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 3kde_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKYCKFCCKA VTGVKLIHVP KCAIKRKLWE QSLGCSLGEN SQICDTHFND DATA SEQUENCE SQWKAAXXKG QTFKRRRLNA DAVPSKV 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.357 176.300 0.094 0.000 0.000 1 M CA 0.000 55.338 55.300 0.064 0.000 0.000 1 M CB 0.000 32.639 32.600 0.066 0.000 0.000 2 K N 2.518 122.972 120.400 0.090 0.000 2.416 2 K HA 0.251 4.572 4.320 0.002 0.000 0.283 2 K C -1.625 175.075 176.600 0.166 0.000 1.037 2 K CA 0.207 56.556 56.287 0.104 0.000 0.995 2 K CB 0.325 32.866 32.500 0.068 0.000 0.938 2 K HN 0.594 nan 8.250 nan 0.000 0.475 3 Y N 2.831 123.152 120.300 0.035 0.000 2.361 3 Y HA 0.222 4.772 4.550 0.001 0.000 0.337 3 Y C -0.833 175.105 175.900 0.064 0.000 0.965 3 Y CA -1.111 57.014 58.100 0.043 0.000 1.091 3 Y CB 1.155 39.635 38.460 0.034 0.000 1.182 3 Y HN 0.692 nan 8.280 nan 0.000 0.450 4 C N 7.583 126.641 119.300 -0.405 0.000 2.347 4 C HA 0.339 4.800 4.460 0.002 0.000 0.353 4 C C 1.369 176.101 174.990 -0.430 0.000 1.273 4 C CA -0.622 58.255 59.018 -0.234 0.000 1.861 4 C CB -0.093 27.626 27.740 -0.035 0.000 2.420 4 C HN 1.091 nan 8.230 nan 0.000 0.542 5 K N 3.860 124.214 120.400 -0.077 0.000 2.211 5 K HA -0.061 4.260 4.320 0.002 0.000 0.203 5 K C 1.274 177.897 176.600 0.038 0.000 1.050 5 K CA 1.765 58.080 56.287 0.045 0.000 0.945 5 K CB -0.418 32.182 32.500 0.167 0.000 0.732 5 K HN 0.802 nan 8.250 nan 0.000 0.451 6 F N -0.298 119.582 119.950 -0.117 0.000 2.179 6 F HA -0.032 4.496 4.527 0.002 0.000 0.292 6 F C 1.663 177.367 175.800 -0.160 0.000 1.089 6 F CA 0.837 58.737 58.000 -0.168 0.000 1.295 6 F CB -0.612 38.184 39.000 -0.341 0.000 1.041 6 F HN 0.001 nan 8.300 nan 0.000 0.487 7 C N -0.205 118.883 119.300 -0.354 0.000 2.448 7 C HA -0.010 4.451 4.460 0.002 0.000 0.280 7 C C 1.478 176.271 174.990 -0.328 0.000 1.398 7 C CA 0.532 59.320 59.018 -0.384 0.000 1.774 7 C CB -2.039 25.624 27.740 -0.128 0.000 1.888 7 C HN 0.720 nan 8.230 nan 0.000 0.519 8 C N 1.649 120.745 119.300 -0.340 0.000 4.365 8 C HA -0.133 4.328 4.460 0.002 0.000 0.299 8 C C 0.389 175.273 174.990 -0.176 0.000 1.409 8 C CA 1.404 60.285 59.018 -0.227 0.000 2.007 8 C CB -3.040 24.656 27.740 -0.074 0.000 1.264 8 C HN 0.843 nan 8.230 nan 0.000 0.777 9 K N -1.185 118.964 120.400 -0.418 0.000 2.555 9 K HA 0.812 5.133 4.320 0.002 0.000 0.279 9 K C -0.397 176.118 176.600 -0.141 0.000 0.986 9 K CA -0.285 55.938 56.287 -0.105 0.000 0.880 9 K CB 1.286 33.757 32.500 -0.050 0.000 1.474 9 K HN 0.505 nan 8.250 nan 0.000 0.433 10 A N 0.995 123.910 122.820 0.159 0.000 2.511 10 A HA 0.431 4.752 4.320 0.002 0.000 0.242 10 A C 0.247 177.855 177.584 0.040 0.000 1.069 10 A CA -0.122 52.003 52.037 0.146 0.000 0.763 10 A CB -0.255 18.832 19.000 0.145 0.000 1.001 10 A HN 0.774 nan 8.150 nan 0.000 0.498 11 V N 0.265 120.199 119.914 0.034 0.000 2.914 11 V HA 0.960 5.081 4.120 0.002 0.000 0.314 11 V C -0.138 175.971 176.094 0.025 0.000 1.084 11 V CA -0.032 62.277 62.300 0.015 0.000 0.963 11 V CB 1.586 33.410 31.823 0.003 0.000 1.025 11 V HN 1.322 nan 8.190 nan 0.000 0.432 12 T N -1.674 112.889 114.554 0.014 0.000 2.903 12 T HA 0.730 5.081 4.350 0.002 0.000 0.299 12 T C 0.774 175.476 174.700 0.004 0.000 1.093 12 T CA -0.027 62.081 62.100 0.013 0.000 1.002 12 T CB 1.212 70.087 68.868 0.012 0.000 1.127 12 T HN 2.589 nan 8.240 nan 0.000 0.488 13 G N 0.234 109.035 108.800 0.002 0.000 2.179 13 G HA2 -0.097 3.864 3.960 0.002 0.000 0.257 13 G HA3 -0.097 3.864 3.960 0.002 0.000 0.257 13 G C 0.103 174.995 174.900 -0.014 0.000 1.010 13 G CA 0.482 45.578 45.100 -0.008 0.000 0.736 13 G HN 1.945 nan 8.290 nan 0.000 0.513 14 V N -4.506 115.405 119.914 -0.006 0.000 3.001 14 V HA 0.872 4.993 4.120 0.002 0.000 0.314 14 V C -0.079 176.021 176.094 0.010 0.000 1.099 14 V CA -2.007 60.289 62.300 -0.006 0.000 0.989 14 V CB 2.067 33.887 31.823 -0.006 0.000 1.040 14 V HN 0.122 nan 8.190 nan 0.000 0.434 15 K N 2.562 122.971 120.400 0.014 0.000 2.143 15 K HA 0.615 4.936 4.320 0.002 0.000 0.272 15 K C -0.777 175.875 176.600 0.088 0.000 1.001 15 K CA -0.382 55.929 56.287 0.041 0.000 0.915 15 K CB 2.098 34.613 32.500 0.026 0.000 1.047 15 K HN 0.648 nan 8.250 nan 0.000 0.458 16 L N 2.967 124.241 121.223 0.084 0.000 2.379 16 L HA 0.407 4.748 4.340 0.002 0.000 0.269 16 L C 0.044 176.990 176.870 0.126 0.000 1.084 16 L CA -0.829 54.070 54.840 0.098 0.000 0.802 16 L CB 0.656 42.736 42.059 0.035 0.000 1.175 16 L HN 0.301 nan 8.230 nan 0.000 0.448 17 I N 1.042 121.720 120.570 0.179 0.000 2.498 17 I HA 0.309 4.480 4.170 0.002 0.000 0.290 17 I C 0.062 176.309 176.117 0.216 0.000 1.032 17 I CA -0.576 60.870 61.300 0.244 0.000 1.073 17 I CB 1.654 39.879 38.000 0.374 0.000 1.251 17 I HN 0.492 nan 8.210 nan 0.000 0.426 18 H N 4.073 123.267 119.070 0.207 0.000 2.629 18 H HA 0.308 4.865 4.556 0.001 0.000 0.357 18 H C 0.030 175.421 175.328 0.106 0.000 1.121 18 H CA -0.215 55.917 56.048 0.140 0.000 1.406 18 H CB 2.207 32.006 29.762 0.061 0.000 1.456 18 