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 1kp6_1_A DATA FIRST_RESID 1 DATA SEQUENCE NNAFcAGFGL ScKWEcWcTA HGTGNELRYA TAAGcGDHLS KSYYDARAGH DATA SEQUENCE cLFSDDLRNQ FYSHcSSLNN NMScRSLSK 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.579 175.510 0.114 0.000 1.280 1 N CA 0.000 53.091 53.050 0.068 0.000 0.885 1 N CB 0.000 38.512 38.487 0.041 0.000 1.341 2 N N 0.692 119.457 118.700 0.108 0.000 2.188 2 N HA -0.233 nan 4.740 nan 0.000 0.184 2 N C 1.512 177.079 175.510 0.096 0.000 1.018 2 N CA 3.478 56.592 53.050 0.107 0.000 0.858 2 N CB -0.604 37.934 38.487 0.086 0.000 0.989 2 N HN 0.399 8.834 8.380 0.091 0.000 0.426 3 A N 0.888 123.781 122.820 0.122 0.000 1.865 3 A HA -0.223 nan 4.320 nan 0.000 0.217 3 A C 2.479 180.076 177.584 0.022 0.000 1.191 3 A CA 2.927 55.018 52.037 0.090 0.000 0.623 3 A CB -0.644 18.471 19.000 0.192 0.000 0.826 3 A HN -0.359 7.939 8.150 0.138 -0.066 0.444 4 F N -3.183 116.738 119.950 -0.048 0.000 2.367 4 F HA -0.135 nan 4.527 nan 0.000 0.298 4 F C 2.004 177.771 175.800 -0.055 0.000 1.094 4 F CA 2.656 60.651 58.000 -0.009 0.000 1.409 4 F CB -0.251 38.823 39.000 0.122 0.000 1.064 4 F HN -0.020 9.020 8.300 0.560 -0.403 0.528 5 c N 0.578 119.254 118.600 0.127 0.000 2.508 5 c HA -0.316 nan 4.570 nan 0.000 0.280 5 c C 1.992 176.081 174.090 -0.001 0.000 1.262 5 c CA 3.367 59.724 56.329 0.047 0.000 1.706 5 c CB -1.823 40.751 42.510 0.107 0.000 2.078 5 c HN -0.119 8.215 8.230 0.174 0.000 0.480 6 A N -0.726 122.127 122.820 0.054 0.000 2.015 6 A HA -0.142 nan 4.320 nan 0.000 0.219 6 A C 1.071 178.674 177.584 0.031 0.000 1.163 6 A CA 2.582 54.686 52.037 0.111 0.000 0.646 6 A CB -0.561 18.488 19.000 0.082 0.000 0.806 6 A HN 0.030 8.217 8.150 0.062 0.000 0.448 7 G N -3.274 105.385 108.800 -0.236 0.000 2.408 7 G HA2 0.023 nan 3.960 nan 0.000 0.213 7 G HA3 0.023 nan 3.960 nan 0.000 0.213 7 G C 0.395 174.948 174.900 -0.577 0.000 1.177 7 G CA 0.966 45.731 45.100 -0.557 0.000 0.802 7 G HN -0.563 7.561 8.290 -0.240 0.022 0.533 8 F N -2.633 117.153 119.950 -0.274 0.000 2.746 8 F HA 0.244 nan 4.527 nan 0.000 0.320 8 F C 0.478 175.823 175.800 -0.759 0.000 1.097 8 F CA -1.766 56.007 58.000 -0.379 0.000 1.195 8 F CB 1.870 40.719 39.000 -0.252 0.000 1.056 8 F HN -0.231 7.695 8.300 -0.418 0.123 0.562 9 G N 0.001 108.292 108.800 -0.848 0.000 2.147 9 G HA2 -0.422 nan 3.960 nan 0.000 0.244 9 G HA3 -0.422 nan 3.960 nan 0.000 0.244 9 G C -1.058 173.698 174.900 -0.240 0.000 1.005 9 G CA 0.578 45.166 45.100 -0.854 0.000 0.713 9 G HN -0.154 7.657 8.290 -0.623 0.105 0.515 10 L N -0.237 120.957 121.223 -0.048 0.000 2.334 10 L HA 0.294 nan 4.340 nan 0.000 0.276 10 L C 0.007 176.944 176.870 0.112 0.000 1.014 10 L CA -1.054 53.833 54.840 0.078 0.000 0.815 10 L CB 1.638 