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 1ocr_1_U DATA FIRST_RESID 7 DATA SEQUENCE KIKNYQTAPF DSRFPNQNQT RNcWQNYLDF HRcEKAMTAK GGDVSVcEWY DATA SEQUENCE RRVYKSLcPI SWVSTWDDRR AEGTFPGKI 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.599 176.600 -0.001 0.000 0.988 7 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 7 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 8 I N 3.793 124.382 120.570 0.032 0.000 2.406 8 I HA 0.426 4.596 4.170 0.000 0.000 0.290 8 I C 0.481 176.695 176.117 0.161 0.000 0.999 8 I CA -0.645 60.728 61.300 0.122 0.000 1.124 8 I CB 1.615 39.737 38.000 0.204 0.000 1.289 8 I HN 0.688 nan 8.210 nan 0.000 0.441 9 K N 4.467 124.943 120.400 0.126 0.000 2.582 9 K HA 0.098 4.418 4.320 0.000 0.000 0.204 9 K C -0.015 176.658 176.600 0.121 0.000 1.221 9 K CA 0.020 56.363 56.287 0.094 0.000 1.048 9 K CB 0.071 32.596 32.500 0.042 0.000 1.011 9 K HN 0.585 nan 8.250 nan 0.000 0.597 10 N N 1.001 119.788 118.700 0.145 0.000 2.327 10 N HA -0.006 4.734 4.740 0.000 0.000 0.231 10 N C -0.936 174.677 175.510 0.172 0.000 1.130 10 N CA -0.414 52.709 53.050 0.122 0.000 0.845 10 N CB 0.157 38.695 38.487 0.086 0.000 1.073 10 N HN 0.151 nan 8.380 nan 0.000 0.496 11 Y N 1.743 122.080 120.300 0.061 0.000 2.544 11 Y HA -0.029 4.521 4.550 0.000 0.000 0.330 11 Y C 1.273 177.181 175.900 0.014 0.000 1.136 11 Y CA 0.718 58.851 58.100 0.056 0.000 1.417 11 Y CB 0.842 39.312 38.460 0.018 0.000 1.229 11 Y HN 0.169 nan 8.280 nan 0.000 0.532 12 Q N 2.645 122.265 119.800 -0.301 0.000 2.263 12 Q HA 0.129 4.469 4.340 0.000 0.000 0.196 12 Q C 0.065 175.714 176.000 -0.585 0.000 0.965 12 Q CA 0.980 56.609 55.803 -0.289 0.000 0.851 12 Q CB 0.705 29.340 28.738 -0.171 0.000 0.948 12 Q HN 0.706 nan 8.270 nan 0.000 0.516 13 T N -1.332 112.704 114.554 -0.862 0.000 2.733 13 T HA 0.486 4.836 4.350 0.000 0.000 0.312 13 T C -1.849 172.442 174.700 -0.682 0.000 1.590 13 T CA -0.241 61.354 62.100 -0.842 0.000 1.005 13 T CB 1.232 69.905 68.868 -0.326 0.000 1.528 13 T HN 0.216 nan 8.240 nan 0.000 0.496 14 A N 4.013 126.646 122.820 -0.311 0.000 2.561 14 A HA 0.492 4.812 4.320 0.000 0.000 0.251 14 A C -1.784 175.823 177.584 0.037 0.000 1.062 14 A CA -0.328 51.690 52.037 -0.031 0.000 0.761 14 A CB -0.637 18.384 19.000 0.034 0.000 0.986 14 A HN 0.630 nan 8.150 nan 0.000 0.510 15 P HA 0.292 nan 4.420 nan 0.000 0.282 15 P C -0.174 177.274 177.300 0.246 0.000 1.287 15 P CA -0.643 62.575 63.100 0.197 0.000 0.792 15 P CB 0.397 32.247 31.700 0.250 0.000 1.163 16 F N 1.107 121.130 119.950 0.121 0.000 2.578 16 F HA 0.121 4.648 4.527 0.000 0.000 0.376 16 F C 0.269 176.172 175.800 0.171 0.000 1.085 16 F CA 0.451 58.529 58.000 0.130 0.000 1.260 16 F CB -0.123 38.934 39.000 0.094 0.000 1.095 16 F HN 0.097 nan 8.300 nan 0.000 0.573 17 D N 3.803 123.898 120.400 -0.508 0.000 2.471 17 D HA 0.128 4.768 4.640 0.000 0.000 0.245 17 D C 0.758 176.696 176.300 -0.602 0.000 1.116 17 D CA -0.012 53.823 54.000 -0.275 0.000 0.853 17 D CB 1.626 42.518 40.800 0.152 0.000 1.123 17 D HN 0.578 nan 8.370 nan 0.000 0.540 18 S N 3.812 119.239 115.700 -0.455 0.000 2.465 18 S HA -0.181 4.289 4.470 0.000 0.000 0.241 18 S C 1.528 175.970 174.600 -0.265 0.000 1.000 18 S CA 0.628 58.653 58.200 -0.292 0.000 0.964 18 S CB -0.104 63.083 63.200 -0.022 0.000 0.763 18 S HN 0.518 nan 8.310 nan 0.000 0.512 19 R N -0.006 120.258 120.500 -0.392 0.000 2.148 19 R HA 0.101 4.441 4.340 0.000 0.000 0.223 19 R C -0.268 175.540 176.300 -0.819 0.000 1.088 19 R CA 0.855 56.555 56.100 -0.668 0.000 0.985 19 R CB -0.234 29.459 30.300 -1.013 0.000 0.880 19 R HN 0.542 nan 8.270 nan 0.000 0.451 20 F N 0.999 120.907 119.950 -0.071 0.000 2.531 20 F HA 0.314 4.841 4.527 0.000 0.000 0.333 20 F C -1.764 173.983 175.800 -0.088 0.000 1.292 20 F CA -2.446 55.534 58.000 -0.033 0.000 1.184 20 F CB 1.466 40.472 39.000 0.009 0.000 1.426 20 F HN -0.153 nan 8.300 nan 0.000 0.559 21 P HA 0.031 nan 4.420 nan 0.000 0.255 21 P C -0.340 177.088 177.300 0.213 0.000 1.248 21 P CA 0.570 63.751 63.100 0.134 0.000 0.807 21 P CB 0.607 32.407 31.700 0.167 0.000 1.150 22 N N -0.072 118.731 118.700 0.171 0.000 2.563 22 N HA 0.152 4.892 4.740 0.000 0.000 0.288 22 N C 1.288 176.883 175.510 0.140 0.000 1.246 22 N CA -0.626 52.513 53.050 0.149 0.000 0.946 22 N CB 0.773 39.331 38.487 0.118 0.000 1.213 22 N HN -0.066 nan 8.380 nan 0.000 0.578 23 Q N -0.055 119.812 119.800 0.112 0.000 2.197 23 Q HA -0.130 4.210 4.340 0.000 0.000 0.207 23 Q C 0.068 176.125 176.000 0.095 0.000 0.984 23 Q CA 1.116 56.977 55.803 0.095 0.000 0.869 23 Q CB -0.137 28.645 28.738 0.074 0.000 0.906 23 Q HN 0.368 nan 8.270 nan 0.000 0.426 24 N N 1.024 119.786 118.700 0.103 0.000 2.401 24 N HA -0.035 4.705 4.740 0.000 0.000 0.255 24 N C -0.029 175.555 175.510 0.123 0.000 1.110 24 N CA 0.301 53.415 53.050 0.106 0.000 0.949 24 N CB 0.855 39.403 38.487 0.102 0.000 1.110 24 N HN 0.075 nan 8.380 nan 0.000 0.490 25 Q N 2.114 121.976 119.800 0.103 0.000 2.219 25 Q HA 0.081 4.421 4.340 0.000 0.000 0.209 25 Q C 0.914 176.955 176.000 0.068 0.000 0.854 25 Q CA 0.070 55.916 55.803 0.070 0.000 0.960 25 Q CB 0.235 29.001 28.738 0.046 0.000 1.116 25 Q HN 0.621 nan 8.270 nan 0.000 0.500 26 T N 1.114 115.756 114.554 0.147 0.000 2.685 26 T HA -0.184 4.166 4.350 0.000 0.000 0.268 26 T C 1.716 176.535 174.700 0.198 0.000 1.034 26 T CA 1.204 63.452 62.100 0.246 0.000 1.149 26 T CB 0.064 69.057 68.868 0.209 