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 2b2t_1_C DATA FIRST_RESID 12 DATA SEQUENCE EFETIERFXD CRIGRKGATG ATTTIYAVEA DGDPNAGFEK NKEPGEIQYL DATA SEQUENCE IKWKGWSHIH NTWETEETLK QQNVRGXKKL DNYKKK 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.765 176.600 0.275 0.000 1.382 12 E CA 0.000 56.504 56.400 0.173 0.000 0.976 12 E CB 0.000 29.759 29.700 0.098 0.000 0.812 13 F N 2.128 122.091 119.950 0.021 0.000 2.313 13 F HA 0.233 4.760 4.527 -0.001 0.000 0.369 13 F C 1.161 176.992 175.800 0.050 0.000 1.109 13 F CA -0.609 57.410 58.000 0.032 0.000 1.132 13 F CB 0.764 39.788 39.000 0.041 0.000 1.291 13 F HN 0.070 nan 8.300 nan 0.000 0.496 14 E N 1.822 122.091 120.200 0.114 0.000 2.438 14 E HA 0.129 4.479 4.350 -0.001 0.000 0.261 14 E C -0.219 176.544 176.600 0.272 0.000 1.103 14 E CA 0.407 56.875 56.400 0.114 0.000 0.959 14 E CB 0.668 30.271 29.700 -0.162 0.000 0.958 14 E HN 0.413 nan 8.360 nan 0.000 0.447 15 T N 1.751 116.534 114.554 0.382 0.000 2.893 15 T HA 0.409 4.759 4.350 -0.001 0.000 0.293 15 T C 0.107 175.026 174.700 0.365 0.000 1.027 15 T CA -0.734 61.576 62.100 0.350 0.000 0.988 15 T CB 1.031 70.032 68.868 0.221 0.000 1.043 15 T HN 0.189 nan 8.240 nan 0.000 0.461 16 I N 3.281 123.939 120.570 0.146 0.000 2.352 16 I HA 0.219 4.389 4.170 -0.001 0.000 0.290 16 I C 1.426 177.497 176.117 -0.077 0.000 1.036 16 I CA -0.015 61.196 61.300 -0.147 0.000 1.336 16 I CB 1.074 38.965 38.000 -0.181 0.000 1.407 16 I HN 0.960 nan 8.210 nan 0.000 0.497 17 E N 6.596 126.711 120.200 -0.141 0.000 2.447 17 E HA 0.210 4.560 4.350 -0.001 0.000 0.204 17 E C 0.361 176.904 176.600 -0.095 0.000 0.977 17 E CA -0.067 56.289 56.400 -0.072 0.000 0.950 17 E CB 1.046 30.720 29.700 -0.043 0.000 0.975 17 E HN 0.578 nan 8.360 nan 0.000 0.496 18 R N -0.464 119.916 120.500 -0.201 0.000 2.728 18 R HA 0.292 4.631 4.340 -0.001 0.000 0.259 18 R C -1.687 174.417 176.300 -0.327 0.000 1.057 18 R CA -0.584 55.425 56.100 -0.152 0.000 0.908 18 R CB 0.984 31.213 30.300 -0.118 0.000 1.259 18 R HN 0.024 nan 8.270 nan 0.000 0.472 22 C N 0.588 120.161 119.300 0.455 0.000 3.170 22 C HA 0.958 5.417 4.460 -0.001 0.000 0.319 22 C C -1.544 173.700 174.990 0.423 0.000 1.260 22 C CA -0.206 59.145 59.018 0.556 0.000 1.374 22 C CB 1.407 29.506 27.740 0.600 0.000 1.739 22 C HN 0.795 nan 8.230 nan 0.000 0.479 23 R N 2.210 122.845 120.500 0.225 0.000 2.774 23 R HA 0.646 4.986 4.340 -0.001 0.000 0.279 23 R C -2.105 174.126 176.300 -0.115 0.000 1.022 23 R CA -0.645 55.453 56.100 -0.002 0.000 0.855 23 R CB 0.367 30.526 30.300 -0.235 0.000 1.279 23 R HN 0.662 nan 8.270 nan 0.000 0.485 24 I N -0.210 120.300 120.570 -0.100 0.000 2.330 24 I HA 0.831 5.000 4.170 -0.001 0.000 0.289 24 I C 0.079 176.028 176.117 -0.279 0.000 1.001 24 I CA -0.317 60.927 61.300 -0.094 0.000 1.193 24 I CB 1.571 39.614 38.000 0.071 0.000 1.345 24 I HN 0.813 nan 8.210 nan 0.000 0.461 25 G N 4.103 112.535 108.800 -0.613 0.000 2.694 25 G HA2 0.562 4.521 3.960 -0.001 0.000 0.290 25 G HA3 0.562 4.521 3.960 -0.001 0.000 0.290 25 G C -1.170 172.880 174.900 -1.416 0.000 1.386 25 G CA -1.456 42.854 45.100 -1.315 0.000 0.872 25 G HN 0.817 nan 8.290 nan 0.000 0.475 26 R N 0.419 119.888 120.500 -1.719 0.000 2.587 26 R HA -0.007 4.332 4.340 -0.001 0.000 0.268 26 R C 0.049 176.148 176.300 -0.334 0.000 0.978 26 R CA 0.447 56.165 56.100 -0.637 0.000 1.097 26 R CB 0.249 30.401 30.300 -0.248 0.000 0.917 26 R HN 0.366 nan 8.270 nan 0.000 0.414 27 K N 2.325 122.643 120.400 -0.137 0.000 2.416 27 K HA 0.056 4.376 4.320 -0.001 0.000 0.283 27 K C 0.745 177.297 176.600 -0.081 0.000 1.037 27 K CA 1.070 57.303 56.287 -0.091 0.000 0.995 27 K CB 0.825 33.307 32.500 -0.029 0.000 0.938 27 K HN 0.922 nan 8.250 nan 0.000 0.475 28 G N 1.872 110.624 108.800 -0.079 0.000 2.213 28 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.226 28 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.226 28 G C 0.305 175.161 174.900 -0.072 0.000 0.992 28 G CA -0.069 44.995 45.100 -0.059 0.000 0.632 28 G HN 0.697 nan 8.290 nan 0.000 0.511 29 A N 1.306 124.052 122.820 -0.123 0.000 3.077 29 A HA 0.645 4.965 4.320 -0.001 0.000 0.255 29 A C 0.887 178.420 177.584 -0.085 0.000 1.728 29 A CA 1.483 53.438 52.037 -0.138 0.000 1.383 29 A CB -0.856 17.994 19.000 -0.250 0.000 1.097 29 A HN 1.751 nan 8.150 nan 0.000 0.634 30 T N -3.208 111.334 114.554 -0.021 0.000 2.843 30 T HA 0.813 5.163 4.350 -0.001 0.000 0.302 30 T C 0.189 174.912 174.700 0.038 0.000 1.232 30 T CA -0.001 62.129 62.100 0.049 0.000 1.009 30 T CB 1.395 70.292 68.868 0.048 0.000 1.254 30 T HN 2.112 nan 8.240 nan 0.000 0.504 31 G N 0.435 109.274 108.800 0.064 0.000 2.587 31 G HA2 0.294 4.254 3.960 -0.001 0.000 0.212 31 G HA3 0.294 4.254 3.960 -0.001 0.000 0.212 31 G C 0.967 175.855 174.900 -0.020 0.000 1.327 31 G CA 0.298 45.406 45.100 0.014 0.000 0.898 31 G HN 1.803 nan 8.290 nan 0.000 0.551 32 A N -1.146 121.635 122.820 -0.064 0.000 1.927 32 A HA -0.030 4.290 4.320 -0.001 0.000 0.220 32 A C 2.773 180.298 177.584 -0.098 0.000 1.185 32 A CA 4.011 55.992 52.037 -0.094 0.000 0.639 32 A CB -1.473 17.476 19.000 -0.085 0.000 0.820 32 A HN 2.570 nan 8.150 nan 0.000 0.451 33 T N -2.422 112.094 114.554 -0.063 0.000 3.077 33 T HA -0.075 4.275 4.350 -0.001 0.000 0.269 33 T C 1.241 175.905 174.700 -0.060 0.000 1.146 33 T CA 1.829 63.892 62.100 -0.060 0.000 1.091 33 T CB -0.963 67.882 68.868 -0.040 0.000 0.892 33 T HN 0.689 nan 8.240 nan 0.000 0.533 34 T N -0.513 114.018 114.554 -0.039 0.000 3.092 34 T HA 0.201 4.551 4.350 -0.001 0.000 0.258 34 T C 0.785 175.465 174.700 -0.032 0.000 