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 2z46_1_D DATA FIRST_RESID 1 DATA SEQUENCE MEFKKVAKET AITLQSYLTY QAVRLISQQL SETNPGQAIW LGEFSKRHPI DATA SEQUENCE QESDLYLEAM MLENKELVLR ILTVRENLAE GVLEFLPEMV LSQIKQSNGN DATA SEQUENCE HRRSLLERLT 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.269 176.300 -0.051 0.000 1.140 1 M CA 0.000 55.356 55.300 0.094 0.000 0.988 1 M CB 0.000 32.752 32.600 0.254 0.000 1.302 2 E N 0.994 121.042 120.200 -0.254 0.000 2.427 2 E HA 0.038 4.388 4.350 0.000 0.000 0.196 2 E C 0.853 177.355 176.600 -0.163 0.000 1.028 2 E CA 0.801 57.073 56.400 -0.213 0.000 0.864 2 E CB -0.154 29.385 29.700 -0.269 0.000 0.813 2 E HN 0.580 nan 8.360 nan 0.000 0.514 3 F N 2.014 121.963 119.950 -0.002 0.000 2.120 3 F HA -0.220 4.307 4.527 0.000 0.000 0.300 3 F C 2.232 178.031 175.800 -0.002 0.000 1.095 3 F CA 1.538 59.537 58.000 -0.002 0.000 1.249 3 F CB -0.699 38.300 39.000 -0.002 0.000 0.995 3 F HN 0.033 nan 8.300 nan 0.000 0.480 4 K N 0.862 121.370 120.400 0.179 0.000 2.044 4 K HA -0.244 4.077 4.320 0.000 0.000 0.210 4 K C 2.206 178.843 176.600 0.062 0.000 1.049 4 K CA 1.855 58.203 56.287 0.101 0.000 0.927 4 K CB -0.272 32.271 32.500 0.072 0.000 0.713 4 K HN 0.133 nan 8.250 nan 0.000 0.443 5 K N 0.154 120.576 120.400 0.038 0.000 2.155 5 K HA -0.060 4.260 4.320 0.000 0.000 0.203 5 K C 1.878 178.493 176.600 0.026 0.000 1.052 5 K CA 1.165 57.464 56.287 0.020 0.000 0.948 5 K CB 0.150 32.649 32.500 -0.002 0.000 0.728 5 K HN 0.081 nan 8.250 nan 0.000 0.448 6 V N 1.076 121.014 119.914 0.039 0.000 2.379 6 V HA -0.183 3.937 4.120 0.000 0.000 0.245 6 V C 2.355 178.482 176.094 0.055 0.000 1.044 6 V CA 1.790 64.119 62.300 0.047 0.000 1.036 6 V CB -0.410 31.453 31.823 0.066 0.000 0.664 6 V HN 0.377 nan 8.190 nan 0.000 0.453 7 A N 0.020 122.885 122.820 0.074 0.000 1.902 7 A HA -0.257 4.063 4.320 0.000 0.000 0.217 7 A C 2.360 179.967 177.584 0.038 0.000 1.181 7 A CA 2.111 54.182 52.037 0.056 0.000 0.623 7 A CB -0.515 18.522 19.000 0.062 0.000 0.818 7 A HN 0.438 nan 8.150 nan 0.000 0.443 8 K N 0.168 120.589 120.400 0.036 0.000 2.032 8 K HA -0.194 4.126 4.320 0.000 0.000 0.209 8 K C 1.706 178.321 176.600 0.024 0.000 1.048 8 K CA 1.978 58.281 56.287 0.028 0.000 0.927 8 K CB -0.277 32.238 32.500 0.025 0.000 0.712 8 K HN 0.654 nan 8.250 nan 0.000 0.441 9 E N -0.436 119.778 120.200 0.023 0.000 2.208 9 E HA -0.070 4.280 4.350 0.000 0.000 0.193 9 E C 1.793 178.404 176.600 0.018 0.000 0.988 9 E CA 1.296 57.706 56.400 0.018 0.000 0.828 9 E CB 0.116 29.824 29.700 0.013 0.000 0.763 9 E HN 0.383 nan 8.360 nan 0.000 0.478 10 T N 0.729 115.295 114.554 0.020 0.000 2.896 10 T HA -0.044 4.306 4.350 0.000 0.000 0.263 10 T C 2.021 176.733 174.700 0.020 0.000 1.050 10 T CA 0.965 63.075 62.100 0.016 0.000 1.140 10 T CB -0.060 68.818 68.868 0.017 0.000 0.877 10 T HN 0.196 nan 8.240 nan 0.000 0.457 11 A N 1.247 124.081 122.820 0.024 0.000 1.930 11 A HA 0.036 4.356 4.320 0.000 0.000 0.217 11 A C 2.251 179.855 177.584 0.032 0.000 1.175 11 A CA 1.008 53.061 52.037 0.027 0.000 0.627 11 A CB -0.738 18.276 19.000 0.024 0.000 0.815 11 A HN 0.499 nan 8.150 nan 0.000 0.443 12 I N -0.851 119.737 120.570 0.030 0.000 2.179 12 I HA -0.222 3.948 4.170 0.000 0.000 0.242 12 I C 2.631 178.772 176.117 0.041 0.000 1.088 12 I CA 1.731 63.051 61.300 0.033 0.000 1.357 12 I CB -0.651 37.367 38.000 0.028 0.000 1.051 12 I HN 0.223 nan 8.210 nan 0.000 0.409 13 T N 1.075 115.650 114.554 0.035 0.000 2.720 13 T HA -0.175 4.175 4.350 0.000 0.000 0.268 13 T C 1.830 176.574 174.700 0.074 0.000 1.037 13 T CA 1.308 63.431 62.100 0.040 0.000 1.144 13 T CB -0.232 68.643 68.868 0.012 0.000 0.864 13 T HN 0.101 nan 8.240 nan 0.000 0.444 14 L N 1.217 122.479 121.223 0.066 0.000 2.093 14 L HA 0.006 4.346 4.340 0.000 0.000 0.208 14 L C 