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 1wd6_1_B DATA FIRST_RESID 2 DATA SEQUENCE ATLLQLHFAF NGPFGDAXAE QLKPLAESIN QEPGFLWKVW TESEKNHEAG DATA SEQUENCE GIYLFTDEKS ALAYLEKHTA RLKNLGVEEV VAKVFDVNEP LSQINQ 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.608 177.584 0.039 0.000 1.274 2 A CA 0.000 52.054 52.037 0.028 0.000 0.836 2 A CB 0.000 19.009 19.000 0.015 0.000 0.831 3 T N 1.988 116.572 114.554 0.051 0.000 2.867 3 T HA 0.607 4.957 4.350 -0.001 0.000 0.282 3 T C -0.390 174.356 174.700 0.077 0.000 1.000 3 T CA -0.173 61.968 62.100 0.068 0.000 1.042 3 T CB 0.990 69.887 68.868 0.049 0.000 0.973 3 T HN 0.847 nan 8.240 nan 0.000 0.465 4 L N 4.696 125.978 121.223 0.098 0.000 2.305 4 L HA 0.625 4.964 4.340 -0.001 0.000 0.284 4 L C -0.955 175.998 176.870 0.138 0.000 1.013 4 L CA -0.787 54.107 54.840 0.090 0.000 0.819 4 L CB 0.773 42.895 42.059 0.105 0.000 1.227 4 L HN 0.502 nan 8.230 nan 0.000 0.417 5 L N 6.092 127.414 121.223 0.166 0.000 2.275 5 L HA 0.447 4.786 4.340 -0.001 0.000 0.288 5 L C -0.837 176.160 176.870 0.213 0.000 1.046 5 L CA -0.374 54.558 54.840 0.152 0.000 0.805 5 L CB 1.369 43.529 42.059 0.169 0.000 1.193 5 L HN 0.834 nan 8.230 nan 0.000 0.426 6 Q N 6.769 126.672 119.800 0.172 0.000 2.310 6 Q HA 0.685 5.024 4.340 -0.001 0.000 0.270 6 Q C -1.702 174.418 176.000 0.199 0.000 1.025 6 Q CA -0.868 55.060 55.803 0.209 0.000 0.772 6 Q CB 2.194 31.076 28.738 0.239 0.000 1.253 6 Q HN 0.706 nan 8.270 nan 0.000 0.450 7 L N -0.118 121.245 121.223 0.234 0.000 2.465 7 L HA 0.748 5.087 4.340 -0.001 0.000 0.257 7 L C -1.371 175.630 176.870 0.217 0.000 0.988 7 L CA -0.841 54.133 54.840 0.223 0.000 0.827 7 L CB 2.585 44.772 42.059 0.213 0.000 1.397 7 L HN 0.899 nan 8.230 nan 0.000 0.410 8 H N 0.312 119.396 119.070 0.024 0.000 2.990 8 H HA 0.793 5.348 4.556 -0.001 0.000 0.336 8 H C -1.866 173.405 175.328 -0.094 0.000 1.306 8 H CA -0.742 55.170 56.048 -0.226 0.000 1.118 8 H CB 1.986 31.657 29.762 -0.152 0.000 1.856 8 H HN 0.849 nan 8.280 nan 0.000 0.538 9 F N -1.444 118.562 119.950 0.092 0.000 2.741 9 F HA 0.734 5.260 4.527 -0.002 0.000 0.311 9 F C -0.904 175.018 175.800 0.203 0.000 1.149 9 F CA -1.035 56.995 58.000 0.049 0.000 0.930 9 F CB 0.616 39.633 39.000 0.028 0.000 1.312 9 F HN 0.822 nan 8.300 nan 0.000 0.450 10 A N 1.367 124.458 122.820 0.452 0.000 2.498 10 A HA 0.560 4.879 4.320 -0.001 0.000 0.239 10 A C -1.372 176.608 177.584 0.661 0.000 1.068 10 A CA 0.284 52.581 52.037 0.433 0.000 0.766 10 A CB -0.080 19.096 19.000 0.294 0.000 1.003 10 A HN 0.944 nan 8.150 nan 0.000 0.497 11 F N 1.665 121.849 119.950 0.390 0.000 2.622 11 F HA 0.380 4.906 4.527 -0.001 0.000 0.318 11 F C 0.197 176.225 175.800 0.381 0.000 1.135 11 F CA -0.970 57.250 58.000 0.366 0.000 1.015 11 F CB 1.771 41.010 39.000 0.399 0.000 1.275 11 F HN 0.585 nan 8.300 nan 0.000 0.457 12 N N 2.355 120.958 118.700 -0.162 0.000 2.414 12 N HA 0.136 4.875 4.740 -0.001 0.000 0.177 12 N C 1.024 176.246 175.510 -0.480 0.000 1.062 12 N CA 0.686 53.742 53.050 0.010 0.000 0.890 12 N CB 0.101 38.613 38.487 0.041 0.000 1.070 12 N HN 0.764 nan 8.380 nan 0.000 0.454 13 G N 2.482 110.541 108.800 -1.235 0.000 3.255 13 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.249 