H HN 0.447 nan 8.280 nan 0.000 0.579 19 V N 1.165 121.151 119.914 0.119 0.000 3.003 19 V HA 0.252 4.373 4.120 0.002 0.000 0.305 19 V C -2.350 173.493 176.094 -0.418 0.000 1.078 19 V CA -1.882 60.237 62.300 -0.303 0.000 1.083 19 V CB 0.321 32.058 31.823 -0.143 0.000 1.039 19 V HN 0.552 nan 8.190 nan 0.000 0.481 20 P HA 0.160 nan 4.420 nan 0.000 0.268 20 P C 0.653 177.788 177.300 -0.275 0.000 1.205 20 P CA -0.109 62.699 63.100 -0.487 0.000 0.771 20 P CB 0.779 32.116 31.700 -0.606 0.000 0.858 21 K N 2.225 122.519 120.400 -0.177 0.000 2.148 21 K HA -0.079 4.242 4.320 0.002 0.000 0.204 21 K C 0.825 177.359 176.600 -0.110 0.000 1.050 21 K CA 0.712 56.928 56.287 -0.118 0.000 0.942 21 K CB -0.680 31.765 32.500 -0.092 0.000 0.724 21 K HN 0.747 nan 8.250 nan 0.000 0.446 22 C N 1.259 120.485 119.300 -0.123 0.000 2.638 22 C HA 0.532 4.993 4.460 0.002 0.000 0.410 22 C C 2.047 176.976 174.990 -0.103 0.000 1.404 22 C CA -0.257 58.702 59.018 -0.097 0.000 1.651 22 C CB -0.443 27.244 27.740 -0.087 0.000 2.495 22 C HN 0.644 nan 8.230 nan 0.000 0.606 23 A N 5.433 128.212 122.820 -0.069 0.000 1.972 23 A HA -0.069 4.252 4.320 0.002 0.000 0.219 23 A C 1.949 179.503 177.584 -0.050 0.000 1.169 23 A CA 1.720 53.724 52.037 -0.056 0.000 0.635 23 A CB -0.359 18.620 19.000 -0.034 0.000 0.810 23 A HN 0.919 nan 8.150 nan 0.000 0.446 24 I N -0.474 120.070 120.570 -0.042 0.000 2.333 24 I HA -0.152 4.019 4.170 0.002 0.000 0.246 24 I C 3.084 179.187 176.117 -0.023 0.000 1.106 24 I CA 1.321 62.607 61.300 -0.023 0.000 1.411 24 I CB -0.416 37.576 38.000 -0.013 0.000 1.082 24 I HN 0.406 nan 8.210 nan 0.000 0.420 25 K N 1.241 121.610 120.400 -0.052 0.000 2.057 25 K HA -0.187 4.134 4.320 0.002 0.000 0.207 25 K C 2.174 178.682 176.600 -0.154 0.000 1.049 25 K CA 1.745 57.993 56.287 -0.065 0.000 0.931 25 K CB -0.998 31.439 32.500 -0.105 0.000 0.714 25 K HN 0.306 nan 8.250 nan 0.000 0.440 26 R N -0.034 120.331 120.500 -0.225 0.000 2.120 26 R HA -0.142 4.199 4.340 0.002 0.000 0.234 26 R C 2.398 178.671 176.300 -0.046 0.000 1.123 26 R CA 1.815 57.764 56.100 -0.252 0.000 0.975 26 R CB -0.078 30.099 30.300 -0.204 0.000 0.866 26 R HN 0.387 nan 8.270 nan 0.000 0.446 27 K N 0.317 120.711 120.400 -0.010 0.000 2.097 27 K HA -0.107 4.214 4.320 0.002 0.000 0.206 27 K C 1.741 178.390 176.600 0.082 0.000 1.049 27 K CA 1.011 57.319 56.287 0.034 0.000 0.933 27 K CB -0.296 32.215 32.500 0.018 0.000 0.717 27 K HN 0.080 nan 8.250 nan 0.000 0.442 28 L N -0.172 121.119 121.223 0.113 0.000 2.042 28 