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 3ccs_1_S DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 0.327 1 S C 0.000 174.625 174.600 0.042 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 1 S CB 0.000 63.125 63.200 -0.125 0.000 0.593 2 W N 2.787 124.084 121.300 -0.006 0.000 2.218 2 W HA 0.549 5.209 4.660 -0.000 0.000 0.326 2 W C -0.909 175.604 176.519 -0.009 0.000 1.276 2 W CA -0.275 57.068 57.345 -0.004 0.000 1.210 2 W CB -0.097 29.363 29.460 -0.000 0.000 1.143 2 W HN 0.512 nan 8.180 nan 0.000 0.563 3 D N 1.966 122.510 120.400 0.240 0.000 2.193 3 D HA 0.158 4.798 4.640 0.000 0.000 0.249 3 D C 1.212 177.679 176.300 0.279 0.000 1.034 3 D CA -0.529 53.538 54.000 0.112 0.000 0.902 3 D CB 2.867 43.706 40.800 0.066 0.000 1.182 3 D HN 0.127 nan 8.370 nan 0.000 0.436 4 V N 1.725 121.732 119.914 0.154 0.000 2.270 4 V HA -0.113 4.007 4.120 0.000 0.000 0.245 4 V C 1.269 177.442 176.094 0.132 0.000 1.043 4 V CA 1.025 63.462 62.300 0.228 0.000 1.014 4 V CB -0.177 31.702 31.823 0.093 0.000 0.645 4 V HN 0.490 nan 8.190 nan 0.000 0.447 5 I N 0.489 121.076 120.570 0.029 0.000 2.312 5 I HA 0.149 4.319 4.170 0.000 0.000 0.291 5 I C 1.127 177.296 176.117 0.087 0.000 1.031 5 I CA 0.099 61.393 61.300 -0.011 0.000 1.293 5 I CB 1.191 39.089 38.000 -0.169 0.000 1.403 5 I HN 0.114 nan 8.210 nan 0.000 0.484 6 K N 4.596 125.094 120.400 0.164 0.000 2.044 6 K HA 0.092 4.412 4.320 0.000 0.000 0.204 6 K C -0.165 176.662 176.600 0.379 0.000 1.045 6 K CA 0.813 57.256 56.287 0.261 0.000 0.951 6 K CB 0.242 32.954 32.500 0.354 0.000 0.738 6 K HN 0.810 nan 8.250 nan 0.000 0.443 7 H N -3.360 115.821 119.070 0.185 0.000 2.951 7 H HA 0.269 4.825 4.556 0.000 0.000 0.292 7 H C -3.206 172.334 175.328 0.353 0.000 1.412 7 H CA -1.976 54.209 56.048 0.228 0.000 1.206 7 H CB 0.961 30.811 29.762 0.147 0.000 1.862 7 H HN -0.252 nan 8.280 nan 0.000 0.502 8 P HA 0.077 nan 4.420 nan 0.000 0.275 8 P C -0.841 176.405 177.300 -0.091 0.000 1.227 8 P CA -0.130 63.013 63.100 0.071 0.000 0.781 8 P CB 0.434 32.166 31.700 0.053 0.000 0.906 9 H N 3.028 121.944 119.070 -0.257 0.000 2.787 9 H HA 0.256 4.812 4.556 -0.000 0.000 0.275 9 H C -0.841 174.394 175.328 -0.154 0.000 1.183 9 H CA -0.375 55.555 56.048 -0.197 0.000 1.290 9 H CB 0.484 30.137 29.762 -0.181 0.000 1.438 9 H HN 0.099 nan 8.280 nan 0.000 0.487 10 V N 6.934 126.690 119.914 -0.262 0.000 2.288 10 V HA 0.304 4.424 4.120 0.000 0.000 0.266 10 V C -0.369 175.590 176.094 -0.226 0.000 1.048 10 V CA 0.003 62.186 62.300 -0.195 0.000 0.842 10 V CB 0.737 32.489 31.823 -0.117 0.000 1.064 10 V HN 0.904 nan 8.190 nan 0.000 0.472 11 T N 0.944 115.384 114.554 -0.189 0.000 2.883 11 T HA 0.501 4.851 4.350 0.000 0.000 0.296 11 T C 0.704 175.357 174.700 -0.079 0.000 1.117 11 T CA -0.353 61.665 