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 2fad_1_B DATA FIRST_RESID 1 DATA SEQUENCE STIEERVKKI IGEQLGVKQE EVTNNASFVE DLGADSLDTV ELVMALEEEF DATA SEQUENCE DTEIPDEEAE KITTVQAAID YINGHQA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.000 1 S C 0.000 174.630 174.600 0.050 0.000 0.000 1 S CA 0.000 58.223 58.200 0.038 0.000 0.000 1 S CB 0.000 63.225 63.200 0.041 0.000 0.000 2 T N -0.286 114.299 114.554 0.051 0.000 2.847 2 T HA 0.539 4.889 4.350 -0.000 0.000 0.279 2 T C 1.437 176.187 174.700 0.084 0.000 0.984 2 T CA -0.954 61.180 62.100 0.056 0.000 0.988 2 T CB 0.106 68.998 68.868 0.040 0.000 1.040 2 T HN 0.515 nan 8.240 nan 0.000 0.528 3 I N 0.599 121.219 120.570 0.083 0.000 2.226 3 I HA -0.117 4.053 4.170 -0.000 0.000 0.245 3 I C 2.610 178.774 176.117 0.079 0.000 1.100 3 I CA 1.688 63.051 61.300 0.105 0.000 1.374 3 I CB -1.337 36.684 38.000 0.034 0.000 1.057 3 I HN 0.958 nan 8.210 nan 0.000 0.413 4 E N 1.247 121.474 120.200 0.046 0.000 2.058 4 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 4 E C 1.986 178.623 176.600 0.062 0.000 0.997 4 E CA 1.634 58.058 56.400 0.040 0.000 0.801 4 E CB 0.020 29.736 29.700 0.027 0.000 0.746 4 E HN 0.528 nan 8.360 nan 0.000 0.450 5 E N -0.018 120.221 120.200 0.065 0.000 2.077 5 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 5 E C 2.349 179.005 176.600 0.093 0.000 0.989 5 E CA 0.952 57.392 56.400 0.067 0.000 0.800 5 E CB -0.021 29.712 29.700 0.055 0.000 0.746 5 E HN 0.224 nan 8.360 nan 0.000 0.452 6 R N 0.335 120.915 120.500 0.132 0.000 2.066 6 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 6 R C 2.460 178.898 176.300 0.231 0.000 1.131 6 R CA 1.108 57.318 56.100 0.183 0.000 0.955 6 R CB -0.349 30.109 30.300 0.264 0.000 0.851 6 R HN 0.039 nan 8.270 nan 0.000 0.432 7 V N 1.501 121.559 119.914 0.240 0.000 2.358 7 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 7 V C 2.072 178.256 176.094 0.150 0.000 1.047 7 V CA 1.711 64.132 62.300 0.203 0.000 1.035 7 V CB -0.371 31.498 31.823 0.075 0.000 0.658 7 V HN 0.292 nan 8.190 nan 0.000 0.452 8 K N -0.087 120.381 120.400 0.114 0.000 2.147 8 K HA -0.213 4.106 4.320 -0.000 0.000 0.205 8 K C 2.262 178.916 176.600 0.089 0.000 1.049 8 K CA 1.358 57.703 56.287 0.096 0.000 0.936 8 K CB -0.159 32.381 32.500 0.067 0.000 0.722 8 K HN 0.355 nan 8.250 nan 0.000 0.446 9 K N 1.162 121.614 120.400 0.087 0.000 2.103 9 K HA -0.060 4.259 4.320 -0.000 0.000 0.204 9 K C 1.974 178.616 176.600 0.069 0.000 1.052 9 K CA 0.911 57.239 56.287 0.069 0.000 0.945 9 K CB 0.061 32.597 32.500 0.059 0.000 0.722 9 K HN 0.049 nan 8.250 nan 0.000 0.443 10 I N 0.969 121.593 120.570 0.090 0.000 2.252 10 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 10 I C 