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 2occ_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 0.000 176.581 176.600 -0.031 0.000 0.988 7 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 7 K CB 0.000 32.441 32.500 -0.098 0.000 1.064 8 I N -0.784 119.774 120.570 -0.020 0.000 2.321 8 I HA 0.495 4.665 4.170 -0.000 0.000 0.291 8 I C -0.249 175.903 176.117 0.058 0.000 0.998 8 I CA -0.302 61.014 61.300 0.026 0.000 1.227 8 I CB 1.598 39.635 38.000 0.061 0.000 1.368 8 I HN 0.431 nan 8.210 nan 0.000 0.466 9 K N 5.307 125.724 120.400 0.029 0.000 2.500 9 K HA 0.184 4.504 4.320 -0.000 0.000 0.206 9 K C -0.338 176.222 176.600 -0.066 0.000 1.034 9 K CA -0.188 56.099 56.287 0.001 0.000 1.179 9 K CB -0.146 32.344 32.500 -0.016 0.000 0.884 9 K HN 0.774 nan 8.250 nan 0.000 0.493 10 N N 0.465 119.166 118.700 0.003 0.000 2.238 10 N HA 0.206 4.946 4.740 -0.000 0.000 0.302 10 N C -0.983 174.652 175.510 0.207 0.000 1.072 10 N CA -0.509 52.562 53.050 0.035 0.000 0.792 10 N CB 1.690 40.206 38.487 0.048 0.000 1.425 10 N HN -0.115 nan 8.380 nan 0.000 0.478 11 Y N -0.839 119.492 120.300 0.052 0.000 2.982 11 Y HA 0.364 4.914 4.550 -0.000 0.000 0.312 11 Y C 0.008 175.928 175.900 0.033 0.000 1.601 11 Y CA -0.857 57.286 58.100 0.072 0.000 1.092 11 Y CB -0.049 38.500 38.460 0.148 0.000 1.918 11 Y HN 0.413 nan 8.280 nan 0.000 0.425 12 Q N 0.197 119.930 119.800 -0.112 0.000 2.263 12 Q HA 0.285 4.625 4.340 -0.000 0.000 0.196 12 Q C -0.155 175.554 176.000 -0.483 0.000 0.965 12 Q CA 1.561 57.241 55.803 -0.204 0.000 0.851 12 Q CB 0.722 29.379 28.738 -0.135 0.000 0.948 12 Q HN 0.772 nan 8.270 nan 0.000 0.516 13 T N -1.303 112.725 114.554 -0.878 0.000 2.775 13 T HA 0.468 4.818 4.350 -0.000 0.000 0.320 13 T C -1.822 172.413 174.700 -0.775 0.000 1.597 13 T CA -0.147 61.466 62.100 -0.812 0.000 1.022 13 T CB 1.195 69.875 68.868 -0.313 0.000 1.485 13 T HN 0.218 nan 8.240 nan 0.000 0.494 14 A N 4.312 126.889 122.820 -0.404 0.000 2.563 14 A HA 0.456 4.776 4.320 -0.000 0.000 0.256 14 A C -1.777 175.801 177.584 -0.009 0.000 1.056 14 A CA -0.281 51.684 52.037 -0.120 0.000 0.775 14 A CB -0.655 18.324 19.000 -0.035 0.000 0.973 14 A HN 0.612 nan 8.150 nan 0.000 0.516 15 P HA 0.223 nan 4.420 nan 0.000 0.277 15 P C -0.161 177.279 177.300 0.235 0.000 1.271 15 P CA -0.535 62.680 63.100 0.191 0.000 0.795 15 P CB 0.388 32.250 31.700 0.270 0.000 1.101 16 F N 1.150 121.171 119.950 0.119 0.000 2.578 16 F HA 0.111 4.638 4.527 -0.000 0.000 0.381 16 F C 0.252 176.155 175.800 0.172 0.000 1.069 16 F CA 0.269 58.346 58.000 0.128 0.000 1.231 16 F CB -0.064 38.991 39.000 0.093 0.000 1.086 16 F HN 0.091 nan 8.300 nan 0.000 0.564 17 D N 4.106 124.157 120.400 -0.583 0.000 2.414 