43.829 42.059 0.221 0.000 1.268 10 L HN -0.564 7.627 8.230 -0.017 0.028 0.428 11 S N -3.036 112.694 115.700 0.050 0.000 3.586 11 S HA -0.330 nan 4.470 nan 0.000 0.309 11 S C -0.562 174.048 174.600 0.016 0.000 1.195 11 S CA 1.169 59.380 58.200 0.018 0.000 0.895 11 S CB -1.657 61.549 63.200 0.010 0.000 0.983 11 S HN 0.371 8.695 8.310 0.024 0.000 0.563 12 c N -0.009 118.595 118.600 0.006 0.000 2.520 12 c HA 0.105 nan 4.570 nan 0.000 0.376 12 c C 0.544 174.596 174.090 -0.063 0.000 1.268 12 c CA -0.096 56.239 56.329 0.010 0.000 2.414 12 c CB 2.018 44.532 42.510 0.006 0.000 2.521 12 c HN 0.067 8.266 8.230 -0.004 0.029 0.618 13 K N -0.498 119.848 120.400 -0.089 0.000 2.380 13 K HA 0.230 nan 4.320 nan 0.000 0.198 13 K C -1.048 175.146 176.600 -0.677 0.000 1.070 13 K CA 0.866 56.937 56.287 -0.360 0.000 1.040 13 K CB 1.656 33.937 32.500 -0.365 0.000 0.903 13 K HN 0.329 8.487 8.250 0.032 0.111 0.549 14 W N -1.815 119.434 121.300 -0.085 0.000 3.022 14 W HA 0.309 nan 4.660 nan 0.000 0.335 14 W C -2.177 174.109 176.519 -0.388 0.000 1.133 14 W CA -1.090 56.135 57.345 -0.200 0.000 1.219 14 W CB 3.885 33.234 29.460 -0.184 0.000 1.409 14 W HN -0.070 8.109 8.180 -0.003 0.000 0.507 15 E N 2.865 123.067 120.200 0.003 0.000 2.255 15 E HA 0.733 nan 4.350 nan 0.000 0.256 15 E C -1.699 174.913 176.600 0.020 0.000 0.887 15 E CA -1.310 55.077 56.400 -0.022 0.000 0.782 15 E CB 2.997 32.779 29.700 0.138 0.000 1.214 15 E HN 0.307 8.757 8.360 0.150 0.000 0.417 16 c N 5.449 123.968 118.600 -0.136 0.000 2.848 16 c HA 0.979 nan 4.570 nan 0.000 0.317 16 c C -1.851 172.337 174.090 0.164 0.000 1.260 16 c CA -1.467 54.784 56.329 -0.130 0.000 1.656 16 c CB 3.819 46.233 42.510 -0.160 0.000 2.174 16 c HN 1.166 9.103 8.230 -0.308 0.109 0.479 17 W N -3.239 118.142 121.300 0.134 0.000 3.275 17 W HA 0.511 nan 4.660 nan 0.000 0.306 17 W C -2.532 174.178 176.519 0.319 0.000 1.259 17 W CA -1.616 55.902 57.345 0.289 0.000 1.194 17 W CB 0.810 30.289 29.460 0.032 0.000 1.375 17 W HN 0.609 8.573 8.180 -0.360 0.000 0.564 18 c N 2.432 121.295 118.600 0.439 0.000 2.539 18 c HA 0.646 nan 4.570 nan 0.000 0.392 18 c C -0.245 173.962 174.090 0.195 0.000 1.269 18 c CA -0.217 56.194 56.329 0.137 0.000 2.250 18 c CB 0.034 42.563 42.510 0.030 0.000 2.584 18 c HN 0.589 9.160 8.230 0.569 0.000 0.589 19 T N -1.659 112.925 114.554 0.051 0.000 2.907 19 T HA 0.719 nan 4.350 nan 0.000 0.292 19 T C -1.579 173.100 174.700 -0.035 0.000 1.043 19 T CA -2.463 59.691 62.100 0.090 0.000 1.003 19 T CB 2.932 71.859 68.868 0.098 0.000 1.084 19 T HN 0.769 8.859 8.240 -0.057 0.116 0.483 20 A N 1.137 123.961 122.820 0.007 0.000 2.440 20 A HA 0.231 nan 4.320 nan 0.000 0.251 20 A C -0.477 177.100 177.584 -0.012 0.000 1.089 20 A CA -0.358 51.658 52.037 -0.035 0.000 0.779 20 A CB 0.817 19.833 19.000 0.028 0.000 1.022 20 A HN 0.513 8.596 8.150 0.069 0.108 0.492 21 H N 2.625 121.702 119.070 0.013 0.000 2.790 21 H HA -0.191 nan 4.556 nan 0.000 0.358 21 H C 2.082 177.420 175.328 0.018 0.000 1.103 21 H CA 0.924 56.977 56.048 0.008 0.000 1.426 21 H CB 0.314 30.073 29.762 -0.005 0.000 1.424 21 H HN 0.505 8.710 8.280 -0.125 0.000 0.599 22 G N 5.090 113.987 108.800 0.162 0.000 2.990 22 G HA2 -0.477 nan 3.960 nan 0.000 0.225 22 G HA3 -0.477 nan 3.960 nan 0.000 0.225 22 G C 0.636 175.582 174.900 0.076 0.000 1.304 22 G CA 1.478 46.634 45.100 0.092 0.000 0.816 22 G HN 0.577 8.971 8.290 0.172 0.000 0.528 23 T N 0.049 114.650 114.554 0.078 0.000 3.040 23 T HA 0.209 nan 4.350 nan 0.000 0.252 23 T C 1.386 176.133 174.700 0.078 0.000 1.064 23 T CA -0.432 61.709 62.100 0.069 0.000 1.110 23 T CB 1.101 70.006 68.868 0.062 0.000 0.921 23 T HN -0.162 8.057 8.240 0.086 0.073 0.480 24 G N 3.213 112.066 108.800 0.088 0.000 2.155 24 G HA2 -0.371 nan 3.960 nan 0.000 0.257 24 G HA3 -0.371 nan 3.960 nan 0.000 0.257 24 G C -0.597 174.381 174.900 0.130 0.000 0.983 24 G CA 0.338 45.501 45.100 0.105 0.000 0.676 24 G HN -0.059 8.283 8.290 0.087 0.000 0.528 25 N N 1.035 119.800 118.700 0.109 0.000 2.492 25 N HA -0.051 nan 4.740 nan 0.000 0.260 25 N C -0.289 175.315 175.510 0.157 0.000 1.215 25 N CA 0.082 53.200 53.050 0.114 0.000 0.923 25 N CB 0.492 39.029 38.487 0.082 0.000 1.092 25 N HN -0.755 7.625 8.380 0.089 0.054 0.448 26 E N 0.939 121.241 120.200 0.170 0.000 2.373 26 E HA 0.223 nan 4.350 nan 0.000 0.267 26 E C -0.409 176.288 176.600 0.161 0.000 1.032 26 E CA 0.580 57.117 56.400 0.228 0.000 0.889 26 E CB 0.784 30.520 29.700 0.059 0.000 0.984 26 E HN 0.182 8.615 8.360 0.123 0.000 0.425 27 L N 4.568 125.915 121.223 0.206 0.000 2.384 27 L HA 0.432 nan 4.340 nan 0.000 0.261 27 L C -0.177 176.775 176.870 0.136 0.000 1.024 27 L CA -1.631 53.294 54.840 0.142 0.000 0.899 27 L CB -0.403 41.730 42.059 0.122 0.000 1.243 27 L HN 0.524 8.943 8.230 0.314 0.000 0.449 28 R N 4.653 125.159 120.500 0.010 0.000 2.096 28 R HA -0.308 nan 4.340 nan 0.000 0.235 28 R C 0.881 177.108 176.300 -0.121 0.000 1.127 28 R CA 3.299 59.361 56.100 -0.064 0.000 0.968 28 R CB -0.370 29.774 30.300 -0.259 0.000 0.861 28 R HN 0.327 8.578 8.270 -0.032 0.000 0.440 29 Y N -0.812 119.551 120.300 0.105 0.000 2.242 29 Y HA -0.224 nan 4.550 nan 0.000 0.291 29 Y C 1.686 177.610 175.900 0.040 0.000 1.137 29 Y CA 2.587 60.713 58.100 0.044 0.000 1.181 29 Y CB -1.292 37.183 38.460 0.024 0.000 0.989 29 Y HN -0.241 7.943 8.280 -0.160 0.000 0.527 30 A N -0.532 122.403 122.820 0.190 0.000 1.898 30 A HA -0.215 nan 4.320 nan 0.000 0.216 30 A C 2.362 180.099 177.584 0.255 0.000 1.181 30 A CA 3.181 55.311 