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 2i52_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLYDPAEKYF NCTDIQRAFF EAGIKLGAIF HQYTGIPVNS ENASMAEEFI DATA SEQUENCE ERSTMIQPFV ENVRISINNV XXXXXXYSYS SLNEKMLHAE VLINYNGKKV DATA SEQUENCE LGVLNYDEGL DYPVMYAKEV L 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 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.686 174.600 0.143 0.000 1.055 0 S CA 0.000 58.287 58.200 0.146 0.000 1.107 0 S CB 0.000 63.319 63.200 0.199 0.000 0.593 1 L N 3.818 125.119 121.223 0.130 0.000 2.109 1 L HA 0.016 4.357 4.340 0.002 0.000 0.207 1 L C 2.156 179.109 176.870 0.139 0.000 1.086 1 L CA 1.327 56.233 54.840 0.110 0.000 0.760 1 L CB -0.449 41.663 42.059 0.087 0.000 0.910 1 L HN 0.900 nan 8.230 nan 0.000 0.437 2 Y N 0.722 121.063 120.300 0.069 0.000 2.145 2 Y HA -0.226 4.325 4.550 0.002 0.000 0.286 2 Y C 0.943 176.967 175.900 0.206 0.000 1.145 2 Y CA 1.608 59.767 58.100 0.099 0.000 1.148 2 Y CB 0.150 38.653 38.460 0.071 0.000 0.981 2 Y HN 0.105 nan 8.280 nan 0.000 0.507 3 D N -0.948 119.601 120.400 0.248 0.000 2.363 3 D HA 0.255 4.896 4.640 0.002 0.000 0.258 3 D C -2.349 174.104 176.300 0.253 0.000 1.259 3 D CA -2.435 51.742 54.000 0.294 0.000 0.921 3 D CB 1.184 42.260 40.800 0.460 0.000 1.201 3 D HN -0.029 nan 8.370 nan 0.000 0.524 4 P HA -0.040 nan 4.420 nan 0.000 0.221 4 P C 0.674 178.126 177.300 0.253 0.000 1.145 4 P CA 0.771 63.977 63.100 0.177 0.000 0.795 4 P CB 0.340 32.112 31.700 0.119 0.000 0.775 5 A N -0.956 122.059 122.820 0.324 0.000 2.379 5 A HA 0.053 4.374 4.320 0.002 0.000 0.236 5 A C 1.984 179.926 177.584 0.596 0.000 1.272 5 A CA -0.082 52.246 52.037 0.485 0.000 0.886 5 A CB -0.913 18.340 19.000 0.421 0.000 0.962 5 A HN 0.079 nan 8.150 nan 0.000 0.504 6 E N 1.584 122.035 120.200 0.418 0.000 2.114 6 E HA -0.287 4.065 4.350 0.002 0.000 0.199 6 E C 1.842 178.664 176.600 0.369 0.000 1.008 6 E CA 1.803 58.427 56.400 0.372 0.000 0.810 6 E CB -0.073 29.788 29.700 0.269 0.000 0.739 6 E HN 0.794 nan 8.360 nan 0.000 0.456 7 K N -0.663 119.887 120.400 0.250 0.000 2.362 7 K HA -0.168 4.153 4.320 0.002 0.000 0.200 7 K C 1.364 177.965 176.600 0.002 0.000 1.046 7 K CA 1.239 57.574 56.287 0.080 0.000 0.952 7 K CB -0.286 32.188 32.500 -0.045 0.000 0.753 7 K HN 0.243 nan 8.250 nan 0.000 0.466 8 Y N 0.362 120.712 120.300 0.083 0.000 2.561 8 Y HA 0.146 4.697 4.550 0.003 0.000 0.291 8 Y C 0.294 175.984 175.900 -0.350 0.000 1.141 8 Y CA 0.164 58.169 58.100 -0.159 0.000 1.303 8 Y CB 0.147 38.431 38.460 -0.293 0.000 1.015 8 Y HN -0.104 nan 8.280 nan 0.000 0.547 9 F N 0.469 120.478 119.950 0.099 0.000 2.522 9 F HA 0.288 4.817 4.527 0.003 0.000 0.324 9 F C 0.641 176.441 175.800 0.000 0.000 1.077 9 F CA -1.063 56.943 58.000 0.010 0.000 0.944 9 F CB 1.167 40.150 39.000 -0.028 0.000 1.175 9 F HN -0.103 nan 8.300 nan 0.000 0.468 10 N N 0.183 118.976 118.700 0.154 0.000 2.240 10 N HA 0.082 4.823 4.740 0.002 0.000 0.240 10 N C -0.453 175.103 175.510 0.078 0.000 1.277 10 N CA -0.337 52.768 53.050 0.092 0.000 0.873 10 N CB -0.609 37.901 38.487 0.039 0.000 1.222 10 N HN 0.517 nan 8.380 nan 0.000 0.507 11 C N 0.528 119.890 119.300 0.103 0.000 2.403 11 C HA 0.835 5.297 4.460 0.002 0.000 0.361 11 C C 1.280 176.296 174.990 0.043 0.000 1.274 11 C CA -0.549 58.504 59.018 0.058 0.000 2.433 11 C CB 0.364 28.135 27.740 0.052 0.000 2.323 11 C HN 0.445 nan 8.230 nan 0.000 0.614 12 T N -0.715 113.861 114.554 0.036 0.000 2.813 12 T HA 0.199 4.550 4.350 0.002 0.000 0.297 12 T C 0.603 175.330 174.700 0.045 0.000 1.036 12 T CA 0.123 62.251 62.100 0.047 0.000 1.044 12 T CB 0.463 69.361 68.868 0.050 0.000 0.993 12 T HN 0.727 nan 8.240 nan 0.000 0.535 13 D N 0.162 120.617 120.400 0.091 0.000 2.144 13 D HA -0.070 4.572 4.640 0.002 0.000 0.199 13 D C 1.806 178.178 176.300 0.120 0.000 0.984 13 D CA 0.656 54.753 54.000 0.162 0.000 0.834 13 D CB -0.310 40.615 40.800 0.208 0.000 0.955 