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 1mjo_1_D DATA FIRST_RESID 1 DATA SEQUENCE AEWSGEYISP YAEHGKKSEQ VKKITVSIPL KVLKILTDER TRRKVNNLRH DATA SEQUENCE ATNSELLCEA FLHAFTGQPL PDDADLRKER SDEIPEAAKE IMREMGINPE DATA SEQUENCE TWEY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.594 177.584 0.017 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 2 E N -2.422 117.783 120.200 0.009 0.000 7.174 2 E HA -0.180 4.170 4.350 0.000 0.000 0.185 2 E C -0.165 176.504 176.600 0.114 0.000 1.447 2 E CA 0.586 57.011 56.400 0.043 0.000 2.477 2 E CB -1.660 28.077 29.700 0.062 0.000 1.696 2 E HN 1.995 nan 8.360 nan 0.000 0.481 3 W N 0.879 122.127 121.300 -0.086 0.000 2.894 3 W HA -0.135 4.525 4.660 -0.000 0.000 0.294 3 W C 1.777 178.249 176.519 -0.079 0.000 0.891 3 W CA 1.979 59.275 57.345 -0.082 0.000 1.163 3 W CB -0.079 29.344 29.460 -0.062 0.000 1.123 3 W HN 0.802 nan 8.180 nan 0.000 0.519 4 S N 2.028 117.506 115.700 -0.370 0.000 2.524 4 S HA 0.306 4.776 4.470 0.000 0.000 0.215 4 S C 1.499 175.574 174.600 -0.876 0.000 0.986 4 S CA 0.739 58.664 58.200 -0.458 0.000 0.911 4 S CB 0.233 63.273 63.200 -0.266 0.000 0.805 4 S HN 1.814 nan 8.310 nan 0.000 0.501 5 G N 1.138 108.768 108.800 -1.950 0.000 2.225 5 G HA2 -0.271 3.689 3.960 0.000 0.000 0.254 5 G HA3 -0.271 3.689 3.960 0.000 0.000 0.254 5 G C -0.084 173.824 174.900 -1.654 0.000 0.988 5 G CA 0.170 43.968 45.100 -2.171 0.000 0.625 5 G HN 0.585 nan 8.290 nan 0.000 0.527 6 E N 0.822 120.392 120.200 -1.049 0.000 1.775 6 E HA 0.370 4.720 4.350 0.000 0.000 0.266 6 E C 0.133 176.757 176.600 0.041 0.000 1.191 6 E CA -0.772 55.274 56.400 -0.590 0.000 1.048 6 E CB -0.107 29.552 29.700 -0.068 0.000 1.081 6 E HN 0.462 nan 8.360 nan 0.000 0.434 7 Y N 2.736 122.979 120.300 -0.095 0.000 2.712 7 Y HA 0.026 4.576 4.550 0.000 0.000 0.333 7 Y C -0.318 175.932 175.900 0.584 0.000 1.225 7 Y CA 0.427 58.800 58.100 0.455 0.000 1.499 7 Y CB 0.349 38.992 38.460 0.306 0.000 1.288 7 Y HN 0.313 nan 8.280 nan 0.000 0.575 8 I N 5.786 126.187 120.570 -0.281 0.000 2.418 8 I HA 0.138 4.308 4.170 0.000 0.000 0.287 8 I C -0.285 175.398 176.117 -0.723 0.000 1.008 8 I CA -0.697 60.471 61.300 -0.219 0.000 1.104 8 I CB 1.673 39.649 38.000 -0.040 0.000 1.264 8 I HN 0.585 nan 8.210 nan 0.000 0.438 9 S N 7.293 122.770 115.700 -0.372 0.000 2.533 9 S HA 0.242 4.712 4.470 0.000 0.000 0.282 9 S C -1.541 172.857 174.600 -0.337 0.000 1.304 9 S CA -0.931 57.087 58.200 -0.304 0.000 1.063 9 S CB 0.764 64.079 63.200 0.191 