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 3ag1_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 0.000 176.603 176.600 0.005 0.000 0.988 7 K CA 0.000 56.289 56.287 0.003 0.000 0.838 7 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 8 I N -0.709 119.865 120.570 0.008 0.000 5.447 8 I HA -0.350 3.820 4.170 -0.000 0.000 0.154 8 I C 0.904 177.052 176.117 0.052 0.000 1.813 8 I CA 0.926 62.226 61.300 0.000 0.000 2.037 8 I CB -1.012 36.958 38.000 -0.051 0.000 3.343 8 I HN 0.384 nan 8.210 nan 0.000 0.169 9 K N 0.645 121.097 120.400 0.085 0.000 3.015 9 K HA 0.446 4.766 4.320 -0.000 0.000 0.340 9 K C 1.219 177.901 176.600 0.137 0.000 1.002 9 K CA 0.651 57.029 56.287 0.152 0.000 1.190 9 K CB -0.036 32.529 32.500 0.109 0.000 1.241 9 K HN 0.240 nan 8.250 nan 0.000 0.507 10 N N -1.423 117.357 118.700 0.134 0.000 2.989 10 N HA -0.230 4.510 4.740 -0.000 0.000 0.247 10 N C -1.553 174.057 175.510 0.167 0.000 1.119 10 N CA 0.348 53.469 53.050 0.118 0.000 0.755 10 N CB -1.715 36.823 38.487 0.086 0.000 1.100 10 N HN 0.475 nan 8.380 nan 0.000 0.550 11 Y N 1.565 121.899 120.300 0.058 0.000 2.526 11 Y HA 0.120 4.670 4.550 -0.000 0.000 0.330 11 Y C 1.685 177.594 175.900 0.014 0.000 1.156 11 Y CA 0.952 59.084 58.100 0.054 0.000 1.419 11 Y CB 0.647 39.113 38.460 0.011 0.000 1.250 11 Y HN 0.194 nan 8.280 nan 0.000 0.540 12 Q N 2.368 121.959 119.800 -0.348 0.000 2.240 12 Q HA 0.108 4.448 4.340 -0.000 0.000 0.194 12 Q C 0.056 175.720 176.000 -0.560 0.000 0.982 12 Q CA 0.969 56.588 55.803 -0.306 0.000 0.842 12 Q CB 0.674 29.304 28.738 -0.180 0.000 0.941 12 Q HN 0.735 nan 8.270 nan 0.000 0.516 13 T N -1.641 112.462 114.554 -0.752 0.000 2.754 13 T HA 0.594 4.944 4.350 -0.000 0.000 0.296 13 T C -1.794 172.502 174.700 -0.674 0.000 1.205 13 T CA -0.324 61.347 62.100 -0.715 0.000 1.009 13 T CB 1.343 70.056 68.868 -0.259 0.000 1.368 13 T HN 0.214 nan 8.240 nan 0.000 0.509 14 A N 3.310 125.983 122.820 -0.245 0.000 2.491 14 A HA 0.565 4.885 4.320 -0.000 0.000 0.261 14 A C -2.087 175.521 177.584 0.041 0.000 1.101 14 A CA -0.720 51.298 52.037 -0.030 0.000 0.772 14 A CB -0.617 18.407 19.000 0.040 0.000 1.043 14 A HN 0.604 nan 8.150 nan 0.000 0.501 15 P HA 0.214 nan 4.420 nan 0.000 0.274 15 P C -0.012 177.441 177.300 0.256 0.000 1.246 15 P CA -0.530 62.699 63.100 0.215 0.000 0.795 15 P CB 0.318 32.195 31.700 0.294 0.000 1.006 16 F N 1.236 121.260 119.950 0.123 0.000 2.635 16 F HA -0.007 4.520 4.527 -0.000 0.000 0.379 16 F C 0.464 176.366 175.800 0.169 0.000 1.094 16 F CA 0.940 59.019 58.000 0.132 0.000 1.300 16 F CB 0.153 39.209 39.000 0.093 0.000 1.035 16 F HN 0.164 nan 8.300 nan 0.000 0.581 17 D N 3.891 123.919 120.400 -0.620 0.000 2.542 17 D HA 0.116 4.756 