2.160 178.321 176.117 0.074 0.000 1.102 10 I CA 1.018 62.366 61.300 0.080 0.000 1.385 10 I CB -0.138 37.929 38.000 0.113 0.000 1.064 10 I HN 0.174 nan 8.210 nan 0.000 0.414 11 I N 0.661 121.291 120.570 0.101 0.000 2.226 11 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 11 I C 2.613 178.786 176.117 0.094 0.000 1.100 11 I CA 1.719 63.089 61.300 0.116 0.000 1.374 11 I CB -0.760 37.364 38.000 0.206 0.000 1.057 11 I HN 0.258 nan 8.210 nan 0.000 0.413 12 G N 0.070 108.918 108.800 0.079 0.000 2.408 12 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 12 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 12 G C 1.509 176.435 174.900 0.044 0.000 1.150 12 G CA 0.402 45.538 45.100 0.060 0.000 0.776 12 G HN 0.409 nan 8.290 nan 0.000 0.542 13 E N -0.016 120.208 120.200 0.039 0.000 2.072 13 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 13 E C 2.704 179.316 176.600 0.021 0.000 0.982 13 E CA 0.709 57.124 56.400 0.026 0.000 0.803 13 E CB -0.058 29.655 29.700 0.022 0.000 0.755 13 E HN 0.259 nan 8.360 nan 0.000 0.453 14 Q N 0.390 120.203 119.800 0.022 0.000 2.050 14 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 14 Q C 2.238 178.245 176.000 0.012 0.000 0.980 14 Q CA 1.109 56.917 55.803 0.009 0.000 0.840 14 Q CB -0.037 28.698 28.738 -0.005 0.000 0.898 14 Q HN 0.365 nan 8.270 nan 0.000 0.424 15 L N -0.896 120.344 121.223 0.028 0.000 2.592 15 L HA 0.205 4.545 4.340 -0.000 0.000 0.227 15 L C 0.962 177.851 176.870 0.032 0.000 1.127 15 L CA 0.376 55.237 54.840 0.035 0.000 0.884 15 L CB -0.285 41.814 42.059 0.066 0.000 1.065 15 L HN 0.279 nan 8.230 nan 0.000 0.457 16 G N 1.856 110.673 108.800 0.028 0.000 2.272 16 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.280 16 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.280 16 G C 0.044 174.960 174.900 0.026 0.000 1.067 16 G CA 0.369 45.483 45.100 0.023 0.000 0.902 16 G HN 0.314 nan 8.290 nan 0.000 0.500 17 V N -2.772 117.162 119.914 0.033 0.000 2.680 17 V HA 0.872 4.992 4.120 -0.000 0.000 0.309 17 V C 0.519 176.630 176.094 0.029 0.000 1.052 17 V CA -1.105 61.214 62.300 0.031 0.000 0.908 17 V CB 1.801 33.648 31.823 0.040 0.000 1.001 17 V HN 0.674 nan 8.190 nan 0.000 0.431 18 K N 2.932 123.345 120.400 0.022 0.000 2.319 18 K HA 0.278 4.597 4.320 -0.000 0.000 0.265 18 K C 0.527 177.141 176.600 0.022 0.000 1.000 18 K CA -0.443 55.856 56.287 0.020 0.000 0.943 18 K CB 0.760 33.269 32.500 0.015 0.000 0.950 18 K HN 0.643 nan 8.250 nan 0.000 0.485 19 Q N 1.669 121.482 119.800 0.022 0.000 2.112 19 Q HA -0.215 4.125 4.340 -0.000 0.000 0.206 19 Q C 1.852 177.863 176.000 0.017 0.000 0.987 19 Q CA 2.073 57.890 55.803 0.023 0.000 0.858 19 Q CB -0.191 28.560 28.738 0.023 0.000 0.905 19 Q HN 