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 2xki_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVNWAAVVDD FYQELFKAHP EYQNKFGFKG VALGSLKGNA AYKTQAGKTV DATA SEQUENCE DYINAAIGGS ADAAGLASRH KGRNVGSAEF HNAKACLAKA CSAHGAPDLG DATA SEQUENCE HAIDDILSHL 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.232 176.300 -0.113 0.000 1.140 0 M CA 0.000 55.277 55.300 -0.039 0.000 0.988 0 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 1 V N 2.416 122.206 119.914 -0.206 0.000 2.617 1 V HA -0.043 4.077 4.120 -0.000 0.000 0.304 1 V C 0.637 176.414 176.094 -0.527 0.000 1.040 1 V CA 0.225 62.230 62.300 -0.492 0.000 1.149 1 V CB 0.229 31.465 31.823 -0.978 0.000 0.914 1 V HN 0.777 nan 8.190 nan 0.000 0.487 2 N N 4.075 122.516 118.700 -0.432 0.000 3.050 2 N HA 0.087 4.826 4.740 -0.000 0.000 0.289 2 N C 0.677 176.016 175.510 -0.286 0.000 1.209 2 N CA 0.004 52.900 53.050 -0.257 0.000 1.154 2 N CB -0.173 38.227 38.487 -0.144 0.000 1.444 2 N HN 0.730 nan 8.380 nan 0.000 0.529 3 W N 1.655 122.923 121.300 -0.053 0.000 2.392 3 W HA -0.103 4.554 4.660 -0.005 0.000 0.279 3 W C 2.152 178.635 176.519 -0.060 0.000 1.225 3 W CA 0.668 57.974 57.345 -0.065 0.000 1.233 3 W CB 0.009 29.446 29.460 -0.038 0.000 1.122 3 W HN 0.512 nan 8.180 nan 0.000 0.561 4 A N 0.585 123.501 122.820 0.160 0.000 1.902 4 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 4 A C 2.066 179.691 177.584 0.069 0.000 1.181 4 A CA 2.285 54.392 52.037 0.117 0.000 0.623 4 A CB -1.163 17.891 19.000 0.090 0.000 0.818 4 A HN 0.211 nan 8.150 nan 0.000 0.443 5 A N -0.727 122.071 122.820 -0.036 0.000 1.929 5 A HA 0.088 4.408 4.320 -0.000 0.000 0.216 5 A C 2.205 179.616 177.584 -0.289 0.000 1.176 5 A CA 1.519 53.487 52.037 -0.116 0.000 0.628 5 A CB -0.827 18.091 19.000 -0.137 0.000 0.816 5 A HN 0.354 nan 8.150 nan 0.000 0.444 6 V N -0.312 119.358 119.914 -0.407 0.000 2.287 6 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 6 V C 2.562 178.700 176.094 0.073 0.000 1.053 6 V CA 2.096 64.250 62.300 -0.243 0.000 1.027 6 V CB -0.769 31.062 31.823 0.014 0.000 0.646 6 V HN 0.365 nan 8.190 nan 0.000 0.447 7 V N 0.096 120.096 119.914 0.143 0.000 2.407 7 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 7 V C 2.273 178.565 176.094 0.332 0.000 1.055 7 V CA 2.073 64.498 62.300 0.208 0.000 1.049 7 V CB -0.681 31.259 31.823 0.195 0.000 0.662 7 V HN 0.574 nan 8.190 nan 0.000 0.455 8 D N 0.050 120.634 120.400 0.306 0.000 2.117 8 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 8 D C 1.903 178.362 176.300 0.266 0.000 0.987 8 D CA 1.408 55.627 54.000 0.365 0.000 0.829 8 D CB -0.297 40.649 40.800 0.242 0.000 0.961 8 D HN 0.409 nan 8.370 nan 0.000 0.460 9 D N -0.180 120.343 120.400 0.206 0.000 2.144 9 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 9 D C 1.831 178.228 176.300 0.161 0.000 0.978 9 D CA 0.242 54.354 54.000 0.187 0.000 0.833 9 D CB -0.426 40.527 40.800 0.256 0.000 0.961 9 D HN 0.180 nan 8.370 nan 0.000 0.470 10 F N 0.857 120.814 119.950 0.010 0.000 2.069 10 F HA -0.275 4.255 4.527 0.004 0.000 0.298 10 F C 2.096 177.797 175.800 -0.166 0.000 1.113 10 F CA 1.477 59.415 58.000 -0.103 0.000 1.214 10 F CB -0.881 37.999 39.000 -0.200 0.000 0.978 10 F HN -0.016 nan 8.300 nan 0.000 0.474 11 Y N 0.444 120.525 120.300 -0.365 0.000 2.181 11 Y HA -0.267 4.276 4.550 -0.012 0.000 0.288 11 Y C 2.716 178.378 175.900 -0.396 0.000 1.146 11 Y CA 1.392 59.144 58.100 -0.580 0.000 1.164 11 Y CB -0.486 37.937 38.460 -0.062 0.000 0.982 11 Y HN 0.126 nan 8.280 nan 0.000 0.515 12 Q N 0.325 120.137 119.800 0.020 0.000 2.061 12 Q HA -0.191 4.148 4.340 -0.000 0.000 0.204 12 Q C 2.016 177.992 176.000 -0.039 0.000 0.984 12 Q CA 1.354 57.171 55.803 0.022 0.000 0.846 12 Q CB -0.335 28.426 28.738 0.038 0.000 0.902 12 Q HN 0.554 nan 8.270 nan 0.000 0.421 13 E N 0.566 120.715 120.200 -0.085 0.000 2.051 13 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 