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 1dch_1_H DATA FIRST_RESID 6 DATA SEQUENCE HRLSAEERDQ LLPNLRAVGW NELEGRDAIF KQFHFKDFNR AFGFMTRVAL DATA SEQUENCE QAEKLDHHPE WFNVYNKVHI TLSTHECAGL SERDINLASF IEQVAVSMT 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.330 175.328 0.003 0.000 0.993 6 H CA 0.000 56.050 56.048 0.003 0.000 1.023 6 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 7 R N -0.812 119.688 120.500 -0.001 0.000 5.701 7 R HA 0.085 4.425 4.340 0.000 0.000 0.191 7 R C -2.048 174.248 176.300 -0.007 0.000 0.806 7 R CA 0.410 56.509 56.100 -0.001 0.000 1.162 7 R CB -1.201 29.102 30.300 0.005 0.000 1.365 7 R HN 0.731 nan 8.270 nan 0.000 0.602 8 L N 2.687 123.906 121.223 -0.007 0.000 2.322 8 L HA 0.527 4.867 4.340 0.000 0.000 0.279 8 L C 0.403 177.269 176.870 -0.007 0.000 1.036 8 L CA 0.581 55.414 54.840 -0.012 0.000 0.807 8 L CB 1.546 43.596 42.059 -0.015 0.000 1.226 8 L HN 0.816 nan 8.230 nan 0.000 0.433 9 S N 1.967 117.662 115.700 -0.008 0.000 2.592 9 S HA 0.203 4.673 4.470 0.000 0.000 0.256 9 S C 1.229 175.827 174.600 -0.003 0.000 1.369 9 S CA 0.111 58.308 58.200 -0.005 0.000 0.984 9 S CB 0.295 63.492 63.200 -0.006 0.000 0.919 9 S HN 0.738 nan 8.310 nan 0.000 0.576 10 A N 0.126 122.946 122.820 -0.001 0.000 1.970 10 A HA 0.040 4.360 4.320 0.000 0.000 0.216 10 A C 2.078 179.661 177.584 -0.001 0.000 1.170 10 A CA 1.172 53.210 52.037 0.001 0.000 0.645 10 A CB -0.896 18.105 19.000 0.003 0.000 0.816 10 A HN 0.914 nan 8.150 nan 0.000 0.447 11 E N -0.287 119.911 120.200 -0.003 0.000 2.106 11 E HA -0.160 4.190 4.350 0.000 0.000 0.192 11 E C 1.918 178.514 176.600 -0.007 0.000 0.984 11 E CA 1.180 57.578 56.400 -0.004 0.000 0.806 11 E CB -0.073 29.624 29.700 -0.004 0.000 0.750 11 E HN 0.729 nan 8.360 nan 0.000 0.458 12 E N 0.310 120.505 120.200 -0.009 0.000 2.077 12 E HA -0.164 4.186 4.350 0.000 0.000 0.193 12 E C 2.083 178.673 176.600 -0.015 0.000 0.989 12 E CA 0.824 57.215 56.400 -0.015 0.000 0.800 12 E CB 0.149 29.838 29.700 -0.018 0.000 0.746 12 E HN 0.134 nan 8.360 nan 0.000 0.452 13 R N 1.001 121.494 120.500 -0.011 0.000 2.080 13 R HA -0.160 4.181 4.340 0.000 0.000 0.236 13 R C 2.158 178.454 176.300 -0.006 0.000 1.137 13 R CA 1.573 57.667 56.100 -0.009 0.000 0.943 13 R CB -0.717 29.583 30.300 -0.001 0.000 0.846 13 R HN 0.339 nan 8.270 nan 0.000 0.431 14 D N 0.815 121.214 120.400 -0.003 0.000 2.263 14 D HA -0.180 4.460 4.640 0.000 0.000 0.208 14 D C 1.488 177.786 176.300 -0.003 0.000 0.971 14 D CA 1.189 55.189 54.000 0.000 0.000 0.867 14 D CB 0.206 41.008 40.800 0.002 0.000 0.929 14 D HN 0.274 nan 8.370 nan 0.000 0.492 15 Q N 0.013 119.809 119.800 -0.007 0.000 1.755 15 Q HA 0.043 4.383 4.340 0.000 0.000 0.320 15 Q C 2.592 178.584 176.000 -0.013 0.000 0.959 15 Q CA 0.882 56.678 55.803 -0.010 0.000 0.889 15 Q CB -0.129 28.601 28.738 -0.014 0.000 0.920 15 Q HN 0.191 nan 8.270 nan 0.000 0.421 16 L N 0.619 121.829 121.223 -0.022 0.000 1.997 16 L HA -0.297 4.043 4.340 0.000 0.000 0.216 16 L C 2.523 179.376 176.870 -0.029 0.000 1.074 16 L CA 1.183 56.004 54.840 -0.032 0.000 0.763 16 L CB -0.766 41.264 42.059 -0.047 0.000 0.890 16 L HN 0.416 nan 8.230 nan 0.000 0.434 17 L N -0.357 120.853 121.223 -0.021 0.000 2.013 17 L HA -0.185 4.155 4.340 0.000 0.000 0.212 17 L C 0.073 176.949 176.870 0.010 0.000 1.073 17 L CA 1.802 56.637 54.840 -0.009 0.000 0.753 17 L CB -1.870 40.193 42.059 0.006 0.000 0.890 17 L HN 0.274 