0.000 0.881 9 S HN 0.416 nan 8.310 nan 0.000 0.493 10 P HA 0.149 nan 4.420 nan 0.000 0.240 10 P C -0.889 176.126 177.300 -0.475 0.000 1.190 10 P CA 0.526 63.274 63.100 -0.587 0.000 0.781 10 P CB 0.001 31.237 31.700 -0.773 0.000 0.931 11 Y N -0.809 119.495 120.300 0.008 0.000 2.496 11 Y HA 0.662 5.212 4.550 0.000 0.000 0.331 11 Y C 1.585 177.537 175.900 0.087 0.000 1.140 11 Y CA -1.399 56.728 58.100 0.046 0.000 1.166 11 Y CB 0.045 38.538 38.460 0.055 0.000 1.249 11 Y HN -0.182 nan 8.280 nan 0.000 0.479 12 A N 1.055 124.034 122.820 0.264 0.000 3.702 12 A HA 0.468 4.788 4.320 0.000 0.000 0.175 12 A C -0.484 177.225 177.584 0.208 0.000 1.741 12 A CA 0.440 52.587 52.037 0.183 0.000 0.912 12 A CB -0.065 19.020 19.000 0.142 0.000 1.154 12 A HN 0.768 nan 8.150 nan 0.000 0.420 13 E N -0.973 119.338 120.200 0.185 0.000 2.830 13 E HA 0.134 4.484 4.350 0.000 0.000 0.333 13 E C -1.577 175.136 176.600 0.188 0.000 0.974 13 E CA -0.682 55.828 56.400 0.183 0.000 0.819 13 E CB -0.245 29.540 29.700 0.142 0.000 1.293 13 E HN 0.505 nan 8.360 nan 0.000 0.419 14 H N 1.199 120.311 119.070 0.069 0.000 3.115 14 H HA 0.149 4.705 4.556 0.000 0.000 0.324 14 H C 1.483 176.832 175.328 0.036 0.000 1.007 14 H CA 2.880 58.955 56.048 0.045 0.000 1.385 14 H CB 0.546 30.326 29.762 0.030 0.000 1.351 14 H HN 0.938 nan 8.280 nan 0.000 0.592 15 G N 3.955 112.591 108.800 -0.274 0.000 2.490 15 G HA2 -0.292 3.668 3.960 0.000 0.000 0.214 15 G HA3 -0.292 3.668 3.960 0.000 0.000 0.214 15 G C 0.891 175.744 174.900 -0.078 0.000 1.151 15 G CA 0.358 45.311 45.100 -0.245 0.000 0.684 15 G HN 0.590 nan 8.290 nan 0.000 0.518 16 K N 0.763 121.157 120.400 -0.011 0.000 2.493 16 K HA 0.455 4.775 4.320 0.000 0.000 0.207 16 K C 1.585 178.208 176.600 0.038 0.000 1.033 16 K CA 0.103 56.397 56.287 0.012 0.000 1.161 16 K CB 0.668 33.180 32.500 0.019 0.000 0.873 16 K HN 0.320 nan 8.250 nan 0.000 0.491 17 K N 0.463 120.896 120.400 0.056 0.000 2.097 17 K HA -0.083 4.237 4.320 0.000 0.000 0.205 17 K C 2.124 178.752 176.600 0.046 0.000 1.050 17 K CA 1.294 57.624 56.287 0.071 0.000 0.938 17 K CB 0.005 32.567 32.500 0.104 0.000 0.718 17 K HN 0.102 nan 8.250 nan 0.000 0.442 18 S N 0.352 116.072 115.700 0.032 0.000 2.469 18 S HA -0.142 4.328 4.470 0.000 0.000 0.238 18 S C 1.424 176.033 174.600 0.016 0.000 0.998 18 S CA 1.374 59.587 58.200 0.021 0.000 0.957 18 S CB -0.032 63.175 63.200 0.012 0.000 0.764 18 S HN 0.204 nan 8.310 nan 0.000 0.514 19 E N 1.091 121.301 120.200 0.017 0.000 2.094 19 