13 E C 2.168 178.679 176.600 -0.148 0.000 0.991 13 E CA 0.477 56.829 56.400 -0.079 0.000 0.799 13 E CB -0.325 29.362 29.700 -0.023 0.000 0.748 13 E HN 0.179 nan 8.360 nan 0.000 0.449 14 L N 0.236 121.241 121.223 -0.363 0.000 1.994 14 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 14 L C 2.133 178.894 176.870 -0.181 0.000 1.071 14 L CA 1.636 56.244 54.840 -0.387 0.000 0.745 14 L CB -0.464 41.038 42.059 -0.928 0.000 0.892 14 L HN -0.036 nan 8.230 nan 0.000 0.431 15 F N -0.270 119.667 119.950 -0.021 0.000 2.456 15 F HA 0.009 4.528 4.527 -0.014 0.000 0.298 15 F C 2.411 178.178 175.800 -0.056 0.000 1.104 15 F CA 0.880 58.883 58.000 0.005 0.000 1.435 15 F CB -0.914 38.118 39.000 0.054 0.000 1.078 15 F HN 0.127 nan 8.300 nan 0.000 0.546 16 K N 0.734 121.181 120.400 0.079 0.000 2.057 16 K HA -0.119 4.200 4.320 -0.000 0.000 0.207 16 K C 2.192 178.730 176.600 -0.105 0.000 1.049 16 K CA 1.398 57.681 56.287 -0.007 0.000 0.931 16 K CB -0.206 32.281 32.500 -0.021 0.000 0.714 16 K HN 0.163 nan 8.250 nan 0.000 0.440 17 A N 0.043 122.743 122.820 -0.200 0.000 2.021 17 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 17 A C 0.298 177.389 177.584 -0.822 0.000 1.163 17 A CA 0.722 52.472 52.037 -0.478 0.000 0.676 17 A CB -0.057 18.633 19.000 -0.517 0.000 0.818 17 A HN 0.402 nan 8.150 nan 0.000 0.453 18 H N -1.488 117.455 119.070 -0.212 0.000 2.429 18 H HA 0.208 4.765 4.556 0.002 0.000 0.231 18 H C -2.336 172.876 175.328 -0.193 0.000 1.416 18 H CA -1.492 54.297 56.048 -0.431 0.000 1.443 18 H CB 0.628 29.642 29.762 -1.247 0.000 1.591 18 H HN 0.236 nan 8.280 nan 0.000 0.507 19 P HA -0.179 nan 4.420 nan 0.000 0.220 19 P C 1.767 179.126 177.300 0.098 0.000 1.148 19 P CA 1.107 64.251 63.100 0.073 0.000 0.803 19 P CB 0.437 32.148 31.700 0.017 0.000 0.782 20 E N -0.928 119.329 120.200 0.095 0.000 2.265 20 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 20 E C 1.411 178.199 176.600 0.314 0.000 0.996 20 E CA 1.241 57.734 56.400 0.155 0.000 0.832 20 E CB -1.257 28.530 29.700 0.144 0.000 0.756 20 E HN 0.261 nan 8.360 nan 0.000 0.491 21 Y N 1.621 122.074 120.300 0.254 0.000 2.274 21 Y HA -0.129 4.423 4.550 0.002 0.000 0.290 21 Y C 2.520 178.645 175.900 0.375 0.000 1.145 21 Y CA 1.071 59.382 58.100 0.351 0.000 1.203 21 Y CB -1.005 37.767 38.460 0.519 0.000 0.984 21 Y HN 0.226 nan 8.280 nan 0.000 0.533 22 Q N 0.317 120.280 119.800 0.271 0.000 2.291 22 Q HA -0.165 4.175 4.340 -0.000 0.000 0.206 22 Q C 1.415 177.396 176.000 -0.031 0.000 0.976 22 Q CA 1.027 56.697 55.803 -0.221 0.000 0.875 22 Q CB 0.006 28.336 28.738 -0.680 0.000 0.927 22 Q HN 0.396 nan 8.270 nan 0.000 0.450 23 N N 0.611 119.329 118.700 0.030 0.000 2.453 23 N HA -0.110 4.629 4.740 -0.000 0.000 0.183 23 N C 0.774 176.246 175.510 -0.064 0.000 1.041 23 N CA 0.946 53.985 53.050 -0.019 0.000 0.900 23 N CB 0.052 38.545 38.487 0.010 0.000 0.961 23 N HN 0.276 nan 8.380 nan 0.000 0.443 24 K N -0.588 119.764 120.400 -0.081 0.000 2.487 24 K HA 0.089 4.409 4.320 -0.000 0.000 0.192 24 K C -0.107 176.206 176.600 -0.479 0.000 1.027 24 K CA 0.241 56.362 56.287 -0.276 0.000 1.054 24 K CB 0.201 32.493 32.500 -0.347 0.000 0.824 24 K HN 0.044 nan 8.250 nan 0.000 0.510 25 F N -1.135 118.600 119.950 -0.357 0.000 2.509 25 F HA 0.289 4.821 4.527 0.008 0.000 0.334 25 F C 1.708 177.184 175.800 -0.540 0.000 1.060 25 F CA -0.918 56.727 58.000 -0.593 0.000 0.997 25 F CB 0.931 39.099 39.000 -1.387 0.000 1.271 25 F HN -0.151 nan 8.300 nan 0.000 0.488 26 G N 0.184 108.864 108.800 -0.200 0.000 2.679 26 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.212 26 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.212 26 G C 0.668 175.573 174.900 0.009 0.000 1.137 26 G CA 0.256 45.324 45.100 -0.054 0.000 0.787 26 G HN 0.533 nan 8.290 nan 0.000 0.534 27 F N -0.138 119.863 119.950 0.086 0.000 2.684 27 F HA 0.507 5.036 4.527 0.004 0.000 0.298 27 