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 2eil_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 0.000 176.614 176.600 0.023 0.000 0.988 7 K CA 0.000 56.300 56.287 0.021 0.000 0.838 7 K CB 0.000 32.509 32.500 0.015 0.000 1.064 8 I N 1.014 121.596 120.570 0.020 0.000 5.588 8 I HA -0.350 3.820 4.170 0.000 0.000 0.194 8 I C 0.576 176.720 176.117 0.045 0.000 1.813 8 I CA 1.504 62.811 61.300 0.012 0.000 1.983 8 I CB -0.644 37.343 38.000 -0.022 0.000 3.358 8 I HN 0.646 nan 8.210 nan 0.000 0.182 9 K N 0.439 120.885 120.400 0.078 0.000 3.730 9 K HA 0.435 4.755 4.320 0.000 0.000 0.166 9 K C 1.090 177.783 176.600 0.154 0.000 1.148 9 K CA 0.901 57.274 56.287 0.142 0.000 1.638 9 K CB -0.079 32.488 32.500 0.112 0.000 2.264 9 K HN 0.227 nan 8.250 nan 0.000 0.518 10 N N -1.053 117.731 118.700 0.139 0.000 2.780 10 N HA -0.247 4.493 4.740 0.000 0.000 0.248 10 N C -1.564 174.053 175.510 0.178 0.000 1.102 10 N CA 0.554 53.680 53.050 0.126 0.000 0.697 10 N CB -1.749 36.788 38.487 0.082 0.000 1.028 10 N HN 0.411 nan 8.380 nan 0.000 0.554 11 Y N 0.988 121.326 120.300 0.062 0.000 2.632 11 Y HA 0.010 4.560 4.550 0.000 0.000 0.329 11 Y C 1.640 177.545 175.900 0.008 0.000 1.174 11 Y CA 0.854 58.985 58.100 0.052 0.000 1.469 11 Y CB 0.554 39.023 38.460 0.014 0.000 1.242 11 Y HN 0.228 nan 8.280 nan 0.000 0.540 12 Q N 2.744 122.414 119.800 -0.216 0.000 2.141 12 Q HA 0.096 4.436 4.340 0.000 0.000 0.194 12 Q C 0.126 175.800 176.000 -0.544 0.000 0.975 12 Q CA 1.089 56.745 55.803 -0.244 0.000 0.834 12 Q CB 0.541 29.183 28.738 -0.160 0.000 0.916 12 Q HN 0.700 nan 8.270 nan 0.000 0.484 13 T N -1.309 112.725 114.554 -0.866 0.000 2.769 13 T HA 0.519 4.869 4.350 0.000 0.000 0.306 13 T C -1.829 172.366 174.700 -0.842 0.000 1.400 13 T CA -0.331 61.237 62.100 -0.885 0.000 1.007 13 T CB 1.451 70.122 68.868 -0.328 0.000 1.392 13 T HN 0.221 nan 8.240 nan 0.000 0.500 14 A N 4.035 126.623 122.820 -0.387 0.000 2.537 14 A HA 0.484 4.804 4.320 0.000 0.000 0.260 14 A C -1.863 175.732 177.584 0.019 0.000 1.082 14 A CA -0.478 51.524 52.037 -0.058 0.000 0.765 14 A CB -0.639 18.382 19.000 0.035 0.000 1.019 14 A HN 0.603 nan 8.150 nan 0.000 0.507 15 P HA 0.213 nan 4.420 nan 0.000 0.276 15 P C -0.105 177.333 177.300 0.230 0.000 1.261 15 P CA -0.537 62.678 63.100 0.191 0.000 0.800 15 P CB 0.403 32.256 31.700 0.256 0.000 1.066 16 F N 1.259 121.280 119.950 0.117 0.000 2.608 16 F HA 0.043 4.570 4.527 0.000 0.000 0.380 16 F C 0.296 176.196 175.800 0.167 0.000 1.083 16 F CA 0.426 58.502 58.000 0.126 0.000 1.266 16 F CB 0.092 39.146 39.000 0.090 0.000 1.076 16 F HN 0.124 nan 8.300 nan 0.000 0.574 17 D N 4.150 124.184 120.400 -0.609 0.000 2.425 17 D