62.100 -0.136 0.000 1.006 11 T CB 1.849 70.639 68.868 -0.130 0.000 1.191 11 T HN 0.452 nan 8.240 nan 0.000 0.508 12 E N 0.429 120.594 120.200 -0.058 0.000 2.070 12 E HA -0.196 4.154 4.350 0.000 0.000 0.197 12 E C 1.929 178.501 176.600 -0.048 0.000 1.004 12 E CA 1.478 57.846 56.400 -0.052 0.000 0.805 12 E CB -0.082 29.597 29.700 -0.034 0.000 0.744 12 E HN 0.703 nan 8.360 nan 0.000 0.451 13 K N 0.493 120.881 120.400 -0.020 0.000 2.147 13 K HA -0.110 4.210 4.320 0.000 0.000 0.205 13 K C 2.058 178.643 176.600 -0.024 0.000 1.049 13 K CA 1.093 57.374 56.287 -0.009 0.000 0.936 13 K CB -0.061 32.449 32.500 0.017 0.000 0.722 13 K HN 0.122 nan 8.250 nan 0.000 0.446 14 A N 0.702 123.511 122.820 -0.018 0.000 2.014 14 A HA -0.099 4.221 4.320 0.000 0.000 0.218 14 A C 1.989 179.514 177.584 -0.099 0.000 1.163 14 A CA 1.006 53.020 52.037 -0.037 0.000 0.652 14 A CB -0.272 18.729 19.000 0.001 0.000 0.808 14 A HN 0.247 nan 8.150 nan 0.000 0.449 15 M N 0.373 119.905 119.600 -0.114 0.000 2.132 15 M HA -0.079 4.401 4.480 0.000 0.000 0.263 15 M C 1.612 177.778 176.300 -0.223 0.000 1.065 15 M CA 1.089 56.294 55.300 -0.158 0.000 1.122 15 M CB -1.613 30.898 32.600 -0.148 0.000 1.365 15 M HN 0.390 nan 8.290 nan 0.000 0.411 16 N N 1.152 119.726 118.700 -0.210 0.000 2.058 16 N HA -0.156 4.584 4.740 0.000 0.000 0.191 16 N C 1.240 176.634 175.510 -0.194 0.000 1.037 16 N CA 1.478 54.353 53.050 -0.291 0.000 0.848 16 N CB -0.628 37.798 38.487 -0.102 0.000 1.021 16 N HN 0.304 nan 8.380 nan 0.000 0.422 17 D N 0.539 120.884 120.400 -0.092 0.000 2.221 17 D HA -0.132 4.508 4.640 0.000 0.000 0.204 17 D C 1.876 178.129 176.300 -0.077 0.000 0.982 17 D CA 0.527 54.497 54.000 -0.050 0.000 0.857 17 D CB -0.122 40.652 40.800 -0.043 0.000 0.934 17 D HN 0.311 nan 8.370 nan 0.000 0.475 18 M N 0.031 119.552 119.600 -0.132 0.000 2.193 18 M HA -0.119 4.361 4.480 0.000 0.000 0.265 18 M C 0.842 177.061 176.300 -0.135 0.000 1.071 18 M CA 1.371 56.590 55.300 -0.134 0.000 1.140 18 M CB 0.271 32.776 32.600 -0.158 0.000 1.369 18 M HN -0.190 nan 8.290 nan 0.000 0.423 19 D N 0.285 120.544 120.400 -0.236 0.000 2.113 19 D HA -0.071 4.569 4.640 0.000 0.000 0.206 19 D C 1.774 178.046 176.300 -0.047 0.000 0.979 19 D CA 1.640 55.486 54.000 -0.257 0.000 0.862 19 D CB -0.736 39.682 40.800 -0.637 0.000 1.013 19 D HN 0.449 nan 8.370 nan 0.000 0.455 20 F N 0.357 120.295 119.950 -0.020 0.000 2.502 20 F HA 0.012 4.539 4.527 0.000 0.000 0.298 20 F C 1.986 177.777 175.800 -0.015 0.000 1.111 20 F CA 0.429 58.420 58.000 -0.015 0.000 1.445 20 F CB 0.161 39.153 39.000 -0.014 0.000 1.081 20 F HN -0.075 nan 8.300 nan 0.000 0.558 21 Q N -0.785 119.092 119.800 0.128 0.000 2.113 21 Q HA 0.065 4.405 4.340 0.000 0.000 0.225 21 Q C -0.250 175.768 176.000 0.031 0.000 0.786 21 Q CA -0.188 55.660 