000 1.167 26 P CA 0.627 63.618 63.100 -0.180 0.000 0.770 26 P CB 0.481 32.049 31.700 -0.221 0.000 0.837 27 V N -1.059 118.713 119.914 -0.236 0.000 2.888 27 V HA 0.368 4.488 4.120 0.001 0.000 0.309 27 V C -0.137 175.893 176.094 -0.107 0.000 1.114 27 V CA -0.473 61.703 62.300 -0.208 0.000 0.940 27 V CB 2.409 34.008 31.823 -0.373 0.000 1.021 27 V HN -0.149 nan 8.190 nan 0.000 0.426 28 S N 1.783 117.505 115.700 0.038 0.000 2.689 28 S HA 0.838 5.308 4.470 0.001 0.000 0.306 28 S C -0.800 173.951 174.600 0.252 0.000 1.104 28 S CA -0.685 57.588 58.200 0.122 0.000 0.973 28 S CB 2.228 65.480 63.200 0.087 0.000 1.121 28 S HN 0.476 nan 8.310 nan 0.000 0.523 29 V N 2.203 122.285 119.914 0.281 0.000 2.604 29 V HA 0.664 4.784 4.120 0.001 0.000 0.305 29 V C -1.044 175.283 176.094 0.389 0.000 1.043 29 V CA -0.630 61.876 62.300 0.344 0.000 0.888 29 V CB 0.996 32.982 31.823 0.272 0.000 0.995 29 V HN 0.938 nan 8.190 nan 0.000 0.429 30 Y N 1.162 121.559 120.300 0.162 0.000 2.655 30 Y HA 0.848 5.399 4.550 0.001 0.000 0.336 30 Y C -0.753 175.233 175.900 0.143 0.000 1.154 30 Y CA -0.889 57.297 58.100 0.143 0.000 1.055 30 Y CB 2.176 40.727 38.460 0.152 0.000 1.295 30 Y HN 0.414 nan 8.280 nan 0.000 0.465 31 T N 2.507 116.992 114.554 -0.115 0.000 2.848 31 T HA 0.579 4.930 4.350 0.001 0.000 0.285 31 T C -1.776 172.813 174.700 -0.185 0.000 0.995 31 T CA -0.726 61.252 62.100 -0.203 0.000 0.970 31 T CB 1.525 70.367 68.868 -0.043 0.000 0.976 31 T HN 0.752 nan 8.240 nan 0.000 0.441 32 V N 4.294 124.093 119.914 -0.192 0.000 2.777 32 V HA 0.433 4.553 4.120 0.001 0.000 0.306 32 V C -0.874 175.229 176.094 0.015 0.000 1.112 32 V CA -0.655 61.616 62.300 -0.048 0.000 0.917 32 V CB 1.574 33.389 31.823 -0.014 0.000 1.018 32 V HN 0.956 nan 8.190 nan 0.000 0.426 33 N N 4.365 123.082 118.700 0.029 0.000 2.747 33 N HA -0.187 4.553 4.740 0.001 0.000 0.249 33 N C 1.074 176.606 175.510 0.038 0.000 1.107 33 N CA 1.853 54.926 53.050 0.038 0.000 0.707 33 N CB -1.334 37.184 38.487 0.051 0.000 1.054 33 N HN 1.943 nan 8.380 nan 0.000 0.555 34 G N -1.031 107.782 108.800 0.021 0.000 2.175 34 G HA2 -0.373 3.587 3.960 0.001 0.000 0.265 34 G HA3 -0.373 3.587 3.960 0.001 0.000 0.265 34 G C -0.054 174.852 174.900 0.011 0.000 0.979 34 G CA 0.742 45.850 45.100 0.014 0.000 0.663 34 G HN 0.678 nan 8.290 nan 0.000 0.533 35 N N 0.560 119.274 118.700 0.024 0.000 2.438 35 N HA 0.534 5.274 4.740 0.001 0.000 0.282 35 N C -0.242 175.227 175.510 -0.067 0.000 1.037 35 N CA -0.186 52.868 53.050 0.007 0.000 0.942 35 N CB 1.231 39.784 38.487 0.110 0.000 1.136 35 N HN 0.091 nan 8.380 nan 0.000 0.481 36 T N 1.376 115.879 114.554 -0.085 0.000 2.837 36 T HA 0.723 5.073 4.350 0.001 0.000 0.285 36 T C -0.266 174.371 174.700 -0.105 0.000 0.984 36 T CA -0.459 61.586 62.100 -0.092 0.000 1.049 36 T CB 1.235 70.086 68.868 -0.028 0.000 0.947 36 T HN 0.601 nan 8.240 nan 0.000 0.472 37 A N 2.414 125.201 122.820 -0.055 0.000 2.602 37 A HA 0.816 5.136 4.320 0.001 0.000 0.290 37 A C -0.842 176.940 177.584 0.331 0.000 1.114 37 A CA -1.045 51.015 52.037 0.039 0.000 0.683 37 A CB 0.989 19.926 19.000 -0.106 0.000 1.281 37 A HN 0.950 nan 8.150 nan 0.000 0.416 38 I N -0.173 120.627 120.570 0.384 0.000 2.440 38 I HA 0.728 4.899 4.170 0.001 0.000 0.294 38 I C -0.220 176.141 176.117 0.406 0.000 0.995 38 I CA -0.644 60.903 61.300 0.413 0.000 1.306 38 I CB 1.418 39.635 38.000 0.361 0.000 1.407 38 I HN 0.792 nan 8.210 nan 0.000 0.501 39 N N 2.713 121.566 118.700 0.255 0.000 3.278 39 N HA 0.330 5.071 4.740 0.001 0.000 0.307 39 N C -0.473 175.050 175.510 0.022 0.000 1.551 39 N CA -1.090 51.965 53.050 0.008 0.000 0.794 39 N CB 0.118 38.354 38.487 -0.419 0.000 1.770 39 N HN 0.797 nan 8.380 nan 0.000 0.612 40 Y N -1.986 118.212 120.300 -0.170 0.000 3.491 40 Y HA -0.161 4.389 4.550 0.000 