F C 0.751 176.524 175.800 -0.044 0.000 1.120 27 F CA -1.860 56.145 58.000 0.007 0.000 1.332 27 F CB -0.298 38.694 39.000 -0.013 0.000 0.986 27 F HN -0.172 nan 8.300 nan 0.000 0.524 28 K N 1.640 121.960 120.400 -0.133 0.000 2.543 28 K HA 0.221 4.541 4.320 -0.000 0.000 0.279 28 K C 1.423 178.008 176.600 -0.024 0.000 1.001 28 K CA 1.441 57.673 56.287 -0.092 0.000 1.088 28 K CB -0.062 32.386 32.500 -0.085 0.000 0.863 28 K HN 0.699 nan 8.250 nan 0.000 0.488 29 G N 2.028 110.810 108.800 -0.031 0.000 2.253 29 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.251 29 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.251 29 G C 0.005 174.898 174.900 -0.011 0.000 0.998 29 G CA 0.119 45.208 45.100 -0.018 0.000 0.621 29 G HN 0.577 nan 8.290 nan 0.000 0.524 30 V N 2.292 122.209 119.914 0.006 0.000 2.572 30 V HA 0.552 4.672 4.120 -0.000 0.000 0.291 30 V C 1.322 177.391 176.094 -0.042 0.000 1.039 30 V CA -0.084 62.212 62.300 -0.006 0.000 1.055 30 V CB 0.977 32.811 31.823 0.019 0.000 0.969 30 V HN 1.252 nan 8.190 nan 0.000 0.482 31 A N 5.138 127.931 122.820 -0.046 0.000 2.561 31 A HA 0.218 4.538 4.320 -0.000 0.000 0.234 31 A C 1.258 178.792 177.584 -0.083 0.000 1.055 31 A CA -0.102 51.904 52.037 -0.052 0.000 0.756 31 A CB -0.049 18.925 19.000 -0.043 0.000 0.986 31 A HN 0.919 nan 8.150 nan 0.000 0.505 32 L N 2.622 123.804 121.223 -0.068 0.000 2.079 32 L HA -0.179 4.160 4.340 -0.000 0.000 0.210 32 L C 2.559 179.358 176.870 -0.119 0.000 1.081 32 L CA 1.634 56.424 54.840 -0.083 0.000 0.752 32 L CB -0.622 41.425 42.059 -0.020 0.000 0.896 32 L HN 0.910 nan 8.230 nan 0.000 0.433 33 G N -1.774 106.975 108.800 -0.084 0.000 2.776 33 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.209 33 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.209 33 G C 1.476 176.317 174.900 -0.099 0.000 1.145 33 G CA 0.553 45.605 45.100 -0.080 0.000 0.791 33 G HN 0.316 nan 8.290 nan 0.000 0.530 34 S N -0.436 115.191 115.700 -0.123 0.000 2.539 34 S HA 0.242 4.711 4.470 -0.000 0.000 0.221 34 S C 2.035 176.515 174.600 -0.200 0.000 0.987 34 S CA -0.504 57.622 58.200 -0.123 0.000 0.929 34 S CB 0.209 63.359 63.200 -0.082 0.000 0.832 34 S HN 0.281 nan 8.310 nan 0.000 0.492 35 L N 1.098 122.112 121.223 -0.348 0.000 2.079 35 L HA -0.139 4.200 4.340 -0.000 0.000 0.210 35 L C 2.205 178.750 176.870 -0.542 0.000 1.081 35 L CA 0.946 55.392 54.840 -0.657 0.000 0.752 35 L CB -0.389 40.932 42.059 -1.229 0.000 0.896 35 L HN 0.124 nan 8.230 nan 0.000 0.433 36 K N 0.235 120.427 120.400 -0.348 0.000 2.280 36 K HA -0.062 4.258 4.320 -0.000 0.000 0.202 36 K C 1.699 178.282 176.600 -0.028 0.000 1.047 36 K CA 1.090 57.315 56.287 -0.104 0.000 0.942 36 K CB -0.729 31.740 32.500 -0.052 0.000 0.739 36 K HN 0.352 nan 8.250 nan 0.000 0.457 37 G N 0.601 109.364 108.800 -0.061 0.000 3.371 37 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.248 37 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.248 37 G C 0.072 174.967 174.900 -0.008 0.000 1.161 37 G CA -0.345 44.742 45.100 -0.023 0.000 0.796 37 G HN 0.157 nan 8.290 nan 0.000 0.539 38 N N 0.414 119.111 118.700 -0.005 0.000 2.372 38 N HA 0.414 5.154 4.740 -0.000 0.000 0.291 38 N C 1.151 176.706 175.510 0.075 0.000 1.024 38 N CA -0.018 53.050 53.050 0.030 0.000 0.873 38 N CB 2.023 40.515 38.487 0.007 0.000 1.206 38 N HN -0.092 nan 8.380 nan 0.000 0.486 39 A N 3.742 126.606 122.820 0.074 0.000 1.930 39 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 39 A C 2.032 179.675 177.584 0.098 0.000 1.175 39 A CA 1.751 53.831 52.037 0.072 0.000 0.627 39 A CB -0.687 18.349 19.000 0.060 0.000 0.815 39 A HN 0.773 nan 8.150 nan 0.000 0.443 40 A N -1.365 121.549 122.820 0.156 0.000 1.902 40 A HA -0.125 4.194 4.320 -0.000 0.000 0.217 40 A C 2.140 179.887 177.584 0.271 0.000 1.181 40 A CA 1.672 53.855 52.037 0.243 0.000 0.623 40 A CB -0.820 18.378 19.000 0.330 0.000 0.818 40 A HN 0.744 