nan 8.230 nan 0.000 0.432 18 P HA -0.195 nan 4.420 nan 0.000 0.216 18 P C 0.924 178.244 177.300 0.033 0.000 1.153 18 P CA 1.618 64.732 63.100 0.024 0.000 0.858 18 P CB -0.419 31.291 31.700 0.015 0.000 0.789 19 N N -0.197 118.516 118.700 0.021 0.000 2.205 19 N HA -0.114 4.626 4.740 0.000 0.000 0.186 19 N C 1.877 177.421 175.510 0.056 0.000 1.015 19 N CA 1.022 54.089 53.050 0.028 0.000 0.862 19 N CB -0.495 37.999 38.487 0.012 0.000 0.986 19 N HN 0.255 nan 8.380 nan 0.000 0.429 20 L N 0.745 122.003 121.223 0.059 0.000 2.102 20 L HA 0.006 4.346 4.340 0.000 0.000 0.202 20 L C 2.708 179.737 176.870 0.264 0.000 1.076 20 L CA 0.499 55.423 54.840 0.140 0.000 0.761 20 L CB -0.366 41.652 42.059 -0.068 0.000 0.921 20 L HN 0.054 nan 8.230 nan 0.000 0.444 21 R N 0.404 121.008 120.500 0.174 0.000 2.103 21 R HA -0.227 4.113 4.340 0.000 0.000 0.242 21 R C 2.284 178.638 176.300 0.091 0.000 1.142 21 R CA 1.692 57.875 56.100 0.138 0.000 0.960 21 R CB -0.346 30.006 30.300 0.088 0.000 0.858 21 R HN 0.376 nan 8.270 nan 0.000 0.439 22 A N 0.222 123.087 122.820 0.075 0.000 2.024 22 A HA -0.121 4.199 4.320 0.000 0.000 0.220 22 A C 1.932 179.544 177.584 0.046 0.000 1.164 22 A CA 1.702 53.768 52.037 0.048 0.000 0.643 22 A CB -0.258 18.766 19.000 0.040 0.000 0.806 22 A HN 0.337 nan 8.150 nan 0.000 0.451 23 V N -4.989 114.977 119.914 0.088 0.000 3.542 23 V HA 0.622 4.742 4.120 0.000 0.000 0.296 23 V C 1.094 177.169 176.094 -0.031 0.000 1.364 23 V CA 0.789 63.127 62.300 0.063 0.000 1.118 23 V CB -0.428 31.469 31.823 0.125 0.000 0.972 23 V HN 1.227 nan 8.190 nan 0.000 0.430 24 G N -0.953 107.808 108.800 -0.064 0.000 2.367 24 G HA2 -0.188 3.772 3.960 0.000 0.000 0.181 24 G HA3 -0.188 3.772 3.960 0.000 0.000 0.181 24 G C -0.419 174.291 174.900 -0.316 0.000 1.000 24 G CA -0.342 44.602 45.100 -0.260 0.000 0.693 24 G HN 0.490 nan 8.290 nan 0.000 0.480 25 W N 2.545 123.800 121.300 -0.076 0.000 2.546 25 W HA 0.617 5.277 4.660 0.000 0.000 0.323 25 W C 0.489 177.007 176.519 -0.002 0.000 1.272 25 W CA -0.498 56.824 57.345 -0.039 0.000 1.404 25 W CB 0.014 29.473 29.460 -0.001 0.000 1.411 25 W HN 0.116 nan 8.180 nan 0.000 0.480 26 N N 2.158 120.953 118.700 0.158 0.000 2.487 26 N HA 0.285 5.025 4.740 0.000 0.000 0.292 26 N C -0.618 175.015 175.510 0.205 0.000 1.108 26 N CA -0.929 52.216 53.050 0.157 0.000 0.956 26 N CB 1.008 39.558 38.487 0.106 0.000 1.176 26 N HN 0.278 nan 8.380 nan 0.000 0.484 27 E N 1.128 121.414 120.200 0.144 0.000 2.313 27 E HA 0.214 4.564 4.350 0.000 0.000 0.276 27 E C -0.458 176.207 176.600 0.109 0.000 1.031 27 E CA -0.280 56.197 56.400 0.128 0.000 0.857 27 E CB 0.844 30.596 29.700 0.086 0.000 1.040 27 E HN 0.282 nan 8.360 nan 0.000 0.408 28 L N 2.182 123.473 121.223 0.113 0.000 2.417 28 L HA 0.109 4.449 4.340 0.000 0.000 0.268 28 L C 0.766 177.655 176.870 0.033 0.000 1.158 28 L CA 0.025 54.906 54.840 0.069 0.000 0.819 28 L CB 0.744 42.850 42.059 0.079 0.000 1.112 28 L HN 0.564 nan 8.230 nan 0.000 0.458 29 E N 1.956 122.156 120.200 -0.001 0.000 1.941 29 E HA 0.291 4.641 4.350 0.000 0.000 0.275 29 E C 0.470 177.066 176.600 -0.007 0.000 1.113 29 E CA 0.674 57.068 56.400 -0.010 0.000 0.878 29 E CB 0.267 29.949 29.700 -0.030 0.000 1.070 29 E HN 0.829 nan 8.360 nan 0.000 0.399 30 G N 5.238 114.041 108.800 0.005 0.000 3.102 30 G HA2 -0.265 3.695 3.960 0.000 0.000 0.200 30 G HA3 -0.265 3.695 3.960 0.000 0.000 0.200 30 G C 0.221 175.132 174.900 0.019 