0.846 nan 8.270 nan 0.000 0.420 20 E N 0.616 120.824 120.200 0.013 0.000 2.209 20 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 20 E C 1.220 177.823 176.600 0.005 0.000 0.993 20 E CA 1.127 57.532 56.400 0.008 0.000 0.819 20 E CB -0.280 29.424 29.700 0.006 0.000 0.745 20 E HN 0.525 nan 8.360 nan 0.000 0.477 21 E N 0.780 120.984 120.200 0.007 0.000 2.371 21 E HA 0.023 4.373 4.350 -0.000 0.000 0.194 21 E C 0.442 177.042 176.600 -0.001 0.000 1.012 21 E CA 0.251 56.652 56.400 0.003 0.000 0.860 21 E CB 0.459 30.163 29.700 0.007 0.000 0.811 21 E HN 0.029 nan 8.360 nan 0.000 0.502 22 V N 3.488 123.407 119.914 0.008 0.000 1.973 22 V HA 0.000 4.120 4.120 -0.000 0.000 0.255 22 V C 0.614 176.703 176.094 -0.009 0.000 1.605 22 V CA 0.037 62.341 62.300 0.007 0.000 1.542 22 V CB -1.163 30.681 31.823 0.036 0.000 1.504 22 V HN 0.209 nan 8.190 nan 0.000 0.505 23 T N -0.776 113.762 114.554 -0.027 0.000 2.788 23 T HA 0.171 4.521 4.350 -0.000 0.000 0.287 23 T C 1.120 175.789 174.700 -0.051 0.000 1.007 23 T CA -0.412 61.669 62.100 -0.031 0.000 1.005 23 T CB 0.778 69.626 68.868 -0.032 0.000 1.012 23 T HN 0.355 nan 8.240 nan 0.000 0.530 24 N N 0.973 119.647 118.700 -0.042 0.000 2.381 24 N HA -0.065 4.675 4.740 -0.000 0.000 0.182 24 N C 1.422 176.884 175.510 -0.079 0.000 1.025 24 N CA 1.207 54.226 53.050 -0.051 0.000 0.888 24 N CB -0.448 38.020 38.487 -0.030 0.000 0.965 24 N HN 0.859 nan 8.380 nan 0.000 0.438 25 N N -0.176 118.478 118.700 -0.076 0.000 2.353 25 N HA 0.162 4.902 4.740 -0.000 0.000 0.185 25 N C 0.009 175.447 175.510 -0.121 0.000 1.098 25 N CA -0.074 52.926 53.050 -0.085 0.000 0.872 25 N CB 0.195 38.648 38.487 -0.057 0.000 0.970 25 N HN 0.043 nan 8.380 nan 0.000 0.467 26 A N 0.329 123.061 122.820 -0.146 0.000 2.477 26 A HA 0.350 4.670 4.320 -0.000 0.000 0.246 26 A C 0.362 177.762 177.584 -0.307 0.000 1.078 26 A CA -0.330 51.600 52.037 -0.178 0.000 0.770 26 A CB 0.178 19.089 19.000 -0.148 0.000 1.011 26 A HN 0.296 nan 8.150 nan 0.000 0.494 27 S N 1.342 116.903 115.700 -0.232 0.000 2.525 27 S HA 0.485 4.955 4.470 -0.000 0.000 0.278 27 S C 0.745 175.216 174.600 -0.215 0.000 1.234 27 S CA -0.585 57.466 58.200 -0.248 0.000 1.058 27 S CB -0.152 62.987 63.200 -0.101 0.000 0.983 27 S HN 0.461 nan 8.310 nan 0.000 0.495 28 F N 3.288 123.234 119.950 -0.007 0.000 2.102 28 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 28 F C 2.326 178.123 175.800 -0.006 0.000 1.105 28 F CA 1.113 59.109 58.000 -0.007 0.000 1.239 28 F CB -0.502 38.491 39.000 -0.011 0.000 0.991 28 F HN 0.437 nan 8.300 nan 0.000 0.474 29 V N 0.078 120.098 119.914 0.176 0.000 2.302 29 V HA -0.195 3.925 4.120 -0.000 0.000 0.243 29 V C 2.078 178.203 176.094 0.051 0.000 1.036 29 V CA 