E HA 0.109 4.459 4.350 0.000 0.000 0.193 19 E C 2.087 178.697 176.600 0.017 0.000 0.950 19 E CA 0.943 57.351 56.400 0.013 0.000 0.842 19 E CB -0.217 29.489 29.700 0.010 0.000 0.816 19 E HN 0.721 nan 8.360 nan 0.000 0.465 20 Q N 0.051 119.866 119.800 0.026 0.000 2.365 20 Q HA 0.214 4.554 4.340 0.000 0.000 0.203 20 Q C -0.392 175.627 176.000 0.031 0.000 0.929 20 Q CA 0.069 55.889 55.803 0.029 0.000 0.948 20 Q CB 0.958 29.720 28.738 0.040 0.000 1.043 20 Q HN -0.036 nan 8.270 nan 0.000 0.505 21 V N 0.936 120.869 119.914 0.031 0.000 2.680 21 V HA 0.387 4.507 4.120 0.000 0.000 0.309 21 V C -0.751 175.353 176.094 0.017 0.000 1.052 21 V CA -0.895 61.423 62.300 0.030 0.000 0.908 21 V CB 2.265 34.116 31.823 0.047 0.000 1.001 21 V HN 0.034 nan 8.190 nan 0.000 0.431 22 K N 3.215 123.619 120.400 0.007 0.000 2.318 22 K HA 0.603 4.923 4.320 0.000 0.000 0.249 22 K C -0.893 175.706 176.600 -0.003 0.000 0.942 22 K CA -0.690 55.596 56.287 -0.002 0.000 0.808 22 K CB 1.682 34.174 32.500 -0.013 0.000 1.189 22 K HN 0.554 nan 8.250 nan 0.000 0.428 23 K N 4.829 125.228 120.400 -0.003 0.000 2.293 23 K HA 0.369 4.689 4.320 0.000 0.000 0.267 23 K C -0.395 176.198 176.600 -0.011 0.000 1.010 23 K CA -0.609 55.676 56.287 -0.003 0.000 0.875 23 K CB 0.713 33.215 32.500 0.003 0.000 1.106 23 K HN 0.579 nan 8.250 nan 0.000 0.450 24 I N -1.242 119.317 120.570 -0.018 0.000 2.797 24 I HA 0.445 4.615 4.170 0.000 0.000 0.307 24 I C -0.305 175.800 176.117 -0.021 0.000 1.033 24 I CA -0.802 60.483 61.300 -0.025 0.000 1.071 24 I CB 2.115 40.090 38.000 -0.041 0.000 1.255 24 I HN 0.200 nan 8.210 nan 0.000 0.445 25 T N 3.968 118.510 114.554 -0.020 0.000 2.771 25 T HA 0.477 4.827 4.350 0.000 0.000 0.291 25 T C -0.176 174.512 174.700 -0.020 0.000 0.954 25 T CA -0.306 61.784 62.100 -0.016 0.000 1.045 25 T CB 1.164 70.024 68.868 -0.013 0.000 0.917 25 T HN 0.394 nan 8.240 nan 0.000 0.484 26 V N 3.375 123.280 119.914 -0.016 0.000 2.448 26 V HA 0.363 4.483 4.120 0.000 0.000 0.295 26 V C 0.182 176.271 176.094 -0.009 0.000 1.025 26 V CA -0.852 61.438 62.300 -0.017 0.000 0.859 26 V CB 2.059 33.871 31.823 -0.018 0.000 0.988 26 V HN 0.900 nan 8.190 nan 0.000 0.431 27 S N 5.403 121.097 115.700 -0.009 0.000 2.465 27 S HA 0.619 5.089 4.470 0.000 0.000 0.279 27 S C -0.365 174.234 174.600 -0.000 0.000 1.201 27 S CA -0.135 58.062 58.200 -0.004 0.000 1.053 27 S CB 0.368 63.565 63.200 -0.004 0.000 0.953 27 S HN 0.635 nan 8.310 nan 0.000 0.488 28 I N 5.150 125.721 120.570 0.002 0.000 