0.000 1.685 30 G CA -0.054 45.050 45.100 0.008 0.000 1.299 30 G HN 0.602 nan 8.290 nan 0.000 0.576 31 R N 1.027 121.542 120.500 0.026 0.000 2.549 31 R HA 0.705 5.045 4.340 0.000 0.000 0.259 31 R C -0.898 175.429 176.300 0.045 0.000 1.095 31 R CA -0.129 55.993 56.100 0.038 0.000 1.148 31 R CB 0.733 31.061 30.300 0.047 0.000 1.181 31 R HN 0.087 nan 8.270 nan 0.000 0.571 32 D N 0.143 120.571 120.400 0.046 0.000 2.522 32 D HA 0.394 5.034 4.640 0.000 0.000 0.218 32 D C -1.379 174.958 176.300 0.062 0.000 1.149 32 D CA 0.132 54.160 54.000 0.048 0.000 0.981 32 D CB 0.386 41.207 40.800 0.035 0.000 1.041 32 D HN 0.682 nan 8.370 nan 0.000 0.518 33 A N 2.633 125.507 122.820 0.089 0.000 2.572 33 A HA 0.703 5.023 4.320 0.000 0.000 0.295 33 A C -0.730 176.968 177.584 0.190 0.000 1.072 33 A CA -0.873 51.241 52.037 0.128 0.000 0.691 33 A CB 1.059 20.144 19.000 0.142 0.000 1.291 33 A HN 0.424 nan 8.150 nan 0.000 0.404 34 I N -0.881 119.841 120.570 0.252 0.000 2.441 34 I HA 0.840 5.010 4.170 0.000 0.000 0.295 34 I C -0.669 175.760 176.117 0.519 0.000 0.994 34 I CA -0.578 60.947 61.300 0.373 0.000 1.144 34 I CB 1.594 39.842 38.000 0.414 0.000 1.314 34 I HN 0.638 nan 8.210 nan 0.000 0.445 35 F N 5.479 125.593 119.950 0.274 0.000 2.613 35 F HA 0.750 5.277 4.527 0.000 0.000 0.342 35 F C -0.840 174.920 175.800 -0.067 0.000 1.066 35 F CA -0.691 57.407 58.000 0.164 0.000 1.002 35 F CB 1.718 40.763 39.000 0.075 0.000 1.319 35 F HN 0.546 nan 8.300 nan 0.000 0.495 36 K N 3.241 122.517 120.400 -1.873 0.000 2.560 36 K HA 0.079 4.399 4.320 0.000 0.000 0.276 36 K C -1.974 173.937 176.600 -1.149 0.000 1.025 36 K CA -0.464 54.926 56.287 -1.495 0.000 0.974 36 K CB 1.563 32.993 32.500 -1.784 0.000 1.347 36 K HN 0.881 nan 8.250 nan 0.000 0.447 37 Q N 3.428 122.712 119.800 -0.860 0.000 2.267 37 Q HA 0.414 4.754 4.340 0.000 0.000 0.255 37 Q C -0.704 175.120 176.000 -0.293 0.000 0.923 37 Q CA -0.244 55.393 55.803 -0.276 0.000 0.925 37 Q CB 0.762 29.402 28.738 -0.165 0.000 1.195 37 Q HN 0.229 nan 8.270 nan 0.000 0.417 38 F N 1.367 121.285 119.950 -0.054 0.000 2.493 38 F HA 0.321 4.849 4.527 0.000 0.000 0.329 38 F C -0.260 175.360 175.800 -0.300 0.000 1.126 38 F CA -0.732 57.063 58.000 -0.343 0.000 0.937 38 F CB 1.471 40.157 39.000 -0.524 0.000 1.146 38 F HN 0.565 nan 8.300 nan 0.000 0.442 39 H N 2.953 121.733 119.070 -0.482 0.000 2.529 39 H HA 0.642 5.198 4.556 0.000 0.000 0.348 39 H C -0.967 173.942 175.328 -0.698 0.000 1.152 39 H CA -0.906 54.899 56.048 -0.404 0.000 1.202 39 H CB 1.315 30.972 29.762 -0.175 0.000 1.562 39 H HN 0.346 nan 8.280 nan 0.000 0.515 40 F N -0.003 119.943 119.950 -0.007 0.000 2.679 40 F HA 0.293 4.820 4.527 0.000 0.000 0.341 40 F C 1.614 177.376 175.800 -0.063 0.000 1.095 40 F CA -1.005 56.951 58.000 -0.073 0.000 1.004 40 F CB 1.016 39.915 39.000 -0.168 0.000 1.388 40 F HN 0.345 nan 8.300 nan 0.000 0.505 41 K N -0.248 120.265 120.400 0.188 0.000 2.152 41 K HA -0.088 4.232 4.320 0.000 0.000 0.206 41 K C -0.578 176.026 176.600 0.007 0.000 1.048 41 K CA 1.911 58.247 56.287 0.082 0.000 0.933 41 K CB -0.110 32.426 32.500 0.060 0.000 0.721 41 K HN 0.768 nan 8.250 nan 0.000 0.447 42 D N -4.355 115.984 120.400 -0.100 0.000 3.213 42 D HA -0.071 4.569 4.640 0.000 0.000 0.357 42 D C 0.270 176.273 176.300 -0.495 0.000 1.446 42 D CA -0.669 53.103 54.000 -0.379 0.000 0.893 42 D CB -0.632 40.091 40.800 -0.129 0.000 1.466 42 D HN -0.144 nan 8.370 nan 0.000 