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 3ag3_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 0.000 176.612 176.600 0.019 0.000 0.988 7 K CA 0.000 56.298 56.287 0.018 0.000 0.838 7 K CB 0.000 32.505 32.500 0.009 0.000 1.064 8 I N 0.043 120.617 120.570 0.007 0.000 3.659 8 I HA -0.378 3.792 4.170 0.000 0.000 0.208 8 I C 0.409 176.546 176.117 0.033 0.000 0.806 8 I CA 1.655 62.953 61.300 -0.004 0.000 1.314 8 I CB -0.659 37.312 38.000 -0.047 0.000 1.343 8 I HN 0.665 nan 8.210 nan 0.000 0.303 9 K N 0.030 120.470 120.400 0.067 0.000 2.836 9 K HA 0.546 4.866 4.320 0.000 0.000 0.300 9 K C 1.023 177.697 176.600 0.122 0.000 1.004 9 K CA 0.377 56.741 56.287 0.129 0.000 1.140 9 K CB 0.243 32.816 32.500 0.121 0.000 1.458 9 K HN 0.163 nan 8.250 nan 0.000 0.550 10 N N -1.617 117.168 118.700 0.142 0.000 3.127 10 N HA -0.216 4.524 4.740 0.000 0.000 0.243 10 N C -1.640 173.970 175.510 0.167 0.000 1.090 10 N CA 0.360 53.485 53.050 0.125 0.000 0.841 10 N CB -1.970 36.564 38.487 0.078 0.000 1.115 10 N HN 0.503 nan 8.380 nan 0.000 0.542 11 Y N 1.674 122.024 120.300 0.082 0.000 2.944 11 Y HA -0.187 4.363 4.550 0.000 0.000 0.340 11 Y C 1.730 177.644 175.900 0.022 0.000 1.275 11 Y CA 1.561 59.704 58.100 0.072 0.000 1.590 11 Y CB 0.491 38.964 38.460 0.021 0.000 1.218 11 Y HN 0.254 nan 8.280 nan 0.000 0.576 12 Q N 2.639 122.286 119.800 -0.254 0.000 2.385 12 Q HA 0.113 4.453 4.340 0.000 0.000 0.195 12 Q C 0.402 176.151 176.000 -0.419 0.000 0.977 12 Q CA 0.972 56.651 55.803 -0.208 0.000 0.856 12 Q CB 0.480 29.139 28.738 -0.132 0.000 0.986 12 Q HN 0.689 nan 8.270 nan 0.000 0.558 13 T N -1.113 113.061 114.554 -0.634 0.000 2.696 13 T HA 0.613 4.963 4.350 0.000 0.000 0.291 13 T C -1.688 172.608 174.700 -0.672 0.000 1.095 13 T CA -0.363 61.407 62.100 -0.550 0.000 1.026 13 T CB 1.427 70.187 68.868 -0.179 0.000 1.390 13 T HN 0.240 nan 8.240 nan 0.000 0.513 14 A N 3.131 125.798 122.820 -0.255 0.000 2.492 14 A HA 0.576 4.896 4.320 0.000 0.000 0.254 14 A C -1.943 175.634 177.584 -0.011 0.000 1.091 14 A CA -0.795 51.173 52.037 -0.116 0.000 0.768 14 A CB -0.607 18.392 19.000 -0.000 0.000 1.028 14 A HN 0.655 nan 8.150 nan 0.000 0.498 15 P HA 0.206 nan 4.420 nan 0.000 0.275 15 P C -0.038 177.400 177.300 0.230 0.000 1.266 15 P CA -0.498 62.713 63.100 0.184 0.000 0.793 15 P CB 0.316 32.175 31.700 0.266 0.000 1.074 16 F N 0.981 120.998 119.950 0.112 0.000 2.629 16 F HA 0.035 4.562 4.527 0.000 0.000 0.369 16 F C 0.363 176.264 175.800 0.168 0.000 1.125 16 F CA 0.670 58.745 58.000 0.125 0.000 1.330 16 F CB 0.189 39.242 39.000 0.089 0.000 1.071 16 F HN 0.136 nan 8.300 nan 0.000 0.595 17 D N 3.863 123.854 120.400 -0.681 0.000 2.505 17 