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 2eim_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 0.000 176.588 176.600 -0.020 0.000 0.988 7 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 7 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 8 I N 0.725 121.281 120.570 -0.024 0.000 5.508 8 I HA -0.375 3.795 4.170 -0.000 0.000 0.174 8 I C 0.642 176.736 176.117 -0.037 0.000 1.811 8 I CA 1.426 62.697 61.300 -0.048 0.000 1.866 8 I CB -0.529 37.420 38.000 -0.085 0.000 3.340 8 I HN 0.626 nan 8.210 nan 0.000 0.193 9 K N 0.363 120.772 120.400 0.015 0.000 3.736 9 K HA 0.484 4.804 4.320 -0.000 0.000 0.223 9 K C 1.050 177.718 176.600 0.114 0.000 1.121 9 K CA 0.683 57.024 56.287 0.089 0.000 1.731 9 K CB 0.036 32.594 32.500 0.095 0.000 2.462 9 K HN 0.221 nan 8.250 nan 0.000 0.657 10 N N -0.905 117.877 118.700 0.137 0.000 2.924 10 N HA -0.232 4.508 4.740 -0.000 0.000 0.246 10 N C -1.671 173.952 175.510 0.188 0.000 1.120 10 N CA 0.412 53.537 53.050 0.125 0.000 0.691 10 N CB -1.844 36.687 38.487 0.074 0.000 1.036 10 N HN 0.433 nan 8.380 nan 0.000 0.557 11 Y N 1.195 121.554 120.300 0.099 0.000 2.544 11 Y HA 0.149 4.699 4.550 -0.000 0.000 0.330 11 Y C 1.634 177.570 175.900 0.060 0.000 1.136 11 Y CA 0.815 58.988 58.100 0.123 0.000 1.417 11 Y CB 0.623 39.176 38.460 0.155 0.000 1.229 11 Y HN 0.291 nan 8.280 nan 0.000 0.532 12 Q N 2.561 122.262 119.800 -0.165 0.000 2.141 12 Q HA 0.115 4.455 4.340 -0.000 0.000 0.194 12 Q C 0.111 175.861 176.000 -0.417 0.000 0.975 12 Q CA 1.062 56.762 55.803 -0.172 0.000 0.834 12 Q CB 0.487 29.152 28.738 -0.123 0.000 0.916 12 Q HN 0.708 nan 8.270 nan 0.000 0.484 13 T N -1.403 112.706 114.554 -0.742 0.000 2.762 13 T HA 0.575 4.926 4.350 -0.000 0.000 0.301 13 T C -1.815 172.402 174.700 -0.804 0.000 1.299 13 T CA -0.395 61.263 62.100 -0.737 0.000 1.005 13 T CB 1.405 70.119 68.868 -0.256 0.000 1.377 13 T HN 0.219 nan 8.240 nan 0.000 0.504 14 A N 3.690 126.301 122.820 -0.348 0.000 2.524 14 A HA 0.542 4.862 4.320 -0.000 0.000 0.250 14 A C -1.864 175.717 177.584 -0.005 0.000 1.078 14 A CA -0.653 51.326 52.037 -0.096 0.000 0.761 14 A CB -0.565 18.441 19.000 0.011 0.000 1.012 14 A HN 0.649 nan 8.150 nan 0.000 0.500 15 P HA 0.224 nan 4.420 nan 0.000 0.274 15 P C -0.217 177.205 177.300 0.202 0.000 1.256 15 P CA -0.467 62.741 63.100 0.180 0.000 0.795 15 P CB 0.410 32.271 31.700 0.268 0.000 1.038 16 F N 1.085 121.105 119.950 0.116 0.000 2.572 16 F HA 0.134 4.661 4.527 -0.000 0.000 0.370 16 F C 0.194 176.091 175.800 0.162 0.000 1.103 16 F CA 0.220 58.293 58.000 0.122 0.000 1.286 16 F CB 0.227 39.279 39.000 0.088 0.000 1.105 16 F HN 0.117 nan 8.300 nan 0.000 0.583 17 D N 3.838 123.732 120.400 -0.844 0.000 2.425 17 D HA 