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_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 0.000 176.606 176.600 0.010 0.000 0.988 7 K CA 0.000 56.296 56.287 0.015 0.000 0.838 7 K CB 0.000 32.506 32.500 0.009 0.000 1.064 8 I N 1.014 121.586 120.570 0.003 0.000 5.588 8 I HA -0.347 3.823 4.170 0.000 0.000 0.194 8 I C 0.453 176.574 176.117 0.006 0.000 1.813 8 I CA 1.561 62.852 61.300 -0.016 0.000 1.983 8 I CB -0.709 37.260 38.000 -0.052 0.000 3.358 8 I HN 0.684 nan 8.210 nan 0.000 0.182 9 K N 0.424 120.855 120.400 0.052 0.000 3.736 9 K HA 0.501 4.821 4.320 0.000 0.000 0.223 9 K C 0.990 177.672 176.600 0.137 0.000 1.121 9 K CA 0.692 57.054 56.287 0.125 0.000 1.731 9 K CB 0.026 32.599 32.500 0.122 0.000 2.462 9 K HN 0.218 nan 8.250 nan 0.000 0.657 10 N N -1.038 117.751 118.700 0.148 0.000 2.862 10 N HA -0.233 4.507 4.740 0.000 0.000 0.246 10 N C -1.711 173.910 175.510 0.184 0.000 1.111 10 N CA 0.438 53.567 53.050 0.131 0.000 0.688 10 N CB -1.709 36.825 38.487 0.079 0.000 1.018 10 N HN 0.425 nan 8.380 nan 0.000 0.556 11 Y N 0.962 121.313 120.300 0.084 0.000 2.526 11 Y HA 0.126 4.676 4.550 0.000 0.000 0.330 11 Y C 1.572 177.496 175.900 0.041 0.000 1.156 11 Y CA 0.750 58.906 58.100 0.093 0.000 1.419 11 Y CB 0.627 39.147 38.460 0.101 0.000 1.250 11 Y HN 0.265 nan 8.280 nan 0.000 0.540 12 Q N 2.638 122.290 119.800 -0.246 0.000 2.252 12 Q HA 0.093 4.433 4.340 0.000 0.000 0.195 12 Q C 0.090 175.803 176.000 -0.479 0.000 0.974 12 Q CA 1.094 56.760 55.803 -0.228 0.000 0.846 12 Q CB 0.519 29.158 28.738 -0.165 0.000 0.943 12 Q HN 0.700 nan 8.270 nan 0.000 0.516 13 T N -1.334 112.725 114.554 -0.826 0.000 2.792 13 T HA 0.555 4.905 4.350 0.000 0.000 0.303 13 T C -1.796 172.433 174.700 -0.784 0.000 1.310 13 T CA -0.351 61.308 62.100 -0.735 0.000 1.007 13 T CB 1.498 70.218 68.868 -0.245 0.000 1.335 13 T HN 0.224 nan 8.240 nan 0.000 0.504 14 A N 3.930 126.591 122.820 -0.265 0.000 2.522 14 A HA 0.520 4.840 4.320 0.000 0.000 0.256 14 A C -1.830 175.765 177.584 0.019 0.000 1.086 14 A CA -0.595 51.425 52.037 -0.028 0.000 0.763 14 A CB -0.614 18.416 19.000 0.049 0.000 1.024 14 A HN 0.651 nan 8.150 nan 0.000 0.502 15 P HA 0.232 nan 4.420 nan 0.000 0.277 15 P C -0.226 177.223 177.300 0.248 0.000 1.271 15 P CA -0.511 62.703 63.100 0.190 0.000 0.795 15 P CB 0.394 32.250 31.700 0.260 0.000 1.101 16 F N 1.183 121.201 119.950 0.114 0.000 2.578 16 F HA 0.140 4.667 4.527 0.000 0.000 0.376 16 F C 0.172 176.070 175.800 0.165 0.000 1.085 16 F CA 0.231 58.305 58.000 0.124 0.000 1.260 16 F CB 0.033 39.085 39.000 0.087 0.000 1.095 16 F HN 0.107 nan 8.300 nan 0.000 0.573 17 D N 3.676 123.900 120.400 -0.293 0.000 2.408 17 D