2.499 28 I HA 0.426 4.596 4.170 0.000 0.000 0.288 28 I C -2.540 173.581 176.117 0.007 0.000 1.048 28 I CA -2.575 58.728 61.300 0.006 0.000 1.062 28 I CB 1.918 39.922 38.000 0.007 0.000 1.238 28 I HN 0.377 nan 8.210 nan 0.000 0.426 29 P HA 0.189 nan 4.420 nan 0.000 0.267 29 P C 0.811 178.116 177.300 0.008 0.000 1.205 29 P CA -0.240 62.864 63.100 0.008 0.000 0.765 29 P CB 0.827 32.532 31.700 0.009 0.000 0.828 30 L N 2.156 123.383 121.223 0.007 0.000 2.054 30 L HA -0.317 4.023 4.340 0.000 0.000 0.220 30 L C 2.443 179.317 176.870 0.007 0.000 1.081 30 L CA 2.052 56.896 54.840 0.007 0.000 0.780 30 L CB -0.587 41.475 42.059 0.005 0.000 0.893 30 L HN 0.528 nan 8.230 nan 0.000 0.438 31 K N -0.199 120.206 120.400 0.008 0.000 2.063 31 K HA -0.194 4.126 4.320 0.000 0.000 0.208 31 K C 1.895 178.501 176.600 0.010 0.000 1.048 31 K CA 2.053 58.344 56.287 0.008 0.000 0.928 31 K CB -0.071 32.434 32.500 0.008 0.000 0.713 31 K HN 0.195 nan 8.250 nan 0.000 0.442 32 V N 1.515 121.436 119.914 0.012 0.000 2.379 32 V HA -0.212 3.908 4.120 0.000 0.000 0.245 32 V C 2.330 178.432 176.094 0.014 0.000 1.044 32 V CA 1.307 63.615 62.300 0.014 0.000 1.036 32 V CB -0.500 31.333 31.823 0.017 0.000 0.664 32 V HN 0.337 nan 8.190 nan 0.000 0.453 33 L N 0.473 121.703 121.223 0.012 0.000 2.083 33 L HA -0.143 4.197 4.340 0.000 0.000 0.209 33 L C 2.397 179.274 176.870 0.011 0.000 1.083 33 L CA 1.978 56.825 54.840 0.012 0.000 0.752 33 L CB -0.849 41.216 42.059 0.010 0.000 0.899 33 L HN 0.203 nan 8.230 nan 0.000 0.433 34 K N 0.096 120.502 120.400 0.010 0.000 2.009 34 K HA -0.204 4.116 4.320 0.000 0.000 0.210 34 K C 2.137 178.743 176.600 0.009 0.000 1.049 34 K CA 2.374 58.666 56.287 0.009 0.000 0.929 34 K CB -0.448 32.056 32.500 0.007 0.000 0.714 34 K HN 0.451 nan 8.250 nan 0.000 0.440 35 I N 1.384 121.961 120.570 0.010 0.000 2.208 35 I HA -0.316 3.854 4.170 0.000 0.000 0.245 35 I C 2.531 178.656 176.117 0.013 0.000 1.097 35 I CA 0.849 62.156 61.300 0.011 0.000 1.363 35 I CB -0.309 37.698 38.000 0.012 0.000 1.051 35 I HN 0.194 nan 8.210 nan 0.000 0.413 36 L N 0.152 121.385 121.223 0.016 0.000 2.027 36 L HA -0.155 4.185 4.340 0.000 0.000 0.206 36 L C 2.416 179.297 176.870 0.018 0.000 1.074 36 L CA 2.074 56.925 54.840 0.019 0.000 0.745 36 L CB -0.814 41.258 42.059 0.022 0.000 0.898 36 L HN 0.113 nan 8.230 nan 0.000 0.433 37 T N -0.586 113.977 114.554 0.015 0.000 2.867 37 T HA -0.121 4.229 4.350 0.000 0.000 0.268 37 T C 1.399 176.105 174.700 0.011 0.000 1.057 37 T CA 