52.037 0.156 0.000 0.620 30 A CB -1.132 17.909 19.000 0.068 0.000 0.819 30 A HN 0.073 8.336 8.150 0.189 0.000 0.442 31 T N 1.696 116.417 114.554 0.277 0.000 2.708 31 T HA -0.349 nan 4.350 nan 0.000 0.266 31 T C 2.420 177.281 174.700 0.267 0.000 1.037 31 T CA 4.878 67.251 62.100 0.456 0.000 1.146 31 T CB -0.458 68.749 68.868 0.564 0.000 0.865 31 T HN -0.162 8.224 8.240 0.243 0.000 0.435 32 A N 0.877 123.671 122.820 -0.043 0.000 1.940 32 A HA -0.240 nan 4.320 nan 0.000 0.219 32 A C 1.790 179.210 177.584 -0.274 0.000 1.176 32 A CA 2.904 54.609 52.037 -0.554 0.000 0.631 32 A CB -0.863 17.698 19.000 -0.731 0.000 0.814 32 A HN 0.363 8.420 8.150 0.022 0.107 0.446 33 A N -2.125 120.586 122.820 -0.180 0.000 2.125 33 A HA -0.142 nan 4.320 nan 0.000 0.219 33 A C 0.701 177.884 177.584 -0.668 0.000 1.156 33 A CA 1.955 53.766 52.037 -0.377 0.000 0.671 33 A CB -0.264 18.675 19.000 -0.102 0.000 0.794 33 A HN -0.210 7.897 8.150 -0.050 0.012 0.459 34 G N -4.744 103.683 108.800 -0.623 0.000 3.863 34 G HA2 0.045 nan 3.960 nan 0.000 0.290 34 G HA3 0.045 nan 3.960 nan 0.000 0.290 34 G C -1.795 173.109 174.900 0.007 0.000 1.018 34 G CA -0.717 43.868 45.100 -0.858 0.000 0.824 34 G HN -0.468 7.496 8.290 -0.264 0.167 0.507 35 c N -0.380 118.296 118.600 0.127 0.000 3.108 35 c HA 0.711 nan 4.570 nan 0.000 0.321 35 c C 0.438 174.639 174.090 0.185 0.000 1.357 35 c CA -1.489 54.973 56.329 0.221 0.000 1.562 35 c CB 2.214 44.886 42.510 0.270 0.000 2.003 35 c HN -0.328 7.779 8.230 0.040 0.148 0.460 36 G N 3.712 112.604 108.800 0.152 0.000 2.596 36 G HA2 -0.460 nan 3.960 nan 0.000 0.304 36 G HA3 -0.460 nan 3.960 nan 0.000 0.304 36 G C 0.438 175.341 174.900 0.004 0.000 1.189 36 G CA 1.888 47.032 45.100 0.073 0.000 0.986 36 G HN 0.452 8.854 8.290 0.187 0.000 0.548 37 D N 5.504 125.832 120.400 -0.120 0.000 2.309 37 D HA -0.136 nan 4.640 nan 0.000 0.212 37 D C 0.636 176.759 176.300 -0.296 0.000 0.968 37 D CA 1.967 55.824 54.000 -0.239 0.000 0.882 37 D CB -0.410 40.180 40.800 -0.351 0.000 0.918 37 D HN 0.418 8.717 8.370 -0.119 0.000 0.503 38 H N -3.738 115.322 119.070 -0.016 0.000 2.553 38 H HA 0.060 nan 4.556 nan 0.000 0.265 38 H C -0.163 175.158 175.328 -0.010 0.000 0.964 38 H CA 0.177 56.209 56.048 -0.027 0.000 1.156 38 H CB 1.316 31.037 29.762 -0.070 0.000 1.411 38 H HN -0.427 7.645 8.280 -0.077 0.162 0.558 39 L N 0.574 121.856 121.223 0.099 0.000 2.568 39 L HA 0.279 nan 4.340 nan 0.000 0.262 39 L C -2.181 174.722 176.870 0.055 0.000 0.980 39 L CA -0.498 54.388 54.840 0.077 0.000 0.882 39 L CB 2.067 44.197 42.059 0.117 0.000 1.198 39 L HN -0.363 7.753 8.230 0.076 0.160 0.425 40 S N 7.779 123.496 115.700 0.027 0.000 2.558 40 S HA -0.203 nan 4.470 nan 0.000 0.293 40 S C -0.477 174.147 174.600 0.040 0.000 1.292 