HA 0.135 4.775 4.640 0.000 0.000 0.243 17 D C 0.738 176.737 176.300 -0.501 0.000 1.075 17 D CA -0.084 53.843 54.000 -0.121 0.000 0.832 17 D CB 1.771 42.690 40.800 0.198 0.000 1.162 17 D HN 0.563 nan 8.370 nan 0.000 0.515 18 S N 3.770 119.338 115.700 -0.221 0.000 2.500 18 S HA -0.142 4.328 4.470 0.000 0.000 0.239 18 S C 1.398 175.858 174.600 -0.233 0.000 0.989 18 S CA 0.665 58.794 58.200 -0.118 0.000 0.951 18 S CB -0.091 63.184 63.200 0.125 0.000 0.759 18 S HN 0.523 nan 8.310 nan 0.000 0.523 19 R N -0.391 119.868 120.500 -0.402 0.000 2.240 19 R HA 0.235 4.575 4.340 0.000 0.000 0.203 19 R C -0.450 175.208 176.300 -1.070 0.000 1.011 19 R CA 0.589 56.245 56.100 -0.740 0.000 1.007 19 R CB -0.006 29.695 30.300 -0.998 0.000 0.911 19 R HN 0.535 nan 8.270 nan 0.000 0.468 20 F N 0.580 120.462 119.950 -0.114 0.000 2.710 20 F HA 0.298 4.825 4.527 0.000 0.000 0.345 20 F C -1.859 173.825 175.800 -0.194 0.000 1.362 20 F CA -1.886 56.059 58.000 -0.090 0.000 1.175 20 F CB 1.684 40.665 39.000 -0.032 0.000 1.561 20 F HN -0.167 nan 8.300 nan 0.000 0.593 21 P HA 0.042 nan 4.420 nan 0.000 0.249 21 P C -0.250 177.116 177.300 0.111 0.000 1.229 21 P CA 0.593 63.674 63.100 -0.032 0.000 0.788 21 P CB 0.552 32.302 31.700 0.084 0.000 1.072 22 N N -0.072 118.688 118.700 0.101 0.000 2.604 22 N HA 0.147 4.887 4.740 0.000 0.000 0.297 22 N C 1.387 176.959 175.510 0.103 0.000 1.266 22 N CA -0.531 52.582 53.050 0.106 0.000 0.961 22 N CB 0.552 39.095 38.487 0.093 0.000 1.166 22 N HN -0.047 nan 8.380 nan 0.000 0.601 23 Q N -0.134 119.719 119.800 0.089 0.000 2.291 23 Q HA -0.072 4.268 4.340 0.000 0.000 0.206 23 Q C -0.166 175.881 176.000 0.079 0.000 0.976 23 Q CA 0.897 56.747 55.803 0.078 0.000 0.875 23 Q CB -0.114 28.662 28.738 0.064 0.000 0.927 23 Q HN 0.322 nan 8.270 nan 0.000 0.450 24 N N 1.229 119.983 118.700 0.090 0.000 2.469 24 N HA -0.002 4.738 4.740 0.000 0.000 0.239 24 N C 0.012 175.590 175.510 0.115 0.000 1.053 24 N CA 0.116 53.224 53.050 0.098 0.000 0.937 24 N CB 0.764 39.306 38.487 0.093 0.000 1.163 24 N HN 0.029 nan 8.380 nan 0.000 0.509 25 Q N 1.583 121.441 119.800 0.098 0.000 2.280 25 Q HA 0.084 4.424 4.340 0.000 0.000 0.201 25 Q C 1.010 177.059 176.000 0.081 0.000 0.890 25 Q CA 0.116 55.960 55.803 0.070 0.000 0.947 25 Q CB 0.146 28.909 28.738 0.042 0.000 1.081 25 Q HN 0.559 nan 8.270 nan 0.000 0.502 26 T N 1.218 115.869 114.554 0.161 0.000 2.624 26 T HA -0.241 4.109 4.350 0.000 0.000 0.268 26 T C 1.865 176.697 174.700 0.219 0.000 1.041 26 T CA 1.931 64.202 62.100 0.286 0.000 1.159 26 T CB -0.061 68.944 68.868 0.228 0.000 0.863 26 T HN 0.224 nan 8.240 nan 0.000 0.434 27 R N 1.483 122.041 120.500 0.097 0.000 2.120 27 R