17 D HA 0.100 4.740 4.640 -0.000 0.000 0.232 17 D C 0.887 176.773 176.300 -0.691 0.000 1.070 17 D CA 0.034 53.829 54.000 -0.342 0.000 0.839 17 D CB 1.593 42.474 40.800 0.135 0.000 1.079 17 D HN 0.619 nan 8.370 nan 0.000 0.521 18 S N 3.947 119.345 115.700 -0.504 0.000 2.493 18 S HA -0.177 4.293 4.470 -0.000 0.000 0.243 18 S C 1.420 175.881 174.600 -0.232 0.000 0.991 18 S CA 0.683 58.723 58.200 -0.267 0.000 0.957 18 S CB -0.108 63.113 63.200 0.035 0.000 0.756 18 S HN 0.517 nan 8.310 nan 0.000 0.521 19 R N -0.299 119.989 120.500 -0.353 0.000 2.236 19 R HA 0.142 4.482 4.340 -0.000 0.000 0.208 19 R C -0.394 175.417 176.300 -0.815 0.000 1.036 19 R CA 0.683 56.411 56.100 -0.620 0.000 1.001 19 R CB -0.171 29.578 30.300 -0.919 0.000 0.896 19 R HN 0.545 nan 8.270 nan 0.000 0.464 20 F N 0.838 120.735 119.950 -0.089 0.000 2.710 20 F HA 0.305 4.832 4.527 -0.000 0.000 0.345 20 F C -1.844 173.906 175.800 -0.084 0.000 1.362 20 F CA -2.281 55.693 58.000 -0.043 0.000 1.175 20 F CB 1.587 40.583 39.000 -0.008 0.000 1.561 20 F HN -0.171 nan 8.300 nan 0.000 0.593 21 P HA 0.045 nan 4.420 nan 0.000 0.249 21 P C -0.337 177.112 177.300 0.248 0.000 1.229 21 P CA 0.581 63.810 63.100 0.215 0.000 0.788 21 P CB 0.553 32.403 31.700 0.250 0.000 1.072 22 N N -0.105 118.708 118.700 0.188 0.000 2.563 22 N HA 0.160 4.900 4.740 -0.000 0.000 0.288 22 N C 1.296 176.892 175.510 0.143 0.000 1.246 22 N CA -0.612 52.531 53.050 0.155 0.000 0.946 22 N CB 0.658 39.219 38.487 0.123 0.000 1.213 22 N HN -0.060 nan 8.380 nan 0.000 0.578 23 Q N -0.117 119.750 119.800 0.111 0.000 2.234 23 Q HA -0.093 4.247 4.340 -0.000 0.000 0.206 23 Q C 0.000 176.055 176.000 0.091 0.000 0.980 23 Q CA 0.955 56.813 55.803 0.093 0.000 0.869 23 Q CB -0.129 28.652 28.738 0.072 0.000 0.912 23 Q HN 0.358 nan 8.270 nan 0.000 0.436 24 N N 1.210 119.970 118.700 0.100 0.000 2.402 24 N HA -0.035 4.705 4.740 -0.000 0.000 0.252 24 N C -0.020 175.560 175.510 0.115 0.000 1.118 24 N CA 0.254 53.365 53.050 0.102 0.000 0.945 24 N CB 0.789 39.336 38.487 0.099 0.000 1.147 24 N HN 0.048 nan 8.380 nan 0.000 0.495 25 Q N 2.045 121.900 119.800 0.091 0.000 2.247 25 Q HA 0.080 4.420 4.340 -0.000 0.000 0.204 25 Q C 0.922 176.951 176.000 0.049 0.000 0.872 25 Q CA 0.088 55.920 55.803 0.049 0.000 0.951 25 Q CB 0.188 28.941 28.738 0.024 0.000 1.099 25 Q HN 0.612 nan 8.270 nan 0.000 0.501 26 T N 0.811 115.446 114.554 0.136 0.000 2.653 26 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 26 T C 1.739 176.565 174.700 0.209 0.000 1.035 26 T CA 1.185 63.432 62.100 0.245 0.000 1.154 26 T CB 0.010 69.009 68.868 0.218 0.000 0.862 26 T HN 0.310 nan 8.240 nan 0.000 0.441 27 R N 0.789 121.352 120.500 0.105 0.000 2.189 27 R HA 0.048 4.388 