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_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 0.000 176.610 176.600 0.017 0.000 0.988 7 K CA 0.000 56.296 56.287 0.015 0.000 0.838 7 K CB 0.000 32.503 32.500 0.005 0.000 1.064 8 I N 0.800 121.378 120.570 0.014 0.000 5.508 8 I HA -0.367 3.803 4.170 -0.000 0.000 0.174 8 I C 0.669 176.809 176.117 0.037 0.000 1.811 8 I CA 1.463 62.764 61.300 0.002 0.000 1.866 8 I CB -0.647 37.332 38.000 -0.035 0.000 3.340 8 I HN 0.625 nan 8.210 nan 0.000 0.193 9 K N 0.380 120.830 120.400 0.084 0.000 3.844 9 K HA 0.465 4.785 4.320 -0.000 0.000 0.187 9 K C 1.209 177.914 176.600 0.176 0.000 1.145 9 K CA 0.776 57.168 56.287 0.175 0.000 1.712 9 K CB -0.010 32.580 32.500 0.150 0.000 2.385 9 K HN 0.196 nan 8.250 nan 0.000 0.570 10 N N -1.178 117.621 118.700 0.164 0.000 2.869 10 N HA -0.241 4.499 4.740 -0.000 0.000 0.249 10 N C -1.505 174.116 175.510 0.186 0.000 1.104 10 N CA 0.556 53.688 53.050 0.136 0.000 0.760 10 N CB -1.988 36.553 38.487 0.090 0.000 1.108 10 N HN 0.431 nan 8.380 nan 0.000 0.555 11 Y N 1.479 121.832 120.300 0.088 0.000 2.881 11 Y HA -0.071 4.479 4.550 -0.000 0.000 0.335 11 Y C 1.689 177.602 175.900 0.021 0.000 1.263 11 Y CA 1.394 59.540 58.100 0.076 0.000 1.572 11 Y CB 0.484 38.954 38.460 0.018 0.000 1.237 11 Y HN 0.287 nan 8.280 nan 0.000 0.568 12 Q N 2.487 122.142 119.800 -0.240 0.000 2.252 12 Q HA 0.118 4.458 4.340 -0.000 0.000 0.195 12 Q C 0.152 175.879 176.000 -0.454 0.000 0.974 12 Q CA 1.062 56.738 55.803 -0.211 0.000 0.846 12 Q CB 0.574 29.227 28.738 -0.141 0.000 0.943 12 Q HN 0.710 nan 8.270 nan 0.000 0.516 13 T N -1.447 112.668 114.554 -0.732 0.000 2.762 13 T HA 0.575 4.925 4.350 -0.000 0.000 0.301 13 T C -1.804 172.450 174.700 -0.744 0.000 1.299 13 T CA -0.377 61.301 62.100 -0.703 0.000 1.005 13 T CB 1.368 70.088 68.868 -0.247 0.000 1.377 13 T HN 0.230 nan 8.240 nan 0.000 0.504 14 A N 3.712 126.339 122.820 -0.321 0.000 2.522 14 A HA 0.510 4.830 4.320 -0.000 0.000 0.256 14 A C -1.954 175.647 177.584 0.029 0.000 1.086 14 A CA -0.597 51.398 52.037 -0.071 0.000 0.763 14 A CB -0.587 18.441 19.000 0.047 0.000 1.024 14 A HN 0.610 nan 8.150 nan 0.000 0.502 15 P HA 0.208 nan 4.420 nan 0.000 0.276 15 P C -0.113 177.324 177.300 0.229 0.000 1.244 15 P CA -0.461 62.759 63.100 0.199 0.000 0.801 15 P CB 0.440 32.298 31.700 0.263 0.000 1.006 16 F N 1.685 121.707 119.950 0.119 0.000 2.629 16 F HA 0.007 4.534 4.527 -0.000 0.000 0.377 16 F C 0.318 176.217 175.800 0.165 0.000 1.101 16 F CA 0.468 58.544 58.000 0.127 0.000 1.301 16 F CB 0.215 39.269 39.000 0.090 0.000 1.062 16 F HN 0.173 nan 8.300 nan 0.000 0.583 17 D N 4.282 124.227 120.400 -0.758 0.000 2.440 17 D HA 0.107 4.747 4.640 -0.000 