D HA 0.109 4.749 4.640 0.000 0.000 0.250 17 D C 0.626 176.411 176.300 -0.858 0.000 1.164 17 D CA 0.052 53.800 54.000 -0.420 0.000 0.870 17 D CB 1.790 42.635 40.800 0.075 0.000 1.160 17 D HN 0.614 nan 8.370 nan 0.000 0.549 18 S N 3.774 119.073 115.700 -0.668 0.000 2.442 18 S HA -0.168 4.302 4.470 0.000 0.000 0.236 18 S C 1.564 175.988 174.600 -0.294 0.000 1.007 18 S CA 0.606 58.588 58.200 -0.364 0.000 0.965 18 S CB -0.090 63.130 63.200 0.033 0.000 0.773 18 S HN 0.513 nan 8.310 nan 0.000 0.504 19 R N 0.016 120.266 120.500 -0.417 0.000 2.152 19 R HA 0.077 4.417 4.340 0.000 0.000 0.232 19 R C -0.257 175.541 176.300 -0.837 0.000 1.117 19 R CA 1.025 56.706 56.100 -0.699 0.000 0.981 19 R CB -0.253 29.392 30.300 -1.091 0.000 0.870 19 R HN 0.557 nan 8.270 nan 0.000 0.451 20 F N 0.106 119.998 119.950 -0.096 0.000 2.710 20 F HA 0.285 4.812 4.527 0.000 0.000 0.345 20 F C -1.893 173.867 175.800 -0.066 0.000 1.362 20 F CA -1.794 56.185 58.000 -0.036 0.000 1.175 20 F CB 1.883 40.886 39.000 0.004 0.000 1.561 20 F HN -0.161 nan 8.300 nan 0.000 0.593 21 P HA 0.116 nan 4.420 nan 0.000 0.261 21 P C -0.267 177.175 177.300 0.237 0.000 1.268 21 P CA 0.449 63.673 63.100 0.207 0.000 0.833 21 P CB 0.586 32.453 31.700 0.277 0.000 1.231 22 N N -0.280 118.532 118.700 0.187 0.000 2.776 22 N HA 0.177 4.917 4.740 0.000 0.000 0.319 22 N C 1.306 176.899 175.510 0.138 0.000 1.316 22 N CA -0.535 52.606 53.050 0.153 0.000 0.890 22 N CB 0.422 38.984 38.487 0.126 0.000 1.165 22 N HN -0.105 nan 8.380 nan 0.000 0.596 23 Q N -0.052 119.813 119.800 0.108 0.000 2.172 23 Q HA -0.007 4.333 4.340 0.000 0.000 0.200 23 Q C -0.111 175.942 176.000 0.089 0.000 0.964 23 Q CA 0.787 56.644 55.803 0.089 0.000 0.855 23 Q CB -0.078 28.702 28.738 0.070 0.000 0.918 23 Q HN 0.352 nan 8.270 nan 0.000 0.444 24 N N 1.207 119.965 118.700 0.098 0.000 2.406 24 N HA -0.028 4.712 4.740 0.000 0.000 0.251 24 N C -0.036 175.541 175.510 0.112 0.000 1.069 24 N CA 0.306 53.416 53.050 0.100 0.000 0.947 24 N CB 0.846 39.393 38.487 0.099 0.000 1.111 24 N HN 0.002 nan 8.380 nan 0.000 0.497 25 Q N 2.162 122.018 119.800 0.093 0.000 2.220 25 Q HA 0.096 4.436 4.340 0.000 0.000 0.205 25 Q C 0.813 176.857 176.000 0.073 0.000 0.865 25 Q CA 0.076 55.915 55.803 0.060 0.000 0.960 25 Q CB 0.251 29.013 28.738 0.039 0.000 1.097 25 Q HN 0.628 nan 8.270 nan 0.000 0.493 26 T N 0.793 115.441 114.554 0.157 0.000 2.720 26 T HA -0.185 4.165 4.350 0.000 0.000 0.268 26 T C 1.850 176.687 174.700 0.227 0.000 1.037 26 T CA 1.553 63.834 62.100 0.301 0.000 1.144 26 T CB 0.045 69.059 68.868 0.244 0.000 0.864 26 T HN 0.150 nan 8.240 nan 0.000 0.444 27 R N 1.434 121.983 120.500 0.082 0.000 2.148 27 R HA 0.069 