HA 0.100 4.740 4.640 0.000 0.000 0.240 17 D C 0.811 176.634 176.300 -0.795 0.000 1.080 17 D CA 0.016 53.785 54.000 -0.385 0.000 0.836 17 D CB 1.798 42.652 40.800 0.090 0.000 1.125 17 D HN 0.598 nan 8.370 nan 0.000 0.525 18 S N 4.125 119.467 115.700 -0.597 0.000 2.440 18 S HA -0.182 4.288 4.470 0.000 0.000 0.238 18 S C 1.476 175.919 174.600 -0.262 0.000 1.010 18 S CA 0.864 58.862 58.200 -0.337 0.000 0.972 18 S CB -0.065 63.130 63.200 -0.007 0.000 0.774 18 S HN 0.531 nan 8.310 nan 0.000 0.501 19 R N -0.478 119.809 120.500 -0.355 0.000 2.189 19 R HA 0.147 4.487 4.340 0.000 0.000 0.218 19 R C -0.338 175.400 176.300 -0.936 0.000 1.074 19 R CA 0.796 56.514 56.100 -0.636 0.000 0.991 19 R CB -0.141 29.663 30.300 -0.827 0.000 0.883 19 R HN 0.527 nan 8.270 nan 0.000 0.457 20 F N 0.470 120.377 119.950 -0.072 0.000 2.769 20 F HA 0.287 4.814 4.527 0.000 0.000 0.358 20 F C -1.856 173.919 175.800 -0.042 0.000 1.285 20 F CA -1.920 56.070 58.000 -0.015 0.000 1.199 20 F CB 1.850 40.865 39.000 0.024 0.000 1.558 20 F HN -0.164 nan 8.300 nan 0.000 0.583 21 P HA 0.073 nan 4.420 nan 0.000 0.261 21 P C -0.286 177.171 177.300 0.262 0.000 1.268 21 P CA 0.516 63.775 63.100 0.266 0.000 0.833 21 P CB 0.585 32.462 31.700 0.295 0.000 1.231 22 N N -0.068 118.752 118.700 0.200 0.000 2.604 22 N HA 0.165 4.905 4.740 0.000 0.000 0.297 22 N C 1.306 176.906 175.510 0.150 0.000 1.266 22 N CA -0.550 52.597 53.050 0.161 0.000 0.961 22 N CB 0.568 39.133 38.487 0.130 0.000 1.166 22 N HN -0.064 nan 8.380 nan 0.000 0.601 23 Q N -0.148 119.721 119.800 0.116 0.000 2.226 23 Q HA -0.066 4.274 4.340 0.000 0.000 0.204 23 Q C -0.080 175.980 176.000 0.100 0.000 0.975 23 Q CA 0.934 56.796 55.803 0.097 0.000 0.866 23 Q CB -0.058 28.725 28.738 0.074 0.000 0.915 23 Q HN 0.337 nan 8.270 nan 0.000 0.440 24 N N 0.994 119.762 118.700 0.113 0.000 2.415 24 N HA -0.020 4.720 4.740 0.000 0.000 0.246 24 N C -0.131 175.465 175.510 0.143 0.000 1.078 24 N CA 0.239 53.361 53.050 0.119 0.000 0.942 24 N CB 0.831 39.386 38.487 0.114 0.000 1.140 24 N HN 0.045 nan 8.380 nan 0.000 0.501 25 Q N 1.930 121.803 119.800 0.122 0.000 2.219 25 Q HA 0.099 4.439 4.340 0.000 0.000 0.209 25 Q C 0.906 176.964 176.000 0.097 0.000 0.854 25 Q CA 0.082 55.941 55.803 0.094 0.000 0.960 25 Q CB 0.237 29.014 28.738 0.065 0.000 1.116 25 Q HN 0.603 nan 8.270 nan 0.000 0.500 26 T N 0.868 115.529 114.554 0.178 0.000 2.699 26 T HA -0.227 4.123 4.350 0.000 0.000 0.268 26 T C 1.860 176.710 174.700 0.250 0.000 1.036 26 T CA 1.793 64.076 62.100 0.305 0.000 1.147 26 T CB 0.003 69.024 68.868 0.256 0.000 0.862 26 T HN 0.196 nan 8.240 nan 0.000 0.446 27 R N 1.451 122.023 120.500 0.121 0.000 2.092 27 R HA 0.013 