13 D HN 0.494 nan 8.370 nan 0.000 0.465 14 I N 1.007 121.650 120.570 0.121 0.000 2.315 14 I HA -0.235 3.937 4.170 0.002 0.000 0.248 14 I C 2.064 178.342 176.117 0.267 0.000 1.117 14 I CA 1.392 62.799 61.300 0.179 0.000 1.404 14 I CB -0.190 37.933 38.000 0.204 0.000 1.071 14 I HN -0.066 nan 8.210 nan 0.000 0.419 15 Q N -0.476 119.424 119.800 0.167 0.000 2.079 15 Q HA -0.244 4.098 4.340 0.002 0.000 0.200 15 Q C 2.344 178.419 176.000 0.126 0.000 0.974 15 Q CA 1.581 57.476 55.803 0.153 0.000 0.840 15 Q CB -0.223 28.552 28.738 0.062 0.000 0.898 15 Q HN 0.302 nan 8.270 nan 0.000 0.430 16 R N 0.824 121.295 120.500 -0.047 0.000 2.081 16 R HA -0.088 4.254 4.340 0.002 0.000 0.235 16 R C 1.904 178.115 176.300 -0.148 0.000 1.131 16 R CA 1.627 57.566 56.100 -0.269 0.000 0.960 16 R CB -0.638 29.130 30.300 -0.887 0.000 0.856 16 R HN 0.241 nan 8.270 nan 0.000 0.436 17 A N -0.555 122.223 122.820 -0.070 0.000 1.898 17 A HA -0.068 4.253 4.320 0.002 0.000 0.216 17 A C 2.077 179.629 177.584 -0.053 0.000 1.181 17 A CA 1.286 53.287 52.037 -0.060 0.000 0.620 17 A CB -0.764 18.199 19.000 -0.062 0.000 0.819 17 A HN 0.368 nan 8.150 nan 0.000 0.442 18 F N -1.257 118.716 119.950 0.038 0.000 2.095 18 F HA -0.148 4.380 4.527 0.002 0.000 0.298 18 F C 2.037 177.893 175.800 0.092 0.000 1.104 18 F CA 1.849 59.884 58.000 0.059 0.000 1.232 18 F CB -0.677 38.363 39.000 0.067 0.000 0.987 18 F HN 0.361 nan 8.300 nan 0.000 0.475 19 F N 1.332 121.373 119.950 0.150 0.000 2.095 19 F HA -0.210 4.318 4.527 0.003 0.000 0.298 19 F C 2.393 178.226 175.800 0.055 0.000 1.104 19 F CA 1.717 59.772 58.000 0.092 0.000 1.232 19 F CB -0.509 38.539 39.000 0.080 0.000 0.987 19 F HN -0.113 nan 8.300 nan 0.000 0.475 20 E N 0.627 120.792 120.200 -0.057 0.000 2.077 20 E HA -0.194 4.157 4.350 0.002 0.000 0.193 20 E C 2.448 178.982 176.600 -0.110 0.000 0.989 20 E CA 1.194 57.516 56.400 -0.131 0.000 0.800 20 E CB -0.968 28.737 29.700 0.008 0.000 0.746 20 E HN 0.497 nan 8.360 nan 0.000 0.452 21 A N 1.233 124.011 122.820 -0.069 0.000 1.940 21 A HA -0.113 4.208 4.320 0.002 0.000 0.219 21 A C 2.491 180.035 177.584 -0.066 0.000 1.176 21 A CA 2.018 54.013 52.037 -0.071 0.000 0.631 21 A CB -1.089 17.854 19.000 -0.096 0.000 0.814 21 A HN 0.343 nan 8.150 nan 0.000 0.446 22 G N 0.071 108.834 108.800 -0.061 0.000 2.421 22 G HA2 -0.191 3.770 3.960 0.002 0.000 0.216 22 G HA3 -0.191 3.770 3.960 0.002 0.000 0.216 22 G C 1.535 176.371 174.900 -0.107 0.000 1.171 22 G CA 1.085 46.151 45.100 -0.056 0.000 0.775 22 G HN 0.475 nan 8.290 nan 0.000 0.543 23 I N 0.350 120.785 120.570 -0.225 0.000 2.118 23 I HA -0.227 3.945 4.170 0.002 0.000 0.241 23 I C 2.833 178.900 176.117 -0.083 0.000 1.070 23 I CA 1.524 62.703 61.300 -0.202 0.000 1.327 23 I CB -0.150 37.669 38.000 -0.301 0.000 1.034 23 I HN 0.045 nan 8.210 nan 0.000 0.405 24 K N 0.723 121.082 120.400 -0.069 0.000 2.057 24 K HA -0.086 4.236 4.320 0.002 0.000 0.207 24 K C 1.947 178.553 176.600 0.009 0.000 1.049 24 K CA 1.302 57.575 56.287 -0.023 0.000 0.931 24 K CB -0.407 32.075 32.500 -0.029 0.000 0.714 24 K HN 0.262 nan 8.250 nan 0.000 0.440 25 L N -0.866 120.353 121.223 -0.006 0.000 2.027 25 L HA -0.074 4.268 4.340 0.002 0.000 0.206 25 L C 2.386 179.308 176.870 0.088 0.000 1.074 25 L CA 1.521 56.371 54.840 0.017 0.000 0.745 25 L CB -0.977 41.063 42.059 -0.032 0.000 0.898 25 L HN 0.350 nan 8.230 nan 0.000 0.433 26 G N -0.200 108.647 108.800 0.080 0.000 2.421 26 G HA2 -0.258 3.704 3.960 0.002 0.000 0.216 26 G HA3 -0.258 3.704 3.960 0.002 0.000 0.216 26 G C 1.790 176.835 174.900 0.241 0.000 1.171 26 G CA 0.893 46.098 45.100 0.176 0.000 0.775 26 G HN 0.456 nan 8.290 nan 0.000 0.543 27 A N 0.815 123.708 122.820 0.122 0.000 1.865 27 A HA -0.012 4.310 4.320 0.002 0.000 0.217 27 A C 2.428 180.092 177.584 0.132 0.000 1.191 27 A CA 1.483 53.578 52.037 0.097 0.000 0.623 27 A CB -0.437 18.587 19.000 0.040 0.000 0.826 27 A HN 0.375 