4.340 -0.000 0.000 0.218 27 R C 2.374 178.533 176.300 -0.235 0.000 1.074 27 R CA 0.568 56.739 56.100 0.118 0.000 0.991 27 R CB -0.324 30.145 30.300 0.282 0.000 0.883 27 R HN 0.311 nan 8.270 nan 0.000 0.457 28 N N 1.189 119.463 118.700 -0.710 0.000 2.084 28 N HA -0.167 4.573 4.740 -0.000 0.000 0.190 28 N C 1.943 177.319 175.510 -0.224 0.000 1.030 28 N CA 1.355 53.790 53.050 -1.024 0.000 0.849 28 N CB -0.481 37.568 38.487 -0.730 0.000 1.012 28 N HN 0.205 nan 8.380 nan 0.000 0.423 29 c N 0.682 119.297 118.600 0.026 0.000 2.436 29 c HA -0.081 4.489 4.570 -0.000 0.000 0.277 29 c C 2.619 176.952 174.090 0.404 0.000 1.241 29 c CA 0.937 57.417 56.329 0.252 0.000 1.721 29 c CB -1.828 40.879 42.510 0.327 0.000 2.043 29 c HN 0.666 nan 8.230 nan 0.000 0.472 30 W N 1.073 122.512 121.300 0.231 0.000 2.333 30 W HA -0.206 4.454 4.660 -0.000 0.000 0.316 30 W C 2.418 179.000 176.519 0.105 0.000 1.215 30 W CA 2.078 59.497 57.345 0.124 0.000 1.278 30 W CB -0.871 28.600 29.460 0.019 0.000 1.154 30 W HN 0.462 nan 8.180 nan 0.000 0.486 31 Q N 1.096 120.984 119.800 0.146 0.000 2.030 31 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 31 Q C 1.943 177.952 176.000 0.016 0.000 0.986 31 Q CA 2.353 58.181 55.803 0.041 0.000 0.843 31 Q CB -1.061 27.841 28.738 0.273 0.000 0.904 31 Q HN 0.215 nan 8.270 nan 0.000 0.420 32 N N -0.835 117.947 118.700 0.136 0.000 2.205 32 N HA -0.189 4.551 4.740 -0.000 0.000 0.186 32 N C 1.554 177.205 175.510 0.235 0.000 1.015 32 N CA 1.274 54.457 53.050 0.221 0.000 0.862 32 N CB -0.347 38.322 38.487 0.304 0.000 0.986 32 N HN 0.401 nan 8.380 nan 0.000 0.429 33 Y N 1.410 121.703 120.300 -0.012 0.000 2.242 33 Y HA -0.013 4.537 4.550 -0.000 0.000 0.291 33 Y C 2.209 178.017 175.900 -0.154 0.000 1.137 33 Y CA 1.016 58.969 58.100 -0.244 0.000 1.181 33 Y CB -0.186 38.112 38.460 -0.270 0.000 0.989 33 Y HN -0.048 nan 8.280 nan 0.000 0.527 34 L N -0.437 120.676 121.223 -0.184 0.000 2.023 34 L HA -0.179 4.161 4.340 -0.000 0.000 0.205 34 L C 2.096 178.829 176.870 -0.228 0.000 1.073 34 L CA 1.405 56.067 54.840 -0.296 0.000 0.745 34 L CB -0.601 41.186 42.059 -0.454 0.000 0.900 34 L HN 0.109 nan 8.230 nan 0.000 0.435 35 D N -0.163 120.088 120.400 -0.248 0.000 2.149 35 D HA -0.267 4.373 4.640 -0.000 0.000 0.194 35 D C 1.776 177.858 176.300 -0.364 0.000 1.001 35 D CA 1.396 55.152 54.000 -0.407 0.000 0.849 35 D CB -0.227 40.130 40.800 -0.738 0.000 0.939 35 D HN 0.210 nan 8.370 nan 0.000 0.449 36 F N 1.151 120.931 119.950 -0.284 0.000 2.031 36 F HA -0.198 4.329 4.527 -0.000 0.000 0.295 36 F C 2.330 177.964 175.800 -0.277 0.000 1.133 36 F CA 1.804 59.717 58.000 -0.146 0.000 1.188 36 F CB -0.804 38.182 39.000 -0.023 0.000 0.974 36 F HN 0.019 nan 