0.000 0.215 40 Y C -0.414 175.324 175.900 -0.271 0.000 1.219 40 Y CA 0.350 58.392 58.100 -0.097 0.000 1.485 40 Y CB -1.724 36.691 38.460 -0.077 0.000 1.450 40 Y HN 0.339 nan 8.280 nan 0.000 0.603 41 V N 1.688 121.434 119.914 -0.281 0.000 2.368 41 V HA 0.230 4.351 4.120 0.001 0.000 0.266 41 V C 0.531 176.241 176.094 -0.640 0.000 1.045 41 V CA -0.766 61.217 62.300 -0.528 0.000 0.899 41 V CB 0.973 32.277 31.823 -0.866 0.000 1.006 41 V HN 0.281 nan 8.190 nan 0.000 0.470 42 N N 2.804 121.084 118.700 -0.700 0.000 2.518 42 N HA 0.267 5.008 4.740 0.001 0.000 0.284 42 N C -0.201 174.912 175.510 -0.661 0.000 1.230 42 N CA -0.735 51.763 53.050 -0.921 0.000 0.941 42 N CB 1.304 38.996 38.487 -1.325 0.000 1.219 42 N HN 0.690 nan 8.380 nan 0.000 0.560 43 Q N -0.012 119.421 119.800 -0.611 0.000 2.269 43 Q HA 0.092 4.432 4.340 0.001 0.000 0.300 43 Q C 0.713 176.584 176.000 -0.215 0.000 1.070 43 Q CA 1.141 56.736 55.803 -0.346 0.000 0.957 43 Q CB -0.103 28.495 28.738 -0.233 0.000 1.131 43 Q HN 0.893 nan 8.270 nan 0.000 0.377 44 G N 3.649 112.348 108.800 -0.168 0.000 2.225 44 G HA2 -0.229 3.732 3.960 0.001 0.000 0.254 44 G HA3 -0.229 3.732 3.960 0.001 0.000 0.254 44 G C -0.221 174.763 174.900 0.140 0.000 0.988 44 G CA 0.159 45.318 45.100 0.099 0.000 0.625 44 G HN 0.695 nan 8.290 nan 0.000 0.527 45 D N 0.035 120.386 120.400 -0.082 0.000 2.361 45 D HA 0.582 5.222 4.640 0.001 0.000 0.239 45 D C 0.409 176.723 176.300 0.024 0.000 1.200 45 D CA 1.036 54.955 54.000 -0.135 0.000 0.915 45 D CB 0.503 41.103 40.800 -0.334 0.000 1.170 45 D HN 0.724 nan 8.370 nan 0.000 0.444 46 Y N -2.374 117.858 120.300 -0.112 0.000 2.624 46 Y HA 0.674 5.225 4.550 0.001 0.000 0.334 46 Y C -1.820 173.981 175.900 -0.165 0.000 1.155 46 Y CA -1.460 56.591 58.100 -0.082 0.000 1.046 46 Y CB 0.871 39.262 38.460 -0.115 0.000 1.316 46 Y HN 0.369 nan 8.280 nan 0.000 0.457 47 A N 1.845 124.678 122.820 0.021 0.000 2.422 47 A HA 0.711 5.031 4.320 0.001 0.000 0.302 47 A C -1.857 175.674 177.584 -0.087 0.000 1.041 47 A CA -0.687 51.256 52.037 -0.157 0.000 0.708 47 A CB 1.305 20.255 19.000 -0.084 0.000 1.257 47 A HN 0.700 nan 8.150 nan 0.000 0.414 48 D N 0.492 120.764 120.400 -0.215 0.000 2.185 48 D HA 0.668 5.308 4.640 0.001 0.000 0.247 48 D C -1.231 174.836 176.300 -0.388 0.000 1.027 48 D CA 0.569 54.501 54.000 -0.115 0.000 0.861 48 D CB 1.141 42.014 40.800 0.123 0.000 1.202 48 D HN 0.395 nan 8.370 nan 0.000 0.453 49 Y N -0.452 120.003 120.300 0.258 0.000 2.576 49 Y HA 0.467 5.017 4.550 0.001 0.000 0.346 49 Y C 0.325 176.358 175.900 0.222 0.000 1.018 49 Y CA -0.828 57.430 58.100 0.264 0.000 1.050 49 Y CB 2.144 40.819 38.460 0.358 0.000 1.280 49 Y HN 0.044 nan 8.280 nan 0.000 0.474 50 T N 3.594 118.346 114.554 0.330 0.000 2.823 50 T HA 0.726 5.076 4.350 0.001 0.000 0.279 50 T C -0.782 174.039 174.700 0.202 0.000 0.998 50 T CA -0.503 61.733 62.100 0.226 0.000 0.994 50 T CB 0.577 69.533 68.868 0.146 0.000 0.960 50 T HN 0.355 nan 8.240 nan 0.000 0.448 51 I N 1.924 122.604 120.570 0.183 0.000 2.569 51 I HA 0.606 4.776 4.170 0.001 0.000 0.290 51 I C -0.273 175.912 176.117 0.114 0.000 1.088 51 I CA -1.196 60.180 61.300 0.126 0.000 1.047 51 I CB 1.958 40.037 38.000 0.132 0.000 1.237 51 I HN 0.670 nan 8.210 nan 0.000 0.421 52 A N 5.969 128.821 122.820 0.054 0.000 2.305 52 A HA 0.788 5.108 4.320 0.001 0.000 0.322 52 A C -0.747 176.847 177.584 0.017 0.000 1.187 52 A CA -0.458 51.604 52.037 0.042 0.000 0.825 52 A CB 1.157 20.166 19.000 0.016 0.000 1.164 52 A HN 0.434 nan 8.150 nan 0.000 0.498 53 V N 2.719 122.660 119.914 0.046 0.000 2.350 53 V HA 0.433 4.553 4.120 0.001 0.000 0.285 53 V C 1.083 177.199 176.094 0.036 0.000 1.014 53 V CA 0.243 62.542 62.300 -0.002 0.000 0.831 53 V CB 0.880 32.717 31.823 0.024 0.000 1.000 53 V HN 1.151 nan 8.190 nan 