2.493 179.436 176.870 0.121 0.000 1.085 14 L CA 1.695 56.595 54.840 0.099 0.000 0.755 14 L CB -0.965 41.132 42.059 0.063 0.000 0.904 14 L HN 0.292 nan 8.230 nan 0.000 0.435 15 Q N -1.297 118.552 119.800 0.081 0.000 2.096 15 Q HA -0.195 4.146 4.340 0.000 0.000 0.204 15 Q C 2.079 178.122 176.000 0.071 0.000 0.982 15 Q CA 2.090 57.933 55.803 0.066 0.000 0.850 15 Q CB 0.067 28.835 28.738 0.049 0.000 0.901 15 Q HN 0.537 nan 8.270 nan 0.000 0.422 16 S N -0.488 115.261 115.700 0.082 0.000 2.406 16 S HA -0.122 4.348 4.470 0.000 0.000 0.228 16 S C 1.418 176.082 174.600 0.108 0.000 1.020 16 S CA 0.770 59.012 58.200 0.071 0.000 0.965 16 S CB -0.322 62.913 63.200 0.060 0.000 0.798 16 S HN 0.483 nan 8.310 nan 0.000 0.488 17 Y N 2.258 122.584 120.300 0.044 0.000 2.220 17 Y HA 0.055 4.605 4.550 0.000 0.000 0.291 17 Y C 1.794 177.776 175.900 0.137 0.000 1.129 17 Y CA 0.995 59.151 58.100 0.093 0.000 1.161 17 Y CB -0.358 38.135 38.460 0.055 0.000 0.997 17 Y HN 0.125 nan 8.280 nan 0.000 0.522 18 L N -0.953 120.326 121.223 0.092 0.000 2.083 18 L HA -0.240 4.100 4.340 0.000 0.000 0.209 18 L C 2.247 179.080 176.870 -0.061 0.000 1.083 18 L CA 1.782 56.623 54.840 0.001 0.000 0.752 18 L CB -0.929 41.159 42.059 0.048 0.000 0.899 18 L HN 0.190 nan 8.230 nan 0.000 0.433 19 T N -1.166 113.368 114.554 -0.033 0.000 2.708 19 T HA -0.267 4.083 4.350 0.000 0.000 0.266 19 T C 1.691 176.310 174.700 -0.134 0.000 1.037 19 T CA 1.587 63.649 62.100 -0.064 0.000 1.146 19 T CB -0.481 68.360 68.868 -0.046 0.000 0.865 19 T HN 0.354 nan 8.240 nan 0.000 0.435 20 Y N 2.250 122.399 120.300 -0.252 0.000 2.114 20 Y HA -0.241 4.309 4.550 0.000 0.000 0.282 20 Y C 2.557 178.287 175.900 -0.284 0.000 1.165 20 Y CA 1.501 59.421 58.100 -0.300 0.000 1.148 20 Y CB -0.489 37.765 38.460 -0.344 0.000 0.972 20 Y HN 0.073 nan 8.280 nan 0.000 0.504 21 Q N 0.397 119.832 119.800 -0.608 0.000 2.050 21 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 21 Q C 2.636 178.420 176.000 -0.359 0.000 0.980 21 Q CA 1.480 56.947 55.803 -0.559 0.000 0.840 21 Q CB -0.937 27.606 28.738 -0.324 0.000 0.898 21 Q HN 0.652 nan 8.270 nan 0.000 0.424 22 A N 0.615 123.297 122.820 -0.231 0.000 1.873 22 A HA -0.186 4.134 4.320 0.000 0.000 0.218 22 A C 2.432 179.926 177.584 -0.151 0.000 1.193 22 A CA 2.078 54.029 52.037 -0.143 0.000 0.629 22 A CB -0.914 18.037 19.000 -0.082 0.000 0.826 22 A HN 0.231 nan 8.150 nan 0.000 0.447 23 V N -0.191 119.613 119.914 -0.184 0.000 2.407 23 V HA -0.237 3.883 4.120 0.000 0.000 0.248 23 V C 2.617 178.603 176.094 -0.181 0.000 1.055 23 V CA 2.152 64.375 62.300 -0.127 0.000 1.049 23 V CB -0.867 30.909 31.823 -0.079 0.000 0.662 23 V HN 0.563 nan 8.190 nan 0.000 0.455 24 R N -0.542 119.739 120.500 -0.365 0.000 2.073 24 R HA -0.147 4.193 4.340 0.000 0.000 0.234 24 R C 2.323 178.517 176.300 -0.177 0.000 1.134 24 R CA 1.608 57.510 56.100 -0.329 0.000 0.952 24 R CB -0.377 29.594 30.300 -0.549 0.000 0.850 24 R HN 0.375 nan 8.270 nan 0.000 0.433 25 L N 0.992 122.114 121.223 -0.169 0.000 1.989 25 L HA -0.191 4.149 4.340 0.000 0.000 0.211 25 L C 2.248 179.083 176.870 -0.058 0.000 1.071 25 L CA 1.728 56.511 54.840 -0.095 0.000 0.749 25 L CB -0.400 41.607 42.059 -0.087 0.000 0.890 25 L HN 0.204 nan 8.230 nan 0.000 0.431 26 I N -1.913 118.626 120.570 -0.052 0.000 2.286 26 I HA -0.307 3.863 4.170 0.000 0.000 0.248 26 I C 2.648 178.765 176.117 0.000 0.000 1.115 26 I CA 1.373 62.663 61.300 -0.016 0.000 1.392 26 I CB -0.411 37.588 38.000 -0.001 0.000 1.065 26 I HN 0.250 nan 8.210 nan 0.000 0.418 27 S N 0.047 115.742 115.700 -0.008 0.000 2.368 27 S HA -0.244 4.226 4.470 0.000 0.000 0.225 27 S C 2.012 176.617 174.600 0.009 0.000 1.030 27 S CA 1.539 59.747 58.200 0.013 0.000 0.999 27 S CB -0.109 63.093 63.200 0.004 0.000 0.844 27 S HN 0.414 nan 8.310 