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 2eik_1_H 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 0.000 176.609 176.600 0.015 0.000 0.988 7 K CA 0.000 56.296 56.287 0.014 0.000 0.838 7 K CB 0.000 32.503 32.500 0.005 0.000 1.064 8 I N 0.960 121.538 120.570 0.013 0.000 5.548 8 I HA -0.361 3.809 4.170 -0.000 0.000 0.177 8 I C 0.621 176.761 176.117 0.038 0.000 1.814 8 I CA 1.374 62.675 61.300 0.002 0.000 2.031 8 I CB -0.556 37.422 38.000 -0.036 0.000 3.357 8 I HN 0.609 nan 8.210 nan 0.000 0.170 9 K N 0.496 120.945 120.400 0.081 0.000 3.844 9 K HA 0.445 4.765 4.320 -0.000 0.000 0.187 9 K C 1.133 177.835 176.600 0.170 0.000 1.145 9 K CA 0.856 57.243 56.287 0.166 0.000 1.712 9 K CB -0.032 32.553 32.500 0.141 0.000 2.385 9 K HN 0.235 nan 8.250 nan 0.000 0.570 10 N N -1.140 117.655 118.700 0.159 0.000 2.861 10 N HA -0.240 4.500 4.740 -0.000 0.000 0.247 10 N C -1.582 174.039 175.510 0.185 0.000 1.117 10 N CA 0.494 53.624 53.050 0.134 0.000 0.703 10 N CB -1.897 36.643 38.487 0.088 0.000 1.052 10 N HN 0.420 nan 8.380 nan 0.000 0.555 11 Y N 1.263 121.614 120.300 0.085 0.000 2.632 11 Y HA 0.045 4.595 4.550 -0.000 0.000 0.329 11 Y C 1.655 177.570 175.900 0.025 0.000 1.174 11 Y CA 1.018 59.165 58.100 0.079 0.000 1.469 11 Y CB 0.548 39.031 38.460 0.039 0.000 1.242 11 Y HN 0.280 nan 8.280 nan 0.000 0.540 12 Q N 2.500 122.168 119.800 -0.221 0.000 2.240 12 Q HA 0.116 4.456 4.340 -0.000 0.000 0.194 12 Q C 0.091 175.826 176.000 -0.442 0.000 0.982 12 Q CA 1.007 56.690 55.803 -0.201 0.000 0.842 12 Q CB 0.507 29.165 28.738 -0.134 0.000 0.941 12 Q HN 0.689 nan 8.270 nan 0.000 0.516 13 T N -1.327 112.800 114.554 -0.711 0.000 2.816 13 T HA 0.572 4.922 4.350 -0.000 0.000 0.299 13 T C -1.782 172.455 174.700 -0.770 0.000 1.230 13 T CA -0.410 61.263 62.100 -0.712 0.000 1.007 13 T CB 1.428 70.145 68.868 -0.251 0.000 1.289 13 T HN 0.244 nan 8.240 nan 0.000 0.508 14 A N 3.949 126.554 122.820 -0.358 0.000 2.545 14 A HA 0.487 4.807 4.320 -0.000 0.000 0.253 14 A C -1.852 175.735 177.584 0.004 0.000 1.074 14 A CA -0.548 51.430 52.037 -0.097 0.000 0.760 14 A CB -0.621 18.396 19.000 0.029 0.000 1.005 14 A HN 0.630 nan 8.150 nan 0.000 0.506 15 P HA 0.201 nan 4.420 nan 0.000 0.274 15 P C -0.117 177.321 177.300 0.229 0.000 1.256 15 P CA -0.490 62.727 63.100 0.194 0.000 0.795 15 P CB 0.411 32.278 31.700 0.278 0.000 1.038 16 F N 1.197 121.221 119.950 0.123 0.000 2.608 16 F HA 0.057 4.584 4.527 -0.000 0.000 0.380 16 F C 0.342 176.243 175.800 0.168 0.000 1.083 16 F CA 0.372 58.449 58.000 0.129 0.000 1.266 16 F CB 0.203 39.258 39.000 0.092 0.000 1.076 16 F HN 0.140 nan 8.300 nan 0.000 0.574 17 D N 4.188 124.140 120.400 -0.746 0.000 2.440 17 D HA 0.103 4.743 4.640 -0.000 0.000 0.239 17 D C 0.758 176.499 176.300 -0.933 0.000 1.084 17 D CA -0.037 53.660 54.000 -0.505 0.000 0.843 17 D CB 1.778 42.600 40.800 0.036 0.000 1.097 17 D HN 0.627 nan 8.370 nan 0.000 0.531 18 S N 3.832 119.098 115.700 -0.722 0.000 2.465 18 S HA -0.173 4.297 4.470 -0.000 0.000 0.241 18 S C 1.512 175.947 174.600 -0.275 0.000 1.000 18 S CA 0.677 58.657 58.200 -0.366 0.000 0.964 18 S CB -0.081 63.112 63.200 -0.012 0.000 0.763 18 S HN 0.516 nan 8.310 nan 0.000 0.512 19 R N -0.148 120.100 120.500 -0.420 0.000 2.189 19 R HA 0.174 4.514 4.340 -0.000 0.000 0.218 19 R C -0.348 175.457 176.300 -0.824 0.000 1.074 19 R CA 0.774 56.477 56.100 -0.662 0.000 0.991 19 R CB -0.124 29.579 30.300 -0.995 0.000 0.883 19 R HN 0.545 nan 8.270 nan 0.000 0.457 20 F N 0.478 120.388 119.950 -0.067 0.000 2.710 20 F HA 0.291 4.818 4.527 -0.000 0.000 0.345 20 F C -1.849 173.953 175.800 0.003 0.000 1.362 20 F CA -1.831 56.168 58.000 -0.002 0.000 1.175 20 F CB 1.813 40.830 39.000 0.028 0.000 1.561 20 F HN -0.163 nan 8.300 nan 0.000 0.593 21 P HA 0.074 nan 4.420 nan 0.000 0.261 21 P C -0.418 177.051 177.300 0.282 0.000 1.268 21 P CA 0.429 63.740 63.100 0.353 0.000 0.833 21 P CB 0.508 32.429 31.700 0.368 0.000 1.231 22 N N 0.037 118.867 118.700 0.217 0.000 2.502 22 N HA 0.154 4.894 4.740 -0.000 0.000 0.280 22 N C 1.352 176.952 175.510 0.149 0.000 1.223 22 N CA -0.575 52.573 53.050 0.164 0.000 0.966 22 N CB 0.628 39.196 38.487 0.136 0.000 1.203 22 N HN -0.047 nan 8.380 nan 0.000 0.565 23 Q N -0.155 119.712 119.800 0.112 0.000 2.181 23 Q HA -0.101 4.239 4.340 -0.000 0.000 0.205 23 Q C -0.051 176.004 176.000 0.093 0.000 0.980 23 Q CA 1.019 56.878 55.803 0.092 0.000 0.862 23 Q CB -0.124 28.656 28.738 0.069 0.000 0.905 23 Q HN 0.378 nan 8.270 nan 0.000 0.429 24 N N 1.148 119.909 118.700 0.102 0.000 2.402 24 N HA -0.033 4.707 4.740 -0.000 0.000 0.252 24 N C -0.064 175.515 175.510 0.116 0.000 1.118 24 N CA 0.272 53.383 53.050 0.102 0.000 0.945 24 N CB 0.795 39.340 38.487 0.097 0.000 1.147 24 N HN 0.036 nan 8.380 nan 0.000 0.495 25 Q N 2.007 121.862 119.800 0.093 0.000 2.220 25 Q HA 0.101 4.441 4.340 -0.000 0.000 0.205 25 Q C 0.859 176.889 176.000 0.049 0.000 0.865 25 Q CA 0.083 55.921 55.803 0.058 0.000 0.960 25 Q CB 0.239 29.005 28.738 0.046 0.000 1.097 25 Q HN 0.606 nan 8.270 nan 0.000 0.493 26 T N 0.602 115.232 114.554 0.127 0.000 2.720 26 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 26 T C 1.830 176.642 174.700 0.188 0.000 1.037 26 T CA 1.466 63.714 62.100 0.247 0.000 1.144 26 T CB 0.025 69.032 68.868 0.232 0.000 0.864 26 T HN 0.278 nan 8.240 nan 0.000 0.444 27 R N 0.920 121.449 120.500 0.047 0.000 2.148 27 R HA -0.006 4.334 4.340 -0.000 0.000 0.223 27 