1.352 63.460 62.100 0.013 0.000 1.136 37 T CB -0.343 68.532 68.868 0.011 0.000 0.874 37 T HN 0.380 nan 8.240 nan 0.000 0.466 38 D N 0.772 121.178 120.400 0.010 0.000 2.183 38 D HA -0.044 4.596 4.640 0.000 0.000 0.203 38 D C 2.194 178.499 176.300 0.008 0.000 0.969 38 D CA 0.799 54.803 54.000 0.007 0.000 0.842 38 D CB -0.171 40.633 40.800 0.006 0.000 0.957 38 D HN 0.369 nan 8.370 nan 0.000 0.484 39 E N 0.840 121.046 120.200 0.011 0.000 2.152 39 E HA -0.093 4.257 4.350 0.000 0.000 0.192 39 E C 1.975 178.584 176.600 0.015 0.000 0.983 39 E CA 0.674 57.081 56.400 0.012 0.000 0.818 39 E CB 0.048 29.756 29.700 0.013 0.000 0.758 39 E HN 0.098 nan 8.360 nan 0.000 0.467 40 R N -0.518 119.992 120.500 0.017 0.000 2.075 40 R HA -0.090 4.250 4.340 0.000 0.000 0.232 40 R C 1.905 178.212 176.300 0.011 0.000 1.126 40 R CA 1.861 57.972 56.100 0.019 0.000 0.963 40 R CB -0.488 29.824 30.300 0.020 0.000 0.858 40 R HN 0.179 nan 8.270 nan 0.000 0.435 41 T N 0.735 115.294 114.554 0.008 0.000 2.720 41 T HA -0.182 4.168 4.350 0.000 0.000 0.268 41 T C 1.748 176.449 174.700 0.002 0.000 1.037 41 T CA 1.600 63.702 62.100 0.004 0.000 1.144 41 T CB -0.239 68.631 68.868 0.003 0.000 0.864 41 T HN 0.333 nan 8.240 nan 0.000 0.444 42 R N 0.753 121.255 120.500 0.003 0.000 2.070 42 R HA -0.055 4.285 4.340 0.000 0.000 0.233 42 R C 2.643 178.943 176.300 -0.000 0.000 1.137 42 R CA 1.365 57.466 56.100 0.001 0.000 0.945 42 R CB -0.097 30.205 30.300 0.002 0.000 0.845 42 R HN 0.316 nan 8.270 nan 0.000 0.430 43 R N 0.405 120.907 120.500 0.004 0.000 2.103 43 R HA -0.160 4.180 4.340 0.000 0.000 0.242 43 R C 2.402 178.697 176.300 -0.009 0.000 1.142 43 R CA 1.905 58.006 56.100 0.002 0.000 0.960 43 R CB -0.209 30.099 30.300 0.013 0.000 0.858 43 R HN 0.265 nan 8.270 nan 0.000 0.439 44 K N 0.208 120.603 120.400 -0.008 0.000 2.002 44 K HA -0.113 4.207 4.320 0.000 0.000 0.209 44 K C 2.143 178.734 176.600 -0.015 0.000 1.048 44 K CA 1.424 57.702 56.287 -0.015 0.000 0.930 44 K CB -0.292 32.202 32.500 -0.011 0.000 0.714 44 K HN -0.024 nan 8.250 nan 0.000 0.438 45 V N 2.080 121.988 119.914 -0.010 0.000 2.324 45 V HA -0.284 3.836 4.120 0.000 0.000 0.250 45 V C 0.995 177.082 176.094 -0.011 0.000 1.060 45 V CA 1.994 64.288 62.300 -0.009 0.000 1.042 45 V CB -0.601 31.218 31.823 -0.006 0.000 0.650 45 V HN 0.384 nan 8.190 nan 0.000 0.450 46 N N 0.147 118.840 118.700 -0.011 0.000 2.362 46 N HA 0.104 4.844 4.740 0.000 0.000 0.204 46 N C 0.250 175.749 175.510 -0.018 0.000 1.166 46 N CA -0.000 53.042 53.050 -0.013 0.000 0.831 46 N CB -0.195 38.286 38.487 -0.010 0.000 1.008 46 N HN 0.365 nan 8.380 nan 0.000 0.472 47 N N 0.776 119.462 118.700 -0.023 0.000 2.705 47 N HA -0.183 4.557 4.740 0.000 0.000 0.255 47 N C -1.067 174.418 175.510 -0.042 0.000 1.008 47 N CA 0.685 53.715 53.050 -0.033 0.000 0.742 47 N CB -0.815 37.654 38.487 -0.030 0.000 0.906 47 N HN 0.383 nan 8.380 nan 0.000 0.541 48 L N 0.583 121.781 121.223 -0.041 0.000 2.352 48 L HA 0.442 4.782 4.340 0.000 0.000 0.269 48 L C 1.209 178.024 176.870 -0.092 0.000 1.034 48 L CA -0.820 53.990 54.840 -0.048 0.000 0.806 48 L CB 1.109 43.157 42.059 -0.018 0.000 1.244 48 L HN 0.007 nan 8.230 nan 0.000 0.447 49 R N 0.115 120.524 120.500 -0.152 0.000 2.637 49 R HA 0.250 4.590 4.340 0.000 0.000 0.269 49 R C -0.260 175.862 176.300 -0.297 0.000 1.089 49 R CA -0.683 55.205 56.100 -0.353 0.000 1.177 49 R CB 0.103 30.043 30.300 -0.601 0.000 1.091 49 R HN 0.608 nan 8.270 nan 0.000 0.540 50 H N -1.737 117.242 119.070 -0.151 0.000 2.770 50 H HA -0.152 4.404 4.556 0.000 0.000 0.309 50 H C -0.507 174.795 175.328 -0.044 0.000 1.206 50 H CA 0.528 56.492 56.048 -0.141 0.000 1.147 50 H CB -1.713 27.941 29.762 -0.179 0.000 1.422 50 H HN 0.760 nan 8.280 nan 0.000 0.420 51 A N 1.378 124.202 122.820 0.006 0.000 3.077 51 A HA 0.413 4.733 4.320 0.000 0.000 0.255 51 A C 1.071 178.669 177.584 0.024 0.000 1.728 51 A CA 0.601 52.647 52.037 0.015 0.000 1.383 51 A CB -0.230 18.760 19.000 -0.016 0.000 1.097 51 A HN 0.502 nan 8.150 nan 0.000 0.634 52 T N -3.565 111.020 114.554 0.053 0.000 2.903 52 T HA 0.373 4.723 4.350 0.000 0.000 0.299 52 T C 0.565 175.299 174.700 0.057 0.000 1.093 52 T CA -0.779 61.349 62.100 0.048 0.000 1.002 52 T CB 1.164 70.063 68.868 0.052 0.000 1.127 52 T HN 0.073 nan 8.240 nan 0.000 0.488 53 N N 1.084 119.810 118.700 0.043 0.000 2.120 53 N HA -0.066 4.674 4.740 0.000 0.000 0.188 53 N C 2.077 177.617 175.510 0.050 0.000 1.024 53 N CA 1.517 54.591 53.050 0.041 0.000 0.852 53 N CB -0.688 37.816 38.487 0.028 0.000 1.003 53 N HN 0.653 nan 8.380 nan 0.000 0.424 54 S N 0.958 116.688 115.700 0.051 0.000 2.353 54 S HA -0.149 4.321 4.470 0.000 0.000 0.222 54 S C 1.809 176.458 174.600 0.083 0.000 1.035 54 S CA 1.175 59.408 58.200 0.056 0.000 1.025 54 S CB -0.310 62.924 63.200 0.055 0.000 0.902 54 S HN 0.427 nan 8.310 nan 0.000 0.440 55 E N 0.688 120.960 120.200 0.121 0.000 2.110 55 E HA -0.066 4.284 4.350 0.000 0.000 0.193 55 E C 2.061 178.747 176.600 0.144 0.000 0.988 55 E