1.919 64.276 62.300 0.095 0.000 1.020 29 V CB -0.612 31.255 31.823 0.073 0.000 0.657 29 V HN 0.297 nan 8.190 nan 0.000 0.453 30 E N 0.068 120.285 120.200 0.029 0.000 2.107 30 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 30 E C 1.585 178.185 176.600 0.001 0.000 0.982 30 E CA 1.415 57.821 56.400 0.009 0.000 0.809 30 E CB -0.079 29.620 29.700 -0.003 0.000 0.756 30 E HN 0.635 nan 8.360 nan 0.000 0.459 31 D N 0.135 120.529 120.400 -0.009 0.000 2.394 31 D HA 0.062 4.701 4.640 -0.000 0.000 0.226 31 D C 1.716 178.018 176.300 0.003 0.000 0.990 31 D CA 0.423 54.414 54.000 -0.015 0.000 0.902 31 D CB 0.379 41.153 40.800 -0.043 0.000 1.038 31 D HN 0.107 nan 8.370 nan 0.000 0.499 32 L N 0.352 121.589 121.223 0.024 0.000 2.628 32 L HA 0.295 4.635 4.340 -0.000 0.000 0.229 32 L C 1.114 178.021 176.870 0.062 0.000 1.137 32 L CA 0.049 54.921 54.840 0.053 0.000 0.909 32 L CB 0.080 42.197 42.059 0.097 0.000 1.137 32 L HN 0.034 nan 8.230 nan 0.000 0.470 33 G N 1.124 109.954 108.800 0.050 0.000 2.225 33 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.267 33 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.267 33 G C 0.458 175.386 174.900 0.047 0.000 1.024 33 G CA 0.273 45.398 45.100 0.041 0.000 0.784 33 G HN 0.536 nan 8.290 nan 0.000 0.507 34 A N 0.332 123.193 122.820 0.069 0.000 2.492 34 A HA 0.537 4.857 4.320 -0.000 0.000 0.254 34 A C 0.736 178.340 177.584 0.033 0.000 1.091 34 A CA 0.572 52.642 52.037 0.054 0.000 0.768 34 A CB 0.216 19.262 19.000 0.076 0.000 1.028 34 A HN 0.832 nan 8.150 nan 0.000 0.498 35 D N 1.909 122.319 120.400 0.016 0.000 2.478 35 D HA 0.338 4.978 4.640 -0.000 0.000 0.269 35 D C 1.092 177.391 176.300 -0.001 0.000 1.232 35 D CA 0.079 54.085 54.000 0.009 0.000 1.059 35 D CB 0.095 40.898 40.800 0.005 0.000 1.104 35 D HN 0.210 nan 8.370 nan 0.000 0.566 36 S N -0.913 114.785 115.700 -0.004 0.000 2.370 36 S HA -0.165 4.305 4.470 -0.000 0.000 0.226 36 S C 1.619 176.207 174.600 -0.021 0.000 1.033 36 S CA 0.858 59.051 58.200 -0.012 0.000 1.011 36 S CB -0.444 62.750 63.200 -0.010 0.000 0.852 36 S HN 0.511 nan 8.310 nan 0.000 0.457 37 L N 2.297 123.509 121.223 -0.018 0.000 2.109 37 L HA -0.050 4.290 4.340 -0.000 0.000 0.207 37 L C 1.407 178.258 176.870 -0.031 0.000 1.086 37 L CA 1.726 56.552 54.840 -0.023 0.000 0.760 37 L CB -0.831 41.218 42.059 -0.016 0.000 0.910 37 L HN 0.064 nan 8.230 nan 0.000 0.437 38 D N -0.700 119.683 120.400 -0.028 0.000 2.123 38 D HA -0.197 4.443 4.640 -0.000 0.000 0.196 38 D C 2.176 178.433 176.300 -0.071 0.000 0.992 38 D CA 2.016 55.994 54.000 -0.036 0.000 0.833 38 D CB -0.463 40.326 40.800 -0.018 0.000 0.954 38 D HN 0.557 nan 8.370 nan 0.000 0.455 39 T N -1.011 113.497 114.554 -0.077 0.000 