55.803 0.074 0.000 0.989 21 Q CB 0.641 29.416 28.738 0.062 0.000 1.174 21 Q HN 0.142 nan 8.270 nan 0.000 0.470 22 N N 1.950 120.657 118.700 0.012 0.000 2.738 22 N HA -0.163 4.577 4.740 0.000 0.000 0.249 22 N C -1.562 173.937 175.510 -0.017 0.000 1.047 22 N CA 0.910 53.956 53.050 -0.006 0.000 0.707 22 N CB -0.564 37.928 38.487 0.010 0.000 0.937 22 N HN 0.169 nan 8.380 nan 0.000 0.545 23 K N 0.401 120.779 120.400 -0.038 0.000 2.345 23 K HA 0.522 4.842 4.320 0.000 0.000 0.255 23 K C -0.371 176.166 176.600 -0.106 0.000 0.934 23 K CA -0.668 55.590 56.287 -0.047 0.000 0.801 23 K CB 1.562 34.041 32.500 -0.035 0.000 1.137 23 K HN 0.071 nan 8.250 nan 0.000 0.424 24 L N 3.006 124.149 121.223 -0.133 0.000 2.322 24 L HA 0.371 4.711 4.340 0.000 0.000 0.281 24 L C -0.234 176.385 176.870 -0.418 0.000 1.014 24 L CA -0.765 53.888 54.840 -0.312 0.000 0.815 24 L CB 1.718 43.570 42.059 -0.345 0.000 1.247 24 L HN 0.478 nan 8.230 nan 0.000 0.421 25 Q N 2.494 121.994 119.800 -0.501 0.000 2.245 25 Q HA 0.637 4.977 4.340 0.000 0.000 0.256 25 Q C -1.505 174.119 176.000 -0.626 0.000 0.942 25 Q CA -0.365 55.208 55.803 -0.384 0.000 0.896 25 Q CB 2.288 30.929 28.738 -0.162 0.000 1.272 25 Q HN 0.365 nan 8.270 nan 0.000 0.442 26 F N -0.105 119.825 119.950 -0.033 0.000 2.599 26 F HA 0.616 5.143 4.527 0.000 0.000 0.311 26 F C -0.456 175.284 175.800 -0.100 0.000 1.076 26 F CA -1.174 56.799 58.000 -0.045 0.000 0.937 26 F CB 1.675 40.678 39.000 0.005 0.000 1.282 26 F HN 0.494 nan 8.300 nan 0.000 0.460 27 A N 2.219 125.074 122.820 0.059 0.000 2.249 27 A HA 0.754 5.074 4.320 0.000 0.000 0.314 27 A C -0.705 176.932 177.584 0.089 0.000 1.290 27 A CA -0.509 51.520 52.037 -0.014 0.000 0.893 27 A CB 0.447 19.335 19.000 -0.187 0.000 1.165 27 A HN 0.846 nan 8.150 nan 0.000 0.530 28 V N 0.010 119.972 119.914 0.080 0.000 3.158 28 V HA 0.566 4.686 4.120 0.000 0.000 0.315 28 V C -0.168 175.954 176.094 0.047 0.000 1.148 28 V CA -1.109 61.242 62.300 0.085 0.000 1.042 28 V CB 1.676 33.546 31.823 0.078 0.000 1.101 28 V HN 0.747 nan 8.190 nan 0.000 0.448 29 D N 1.974 122.401 120.400 0.045 0.000 2.417 29 D HA 0.019 4.659 4.640 0.000 0.000 0.250 29 D C 0.825 177.006 176.300 -0.198 0.000 1.166 29 D CA 0.424 54.363 54.000 -0.102 0.000 0.881 29 D CB 1.298 41.999 40.800 -0.166 0.000 1.164 29 D HN 0.831 nan 8.370 nan 0.000 0.467 30 D N 3.586 123.861 120.400 -0.207 0.000 2.389 30 D HA -0.203 4.437 4.640 0.000 0.000 0.221 30 D C 0.940 177.102 176.300 -0.230 0.000 0.974 30 D CA 0.641 54.535 54.000 -0.176 0.000 0.923 30 D CB -0.030 40.689 40.800 -0.135 0.000 0.892 30 D HN 0.462 nan 8.370 nan 0.000 0.518 31 R N 0.178 120.416 120.500 -0.436 0.000 2.334 31 R HA 0.339 4.679 4.340 0.000 0.000 0.216 31 R C 0.715 176.919 176.300 -0.160 0.000 0.905 31 R CA 0.016 55.876 