8.300 nan 0.000 0.473 37 H N -0.243 118.518 119.070 -0.516 0.000 2.489 37 H HA -0.051 4.505 4.556 -0.000 0.000 0.295 37 H C 2.259 177.333 175.328 -0.422 0.000 1.082 37 H CA 1.733 57.428 56.048 -0.588 0.000 1.295 37 H CB -0.224 29.238 29.762 -0.500 0.000 1.380 37 H HN 0.284 nan 8.280 nan 0.000 0.548 38 R N -0.871 119.481 120.500 -0.247 0.000 2.075 38 R HA -0.058 4.282 4.340 -0.000 0.000 0.226 38 R C 2.468 178.650 176.300 -0.197 0.000 1.114 38 R CA 1.168 57.157 56.100 -0.184 0.000 0.972 38 R CB -0.574 29.633 30.300 -0.157 0.000 0.869 38 R HN 0.352 nan 8.270 nan 0.000 0.437 39 c N 1.119 119.578 118.600 -0.234 0.000 2.440 39 c HA -0.050 4.520 4.570 -0.000 0.000 0.278 39 c C 2.538 176.487 174.090 -0.235 0.000 1.295 39 c CA 0.725 56.957 56.329 -0.160 0.000 1.738 39 c CB -0.623 41.868 42.510 -0.031 0.000 1.987 39 c HN 0.517 nan 8.230 nan 0.000 0.492 40 E N 0.365 120.287 120.200 -0.463 0.000 2.085 40 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 40 E C 2.048 178.492 176.600 -0.261 0.000 0.994 40 E CA 1.166 57.280 56.400 -0.477 0.000 0.801 40 E CB -0.021 29.168 29.700 -0.852 0.000 0.743 40 E HN 0.510 nan 8.360 nan 0.000 0.453 41 K N 0.426 120.692 120.400 -0.224 0.000 1.969 41 K HA -0.168 4.152 4.320 -0.000 0.000 0.216 41 K C 2.195 178.737 176.600 -0.097 0.000 1.048 41 K CA 1.198 57.406 56.287 -0.131 0.000 0.948 41 K CB -0.884 31.552 32.500 -0.106 0.000 0.726 41 K HN 0.195 nan 8.250 nan 0.000 0.442 42 A N 2.045 124.812 122.820 -0.089 0.000 1.881 42 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 42 A C 2.263 179.815 177.584 -0.053 0.000 1.215 42 A CA 2.625 54.626 52.037 -0.060 0.000 0.648 42 A CB -0.556 18.414 19.000 -0.050 0.000 0.832 42 A HN 0.232 nan 8.150 nan 0.000 0.455 43 M N -1.098 118.466 119.600 -0.061 0.000 2.159 43 M HA -0.093 4.387 4.480 -0.000 0.000 0.263 43 M C 2.154 178.426 176.300 -0.046 0.000 1.063 43 M CA 2.030 57.302 55.300 -0.047 0.000 1.110 43 M CB -1.984 30.589 32.600 -0.046 0.000 1.374 43 M HN 0.461 nan 8.290 nan 0.000 0.411 44 T N -0.127 114.389 114.554 -0.063 0.000 3.100 44 T HA 0.279 4.629 4.350 -0.000 0.000 0.253 44 T C 1.513 176.190 174.700 -0.039 0.000 1.118 44 T CA 0.901 62.971 62.100 -0.050 0.000 1.058 44 T CB 0.149 68.980 68.868 -0.063 0.000 0.953 44 T HN 0.408 nan 8.240 nan 0.000 0.515 45 A N 1.057 123.853 122.820 -0.040 0.000 1.938 45 A HA 0.288 4.608 4.320 -0.000 0.000 0.207 45 A C 1.717 179.287 177.584 -0.023 0.000 1.292 45 A CA 0.224 52.243 52.037 -0.030 0.000 0.700 45 A CB 0.038 19.018 19.000 -0.033 0.000 0.947 45 A HN 0.378 nan 8.150 nan 0.000 0.476 46 K N 0.516 120.902 120.400 -0.024 0.000 2.665 46 K HA 0.247 4.567 4.320 -0.000 0.000 0.214 46 K C 0.621 177.211 176.600 -0.015 0.000 1.032 