0.117 4.757 4.640 -0.000 0.000 0.240 17 D C 0.715 176.373 176.300 -1.071 0.000 1.080 17 D CA -0.087 53.565 54.000 -0.581 0.000 0.836 17 D CB 1.817 42.621 40.800 0.006 0.000 1.125 17 D HN 0.621 nan 8.370 nan 0.000 0.525 18 S N 3.639 118.895 115.700 -0.739 0.000 2.500 18 S HA -0.137 4.333 4.470 -0.000 0.000 0.239 18 S C 1.384 175.828 174.600 -0.259 0.000 0.989 18 S CA 0.634 58.650 58.200 -0.306 0.000 0.951 18 S CB -0.056 63.170 63.200 0.043 0.000 0.759 18 S HN 0.506 nan 8.310 nan 0.000 0.523 19 R N -0.301 119.920 120.500 -0.464 0.000 2.276 19 R HA 0.264 4.604 4.340 -0.000 0.000 0.196 19 R C -0.445 175.343 176.300 -0.853 0.000 0.961 19 R CA 0.512 56.192 56.100 -0.699 0.000 1.024 19 R CB 0.000 29.681 30.300 -1.032 0.000 0.940 19 R HN 0.532 nan 8.270 nan 0.000 0.480 20 F N 0.639 120.539 119.950 -0.082 0.000 2.646 20 F HA 0.295 4.822 4.527 -0.000 0.000 0.336 20 F C -1.869 173.931 175.800 0.000 0.000 1.437 20 F CA -1.764 56.226 58.000 -0.017 0.000 1.142 20 F CB 1.734 40.733 39.000 -0.001 0.000 1.530 20 F HN -0.165 nan 8.300 nan 0.000 0.591 21 P HA 0.048 nan 4.420 nan 0.000 0.249 21 P C -0.456 177.014 177.300 0.283 0.000 1.229 21 P CA 0.497 63.824 63.100 0.378 0.000 0.788 21 P CB 0.419 32.351 31.700 0.387 0.000 1.072 22 N N 0.006 118.834 118.700 0.214 0.000 2.530 22 N HA 0.149 4.889 4.740 -0.000 0.000 0.283 22 N C 1.290 176.884 175.510 0.140 0.000 1.238 22 N CA -0.620 52.525 53.050 0.157 0.000 0.971 22 N CB 0.595 39.160 38.487 0.130 0.000 1.195 22 N HN -0.046 nan 8.380 nan 0.000 0.583 23 Q N -0.191 119.672 119.800 0.105 0.000 2.291 23 Q HA -0.079 4.261 4.340 -0.000 0.000 0.206 23 Q C -0.167 175.883 176.000 0.084 0.000 0.976 23 Q CA 0.910 56.764 55.803 0.085 0.000 0.875 23 Q CB -0.159 28.617 28.738 0.064 0.000 0.927 23 Q HN 0.356 nan 8.270 nan 0.000 0.450 24 N N 1.191 119.949 118.700 0.096 0.000 2.469 24 N HA -0.011 4.729 4.740 -0.000 0.000 0.239 24 N C 0.065 175.638 175.510 0.106 0.000 1.053 24 N CA 0.124 53.231 53.050 0.095 0.000 0.937 24 N CB 0.709 39.251 38.487 0.091 0.000 1.163 24 N HN -0.016 nan 8.380 nan 0.000 0.509 25 Q N 1.591 121.438 119.800 0.078 0.000 2.319 25 Q HA 0.080 4.420 4.340 -0.000 0.000 0.202 25 Q C 0.953 176.967 176.000 0.023 0.000 0.896 25 Q CA 0.171 55.997 55.803 0.038 0.000 0.942 25 Q CB 0.167 28.917 28.738 0.020 0.000 1.083 25 Q HN 0.587 nan 8.270 nan 0.000 0.510 26 T N 1.029 115.645 114.554 0.104 0.000 2.635 26 T HA -0.228 4.122 4.350 -0.000 0.000 0.267 26 T C 1.844 176.658 174.700 0.190 0.000 1.040 26 T CA 1.820 64.055 62.100 0.226 0.000 1.156 26 T CB -0.062 68.960 68.868 0.257 0.000 0.863 26 T HN 0.296 nan 8.240 nan 0.000 0.430 27 R N 1.126 121.672 120.500 0.077 0.000 2.152 27 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 