4.409 4.340 0.000 0.000 0.223 27 R C 2.227 178.308 176.300 -0.364 0.000 1.088 27 R CA 0.854 56.986 56.100 0.052 0.000 0.985 27 R CB -0.523 29.882 30.300 0.174 0.000 0.880 27 R HN 0.228 nan 8.270 nan 0.000 0.451 28 N N -0.074 118.160 118.700 -0.776 0.000 2.106 28 N HA -0.174 4.566 4.740 0.000 0.000 0.188 28 N C 1.765 177.145 175.510 -0.216 0.000 1.029 28 N CA 1.541 53.964 53.050 -1.044 0.000 0.848 28 N CB -0.789 37.291 38.487 -0.679 0.000 1.007 28 N HN 0.355 nan 8.380 nan 0.000 0.423 29 c N 0.672 119.301 118.600 0.047 0.000 2.393 29 c HA -0.112 4.458 4.570 0.000 0.000 0.276 29 c C 2.597 176.970 174.090 0.473 0.000 1.215 29 c CA 1.154 57.672 56.329 0.314 0.000 1.743 29 c CB -1.867 40.885 42.510 0.403 0.000 2.044 29 c HN 0.680 nan 8.230 nan 0.000 0.464 30 W N 0.857 122.309 121.300 0.254 0.000 2.355 30 W HA -0.192 4.468 4.660 0.000 0.000 0.309 30 W C 2.428 178.988 176.519 0.068 0.000 1.206 30 W CA 1.865 59.264 57.345 0.090 0.000 1.284 30 W CB -0.705 28.753 29.460 -0.005 0.000 1.145 30 W HN 0.489 nan 8.180 nan 0.000 0.502 31 Q N 1.079 120.928 119.800 0.082 0.000 2.084 31 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 31 Q C 1.882 177.871 176.000 -0.018 0.000 0.978 31 Q CA 2.132 57.921 55.803 -0.023 0.000 0.844 31 Q CB -0.944 27.903 28.738 0.181 0.000 0.898 31 Q HN 0.247 nan 8.270 nan 0.000 0.426 32 N N -0.969 117.799 118.700 0.113 0.000 2.244 32 N HA -0.162 4.578 4.740 0.000 0.000 0.183 32 N C 1.502 177.128 175.510 0.193 0.000 1.016 32 N CA 1.142 54.311 53.050 0.198 0.000 0.866 32 N CB -0.243 38.429 38.487 0.308 0.000 0.980 32 N HN 0.356 nan 8.380 nan 0.000 0.430 33 Y N 1.963 122.262 120.300 -0.001 0.000 2.200 33 Y HA -0.059 4.491 4.550 0.000 0.000 0.290 33 Y C 2.277 178.063 175.900 -0.191 0.000 1.137 33 Y CA 1.175 59.134 58.100 -0.234 0.000 1.163 33 Y CB -0.325 38.038 38.460 -0.161 0.000 0.988 33 Y HN -0.064 nan 8.280 nan 0.000 0.518 34 L N -0.284 120.798 121.223 -0.234 0.000 2.027 34 L HA -0.229 4.111 4.340 0.000 0.000 0.206 34 L C 2.139 178.822 176.870 -0.311 0.000 1.074 34 L CA 1.549 56.171 54.840 -0.363 0.000 0.745 34 L CB -0.647 41.096 42.059 -0.526 0.000 0.898 34 L HN 0.181 nan 8.230 nan 0.000 0.433 35 D N -0.177 120.021 120.400 -0.337 0.000 2.116 35 D HA -0.252 4.388 4.640 0.000 0.000 0.193 35 D C 1.858 177.888 176.300 -0.450 0.000 0.998 35 D CA 1.374 55.041 54.000 -0.556 0.000 0.836 35 D CB -0.327 39.846 40.800 -1.046 0.000 0.951 35 D HN 0.206 nan 8.370 nan 0.000 0.449 36 F N 1.010 120.761 119.950 -0.332 0.000 2.075 36 F HA -0.188 4.339 4.527 0.000 0.000 0.297 36 F C 2.316 177.919 175.800 -0.328 0.000 1.113 36 F CA 1.776 59.676 58.000 -0.167 0.000 1.218 36 F CB -0.587 38.325 39.000 -0.147 