4.353 4.340 0.000 0.000 0.231 27 R C 2.339 178.472 176.300 -0.280 0.000 1.119 27 R CA 1.123 57.278 56.100 0.092 0.000 0.970 27 R CB -0.513 29.939 30.300 0.253 0.000 0.864 27 R HN 0.240 nan 8.270 nan 0.000 0.440 28 N N 0.069 118.328 118.700 -0.734 0.000 2.120 28 N HA -0.186 4.554 4.740 0.000 0.000 0.188 28 N C 1.790 177.186 175.510 -0.190 0.000 1.024 28 N CA 1.552 54.008 53.050 -0.990 0.000 0.852 28 N CB -0.696 37.423 38.487 -0.614 0.000 1.003 28 N HN 0.406 nan 8.380 nan 0.000 0.424 29 c N 0.597 119.242 118.600 0.076 0.000 2.442 29 c HA -0.074 4.496 4.570 0.000 0.000 0.279 29 c C 2.614 176.993 174.090 0.481 0.000 1.237 29 c CA 0.988 57.509 56.329 0.320 0.000 1.722 29 c CB -1.857 40.898 42.510 0.409 0.000 2.056 29 c HN 0.669 nan 8.230 nan 0.000 0.469 30 W N 1.145 122.611 121.300 0.277 0.000 2.317 30 W HA -0.247 4.413 4.660 0.000 0.000 0.318 30 W C 2.400 178.966 176.519 0.079 0.000 1.227 30 W CA 2.093 59.507 57.345 0.115 0.000 1.269 30 W CB -0.855 28.616 29.460 0.019 0.000 1.155 30 W HN 0.479 nan 8.180 nan 0.000 0.484 31 Q N 1.073 120.948 119.800 0.126 0.000 2.045 31 Q HA -0.235 4.105 4.340 0.000 0.000 0.206 31 Q C 1.959 177.955 176.000 -0.006 0.000 0.991 31 Q CA 2.404 58.206 55.803 -0.001 0.000 0.851 31 Q CB -1.100 27.736 28.738 0.162 0.000 0.911 31 Q HN 0.278 nan 8.270 nan 0.000 0.418 32 N N -1.024 117.757 118.700 0.136 0.000 2.223 32 N HA -0.178 4.562 4.740 0.000 0.000 0.185 32 N C 1.613 177.239 175.510 0.192 0.000 1.016 32 N CA 1.286 54.482 53.050 0.242 0.000 0.863 32 N CB -0.297 38.394 38.487 0.341 0.000 0.983 32 N HN 0.365 nan 8.380 nan 0.000 0.429 33 Y N 2.007 122.304 120.300 -0.006 0.000 2.145 33 Y HA -0.095 4.455 4.550 0.000 0.000 0.286 33 Y C 2.349 178.129 175.900 -0.200 0.000 1.145 33 Y CA 1.250 59.202 58.100 -0.247 0.000 1.148 33 Y CB -0.465 37.926 38.460 -0.115 0.000 0.981 33 Y HN -0.065 nan 8.280 nan 0.000 0.507 34 L N -0.081 120.976 121.223 -0.277 0.000 1.989 34 L HA -0.284 4.056 4.340 0.000 0.000 0.211 34 L C 2.193 178.863 176.870 -0.334 0.000 1.071 34 L CA 1.762 56.364 54.840 -0.398 0.000 0.749 34 L CB -0.731 40.990 42.059 -0.563 0.000 0.890 34 L HN 0.226 nan 8.230 nan 0.000 0.431 35 D N -0.299 119.898 120.400 -0.339 0.000 2.106 35 D HA -0.257 4.383 4.640 0.000 0.000 0.191 35 D C 1.852 177.841 176.300 -0.519 0.000 0.997 35 D CA 1.400 55.083 54.000 -0.528 0.000 0.834 35 D CB -0.404 39.868 40.800 -0.879 0.000 0.956 35 D HN 0.214 nan 8.370 nan 0.000 0.448 36 F N 1.015 120.714 119.950 -0.418 0.000 2.095 36 F HA -0.215 4.312 4.527 0.000 0.000 0.298 36 F C 2.252 177.785 175.800 -0.444 0.000 1.104 36 F CA 1.794 59.623 58.000 -0.285 0.000 1.232 36 F CB -0.539 38.340 39.000 -0.202 0.000 0.987 36 