56.100 -0.400 0.000 1.064 31 R CB 0.596 30.463 30.300 -0.721 0.000 1.046 31 R HN 0.051 nan 8.270 nan 0.000 0.508 32 A N 1.823 124.591 122.820 -0.087 0.000 2.366 32 A HA 0.345 4.665 4.320 0.000 0.000 0.272 32 A C 0.462 178.107 177.584 0.101 0.000 1.135 32 A CA -0.470 51.679 52.037 0.187 0.000 0.804 32 A CB 0.514 19.668 19.000 0.256 0.000 1.064 32 A HN 0.282 nan 8.150 nan 0.000 0.499 33 S N 2.425 118.195 115.700 0.116 0.000 2.645 33 S HA 0.291 4.761 4.470 0.000 0.000 0.266 33 S C 0.882 175.518 174.600 0.060 0.000 1.258 33 S CA -0.328 57.913 58.200 0.069 0.000 0.990 33 S CB 0.858 64.097 63.200 0.064 0.000 0.967 33 S HN 0.659 nan 8.310 nan 0.000 0.556 34 K N 0.837 121.263 120.400 0.044 0.000 2.063 34 K HA -0.091 4.229 4.320 0.000 0.000 0.208 34 K C 2.258 178.883 176.600 0.041 0.000 1.048 34 K CA 1.550 57.861 56.287 0.041 0.000 0.928 34 K CB -1.011 31.509 32.500 0.032 0.000 0.713 34 K HN 0.818 nan 8.250 nan 0.000 0.442 35 G N 1.277 110.099 108.800 0.037 0.000 2.418 35 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 35 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 35 G C 1.184 176.101 174.900 0.029 0.000 1.158 35 G CA 0.703 45.821 45.100 0.030 0.000 0.771 35 G HN 0.331 nan 8.290 nan 0.000 0.545 36 E N -0.151 120.074 120.200 0.042 0.000 2.106 36 E HA -0.063 4.287 4.350 0.000 0.000 0.192 36 E C 2.701 179.320 176.600 0.033 0.000 0.984 36 E CA 0.795 57.219 56.400 0.041 0.000 0.806 36 E CB -0.022 29.731 29.700 0.088 0.000 0.750 36 E HN 0.324 nan 8.360 nan 0.000 0.458 37 V N 1.238 121.178 119.914 0.045 0.000 2.358 37 V HA -0.242 3.878 4.120 0.000 0.000 0.246 37 V C 2.296 178.396 176.094 0.011 0.000 1.047 37 V CA 1.682 63.999 62.300 0.028 0.000 1.035 37 V CB -0.727 31.126 31.823 0.050 0.000 0.658 37 V HN 0.308 nan 8.190 nan 0.000 0.452 38 A N 0.250 123.087 122.820 0.028 0.000 1.851 38 A HA -0.280 4.040 4.320 0.000 0.000 0.216 38 A C 2.044 179.637 177.584 0.014 0.000 1.195 38 A CA 2.166 54.222 52.037 0.031 0.000 0.622 38 A CB -0.790 18.229 19.000 0.033 0.000 0.831 38 A HN 0.530 nan 8.150 nan 0.000 0.444 39 D N 0.058 120.459 120.400 0.001 0.000 2.103 39 D HA -0.171 4.469 4.640 0.000 0.000 0.190 39 D C 2.253 178.532 176.300 -0.035 0.000 0.997 39 D CA 1.903 55.895 54.000 -0.015 0.000 0.833 39 D CB -0.677 40.109 40.800 -0.023 0.000 0.961 39 D HN 0.428 nan 8.370 nan 0.000 0.447 40 A N 0.626 123.414 122.820 -0.053 0.000 1.986 40 A HA -0.167 4.153 4.320 0.000 0.000 0.220 40 A C 2.543 180.054 177.584 -0.121 0.000 1.171 40 A CA 1.473 53.453 52.037 -0.095 0.000 0.640 40 A CB -0.587 18.355 19.000 -0.098 0.000 0.811 40 A HN 0.192 nan 8.150 nan 0.000 0.451 41 V N -0.332 119.542 119.914 -0.066 0.000 2.535 41 V HA -0.171 3.949 4.120 0.000 0.000 0.246 41 V C 2.251 178.403 176.094 0.096 0.000 1.045 41 V CA 1.819 64.132 