0.000 0.239 17 D C 0.821 176.536 176.300 -0.975 0.000 1.084 17 D CA 0.049 53.722 54.000 -0.544 0.000 0.843 17 D CB 1.752 42.571 40.800 0.031 0.000 1.097 17 D HN 0.624 nan 8.370 nan 0.000 0.531 18 S N 4.017 119.243 115.700 -0.789 0.000 2.440 18 S HA -0.224 4.246 4.470 -0.000 0.000 0.240 18 S C 1.504 175.937 174.600 -0.279 0.000 1.014 18 S CA 0.842 58.809 58.200 -0.389 0.000 0.980 18 S CB -0.130 63.035 63.200 -0.059 0.000 0.775 18 S HN 0.551 nan 8.310 nan 0.000 0.499 19 R N -0.223 120.025 120.500 -0.420 0.000 2.236 19 R HA 0.195 4.535 4.340 -0.000 0.000 0.208 19 R C -0.305 175.532 176.300 -0.772 0.000 1.036 19 R CA 0.752 56.468 56.100 -0.639 0.000 1.001 19 R CB -0.111 29.609 30.300 -0.967 0.000 0.896 19 R HN 0.547 nan 8.270 nan 0.000 0.464 20 F N 0.555 120.468 119.950 -0.061 0.000 2.710 20 F HA 0.291 4.818 4.527 -0.000 0.000 0.345 20 F C -1.831 173.989 175.800 0.034 0.000 1.362 20 F CA -1.867 56.139 58.000 0.011 0.000 1.175 20 F CB 1.794 40.816 39.000 0.035 0.000 1.561 20 F HN -0.162 nan 8.300 nan 0.000 0.593 21 P HA 0.057 nan 4.420 nan 0.000 0.255 21 P C -0.416 177.066 177.300 0.302 0.000 1.248 21 P CA 0.512 63.849 63.100 0.396 0.000 0.807 21 P CB 0.496 32.419 31.700 0.373 0.000 1.150 22 N N -0.040 118.798 118.700 0.231 0.000 2.563 22 N HA 0.164 4.904 4.740 -0.000 0.000 0.288 22 N C 1.295 176.897 175.510 0.154 0.000 1.246 22 N CA -0.606 52.546 53.050 0.170 0.000 0.946 22 N CB 0.632 39.202 38.487 0.139 0.000 1.213 22 N HN -0.055 nan 8.380 nan 0.000 0.578 23 Q N -0.166 119.702 119.800 0.115 0.000 2.170 23 Q HA -0.088 4.252 4.340 -0.000 0.000 0.203 23 Q C -0.045 176.012 176.000 0.096 0.000 0.976 23 Q CA 1.000 56.860 55.803 0.095 0.000 0.858 23 Q CB -0.131 28.650 28.738 0.071 0.000 0.907 23 Q HN 0.365 nan 8.270 nan 0.000 0.433 24 N N 1.009 119.773 118.700 0.106 0.000 2.415 24 N HA -0.023 4.717 4.740 -0.000 0.000 0.246 24 N C -0.029 175.553 175.510 0.121 0.000 1.078 24 N CA 0.206 53.320 53.050 0.106 0.000 0.942 24 N CB 0.834 39.381 38.487 0.100 0.000 1.140 24 N HN 0.016 nan 8.380 nan 0.000 0.501 25 Q N 1.961 121.819 119.800 0.096 0.000 2.247 25 Q HA 0.091 4.431 4.340 -0.000 0.000 0.204 25 Q C 0.882 176.910 176.000 0.046 0.000 0.872 25 Q CA 0.128 55.963 55.803 0.054 0.000 0.951 25 Q CB 0.234 28.997 28.738 0.041 0.000 1.099 25 Q HN 0.623 nan 8.270 nan 0.000 0.501 26 T N 0.833 115.469 114.554 0.136 0.000 2.699 26 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 26 T C 1.814 176.646 174.700 0.219 0.000 1.036 26 T CA 1.566 63.828 62.100 0.270 0.000 1.147 26 T CB -0.000 69.028 68.868 0.267 0.000 0.862 26 T HN 0.288 nan 8.240 nan 0.000 0.446 27 R N 0.749 121.295 120.500 0.076 0.000 2.115 27 R HA -0.029 4.311 4.340 -0.000 0.000 0.226 27 R