HA -0.050 4.290 4.340 0.000 0.000 0.234 27 R C 2.319 178.477 176.300 -0.236 0.000 1.123 27 R CA 1.279 57.420 56.100 0.069 0.000 0.975 27 R CB -0.545 29.860 30.300 0.175 0.000 0.866 27 R HN 0.279 nan 8.270 nan 0.000 0.446 28 N N 0.209 118.532 118.700 -0.628 0.000 2.025 28 N HA -0.206 4.534 4.740 0.000 0.000 0.194 28 N C 1.877 177.227 175.510 -0.267 0.000 1.044 28 N CA 1.757 54.191 53.050 -1.026 0.000 0.851 28 N CB -0.867 37.263 38.487 -0.595 0.000 1.036 28 N HN 0.432 nan 8.380 nan 0.000 0.422 29 c N 1.003 119.617 118.600 0.024 0.000 2.413 29 c HA -0.099 4.471 4.570 0.000 0.000 0.277 29 c C 2.650 176.972 174.090 0.387 0.000 1.228 29 c CA 1.193 57.674 56.329 0.253 0.000 1.731 29 c CB -1.945 40.762 42.510 0.328 0.000 2.042 29 c HN 0.670 nan 8.230 nan 0.000 0.468 30 W N 1.198 122.607 121.300 0.181 0.000 2.318 30 W HA -0.252 4.408 4.660 0.000 0.000 0.313 30 W C 2.388 178.899 176.519 -0.012 0.000 1.221 30 W CA 2.096 59.447 57.345 0.010 0.000 1.266 30 W CB -0.773 28.659 29.460 -0.047 0.000 1.150 30 W HN 0.498 nan 8.180 nan 0.000 0.496 31 Q N 1.015 120.846 119.800 0.052 0.000 2.061 31 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 31 Q C 1.919 177.879 176.000 -0.068 0.000 0.984 31 Q CA 2.279 58.041 55.803 -0.069 0.000 0.846 31 Q CB -0.999 27.788 28.738 0.082 0.000 0.902 31 Q HN 0.299 nan 8.270 nan 0.000 0.421 32 N N -1.060 117.676 118.700 0.060 0.000 2.270 32 N HA -0.154 4.586 4.740 0.000 0.000 0.181 32 N C 1.521 177.070 175.510 0.065 0.000 1.016 32 N CA 1.042 54.181 53.050 0.150 0.000 0.870 32 N CB -0.214 38.431 38.487 0.263 0.000 0.979 32 N HN 0.363 nan 8.380 nan 0.000 0.431 33 Y N 1.999 122.215 120.300 -0.141 0.000 2.200 33 Y HA -0.085 4.465 4.550 0.000 0.000 0.290 33 Y C 2.294 177.976 175.900 -0.364 0.000 1.137 33 Y CA 1.177 59.022 58.100 -0.426 0.000 1.163 33 Y CB -0.260 38.042 38.460 -0.263 0.000 0.988 33 Y HN -0.069 nan 8.280 nan 0.000 0.518 34 L N -0.181 120.871 121.223 -0.284 0.000 1.994 34 L HA -0.253 4.087 4.340 0.000 0.000 0.208 34 L C 2.158 178.834 176.870 -0.324 0.000 1.071 34 L CA 1.647 56.252 54.840 -0.390 0.000 0.745 34 L CB -0.670 41.052 42.059 -0.562 0.000 0.892 34 L HN 0.190 nan 8.230 nan 0.000 0.431 35 D N -0.319 119.871 120.400 -0.349 0.000 2.116 35 D HA -0.251 4.389 4.640 0.000 0.000 0.193 35 D C 1.839 177.803 176.300 -0.560 0.000 0.998 35 D CA 1.326 54.991 54.000 -0.559 0.000 0.836 35 D CB -0.307 39.961 40.800 -0.887 0.000 0.951 35 D HN 0.197 nan 8.370 nan 0.000 0.449 36 F N 1.251 120.939 119.950 -0.437 0.000 2.069 36 F HA -0.209 4.318 4.527 0.000 0.000 0.298 36 F C 2.209 177.799 175.800 -0.350 0.000 1.113 36 F CA 1.750 59.593 58.000 -0.263 0.000 1.214 36 F CB -0.677 38.170 