0.541 43 F N 0.704 120.211 119.950 -0.738 0.000 2.187 43 F HA 0.095 4.622 4.527 0.000 0.000 0.295 43 F C 1.902 177.594 175.800 -0.180 0.000 1.091 43 F CA 1.652 59.402 58.000 -0.417 0.000 1.308 43 F CB -0.245 38.649 39.000 -0.176 0.000 1.030 43 F HN 0.430 nan 8.300 nan 0.000 0.487 44 N N 0.464 119.069 118.700 -0.158 0.000 2.272 44 N HA -0.206 4.535 4.740 0.000 0.000 0.185 44 N C 2.000 177.348 175.510 -0.269 0.000 1.014 44 N CA 1.156 54.108 53.050 -0.163 0.000 0.870 44 N CB -0.076 38.390 38.487 -0.035 0.000 0.975 44 N HN 0.372 nan 8.380 nan 0.000 0.433 45 R N -0.130 120.175 120.500 -0.324 0.000 2.090 45 R HA 0.149 4.489 4.340 0.000 0.000 0.219 45 R C 2.274 178.139 176.300 -0.725 0.000 1.100 45 R CA 0.847 56.699 56.100 -0.414 0.000 0.991 45 R CB -0.156 29.950 30.300 -0.322 0.000 0.893 45 R HN 0.137 nan 8.270 nan 0.000 0.443 46 A N 0.192 122.552 122.820 -0.766 0.000 1.972 46 A HA -0.184 4.136 4.320 0.000 0.000 0.219 46 A C 1.799 179.076 177.584 -0.512 0.000 1.169 46 A CA 1.173 52.754 52.037 -0.760 0.000 0.635 46 A CB -0.403 18.422 19.000 -0.292 0.000 0.810 46 A HN 0.338 nan 8.150 nan 0.000 0.446 47 F N 0.319 119.797 119.950 -0.786 0.000 2.262 47 F HA 0.207 4.734 4.527 0.000 0.000 0.292 47 F C 2.367 177.922 175.800 -0.407 0.000 1.081 47 F CA 0.874 58.478 58.000 -0.660 0.000 1.355 47 F CB -0.641 37.828 39.000 -0.885 0.000 1.069 47 F HN 0.225 nan 8.300 nan 0.000 0.506 48 G N 0.174 108.791 108.800 -0.306 0.000 2.503 48 G HA2 -0.394 3.566 3.960 0.000 0.000 0.221 48 G HA3 -0.394 3.566 3.960 0.000 0.000 0.221 48 G C 1.696 176.426 174.900 -0.284 0.000 1.131 48 G CA 1.209 46.156 45.100 -0.256 0.000 0.756 48 G HN 0.481 nan 8.290 nan 0.000 0.572 49 F N 0.494 120.130 119.950 -0.523 0.000 2.234 49 F HA 0.158 4.685 4.527 0.000 0.000 0.299 49 F C 2.600 178.186 175.800 -0.357 0.000 1.087 49 F CA 1.384 59.107 58.000 -0.461 0.000 1.340 49 F CB 0.004 38.609 39.000 -0.657 0.000 1.031 49 F HN 0.107 nan 8.300 nan 0.000 0.500 50 M N -0.080 119.208 119.600 -0.519 0.000 2.123 50 M HA -0.153 4.327 4.480 0.000 0.000 0.263 50 M C 2.049 178.020 176.300 -0.549 0.000 1.069 50 M CA 2.008 56.888 55.300 -0.700 0.000 1.133 50 M CB -0.588 31.372 32.600 -1.066 0.000 1.356 50 M HN 0.029 nan 8.290 nan 0.000 0.415 51 T N 0.309 114.427 114.554 -0.726 0.000 2.721 51 T HA -0.190 4.160 4.350 0.000 0.000 0.268 51 T C 1.798 176.381 174.700 -0.196 0.000 1.038 51 T CA 1.361 63.206 62.100 -0.425 0.000 1.145 51 T CB -0.322 68.340 68.868 -0.343 0.000 0.858 51 T HN 0.390 nan 8.240 nan 0.000 0.459 52 R N 0.091 120.485 120.500 -0.178 0.000 2.075 52 R HA 0.056 4.396 4.340 0.000 0.000 0.226 52 R C 2.544 178.886 176.300 0.069 0.000 1.114 52 R CA 0.827 56.900 56.100 -0.045 0.000 0.972 52 R CB -0.444 29.829 30.300 -0.044 0.000 0.869 52 R HN 0.273 nan 8.270 nan 0.000 0.437 53 V N 1.139 121.036 119.914 -0.029 0.000 2.453 53 V HA -0.153 3.967 4.120 0.000 0.000 0.247 53 V C 2.474 178.580 176.094 0.020 0.000 1.048 53 V CA 1.682 64.019 62.300 0.061 0.000 1.049 53 V CB -0.655 31.104 31.823 -0.108 0.000 0.672 53 V HN 0.335 nan 8.190 nan 0.000 0.457 54 A N 0.302 123.174 122.820 0.086 0.000 1.869 54 A HA -0.270 4.050 4.320 0.000 0.000 0.218 54 A C 2.188 179.779 177.584 0.011 0.000 1.203 54 A CA 2.339 54.441 52.037 0.110 0.000 0.638 54 A CB -0.809 18.248 19.000 0.095 0.000 0.831 54 A HN 0.398 nan 8.150 nan 0.000 0.450 55 L N -0.737 120.474 121.223 -0.021 0.000 1.997 55 L HA -0.248 4.092 4.340 