4.640 -0.000 0.000 0.252 17 D C 0.479 176.366 176.300 -0.689 0.000 1.222 17 D CA -0.031 53.763 54.000 -0.344 0.000 0.895 17 D CB 1.707 42.547 40.800 0.066 0.000 1.207 17 D HN 0.555 nan 8.370 nan 0.000 0.558 18 S N 3.501 118.924 115.700 -0.463 0.000 2.507 18 S HA -0.113 4.357 4.470 -0.000 0.000 0.235 18 S C 1.521 175.955 174.600 -0.277 0.000 0.988 18 S CA 0.392 58.422 58.200 -0.283 0.000 0.944 18 S CB -0.089 63.141 63.200 0.049 0.000 0.762 18 S HN 0.497 nan 8.310 nan 0.000 0.526 19 R N 0.036 120.281 120.500 -0.425 0.000 2.189 19 R HA 0.109 4.449 4.340 -0.000 0.000 0.223 19 R C -0.312 175.447 176.300 -0.901 0.000 1.092 19 R CA 0.921 56.592 56.100 -0.715 0.000 0.989 19 R CB -0.236 29.435 30.300 -1.050 0.000 0.876 19 R HN 0.546 nan 8.270 nan 0.000 0.457 20 F N -0.031 119.861 119.950 -0.097 0.000 2.710 20 F HA 0.287 4.814 4.527 -0.000 0.000 0.345 20 F C -1.869 173.869 175.800 -0.103 0.000 1.362 20 F CA -1.831 56.137 58.000 -0.052 0.000 1.175 20 F CB 1.843 40.835 39.000 -0.012 0.000 1.561 20 F HN -0.162 nan 8.300 nan 0.000 0.593 21 P HA 0.066 nan 4.420 nan 0.000 0.251 21 P C -0.176 177.246 177.300 0.204 0.000 1.223 21 P CA 0.582 63.767 63.100 0.142 0.000 0.796 21 P CB 0.482 32.291 31.700 0.182 0.000 1.068 22 N N -0.115 118.686 118.700 0.168 0.000 2.604 22 N HA 0.162 4.902 4.740 -0.000 0.000 0.297 22 N C 1.346 176.935 175.510 0.131 0.000 1.266 22 N CA -0.513 52.622 53.050 0.143 0.000 0.961 22 N CB 0.520 39.079 38.487 0.121 0.000 1.166 22 N HN -0.054 nan 8.380 nan 0.000 0.601 23 Q N -0.148 119.714 119.800 0.103 0.000 2.167 23 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 23 Q C -0.028 176.020 176.000 0.081 0.000 0.970 23 Q CA 0.846 56.700 55.803 0.086 0.000 0.855 23 Q CB -0.100 28.678 28.738 0.067 0.000 0.911 23 Q HN 0.355 nan 8.270 nan 0.000 0.438 24 N N 1.227 119.980 118.700 0.088 0.000 2.401 24 N HA -0.038 4.702 4.740 -0.000 0.000 0.255 24 N C -0.099 175.465 175.510 0.091 0.000 1.110 24 N CA 0.320 53.422 53.050 0.085 0.000 0.949 24 N CB 0.783 39.322 38.487 0.087 0.000 1.110 24 N HN 0.052 nan 8.380 nan 0.000 0.490 25 Q N 2.078 121.916 119.800 0.064 0.000 2.198 25 Q HA 0.105 4.445 4.340 -0.000 0.000 0.209 25 Q C 0.833 176.834 176.000 0.001 0.000 0.848 25 Q CA 0.055 55.870 55.803 0.020 0.000 0.974 25 Q CB 0.272 29.020 28.738 0.017 0.000 1.115 25 Q HN 0.610 nan 8.270 nan 0.000 0.494 26 T N 0.560 115.162 114.554 0.081 0.000 2.720 26 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 26 T C 1.813 176.612 174.700 0.165 0.000 1.037 26 T CA 1.476 63.694 62.100 0.198 0.000 1.144 26 T CB 0.051 69.043 68.868 0.207 0.000 0.864 26 T HN 0.263 nan 8.240 nan 0.000 0.444 27 R N 0.668 121.170 120.500 0.004 0.000 2.200 27 R HA 0.067 4.407 4.340 -0.000 0.000 0.208 27 R C 2.381 178.421 176.300 -0.433 0.000 1.033 27 R CA 0.488 56.571 56.100 -0.029 0.000 1.000 27 R CB -0.106 30.226 30.300 0.053 0.000 0.906 27 R HN 0.171 nan 8.270 nan 0.000 0.462 28 N N 0.588 118.753 118.700 -0.892 0.000 2.058 28 N HA -0.211 4.529 4.740 -0.000 0.000 0.191 28 N C 1.802 177.219 175.510 -0.156 0.000 1.037 28 N CA 1.605 54.102 53.050 -0.922 0.000 0.848 28 N CB -0.739 37.400 38.487 -0.579 0.000 1.021 28 N HN 0.316 nan 8.380 nan 0.000 0.422 29 c N 0.788 119.415 118.600 0.044 0.000 2.388 29 c HA -0.132 4.438 4.570 -0.000 0.000 0.277 29 c C 2.615 176.962 174.090 0.429 0.000 1.210 29 c CA 1.226 57.721 56.329 0.278 0.000 1.743 29 c CB -1.858 40.859 42.510 0.345 0.000 2.047 29 c HN 0.688 nan 8.230 nan 0.000 0.458 30 W N 0.782 122.222 121.300 0.233 0.000 2.335 30 W HA -0.201 4.459 4.660 -0.000 0.000 0.311 30 W C 2.392 178.980 176.519 0.116 0.000 1.213 30 W CA 1.938 59.375 57.345 0.153 0.000 1.274 30 W CB -0.697 28.792 29.460 0.048 0.000 1.148 30 W HN 0.484 nan 8.180 nan 0.000 0.498 31 Q N 1.011 120.874 119.800 0.105 0.000 2.079 31 Q HA -0.173 4.167 4.340 -0.000 0.000 0.200 31 Q C 1.875 177.885 176.000 0.017 0.000 0.974 31 Q CA 1.978 57.790 55.803 0.015 0.000 0.840 31 Q CB -0.913 27.968 28.738 0.239 0.000 0.898 31 Q HN 0.236 nan 8.270 nan 0.000 0.430 32 N N -0.947 117.844 118.700 0.153 0.000 2.244 32 N HA -0.159 4.581 4.740 -0.000 0.000 0.183 32 N C 1.500 177.156 175.510 0.243 0.000 1.016 32 N CA 1.118 54.313 53.050 0.243 0.000 0.866 32 N CB -0.261 38.428 38.487 0.337 0.000 0.980 32 N HN 0.355 nan 8.380 nan 0.000 0.430 33 Y N 1.977 122.288 120.300 0.019 0.000 2.200 33 Y HA -0.077 4.473 4.550 -0.000 0.000 0.290 33 Y C 2.258 178.073 175.900 -0.142 0.000 1.137 33 Y CA 1.225 59.193 58.100 -0.219 0.000 1.163 33 Y CB -0.281 38.059 38.460 -0.200 0.000 0.988 33 Y HN -0.063 nan 8.280 nan 0.000 0.518 34 L N -0.336 120.759 121.223 -0.213 0.000 2.005 34 L HA -0.225 4.115 4.340 -0.000 0.000 0.207 34 L C 2.187 178.895 176.870 -0.269 0.000 1.072 34 L CA 1.502 56.147 54.840 -0.326 0.000 0.744 34 L CB -0.722 41.045 42.059 -0.487 0.000 0.895 34 L HN 0.149 nan 8.230 nan 0.000 0.433 35 D N -0.034 120.193 120.400 -0.288 0.000 2.133 35 D HA -0.269 4.371 4.640 -0.000 0.000 0.192 35 D C 1.881 177.929 176.300 -0.421 0.000 1.001 35 D CA 1.490 55.196 54.000 -0.491 0.000 0.844 35 D CB -0.366 39.898 40.800 -0.894 0.000 0.944 35 D HN 0.212 nan 8.370 nan 0.000 0.447 36 F N 0.902 120.665 119.950 -0.312 0.000 2.095 36 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 36 F C 2.248 177.862 175.800 -0.310 0.000 1.104 36 F CA 1.770 59.670 58.000 -0.166 0.000 1.232 36 F CB -0.494 38.470 39.000 -0.060 0.000 0.987 36 F HN 0.072 nan 8.300 nan 0.000 