0.000 0.433 54 A N 4.160 127.000 122.820 0.033 0.000 1.898 54 A HA 0.083 4.403 4.320 0.001 0.000 0.214 54 A C 0.901 178.522 177.584 0.062 0.000 1.183 54 A CA 0.950 53.013 52.037 0.043 0.000 0.622 54 A CB 0.113 19.135 19.000 0.036 0.000 0.824 54 A HN 0.678 nan 8.150 nan 0.000 0.444 55 Q N -0.584 119.273 119.800 0.096 0.000 2.330 55 Q HA 0.596 4.937 4.340 0.001 0.000 0.269 55 Q C -0.638 175.434 176.000 0.121 0.000 1.022 55 Q CA -0.334 55.526 55.803 0.095 0.000 0.796 55 Q CB 1.640 30.423 28.738 0.076 0.000 1.271 55 Q HN 0.352 nan 8.270 nan 0.000 0.450 56 A N 1.473 124.337 122.820 0.073 0.000 2.531 56 A HA 0.582 4.902 4.320 0.001 0.000 0.236 56 A C 0.576 178.125 177.584 -0.059 0.000 1.062 56 A CA 1.124 53.159 52.037 -0.003 0.000 0.760 56 A CB 0.054 19.099 19.000 0.076 0.000 0.995 56 A HN 0.846 nan 8.150 nan 0.000 0.501 57 G N 0.725 109.338 108.800 -0.311 0.000 2.320 57 G HA2 0.367 4.328 3.960 0.001 0.000 0.296 57 G HA3 0.367 4.328 3.960 0.001 0.000 0.296 57 G C -1.438 173.237 174.900 -0.374 0.000 1.306 57 G CA -0.720 44.218 45.100 -0.270 0.000 0.836 57 G HN 0.860 nan 8.290 nan 0.000 0.517 58 N N -0.505 118.057 118.700 -0.229 0.000 2.426 58 N HA 0.613 5.354 4.740 0.001 0.000 0.275 58 N C -1.538 173.735 175.510 -0.396 0.000 1.019 58 N CA -0.257 52.721 53.050 -0.121 0.000 0.941 58 N CB 0.540 39.032 38.487 0.009 0.000 1.123 58 N HN 0.377 nan 8.380 nan 0.000 0.486 59 Y N 0.765 121.008 120.300 -0.095 0.000 2.335 59 Y HA 0.269 4.819 4.550 0.001 0.000 0.338 59 Y C 0.671 176.486 175.900 -0.142 0.000 0.977 59 Y CA -0.838 57.194 58.100 -0.112 0.000 1.114 59 Y CB 1.387 39.771 38.460 -0.126 0.000 1.182 59 Y HN 0.404 nan 8.280 nan 0.000 0.463 60 T N 1.634 116.179 114.554 -0.015 0.000 2.907 60 T HA 0.594 4.944 4.350 0.001 0.000 0.298 60 T C -0.230 174.404 174.700 -0.111 0.000 1.017 60 T CA -0.551 61.503 62.100 -0.076 0.000 1.118 60 T CB 0.549 69.375 68.868 -0.070 0.000 0.948 60 T HN 0.429 nan 8.240 nan 0.000 0.531 61 I N 2.306 122.742 120.570 -0.224 0.000 2.359 61 I HA 0.453 4.623 4.170 0.001 0.000 0.294 61 I C 0.418 176.329 176.117 -0.343 0.000 0.987 61 I CA -0.500 60.592 61.300 -0.348 0.000 1.225 61 I CB 1.778 39.406 38.000 -0.620 0.000 1.366 61 I HN 0.650 nan 8.210 nan 0.000 0.466 62 S N 5.261 120.780 115.700 -0.302 0.000 2.532 62 S HA 0.641 5.111 4.470 0.001 0.000 0.299 62 S C -1.113 173.345 174.600 -0.236 0.000 1.105 62 S CA -0.427 57.633 58.200 -0.233 0.000 1.018 62 S CB 0.655 63.805 63.200 -0.082 0.000 1.021 62 S HN 0.328 nan 8.310 nan 0.000 0.483 63 Y N 1.750 122.074 120.300 0.040 0.000 2.457 63 Y HA 0.516 5.066 4.550 0.000 0.000 0.333 63 Y C 0.512 176.441 175.900 0.049 0.000 1.119 63 Y CA -0.905 57.225 58.100 0.049 0.000 1.143 63 Y CB 0.969 39.400 38.460 -0.048 0.000 1.230 63 Y HN 0.384 nan 8.280 nan 0.000 0.469 64 Q N 2.185 122.122 119.800 0.227 0.000 2.509 64 Q HA 0.625 4.966 4.340 0.001 0.000 0.236 64 Q C -0.902 175.226 176.000 0.214 0.000 1.073 64 Q CA -0.370 55.539 55.803 0.176 0.000 0.867 64 Q CB 1.266 30.055 28.738 0.085 0.000 1.181 64 Q HN 0.770 nan 8.270 nan 0.000 0.526 65 A N 0.780 123.769 122.820 0.282 0.000 2.413 65 A HA 0.983 5.303 4.320 0.001 0.000 0.307 65 A C -0.215 177.603 177.584 0.389 0.000 1.087 65 A CA -0.378 51.842 52.037 0.305 0.000 0.750 65 A CB 1.896 20.925 19.000 0.049 0.000 1.296 65 A HN 0.547 nan 8.150 nan 0.000 0.423 66 G N -0.804 108.264 108.800 0.447 0.000 2.672 66 G HA2 0.658 4.618 3.960 0.001 0.000 0.292 66 G HA3 0.658 4.618 3.960 0.001 0.000 0.292 66 G C -0.959 174.042 174.900 0.168 0.000 1.375 66 G CA 0.109 45.335 45.100 0.211 0.000 0.890 66 G HN 1.355 nan 8.290 nan 0.000 0.476 67 S N -1.881 113.740 115.700 -0.132 0.000 2.607 67 S HA 0.682 5.152 4.470 0.001 0.000 0.273 67 S C 0.377 174.342 174.600 -1.058 0.000 1.148 67 S CA 0.271 58.142 58.200 -0.549 