nan 8.150 nan 0.000 0.443 41 Y N 0.576 120.871 120.300 -0.009 0.000 2.181 41 Y HA -0.198 4.360 4.550 0.013 0.000 0.288 41 Y C 2.345 178.098 175.900 -0.245 0.000 1.146 41 Y CA 2.322 60.121 58.100 -0.500 0.000 1.164 41 Y CB -0.241 37.691 38.460 -0.879 0.000 0.982 41 Y HN 0.311 nan 8.280 nan 0.000 0.515 42 K N -0.698 119.627 120.400 -0.126 0.000 2.063 42 K HA -0.184 4.135 4.320 -0.000 0.000 0.208 42 K C 1.927 178.446 176.600 -0.136 0.000 1.048 42 K CA 2.095 58.308 56.287 -0.123 0.000 0.928 42 K CB -0.331 32.175 32.500 0.011 0.000 0.713 42 K HN 0.328 nan 8.250 nan 0.000 0.442 43 T N 1.114 115.636 114.554 -0.053 0.000 2.777 43 T HA -0.107 4.243 4.350 -0.000 0.000 0.266 43 T C 1.808 176.506 174.700 -0.003 0.000 1.040 43 T CA 1.006 63.105 62.100 -0.002 0.000 1.141 43 T CB -0.099 68.799 68.868 0.050 0.000 0.868 43 T HN 0.249 nan 8.240 nan 0.000 0.444 44 Q N 0.828 120.621 119.800 -0.012 0.000 2.079 44 Q HA 0.091 4.431 4.340 -0.000 0.000 0.200 44 Q C 2.681 178.686 176.000 0.009 0.000 0.974 44 Q CA 1.541 57.389 55.803 0.075 0.000 0.840 44 Q CB -0.872 28.007 28.738 0.234 0.000 0.898 44 Q HN 0.563 nan 8.270 nan 0.000 0.430 45 A N 0.527 123.159 122.820 -0.314 0.000 1.933 45 A HA -0.082 4.237 4.320 -0.000 0.000 0.218 45 A C 2.328 179.926 177.584 0.023 0.000 1.175 45 A CA 1.797 53.758 52.037 -0.126 0.000 0.628 45 A CB -1.037 17.651 19.000 -0.521 0.000 0.814 45 A HN 0.447 nan 8.150 nan 0.000 0.444 46 G N -0.344 108.444 108.800 -0.021 0.000 2.418 46 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 46 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 46 G C 1.661 176.602 174.900 0.068 0.000 1.158 46 G CA 1.051 46.170 45.100 0.032 0.000 0.771 46 G HN 0.576 nan 8.290 nan 0.000 0.545 47 K N -0.105 120.347 120.400 0.086 0.000 2.148 47 K HA -0.044 4.276 4.320 -0.000 0.000 0.204 47 K C 2.722 179.414 176.600 0.155 0.000 1.050 47 K CA 1.451 57.809 56.287 0.118 0.000 0.942 47 K CB -0.203 32.377 32.500 0.133 0.000 0.724 47 K HN 0.220 nan 8.250 nan 0.000 0.446 48 T N 0.978 115.635 114.554 0.171 0.000 2.777 48 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 48 T C 2.028 176.787 174.700 0.098 0.000 1.040 48 T CA 0.994 63.191 62.100 0.162 0.000 1.141 48 T CB -0.145 68.835 68.868 0.186 0.000 0.868 48 T HN -0.065 nan 8.240 nan 0.000 0.444 49 V N 2.255 122.221 119.914 0.087 0.000 2.332 49 V HA -0.192 3.927 4.120 -0.000 0.000 0.248 49 V C 2.364 178.460 176.094 0.004 0.000 1.055 49 V CA 1.776 64.106 62.300 0.050 0.000 1.038 49 V CB -0.600 31.282 31.823 0.098 0.000 0.651 49 V HN 0.427 nan 8.190 nan 0.000 0.450 50 D N -1.104 119.321 120.400 0.041 0.000 2.123 50 D HA -0.217 4.423 4.640 -0.000 0.000 0.196 50 D C 1.929 178.215 176.300 -0.024 0.000 0.992 50 D CA 1.639 55.648 54.000 0.016 0.000 0.833 50 D CB -0.337 40.491 40.800 0.046 0.000 0.954 50 D HN 0.581 nan 8.370 nan 0.000 0.455 51 Y N 1.256 121.525 120.300 -0.053 0.000 2.145 51 Y HA -0.159 4.390 4.550 -0.002 0.000 0.286 51 Y C 2.279 178.089 175.900 -0.150 0.000 1.145 51 Y CA 1.216 59.274 58.100 -0.069 0.000 1.148 51 Y CB -0.324 38.120 38.460 -0.026 0.000 0.981 51 Y HN -0.098 nan 8.280 nan 0.000 0.507 52 I N 0.352 120.826 120.570 -0.159 0.000 2.163 52 I HA -0.397 3.773 4.170 -0.000 0.000 0.243 52 I C 1.860 177.680 176.117 -0.494 0.000 1.085 52 I CA 2.116 63.173 61.300 -0.406 0.000 1.347 52 I CB -0.534 37.111 38.000 -0.593 0.000 1.044 52 I HN 0.331 nan 8.210 nan 0.000 0.408 53 N N 0.440 118.915 118.700 -0.375 0.000 2.244 53 N HA -0.122 4.618 4.740 -0.000 0.000 0.183 53 N C 1.895 177.264 175.510 -0.234 0.000 1.016 53 N CA 1.047 53.940 53.050 -0.263 0.000 0.866 53 N CB -0.132 38.283 38.487 -0.119 0.000 0.980 53 N HN 0.344 nan 8.380 nan 0.000 0.430 54 A N 0.973 123.621 122.820 -0.287 0.000 1.898 54 A HA 0.060 4.380 4.320 -0.000 0.000 0.216 54 A C 2.294 179.667 177.584 -0.351 0.000 1.181 54 A CA 1.504 53.361 52.037 -0.300 0.000 0.620 54 A CB -0.757 