13 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.249 13 G C -2.357 172.036 174.900 -0.844 0.000 1.269 13 G CA -0.410 43.996 45.100 -1.157 0.000 0.904 13 G HN 0.075 nan 8.290 nan 0.000 0.627 14 P HA 0.213 nan 4.420 nan 0.000 0.267 14 P C -0.517 176.573 177.300 -0.350 0.000 1.200 14 P CA 0.378 63.332 63.100 -0.244 0.000 0.772 14 P CB 0.321 31.983 31.700 -0.064 0.000 0.855 15 F N 0.155 120.168 119.950 0.105 0.000 2.712 15 F HA 0.622 5.148 4.527 -0.002 0.000 0.367 15 F C 1.742 177.579 175.800 0.062 0.000 1.132 15 F CA 0.250 58.315 58.000 0.108 0.000 1.066 15 F CB 0.351 39.393 39.000 0.069 0.000 1.416 15 F HN 0.577 nan 8.300 nan 0.000 0.515 16 G N 0.964 109.930 108.800 0.275 0.000 2.651 16 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.315 16 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.315 16 G C 0.605 175.548 174.900 0.072 0.000 1.258 16 G CA 0.874 46.056 45.100 0.137 0.000 1.002 16 G HN 0.607 nan 8.290 nan 0.000 0.551 17 D N 1.539 121.968 120.400 0.047 0.000 2.234 17 D HA 0.346 4.985 4.640 -0.001 0.000 0.205 17 D C 1.967 178.272 176.300 0.009 0.000 0.962 17 D CA 1.272 55.281 54.000 0.014 0.000 0.855 17 D CB -0.628 40.178 40.800 0.010 0.000 0.951 17 D HN 0.840 nan 8.370 nan 0.000 0.500 21 E N 0.434 120.593 120.200 -0.069 0.000 2.021 21 E HA -0.199 4.150 4.350 -0.001 0.000 0.189 21 E C 2.007 178.584 176.600 -0.038 0.000 0.980 21 E CA 1.207 57.579 56.400 -0.047 0.000 0.803 21 E CB -0.161 29.524 29.700 -0.024 0.000 0.766 21 E HN 0.635 nan 8.360 nan 0.000 0.449 22 Q N 0.447 120.233 119.800 -0.022 0.000 2.061 22 Q HA -0.142 4.197 4.340 -0.001 0.000 0.204 22 Q C 1.811 177.812 176.000 0.001 0.000 0.984 22 Q CA 1.439 57.243 55.803 0.001 0.000 0.846 22 Q CB -0.037 28.715 28.738 0.025 0.000 0.902 22 Q HN 0.350 nan 8.270 nan 0.000 0.421 23 L N 0.938 122.142 121.223 -0.032 0.000 2.688 23 L HA 0.134 4.473 4.340 -0.001 0.000 0.234 23 L C 1.937 178.735 176.870 -0.119 0.000 1.192 23 L CA -0.094 54.720 54.840 -0.044 0.000 0.984 23 L CB -0.134 41.884 42.059 -0.068 0.000 1.232 23 L HN 0.201 nan 8.230 nan 0.000 0.465 24 K N 1.548 121.889 120.400 -0.099 0.000 2.025 24 K HA -0.100 4.219 4.320 -0.001 0.000 0.207 24 K C -0.551 176.028 176.600 -0.035 0.000 1.049 24 K CA 1.126 57.352 56.287 -0.101 0.000 0.933 24 K CB -0.431 32.024 32.500 -0.074 0.000 0.714 24 K HN 0.160 nan 8.250 nan 0.000 0.438 25 P HA -0.173 nan 4.420 nan 0.000 0.216 25 P C 1.404 178.742 177.300 0.063 0.000 1.150 25 P CA 0.961 64.078 63.100 0.028 0.000 0.837 25 P CB 0.044 31.762 31.700 0.030 0.000 0.786 26 L N -0.804 120.475 121.223 0.094 0.000 1.994 26 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 26 L C 2.231 179.236 176.870 0.225 0.000 1.071 26 L CA 1.956 56.906 54.840 0.184 0.000 0.745 26 L CB -0.933 41.288 42.059 0.271 0.000 0.892 26 L HN -0.037 nan 8.230 nan 0.000 0.431 27 A N 0.017 122.955 122.820 0.198 0.000 1.873 27 A HA -0.283 4.036 4.320 -0.001 0.000 0.218 27 A C 1.963 179.622 177.584 0.126 0.000 1.193 27 A CA 2.070 54.257 52.037 0.250 0.000 0.629 27 A CB -0.697 18.310 19.000 0.012 0.000 0.826 27 A HN 0.625 nan 8.150 nan 0.000 0.447 28 E N 0.272 120.512 120.200 0.066 0.000 2.118 28 E HA -0.188 4.161 4.350 -0.001 0.000 