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 3ag1_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 0.000 176.610 176.600 0.016 0.000 0.988 7 K CA 0.000 56.298 56.287 0.019 0.000 0.838 7 K CB 0.000 32.507 32.500 0.012 0.000 1.064 8 I N 0.294 120.871 120.570 0.012 0.000 4.242 8 I HA -0.411 3.759 4.170 0.000 0.000 0.173 8 I C 0.762 176.906 176.117 0.046 0.000 1.359 8 I CA 1.599 62.900 61.300 0.001 0.000 1.270 8 I CB -0.418 37.554 38.000 -0.046 0.000 1.939 8 I HN 0.499 nan 8.210 nan 0.000 0.247 9 K N 0.412 120.862 120.400 0.084 0.000 3.323 9 K HA 0.380 4.700 4.320 0.000 0.000 0.227 9 K C 0.955 177.646 176.600 0.152 0.000 1.136 9 K CA 0.799 57.183 56.287 0.161 0.000 1.540 9 K CB -0.078 32.492 32.500 0.116 0.000 2.096 9 K HN 0.266 nan 8.250 nan 0.000 0.579 10 N N -0.794 117.988 118.700 0.136 0.000 2.771 10 N HA -0.243 4.497 4.740 0.000 0.000 0.249 10 N C -1.752 173.859 175.510 0.170 0.000 1.069 10 N CA 0.533 53.655 53.050 0.120 0.000 0.688 10 N CB -1.469 37.065 38.487 0.078 0.000 0.928 10 N HN 0.418 nan 8.380 nan 0.000 0.551 11 Y N 0.332 120.662 120.300 0.050 0.000 2.308 11 Y HA 0.440 4.990 4.550 0.000 0.000 0.329 11 Y C 1.372 177.273 175.900 0.002 0.000 1.111 11 Y CA -0.054 58.076 58.100 0.049 0.000 1.179 11 Y CB 0.993 39.474 38.460 0.035 0.000 1.201 11 Y HN 0.258 nan 8.280 nan 0.000 0.483 12 Q N 2.167 121.721 119.800 -0.410 0.000 2.240 12 Q HA 0.147 4.487 4.340 0.000 0.000 0.194 12 Q C -0.147 175.444 176.000 -0.681 0.000 0.982 12 Q CA 0.848 56.412 55.803 -0.399 0.000 0.842 12 Q CB 0.614 29.217 28.738 -0.225 0.000 0.941 12 Q HN 0.725 nan 8.270 nan 0.000 0.516 13 T N -1.267 112.785 114.554 -0.835 0.000 2.816 13 T HA 0.572 4.922 4.350 0.000 0.000 0.299 13 T C -1.708 172.628 174.700 -0.605 0.000 1.230 13 T CA -0.363 61.303 62.100 -0.723 0.000 1.007 13 T CB 1.411 70.113 68.868 -0.277 0.000 1.289 13 T HN 0.257 nan 8.240 nan 0.000 0.508 14 A N 3.836 126.535 122.820 -0.202 0.000 2.573 14 A HA 0.444 4.764 4.320 0.000 0.000 0.250 14 A C -1.950 175.652 177.584 0.030 0.000 1.049 14 A CA -0.363 51.669 52.037 -0.009 0.000 0.767 14 A CB -0.748 18.266 19.000 0.025 0.000 0.965 14 A HN 0.614 nan 8.150 nan 0.000 0.514 15 P HA 0.273 nan 4.420 nan 0.000 0.277 15 P C -0.078 177.358 177.300 0.227 0.000 1.271 15 P CA -0.584 62.631 63.100 0.191 0.000 0.795 15 P CB 0.327 32.187 31.700 0.266 0.000 1.101 16 F N 0.859 120.881 119.950 0.120 0.000 2.572 16 F HA 0.144 4.671 4.527 0.000 0.000 0.370 16 F C 0.252 176.155 175.800 0.171 0.000 1.103 16 F CA 0.388 58.465 58.000 0.128 0.000 1.286 16 F CB 0.156 39.211 39.000 0.093 0.000 1.105 16 F HN 0.096 nan 8.300 nan 0.000 0.583 17 D N 3.930 123.969 120.400 -0.602 0.000 2.471 17 