0.000 0.860 26 T HN 0.243 nan 8.240 nan 0.000 0.449 27 R N 1.216 121.773 120.500 0.095 0.000 2.092 27 R HA 0.065 4.405 4.340 0.000 0.000 0.231 27 R C 2.314 178.440 176.300 -0.291 0.000 1.119 27 R CA 0.719 56.871 56.100 0.087 0.000 0.970 27 R CB -1.072 29.398 30.300 0.283 0.000 0.864 27 R HN 0.357 nan 8.270 nan 0.000 0.440 28 N N 1.351 119.552 118.700 -0.831 0.000 2.061 28 N HA -0.179 4.561 4.740 0.000 0.000 0.193 28 N C 1.930 177.301 175.510 -0.231 0.000 1.030 28 N CA 1.612 54.027 53.050 -1.058 0.000 0.856 28 N CB -0.488 37.603 38.487 -0.659 0.000 1.023 28 N HN 0.273 nan 8.380 nan 0.000 0.424 29 c N 0.635 119.258 118.600 0.039 0.000 2.455 29 c HA -0.096 4.474 4.570 0.000 0.000 0.281 29 c C 2.601 176.936 174.090 0.409 0.000 1.237 29 c CA 1.100 57.595 56.329 0.277 0.000 1.726 29 c CB -1.821 40.918 42.510 0.382 0.000 2.068 29 c HN 0.667 nan 8.230 nan 0.000 0.466 30 W N 1.176 122.627 121.300 0.252 0.000 2.301 30 W HA -0.305 4.355 4.660 0.000 0.000 0.325 30 W C 2.448 179.028 176.519 0.102 0.000 1.250 30 W CA 2.353 59.775 57.345 0.129 0.000 1.261 30 W CB -1.027 28.448 29.460 0.025 0.000 1.157 30 W HN 0.524 nan 8.180 nan 0.000 0.473 31 Q N 0.934 120.806 119.800 0.119 0.000 2.045 31 Q HA -0.237 4.103 4.340 0.000 0.000 0.206 31 Q C 1.963 177.967 176.000 0.007 0.000 0.991 31 Q CA 2.490 58.301 55.803 0.013 0.000 0.851 31 Q CB -1.031 27.856 28.738 0.248 0.000 0.911 31 Q HN 0.252 nan 8.270 nan 0.000 0.418 32 N N -0.915 117.869 118.700 0.141 0.000 2.223 32 N HA -0.187 4.553 4.740 0.000 0.000 0.185 32 N C 1.567 177.222 175.510 0.242 0.000 1.016 32 N CA 1.312 54.512 53.050 0.250 0.000 0.863 32 N CB -0.348 38.351 38.487 0.352 0.000 0.983 32 N HN 0.403 nan 8.380 nan 0.000 0.429 33 Y N 1.650 121.930 120.300 -0.034 0.000 2.200 33 Y HA -0.053 4.497 4.550 0.000 0.000 0.290 33 Y C 2.301 178.090 175.900 -0.186 0.000 1.137 33 Y CA 1.123 59.027 58.100 -0.327 0.000 1.163 33 Y CB -0.337 37.950 38.460 -0.288 0.000 0.988 33 Y HN -0.057 nan 8.280 nan 0.000 0.518 34 L N -0.205 120.906 121.223 -0.186 0.000 1.961 34 L HA -0.245 4.095 4.340 0.000 0.000 0.210 34 L C 2.193 178.921 176.870 -0.236 0.000 1.072 34 L CA 1.746 56.403 54.840 -0.304 0.000 0.749 34 L CB -0.694 41.077 42.059 -0.480 0.000 0.889 34 L HN 0.175 nan 8.230 nan 0.000 0.432 35 D N -0.301 119.948 120.400 -0.252 0.000 2.157 35 D HA -0.281 4.359 4.640 0.000 0.000 0.191 35 D C 1.789 177.872 176.300 -0.361 0.000 1.004 35 D CA 1.512 55.276 54.000 -0.393 0.000 0.854 35 D CB -0.345 40.039 40.800 -0.693 0.000 0.936 35 D HN 0.240 nan 8.370 nan 0.000 0.446 36 F N 1.106 120.882 119.950 -0.290 0.000 2.046 36 F HA -0.230 4.297 4.527 0.000 0.000 0.297 36 F C 2.328 177.951 175.800 -0.295 0.000 1.123 36 F CA 