39.000 -0.255 0.000 0.978 36 F HN 0.043 nan 8.300 nan 0.000 0.474 37 H N -0.539 118.143 119.070 -0.647 0.000 2.521 37 H HA 0.061 4.617 4.556 0.000 0.000 0.286 37 H C 2.235 177.277 175.328 -0.477 0.000 1.034 37 H CA 1.207 56.860 56.048 -0.658 0.000 1.278 37 H CB -0.206 29.208 29.762 -0.579 0.000 1.386 37 H HN 0.258 nan 8.280 nan 0.000 0.567 38 R N -0.772 119.546 120.500 -0.305 0.000 2.075 38 R HA -0.053 4.287 4.340 0.000 0.000 0.226 38 R C 2.434 178.591 176.300 -0.238 0.000 1.114 38 R CA 1.135 57.094 56.100 -0.236 0.000 0.972 38 R CB -0.554 29.614 30.300 -0.219 0.000 0.869 38 R HN 0.358 nan 8.270 nan 0.000 0.437 39 c N 1.130 119.559 118.600 -0.285 0.000 2.446 39 c HA -0.084 4.486 4.570 0.000 0.000 0.277 39 c C 2.517 176.451 174.090 -0.260 0.000 1.275 39 c CA 0.973 57.181 56.329 -0.202 0.000 1.727 39 c CB -0.650 41.802 42.510 -0.096 0.000 2.010 39 c HN 0.533 nan 8.230 nan 0.000 0.486 40 E N 0.582 120.495 120.200 -0.479 0.000 2.058 40 E HA -0.319 4.031 4.350 0.000 0.000 0.194 40 E C 2.221 178.651 176.600 -0.284 0.000 0.997 40 E CA 1.819 57.923 56.400 -0.493 0.000 0.801 40 E CB -0.272 28.913 29.700 -0.859 0.000 0.746 40 E HN 0.746 nan 8.360 nan 0.000 0.450 41 K N 0.032 120.282 120.400 -0.250 0.000 2.148 41 K HA -0.108 4.212 4.320 0.000 0.000 0.204 41 K C 1.943 178.473 176.600 -0.117 0.000 1.050 41 K CA 1.146 57.339 56.287 -0.157 0.000 0.942 41 K CB -0.155 32.264 32.500 -0.134 0.000 0.724 41 K HN 0.159 nan 8.250 nan 0.000 0.446 42 A N 1.227 123.976 122.820 -0.119 0.000 1.877 42 A HA -0.150 4.170 4.320 0.000 0.000 0.216 42 A C 2.110 179.654 177.584 -0.067 0.000 1.186 42 A CA 1.613 53.601 52.037 -0.082 0.000 0.620 42 A CB -0.423 18.532 19.000 -0.075 0.000 0.822 42 A HN 0.281 nan 8.150 nan 0.000 0.443 43 M N -0.376 119.177 119.600 -0.077 0.000 2.066 43 M HA -0.097 4.383 4.480 0.000 0.000 0.259 43 M C 2.230 178.498 176.300 -0.054 0.000 1.074 43 M CA 2.212 57.477 55.300 -0.058 0.000 1.114 43 M CB -2.321 30.243 32.600 -0.059 0.000 1.306 43 M HN 0.396 nan 8.290 nan 0.000 0.411 44 T N 1.472 115.984 114.554 -0.069 0.000 2.721 44 T HA -0.144 4.206 4.350 0.000 0.000 0.268 44 T C 1.888 176.561 174.700 -0.045 0.000 1.038 44 T CA 1.774 63.840 62.100 -0.057 0.000 1.145 44 T CB -0.427 68.399 68.868 -0.070 0.000 0.858 44 T HN 0.498 nan 8.240 nan 0.000 0.459 45 A N 1.893 124.683 122.820 -0.049 0.000 1.826 45 A HA -0.031 4.289 4.320 0.000 0.000 0.214 45 A C 2.105 179.672 177.584 -0.029 0.000 1.212 45 A CA 0.964 52.978 52.037 -0.038 0.000 0.605 45 A CB -0.257 18.718 19.000 -0.042 0.000 0.861 45 A HN 0.288 nan 8.150 nan 0.000 0.447 46 K N -0.217 120.166 120.400 -0.029 0.000 2.589 46 K HA 0.121 4.441 4.320 0.000 0.000 0.192 