27 R C 2.394 178.532 176.300 -0.270 0.000 1.117 27 R CA 1.186 57.320 56.100 0.058 0.000 0.981 27 R CB -0.265 30.127 30.300 0.152 0.000 0.870 27 R HN 0.248 nan 8.270 nan 0.000 0.451 28 N N 0.575 118.844 118.700 -0.717 0.000 2.025 28 N HA -0.214 4.526 4.740 -0.000 0.000 0.194 28 N C 1.897 177.200 175.510 -0.346 0.000 1.044 28 N CA 1.746 54.082 53.050 -1.190 0.000 0.851 28 N CB -0.868 37.179 38.487 -0.734 0.000 1.036 28 N HN 0.407 nan 8.380 nan 0.000 0.422 29 c N 1.226 119.792 118.600 -0.057 0.000 2.388 29 c HA -0.130 4.440 4.570 -0.000 0.000 0.277 29 c C 2.661 176.936 174.090 0.308 0.000 1.210 29 c CA 1.444 57.872 56.329 0.165 0.000 1.743 29 c CB -1.995 40.638 42.510 0.205 0.000 2.047 29 c HN 0.688 nan 8.230 nan 0.000 0.458 30 W N 1.281 122.688 121.300 0.178 0.000 2.321 30 W HA -0.224 4.436 4.660 -0.000 0.000 0.306 30 W C 2.328 178.849 176.519 0.002 0.000 1.217 30 W CA 2.158 59.546 57.345 0.071 0.000 1.257 30 W CB -0.824 28.662 29.460 0.043 0.000 1.145 30 W HN 0.565 nan 8.180 nan 0.000 0.509 31 Q N 1.100 120.910 119.800 0.017 0.000 2.084 31 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 31 Q C 1.890 177.817 176.000 -0.122 0.000 0.978 31 Q CA 2.213 57.967 55.803 -0.082 0.000 0.844 31 Q CB -0.936 27.867 28.738 0.110 0.000 0.898 31 Q HN 0.250 nan 8.270 nan 0.000 0.426 32 N N -0.929 117.758 118.700 -0.023 0.000 2.331 32 N HA -0.148 4.592 4.740 -0.000 0.000 0.180 32 N C 1.474 177.054 175.510 0.117 0.000 1.019 32 N CA 1.036 54.100 53.050 0.025 0.000 0.881 32 N CB -0.230 38.343 38.487 0.142 0.000 0.972 32 N HN 0.390 nan 8.380 nan 0.000 0.435 33 Y N 1.870 122.115 120.300 -0.091 0.000 2.200 33 Y HA -0.045 4.505 4.550 -0.000 0.000 0.290 33 Y C 2.276 178.045 175.900 -0.219 0.000 1.137 33 Y CA 1.084 59.019 58.100 -0.275 0.000 1.163 33 Y CB -0.200 38.075 38.460 -0.308 0.000 0.988 33 Y HN -0.082 nan 8.280 nan 0.000 0.518 34 L N -0.145 120.971 121.223 -0.179 0.000 1.994 34 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 34 L C 2.135 178.884 176.870 -0.201 0.000 1.071 34 L CA 1.544 56.213 54.840 -0.284 0.000 0.745 34 L CB -0.652 41.114 42.059 -0.489 0.000 0.892 34 L HN 0.207 nan 8.230 nan 0.000 0.431 35 D N -0.216 120.035 120.400 -0.248 0.000 2.116 35 D HA -0.251 4.389 4.640 -0.000 0.000 0.193 35 D C 1.846 178.083 176.300 -0.106 0.000 0.998 35 D CA 1.367 55.150 54.000 -0.361 0.000 0.836 35 D CB -0.303 39.935 40.800 -0.937 0.000 0.951 35 D HN 0.209 nan 8.370 nan 0.000 0.449 36 F N 1.284 121.191 119.950 -0.072 0.000 2.046 36 F HA -0.212 4.315 4.527 -0.000 0.000 0.297 36 F C 2.297 178.019 175.800 -0.130 0.000 1.123 36 F CA 1.808 59.848 58.000 0.067 0.000 1.199 36 F CB -0.763 38.266 39.000 0.047 0.000 0.972 36 F HN 0.039 nan 8.300 nan 