L HA -0.152 4.189 4.340 0.002 0.000 0.210 28 L C 1.877 178.889 176.870 0.236 0.000 1.076 28 L CA 1.631 56.568 54.840 0.163 0.000 0.749 28 L CB -1.181 41.001 42.059 0.204 0.000 0.893 28 L HN 0.346 nan 8.230 nan 0.000 0.432 29 W N 0.328 121.607 121.300 -0.035 0.000 2.358 29 W HA -0.124 4.536 4.660 0.001 0.000 0.303 29 W C 2.616 179.087 176.519 -0.079 0.000 1.208 29 W CA 0.844 58.150 57.345 -0.065 0.000 1.274 29 W CB -0.812 28.627 29.460 -0.035 0.000 1.138 29 W HN 0.275 nan 8.180 nan 0.000 0.515 30 E N -0.167 120.148 120.200 0.191 0.000 2.058 30 E HA -0.264 4.087 4.350 0.002 0.000 0.194 30 E C 2.029 178.660 176.600 0.051 0.000 0.997 30 E CA 1.610 58.069 56.400 0.099 0.000 0.801 30 E CB -0.415 29.332 29.700 0.078 0.000 0.746 30 E HN 0.447 nan 8.360 nan 0.000 0.450 31 Q N 0.110 119.939 119.800 0.048 0.000 2.079 31 Q HA -0.125 4.216 4.340 0.002 0.000 0.200 31 Q C 2.355 178.344 176.000 -0.018 0.000 0.974 31 Q CA 1.245 57.059 55.803 0.018 0.000 0.840 31 Q CB -0.142 28.609 28.738 0.022 0.000 0.898 31 Q HN 0.088 nan 8.270 nan 0.000 0.430 32 S N 0.245 115.918 115.700 -0.045 0.000 2.383 32 S HA -0.047 4.424 4.470 0.002 0.000 0.227 32 S C 1.777 176.269 174.600 -0.180 0.000 1.026 32 S CA 0.812 58.938 58.200 -0.124 0.000 0.981 32 S CB 0.053 63.137 63.200 -0.194 0.000 0.818 32 S HN 0.275 nan 8.310 nan 0.000 0.472 33 L N -0.200 120.911 121.223 -0.188 0.000 2.408 33 L HA 0.308 4.649 4.340 0.002 0.000 0.215 33 L C 1.622 178.482 176.870 -0.018 0.000 1.081 33 L CA 0.497 55.164 54.840 -0.289 0.000 0.840 33 L CB -0.364 41.432 42.059 -0.438 0.000 1.002 33 L HN 0.519 nan 8.230 nan 0.000 0.468 34 G N 0.916 109.729 108.800 0.021 0.000 2.182 34 G HA2 -0.249 3.712 3.960 0.002 0.000 0.248 34 G HA3 -0.249 3.712 3.960 0.002 0.000 0.248 34 G C 0.016 174.976 174.900 0.101 0.000 1.042 34 G CA 0.084 45.223 45.100 0.065 0.000 0.775 34 G HN 0.465 nan 8.290 nan 0.000 0.501 35 C N -1.246 118.121 119.300 0.110 0.000 3.236 35 C HA 0.966 5.427 4.460 0.002 0.000 0.312 35 C C 0.718 175.762 174.990 0.091 0.000 1.374 35 C CA -0.245 58.839 59.018 0.110 0.000 1.455 35 C CB 1.500 29.337 27.740 0.162 0.000 1.834 35 C HN 1.713 nan 8.230 nan 0.000 0.460 36 S N 0.694 116.441 115.700 0.079 0.000 2.584 36 S HA 0.761 5.232 4.470 0.002 0.000 0.273 36 S C -0.858 173.794 174.600 0.086 0.000 1.311 36 S CA -0.386 57.856 58.200 0.071 0.000 1.034 36 S CB 0.238 63.471 63.200 0.055 0.000 0.939 36 S HN 0.798 nan 8.310 nan 0.000 0.513 37 L N 2.350 123.619 121.223 0.076 0.000 2.410 37 L HA 0.654 