18.039 19.000 -0.341 0.000 0.819 54 A HN 0.324 nan 8.150 nan 0.000 0.442 55 A N 0.054 122.584 122.820 -0.483 0.000 1.902 55 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 55 A C 2.095 179.543 177.584 -0.226 0.000 1.181 55 A CA 1.525 53.340 52.037 -0.370 0.000 0.623 55 A CB -0.600 18.181 19.000 -0.366 0.000 0.818 55 A HN 0.487 nan 8.150 nan 0.000 0.443 56 I N -0.380 120.053 120.570 -0.229 0.000 2.315 56 I HA -0.163 4.007 4.170 -0.000 0.000 0.248 56 I C 2.488 178.546 176.117 -0.098 0.000 1.117 56 I CA 1.141 62.357 61.300 -0.140 0.000 1.404 56 I CB -0.390 37.533 38.000 -0.128 0.000 1.071 56 I HN 0.396 nan 8.210 nan 0.000 0.419 57 G N -0.434 108.298 108.800 -0.115 0.000 2.712 57 G HA2 0.187 4.147 3.960 -0.000 0.000 0.212 57 G HA3 0.187 4.147 3.960 -0.000 0.000 0.212 57 G C 1.336 176.189 174.900 -0.078 0.000 1.142 57 G CA 0.602 45.654 45.100 -0.080 0.000 0.789 57 G HN 0.569 nan 8.290 nan 0.000 0.535 58 G N -0.408 108.332 108.800 -0.100 0.000 2.159 58 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.227 58 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.227 58 G C 1.098 175.948 174.900 -0.084 0.000 0.986 58 G CA 0.920 45.971 45.100 -0.081 0.000 0.651 58 G HN 1.365 nan 8.290 nan 0.000 0.523 59 S N -0.880 114.754 115.700 -0.110 0.000 2.578 59 S HA 0.720 5.190 4.470 -0.000 0.000 0.231 59 S C 1.130 175.656 174.600 -0.124 0.000 0.994 59 S CA 1.155 59.297 58.200 -0.096 0.000 0.956 59 S CB 0.732 63.884 63.200 -0.081 0.000 0.870 59 S HN 1.852 nan 8.310 nan 0.000 0.494 60 A N 1.857 124.559 122.820 -0.197 0.000 2.477 60 A HA 0.388 4.708 4.320 -0.000 0.000 0.246 60 A C 0.079 177.619 177.584 -0.073 0.000 1.078 60 A CA -0.096 51.778 52.037 -0.273 0.000 0.770 60 A CB -0.034 18.633 19.000 -0.555 0.000 1.011 60 A HN 0.357 nan 8.150 nan 0.000 0.494 61 D N 2.392 122.813 120.400 0.034 0.000 2.524 61 D HA 0.480 5.120 4.640 -0.000 0.000 0.222 61 D C 1.019 177.384 176.300 0.108 0.000 1.142 61 D CA 0.374 54.403 54.000 0.048 0.000 0.973 61 D CB 0.457 41.277 40.800 0.033 0.000 1.025 61 D HN 0.463 nan 8.370 nan 0.000 0.519 62 A N 3.165 126.037 122.820 0.088 0.000 1.933 62 A HA 0.006 4.326 4.320 -0.000 0.000 0.218 62 A C 2.152 179.649 177.584 -0.146 0.000 1.175 62 A CA 1.564 53.655 52.037 0.090 0.000 0.628 62 A CB -0.444 18.653 19.000 0.162 0.000 0.814 62 A HN 0.564 nan 8.150 nan 0.000 0.444 63 A N -0.440 122.114 122.820 -0.443 0.000 1.898 63 A HA 0.143 4.463 4.320 -0.000 0.000 0.216 63 A C 2.396 179.807 177.584 -0.289 0.000 1.181 63 A CA 1.855 53.442 52.037 -0.750 0.000 0.620 63 A CB -1.324 17.189 19.000 -0.811 0.000 0.819 63 A HN 0.696 nan 8.150 nan 0.000 0.442 64 G N -0.445 108.260 108.800 -0.160 0.000 2.408 64 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.217 64 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.217 64 G C 1.495 176.370 174.900 -0.042 0.000 1.150 64 G CA 1.142 46.197 45.100 -0.075 0.000 0.776 64 G HN 0.431 nan 8.290 nan 0.000 0.542 65 L N 1.162 122.366 121.223 -0.031 0.000 2.056 65 L HA 0.211 4.550 4.340 -0.000 0.000 0.207 65 L C 3.116 180.003 176.870 0.029 0.000 1.078 65 L CA 1.953 56.785 54.840 -0.013 0.000 0.749 65 L CB -0.562 41.381 42.059 -0.193 0.000 0.901 65 L HN 0.228 nan 8.230 nan 0.000 0.433 66 A N -1.629 121.123 122.820 -0.113 0.000 1.883 66 A HA -0.262 4.057 4.320 -0.000 0.000 0.217 66 A C 2.534 180.095 177.584 -0.037 0.000 1.186 66 A CA 2.084 54.031 52.037 -0.151 0.000 0.624 66 A CB -1.219 17.697 19.000 -0.139 0.000 0.822 66 A HN 0.497 nan 8.150 nan 0.000 0.444 67 S N -0.829 114.844 115.700 -0.045 0.000 2.382 67 S HA -0.184 4.285 4.470 -0.000 0.000 0.228 67 S C 2.171 176.759 174.600 -0.020 0.000 1.027 67 S CA 1.563 59.745 58.200 -0.031 0.000 0.991 67 S CB -0.316 62.855 63.200 -0.047 0.000 0.823 67 S HN 0.610 nan 8.310 nan 0.000 0.469 68 R N -0.828 119.659 120.500 -0.021 0.000 2.092 68 R HA -0.027 4.313 4.340 -0.000 0.000 0.231 68 R C 2.205 