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 2dys_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 0.000 176.617 176.600 0.028 0.000 0.988 7 K CA 0.000 56.301 56.287 0.024 0.000 0.838 7 K CB 0.000 32.510 32.500 0.017 0.000 1.064 8 I N 0.849 121.435 120.570 0.026 0.000 5.588 8 I HA -0.353 3.817 4.170 0.000 0.000 0.194 8 I C 0.506 176.658 176.117 0.059 0.000 1.813 8 I CA 1.536 62.849 61.300 0.021 0.000 1.983 8 I CB -0.633 37.359 38.000 -0.012 0.000 3.358 8 I HN 0.645 nan 8.210 nan 0.000 0.182 9 K N 0.426 120.880 120.400 0.090 0.000 3.844 9 K HA 0.471 4.791 4.320 0.000 0.000 0.187 9 K C 1.099 177.797 176.600 0.162 0.000 1.145 9 K CA 0.801 57.183 56.287 0.159 0.000 1.712 9 K CB -0.044 32.530 32.500 0.124 0.000 2.385 9 K HN 0.216 nan 8.250 nan 0.000 0.570 10 N N -1.134 117.654 118.700 0.147 0.000 2.815 10 N HA -0.244 4.496 4.740 0.000 0.000 0.248 10 N C -1.559 174.054 175.510 0.171 0.000 1.110 10 N CA 0.555 53.680 53.050 0.126 0.000 0.699 10 N CB -1.828 36.709 38.487 0.082 0.000 1.040 10 N HN 0.424 nan 8.380 nan 0.000 0.555 11 Y N 1.034 121.368 120.300 0.057 0.000 2.717 11 Y HA -0.050 4.500 4.550 0.000 0.000 0.330 11 Y C 1.632 177.532 175.900 -0.001 0.000 1.217 11 Y CA 1.105 59.230 58.100 0.041 0.000 1.506 11 Y CB 0.534 38.987 38.460 -0.012 0.000 1.268 11 Y HN 0.258 nan 8.280 nan 0.000 0.561 12 Q N 2.615 122.252 119.800 -0.272 0.000 2.252 12 Q HA 0.104 4.444 4.340 0.000 0.000 0.195 12 Q C 0.111 175.793 176.000 -0.530 0.000 0.974 12 Q CA 1.046 56.694 55.803 -0.258 0.000 0.846 12 Q CB 0.611 29.244 28.738 -0.174 0.000 0.943 12 Q HN 0.700 nan 8.270 nan 0.000 0.516 13 T N -1.248 112.801 114.554 -0.841 0.000 2.792 13 T HA 0.542 4.892 4.350 0.000 0.000 0.303 13 T C -1.801 172.399 174.700 -0.833 0.000 1.310 13 T CA -0.344 61.275 62.100 -0.802 0.000 1.007 13 T CB 1.488 70.182 68.868 -0.290 0.000 1.335 13 T HN 0.235 nan 8.240 nan 0.000 0.504 14 A N 3.923 126.525 122.820 -0.363 0.000 2.545 14 A HA 0.492 4.812 4.320 0.000 0.000 0.253 14 A C -1.948 175.639 177.584 0.005 0.000 1.074 14 A CA -0.527 51.460 52.037 -0.083 0.000 0.760 14 A CB -0.603 18.414 19.000 0.029 0.000 1.005 14 A HN 0.599 nan 8.150 nan 0.000 0.506 15 P HA 0.218 nan 4.420 nan 0.000 0.276 15 P C -0.113 177.331 177.300 0.240 0.000 1.244 15 P CA -0.502 62.716 63.100 0.197 0.000 0.801 15 P CB 0.428 32.292 31.700 0.273 0.000 1.006 16 F N 1.670 121.691 119.950 0.118 0.000 2.623 16 F HA -0.001 4.526 4.527 0.000 0.000 0.386 16 F C 0.314 176.218 175.800 0.173 0.000 1.068 16 F CA 0.573 58.650 58.000 0.128 0.000 1.265 16 F CB 0.079 39.135 39.000 0.092 0.000 1.026 16 F HN 0.157 nan 8.300 nan 0.000 0.568 17 D N 4.267 124.347 120.400 -0.533 0.000 