0.195 28 E C 2.267 178.888 176.600 0.036 0.000 0.992 28 E CA 1.510 57.937 56.400 0.045 0.000 0.804 28 E CB -0.329 29.391 29.700 0.032 0.000 0.741 28 E HN 0.808 nan 8.360 nan 0.000 0.458 29 S N 0.927 116.658 115.700 0.051 0.000 2.423 29 S HA -0.096 4.373 4.470 -0.001 0.000 0.231 29 S C 2.009 176.613 174.600 0.007 0.000 1.014 29 S CA 0.557 58.785 58.200 0.047 0.000 0.965 29 S CB -0.408 62.840 63.200 0.079 0.000 0.785 29 S HN 0.202 nan 8.310 nan 0.000 0.495 30 I N 2.202 122.739 120.570 -0.055 0.000 2.439 30 I HA -0.101 4.068 4.170 -0.001 0.000 0.251 30 I C 1.858 177.673 176.117 -0.503 0.000 1.139 30 I CA 0.748 61.857 61.300 -0.318 0.000 1.438 30 I CB -0.523 37.193 38.000 -0.474 0.000 1.085 30 I HN 0.304 nan 8.210 nan 0.000 0.427 31 N N 0.747 119.316 118.700 -0.219 0.000 2.520 31 N HA -0.186 4.553 4.740 -0.001 0.000 0.185 31 N C 1.558 177.098 175.510 0.050 0.000 1.068 31 N CA 0.905 53.952 53.050 -0.005 0.000 0.911 31 N CB -0.078 38.462 38.487 0.088 0.000 0.961 31 N HN 0.367 nan 8.380 nan 0.000 0.446 32 Q N 0.525 120.330 119.800 0.008 0.000 2.282 32 Q HA 0.125 4.465 4.340 -0.001 0.000 0.206 32 Q C -0.596 175.444 176.000 0.066 0.000 0.878 32 Q CA 0.127 55.959 55.803 0.048 0.000 0.944 32 Q CB 0.368 29.132 28.738 0.042 0.000 1.100 32 Q HN 0.127 nan 8.270 nan 0.000 0.509 33 E N 1.191 121.423 120.200 0.054 0.000 2.289 33 E HA 0.213 4.563 4.350 -0.001 0.000 0.278 33 E C -2.318 174.403 176.600 0.200 0.000 1.032 33 E CA -2.212 54.267 56.400 0.131 0.000 0.854 33 E CB 0.593 30.368 29.700 0.125 0.000 1.046 33 E HN 0.069 nan 8.360 nan 0.000 0.409 34 P HA 0.041 nan 4.420 nan 0.000 0.264 34 P C 0.766 178.218 177.300 0.253 0.000 1.193 34 P CA 0.679 63.884 63.100 0.175 0.000 0.763 34 P CB 0.516 32.291 31.700 0.124 0.000 0.810 35 G N 2.426 111.346 108.800 0.200 0.000 2.212 35 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.266 35 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.266 35 G C 0.113 175.108 174.900 0.160 0.000 0.978 35 G CA -0.327 44.900 45.100 0.212 0.000 0.632 35 G HN 0.547 nan 8.290 nan 0.000 0.537 36 F N 1.575 121.487 119.950 -0.064 0.000 2.538 36 F HA 0.569 5.095 4.527 -0.002 0.000 0.371 36 F C 1.296 176.900 175.800 -0.328 0.000 1.087 36 F CA 0.013 57.723 58.000 -0.485 0.000 1.250 36 F CB 0.392 39.176 39.000 -0.360 0.000 1.110 36 F HN -0.016 nan 8.300 nan 0.000 0.570 37 L N 5.349 125.786 121.223 -1.311 0.000 2.541 37 L HA 0.227 4.566 4.340 -0.001 0.000 0.187 37 L C -0.356 175.941 176.870 -0.956 0.000 1.098 37 L CA -0.051 54.286 54.840 -0.838 0.000 0.846 37 L CB 0.093 41.821 42.059 -0.552 0.000 1.151 37 L HN 0.705 nan 8.230 nan 0.000 0.492 38 W N -0.442 120.099 121.300 -1.264 0.000 3.275 38 W HA 0.529 5.189 4.660 -0.001 0.000 0.306 38 W C -1.695 174.515 176.519 -0.515 0.000 1.259 38 W CA -0.857 56.015 57.345 -0.788 0.000 1.194 38 W CB 1.503 30.756 29.460 -0.344 0.000 1.375 38 W HN -0.222 nan 8.180 nan 0.000 0.564 39 K N 1.517 122.067 120.400 0.250 0.000 2.422 39 K HA 0.606 4.925 4.320 -0.001 0.000 0.251 39 K C -2.029 174.685 176.600 0.189 0.000 0.933 39 K CA -0.655 55.642 56.287 0.016 0.000 0.798 39 K CB 2.889 35.209 32.500 -0.299 0.000 1.238 39 K HN 0.392 nan 8.250 nan 0.000 0.428 40 V N 3.965 123.932 119.914 0.088 