1.031 34 T CA -0.052 62.065 62.100 0.029 0.000 0.925 34 T CB -0.441 68.541 68.868 0.190 0.000 1.036 34 T HN 0.579 nan 8.240 nan 0.000 0.544 35 T N 0.389 114.811 114.554 -0.220 0.000 2.918 35 T HA 0.339 4.689 4.350 -0.001 0.000 0.302 35 T C 1.370 175.831 174.700 -0.398 0.000 1.045 35 T CA -0.898 60.947 62.100 -0.425 0.000 1.114 35 T CB 0.713 68.968 68.868 -1.021 0.000 0.965 35 T HN -0.000 nan 8.240 nan 0.000 0.540 36 I N 2.283 122.694 120.570 -0.266 0.000 2.248 36 I HA -0.183 3.986 4.170 -0.001 0.000 0.248 36 I C 1.892 177.956 176.117 -0.088 0.000 1.107 36 I CA 1.875 63.111 61.300 -0.108 0.000 1.373 36 I CB -0.678 37.319 38.000 -0.006 0.000 1.055 36 I HN 0.951 nan 8.210 nan 0.000 0.418 37 Y N 0.063 120.341 120.300 -0.036 0.000 2.395 37 Y HA 0.265 4.814 4.550 -0.001 0.000 0.293 37 Y C 2.418 178.305 175.900 -0.022 0.000 1.123 37 Y CA 0.789 58.868 58.100 -0.035 0.000 1.227 37 Y CB -1.347 37.077 38.460 -0.060 0.000 1.012 37 Y HN 0.053 nan 8.280 nan 0.000 0.552 38 A N 0.911 123.596 122.820 -0.226 0.000 1.930 38 A HA -0.029 4.290 4.320 -0.001 0.000 0.215 38 A C 2.234 179.789 177.584 -0.049 0.000 1.176 38 A CA 1.554 53.539 52.037 -0.088 0.000 0.632 38 A CB -1.111 17.780 19.000 -0.182 0.000 0.819 38 A HN 0.309 nan 8.150 nan 0.000 0.445 39 V N 0.477 120.347 119.914 -0.074 0.000 2.427 39 V HA -0.244 3.875 4.120 -0.001 0.000 0.248 39 V C 2.278 178.370 176.094 -0.003 0.000 1.051 39 V CA 2.181 64.463 62.300 -0.031 0.000 1.048 39 V CB -0.822 30.988 31.823 -0.021 0.000 0.666 39 V HN 0.629 nan 8.190 nan 0.000 0.456 40 E N 0.116 120.323 120.200 0.012 0.000 2.274 40 E HA -0.064 4.286 4.350 -0.001 0.000 0.194 40 E C 2.169 178.787 176.600 0.030 0.000 0.996 40 E CA 1.101 57.517 56.400 0.027 0.000 0.840 40 E CB -0.139 29.587 29.700 0.043 0.000 0.772 40 E HN 0.626 nan 8.360 nan 0.000 0.491 41 A N 1.231 124.073 122.820 0.037 0.000 1.924 41 A HA -0.051 4.268 4.320 -0.001 0.000 0.211 41 A C 1.429 179.025 177.584 0.021 0.000 1.198 41 A CA 0.721 52.779 52.037 0.036 0.000 0.657 41 A CB 0.297 19.330 19.000 0.055 0.000 0.852 41 A HN 0.017 nan 8.150 nan 0.000 0.454 42 D N -0.913 119.495 120.400 0.014 0.000 2.407 42 D HA 0.369 5.009 4.640 -0.001 0.000 0.208 42 D C 0.941 177.240 176.300 -0.001 0.000 1.083 42 D CA 1.109 55.112 54.000 0.005 0.000 0.844 42 D CB 0.635 41.435 40.800 0.001 0.000 0.967 42 D HN 0.614 nan 8.370 nan 0.000 0.506 43 G N 1.306 110.105 108.800 -0.002 0.000 2.662 43 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.686 43 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.686 43 G C -1.159 173.732 174.900 -0.014 0.000 1.271 43 G CA -0.806 44.291 45.100 -0.005 0.000 0.816 43 G HN 0.054 nan 8.290 nan 0.000 0.608 44 D N 1.146 121.536 120.400 -0.016 0.000 2.280 44 D HA 0.446 5.086 4.640 -0.001 0.000 0.243 44 D C -0.294 175.982 176.300 -0.040 0.000 1.129 44 D CA -1.631 52.352 54.000 -0.029 0.000 0.848 44 D CB 1.545 42.327 40.800 -0.029 0.000 1.107 44 D HN 0.141 nan 8.370 nan 0.000 0.471 45 P HA -0.060 nan 4.420 nan 0.000 0.234 45 P C 0.630 177.878 177.300 -0.086 0.000 1.167 45 P CA 0.390 63.455 63.100 -0.059 0.000 0.763 45 P CB 0.537 32.200 31.700 -0.061 0.000 0.835 46 N N -0.253 118.377 118.700 -0.116 0.000 2.325 46 N HA 0.109 4.849 4.740 -0.001 0.000 0.182 46 N C 1.154 176.637 175.510 -0.044 0.000 1.088 46 N CA 0.572 53.528 53.050 -0.157 0.000 0.879 46 N CB -0.179 38.140 38.487 -0.280 0.000 0.983 46 N HN -0.041 nan 8.380 nan 0.000 0.471 47 A N -0.001 122.803 122.820 -0.027 0.000 5.365 47 A HA -0.239 4.081 4.320 -0.001 0.000 0.458 47 A C 1.098 178.700 177.584 0.030 0.000 1.550 47 A CA 1.705 53.744 52.037 0.003 0.000 1.229 47 A CB -1.760 17.246 19.000 0.011 0.000 1.544 47 A HN 0.452 nan 8.150 nan 0.000 0.543 48 G N -1.658 107.166 108.800 0.040 0.000 3.286 48 G HA2 0.487 4.447 3.960 -0.001 0.000 0.303 48 G HA3 0.487 4.447 3.960 -0.001 0.000 0.303 48 G C -0.381 174.560 174.900 0.069 0.000 0.974 48 G CA 0.330 45.453 45.100 0.039 0.000 1.635 48 G HN 0.894 nan 8.290 nan 0.000 0.535 49 F N 1.301 121.212 119.950 -0.064 0.000 2.394 49 F HA 0.629 5.155 4.527 -0.000 0.000 0.340 49 F C 0.305 176.068 175.800 -0.061 0.000 1.105 49 F CA -0.555 57.404 58.000 -0.068 0.000 1.124 49 F CB 1.290 40.234 39.000 -0.093 0.000 1.145 49 F HN 0.361 nan 8.300 nan 0.000 0.505 50 E N 2.389 122.012 120.200 -0.961 0.000 2.391 50 E HA 0.247 4.597 4.350 -0.001 0.000 0.256 50 E C -0.902 175.075 176.600 -1.039 0.000 0.975 50 E CA -1.029 54.934 56.400 -0.729 0.000 0.881 50 E CB 1.260 30.758 29.700 -0.338 0.000 1.728 50 E HN 0.240 nan 8.360 nan 0.000 0.446 51 K N 1.379 121.473 120.400 -0.510 0.000 2.827 51 K HA 0.241 4.561 4.320 -0.001 0.000 0.222 51 K C 0.148 176.604 176.600 -0.239 0.000 1.114 51 K CA 0.045 56.115 56.287 -0.362 0.000 1.206 51 K CB -0.406 31.987 32.500 -0.177 0.000 1.035 51 K HN 0.249 nan 8.250 nan 0.000 0.464 52 N N 1.440 119.981 118.700 -0.266 0.000 2.398 52 N HA -0.029 4.711 4.740 -0.001 0.000 0.188 52 N C -0.430 175.002 175.510 -0.130 0.000 1.122 52 N CA 0.237 53.193 53.050 -0.157 0.000 0.866 52 N CB 0.246 38.650 38.487 -0.138 0.000 0.970 52 N HN 0.323 nan 8.380 nan 0.000 0.462 53 K N -0.312 119.987 120.400 -0.169 0.000 2.546 53 K HA 0.508 4.828 4.320 -0.001 0.000 0.264 53 K C -1.446 175.163 176.600 0.014 0.000 0.937 53 K CA -0.765 55.484 56.287 -0.062 0.000 0.833 53 K CB 1.900 34.389 32.500 -0.018 0.000 1.378 53 K HN -0.300 nan 8.250 nan 0.000 0.432 54 E N 2.544 122.782 120.200 0.062 0.000 2.331 54 E HA 0.208 4.558 4.350 -0.001 0.000 0.243 54 E C -2.228 174.424 176.600 0.086 0.000 0.925 54 E CA -2.212 54.258 56.400 0.117 0.000 