2.440 17 D HA 0.106 4.746 4.640 0.000 0.000 0.239 17 D C 0.845 176.735 176.300 -0.682 0.000 1.084 17 D CA 0.084 53.909 54.000 -0.291 0.000 0.843 17 D CB 1.648 42.534 40.800 0.144 0.000 1.097 17 D HN 0.605 nan 8.370 nan 0.000 0.531 18 S N 4.009 119.428 115.700 -0.469 0.000 2.462 18 S HA -0.202 4.268 4.470 0.000 0.000 0.243 18 S C 1.469 175.936 174.600 -0.222 0.000 1.003 18 S CA 0.815 58.873 58.200 -0.237 0.000 0.970 18 S CB -0.109 63.147 63.200 0.093 0.000 0.762 18 S HN 0.535 nan 8.310 nan 0.000 0.510 19 R N -0.385 119.925 120.500 -0.316 0.000 2.193 19 R HA 0.180 4.520 4.340 0.000 0.000 0.213 19 R C -0.348 175.434 176.300 -0.863 0.000 1.055 19 R CA 0.751 56.495 56.100 -0.592 0.000 0.995 19 R CB -0.104 29.721 30.300 -0.792 0.000 0.893 19 R HN 0.538 nan 8.270 nan 0.000 0.459 20 F N 0.611 120.505 119.950 -0.093 0.000 2.710 20 F HA 0.296 4.823 4.527 0.000 0.000 0.345 20 F C -1.841 173.897 175.800 -0.104 0.000 1.362 20 F CA -1.980 55.992 58.000 -0.046 0.000 1.175 20 F CB 1.753 40.755 39.000 0.003 0.000 1.561 20 F HN -0.165 nan 8.300 nan 0.000 0.593 21 P HA 0.061 nan 4.420 nan 0.000 0.255 21 P C -0.318 177.112 177.300 0.216 0.000 1.248 21 P CA 0.539 63.737 63.100 0.164 0.000 0.807 21 P CB 0.591 32.426 31.700 0.225 0.000 1.150 22 N N -0.095 118.707 118.700 0.170 0.000 2.563 22 N HA 0.171 4.911 4.740 0.000 0.000 0.288 22 N C 1.276 176.869 175.510 0.139 0.000 1.246 22 N CA -0.575 52.564 53.050 0.147 0.000 0.946 22 N CB 0.681 39.240 38.487 0.120 0.000 1.213 22 N HN -0.076 nan 8.380 nan 0.000 0.578 23 Q N -0.160 119.707 119.800 0.112 0.000 2.226 23 Q HA -0.075 4.265 4.340 0.000 0.000 0.204 23 Q C -0.082 175.976 176.000 0.098 0.000 0.975 23 Q CA 0.958 56.818 55.803 0.096 0.000 0.866 23 Q CB -0.068 28.715 28.738 0.076 0.000 0.915 23 Q HN 0.323 nan 8.270 nan 0.000 0.440 24 N N 0.957 119.723 118.700 0.110 0.000 2.415 24 N HA -0.017 4.723 4.740 0.000 0.000 0.246 24 N C -0.070 175.524 175.510 0.141 0.000 1.078 24 N CA 0.198 53.318 53.050 0.118 0.000 0.942 24 N CB 0.830 39.384 38.487 0.111 0.000 1.140 24 N HN 0.044 nan 8.380 nan 0.000 0.501 25 Q N 1.828 121.702 119.800 0.123 0.000 2.282 25 Q HA 0.090 4.430 4.340 0.000 0.000 0.206 25 Q C 0.969 177.035 176.000 0.109 0.000 0.878 25 Q CA 0.122 55.980 55.803 0.092 0.000 0.944 25 Q CB 0.191 28.966 28.738 0.060 0.000 1.100 25 Q HN 0.601 nan 8.270 nan 0.000 0.509 26 T N 1.061 115.732 114.554 0.195 0.000 2.653 26 T HA -0.250 4.100 4.350 0.000 0.000 0.268 26 T C 1.855 176.718 174.700 0.271 0.000 1.035 26 T CA 1.948 64.241 62.100 0.322 0.000 1.154 26 T CB -0.040 68.967 68.868 0.231 0.000 0.862 26 T HN 0.264 nan 8.240 nan 0.000 0.441 27 R N 1.170 121.758 120.500 0.147 0.000 2.090 