0.000 2.357 40 V HA 0.327 4.446 4.120 -0.001 0.000 0.284 40 V C -0.998 175.098 176.094 0.005 0.000 1.018 40 V CA -0.766 61.625 62.300 0.151 0.000 0.841 40 V CB 0.789 32.724 31.823 0.187 0.000 0.991 40 V HN 0.705 nan 8.190 nan 0.000 0.437 41 W N 3.025 124.314 121.300 -0.018 0.000 2.304 41 W HA 0.446 5.105 4.660 -0.001 0.000 0.313 41 W C 0.787 177.303 176.519 -0.004 0.000 1.323 41 W CA 0.090 57.419 57.345 -0.026 0.000 1.223 41 W CB 0.731 30.186 29.460 -0.008 0.000 1.237 41 W HN 0.383 nan 8.180 nan 0.000 0.535 42 T N 4.207 118.840 114.554 0.131 0.000 2.824 42 T HA 0.463 4.812 4.350 -0.001 0.000 0.280 42 T C -0.532 174.232 174.700 0.107 0.000 0.995 42 T CA -0.634 61.514 62.100 0.080 0.000 1.009 42 T CB 0.888 69.755 68.868 -0.002 0.000 0.955 42 T HN 0.512 nan 8.240 nan 0.000 0.452 43 E N 0.794 121.064 120.200 0.116 0.000 2.392 43 E HA 0.644 4.993 4.350 -0.001 0.000 0.279 43 E C -1.488 175.172 176.600 0.100 0.000 0.964 43 E CA -1.052 55.457 56.400 0.182 0.000 0.777 43 E CB 1.720 31.607 29.700 0.311 0.000 1.249 43 E HN 0.373 nan 8.360 nan 0.000 0.449 44 S N 1.055 116.805 115.700 0.083 0.000 2.609 44 S HA 0.113 4.582 4.470 -0.001 0.000 0.250 44 S C 0.089 174.433 174.600 -0.427 0.000 1.112 44 S CA -0.544 57.591 58.200 -0.107 0.000 1.102 44 S CB 1.170 64.346 63.200 -0.041 0.000 1.124 44 S HN 0.619 nan 8.310 nan 0.000 0.460 45 E N 3.442 123.170 120.200 -0.786 0.000 2.031 45 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 45 E C 1.830 178.012 176.600 -0.697 0.000 0.994 45 E CA 1.569 57.201 56.400 -1.280 0.000 0.800 45 E CB -0.008 29.188 29.700 -0.840 0.000 0.752 45 E HN 0.866 nan 8.360 nan 0.000 0.447 46 K N 0.172 120.365 120.400 -0.346 0.000 2.209 46 K HA -0.085 4.235 4.320 -0.001 0.000 0.204 46 K C 1.239 177.828 176.600 -0.019 0.000 1.048 46 K CA 1.464 57.664 56.287 -0.146 0.000 0.940 46 K CB 0.014 32.465 32.500 -0.082 0.000 0.729 46 K HN -0.048 nan 8.250 nan 0.000 0.451 47 N N 0.285 118.967 118.700 -0.030 0.000 2.187 47 N HA 0.013 4.752 4.740 -0.001 0.000 0.212 47 N C -0.893 174.762 175.510 0.242 0.000 1.152 47 N CA 0.018 53.135 53.050 0.111 0.000 0.872 47 N CB 0.266 38.792 38.487 0.064 0.000 1.025 47 N HN 0.254 nan 8.380 nan 0.000 0.514 48 H N 0.750 119.863 119.070 0.072 0.000 2.592 48 H HA -0.157 4.398 4.556 -0.002 0.000 0.323 48 H C -0.580 174.953 175.328 0.342 0.000 1.117 48 H CA 0.908 57.116 56.048 0.267 0.000 1.120 48 H CB -1.505 28.390 29.762 0.221 0.000 1.561 48 H HN 0.372 nan 8.280 nan 0.000 0.409 49 E N -0.582 119.847 120.200 0.381 0.000 2.408 49 E HA 0.871 5.220 4.350 -0.001 0.000 0.275 49 E C -0.606 176.151 176.600 0.261 0.000 0.935 49 E CA -0.712 55.870 56.400 0.304 0.000 0.775 49 E CB 2.749 32.558 29.700 0.182 0.000 1.277 49 E HN 0.303 nan 8.360 nan 0.000 0.455 50 A N 0.354 123.141 122.820 -0.055 0.000 2.610 50 A HA 0.914 5.233 4.320 -0.001 0.000 0.291 50 A C -0.597 176.556 177.584 -0.718 0.000 1.086 50 A CA 0.078 51.981 52.037 -0.224 0.000 0.677 50 A CB 1.926 20.792 19.000 -0.224 0.000 1.278 50 A HN 0.746 nan 8.150 nan 0.000 0.414 51 G N -1.138 107.417 108.800 -0.409 0.000 2.512 51 G HA2 0.841 4.800 3.960 -0.001 0.000 0.186 51 G HA3 0.841 4.800 3.960 -0.001 0.000 0.186 51 G C -0.133 174.676 174.900 -0.153 