0.475 37 H N -0.935 117.857 119.070 -0.464 0.000 2.502 37 H HA 0.112 4.668 4.556 -0.000 0.000 0.283 37 H C 2.272 177.343 175.328 -0.427 0.000 1.015 37 H CA 1.014 56.719 56.048 -0.571 0.000 1.298 37 H CB -0.022 29.423 29.762 -0.528 0.000 1.411 37 H HN 0.186 nan 8.280 nan 0.000 0.556 38 R N -0.542 119.804 120.500 -0.256 0.000 2.062 38 R HA -0.098 4.242 4.340 -0.000 0.000 0.229 38 R C 2.450 178.631 176.300 -0.198 0.000 1.128 38 R CA 1.134 57.118 56.100 -0.193 0.000 0.960 38 R CB -0.692 29.505 30.300 -0.172 0.000 0.855 38 R HN 0.329 nan 8.270 nan 0.000 0.432 39 c N 1.281 119.744 118.600 -0.229 0.000 2.367 39 c HA -0.191 4.379 4.570 -0.000 0.000 0.276 39 c C 2.494 176.430 174.090 -0.256 0.000 1.195 39 c CA 1.352 57.576 56.329 -0.175 0.000 1.756 39 c CB -0.800 41.673 42.510 -0.062 0.000 2.046 39 c HN 0.536 nan 8.230 nan 0.000 0.453 40 E N -0.093 119.817 120.200 -0.484 0.000 2.209 40 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 40 E C 2.221 178.680 176.600 -0.237 0.000 0.993 40 E CA 1.094 57.228 56.400 -0.444 0.000 0.819 40 E CB -0.140 29.113 29.700 -0.744 0.000 0.745 40 E HN 0.625 nan 8.360 nan 0.000 0.477 41 K N 0.044 120.326 120.400 -0.198 0.000 1.965 41 K HA -0.145 4.175 4.320 -0.000 0.000 0.214 41 K C 2.140 178.686 176.600 -0.089 0.000 1.042 41 K CA 0.997 57.213 56.287 -0.118 0.000 0.950 41 K CB -0.310 32.130 32.500 -0.099 0.000 0.733 41 K HN 0.098 nan 8.250 nan 0.000 0.441 42 A N 1.755 124.525 122.820 -0.083 0.000 1.916 42 A HA -0.326 3.994 4.320 -0.000 0.000 0.224 42 A C 2.109 179.661 177.584 -0.053 0.000 1.366 42 A CA 2.831 54.832 52.037 -0.060 0.000 0.692 42 A CB -0.775 18.192 19.000 -0.055 0.000 0.841 42 A HN 0.349 nan 8.150 nan 0.000 0.480 43 M N -1.140 118.421 119.600 -0.065 0.000 2.091 43 M HA -0.095 4.385 4.480 -0.000 0.000 0.259 43 M C 2.317 178.590 176.300 -0.045 0.000 1.076 43 M CA 2.349 57.619 55.300 -0.050 0.000 1.111 43 M CB -2.308 30.259 32.600 -0.054 0.000 1.291 43 M HN 0.474 nan 8.290 nan 0.000 0.417 44 T N 1.442 115.961 114.554 -0.058 0.000 2.699 44 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 44 T C 1.805 176.486 174.700 -0.032 0.000 1.036 44 T CA 1.795 63.870 62.100 -0.042 0.000 1.147 44 T CB -0.498 68.343 68.868 -0.045 0.000 0.862 44 T HN 0.480 nan 8.240 nan 0.000 0.446 45 A N 2.173 124.971 122.820 -0.036 0.000 1.823 45 A HA -0.083 4.237 4.320 -0.000 0.000 0.214 45 A C 1.914 179.485 177.584 -0.022 0.000 1.227 45 A CA 1.127 53.148 52.037 -0.027 0.000 0.616 45 A CB -0.504 18.478 19.000 -0.030 0.000 0.874 45 A HN 0.339 nan 8.150 nan 0.000 0.455 46 K N 0.395 120.782 120.400 -0.023 0.000 2.703 46 K HA 0.013 4.333 4.320 -0.000 0.000 0.197 46 K C 0.667 177.258 176.600 -0.015 0.000 1.016 46 K CA 0.657 