D HA 0.106 4.746 4.640 0.000 0.000 0.245 17 D C 0.672 176.513 176.300 -0.765 0.000 1.116 17 D CA -0.020 53.771 54.000 -0.350 0.000 0.853 17 D CB 1.797 42.662 40.800 0.108 0.000 1.123 17 D HN 0.638 nan 8.370 nan 0.000 0.540 18 S N 3.687 119.079 115.700 -0.512 0.000 2.469 18 S HA -0.143 4.327 4.470 0.000 0.000 0.238 18 S C 1.537 175.988 174.600 -0.248 0.000 0.998 18 S CA 0.543 58.592 58.200 -0.251 0.000 0.957 18 S CB -0.083 63.208 63.200 0.150 0.000 0.764 18 S HN 0.495 nan 8.310 nan 0.000 0.514 19 R N -0.115 120.163 120.500 -0.370 0.000 2.237 19 R HA 0.121 4.461 4.340 0.000 0.000 0.219 19 R C -0.427 175.312 176.300 -0.934 0.000 1.080 19 R CA 0.871 56.557 56.100 -0.690 0.000 0.995 19 R CB -0.186 29.535 30.300 -0.965 0.000 0.875 19 R HN 0.551 nan 8.270 nan 0.000 0.462 20 F N -0.347 119.537 119.950 -0.109 0.000 2.872 20 F HA 0.261 4.788 4.527 0.000 0.000 0.363 20 F C -1.904 173.836 175.800 -0.099 0.000 1.357 20 F CA -1.671 56.294 58.000 -0.059 0.000 1.174 20 F CB 1.844 40.830 39.000 -0.023 0.000 1.860 20 F HN -0.163 nan 8.300 nan 0.000 0.615 21 P HA 0.078 nan 4.420 nan 0.000 0.255 21 P C -0.300 177.141 177.300 0.234 0.000 1.248 21 P CA 0.561 63.787 63.100 0.210 0.000 0.807 21 P CB 0.478 32.336 31.700 0.263 0.000 1.150 22 N N -0.193 118.617 118.700 0.183 0.000 2.563 22 N HA 0.176 4.916 4.740 0.000 0.000 0.288 22 N C 1.256 176.847 175.510 0.135 0.000 1.246 22 N CA -0.605 52.535 53.050 0.150 0.000 0.946 22 N CB 0.643 39.205 38.487 0.126 0.000 1.213 22 N HN -0.095 nan 8.380 nan 0.000 0.578 23 Q N -0.150 119.714 119.800 0.106 0.000 2.181 23 Q HA -0.086 4.254 4.340 0.000 0.000 0.205 23 Q C 0.000 176.052 176.000 0.086 0.000 0.980 23 Q CA 1.034 56.890 55.803 0.088 0.000 0.862 23 Q CB -0.079 28.701 28.738 0.069 0.000 0.905 23 Q HN 0.357 nan 8.270 nan 0.000 0.429 24 N N 0.775 119.533 118.700 0.096 0.000 2.406 24 N HA -0.029 4.711 4.740 0.000 0.000 0.251 24 N C -0.051 175.524 175.510 0.108 0.000 1.069 24 N CA 0.275 53.384 53.050 0.098 0.000 0.947 24 N CB 0.919 39.464 38.487 0.097 0.000 1.111 24 N HN 0.041 nan 8.380 nan 0.000 0.497 25 Q N 2.013 121.862 119.800 0.082 0.000 2.247 25 Q HA 0.090 4.430 4.340 0.000 0.000 0.211 25 Q C 1.001 177.022 176.000 0.036 0.000 0.861 25 Q CA 0.134 55.957 55.803 0.034 0.000 0.949 25 Q CB 0.159 28.905 28.738 0.014 0.000 1.115 25 Q HN 0.636 nan 8.270 nan 0.000 0.507 26 T N 1.215 115.847 114.554 0.130 0.000 2.649 26 T HA -0.263 4.087 4.350 0.000 0.000 0.268 26 T C 1.854 176.690 174.700 0.227 0.000 1.036 26 T CA 2.096 64.350 62.100 0.257 0.000 1.157 26 T CB -0.044 68.959 68.868 0.224 0.000 0.861 26 T HN 0.230 nan 8.240 nan 0.000 0.445 27 R N 0.908 121.466 120.500 0.097 0.000 2.119 27 R HA 