R C 2.444 178.522 176.300 -0.369 0.000 1.088 27 R CA 0.813 56.922 56.100 0.016 0.000 0.985 27 R CB -0.167 30.223 30.300 0.150 0.000 0.880 27 R HN 0.208 nan 8.270 nan 0.000 0.451 28 N N 0.514 118.712 118.700 -0.837 0.000 2.084 28 N HA -0.201 4.539 4.740 -0.000 0.000 0.190 28 N C 1.855 177.226 175.510 -0.231 0.000 1.030 28 N CA 1.613 54.013 53.050 -1.085 0.000 0.849 28 N CB -0.619 37.483 38.487 -0.642 0.000 1.012 28 N HN 0.364 nan 8.380 nan 0.000 0.423 29 c N 0.759 119.379 118.600 0.034 0.000 2.436 29 c HA -0.066 4.504 4.570 -0.000 0.000 0.277 29 c C 2.643 176.992 174.090 0.431 0.000 1.241 29 c CA 0.957 57.455 56.329 0.281 0.000 1.721 29 c CB -1.886 40.842 42.510 0.364 0.000 2.043 29 c HN 0.674 nan 8.230 nan 0.000 0.472 30 W N 1.186 122.620 121.300 0.223 0.000 2.335 30 W HA -0.195 4.465 4.660 -0.000 0.000 0.311 30 W C 2.362 178.912 176.519 0.052 0.000 1.213 30 W CA 1.990 59.395 57.345 0.100 0.000 1.274 30 W CB -0.802 28.671 29.460 0.021 0.000 1.148 30 W HN 0.487 nan 8.180 nan 0.000 0.498 31 Q N 1.159 121.016 119.800 0.095 0.000 2.061 31 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 31 Q C 1.934 177.904 176.000 -0.049 0.000 0.984 31 Q CA 2.290 58.079 55.803 -0.024 0.000 0.846 31 Q CB -1.030 27.821 28.738 0.188 0.000 0.902 31 Q HN 0.248 nan 8.270 nan 0.000 0.421 32 N N -0.961 117.789 118.700 0.085 0.000 2.244 32 N HA -0.168 4.572 4.740 -0.000 0.000 0.183 32 N C 1.557 177.170 175.510 0.172 0.000 1.016 32 N CA 1.198 54.341 53.050 0.156 0.000 0.866 32 N CB -0.268 38.393 38.487 0.289 0.000 0.980 32 N HN 0.364 nan 8.380 nan 0.000 0.430 33 Y N 2.040 122.325 120.300 -0.024 0.000 2.163 33 Y HA -0.091 4.459 4.550 -0.000 0.000 0.288 33 Y C 2.324 178.106 175.900 -0.198 0.000 1.136 33 Y CA 1.261 59.213 58.100 -0.246 0.000 1.147 33 Y CB -0.402 37.923 38.460 -0.224 0.000 0.987 33 Y HN -0.070 nan 8.280 nan 0.000 0.509 34 L N -0.138 120.940 121.223 -0.240 0.000 1.989 34 L HA -0.268 4.072 4.340 -0.000 0.000 0.211 34 L C 2.179 178.878 176.870 -0.285 0.000 1.071 34 L CA 1.677 56.300 54.840 -0.362 0.000 0.749 34 L CB -0.720 41.010 42.059 -0.549 0.000 0.890 34 L HN 0.216 nan 8.230 nan 0.000 0.431 35 D N -0.251 119.958 120.400 -0.318 0.000 2.104 35 D HA -0.245 4.395 4.640 -0.000 0.000 0.194 35 D C 1.869 177.962 176.300 -0.346 0.000 0.994 35 D CA 1.356 55.056 54.000 -0.500 0.000 0.830 35 D CB -0.324 39.847 40.800 -1.047 0.000 0.959 35 D HN 0.235 nan 8.370 nan 0.000 0.452 36 F N 1.080 120.891 119.950 -0.233 0.000 2.075 36 F HA -0.202 4.325 4.527 -0.000 0.000 0.297 36 F C 2.287 177.951 175.800 -0.227 0.000 1.113 36 F CA 1.760 59.738 58.000 -0.037 0.000 1.218 36 F CB -0.556 38.455 39.000 0.018 0.000 0.984 36 F HN 0.033 nan 8.300 nan 0.000 0.472 37 H N -0.547 118.246 119.070 -0.461 0.000 2.457 37 H HA 0.033 4.589 4.556 -0.000 0.000 0.294 37 H C 2.290 177.365 175.328 -0.422 0.000 1.064 37 H CA 1.501 57.208 56.048 -0.567 0.000 1.330 37 H CB -0.088 29.343 29.762 -0.553 0.000 1.395 37 H HN 0.219 nan 8.280 nan 0.000 0.541 38 R N -0.706 119.654 120.500 -0.234 0.000 2.073 38 R HA -0.089 4.251 4.340 -0.000 0.000 0.229 38 R C 2.509 178.704 176.300 -0.175 0.000 1.120 38 R CA 1.206 57.200 56.100 -0.176 0.000 0.967 38 R CB -0.558 29.648 30.300 -0.156 0.000 0.862 38 R HN 0.366 nan 8.270 nan 0.000 0.436 39 c N 1.007 119.491 118.600 -0.193 0.000 2.446 39 c HA -0.068 4.502 4.570 -0.000 0.000 0.277 39 c C 2.505 176.457 174.090 -0.229 0.000 1.275 39 c CA 0.878 57.130 56.329 -0.129 0.000 1.727 39 c CB -0.646 41.877 42.510 0.021 0.000 2.010 39 c HN 0.529 nan 8.230 nan 0.000 0.486 40 E N 0.297 120.225 120.200 -0.455 0.000 2.110 40 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 40 E C 2.243 178.690 176.600 -0.255 0.000 0.988 40 E CA 1.230 57.349 56.400 -0.467 0.000 0.804 40 E CB -0.202 29.006 29.700 -0.820 0.000 0.745 40 E HN 0.694 nan 8.360 nan 0.000 0.458 41 K N -0.189 120.083 120.400 -0.213 0.000 2.103 41 K HA -0.060 4.260 4.320 -0.000 0.000 0.204 41 K C 2.028 178.571 176.600 -0.095 0.000 1.052 41 K CA 0.864 57.074 56.287 -0.128 0.000 0.945 41 K CB -0.074 32.361 32.500 -0.107 0.000 0.722 41 K HN 0.128 nan 8.250 nan 0.000 0.443 42 A N 1.239 124.002 122.820 -0.095 0.000 1.858 42 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 42 A C 2.074 179.624 177.584 -0.057 0.000 1.190 42 A CA 1.546 53.545 52.037 -0.064 0.000 0.617 42 A CB -0.416 18.552 19.000 -0.053 0.000 0.827 42 A HN 0.229 nan 8.150 nan 0.000 0.443 43 M N -0.343 119.216 119.600 -0.070 0.000 2.067 43 M HA -0.096 4.384 4.480 -0.000 0.000 0.260 43 M C 2.194 178.464 176.300 -0.051 0.000 1.069 43 M CA 2.147 57.413 55.300 -0.056 0.000 1.117 43 M CB -2.211 30.350 32.600 -0.065 0.000 1.334 43 M HN 0.401 nan 8.290 nan 0.000 0.407 44 T N 1.030 115.546 114.554 -0.064 0.000 2.833 44 T HA -0.014 4.336 4.350 -0.000 0.000 0.269 44 T C 1.856 176.534 174.700 -0.037 0.000 1.054 44 T CA 1.373 63.444 62.100 -0.048 0.000 1.135 44 T CB -0.243 68.593 68.868 -0.054 0.000 0.869 44 T HN 0.456 nan 8.240 nan 0.000 0.466 45 A N 2.009 124.805 122.820 -0.040 0.000 1.823 45 A HA -0.003 4.317 4.320 -0.000 0.000 0.214 45 A C 2.066 179.635 177.584 -0.025 0.000 1.225 45 A CA 0.857 52.875 52.037 -0.031 0.000 0.604 45 A CB -0.288 18.692 19.000 -0.033 0.000 0.878 45 A HN 0.166 nan 8.150 nan 0.000 0.450 46 K N -0.001 120.384 120.400 -0.025 0.000 2.585 46 K HA 0.052 4.372 4.320 -0.000 0.000 0.194 46 K C 0.679 177.269 176.600 -0.017 0.000 1.037 46 K CA 0.723 56.998 56.287 -0.019 