46 K CA 0.350 56.626 56.287 -0.018 0.000 1.198 46 K CB -0.508 31.981 32.500 -0.017 0.000 0.941 46 K HN 0.604 nan 8.250 nan 0.000 0.491 47 G N 1.285 110.075 108.800 -0.016 0.000 2.356 47 G HA2 -0.278 3.683 3.960 -0.000 0.000 0.296 47 G HA3 -0.278 3.683 3.960 -0.000 0.000 0.296 47 G C 0.367 175.259 174.900 -0.013 0.000 1.022 47 G CA 0.202 45.294 45.100 -0.013 0.000 0.961 47 G HN 0.541 nan 8.290 nan 0.000 0.510 48 G N -1.214 107.577 108.800 -0.016 0.000 2.671 48 G HA2 0.535 4.495 3.960 -0.000 0.000 0.275 48 G HA3 0.535 4.495 3.960 -0.000 0.000 0.275 48 G C -0.762 174.130 174.900 -0.013 0.000 1.368 48 G CA -0.135 44.957 45.100 -0.013 0.000 1.044 48 G HN 0.228 nan 8.290 nan 0.000 0.543 49 D N -0.585 119.809 120.400 -0.009 0.000 2.347 49 D HA 0.308 4.948 4.640 -0.000 0.000 0.235 49 D C 1.350 177.647 176.300 -0.005 0.000 1.149 49 D CA -0.388 53.608 54.000 -0.006 0.000 0.850 49 D CB 1.537 42.336 40.800 -0.002 0.000 1.061 49 D HN -0.062 nan 8.370 nan 0.000 0.487 50 V N 2.691 122.601 119.914 -0.007 0.000 3.041 50 V HA -0.121 3.999 4.120 -0.000 0.000 0.260 50 V C 2.053 178.162 176.094 0.025 0.000 1.105 50 V CA 1.033 63.328 62.300 -0.009 0.000 1.125 50 V CB -0.289 31.523 31.823 -0.019 0.000 0.730 50 V HN 0.483 nan 8.190 nan 0.000 0.479 51 S N 0.987 116.702 115.700 0.024 0.000 2.507 51 S HA -0.122 4.348 4.470 -0.000 0.000 0.235 51 S C 2.038 176.661 174.600 0.039 0.000 0.988 51 S CA 1.355 59.574 58.200 0.032 0.000 0.944 51 S CB -0.189 63.019 63.200 0.014 0.000 0.762 51 S HN 0.665 nan 8.310 nan 0.000 0.526 52 V N -1.135 118.802 119.914 0.039 0.000 2.667 52 V HA -0.084 4.036 4.120 -0.000 0.000 0.252 52 V C 1.845 177.994 176.094 0.091 0.000 1.065 52 V CA 1.012 63.338 62.300 0.043 0.000 1.083 52 V CB -1.547 30.299 31.823 0.039 0.000 0.692 52 V HN 0.547 nan 8.190 nan 0.000 0.468 53 c N 0.442 119.125 118.600 0.138 0.000 2.539 53 c HA 0.113 4.683 4.570 -0.000 0.000 0.271 53 c C 2.489 176.783 174.090 0.339 0.000 1.412 53 c CA 0.675 57.175 56.329 0.284 0.000 1.729 53 c CB -1.072 41.524 42.510 0.143 0.000 1.739 53 c HN 0.708 nan 8.230 nan 0.000 0.570 54 E N 1.118 121.419 120.200 0.170 0.000 2.058 54 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 54 E C 1.959 178.548 176.600 -0.019 0.000 0.997 54 E CA 1.414 57.855 56.400 0.068 0.000 0.801 54 E CB -0.444 29.262 29.700 0.009 0.000 0.746 54 E HN 0.753 nan 8.360 nan 0.000 0.450 55 W N 0.286 121.454 121.300 -0.221 0.000 2.301 55 W HA -0.355 4.305 4.660 -0.000 0.000 0.325 55 W C 1.512 177.896 176.519 -0.225 0.000 1.250 55 W CA 2.055 59.209 57.345 -0.319 0.000 1.261 55 W CB -0.729 28.460 29.460 -0.451 0.000 1.157 55 W HN 0.196 nan 8.180 nan 0.000 0.473 56 Y N 0.344 120.658 120.300 0.024 0.000 2.207 56 Y