0.760 54 E CB 1.160 30.904 29.700 0.075 0.000 1.254 54 E HN 0.431 nan 8.360 nan 0.000 0.419 55 P HA -0.117 nan 4.420 nan 0.000 0.148 55 P C -0.313 177.160 177.300 0.288 0.000 0.756 55 P CA 0.426 63.610 63.100 0.140 0.000 1.236 55 P CB -0.263 31.544 31.700 0.179 0.000 1.438 56 G N 2.389 111.286 108.800 0.161 0.000 3.114 56 G HA2 0.383 4.342 3.960 -0.001 0.000 0.320 56 G HA3 0.383 4.342 3.960 -0.001 0.000 0.320 56 G C -0.643 174.279 174.900 0.036 0.000 1.453 56 G CA -0.464 44.742 45.100 0.176 0.000 1.084 56 G HN 0.324 nan 8.290 nan 0.000 0.516 57 E N 1.489 121.652 120.200 -0.062 0.000 2.238 57 E HA 0.361 4.710 4.350 -0.001 0.000 0.267 57 E C -0.786 175.733 176.600 -0.135 0.000 0.887 57 E CA -0.922 55.424 56.400 -0.090 0.000 0.769 57 E CB 3.180 32.814 29.700 -0.111 0.000 1.187 57 E HN 0.485 nan 8.360 nan 0.000 0.416 58 I N 1.954 122.449 120.570 -0.126 0.000 2.312 58 I HA 0.148 4.318 4.170 -0.001 0.000 0.291 58 I C -0.814 175.089 176.117 -0.356 0.000 1.031 58 I CA -0.025 61.160 61.300 -0.193 0.000 1.293 58 I CB 0.245 38.167 38.000 -0.129 0.000 1.403 58 I HN 0.477 nan 8.210 nan 0.000 0.484 59 Q N 5.980 125.583 119.800 -0.329 0.000 2.351 59 Q HA 0.492 4.831 4.340 -0.001 0.000 0.273 59 Q C -1.834 174.093 176.000 -0.122 0.000 1.077 59 Q CA -0.705 54.959 55.803 -0.232 0.000 0.843 59 Q CB 2.410 31.128 28.738 -0.034 0.000 1.367 59 Q HN 0.582 nan 8.270 nan 0.000 0.449 60 Y N 0.416 120.916 120.300 0.333 0.000 2.376 60 Y HA 0.346 4.896 4.550 -0.000 0.000 0.340 60 Y C -0.626 175.123 175.900 -0.251 0.000 0.965 60 Y CA -1.137 57.050 58.100 0.145 0.000 1.078 60 Y CB 1.118 39.627 38.460 0.082 0.000 1.193 60 Y HN 0.470 nan 8.280 nan 0.000 0.452 61 L N 5.292 126.144 121.223 -0.619 0.000 2.407 61 L HA 0.380 4.720 4.340 -0.001 0.000 0.282 61 L C -0.774 175.627 176.870 -0.782 0.000 1.110 61 L CA 0.225 54.357 54.840 -1.180 0.000 0.863 61 L CB -0.677 40.457 42.059 -1.542 0.000 1.207 61 L HN 0.515 nan 8.230 nan 0.000 0.454 62 I N 4.713 124.833 120.570 -0.751 0.000 2.385 62 I HA 0.276 4.446 4.170 -0.001 0.000 0.294 62 I C -0.041 175.543 176.117 -0.888 0.000 0.988 62 I CA -0.834 59.887 61.300 -0.965 0.000 1.265 62 I CB 1.342 38.564 38.000 -1.298 0.000 1.388 62 I HN 0.506 nan 8.210 nan 0.000 0.480 63 K N 6.922 126.849 120.400 -0.789 0.000 2.292 63 K HA 0.264 4.584 4.320 -0.001 0.000 0.270 63 K C -1.455 174.831 176.600 -0.523 0.000 1.062 63 K CA -0.292 55.653 56.287 -0.571 0.000 0.916 63 K CB 0.322 32.519 32.500 -0.505 0.000 1.166 63 K HN 0.288 nan 8.250 nan 0.000 0.458 64 W N 3.394 124.629 121.300 -0.109 0.000 2.161 64 W HA 0.241 4.900 4.660 -0.001 0.000 0.344 64 W C 0.540 177.091 176.519 0.053 0.000 1.262 64 W CA -0.520 56.826 57.345 0.001 0.000 1.270 64 W CB 0.497 30.007 29.460 0.084 0.000 1.126 64 W HN 0.406 nan 8.180 nan 0.000 0.598 