178.436 176.300 -0.115 0.000 1.119 68 R CA 1.659 57.715 56.100 -0.072 0.000 0.970 68 R CB -0.381 29.862 30.300 -0.095 0.000 0.864 68 R HN 0.548 nan 8.270 nan 0.000 0.440 69 H N 0.273 119.330 119.070 -0.023 0.000 2.389 69 H HA 0.009 4.564 4.556 -0.002 0.000 0.299 69 H C 1.756 177.084 175.328 0.000 0.000 1.081 69 H CA 1.263 57.326 56.048 0.025 0.000 1.345 69 H CB 0.168 30.024 29.762 0.156 0.000 1.393 69 H HN 0.042 nan 8.280 nan 0.000 0.520 70 K N -0.185 120.265 120.400 0.082 0.000 2.152 70 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 70 K C 2.232 178.831 176.600 -0.002 0.000 1.048 70 K CA 1.086 57.392 56.287 0.032 0.000 0.933 70 K CB -0.219 32.287 32.500 0.011 0.000 0.721 70 K HN 0.367 nan 8.250 nan 0.000 0.447 71 G N 0.755 109.540 108.800 -0.025 0.000 2.625 71 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.214 71 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.214 71 G C 1.232 176.092 174.900 -0.066 0.000 1.132 71 G CA 0.189 45.261 45.100 -0.046 0.000 0.782 71 G HN 0.100 nan 8.290 nan 0.000 0.538 72 R N 0.128 120.582 120.500 -0.076 0.000 2.509 72 R HA 0.140 4.480 4.340 -0.000 0.000 0.300 72 R C 0.310 176.570 176.300 -0.067 0.000 0.985 72 R CA -0.540 55.499 56.100 -0.102 0.000 1.092 72 R CB -0.367 29.828 30.300 -0.175 0.000 1.237 72 R HN 0.180 nan 8.270 nan 0.000 0.546 73 N N 0.340 119.021 118.700 -0.031 0.000 2.740 73 N HA -0.142 4.598 4.740 -0.000 0.000 0.248 73 N C -0.881 174.626 175.510 -0.005 0.000 1.062 73 N CA 0.715 53.757 53.050 -0.013 0.000 0.704 73 N CB -1.350 37.126 38.487 -0.019 0.000 0.968 73 N HN -0.013 nan 8.380 nan 0.000 0.547 74 V N -0.493 119.440 119.914 0.032 0.000 2.417 74 V HA 0.853 4.973 4.120 -0.000 0.000 0.291 74 V C 1.128 177.310 176.094 0.147 0.000 1.024 74 V CA -0.023 62.316 62.300 0.065 0.000 0.861 74 V CB 1.858 33.763 31.823 0.138 0.000 0.985 74 V HN 0.386 nan 8.190 nan 0.000 0.436 75 G N 2.311 111.186 108.800 0.124 0.000 3.243 75 G HA2 0.455 4.415 3.960 -0.000 0.000 0.248 75 G HA3 0.455 4.415 3.960 -0.000 0.000 0.248 75 G C 0.985 175.995 174.900 0.184 0.000 1.267 75 G CA 0.377 45.551 45.100 0.125 0.000 0.906 75 G HN 0.684 nan 8.290 nan 0.000 0.592 76 S N -0.354 115.424 115.700 0.129 0.000 2.382 76 S HA -0.029 4.440 4.470 -0.000 0.000 0.228 76 S C 2.525 177.288 174.600 0.272 0.000 1.027 76 S CA 1.831 60.139 58.200 0.179 0.000 0.991 76 S CB -0.633 62.666 63.200 0.165 0.000 0.823 76 S HN 1.103 nan 8.310 nan 0.000 0.469 77 A N 2.141 125.074 122.820 0.188 0.000 1.883 77 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 77 A C 2.144 179.809 177.584 0.135 0.000 1.186 77 A CA 1.806 53.941 52.037 0.163 0.000 0.624 77 A CB -0.884 18.177 19.000 0.102 0.000 0.822 77 A HN 0.553 nan 8.150 nan 0.000 0.444 78 E N -0.904 119.331 120.200 0.059 0.000 2.077 78 E HA -0.123 4.226 4.350 -0.000 0.000 0.193 78 E C 1.565 178.092 176.600 -0.122 0.000 0.989 78 E CA 1.330 57.669 56.400 -0.102 0.000 0.800 78 E CB -0.375 29.108 29.700 -0.362 0.000 0.746 78 E HN 0.690 nan 8.360 nan 0.000 0.452 79 F N 0.018 119.929 119.950 -0.066 0.000 2.234 79 F HA -0.129 4.401 4.527 0.005 0.000 0.299 79 F C 2.307 178.041 175.800 -0.110 0.000 1.087 79 F CA 1.122 59.053 58.000 -0.115 0.000 1.340 79 F CB -0.030 38.849 39.000 -0.202 0.000 1.031 79 F HN 0.181 nan 8.300 nan 0.000 0.500 80 H N -0.186 118.959 119.070 0.125 0.000 2.389 80 H HA -0.090 4.465 4.556 -0.002 0.000 0.299 80 H C 1.750 177.115 175.328 0.062 0.000 1.081 80 H CA 1.654 57.749 56.048 0.079 0.000 1.345 80 H CB -0.569 29.230 29.762 0.061 0.000 1.393 80 H HN 0.412 nan 8.280 nan 0.000 0.520 81 N N 0.425 119.213 118.700 0.148 0.000 2.120 81 N HA -0.110 4.630 4.740 -0.000 0.000 0.188 81 N C 2.169 177.750 175.510 0.119 0.000 1.024 81 N CA 0.841 53.955 53.050 0.107 0.000 0.852 81 N CB 0.014 38.460 38.487 -0.069 0.000 1.003 81 N HN 0.209 nan 8.380 nan 0.000 0.424 82 A N 1.695 124.552 122.820 0.060 0.000 1.902 82 