0.000 0.000 0.216 55 L C 2.603 179.403 176.870 -0.117 0.000 1.074 55 L CA 2.444 57.254 54.840 -0.051 0.000 0.763 55 L CB -0.843 41.191 42.059 -0.043 0.000 0.890 55 L HN 0.429 nan 8.230 nan 0.000 0.434 56 Q N -1.018 118.670 119.800 -0.186 0.000 2.124 56 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 56 Q C 2.217 178.040 176.000 -0.296 0.000 0.977 56 Q CA 1.649 57.233 55.803 -0.364 0.000 0.850 56 Q CB -0.349 28.016 28.738 -0.621 0.000 0.901 56 Q HN 0.614 nan 8.270 nan 0.000 0.429 57 A N 0.631 123.306 122.820 -0.242 0.000 1.930 57 A HA -0.155 4.165 4.320 0.000 0.000 0.217 57 A C 1.978 179.310 177.584 -0.420 0.000 1.175 57 A CA 1.305 53.138 52.037 -0.339 0.000 0.627 57 A CB -0.310 18.475 19.000 -0.359 0.000 0.815 57 A HN 0.285 nan 8.150 nan 0.000 0.443 58 E N -0.209 119.856 120.200 -0.225 0.000 2.106 58 E HA -0.175 4.175 4.350 0.000 0.000 0.192 58 E C 1.980 178.515 176.600 -0.108 0.000 0.984 58 E CA 1.128 57.468 56.400 -0.101 0.000 0.806 58 E CB -0.186 29.523 29.700 0.015 0.000 0.750 58 E HN 0.670 nan 8.360 nan 0.000 0.458 59 K N 0.866 121.183 120.400 -0.139 0.000 1.977 59 K HA -0.151 4.169 4.320 0.000 0.000 0.218 59 K C 2.207 178.725 176.600 -0.137 0.000 1.051 59 K CA 1.498 57.702 56.287 -0.139 0.000 0.953 59 K CB -0.198 32.193 32.500 -0.183 0.000 0.727 59 K HN 0.058 nan 8.250 nan 0.000 0.445 60 L N 0.079 121.197 121.223 -0.175 0.000 2.465 60 L HA -0.018 4.322 4.340 0.000 0.000 0.224 60 L C 0.492 177.300 176.870 -0.104 0.000 1.145 60 L CA 0.484 55.237 54.840 -0.144 0.000 0.834 60 L CB -0.610 41.347 42.059 -0.170 0.000 0.944 60 L HN 0.428 nan 8.230 nan 0.000 0.451 61 D N 0.293 120.603 120.400 -0.149 0.000 2.800 61 D HA -0.289 4.351 4.640 0.000 0.000 0.232 61 D C -0.039 176.198 176.300 -0.105 0.000 1.137 61 D CA 0.843 54.783 54.000 -0.100 0.000 0.718 61 D CB -1.434 39.374 40.800 0.014 0.000 1.084 61 D HN 0.679 nan 8.370 nan 0.000 0.432 62 H N -0.355 118.460 119.070 -0.424 0.000 3.013 62 H HA 0.495 5.051 4.556 0.000 0.000 0.326 62 H C -0.948 174.144 175.328 -0.393 0.000 0.973 62 H CA -0.738 55.150 56.048 -0.267 0.000 1.369 62 H CB 0.623 30.280 29.762 -0.174 0.000 1.598 62 H HN 0.143 nan 8.280 nan 0.000 0.518 63 H N 5.338 124.284 119.070 -0.207 0.000 2.476 63 H HA 0.282 4.838 4.556 0.000 0.000 0.328 63 H C -2.130 173.038 175.328 -0.267 0.000 1.073 63 H CA -2.035 53.892 56.048 -0.201 0.000 1.229 63 H CB 0.839 30.521 29.762 -0.133 0.000 1.432 63 H HN 0.554 nan 8.280 nan 0.000 0.477 64 P HA 0.031 nan 4.420 nan 0.000 0.272 64 P C -0.480 176.659 177.300 -0.268 0.000 1.230 64 P CA -0.505 62.416 63.100 -0.299 0.000 0.788 64 P CB 1.072 32.407 31.700 -0.608 0.000 0.949 65 E N 1.859 122.044 120.200 -0.025 0.000 2.151 65 E HA 0.486 4.836 4.350 0.000 0.000 0.275 65 E C -1.130 175.654 176.600 0.307 0.000 0.936 65 E CA -0.775 55.702 56.400 0.128 0.000 0.777 65 E CB 0.666 30.490 29.700 0.208 0.000 1.108 65 E HN 0.421 nan 8.360 nan 0.000 0.401 66 W N 3.172 124.643 121.300 0.286 0.000 3.062 66 W HA 0.708 5.368 4.660 0.000 0.000 0.336 66 W C -2.018 174.734 176.519 0.389 0.000 1.224 66 W CA -2.119 55.430 57.345 0.341 0.000 1.159 66 W CB 0.071 29.708 29.460 0.295 0.000 1.454 66 W HN 0.471 nan 8.180 nan 0.000 0.569 67 F N 2.370 122.589 119.950 0.448 0.000 2.588 67 F HA 0.645 5.172 4.527 0.000 0.000 0.314 67 F C -1.110 174.729 175.800 0.064 0.000 1.069 67 F CA -1.010 57.125 58.000 0.224 0.000 0.931 67 F CB 1.926 41.056 39.000 0.216 0.000 1.260 