C 2.478 178.596 176.300 -0.302 0.000 1.100 27 R CA 0.853 56.984 56.100 0.053 0.000 0.980 27 R CB -0.167 30.234 30.300 0.168 0.000 0.875 27 R HN 0.232 nan 8.270 nan 0.000 0.445 28 N N 0.784 119.004 118.700 -0.800 0.000 2.043 28 N HA -0.218 4.522 4.740 -0.000 0.000 0.193 28 N C 1.914 177.264 175.510 -0.267 0.000 1.037 28 N CA 1.724 54.089 53.050 -1.141 0.000 0.851 28 N CB -0.748 37.324 38.487 -0.693 0.000 1.027 28 N HN 0.356 nan 8.380 nan 0.000 0.422 29 c N 1.062 119.664 118.600 0.002 0.000 2.413 29 c HA -0.112 4.458 4.570 -0.000 0.000 0.278 29 c C 2.664 176.984 174.090 0.385 0.000 1.224 29 c CA 1.275 57.748 56.329 0.241 0.000 1.732 29 c CB -1.949 40.750 42.510 0.314 0.000 2.050 29 c HN 0.689 nan 8.230 nan 0.000 0.463 30 W N 1.149 122.580 121.300 0.218 0.000 2.338 30 W HA -0.188 4.472 4.660 -0.000 0.000 0.304 30 W C 2.339 178.885 176.519 0.045 0.000 1.212 30 W CA 2.045 59.447 57.345 0.094 0.000 1.264 30 W CB -0.856 28.620 29.460 0.026 0.000 1.142 30 W HN 0.503 nan 8.180 nan 0.000 0.512 31 Q N 1.139 120.995 119.800 0.093 0.000 2.050 31 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 31 Q C 1.944 177.915 176.000 -0.048 0.000 0.980 31 Q CA 2.227 58.026 55.803 -0.006 0.000 0.840 31 Q CB -0.991 27.874 28.738 0.211 0.000 0.898 31 Q HN 0.228 nan 8.270 nan 0.000 0.424 32 N N -0.933 117.810 118.700 0.072 0.000 2.244 32 N HA -0.167 4.573 4.740 -0.000 0.000 0.183 32 N C 1.529 177.138 175.510 0.166 0.000 1.016 32 N CA 1.163 54.298 53.050 0.141 0.000 0.866 32 N CB -0.262 38.389 38.487 0.273 0.000 0.980 32 N HN 0.384 nan 8.380 nan 0.000 0.430 33 Y N 1.756 122.015 120.300 -0.069 0.000 2.163 33 Y HA -0.053 4.497 4.550 -0.000 0.000 0.288 33 Y C 2.285 178.049 175.900 -0.227 0.000 1.136 33 Y CA 1.152 59.057 58.100 -0.326 0.000 1.147 33 Y CB -0.293 37.962 38.460 -0.341 0.000 0.987 33 Y HN -0.078 nan 8.280 nan 0.000 0.509 34 L N -0.139 120.955 121.223 -0.215 0.000 1.994 34 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 34 L C 2.171 178.901 176.870 -0.234 0.000 1.071 34 L CA 1.565 56.216 54.840 -0.314 0.000 0.745 34 L CB -0.679 41.074 42.059 -0.510 0.000 0.892 34 L HN 0.187 nan 8.230 nan 0.000 0.431 35 D N -0.236 120.006 120.400 -0.264 0.000 2.116 35 D HA -0.260 4.380 4.640 -0.000 0.000 0.193 35 D C 1.879 178.025 176.300 -0.257 0.000 0.998 35 D CA 1.452 55.209 54.000 -0.404 0.000 0.836 35 D CB -0.272 40.015 40.800 -0.855 0.000 0.951 35 D HN 0.245 nan 8.370 nan 0.000 0.449 36 F N 0.844 120.665 119.950 -0.214 0.000 2.102 36 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 36 F C 2.241 177.885 175.800 -0.259 0.000 1.105 36 F CA 1.677 59.631 58.000 -0.077 0.000 1.239 36 F CB -0.427 38.558 39.000 -0.025 0.000 0.991 36 F HN 0.037 nan 8.300 nan 