nan 0.000 0.459 28 Q N 0.350 120.143 119.800 -0.011 0.000 2.002 28 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 28 Q C 2.470 178.471 176.000 0.002 0.000 0.988 28 Q CA 2.173 57.973 55.803 -0.006 0.000 0.843 28 Q CB -0.248 28.480 28.738 -0.017 0.000 0.908 28 Q HN 0.586 nan 8.270 nan 0.000 0.420 29 Q N 0.129 119.929 119.800 -0.001 0.000 2.014 29 Q HA -0.205 4.135 4.340 0.000 0.000 0.207 29 Q C 2.099 178.106 176.000 0.011 0.000 0.993 29 Q CA 1.664 57.468 55.803 0.003 0.000 0.850 29 Q CB -0.220 28.518 28.738 -0.001 0.000 0.916 29 Q HN 0.367 nan 8.270 nan 0.000 0.417 30 L N 0.369 121.603 121.223 0.019 0.000 2.129 30 L HA -0.233 4.107 4.340 0.000 0.000 0.212 30 L C 2.496 179.386 176.870 0.033 0.000 1.087 30 L CA 1.330 56.189 54.840 0.031 0.000 0.757 30 L CB -0.723 41.368 42.059 0.054 0.000 0.896 30 L HN 0.341 nan 8.230 nan 0.000 0.434 31 S N -1.120 114.598 115.700 0.030 0.000 2.469 31 S HA -0.225 4.245 4.470 0.000 0.000 0.238 31 S C 1.734 176.347 174.600 0.022 0.000 0.998 31 S CA 1.331 59.549 58.200 0.030 0.000 0.957 31 S CB -0.145 63.071 63.200 0.026 0.000 0.764 31 S HN 0.600 nan 8.310 nan 0.000 0.514 32 E N 1.344 121.554 120.200 0.016 0.000 2.057 32 E HA -0.082 4.268 4.350 0.000 0.000 0.190 32 E C 1.963 178.569 176.600 0.011 0.000 0.969 32 E CA 1.360 57.767 56.400 0.012 0.000 0.812 32 E CB -0.093 29.612 29.700 0.008 0.000 0.777 32 E HN 0.746 nan 8.360 nan 0.000 0.455 33 T N -2.083 112.477 114.554 0.010 0.000 3.037 33 T HA 0.181 4.531 4.350 0.000 0.000 0.252 33 T C 0.641 175.344 174.700 0.006 0.000 1.073 33 T CA -0.217 61.887 62.100 0.006 0.000 1.091 33 T CB 0.131 69.000 68.868 0.002 0.000 0.935 33 T HN -0.049 nan 8.240 nan 0.000 0.488 34 N N 1.781 120.489 118.700 0.013 0.000 2.726 34 N HA 0.230 4.971 4.740 0.000 0.000 0.253 34 N C -2.681 172.848 175.510 0.032 0.000 1.530 34 N CA -0.935 52.123 53.050 0.014 0.000 0.772 34 N CB 2.081 40.573 38.487 0.007 0.000 1.220 34 N HN 0.127 nan 8.380 nan 0.000 0.508 35 P HA -0.149 nan 4.420 nan 0.000 0.214 35 P C 1.696 179.033 177.300 0.061 0.000 1.163 35 P CA 1.489 64.615 63.100 0.042 0.000 0.889 35 P CB 0.266 31.985 31.700 0.032 0.000 0.790 36 G N -0.233 108.598 108.800 0.052 0.000 2.574 36 G HA2 -0.367 3.593 3.960 0.000 0.000 0.220 36 G HA3 -0.367 3.593 3.960 0.000 0.000 0.220 36 G C 1.715 176.686 174.900 0.119 0.000 1.173 36 G CA 1.089 46.230 45.100 0.068 0.000 0.772 36 G HN 0.319 nan 8.290 nan 0.000 0.585 37 Q N -0.096 119.761 119.800 0.095 0.000 2.170 37 Q HA 0.026 4.366 4.340 0.000 0.000 0.203 37 Q C 2.910 179.085 176.000 0.291 0.000 0.976 37 Q CA 1.194 57.091 55.803 0.158 0.000 0.858 37 Q CB -0.234 28.530 28.738 0.043 0.000 0.907 37 Q HN 0.484 nan 8.270 nan 0.000 0.433 38 A N 0.382 123.308 122.820 0.175 0.000 1.873 38 A HA -0.176 4.144 4.320 0.000 0.000 0.215 38 A C 1.883 179.553 177.584 0.143 0.000 1.186 38 A CA 1.144 53.270 52.037 0.147 0.000 0.616 38 A CB -0.527 18.526 19.000 0.088 0.000 0.823 38 A HN 0.364 nan 8.150 nan 0.000 0.442 39 I N -1.926 118.726 120.570 0.137 0.000 2.163 39 I HA -0.279 3.891 4.170 0.000 0.000 0.243 39 I C 2.264 178.471 176.117 0.150 0.000 1.085 39 I CA 1.836 63.207 61.300 0.119 0.000 1.347 39 I CB -0.468 37.596 38.000 0.106 0.000 1.044 39 I HN 0.724 nan 8.210 nan 0.000 0.408 40 W N 0.828 122.154 121.300 0.043 0.000 2.318 40 W HA -0.301 4.359 4.660 0.000 0.000 0.313 40 W C 2.314 178.890 176.519 0.095 0.000 1.221 40 W CA 1.641 59.021 57.345 0.058 0.000 1.266 40 W CB -0.473 29.002 29.460 0.024 0.000 1.150 40 W HN 0.147 nan 8.180 nan 0.000 0.496 41 L N 1.601 122.823 121.223 -0.002 0.000 2.083 41 L HA 0.076 4.416 4.340 0.000 0.000 0.209 41 L C 2.429 179.201 176.870 -0.163 0.000 1.083 41 L CA 2.586 57.242 54.840 -0.307 0.000 0.752 41 L CB -1.501 40.608 42.059 0.082 0.000 0.899 41 L HN 0.145 nan 8.230 nan 