nan 8.150 nan 0.000 0.444 28 I N -2.056 118.621 120.570 0.178 0.000 2.226 28 I HA -0.225 3.946 4.170 0.002 0.000 0.245 28 I C 2.350 178.620 176.117 0.255 0.000 1.100 28 I CA 1.551 63.021 61.300 0.283 0.000 1.374 28 I CB -0.298 37.831 38.000 0.214 0.000 1.057 28 I HN 0.454 nan 8.210 nan 0.000 0.413 29 F N 1.168 121.147 119.950 0.049 0.000 2.102 29 F HA -0.254 4.274 4.527 0.001 0.000 0.298 29 F C 2.692 178.390 175.800 -0.170 0.000 1.105 29 F CA 1.865 59.821 58.000 -0.073 0.000 1.239 29 F CB -0.370 38.539 39.000 -0.152 0.000 0.991 29 F HN 0.120 nan 8.300 nan 0.000 0.474 30 H N -1.350 117.744 119.070 0.039 0.000 2.482 30 H HA -0.046 4.511 4.556 0.003 0.000 0.286 30 H C 1.967 177.199 175.328 -0.161 0.000 1.017 30 H CA 1.213 57.214 56.048 -0.079 0.000 1.322 30 H CB -0.107 29.679 29.762 0.040 0.000 1.426 30 H HN 0.311 nan 8.280 nan 0.000 0.546 31 Q N 0.521 120.255 119.800 -0.111 0.000 2.083 31 Q HA -0.103 4.239 4.340 0.002 0.000 0.198 31 Q C 1.203 176.898 176.000 -0.509 0.000 0.969 31 Q CA 1.474 57.049 55.803 -0.381 0.000 0.838 31 Q CB -0.032 28.324 28.738 -0.637 0.000 0.900 31 Q HN 0.411 nan 8.270 nan 0.000 0.436 32 Y N -0.291 119.974 120.300 -0.058 0.000 2.509 32 Y HA 0.203 4.755 4.550 0.003 0.000 0.270 32 Y C 0.673 176.502 175.900 -0.119 0.000 1.103 32 Y CA 0.442 58.508 58.100 -0.056 0.000 1.278 32 Y CB -0.297 38.154 38.460 -0.015 0.000 1.087 32 Y HN -0.030 nan 8.280 nan 0.000 0.542 33 T N -1.431 113.038 114.554 -0.142 0.000 2.940 33 T HA 0.383 4.734 4.350 0.002 0.000 0.309 33 T C 1.498 176.118 174.700 -0.133 0.000 1.056 33 T CA 0.497 62.466 62.100 -0.219 0.000 1.137 33 T CB 1.013 69.591 68.868 -0.484 0.000 0.976 33 T HN 0.635 nan 8.240 nan 0.000 0.547 34 G N 2.357 111.106 108.800 -0.086 0.000 2.232 34 G HA2 -0.234 3.728 3.960 0.002 0.000 0.226 34 G HA3 -0.234 3.728 3.960 0.002 0.000 0.226 34 G C 0.219 175.121 174.900 0.002 0.000 0.996 34 G CA -0.224 44.850 45.100 -0.044 0.000 0.626 34 G HN 1.372 nan 8.290 nan 0.000 0.509 35 I N 0.724 121.308 120.570 0.023 0.000 2.692 35 I HA 0.527 4.699 4.170 0.002 0.000 0.284 35 I C -1.892 174.262 176.117 0.062 0.000 1.159 35 I CA -2.022 59.306 61.300 0.046 0.000 1.423 35 I CB 0.551 38.601 38.000 0.084 0.000 1.380 35 I HN -0.026 nan 8.210 nan 0.000 0.580 36 P HA 0.134 nan 4.420 nan 0.000 0.276 36 P C -0.739 176.612 177.300 0.084 0.000 1.235 36 P CA -0.052 63.117 63.100 0.115 0.000 0.772 36 P CB 1.623 33.260 31.700 -0.106 0.000 0.871 37 V N 3.829 123.838 119.914 0.159 0.000 2.808 37 V HA 0.627 4.749 4.120 0.002 0.000 0.308 37 V C -1.058 175.110 176.094 0.123 0.000 1.099 37 V CA -0.450 61.907 62.300 0.095 0.000 0.920 37 V CB 2.102 33.959 31.823 0.057 0.000 1.014 37 V HN 0.853 nan 8.190 nan 0.000 0.425 38 N N 2.873 121.623 118.700 0.084 0.000 3.418 38 N HA 0.352 5.093 4.740 0.002 0.000 0.316 38 N C 0.781 176.316 175.510 0.042 0.000 1.601 38 N CA 0.046 53.143 53.050 0.077 0.000 0.805 38 N CB 0.900 39.453 38.487 0.110 0.000 1.873 38 N HN 0.546 nan 8.380 nan 0.000 0.615 39 S N -0.929 114.793 115.700 0.036 0.000 2.423 39 S HA -0.115 4.356 4.470 0.002 0.000 0.231 39 S C 1.095 175.704 174.600 0.016 0.000 1.014 39 S CA 1.083 59.296 58.200 0.022 0.000 0.965 39 S CB -0.685 62.527 63.200 0.019 0.000 0.785 39 S HN 0.602 nan 8.310 nan 0.000 0.495 40 E N 2.552 122.762 120.200 0.016 0.000 2.058 40 E HA -0.173 4.178 4.350 0.002 0.000 0.194 40 E C 1.569 178.169 176.600 0.001 0.000 0.997 40 E CA 1.437 57.840 56.400 0.006 0.000 0.801 40 E CB -0.254 29.446 29.700 -0.000 0.000 0.746 40 E HN 0.859 nan 8.360 nan 0.000 0.450 41 N N -0.534 118.168 118.700 0.003 0.000 2.177 41 N HA 0.167 4.909 4.740 0.002 0.000 0.218 41 N C 1.088 176.601 175.510 0.005 0.000 1.182 41 N CA 0.605 53.654 53.050 -0.003 0.000 0.882 41 N CB 0.421 38.898 38.487 -0.016 0.000 1.052 41 N HN 0.035 nan 8.380 nan 0.000 0.519 42 A N 1.214 124.041 122.820 0.010 0.000 1.858 42 A HA -0.078 4.244 4.320 0.002 0.000 