0.000 0.474 37 H N -0.657 118.227 119.070 -0.309 0.000 2.524 37 H HA 0.071 4.627 4.556 -0.000 0.000 0.282 37 H C 2.208 177.326 175.328 -0.350 0.000 1.016 37 H CA 1.117 56.898 56.048 -0.445 0.000 1.270 37 H CB -0.053 29.437 29.762 -0.454 0.000 1.394 37 H HN 0.226 nan 8.280 nan 0.000 0.568 38 R N -0.662 119.726 120.500 -0.186 0.000 2.062 38 R HA -0.072 4.268 4.340 -0.000 0.000 0.226 38 R C 2.466 178.676 176.300 -0.149 0.000 1.125 38 R CA 1.105 57.120 56.100 -0.141 0.000 0.966 38 R CB -0.583 29.644 30.300 -0.122 0.000 0.861 38 R HN 0.353 nan 8.270 nan 0.000 0.433 39 c N 1.226 119.728 118.600 -0.163 0.000 2.442 39 c HA -0.126 4.444 4.570 -0.000 0.000 0.279 39 c C 2.488 176.449 174.090 -0.215 0.000 1.237 39 c CA 1.190 57.449 56.329 -0.115 0.000 1.722 39 c CB -0.769 41.748 42.510 0.012 0.000 2.056 39 c HN 0.542 nan 8.230 nan 0.000 0.469 40 E N 0.181 120.118 120.200 -0.438 0.000 2.171 40 E HA -0.297 4.053 4.350 -0.000 0.000 0.197 40 E C 2.250 178.701 176.600 -0.247 0.000 0.997 40 E CA 1.541 57.666 56.400 -0.457 0.000 0.810 40 E CB -0.209 29.002 29.700 -0.816 0.000 0.738 40 E HN 0.691 nan 8.360 nan 0.000 0.467 41 K N -0.264 120.015 120.400 -0.200 0.000 2.007 41 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 41 K C 2.098 178.646 176.600 -0.086 0.000 1.047 41 K CA 0.988 57.204 56.287 -0.118 0.000 0.937 41 K CB -0.146 32.296 32.500 -0.096 0.000 0.718 41 K HN 0.128 nan 8.250 nan 0.000 0.438 42 A N 1.230 124.002 122.820 -0.081 0.000 1.908 42 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 42 A C 2.094 179.648 177.584 -0.050 0.000 1.181 42 A CA 1.596 53.600 52.037 -0.054 0.000 0.627 42 A CB -0.397 18.577 19.000 -0.043 0.000 0.818 42 A HN 0.261 nan 8.150 nan 0.000 0.445 43 M N -0.691 118.870 119.600 -0.064 0.000 2.077 43 M HA -0.072 4.408 4.480 -0.000 0.000 0.261 43 M C 2.111 178.381 176.300 -0.050 0.000 1.070 43 M CA 1.966 57.234 55.300 -0.053 0.000 1.125 43 M CB -2.183 30.379 32.600 -0.063 0.000 1.339 43 M HN 0.341 nan 8.290 nan 0.000 0.409 44 T N 1.043 115.559 114.554 -0.064 0.000 2.977 44 T HA 0.026 4.376 4.350 -0.000 0.000 0.271 44 T C 1.756 176.434 174.700 -0.037 0.000 1.105 44 T CA 1.156 63.226 62.100 -0.050 0.000 1.116 44 T CB -0.174 68.660 68.868 -0.057 0.000 0.878 44 T HN 0.450 nan 8.240 nan 0.000 0.509 45 A N 1.621 124.417 122.820 -0.039 0.000 1.864 45 A HA 0.106 4.426 4.320 -0.000 0.000 0.213 45 A C 1.881 179.451 177.584 -0.023 0.000 1.266 45 A CA 0.479 52.498 52.037 -0.029 0.000 0.612 45 A CB -0.086 18.896 19.000 -0.031 0.000 0.940 45 A HN 0.134 nan 8.150 nan 0.000 0.463 46 K N 0.580 120.966 120.400 -0.023 0.000 2.668 46 K HA 0.114 4.434 4.320 -0.000 0.000 0.204 46 K C 0.572 177.163 176.600 -0.016 0.000 1.016 46 K CA 0.604 