0.000 0.964 46 K CB -1.098 31.391 32.500 -0.018 0.000 0.787 46 K HN 1.005 nan 8.250 nan 0.000 0.488 47 G N 0.647 109.436 108.800 -0.018 0.000 2.587 47 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.274 47 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.274 47 G C 0.140 175.031 174.900 -0.015 0.000 1.046 47 G CA 0.043 45.133 45.100 -0.015 0.000 1.308 47 G HN 0.566 nan 8.290 nan 0.000 0.529 48 G N -0.277 108.513 108.800 -0.018 0.000 2.782 48 G HA2 0.684 4.644 3.960 -0.000 0.000 0.304 48 G HA3 0.684 4.644 3.960 -0.000 0.000 0.304 48 G C -1.693 173.197 174.900 -0.017 0.000 1.315 48 G CA 0.081 45.171 45.100 -0.017 0.000 0.791 48 G HN 0.533 nan 8.290 nan 0.000 0.519 49 D N -0.755 119.636 120.400 -0.015 0.000 2.308 49 D HA 0.434 5.074 4.640 -0.000 0.000 0.242 49 D C 1.412 177.704 176.300 -0.014 0.000 1.059 49 D CA -0.527 53.466 54.000 -0.012 0.000 0.830 49 D CB 2.006 42.802 40.800 -0.006 0.000 1.161 49 D HN 0.082 nan 8.370 nan 0.000 0.494 50 V N 2.884 122.788 119.914 -0.016 0.000 2.828 50 V HA -0.210 3.910 4.120 -0.000 0.000 0.260 50 V C 2.296 178.405 176.094 0.024 0.000 1.101 50 V CA 1.874 64.164 62.300 -0.017 0.000 1.123 50 V CB -0.983 30.832 31.823 -0.012 0.000 0.704 50 V HN 0.719 nan 8.190 nan 0.000 0.493 51 S N 1.094 116.806 115.700 0.021 0.000 2.469 51 S HA -0.139 4.331 4.470 -0.000 0.000 0.238 51 S C 1.896 176.511 174.600 0.026 0.000 0.998 51 S CA 1.447 59.663 58.200 0.027 0.000 0.957 51 S CB -0.569 62.639 63.200 0.013 0.000 0.764 51 S HN 0.676 nan 8.310 nan 0.000 0.514 52 V N -0.980 118.943 119.914 0.015 0.000 2.719 52 V HA 0.050 4.170 4.120 -0.000 0.000 0.252 52 V C 2.146 178.248 176.094 0.015 0.000 1.065 52 V CA 0.913 63.216 62.300 0.005 0.000 1.086 52 V CB -1.680 30.142 31.823 -0.002 0.000 0.700 52 V HN 0.645 nan 8.190 nan 0.000 0.467 53 c N 0.558 119.192 118.600 0.057 0.000 2.576 53 c HA 0.171 4.741 4.570 -0.000 0.000 0.267 53 c C 2.400 176.646 174.090 0.260 0.000 1.364 53 c CA 0.559 56.979 56.329 0.151 0.000 1.723 53 c CB -1.182 41.352 42.510 0.040 0.000 1.778 53 c HN 0.681 nan 8.230 nan 0.000 0.572 54 E N 1.063 121.341 120.200 0.129 0.000 2.058 54 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 54 E C 1.945 178.544 176.600 -0.002 0.000 0.997 54 E CA 1.380 57.819 56.400 0.065 0.000 0.801 54 E CB -0.361 29.350 29.700 0.019 0.000 0.746 54 E HN 0.766 nan 8.360 nan 0.000 0.450 55 W N 0.273 121.452 121.300 -0.202 0.000 2.317 55 W HA -0.311 4.349 4.660 -0.000 0.000 0.318 55 W C 1.651 178.090 176.519 -0.134 0.000 1.227 55 W CA 1.927 59.129 57.345 -0.239 0.000 1.269 55 W CB -0.753 28.514 29.460 -0.323 0.000 1.155 55 W HN 0.228 nan 8.180 nan 0.000 0.484 56 Y N -0.019 120.383 120.300 0.170 0.000 2.207 56 Y HA -0.256 