4.995 4.340 0.002 0.000 0.270 37 L C 0.699 177.599 176.870 0.051 0.000 0.983 37 L CA -0.842 54.047 54.840 0.081 0.000 0.822 37 L CB 2.129 44.244 42.059 0.094 0.000 1.285 37 L HN 0.941 nan 8.230 nan 0.000 0.409 38 G N 0.337 109.172 108.800 0.058 0.000 2.502 38 G HA2 0.306 4.267 3.960 0.002 0.000 0.305 38 G HA3 0.306 4.267 3.960 0.002 0.000 0.305 38 G C 0.662 175.581 174.900 0.031 0.000 1.190 38 G CA -0.174 44.949 45.100 0.039 0.000 0.933 38 G HN 0.875 nan 8.290 nan 0.000 0.503 39 E N -1.037 119.174 120.200 0.017 0.000 2.267 39 E HA -0.152 4.199 4.350 0.002 0.000 0.197 39 E C 1.267 177.895 176.600 0.048 0.000 0.998 39 E CA 1.815 58.220 56.400 0.007 0.000 0.830 39 E CB -0.160 29.537 29.700 -0.005 0.000 0.751 39 E HN 0.554 nan 8.360 nan 0.000 0.491 40 N N -0.119 118.624 118.700 0.071 0.000 2.230 40 N HA 0.118 4.859 4.740 0.002 0.000 0.202 40 N C -0.746 174.845 175.510 0.135 0.000 1.119 40 N CA -0.204 52.916 53.050 0.116 0.000 0.851 40 N CB 0.779 39.319 38.487 0.088 0.000 0.990 40 N HN -0.054 nan 8.380 nan 0.000 0.497 41 S N 0.892 116.664 115.700 0.120 0.000 2.585 41 S HA 0.183 4.654 4.470 0.002 0.000 0.273 41 S C 0.086 174.765 174.600 0.132 0.000 1.339 41 S CA -0.082 58.200 58.200 0.136 0.000 1.028 41 S CB 1.047 64.328 63.200 0.136 0.000 0.906 41 S HN 0.170 nan 8.310 nan 0.000 0.528 42 Q N 0.694 120.569 119.800 0.125 0.000 2.423 42 Q HA 0.718 5.059 4.340 0.002 0.000 0.278 42 Q C -0.746 175.353 176.000 0.166 0.000 1.097 42 Q CA -0.684 55.174 55.803 0.093 0.000 0.809 42 Q CB 2.184 30.902 28.738 -0.034 0.000 1.391 42 Q HN 0.752 nan 8.270 nan 0.000 0.428 43 I N -3.058 117.654 120.570 0.236 0.000 2.934 43 I HA 0.617 4.788 4.170 0.002 0.000 0.306 43 I C -0.578 175.730 176.117 0.318 0.000 1.110 43 I CA -1.239 60.234 61.300 0.289 0.000 1.019 43 I CB 1.632 39.821 38.000 0.314 0.000 1.227 43 I HN 0.571 nan 8.210 nan 0.000 0.434 44 C N 3.510 123.015 119.300 0.342 0.000 2.634 44 C HA 0.002 4.463 4.460 0.002 0.000 0.417 44 C C 1.765 176.865 174.990 0.185 0.000 1.334 44 C CA 0.110 59.211 59.018 0.138 0.000 1.829 44 C CB -0.597 27.059 27.740 -0.139 0.000 2.665 44 C HN 0.973 nan 8.230 nan 0.000 0.614 45 D N 1.417 121.946 120.400 0.216 0.000 2.310 45 D HA -0.137 4.504 4.640 0.002 0.000 0.212 45 D C 1.615 178.123 176.300 0.348 0.000 0.965 45 D CA 1.533 55.792 54.000 0.432 0.000 0.879 45 D CB -0.673 40.349 40.800 0.371 0.000 0.921 45 D HN 0.748 nan 8.370 nan 0.000 0.510 46 T N -2.666 111.897 114.554 0.015 0.000 3.113 46 T HA -0.116 4.235 4.350 0.002 0.000 