F HN 0.069 nan 8.300 nan 0.000 0.475 37 H N -0.786 117.971 119.070 -0.521 0.000 2.495 37 H HA 0.049 4.605 4.556 0.000 0.000 0.287 37 H C 2.238 177.299 175.328 -0.445 0.000 1.033 37 H CA 1.241 56.952 56.048 -0.562 0.000 1.307 37 H CB -0.063 29.347 29.762 -0.587 0.000 1.401 37 H HN 0.233 nan 8.280 nan 0.000 0.555 38 R N -0.731 119.579 120.500 -0.316 0.000 2.062 38 R HA -0.059 4.281 4.340 0.000 0.000 0.226 38 R C 2.476 178.623 176.300 -0.256 0.000 1.125 38 R CA 1.106 57.061 56.100 -0.242 0.000 0.966 38 R CB -0.609 29.558 30.300 -0.222 0.000 0.861 38 R HN 0.340 nan 8.270 nan 0.000 0.433 39 c N 1.295 119.705 118.600 -0.317 0.000 2.436 39 c HA -0.112 4.458 4.570 0.000 0.000 0.277 39 c C 2.528 176.436 174.090 -0.303 0.000 1.241 39 c CA 1.096 57.273 56.329 -0.253 0.000 1.721 39 c CB -0.728 41.671 42.510 -0.185 0.000 2.043 39 c HN 0.535 nan 8.230 nan 0.000 0.472 40 E N 0.304 120.186 120.200 -0.530 0.000 2.160 40 E HA -0.304 4.046 4.350 0.000 0.000 0.195 40 E C 2.189 178.625 176.600 -0.273 0.000 0.991 40 E CA 1.639 57.740 56.400 -0.499 0.000 0.810 40 E CB -0.201 28.998 29.700 -0.834 0.000 0.742 40 E HN 0.756 nan 8.360 nan 0.000 0.466 41 K N 0.031 120.288 120.400 -0.239 0.000 2.031 41 K HA -0.061 4.259 4.320 0.000 0.000 0.205 41 K C 2.054 178.587 176.600 -0.112 0.000 1.049 41 K CA 1.093 57.292 56.287 -0.147 0.000 0.939 41 K CB -0.192 32.231 32.500 -0.128 0.000 0.717 41 K HN 0.110 nan 8.250 nan 0.000 0.438 42 A N 1.273 124.023 122.820 -0.117 0.000 1.883 42 A HA -0.179 4.141 4.320 0.000 0.000 0.217 42 A C 2.144 179.686 177.584 -0.070 0.000 1.186 42 A CA 1.802 53.789 52.037 -0.083 0.000 0.624 42 A CB -0.488 18.464 19.000 -0.080 0.000 0.822 42 A HN 0.321 nan 8.150 nan 0.000 0.444 43 M N -0.557 118.993 119.600 -0.083 0.000 2.099 43 M HA -0.076 4.404 4.480 0.000 0.000 0.262 43 M C 2.161 178.429 176.300 -0.055 0.000 1.067 43 M CA 2.015 57.278 55.300 -0.063 0.000 1.124 43 M CB -2.190 30.370 32.600 -0.066 0.000 1.353 43 M HN 0.389 nan 8.290 nan 0.000 0.410 44 T N 1.218 115.732 114.554 -0.068 0.000 2.881 44 T HA -0.011 4.339 4.350 0.000 0.000 0.270 44 T C 1.863 176.539 174.700 -0.040 0.000 1.068 44 T CA 1.336 63.406 62.100 -0.050 0.000 1.131 44 T CB -0.241 68.594 68.868 -0.056 0.000 0.871 44 T HN 0.450 nan 8.240 nan 0.000 0.479 45 A N 2.175 124.968 122.820 -0.045 0.000 1.824 45 A HA 0.007 4.327 4.320 0.000 0.000 0.215 45 A C 2.012 179.579 177.584 -0.029 0.000 1.244 45 A CA 0.741 52.756 52.037 -0.036 0.000 0.604 45 A CB -0.349 18.627 19.000 -0.040 0.000 0.900 45 A HN 0.184 nan 8.150 nan 0.000 0.455 46 K N 0.180 120.563 120.400 -0.030 0.000 2.642 46 K HA -0.016 4.304 4.320 0.000 0.000 0.194 46 K C 0.694 177.282 176.600 -0.019 