4.294 4.550 -0.000 0.000 0.287 56 Y C 2.888 178.788 175.900 -0.001 0.000 1.156 56 Y CA 1.695 59.878 58.100 0.138 0.000 1.182 56 Y CB -0.866 37.795 38.460 0.334 0.000 0.979 56 Y HN -0.081 nan 8.280 nan 0.000 0.521 57 R N 0.429 120.916 120.500 -0.022 0.000 2.081 57 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 57 R C 2.248 178.102 176.300 -0.743 0.000 1.131 57 R CA 1.030 56.755 56.100 -0.626 0.000 0.960 57 R CB 0.047 29.852 30.300 -0.825 0.000 0.856 57 R HN 0.157 nan 8.270 nan 0.000 0.436 58 R N 0.015 120.126 120.500 -0.648 0.000 2.066 58 R HA -0.051 4.289 4.340 -0.000 0.000 0.232 58 R C 2.285 178.188 176.300 -0.661 0.000 1.131 58 R CA 0.970 56.559 56.100 -0.852 0.000 0.955 58 R CB -0.972 28.498 30.300 -1.383 0.000 0.851 58 R HN 0.146 nan 8.270 nan 0.000 0.432 59 V N 1.344 120.921 119.914 -0.562 0.000 2.261 59 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 59 V C 2.320 178.382 176.094 -0.053 0.000 1.047 59 V CA 2.086 64.246 62.300 -0.234 0.000 1.015 59 V CB -0.841 30.835 31.823 -0.245 0.000 0.642 59 V HN 0.341 nan 8.190 nan 0.000 0.446 60 Y N 0.783 121.064 120.300 -0.032 0.000 2.274 60 Y HA -0.088 4.462 4.550 -0.000 0.000 0.290 60 Y C 2.247 178.171 175.900 0.041 0.000 1.145 60 Y CA 1.231 59.378 58.100 0.077 0.000 1.203 60 Y CB -0.628 37.949 38.460 0.194 0.000 0.984 60 Y HN 0.011 nan 8.280 nan 0.000 0.533 61 K N 0.565 120.588 120.400 -0.628 0.000 2.097 61 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 61 K C 2.232 178.724 176.600 -0.180 0.000 1.050 61 K CA 1.243 57.232 56.287 -0.496 0.000 0.938 61 K CB -0.332 31.793 32.500 -0.625 0.000 0.718 61 K HN 0.428 nan 8.250 nan 0.000 0.442 62 S N 1.286 116.913 115.700 -0.123 0.000 2.371 62 S HA 0.001 4.471 4.470 -0.000 0.000 0.224 62 S C 2.028 176.614 174.600 -0.023 0.000 1.029 62 S CA 0.840 59.022 58.200 -0.029 0.000 0.978 62 S CB -0.025 63.212 63.200 0.061 0.000 0.833 62 S HN 0.187 nan 8.310 nan 0.000 0.466 63 L N 0.437 121.664 121.223 0.007 0.000 2.202 63 L HA 0.114 4.454 4.340 -0.000 0.000 0.205 63 L C 0.636 177.484 176.870 -0.036 0.000 1.083 63 L CA 0.056 54.899 54.840 0.004 0.000 0.790 63 L CB -0.413 41.676 42.059 0.049 0.000 0.942 63 L HN 0.247 nan 8.230 nan 0.000 0.452 64 c N 1.387 120.016 118.600 0.047 0.000 2.585 64 c HA 0.284 4.854 4.570 -0.000 0.000 0.406 64 c C -1.758 172.221 174.090 -0.185 0.000 1.312 64 c CA -1.293 55.028 56.329 -0.014 0.000 1.924 64 c CB -0.139 42.543 42.510 0.286 0.000 2.578 64 c HN 0.085 nan 8.230 nan 0.000 0.580 65 P HA 0.156 nan 4.420 nan 0.000 0.268 65 P C 0.890 178.035 177.300 -0.258 0.000 1.205 65 P CA 0.098 62.902 63.100 -0.494 0.000 0.771 65 P CB 0.408 31.524 31.700 -0.973 0.000 0.858 66 I N 1.383 121.866 120.570 -0.144 0.000 2.194 66 