2.737 39 T HA -0.101 4.249 4.350 -0.000 0.000 0.265 39 T C 2.263 176.888 174.700 -0.126 0.000 1.038 39 T CA 1.076 63.097 62.100 -0.131 0.000 1.144 39 T CB -0.840 67.966 68.868 -0.104 0.000 0.866 39 T HN -0.016 nan 8.240 nan 0.000 0.434 40 V N 2.353 122.217 119.914 -0.084 0.000 2.282 40 V HA -0.208 3.911 4.120 -0.000 0.000 0.249 40 V C 2.798 178.849 176.094 -0.072 0.000 1.057 40 V CA 2.274 64.531 62.300 -0.072 0.000 1.032 40 V CB -0.769 31.025 31.823 -0.049 0.000 0.645 40 V HN 0.610 nan 8.190 nan 0.000 0.447 41 E N -0.371 119.790 120.200 -0.064 0.000 2.152 41 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 41 E C 2.098 178.657 176.600 -0.069 0.000 0.983 41 E CA 1.068 57.435 56.400 -0.055 0.000 0.818 41 E CB -0.191 29.485 29.700 -0.040 0.000 0.758 41 E HN 0.448 nan 8.360 nan 0.000 0.467 42 L N 0.767 121.927 121.223 -0.105 0.000 2.093 42 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 42 L C 2.125 178.914 176.870 -0.134 0.000 1.085 42 L CA 1.265 56.023 54.840 -0.136 0.000 0.755 42 L CB -0.195 41.718 42.059 -0.243 0.000 0.904 42 L HN -0.081 nan 8.230 nan 0.000 0.435 43 V N -0.303 119.522 119.914 -0.148 0.000 2.295 43 V HA -0.326 3.794 4.120 -0.000 0.000 0.246 43 V C 2.564 178.618 176.094 -0.067 0.000 1.049 43 V CA 2.339 64.562 62.300 -0.128 0.000 1.024 43 V CB -0.535 31.207 31.823 -0.135 0.000 0.648 43 V HN 0.445 nan 8.190 nan 0.000 0.447 44 M N -0.268 119.299 119.600 -0.055 0.000 2.213 44 M HA -0.119 4.361 4.480 -0.000 0.000 0.263 44 M C 2.327 178.620 176.300 -0.011 0.000 1.062 44 M CA 1.866 57.148 55.300 -0.029 0.000 1.105 44 M CB -0.545 32.037 32.600 -0.029 0.000 1.385 44 M HN 0.409 nan 8.290 nan 0.000 0.417 45 A N 0.523 123.334 122.820 -0.015 0.000 1.930 45 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 45 A C 2.065 179.674 177.584 0.041 0.000 1.175 45 A CA 1.302 53.340 52.037 0.002 0.000 0.627 45 A CB -0.759 18.239 19.000 -0.003 0.000 0.815 45 A HN 0.460 nan 8.150 nan 0.000 0.443 46 L N -0.896 120.371 121.223 0.072 0.000 2.240 46 L HA -0.105 4.235 4.340 -0.000 0.000 0.211 46 L C 2.403 179.413 176.870 0.232 0.000 1.106 46 L CA 1.024 55.989 54.840 0.208 0.000 0.793 46 L CB -0.429 41.727 42.059 0.162 0.000 0.927 46 L HN 0.445 nan 8.230 nan 0.000 0.446 47 E N -0.035 120.231 120.200 0.110 0.000 2.150 47 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 47 E C 1.918 178.566 176.600 0.080 0.000 0.985 47 E CA 1.111 57.571 56.400 0.100 0.000 0.814 47 E CB 0.138 29.863 29.700 0.042 0.000 0.752 47 E HN 0.395 nan 8.360 nan 0.000 0.466 48 E N 1.552 121.776 120.200 0.040 0.000 2.033 48 E HA -0.214 4.135 4.350 -0.000 0.000 0.189 48 E C 1.922 178.491 176.600 -0.052 0.000 0.979 48 E CA 1.378 57.777 56.400 -0.002 0.000 0.802 48 E