0.216 42 A C 2.286 179.875 177.584 0.008 0.000 1.190 42 A CA 1.927 53.971 52.037 0.012 0.000 0.617 42 A CB -0.867 18.141 19.000 0.013 0.000 0.827 42 A HN 0.352 nan 8.150 nan 0.000 0.443 43 S N -0.599 115.105 115.700 0.007 0.000 2.383 43 S HA -0.148 4.323 4.470 0.002 0.000 0.227 43 S C 2.011 176.618 174.600 0.011 0.000 1.026 43 S CA 1.441 59.645 58.200 0.007 0.000 0.981 43 S CB -0.352 62.851 63.200 0.005 0.000 0.818 43 S HN 0.586 nan 8.310 nan 0.000 0.472 44 M N 2.243 121.851 119.600 0.013 0.000 2.117 44 M HA -0.096 4.385 4.480 0.002 0.000 0.262 44 M C 2.152 178.480 176.300 0.046 0.000 1.065 44 M CA 1.953 57.267 55.300 0.023 0.000 1.114 44 M CB -1.100 31.504 32.600 0.006 0.000 1.361 44 M HN 0.326 nan 8.290 nan 0.000 0.408 45 A N 0.311 123.149 122.820 0.029 0.000 1.898 45 A HA -0.184 4.137 4.320 0.002 0.000 0.216 45 A C 1.882 179.474 177.584 0.014 0.000 1.181 45 A CA 1.833 53.893 52.037 0.038 0.000 0.620 45 A CB -0.762 18.247 19.000 0.016 0.000 0.819 45 A HN 0.697 nan 8.150 nan 0.000 0.442 46 E N -0.551 119.645 120.200 -0.007 0.000 2.058 46 E HA -0.242 4.109 4.350 0.002 0.000 0.194 46 E C 2.082 178.659 176.600 -0.039 0.000 0.997 46 E CA 1.360 57.740 56.400 -0.033 0.000 0.801 46 E CB -0.201 29.491 29.700 -0.014 0.000 0.746 46 E HN 0.776 nan 8.360 nan 0.000 0.450 47 E N 0.081 120.280 120.200 -0.002 0.000 2.110 47 E HA -0.196 4.155 4.350 0.002 0.000 0.193 47 E C 1.869 178.468 176.600 -0.001 0.000 0.988 47 E CA 0.701 57.100 56.400 -0.001 0.000 0.804 47 E CB -0.080 29.633 29.700 0.022 0.000 0.745 47 E HN 0.171 nan 8.360 nan 0.000 0.458 48 F N 1.262 121.163 119.950 -0.082 0.000 2.102 48 F HA -0.153 4.375 4.527 0.002 0.000 0.298 48 F C 1.933 177.651 175.800 -0.136 0.000 1.105 48 F CA 1.367 59.316 58.000 -0.084 0.000 1.239 48 F CB -0.194 38.766 39.000 -0.066 0.000 0.991 48 F HN -0.026 nan 8.300 nan 0.000 0.474 49 I N 0.289 120.670 120.570 -0.314 0.000 2.226 49 I HA -0.292 3.879 4.170 0.002 0.000 0.245 49 I C 2.270 178.163 176.117 -0.374 0.000 1.100 49 I CA 1.695 62.669 61.300 -0.544 0.000 1.374 49 I CB -0.623 37.000 38.000 -0.628 0.000 1.057 49 I HN 0.213 nan 8.210 nan 0.000 0.413 50 E N 0.716 120.772 120.200 -0.241 0.000 2.038 50 E HA -0.238 4.114 4.350 0.002 0.000 0.195 50 E C 2.375 178.865 176.600 -0.184 0.000 1.000 50 E CA 1.302 57.603 56.400 -0.164 0.000 0.803 50 E CB -0.128 29.512 29.700 -0.100 0.000 0.750 50 E HN 0.410 nan 8.360 nan 0.000 0.448 51 R N 0.305 120.677 120.500 -0.213 0.000 2.115 51 R HA -0.026 4.316 4.340 0.002 0.000 0.230 51 R C 2.498 178.641 176.300 -0.262 0.000 1.111 51 R CA 1.234 57.217 56.100 -0.195 0.000 0.976 51 R CB -0.029 30.190 30.300 -0.135 0.000 0.870 51 R HN 0.017 nan 8.270 nan 0.000 0.445 52 S N -0.220 115.203 115.700 -0.460 0.000 2.387 52 S HA -0.071 4.401 4.470 0.002 0.000 0.226 52 S C 1.828 176.299 174.600 -0.216 0.000 1.026 52 S CA 1.436 59.383 58.200 -0.421 0.000 0.972 52 S CB -0.043 62.719 63.200 -0.729 0.000 0.814 52 S HN 0.343 nan 8.310 nan 0.000 0.477 53 T N 2.539 116.979 114.554 -0.190 0.000 2.867 53 T HA 0.071 4.423 4.350 0.002 0.000 0.268 53 T C 1.690 176.334 174.700 -0.094 0.000 1.057 53 T CA 0.846 62.885 62.100 -0.102 0.000 1.136 53 T CB -0.216 68.603 68.868 -0.083 0.000 0.874 53 T HN 0.235 nan 8.240 nan 0.000 0.466 54 M N 1.410 120.945 119.600 -0.108 0.000 2.460 54 M HA 0.091 4.573 4.480 0.002 0.000 0.263 54 M C 2.151 178.401 176.300 -0.083 0.000 1.071 54 M CA 0.969 56.218 55.300 -0.084 0.000 1.096 54 M CB -0.884 31.669 32.600 -0.078 0.000 1.408 54 M HN 0.448 nan 8.290 nan 0.000 0.463 55 I N -2.273 118.241 120.570 -0.093 0.000 3.578 55 I HA -0.004 4.168 4.170 0.002 0.000 0.295 55 I C 0.512 176.569 176.117 -0.101 0.000 1.280 55 I CA 0.010 61.259 61.300 -0.086 0.000 1.347 55 I CB -0.122 37.834 38.000 -0.074 0.000 1.051 55 I HN 0.132 nan 8.210 nan 0.000 0.460 56 Q N 2.282 122.019 119.800 -0.105 0.000 2.312 56 Q HA 0.376 4.717 4.340 0.002 0.000 0.236 56 