1.884 59.799 58.000 -0.142 0.000 1.199 36 F CB -0.784 38.208 39.000 -0.013 0.000 0.972 36 F HN 0.056 nan 8.300 nan 0.000 0.474 37 H N -0.209 118.564 119.070 -0.495 0.000 2.489 37 H HA -0.026 4.530 4.556 0.000 0.000 0.295 37 H C 2.201 177.266 175.328 -0.438 0.000 1.082 37 H CA 1.594 57.291 56.048 -0.586 0.000 1.295 37 H CB -0.136 29.322 29.762 -0.506 0.000 1.380 37 H HN 0.285 nan 8.280 nan 0.000 0.548 38 R N -0.953 119.383 120.500 -0.274 0.000 2.100 38 R HA -0.029 4.311 4.340 0.000 0.000 0.220 38 R C 2.413 178.586 176.300 -0.212 0.000 1.091 38 R CA 1.011 56.990 56.100 -0.201 0.000 0.986 38 R CB -0.627 29.574 30.300 -0.166 0.000 0.888 38 R HN 0.349 nan 8.270 nan 0.000 0.444 39 c N 1.504 119.950 118.600 -0.256 0.000 2.476 39 c HA -0.062 4.508 4.570 0.000 0.000 0.278 39 c C 2.633 176.580 174.090 -0.239 0.000 1.274 39 c CA 0.835 57.058 56.329 -0.176 0.000 1.713 39 c CB -0.625 41.847 42.510 -0.064 0.000 2.039 39 c HN 0.534 nan 8.230 nan 0.000 0.484 40 E N 0.495 120.419 120.200 -0.460 0.000 2.058 40 E HA -0.299 4.051 4.350 0.000 0.000 0.194 40 E C 2.244 178.688 176.600 -0.259 0.000 0.997 40 E CA 1.558 57.683 56.400 -0.457 0.000 0.801 40 E CB -0.294 28.913 29.700 -0.820 0.000 0.746 40 E HN 0.651 nan 8.360 nan 0.000 0.450 41 K N -0.103 120.156 120.400 -0.235 0.000 2.026 41 K HA -0.154 4.166 4.320 0.000 0.000 0.208 41 K C 2.117 178.655 176.600 -0.102 0.000 1.048 41 K CA 1.133 57.336 56.287 -0.139 0.000 0.929 41 K CB -0.200 32.231 32.500 -0.115 0.000 0.713 41 K HN 0.183 nan 8.250 nan 0.000 0.439 42 A N 1.274 124.033 122.820 -0.102 0.000 1.865 42 A HA -0.199 4.121 4.320 0.000 0.000 0.217 42 A C 2.086 179.635 177.584 -0.059 0.000 1.191 42 A CA 1.825 53.821 52.037 -0.069 0.000 0.623 42 A CB -0.483 18.481 19.000 -0.061 0.000 0.826 42 A HN 0.274 nan 8.150 nan 0.000 0.444 43 M N -0.321 119.239 119.600 -0.067 0.000 2.279 43 M HA -0.085 4.395 4.480 0.000 0.000 0.264 43 M C 1.912 178.184 176.300 -0.047 0.000 1.062 43 M CA 1.735 57.005 55.300 -0.050 0.000 1.099 43 M CB -1.841 30.729 32.600 -0.050 0.000 1.394 43 M HN 0.423 nan 8.290 nan 0.000 0.426 44 T N 0.388 114.906 114.554 -0.060 0.000 3.009 44 T HA 0.183 4.533 4.350 0.000 0.000 0.258 44 T C 1.748 176.426 174.700 -0.036 0.000 1.063 44 T CA 1.036 63.108 62.100 -0.047 0.000 1.139 44 T CB 0.079 68.914 68.868 -0.056 0.000 0.890 44 T HN 0.459 nan 8.240 nan 0.000 0.471 45 A N 1.078 123.874 122.820 -0.040 0.000 2.169 45 A HA 0.167 4.487 4.320 0.000 0.000 0.212 45 A C 1.687 179.257 177.584 -0.025 0.000 1.153 45 A CA 0.690 52.708 52.037 -0.031 0.000 0.756 45 A CB -0.026 18.954 19.000 -0.034 0.000 0.813 45 A HN 0.320 nan 8.150 nan 0.000 0.471 46 K N -0.616 119.769 120.400 -0.025 0.000 2.564 46 K