0.000 0.833 67 S CB 1.579 64.604 63.200 -0.292 0.000 1.130 67 S HN 1.495 nan 8.310 nan 0.000 0.470 68 G N 0.721 108.205 108.800 -2.192 0.000 3.651 68 G HA2 0.489 4.449 3.960 0.001 0.000 0.279 68 G HA3 0.489 4.449 3.960 0.001 0.000 0.279 68 G C -0.097 174.363 174.900 -0.734 0.000 1.024 68 G CA 0.375 44.540 45.100 -1.557 0.000 0.813 68 G HN 1.267 nan 8.290 nan 0.000 0.518 69 V N -4.010 115.586 119.914 -0.530 0.000 3.181 69 V HA 0.753 4.873 4.120 0.001 0.000 0.308 69 V C -0.354 175.659 176.094 -0.135 0.000 1.214 69 V CA -0.935 61.252 62.300 -0.188 0.000 1.053 69 V CB 1.298 33.124 31.823 0.005 0.000 1.069 69 V HN -0.106 nan 8.190 nan 0.000 0.441 70 T N 1.714 116.231 114.554 -0.060 0.000 2.817 70 T HA 0.629 4.979 4.350 0.001 0.000 0.293 70 T C 0.857 175.556 174.700 -0.002 0.000 0.964 70 T CA 0.921 63.001 62.100 -0.034 0.000 1.085 70 T CB 0.637 69.492 68.868 -0.021 0.000 0.921 70 T HN 2.219 nan 8.240 nan 0.000 0.502 71 G N 2.186 110.990 108.800 0.006 0.000 2.141 71 G HA2 -0.027 3.934 3.960 0.001 0.000 0.164 71 G HA3 -0.027 3.934 3.960 0.001 0.000 0.164 71 G C 0.244 175.169 174.900 0.042 0.000 1.009 71 G CA -0.467 44.646 45.100 0.022 0.000 0.677 71 G HN 1.080 nan 8.290 nan 0.000 0.508 72 G N -0.238 108.602 108.800 0.068 0.000 2.332 72 G HA2 0.675 4.636 3.960 0.001 0.000 0.310 72 G HA3 0.675 4.636 3.960 0.001 0.000 0.310 72 G C -0.286 174.730 174.900 0.192 0.000 1.123 72 G CA 0.423 45.626 45.100 0.171 0.000 0.873 72 G HN 0.841 nan 8.290 nan 0.000 0.460 73 S N 0.457 116.306 115.700 0.248 0.000 2.546 73 S HA 0.492 4.962 4.470 0.001 0.000 0.274 73 S C -0.625 174.038 174.600 0.105 0.000 1.121 73 S CA -0.466 57.791 58.200 0.095 0.000 0.887 73 S CB 1.607 64.836 63.200 0.049 0.000 1.094 73 S HN 0.535 nan 8.310 nan 0.000 0.474 74 I N 2.102 122.515 120.570 -0.262 0.000 2.321 74 I HA 0.347 4.517 4.170 0.001 0.000 0.291 74 I C 0.209 176.257 176.117 -0.115 0.000 0.998 74 I CA -0.301 60.737 61.300 -0.437 0.000 1.227 74 I CB 1.242 38.489 38.000 -1.255 0.000 1.368 74 I HN 0.601 nan 8.210 nan 0.000 0.466 75 E N 6.857 127.087 120.200 0.050 0.000 2.134 75 E HA 0.308 4.659 4.350 0.001 0.000 0.278 75 E C -1.304 175.396 176.600 0.167 0.000 0.959 75 E CA -0.527 55.959 56.400 0.144 0.000 0.783 75 E CB 1.196 31.025 29.700 0.215 0.000 1.095 75 E HN 0.464 nan 8.360 nan 0.000 0.399 79 N N 3.361 121.972 118.700 -0.148 0.000 2.431 79 N HA 0.180 4.920 4.740 0.001 0.000 0.265 79 N C -0.581 174.797 175.510 -0.220 0.000 1.184 79 N CA 0.213 52.895 53.050 -0.614 0.000 0.943 79 N CB 0.897 38.737 38.487 -1.080 0.000 1.080 79 N HN 0.785 nan 8.380 nan 0.000 0.477 80 E N 2.887 122.985 120.200 -0.170 0.000 2.186 80 E HA 0.150 4.500 4.350 0.001 0.000 0.255 80 E C -0.763 175.782 176.600 -0.093 0.000 0.881 80 E CA -0.535 55.830 56.400 -0.059 0.000 0.752 80 E CB 0.382 30.090 29.700 0.015 0.000 1.176 80 E HN 0.592 nan 8.360 nan 0.000 0.421 81 N N 2.436 121.081 118.700 -0.091 0.000 2.705 81 N HA -0.285 4.456 4.740 0.001 0.000 0.255 81 N C 0.617 176.057 175.510 -0.116 0.000 1.008 81 N CA 0.516 53.514 53.050 -0.086 0.000 0.742 81 N CB -0.606 37.853 38.487 -0.047 0.000 0.906 81 N HN 0.955 nan 8.380 nan 0.000 0.541 82 G N -1.537 107.152 108.800 -0.186 0.000 2.176 82 G HA2 -0.252 3.709 3.960 0.001 0.000 0.232 82 G HA3 -0.252 3.709 3.960 0.001 0.000 0.232 82 G C -0.084 174.668 174.900 -0.248 0.000 0.986 82 G CA 0.242 45.221 45.100 -0.201 0.000 0.643 82 G HN 0.875 nan 8.290 nan 0.000 0.522 83 S N -0.765 114.771 115.700 -0.272 0.000 2.557 83 S HA 0.613 5.084 4.470 0.001 0.000 0.291 83 S C -0.637 173.814 174.600 -0.247 0.000 1.116 83 S CA -0.592 57.488 58.200 -0.200 0.000 0.992 83 S CB 0.782 63.935 63.200 -0.077 0.000 1.028 83 S HN 0.446 nan 8.310 nan 0.000 0.484 84 W N 3.535 124.814 121.300 -0.035 0.000 2.356 84 W HA 0.535 5.193 4.660 -0.002 