65 K N 1.586 122.183 120.400 0.329 0.000 2.349 65 K HA 0.366 4.685 4.320 -0.001 0.000 0.288 65 K C 0.911 177.589 176.600 0.130 0.000 1.058 65 K CA 0.777 57.166 56.287 0.171 0.000 0.953 65 K CB 0.060 32.644 32.500 0.141 0.000 0.997 65 K HN 0.816 nan 8.250 nan 0.000 0.477 66 G N 3.631 112.416 108.800 -0.025 0.000 2.157 66 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.248 66 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.248 66 G C -0.959 173.587 174.900 -0.589 0.000 0.979 66 G CA 0.067 44.991 45.100 -0.294 0.000 0.650 66 G HN 0.653 nan 8.290 nan 0.000 0.529 67 W N 0.819 122.122 121.300 0.006 0.000 2.998 67 W HA 0.633 5.293 4.660 -0.001 0.000 0.335 67 W C 0.700 177.272 176.519 0.087 0.000 1.110 67 W CA -0.369 56.964 57.345 -0.020 0.000 1.230 67 W CB 1.318 30.738 29.460 -0.068 0.000 1.405 67 W HN 0.485 nan 8.180 nan 0.000 0.493 68 S N 0.272 116.238 115.700 0.442 0.000 2.596 68 S HA 0.060 4.529 4.470 -0.001 0.000 0.260 68 S C 0.916 175.727 174.600 0.352 0.000 1.336 68 S CA -0.188 58.224 58.200 0.353 0.000 0.993 68 S CB 0.569 63.972 63.200 0.339 0.000 0.923 68 S HN 0.640 nan 8.310 nan 0.000 0.567 69 H N 0.782 119.963 119.070 0.184 0.000 2.489 69 H HA -0.095 4.461 4.556 -0.001 0.000 0.295 69 H C 1.849 177.239 175.328 0.102 0.000 1.082 69 H CA 1.861 57.978 56.048 0.115 0.000 1.295 69 H CB -0.292 29.498 29.762 0.047 0.000 1.380 69 H HN 0.764 nan 8.280 nan 0.000 0.548 70 I N -1.162 119.535 120.570 0.212 0.000 2.756 70 I HA -0.168 4.002 4.170 -0.001 0.000 0.262 70 I C 1.504 177.642 176.117 0.036 0.000 1.225 70 I CA 1.479 62.837 61.300 0.096 0.000 1.472 70 I CB -0.346 37.685 38.000 0.052 0.000 1.094 70 I HN 0.144 nan 8.210 nan 0.000 0.454 71 H N 1.347 120.566 119.070 0.249 0.000 2.539 71 H HA 0.243 4.799 4.556 -0.000 0.000 0.269 71 H C 0.033 175.430 175.328 0.115 0.000 0.980 71 H CA -0.199 55.954 56.048 0.176 0.000 1.152 71 H CB -0.226 29.623 29.762 0.144 0.000 1.407 71 H HN 0.407 nan 8.280 nan 0.000 0.564 72 N N 2.500 121.294 118.700 0.157 0.000 2.454 72 N HA -0.017 4.722 4.740 -0.001 0.000 0.260 72 N C 0.642 176.145 175.510 -0.011 0.000 1.218 72 N CA 0.453 53.528 53.050 0.041 0.000 0.904 72 N CB 0.938 39.352 38.487 -0.122 0.000 1.065 72 N HN 0.313 nan 8.380 nan 0.000 0.462 73 T N -2.064 112.523 114.554 0.055 0.000 2.916 73 T HA 0.543 4.893 4.350 -0.001 0.000 0.292 73 T C -0.719 173.936 174.700 -0.076 0.000 1.055 73 T CA -0.906 61.218 62.100 0.040 0.000 1.009 73 T CB 0.872 69.848 68.868 0.179 0.000 1.118 73 T HN 0.345 nan 8.240 nan 0.000 0.497 74 W N 1.529 122.824 121.300 -0.007 0.000 2.322 74 W HA 0.550 5.210 4.660 -0.000 0.000 0.307 74 W C 0.600 177.116 176.519 -0.005 0.000 1.220 74 W CA -0.270 57.053 57.345 -0.035 0.000 1.210 74 W CB 0.801 30.221 29.460 -0.067 0.000 1.223 74 W HN 0.591 nan 