0.040 4.380 4.340 0.000 0.000 0.222 27 R C 2.403 178.527 176.300 -0.292 0.000 1.088 27 R CA 0.872 57.032 56.100 0.100 0.000 0.984 27 R CB -0.297 30.140 30.300 0.228 0.000 0.884 27 R HN 0.215 nan 8.270 nan 0.000 0.447 28 N N 0.419 118.622 118.700 -0.829 0.000 2.025 28 N HA -0.231 4.509 4.740 0.000 0.000 0.194 28 N C 1.817 177.229 175.510 -0.162 0.000 1.044 28 N CA 1.675 54.172 53.050 -0.922 0.000 0.851 28 N CB -0.858 37.235 38.487 -0.657 0.000 1.036 28 N HN 0.371 nan 8.380 nan 0.000 0.422 29 c N 0.899 119.531 118.600 0.053 0.000 2.376 29 c HA -0.154 4.416 4.570 0.000 0.000 0.275 29 c C 2.625 176.985 174.090 0.451 0.000 1.200 29 c CA 1.365 57.868 56.329 0.290 0.000 1.756 29 c CB -1.837 40.889 42.510 0.360 0.000 2.050 29 c HN 0.689 nan 8.230 nan 0.000 0.460 30 W N 0.744 122.192 121.300 0.246 0.000 2.354 30 W HA -0.179 4.481 4.660 0.000 0.000 0.315 30 W C 2.460 179.046 176.519 0.112 0.000 1.206 30 W CA 1.852 59.282 57.345 0.141 0.000 1.290 30 W CB -0.780 28.711 29.460 0.053 0.000 1.152 30 W HN 0.485 nan 8.180 nan 0.000 0.489 31 Q N 1.131 121.011 119.800 0.134 0.000 2.050 31 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 31 Q C 1.950 177.977 176.000 0.045 0.000 0.980 31 Q CA 2.246 58.062 55.803 0.022 0.000 0.840 31 Q CB -0.977 27.910 28.738 0.249 0.000 0.898 31 Q HN 0.221 nan 8.270 nan 0.000 0.424 32 N N -0.835 117.977 118.700 0.186 0.000 2.104 32 N HA -0.202 4.538 4.740 0.000 0.000 0.190 32 N C 1.634 177.332 175.510 0.314 0.000 1.024 32 N CA 1.462 54.693 53.050 0.302 0.000 0.853 32 N CB -0.413 38.291 38.487 0.361 0.000 1.008 32 N HN 0.397 nan 8.380 nan 0.000 0.424 33 Y N 1.793 122.143 120.300 0.083 0.000 2.224 33 Y HA -0.091 4.459 4.550 0.000 0.000 0.289 33 Y C 2.305 178.138 175.900 -0.112 0.000 1.146 33 Y CA 1.120 59.132 58.100 -0.147 0.000 1.182 33 Y CB -0.221 38.120 38.460 -0.199 0.000 0.983 33 Y HN -0.020 nan 8.280 nan 0.000 0.524 34 L N -0.321 120.809 121.223 -0.154 0.000 1.988 34 L HA -0.234 4.106 4.340 0.000 0.000 0.207 34 L C 2.173 178.899 176.870 -0.239 0.000 1.071 34 L CA 1.577 56.241 54.840 -0.294 0.000 0.744 34 L CB -0.694 41.070 42.059 -0.492 0.000 0.893 34 L HN 0.185 nan 8.230 nan 0.000 0.433 35 D N -0.060 120.189 120.400 -0.252 0.000 2.126 35 D HA -0.280 4.360 4.640 0.000 0.000 0.190 35 D C 1.846 177.860 176.300 -0.476 0.000 1.001 35 D CA 1.533 55.256 54.000 -0.462 0.000 0.841 35 D CB -0.457 39.901 40.800 -0.736 0.000 0.949 35 D HN 0.209 nan 8.370 nan 0.000 0.446 36 F N 1.009 120.752 119.950 -0.344 0.000 2.069 36 F HA -0.205 4.322 4.527 0.000 0.000 0.298 36 F C 2.276 177.881 175.800 -0.325 0.000 1.113 36 F CA 1.785 59.665 58.000 -0.199 0.000 1.214 36 F CB -0.598 38.376 39.000 -0.043 0.000 