62.300 0.022 0.000 1.058 41 V CB -0.723 31.149 31.823 0.081 0.000 0.689 41 V HN 0.627 nan 8.190 nan 0.000 0.461 42 E N 0.246 120.476 120.200 0.050 0.000 2.150 42 E HA -0.219 4.131 4.350 0.000 0.000 0.193 42 E C 2.096 178.703 176.600 0.012 0.000 0.985 42 E CA 1.314 57.745 56.400 0.051 0.000 0.814 42 E CB -0.052 29.666 29.700 0.031 0.000 0.752 42 E HN 0.696 nan 8.360 nan 0.000 0.466 43 E N 0.372 120.548 120.200 -0.040 0.000 2.170 43 E HA -0.070 4.280 4.350 0.000 0.000 0.191 43 E C 2.049 178.567 176.600 -0.136 0.000 0.981 43 E CA 0.391 56.747 56.400 -0.073 0.000 0.830 43 E CB 0.195 29.847 29.700 -0.080 0.000 0.775 43 E HN 0.090 nan 8.360 nan 0.000 0.470 44 Q N -0.769 118.883 119.800 -0.248 0.000 2.398 44 Q HA 0.000 4.340 4.340 0.000 0.000 0.204 44 Q C 0.599 176.225 176.000 -0.623 0.000 0.932 44 Q CA 0.906 56.414 55.803 -0.492 0.000 0.916 44 Q CB 0.532 28.825 28.738 -0.740 0.000 1.024 44 Q HN 0.477 nan 8.270 nan 0.000 0.504 45 Y N -1.079 119.222 120.300 0.001 0.000 2.499 45 Y HA 0.125 4.675 4.550 0.000 0.000 0.253 45 Y C -0.079 175.834 175.900 0.022 0.000 1.105 45 Y CA -0.603 57.512 58.100 0.025 0.000 1.240 45 Y CB 1.074 39.568 38.460 0.057 0.000 1.289 45 Y HN -0.041 nan 8.280 nan 0.000 0.534 46 D N 2.015 122.486 120.400 0.118 0.000 2.956 46 D HA -0.124 4.516 4.640 0.000 0.000 0.240 46 D C -0.899 175.457 176.300 0.093 0.000 1.141 46 D CA 0.993 55.039 54.000 0.078 0.000 0.820 46 D CB -0.794 40.040 40.800 0.057 0.000 0.988 46 D HN 0.237 nan 8.370 nan 0.000 0.417 47 V N -1.490 118.483 119.914 0.099 0.000 3.182 47 V HA 0.814 4.934 4.120 0.000 0.000 0.308 47 V C 0.210 176.344 176.094 0.067 0.000 1.240 47 V CA -0.695 61.656 62.300 0.085 0.000 1.063 47 V CB 2.259 34.147 31.823 0.107 0.000 1.076 47 V HN 0.105 nan 8.190 nan 0.000 0.446 48 T N 1.490 116.077 114.554 0.055 0.000 2.821 48 T HA 0.560 4.910 4.350 0.000 0.000 0.307 48 T C -0.293 174.436 174.700 0.048 0.000 1.034 48 T CA -0.219 61.908 62.100 0.045 0.000 0.953 48 T CB 0.937 69.825 68.868 0.033 0.000 0.968 48 T HN 0.685 nan 8.240 nan 0.000 0.462 49 V N 4.203 124.149 119.914 0.053 0.000 2.555 49 V HA 0.154 4.274 4.120 0.000 0.000 0.286 49 V C 1.154 177.274 176.094 0.042 0.000 1.044 49 V CA -0.040 62.294 62.300 0.057 0.000 1.026 49 V CB 1.117 32.978 31.823 0.065 0.000 0.981 49 V HN 0.818 nan 8.190 nan 0.000 0.480 50 E N 2.442 122.666 120.200 0.040 0.000 2.152 50 E HA 0.111 4.461 4.350 0.000 0.000 0.195 50 E C 0.539 177.157 176.600 0.030 0.000 0.934 50 E CA 0.437 56.856 56.400 0.031 0.000 0.869 50 E CB 0.579 30.295 29.700 0.027 0.000 0.842 50 E HN 0.757 nan 8.360 nan 0.000 0.472 51 Q N 0.263 120.084 119.800 0.034 0.000 2.345 51 Q HA 0.452 4.792 4.340 0.000 0.000 0.275 51 Q C -1.808 174.216 176.000 0.040 0.000 1.063 51 Q CA -0.455 55.368 55.803 0.032 0.000 