0.000 0.474 37 H N -0.615 118.195 119.070 -0.434 0.000 2.489 37 H HA 0.011 4.567 4.556 -0.000 0.000 0.293 37 H C 2.282 177.376 175.328 -0.389 0.000 1.066 37 H CA 1.386 57.096 56.048 -0.564 0.000 1.305 37 H CB -0.117 29.348 29.762 -0.495 0.000 1.386 37 H HN 0.239 nan 8.280 nan 0.000 0.551 38 R N -0.745 119.652 120.500 -0.172 0.000 2.075 38 R HA -0.079 4.261 4.340 -0.000 0.000 0.226 38 R C 2.513 178.740 176.300 -0.121 0.000 1.114 38 R CA 1.161 57.188 56.100 -0.121 0.000 0.972 38 R CB -0.537 29.709 30.300 -0.090 0.000 0.869 38 R HN 0.371 nan 8.270 nan 0.000 0.437 39 c N 0.959 119.492 118.600 -0.111 0.000 2.432 39 c HA -0.094 4.476 4.570 -0.000 0.000 0.277 39 c C 2.501 176.473 174.090 -0.198 0.000 1.249 39 c CA 1.074 57.358 56.329 -0.074 0.000 1.725 39 c CB -0.691 41.857 42.510 0.064 0.000 2.028 39 c HN 0.546 nan 8.230 nan 0.000 0.477 40 E N 0.378 120.322 120.200 -0.428 0.000 2.085 40 E HA -0.295 4.055 4.350 -0.000 0.000 0.194 40 E C 2.267 178.718 176.600 -0.249 0.000 0.994 40 E CA 1.545 57.671 56.400 -0.457 0.000 0.801 40 E CB -0.274 28.921 29.700 -0.843 0.000 0.743 40 E HN 0.702 nan 8.360 nan 0.000 0.453 41 K N -0.191 120.085 120.400 -0.207 0.000 2.097 41 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 41 K C 1.991 178.539 176.600 -0.087 0.000 1.050 41 K CA 0.985 57.199 56.287 -0.121 0.000 0.938 41 K CB -0.109 32.331 32.500 -0.099 0.000 0.718 41 K HN 0.159 nan 8.250 nan 0.000 0.442 42 A N 1.056 123.825 122.820 -0.084 0.000 1.877 42 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 42 A C 2.037 179.591 177.584 -0.050 0.000 1.186 42 A CA 1.387 53.391 52.037 -0.054 0.000 0.620 42 A CB -0.366 18.610 19.000 -0.040 0.000 0.822 42 A HN 0.217 nan 8.150 nan 0.000 0.443 43 M N -0.417 119.145 119.600 -0.064 0.000 2.091 43 M HA -0.098 4.382 4.480 -0.000 0.000 0.259 43 M C 2.237 178.508 176.300 -0.047 0.000 1.076 43 M CA 2.230 57.498 55.300 -0.053 0.000 1.111 43 M CB -2.249 30.314 32.600 -0.063 0.000 1.291 43 M HN 0.382 nan 8.290 nan 0.000 0.417 44 T N 1.347 115.866 114.554 -0.059 0.000 2.760 44 T HA -0.150 4.200 4.350 -0.000 0.000 0.269 44 T C 1.819 176.497 174.700 -0.035 0.000 1.047 44 T CA 1.707 63.779 62.100 -0.046 0.000 1.139 44 T CB -0.395 68.441 68.868 -0.053 0.000 0.855 44 T HN 0.493 nan 8.240 nan 0.000 0.471 45 A N 1.727 124.525 122.820 -0.038 0.000 1.826 45 A HA -0.022 4.298 4.320 -0.000 0.000 0.214 45 A C 2.091 179.662 177.584 -0.022 0.000 1.212 45 A CA 0.951 52.971 52.037 -0.029 0.000 0.605 45 A CB -0.234 18.748 19.000 -0.030 0.000 0.861 45 A HN 0.212 nan 8.150 nan 0.000 0.447 46 K N -0.079 120.308 120.400 -0.022 0.000 2.589 46 K HA 0.118 4.438 4.320 -0.000 0.000 0.192 46 K C 0.584 177.174 176.600 -0.016 0.000 1.029 46 K CA 0.696 