56.880 56.287 -0.018 0.000 1.131 46 K CB -1.213 31.277 32.500 -0.017 0.000 0.891 46 K HN 0.849 nan 8.250 nan 0.000 0.499 47 G N 0.877 109.666 108.800 -0.018 0.000 2.387 47 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.270 47 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.270 47 G C 0.222 175.113 174.900 -0.016 0.000 0.957 47 G CA 0.220 45.311 45.100 -0.016 0.000 1.352 47 G HN 0.554 nan 8.290 nan 0.000 0.457 48 G N -0.323 108.466 108.800 -0.019 0.000 2.827 48 G HA2 0.642 4.602 3.960 -0.000 0.000 0.296 48 G HA3 0.642 4.602 3.960 -0.000 0.000 0.296 48 G C -1.584 173.303 174.900 -0.021 0.000 1.362 48 G CA -0.133 44.956 45.100 -0.019 0.000 0.809 48 G HN 0.418 nan 8.290 nan 0.000 0.522 49 D N -0.577 119.812 120.400 -0.018 0.000 2.233 49 D HA 0.396 5.036 4.640 -0.000 0.000 0.240 49 D C 1.439 177.725 176.300 -0.022 0.000 1.074 49 D CA -0.505 53.484 54.000 -0.017 0.000 0.838 49 D CB 1.925 42.719 40.800 -0.010 0.000 1.124 49 D HN 0.015 nan 8.370 nan 0.000 0.475 50 V N 3.039 122.936 119.914 -0.028 0.000 2.720 50 V HA -0.213 3.907 4.120 -0.000 0.000 0.256 50 V C 2.352 178.446 176.094 -0.000 0.000 1.082 50 V CA 1.932 64.207 62.300 -0.042 0.000 1.101 50 V CB -0.780 31.017 31.823 -0.044 0.000 0.693 50 V HN 0.730 nan 8.190 nan 0.000 0.479 51 S N 1.104 116.810 115.700 0.009 0.000 2.465 51 S HA -0.154 4.316 4.470 -0.000 0.000 0.241 51 S C 1.899 176.512 174.600 0.020 0.000 1.000 51 S CA 1.598 59.811 58.200 0.021 0.000 0.964 51 S CB -0.632 62.574 63.200 0.009 0.000 0.763 51 S HN 0.649 nan 8.310 nan 0.000 0.512 52 V N -0.893 119.025 119.914 0.007 0.000 2.809 52 V HA 0.018 4.138 4.120 -0.000 0.000 0.256 52 V C 2.256 178.353 176.094 0.005 0.000 1.080 52 V CA 0.962 63.261 62.300 -0.002 0.000 1.102 52 V CB -1.795 30.023 31.823 -0.008 0.000 0.705 52 V HN 0.665 nan 8.190 nan 0.000 0.475 53 c N 0.363 118.990 118.600 0.045 0.000 2.522 53 c HA 0.108 4.678 4.570 -0.000 0.000 0.271 53 c C 2.510 176.764 174.090 0.272 0.000 1.425 53 c CA 0.636 57.049 56.329 0.141 0.000 1.751 53 c CB -0.873 41.629 42.510 -0.013 0.000 1.775 53 c HN 0.705 nan 8.230 nan 0.000 0.557 54 E N 1.087 121.375 120.200 0.147 0.000 2.147 54 E HA -0.231 4.119 4.350 -0.000 0.000 0.199 54 E C 1.929 178.507 176.600 -0.036 0.000 1.005 54 E CA 1.497 57.934 56.400 0.062 0.000 0.810 54 E CB -0.422 29.285 29.700 0.011 0.000 0.736 54 E HN 0.770 nan 8.360 nan 0.000 0.460 55 W N 0.321 121.489 121.300 -0.221 0.000 2.315 55 W HA -0.313 4.347 4.660 -0.000 0.000 0.323 55 W C 1.624 178.053 176.519 -0.150 0.000 1.233 55 W CA 2.013 59.200 57.345 -0.262 0.000 1.267 55 W CB -0.860 28.375 29.460 -0.375 0.000 1.160 55 W HN 0.224 nan 8.180 nan 0.000 0.474 56 Y N 0.081 120.452 120.300 0.118 0.000 2.256 