0.263 46 T C 1.222 175.811 174.700 -0.185 0.000 1.143 46 T CA 0.486 62.533 62.100 -0.087 0.000 1.090 46 T CB -0.576 68.184 68.868 -0.179 0.000 0.922 46 T HN 0.234 nan 8.240 nan 0.000 0.521 47 H N -0.096 118.972 119.070 -0.003 0.000 2.547 47 H HA 0.342 4.899 4.556 0.002 0.000 0.266 47 H C -0.172 174.815 175.328 -0.568 0.000 0.988 47 H CA -0.355 55.514 56.048 -0.299 0.000 1.147 47 H CB -0.227 29.265 29.762 -0.450 0.000 1.365 47 H HN 0.446 nan 8.280 nan 0.000 0.589 48 F N 1.551 121.507 119.950 0.010 0.000 2.483 48 F HA 0.217 4.745 4.527 0.001 0.000 0.329 48 F C 1.108 176.957 175.800 0.082 0.000 1.064 48 F CA -1.158 56.823 58.000 -0.032 0.000 0.986 48 F CB 0.998 39.930 39.000 -0.114 0.000 1.218 48 F HN -0.010 nan 8.300 nan 0.000 0.484 49 N N -0.039 118.798 118.700 0.228 0.000 2.482 49 N HA 0.095 4.836 4.740 0.002 0.000 0.279 49 N C -0.004 175.702 175.510 0.326 0.000 1.182 49 N CA -0.522 52.651 53.050 0.204 0.000 0.969 49 N CB 1.285 39.826 38.487 0.090 0.000 1.201 49 N HN 0.552 nan 8.380 nan 0.000 0.523 50 D N 0.721 121.271 120.400 0.249 0.000 2.157 50 D HA -0.228 4.413 4.640 0.002 0.000 0.191 50 D C 1.917 178.386 176.300 0.282 0.000 1.004 50 D CA 2.123 56.270 54.000 0.246 0.000 0.854 50 D CB -0.283 40.576 40.800 0.098 0.000 0.936 50 D HN 0.685 nan 8.370 nan 0.000 0.446 51 S N -0.862 114.934 115.700 0.159 0.000 2.507 51 S HA -0.123 4.348 4.470 0.002 0.000 0.235 51 S C 1.521 176.155 174.600 0.057 0.000 0.988 51 S CA 0.624 58.879 58.200 0.091 0.000 0.944 51 S CB -0.219 63.008 63.200 0.046 0.000 0.762 51 S HN 0.360 nan 8.310 nan 0.000 0.526 52 Q N -0.471 119.347 119.800 0.030 0.000 2.319 52 Q HA 0.209 4.550 4.340 0.002 0.000 0.202 52 Q C -0.943 174.809 176.000 -0.413 0.000 0.896 52 Q CA -0.221 55.469 55.803 -0.188 0.000 0.942 52 Q CB 0.233 28.833 28.738 -0.229 0.000 1.083 52 Q HN 0.670 nan 8.270 nan 0.000 0.510 53 W N 1.627 122.882 121.300 -0.076 0.000 2.496 53 W HA 0.327 4.988 4.660 0.002 0.000 0.327 53 W C 0.281 176.737 176.519 -0.105 0.000 1.086 53 W CA -0.774 56.505 57.345 -0.110 0.000 1.222 53 W CB 0.815 30.208 29.460 -0.113 0.000 1.304 53 W HN -0.282 nan 8.180 nan 0.000 0.547 54 K N 1.837 122.281 120.400 0.074 0.000 2.319 54 K HA 0.399 4.720 4.320 0.002 0.000 0.265 54 K C 0.395 176.964 176.600 -0.051 0.000 1.000 54 K CA -0.248 56.034 56.287 -0.008 0.000 0.943 54 K CB 0.556 33.034 32.500 -0.036 0.000 0.950 54 K HN 0.610 nan 8.250 nan 0.000 0.485 55 A N 1.414 124.201 122.820 -0.054 0.000 2.296 55 A HA 0.531 4.852 4.320 0.002 0.000 0.264 