0.000 1.189 51 G CA 0.404 45.299 45.100 -0.342 0.000 0.994 51 G HN 2.439 nan 8.290 nan 0.000 0.506 52 G N -1.134 107.622 108.800 -0.073 0.000 2.411 52 G HA2 0.530 4.489 3.960 -0.001 0.000 0.295 52 G HA3 0.530 4.489 3.960 -0.001 0.000 0.295 52 G C -1.901 172.956 174.900 -0.072 0.000 1.542 52 G CA -0.562 44.407 45.100 -0.219 0.000 0.814 52 G HN 0.759 nan 8.290 nan 0.000 0.557 53 I N 1.548 122.024 120.570 -0.156 0.000 2.359 53 I HA 0.393 4.562 4.170 -0.001 0.000 0.284 53 I C -0.809 175.186 176.117 -0.204 0.000 1.018 53 I CA -1.226 60.060 61.300 -0.023 0.000 1.173 53 I CB 0.445 38.493 38.000 0.079 0.000 1.326 53 I HN 0.375 nan 8.210 nan 0.000 0.462 54 Y N 5.922 126.118 120.300 -0.173 0.000 2.419 54 Y HA 0.610 5.160 4.550 -0.001 0.000 0.328 54 Y C -0.042 175.518 175.900 -0.566 0.000 1.162 54 Y CA -0.970 56.929 58.100 -0.335 0.000 1.174 54 Y CB 1.818 40.245 38.460 -0.055 0.000 1.228 54 Y HN 0.399 nan 8.280 nan 0.000 0.473 55 L N 2.892 123.585 121.223 -0.884 0.000 2.404 55 L HA 0.565 4.904 4.340 -0.001 0.000 0.272 55 L C -1.767 174.610 176.870 -0.821 0.000 0.980 55 L CA -0.189 54.123 54.840 -0.881 0.000 0.836 55 L CB 0.431 41.563 42.059 -1.544 0.000 1.238 55 L HN 0.437 nan 8.230 nan 0.000 0.408 56 F N 0.786 120.559 119.950 -0.296 0.000 2.523 56 F HA 0.432 4.959 4.527 -0.001 0.000 0.329 56 F C 1.648 177.366 175.800 -0.136 0.000 1.061 56 F CA -0.121 57.767 58.000 -0.187 0.000 0.967 56 F CB 1.860 40.801 39.000 -0.098 0.000 1.218 56 F HN 0.582 nan 8.300 nan 0.000 0.480 57 T N -2.683 111.930 114.554 0.098 0.000 2.904 57 T HA 0.026 4.375 4.350 -0.001 0.000 0.267 57 T C -0.184 174.554 174.700 0.062 0.000 1.059 57 T CA 1.245 63.374 62.100 0.048 0.000 1.137 57 T CB -0.735 68.159 68.868 0.042 0.000 0.879 57 T HN 0.633 nan 8.240 nan 0.000 0.467 58 D N -1.291 119.162 120.400 0.088 0.000 2.583 58 D HA 0.339 4.978 4.640 -0.001 0.000 0.248 58 D C 0.567 176.874 176.300 0.012 0.000 1.209 58 D CA -0.940 53.086 54.000 0.043 0.000 0.848 58 D CB 1.105 41.921 40.800 0.028 0.000 1.431 58 D HN -0.025 nan 8.370 nan 0.000 0.436 59 E N 0.023 120.214 120.200 -0.015 0.000 2.110 59 E HA -0.241 4.108 4.350 -0.001 0.000 0.193 59 E C 1.486 178.025 176.600 -0.103 0.000 0.988 59 E CA 0.997 57.362 56.400 -0.058 0.000 0.804 59 E CB 0.162 29.836 29.700 -0.043 0.000 0.745 59 E HN 0.443 nan 8.360 nan 0.000 0.458 60 K N -0.055 120.302 120.400 -0.072 0.000 2.057 60 K HA -0.108 4.211 4.320 -0.001 0.000 0.207 60 K C 2.269 178.797 176.600 -0.121 0.000 1.049 60 K CA 1.443 57.682 56.287 -0.080 0.000 0.931 60 K CB -0.011 32.464 32.500 -0.042 0.000 0.714 60 K HN -0.011 nan 8.250 nan 0.000 0.440 61 S N 0.304 115.938 115.700 -0.109 0.000 2.382 61 S HA -0.143 4.326 4.470 -0.001 0.000 0.228 61 S C 1.895 176.170 174.600 -0.541 0.000 1.027 61 S CA 1.202 59.318 58.200 -0.140 0.000 0.991 61 S CB -0.146 63.101 63.200 0.079 0.000 0.823 61 S HN 0.489 nan 8.310 nan 0.000 0.469 62 A N 1.471 123.852 122.820 -0.733 0.000 1.872 62 A HA 0.057 4.376 4.320 -0.001 0.000 0.214 62 A C 2.093 179.351 177.584 -0.544 0.000 1.187 62 A CA 0.997 52.374 52.037 -1.099 0.000 0.614 62 A CB -0.730 17.904 19.000 -0.609 0.000 0.826 62 A HN 0.438 nan 8.150 nan 0.000 0.442 63 L N -0.562 120.470 121.223 -0.318 