27 R HA -0.019 4.321 4.340 0.000 0.000 0.228 27 R C 2.434 178.614 176.300 -0.201 0.000 1.110 27 R CA 1.152 57.337 56.100 0.142 0.000 0.973 27 R CB -0.338 30.137 30.300 0.290 0.000 0.869 27 R HN 0.236 nan 8.270 nan 0.000 0.440 28 N N 0.415 118.704 118.700 -0.684 0.000 2.069 28 N HA -0.214 4.526 4.740 0.000 0.000 0.191 28 N C 1.852 177.230 175.510 -0.221 0.000 1.031 28 N CA 1.679 54.108 53.050 -1.035 0.000 0.852 28 N CB -0.734 37.345 38.487 -0.680 0.000 1.018 28 N HN 0.420 nan 8.380 nan 0.000 0.423 29 c N 0.755 119.394 118.600 0.064 0.000 2.436 29 c HA -0.082 4.488 4.570 0.000 0.000 0.277 29 c C 2.632 176.991 174.090 0.447 0.000 1.241 29 c CA 1.020 57.531 56.329 0.304 0.000 1.721 29 c CB -1.893 40.852 42.510 0.391 0.000 2.043 29 c HN 0.669 nan 8.230 nan 0.000 0.472 30 W N 1.092 122.537 121.300 0.242 0.000 2.317 30 W HA -0.237 4.423 4.660 0.000 0.000 0.318 30 W C 2.420 178.965 176.519 0.043 0.000 1.227 30 W CA 2.020 59.407 57.345 0.071 0.000 1.269 30 W CB -0.807 28.661 29.460 0.014 0.000 1.155 30 W HN 0.472 nan 8.180 nan 0.000 0.484 31 Q N 1.039 120.882 119.800 0.071 0.000 2.061 31 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 31 Q C 1.949 177.924 176.000 -0.042 0.000 0.984 31 Q CA 2.343 58.119 55.803 -0.045 0.000 0.846 31 Q CB -0.990 27.847 28.738 0.165 0.000 0.902 31 Q HN 0.261 nan 8.270 nan 0.000 0.421 32 N N -1.023 117.742 118.700 0.109 0.000 2.244 32 N HA -0.172 4.568 4.740 0.000 0.000 0.183 32 N C 1.546 177.179 175.510 0.206 0.000 1.016 32 N CA 1.213 54.404 53.050 0.234 0.000 0.866 32 N CB -0.250 38.439 38.487 0.337 0.000 0.980 32 N HN 0.372 nan 8.380 nan 0.000 0.430 33 Y N 1.825 122.097 120.300 -0.046 0.000 2.163 33 Y HA -0.043 4.507 4.550 0.000 0.000 0.288 33 Y C 2.320 178.076 175.900 -0.241 0.000 1.136 33 Y CA 1.083 58.985 58.100 -0.329 0.000 1.147 33 Y CB -0.381 37.895 38.460 -0.307 0.000 0.987 33 Y HN -0.073 nan 8.280 nan 0.000 0.509 34 L N -0.094 120.945 121.223 -0.306 0.000 1.976 34 L HA -0.268 4.072 4.340 0.000 0.000 0.209 34 L C 2.175 178.846 176.870 -0.331 0.000 1.071 34 L CA 1.772 56.361 54.840 -0.418 0.000 0.746 34 L CB -0.667 41.040 42.059 -0.586 0.000 0.890 34 L HN 0.205 nan 8.230 nan 0.000 0.432 35 D N -0.408 119.793 120.400 -0.333 0.000 2.133 35 D HA -0.265 4.375 4.640 0.000 0.000 0.195 35 D C 1.834 177.849 176.300 -0.474 0.000 0.997 35 D CA 1.409 55.106 54.000 -0.505 0.000 0.840 35 D CB -0.316 39.981 40.800 -0.839 0.000 0.947 35 D HN 0.241 nan 8.370 nan 0.000 0.452 36 F N 0.937 120.668 119.950 -0.366 0.000 2.102 36 F HA -0.175 4.352 4.527 0.000 0.000 0.298 36 F C 2.220 177.770 175.800 -0.417 0.000 1.105 36 F CA 1.688 59.537 58.000 -0.252 0.000 1.239 36 F CB -0.492 38.408 