0.000 0.311 84 W C 0.497 177.010 176.519 -0.010 0.000 1.328 84 W CA -0.456 56.867 57.345 -0.038 0.000 1.251 84 W CB 0.735 30.138 29.460 -0.095 0.000 1.280 84 W HN 0.826 nan 8.180 nan 0.000 0.524 85 A N 3.654 126.640 122.820 0.276 0.000 2.258 85 A HA 0.437 4.757 4.320 0.001 0.000 0.316 85 A C -0.037 177.681 177.584 0.223 0.000 1.279 85 A CA -0.568 51.588 52.037 0.198 0.000 0.876 85 A CB 0.816 19.906 19.000 0.150 0.000 1.170 85 A HN 0.435 nan 8.150 nan 0.000 0.520 86 S N 1.815 117.620 115.700 0.176 0.000 2.533 86 S HA 0.214 4.684 4.470 0.001 0.000 0.282 86 S C 0.899 175.609 174.600 0.184 0.000 1.304 86 S CA -0.129 58.174 58.200 0.172 0.000 1.063 86 S CB 0.274 63.552 63.200 0.130 0.000 0.881 86 S HN 0.651 nan 8.310 nan 0.000 0.493 87 K N 2.343 122.884 120.400 0.236 0.000 2.309 87 K HA 0.198 4.518 4.320 0.001 0.000 0.210 87 K C 0.799 177.486 176.600 0.145 0.000 1.114 87 K CA 0.816 57.226 56.287 0.206 0.000 0.912 87 K CB -0.531 32.137 32.500 0.281 0.000 1.198 87 K HN 0.793 nan 8.250 nan 0.000 0.471 88 T N -1.409 113.252 114.554 0.178 0.000 2.896 88 T HA 0.658 5.008 4.350 0.001 0.000 0.297 88 T C -0.747 174.039 174.700 0.144 0.000 1.108 88 T CA -0.801 61.369 62.100 0.116 0.000 1.004 88 T CB 2.145 71.041 68.868 0.047 0.000 1.159 88 T HN -0.188 nan 8.240 nan 0.000 0.499 89 V N 1.830 121.803 119.914 0.099 0.000 2.525 89 V HA 0.631 4.751 4.120 0.001 0.000 0.299 89 V C -0.446 175.680 176.094 0.053 0.000 1.034 89 V CA -0.615 61.735 62.300 0.083 0.000 0.863 89 V CB 1.931 33.800 31.823 0.077 0.000 0.999 89 V HN 1.180 nan 8.190 nan 0.000 0.423 90 T N 4.064 118.630 114.554 0.021 0.000 2.840 90 T HA 0.659 5.010 4.350 0.001 0.000 0.287 90 T C 0.173 174.845 174.700 -0.048 0.000 0.991 90 T CA -0.271 61.834 62.100 0.007 0.000 0.964 90 T CB 1.641 70.549 68.868 0.066 0.000 0.954 90 T HN 0.920 nan 8.240 nan 0.000 0.438 91 A N 3.068 125.879 122.820 -0.016 0.000 2.462 91 A HA 0.540 4.861 4.320 0.001 0.000 0.243 91 A C 0.163 177.725 177.584 -0.037 0.000 1.076 91 A CA -0.334 51.693 52.037 -0.016 0.000 0.773 91 A CB 0.132 19.132 19.000 -0.001 0.000 1.010 91 A HN 0.700 nan 8.150 nan 0.000 0.493 92 V N 5.173 125.068 119.914 -0.032 0.000 2.370 92 V HA 0.289 4.410 4.120 0.001 0.000 0.283 92 V C -2.114 173.963 176.094 -0.027 0.000 1.023 92 V CA -1.397 60.879 62.300 -0.040 0.000 0.857 92 V CB 1.081 32.889 31.823 -0.025 0.000 0.985 92 V HN 0.819 nan 8.190 nan 0.000 0.443 93 P HA 0.048 nan 4.420 nan 0.000 0.266 93 P C -0.368 176.881 177.300 -0.085 0.000 1.195 93 P CA -0.044 63.030 63.100 -0.044 0.000 0.768 93 P CB 0.320 32.004 31.700 -0.027 0.000 0.838 94 N N 2.546 121.180 118.700 -0.111 0.000 2.521 94 N HA 0.049 4.790 4.740 0.001 0.000 0.236 94 N C -0.248 175.168 175.510 -0.157 0.000 1.067 94 N CA 0.132 53.073 53.050 -0.182 0.000 0.939 94 N CB -0.070 38.307 38.487 -0.184 0.000 1.201 94 N HN 0.298 nan 8.380 nan 0.000 0.511 95 Q N 1.780 121.482 119.800 -0.162 0.000 2.084 95 Q HA 0.350 4.690 4.340 0.001 0.000 0.230 95 Q C -0.306 175.608 176.000 -0.143 0.000 0.806 95 Q CA -0.475 55.254 55.803 -0.123 0.000 1.083 95 Q CB 0.948 29.641 28.738 -0.076 0.000 1.208 95 Q HN 0.679 nan 8.270 nan 0.000 0.462 96 G N -0.114 108.553 108.800 -0.222 0.000 3.069 96 G HA2 -0.178 3.782 3.960 0.001 0.000 0.686 96 G HA3 -0.178 3.782 3.960 0.001 0.000 0.686 96 G C -0.459 174.334 174.900 -0.178 0.000 1.161 96 G CA -0.986 43.995 45.100 -0.200 0.000 0.804 96 G HN 0.357 nan 8.290 nan 0.000 0.608 97 W N 0.154 121.397 121.300 -0.094 0.000 2.364 97 W HA 0.035 4.695 4.660 0.000 0.000 0.281 97 W C 1.730 178.162 176.519 -0.145 0.000 1.219 97 W CA 1.237 58.535 57.345 -0.078 0.000 1.220 97 W CB 0.248 29.643 29.460 -0.107 0.000 1.127 97 W HN 0.561 nan 8.180 nan 0.000 0.556 98 D N -1.422 118.966 120.400 -0.020 0.000 2.398 98 D HA -0.023 4.618 4.640 