0.000 1.039 46 K CA 0.768 57.041 56.287 -0.023 0.000 0.947 46 K CB -1.294 31.192 32.500 -0.024 0.000 0.784 46 K HN 1.060 nan 8.250 nan 0.000 0.491 47 G N 0.621 109.409 108.800 -0.020 0.000 2.636 47 G HA2 -0.128 3.832 3.960 0.000 0.000 0.261 47 G HA3 -0.128 3.832 3.960 0.000 0.000 0.261 47 G C 0.118 175.010 174.900 -0.015 0.000 1.018 47 G CA 0.047 45.138 45.100 -0.016 0.000 1.308 47 G HN 0.577 nan 8.290 nan 0.000 0.514 48 G N -0.155 108.634 108.800 -0.017 0.000 2.749 48 G HA2 0.663 4.623 3.960 0.000 0.000 0.300 48 G HA3 0.663 4.623 3.960 0.000 0.000 0.300 48 G C -1.682 173.210 174.900 -0.013 0.000 1.352 48 G CA -0.037 45.055 45.100 -0.015 0.000 0.789 48 G HN 0.493 nan 8.290 nan 0.000 0.509 49 D N -0.685 119.710 120.400 -0.008 0.000 2.256 49 D HA 0.429 5.069 4.640 0.000 0.000 0.240 49 D C 1.344 177.643 176.300 -0.002 0.000 1.062 49 D CA -0.478 53.521 54.000 -0.002 0.000 0.832 49 D CB 1.991 42.794 40.800 0.005 0.000 1.135 49 D HN 0.055 nan 8.370 nan 0.000 0.484 50 V N 2.888 122.801 119.914 -0.002 0.000 3.241 50 V HA -0.167 3.953 4.120 0.000 0.000 0.269 50 V C 2.285 178.411 176.094 0.054 0.000 1.151 50 V CA 1.625 63.925 62.300 -0.002 0.000 1.158 50 V CB -0.910 30.911 31.823 -0.003 0.000 0.764 50 V HN 0.704 nan 8.190 nan 0.000 0.508 51 S N 1.279 117.009 115.700 0.049 0.000 2.440 51 S HA -0.168 4.302 4.470 0.000 0.000 0.238 51 S C 1.965 176.609 174.600 0.073 0.000 1.010 51 S CA 1.609 59.846 58.200 0.061 0.000 0.972 51 S CB -0.656 62.566 63.200 0.037 0.000 0.774 51 S HN 0.650 nan 8.310 nan 0.000 0.501 52 V N -0.500 119.451 119.914 0.062 0.000 2.667 52 V HA -0.010 4.110 4.120 0.000 0.000 0.252 52 V C 2.238 178.410 176.094 0.130 0.000 1.065 52 V CA 1.095 63.438 62.300 0.070 0.000 1.083 52 V CB -1.812 30.040 31.823 0.048 0.000 0.692 52 V HN 0.669 nan 8.190 nan 0.000 0.468 53 c N 0.685 119.380 118.600 0.159 0.000 2.576 53 c HA 0.157 4.727 4.570 0.000 0.000 0.267 53 c C 2.422 176.795 174.090 0.471 0.000 1.364 53 c CA 0.489 56.997 56.329 0.299 0.000 1.723 53 c CB -1.145 41.364 42.510 -0.001 0.000 1.778 53 c HN 0.743 nan 8.230 nan 0.000 0.572 54 E N 1.542 121.905 120.200 0.272 0.000 2.049 54 E HA -0.245 4.105 4.350 0.000 0.000 0.198 54 E C 1.981 178.607 176.600 0.044 0.000 1.007 54 E CA 1.778 58.267 56.400 0.147 0.000 0.809 54 E CB -0.516 29.227 29.700 0.071 0.000 0.749 54 E HN 0.738 nan 8.360 nan 0.000 0.450 55 W N 0.414 121.630 121.300 -0.141 0.000 2.302 55 W HA -0.336 4.324 4.660 0.000 0.000 0.320 55 W C 1.719 178.107 176.519 -0.219 0.000 1.241 55 W CA 2.168 59.350 57.345 -0.272 0.000 1.264 55 W CB -0.838 28.383 29.460 -0.398 0.000 1.154 55 W HN 0.252 nan 8.180 nan 0.000 0.483 56 Y N 0.084 120.452 120.300 0.114 