0.978 36 F HN 0.063 nan 8.300 nan 0.000 0.474 37 H N -0.927 117.855 119.070 -0.480 0.000 2.529 37 H HA 0.127 4.683 4.556 0.000 0.000 0.277 37 H C 2.248 177.305 175.328 -0.452 0.000 0.999 37 H CA 0.812 56.494 56.048 -0.610 0.000 1.256 37 H CB 0.016 29.434 29.762 -0.573 0.000 1.402 37 H HN 0.202 nan 8.280 nan 0.000 0.566 38 R N -0.635 119.699 120.500 -0.277 0.000 2.062 38 R HA -0.093 4.247 4.340 0.000 0.000 0.226 38 R C 2.445 178.601 176.300 -0.239 0.000 1.125 38 R CA 1.163 57.130 56.100 -0.220 0.000 0.966 38 R CB -0.649 29.535 30.300 -0.193 0.000 0.861 38 R HN 0.343 nan 8.270 nan 0.000 0.433 39 c N 1.399 119.826 118.600 -0.289 0.000 2.398 39 c HA -0.161 4.409 4.570 0.000 0.000 0.276 39 c C 2.602 176.529 174.090 -0.271 0.000 1.222 39 c CA 1.408 57.603 56.329 -0.223 0.000 1.746 39 c CB -0.761 41.660 42.510 -0.149 0.000 2.039 39 c HN 0.554 nan 8.230 nan 0.000 0.470 40 E N 0.508 120.410 120.200 -0.497 0.000 2.051 40 E HA -0.287 4.063 4.350 0.000 0.000 0.192 40 E C 2.244 178.683 176.600 -0.268 0.000 0.991 40 E CA 1.662 57.773 56.400 -0.483 0.000 0.799 40 E CB -0.364 28.817 29.700 -0.866 0.000 0.748 40 E HN 0.730 nan 8.360 nan 0.000 0.449 41 K N 0.428 120.685 120.400 -0.239 0.000 2.000 41 K HA -0.241 4.079 4.320 0.000 0.000 0.218 41 K C 2.138 178.673 176.600 -0.108 0.000 1.053 41 K CA 1.881 58.083 56.287 -0.142 0.000 0.946 41 K CB -0.455 31.970 32.500 -0.124 0.000 0.723 41 K HN 0.174 nan 8.250 nan 0.000 0.446 42 A N 0.993 123.749 122.820 -0.106 0.000 1.927 42 A HA -0.238 4.082 4.320 0.000 0.000 0.220 42 A C 2.174 179.720 177.584 -0.062 0.000 1.185 42 A CA 2.262 54.254 52.037 -0.075 0.000 0.639 42 A CB -0.558 18.401 19.000 -0.069 0.000 0.820 42 A HN 0.427 nan 8.150 nan 0.000 0.451 43 M N -0.942 118.614 119.600 -0.074 0.000 2.200 43 M HA -0.055 4.425 4.480 0.000 0.000 0.265 43 M C 2.088 178.360 176.300 -0.046 0.000 1.066 43 M CA 1.877 57.146 55.300 -0.052 0.000 1.127 43 M CB -1.961 30.608 32.600 -0.051 0.000 1.379 43 M HN 0.403 nan 8.290 nan 0.000 0.420 44 T N 0.971 115.488 114.554 -0.061 0.000 2.951 44 T HA 0.096 4.446 4.350 0.000 0.000 0.268 44 T C 1.779 176.457 174.700 -0.037 0.000 1.073 44 T CA 1.018 63.090 62.100 -0.046 0.000 1.134 44 T CB -0.135 68.701 68.868 -0.054 0.000 0.884 44 T HN 0.401 nan 8.240 nan 0.000 0.479 45 A N 2.654 125.449 122.820 -0.042 0.000 2.010 45 A HA -0.025 4.295 4.320 0.000 0.000 0.204 45 A C 1.987 179.556 177.584 -0.025 0.000 1.364 45 A CA 0.759 52.777 52.037 -0.032 0.000 0.622 45 A CB -0.421 18.558 19.000 -0.035 0.000 0.983 45 A HN 0.234 nan 8.150 nan 0.000 0.491 46 K N 0.203 120.588 120.400 -0.025 0.000 2.589 46 K HA -0.019 4.301 4.320 0.000 0.000 0.195 46 K C 0.743 177.334 