46 K C 0.522 177.111 176.600 -0.018 0.000 1.029 46 K CA 0.677 56.951 56.287 -0.022 0.000 1.031 46 K CB -0.660 31.828 32.500 -0.020 0.000 0.821 46 K HN 0.877 nan 8.250 nan 0.000 0.502 47 G N 0.957 109.745 108.800 -0.020 0.000 2.738 47 G HA2 -0.110 3.850 3.960 0.000 0.000 0.262 47 G HA3 -0.110 3.850 3.960 0.000 0.000 0.262 47 G C 0.024 174.915 174.900 -0.015 0.000 1.032 47 G CA -0.095 44.995 45.100 -0.016 0.000 1.278 47 G HN 0.541 nan 8.290 nan 0.000 0.537 48 G N -0.068 108.722 108.800 -0.017 0.000 2.663 48 G HA2 0.668 4.628 3.960 0.000 0.000 0.299 48 G HA3 0.668 4.628 3.960 0.000 0.000 0.299 48 G C -1.741 173.151 174.900 -0.014 0.000 1.372 48 G CA -0.025 45.067 45.100 -0.014 0.000 0.781 48 G HN 0.543 nan 8.290 nan 0.000 0.491 49 D N -0.650 119.745 120.400 -0.007 0.000 2.303 49 D HA 0.436 5.076 4.640 0.000 0.000 0.236 49 D C 1.351 177.652 176.300 0.002 0.000 1.068 49 D CA -0.465 53.534 54.000 -0.002 0.000 0.830 49 D CB 1.974 42.776 40.800 0.005 0.000 1.109 49 D HN 0.084 nan 8.370 nan 0.000 0.496 50 V N 2.897 122.810 119.914 -0.003 0.000 3.186 50 V HA -0.183 3.937 4.120 0.000 0.000 0.270 50 V C 2.237 178.367 176.094 0.059 0.000 1.149 50 V CA 1.740 64.042 62.300 0.002 0.000 1.160 50 V CB -0.965 30.850 31.823 -0.013 0.000 0.758 50 V HN 0.698 nan 8.190 nan 0.000 0.516 51 S N 0.952 116.682 115.700 0.051 0.000 2.447 51 S HA -0.139 4.331 4.470 0.000 0.000 0.233 51 S C 1.946 176.593 174.600 0.078 0.000 1.006 51 S CA 1.418 59.656 58.200 0.063 0.000 0.957 51 S CB -0.478 62.744 63.200 0.038 0.000 0.773 51 S HN 0.607 nan 8.310 nan 0.000 0.507 52 V N -0.121 119.835 119.914 0.070 0.000 2.515 52 V HA -0.041 4.079 4.120 0.000 0.000 0.250 52 V C 2.255 178.433 176.094 0.140 0.000 1.058 52 V CA 1.132 63.479 62.300 0.078 0.000 1.064 52 V CB -1.945 29.914 31.823 0.059 0.000 0.675 52 V HN 0.675 nan 8.190 nan 0.000 0.461 53 c N 0.836 119.549 118.600 0.188 0.000 2.546 53 c HA 0.165 4.735 4.570 0.000 0.000 0.275 53 c C 2.412 176.775 174.090 0.454 0.000 1.393 53 c CA 0.482 57.026 56.329 0.359 0.000 1.703 53 c CB -1.440 41.173 42.510 0.172 0.000 1.710 53 c HN 0.715 nan 8.230 nan 0.000 0.581 54 E N 1.276 121.626 120.200 0.249 0.000 2.118 54 E HA -0.200 4.150 4.350 0.000 0.000 0.195 54 E C 1.946 178.588 176.600 0.069 0.000 0.992 54 E CA 1.419 57.901 56.400 0.136 0.000 0.804 54 E CB -0.391 29.358 29.700 0.081 0.000 0.741 54 E HN 0.772 nan 8.360 nan 0.000 0.458 55 W N 0.310 121.533 121.300 -0.129 0.000 2.329 55 W HA -0.312 4.348 4.660 0.000 0.000 0.324 55 W C 1.626 178.048 176.519 -0.161 0.000 1.222 55 W CA 1.931 59.135 57.345 -0.236 0.000 1.270 55 W CB -0.822 28.404 29.460 -0.389 0.000 1.167 55 W HN 0.180 nan 8.180 nan 0.000 