0.000 0.984 36 F HN 0.050 nan 8.300 nan 0.000 0.472 37 H N -0.705 118.120 119.070 -0.408 0.000 2.428 37 H HA 0.027 4.583 4.556 0.000 0.000 0.296 37 H C 2.360 177.427 175.328 -0.434 0.000 1.062 37 H CA 1.495 57.211 56.048 -0.553 0.000 1.350 37 H CB -0.082 29.338 29.762 -0.570 0.000 1.403 37 H HN 0.175 nan 8.280 nan 0.000 0.533 38 R N -0.381 119.967 120.500 -0.252 0.000 2.070 38 R HA -0.141 4.199 4.340 0.000 0.000 0.233 38 R C 2.587 178.765 176.300 -0.204 0.000 1.137 38 R CA 1.396 57.376 56.100 -0.199 0.000 0.945 38 R CB -0.786 29.404 30.300 -0.183 0.000 0.845 38 R HN 0.371 nan 8.270 nan 0.000 0.430 39 c N 1.112 119.578 118.600 -0.223 0.000 2.403 39 c HA -0.142 4.428 4.570 0.000 0.000 0.277 39 c C 2.501 176.455 174.090 -0.226 0.000 1.248 39 c CA 1.205 57.445 56.329 -0.149 0.000 1.762 39 c CB -0.785 41.726 42.510 0.002 0.000 2.014 39 c HN 0.536 nan 8.230 nan 0.000 0.486 40 E N 0.322 120.260 120.200 -0.436 0.000 2.106 40 E HA -0.257 4.093 4.350 0.000 0.000 0.192 40 E C 2.234 178.694 176.600 -0.234 0.000 0.984 40 E CA 1.490 57.627 56.400 -0.439 0.000 0.806 40 E CB -0.167 29.073 29.700 -0.768 0.000 0.750 40 E HN 0.813 nan 8.360 nan 0.000 0.458 41 K N 0.149 120.430 120.400 -0.197 0.000 2.076 41 K HA 0.009 4.329 4.320 0.000 0.000 0.204 41 K C 2.080 178.625 176.600 -0.092 0.000 1.051 41 K CA 1.021 57.235 56.287 -0.122 0.000 0.949 41 K CB -0.187 32.248 32.500 -0.109 0.000 0.726 41 K HN 0.082 nan 8.250 nan 0.000 0.443 42 A N 1.752 124.516 122.820 -0.093 0.000 1.892 42 A HA -0.198 4.122 4.320 0.000 0.000 0.218 42 A C 2.177 179.729 177.584 -0.054 0.000 1.188 42 A CA 2.116 54.114 52.037 -0.065 0.000 0.631 42 A CB -0.584 18.381 19.000 -0.057 0.000 0.822 42 A HN 0.382 nan 8.150 nan 0.000 0.447 43 M N -0.249 119.312 119.600 -0.065 0.000 2.213 43 M HA -0.071 4.409 4.480 0.000 0.000 0.263 43 M C 1.981 178.254 176.300 -0.045 0.000 1.062 43 M CA 1.932 57.203 55.300 -0.050 0.000 1.105 43 M CB -2.100 30.469 32.600 -0.052 0.000 1.385 43 M HN 0.450 nan 8.290 nan 0.000 0.417 44 T N 0.509 115.029 114.554 -0.057 0.000 2.978 44 T HA 0.196 4.546 4.350 0.000 0.000 0.262 44 T C 1.866 176.546 174.700 -0.033 0.000 1.063 44 T CA 0.945 63.019 62.100 -0.042 0.000 1.140 44 T CB -0.157 68.683 68.868 -0.046 0.000 0.886 44 T HN 0.392 nan 8.240 nan 0.000 0.470 45 A N 2.968 125.765 122.820 -0.038 0.000 1.994 45 A HA -0.059 4.261 4.320 0.000 0.000 0.202 45 A C 1.920 179.490 177.584 -0.023 0.000 1.286 45 A CA 0.836 52.855 52.037 -0.029 0.000 0.653 45 A CB -0.514 18.467 19.000 -0.031 0.000 0.926 45 A HN 0.234 nan 8.150 nan 0.000 0.494 46 K N 0.254 120.641 120.400 -0.023 0.000 2.587 46 K HA -0.114 4.206 4.320 0.000 0.000 0.196 46 K C 0.929 177.521 