56.934 56.287 -0.017 0.000 0.981 46 K CB -1.527 30.963 32.500 -0.017 0.000 0.805 46 K HN 0.964 nan 8.250 nan 0.000 0.490 47 G N 0.602 109.393 108.800 -0.015 0.000 2.675 47 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.196 47 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.196 47 G C 0.113 175.006 174.900 -0.011 0.000 0.679 47 G CA -0.003 45.090 45.100 -0.012 0.000 0.886 47 G HN 0.594 nan 8.290 nan 0.000 0.320 48 G N 0.775 109.568 108.800 -0.012 0.000 2.427 48 G HA2 0.581 4.541 3.960 -0.000 0.000 0.306 48 G HA3 0.581 4.541 3.960 -0.000 0.000 0.306 48 G C -1.728 173.167 174.900 -0.008 0.000 1.280 48 G CA 0.083 45.178 45.100 -0.009 0.000 0.837 48 G HN 0.686 nan 8.290 nan 0.000 0.482 49 D N -0.051 120.346 120.400 -0.004 0.000 2.373 49 D HA 0.455 5.095 4.640 -0.000 0.000 0.227 49 D C 1.636 177.938 176.300 0.003 0.000 1.091 49 D CA -0.389 53.612 54.000 0.001 0.000 0.840 49 D CB 1.631 42.434 40.800 0.005 0.000 1.060 49 D HN 0.125 nan 8.370 nan 0.000 0.502 50 V N 2.994 122.908 119.914 0.000 0.000 2.527 50 V HA -0.269 3.851 4.120 -0.000 0.000 0.255 50 V C 2.310 178.432 176.094 0.048 0.000 1.081 50 V CA 2.169 64.471 62.300 0.004 0.000 1.092 50 V CB -0.731 31.097 31.823 0.009 0.000 0.673 50 V HN 0.711 nan 8.190 nan 0.000 0.470 51 S N 0.572 116.297 115.700 0.043 0.000 2.547 51 S HA -0.091 4.379 4.470 -0.000 0.000 0.235 51 S C 1.811 176.441 174.600 0.051 0.000 0.980 51 S CA 1.139 59.370 58.200 0.051 0.000 0.941 51 S CB -0.380 62.837 63.200 0.029 0.000 0.763 51 S HN 0.649 nan 8.310 nan 0.000 0.532 52 V N -1.152 118.789 119.914 0.046 0.000 2.970 52 V HA 0.041 4.161 4.120 -0.000 0.000 0.260 52 V C 2.063 178.208 176.094 0.085 0.000 1.100 52 V CA 0.913 63.240 62.300 0.045 0.000 1.122 52 V CB -1.760 30.083 31.823 0.032 0.000 0.721 52 V HN 0.659 nan 8.190 nan 0.000 0.483 53 c N 0.451 119.135 118.600 0.139 0.000 2.576 53 c HA 0.182 4.752 4.570 -0.000 0.000 0.267 53 c C 2.414 176.733 174.090 0.381 0.000 1.364 53 c CA 0.620 57.120 56.329 0.285 0.000 1.723 53 c CB -0.911 41.685 42.510 0.143 0.000 1.778 53 c HN 0.712 nan 8.230 nan 0.000 0.572 54 E N 1.055 121.368 120.200 0.189 0.000 2.047 54 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 54 E C 1.996 178.579 176.600 -0.029 0.000 0.987 54 E CA 1.239 57.687 56.400 0.081 0.000 0.799 54 E CB -0.426 29.289 29.700 0.025 0.000 0.752 54 E HN 0.720 nan 8.360 nan 0.000 0.449 55 W N 0.593 121.759 121.300 -0.224 0.000 2.290 55 W HA -0.352 4.308 4.660 -0.000 0.000 0.323 55 W C 1.575 177.953 176.519 -0.235 0.000 1.260 55 W CA 2.154 59.315 57.345 -0.306 0.000 1.266 55 W CB -0.862 28.358 29.460 -0.400 0.000 1.149 55 W HN 0.237 nan 8.180 nan 0.000 0.482 56 Y N -0.047 120.314 120.300 0.102 0.000 2.165 56 Y HA -0.265 4.285 4.550 -0.000 0.000 0.286 56 Y C 2.930 178.739 175.900 -0.152 0.000 1.155 56 Y CA 2.032 60.172 58.100 0.065 0.000 1.164 56 Y CB -0.943 37.708 38.460 0.318 0.000 0.978 56 Y HN -0.075 nan 8.280 nan 0.000 0.513 57 R N 0.287 120.655 120.500 -0.220 0.000 2.092 57 R HA -0.142 4.198 4.340 -0.000 0.000 0.231 57 R C 2.270 177.997 176.300 -0.955 0.000 1.119 57 R CA 0.922 56.460 56.100 -0.936 0.000 0.970 57 R CB 0.045 29.641 30.300 -1.174 0.000 0.864 57 R HN 0.134 nan 8.270 nan 0.000 0.440 58 R N 0.077 120.117 120.500 -0.767 0.000 2.073 58 R HA -0.072 4.268 4.340 -0.000 0.000 0.234 58 R C 2.268 178.139 176.300 -0.714 0.000 1.134 58 R CA 1.100 56.662 56.100 -0.898 0.000 0.952 58 R CB -1.068 28.367 30.300 -1.442 0.000 0.850 58 R HN 0.142 nan 8.270 nan 0.000 0.433 59 V N 1.339 120.856 119.914 -0.661 0.000 2.295 59 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 59 V C 2.287 178.328 176.094 -0.089 0.000 1.049 59 V CA 2.098 64.205 62.300 -0.321 0.000 1.024 59 V CB -0.797 30.823 31.823 -0.338 0.000 0.648 59 V HN 0.369 nan 8.190 nan 0.000 0.447 60 Y N 0.633 120.886 120.300 -0.077 0.000 2.314 60 Y HA -0.012 4.538 4.550 -0.000 0.000 0.293 60 Y C 2.220 178.123 175.900 0.006 0.000 1.129 60 Y CA 0.983 59.106 58.100 0.040 0.000 1.201 60 Y CB -0.678 37.890 38.460 0.179 0.000 0.999 60 Y HN 0.023 nan 8.280 nan 0.000 0.541 61 K N 0.606 120.693 120.400 -0.522 0.000 2.057 61 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 61 K C 2.245 178.779 176.600 -0.109 0.000 1.049 61 K CA 1.328 57.429 56.287 -0.309 0.000 0.931 61 K CB -0.329 31.905 32.500 -0.443 0.000 0.714 61 K HN 0.403 nan 8.250 nan 0.000 0.440 62 S N 1.364 117.009 115.700 -0.091 0.000 2.370 62 S HA -0.082 4.388 4.470 -0.000 0.000 0.226 62 S C 1.983 176.571 174.600 -0.020 0.000 1.033 62 S CA 1.123 59.312 58.200 -0.019 0.000 1.011 62 S CB -0.062 63.168 63.200 0.050 0.000 0.852 62 S HN 0.219 nan 8.310 nan 0.000 0.457 63 L N -0.094 121.134 121.223 0.008 0.000 2.357 63 L HA 0.175 4.515 4.340 -0.000 0.000 0.211 63 L C 0.314 177.151 176.870 -0.055 0.000 1.075 63 L CA -0.028 54.809 54.840 -0.005 0.000 0.830 63 L CB -0.026 42.057 42.059 0.040 0.000 0.996 63 L HN 0.252 nan 8.230 nan 0.000 0.467 64 c N 1.378 119.982 118.600 0.007 0.000 2.435 64 c HA 0.362 4.932 4.570 -0.000 0.000 0.375 64 c C -1.842 172.109 174.090 -0.232 0.000 1.281 64 c CA -1.498 54.782 56.329 -0.082 0.000 1.963 64 c CB 0.263 42.870 42.510 0.162 0.000 2.490 64 c HN 0.075 nan 8.230 nan 0.000 0.557 65 P HA 0.093 nan 4.420 nan 0.000 0.265 65 P C 0.894 178.028 177.300 -0.276 0.000 1.187 65 P CA 0.303 63.103 63.100 -0.500 0.000 0.766 65 P CB 0.408 31.539 31.700 -0.949 0.000 0.820 66 I N 1.541 122.017 120.570 -0.158 0.000 2.151 66 