Q C -2.262 173.617 176.000 -0.203 0.000 0.965 56 Q CA -2.033 53.693 55.803 -0.128 0.000 0.894 56 Q CB 0.261 28.946 28.738 -0.089 0.000 1.225 56 Q HN 0.111 nan 8.270 nan 0.000 0.478 57 P HA -0.049 nan 4.420 nan 0.000 0.264 57 P C -0.949 176.009 177.300 -0.570 0.000 1.193 57 P CA 0.313 62.974 63.100 -0.733 0.000 0.763 57 P CB 0.141 31.223 31.700 -1.030 0.000 0.810 58 F N -0.535 119.370 119.950 -0.074 0.000 2.746 58 F HA -0.186 4.342 4.527 0.002 0.000 0.315 58 F C 0.163 175.954 175.800 -0.015 0.000 0.666 58 F CA -0.055 57.929 58.000 -0.027 0.000 1.381 58 F CB -2.530 36.491 39.000 0.035 0.000 1.739 58 F HN 0.034 nan 8.300 nan 0.000 0.322 59 V N 1.281 121.228 119.914 0.055 0.000 2.406 59 V HA 0.215 4.337 4.120 0.002 0.000 0.272 59 V C 1.205 177.309 176.094 0.018 0.000 1.043 59 V CA 0.372 62.687 62.300 0.025 0.000 0.915 59 V CB 1.664 33.474 31.823 -0.021 0.000 0.988 59 V HN 0.376 nan 8.190 nan 0.000 0.466 60 E N 4.352 124.565 120.200 0.022 0.000 2.201 60 E HA 0.106 4.457 4.350 0.002 0.000 0.193 60 E C 0.675 177.273 176.600 -0.003 0.000 0.957 60 E CA 0.186 56.596 56.400 0.016 0.000 0.858 60 E CB 0.443 30.157 29.700 0.024 0.000 0.816 60 E HN 0.765 nan 8.360 nan 0.000 0.475 61 N N -0.411 118.282 118.700 -0.011 0.000 2.405 61 N HA 0.252 4.993 4.740 0.002 0.000 0.274 61 N C -1.941 173.552 175.510 -0.028 0.000 1.170 61 N CA -0.406 52.633 53.050 -0.019 0.000 0.848 61 N CB 2.425 40.904 38.487 -0.013 0.000 1.629 61 N HN -0.123 nan 8.380 nan 0.000 0.481 62 V N 2.541 122.435 119.914 -0.034 0.000 2.686 62 V HA 0.569 4.691 4.120 0.002 0.000 0.306 62 V C -0.592 175.484 176.094 -0.030 0.000 1.065 62 V CA -0.681 61.595 62.300 -0.040 0.000 0.894 62 V CB 1.931 33.718 31.823 -0.061 0.000 1.004 62 V HN 0.582 nan 8.190 nan 0.000 0.424 63 R N 4.624 125.115 120.500 -0.015 0.000 2.480 63 R HA 0.700 5.042 4.340 0.002 0.000 0.306 63 R C -1.475 174.841 176.300 0.027 0.000 0.958 63 R CA -0.730 55.374 56.100 0.008 0.000 0.861 63 R CB 2.176 32.495 30.300 0.032 0.000 1.171 63 R HN 0.470 nan 8.270 nan 0.000 0.445 64 I N 1.515 122.094 120.570 0.015 0.000 2.474 64 I HA 0.338 4.510 4.170 0.002 0.000 0.294 64 I C -0.074 176.074 176.117 0.051 0.000 1.005 64 I CA -0.520 60.797 61.300 0.027 0.000 1.113 64 I CB 1.997 39.971 38.000 -0.043 0.000 1.289 64 I HN 0.492 nan 8.210 nan 0.000 0.436 65 S N 6.456 122.218 115.700 0.103 0.000 2.519 65 S HA 0.645 5.117 4.470 0.002 0.000 0.309 65 S C -0.304 174.338 174.600 0.069 0.000 1.100 65 S CA -0.447 57.792 58.200 0.065 0.000 1.059 65 S CB 1.672 64.888 63.200 0.027 0.000 1.008 65 S HN 0.351 nan 8.310 nan 0.000 0.478 66 I N 4.202 124.792 120.570 0.034 0.000 2.328 66 I HA 0.334 4.505 4.170 0.002 0.000 0.287 66 I C -0.290 175.839 176.117 0.021 0.000 1.012 66 I CA -0.567 60.751 61.300 0.030 0.000 1.195 66 I CB 0.894 38.904 38.000 0.017 0.000 1.350 66 I HN 0.467 nan 8.210 nan 0.000 0.464 67 N N 6.051 124.765 118.700 0.023 0.000 2.472 67 N HA 0.322 5.064 4.740 0.002 0.000 0.289 67 N C -0.277 175.234 175.510 0.002 0.000 1.156 67 N CA -0.546 52.512 53.050 0.013 0.000 0.940 67 N CB 1.085 39.585 38.487 0.021 0.000 1.200 67 N HN 0.469 nan 8.380 nan 0.000 0.511 68 N N -0.828 117.872 118.700 -0.000 0.000 2.727 68 N HA -0.141 4.601 4.740 0.002 0.000 0.251 68 N C 0.058 175.564 175.510 -0.006 0.000 1.040 68 N CA 0.451 53.497 53.050 -0.006 0.000 0.712 68 N CB -1.698 36.779 38.487 -0.017 0.000 0.912 68 N HN 0.455 nan 8.380 nan 0.000 0.545 77 S N 0.546 116.377 115.700 0.217 0.000 3.324 77 S HA 0.341 4.813 4.470 0.002 0.000 0.229 77 S C -0.570 174.165 174.600 0.225 0.000 1.417 77 S CA -0.195 58.095 58.200 0.150 0.000 1.211 77 S CB -1.215 62.049 63.200 0.108 0.000 1.157 77 S HN 0.464 nan 8.310 nan 0.000 0.491 78 Y N -2.466 117.867 120.300 0.054 0.000 2.624 78 Y HA 0.767 5.318 4.550 0.002 0.000 0.334 78 Y C -1.037 174.866 175.900 0.006 0.000 1.155 78 Y CA -1.204 56.910 58.100 0.024 0.000 1.046 78 Y CB 0.539 39.011 