39.000 -0.167 0.000 0.991 36 F HN 0.037 nan 8.300 nan 0.000 0.474 37 H N -0.683 118.082 119.070 -0.508 0.000 2.524 37 H HA 0.067 4.623 4.556 0.000 0.000 0.282 37 H C 2.221 177.283 175.328 -0.444 0.000 1.016 37 H CA 1.134 56.846 56.048 -0.560 0.000 1.270 37 H CB -0.070 29.358 29.762 -0.558 0.000 1.394 37 H HN 0.229 nan 8.280 nan 0.000 0.568 38 R N -0.698 119.615 120.500 -0.312 0.000 2.062 38 R HA -0.067 4.273 4.340 0.000 0.000 0.226 38 R C 2.459 178.609 176.300 -0.249 0.000 1.125 38 R CA 1.133 57.090 56.100 -0.239 0.000 0.966 38 R CB -0.618 29.549 30.300 -0.221 0.000 0.861 38 R HN 0.346 nan 8.270 nan 0.000 0.433 39 c N 1.238 119.655 118.600 -0.305 0.000 2.442 39 c HA -0.116 4.454 4.570 0.000 0.000 0.279 39 c C 2.505 176.417 174.090 -0.296 0.000 1.237 39 c CA 1.136 57.319 56.329 -0.242 0.000 1.722 39 c CB -0.763 41.645 42.510 -0.170 0.000 2.056 39 c HN 0.543 nan 8.230 nan 0.000 0.469 40 E N 0.318 120.203 120.200 -0.525 0.000 2.187 40 E HA -0.327 4.023 4.350 0.000 0.000 0.199 40 E C 2.121 178.556 176.600 -0.274 0.000 1.004 40 E CA 1.847 57.951 56.400 -0.493 0.000 0.813 40 E CB -0.167 29.029 29.700 -0.840 0.000 0.736 40 E HN 0.752 nan 8.360 nan 0.000 0.468 41 K N 0.143 120.398 120.400 -0.242 0.000 2.007 41 K HA -0.081 4.239 4.320 0.000 0.000 0.206 41 K C 2.017 178.550 176.600 -0.112 0.000 1.047 41 K CA 1.331 57.529 56.287 -0.149 0.000 0.937 41 K CB -0.294 32.127 32.500 -0.132 0.000 0.718 41 K HN 0.111 nan 8.250 nan 0.000 0.438 42 A N 0.909 123.661 122.820 -0.112 0.000 1.940 42 A HA -0.155 4.165 4.320 0.000 0.000 0.219 42 A C 2.114 179.657 177.584 -0.068 0.000 1.176 42 A CA 1.756 53.745 52.037 -0.080 0.000 0.631 42 A CB -0.501 18.454 19.000 -0.075 0.000 0.814 42 A HN 0.351 nan 8.150 nan 0.000 0.446 43 M N -0.576 118.975 119.600 -0.081 0.000 2.123 43 M HA -0.060 4.420 4.480 0.000 0.000 0.263 43 M C 2.069 178.336 176.300 -0.055 0.000 1.069 43 M CA 1.935 57.197 55.300 -0.062 0.000 1.133 43 M CB -2.197 30.362 32.600 -0.067 0.000 1.356 43 M HN 0.349 nan 8.290 nan 0.000 0.415 44 T N 1.029 115.542 114.554 -0.069 0.000 2.977 44 T HA 0.028 4.378 4.350 0.000 0.000 0.271 44 T C 1.816 176.491 174.700 -0.042 0.000 1.105 44 T CA 1.192 63.261 62.100 -0.052 0.000 1.116 44 T CB -0.209 68.623 68.868 -0.058 0.000 0.878 44 T HN 0.444 nan 8.240 nan 0.000 0.509 45 A N 1.900 124.692 122.820 -0.046 0.000 1.864 45 A HA 0.091 4.411 4.320 0.000 0.000 0.213 45 A C 1.872 179.439 177.584 -0.029 0.000 1.266 45 A CA 0.455 52.470 52.037 -0.036 0.000 0.612 45 A CB -0.076 18.900 19.000 -0.041 0.000 0.940 45 A HN 0.175 nan 8.150 nan 0.000 0.463 46 K N 0.552 120.934 120.400 -0.030 0.000 2.668 46 K HA 0.122 4.442 4.320 0.000 0.000 0.204 