I HA -0.334 3.836 4.170 -0.000 0.000 0.243 66 I C 2.229 178.311 176.117 -0.058 0.000 1.080 66 I CA 2.372 63.630 61.300 -0.069 0.000 1.339 66 I CB -0.607 37.365 38.000 -0.047 0.000 1.039 66 I HN 0.428 nan 8.210 nan 0.000 0.409 67 S N -0.199 115.468 115.700 -0.056 0.000 2.419 67 S HA -0.190 4.280 4.470 -0.000 0.000 0.233 67 S C 1.626 176.225 174.600 -0.002 0.000 1.016 67 S CA 0.679 58.879 58.200 -0.001 0.000 0.974 67 S CB -0.638 62.587 63.200 0.042 0.000 0.786 67 S HN 0.452 nan 8.310 nan 0.000 0.492 68 W N 1.571 122.618 121.300 -0.421 0.000 2.407 68 W HA 0.212 4.872 4.660 -0.000 0.000 0.305 68 W C 2.576 178.484 176.519 -1.018 0.000 1.196 68 W CA -0.496 56.329 57.345 -0.867 0.000 1.311 68 W CB -1.359 27.475 29.460 -1.043 0.000 1.135 68 W HN 0.150 nan 8.180 nan 0.000 0.514 69 V N 0.225 119.943 119.914 -0.326 0.000 2.343 69 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 69 V C 2.512 178.616 176.094 0.016 0.000 1.051 69 V CA 2.306 64.547 62.300 -0.098 0.000 1.036 69 V CB -1.271 30.651 31.823 0.165 0.000 0.654 69 V HN 0.270 nan 8.190 nan 0.000 0.451 70 S N -0.642 115.053 115.700 -0.007 0.000 2.355 70 S HA -0.219 4.251 4.470 -0.000 0.000 0.222 70 S C 2.099 176.723 174.600 0.041 0.000 1.031 70 S CA 2.284 60.508 58.200 0.040 0.000 0.993 70 S CB -0.437 62.778 63.200 0.025 0.000 0.859 70 S HN 0.632 nan 8.310 nan 0.000 0.453 71 T N 1.247 115.786 114.554 -0.025 0.000 2.684 71 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 71 T C 1.352 176.159 174.700 0.179 0.000 1.036 71 T CA 1.607 63.717 62.100 0.015 0.000 1.148 71 T CB -0.458 68.348 68.868 -0.103 0.000 0.863 71 T HN 0.558 nan 8.240 nan 0.000 0.436 72 W N 1.927 123.250 121.300 0.037 0.000 2.358 72 W HA -0.021 4.639 4.660 -0.000 0.000 0.303 72 W C 2.092 178.619 176.519 0.013 0.000 1.208 72 W CA 0.242 57.624 57.345 0.063 0.000 1.274 72 W CB -1.333 28.008 29.460 -0.198 0.000 1.138 72 W HN 0.324 nan 8.180 nan 0.000 0.515 73 D N 0.269 120.829 120.400 0.267 0.000 2.133 73 D HA -0.191 4.449 4.640 -0.000 0.000 0.192 73 D C 1.485 177.850 176.300 0.109 0.000 1.001 73 D CA 1.948 56.041 54.000 0.155 0.000 0.844 73 D CB -0.633 40.272 40.800 0.175 0.000 0.944 73 D HN 0.121 nan 8.370 nan 0.000 0.447 74 D N 0.061 120.536 120.400 0.125 0.000 2.144 74 D HA -0.059 4.581 4.640 -0.000 0.000 0.200 74 D C 2.210 178.580 176.300 0.117 0.000 0.978 74 D CA 0.564 54.625 54.000 0.101 0.000 0.833 74 D CB -0.132 40.721 40.800 0.088 0.000 0.961 74 D HN 0.234 nan 8.370 nan 0.000 0.470 75 R N 0.419 121.027 120.500 0.180 0.000 2.092 75 R HA 0.054 4.394 4.340 -0.000 0.000 0.231 75 R C 2.380 178.799 176.300 0.197 0.000 1.119 75 R CA 0.646 56.876 56.100 0.216 0.000 0.970 75 R CB -0.057 30.442 30.300 0.332 0.000 0.864 75 R