56.973 56.287 -0.017 0.000 1.031 46 K CB -0.913 31.578 32.500 -0.016 0.000 0.821 46 K HN 0.930 nan 8.250 nan 0.000 0.502 47 G N 0.718 109.507 108.800 -0.018 0.000 2.788 47 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.249 47 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.249 47 G C 0.089 174.979 174.900 -0.017 0.000 1.008 47 G CA -0.031 45.060 45.100 -0.016 0.000 1.220 47 G HN 0.550 nan 8.290 nan 0.000 0.506 48 G N 0.006 108.794 108.800 -0.020 0.000 2.619 48 G HA2 0.668 4.628 3.960 -0.000 0.000 0.305 48 G HA3 0.668 4.628 3.960 -0.000 0.000 0.305 48 G C -1.769 173.118 174.900 -0.022 0.000 1.330 48 G CA 0.039 45.127 45.100 -0.020 0.000 0.789 48 G HN 0.565 nan 8.290 nan 0.000 0.487 49 D N -0.506 119.882 120.400 -0.021 0.000 2.303 49 D HA 0.425 5.065 4.640 -0.000 0.000 0.236 49 D C 1.412 177.699 176.300 -0.022 0.000 1.068 49 D CA -0.506 53.482 54.000 -0.019 0.000 0.830 49 D CB 1.933 42.724 40.800 -0.014 0.000 1.109 49 D HN 0.085 nan 8.370 nan 0.000 0.496 50 V N 2.926 122.827 119.914 -0.021 0.000 3.186 50 V HA -0.186 3.934 4.120 -0.000 0.000 0.270 50 V C 2.218 178.323 176.094 0.018 0.000 1.149 50 V CA 1.783 64.072 62.300 -0.018 0.000 1.160 50 V CB -1.008 30.807 31.823 -0.014 0.000 0.758 50 V HN 0.685 nan 8.190 nan 0.000 0.516 51 S N 0.902 116.607 115.700 0.008 0.000 2.474 51 S HA -0.132 4.338 4.470 -0.000 0.000 0.235 51 S C 1.960 176.562 174.600 0.003 0.000 0.997 51 S CA 1.283 59.489 58.200 0.009 0.000 0.949 51 S CB -0.513 62.685 63.200 -0.003 0.000 0.766 51 S HN 0.640 nan 8.310 nan 0.000 0.517 52 V N -0.185 119.723 119.914 -0.009 0.000 2.515 52 V HA -0.062 4.058 4.120 -0.000 0.000 0.250 52 V C 2.216 178.287 176.094 -0.039 0.000 1.058 52 V CA 1.231 63.513 62.300 -0.029 0.000 1.064 52 V CB -1.870 29.933 31.823 -0.033 0.000 0.675 52 V HN 0.657 nan 8.190 nan 0.000 0.461 53 c N 0.642 119.248 118.600 0.011 0.000 2.539 53 c HA 0.154 4.724 4.570 -0.000 0.000 0.271 53 c C 2.404 176.605 174.090 0.185 0.000 1.412 53 c CA 0.589 56.974 56.329 0.093 0.000 1.729 53 c CB -1.447 41.118 42.510 0.091 0.000 1.739 53 c HN 0.705 nan 8.230 nan 0.000 0.570 54 E N 0.974 121.218 120.200 0.073 0.000 2.118 54 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 54 E C 1.913 178.502 176.600 -0.018 0.000 0.992 54 E CA 1.249 57.658 56.400 0.014 0.000 0.804 54 E CB -0.334 29.362 29.700 -0.007 0.000 0.741 54 E HN 0.788 nan 8.360 nan 0.000 0.458 55 W N 0.184 121.352 121.300 -0.220 0.000 2.329 55 W HA -0.306 4.354 4.660 -0.000 0.000 0.324 55 W C 1.629 178.090 176.519 -0.096 0.000 1.222 55 W CA 1.798 59.011 57.345 -0.220 0.000 1.270 55 W CB -0.800 28.489 29.460 -0.286 0.000 1.167 55 W HN 0.175 nan 8.180 nan 0.000 0.467 56 Y N 0.164 120.491 120.300 0.045 0.000 