176.600 -0.014 0.000 1.046 46 K CA 0.892 57.169 56.287 -0.017 0.000 0.930 46 K CB -1.689 30.801 32.500 -0.017 0.000 0.771 46 K HN 1.361 nan 8.250 nan 0.000 0.492 47 G N 0.914 109.705 108.800 -0.015 0.000 2.370 47 G HA2 -0.200 3.760 3.960 0.000 0.000 0.295 47 G HA3 -0.200 3.760 3.960 0.000 0.000 0.295 47 G C 0.316 175.210 174.900 -0.010 0.000 1.045 47 G CA 0.256 45.349 45.100 -0.011 0.000 1.199 47 G HN 0.614 nan 8.290 nan 0.000 0.513 48 G N -0.736 108.057 108.800 -0.012 0.000 3.209 48 G HA2 0.695 4.655 3.960 0.000 0.000 0.236 48 G HA3 0.695 4.655 3.960 0.000 0.000 0.236 48 G C -1.169 173.725 174.900 -0.009 0.000 1.329 48 G CA 0.125 45.219 45.100 -0.010 0.000 1.015 48 G HN 0.463 nan 8.290 nan 0.000 0.571 49 D N -1.590 118.806 120.400 -0.006 0.000 2.362 49 D HA 0.414 5.054 4.640 0.000 0.000 0.247 49 D C 1.107 177.408 176.300 0.000 0.000 1.050 49 D CA -0.611 53.388 54.000 -0.002 0.000 0.839 49 D CB 2.258 43.060 40.800 0.004 0.000 1.283 49 D HN 0.007 nan 8.370 nan 0.000 0.477 50 V N 2.618 122.534 119.914 0.002 0.000 2.626 50 V HA -0.179 3.941 4.120 0.000 0.000 0.252 50 V C 2.335 178.460 176.094 0.051 0.000 1.067 50 V CA 1.992 64.296 62.300 0.007 0.000 1.081 50 V CB -0.721 31.106 31.823 0.007 0.000 0.686 50 V HN 0.771 nan 8.190 nan 0.000 0.468 51 S N 1.312 117.038 115.700 0.044 0.000 2.444 51 S HA -0.225 4.245 4.470 0.000 0.000 0.244 51 S C 1.946 176.577 174.600 0.051 0.000 1.025 51 S CA 1.872 60.100 58.200 0.047 0.000 0.995 51 S CB -1.041 62.176 63.200 0.027 0.000 0.781 51 S HN 0.697 nan 8.310 nan 0.000 0.496 52 V N -1.058 118.882 119.914 0.043 0.000 2.809 52 V HA 0.035 4.155 4.120 0.000 0.000 0.256 52 V C 2.145 178.282 176.094 0.072 0.000 1.080 52 V CA 0.982 63.307 62.300 0.041 0.000 1.102 52 V CB -1.652 30.187 31.823 0.027 0.000 0.705 52 V HN 0.667 nan 8.190 nan 0.000 0.475 53 c N 0.554 119.225 118.600 0.119 0.000 2.576 53 c HA 0.192 4.762 4.570 0.000 0.000 0.267 53 c C 2.385 176.669 174.090 0.323 0.000 1.364 53 c CA 0.547 57.021 56.329 0.242 0.000 1.723 53 c CB -1.119 41.463 42.510 0.119 0.000 1.778 53 c HN 0.705 nan 8.230 nan 0.000 0.572 54 E N 1.123 121.427 120.200 0.174 0.000 2.085 54 E HA -0.201 4.149 4.350 0.000 0.000 0.194 54 E C 1.969 178.579 176.600 0.015 0.000 0.994 54 E CA 1.345 57.798 56.400 0.088 0.000 0.801 54 E CB -0.357 29.366 29.700 0.039 0.000 0.743 54 E HN 0.766 nan 8.360 nan 0.000 0.453 55 W N 0.299 121.490 121.300 -0.182 0.000 2.335 55 W HA -0.285 4.375 4.660 0.000 0.000 0.311 55 W C 1.386 177.820 176.519 -0.141 0.000 1.213 55 W CA 1.780 58.990 57.345 -0.226 0.000 1.274 55 W CB -0.637 28.629 29.460 -0.323 0.000 1.148 55 W HN 0.216 nan 8.180 nan 0.000 0.498 56 Y N 0.174 120.574 120.300 