176.600 -0.015 0.000 1.042 46 K CA 0.818 57.094 56.287 -0.019 0.000 0.940 46 K CB -1.328 31.161 32.500 -0.018 0.000 0.776 46 K HN 1.256 nan 8.250 nan 0.000 0.487 47 G N 0.599 109.389 108.800 -0.016 0.000 2.905 47 G HA2 -0.020 3.940 3.960 0.000 0.000 0.245 47 G HA3 -0.020 3.940 3.960 0.000 0.000 0.245 47 G C 0.031 174.924 174.900 -0.010 0.000 1.004 47 G CA -0.109 44.984 45.100 -0.012 0.000 1.089 47 G HN 0.604 nan 8.290 nan 0.000 0.456 48 G N 0.480 109.274 108.800 -0.010 0.000 2.495 48 G HA2 0.633 4.593 3.960 0.000 0.000 0.294 48 G HA3 0.633 4.593 3.960 0.000 0.000 0.294 48 G C -1.624 173.273 174.900 -0.005 0.000 1.397 48 G CA 0.087 45.183 45.100 -0.007 0.000 0.790 48 G HN 0.690 nan 8.290 nan 0.000 0.486 49 D N -0.675 119.725 120.400 0.001 0.000 2.177 49 D HA 0.438 5.078 4.640 0.000 0.000 0.247 49 D C 1.467 177.774 176.300 0.012 0.000 1.063 49 D CA -0.445 53.559 54.000 0.006 0.000 0.867 49 D CB 1.973 42.779 40.800 0.010 0.000 1.168 49 D HN 0.110 nan 8.370 nan 0.000 0.445 50 V N 2.690 122.612 119.914 0.014 0.000 3.078 50 V HA -0.154 3.966 4.120 0.000 0.000 0.265 50 V C 2.163 178.301 176.094 0.073 0.000 1.122 50 V CA 1.687 64.003 62.300 0.026 0.000 1.141 50 V CB -0.846 30.991 31.823 0.024 0.000 0.735 50 V HN 0.703 nan 8.190 nan 0.000 0.498 51 S N 0.710 116.444 115.700 0.056 0.000 2.547 51 S HA -0.091 4.379 4.470 0.000 0.000 0.235 51 S C 1.745 176.387 174.600 0.071 0.000 0.980 51 S CA 1.156 59.392 58.200 0.060 0.000 0.941 51 S CB -0.399 62.822 63.200 0.035 0.000 0.763 51 S HN 0.569 nan 8.310 nan 0.000 0.532 52 V N -0.984 118.975 119.914 0.075 0.000 2.788 52 V HA 0.037 4.157 4.120 0.000 0.000 0.251 52 V C 2.187 178.377 176.094 0.159 0.000 1.068 52 V CA 0.676 63.027 62.300 0.085 0.000 1.090 52 V CB -1.761 30.101 31.823 0.064 0.000 0.710 52 V HN 0.652 nan 8.190 nan 0.000 0.467 53 c N 0.679 119.408 118.600 0.214 0.000 2.539 53 c HA 0.136 4.706 4.570 0.000 0.000 0.271 53 c C 2.458 176.824 174.090 0.459 0.000 1.412 53 c CA 0.557 57.133 56.329 0.411 0.000 1.729 53 c CB -1.128 41.531 42.510 0.248 0.000 1.739 53 c HN 0.665 nan 8.230 nan 0.000 0.570 54 E N 1.181 121.515 120.200 0.222 0.000 2.047 54 E HA -0.174 4.176 4.350 0.000 0.000 0.191 54 E C 1.981 178.551 176.600 -0.050 0.000 0.987 54 E CA 1.259 57.700 56.400 0.068 0.000 0.799 54 E CB -0.471 29.243 29.700 0.023 0.000 0.752 54 E HN 0.735 nan 8.360 nan 0.000 0.449 55 W N 0.547 121.707 121.300 -0.234 0.000 2.290 55 W HA -0.354 4.306 4.660 0.000 0.000 0.323 55 W C 1.610 177.921 176.519 -0.347 0.000 1.260 55 W CA 2.170 59.294 57.345 -0.367 0.000 1.266 55 W CB -0.846 28.332 29.460 -0.470 0.000 1.149 55 W HN 0.223 nan 8.180 nan 0.000 0.482 56 Y N 0.035 120.360 120.300 0.042 