67 F HN 0.518 nan 8.300 nan 0.000 0.465 68 N N 4.226 122.428 118.700 -0.830 0.000 2.369 68 N HA 0.461 5.201 4.740 0.000 0.000 0.287 68 N C -1.417 173.653 175.510 -0.733 0.000 1.067 68 N CA -0.432 52.298 53.050 -0.533 0.000 0.888 68 N CB 2.256 40.620 38.487 -0.205 0.000 1.616 68 N HN 0.501 nan 8.380 nan 0.000 0.482 69 V N 2.926 122.646 119.914 -0.323 0.000 4.168 69 V HA 0.173 4.293 4.120 0.000 0.000 0.181 69 V C 1.343 177.515 176.094 0.131 0.000 1.177 69 V CA 0.330 62.582 62.300 -0.080 0.000 1.470 69 V CB -1.139 30.717 31.823 0.054 0.000 1.783 69 V HN 0.794 nan 8.190 nan 0.000 0.431 70 Y N 2.448 122.763 120.300 0.026 0.000 2.353 70 Y HA 0.166 4.716 4.550 0.000 0.000 0.294 70 Y C 1.517 177.573 175.900 0.260 0.000 1.135 70 Y CA 1.325 59.496 58.100 0.119 0.000 1.176 70 Y CB 0.094 38.580 38.460 0.043 0.000 1.124 70 Y HN 0.599 nan 8.280 nan 0.000 0.537 71 N N -0.133 118.534 118.700 -0.056 0.000 2.299 71 N HA 0.167 4.907 4.740 0.000 0.000 0.246 71 N C -1.380 174.100 175.510 -0.049 0.000 1.254 71 N CA -0.300 52.688 53.050 -0.103 0.000 0.879 71 N CB -0.011 38.351 38.487 -0.207 0.000 1.214 71 N HN 0.174 nan 8.380 nan 0.000 0.510 72 K N 0.375 120.703 120.400 -0.120 0.000 2.213 72 K HA 0.516 4.836 4.320 0.000 0.000 0.270 72 K C -0.940 175.646 176.600 -0.024 0.000 1.002 72 K CA -0.752 55.382 56.287 -0.254 0.000 0.868 72 K CB 2.544 34.830 32.500 -0.358 0.000 1.093 72 K HN -0.135 nan 8.250 nan 0.000 0.454 73 V N 4.422 124.424 119.914 0.147 0.000 2.326 73 V HA 0.177 4.297 4.120 0.000 0.000 0.281 73 V C -0.712 175.680 176.094 0.496 0.000 1.015 73 V CA -1.034 61.451 62.300 0.308 0.000 0.823 73 V CB 0.656 32.759 31.823 0.466 0.000 1.009 73 V HN 0.692 nan 8.190 nan 0.000 0.436 74 H N 4.975 124.332 119.070 0.480 0.000 2.517 74 H HA 0.592 5.148 4.556 0.000 0.000 0.317 74 H C -0.322 175.264 175.328 0.430 0.000 1.080 74 H CA -0.973 55.299 56.048 0.372 0.000 1.301 74 H CB 1.598 31.660 29.762 0.500 0.000 1.425 74 H HN 0.441 nan 8.280 nan 0.000 0.471 75 I N 3.339 124.103 120.570 0.325 0.000 2.436 75 I HA 0.200 4.370 4.170 0.000 0.000 0.289 75 I C 0.081 176.413 176.117 0.357 0.000 1.010 75 I CA -0.377 61.181 61.300 0.429 0.000 1.098 75 I CB 1.946 40.289 38.000 0.573 0.000 1.266 75 I HN 0.435 nan 8.210 nan 0.000 0.434 76 T N 6.648 121.471 114.554 0.448 0.000 2.950 76 T HA 0.805 5.155 4.350 0.000 0.000 0.288 76 T C -0.364 174.524 174.700 0.314 0.000 1.035 76 T CA -0.709 61.656 62.100 0.443 0.000 1.028 76 T CB 2.395 71.511 68.868 0.414 0.000 1.109 76 T HN 0.333 nan 8.240 nan 0.000 0.514 77 L N 1.031 122.408 121.223 0.257 0.000 2.513 77 L HA 0.733 5.073 4.340 0.000 0.000 0.261 77 L C -0.505 176.418 176.870 0.088 0.000 0.945 77 L CA -0.503 54.428 54.840 0.151 0.000 0.848 77 L CB 2.320 44.467 42.059 0.147 0.000 1.334 77 L HN 0.796 nan 8.230 nan 0.000 0.407 78 S N 0.303 116.005 115.700 0.002 0.000 2.683 78 S HA 0.632 5.102 4.470 0.000 0.000 0.269 78 S C -1.654 172.880 174.600 -0.111 0.000 1.165 78 S CA -0.386 57.797 58.200 -0.027 0.000 0.840 78 S CB 2.143 65.320 63.200 -0.038 0.000 1.169 78 S HN 0.520 nan 8.310 nan 0.000 0.490 79 T N 2.127 116.635 114.554 -0.077 0.000 2.864 79 T HA 0.352 4.702 4.350 0.000 0.000 0.310 79 T C 0.454 175.107 174.700 -0.078 0.000 1.040 79 T CA -0.370 61.676 62.100 -0.090 0.000 0.977 79 T CB 0.618 69.532 68.868 0.076 0.000 0.976 79 T HN 0.679 nan 8.240 nan 0.000 0.459 80 H N 1.395 120.471 119.070 0.009 0.000 2.400 80 H HA -0.200 