0.000 0.433 42 G N -0.420 108.352 108.800 -0.047 0.000 2.480 42 G HA2 -0.373 3.587 3.960 0.000 0.000 0.216 42 G HA3 -0.373 3.587 3.960 0.000 0.000 0.216 42 G C 1.382 176.260 174.900 -0.036 0.000 1.200 42 G CA 0.945 46.041 45.100 -0.007 0.000 0.782 42 G HN 0.578 nan 8.290 nan 0.000 0.554 43 E N -0.229 119.927 120.200 -0.074 0.000 2.274 43 E HA -0.046 4.304 4.350 0.000 0.000 0.194 43 E C 1.938 178.464 176.600 -0.122 0.000 0.996 43 E CA 0.552 56.907 56.400 -0.075 0.000 0.840 43 E CB -0.587 29.086 29.700 -0.044 0.000 0.772 43 E HN 0.377 nan 8.360 nan 0.000 0.491 44 F N 0.788 120.495 119.950 -0.405 0.000 2.269 44 F HA -0.086 4.441 4.527 0.000 0.000 0.301 44 F C 1.801 177.512 175.800 -0.149 0.000 1.082 44 F CA 1.558 59.307 58.000 -0.419 0.000 1.360 44 F CB -0.064 38.386 39.000 -0.917 0.000 1.041 44 F HN 0.022 nan 8.300 nan 0.000 0.512 45 S N -0.193 115.514 115.700 0.012 0.000 2.478 45 S HA -0.027 4.443 4.470 0.000 0.000 0.222 45 S C 1.729 176.339 174.600 0.016 0.000 1.008 45 S CA 0.243 58.521 58.200 0.130 0.000 0.928 45 S CB -0.105 63.237 63.200 0.236 0.000 0.781 45 S HN 0.366 nan 8.310 nan 0.000 0.518 46 K N 1.211 121.583 120.400 -0.048 0.000 2.217 46 K HA 0.055 4.375 4.320 0.000 0.000 0.202 46 K C 2.100 178.614 176.600 -0.144 0.000 1.051 46 K CA 0.625 56.870 56.287 -0.069 0.000 0.952 46 K CB -0.000 32.464 32.500 -0.060 0.000 0.736 46 K HN 0.162 nan 8.250 nan 0.000 0.453 47 R N 0.056 120.414 120.500 -0.237 0.000 2.189 47 R HA 0.025 4.365 4.340 0.000 0.000 0.203 47 R C 0.052 175.945 176.300 -0.679 0.000 1.012 47 R CA 0.520 56.382 56.100 -0.395 0.000 1.015 47 R CB 0.505 30.585 30.300 -0.366 0.000 0.938 47 R HN 0.138 nan 8.270 nan 0.000 0.472 48 H N 0.092 118.931 119.070 -0.386 0.000 3.013 48 H HA 0.268 4.824 4.556 0.000 0.000 0.326 48 H C -2.581 172.755 175.328 0.014 0.000 0.973 48 H CA -2.332 53.543 56.048 -0.288 0.000 1.369 48 H CB 2.056 31.419 29.762 -0.664 0.000 1.598 48 H HN 0.010 nan 8.280 nan 0.000 0.518 49 P HA 0.051 nan 4.420 nan 0.000 0.282 49 P C 1.161 178.553 177.300 0.154 0.000 1.274 49 P CA -0.433 62.733 63.100 0.109 0.000 0.770 49 P CB 0.882 32.602 31.700 0.033 0.000 0.867 50 I N 3.474 124.071 120.570 0.046 0.000 2.502 50 I HA -0.305 3.865 4.170 0.000 0.000 0.258 50 I C 1.618 177.685 176.117 -0.082 0.000 1.172 50 I CA 1.898 63.070 61.300 -0.213 0.000 1.430 50 I CB -0.330 37.502 38.000 -0.282 0.000 1.086 50 I HN 0.272 nan 8.210 nan 0.000 0.440 51 Q N 0.633 120.424 119.800 -0.016 0.000 2.084 51 Q HA -0.084 4.256 4.340 0.000 0.000 0.202 51 Q C 0.717 176.735 176.000 0.030 0.000 0.978 51 Q CA 1.121 56.927 55.803 0.005 0.000 0.844 51 Q CB -0.298 28.440 28.738 -0.000 0.000 0.898 51 Q HN 0.400 nan 8.270 nan 0.000 0.426 52 E N 0.549 120.782 120.200 0.054 0.000 1.802 52 E HA 0.033 4.383 4.350 0.000 0.000 0.265 52 E C 0.585 177.257 176.600 0.121 0.000 1.168 52 E CA 0.138 56.586 56.400 0.081 0.000 1.033 52 E CB 0.367 30.121 29.700 0.090 0.000 1.095 52 E HN 0.318 nan 8.360 nan 0.000 0.436 53 S N 1.949 117.702 115.700 0.089 0.000 2.362 53 S HA -0.138 4.332 4.470 0.000 0.000 0.221 53 S C 1.152 175.853 174.600 0.168 0.000 1.032 53 S CA 0.756 59.016 58.200 0.099 0.000 0.973 53 S CB 0.076 63.299 63.200 0.039 0.000 0.849 53 S HN 0.191 nan 8.310 nan 0.000 0.465 54 D N 1.699 122.172 120.400 0.121 0.000 2.149 54 D HA -0.025 4.615 4.640 0.000 0.000 0.198 54 D C 1.865 178.244 176.300 0.130 0.000 0.990 54 D CA 0.790 54.858 54.000 0.114 0.000 0.839 54 D CB -0.520 40.327 40.800 0.077 0.000 0.948 54 D HN 0.290 nan 8.370 nan 0.000 0.460 55 L N -0.182 121.123 121.223 0.137 0.000 2.083 55 L HA -0.151 4.189 4.340 0.000 0.000 0.209 55 L C 2.231 179.205 176.870 0.172 0.000 1.083 55 L CA 1.181 56.103 54.840 0.136 0.000 0.752 55 L CB -0.800 41.338 42.059 0.131 0.000 0.899 55 L HN 0.096 nan 8.230 nan 0.000 