0.819 51 Q CB 2.610 31.363 28.738 0.025 0.000 1.356 51 Q HN -0.134 nan 8.270 nan 0.000 0.418 52 V N 3.894 123.831 119.914 0.039 0.000 2.443 52 V HA 0.448 4.568 4.120 0.000 0.000 0.293 52 V C -0.759 175.356 176.094 0.034 0.000 1.021 52 V CA -0.733 61.595 62.300 0.047 0.000 0.848 52 V CB 1.791 33.648 31.823 0.055 0.000 0.998 52 V HN 0.763 nan 8.190 nan 0.000 0.424 53 N N 2.773 121.490 118.700 0.028 0.000 2.372 53 N HA 0.608 5.348 4.740 0.000 0.000 0.291 53 N C -0.350 175.167 175.510 0.011 0.000 1.024 53 N CA -0.314 52.745 53.050 0.015 0.000 0.873 53 N CB 2.678 41.169 38.487 0.007 0.000 1.206 53 N HN 0.767 nan 8.380 nan 0.000 0.486 54 T N -0.908 113.650 114.554 0.006 0.000 2.942 54 T HA 0.467 4.817 4.350 0.000 0.000 0.289 54 T C -0.560 174.131 174.700 -0.014 0.000 1.044 54 T CA -0.797 61.302 62.100 -0.002 0.000 1.023 54 T CB 2.567 71.439 68.868 0.006 0.000 1.123 54 T HN 0.501 nan 8.240 nan 0.000 0.512 55 Q N 1.181 120.965 119.800 -0.026 0.000 2.327 55 Q HA 0.244 4.584 4.340 0.000 0.000 0.265 55 Q C -1.709 174.269 176.000 -0.036 0.000 0.993 55 Q CA -0.717 55.067 55.803 -0.031 0.000 0.885 55 Q CB 1.642 30.355 28.738 -0.042 0.000 1.379 55 Q HN 0.702 nan 8.270 nan 0.000 0.408 56 N N 2.853 121.536 118.700 -0.028 0.000 2.415 56 N HA 0.173 4.913 4.740 0.000 0.000 0.246 56 N C -0.767 174.728 175.510 -0.025 0.000 1.078 56 N CA 0.273 53.306 53.050 -0.028 0.000 0.942 56 N CB 1.341 39.813 38.487 -0.025 0.000 1.140 56 N HN 0.542 nan 8.380 nan 0.000 0.501 57 T N 2.101 116.639 114.554 -0.027 0.000 2.813 57 T HA 0.101 4.451 4.350 0.000 0.000 0.297 57 T C 1.767 176.464 174.700 -0.005 0.000 1.036 57 T CA -0.222 61.867 62.100 -0.018 0.000 1.044 57 T CB 0.702 69.559 68.868 -0.018 0.000 0.993 57 T HN 0.248 nan 8.240 nan 0.000 0.535 58 M N 1.654 121.255 119.600 0.002 0.000 2.654 58 M HA 0.083 4.563 4.480 0.000 0.000 0.217 58 M C 0.109 176.417 176.300 0.013 0.000 1.183 58 M CA 0.573 55.877 55.300 0.005 0.000 0.991 58 M CB -1.107 31.497 32.600 0.007 0.000 1.749 58 M HN 0.490 nan 8.290 nan 0.000 0.475 59 D N -0.656 119.755 120.400 0.018 0.000 2.433 59 D HA 0.303 4.943 4.640 0.000 0.000 0.211 59 D C 1.429 177.742 176.300 0.022 0.000 1.114 59 D CA 0.682 54.699 54.000 0.029 0.000 0.837 59 D CB 0.631 41.463 40.800 0.053 0.000 0.984 59 D HN 0.466 nan 8.370 nan 0.000 0.505 60 G N 0.631 109.437 108.800 0.009 0.000 2.205 60 G HA2 -0.282 3.678 3.960 0.000 0.000 0.261 60 G HA3 -0.282 3.678 3.960 0.000 0.000 0.261 60 G C 0.263 175.160 174.900 -0.005 0.000 0.980 60 G CA 0.138 45.237 45.100 -0.001 0.000 0.632 60 G HN 0.392 nan 8.290 nan 0.000 0.533 61 E N -0.210 119.996 120.200 0.009 0.000 2.243 61 E HA 0.594 4.944 4.350 0.000 0.000 0.260 61 E C -0.187 176.409 176.600 -0.008 0.000 0.985 61 E CA -0.926 55.481 56.400 0.011 0.000 0.858 61 E CB 