HA -0.208 4.342 4.550 -0.000 0.000 0.287 56 Y C 2.820 178.624 175.900 -0.159 0.000 1.156 56 Y CA 2.170 60.265 58.100 -0.008 0.000 1.182 56 Y CB -1.437 37.191 38.460 0.281 0.000 0.979 56 Y HN 0.012 nan 8.280 nan 0.000 0.521 57 R N 0.037 120.402 120.500 -0.225 0.000 2.090 57 R HA -0.111 4.229 4.340 -0.000 0.000 0.228 57 R C 2.232 178.036 176.300 -0.828 0.000 1.110 57 R CA 0.698 56.266 56.100 -0.887 0.000 0.973 57 R CB 0.123 29.755 30.300 -1.115 0.000 0.869 57 R HN 0.139 nan 8.270 nan 0.000 0.440 58 R N 0.096 120.226 120.500 -0.617 0.000 2.070 58 R HA -0.071 4.269 4.340 -0.000 0.000 0.233 58 R C 2.294 178.347 176.300 -0.413 0.000 1.137 58 R CA 1.070 56.812 56.100 -0.597 0.000 0.945 58 R CB -1.116 28.618 30.300 -0.943 0.000 0.845 58 R HN 0.110 nan 8.270 nan 0.000 0.430 59 V N 1.494 121.123 119.914 -0.475 0.000 2.255 59 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 59 V C 2.347 178.412 176.094 -0.048 0.000 1.051 59 V CA 2.210 64.364 62.300 -0.243 0.000 1.018 59 V CB -0.865 30.759 31.823 -0.331 0.000 0.641 59 V HN 0.383 nan 8.190 nan 0.000 0.445 60 Y N 0.673 120.940 120.300 -0.056 0.000 2.352 60 Y HA -0.069 4.481 4.550 -0.000 0.000 0.292 60 Y C 2.218 178.133 175.900 0.025 0.000 1.136 60 Y CA 1.124 59.256 58.100 0.054 0.000 1.227 60 Y CB -0.661 37.905 38.460 0.177 0.000 0.991 60 Y HN 0.025 nan 8.280 nan 0.000 0.545 61 K N 0.551 120.746 120.400 -0.341 0.000 2.103 61 K HA -0.063 4.257 4.320 -0.000 0.000 0.204 61 K C 2.294 178.842 176.600 -0.087 0.000 1.052 61 K CA 1.138 57.267 56.287 -0.263 0.000 0.945 61 K CB -0.362 31.878 32.500 -0.433 0.000 0.722 61 K HN 0.414 nan 8.250 nan 0.000 0.443 62 S N 1.350 117.006 115.700 -0.073 0.000 2.348 62 S HA -0.046 4.425 4.470 -0.000 0.000 0.221 62 S C 2.027 176.603 174.600 -0.040 0.000 1.033 62 S CA 1.079 59.254 58.200 -0.041 0.000 1.010 62 S CB -0.103 63.084 63.200 -0.021 0.000 0.891 62 S HN 0.193 nan 8.310 nan 0.000 0.442 63 L N 0.449 121.665 121.223 -0.011 0.000 2.162 63 L HA 0.084 4.424 4.340 -0.000 0.000 0.205 63 L C 0.706 177.534 176.870 -0.070 0.000 1.086 63 L CA 0.012 54.836 54.840 -0.026 0.000 0.778 63 L CB -0.443 41.621 42.059 0.009 0.000 0.928 63 L HN 0.266 nan 8.230 nan 0.000 0.446 64 c N 1.130 119.732 118.600 0.004 0.000 2.585 64 c HA 0.302 4.872 4.570 -0.000 0.000 0.406 64 c C -1.746 172.187 174.090 -0.262 0.000 1.312 64 c CA -1.307 54.967 56.329 -0.092 0.000 1.924 64 c CB -0.083 42.514 42.510 0.144 0.000 2.578 64 c HN 0.076 nan 8.230 nan 0.000 0.580 65 P HA 0.187 nan 4.420 nan 0.000 0.271 65 P C 0.869 177.964 177.300 -0.341 0.000 1.218 65 P CA -0.007 62.755 63.100 -0.563 0.000 0.780 65 P CB 0.438 31.512 31.700 -1.043 0.000 0.901 66 I N 0.737 121.189 120.570 -0.197 0.000 2.194 66 