0.000 2.012 63 L HA -0.232 4.107 4.340 -0.001 0.000 0.210 63 L C 3.125 179.880 176.870 -0.192 0.000 1.073 63 L CA 1.196 55.910 54.840 -0.210 0.000 0.748 63 L CB -0.758 41.212 42.059 -0.148 0.000 0.891 63 L HN 0.446 nan 8.230 nan 0.000 0.431 64 A N -0.423 122.289 122.820 -0.180 0.000 1.865 64 A HA -0.312 4.007 4.320 -0.001 0.000 0.217 64 A C 2.228 179.728 177.584 -0.141 0.000 1.191 64 A CA 1.973 53.931 52.037 -0.130 0.000 0.623 64 A CB -1.049 17.898 19.000 -0.087 0.000 0.826 64 A HN 0.480 nan 8.150 nan 0.000 0.444 65 Y N -0.070 120.050 120.300 -0.299 0.000 2.145 65 Y HA -0.180 4.369 4.550 -0.002 0.000 0.286 65 Y C 2.078 177.845 175.900 -0.222 0.000 1.145 65 Y CA 1.869 59.814 58.100 -0.258 0.000 1.148 65 Y CB -0.415 37.831 38.460 -0.357 0.000 0.981 65 Y HN 0.253 nan 8.280 nan 0.000 0.507 66 L N 1.046 122.128 121.223 -0.235 0.000 2.013 66 L HA -0.244 4.095 4.340 -0.001 0.000 0.212 66 L C 2.336 179.078 176.870 -0.212 0.000 1.073 66 L CA 2.546 57.261 54.840 -0.208 0.000 0.753 66 L CB -1.220 40.749 42.059 -0.150 0.000 0.890 66 L HN 0.488 nan 8.230 nan 0.000 0.432 67 E N -0.807 119.279 120.200 -0.190 0.000 2.031 67 E HA -0.274 4.075 4.350 -0.001 0.000 0.193 67 E C 2.249 178.740 176.600 -0.182 0.000 0.994 67 E CA 1.266 57.571 56.400 -0.158 0.000 0.800 67 E CB -0.198 29.425 29.700 -0.127 0.000 0.752 67 E HN 0.363 nan 8.360 nan 0.000 0.447 68 K N 0.279 120.547 120.400 -0.220 0.000 2.009 68 K HA -0.237 4.082 4.320 -0.001 0.000 0.210 68 K C 2.138 178.586 176.600 -0.252 0.000 1.049 68 K CA 2.024 58.181 56.287 -0.217 0.000 0.929 68 K CB -0.609 31.760 32.500 -0.217 0.000 0.714 68 K HN 0.243 nan 8.250 nan 0.000 0.440 69 H N 0.477 119.221 119.070 -0.543 0.000 2.489 69 H HA -0.028 4.527 4.556 -0.002 0.000 0.293 69 H C 1.510 176.663 175.328 -0.291 0.000 1.066 69 H CA 2.135 57.883 56.048 -0.500 0.000 1.305 69 H CB -0.023 29.264 29.762 -0.793 0.000 1.386 69 H HN 0.261 nan 8.280 nan 0.000 0.551 70 T N -0.534 113.859 114.554 -0.269 0.000 2.770 70 T HA -0.036 4.314 4.350 -0.001 0.000 0.263 70 T C 2.293 176.847 174.700 -0.243 0.000 1.039 70 T CA 1.095 63.044 62.100 -0.252 0.000 1.142 70 T CB -0.579 68.192 68.868 -0.160 0.000 0.868 70 T HN 0.501 nan 8.240 nan 0.000 0.435 71 A N 1.977 124.679 122.820 -0.196 0.000 1.883 71 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 71 A C 2.287 179.767 177.584 -0.172 0.000 1.186 71 A CA 2.037 53.980 52.037 -0.156 0.000 0.624 71 A CB -0.638 18.287 19.000 -0.124 0.000 0.822 71 A HN 0.450 nan 8.150 nan 0.000 0.444 72 R N -0.258 120.118 120.500 -0.206 0.000 2.083 72 R HA -0.055 4.284 4.340 -0.001 0.000 0.237 72 R C 1.860 178.009 176.300 -0.251 0.000 1.137 72 R CA 1.617 57.601 56.100 -0.194 0.000 0.951 72 R CB -0.494 29.703 30.300 -0.172 0.000 0.851 72 R HN 0.485 nan 8.270 nan 0.000 0.434 73 L N 0.761 121.737 121.223 -0.410 0.000 2.349 73 L HA -0.160 4.179 4.340 -0.001 0.000 0.220 73 L C 2.163 178.864 176.870 -0.283 0.000 1.130 73 L CA 1.276 55.846 54.840 -0.450 0.000 0.791 73 L CB -0.247 41.411 42.059 -0.668 0.000 0.918 73 L HN 0.264 nan 8.230 nan 0.000 0.444 74 K N -0.312 119.964 120.400 -0.208 0.000 2.217 74 K HA -0.081 4.238 4.320 -0.001 0.000 0.202 74 K C 1.586 178.129 176.600 -0.095 0.000 1.051 74 K