0.001 0.000 0.210 98 D C 0.048 175.935 176.300 -0.689 0.000 1.094 98 D CA 0.393 54.203 54.000 -0.316 0.000 0.839 98 D CB -0.353 40.424 40.800 -0.039 0.000 0.963 98 D HN -0.017 nan 8.370 nan 0.000 0.506 99 N N 1.121 119.552 118.700 -0.448 0.000 3.083 99 N HA 0.036 4.776 4.740 0.001 0.000 0.260 99 N C -1.130 174.236 175.510 -0.239 0.000 1.163 99 N CA -0.348 52.527 53.050 -0.292 0.000 1.060 99 N CB -0.505 37.899 38.487 -0.138 0.000 1.345 99 N HN -0.251 nan 8.380 nan 0.000 0.515 100 F N 1.137 121.143 119.950 0.092 0.000 2.495 100 F HA 0.335 4.862 4.527 0.000 0.000 0.365 100 F C 0.967 176.808 175.800 0.067 0.000 1.090 100 F CA -0.075 57.982 58.000 0.095 0.000 1.235 100 F CB 0.659 39.722 39.000 0.105 0.000 1.119 100 F HN 0.154 nan 8.300 nan 0.000 0.562 101 Q N 4.092 124.033 119.800 0.235 0.000 2.423 101 Q HA 0.366 4.706 4.340 0.001 0.000 0.278 101 Q C -2.699 173.383 176.000 0.136 0.000 1.097 101 Q CA -2.254 53.633 55.803 0.141 0.000 0.809 101 Q CB 2.440 31.226 28.738 0.080 0.000 1.391 101 Q HN 0.254 nan 8.270 nan 0.000 0.428 102 P HA 0.101 nan 4.420 nan 0.000 0.267 102 P C -0.771 176.579 177.300 0.084 0.000 1.205 102 P CA -0.233 62.919 63.100 0.087 0.000 0.765 102 P CB 0.541 32.273 31.700 0.054 0.000 0.828 103 L N 3.270 124.558 121.223 0.110 0.000 2.439 103 L HA 0.449 4.790 4.340 0.001 0.000 0.270 103 L C -0.639 176.298 176.870 0.111 0.000 0.972 103 L CA -0.868 54.045 54.840 0.123 0.000 0.836 103 L CB 1.438 43.599 42.059 0.168 0.000 1.255 103 L HN 0.181 nan 8.230 nan 0.000 0.404 104 N N 2.936 121.668 118.700 0.053 0.000 2.420 104 N HA 0.374 5.114 4.740 0.001 0.000 0.262 104 N C 0.858 176.382 175.510 0.024 0.000 1.144 104 N CA 0.708 53.759 53.050 0.001 0.000 0.952 104 N CB 1.451 39.931 38.487 -0.011 0.000 1.081 104 N HN 0.773 nan 8.380 nan 0.000 0.480 105 G N 1.857 110.615 108.800 -0.071 0.000 3.371 105 G HA2 0.448 4.408 3.960 0.001 0.000 0.248 105 G HA3 0.448 4.408 3.960 0.001 0.000 0.248 105 G C 0.746 175.589 174.900 -0.094 0.000 1.161 105 G CA 0.126 45.214 45.100 -0.019 0.000 0.796 105 G HN 1.021 nan 8.290 nan 0.000 0.539 106 G N 0.061 108.805 108.800 -0.093 0.000 2.512 106 G HA2 0.103 4.063 3.960 0.001 0.000 0.240 106 G HA3 0.103 4.063 3.960 0.001 0.000 0.240 106 G C 0.125 174.941 174.900 -0.139 0.000 1.246 106 G CA 0.284 45.331 45.100 -0.089 0.000 0.919 106 G HN 1.651 nan 8.290 nan 0.000 0.577 107 S N -2.060 113.567 115.700 -0.121 0.000 2.595 107 S HA 0.814 5.285 4.470 0.001 0.000 0.281 107 S C -0.914 173.615 174.600 -0.118 0.000 1.117 107 S CA 0.091 58.217 58.200 -0.124 0.000 0.873 107 S CB 2.215 65.377 63.200 -0.064 0.000 1.108 107 S HN 2.292 nan 8.310 nan 0.000 0.477 108 V N 2.056 121.912 119.914 -0.097 0.000 2.668 108 V HA 0.540 4.661 4.120 0.001 0.000 0.304 108 V C -1.850 174.298 176.094 0.090 0.000 1.071 108 V CA -0.768 61.513 62.300 -0.031 0.000 0.894 108 V CB 1.628 33.357 31.823 -0.157 0.000 1.008 108 V HN 1.009 nan 8.190 nan 0.000 0.425 109 Y N 6.942 127.262 120.300 0.033 0.000 2.335 109 Y HA 0.686 5.236 4.550 0.000 0.000 0.331 109 Y C -0.685 175.259 175.900 0.072 0.000 1.094 109 Y CA -0.084 58.055 58.100 0.065 0.000 1.253 109 Y CB 1.007 39.488 38.460 0.035 0.000 1.203 109 Y HN 0.637 nan 8.280 nan 0.000 0.508 110 L N 6.383 127.272 121.223 -0.556 0.000 2.385 110 L HA 0.411 4.751 4.340 0.001 0.000 0.273 110 L C -0.058 176.516 176.870 -0.492 0.000 0.990 110 L CA -1.017 53.564 54.840 -0.432 0.000 0.821 110 L CB 2.129 43.926 42.059 -0.437 0.000 1.279 110 L HN 0.762 nan 8.230 nan 0.000 0.412 111 S N 1.829 117.496 115.700 -0.056 0.000 2.589 111 S HA 0.508 4.979 4.470 0.001 0.000 0.265 111 S C 0.321 175.035 174.600 0.190 0.000 1.342 111 S CA -0.584 57.691 58.200 0.125 0.000 1.005 111 S CB 1.153 64.502 63.200 0.247 0.000 0.909 111 S HN 0.694 nan 8.310 nan 0.000 0.555 112 A N 1.177 