I HA -0.324 3.846 4.170 -0.000 0.000 0.246 66 I C 1.978 178.045 176.117 -0.083 0.000 1.093 66 I CA 1.821 63.062 61.300 -0.098 0.000 1.355 66 I CB -0.447 37.514 38.000 -0.065 0.000 1.046 66 I HN 0.369 nan 8.210 nan 0.000 0.413 67 S N -0.314 115.338 115.700 -0.081 0.000 2.400 67 S HA -0.188 4.282 4.470 -0.000 0.000 0.232 67 S C 1.487 176.086 174.600 -0.002 0.000 1.025 67 S CA 1.234 59.431 58.200 -0.005 0.000 0.993 67 S CB -0.338 62.901 63.200 0.065 0.000 0.808 67 S HN 0.436 nan 8.310 nan 0.000 0.478 68 W N 1.370 122.401 121.300 -0.448 0.000 2.407 68 W HA 0.092 4.752 4.660 -0.000 0.000 0.305 68 W C 2.364 178.226 176.519 -1.095 0.000 1.196 68 W CA -0.520 56.263 57.345 -0.936 0.000 1.311 68 W CB -1.533 27.258 29.460 -1.114 0.000 1.135 68 W HN 0.053 nan 8.180 nan 0.000 0.514 69 V N 0.355 120.051 119.914 -0.363 0.000 2.287 69 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 69 V C 2.335 178.436 176.094 0.012 0.000 1.053 69 V CA 2.340 64.583 62.300 -0.095 0.000 1.027 69 V CB -1.430 30.488 31.823 0.159 0.000 0.646 69 V HN 0.082 nan 8.190 nan 0.000 0.447 70 S N 0.547 116.242 115.700 -0.008 0.000 2.353 70 S HA -0.244 4.226 4.470 -0.000 0.000 0.222 70 S C 2.209 176.833 174.600 0.041 0.000 1.035 70 S CA 2.208 60.429 58.200 0.034 0.000 1.025 70 S CB -0.636 62.574 63.200 0.017 0.000 0.902 70 S HN 0.884 nan 8.310 nan 0.000 0.440 71 T N -0.791 113.750 114.554 -0.023 0.000 2.746 71 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 71 T C 1.491 176.312 174.700 0.202 0.000 1.039 71 T CA 1.040 63.162 62.100 0.037 0.000 1.142 71 T CB -0.512 68.341 68.868 -0.025 0.000 0.866 71 T HN 0.408 nan 8.240 nan 0.000 0.444 72 W N 2.317 123.663 121.300 0.076 0.000 2.358 72 W HA 0.082 4.742 4.660 -0.000 0.000 0.303 72 W C 1.981 178.531 176.519 0.051 0.000 1.208 72 W CA 0.175 57.589 57.345 0.115 0.000 1.274 72 W CB -1.134 28.250 29.460 -0.126 0.000 1.138 72 W HN 0.316 nan 8.180 nan 0.000 0.515 73 D N 0.074 120.636 120.400 0.270 0.000 2.097 73 D HA -0.156 4.484 4.640 -0.000 0.000 0.195 73 D C 1.509 177.881 176.300 0.119 0.000 0.989 73 D CA 1.636 55.731 54.000 0.158 0.000 0.827 73 D CB -0.611 40.296 40.800 0.178 0.000 0.966 73 D HN 0.038 nan 8.370 nan 0.000 0.456 74 D N 0.088 120.566 120.400 0.130 0.000 2.182 74 D HA -0.095 4.545 4.640 -0.000 0.000 0.201 74 D C 2.134 178.506 176.300 0.121 0.000 0.986 74 D CA 0.740 54.803 54.000 0.106 0.000 0.847 74 D CB 0.001 40.857 40.800 0.093 0.000 0.942 74 D HN 0.155 nan 8.370 nan 0.000 0.467 75 R N -0.177 120.431 120.500 0.181 0.000 2.093 75 R HA 0.136 4.476 4.340 -0.000 0.000 0.224 75 R C 2.312 178.729 176.300 0.195 0.000 1.101 75 R CA 0.508 56.736 56.100 0.215 0.000 0.979 75 R CB 0.051 30.548 30.300 0.329 0.000 0.877 