CB -0.109 29.580 29.700 -0.018 0.000 0.763 48 E HN 0.032 nan 8.360 nan 0.000 0.449 49 E N -0.320 119.816 120.200 -0.107 0.000 2.118 49 E HA -0.148 4.201 4.350 -0.000 0.000 0.195 49 E C 0.860 177.123 176.600 -0.562 0.000 0.992 49 E CA 1.466 57.643 56.400 -0.371 0.000 0.804 49 E CB -0.325 29.061 29.700 -0.522 0.000 0.741 49 E HN 0.446 nan 8.360 nan 0.000 0.458 50 F N 0.664 120.633 119.950 0.031 0.000 2.639 50 F HA 0.228 4.755 4.527 0.000 0.000 0.302 50 F C -0.153 175.674 175.800 0.044 0.000 1.097 50 F CA -0.144 57.881 58.000 0.042 0.000 1.294 50 F CB 0.427 39.464 39.000 0.061 0.000 1.027 50 F HN -0.195 nan 8.300 nan 0.000 0.550 51 D N 1.517 121.991 120.400 0.123 0.000 2.735 51 D HA -0.217 4.423 4.640 -0.000 0.000 0.235 51 D C 0.163 176.539 176.300 0.126 0.000 1.175 51 D CA 1.161 55.219 54.000 0.097 0.000 0.683 51 D CB -1.161 39.681 40.800 0.071 0.000 1.008 51 D HN 0.303 nan 8.370 nan 0.000 0.416 52 T N -0.181 114.459 114.554 0.143 0.000 3.295 52 T HA 0.205 4.555 4.350 -0.000 0.000 0.331 52 T C -1.296 173.481 174.700 0.128 0.000 1.142 52 T CA -0.678 61.513 62.100 0.151 0.000 1.078 52 T CB 1.559 70.553 68.868 0.211 0.000 1.150 52 T HN -0.030 nan 8.240 nan 0.000 0.465 53 E N 4.122 124.382 120.200 0.099 0.000 2.197 53 E HA 0.426 4.776 4.350 -0.000 0.000 0.281 53 E C -0.300 176.338 176.600 0.062 0.000 0.995 53 E CA -0.469 55.967 56.400 0.060 0.000 0.808 53 E CB 1.672 31.395 29.700 0.040 0.000 1.093 53 E HN 0.604 nan 8.360 nan 0.000 0.394 54 I N 4.303 124.869 120.570 -0.007 0.000 2.339 54 I HA 0.236 4.406 4.170 -0.000 0.000 0.290 54 I C -2.190 173.872 176.117 -0.093 0.000 0.994 54 I CA -2.268 58.976 61.300 -0.095 0.000 1.191 54 I CB 1.453 39.247 38.000 -0.343 0.000 1.343 54 I HN 0.080 nan 8.210 nan 0.000 0.458 55 P HA 0.040 nan 4.420 nan 0.000 0.267 55 P C 0.057 177.313 177.300 -0.074 0.000 1.205 55 P CA -0.053 63.021 63.100 -0.044 0.000 0.765 55 P CB 0.576 32.268 31.700 -0.014 0.000 0.828 56 D N 2.422 122.786 120.400 -0.059 0.000 2.172 56 D HA -0.201 4.439 4.640 -0.000 0.000 0.196 56 D C 1.425 177.689 176.300 -0.060 0.000 0.999 56 D CA 1.507 55.468 54.000 -0.064 0.000 0.856 56 D CB -0.079 40.694 40.800 -0.045 0.000 0.934 56 D HN 0.584 nan 8.370 nan 0.000 0.453 57 E N 0.585 120.759 120.200 -0.042 0.000 2.058 57 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 57 E C 2.090 178.665 176.600 -0.041 0.000 0.997 57 E CA 0.994 57.376 56.400 -0.031 0.000 0.801 57 E CB -0.100 29.591 29.700 -0.015 0.000 0.746 57 E HN 0.461 nan 8.360 nan 0.000 0.450 58 E N 0.612 120.778 120.200 -0.057 0.000 2.047 58 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 58 E C 2.165 178.681 176.600 -0.140 0.000 0.987 58 E CA 0.796 57.149 56.400 -0.079 0.000 0.799 