0.166 0.000 2.293 56 Y HA -0.187 4.363 4.550 0.000 0.000 0.291 56 Y C 2.823 178.719 175.900 -0.005 0.000 1.137 56 Y CA 1.600 59.771 58.100 0.118 0.000 1.202 56 Y CB -0.864 37.776 38.460 0.300 0.000 0.990 56 Y HN -0.086 nan 8.280 nan 0.000 0.537 57 R N 0.460 120.940 120.500 -0.032 0.000 2.075 57 R HA -0.135 4.205 4.340 0.000 0.000 0.232 57 R C 2.213 178.053 176.300 -0.766 0.000 1.126 57 R CA 1.048 56.757 56.100 -0.652 0.000 0.963 57 R CB 0.058 29.874 30.300 -0.807 0.000 0.858 57 R HN 0.104 nan 8.270 nan 0.000 0.435 58 R N -0.001 120.122 120.500 -0.629 0.000 2.073 58 R HA -0.017 4.323 4.340 0.000 0.000 0.229 58 R C 2.260 178.171 176.300 -0.648 0.000 1.120 58 R CA 0.900 56.513 56.100 -0.812 0.000 0.967 58 R CB -0.846 28.709 30.300 -1.242 0.000 0.862 58 R HN 0.145 nan 8.270 nan 0.000 0.436 59 V N 1.412 120.998 119.914 -0.548 0.000 2.295 59 V HA -0.277 3.843 4.120 0.000 0.000 0.246 59 V C 2.295 178.342 176.094 -0.079 0.000 1.049 59 V CA 2.107 64.252 62.300 -0.258 0.000 1.024 59 V CB -0.768 30.895 31.823 -0.265 0.000 0.648 59 V HN 0.350 nan 8.190 nan 0.000 0.447 60 Y N 0.787 121.061 120.300 -0.044 0.000 2.263 60 Y HA -0.037 4.513 4.550 0.000 0.000 0.292 60 Y C 2.238 178.156 175.900 0.030 0.000 1.130 60 Y CA 1.131 59.275 58.100 0.073 0.000 1.179 60 Y CB -0.716 37.870 38.460 0.210 0.000 0.998 60 Y HN 0.040 nan 8.280 nan 0.000 0.532 61 K N 0.364 120.324 120.400 -0.734 0.000 2.097 61 K HA -0.104 4.216 4.320 0.000 0.000 0.206 61 K C 2.285 178.767 176.600 -0.198 0.000 1.049 61 K CA 1.296 57.289 56.287 -0.489 0.000 0.933 61 K CB -0.220 31.921 32.500 -0.599 0.000 0.717 61 K HN 0.367 nan 8.250 nan 0.000 0.442 62 S N 1.173 116.781 115.700 -0.153 0.000 2.368 62 S HA -0.016 4.454 4.470 0.000 0.000 0.224 62 S C 1.920 176.497 174.600 -0.038 0.000 1.029 62 S CA 0.929 59.098 58.200 -0.052 0.000 0.988 62 S CB 0.030 63.251 63.200 0.034 0.000 0.838 62 S HN 0.195 nan 8.310 nan 0.000 0.462 63 L N 0.150 121.369 121.223 -0.007 0.000 2.253 63 L HA 0.154 4.494 4.340 0.000 0.000 0.205 63 L C 0.521 177.362 176.870 -0.049 0.000 1.078 63 L CA -0.022 54.812 54.840 -0.010 0.000 0.805 63 L CB -0.134 41.947 42.059 0.038 0.000 0.963 63 L HN 0.247 nan 8.230 nan 0.000 0.459 64 c N 1.225 119.844 118.600 0.031 0.000 2.593 64 c HA 0.276 4.846 4.570 0.000 0.000 0.409 64 c C -1.767 172.181 174.090 -0.237 0.000 1.304 64 c CA -1.348 54.953 56.329 -0.046 0.000 2.007 64 c CB -0.018 42.643 42.510 0.252 0.000 2.614 64 c HN 0.086 nan 8.230 nan 0.000 0.585 65 P HA 0.074 nan 4.420 nan 0.000 0.264 65 P C 0.896 178.023 177.300 -0.289 0.000 1.183 65 P CA 0.359 63.125 63.100 -0.556 0.000 0.763 65 P CB 0.332 31.380 31.700 -1.087 0.000 0.807 66 I N 1.659 122.132 