HN 0.152 nan 8.270 nan 0.000 0.440 76 R N 0.602 121.179 120.500 0.129 0.000 2.083 76 R HA -0.124 4.216 4.340 -0.000 0.000 0.237 76 R C 2.369 178.686 176.300 0.028 0.000 1.137 76 R CA 1.592 57.698 56.100 0.010 0.000 0.951 76 R CB -0.470 29.701 30.300 -0.216 0.000 0.851 76 R HN 0.216 nan 8.270 nan 0.000 0.434 77 A N 0.895 123.736 122.820 0.035 0.000 1.972 77 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 77 A C 1.968 179.578 177.584 0.044 0.000 1.169 77 A CA 1.488 53.546 52.037 0.036 0.000 0.635 77 A CB -0.334 18.691 19.000 0.042 0.000 0.810 77 A HN 0.417 nan 8.150 nan 0.000 0.446 78 E N -1.435 118.802 120.200 0.061 0.000 2.385 78 E HA 0.189 4.539 4.350 -0.000 0.000 0.194 78 E C 1.131 177.767 176.600 0.059 0.000 1.013 78 E CA 0.585 57.020 56.400 0.058 0.000 0.866 78 E CB -0.131 29.610 29.700 0.068 0.000 0.832 78 E HN 0.710 nan 8.360 nan 0.000 0.500 79 G N 1.013 109.857 108.800 0.073 0.000 2.136 79 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.242 79 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.242 79 G C 0.733 175.682 174.900 0.082 0.000 0.989 79 G CA 0.823 45.966 45.100 0.072 0.000 0.682 79 G HN 0.419 nan 8.290 nan 0.000 0.522 80 T N -2.606 112.012 114.554 0.107 0.000 3.132 80 T HA 0.509 4.859 4.350 -0.000 0.000 0.274 80 T C 0.520 175.288 174.700 0.113 0.000 1.011 80 T CA -0.228 61.923 62.100 0.085 0.000 0.899 80 T CB 0.178 69.086 68.868 0.067 0.000 1.089 80 T HN 0.737 nan 8.240 nan 0.000 0.543 81 F N 5.053 125.016 119.950 0.022 0.000 2.541 81 F HA 0.352 4.879 4.527 -0.000 0.000 0.378 81 F C -1.173 174.634 175.800 0.012 0.000 1.068 81 F CA -2.413 55.599 58.000 0.021 0.000 1.199 81 F CB 1.223 40.228 39.000 0.008 0.000 1.091 81 F HN -0.028 nan 8.300 nan 0.000 0.555 82 P HA 0.135 nan 4.420 nan 0.000 0.240 82 P C 0.472 177.534 177.300 -0.397 0.000 1.190 82 P CA 0.306 63.162 63.100 -0.407 0.000 0.781 82 P CB 0.094 31.593 31.700 -0.336 0.000 0.931 83 G N 0.597 108.956 108.800 -0.734 0.000 2.507 83 G HA2 0.240 4.200 3.960 -0.000 0.000 0.271 83 G HA3 0.240 4.200 3.960 -0.000 0.000 0.271 83 G C -0.778 174.123 174.900 0.001 0.000 1.189 83 G CA -0.485 44.498 45.100 -0.195 0.000 0.859 83 G HN 0.041 nan 8.290 nan 0.000 0.542 84 K N 0.966 121.382 120.400 0.027 0.000 2.267 84 K HA 0.452 4.772 4.320 -0.000 0.000 0.282 84 K C -0.185 176.428 176.600 0.022 0.000 1.078 84 K CA -0.280 56.024 56.287 0.028 0.000 0.903 84 K CB 0.285 32.790 32.500 0.009 0.000 1.111 84 K HN 0.359 nan 8.250 nan 0.000 0.475 85 I N 0.000 120.594 120.570 0.040 0.000 2.984 85 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 85 I CA 0.000 61.293 61.300 -0.011 0.000 1.566 85 I CB 0.000 37.984 38.000 -0.026 0.000 1.214 85 I HN 0.000 nan 8.210 nan 0.000 0.494