56 Y HA -0.271 4.279 4.550 -0.000 0.000 0.288 56 Y C 2.852 178.692 175.900 -0.100 0.000 1.155 56 Y CA 1.653 59.804 58.100 0.086 0.000 1.203 56 Y CB -0.811 37.833 38.460 0.308 0.000 0.980 56 Y HN -0.014 nan 8.280 nan 0.000 0.530 57 R N 0.428 120.801 120.500 -0.212 0.000 2.073 57 R HA -0.108 4.232 4.340 -0.000 0.000 0.229 57 R C 2.260 178.024 176.300 -0.893 0.000 1.120 57 R CA 0.772 56.342 56.100 -0.883 0.000 0.967 57 R CB 0.082 29.695 30.300 -1.144 0.000 0.862 57 R HN 0.139 nan 8.270 nan 0.000 0.436 58 R N 0.196 120.252 120.500 -0.740 0.000 2.066 58 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 58 R C 2.304 178.208 176.300 -0.659 0.000 1.131 58 R CA 1.113 56.681 56.100 -0.887 0.000 0.955 58 R CB -1.043 28.395 30.300 -1.437 0.000 0.851 58 R HN 0.141 nan 8.270 nan 0.000 0.432 59 V N 1.481 121.048 119.914 -0.578 0.000 2.233 59 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 59 V C 2.355 178.420 176.094 -0.049 0.000 1.050 59 V CA 2.196 64.361 62.300 -0.224 0.000 1.010 59 V CB -0.924 30.786 31.823 -0.189 0.000 0.637 59 V HN 0.360 nan 8.190 nan 0.000 0.444 60 Y N 0.808 121.079 120.300 -0.048 0.000 2.333 60 Y HA -0.078 4.472 4.550 -0.000 0.000 0.290 60 Y C 2.207 178.122 175.900 0.025 0.000 1.144 60 Y CA 1.151 59.285 58.100 0.057 0.000 1.228 60 Y CB -0.632 37.928 38.460 0.167 0.000 0.985 60 Y HN 0.048 nan 8.280 nan 0.000 0.542 61 K N 0.379 120.484 120.400 -0.493 0.000 2.103 61 K HA -0.060 4.260 4.320 -0.000 0.000 0.204 61 K C 2.263 178.784 176.600 -0.133 0.000 1.052 61 K CA 1.106 57.169 56.287 -0.375 0.000 0.945 61 K CB -0.220 31.958 32.500 -0.538 0.000 0.722 61 K HN 0.396 nan 8.250 nan 0.000 0.443 62 S N 1.474 117.116 115.700 -0.096 0.000 2.348 62 S HA -0.049 4.421 4.470 -0.000 0.000 0.221 62 S C 2.046 176.635 174.600 -0.018 0.000 1.033 62 S CA 1.057 59.246 58.200 -0.018 0.000 1.010 62 S CB -0.127 63.109 63.200 0.059 0.000 0.891 62 S HN 0.185 nan 8.310 nan 0.000 0.442 63 L N 0.560 121.789 121.223 0.010 0.000 2.095 63 L HA 0.055 4.395 4.340 -0.000 0.000 0.204 63 L C 0.801 177.639 176.870 -0.053 0.000 1.080 63 L CA 0.112 54.950 54.840 -0.003 0.000 0.759 63 L CB -0.571 41.513 42.059 0.042 0.000 0.914 63 L HN 0.272 nan 8.230 nan 0.000 0.439 64 c N 1.175 119.793 118.600 0.029 0.000 2.585 64 c HA 0.289 4.859 4.570 -0.000 0.000 0.406 64 c C -1.764 172.194 174.090 -0.221 0.000 1.312 64 c CA -1.349 54.943 56.329 -0.063 0.000 1.924 64 c CB -0.201 42.437 42.510 0.214 0.000 2.578 64 c HN 0.092 nan 8.230 nan 0.000 0.580 65 P HA 0.146 nan 4.420 nan 0.000 0.268 65 P C 0.907 178.042 177.300 -0.276 0.000 1.205 65 P CA 0.130 62.924 63.100 -0.510 0.000 0.771 65 P CB 0.390 31.506 31.700 -0.973 0.000 0.858 66 I N 1.495 121.976 120.570 -0.147 0.000 