1.559 31.294 29.700 0.058 0.000 1.210 61 E HN 0.190 nan 8.360 nan 0.000 0.411 62 K N 1.602 121.994 120.400 -0.013 0.000 2.159 62 K HA 0.227 4.547 4.320 0.000 0.000 0.266 62 K C -0.931 175.653 176.600 -0.028 0.000 0.975 62 K CA -0.530 55.742 56.287 -0.024 0.000 0.865 62 K CB 1.131 33.614 32.500 -0.027 0.000 1.087 62 K HN 0.303 nan 8.250 nan 0.000 0.446 63 K N 2.491 122.855 120.400 -0.059 0.000 2.182 63 K HA 0.501 4.821 4.320 0.000 0.000 0.262 63 K C -1.594 174.977 176.600 -0.049 0.000 0.957 63 K CA -0.624 55.600 56.287 -0.105 0.000 0.842 63 K CB 1.693 34.056 32.500 -0.228 0.000 1.099 63 K HN 0.630 nan 8.250 nan 0.000 0.438 64 A N 3.487 126.308 122.820 0.001 0.000 2.331 64 A HA 0.492 4.812 4.320 0.000 0.000 0.320 64 A C -1.180 176.434 177.584 0.050 0.000 1.138 64 A CA -0.754 51.318 52.037 0.057 0.000 0.790 64 A CB 1.433 20.514 19.000 0.136 0.000 1.206 64 A HN 0.465 nan 8.150 nan 0.000 0.470 65 V N 3.871 123.800 119.914 0.026 0.000 2.275 65 V HA 0.260 4.380 4.120 0.000 0.000 0.272 65 V C -0.239 175.880 176.094 0.041 0.000 1.028 65 V CA -0.440 61.862 62.300 0.004 0.000 0.810 65 V CB 0.926 32.739 31.823 -0.018 0.000 1.043 65 V HN 0.604 nan 8.190 nan 0.000 0.453 66 V N 5.736 125.695 119.914 0.074 0.000 2.364 66 V HA 0.413 4.533 4.120 0.000 0.000 0.272 66 V C 0.474 176.603 176.094 0.057 0.000 1.036 66 V CA -0.524 61.839 62.300 0.104 0.000 0.880 66 V CB 1.324 33.285 31.823 0.230 0.000 0.991 66 V HN 0.802 nan 8.190 nan 0.000 0.460 67 R N 4.909 125.437 120.500 0.047 0.000 2.265 67 R HA 0.598 4.938 4.340 0.000 0.000 0.319 67 R C -0.904 175.419 176.300 0.039 0.000 1.006 67 R CA -0.548 55.570 56.100 0.031 0.000 0.880 67 R CB 0.782 31.098 30.300 0.026 0.000 1.077 67 R HN 0.664 nan 8.270 nan 0.000 0.454 68 L N 2.468 123.710 121.223 0.031 0.000 2.399 68 L HA 0.354 4.694 4.340 0.000 0.000 0.265 68 L C 0.682 177.568 176.870 0.027 0.000 1.089 68 L CA -0.720 54.141 54.840 0.035 0.000 0.802 68 L CB 1.679 43.754 42.059 0.028 0.000 1.180 68 L HN 0.747 nan 8.230 nan 0.000 0.454 69 S N -0.499 115.218 115.700 0.028 0.000 2.614 69 S HA 0.122 4.592 4.470 0.000 0.000 0.265 69 S C 0.768 175.380 174.600 0.021 0.000 1.303 69 S CA -0.616 57.598 58.200 0.024 0.000 1.000 69 S CB 0.971 64.185 63.200 0.023 0.000 0.935 69 S HN 0.681 nan 8.310 nan 0.000 0.551 70 E N 0.856 121.067 120.200 0.018 0.000 2.130 70 E HA -0.207 4.143 4.350 0.000 0.000 0.196 70 E C 1.300 177.910 176.600 0.016 0.000 0.998 70 E CA 1.688 58.098 56.400 0.017 0.000 0.806 70 E CB -0.297 29.412 29.700 0.015 0.000 0.738 70 E HN 0.676 nan 8.360 nan 0.000 0.459 71 D N 1.199 121.610 120.400 0.017 0.000 2.221 71 D HA -0.099 4.541 4.640 0.000 0.000 0.204 71 D C 0.260 176.571 176.300 0.019 0.000 0.982 71 D CA 1.012 55.022 54.000 0.017 0.000 0.857 71 D CB -0.130 40.681 40.800 0.018 