38.460 0.022 0.000 1.316 78 Y HN 0.043 nan 8.280 nan 0.000 0.457 79 S N 0.789 116.478 115.700 -0.019 0.000 2.568 79 S HA 0.583 5.055 4.470 0.002 0.000 0.302 79 S C -1.040 173.577 174.600 0.028 0.000 1.082 79 S CA -1.090 57.037 58.200 -0.122 0.000 1.009 79 S CB 1.698 64.860 63.200 -0.063 0.000 1.069 79 S HN 0.647 nan 8.310 nan 0.000 0.500 80 S N 2.113 117.789 115.700 -0.040 0.000 2.481 80 S HA 0.190 4.661 4.470 0.002 0.000 0.276 80 S C -0.004 174.584 174.600 -0.020 0.000 1.247 80 S CA -0.552 57.656 58.200 0.013 0.000 1.053 80 S CB -0.052 63.134 63.200 -0.024 0.000 0.925 80 S HN 0.541 nan 8.310 nan 0.000 0.491 81 L N 5.219 126.441 121.223 -0.001 0.000 2.628 81 L HA 0.072 4.413 4.340 0.002 0.000 0.274 81 L C 0.171 176.992 176.870 -0.081 0.000 1.209 81 L CA 0.546 55.370 54.840 -0.027 0.000 0.930 81 L CB -0.596 41.461 42.059 -0.003 0.000 1.183 81 L HN 0.786 nan 8.230 nan 0.000 0.492 82 N N 1.559 120.202 118.700 -0.094 0.000 2.653 82 N HA 0.292 5.034 4.740 0.002 0.000 0.294 82 N C 0.340 175.779 175.510 -0.117 0.000 1.305 82 N CA -0.173 52.800 53.050 -0.129 0.000 0.827 82 N CB 0.302 38.719 38.487 -0.117 0.000 1.415 82 N HN 0.580 nan 8.380 nan 0.000 0.546 83 E N -0.320 119.829 120.200 -0.084 0.000 2.204 83 E HA -0.197 4.155 4.350 0.002 0.000 0.195 83 E C 0.776 177.323 176.600 -0.088 0.000 0.990 83 E CA 1.058 57.511 56.400 0.087 0.000 0.821 83 E CB -0.207 29.653 29.700 0.267 0.000 0.750 83 E HN 0.553 nan 8.360 nan 0.000 0.477 84 K N -0.162 120.004 120.400 -0.391 0.000 2.296 84 K HA 0.067 4.388 4.320 0.002 0.000 0.200 84 K C 1.896 178.362 176.600 -0.225 0.000 1.048 84 K CA 1.069 56.937 56.287 -0.698 0.000 0.966 84 K CB 0.061 32.139 32.500 -0.704 0.000 0.754 84 K HN 0.278 nan 8.250 nan 0.000 0.466 85 M N 0.071 119.608 119.600 -0.106 0.000 2.545 85 M HA 0.051 4.533 4.480 0.002 0.000 0.264 85 M C 0.218 176.544 176.300 0.042 0.000 1.155 85 M CA 0.078 55.362 55.300 -0.027 0.000 1.162 85 M CB 0.322 32.900 32.600 -0.036 0.000 1.330 85 M HN -0.024 nan 8.290 nan 0.000 0.479 86 L N 1.250 122.511 121.223 0.064 0.000 2.260 86 L HA 0.285 4.626 4.340 0.002 0.000 0.289 86 L C -0.710 176.260 176.870 0.166 0.000 1.057 86 L CA 0.008 54.908 54.840 0.100 0.000 0.811 86 L CB 0.054 42.159 42.059 0.076 0.000 1.184 86 L HN 0.089 nan 8.230 nan 0.000 0.429 87 H N 4.269 123.375 119.070 0.060 0.000 2.495 87 H HA 0.845 5.405 4.556 0.006 0.000 0.348 87 H C -1.227 174.118 175.328 0.029 0.000 1.113 87 H CA -0.234 55.850 56.048 0.059 0.000 1.195 87 H CB 1.582 31.378 29.762 0.057 0.000 1.521 87 H HN 0.827 nan 8.280 nan 0.000 0.509 88 A N 4.246 126.867 122.820 -0.333 0.000 2.486 88 A HA 0.492 4.813 4.320 0.002 0.000 0.300 88 A C -1.296 176.137 177.584 -0.251 0.000 1.048 88 A CA -0.839 51.100 52.037 -0.164 0.000 0.696 88 A CB 1.550 20.500 19.000 -0.083 0.000 1.278 88 A HN 0.831 nan 8.150 nan 0.000 0.405 89 E N 1.142 121.281 120.200 -0.101 0.000 2.244 89 E HA 0.507 4.859 4.350 0.002 0.000 0.260 89 E C -1.512 175.046 176.600 -0.071 0.000 0.884 89 E CA -0.694 55.649 56.400 -0.095 0.000 0.777 89 E CB 2.409 32.102 29.700 -0.012 0.000 1.197 89 E HN 0.314 nan 8.360 nan 0.000 0.416 90 V N 3.830 123.690 119.914 -0.090 0.000 2.407 90 V HA 0.236 4.357 4.120 0.002 0.000 0.291 90 V C -0.664 175.390 176.094 -0.068 0.000 1.018 90 V CA -0.822 61.438 62.300 -0.067 0.000 0.842 90 V CB 1.447 33.232 31.823 -0.062 0.000 0.996 90 V HN 0.537 nan 8.190 nan 0.000 0.426 91 L N 6.969 128.164 121.223 -0.047 0.000 2.260 91 L HA 0.535 4.876 4.340 0.002 0.000 0.289 91 L C -0.349 176.508 176.870 -0.021 0.000 1.057 91 L CA 0.345 55.160 54.840 -0.042 0.000 0.811 91 L CB 0.459 42.501 42.059 -0.028 0.000 1.184 91 L HN 0.393 nan 8.230 nan 0.000 0.429 92 I N 4.791 125.342 120.570 -0.031 0.000 2.428 92 I HA 0.331 4.503 4.170 0.002 0.000 0.296 92 I C -0.080 176.055 176.117 0.031 0.000 0.985 92 I CA -0.329 60.981 61.300 0.016 0.000 1.260 92 I CB 1.428 39.423 38.000 -0.009 