55 A C -0.052 177.454 177.584 -0.131 0.000 1.097 55 A CA -0.118 51.882 52.037 -0.062 0.000 0.811 55 A CB 0.529 19.519 19.000 -0.016 0.000 1.072 55 A HN 0.787 nan 8.150 nan 0.000 0.495 60 G N 1.317 110.130 108.800 0.023 0.000 3.181 60 G HA2 0.085 4.046 3.960 0.002 0.000 0.219 60 G HA3 0.085 4.046 3.960 0.002 0.000 0.219 60 G C 0.431 175.337 174.900 0.010 0.000 1.182 60 G CA 0.426 45.533 45.100 0.012 0.000 0.791 60 G HN 0.272 nan 8.290 nan 0.000 0.537 61 Q N 0.262 120.083 119.800 0.036 0.000 2.262 61 Q HA 0.519 4.860 4.340 0.002 0.000 0.272 61 Q C 0.167 176.207 176.000 0.067 0.000 1.076 61 Q CA 0.247 56.065 55.803 0.024 0.000 0.905 61 Q CB 0.341 29.173 28.738 0.157 0.000 1.182 61 Q HN 0.265 nan 8.270 nan 0.000 0.390 62 T N 1.550 116.060 114.554 -0.074 0.000 2.888 62 T HA 0.815 5.166 4.350 0.002 0.000 0.284 62 T C -1.128 173.467 174.700 -0.175 0.000 1.017 62 T CA -0.427 61.673 62.100 0.001 0.000 1.022 62 T CB 0.402 69.255 68.868 -0.025 0.000 1.013 62 T HN 0.481 nan 8.240 nan 0.000 0.465 63 F N 1.822 121.775 119.950 0.005 0.000 2.563 63 F HA 0.460 4.988 4.527 0.001 0.000 0.316 63 F C 1.281 177.085 175.800 0.007 0.000 1.076 63 F CA -0.943 57.063 58.000 0.009 0.000 0.921 63 F CB 2.399 41.407 39.000 0.014 0.000 1.209 63 F HN 0.428 nan 8.300 nan 0.000 0.462 64 K N 0.516 121.008 120.400 0.153 0.000 2.308 64 K HA 0.310 4.631 4.320 0.002 0.000 0.197 64 K C 0.284 176.958 176.600 0.123 0.000 1.049 64 K CA 0.329 56.678 56.287 0.103 0.000 0.991 64 K CB 0.344 32.876 32.500 0.054 0.000 0.836 64 K HN 0.550 nan 8.250 nan 0.000 0.500 65 R N 0.523 121.133 120.500 0.183 0.000 2.532 65 R HA 0.425 4.766 4.340 0.002 0.000 0.297 65 R C -0.722 175.687 176.300 0.182 0.000 0.984 65 R CA -0.696 55.498 56.100 0.158 0.000 0.884 65 R CB 2.118 32.505 30.300 0.144 0.000 1.182 65 R HN 0.022 nan 8.270 nan 0.000 0.442 66 R N 2.062 122.629 120.500 0.111 0.000 2.438 66 R HA 0.207 4.548 4.340 0.002 0.000 0.287 66 R C -0.409 176.025 176.300 0.224 0.000 1.077 66 R CA -0.129 56.026 56.100 0.090 0.000 1.034 66 R CB 0.608 30.882 30.300 -0.044 0.000 0.993 66 R HN 0.336 nan 8.270 nan 0.000 0.459 67 R N 3.994 124.618 120.500 0.207 0.000 2.599 67 R HA 0.332 4.673 4.340 0.002 0.000 0.295 67 R C -0.519 175.830 176.300 0.082 0.000 0.963 67 R CA -0.941 55.249 56.100 0.151 0.000 0.883 67 R CB 1.310 31.666 30.300 0.093 0.000 1.171 67 R HN 0.562 nan 8.270 nan 0.000 0.450 68 L N 2.162 123.270 121.223 -0.192 0.000 2.452 68 L HA 0.135 4.476 4.340 0.002 0.000 0.267 68 L C 0.644 177.368 