0.433 56 Y N -0.283 120.076 120.300 0.098 0.000 2.070 56 Y HA -0.297 4.254 4.550 0.000 0.000 0.280 56 Y C 2.323 178.321 175.900 0.163 0.000 1.148 56 Y CA 1.842 60.027 58.100 0.142 0.000 1.125 56 Y CB -0.214 38.343 38.460 0.161 0.000 0.975 56 Y HN 0.059 nan 8.280 nan 0.000 0.492 57 L N -0.018 121.400 121.223 0.325 0.000 2.017 57 L HA -0.218 4.122 4.340 0.000 0.000 0.208 57 L C 2.385 179.296 176.870 0.067 0.000 1.073 57 L CA 1.807 56.756 54.840 0.182 0.000 0.745 57 L CB -0.644 41.522 42.059 0.178 0.000 0.894 57 L HN 0.268 nan 8.230 nan 0.000 0.432 58 E N 0.159 120.402 120.200 0.072 0.000 2.118 58 E HA -0.243 4.107 4.350 0.000 0.000 0.195 58 E C 2.257 178.863 176.600 0.010 0.000 0.992 58 E CA 1.235 57.658 56.400 0.039 0.000 0.804 58 E CB -0.182 29.547 29.700 0.048 0.000 0.741 58 E HN 0.517 nan 8.360 nan 0.000 0.458 59 A N 0.758 123.563 122.820 -0.024 0.000 1.968 59 A HA -0.113 4.207 4.320 0.000 0.000 0.217 59 A C 2.048 179.635 177.584 0.006 0.000 1.169 59 A CA 0.951 52.931 52.037 -0.096 0.000 0.638 59 A CB -0.337 18.359 19.000 -0.507 0.000 0.812 59 A HN 0.225 nan 8.150 nan 0.000 0.446 60 M N -0.989 118.601 119.600 -0.017 0.000 2.319 60 M HA -0.048 4.432 4.480 0.000 0.000 0.265 60 M C 1.918 178.161 176.300 -0.094 0.000 1.068 60 M CA 1.304 56.478 55.300 -0.208 0.000 1.118 60 M CB -0.229 32.126 32.600 -0.408 0.000 1.395 60 M HN 0.442 nan 8.290 nan 0.000 0.435 61 M N -0.144 119.429 119.600 -0.043 0.000 2.202 61 M HA -0.215 4.265 4.480 0.000 0.000 0.262 61 M C 1.468 177.756 176.300 -0.021 0.000 1.063 61 M CA 1.172 56.454 55.300 -0.029 0.000 1.097 61 M CB -0.456 32.138 32.600 -0.010 0.000 1.382 61 M HN 0.245 nan 8.290 nan 0.000 0.413 62 L N -0.110 121.114 121.223 0.002 0.000 2.456 62 L HA -0.110 4.230 4.340 0.000 0.000 0.224 62 L C 1.754 178.636 176.870 0.019 0.000 1.148 62 L CA 1.628 56.479 54.840 0.019 0.000 0.825 62 L CB -0.542 41.546 42.059 0.047 0.000 0.937 62 L HN 0.320 nan 8.230 nan 0.000 0.450 63 E N -2.343 117.859 120.200 0.004 0.000 2.489 63 E HA 0.163 4.513 4.350 0.000 0.000 0.208 63 E C 0.139 176.630 176.600 -0.181 0.000 0.814 63 E CA 0.006 56.401 56.400 -0.009 0.000 1.348 63 E CB 0.652 30.471 29.700 0.199 0.000 1.334 63 E HN 0.118 nan 8.360 nan 0.000 0.672 64 N N 0.931 119.519 118.700 -0.187 0.000 2.824 64 N HA 0.066 4.806 4.740 0.000 0.000 0.224 64 N C 0.024 175.438 175.510 -0.160 0.000 1.418 64 N CA 0.092 52.973 53.050 -0.281 0.000 0.743 64 N CB 0.582 38.738 38.487 -0.551 0.000 1.395 64 N HN -0.091 nan 8.380 nan 0.000 0.548 65 K N 0.429 120.758 120.400 -0.118 0.000 2.097 65 K HA -0.171 4.149 4.320 0.000 0.000 0.206 65 K C 1.291 177.851 176.600 -0.068 0.000 1.049 65 K CA 1.073 57.315 56.287 -0.075 0.000 0.933 65 K CB 0.380 32.845 32.500 -0.057 0.000 0.717 65 K HN 0.562 nan 8.250 nan 0.000 0.442 66 E N 1.345 121.493 120.200 -0.086 0.000 2.077 66 E HA -0.219 4.131 4.350 0.000 0.000 0.193 66 E C 2.065 178.632 176.600 -0.055 0.000 0.989 66 E CA 0.863 57.221 56.400 -0.070 0.000 0.800 66 E CB -0.027 29.623 29.700 -0.083 0.000 0.746 66 E HN 0.115 nan 8.360 nan 0.000 0.452 67 L N 0.679 121.861 121.223 -0.068 0.000 2.027 67 L HA -0.113 4.227 4.340 0.000 0.000 0.206 67 L C 2.569 179.439 176.870 -0.000 0.000 1.074 67 L CA 1.791 56.615 54.840 -0.027 0.000 0.745 67 L CB -0.657 41.398 42.059 -0.007 0.000 0.898 67 L HN 0.285 nan 8.230 nan 0.000 0.433 68 V N -0.648 119.259 119.914 -0.011 0.000 2.324 68 V HA -0.301 3.819 4.120 0.000 0.000 0.250 68 V C 2.386 178.490 176.094 0.016 0.000 1.060 68 V CA 2.268 64.577 62.300 0.015 0.000 1.042 68 V CB -0.468 31.359 31.823 0.006 0.000 0.650 68 V HN 0.494 nan 8.190 nan 0.000 0.450 69 L N -0.275 120.947 121.223 -0.001 0.000 2.042 69 L HA -0.188 4.153 4.340 0.000 0.000 0.210 69 L C 2.923 179.794 176.870 0.002 0.000 1.076 69 L CA 2.456 57.296 54.840 -0.001 0.000 0.749 69 L CB -0.623 41.430 42.059 -0.011 0.000 0.893 69 L HN 0.355 nan 8.230 nan 0.000 0.432 70 R N 0.516 121.016 120.500 -0.000 0.000 2.081 70 R HA -0.157 4.183 4.340 0.000 0.000 0.235 70 R C 2.271 178.576 176.300 0.008 0.000 1.131 70 R CA 1.410 57.511 56.100 0.001 0.000 0.960 70 R CB -0.255 30.044 30.300 -0.002 0.000 0.856 70 R HN 0.237 nan 8.270 nan 0.000 0.436 71 I N 0.755 121.338 120.570 0.021 0.000 2.118 71 I HA -0.367 3.803 4.170 0.000 0.000 0.241 71 I C 2.148 178.277 176.117 0.020 0.000 1.070 71 I CA 1.504 62.821 61.300 0.028 0.000 1.327 71 I CB -0.374 37.666 38.000 0.067 0.000 1.034 71 I HN 0.238 nan 8.210 nan 0.000 0.405 72 L N -0.160 121.078 121.223 0.025 0.000 2.043 72 L HA -0.257 4.083 4.340 0.000 0.000 0.212 72 L C 2.635 179.511 176.870 0.010 0.000 1.075 72 L CA 1.758 56.610 54.840 0.020 0.000 0.752 72 L CB -1.182 40.889 42.059 0.020 0.000 0.891 72 L HN 0.297 nan 8.230 nan 0.000 0.432 73 T N -0.474 114.084 114.554 0.006 0.000 2.701 73 T HA -0.141 4.210 4.350 0.000 0.000 0.263 73 T C 2.027 176.726 174.700 -0.001 0.000 1.040 73 T CA 1.428 63.529 62.100 0.002 0.000 1.147 73 T CB -0.206 68.661 68.868 -0.001 0.000 0.865 73 T HN 0.049 nan 8.240 nan 0.000 0.426 74 V N 2.840 122.752 119.914 -0.004 0.000 2.332 74 V HA -0.249 3.871 4.120 0.000 0.000 0.248 74 V C 2.667 178.753 176.094 -0.013 0.000 1.055 74 V CA 2.229 64.523 62.300 -0.010 0.000 1.038 74 V CB -0.775 31.038 31.823 -0.017 0.000 0.651 74 V HN 0.551 nan 8.190 nan 0.000 0.450 75 R N 1.106 121.599 120.500 -0.011 0.000 2.092 75 R HA -0.213 4.127 4.340 0.000 0.000 0.231 75 R C 2.165 178.463 176.300 -0.002 0.000 1.119 75 R CA 2.080 58.173 56.100 -0.012 0.000 0.970 75 R CB -0.655 29.640 30.300 -0.008 0.000 0.864 75 R HN 0.619 nan 8.270 nan 0.000 0.440 76 E N 0.789 120.990 120.200 0.001 0.000 2.153 76 E HA -0.186 4.164 4.350 0.000 0.000 0.194 76 E C 1.246 177.845 176.600 -0.002 0.000 0.988 76 E CA 1.289 57.690 56.400 0.001 0.000 0.811 76 E CB 0.045 29.746 29.700 0.002 0.000 0.746 76 E HN 0.416 nan 8.360 nan 0.000 0.466 77 N N 0.716 119.415 118.700 -0.002 0.000 2.062 77 N HA -0.138 4.603 4.740 0.000 0.000 0.191 77 N C 2.051 177.564 175.510 0.004 0.000 1.042 77 N CA 1.163 54.212 53.050 -0.000 0.000 0.845 77 N CB -0.469 38.018 38.487 0.000 0.000 1.024 77 N HN 0.219 nan 8.380 nan 0.000 0.424 78 L N 1.061 122.286 121.223 0.003 0.000 2.021 78 L HA -0.230 4.110 4.340 0.000 0.000 0.215 78 L C 2.495 179.375 176.870 0.017 0.000 1.074 78 L CA 1.502 56.349 54.840 0.012 0.000 0.760 78 L CB -0.744 41.316 42.059 0.001 0.000 0.889 78 L HN 0.131 nan 8.230 nan 0.000 0.433 79 A N 0.027 122.853 122.820 0.010 0.000 1.873 79 A HA -0.302 4.019 4.320 0.000 0.000 0.218 79 A C 2.183 179.757 177.584 -0.016 0.000 1.193 79 A CA 2.276 54.316 52.037 0.006 0.000 0.629 79 A CB -0.688 18.315 19.000 0.005 0.000 0.826 79 A HN 0.457 nan 8.150 nan 0.000 0.447 80 E N -1.182 119.006 120.200 -0.021 0.000 2.204 80 E HA -0.068 4.282 4.350 0.000 0.000 0.195 80 E C 1.962 178.526 176.600 -0.060 0.000 0.990 80 E CA 0.828 57.203 56.400 -0.042 0.000 0.821 80 E CB -0.271 29.412 29.700 -0.028 0.000 0.750 80 E HN 0.621 nan 8.360 nan 0.000 0.477 81 G N -0.194 108.596 108.800 -0.018 0.000 2.494 81 G HA2 -0.116 3.844 3.960 0.000 0.000 0.216 81 G HA3 -0.116 3.844 3.960 0.000 0.000 0.216 81 G C 1.503 176.434 174.900 0.052 0.000 1.140 81 G CA 0.866 45.980 45.100 0.022 0.000 0.801 81 G HN 0.301 nan 8.290 nan 0.000 0.536 82 V N -2.435 117.496 119.914 0.029 0.000 3.359 82 V HA 0.350 4.470 4.120 0.000 0.000 0.245 82 V C 2.414 178.508 176.094 0.000 0.000 1.247 82 V CA 0.237 62.599 62.300 0.104 0.000 1.145 82 V CB -0.330 31.576 31.823 0.138 0.000 0.906 82 V HN 0.169 nan 8.190 nan 0.000 0.464 83 L N 1.915 123.103 121.223 -0.059 0.000 2.013 83 L HA -0.216 4.124 4.340 