HA 0.297 4.617 4.320 0.000 0.000 0.205 46 K C 0.336 176.926 176.600 -0.016 0.000 1.053 46 K CA 0.202 56.477 56.287 -0.019 0.000 1.072 46 K CB 0.480 32.969 32.500 -0.019 0.000 0.822 46 K HN 0.456 nan 8.250 nan 0.000 0.497 47 G N 1.375 110.165 108.800 -0.017 0.000 2.354 47 G HA2 -0.211 3.749 3.960 0.000 0.000 0.278 47 G HA3 -0.211 3.749 3.960 0.000 0.000 0.278 47 G C 0.100 174.992 174.900 -0.013 0.000 0.953 47 G CA 0.226 45.318 45.100 -0.014 0.000 1.346 47 G HN 0.486 nan 8.290 nan 0.000 0.467 48 G N 0.279 109.070 108.800 -0.016 0.000 2.975 48 G HA2 0.788 4.748 3.960 0.000 0.000 0.291 48 G HA3 0.788 4.748 3.960 0.000 0.000 0.291 48 G C -0.889 174.004 174.900 -0.012 0.000 1.334 48 G CA 0.071 45.163 45.100 -0.013 0.000 0.843 48 G HN 0.676 nan 8.290 nan 0.000 0.548 49 D N -0.126 120.269 120.400 -0.008 0.000 2.249 49 D HA 0.306 4.946 4.640 0.000 0.000 0.246 49 D C 1.351 177.649 176.300 -0.003 0.000 1.114 49 D CA -0.564 53.434 54.000 -0.004 0.000 0.854 49 D CB 1.749 42.550 40.800 0.001 0.000 1.132 49 D HN 0.573 nan 8.370 nan 0.000 0.461 50 V N 0.315 120.227 119.914 -0.003 0.000 3.461 50 V HA -0.089 4.031 4.120 0.000 0.000 0.267 50 V C 1.609 177.726 176.094 0.038 0.000 1.186 50 V CA 0.896 63.195 62.300 -0.001 0.000 1.154 50 V CB -0.973 30.843 31.823 -0.012 0.000 0.802 50 V HN 0.554 nan 8.190 nan 0.000 0.474 51 S N 1.600 117.319 115.700 0.032 0.000 2.537 51 S HA -0.134 4.336 4.470 0.000 0.000 0.240 51 S C 1.733 176.360 174.600 0.045 0.000 0.981 51 S CA 1.360 59.582 58.200 0.037 0.000 0.948 51 S CB -0.730 62.482 63.200 0.020 0.000 0.759 51 S HN 0.962 nan 8.310 nan 0.000 0.531 52 V N -1.126 118.817 119.914 0.049 0.000 2.535 52 V HA 0.011 4.131 4.120 0.000 0.000 0.246 52 V C 2.278 178.440 176.094 0.113 0.000 1.045 52 V CA 0.806 63.139 62.300 0.056 0.000 1.058 52 V CB -1.663 30.188 31.823 0.046 0.000 0.689 52 V HN 0.594 nan 8.190 nan 0.000 0.461 53 c N 0.708 119.397 118.600 0.148 0.000 2.466 53 c HA 0.027 4.597 4.570 0.000 0.000 0.283 53 c C 2.540 176.862 174.090 0.386 0.000 1.472 53 c CA 0.900 57.401 56.329 0.287 0.000 1.765 53 c CB -1.173 41.386 42.510 0.082 0.000 1.724 53 c HN 0.740 nan 8.230 nan 0.000 0.560 54 E N 1.163 121.487 120.200 0.207 0.000 2.033 54 E HA -0.236 4.114 4.350 0.000 0.000 0.199 54 E C 1.940 178.537 176.600 -0.004 0.000 1.011 54 E CA 1.700 58.157 56.400 0.095 0.000 0.815 54 E CB -0.565 29.152 29.700 0.029 0.000 0.755 54 E HN 0.739 nan 8.360 nan 0.000 0.451 55 W N 0.241 121.407 121.300 -0.224 0.000 2.280 55 W HA -0.388 4.272 4.660 0.000 0.000 0.332 55 W C 1.725 178.057 176.519 -0.312 0.000 1.300 55 W CA 2.278 59.409 57.345 -0.358 0.000 1.274 55 W CB -0.840 28.317 29.460 -0.505 0.000 1.141 55 W HN 0.242 nan 8.180 