0.467 56 Y N 0.379 120.723 120.300 0.074 0.000 2.193 56 Y HA -0.286 4.264 4.550 0.000 0.000 0.285 56 Y C 2.851 178.747 175.900 -0.007 0.000 1.166 56 Y CA 2.131 60.247 58.100 0.027 0.000 1.181 56 Y CB -1.054 37.564 38.460 0.263 0.000 0.976 56 Y HN 0.002 nan 8.280 nan 0.000 0.520 57 R N 0.413 120.906 120.500 -0.011 0.000 2.073 57 R HA -0.162 4.178 4.340 0.000 0.000 0.234 57 R C 2.342 178.317 176.300 -0.541 0.000 1.134 57 R CA 1.211 57.014 56.100 -0.495 0.000 0.952 57 R CB -0.010 29.803 30.300 -0.811 0.000 0.850 57 R HN 0.145 nan 8.270 nan 0.000 0.433 58 R N 0.165 120.333 120.500 -0.552 0.000 2.073 58 R HA -0.092 4.248 4.340 0.000 0.000 0.234 58 R C 2.302 178.196 176.300 -0.676 0.000 1.134 58 R CA 1.175 56.817 56.100 -0.763 0.000 0.952 58 R CB -1.059 28.552 30.300 -1.150 0.000 0.850 58 R HN 0.174 nan 8.270 nan 0.000 0.433 59 V N 1.107 120.652 119.914 -0.615 0.000 2.237 59 V HA -0.282 3.838 4.120 0.000 0.000 0.245 59 V C 2.295 178.322 176.094 -0.112 0.000 1.046 59 V CA 2.127 64.240 62.300 -0.312 0.000 1.007 59 V CB -0.851 30.736 31.823 -0.393 0.000 0.638 59 V HN 0.405 nan 8.190 nan 0.000 0.445 60 Y N 0.631 120.871 120.300 -0.100 0.000 2.333 60 Y HA -0.121 4.429 4.550 0.000 0.000 0.290 60 Y C 2.292 178.205 175.900 0.021 0.000 1.144 60 Y CA 1.497 59.622 58.100 0.040 0.000 1.228 60 Y CB -0.516 38.047 38.460 0.170 0.000 0.985 60 Y HN 0.062 nan 8.280 nan 0.000 0.542 61 K N 0.434 120.365 120.400 -0.781 0.000 2.025 61 K HA -0.110 4.210 4.320 0.000 0.000 0.207 61 K C 2.262 178.688 176.600 -0.289 0.000 1.049 61 K CA 1.471 57.363 56.287 -0.659 0.000 0.933 61 K CB -0.215 31.916 32.500 -0.615 0.000 0.714 61 K HN 0.382 nan 8.250 nan 0.000 0.438 62 S N 1.356 116.941 115.700 -0.193 0.000 2.368 62 S HA -0.055 4.415 4.470 0.000 0.000 0.224 62 S C 1.995 176.556 174.600 -0.067 0.000 1.029 62 S CA 0.961 59.120 58.200 -0.069 0.000 0.988 62 S CB -0.087 63.149 63.200 0.059 0.000 0.838 62 S HN 0.173 nan 8.310 nan 0.000 0.462 63 L N 0.705 121.900 121.223 -0.047 0.000 2.071 63 L HA 0.073 4.413 4.340 0.000 0.000 0.201 63 L C 0.897 177.710 176.870 -0.093 0.000 1.076 63 L CA 0.097 54.913 54.840 -0.040 0.000 0.755 63 L CB -0.662 41.407 42.059 0.017 0.000 0.915 63 L HN 0.243 nan 8.230 nan 0.000 0.445 64 c N 1.497 120.093 118.600 -0.006 0.000 2.596 64 c HA 0.165 4.735 4.570 0.000 0.000 0.414 64 c C -1.746 172.180 174.090 -0.273 0.000 1.396 64 c CA -1.260 55.026 56.329 -0.073 0.000 1.698 64 c CB -0.793 41.903 42.510 0.311 0.000 2.572 64 c HN 0.128 nan 8.230 nan 0.000 0.604 65 P HA 0.190 nan 4.420 nan 0.000 0.271 65 P C 0.858 177.978 177.300 -0.300 0.000 1.218 65 P CA -0.094 62.676 63.100 -0.550 0.000 0.780 65 P CB 0.442 31.566 31.700 -0.960 0.000 0.901 66 I N 1.158 121.626 120.570 -0.171 0.000 2.118 66 I HA -0.352 3.818 4.170 0.000 0.000 0.241 66 I C 2.264 178.360 176.117 -0.033 0.000 1.070 66 I CA 2.431 63.689 61.300 -0.070 0.000 1.327 66 I CB -0.702 37.266 38.000 -0.054 0.000 1.034 66 I HN 0.427 nan 8.210 nan 0.000 0.405 67 S N -0.122 115.560 115.700 -0.031 0.000 2.400 67 S HA -0.208 4.262 4.470 0.000 0.000 0.232 67 S C 1.682 176.294 174.600 0.020 0.000 1.025 67 S CA 0.850 59.063 58.200 0.023 0.000 0.993 67 S CB -0.731 62.505 63.200 0.061 0.000 0.808 67 S HN 0.464 nan 8.310 nan 0.000 0.478 68 W N 1.552 122.618 121.300 -0.390 0.000 2.407 68 W HA 0.180 4.840 4.660 0.000 0.000 0.305 68 W C 2.649 178.628 176.519 -0.900 0.000 1.196 68 W CA -0.315 56.521 57.345 -0.849 0.000 1.311 68 W CB -1.372 27.455 29.460 -1.054 0.000 1.135 68 W HN 0.150 nan 8.180 nan 0.000 0.514 69 V N 0.178 120.008 119.914 -0.140 0.000 2.295 69 V HA -0.318 3.802 4.120 0.000 0.000 0.246 69 V C 2.533 178.761 176.094 0.224 0.000 1.049 69 V CA 2.301 64.734 62.300 0.222 0.000 1.024 69 V CB -1.429 30.642 31.823 0.414 0.000 0.648 69 V HN 0.268 nan 8.190 nan 0.000 0.447 70 S N -0.425 115.344 115.700 0.116 0.000 2.359 70 S HA -0.292 4.178 4.470 0.000 0.000 0.223 70 S C 2.089 176.752 174.600 0.103 0.000 1.039 70 S CA 2.707 60.971 58.200 0.107 0.000 1.042 70 S CB -0.551 62.683 63.200 0.055 0.000 0.915 70 S HN 0.662 nan 8.310 nan 0.000 0.439 71 T N 0.821 115.389 114.554 0.023 0.000 2.746 71 T HA -0.082 4.268 4.350 0.000 0.000 0.267 71 T C 1.349 176.159 174.700 0.182 0.000 1.039 71 T CA 1.390 63.505 62.100 0.025 0.000 1.142 71 T CB -0.394 68.405 68.868 -0.114 0.000 0.866 71 T HN 0.550 nan 8.240 nan 0.000 0.444 72 W N 1.890 123.265 121.300 0.125 0.000 2.388 72 W HA 0.015 4.675 4.660 0.000 0.000 0.294 72 W C 1.967 178.558 176.519 0.119 0.000 1.212 72 W CA 0.169 57.614 57.345 0.167 0.000 1.271 72 W CB -1.065 28.351 29.460 -0.072 0.000 1.126 72 W HN 0.319 nan 8.180 nan 0.000 0.535 73 D N 0.271 120.893 120.400 0.369 0.000 2.084 73 D HA -0.166 4.474 4.640 0.000 0.000 0.194 73 D C 1.535 177.932 176.300 0.162 0.000 0.990 73 D CA 1.693 55.836 54.000 0.238 0.000 0.826 73 D CB -0.685 40.264 40.800 0.249 0.000 0.971 73 D HN 0.011 nan 8.370 nan 0.000 0.453 74 D N 0.317 120.814 120.400 0.162 0.000 2.172 74 D HA -0.153 4.487 4.640 0.000 0.000 0.196 74 D C 2.096 178.476 176.300 0.134 0.000 0.999 74 D CA 0.894 54.969 54.000 0.124 0.000 0.856 74 D CB -0.153 40.711 40.800 0.107 0.000 0.934 74 D HN 0.220 nan 8.370 nan 0.000 0.453 75 R N -0.122 120.495 120.500 0.195 0.000 2.153 75 R HA 0.140 4.480 4.340 0.000 0.000 0.218 75 R C 2.314 178.738 176.300 0.207 0.000 1.072 75 R CA 0.392 56.629 