124.070 122.820 0.122 0.000 2.488 112 A HA 0.633 4.954 4.320 0.001 0.000 0.249 112 A C 0.994 178.614 177.584 0.059 0.000 1.083 112 A CA 0.327 52.423 52.037 0.098 0.000 0.768 112 A CB -1.048 17.991 19.000 0.065 0.000 1.017 112 A HN 2.127 nan 8.150 nan 0.000 0.496 113 G N 0.474 109.288 108.800 0.023 0.000 2.357 113 G HA2 0.384 4.344 3.960 0.001 0.000 0.289 113 G HA3 0.384 4.344 3.960 0.001 0.000 0.289 113 G C -0.628 174.176 174.900 -0.160 0.000 1.302 113 G CA -0.260 44.778 45.100 -0.104 0.000 0.936 113 G HN 0.932 nan 8.290 nan 0.000 0.513 114 T N 1.000 115.421 114.554 -0.221 0.000 2.799 114 T HA 0.679 5.029 4.350 0.001 0.000 0.286 114 T C -0.581 173.949 174.700 -0.284 0.000 0.973 114 T CA 0.039 62.055 62.100 -0.141 0.000 1.035 114 T CB 0.827 69.655 68.868 -0.065 0.000 0.932 114 T HN 0.555 nan 8.240 nan 0.000 0.469 115 H N 1.326 120.417 119.070 0.035 0.000 2.622 115 H HA 0.459 5.015 4.556 0.000 0.000 0.363 115 H C -0.378 175.005 175.328 0.091 0.000 1.151 115 H CA -0.970 55.109 56.048 0.051 0.000 1.184 115 H CB 1.093 30.898 29.762 0.072 0.000 1.643 115 H HN 0.234 nan 8.280 nan 0.000 0.531 116 Q N 1.749 121.667 119.800 0.196 0.000 2.278 116 Q HA 0.392 4.732 4.340 0.001 0.000 0.257 116 Q C -0.655 175.571 176.000 0.376 0.000 0.928 116 Q CA -0.587 55.363 55.803 0.244 0.000 0.932 116 Q CB 2.153 30.972 28.738 0.134 0.000 1.221 116 Q HN 0.335 nan 8.270 nan 0.000 0.434 117 V N 2.966 123.121 119.914 0.402 0.000 2.555 117 V HA 0.532 4.653 4.120 0.001 0.000 0.302 117 V C -0.136 176.063 176.094 0.175 0.000 1.038 117 V CA -0.819 61.621 62.300 0.234 0.000 0.887 117 V CB 2.231 34.084 31.823 0.050 0.000 0.991 117 V HN 0.632 nan 8.190 nan 0.000 0.434 118 R N 4.432 124.854 120.500 -0.130 0.000 2.534 118 R HA 0.677 5.018 4.340 0.001 0.000 0.301 118 R C -1.707 174.427 176.300 -0.277 0.000 0.961 118 R CA -0.669 55.211 56.100 -0.366 0.000 0.871 118 R CB 1.370 30.970 30.300 -1.166 0.000 1.170 118 R HN 0.695 nan 8.270 nan 0.000 0.446 119 L N 4.375 125.569 121.223 -0.048 0.000 2.272 119 L HA 0.403 4.744 4.340 0.001 0.000 0.289 119 L C -0.548 176.478 176.870 0.260 0.000 1.032 119 L CA -0.918 53.946 54.840 0.040 0.000 0.810 119 L CB 1.294 43.391 42.059 0.063 0.000 1.205 119 L HN 0.655 nan 8.230 nan 0.000 0.422 120 H N 2.132 121.291 119.070 0.150 0.000 2.538 120 H HA 0.480 5.037 4.556 0.001 0.000 0.353 120 H C 0.037 175.558 175.328 0.321 0.000 1.109 120 H CA -0.641 55.504 56.048 0.162 0.000 1.192 120 H CB 2.113 31.879 29.762 0.005 0.000 1.555 120 H HN 0.595 nan 8.280 nan 0.000 0.518 121 G N 2.868 111.547 108.800 -0.202 0.000 2.508 121 G HA2 0.416 4.377 3.960 0.001 0.000 0.301 121 G HA3 0.416 4.377 3.960 0.001 0.000 0.301 121 G C 0.441 175.042 174.900 -0.497 0.000 0.965 121 G CA 0.142 45.100 45.100 -0.238 0.000 1.339 121 G HN 0.833 nan 8.290 nan 0.000 0.455 122 A N 2.490 125.171 122.820 -0.232 0.000 2.267 122 A HA 0.558 4.879 4.320 0.001 0.000 0.213 122 A C 1.587 179.140 177.584 -0.050 0.000 1.192 122 A CA 0.652 52.575 52.037 -0.191 0.000 0.851 122 A CB 0.145 19.150 19.000 0.009 0.000 0.881 122 A HN 0.793 nan 8.150 nan 0.000 0.494 123 G N -0.658 108.131 108.800 -0.018 0.000 2.588 123 G HA2 0.336 4.296 3.960 0.001 0.000 0.278 123 G HA3 0.336 4.296 3.960 0.001 0.000 0.278 123 G C 1.115 176.004 174.900 -0.018 0.000 1.307 123 G CA 0.525 45.629 45.100 0.007 0.000 1.016 123 G HN 0.568 nan 8.290 nan 0.000 0.503 124 S N -1.204 114.495 115.700 -0.002 0.000 2.458 124 S HA 0.031 4.501 4.470 0.001 0.000 0.223 124 S C 1.000 175.593 174.600 -0.012 0.000 1.019 124 S CA -0.113 58.085 58.200 -0.003 0.000 0.937 124 S CB -0.185 63.022 63.200 0.012 0.000 0.788 124 S HN 0.495 nan 8.310 nan 0.000 0.511 125 N N 2.256 120.950 118.700 -0.010 0.000 2.518 125 N HA 0.146 4.887 4.740 0.001 0.000 0.266 125 N C 0.256 175.705 175.510 -0.101 