0.000 2.274 56 Y HA -0.206 4.344 4.550 0.000 0.000 0.290 56 Y C 2.879 178.789 175.900 0.017 0.000 1.145 56 Y CA 2.047 60.209 58.100 0.104 0.000 1.203 56 Y CB -0.984 37.676 38.460 0.333 0.000 0.984 56 Y HN -0.066 nan 8.280 nan 0.000 0.533 57 R N 0.365 120.843 120.500 -0.037 0.000 2.075 57 R HA -0.134 4.206 4.340 0.000 0.000 0.232 57 R C 2.229 178.095 176.300 -0.724 0.000 1.126 57 R CA 0.940 56.682 56.100 -0.597 0.000 0.963 57 R CB 0.065 29.785 30.300 -0.966 0.000 0.858 57 R HN 0.143 nan 8.270 nan 0.000 0.435 58 R N 0.122 120.228 120.500 -0.657 0.000 2.062 58 R HA -0.068 4.272 4.340 0.000 0.000 0.231 58 R C 2.302 178.204 176.300 -0.663 0.000 1.136 58 R CA 1.100 56.697 56.100 -0.839 0.000 0.948 58 R CB -1.059 28.422 30.300 -1.365 0.000 0.845 58 R HN 0.141 nan 8.270 nan 0.000 0.430 59 V N 1.362 120.899 119.914 -0.629 0.000 2.255 59 V HA -0.285 3.835 4.120 0.000 0.000 0.247 59 V C 2.326 178.371 176.094 -0.081 0.000 1.051 59 V CA 2.153 64.289 62.300 -0.273 0.000 1.018 59 V CB -0.832 30.811 31.823 -0.299 0.000 0.641 59 V HN 0.384 nan 8.190 nan 0.000 0.445 60 Y N 0.724 120.997 120.300 -0.046 0.000 2.352 60 Y HA -0.086 4.464 4.550 0.000 0.000 0.292 60 Y C 2.262 178.193 175.900 0.051 0.000 1.136 60 Y CA 1.288 59.439 58.100 0.085 0.000 1.227 60 Y CB -0.614 37.981 38.460 0.226 0.000 0.991 60 Y HN 0.058 nan 8.280 nan 0.000 0.545 61 K N 0.454 120.415 120.400 -0.733 0.000 2.057 61 K HA -0.116 4.204 4.320 0.000 0.000 0.207 61 K C 2.278 178.749 176.600 -0.215 0.000 1.049 61 K CA 1.452 57.407 56.287 -0.554 0.000 0.931 61 K CB -0.230 31.920 32.500 -0.584 0.000 0.714 61 K HN 0.386 nan 8.250 nan 0.000 0.440 62 S N 1.435 117.051 115.700 -0.141 0.000 2.348 62 S HA -0.074 4.396 4.470 0.000 0.000 0.221 62 S C 2.029 176.601 174.600 -0.046 0.000 1.033 62 S CA 1.122 59.295 58.200 -0.045 0.000 1.010 62 S CB -0.153 63.074 63.200 0.045 0.000 0.891 62 S HN 0.186 nan 8.310 nan 0.000 0.442 63 L N 0.558 121.772 121.223 -0.015 0.000 2.127 63 L HA 0.080 4.420 4.340 0.000 0.000 0.203 63 L C 0.747 177.585 176.870 -0.054 0.000 1.080 63 L CA 0.056 54.887 54.840 -0.015 0.000 0.768 63 L CB -0.521 41.558 42.059 0.034 0.000 0.924 63 L HN 0.262 nan 8.230 nan 0.000 0.444 64 c N 1.195 119.809 118.600 0.024 0.000 2.632 64 c HA 0.282 4.852 4.570 0.000 0.000 0.415 64 c C -1.758 172.202 174.090 -0.218 0.000 1.332 64 c CA -1.310 54.995 56.329 -0.038 0.000 1.874 64 c CB -0.244 42.425 42.510 0.265 0.000 2.596 64 c HN 0.083 nan 8.230 nan 0.000 0.590 65 P HA 0.160 nan 4.420 nan 0.000 0.268 65 P C 0.832 177.961 177.300 -0.285 0.000 1.205 65 P CA 0.099 62.885 63.100 -0.524 0.000 0.771 65 P CB 0.409 31.494 31.700 -1.025 0.000 0.858 66 I N 1.438 121.908 120.570 -0.168 0.000 2.194 66 I HA -0.326 3.844 4.170 0.000 0.000 0.246 66 I C 2.165 178.250 176.117 -0.054 0.000 1.093 66 I CA 2.207 63.462 61.300 -0.076 0.000 1.355 66 I CB -0.563 37.402 38.000 -0.057 0.000 1.046 66 I HN 0.420 nan 8.210 nan 0.000 0.413 67 S N -0.277 115.389 115.700 -0.056 0.000 2.423 67 S HA -0.176 4.294 4.470 0.000 0.000 0.231 67 S C 1.643 176.244 174.600 0.001 0.000 1.014 67 S CA 0.525 58.725 58.200 0.001 0.000 0.965 67 S CB -0.592 62.633 63.200 0.042 0.000 0.785 67 S HN 0.454 nan 8.310 nan 0.000 0.495 68 W N 1.725 122.777 121.300 -0.415 0.000 2.408 68 W HA 0.189 4.849 4.660 0.000 0.000 0.311 68 W C 2.630 178.553 176.519 -0.993 0.000 1.190 68 W CA -0.313 56.511 57.345 -0.868 0.000 1.321 68 W CB -1.328 27.520 29.460 -1.021 0.000 1.143 68 W HN 0.133 nan 8.180 nan 0.000 0.501 69 V N 0.195 119.937 119.914 -0.287 0.000 2.332 69 V HA -0.324 3.796 4.120 0.000 0.000 0.248 69 V C 2.486 178.616 176.094 0.060 0.000 1.055 69 V CA 2.298 64.590 62.300 -0.013 0.000 1.038 69 V CB -1.458 30.530 31.823 0.274 0.000 0.651 69 V HN 0.270 nan 8.190 nan 0.000 0.450 70 S N -0.421 115.289 115.700 0.016 0.000 2.356 70 S HA -0.233 4.237 4.470 0.000 0.000 0.223 70 S C 2.079 176.701 174.600 0.037 0.000 1.032 70 S CA 2.420 60.646 58.200 0.043 0.000 1.005 70 S CB -0.437 62.775 63.200 0.021 0.000 0.867 70 S HN 0.674 nan 8.310 nan 0.000 0.449 71 T N 0.887 115.420 114.554 -0.036 0.000 2.777 71 T HA -0.070 4.280 4.350 0.000 0.000 0.266 71 T C 1.333 176.123 174.700 0.150 0.000 1.040 71 T CA 1.279 63.378 62.100 -0.001 0.000 1.141 71 T CB -0.375 68.431 68.868 -0.104 0.000 0.868 71 T HN 0.533 nan 8.240 nan 0.000 0.444 72 W N 2.002 123.327 121.300 0.042 0.000 2.388 72 W HA 0.017 4.677 4.660 0.000 0.000 0.294 72 W C 1.940 178.461 176.519 0.004 0.000 1.212 72 W CA 0.156 57.535 57.345 0.056 0.000 1.271 72 W CB -1.107 28.215 29.460 -0.231 0.000 1.126 72 W HN 0.308 nan 8.180 nan 0.000 0.535 73 D N 0.099 120.645 120.400 0.243 0.000 2.097 73 D HA -0.155 4.485 4.640 0.000 0.000 0.195 73 D C 1.518 177.874 176.300 0.094 0.000 0.989 73 D CA 1.613 55.694 54.000 0.134 0.000 0.827 73 D CB -0.616 40.280 40.800 0.159 0.000 0.966 73 D HN 0.045 nan 8.370 nan 0.000 0.456 74 D N 0.231 120.697 120.400 0.110 0.000 2.149 74 D HA -0.098 4.542 4.640 0.000 0.000 0.198 74 D C 2.114 178.477 176.300 0.104 0.000 0.990 74 D CA 0.725 54.779 54.000 0.090 0.000 0.839 74 D CB -0.091 40.758 40.800 0.080 0.000 0.948 74 D HN 0.172 nan 8.370 nan 0.000 0.460 75 R N -0.042 120.555 120.500 0.160 0.000 2.093 75 R HA 0.147 4.487 4.340 0.000 0.000 0.224 75 R C 2.333 178.738 176.300 0.175 0.000 1.101 75 R CA 0.462 56.682 56.100 0.200 0.000 0.979 75 R CB 0.103 30.597 30.300 