0.000 1.389 92 I HN 0.636 nan 8.210 nan 0.000 0.484 93 N N 5.889 124.652 118.700 0.104 0.000 2.531 93 N HA 0.152 4.893 4.740 0.002 0.000 0.268 93 N C -1.760 173.845 175.510 0.159 0.000 1.023 93 N CA -0.375 52.736 53.050 0.102 0.000 0.896 93 N CB 1.022 39.564 38.487 0.092 0.000 1.233 93 N HN 0.431 nan 8.380 nan 0.000 0.512 94 Y N 4.264 124.533 120.300 -0.050 0.000 2.402 94 Y HA 0.254 4.806 4.550 0.002 0.000 0.332 94 Y C 0.682 176.559 175.900 -0.038 0.000 0.960 94 Y CA -0.388 57.617 58.100 -0.157 0.000 1.228 94 Y CB 0.405 38.623 38.460 -0.404 0.000 1.120 94 Y HN 0.677 nan 8.280 nan 0.000 0.491 95 N N 4.204 122.648 118.700 -0.426 0.000 2.710 95 N HA -0.239 4.502 4.740 0.002 0.000 0.249 95 N C 0.805 176.215 175.510 -0.165 0.000 1.059 95 N CA 1.935 54.757 53.050 -0.380 0.000 0.720 95 N CB -1.067 37.127 38.487 -0.489 0.000 0.983 95 N HN 1.306 nan 8.380 nan 0.000 0.544 96 G N -2.000 106.749 108.800 -0.084 0.000 2.232 96 G HA2 -0.280 3.682 3.960 0.002 0.000 0.226 96 G HA3 -0.280 3.682 3.960 0.002 0.000 0.226 96 G C -0.214 174.680 174.900 -0.010 0.000 0.996 96 G CA 0.314 45.389 45.100 -0.042 0.000 0.626 96 G HN 0.380 nan 8.290 nan 0.000 0.509 97 K N 1.770 122.176 120.400 0.010 0.000 2.316 97 K HA 0.401 4.722 4.320 0.002 0.000 0.289 97 K C 0.202 176.801 176.600 -0.002 0.000 1.070 97 K CA 0.078 56.378 56.287 0.022 0.000 0.928 97 K CB 1.011 33.547 32.500 0.059 0.000 1.039 97 K HN 0.430 nan 8.250 nan 0.000 0.480 98 K N 1.927 122.309 120.400 -0.029 0.000 2.235 98 K HA 0.437 4.758 4.320 0.002 0.000 0.266 98 K C -0.558 175.963 176.600 -0.132 0.000 0.980 98 K CA -0.814 55.440 56.287 -0.055 0.000 0.849 98 K CB 1.846 34.328 32.500 -0.030 0.000 1.098 98 K HN 0.115 nan 8.250 nan 0.000 0.445 99 V N 4.112 123.911 119.914 -0.191 0.000 2.531 99 V HA 0.230 4.351 4.120 0.002 0.000 0.301 99 V C -0.965 175.002 176.094 -0.211 0.000 1.034 99 V CA -0.974 61.127 62.300 -0.331 0.000 0.865 99 V CB 1.755 33.178 31.823 -0.666 0.000 0.995 99 V HN 0.572 nan 8.190 nan 0.000 0.424 100 L N 5.121 126.244 121.223 -0.167 0.000 2.261 100 L HA 0.765 5.106 4.340 0.002 0.000 0.289 100 L C 0.658 177.430 176.870 -0.164 0.000 1.059 100 L CA 0.449 55.214 54.840 -0.125 0.000 0.816 100 L CB 0.737 42.752 42.059 -0.073 0.000 1.191 100 L HN 0.716 nan 8.230 nan 0.000 0.431 101 G N 4.771 113.469 108.800 -0.170 0.000 2.338 101 G HA2 0.557 4.518 3.960 0.002 0.000 0.298 101 G HA3 0.557 4.518 3.960 0.002 0.000 0.298 101 G C -1.229 173.499 174.900 -0.286 0.000 1.140 101 G CA -0.364 44.614 45.100 -0.204 0.000 0.860 101 G HN 0.482 nan 8.290 nan 0.000 0.470 102 V N 3.113 122.736 119.914 -0.486 0.000 2.588 102 V HA 0.433 4.555 4.120 0.002 0.000 0.304 102 V C -0.545 175.270 176.094 -0.465 0.000 1.042 102 V CA -0.860 61.097 62.300 -0.571 0.000 0.877 102 V CB 1.681 32.988 31.823 -0.860 0.000 0.996 102 V HN 0.726 nan 8.190 nan 0.000 0.425 103 L N 4.581 125.585 121.223 -0.365 0.000 2.287 103 L HA 0.751 5.093 4.340 0.002 0.000 0.287 103 L C -0.648 176.068 176.870 -0.257 0.000 1.022 103 L CA 0.299 55.005 54.840 -0.225 0.000 0.814 103 L CB 1.153 43.138 42.059 -0.122 0.000 1.217 103 L HN 0.755 nan 8.230 nan 0.000 0.420 104 N N 3.169 121.860 118.700 -0.015 0.000 2.425 104 N HA 0.234 4.976 4.740 0.002 0.000 0.289 104 N C -1.810 173.820 175.510 0.200 0.000 1.074 104 N CA -0.470 52.681 53.050 0.167 0.000 0.905 104 N CB 1.002 39.675 38.487 0.310 0.000 1.586 104 N HN 0.501 nan 8.380 nan 0.000 0.490 105 Y N 2.478 122.850 120.300 0.121 0.000 2.605 105 Y HA 0.122 4.672 4.550 0.001 0.000 0.336 105 Y C -0.056 175.906 175.900 0.104 0.000 1.111 105 Y CA 0.325 58.477 58.100 0.088 0.000 1.422 105 Y CB 0.344 38.851 38.460 0.079 0.000 1.193 105 Y HN 0.431 nan 8.280 nan 0.000 0.526 106 D N 5.575 125.749 120.400 -0.377 0.000 2.396 106 D HA 0.070 4.712 4.640 0.002 0.000 0.225 106 D C 0.524 176.582 176.300 -0.404 0.000 1.121 106 D CA 0.003 53.856 54.000 -0.245 0.000 0.853 106 D CB 