2.193 56 Y HA -0.330 4.220 4.550 -0.000 0.000 0.285 56 Y C 2.870 178.668 175.900 -0.170 0.000 1.166 56 Y CA 1.609 59.695 58.100 -0.023 0.000 1.181 56 Y CB -0.824 37.779 38.460 0.239 0.000 0.976 56 Y HN 0.021 nan 8.280 nan 0.000 0.520 57 R N 0.510 120.898 120.500 -0.187 0.000 2.081 57 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 57 R C 2.316 178.078 176.300 -0.897 0.000 1.131 57 R CA 1.087 56.679 56.100 -0.847 0.000 0.960 57 R CB 0.003 29.709 30.300 -0.989 0.000 0.856 57 R HN 0.135 nan 8.270 nan 0.000 0.436 58 R N 0.198 120.273 120.500 -0.709 0.000 2.073 58 R HA -0.080 4.260 4.340 -0.000 0.000 0.234 58 R C 2.296 178.167 176.300 -0.715 0.000 1.134 58 R CA 1.121 56.704 56.100 -0.863 0.000 0.952 58 R CB -1.107 28.430 30.300 -1.273 0.000 0.850 58 R HN 0.162 nan 8.270 nan 0.000 0.433 59 V N 1.285 120.817 119.914 -0.638 0.000 2.220 59 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 59 V C 2.317 178.339 176.094 -0.121 0.000 1.049 59 V CA 2.166 64.279 62.300 -0.313 0.000 1.003 59 V CB -0.918 30.681 31.823 -0.374 0.000 0.634 59 V HN 0.361 nan 8.190 nan 0.000 0.444 60 Y N 0.882 121.120 120.300 -0.103 0.000 2.333 60 Y HA -0.122 4.428 4.550 -0.000 0.000 0.290 60 Y C 2.230 178.132 175.900 0.004 0.000 1.144 60 Y CA 1.270 59.379 58.100 0.015 0.000 1.228 60 Y CB -0.717 37.814 38.460 0.119 0.000 0.985 60 Y HN 0.041 nan 8.280 nan 0.000 0.542 61 K N 0.473 120.548 120.400 -0.541 0.000 2.103 61 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 61 K C 2.214 178.739 176.600 -0.125 0.000 1.052 61 K CA 1.179 57.232 56.287 -0.390 0.000 0.945 61 K CB -0.242 31.907 32.500 -0.586 0.000 0.722 61 K HN 0.430 nan 8.250 nan 0.000 0.443 62 S N 1.301 116.942 115.700 -0.099 0.000 2.371 62 S HA -0.013 4.457 4.470 -0.000 0.000 0.224 62 S C 2.033 176.626 174.600 -0.012 0.000 1.029 62 S CA 0.845 59.039 58.200 -0.010 0.000 0.978 62 S CB -0.034 63.219 63.200 0.089 0.000 0.833 62 S HN 0.172 nan 8.310 nan 0.000 0.466 63 L N 0.667 121.894 121.223 0.007 0.000 2.071 63 L HA 0.079 4.419 4.340 -0.000 0.000 0.201 63 L C 0.895 177.726 176.870 -0.065 0.000 1.076 63 L CA 0.107 54.939 54.840 -0.013 0.000 0.755 63 L CB -0.681 41.386 42.059 0.014 0.000 0.915 63 L HN 0.238 nan 8.230 nan 0.000 0.445 64 c N 1.511 120.125 118.600 0.023 0.000 2.634 64 c HA 0.188 4.758 4.570 -0.000 0.000 0.418 64 c C -1.741 172.216 174.090 -0.220 0.000 1.373 64 c CA -1.265 55.012 56.329 -0.086 0.000 1.756 64 c CB -0.696 41.935 42.510 0.202 0.000 2.589 64 c HN 0.133 nan 8.230 nan 0.000 0.602 65 P HA 0.192 nan 4.420 nan 0.000 0.271 65 P C 0.868 178.033 177.300 -0.225 0.000 1.218 65 P CA -0.094 62.739 63.100 -0.445 0.000 0.780 65 P CB 0.432 31.669 31.700 -0.772 0.000 0.901 66 I N 1.108 121.614 120.570 -0.106 0.000 2.113 66 I HA -0.358 3.812 4.170 -0.000 0.000 0.242 66 I C 2.253 178.374 176.117 0.006 0.000 1.064 66 I CA 2.469 63.758 61.300 -0.017 0.000 1.320 66 I CB -0.703 37.292 38.000 -0.009 0.000 1.028 66 I HN 0.428 nan 8.210 nan 0.000 0.406 67 S N -0.186 115.517 115.700 0.006 0.000 2.400 67 S HA -0.209 4.261 4.470 -0.000 0.000 0.232 67 S C 1.653 176.288 174.600 0.059 0.000 1.025 67 S CA 0.878 59.108 58.200 0.050 0.000 0.993 67 S CB -0.743 62.505 63.200 0.079 0.000 0.808 67 S HN 0.462 nan 8.310 nan 0.000 0.478 68 W N 1.731 122.824 121.300 -0.345 0.000 2.407 68 W HA 0.164 4.824 4.660 -0.000 0.000 0.305 68 W C 2.624 178.675 176.519 -0.780 0.000 1.196 68 W CA -0.208 56.696 57.345 -0.735 0.000 1.311 68 W CB -1.326 27.561 29.460 -0.955 0.000 1.135 68 W HN 0.149 nan 8.180 nan 0.000 0.514 69 V N 0.019 119.865 119.914 -0.113 0.000 2.295 69 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 69 V C 2.467 178.679 176.094 0.197 0.000 1.049 69 V CA 2.228 64.620 62.300 0.153 0.000 1.024 69 V CB -1.560 30.462 31.823 0.332 0.000 0.648 69 V HN 0.253 nan 8.190 nan 0.000 0.447 70 S N -0.209 115.560 115.700 0.115 0.000 2.359 70 S HA -0.280 4.190 4.470 -0.000 0.000 0.223 70 S C 2.104 176.765 174.600 0.101 0.000 1.039 70 S CA 2.643 60.909 58.200 0.110 0.000 1.042 70 S CB -0.539 62.701 63.200 0.066 0.000 0.915 70 S HN 0.674 nan 8.310 nan 0.000 0.439 71 T N 0.872 115.441 114.554 0.025 0.000 2.708 71 T HA -0.089 4.261 4.350 -0.000 0.000 0.266 71 T C 1.353 176.156 174.700 0.171 0.000 1.037 71 T CA 1.380 63.491 62.100 0.019 0.000 1.146 71 T CB -0.407 68.392 68.868 -0.115 0.000 0.865 71 T HN 0.541 nan 8.240 nan 0.000 0.435 72 W N 1.936 123.303 121.300 0.112 0.000 2.363 72 W HA -0.001 4.659 4.660 -0.000 0.000 0.296 72 W C 1.987 178.600 176.519 0.156 0.000 1.212 72 W CA 0.197 57.656 57.345 0.190 0.000 1.260 72 W CB -1.056 28.386 29.460 -0.031 0.000 1.131 72 W HN 0.320 nan 8.180 nan 0.000 0.530 73 D N 0.254 120.875 120.400 0.368 0.000 2.084 73 D HA -0.163 4.477 4.640 -0.000 0.000 0.194 73 D C 1.511 177.902 176.300 0.152 0.000 0.990 73 D CA 1.713 55.844 54.000 0.218 0.000 0.826 73 D CB -0.667 40.265 40.800 0.220 0.000 0.971 73 D HN 0.027 nan 8.370 nan 0.000 0.453 74 D N 0.247 120.740 120.400 0.155 0.000 2.190 74 D HA -0.144 4.496 4.640 -0.000 0.000 0.200 74 D C 2.070 178.448 176.300 0.130 0.000 0.992 74 D CA 0.813 54.884 54.000 0.119 0.000 0.854 74 D CB -0.155 40.705 40.800 0.100 0.000 0.936 74 D HN 0.187 nan 8.370 nan 0.000 0.462 75 R N -0.183 120.435 120.500 0.198 0.000 2.153 75 R HA 0.153 4.493 4.340 -0.000 0.000 0.218 75 R C 2.287 178.715 176.300 0.214 0.000 1.072 75 R CA 0.389 56.627 56.100 0.230 0.000 0.990 75 R CB 0.141 30.642 30.300 0.336 0.000 0.889 75 R