46 K C 0.542 177.130 176.600 -0.020 0.000 1.016 46 K CA 0.642 56.915 56.287 -0.023 0.000 1.131 46 K CB -1.099 31.387 32.500 -0.023 0.000 0.891 46 K HN 0.832 nan 8.250 nan 0.000 0.499 47 G N 1.043 109.831 108.800 -0.020 0.000 2.381 47 G HA2 -0.194 3.766 3.960 0.000 0.000 0.281 47 G HA3 -0.194 3.766 3.960 0.000 0.000 0.281 47 G C 0.197 175.087 174.900 -0.015 0.000 0.984 47 G CA 0.192 45.282 45.100 -0.016 0.000 1.339 47 G HN 0.557 nan 8.290 nan 0.000 0.485 48 G N -0.392 108.397 108.800 -0.018 0.000 2.866 48 G HA2 0.634 4.595 3.960 0.000 0.000 0.289 48 G HA3 0.634 4.595 3.960 0.000 0.000 0.289 48 G C -1.570 173.321 174.900 -0.015 0.000 1.396 48 G CA -0.206 44.884 45.100 -0.016 0.000 0.848 48 G HN 0.376 nan 8.290 nan 0.000 0.515 49 D N -0.392 120.002 120.400 -0.010 0.000 2.280 49 D HA 0.368 5.008 4.640 0.000 0.000 0.236 49 D C 1.422 177.718 176.300 -0.006 0.000 1.082 49 D CA -0.497 53.500 54.000 -0.005 0.000 0.834 49 D CB 1.882 42.684 40.800 0.002 0.000 1.100 49 D HN -0.001 nan 8.370 nan 0.000 0.486 50 V N 3.084 122.992 119.914 -0.010 0.000 3.026 50 V HA -0.201 3.919 4.120 0.000 0.000 0.265 50 V C 2.331 178.445 176.094 0.034 0.000 1.121 50 V CA 1.815 64.105 62.300 -0.017 0.000 1.142 50 V CB -0.817 30.991 31.823 -0.024 0.000 0.730 50 V HN 0.705 nan 8.190 nan 0.000 0.503 51 S N 1.139 116.862 115.700 0.038 0.000 2.440 51 S HA -0.169 4.301 4.470 0.000 0.000 0.238 51 S C 1.924 176.562 174.600 0.063 0.000 1.010 51 S CA 1.589 59.820 58.200 0.053 0.000 0.972 51 S CB -0.734 62.486 63.200 0.032 0.000 0.774 51 S HN 0.644 nan 8.310 nan 0.000 0.501 52 V N -0.668 119.277 119.914 0.052 0.000 2.667 52 V HA -0.012 4.108 4.120 0.000 0.000 0.252 52 V C 2.242 178.403 176.094 0.112 0.000 1.065 52 V CA 0.991 63.327 62.300 0.060 0.000 1.083 52 V CB -1.836 30.011 31.823 0.040 0.000 0.692 52 V HN 0.671 nan 8.190 nan 0.000 0.468 53 c N 0.538 119.221 118.600 0.138 0.000 2.576 53 c HA 0.137 4.707 4.570 0.000 0.000 0.267 53 c C 2.474 176.814 174.090 0.418 0.000 1.364 53 c CA 0.500 56.988 56.329 0.266 0.000 1.723 53 c CB -0.966 41.548 42.510 0.007 0.000 1.778 53 c HN 0.723 nan 8.230 nan 0.000 0.572 54 E N 1.467 121.816 120.200 0.248 0.000 2.114 54 E HA -0.244 4.106 4.350 0.000 0.000 0.199 54 E C 1.942 178.561 176.600 0.033 0.000 1.008 54 E CA 1.689 58.169 56.400 0.133 0.000 0.810 54 E CB -0.505 29.229 29.700 0.058 0.000 0.739 54 E HN 0.757 nan 8.360 nan 0.000 0.456 55 W N 0.436 121.646 121.300 -0.149 0.000 2.315 55 W HA -0.318 4.342 4.660 0.000 0.000 0.323 55 W C 1.627 178.015 176.519 -0.218 0.000 1.233 55 W CA 2.096 59.276 57.345 -0.274 0.000 1.267 55 W CB -0.908 28.308 29.460 -0.406 0.000 1.160 55 W HN 0.225 nan 8.180 nan 0.000 