4.356 4.556 0.000 0.000 0.295 80 H C 1.921 177.259 175.328 0.017 0.000 1.118 80 H CA 2.089 58.142 56.048 0.008 0.000 1.256 80 H CB -0.101 29.657 29.762 -0.006 0.000 1.365 80 H HN 0.657 nan 8.280 nan 0.000 0.502 81 E N 0.511 120.778 120.200 0.111 0.000 1.997 81 E HA -0.209 4.141 4.350 0.000 0.000 0.201 81 E C 2.541 179.174 176.600 0.054 0.000 1.011 81 E CA 1.716 58.160 56.400 0.074 0.000 0.847 81 E CB -0.454 29.283 29.700 0.061 0.000 0.787 81 E HN 0.705 nan 8.360 nan 0.000 0.472 82 C N 0.264 119.589 119.300 0.042 0.000 2.437 82 C HA 0.509 4.969 4.460 0.000 0.000 0.283 82 C C 1.413 176.422 174.990 0.033 0.000 1.424 82 C CA -0.588 58.449 59.018 0.031 0.000 1.782 82 C CB -1.101 26.652 27.740 0.022 0.000 1.833 82 C HN 0.491 nan 8.230 nan 0.000 0.532 83 A N -0.327 122.516 122.820 0.039 0.000 2.546 83 A HA 0.382 4.702 4.320 0.000 0.000 0.295 83 A C 0.701 178.303 177.584 0.029 0.000 1.455 83 A CA 1.220 53.282 52.037 0.042 0.000 0.730 83 A CB -1.612 17.419 19.000 0.052 0.000 1.111 83 A HN 2.765 nan 8.150 nan 0.000 0.411 84 G N -1.279 107.531 108.800 0.017 0.000 2.356 84 G HA2 0.513 4.473 3.960 0.000 0.000 0.300 84 G HA3 0.513 4.473 3.960 0.000 0.000 0.300 84 G C -0.462 174.447 174.900 0.014 0.000 1.331 84 G CA -0.625 44.486 45.100 0.019 0.000 0.905 84 G HN 1.332 nan 8.290 nan 0.000 0.587 85 L N 1.526 122.757 121.223 0.014 0.000 2.706 85 L HA 0.204 4.544 4.340 0.000 0.000 0.282 85 L C 1.260 178.123 176.870 -0.013 0.000 1.219 85 L CA 0.762 55.602 54.840 0.001 0.000 0.935 85 L CB -0.244 41.812 42.059 -0.005 0.000 1.204 85 L HN 0.798 nan 8.230 nan 0.000 0.491 86 S N 1.861 117.546 115.700 -0.026 0.000 2.726 86 S HA 0.341 4.811 4.470 0.000 0.000 0.308 86 S C 0.755 175.299 174.600 -0.094 0.000 1.115 86 S CA -1.044 57.130 58.200 -0.044 0.000 0.965 86 S CB 1.823 65.008 63.200 -0.025 0.000 1.145 86 S HN 0.564 nan 8.310 nan 0.000 0.532 87 E N 1.264 121.405 120.200 -0.097 0.000 2.130 87 E HA -0.208 4.142 4.350 0.000 0.000 0.196 87 E C 2.177 178.660 176.600 -0.194 0.000 0.998 87 E CA 1.267 57.594 56.400 -0.122 0.000 0.806 87 E CB -0.286 29.355 29.700 -0.098 0.000 0.738 87 E HN 0.672 nan 8.360 nan 0.000 0.459 88 R N 1.307 121.642 120.500 -0.275 0.000 2.193 88 R HA -0.122 4.218 4.340 0.000 0.000 0.229 88 R C 1.162 177.107 176.300 -0.593 0.000 1.110 88 R CA 1.250 57.060 56.100 -0.483 0.000 0.988 88 R CB -0.418 29.493 30.300 -0.647 0.000 0.871 88 R HN 0.230 nan 8.270 nan 0.000 0.458 89 D N 1.391 121.545 120.400 -0.410 0.000 2.085 89 D HA -0.035 4.605 4.640 0.000 0.000 0.199 89 D C 2.203 178.355 176.300 -0.247 0.000 0.981 89 D CA 1.109 54.957 54.000 -0.253 0.000 0.834 89 D CB -0.182 40.555 40.800 -0.105 0.000 0.992 89 D HN 0.182 nan 8.370 nan 0.000 0.457 90 I N 1.819 122.258 120.570 -0.219 0.000 2.229 90 I HA -0.305 3.865 4.170 0.000 0.000 0.250 90 I C 2.256 178.254 176.117 -0.198 0.000 1.096 90 I CA 0.921 62.091 61.300 -0.216 0.000 1.358 90 I CB -0.241 37.666 38.000 -0.155 0.000 1.047 90 I HN 0.001 nan 8.210 nan 0.000 0.422 91 N N 0.364 118.953 118.700 -0.186 0.000 2.142 91 N HA -0.144 4.596 4.740 0.000 0.000 0.186 91 N C 1.836 177.279 175.510 -0.111 0.000 1.023 91 N CA 1.287 54.248 53.050 -0.148 0.000 0.852 91 N CB -0.115 38.258 38.487 -0.190 0.000 0.998 91 N HN 0.262 nan 8.380 nan 0.000 0.424 92 L N 0.895 122.028 121.223 -0.150 0.000 2.095 92 L HA 0.110 4.450 4.340 0.000 0.000 0.204 92 L C 2.150 178.994 176.870 -0.043 0.000 1.080 92 L CA 1.242 