CA 0.714 56.920 56.287 -0.136 0.000 0.952 74 K CB -0.045 32.388 32.500 -0.111 0.000 0.736 74 K HN 0.334 nan 8.250 nan 0.000 0.453 75 N N 0.708 119.353 118.700 -0.092 0.000 2.396 75 N HA -0.071 4.668 4.740 -0.001 0.000 0.180 75 N C 1.164 176.654 175.510 -0.033 0.000 1.028 75 N CA 0.831 53.849 53.050 -0.054 0.000 0.893 75 N CB 0.120 38.580 38.487 -0.045 0.000 0.967 75 N HN 0.078 nan 8.380 nan 0.000 0.440 76 L N -0.467 120.733 121.223 -0.038 0.000 2.592 76 L HA 0.261 4.600 4.340 -0.001 0.000 0.227 76 L C 1.252 178.132 176.870 0.016 0.000 1.127 76 L CA 0.253 55.109 54.840 0.027 0.000 0.884 76 L CB -0.132 41.990 42.059 0.105 0.000 1.065 76 L HN 0.175 nan 8.230 nan 0.000 0.457 77 G N -0.584 108.199 108.800 -0.028 0.000 2.136 77 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.242 77 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.242 77 G C 0.158 175.044 174.900 -0.024 0.000 0.989 77 G CA 0.048 45.133 45.100 -0.025 0.000 0.682 77 G HN 0.083 nan 8.290 nan 0.000 0.522 78 V N 0.482 120.351 119.914 -0.075 0.000 2.408 78 V HA 0.403 4.522 4.120 -0.001 0.000 0.267 78 V C 1.316 177.349 176.094 -0.102 0.000 1.047 78 V CA 0.330 62.564 62.300 -0.109 0.000 0.937 78 V CB 1.484 33.084 31.823 -0.372 0.000 0.999 78 V HN 0.312 nan 8.190 nan 0.000 0.472 79 E N 2.906 123.082 120.200 -0.040 0.000 2.276 79 E HA 0.097 4.446 4.350 -0.001 0.000 0.193 79 E C 0.296 176.876 176.600 -0.033 0.000 0.983 79 E CA 0.667 57.044 56.400 -0.037 0.000 0.861 79 E CB 0.393 30.084 29.700 -0.014 0.000 0.817 79 E HN 0.820 nan 8.360 nan 0.000 0.485 80 E N -0.347 119.848 120.200 -0.009 0.000 2.246 80 E HA 0.395 4.744 4.350 -0.001 0.000 0.266 80 E C -1.387 175.225 176.600 0.019 0.000 0.880 80 E CA -0.529 55.870 56.400 -0.002 0.000 0.762 80 E CB 2.854 32.563 29.700 0.016 0.000 1.180 80 E HN -0.218 nan 8.360 nan 0.000 0.416 81 V N 3.713 123.624 119.914 -0.005 0.000 2.334 81 V HA 0.164 4.283 4.120 -0.001 0.000 0.281 81 V C -0.228 175.858 176.094 -0.013 0.000 1.016 81 V CA -0.756 61.565 62.300 0.036 0.000 0.832 81 V CB 1.537 33.367 31.823 0.011 0.000 0.999 81 V HN 0.480 nan 8.190 nan 0.000 0.439 82 V N 5.536 125.393 119.914 -0.095 0.000 2.405 82 V HA 0.694 4.813 4.120 -0.001 0.000 0.264 82 V C 0.565 176.609 176.094 -0.083 0.000 1.048 82 V CA 0.134 62.333 62.300 -0.168 0.000 0.966 82 V CB 0.749 32.307 31.823 -0.441 0.000 1.015 82 V HN 0.965 nan 8.190 nan 0.000 0.477 83 A N 5.472 128.280 122.820 -0.020 0.000 2.515 83 A HA 1.002 5.321 4.320 -0.001 0.000 0.296 83 A C -0.846 176.711 177.584 -0.046 0.000 1.094 83 A CA -0.909 51.132 52.037 0.008 0.000 0.718 83 A CB 2.279 21.281 19.000 0.003 0.000 1.307 83 A HN 0.557 nan 8.150 nan 0.000 0.408 84 K N -0.089 120.256 120.400 -0.091 0.000 2.525 84 K HA 0.617 4.937 4.320 -0.001 0.000 0.254 84 K C -1.893 174.434 176.600 -0.455 0.000 0.934 84 K CA -0.297 55.792 56.287 -0.329 0.000 0.802 84 K CB 2.169 34.477 32.500 -0.320 0.000 1.295 84 K HN 0.498 nan 8.250 nan 0.000 0.433 85 V N 5.363 124.922 119.914 -0.592 0.000 2.378 85 V HA 0.587 4.706 4.120 -0.001 0.000 0.288 85 V C -0.822 174.976 176.094 -0.493 0.000 1.016 85 V CA -0.576 61.487 62.300 -0.395 0.000 0.840 85 V CB 0.478 32.169 31.823 -0.220 0.000 0.994 85 V HN 0.598 nan 8.190 