0.956 41.679 40.800 -0.129 0.000 1.043 106 D HN 0.805 nan 8.370 nan 0.000 0.500 107 E N 1.941 122.057 120.200 -0.140 0.000 2.110 107 E HA -0.108 4.243 4.350 0.002 0.000 0.193 107 E C 1.958 178.540 176.600 -0.030 0.000 0.988 107 E CA 1.140 57.532 56.400 -0.013 0.000 0.804 107 E CB 0.080 29.849 29.700 0.116 0.000 0.745 107 E HN 0.695 nan 8.360 nan 0.000 0.458 108 G N 0.716 109.494 108.800 -0.036 0.000 2.446 108 G HA2 -0.251 3.710 3.960 0.002 0.000 0.217 108 G HA3 -0.251 3.710 3.960 0.002 0.000 0.217 108 G C 1.425 176.300 174.900 -0.041 0.000 1.168 108 G CA 0.652 45.736 45.100 -0.028 0.000 0.771 108 G HN 0.154 nan 8.290 nan 0.000 0.551 109 L N -0.313 120.864 121.223 -0.076 0.000 2.509 109 L HA 0.177 4.519 4.340 0.002 0.000 0.222 109 L C 0.966 177.809 176.870 -0.046 0.000 1.123 109 L CA 0.414 55.215 54.840 -0.064 0.000 0.856 109 L CB -0.133 41.887 42.059 -0.065 0.000 0.985 109 L HN 0.269 nan 8.230 nan 0.000 0.456 110 D N -0.486 119.845 120.400 -0.115 0.000 2.697 110 D HA -0.304 4.337 4.640 0.002 0.000 0.238 110 D C -0.659 175.630 176.300 -0.018 0.000 1.152 110 D CA 0.694 54.662 54.000 -0.054 0.000 0.666 110 D CB -0.861 40.002 40.800 0.105 0.000 1.037 110 D HN 0.309 nan 8.370 nan 0.000 0.423 111 Y N -0.920 119.062 120.300 -0.530 0.000 2.482 111 Y HA 0.422 4.973 4.550 0.002 0.000 0.334 111 Y C -2.495 173.232 175.900 -0.289 0.000 1.091 111 Y CA -2.032 55.922 58.100 -0.242 0.000 1.027 111 Y CB 1.832 40.209 38.460 -0.138 0.000 1.306 111 Y HN -0.126 nan 8.280 nan 0.000 0.446 112 P HA 0.118 nan 4.420 nan 0.000 0.260 112 P C -0.648 176.479 177.300 -0.288 0.000 1.651 112 P CA 0.271 63.218 63.100 -0.255 0.000 1.139 112 P CB 0.359 31.886 31.700 -0.288 0.000 1.756 113 V N 5.392 125.320 119.914 0.022 0.000 2.585 113 V HA 0.061 4.182 4.120 0.002 0.000 0.296 113 V C 1.030 177.196 176.094 0.119 0.000 1.035 113 V CA 0.557 62.965 62.300 0.179 0.000 1.084 113 V CB -0.129 31.813 31.823 0.200 0.000 0.953 113 V HN 0.447 nan 8.190 nan 0.000 0.483 114 M N 7.034 126.701 119.600 0.111 0.000 2.149 114 M HA 0.540 5.022 4.480 0.002 0.000 0.342 114 M C -0.783 175.621 176.300 0.173 0.000 1.068 114 M CA -0.378 54.955 55.300 0.054 0.000 0.991 114 M CB 1.315 33.905 32.600 -0.017 0.000 1.596 114 M HN 0.789 nan 8.290 nan 0.000 0.439 115 Y N 0.876 121.191 120.300 0.026 0.000 2.638 115 Y HA 0.995 5.545 4.550 0.001 0.000 0.339 115 Y C -1.425 174.518 175.900 0.072 0.000 1.084 115 Y CA -1.396 56.739 58.100 0.058 0.000 1.068 115 Y CB 1.463 39.955 38.460 0.053 0.000 1.294 115 Y HN 0.693 nan 8.280 nan 0.000 0.480 116 A N 1.718 124.687 122.820 0.248 0.000 2.574 116 A HA 0.792 5.114 4.320 0.002 0.000 0.297 116 A C -1.713 176.062 177.584 0.318 0.000 1.062 116 A CA -1.108 51.025 52.037 0.159 0.000 0.686 116 A CB 1.941 21.050 19.000 0.181 0.000 1.285 116 A HN 0.723 nan 8.150 nan 0.000 0.403 117 K N 0.946 121.425 120.400 0.132 0.000 2.501 117 K HA 0.334 4.655 4.320 0.002 0.000 0.252 117 K C -0.884 175.703 176.600 -0.021 0.000 0.934 117 K CA -0.561 55.827 56.287 0.169 0.000 0.797 117 K CB 2.681 35.285 32.500 0.172 0.000 1.270 117 K HN 0.867 nan 8.250 nan 0.000 0.431 118 E N 2.436 122.667 120.200 0.052 0.000 2.415 118 E HA 0.131 4.482 4.350 0.002 0.000 0.263 118 E C -0.502 176.101 176.600 0.006 0.000 0.995 118 E CA -0.381 56.004 56.400 -0.025 0.000 0.915 118 E CB 0.659 30.425 29.700 0.111 0.000 0.951 118 E HN 0.371 nan 8.360 nan 0.000 0.449 119 V N 1.784 121.683 119.914 -0.025 0.000 3.155 119 V HA 0.594 4.715 4.120 0.002 0.000 0.313 119 V C -0.307 175.786 176.094 -0.001 0.000 1.162 119 V CA -1.055 61.243 62.300 -0.002 0.000 1.048 119 V CB 1.270 33.089 31.823 -0.007 0.000 1.092 119 V HN 0.641 nan 8.190 nan 0.000 0.447 120 L N 0.000 121.226 121.223 0.005 0.000 2.949 120 L HA 0.000 4.341 4.340 0.002 0.000 0.249 120 L CA 0.000 54.843 54.840 0.005 0.000 0.813 120 L CB 0.000 42.064 42.059 0.009 0.000 0.961 120 L HN 0.000 nan 8.230 nan 0.000 0.502