nan 0.000 0.474 56 Y N 0.139 120.489 120.300 0.083 0.000 2.207 56 Y HA -0.203 4.347 4.550 0.000 0.000 0.287 56 Y C 2.823 178.648 175.900 -0.125 0.000 1.156 56 Y CA 2.190 60.320 58.100 0.051 0.000 1.182 56 Y CB -1.437 37.219 38.460 0.327 0.000 0.979 56 Y HN 0.012 nan 8.280 nan 0.000 0.521 57 R N 0.028 120.390 120.500 -0.230 0.000 2.092 57 R HA -0.114 4.226 4.340 0.000 0.000 0.231 57 R C 2.258 178.040 176.300 -0.863 0.000 1.119 57 R CA 0.766 56.339 56.100 -0.878 0.000 0.970 57 R CB 0.107 29.750 30.300 -1.096 0.000 0.864 57 R HN 0.145 nan 8.270 nan 0.000 0.440 58 R N 0.061 120.136 120.500 -0.708 0.000 2.066 58 R HA -0.068 4.272 4.340 0.000 0.000 0.232 58 R C 2.280 178.217 176.300 -0.605 0.000 1.131 58 R CA 1.005 56.621 56.100 -0.806 0.000 0.955 58 R CB -1.005 28.517 30.300 -1.295 0.000 0.851 58 R HN 0.119 nan 8.270 nan 0.000 0.432 59 V N 1.393 120.947 119.914 -0.600 0.000 2.233 59 V HA -0.292 3.828 4.120 0.000 0.000 0.247 59 V C 2.344 178.401 176.094 -0.061 0.000 1.050 59 V CA 2.182 64.320 62.300 -0.269 0.000 1.010 59 V CB -0.907 30.730 31.823 -0.310 0.000 0.637 59 V HN 0.365 nan 8.190 nan 0.000 0.444 60 Y N 0.844 121.117 120.300 -0.046 0.000 2.256 60 Y HA -0.136 4.414 4.550 0.000 0.000 0.288 60 Y C 2.246 178.169 175.900 0.037 0.000 1.155 60 Y CA 1.314 59.456 58.100 0.070 0.000 1.203 60 Y CB -0.701 37.877 38.460 0.196 0.000 0.980 60 Y HN 0.029 nan 8.280 nan 0.000 0.530 61 K N 0.589 120.728 120.400 -0.435 0.000 2.057 61 K HA -0.070 4.250 4.320 0.000 0.000 0.206 61 K C 2.292 178.821 176.600 -0.118 0.000 1.050 61 K CA 1.219 57.299 56.287 -0.346 0.000 0.935 61 K CB -0.402 31.791 32.500 -0.511 0.000 0.715 61 K HN 0.432 nan 8.250 nan 0.000 0.439 62 S N 1.353 117.004 115.700 -0.082 0.000 2.356 62 S HA -0.050 4.420 4.470 0.000 0.000 0.223 62 S C 2.039 176.624 174.600 -0.025 0.000 1.032 62 S CA 1.060 59.248 58.200 -0.021 0.000 1.005 62 S CB -0.088 63.136 63.200 0.041 0.000 0.867 62 S HN 0.190 nan 8.310 nan 0.000 0.449 63 L N 0.381 121.606 121.223 0.005 0.000 2.202 63 L HA 0.112 4.452 4.340 0.000 0.000 0.205 63 L C 0.730 177.571 176.870 -0.048 0.000 1.083 63 L CA -0.009 54.826 54.840 -0.008 0.000 0.790 63 L CB -0.452 41.626 42.059 0.031 0.000 0.942 63 L HN 0.241 nan 8.230 nan 0.000 0.452 64 c N 1.232 119.857 118.600 0.042 0.000 2.637 64 c HA 0.276 4.846 4.570 0.000 0.000 0.418 64 c C -1.734 172.221 174.090 -0.225 0.000 1.319 64 c CA -1.265 55.042 56.329 -0.037 0.000 1.949 64 c CB -0.197 42.446 42.510 0.221 0.000 2.639 64 c HN 0.072 nan 8.230 nan 0.000 0.594 65 P HA 0.085 nan 4.420 nan 0.000 0.269 65 P C 1.052 178.171 177.300 -0.302 0.000 1.215 65 P CA -0.142 62.630 63.100 -0.547 0.000 0.780 65 P CB 0.366 31.425 31.700 -1.068 0.000 