HN 0.106 nan 8.270 nan 0.000 0.452 76 R N 0.075 120.655 120.500 0.134 0.000 2.090 76 R HA 0.002 4.342 4.340 -0.000 0.000 0.228 76 R C 2.212 178.525 176.300 0.021 0.000 1.110 76 R CA 1.198 57.295 56.100 -0.006 0.000 0.973 76 R CB -0.158 29.986 30.300 -0.260 0.000 0.869 76 R HN 0.160 nan 8.270 nan 0.000 0.440 77 A N 0.999 123.842 122.820 0.039 0.000 1.877 77 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 77 A C 1.921 179.533 177.584 0.048 0.000 1.186 77 A CA 1.286 53.346 52.037 0.040 0.000 0.620 77 A CB -0.354 18.676 19.000 0.049 0.000 0.822 77 A HN 0.320 nan 8.150 nan 0.000 0.443 78 E N -1.228 119.011 120.200 0.066 0.000 2.418 78 E HA 0.102 4.452 4.350 -0.000 0.000 0.197 78 E C 1.164 177.801 176.600 0.063 0.000 1.026 78 E CA 0.553 56.990 56.400 0.062 0.000 0.862 78 E CB -0.230 29.513 29.700 0.072 0.000 0.799 78 E HN 0.741 nan 8.360 nan 0.000 0.518 79 G N 0.898 109.743 108.800 0.075 0.000 2.143 79 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.249 79 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.249 79 G C 0.783 175.738 174.900 0.091 0.000 0.981 79 G CA 0.851 45.995 45.100 0.073 0.000 0.665 79 G HN 0.416 nan 8.290 nan 0.000 0.528 80 T N -2.435 112.189 114.554 0.116 0.000 3.214 80 T HA 0.538 4.888 4.350 -0.000 0.000 0.264 80 T C 0.413 175.201 174.700 0.147 0.000 1.012 80 T CA -0.398 61.764 62.100 0.104 0.000 0.901 80 T CB 0.070 68.985 68.868 0.077 0.000 1.070 80 T HN 0.561 nan 8.240 nan 0.000 0.561 81 F N 4.805 124.773 119.950 0.030 0.000 2.471 81 F HA 0.339 4.866 4.527 -0.000 0.000 0.365 81 F C -0.799 175.017 175.800 0.026 0.000 1.095 81 F CA -2.545 55.474 58.000 0.031 0.000 1.174 81 F CB 1.272 40.273 39.000 0.001 0.000 1.105 81 F HN -0.022 nan 8.300 nan 0.000 0.535 82 P HA -0.015 nan 4.420 nan 0.000 0.217 82 P C 0.602 177.749 177.300 -0.255 0.000 1.150 82 P CA 0.670 63.598 63.100 -0.286 0.000 0.832 82 P CB -0.128 31.390 31.700 -0.304 0.000 0.787 83 G N 0.801 109.281 108.800 -0.532 0.000 2.527 83 G HA2 0.144 4.104 3.960 -0.000 0.000 0.248 83 G HA3 0.144 4.104 3.960 -0.000 0.000 0.248 83 G C -0.537 174.435 174.900 0.119 0.000 1.231 83 G CA -0.441 44.591 45.100 -0.114 0.000 0.838 83 G HN 0.182 nan 8.290 nan 0.000 0.570 84 K N 1.455 121.910 120.400 0.093 0.000 2.262 84 K HA 0.473 4.793 4.320 -0.000 0.000 0.282 84 K C -0.246 176.387 176.600 0.055 0.000 1.066 84 K CA -0.356 55.977 56.287 0.077 0.000 0.901 84 K CB 0.294 32.819 32.500 0.042 0.000 1.089 84 K HN 0.385 nan 8.250 nan 0.000 0.476 85 I N 0.000 120.602 120.570 0.054 0.000 2.984 85 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 85 I CA 0.000 61.290 61.300 -0.016 0.000 1.566 85 I CB 0.000 37.955 38.000 -0.076 0.000 1.214 85 I HN 0.000 nan 8.210 nan 0.000 0.494