0.000 2.165 56 Y HA -0.263 4.287 4.550 0.000 0.000 0.286 56 Y C 2.922 178.717 175.900 -0.174 0.000 1.155 56 Y CA 2.251 60.364 58.100 0.023 0.000 1.164 56 Y CB -1.126 37.517 38.460 0.305 0.000 0.978 56 Y HN -0.088 nan 8.280 nan 0.000 0.513 57 R N 0.237 120.585 120.500 -0.253 0.000 2.091 57 R HA -0.171 4.169 4.340 0.000 0.000 0.238 57 R C 2.284 178.035 176.300 -0.913 0.000 1.136 57 R CA 1.206 56.743 56.100 -0.937 0.000 0.959 57 R CB 0.016 29.647 30.300 -1.115 0.000 0.856 57 R HN 0.165 nan 8.270 nan 0.000 0.437 58 R N -0.092 119.968 120.500 -0.734 0.000 2.066 58 R HA -0.050 4.290 4.340 0.000 0.000 0.232 58 R C 2.278 178.188 176.300 -0.650 0.000 1.131 58 R CA 0.935 56.546 56.100 -0.815 0.000 0.955 58 R CB -0.976 28.583 30.300 -1.235 0.000 0.851 58 R HN 0.139 nan 8.270 nan 0.000 0.432 59 V N 1.390 120.918 119.914 -0.643 0.000 2.295 59 V HA -0.276 3.844 4.120 0.000 0.000 0.246 59 V C 2.295 178.322 176.094 -0.111 0.000 1.049 59 V CA 2.099 64.203 62.300 -0.327 0.000 1.024 59 V CB -0.796 30.812 31.823 -0.358 0.000 0.648 59 V HN 0.363 nan 8.190 nan 0.000 0.447 60 Y N 0.635 120.899 120.300 -0.061 0.000 2.352 60 Y HA -0.043 4.507 4.550 0.000 0.000 0.292 60 Y C 2.207 178.121 175.900 0.023 0.000 1.136 60 Y CA 1.117 59.252 58.100 0.059 0.000 1.227 60 Y CB -0.613 37.976 38.460 0.214 0.000 0.991 60 Y HN 0.066 nan 8.280 nan 0.000 0.545 61 K N 0.315 120.441 120.400 -0.457 0.000 2.062 61 K HA -0.081 4.239 4.320 0.000 0.000 0.205 61 K C 2.303 178.829 176.600 -0.124 0.000 1.051 61 K CA 1.182 57.281 56.287 -0.313 0.000 0.941 61 K CB -0.181 32.045 32.500 -0.456 0.000 0.719 61 K HN 0.356 nan 8.250 nan 0.000 0.440 62 S N 1.506 117.139 115.700 -0.113 0.000 2.353 62 S HA -0.097 4.373 4.470 0.000 0.000 0.222 62 S C 1.968 176.543 174.600 -0.041 0.000 1.035 62 S CA 1.219 59.391 58.200 -0.046 0.000 1.025 62 S CB -0.139 63.068 63.200 0.013 0.000 0.902 62 S HN 0.203 nan 8.310 nan 0.000 0.440 63 L N 0.233 121.448 121.223 -0.013 0.000 2.249 63 L HA 0.104 4.444 4.340 0.000 0.000 0.207 63 L C 0.658 177.491 176.870 -0.061 0.000 1.090 63 L CA -0.014 54.814 54.840 -0.020 0.000 0.802 63 L CB -0.307 41.763 42.059 0.017 0.000 0.947 63 L HN 0.280 nan 8.230 nan 0.000 0.453 64 c N 0.876 119.483 118.600 0.012 0.000 2.527 64 c HA 0.326 4.896 4.570 0.000 0.000 0.396 64 c C -1.736 172.176 174.090 -0.297 0.000 1.289 64 c CA -1.395 54.874 56.329 -0.100 0.000 2.047 64 c CB 0.182 42.783 42.510 0.152 0.000 2.568 64 c HN 0.085 nan 8.230 nan 0.000 0.573 65 P HA 0.110 nan 4.420 nan 0.000 0.267 65 P C 0.829 177.941 177.300 -0.313 0.000 1.200 65 P CA 0.245 62.994 63.100 -0.585 0.000 0.772 65 P CB 0.389 31.465 31.700 -1.040 0.000 0.855 66 I N 1.387 121.852 120.570 -0.176 0.000 2.208 66 I HA -0.305 3.865 4.170 0.000 0.000 0.245 66 I C 2.188 178.270 176.117 -0.058 0.000 1.097 66 I CA 2.267 63.523 61.300 -0.075 0.000 1.363 66 I CB -0.528 37.442 38.000 -0.049 0.000 1.051 66 I HN 0.430 nan 8.210 nan 0.000 0.413 67 S N -0.237 115.431 115.700 -0.054 0.000 2.447 67 S HA -0.171 4.299 4.470 0.000 0.000 0.233 67 S C 1.621 176.219 174.600 -0.003 0.000 1.006 67 S CA 0.477 58.678 58.200 0.000 0.000 0.957 67 S CB -0.548 62.677 63.200 0.041 0.000 0.773 67 S HN 0.453 nan 8.310 nan 0.000 0.507 68 W N 1.550 122.593 121.300 -0.428 0.000 2.441 68 W HA 0.235 4.895 4.660 0.000 0.000 0.302 68 W C 2.563 178.455 176.519 -1.046 0.000 1.191 68 W CA -0.471 56.341 57.345 -0.888 0.000 1.327 68 W CB -1.358 27.453 29.460 -1.082 0.000 1.128 68 W HN 0.138 nan 8.180 nan 0.000 0.522 69 V N 0.659 120.370 119.914 -0.337 0.000 2.287 69 V HA -0.331 3.789 4.120 0.000 0.000 0.248 69 V C 2.562 178.677 176.094 0.035 0.000 1.053 69 V CA 2.520 64.776 62.300 -0.073 0.000 1.027 69 V CB -1.508 30.429 31.823 0.189 0.000 0.646 69 V HN 0.303 nan 8.190 nan 0.000 0.447 70 S N -0.670 115.037 115.700 0.011 0.000 2.382 70 S HA -0.239 4.231 4.470 0.000 0.000 0.228 70 S C 2.011 176.631 174.600 0.034 0.000 1.027 70 S CA 2.348 60.575 58.200 0.045 0.000 0.991 70 S CB -0.532 62.685 63.200 0.029 0.000 0.823 70 S HN 0.621 nan 8.310 nan 0.000 0.469 71 T N 1.047 115.575 114.554 -0.043 0.000 2.777 71 T HA -0.049 4.301 4.350 0.000 0.000 0.266 71 T C 1.351 176.139 174.700 0.147 0.000 1.040 71 T CA 1.357 63.452 62.100 -0.009 0.000 1.141 71 T CB -0.372 68.438 68.868 -0.097 0.000 0.868 71 T HN 0.556 nan 8.240 nan 0.000 0.444 72 W N 2.096 123.426 121.300 0.049 0.000 2.354 72 W HA -0.021 4.639 4.660 0.000 0.000 0.315 72 W C 2.065 178.592 176.519 0.014 0.000 1.206 72 W CA 0.276 57.659 57.345 0.064 0.000 1.290 72 W CB -1.397 27.919 29.460 -0.240 0.000 1.152 72 W HN 0.306 nan 8.180 nan 0.000 0.489 73 D N 0.388 120.950 120.400 0.271 0.000 2.133 73 D HA -0.198 4.442 4.640 0.000 0.000 0.192 73 D C 1.483 177.847 176.300 0.106 0.000 1.001 73 D CA 2.010 56.098 54.000 0.146 0.000 0.844 73 D CB -0.773 40.128 40.800 0.168 0.000 0.944 73 D HN 0.086 nan 8.370 nan 0.000 0.447 74 D N 0.243 120.714 120.400 0.119 0.000 2.116 74 D HA -0.142 4.498 4.640 0.000 0.000 0.193 74 D C 2.203 178.570 176.300 0.113 0.000 0.998 74 D CA 0.894 54.953 54.000 0.098 0.000 0.836 74 D CB -0.243 40.608 40.800 0.086 0.000 0.951 74 D HN 0.177 nan 8.370 nan 0.000 0.449 75 R N -0.039 120.567 120.500 0.176 0.000 2.115 75 R HA 0.078 4.418 4.340 0.000 0.000 0.230 75 R C 2.405 178.817 176.300 0.186 0.000 1.111 75 R CA 0.673 56.901 56.100 0.213 0.000 0.976 75 R CB 0.080 30.586 30.300 