0.898 66 I N 1.191 121.651 120.570 -0.183 0.000 2.118 66 I HA -0.247 3.923 4.170 0.000 0.000 0.241 66 I C 1.997 178.072 176.117 -0.069 0.000 1.070 66 I CA 2.046 63.295 61.300 -0.086 0.000 1.327 66 I CB -1.944 36.019 38.000 -0.061 0.000 1.034 66 I HN 0.330 nan 8.210 nan 0.000 0.405 67 S N -0.184 115.474 115.700 -0.070 0.000 2.400 67 S HA -0.216 4.254 4.470 0.000 0.000 0.232 67 S C 1.696 176.301 174.600 0.009 0.000 1.025 67 S CA 1.119 59.316 58.200 -0.004 0.000 0.993 67 S CB -0.617 62.610 63.200 0.045 0.000 0.808 67 S HN 0.420 nan 8.310 nan 0.000 0.478 68 W N 1.700 122.753 121.300 -0.411 0.000 2.407 68 W HA 0.126 4.786 4.660 0.000 0.000 0.305 68 W C 2.503 178.421 176.519 -1.001 0.000 1.196 68 W CA -0.584 56.247 57.345 -0.856 0.000 1.311 68 W CB -1.455 27.405 29.460 -1.001 0.000 1.135 68 W HN 0.108 nan 8.180 nan 0.000 0.514 69 V N 0.437 120.173 119.914 -0.296 0.000 2.332 69 V HA -0.331 3.789 4.120 0.000 0.000 0.248 69 V C 2.293 178.407 176.094 0.033 0.000 1.055 69 V CA 2.315 64.582 62.300 -0.055 0.000 1.038 69 V CB -1.441 30.497 31.823 0.192 0.000 0.651 69 V HN 0.079 nan 8.190 nan 0.000 0.450 70 S N 0.710 116.413 115.700 0.004 0.000 2.353 70 S HA -0.248 4.222 4.470 0.000 0.000 0.222 70 S C 2.237 176.862 174.600 0.042 0.000 1.035 70 S CA 2.189 60.413 58.200 0.039 0.000 1.025 70 S CB -0.763 62.450 63.200 0.021 0.000 0.902 70 S HN 0.871 nan 8.310 nan 0.000 0.440 71 T N -0.567 113.972 114.554 -0.024 0.000 2.720 71 T HA -0.151 4.199 4.350 0.000 0.000 0.268 71 T C 1.506 176.325 174.700 0.198 0.000 1.037 71 T CA 1.195 63.314 62.100 0.031 0.000 1.144 71 T CB -0.587 68.261 68.868 -0.033 0.000 0.864 71 T HN 0.408 nan 8.240 nan 0.000 0.444 72 W N 2.344 123.680 121.300 0.060 0.000 2.358 72 W HA 0.062 4.722 4.660 0.000 0.000 0.303 72 W C 2.045 178.581 176.519 0.028 0.000 1.208 72 W CA 0.333 57.726 57.345 0.080 0.000 1.274 72 W CB -1.229 28.101 29.460 -0.217 0.000 1.138 72 W HN 0.319 nan 8.180 nan 0.000 0.515 73 D N 0.175 120.737 120.400 0.271 0.000 2.087 73 D HA -0.176 4.464 4.640 0.000 0.000 0.192 73 D C 1.558 177.923 176.300 0.108 0.000 0.993 73 D CA 1.856 55.942 54.000 0.142 0.000 0.828 73 D CB -0.764 40.133 40.800 0.161 0.000 0.968 73 D HN 0.020 nan 8.370 nan 0.000 0.448 74 D N 0.130 120.604 120.400 0.122 0.000 2.149 74 D HA -0.150 4.490 4.640 0.000 0.000 0.194 74 D C 2.159 178.530 176.300 0.118 0.000 1.001 74 D CA 0.892 54.953 54.000 0.102 0.000 0.849 74 D CB 0.012 40.867 40.800 0.091 0.000 0.939 74 D HN 0.056 nan 8.370 nan 0.000 0.449 75 R N 0.349 120.958 120.500 0.182 0.000 2.073 75 R HA -0.007 4.333 4.340 0.000 0.000 0.234 75 R C 2.350 178.763 176.300 0.188 0.000 1.134 75 R CA 0.850 57.084 56.100 0.223 0.000 0.952 75 R CB -0.620 