I HA -0.346 3.824 4.170 -0.000 0.000 0.246 66 I C 2.142 178.241 176.117 -0.030 0.000 1.093 66 I CA 2.298 63.567 61.300 -0.050 0.000 1.355 66 I CB -0.597 37.380 38.000 -0.039 0.000 1.046 66 I HN 0.421 nan 8.210 nan 0.000 0.413 67 S N -0.345 115.330 115.700 -0.042 0.000 2.423 67 S HA -0.176 4.294 4.470 -0.000 0.000 0.231 67 S C 1.617 176.231 174.600 0.024 0.000 1.014 67 S CA 0.582 58.790 58.200 0.014 0.000 0.965 67 S CB -0.623 62.605 63.200 0.047 0.000 0.785 67 S HN 0.448 nan 8.310 nan 0.000 0.495 68 W N 1.826 122.891 121.300 -0.391 0.000 2.408 68 W HA 0.162 4.822 4.660 0.000 0.000 0.311 68 W C 2.605 178.592 176.519 -0.886 0.000 1.190 68 W CA -0.359 56.490 57.345 -0.827 0.000 1.321 68 W CB -1.360 27.508 29.460 -0.987 0.000 1.143 68 W HN 0.130 nan 8.180 nan 0.000 0.501 69 V N 0.147 119.956 119.914 -0.176 0.000 2.287 69 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 69 V C 2.489 178.664 176.094 0.135 0.000 1.053 69 V CA 2.345 64.700 62.300 0.092 0.000 1.027 69 V CB -1.533 30.479 31.823 0.315 0.000 0.646 69 V HN 0.266 nan 8.190 nan 0.000 0.447 70 S N -0.555 115.188 115.700 0.071 0.000 2.359 70 S HA -0.243 4.227 4.470 -0.000 0.000 0.224 70 S C 2.088 176.730 174.600 0.070 0.000 1.035 70 S CA 2.472 60.720 58.200 0.081 0.000 1.018 70 S CB -0.452 62.776 63.200 0.047 0.000 0.876 70 S HN 0.682 nan 8.310 nan 0.000 0.448 71 T N 0.984 115.532 114.554 -0.009 0.000 2.746 71 T HA -0.075 4.275 4.350 -0.000 0.000 0.267 71 T C 1.354 176.160 174.700 0.176 0.000 1.039 71 T CA 1.304 63.412 62.100 0.014 0.000 1.142 71 T CB -0.377 68.430 68.868 -0.103 0.000 0.866 71 T HN 0.531 nan 8.240 nan 0.000 0.444 72 W N 2.016 123.354 121.300 0.063 0.000 2.358 72 W HA -0.016 4.644 4.660 -0.000 0.000 0.303 72 W C 2.000 178.551 176.519 0.054 0.000 1.208 72 W CA 0.279 57.682 57.345 0.097 0.000 1.274 72 W CB -1.179 28.171 29.460 -0.183 0.000 1.138 72 W HN 0.312 nan 8.180 nan 0.000 0.515 73 D N 0.134 120.717 120.400 0.304 0.000 2.097 73 D HA -0.163 4.477 4.640 -0.000 0.000 0.195 73 D C 1.538 177.913 176.300 0.125 0.000 0.989 73 D CA 1.708 55.818 54.000 0.183 0.000 0.827 73 D CB -0.628 40.294 40.800 0.203 0.000 0.966 73 D HN 0.039 nan 8.370 nan 0.000 0.456 74 D N 0.137 120.620 120.400 0.139 0.000 2.149 74 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 74 D C 2.146 178.517 176.300 0.120 0.000 0.990 74 D CA 0.783 54.849 54.000 0.110 0.000 0.839 74 D CB -0.094 40.764 40.800 0.096 0.000 0.948 74 D HN 0.173 nan 8.370 nan 0.000 0.460 75 R N -0.044 120.564 120.500 0.181 0.000 2.115 75 R HA 0.121 4.461 4.340 -0.000 0.000 0.226 75 R C 2.344 178.756 176.300 0.186 0.000 1.100 75 R CA 0.529 56.755 56.100 0.211 0.000 0.980 75 R CB 0.063 30.557 30.300 0.323 0.000 0.875 75 R HN 