0.000 0.000 0.212 83 L C 2.948 179.747 176.870 -0.118 0.000 1.073 83 L CA 2.858 57.664 54.840 -0.057 0.000 0.753 83 L CB -0.658 41.370 42.059 -0.051 0.000 0.890 83 L HN 0.645 nan 8.230 nan 0.000 0.432 84 E N -0.536 119.496 120.200 -0.280 0.000 2.265 84 E HA -0.226 4.124 4.350 0.000 0.000 0.196 84 E C 1.702 178.155 176.600 -0.245 0.000 0.996 84 E CA 1.339 57.548 56.400 -0.318 0.000 0.832 84 E CB -0.350 29.084 29.700 -0.443 0.000 0.756 84 E HN 0.408 nan 8.360 nan 0.000 0.491 85 F N 0.723 120.679 119.950 0.011 0.000 2.743 85 F HA 0.237 4.765 4.527 0.000 0.000 0.297 85 F C 1.743 177.548 175.800 0.009 0.000 1.131 85 F CA 0.038 58.043 58.000 0.009 0.000 1.426 85 F CB -0.176 38.832 39.000 0.012 0.000 1.116 85 F HN -0.022 nan 8.300 nan 0.000 0.583 86 L N 0.193 121.501 121.223 0.142 0.000 2.072 86 L HA -0.092 4.248 4.340 0.000 0.000 0.205 86 L C -0.210 176.698 176.870 0.063 0.000 1.079 86 L CA 1.160 56.057 54.840 0.096 0.000 0.752 86 L CB -1.825 40.272 42.059 0.063 0.000 0.906 86 L HN 0.039 nan 8.230 nan 0.000 0.436 87 P HA -0.178 nan 4.420 nan 0.000 0.214 87 P C 1.190 178.510 177.300 0.033 0.000 1.163 87 P CA 1.264 64.379 63.100 0.026 0.000 0.883 87 P CB 0.077 31.784 31.700 0.012 0.000 0.788 88 E N -1.429 118.803 120.200 0.053 0.000 2.118 88 E HA -0.165 4.185 4.350 0.000 0.000 0.195 88 E C 2.068 178.692 176.600 0.040 0.000 0.992 88 E CA 1.219 57.648 56.400 0.047 0.000 0.804 88 E CB -0.751 28.989 29.700 0.067 0.000 0.741 88 E HN 0.226 nan 8.360 nan 0.000 0.458 89 M N -0.551 119.081 119.600 0.053 0.000 2.098 89 M HA -0.116 4.365 4.480 0.000 0.000 0.262 89 M C 1.908 178.224 176.300 0.027 0.000 1.072 89 M CA 1.044 56.368 55.300 0.041 0.000 1.133 89 M CB 0.167 32.803 32.600 0.060 0.000 1.344 89 M HN 0.018 nan 8.290 nan 0.000 0.414 90 V N 0.341 120.270 119.914 0.026 0.000 2.427 90 V HA -0.243 3.877 4.120 0.000 0.000 0.248 90 V C 2.223 178.324 176.094 0.011 0.000 1.051 90 V CA 1.284 63.593 62.300 0.015 0.000 1.048 90 V CB -0.676 31.153 31.823 0.010 0.000 0.666 90 V HN 0.440 nan 8.190 nan 0.000 0.456 91 L N 1.115 122.344 121.223 0.011 0.000 1.989 91 L HA -0.182 4.158 4.340 0.000 0.000 0.211 91 L C 2.752 179.627 176.870 0.008 0.000 1.071 91 L CA 2.550 57.394 54.840 0.006 0.000 0.749 91 L CB -0.599 41.461 42.059 0.002 0.000 0.890 91 L HN 0.515 nan 8.230 nan 0.000 0.431 92 S N -2.022 113.684 115.700 0.009 0.000 2.453 92 S HA -0.193 4.277 4.470 0.000 0.000 0.231 92 S C 1.871 176.475 174.600 0.008 0.000 1.005 92 S CA 1.000 59.204 58.200 0.007 0.000 0.949 92 S CB -0.421 62.782 63.200 0.006 0.000 0.774 92 S HN 0.614 nan 8.310 nan 0.000 0.510 93 Q N 0.560 120.366 119.800 0.010 0.000 2.096 93 Q HA 0.187 4.527 4.340 0.000 0.000 0.197 93 Q C 2.154 178.165 176.000 0.018 0.000 0.964 93 Q CA 1.393 57.203 55.803 0.011 0.000 0.838 93 Q CB -0.273 28.472 28.738 0.011 0.000 0.906 93 Q HN 0.595 nan 8.270 nan 0.000 0.444 94 I N 0.677 121.258 120.570 0.019 0.000 2.179 94 I HA -0.313 3.857 4.170 0.000 0.000 0.242 94 I C 2.150 178.286 176.117 0.031 0.000 1.088 94 I CA 1.249 62.565 61.300 0.027 0.000 1.357 94 I CB -0.244 37.767 38.000 0.020 0.000 1.051 94 I HN 0.153 nan 8.210 nan 0.000 0.409 95 K N 0.385 120.797 120.400 0.020 0.000 2.020 95 K HA -0.322 3.998 4.320 0.000 0.000 0.212 95 K C 2.143 178.753 176.600 0.018 0.000 1.050 95 K CA 2.204 58.502 56.287 0.018 0.000 0.929 95 K CB -0.276 32.230 32.500 0.010 0.000 0.714 95 K HN 0.187 nan 8.250 nan 0.000 0.443 96 Q N 0.703 120.509 119.800 0.011 0.000 2.045 96 Q HA -0.198 4.142 4.340 0.000 0.000 0.206 96 Q C 2.127 178.127 176.000 0.001 0.000 0.991 96 Q CA 2.419 58.222 55.803 0.001 0.000 0.851 96 Q CB -0.477 28.259 28.738 -0.004 0.000 0.911 96 Q HN 0.198 nan 8.270 nan 0.000 0.418 97 S N -0.501 115.211 115.700 0.021 0.000 2.368 97 S HA -0.141 4.329 4.470 0.000 0.000 