nan 0.000 0.431 86 F N 1.402 121.362 119.950 0.018 0.000 2.618 86 F HA 0.572 5.098 4.527 -0.001 0.000 0.332 86 F C 0.395 176.203 175.800 0.013 0.000 1.061 86 F CA -1.022 56.988 58.000 0.016 0.000 0.974 86 F CB 1.493 40.507 39.000 0.023 0.000 1.310 86 F HN 0.323 nan 8.300 nan 0.000 0.491 87 D N 0.761 121.311 120.400 0.250 0.000 2.181 87 D HA 0.415 5.055 4.640 -0.001 0.000 0.248 87 D C -0.901 175.465 176.300 0.110 0.000 1.020 87 D CA -0.124 53.954 54.000 0.131 0.000 0.891 87 D CB 2.544 43.399 40.800 0.092 0.000 1.187 87 D HN 0.040 nan 8.370 nan 0.000 0.443 88 V N 2.785 122.745 119.914 0.076 0.000 2.439 88 V HA 0.104 4.223 4.120 -0.001 0.000 0.282 88 V C 0.687 176.805 176.094 0.041 0.000 1.039 88 V CA -0.835 61.500 62.300 0.058 0.000 0.913 88 V CB 1.359 33.218 31.823 0.060 0.000 0.983 88 V HN 0.430 nan 8.190 nan 0.000 0.460 89 N N 3.460 122.176 118.700 0.027 0.000 2.448 89 N HA 0.066 4.805 4.740 -0.001 0.000 0.250 89 N C 0.895 176.418 175.510 0.022 0.000 1.136 89 N CA -0.025 53.037 53.050 0.019 0.000 0.953 89 N CB 1.151 39.642 38.487 0.006 0.000 1.251 89 N HN 0.692 nan 8.380 nan 0.000 0.502 90 E N 3.775 123.990 120.200 0.026 0.000 2.038 90 E HA -0.107 4.242 4.350 -0.001 0.000 0.195 90 E C -0.988 175.623 176.600 0.019 0.000 1.000 90 E CA 1.678 58.094 56.400 0.027 0.000 0.803 90 E CB -0.563 29.152 29.700 0.026 0.000 0.750 90 E HN 0.558 nan 8.360 nan 0.000 0.448 91 P HA -0.193 nan 4.420 nan 0.000 0.216 91 P C 1.117 178.420 177.300 0.006 0.000 1.157 91 P CA 1.333 64.438 63.100 0.008 0.000 0.880 91 P CB -0.009 31.695 31.700 0.007 0.000 0.791 92 L N -1.425 119.801 121.223 0.005 0.000 2.072 92 L HA -0.105 4.234 4.340 -0.001 0.000 0.205 92 L C 2.386 179.259 176.870 0.004 0.000 1.079 92 L CA 1.392 56.233 54.840 0.002 0.000 0.752 92 L CB -1.061 40.997 42.059 -0.002 0.000 0.906 92 L HN -0.043 nan 8.230 nan 0.000 0.436 93 S N -0.639 115.068 115.700 0.012 0.000 2.399 93 S HA -0.175 4.295 4.470 -0.001 0.000 0.231 93 S C 1.968 176.576 174.600 0.012 0.000 1.022 93 S CA 0.935 59.146 58.200 0.019 0.000 0.983 93 S CB -0.164 63.059 63.200 0.040 0.000 0.803 93 S HN 0.403 nan 8.310 nan 0.000 0.480 94 Q N 1.018 120.824 119.800 0.010 0.000 2.030 94 Q HA -0.040 4.300 4.340 -0.001 0.000 0.204 94 Q C 2.255 178.253 176.000 -0.005 0.000 0.986 94 Q CA 1.183 56.988 55.803 0.003 0.000 0.843 94 Q CB -0.655 28.085 28.738 0.004 0.000 0.904 94 Q HN 0.551 nan 8.270 nan 0.000 0.420 95 I N 0.910 121.477 120.570 -0.004 0.000 2.194 95 I HA -0.286 3.883 4.170 -0.001 0.000 0.246 95 I C 0.525 176.635 176.117 -0.011 0.000 1.093 95 I CA 1.103 62.399 61.300 -0.008 0.000 1.355 95 I CB -0.402 37.594 38.000 -0.007 0.000 1.046 95 I HN 0.175 nan 8.210 nan 0.000 0.413 96 N N 1.913 120.607 118.700 -0.010 0.000 3.091 96 N HA 0.059 4.798 4.740 -0.001 0.000 0.301 96 N C -0.240 175.256 175.510 -0.023 0.000 1.325 96 N CA -0.076 52.965 53.050 -0.015 0.000 1.143 96 N CB 0.197 38.677 38.487 -0.011 0.000 1.450 96 N HN 0.202 nan 8.380 nan 0.000 0.542 97 Q N 0.000 119.783 119.800 -0.028 0.000 2.315 97 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 97 Q CA 0.000 55.778 55.803 -0.042 0.000 1.022 97 Q CB 0.000 28.705 28.738 -0.055 0.000 1.108 97 Q HN 0.000 nan 8.270 nan 0.000 0.481