8.180 nan 0.000 0.511 75 E N 1.393 121.722 120.200 0.216 0.000 2.393 75 E HA 0.590 4.939 4.350 -0.001 0.000 0.265 75 E C -0.790 175.914 176.600 0.175 0.000 0.941 75 E CA -0.861 55.648 56.400 0.182 0.000 0.801 75 E CB 2.191 32.003 29.700 0.187 0.000 1.313 75 E HN 0.144 nan 8.360 nan 0.000 0.435 76 T N 0.107 114.756 114.554 0.157 0.000 2.887 76 T HA 0.212 4.562 4.350 -0.001 0.000 0.292 76 T C 0.886 175.708 174.700 0.203 0.000 1.087 76 T CA -0.557 61.628 62.100 0.143 0.000 1.009 76 T CB 1.646 70.547 68.868 0.055 0.000 1.203 76 T HN 0.322 nan 8.240 nan 0.000 0.518 77 E N 0.559 120.892 120.200 0.221 0.000 2.031 77 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 77 E C 1.840 178.515 176.600 0.125 0.000 0.994 77 E CA 0.925 57.443 56.400 0.195 0.000 0.800 77 E CB 0.054 29.865 29.700 0.185 0.000 0.752 77 E HN 0.503 nan 8.360 nan 0.000 0.447 78 E N 0.542 120.797 120.200 0.091 0.000 2.097 78 E HA -0.185 4.164 4.350 -0.001 0.000 0.196 78 E C 2.092 178.727 176.600 0.059 0.000 1.000 78 E CA 1.937 58.374 56.400 0.062 0.000 0.804 78 E CB -0.222 29.504 29.700 0.044 0.000 0.740 78 E HN 0.303 nan 8.360 nan 0.000 0.454 79 T N 0.987 115.583 114.554 0.070 0.000 2.652 79 T HA -0.185 4.165 4.350 -0.001 0.000 0.267 79 T C 2.036 176.787 174.700 0.086 0.000 1.039 79 T CA 1.249 63.390 62.100 0.067 0.000 1.153 79 T CB -0.469 68.447 68.868 0.080 0.000 0.863 79 T HN 0.043 nan 8.240 nan 0.000 0.428 80 L N 1.264 122.565 121.223 0.130 0.000 2.012 80 L HA -0.010 4.330 4.340 -0.001 0.000 0.210 80 L C 2.526 179.452 176.870 0.094 0.000 1.073 80 L CA 1.644 56.575 54.840 0.153 0.000 0.748 80 L CB -0.778 41.390 42.059 0.180 0.000 0.891 80 L HN 0.239 nan 8.230 nan 0.000 0.431 81 K N -1.106 119.340 120.400 0.078 0.000 1.985 81 K HA -0.252 4.067 4.320 -0.001 0.000 0.210 81 K C 2.020 178.622 176.600 0.003 0.000 1.047 81 K CA 1.614 57.927 56.287 0.043 0.000 0.932 81 K CB -0.332 32.198 32.500 0.050 0.000 0.716 81 K HN 0.338 nan 8.250 nan 0.000 0.439 82 Q N 1.180 120.985 119.800 0.008 0.000 2.197 82 Q HA -0.295 4.045 4.340 -0.001 0.000 0.211 82 Q C 1.798 177.766 176.000 -0.054 0.000 0.993 82 Q CA 1.866 57.660 55.803 -0.015 0.000 0.883 82 Q CB 0.040 28.775 28.738 -0.005 0.000 0.916 82 Q HN 0.404 nan 8.270 nan 0.000 0.418 83 Q N -0.878 118.885 119.800 -0.062 0.000 2.398 83 Q HA 0.022 4.361 4.340 -0.001 0.000 0.204 83 Q C -0.061 175.797 176.000 -0.236 0.000 0.932 83 Q CA 0.287 56.016 55.803 -0.125 0.000 0.916 83 Q CB 0.576 29.251 28.738 -0.105 0.000 1.024 83 Q HN 0.421 nan 8.270 nan 0.000 0.504 84 N N 0.297 118.874 118.700 -0.206 0.000 2.815 84 N HA -0.123 4.617 4.740 -0.001 0.000 0.248 84 N C -0.272 175.002 175.510 -0.394 0.000 1.110 84 N CA 0.825 53.667 53.050 -0.347 0.000 0.699 84 N CB -1.955 36.145 38.487 -0.645 0.000 1.040 84 N HN 0.219 nan 8.380 