176.870 -0.244 0.000 1.188 68 L CA -0.417 54.115 54.840 -0.512 0.000 0.821 68 L CB 0.283 41.909 42.059 -0.723 0.000 1.102 68 L HN 0.366 nan 8.230 nan 0.000 0.470 69 N N 1.317 119.871 118.700 -0.243 0.000 2.293 69 N HA -0.059 4.682 4.740 0.002 0.000 0.253 69 N C 0.722 176.176 175.510 -0.093 0.000 1.248 69 N CA 0.546 53.519 53.050 -0.128 0.000 0.845 69 N CB 0.930 39.348 38.487 -0.114 0.000 1.073 69 N HN 0.734 nan 8.380 nan 0.000 0.464 70 A N 2.028 124.826 122.820 -0.036 0.000 2.019 70 A HA -0.142 4.179 4.320 0.002 0.000 0.219 70 A C 1.790 179.395 177.584 0.034 0.000 1.164 70 A CA 2.038 54.076 52.037 0.001 0.000 0.644 70 A CB -0.955 18.048 19.000 0.006 0.000 0.805 70 A HN 0.797 nan 8.150 nan 0.000 0.449 71 D N -0.433 119.978 120.400 0.017 0.000 2.355 71 D HA 0.496 5.137 4.640 0.002 0.000 0.218 71 D C 0.936 177.267 176.300 0.051 0.000 1.004 71 D CA 0.599 54.622 54.000 0.038 0.000 0.880 71 D CB -0.477 40.331 40.800 0.013 0.000 0.911 71 D HN 0.819 nan 8.370 nan 0.000 0.528 72 A N 0.043 122.873 122.820 0.017 0.000 2.520 72 A HA 0.527 4.848 4.320 0.002 0.000 0.245 72 A C 0.039 177.650 177.584 0.044 0.000 1.072 72 A CA 0.138 52.163 52.037 -0.020 0.000 0.761 72 A CB 0.622 19.507 19.000 -0.192 0.000 1.004 72 A HN 0.491 nan 8.150 nan 0.000 0.499 73 V N 6.072 125.929 119.914 -0.097 0.000 2.540 73 V HA 0.444 4.565 4.120 0.002 0.000 0.302 73 V C -2.077 173.644 176.094 -0.622 0.000 1.035 73 V CA -1.400 60.644 62.300 -0.426 0.000 0.873 73 V CB 1.927 33.608 31.823 -0.238 0.000 0.992 73 V HN 0.902 nan 8.190 nan 0.000 0.428 74 P HA 0.248 nan 4.420 nan 0.000 0.274 74 P C -0.615 176.219 177.300 -0.777 0.000 1.246 74 P CA -0.132 62.146 63.100 -1.370 0.000 0.795 74 P CB 1.353 32.037 31.700 -1.694 0.000 1.006 75 S N -0.158 115.168 115.700 -0.623 0.000 2.568 75 S HA 0.286 4.757 4.470 0.002 0.000 0.302 75 S C 0.868 175.208 174.600 -0.434 0.000 1.082 75 S CA -0.756 57.196 58.200 -0.413 0.000 1.009 75 S CB 1.161 64.210 63.200 -0.253 0.000 1.069 75 S HN 0.375 nan 8.310 nan 0.000 0.500 76 K N 1.301 121.498 120.400 -0.339 0.000 2.486 76 K HA 0.352 4.673 4.320 0.002 0.000 0.194 76 K C 0.492 177.073 176.600 -0.031 0.000 1.033 76 K CA 1.039 57.163 56.287 -0.271 0.000 1.004 76 K CB -0.289 32.144 32.500 -0.113 0.000 0.798 76 K HN 0.689 nan 8.250 nan 0.000 0.495 77 V N 0.000 119.894 119.914 -0.034 0.000 0.000 77 V HA 0.000 4.121 4.120 0.002 0.000 0.000 77 V CA 0.000 nan 62.300 nan 0.000 0.000 77 V CB 0.000 nan 31.823 nan 0.000 0.000 77 V HN 0.000 nan 8.190 nan 0.000 0.000