0.343 0.000 0.870 75 R HN 0.118 nan 8.270 nan 0.000 0.445 76 R N -0.106 120.451 120.500 0.094 0.000 2.075 76 R HA -0.027 4.313 4.340 0.000 0.000 0.232 76 R C 2.288 178.599 176.300 0.018 0.000 1.126 76 R CA 1.290 57.384 56.100 -0.011 0.000 0.963 76 R CB -0.282 29.870 30.300 -0.246 0.000 0.858 76 R HN 0.183 nan 8.270 nan 0.000 0.435 77 A N 1.154 123.990 122.820 0.026 0.000 1.908 77 A HA -0.231 4.089 4.320 0.000 0.000 0.218 77 A C 1.929 179.537 177.584 0.041 0.000 1.181 77 A CA 1.652 53.708 52.037 0.032 0.000 0.627 77 A CB -0.410 18.613 19.000 0.038 0.000 0.818 77 A HN 0.439 nan 8.150 nan 0.000 0.445 78 E N -0.977 119.257 120.200 0.058 0.000 2.481 78 E HA 0.202 4.552 4.350 0.000 0.000 0.195 78 E C 1.099 177.734 176.600 0.058 0.000 1.047 78 E CA 0.607 57.041 56.400 0.056 0.000 0.867 78 E CB -0.338 29.399 29.700 0.062 0.000 0.858 78 E HN 0.737 nan 8.360 nan 0.000 0.513 79 G N 1.110 109.952 108.800 0.070 0.000 2.153 79 G HA2 -0.325 3.635 3.960 0.000 0.000 0.252 79 G HA3 -0.325 3.635 3.960 0.000 0.000 0.252 79 G C 0.796 175.748 174.900 0.087 0.000 0.994 79 G CA 0.910 46.053 45.100 0.071 0.000 0.698 79 G HN 0.462 nan 8.290 nan 0.000 0.521 80 T N -2.622 111.998 114.554 0.111 0.000 3.129 80 T HA 0.517 4.867 4.350 0.000 0.000 0.267 80 T C 0.571 175.352 174.700 0.135 0.000 1.018 80 T CA -0.168 61.990 62.100 0.096 0.000 0.903 80 T CB 0.149 69.060 68.868 0.071 0.000 1.067 80 T HN 0.694 nan 8.240 nan 0.000 0.549 81 F N 4.915 124.885 119.950 0.032 0.000 2.543 81 F HA 0.371 4.898 4.527 0.000 0.000 0.375 81 F C -1.109 174.705 175.800 0.024 0.000 1.075 81 F CA -2.256 55.765 58.000 0.036 0.000 1.225 81 F CB 1.308 40.324 39.000 0.026 0.000 1.099 81 F HN -0.027 nan 8.300 nan 0.000 0.561 82 P HA 0.172 nan 4.420 nan 0.000 0.257 82 P C 0.421 177.511 177.300 -0.351 0.000 1.241 82 P CA 0.210 63.101 63.100 -0.348 0.000 0.816 82 P CB 0.245 31.767 31.700 -0.296 0.000 1.150 83 G N 0.716 109.118 108.800 -0.662 0.000 2.572 83 G HA2 0.206 4.166 3.960 0.000 0.000 0.261 83 G HA3 0.206 4.166 3.960 0.000 0.000 0.261 83 G C -0.734 174.155 174.900 -0.018 0.000 1.197 83 G CA -0.430 44.540 45.100 -0.217 0.000 0.870 83 G HN 0.035 nan 8.290 nan 0.000 0.548 84 K N 0.522 120.930 120.400 0.013 0.000 2.253 84 K HA 0.481 4.801 4.320 0.000 0.000 0.277 84 K C -0.278 176.332 176.600 0.018 0.000 1.053 84 K CA -0.223 56.077 56.287 0.022 0.000 0.892 84 K CB 0.471 32.973 32.500 0.004 0.000 1.102 84 K HN 0.354 nan 8.250 nan 0.000 0.469 85 I N 0.000 120.591 120.570 0.035 0.000 2.984 85 I HA 0.000 4.170 4.170 0.000 0.000 0.288 85 I CA 0.000 61.288 61.300 -0.019 0.000 1.566 85 I CB 0.000 37.976 38.000 -0.040 0.000 1.214 85 I HN 0.000 nan 8.210 nan 0.000 0.494