2.145 66 I HA -0.353 3.817 4.170 -0.000 0.000 0.244 66 I C 2.176 178.271 176.117 -0.036 0.000 1.075 66 I CA 2.392 63.660 61.300 -0.054 0.000 1.332 66 I CB -0.637 37.340 38.000 -0.039 0.000 1.033 66 I HN 0.430 nan 8.210 nan 0.000 0.410 67 S N -0.316 115.358 115.700 -0.042 0.000 2.419 67 S HA -0.178 4.292 4.470 -0.000 0.000 0.233 67 S C 1.624 176.240 174.600 0.028 0.000 1.016 67 S CA 0.583 58.793 58.200 0.016 0.000 0.974 67 S CB -0.606 62.626 63.200 0.053 0.000 0.786 67 S HN 0.459 nan 8.310 nan 0.000 0.492 68 W N 1.661 122.720 121.300 -0.402 0.000 2.407 68 W HA 0.203 4.863 4.660 0.000 0.000 0.305 68 W C 2.589 178.532 176.519 -0.960 0.000 1.196 68 W CA -0.415 56.417 57.345 -0.855 0.000 1.311 68 W CB -1.320 27.510 29.460 -1.049 0.000 1.135 68 W HN 0.137 nan 8.180 nan 0.000 0.514 69 V N 0.151 119.927 119.914 -0.230 0.000 2.287 69 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 69 V C 2.508 178.676 176.094 0.124 0.000 1.053 69 V CA 2.337 64.674 62.300 0.062 0.000 1.027 69 V CB -1.472 30.530 31.823 0.297 0.000 0.646 69 V HN 0.261 nan 8.190 nan 0.000 0.447 70 S N -0.494 115.244 115.700 0.063 0.000 2.359 70 S HA -0.260 4.210 4.470 -0.000 0.000 0.224 70 S C 2.082 176.726 174.600 0.074 0.000 1.035 70 S CA 2.563 60.810 58.200 0.078 0.000 1.018 70 S CB -0.488 62.739 63.200 0.044 0.000 0.876 70 S HN 0.675 nan 8.310 nan 0.000 0.448 71 T N 0.865 115.417 114.554 -0.003 0.000 2.746 71 T HA -0.074 4.276 4.350 -0.000 0.000 0.267 71 T C 1.335 176.146 174.700 0.184 0.000 1.039 71 T CA 1.318 63.430 62.100 0.020 0.000 1.142 71 T CB -0.371 68.439 68.868 -0.096 0.000 0.866 71 T HN 0.540 nan 8.240 nan 0.000 0.444 72 W N 1.926 123.276 121.300 0.084 0.000 2.388 72 W HA 0.016 4.676 4.660 -0.000 0.000 0.294 72 W C 1.985 178.559 176.519 0.092 0.000 1.212 72 W CA 0.141 57.562 57.345 0.127 0.000 1.271 72 W CB -1.106 28.260 29.460 -0.156 0.000 1.126 72 W HN 0.303 nan 8.180 nan 0.000 0.535 73 D N 0.175 120.771 120.400 0.328 0.000 2.097 73 D HA -0.159 4.481 4.640 -0.000 0.000 0.195 73 D C 1.527 177.902 176.300 0.124 0.000 0.989 73 D CA 1.647 55.758 54.000 0.185 0.000 0.827 73 D CB -0.582 40.339 40.800 0.200 0.000 0.966 73 D HN 0.029 nan 8.370 nan 0.000 0.456 74 D N 0.140 120.624 120.400 0.139 0.000 2.149 74 D HA -0.102 4.538 4.640 -0.000 0.000 0.198 74 D C 2.135 178.508 176.300 0.121 0.000 0.990 74 D CA 0.747 54.813 54.000 0.109 0.000 0.839 74 D CB -0.084 40.774 40.800 0.097 0.000 0.948 74 D HN 0.176 nan 8.370 nan 0.000 0.460 75 R N -0.039 120.573 120.500 0.186 0.000 2.119 75 R HA 0.128 4.468 4.340 -0.000 0.000 0.222 75 R C 2.329 178.747 176.300 0.197 0.000 1.088 75 R CA 0.483 56.713 56.100 0.218 0.000 0.984 75 R CB 0.062 30.558 30.300 0.327 0.000 0.884 75 R HN 