0.000 0.934 71 D HN 0.271 nan 8.370 nan 0.000 0.475 72 D N 0.750 121.162 120.400 0.020 0.000 2.228 72 D HA 0.250 4.890 4.640 0.000 0.000 0.247 72 D C -0.752 175.555 176.300 0.012 0.000 0.995 72 D CA -0.435 53.577 54.000 0.020 0.000 0.903 72 D CB 1.995 42.813 40.800 0.029 0.000 1.205 72 D HN -0.187 nan 8.370 nan 0.000 0.459 73 D N -0.085 120.318 120.400 0.005 0.000 2.414 73 D HA 0.386 5.026 4.640 0.000 0.000 0.232 73 D C 0.752 177.038 176.300 -0.023 0.000 1.070 73 D CA -0.628 53.369 54.000 -0.005 0.000 0.839 73 D CB 1.634 42.432 40.800 -0.003 0.000 1.079 73 D HN 0.339 nan 8.370 nan 0.000 0.521 74 A N 3.728 126.528 122.820 -0.033 0.000 1.884 74 A HA -0.300 4.020 4.320 0.000 0.000 0.219 74 A C 1.818 179.354 177.584 -0.081 0.000 1.197 74 A CA 1.768 53.767 52.037 -0.064 0.000 0.637 74 A CB -0.594 18.364 19.000 -0.069 0.000 0.827 74 A HN 0.749 nan 8.150 nan 0.000 0.450 75 Q N -0.725 119.034 119.800 -0.068 0.000 2.135 75 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 75 Q C 1.992 177.959 176.000 -0.055 0.000 0.981 75 Q CA 1.664 57.425 55.803 -0.070 0.000 0.856 75 Q CB -0.219 28.484 28.738 -0.058 0.000 0.902 75 Q HN 0.792 nan 8.270 nan 0.000 0.425 76 E N -0.037 120.139 120.200 -0.040 0.000 2.072 76 E HA -0.122 4.228 4.350 0.000 0.000 0.190 76 E C 2.095 178.677 176.600 -0.030 0.000 0.982 76 E CA 1.129 57.514 56.400 -0.025 0.000 0.803 76 E CB 0.155 29.849 29.700 -0.010 0.000 0.755 76 E HN 0.141 nan 8.360 nan 0.000 0.453 77 V N 1.377 121.261 119.914 -0.050 0.000 2.358 77 V HA -0.231 3.889 4.120 0.000 0.000 0.246 77 V C 2.325 178.347 176.094 -0.119 0.000 1.047 77 V CA 1.789 64.043 62.300 -0.078 0.000 1.035 77 V CB -0.660 31.088 31.823 -0.124 0.000 0.658 77 V HN 0.284 nan 8.190 nan 0.000 0.452 78 A N 0.923 123.665 122.820 -0.129 0.000 1.930 78 A HA -0.186 4.134 4.320 0.000 0.000 0.217 78 A C 2.562 180.109 177.584 -0.063 0.000 1.175 78 A CA 2.100 54.063 52.037 -0.125 0.000 0.627 78 A CB -0.724 18.194 19.000 -0.138 0.000 0.815 78 A HN 0.678 nan 8.150 nan 0.000 0.443 79 S N 1.381 117.053 115.700 -0.046 0.000 2.356 79 S HA -0.290 4.180 4.470 0.000 0.000 0.223 79 S C 2.044 176.644 174.600 0.000 0.000 1.032 79 S CA 1.427 59.613 58.200 -0.023 0.000 1.005 79 S CB -0.697 62.492 63.200 -0.020 0.000 0.867 79 S HN 0.778 nan 8.310 nan 0.000 0.449 80 R N 1.666 122.174 120.500 0.012 0.000 2.193 80 R HA 0.079 4.419 4.340 0.000 0.000 0.229 80 R C 0.885 177.221 176.300 0.060 0.000 1.110 80 R CA 1.080 57.202 56.100 0.038 0.000 0.988 80 R CB -1.093 29.238 30.300 0.053 0.000 0.871 80 R HN 0.650 nan 8.270 nan 0.000 0.458 81 I N 0.000 120.611 120.570 0.068 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.362 61.300 0.104 0.000 0.000 81 I CB 0.000 38.127 38.000 0.211 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000