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 82 A C 2.067 179.740 177.584 0.148 0.000 1.181 82 A CA 1.327 53.448 52.037 0.139 0.000 0.623 82 A CB -0.482 18.474 19.000 -0.072 0.000 0.818 82 A HN 0.204 nan 8.150 nan 0.000 0.443 83 K N -0.287 120.151 120.400 0.063 0.000 2.063 83 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 83 K C 2.142 178.787 176.600 0.074 0.000 1.048 83 K CA 1.352 57.660 56.287 0.036 0.000 0.928 83 K CB -0.337 32.172 32.500 0.016 0.000 0.713 83 K HN 0.381 nan 8.250 nan 0.000 0.442 84 A N 0.691 123.577 122.820 0.109 0.000 1.902 84 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 84 A C 2.434 180.095 177.584 0.128 0.000 1.181 84 A CA 1.655 53.759 52.037 0.111 0.000 0.623 84 A CB -0.965 18.105 19.000 0.118 0.000 0.818 84 A HN 0.570 nan 8.150 nan 0.000 0.443 85 C N -1.361 118.043 119.300 0.174 0.000 2.425 85 C HA -0.041 4.419 4.460 -0.000 0.000 0.277 85 C C 2.511 177.677 174.990 0.294 0.000 1.280 85 C CA 1.108 60.251 59.018 0.207 0.000 1.744 85 C CB -1.335 26.509 27.740 0.173 0.000 1.989 85 C HN 0.650 nan 8.230 nan 0.000 0.491 86 L N 1.676 123.063 121.223 0.273 0.000 2.109 86 L HA 0.069 4.409 4.340 -0.000 0.000 0.207 86 L C 2.546 179.463 176.870 0.079 0.000 1.086 86 L CA 2.055 56.938 54.840 0.072 0.000 0.760 86 L CB -0.941 40.947 42.059 -0.285 0.000 0.910 86 L HN 0.251 nan 8.230 nan 0.000 0.437 87 A N -0.668 122.199 122.820 0.078 0.000 1.902 87 A HA -0.263 4.056 4.320 -0.000 0.000 0.217 87 A C 2.450 180.092 177.584 0.096 0.000 1.181 87 A CA 1.947 54.031 52.037 0.078 0.000 0.623 87 A CB -0.556 18.482 19.000 0.063 0.000 0.818 87 A HN 0.465 nan 8.150 nan 0.000 0.443 88 K N -0.448 120.015 120.400 0.104 0.000 2.026 88 K HA -0.085 4.234 4.320 -0.000 0.000 0.208 88 K C 2.191 178.867 176.600 0.127 0.000 1.048 88 K CA 1.172 57.518 56.287 0.099 0.000 0.929 88 K CB -0.305 32.248 32.500 0.090 0.000 0.713 88 K HN 0.388 nan 8.250 nan 0.000 0.439 89 A N 0.599 123.520 122.820 0.169 0.000 1.902 89 A HA -0.170 4.149 4.320 -0.000 0.000 0.217 89 A C 2.407 180.142 177.584 0.253 0.000 1.181 89 A CA 1.624 53.796 52.037 0.225 0.000 0.623 89 A CB -0.944 18.204 19.000 0.246 0.000 0.818 89 A HN 0.540 nan 8.150 nan 0.000 0.443 90 C N -1.375 118.042 119.300 0.195 0.000 2.432 90 C HA -0.058 4.402 4.460 -0.000 0.000 0.277 90 C C 3.293 178.370 174.990 0.145 0.000 1.249 90 C CA 1.412 60.545 59.018 0.192 0.000 1.725 90 C CB -1.083 26.775 27.740 0.196 0.000 2.028 90 C HN 0.668 nan 8.230 nan 0.000 0.477 91 S N 0.553 116.320 115.700 0.112 0.000 2.382 91 S HA -0.089 4.381 4.470 -0.000 0.000 0.228 91 S C 1.973 176.596 174.600 0.038 0.000 1.027 91 S CA 1.403 59.644 58.200 0.068 0.000 0.991 91 S CB -0.297 62.937 63.200 0.056 0.000 0.823 91 S HN 0.603 nan 8.310 nan 0.000 0.469 92 A N 0.185 123.033 122.820 0.048 0.000 2.070 92 A HA -0.071 4.249 4.320 -0.000 0.000 0.220 92 A C 1.681 179.112 177.584 -0.255 0.000 1.159 92 A CA 1.228 53.227 52.037 -0.062 0.000 0.656 92 A CB -0.598 18.385 19.000 -0.029 0.000 0.800 92 A HN 0.764 nan 8.150 nan 0.000 0.453 93 H N -1.647 117.414 119.070 -0.014 0.000 2.652 93 H HA 0.249 4.800 4.556 -0.009 0.000 0.274 93 H C 1.465 176.749 175.328 -0.073 0.000 1.021 93 H CA 0.388 56.405 56.048 -0.052 0.000 1.187 93 H CB 0.241 29.953 29.762 -0.084 0.000 1.505 93 H HN 0.587 nan 8.280 nan 0.000 0.530 94 G N 1.689 110.494 108.800 0.009 0.000 2.249 94 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.273 94 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.273 94 G C 0.358 175.248 174.900 -0.018 0.000 1.036 94 G CA 0.429 45.526 45.100 -0.005 0.000 0.824 94 G HN 0.627 nan 8.290 nan 0.000 0.504 95 A N -0.129 122.685 122.820 -0.010 0.000 2.293 95 A HA 0.865 5.185 4.320 -0.000 0.000 0.302 95 A C -1.422 176.204 177.584 0.071 0.000 1.119 95 A CA -1.345 50.648 52.037 -0.074 0.000 0.823 95 A CB 0.772 19.635 19.000 -0.228 0.000 1.097 95 A HN 0.198 nan 8.150 nan 