0.474 56 Y N 0.280 120.676 120.300 0.160 0.000 2.315 56 Y HA -0.219 4.331 4.550 0.000 0.000 0.288 56 Y C 2.851 178.762 175.900 0.019 0.000 1.154 56 Y CA 2.028 60.207 58.100 0.132 0.000 1.229 56 Y CB -0.947 37.714 38.460 0.336 0.000 0.980 56 Y HN -0.017 nan 8.280 nan 0.000 0.540 57 R N 0.332 120.789 120.500 -0.072 0.000 2.073 57 R HA -0.105 4.235 4.340 0.000 0.000 0.229 57 R C 2.233 178.080 176.300 -0.756 0.000 1.120 57 R CA 0.739 56.452 56.100 -0.647 0.000 0.967 57 R CB 0.090 29.792 30.300 -0.996 0.000 0.862 57 R HN 0.133 nan 8.270 nan 0.000 0.436 58 R N 0.278 120.375 120.500 -0.670 0.000 2.070 58 R HA -0.082 4.258 4.340 0.000 0.000 0.233 58 R C 2.316 178.210 176.300 -0.677 0.000 1.137 58 R CA 1.201 56.789 56.100 -0.853 0.000 0.945 58 R CB -1.139 28.320 30.300 -1.401 0.000 0.845 58 R HN 0.135 nan 8.270 nan 0.000 0.430 59 V N 1.414 120.949 119.914 -0.633 0.000 2.231 59 V HA -0.299 3.821 4.120 0.000 0.000 0.248 59 V C 2.350 178.399 176.094 -0.076 0.000 1.054 59 V CA 2.239 64.376 62.300 -0.272 0.000 1.015 59 V CB -0.889 30.776 31.823 -0.264 0.000 0.638 59 V HN 0.405 nan 8.190 nan 0.000 0.444 60 Y N 0.798 121.079 120.300 -0.032 0.000 2.333 60 Y HA -0.110 4.440 4.550 0.000 0.000 0.290 60 Y C 2.234 178.167 175.900 0.054 0.000 1.144 60 Y CA 1.309 59.465 58.100 0.093 0.000 1.228 60 Y CB -0.635 37.968 38.460 0.238 0.000 0.985 60 Y HN 0.095 nan 8.280 nan 0.000 0.542 61 K N 0.395 120.422 120.400 -0.622 0.000 2.057 61 K HA -0.107 4.213 4.320 0.000 0.000 0.206 61 K C 2.287 178.775 176.600 -0.188 0.000 1.050 61 K CA 1.392 57.389 56.287 -0.483 0.000 0.935 61 K CB -0.207 31.971 32.500 -0.536 0.000 0.715 61 K HN 0.372 nan 8.250 nan 0.000 0.439 62 S N 1.523 117.146 115.700 -0.129 0.000 2.348 62 S HA -0.093 4.377 4.470 0.000 0.000 0.221 62 S C 2.024 176.600 174.600 -0.040 0.000 1.033 62 S CA 1.196 59.372 58.200 -0.040 0.000 1.010 62 S CB -0.188 63.037 63.200 0.041 0.000 0.891 62 S HN 0.183 nan 8.310 nan 0.000 0.442 63 L N 0.562 121.779 121.223 -0.010 0.000 2.162 63 L HA 0.071 4.411 4.340 0.000 0.000 0.205 63 L C 0.728 177.566 176.870 -0.053 0.000 1.086 63 L CA 0.067 54.900 54.840 -0.012 0.000 0.778 63 L CB -0.519 41.563 42.059 0.037 0.000 0.928 63 L HN 0.264 nan 8.230 nan 0.000 0.446 64 c N 1.207 119.826 118.600 0.031 0.000 2.585 64 c HA 0.294 4.864 4.570 0.000 0.000 0.406 64 c C -1.796 172.155 174.090 -0.231 0.000 1.312 64 c CA -1.377 54.929 56.329 -0.038 0.000 1.924 64 c CB -0.262 42.426 42.510 0.297 0.000 2.578 64 c HN 0.080 nan 8.230 nan 0.000 0.580 65 P HA 0.152 nan 4.420 nan 0.000 0.268 65 P C 0.845 177.956 177.300 -0.314 0.000 1.205 65 P CA 0.111 62.879 63.100 -0.553 0.000 0.771 65 P CB 0.401 31.470 31.700 -1.051 0.000 0.858 66 I N 1.468 121.929 120.570 -0.181 0.000 2.194 66 I HA -0.345 3.825 4.170 0.000 0.000 0.246 66 I C 2.163 178.240 176.117 -0.066 0.000 1.093 66 I CA 2.273 63.523 61.300 -0.083 0.000 1.355 66 I CB -0.663 37.301 38.000 -0.061 0.000 1.046 66 I HN 0.414 nan 8.210 nan 0.000 0.413 67 S N -0.271 115.382 115.700 -0.077 0.000 2.419 67 S HA -0.181 4.289 4.470 0.000 0.000 0.233 67 S C 1.628 176.216 174.600 -0.019 0.000 1.016 67 S CA 0.646 58.834 58.200 -0.020 0.000 0.974 67 S CB -0.640 62.572 63.200 0.020 0.000 0.786 67 S HN 0.456 nan 8.310 nan 0.000 0.492 68 W N 1.749 122.792 121.300 -0.428 0.000 2.407 68 W HA 0.182 4.842 4.660 0.000 0.000 0.305 68 W C 2.598 178.506 176.519 -1.019 0.000 1.196 68 W CA -0.418 56.383 57.345 -0.907 0.000 1.311 68 W CB -1.343 27.462 29.460 -1.091 0.000 1.135 68 W HN 0.136 nan 8.180 nan 0.000 0.514 69 V N 0.170 119.919 119.914 -0.276 0.000 2.287 69 V HA -0.331 3.789 4.120 0.000 0.000 0.248 69 V C 2.502 178.642 176.094 0.076 0.000 1.053 69 V CA 2.334 64.641 62.300 0.012 0.000 1.027 69 V CB -1.508 30.486 31.823 0.285 0.000 0.646 69 V HN 0.263 nan 8.190 nan 0.000 0.447 70 S N -0.582 115.136 115.700 0.031 0.000 2.359 70 S HA -0.261 4.209 4.470 0.000 0.000 0.224 70 S C 2.101 176.733 174.600 0.054 0.000 1.035 70 S CA 2.531 60.765 58.200 0.056 0.000 1.018 70 S CB -0.494 62.723 63.200 0.028 0.000 0.876 70 S HN 0.658 nan 8.310 nan 0.000 0.448 71 T N 0.948 115.489 114.554 -0.022 0.000 2.746 71 T HA -0.087 4.263 4.350 0.000 0.000 0.267 71 T C 1.327 176.126 174.700 0.165 0.000 1.039 71 T CA 1.431 63.533 62.100 0.003 0.000 1.142 71 T CB -0.375 68.419 68.868 -0.123 0.000 0.866 71 T HN 0.549 nan 8.240 nan 0.000 0.444 72 W N 1.899 123.248 121.300 0.082 0.000 2.381 72 W HA 0.009 4.669 4.660 0.000 0.000 0.301 72 W C 2.043 178.606 176.519 0.073 0.000 1.205 72 W CA 0.213 57.641 57.345 0.138 0.000 1.285 72 W CB -1.117 28.248 29.460 -0.158 0.000 1.133 72 W HN 0.317 nan 8.180 nan 0.000 0.521 73 D N 0.167 120.742 120.400 0.292 0.000 2.097 73 D HA -0.161 4.479 4.640 0.000 0.000 0.195 73 D C 1.503 177.873 176.300 0.116 0.000 0.989 73 D CA 1.645 55.743 54.000 0.163 0.000 0.827 73 D CB -0.632 40.278 40.800 0.183 0.000 0.966 73 D HN 0.058 nan 8.370 nan 0.000 0.456 74 D N 0.320 120.799 120.400 0.132 0.000 2.149 74 D HA -0.110 4.530 4.640 0.000 0.000 0.198 74 D C 2.142 178.515 176.300 0.122 0.000 0.990 74 D CA 0.747 54.810 54.000 0.106 0.000 0.839 74 D CB -0.114 40.741 40.800 0.092 0.000 0.948 74 D HN 0.189 nan 8.370 nan 0.000 0.460 75 R N -0.036 120.578 120.500 0.190 0.000 2.119 75 R HA 0.149 4.489 4.340 0.000 0.000 0.222 75 R C 2.349 178.777 176.300 0.214 0.000 1.088 75 R CA 0.440 56.679 56.100 