0.224 97 S C 1.671 176.341 174.600 0.117 0.000 1.029 97 S CA 1.272 59.497 58.200 0.042 0.000 0.988 97 S CB -0.453 62.807 63.200 0.100 0.000 0.838 97 S HN 0.530 nan 8.310 nan 0.000 0.462 98 N N 1.484 120.253 118.700 0.115 0.000 2.036 98 N HA -0.078 4.663 4.740 0.000 0.000 0.195 98 N C 1.914 177.471 175.510 0.078 0.000 1.037 98 N CA 1.488 54.606 53.050 0.114 0.000 0.855 98 N CB -1.459 37.066 38.487 0.063 0.000 1.033 98 N HN 0.521 nan 8.380 nan 0.000 0.423 99 G N 1.581 110.402 108.800 0.034 0.000 2.599 99 G HA2 -0.329 3.631 3.960 0.000 0.000 0.219 99 G HA3 -0.329 3.631 3.960 0.000 0.000 0.219 99 G C 1.464 176.361 174.900 -0.006 0.000 1.193 99 G CA 1.290 46.397 45.100 0.011 0.000 0.778 99 G HN 0.336 nan 8.290 nan 0.000 0.589 100 N N 0.235 118.903 118.700 -0.053 0.000 2.244 100 N HA -0.040 4.700 4.740 0.000 0.000 0.183 100 N C 1.838 177.265 175.510 -0.139 0.000 1.016 100 N CA 1.215 54.191 53.050 -0.123 0.000 0.866 100 N CB -0.595 37.768 38.487 -0.206 0.000 0.980 100 N HN 0.603 nan 8.380 nan 0.000 0.430 101 H N 0.368 119.437 119.070 -0.002 0.000 2.395 101 H HA 0.180 4.736 4.556 0.000 0.000 0.299 101 H C 1.936 177.264 175.328 -0.001 0.000 1.070 101 H CA 0.893 56.940 56.048 -0.002 0.000 1.356 101 H CB 0.325 30.086 29.762 -0.002 0.000 1.401 101 H HN 0.148 nan 8.280 nan 0.000 0.524 102 R N 0.654 121.220 120.500 0.109 0.000 2.075 102 R HA -0.041 4.299 4.340 0.000 0.000 0.232 102 R C 2.181 178.502 176.300 0.035 0.000 1.126 102 R CA 0.929 57.065 56.100 0.061 0.000 0.963 102 R CB -0.258 30.068 30.300 0.044 0.000 0.858 102 R HN 0.338 nan 8.270 nan 0.000 0.435 103 R N 0.593 121.105 120.500 0.019 0.000 2.070 103 R HA -0.102 4.238 4.340 0.000 0.000 0.233 103 R C 2.640 178.944 176.300 0.007 0.000 1.137 103 R CA 1.755 57.858 56.100 0.005 0.000 0.945 103 R CB -0.431 29.864 30.300 -0.009 0.000 0.845 103 R HN 0.147 nan 8.270 nan 0.000 0.430 104 S N 0.920 116.623 115.700 0.006 0.000 2.353 104 S HA -0.140 4.330 4.470 0.000 0.000 0.222 104 S C 1.924 176.540 174.600 0.027 0.000 1.035 104 S CA 1.412 59.618 58.200 0.011 0.000 1.025 104 S CB -0.271 62.934 63.200 0.008 0.000 0.902 104 S HN 0.271 nan 8.310 nan 0.000 0.440 105 L N 1.321 122.570 121.223 0.044 0.000 2.046 105 L HA 0.091 4.431 4.340 0.000 0.000 0.208 105 L C 1.842 178.726 176.870 0.023 0.000 1.077 105 L CA 1.751 56.613 54.840 0.037 0.000 0.747 105 L CB -1.215 40.871 42.059 0.044 0.000 0.896 105 L HN 0.324 nan 8.230 nan 0.000 0.432 106 L N 0.115 121.350 121.223 0.020 0.000 2.456 106 L HA -0.023 4.317 4.340 0.000 0.000 0.224 106 L C 1.568 178.444 176.870 0.010 0.000 1.148 106 L CA 0.982 55.830 54.840 0.013 0.000 0.825 106 L CB -1.098 40.968 42.059 0.012 0.000 0.937 106 L HN 0.419 nan 8.230 nan 0.000 0.450 107 E N 0.400 120.606 120.200 0.010 0.000 2.392 107 E HA 0.014 4.364 4.350 0.000 0.000 0.307 107 E C 0.536 177.141 176.600 0.008 0.000 1.505 107 E CA -0.147 56.258 56.400 0.007 0.000 1.716 107 E CB -0.034 29.669 29.700 0.004 0.000 1.450 107 E HN 0.081 nan 8.360 nan 0.000 0.484 108 R N 2.304 122.809 120.500 0.008 0.000 3.752 108 R HA 0.092 4.432 4.340 0.000 0.000 0.291 108 R C -0.506 175.797 176.300 0.005 0.000 1.433 108 R CA -0.328 55.776 56.100 0.007 0.000 1.518 108 R CB -0.081 30.224 30.300 0.008 0.000 1.413 108 R HN 0.191 nan 8.270 nan 0.000 0.676 109 L N 1.114 122.339 121.223 0.004 0.000 2.928 109 L HA 0.311 4.651 4.340 0.000 0.000 0.246 109 L C -0.251 176.620 176.870 0.003 0.000 1.239 109 L CA 0.274 55.116 54.840 0.003 0.000 1.035 109 L CB 0.830 42.890 42.059 0.003 0.000 1.360 109 L HN 0.219 nan 8.230 nan 0.000 0.529 110 T N 0.000 114.556 114.554 0.003 0.000 3.816 110 T HA 0.000 4.350 4.350 0.000 0.000 0.228 110 T CA 0.000 62.101 62.100 0.002 0.000 1.349 110 T CB 0.000 68.870 68.868 0.003 0.000 0.612 110 T HN 0.000 nan 8.240 nan 0.000 0.658