0.000 0.491 96 P HA 0.151 nan 4.420 nan 0.000 0.269 96 P C -0.591 176.855 177.300 0.244 0.000 1.209 96 P CA -0.003 63.210 63.100 0.188 0.000 0.776 96 P CB 0.338 32.172 31.700 0.222 0.000 0.876 97 D N 0.768 121.268 120.400 0.168 0.000 2.399 97 D HA 0.074 4.714 4.640 -0.000 0.000 0.241 97 D C 0.330 176.709 176.300 0.132 0.000 1.133 97 D CA 0.133 54.219 54.000 0.143 0.000 0.890 97 D CB 0.322 41.188 40.800 0.109 0.000 1.201 97 D HN 0.232 nan 8.370 nan 0.000 0.432 98 L N 2.755 124.021 121.223 0.072 0.000 2.910 98 L HA 0.316 4.656 4.340 -0.000 0.000 0.252 98 L C 2.055 178.927 176.870 0.003 0.000 1.195 98 L CA -0.268 54.576 54.840 0.007 0.000 1.003 98 L CB 0.473 42.473 42.059 -0.099 0.000 1.328 98 L HN 0.650 nan 8.230 nan 0.000 0.540 99 G N -0.443 108.361 108.800 0.007 0.000 2.440 99 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.218 99 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.218 99 G C 1.157 175.985 174.900 -0.121 0.000 1.154 99 G CA 0.901 45.957 45.100 -0.073 0.000 0.767 99 G HN 0.422 nan 8.290 nan 0.000 0.552 100 H N 0.692 119.755 119.070 -0.012 0.000 2.387 100 H HA 0.141 4.696 4.556 -0.001 0.000 0.299 100 H C 2.839 178.153 175.328 -0.023 0.000 1.090 100 H CA 1.382 57.420 56.048 -0.016 0.000 1.332 100 H CB -0.146 29.608 29.762 -0.013 0.000 1.386 100 H HN 0.414 nan 8.280 nan 0.000 0.516 101 A N 0.911 123.780 122.820 0.081 0.000 1.902 101 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 101 A C 2.062 179.668 177.584 0.035 0.000 1.181 101 A CA 1.454 53.518 52.037 0.046 0.000 0.623 101 A CB -0.320 18.686 19.000 0.011 0.000 0.818 101 A HN 0.260 nan 8.150 nan 0.000 0.443 102 I N 0.534 121.101 120.570 -0.004 0.000 2.439 102 I HA -0.151 4.019 4.170 -0.000 0.000 0.251 102 I C 1.573 177.645 176.117 -0.075 0.000 1.139 102 I CA 1.214 62.501 61.300 -0.023 0.000 1.438 102 I CB -1.575 36.412 38.000 -0.023 0.000 1.085 102 I HN 0.247 nan 8.210 nan 0.000 0.427 103 D N 1.243 121.596 120.400 -0.078 0.000 2.149 103 D HA -0.180 4.460 4.640 -0.000 0.000 0.198 103 D C 1.728 177.983 176.300 -0.076 0.000 0.990 103 D CA 1.182 55.126 54.000 -0.094 0.000 0.839 103 D CB -0.159 40.588 40.800 -0.089 0.000 0.948 103 D HN 0.289 nan 8.370 nan 0.000 0.460 104 D N 0.207 120.591 120.400 -0.026 0.000 2.117 104 D HA -0.093 4.546 4.640 -0.000 0.000 0.197 104 D C 2.293 178.601 176.300 0.013 0.000 0.987 104 D CA 0.457 54.459 54.000 0.004 0.000 0.829 104 D CB -0.243 40.593 40.800 0.060 0.000 0.961 104 D HN 0.293 nan 8.370 nan 0.000 0.460 105 I N 0.421 120.963 120.570 -0.048 0.000 2.179 105 I HA -0.223 3.946 4.170 -0.000 0.000 0.242 105 I C 2.412 178.379 176.117 -0.251 0.000 1.088 105 I CA 0.635 61.830 61.300 -0.175 0.000 1.357 105 I CB -0.201 37.544 38.000 -0.426 0.000 1.051 105 I HN -0.048 nan 8.210 nan 0.000 0.409 106 L N 0.604 121.672 121.223 -0.259 0.000 2.127 106 L HA -0.214 4.126 4.340 -0.000 0.000 0.211 106 L C 2.720 179.488 176.870 -0.169 0.000 1.089 106 L CA 1.613 56.313 54.840 -0.234 0.000 0.757 106 L CB -0.574 41.340 42.059 -0.242 0.000 0.899 106 L HN 0.403 nan 8.230 nan 0.000 0.434 107 S N -1.850 113.732 115.700 -0.196 0.000 2.474 107 S HA -0.157 4.312 4.470 -0.000 0.000 0.235 107 S C 1.573 175.935 174.600 -0.396 0.000 0.997 107 S CA 0.658 58.692 58.200 -0.277 0.000 0.949 107 S CB -0.405 62.597 63.200 -0.331 0.000 0.766 107 S HN 0.504 nan 8.310 nan 0.000 0.517 108 H N 0.189 119.196 119.070 -0.104 0.000 2.586 108 H HA 0.482 5.037 4.556 -0.001 0.000 0.273 108 H C 0.435 175.700 175.328 -0.105 0.000 0.997 108 H CA -0.143 55.849 56.048 -0.094 0.000 1.177 108 H CB 0.246 29.950 29.762 -0.097 0.000 1.471 108 H HN 0.387 nan 8.280 nan 0.000 0.538 109 L N 0.000 121.192 121.223 -0.052 0.000 2.949 109 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 109 L CA 0.000 54.806 54.840 -0.057 0.000 0.813 109 L CB 0.000 41.988 42.059 -0.119 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502