58 E CB -0.155 29.494 29.700 -0.085 0.000 0.752 58 E HN 0.221 nan 8.360 nan 0.000 0.449 59 A N 1.655 124.365 122.820 -0.184 0.000 1.940 59 A HA -0.277 4.042 4.320 -0.000 0.000 0.219 59 A C 2.029 179.544 177.584 -0.114 0.000 1.176 59 A CA 1.677 53.593 52.037 -0.202 0.000 0.631 59 A CB -0.549 18.335 19.000 -0.194 0.000 0.814 59 A HN 0.279 nan 8.150 nan 0.000 0.446 60 E N -0.204 119.950 120.200 -0.076 0.000 2.333 60 E HA -0.170 4.180 4.350 -0.000 0.000 0.198 60 E C 1.494 178.084 176.600 -0.016 0.000 1.007 60 E CA 1.124 57.500 56.400 -0.039 0.000 0.845 60 E CB -0.044 29.637 29.700 -0.030 0.000 0.766 60 E HN 0.662 nan 8.360 nan 0.000 0.507 61 K N -0.130 120.257 120.400 -0.022 0.000 2.352 61 K HA 0.162 4.482 4.320 -0.000 0.000 0.194 61 K C 0.440 177.054 176.600 0.022 0.000 1.038 61 K CA 0.002 56.290 56.287 0.002 0.000 1.023 61 K CB 0.573 33.075 32.500 0.003 0.000 0.840 61 K HN 0.138 nan 8.250 nan 0.000 0.519 62 I N 3.165 123.744 120.570 0.015 0.000 2.270 62 I HA -0.037 4.133 4.170 -0.000 0.000 0.300 62 I C 1.266 177.503 176.117 0.200 0.000 1.186 62 I CA 0.072 61.419 61.300 0.077 0.000 1.431 62 I CB 0.319 38.330 38.000 0.018 0.000 1.485 62 I HN 0.170 nan 8.210 nan 0.000 0.650 63 T N -0.655 113.986 114.554 0.144 0.000 3.067 63 T HA 0.038 4.388 4.350 -0.000 0.000 0.257 63 T C 0.856 175.541 174.700 -0.025 0.000 1.105 63 T CA 0.228 62.421 62.100 0.156 0.000 1.104 63 T CB -0.102 68.801 68.868 0.057 0.000 0.925 63 T HN 0.543 nan 8.240 nan 0.000 0.498 64 T N -1.565 112.902 114.554 -0.145 0.000 2.930 64 T HA 0.613 4.962 4.350 -0.000 0.000 0.290 64 T C 1.183 175.576 174.700 -0.511 0.000 1.052 64 T CA -0.581 61.243 62.100 -0.461 0.000 1.017 64 T CB 1.748 70.480 68.868 -0.227 0.000 1.137 64 T HN -0.181 nan 8.240 nan 0.000 0.511 65 V N 1.020 120.572 119.914 -0.603 0.000 2.287 65 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 65 V C 2.978 179.045 176.094 -0.045 0.000 1.053 65 V CA 2.354 64.505 62.300 -0.248 0.000 1.027 65 V CB -0.987 30.730 31.823 -0.176 0.000 0.646 65 V HN 0.978 nan 8.190 nan 0.000 0.447 66 Q N 0.366 120.124 119.800 -0.069 0.000 2.084 66 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 66 Q C 2.137 178.150 176.000 0.020 0.000 0.978 66 Q CA 2.181 57.973 55.803 -0.018 0.000 0.844 66 Q CB -0.648 28.074 28.738 -0.027 0.000 0.898 66 Q HN 0.613 nan 8.270 nan 0.000 0.426 67 A N 0.078 122.914 122.820 0.026 0.000 1.933 67 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 67 A C 2.251 179.911 177.584 0.127 0.000 1.175 67 A CA 1.841 53.923 52.037 0.076 0.000 0.628 67 A CB -1.087 17.958 19.000 0.074 0.000 0.814 67 A HN 0.510 nan 8.150 nan 0.000 0.444 68 A N 0.014 122.928 122.820 0.157 0.000 1.873 68 A HA -0.067 4.253 4.320 -0.000 