120.570 -0.163 0.000 2.248 66 I HA -0.336 3.834 4.170 0.000 0.000 0.248 66 I C 2.112 178.201 176.117 -0.046 0.000 1.107 66 I CA 2.262 63.523 61.300 -0.064 0.000 1.373 66 I CB -0.562 37.409 38.000 -0.049 0.000 1.055 66 I HN 0.431 nan 8.210 nan 0.000 0.418 67 S N -0.454 115.212 115.700 -0.056 0.000 2.428 67 S HA -0.153 4.317 4.470 0.000 0.000 0.230 67 S C 1.626 176.234 174.600 0.014 0.000 1.014 67 S CA 0.331 58.533 58.200 0.002 0.000 0.957 67 S CB -0.576 62.647 63.200 0.039 0.000 0.784 67 S HN 0.450 nan 8.310 nan 0.000 0.499 68 W N 1.895 122.949 121.300 -0.409 0.000 2.379 68 W HA 0.137 4.797 4.660 0.000 0.000 0.307 68 W C 2.584 178.526 176.519 -0.962 0.000 1.200 68 W CA -0.208 56.611 57.345 -0.876 0.000 1.297 68 W CB -1.272 27.582 29.460 -1.010 0.000 1.140 68 W HN 0.134 nan 8.180 nan 0.000 0.507 69 V N -0.112 119.659 119.914 -0.238 0.000 2.287 69 V HA -0.329 3.791 4.120 0.000 0.000 0.248 69 V C 2.472 178.609 176.094 0.072 0.000 1.053 69 V CA 2.281 64.582 62.300 0.001 0.000 1.027 69 V CB -1.477 30.501 31.823 0.258 0.000 0.646 69 V HN 0.245 nan 8.190 nan 0.000 0.447 70 S N -0.599 115.124 115.700 0.038 0.000 2.359 70 S HA -0.249 4.221 4.470 0.000 0.000 0.224 70 S C 2.086 176.720 174.600 0.058 0.000 1.035 70 S CA 2.514 60.751 58.200 0.062 0.000 1.018 70 S CB -0.419 62.801 63.200 0.033 0.000 0.876 70 S HN 0.695 nan 8.310 nan 0.000 0.448 71 T N 0.860 115.402 114.554 -0.020 0.000 2.777 71 T HA -0.065 4.285 4.350 0.000 0.000 0.266 71 T C 1.346 176.151 174.700 0.175 0.000 1.040 71 T CA 1.251 63.357 62.100 0.010 0.000 1.141 71 T CB -0.351 68.454 68.868 -0.105 0.000 0.868 71 T HN 0.526 nan 8.240 nan 0.000 0.444 72 W N 2.054 123.389 121.300 0.058 0.000 2.358 72 W HA -0.007 4.653 4.660 0.000 0.000 0.303 72 W C 2.010 178.566 176.519 0.062 0.000 1.208 72 W CA 0.232 57.641 57.345 0.106 0.000 1.274 72 W CB -1.180 28.164 29.460 -0.194 0.000 1.138 72 W HN 0.307 nan 8.180 nan 0.000 0.515 73 D N 0.148 120.727 120.400 0.299 0.000 2.104 73 D HA -0.166 4.474 4.640 0.000 0.000 0.194 73 D C 1.560 177.929 176.300 0.115 0.000 0.994 73 D CA 1.724 55.827 54.000 0.172 0.000 0.830 73 D CB -0.603 40.311 40.800 0.190 0.000 0.959 73 D HN 0.066 nan 8.370 nan 0.000 0.452 74 D N 0.286 120.763 120.400 0.128 0.000 2.117 74 D HA -0.101 4.539 4.640 0.000 0.000 0.197 74 D C 2.181 178.549 176.300 0.113 0.000 0.987 74 D CA 0.703 54.763 54.000 0.099 0.000 0.829 74 D CB -0.159 40.694 40.800 0.088 0.000 0.961 74 D HN 0.214 nan 8.370 nan 0.000 0.460 75 R N 0.318 120.925 120.500 0.179 0.000 2.092 75 R HA 0.063 4.403 4.340 0.000 0.000 0.231 75 R C 2.423 178.835 176.300 0.185 0.000 1.119 75 R CA 0.627 56.854 56.100 0.210 0.000 0.970 75 R CB -0.027 30.473 