29.914 30.300 0.389 0.000 0.850 75 R HN 0.316 nan 8.270 nan 0.000 0.433 76 R N 0.373 120.944 120.500 0.118 0.000 2.105 76 R HA -0.057 4.283 4.340 0.000 0.000 0.239 76 R C 2.310 178.627 176.300 0.030 0.000 1.135 76 R CA 1.368 57.474 56.100 0.010 0.000 0.967 76 R CB -0.404 29.765 30.300 -0.217 0.000 0.861 76 R HN 0.225 nan 8.270 nan 0.000 0.442 77 A N 2.039 124.883 122.820 0.040 0.000 1.858 77 A HA -0.222 4.098 4.320 0.000 0.000 0.216 77 A C 1.929 179.541 177.584 0.047 0.000 1.190 77 A CA 1.781 53.842 52.037 0.040 0.000 0.617 77 A CB -0.474 18.553 19.000 0.046 0.000 0.827 77 A HN 0.562 nan 8.150 nan 0.000 0.443 78 E N -1.052 119.185 120.200 0.061 0.000 2.511 78 E HA 0.306 4.656 4.350 0.000 0.000 0.196 78 E C 0.961 177.597 176.600 0.061 0.000 1.066 78 E CA 0.490 56.924 56.400 0.057 0.000 0.871 78 E CB -0.540 29.194 29.700 0.057 0.000 0.863 78 E HN 0.887 nan 8.360 nan 0.000 0.520 79 G N 1.448 110.293 108.800 0.074 0.000 2.176 79 G HA2 -0.328 3.632 3.960 0.000 0.000 0.252 79 G HA3 -0.328 3.632 3.960 0.000 0.000 0.252 79 G C 0.691 175.646 174.900 0.092 0.000 1.024 79 G CA 0.753 45.901 45.100 0.079 0.000 0.755 79 G HN 0.515 nan 8.290 nan 0.000 0.507 80 T N -2.764 111.861 114.554 0.117 0.000 3.174 80 T HA 0.493 4.843 4.350 0.000 0.000 0.269 80 T C 0.474 175.257 174.700 0.138 0.000 1.017 80 T CA -0.299 61.860 62.100 0.098 0.000 0.899 80 T CB 0.174 69.088 68.868 0.076 0.000 1.077 80 T HN 0.718 nan 8.240 nan 0.000 0.552 81 F N 5.234 125.201 119.950 0.029 0.000 2.502 81 F HA 0.333 4.860 4.527 0.000 0.000 0.371 81 F C -0.886 174.925 175.800 0.017 0.000 1.083 81 F CA -2.661 55.356 58.000 0.028 0.000 1.174 81 F CB 1.195 40.203 39.000 0.013 0.000 1.096 81 F HN -0.054 nan 8.300 nan 0.000 0.545 82 P HA -0.011 nan 4.420 nan 0.000 0.220 82 P C 0.585 177.654 177.300 -0.386 0.000 1.148 82 P CA 0.618 63.502 63.100 -0.360 0.000 0.803 82 P CB -0.061 31.443 31.700 -0.327 0.000 0.782 83 G N 0.838 109.157 108.800 -0.801 0.000 2.483 83 G HA2 0.203 4.163 3.960 0.000 0.000 0.248 83 G HA3 0.203 4.163 3.960 0.000 0.000 0.248 83 G C -0.650 174.214 174.900 -0.061 0.000 1.248 83 G CA -0.292 44.613 45.100 -0.325 0.000 0.838 83 G HN -0.022 nan 8.290 nan 0.000 0.566 84 K N 1.282 121.690 120.400 0.012 0.000 2.263 84 K HA 0.384 4.704 4.320 0.000 0.000 0.282 84 K C 0.294 176.921 176.600 0.045 0.000 1.089 84 K CA -0.019 56.290 56.287 0.037 0.000 0.907 84 K CB 0.544 33.052 32.500 0.014 0.000 1.148 84 K HN 0.349 nan 8.250 nan 0.000 0.470 85 I N 0.000 120.619 120.570 0.081 0.000 2.984 85 I HA 0.000 4.170 4.170 0.000 0.000 0.288 85 I CA 0.000 61.310 61.300 0.017 0.000 1.566 85 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 85 I HN 0.000 nan 8.210 nan 0.000 0.494