75 R HN 0.102 nan 8.270 nan 0.000 0.441 76 R N 0.291 120.865 120.500 0.123 0.000 2.096 76 R HA -0.068 4.272 4.340 -0.000 0.000 0.235 76 R C 2.217 178.537 176.300 0.033 0.000 1.127 76 R CA 1.388 57.493 56.100 0.008 0.000 0.968 76 R CB -0.229 29.927 30.300 -0.240 0.000 0.861 76 R HN 0.191 nan 8.270 nan 0.000 0.440 77 A N 0.854 123.700 122.820 0.045 0.000 1.897 77 A HA -0.173 4.147 4.320 -0.000 0.000 0.215 77 A C 1.945 179.560 177.584 0.052 0.000 1.181 77 A CA 1.193 53.257 52.037 0.045 0.000 0.620 77 A CB -0.288 18.741 19.000 0.050 0.000 0.821 77 A HN 0.366 nan 8.150 nan 0.000 0.443 78 E N -1.136 119.105 120.200 0.067 0.000 2.347 78 E HA 0.116 4.466 4.350 -0.000 0.000 0.196 78 E C 1.197 177.836 176.600 0.064 0.000 1.008 78 E CA 0.716 57.154 56.400 0.064 0.000 0.852 78 E CB -0.211 29.532 29.700 0.072 0.000 0.783 78 E HN 0.714 nan 8.360 nan 0.000 0.505 79 G N 0.439 109.286 108.800 0.079 0.000 2.175 79 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.244 79 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.244 79 G C 0.870 175.824 174.900 0.090 0.000 0.982 79 G CA 0.763 45.909 45.100 0.076 0.000 0.641 79 G HN 0.427 nan 8.290 nan 0.000 0.527 80 T N -2.074 112.546 114.554 0.110 0.000 3.186 80 T HA 0.527 4.877 4.350 -0.000 0.000 0.257 80 T C 0.507 175.288 174.700 0.135 0.000 1.029 80 T CA -0.197 61.961 62.100 0.097 0.000 0.916 80 T CB 0.056 68.968 68.868 0.073 0.000 1.041 80 T HN 0.716 nan 8.240 nan 0.000 0.562 81 F N 5.092 125.062 119.950 0.033 0.000 2.494 81 F HA 0.329 4.856 4.527 -0.000 0.000 0.369 81 F C -0.922 174.893 175.800 0.026 0.000 1.098 81 F CA -2.740 55.281 58.000 0.035 0.000 1.154 81 F CB 1.165 40.178 39.000 0.021 0.000 1.103 81 F HN -0.038 nan 8.300 nan 0.000 0.549 82 P HA -0.003 nan 4.420 nan 0.000 0.222 82 P C 0.591 177.670 177.300 -0.369 0.000 1.147 82 P CA 0.583 63.468 63.100 -0.359 0.000 0.790 82 P CB -0.024 31.482 31.700 -0.324 0.000 0.780 83 G N 0.619 108.974 108.800 -0.741 0.000 2.539 83 G HA2 0.272 4.232 3.960 -0.000 0.000 0.258 83 G HA3 0.272 4.232 3.960 -0.000 0.000 0.258 83 G C -0.738 174.153 174.900 -0.015 0.000 1.202 83 G CA -0.344 44.610 45.100 -0.244 0.000 0.851 83 G HN -0.056 nan 8.290 nan 0.000 0.556 84 K N 0.460 120.884 120.400 0.040 0.000 2.267 84 K HA 0.464 4.784 4.320 -0.000 0.000 0.282 84 K C 0.047 176.677 176.600 0.051 0.000 1.078 84 K CA 0.018 56.334 56.287 0.049 0.000 0.903 84 K CB 0.664 33.178 32.500 0.023 0.000 1.111 84 K HN 0.334 nan 8.250 nan 0.000 0.475 85 I N 0.000 120.614 120.570 0.073 0.000 2.984 85 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 85 I CA 0.000 61.308 61.300 0.013 0.000 1.566 85 I CB 0.000 37.994 38.000 -0.011 0.000 1.214 85 I HN 0.000 nan 8.210 nan 0.000 0.494