0.324 0.000 0.877 75 R HN 0.092 nan 8.270 nan 0.000 0.441 76 R N 0.168 120.720 120.500 0.086 0.000 2.096 76 R HA -0.054 4.286 4.340 0.000 0.000 0.235 76 R C 2.186 178.495 176.300 0.015 0.000 1.127 76 R CA 1.380 57.467 56.100 -0.020 0.000 0.968 76 R CB -0.216 29.933 30.300 -0.251 0.000 0.861 76 R HN 0.187 nan 8.270 nan 0.000 0.440 77 A N 0.833 123.669 122.820 0.028 0.000 1.929 77 A HA -0.161 4.159 4.320 0.000 0.000 0.216 77 A C 1.924 179.533 177.584 0.042 0.000 1.176 77 A CA 1.101 53.157 52.037 0.031 0.000 0.628 77 A CB -0.243 18.778 19.000 0.036 0.000 0.816 77 A HN 0.345 nan 8.150 nan 0.000 0.444 78 E N -1.086 119.149 120.200 0.058 0.000 2.358 78 E HA 0.141 4.491 4.350 0.000 0.000 0.195 78 E C 1.143 177.777 176.600 0.056 0.000 1.010 78 E CA 0.624 57.057 56.400 0.055 0.000 0.856 78 E CB -0.184 29.554 29.700 0.063 0.000 0.795 78 E HN 0.702 nan 8.360 nan 0.000 0.504 79 G N 0.760 109.602 108.800 0.070 0.000 2.141 79 G HA2 -0.284 3.676 3.960 0.000 0.000 0.242 79 G HA3 -0.284 3.676 3.960 0.000 0.000 0.242 79 G C 0.787 175.739 174.900 0.088 0.000 0.982 79 G CA 0.762 45.905 45.100 0.070 0.000 0.662 79 G HN 0.420 nan 8.290 nan 0.000 0.527 80 T N -2.285 112.337 114.554 0.112 0.000 3.176 80 T HA 0.526 4.876 4.350 0.000 0.000 0.263 80 T C 0.499 175.292 174.700 0.155 0.000 1.021 80 T CA -0.271 61.892 62.100 0.104 0.000 0.905 80 T CB 0.076 68.990 68.868 0.078 0.000 1.057 80 T HN 0.719 nan 8.240 nan 0.000 0.558 81 F N 5.024 124.997 119.950 0.037 0.000 2.502 81 F HA 0.338 4.865 4.527 0.000 0.000 0.371 81 F C -0.855 174.966 175.800 0.035 0.000 1.083 81 F CA -2.626 55.401 58.000 0.046 0.000 1.174 81 F CB 1.211 40.227 39.000 0.028 0.000 1.096 81 F HN -0.030 nan 8.300 nan 0.000 0.545 82 P HA 0.028 nan 4.420 nan 0.000 0.221 82 P C 0.600 177.682 177.300 -0.363 0.000 1.150 82 P CA 0.532 63.441 63.100 -0.318 0.000 0.800 82 P CB -0.050 31.486 31.700 -0.274 0.000 0.787 83 G N 0.720 109.045 108.800 -0.792 0.000 2.569 83 G HA2 0.143 4.103 3.960 0.000 0.000 0.249 83 G HA3 0.143 4.103 3.960 0.000 0.000 0.249 83 G C -0.596 174.261 174.900 -0.073 0.000 1.216 83 G CA -0.427 44.451 45.100 -0.370 0.000 0.845 83 G HN 0.067 nan 8.290 nan 0.000 0.568 84 K N 0.747 121.142 120.400 -0.008 0.000 2.262 84 K HA 0.450 4.770 4.320 0.000 0.000 0.282 84 K C -0.128 176.481 176.600 0.015 0.000 1.066 84 K CA -0.103 56.194 56.287 0.016 0.000 0.901 84 K CB 0.473 32.969 32.500 -0.006 0.000 1.089 84 K HN 0.341 nan 8.250 nan 0.000 0.476 85 I N 0.000 120.591 120.570 0.036 0.000 2.984 85 I HA 0.000 4.170 4.170 0.000 0.000 0.288 85 I CA 0.000 61.285 61.300 -0.025 0.000 1.566 85 I CB 0.000 37.971 38.000 -0.049 0.000 1.214 85 I HN 0.000 nan 8.210 nan 0.000 0.494