30.300 0.333 0.000 0.864 75 R HN 0.145 nan 8.270 nan 0.000 0.440 76 R N 0.384 120.953 120.500 0.114 0.000 2.103 76 R HA -0.135 4.205 4.340 0.000 0.000 0.242 76 R C 2.287 178.590 176.300 0.004 0.000 1.142 76 R CA 1.655 57.741 56.100 -0.023 0.000 0.960 76 R CB -0.387 29.752 30.300 -0.269 0.000 0.858 76 R HN 0.217 nan 8.270 nan 0.000 0.439 77 A N 0.751 123.582 122.820 0.017 0.000 1.968 77 A HA -0.161 4.159 4.320 0.000 0.000 0.217 77 A C 1.928 179.534 177.584 0.035 0.000 1.169 77 A CA 1.115 53.165 52.037 0.022 0.000 0.638 77 A CB -0.264 18.753 19.000 0.028 0.000 0.812 77 A HN 0.379 nan 8.150 nan 0.000 0.446 78 E N -0.945 119.287 120.200 0.053 0.000 2.427 78 E HA 0.138 4.488 4.350 0.000 0.000 0.196 78 E C 1.125 177.757 176.600 0.053 0.000 1.028 78 E CA 0.571 57.002 56.400 0.052 0.000 0.864 78 E CB -0.225 29.512 29.700 0.062 0.000 0.813 78 E HN 0.696 nan 8.360 nan 0.000 0.514 79 G N 0.773 109.611 108.800 0.062 0.000 2.136 79 G HA2 -0.285 3.675 3.960 0.000 0.000 0.242 79 G HA3 -0.285 3.675 3.960 0.000 0.000 0.242 79 G C 0.739 175.688 174.900 0.082 0.000 0.989 79 G CA 0.812 45.950 45.100 0.063 0.000 0.682 79 G HN 0.426 nan 8.290 nan 0.000 0.522 80 T N -2.694 111.928 114.554 0.114 0.000 3.132 80 T HA 0.512 4.862 4.350 0.000 0.000 0.274 80 T C 0.517 175.301 174.700 0.140 0.000 1.011 80 T CA -0.174 61.985 62.100 0.098 0.000 0.899 80 T CB 0.226 69.140 68.868 0.075 0.000 1.089 80 T HN 0.708 nan 8.240 nan 0.000 0.543 81 F N 5.029 125.001 119.950 0.035 0.000 2.504 81 F HA 0.374 4.901 4.527 0.000 0.000 0.369 81 F C -1.180 174.642 175.800 0.038 0.000 1.082 81 F CA -2.184 55.844 58.000 0.047 0.000 1.216 81 F CB 1.314 40.333 39.000 0.031 0.000 1.108 81 F HN -0.059 nan 8.300 nan 0.000 0.554 82 P HA 0.155 nan 4.420 nan 0.000 0.245 82 P C 0.369 177.496 177.300 -0.289 0.000 1.203 82 P CA 0.265 63.183 63.100 -0.303 0.000 0.792 82 P CB 0.199 31.735 31.700 -0.273 0.000 0.997 83 G N 0.872 109.332 108.800 -0.568 0.000 2.507 83 G HA2 0.322 4.282 3.960 0.000 0.000 0.271 83 G HA3 0.322 4.282 3.960 0.000 0.000 0.271 83 G C -0.639 174.292 174.900 0.050 0.000 1.189 83 G CA -0.540 44.472 45.100 -0.145 0.000 0.859 83 G HN 0.029 nan 8.290 nan 0.000 0.542 84 K N 0.650 121.071 120.400 0.036 0.000 2.312 84 K HA 0.443 4.763 4.320 0.000 0.000 0.287 84 K C -0.295 176.314 176.600 0.016 0.000 1.062 84 K CA 0.053 56.361 56.287 0.035 0.000 0.934 84 K CB 1.419 33.922 32.500 0.005 0.000 1.027 84 K HN 0.310 nan 8.250 nan 0.000 0.478 85 I N 0.000 120.582 120.570 0.020 0.000 2.984 85 I HA 0.000 4.170 4.170 0.000 0.000 0.288 85 I CA 0.000 61.272 61.300 -0.047 0.000 1.566 85 I CB 0.000 37.943 38.000 -0.096 0.000 1.214 85 I HN 0.000 nan 8.210 nan 0.000 0.494