0.232 0.000 0.984 75 R CB 0.098 30.611 30.300 0.355 0.000 0.884 75 R HN 0.094 nan 8.270 nan 0.000 0.447 76 R N 0.263 120.839 120.500 0.127 0.000 2.096 76 R HA -0.056 4.284 4.340 0.000 0.000 0.235 76 R C 2.230 178.545 176.300 0.026 0.000 1.127 76 R CA 1.389 57.487 56.100 -0.003 0.000 0.968 76 R CB -0.259 29.879 30.300 -0.270 0.000 0.861 76 R HN 0.193 nan 8.270 nan 0.000 0.440 77 A N 1.003 123.845 122.820 0.036 0.000 1.898 77 A HA -0.187 4.133 4.320 0.000 0.000 0.216 77 A C 1.965 179.578 177.584 0.048 0.000 1.181 77 A CA 1.269 53.328 52.037 0.038 0.000 0.620 77 A CB -0.348 18.678 19.000 0.043 0.000 0.819 77 A HN 0.367 nan 8.150 nan 0.000 0.442 78 E N -1.157 119.083 120.200 0.066 0.000 2.347 78 E HA 0.084 4.434 4.350 0.000 0.000 0.196 78 E C 1.214 177.852 176.600 0.064 0.000 1.008 78 E CA 0.736 57.174 56.400 0.063 0.000 0.852 78 E CB -0.226 29.517 29.700 0.072 0.000 0.783 78 E HN 0.736 nan 8.360 nan 0.000 0.505 79 G N 0.457 109.305 108.800 0.079 0.000 2.175 79 G HA2 -0.300 3.660 3.960 0.000 0.000 0.244 79 G HA3 -0.300 3.660 3.960 0.000 0.000 0.244 79 G C 0.881 175.839 174.900 0.097 0.000 0.982 79 G CA 0.780 45.926 45.100 0.078 0.000 0.641 79 G HN 0.431 nan 8.290 nan 0.000 0.527 80 T N -2.036 112.589 114.554 0.119 0.000 3.186 80 T HA 0.530 4.880 4.350 0.000 0.000 0.257 80 T C 0.545 175.337 174.700 0.152 0.000 1.029 80 T CA -0.262 61.903 62.100 0.108 0.000 0.916 80 T CB 0.004 68.920 68.868 0.080 0.000 1.041 80 T HN 0.633 nan 8.240 nan 0.000 0.562 81 F N 4.832 124.810 119.950 0.047 0.000 2.502 81 F HA 0.316 4.843 4.527 0.000 0.000 0.371 81 F C -0.806 175.024 175.800 0.049 0.000 1.083 81 F CA -2.596 55.440 58.000 0.060 0.000 1.174 81 F CB 1.177 40.201 39.000 0.041 0.000 1.096 81 F HN -0.011 nan 8.300 nan 0.000 0.545 82 P HA 0.010 nan 4.420 nan 0.000 0.221 82 P C 0.589 177.711 177.300 -0.296 0.000 1.150 82 P CA 0.585 63.495 63.100 -0.316 0.000 0.800 82 P CB -0.093 31.430 31.700 -0.295 0.000 0.787 83 G N 0.769 109.203 108.800 -0.610 0.000 2.527 83 G HA2 0.122 4.082 3.960 0.000 0.000 0.248 83 G HA3 0.122 4.082 3.960 0.000 0.000 0.248 83 G C -0.528 174.416 174.900 0.074 0.000 1.231 83 G CA -0.415 44.596 45.100 -0.149 0.000 0.838 83 G HN 0.069 nan 8.290 nan 0.000 0.570 84 K N 1.010 121.446 120.400 0.061 0.000 2.285 84 K HA 0.426 4.746 4.320 0.000 0.000 0.286 84 K C -0.132 176.485 176.600 0.028 0.000 1.072 84 K CA -0.039 56.277 56.287 0.048 0.000 0.913 84 K CB 0.419 32.929 32.500 0.017 0.000 1.067 84 K HN 0.343 nan 8.250 nan 0.000 0.479 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 61.281 61.300 -0.031 0.000 1.566 85 I CB 0.000 37.959 38.000 -0.067 0.000 1.214 85 I HN 0.000 nan 8.210 nan 0.000 0.494