0.116 nan 8.270 nan 0.000 0.445 76 R N 0.258 120.820 120.500 0.103 0.000 2.096 76 R HA -0.053 4.287 4.340 -0.000 0.000 0.235 76 R C 2.252 178.561 176.300 0.015 0.000 1.127 76 R CA 1.387 57.474 56.100 -0.021 0.000 0.968 76 R CB -0.259 29.876 30.300 -0.275 0.000 0.861 76 R HN 0.184 nan 8.270 nan 0.000 0.440 77 A N 0.889 123.728 122.820 0.031 0.000 1.930 77 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 77 A C 1.926 179.536 177.584 0.044 0.000 1.175 77 A CA 1.284 53.342 52.037 0.035 0.000 0.627 77 A CB -0.276 18.750 19.000 0.044 0.000 0.815 77 A HN 0.381 nan 8.150 nan 0.000 0.443 78 E N -1.089 119.148 120.200 0.061 0.000 2.435 78 E HA 0.183 4.533 4.350 -0.000 0.000 0.195 78 E C 1.085 177.720 176.600 0.058 0.000 1.029 78 E CA 0.598 57.032 56.400 0.058 0.000 0.865 78 E CB -0.188 29.551 29.700 0.065 0.000 0.833 78 E HN 0.702 nan 8.360 nan 0.000 0.510 79 G N 0.959 109.801 108.800 0.071 0.000 2.136 79 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.242 79 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.242 79 G C 0.741 175.693 174.900 0.086 0.000 0.989 79 G CA 0.780 45.922 45.100 0.070 0.000 0.682 79 G HN 0.426 nan 8.290 nan 0.000 0.522 80 T N -2.613 112.009 114.554 0.114 0.000 3.129 80 T HA 0.498 4.848 4.350 -0.000 0.000 0.267 80 T C 0.581 175.371 174.700 0.149 0.000 1.018 80 T CA -0.184 61.978 62.100 0.104 0.000 0.903 80 T CB 0.167 69.084 68.868 0.081 0.000 1.067 80 T HN 0.714 nan 8.240 nan 0.000 0.549 81 F N 5.273 125.243 119.950 0.032 0.000 2.502 81 F HA 0.325 4.852 4.527 -0.000 0.000 0.371 81 F C -0.932 174.883 175.800 0.026 0.000 1.083 81 F CA -2.499 55.522 58.000 0.035 0.000 1.174 81 F CB 1.160 40.167 39.000 0.011 0.000 1.096 81 F HN -0.035 nan 8.300 nan 0.000 0.545 82 P HA 0.039 nan 4.420 nan 0.000 0.226 82 P C 0.530 177.647 177.300 -0.305 0.000 1.153 82 P CA 0.443 63.368 63.100 -0.291 0.000 0.777 82 P CB 0.005 31.548 31.700 -0.262 0.000 0.794 83 G N 0.678 109.081 108.800 -0.661 0.000 2.507 83 G HA2 0.238 4.198 3.960 -0.000 0.000 0.271 83 G HA3 0.238 4.198 3.960 -0.000 0.000 0.271 83 G C -0.758 174.151 174.900 0.014 0.000 1.189 83 G CA -0.502 44.444 45.100 -0.256 0.000 0.859 83 G HN 0.087 nan 8.290 nan 0.000 0.542 84 K N 1.188 121.603 120.400 0.024 0.000 2.262 84 K HA 0.487 4.807 4.320 -0.000 0.000 0.282 84 K C -0.223 176.388 176.600 0.019 0.000 1.066 84 K CA -0.310 55.996 56.287 0.033 0.000 0.901 84 K CB 0.298 32.803 32.500 0.008 0.000 1.089 84 K HN 0.380 nan 8.250 nan 0.000 0.476 85 I N 0.000 120.590 120.570 0.033 0.000 2.984 85 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 85 I CA 0.000 61.283 61.300 -0.029 0.000 1.566 85 I CB 0.000 37.960 38.000 -0.067 0.000 1.214 85 I HN 0.000 nan 8.210 nan 0.000 0.494