0.107 nan 8.270 nan 0.000 0.447 76 R N 0.268 120.838 120.500 0.116 0.000 2.096 76 R HA -0.070 4.270 4.340 -0.000 0.000 0.235 76 R C 2.237 178.545 176.300 0.014 0.000 1.127 76 R CA 1.376 57.466 56.100 -0.017 0.000 0.968 76 R CB -0.238 29.887 30.300 -0.292 0.000 0.861 76 R HN 0.191 nan 8.270 nan 0.000 0.440 77 A N 0.939 123.776 122.820 0.029 0.000 1.898 77 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 77 A C 1.955 179.566 177.584 0.044 0.000 1.181 77 A CA 1.272 53.329 52.037 0.032 0.000 0.620 77 A CB -0.352 18.672 19.000 0.040 0.000 0.819 77 A HN 0.365 nan 8.150 nan 0.000 0.442 78 E N -1.080 119.157 120.200 0.062 0.000 2.347 78 E HA 0.102 4.452 4.350 -0.000 0.000 0.196 78 E C 1.196 177.833 176.600 0.061 0.000 1.008 78 E CA 0.717 57.152 56.400 0.059 0.000 0.852 78 E CB -0.228 29.512 29.700 0.067 0.000 0.783 78 E HN 0.735 nan 8.360 nan 0.000 0.505 79 G N 0.595 109.440 108.800 0.075 0.000 2.176 79 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.253 79 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.253 79 G C 0.901 175.857 174.900 0.094 0.000 0.979 79 G CA 0.801 45.946 45.100 0.075 0.000 0.641 79 G HN 0.432 nan 8.290 nan 0.000 0.530 80 T N -2.037 112.585 114.554 0.114 0.000 3.163 80 T HA 0.510 4.860 4.350 -0.000 0.000 0.252 80 T C 0.627 175.414 174.700 0.146 0.000 1.056 80 T CA -0.114 62.048 62.100 0.103 0.000 0.947 80 T CB 0.017 68.934 68.868 0.081 0.000 1.016 80 T HN 0.702 nan 8.240 nan 0.000 0.554 81 F N 4.899 124.871 119.950 0.037 0.000 2.502 81 F HA 0.309 4.836 4.527 -0.000 0.000 0.371 81 F C -0.875 174.947 175.800 0.037 0.000 1.083 81 F CA -2.592 55.434 58.000 0.043 0.000 1.174 81 F CB 1.117 40.129 39.000 0.021 0.000 1.096 81 F HN -0.034 nan 8.300 nan 0.000 0.545 82 P HA 0.009 nan 4.420 nan 0.000 0.221 82 P C 0.593 177.689 177.300 -0.340 0.000 1.150 82 P CA 0.604 63.504 63.100 -0.333 0.000 0.800 82 P CB -0.084 31.437 31.700 -0.297 0.000 0.787 83 G N 0.747 109.114 108.800 -0.722 0.000 2.569 83 G HA2 0.185 4.145 3.960 -0.000 0.000 0.249 83 G HA3 0.185 4.145 3.960 -0.000 0.000 0.249 83 G C -0.639 174.292 174.900 0.051 0.000 1.216 83 G CA -0.454 44.512 45.100 -0.225 0.000 0.845 83 G HN 0.131 nan 8.290 nan 0.000 0.568 84 K N 1.125 121.569 120.400 0.074 0.000 2.262 84 K HA 0.493 4.813 4.320 -0.000 0.000 0.282 84 K C -0.203 176.437 176.600 0.066 0.000 1.066 84 K CA -0.327 56.004 56.287 0.074 0.000 0.901 84 K CB 0.321 32.844 32.500 0.037 0.000 1.089 84 K HN 0.385 nan 8.250 nan 0.000 0.476 85 I N 0.000 120.613 120.570 0.071 0.000 2.984 85 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 85 I CA 0.000 61.304 61.300 0.006 0.000 1.566 85 I CB 0.000 37.980 38.000 -0.034 0.000 1.214 85 I HN 0.000 nan 8.210 nan 0.000 0.494