0.000 0.215 68 A C 2.114 179.754 177.584 0.094 0.000 1.186 68 A CA 1.492 53.627 52.037 0.164 0.000 0.616 68 A CB -0.617 18.551 19.000 0.280 0.000 0.823 68 A HN 0.475 nan 8.150 nan 0.000 0.442 69 I N 0.102 120.707 120.570 0.058 0.000 2.208 69 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 69 I C 1.818 177.939 176.117 0.007 0.000 1.097 69 I CA 1.595 62.894 61.300 -0.002 0.000 1.363 69 I CB -0.471 37.530 38.000 0.002 0.000 1.051 69 I HN 0.252 nan 8.210 nan 0.000 0.413 70 D N -0.156 120.271 120.400 0.045 0.000 2.144 70 D HA -0.240 4.400 4.640 -0.000 0.000 0.199 70 D C 1.915 178.265 176.300 0.083 0.000 0.984 70 D CA 1.349 55.378 54.000 0.049 0.000 0.834 70 D CB -0.339 40.497 40.800 0.060 0.000 0.955 70 D HN 0.403 nan 8.370 nan 0.000 0.465 71 Y N 0.877 121.196 120.300 0.032 0.000 2.263 71 Y HA -0.131 4.419 4.550 -0.000 0.000 0.292 71 Y C 2.078 178.040 175.900 0.103 0.000 1.130 71 Y CA 0.971 59.125 58.100 0.089 0.000 1.179 71 Y CB 0.044 38.488 38.460 -0.027 0.000 0.998 71 Y HN -0.137 nan 8.280 nan 0.000 0.532 72 I N 0.527 121.147 120.570 0.083 0.000 2.252 72 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 72 I C 1.812 177.860 176.117 -0.114 0.000 1.102 72 I CA 1.240 62.480 61.300 -0.100 0.000 1.385 72 I CB -1.351 36.369 38.000 -0.467 0.000 1.064 72 I HN 0.350 nan 8.210 nan 0.000 0.414 73 N N 1.193 119.835 118.700 -0.097 0.000 2.188 73 N HA -0.101 4.639 4.740 -0.000 0.000 0.184 73 N C 1.966 177.414 175.510 -0.104 0.000 1.018 73 N CA 1.564 54.566 53.050 -0.079 0.000 0.858 73 N CB -0.483 37.970 38.487 -0.057 0.000 0.989 73 N HN 0.409 nan 8.380 nan 0.000 0.426 74 G N -0.732 107.985 108.800 -0.138 0.000 2.421 74 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.217 74 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.217 74 G C 0.842 175.426 174.900 -0.528 0.000 1.143 74 G CA 0.695 45.615 45.100 -0.299 0.000 0.784 74 G HN 0.432 nan 8.290 nan 0.000 0.541 75 H N -1.306 117.567 119.070 -0.328 0.000 2.874 75 H HA 0.260 4.816 4.556 -0.000 0.000 0.264 75 H C 1.076 176.342 175.328 -0.103 0.000 1.007 75 H CA -0.447 55.438 56.048 -0.272 0.000 1.207 75 H CB 0.289 29.751 29.762 -0.499 0.000 1.487 75 H HN 0.317 nan 8.280 nan 0.000 0.505 76 Q N 1.395 121.210 119.800 0.025 0.000 2.286 76 Q HA 0.348 4.688 4.340 -0.000 0.000 0.290 76 Q C -0.477 175.561 176.000 0.063 0.000 1.049 76 Q CA -0.022 55.832 55.803 0.086 0.000 0.923 76 Q CB 0.516 29.316 28.738 0.103 0.000 1.183 76 Q HN 0.438 nan 8.270 nan 0.000 0.383 77 A N 0.000 122.871 122.820 0.084 0.000 0.000 77 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 77 A CA 0.000 52.070 52.037 0.055 0.000 0.000 77 A CB 0.000 19.028 19.000 0.047 0.000 0.000 77 A HN 0.000 nan 8.150 nan 0.000 0.000