56.100 0.228 0.000 0.990 75 R CB 0.117 30.624 30.300 0.345 0.000 0.889 75 R HN 0.133 nan 8.270 nan 0.000 0.452 76 R N 0.268 120.840 120.500 0.119 0.000 2.090 76 R HA 0.019 4.359 4.340 0.000 0.000 0.228 76 R C 2.237 178.560 176.300 0.038 0.000 1.110 76 R CA 1.198 57.302 56.100 0.007 0.000 0.973 76 R CB -0.171 30.014 30.300 -0.192 0.000 0.869 76 R HN 0.161 nan 8.270 nan 0.000 0.440 77 A N 1.087 123.939 122.820 0.054 0.000 1.898 77 A HA -0.187 4.133 4.320 0.000 0.000 0.216 77 A C 1.921 179.538 177.584 0.055 0.000 1.181 77 A CA 1.261 53.328 52.037 0.050 0.000 0.620 77 A CB -0.330 18.704 19.000 0.057 0.000 0.819 77 A HN 0.341 nan 8.150 nan 0.000 0.442 78 E N -1.021 119.222 120.200 0.072 0.000 2.418 78 E HA 0.121 4.471 4.350 0.000 0.000 0.197 78 E C 1.147 177.788 176.600 0.068 0.000 1.026 78 E CA 0.571 57.011 56.400 0.067 0.000 0.862 78 E CB -0.278 29.467 29.700 0.075 0.000 0.799 78 E HN 0.725 nan 8.360 nan 0.000 0.518 79 G N 0.901 109.749 108.800 0.080 0.000 2.148 79 G HA2 -0.310 3.650 3.960 0.000 0.000 0.254 79 G HA3 -0.310 3.650 3.960 0.000 0.000 0.254 79 G C 0.771 175.729 174.900 0.097 0.000 0.981 79 G CA 0.861 46.008 45.100 0.079 0.000 0.670 79 G HN 0.436 nan 8.290 nan 0.000 0.528 80 T N -2.455 112.173 114.554 0.123 0.000 3.214 80 T HA 0.542 4.892 4.350 0.000 0.000 0.264 80 T C 0.393 175.196 174.700 0.172 0.000 1.012 80 T CA -0.372 61.797 62.100 0.116 0.000 0.901 80 T CB 0.060 68.979 68.868 0.086 0.000 1.070 80 T HN 0.619 nan 8.240 nan 0.000 0.561 81 F N 4.764 124.740 119.950 0.042 0.000 2.472 81 F HA 0.357 4.884 4.527 0.000 0.000 0.364 81 F C -0.796 175.025 175.800 0.035 0.000 1.090 81 F CA -2.525 55.503 58.000 0.047 0.000 1.188 81 F CB 1.302 40.317 39.000 0.026 0.000 1.105 81 F HN -0.034 nan 8.300 nan 0.000 0.536 82 P HA -0.009 nan 4.420 nan 0.000 0.217 82 P C 0.607 177.725 177.300 -0.302 0.000 1.150 82 P CA 0.682 63.606 63.100 -0.294 0.000 0.832 82 P CB -0.161 31.363 31.700 -0.294 0.000 0.787 83 G N 0.763 109.171 108.800 -0.653 0.000 2.544 83 G HA2 0.099 4.059 3.960 0.000 0.000 0.242 83 G HA3 0.099 4.059 3.960 0.000 0.000 0.242 83 G C -0.521 174.394 174.900 0.025 0.000 1.247 83 G CA -0.413 44.534 45.100 -0.255 0.000 0.840 83 G HN 0.120 nan 8.290 nan 0.000 0.578 84 K N 1.146 121.565 120.400 0.031 0.000 2.284 84 K HA 0.410 4.730 4.320 0.000 0.000 0.287 84 K C -0.039 176.574 176.600 0.021 0.000 1.081 84 K CA -0.145 56.163 56.287 0.035 0.000 0.910 84 K CB 0.236 32.740 32.500 0.006 0.000 1.088 84 K HN 0.348 nan 8.250 nan 0.000 0.478 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 61.280 61.300 -0.033 0.000 1.566 85 I CB 0.000 37.959 38.000 -0.069 0.000 1.214 85 I HN 0.000 nan 8.210 nan 0.000 0.494