0.000 1.196 125 N CA -0.028 53.022 53.050 -0.001 0.000 0.947 125 N CB 0.561 39.081 38.487 0.056 0.000 1.098 125 N HN 0.115 nan 8.380 nan 0.000 0.450 126 N N 1.737 120.364 118.700 -0.123 0.000 2.132 126 N HA -0.175 4.566 4.740 0.001 0.000 0.191 126 N C -0.388 174.567 175.510 -0.925 0.000 1.015 126 N CA 1.281 54.045 53.050 -0.477 0.000 0.864 126 N CB -0.084 38.216 38.487 -0.311 0.000 1.006 126 N HN 0.518 nan 8.380 nan 0.000 0.430 127 W N 0.423 121.577 121.300 -0.242 0.000 2.469 127 W HA 0.398 5.059 4.660 0.003 0.000 0.320 127 W C 1.299 177.792 176.519 -0.043 0.000 1.086 127 W CA -0.796 56.453 57.345 -0.160 0.000 1.211 127 W CB 1.194 30.696 29.460 0.069 0.000 1.298 127 W HN -0.159 nan 8.180 nan 0.000 0.525 128 Q N 1.965 121.798 119.800 0.055 0.000 2.514 128 Q HA 0.285 4.626 4.340 0.001 0.000 0.191 128 Q C -0.054 176.047 176.000 0.168 0.000 0.968 128 Q CA 0.910 56.635 55.803 -0.130 0.000 0.852 128 Q CB 0.691 28.972 28.738 -0.762 0.000 1.051 128 Q HN 0.672 nan 8.270 nan 0.000 0.604 129 W N -0.369 121.139 121.300 0.346 0.000 3.057 129 W HA 0.500 5.161 4.660 0.000 0.000 0.328 129 W C -1.397 175.363 176.519 0.401 0.000 1.232 129 W CA -0.783 56.772 57.345 0.351 0.000 1.187 129 W CB 0.082 29.603 29.460 0.103 0.000 1.417 129 W HN -0.063 nan 8.180 nan 0.000 0.569 130 N N 1.113 120.319 118.700 0.844 0.000 2.384 130 N HA 0.748 5.488 4.740 0.001 0.000 0.301 130 N C -1.657 174.310 175.510 0.762 0.000 1.133 130 N CA -0.670 52.836 53.050 0.760 0.000 0.853 130 N CB 2.220 41.216 38.487 0.848 0.000 1.241 130 N HN 0.476 nan 8.380 nan 0.000 0.502 131 L N 0.993 122.553 121.223 0.562 0.000 2.470 131 L HA 0.368 4.709 4.340 0.001 0.000 0.268 131 L C 0.371 177.233 176.870 -0.013 0.000 0.964 131 L CA -0.344 54.667 54.840 0.284 0.000 0.839 131 L CB 1.857 44.124 42.059 0.348 0.000 1.276 131 L HN 0.490 nan 8.230 nan 0.000 0.403 132 D N 2.833 123.007 120.400 -0.377 0.000 2.197 132 D HA 0.074 4.715 4.640 0.001 0.000 0.212 132 D C -0.111 176.116 176.300 -0.122 0.000 0.963 132 D CA 1.442 55.146 54.000 -0.493 0.000 0.864 132 D CB 0.544 40.852 40.800 -0.821 0.000 1.009 132 D HN 0.675 nan 8.370 nan 0.000 0.479 133 K N -1.886 118.507 120.400 -0.011 0.000 2.672 133 K HA 0.435 4.755 4.320 0.001 0.000 0.295 133 K C -1.381 175.336 176.600 0.195 0.000 1.042 133 K CA -1.032 55.280 56.287 0.041 0.000 0.869 133 K CB 0.978 33.441 32.500 -0.061 0.000 1.541 133 K HN 0.031 nan 8.250 nan 0.000 0.396 134 F N -1.816 118.103 119.950 -0.051 0.000 2.631 134 F HA 0.732 5.260 4.527 0.001 0.000 0.308 134 F C -1.547 174.200 175.800 -0.088 0.000 1.097 134 F CA -0.704 57.264 58.000 -0.053 0.000 0.952 134 F CB 2.422 41.422 39.000 -0.001 0.000 1.307 134 F HN 0.450 nan 8.300 nan 0.000 0.450 135 T N 3.212 117.758 114.554 -0.013 0.000 2.886 135 T HA 0.608 4.959 4.350 0.001 0.000 0.292 135 T C -1.015 173.671 174.700 -0.022 0.000 1.012 135 T CA -0.608 61.433 62.100 -0.098 0.000 0.982 135 T CB 1.800 70.623 68.868 -0.075 0.000 1.018 135 T HN 0.644 nan 8.240 nan 0.000 0.451 136 L N 2.419 123.625 121.223 -0.029 0.000 2.322 136 L HA 0.684 5.025 4.340 0.001 0.000 0.281 136 L C -0.150 176.785 176.870 0.109 0.000 1.014 136 L CA -0.561 54.290 54.840 0.019 0.000 0.815 136 L CB 1.722 43.745 42.059 -0.061 0.000 1.247 136 L HN 0.613 nan 8.230 nan 0.000 0.421 137 S N 2.023 117.831 115.700 0.180 0.000 2.536 137 S HA 0.513 4.984 4.470 0.001 0.000 0.287 137 S C -0.818 173.825 174.600 0.072 0.000 1.101 137 S CA -0.788 57.501 58.200 0.148 0.000 0.950 137 S CB 2.183 65.402 63.200 0.031 0.000 1.056 137 S HN 0.642 nan 8.310 nan 0.000 0.481 138 N N 0.000 118.669 118.700 -0.051 0.000 1.763 138 N HA 0.000 4.740 4.740 0.001 0.000 0.220 138 N CA 0.000 52.843 53.050 -0.344 0.000 0.885 138 N CB 0.000 38.016 38.487 -0.785 0.000 1.341 138 N HN 0.000 nan 8.380 nan 0.000 0.667