40 S CA 1.943 60.158 58.200 0.025 0.000 1.063 40 S CB 0.268 63.474 63.200 0.011 0.000 0.831 40 S HN 0.385 8.707 8.310 0.019 0.000 0.499 41 K N -2.039 118.399 120.400 0.063 0.000 3.467 41 K HA -0.342 nan 4.320 nan 0.000 0.309 41 K C -1.250 175.456 176.600 0.176 0.000 1.350 41 K CA 1.024 57.369 56.287 0.097 0.000 0.934 41 K CB -1.224 31.322 32.500 0.078 0.000 1.312 41 K HN 0.506 8.788 8.250 0.053 0.000 0.461 42 S N -2.179 113.637 115.700 0.194 0.000 2.690 42 S HA 0.490 nan 4.470 nan 0.000 0.291 42 S C -0.801 173.975 174.600 0.293 0.000 1.138 42 S CA -1.200 57.186 58.200 0.311 0.000 1.013 42 S CB 2.462 65.859 63.200 0.328 0.000 1.053 42 S HN -0.602 7.741 8.310 0.141 0.052 0.539 43 Y N 2.165 122.565 120.300 0.167 0.000 2.346 43 Y HA 0.185 nan 4.550 nan 0.000 0.332 43 Y C -2.746 173.243 175.900 0.149 0.000 0.985 43 Y CA -1.019 57.155 58.100 0.123 0.000 1.112 43 Y CB 3.818 42.322 38.460 0.074 0.000 1.170 43 Y HN 0.596 9.096 8.280 0.367 0.000 0.447 44 Y N 9.518 129.539 120.300 -0.465 0.000 2.383 44 Y HA 0.197 nan 4.550 nan 0.000 0.344 44 Y C -1.775 173.815 175.900 -0.516 0.000 0.986 44 Y CA -1.395 56.517 58.100 -0.314 0.000 1.175 44 Y CB 0.788 39.151 38.460 -0.162 0.000 1.152 44 Y HN 0.340 8.413 8.280 -0.345 0.000 0.511 45 D N 8.429 128.370 120.400 -0.765 0.000 2.428 45 D HA 0.108 nan 4.640 nan 0.000 0.221 45 D C -0.520 175.257 176.300 -0.872 0.000 1.123 45 D CA -2.037 51.641 54.000 -0.538 0.000 0.869 45 D CB 0.754 41.483 40.800 -0.118 0.000 1.032 45 D HN 0.456 8.503 8.370 -0.538 0.000 0.506 46 A N 6.443 128.836 122.820 -0.712 0.000 2.070 46 A HA -0.238 nan 4.320 nan 0.000 0.220 46 A C 2.030 179.451 177.584 -0.271 0.000 1.159 46 A CA 2.605 54.375 52.037 -0.446 0.000 0.656 46 A CB -0.045 18.912 19.000 -0.073 0.000 0.800 46 A HN 0.477 8.327 8.150 -0.499 0.000 0.453 47 R N -1.363 118.993 120.500 -0.239 0.000 2.062 47 R HA -0.215 nan 4.340 nan 0.000 0.229 47 R C 1.935 178.077 176.300 -0.263 0.000 1.128 47 R CA 2.999 58.987 56.100 -0.186 0.000 0.960 47 R CB -0.045 30.177 30.300 -0.131 0.000 0.855 47 R HN -0.310 7.985 8.270 -0.233 -0.165 0.432 48 A N -3.977 118.620 122.820 -0.371 0.000 2.147 48 A HA 0.180 nan 4.320 nan 0.000 0.211 48 A C 0.588 177.755 177.584 -0.696 0.000 1.160 48 A CA -0.148 51.533 52.037 -0.593 0.000 0.781 48 A CB 0.535 19.093 19.000 -0.736 0.000 0.842 48 A HN -0.606 7.633 8.150 -0.352 -0.299 0.475 49 G N -0.390 108.125 108.800 -0.476 0.000 2.198 49 G HA2 -0.382 nan 3.960 nan 0.000 0.257 49 G HA3 -0.382 nan 3.960 nan 0.000 0.257 49 G C -1.516 173.416 174.900 0.053 0.000 1.042 49 G CA 0.548 45.513 45.100 -0.225 0.000 0.791 49 G HN -0.008 7.852 8.290 -0.500 0.130 0.502 50 H N -2.524 116.429 119.070 -0.196 0.000 2.731 50 H HA 0.565 nan 4.556 nan 0.000 0.368 50 H C -2.162 173.171 175.328 0.009 0.000 1.168 50 H CA -2.597 53.458 56.048 0.012 0.000 1.181 50 H CB 4.051 33.800 29.762 -0.022 0.000 1.743 50 H HN -0.600 7.467 8.280 -0.355 0.000 0.547 51 c N 1.368 120.064 118.600 0.160 0.000 2.295 51 c HA 0.758 nan 4.570 nan 0.000 0.331 51 c C -1.806 172.149 174.090 -0.225 0.000 1.280 51 c CA -1.379 54.938 56.329 -0.020 0.000 1.746 51 c CB -0.212 42.106 42.510 -0.321 0.000 2.328 51 c HN 0.779 9.112 8.230 0.171 0.000 0.521 52 L N 7.128 128.293 121.223 -0.096 0.000 2.342 52 L HA 0.965 nan 4.340 nan 0.000 0.271 52 L C -1.967 174.847 176.870 -0.094 0.000 1.008 52 L CA -0.792 53.921 54.840 -0.213 0.000 0.818 52 L CB 2.947 45.033 42.059 0.045 0.000 1.296 52 L HN 1.030 9.207 8.230 0.089 0.106 0.427 53 F N -3.223 116.829 119.950 0.171 0.000 2.678 53 F HA 0.556 nan 4.527 nan 0.000 0.308 53 F C -1.247 174.680 175.800 0.212 0.000 1.118 53 F CA -1.240 56.864 58.000 0.173 0.000 0.959 53 F CB 2.028 41.112 39.000 0.139 0.000 1.305 53 F HN 0.410 8.430 8.300 -0.467 0.000 0.443 54 S N 0.632 116.567 115.700 0.392 0.000 2.355 54 S HA -0.066 nan 4.470 nan 0.000 0.216 54 S C 0.309 175.116 174.600 0.346 0.000 1.037 54 S CA 1.724 60.086 58.200 0.271 0.000 0.955 54 S CB 0.654 63.956 63.200 0.169 0.000 0.877 54 S HN 0.445 8.975 8.310 0.368 0.000 0.488 55 D N 0.852 121.426 120.400 0.290 0.000 2.382 55 D HA -0.040 nan 4.640 nan 0.000 0.240 55 D C -0.448 176.036 176.300 0.307 0.000 1.146 55 D CA 1.216 55.352 54.000 0.227 0.000 0.897 55 D CB 0.828 41.691 40.800 0.105 0.000 1.197 55 D HN -0.851 7.837 8.370 0.250 -0.168 0.432 56 D N 0.384 120.914 120.400 0.217 0.000 2.402 56 D HA -0.004 nan 4.640 nan 0.000 0.235 56 D C -0.138 176.040 176.300 -0.204 0.000 1.226 56 D CA -0.156 53.873 54.000 0.049 0.000 0.918 56 D CB -0.685 40.133 40.800 0.030 0.000 1.043 56 D HN 0.166 8.646 8.370 0.183 0.000 0.506 57 L N 3.609 124.514 121.223 -0.530 0.000 2.741 57 L HA 0.211 nan 4.340 nan 0.000 0.237 57 L C 0.765 177.315 176.870 -0.535 0.000 1.178 57 L CA -1.033 53.377 54.840 -0.718 0.000 0.973 57 L CB -0.636 40.721 42.059 -1.171 0.000 1.255 57 L HN -0.366 7.514 8.230 -0.582 0.000 0.498 58 R N 1.154 121.469 120.500 -0.307 0.000 2.105 58 R HA -0.462 nan 4.340 nan 0.000 0.239 58 R C 1.853 178.161 176.300 0.013 0.000 1.135 58 R CA 4.389 60.448 56.100 -0.069 0.000 0.967 58 R CB -0.464 29.681 30.300 -0.258 0.000 0.861 58 R HN -0.210 8.028 8.270 -0.363 -0.186 0.442 59 N N -1.227 117.434 118.700 -0.064 0.000 2.120 59 N HA -0.259 nan 4.740 nan 0.000 0.188 59 N C 2.400 177.954 175.510 0.074 0.000 1.024 59 N CA 3.135 56.184 53.050 -0.001 0.000 0.852 59 N CB -0.940 37.519 38.487 -0.047 0.000 1.003 59 N HN 0.241 8.528 8.380 -0.136 0.012 0.424 60 Q N 0.356 120.166 119.800 0.017 0.000 2.079 60 Q HA -0.241 nan 4.340 nan 0.000 0.200 60 Q C 2.504 178.578 176.000 0.123 0.000 0.974 60 Q CA 3.344 59.171 55.803 0.040 0.000 0.840 60 Q CB -0.137 28.587 28.738 -0.024 0.000 0.898 60 Q HN -0.631 7.594 8.270 -0.055 0.012 0.430 61 F N 1.291 121.245 119.950 0.007 0.000 2.234 61 F HA -0.337 nan 4.527 nan 0.000 0.299 61 F C 1.222 177.107 175.800 0.141 0.000 1.087 61 F CA 2.630 60.698 58.000 0.114 0.000 1.340 61 F CB 0.324 39.446 39.000 0.204 0.000 1.031 61 F HN 0.127 8.541 8.300 0.190 0.000 0.500 62 Y N 0.098 120.416 120.300 0.030 0.000 2.145 62 Y HA -0.578 nan 4.550 nan 0.000 0.286 62 Y C 1.419 177.255 175.900 -0.107 0.000 1.145 62 Y CA 3.609 61.673 58.100 -0.059 0.000 1.148 62 Y CB -0.071 38.368 38.460 -0.035 0.000 0.981 62 Y HN 0.496 8.766 8.280 0.315 0.198 0.507 63 S N -1.208 114.486 115.700 -0.009 0.000 2.370 63 S HA -0.530 nan 4.470 nan 0.000 0.226 63 S C 2.079 176.562 174.600 -0.195 0.000 1.033 63 S CA 3.534 61.683 58.200 -0.085 0.000 1.011 63 S CB -0.244 62.973 63.200 0.028 0.000 0.852 63 S HN -0.223 8.180 8.310 0.156 0.000 0.457 64 H N 2.408 121.325 119.070 -0.254 0.000 2.293 64 H HA -0.241 nan 4.556 nan 0.000 0.300 64 H C 2.107 177.205 175.328 -0.383 0.000 1.082 64 H CA 3.777 59.645 56.048 -0.300 0.000 1.308 64 H CB 0.132 29.691 29.762 -0.339 0.000 1.375 64 H HN -0.566 7.606 8.280 -0.043 0.083 0.495 65 c N -0.937 117.257 118.600 -0.676 0.000 2.429 65 c HA -0.351 nan 4.570 nan 0.000 0.277 65 c C 2.508 176.278 174.090 -0.534 0.000 1.262 65 c CA 4.097 60.048 56.329 -0.629 0.000 1.733 65 c CB -1.873 40.340 42.510 -0.494 0.000 2.010 65 c HN 0.006 7.884 8.230 -0.587 0.000 0.483 66 S N 1.155 116.520 115.700 -0.558 0.000 2.382 66 S HA -0.367 nan 4.470 nan 0.000 0.228 66 S C 2.405 176.823 174.600 -0.304 0.000 1.027 66 S CA 3.527 61.459 58.200 -0.448 0.000 0.991 66 S CB -0.207 62.662 63.200 -0.552 0.000 0.823 66 S HN 0.369 8.289 8.310 -0.649 0.000 0.469 67 S N 2.226 117.739 115.700 -0.311 0.000 2.419 67 S HA -0.212 nan 4.470 nan 0.000 0.233 67 S C 0.744 175.209 174.600 -0.224 0.000 1.016 67 S CA 3.042 61.106 58.200 -0.226 0.000 0.974 67 S CB -0.041 63.036 63.200 -0.204 0.000 0.786 67 S HN 0.062 8.070 8.310 -0.363 0.084 0.492 68 L N -0.118 120.920 121.223 -0.307 0.000 2.611 68 L HA 0.155 nan 4.340 nan 0.000 0.229 68 L C -0.083 176.673 176.870 -0.189 0.000 1.137 68 L CA -0.600 54.091 54.840 -0.249 0.000 0.901 68 L CB 0.108 41.974 42.059 -0.321 0.000 1.098 68 L HN -0.618 7.229 8.230 -0.411 0.136 0.456 69 N N -1.324 117.270 118.700 -0.177 0.000 2.783 69 N HA -0.398 nan 4.740 nan 0.000 0.247 69 N C -1.641 173.707 175.510 -0.270 0.000 1.089 69 N CA 1.148 54.140 53.050 -0.096 0.000 0.690 69 N CB -1.113 37.371 38.487 -0.005 0.000 0.991 69 N HN -0.037 8.005 8.380 -0.201 0.217 0.552 70 N N -3.148 115.315 118.700 -0.395 0.000 2.380 70 N HA 0.430 nan 4.740 nan 0.000 0.290 70 N C -1.037 174.180 175.510 -0.488 0.000 1.236 70 N CA -0.745 51.979 53.050 -0.545 0.000 0.780 70 N CB 2.802 41.094 38.487 -0.324 0.000 1.438 70 N HN -0.303 7.873 8.380 -0.339 0.000 0.491 71 N N -0.833 117.625 118.700 -0.403 0.000 2.491 71 N HA 0.281 nan 4.740 nan 0.000 0.279 71 N C -1.193 174.222 175.510 -0.158 0.000 1.236 71 N CA -0.229 52.712 53.050 -0.181 0.000 0.982 71 N CB 2.868 41.327 38.487 -0.046 0.000 1.194 71 N HN 0.426 8.558 8.380 -0.413 0.000 0.582 72 M N -1.102 118.447 119.600 -0.085 0.000 2.386 72 M HA 0.305 nan 4.480 nan 0.000 0.293 72 M C -1.916 174.273 176.300 -0.186 0.000 1.120 72 M CA -0.866 54.378 55.300 -0.095 0.000 0.909 72 M CB 3.227 35.852 32.600 0.042 0.000 1.661 72 M HN 0.024 8.306 8.290 -0.012 0.000 0.452 73 S N 5.606 121.003 115.700 -0.505 0.000 2.500 73 S HA 0.390 nan 4.470 nan 0.000 0.301 73 S C -2.126 171.921 174.600 -0.923 0.000 1.092 73 S CA -0.964 56.805 58.200 -0.718 0.000 1.030 73 S CB 2.855 65.463 63.200 -0.988 0.000 1.031 73 S HN 0.613 8.531 8.310 -0.653 0.000 0.483 74 c N 1.051 119.349 118.600 -0.504 0.000 2.802 74 c HA 0.651 nan 4.570 nan 0.000 0.307 74 c C -1.229 172.827 174.090 -0.057 0.000 1.222 74 c CA -1.232 54.930 56.329 -0.279 0.000 1.580 74 c CB 3.659 46.152 42.510 -0.028 0.000 2.119 74 c HN 0.510 8.550 8.230 -0.317 0.000 0.479 75 R N 0.984 121.552 120.500 0.114 0.000 2.534 75 R HA 0.381 nan 4.340 nan 0.000 0.301 75 R C -1.211 175.186 176.300 0.162 0.000 0.961 75 R CA -1.640 54.560 56.100 0.167 0.000 0.871 75 R CB 3.046 33.470 30.300 0.207 0.000 1.170 75 R HN 0.777 9.018 8.270 0.129 0.106 0.446 76 S N 3.021 118.758 115.700 0.061 0.000 2.499 76 S HA 0.178 nan 4.470 nan 0.000 0.275 76 S C 0.300 174.754 174.600 -0.243 0.000 1.257 76 S CA -1.190 56.837 58.200 -0.289 0.000 1.050 76 S CB 0.522 63.541 63.200 -0.302 0.000 0.937 76 S HN 0.500 8.863 8.310 0.088 0.000 0.490 77 L N 9.489 130.509 121.223 -0.338 0.000 2.466 77 L HA 0.084 nan 4.340 nan 0.000 0.248 77 L C -1.120 175.624 176.870 -0.210 0.000 1.240 77 L CA -1.051 53.667 54.840 -0.203 0.000 1.180 77 L CB -1.803 40.155 42.059 -0.169 0.000 1.413 77 L HN 0.211 8.007 8.230 -0.540 0.110 0.406 78 S N 1.626 117.224 115.700 -0.170 0.000 2.513 78 S HA 0.114 nan 4.470 nan 0.000 0.276 78 S C -0.697 173.850 174.600 -0.089 0.000 1.254 78 S CA -0.345 57.773 58.200 -0.137 0.000 1.053 78 S CB 0.865 63.997 63.200 -0.114 0.000 0.958 78 S HN -0.351 7.827 8.310 -0.144 0.045 0.491 79 K N 0.000 120.351 120.400 -0.082 0.000 2.780 79 K HA 0.000 nan 4.320 nan 0.000 0.191 79 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 79 K CB 0.000 32.465 32.500 -0.059 0.000 1.064 79 K HN 0.000 8.194 8.250 -0.093 0.000 0.543