56.043 54.840 -0.065 0.000 0.759 92 L CB -0.535 41.475 42.059 -0.081 0.000 0.914 92 L HN 0.050 nan 8.230 nan 0.000 0.439 93 A N -1.146 121.539 122.820 -0.224 0.000 1.940 93 A HA -0.193 4.127 4.320 0.000 0.000 0.219 93 A C 2.327 179.786 177.584 -0.208 0.000 1.176 93 A CA 2.031 53.802 52.037 -0.443 0.000 0.631 93 A CB -0.839 17.510 19.000 -1.085 0.000 0.814 93 A HN 0.529 nan 8.150 nan 0.000 0.446 94 S N -1.445 114.177 115.700 -0.130 0.000 2.453 94 S HA -0.038 4.432 4.470 0.000 0.000 0.231 94 S C 1.539 176.177 174.600 0.063 0.000 1.005 94 S CA 1.117 59.303 58.200 -0.023 0.000 0.949 94 S CB -0.389 62.795 63.200 -0.026 0.000 0.774 94 S HN 0.639 nan 8.310 nan 0.000 0.510 95 F N 2.585 122.514 119.950 -0.035 0.000 2.179 95 F HA 0.127 4.654 4.527 0.000 0.000 0.292 95 F C 1.797 177.614 175.800 0.028 0.000 1.089 95 F CA 0.710 58.699 58.000 -0.019 0.000 1.295 95 F CB -0.313 38.649 39.000 -0.065 0.000 1.041 95 F HN 0.048 nan 8.300 nan 0.000 0.487 96 I N 0.325 120.901 120.570 0.009 0.000 2.185 96 I HA -0.311 3.859 4.170 0.000 0.000 0.246 96 I C 2.286 178.485 176.117 0.136 0.000 1.088 96 I CA 1.476 62.804 61.300 0.047 0.000 1.347 96 I CB -0.848 37.341 38.000 0.316 0.000 1.041 96 I HN 0.210 nan 8.210 nan 0.000 0.415 97 E N 0.670 121.013 120.200 0.238 0.000 2.038 97 E HA -0.268 4.082 4.350 0.000 0.000 0.195 97 E C 2.097 178.772 176.600 0.124 0.000 1.000 97 E CA 1.226 57.808 56.400 0.302 0.000 0.803 97 E CB -0.486 29.384 29.700 0.283 0.000 0.750 97 E HN 0.520 nan 8.360 nan 0.000 0.448 98 Q N 1.064 120.845 119.800 -0.032 0.000 2.170 98 Q HA -0.107 4.233 4.340 0.000 0.000 0.203 98 Q C 2.169 178.081 176.000 -0.146 0.000 0.976 98 Q CA 1.086 56.833 55.803 -0.093 0.000 0.858 98 Q CB 0.109 28.775 28.738 -0.121 0.000 0.907 98 Q HN 0.139 nan 8.270 nan 0.000 0.433 99 V N 1.035 120.779 119.914 -0.283 0.000 2.488 99 V HA -0.153 3.967 4.120 0.000 0.000 0.246 99 V C 2.534 178.674 176.094 0.076 0.000 1.046 99 V CA 1.370 63.553 62.300 -0.196 0.000 1.053 99 V CB -1.054 30.531 31.823 -0.397 0.000 0.679 99 V HN 0.402 nan 8.190 nan 0.000 0.458 100 A N 0.252 123.170 122.820 0.163 0.000 1.865 100 A HA -0.195 4.125 4.320 0.000 0.000 0.217 100 A C 2.341 180.030 177.584 0.176 0.000 1.191 100 A CA 2.136 54.291 52.037 0.196 0.000 0.623 100 A CB -0.942 18.210 19.000 0.253 0.000 0.826 100 A HN 0.311 nan 8.150 nan 0.000 0.444 101 V N 0.551 120.549 119.914 0.140 0.000 2.764 101 V HA -0.251 3.869 4.120 0.000 0.000 0.261 101 V C 2.790 178.926 176.094 0.070 0.000 1.108 101 V CA 2.354 64.710 62.300 0.094 0.000 1.129 101 V CB -0.765 31.100 31.823 0.071 0.000 0.701 101 V HN 0.833 nan 8.190 nan 0.000 0.495 102 S N -0.946 114.793 115.700 0.064 0.000 2.438 102 S HA 0.089 4.559 4.470 0.000 0.000 0.220 102 S C 1.241 175.861 174.600 0.033 0.000 1.045 102 S CA 0.033 58.254 58.200 0.035 0.000 0.940 102 S CB -0.019 63.183 63.200 0.004 0.000 0.863 102 S HN 0.382 nan 8.310 nan 0.000 0.539 103 M N 2.376 121.994 119.600 0.030 0.000 1.973 103 M HA 0.296 4.776 4.480 0.000 0.000 0.244 103 M C 0.416 176.745 176.300 0.047 0.000 1.325 103 M CA 0.353 55.642 55.300 -0.019 0.000 1.045 103 M CB -1.385 31.122 32.600 -0.155 0.000 1.333 103 M HN 0.341 nan 8.290 nan 0.000 0.440 104 T N 0.000 114.574 114.554 0.033 0.000 3.816 104 T HA 0.000 4.350 4.350 0.000 0.000 0.228 104 T CA 0.000 62.153 62.100 0.088 0.000 1.349 104 T CB 0.000 68.895 68.868 0.044 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658