nan 0.000 0.555 85 V N -1.252 118.601 119.914 -0.102 0.000 3.139 85 V HA 0.302 4.422 4.120 -0.001 0.000 0.307 85 V C 1.220 177.415 176.094 0.167 0.000 1.095 85 V CA -0.217 62.127 62.300 0.073 0.000 1.160 85 V CB 1.035 33.017 31.823 0.264 0.000 1.003 85 V HN 0.110 nan 8.190 nan 0.000 0.489 86 R N 2.231 122.886 120.500 0.257 0.000 2.553 86 R HA 0.714 5.054 4.340 -0.001 0.000 0.263 86 R C 0.613 177.018 176.300 0.175 0.000 1.066 86 R CA 0.305 56.552 56.100 0.244 0.000 1.135 86 R CB 0.481 30.927 30.300 0.243 0.000 1.148 86 R HN 1.777 nan 8.270 nan 0.000 0.558 90 K N 2.448 122.820 120.400 -0.047 0.000 2.574 90 K HA 0.035 4.355 4.320 -0.001 0.000 0.193 90 K C 1.664 178.007 176.600 -0.428 0.000 1.035 90 K CA 1.009 57.213 56.287 -0.138 0.000 0.982 90 K CB 0.012 32.493 32.500 -0.030 0.000 0.795 90 K HN 0.297 nan 8.250 nan 0.000 0.491 91 L N 2.336 123.367 121.223 -0.320 0.000 1.971 91 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 91 L C 1.575 178.199 176.870 -0.411 0.000 1.083 91 L CA 2.096 56.633 54.840 -0.506 0.000 0.753 91 L CB -0.419 41.587 42.059 -0.087 0.000 0.893 91 L HN 0.326 nan 8.230 nan 0.000 0.436 92 D N -1.078 119.203 120.400 -0.199 0.000 2.221 92 D HA -0.232 4.408 4.640 -0.001 0.000 0.204 92 D C 1.644 177.845 176.300 -0.166 0.000 0.982 92 D CA 0.993 54.906 54.000 -0.145 0.000 0.857 92 D CB -0.601 40.154 40.800 -0.075 0.000 0.934 92 D HN 0.230 nan 8.370 nan 0.000 0.475 93 N N -0.746 117.845 118.700 -0.182 0.000 2.188 93 N HA -0.162 4.578 4.740 -0.001 0.000 0.184 93 N C 1.253 176.658 175.510 -0.176 0.000 1.018 93 N CA 0.705 53.665 53.050 -0.149 0.000 0.858 93 N CB -0.426 37.987 38.487 -0.123 0.000 0.989 93 N HN 0.345 nan 8.380 nan 0.000 0.426 94 Y N 1.060 121.093 120.300 -0.446 0.000 2.395 94 Y HA 0.147 4.696 4.550 -0.001 0.000 0.293 94 Y C 1.251 176.970 175.900 -0.302 0.000 1.123 94 Y CA 0.958 58.785 58.100 -0.456 0.000 1.227 94 Y CB 0.071 37.992 38.460 -0.898 0.000 1.012 94 Y HN -0.147 nan 8.280 nan 0.000 0.552 95 K N 0.636 120.823 120.400 -0.356 0.000 2.699 95 K HA -0.060 4.260 4.320 -0.001 0.000 0.205 95 K C 0.342 176.821 176.600 -0.201 0.000 1.008 95 K CA 0.590 56.724 56.287 -0.255 0.000 1.100 95 K CB -0.012 32.413 32.500 -0.125 0.000 0.878 95 K HN 0.379 nan 8.250 nan 0.000 0.496 96 K N -1.519 118.731 120.400 -0.250 0.000 2.782 96 K HA 0.070 4.390 4.320 -0.001 0.000 0.193 96 K C 0.241 176.727 176.600 -0.189 0.000 1.592 96 K CA -0.378 55.810 56.287 -0.165 0.000 1.247 96 K CB 0.191 32.623 32.500 -0.113 0.000 1.691 96 K HN -0.137 nan 8.250 nan 0.000 0.605 97 K N 0.000 120.250 120.400 -0.249 0.000 2.780 97 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 97 K CA 0.000 56.161 56.287 -0.209 0.000 0.838 97 K CB 0.000 32.408 32.500 -0.153 0.000 1.064 97 K HN 0.000 nan 8.250 nan 0.000 0.543