CA 0.744 57.259 56.400 0.191 0.000 0.804 55 E CB -0.225 29.636 29.700 0.269 0.000 0.745 55 E HN 0.377 nan 8.360 nan 0.000 0.458 56 L N 0.440 121.728 121.223 0.108 0.000 2.046 56 L HA -0.223 4.117 4.340 0.000 0.000 0.208 56 L C 2.332 179.241 176.870 0.065 0.000 1.077 56 L CA 0.971 55.858 54.840 0.078 0.000 0.747 56 L CB -0.264 41.832 42.059 0.061 0.000 0.896 56 L HN 0.209 nan 8.230 nan 0.000 0.432 57 L N -1.557 119.704 121.223 0.064 0.000 2.093 57 L HA -0.235 4.105 4.340 0.000 0.000 0.208 57 L C 2.660 179.579 176.870 0.082 0.000 1.085 57 L CA 0.945 55.824 54.840 0.065 0.000 0.755 57 L CB -0.573 41.511 42.059 0.043 0.000 0.904 57 L HN 0.406 nan 8.230 nan 0.000 0.435 58 C N -0.000 119.335 119.300 0.059 0.000 2.446 58 C HA -0.116 4.344 4.460 0.000 0.000 0.277 58 C C 2.631 177.635 174.990 0.023 0.000 1.275 58 C CA 0.538 59.583 59.018 0.044 0.000 1.727 58 C CB -0.669 27.071 27.740 0.001 0.000 2.010 58 C HN 0.518 nan 8.230 nan 0.000 0.486 59 E N 1.274 121.462 120.200 -0.021 0.000 2.051 59 E HA -0.170 4.180 4.350 0.000 0.000 0.192 59 E C 2.387 178.993 176.600 0.011 0.000 0.991 59 E CA 1.417 57.777 56.400 -0.066 0.000 0.799 59 E CB -0.316 29.359 29.700 -0.043 0.000 0.748 59 E HN 0.651 nan 8.360 nan 0.000 0.449 60 A N 1.134 123.990 122.820 0.059 0.000 1.883 60 A HA -0.218 4.102 4.320 0.000 0.000 0.217 60 A C 2.032 179.695 177.584 0.132 0.000 1.186 60 A CA 1.370 53.470 52.037 0.104 0.000 0.624 60 A CB -0.801 18.259 19.000 0.100 0.000 0.822 60 A HN 0.336 nan 8.150 nan 0.000 0.444 61 F N 0.556 120.520 119.950 0.023 0.000 2.102 61 F HA -0.130 4.397 4.527 0.000 0.000 0.298 61 F C 1.948 177.773 175.800 0.042 0.000 1.105 61 F CA 1.751 59.764 58.000 0.023 0.000 1.239 61 F CB -0.322 38.668 39.000 -0.017 0.000 0.991 61 F HN 0.136 nan 8.300 nan 0.000 0.474 62 L N -0.504 120.671 121.223 -0.080 0.000 2.083 62 L HA -0.243 4.097 4.340 0.000 0.000 0.209 62 L C 2.556 179.328 176.870 -0.162 0.000 1.083 62 L CA 1.712 56.461 54.840 -0.153 0.000 0.752 62 L CB -1.086 40.921 42.059 -0.087 0.000 0.899 62 L HN 0.295 nan 8.230 nan 0.000 0.433 63 H N 0.292 119.243 119.070 -0.199 0.000 2.321 63 H HA -0.151 4.405 4.556 0.000 0.000 0.300 63 H C 2.108 177.319 175.328 -0.195 0.000 1.087 63 H CA 1.725 57.648 56.048 -0.209 0.000 1.319 63 H CB 0.005 29.669 29.762 -0.164 0.000 1.379 63 H HN 0.247 nan 8.280 nan 0.000 0.501 64 A N -0.146 122.460 122.820 -0.356 0.000 1.877 64 A HA -0.119 4.201 4.320 0.000 0.000 0.216 64 A C 2.410 179.784 177.584 -0.350 0.000 1.186 64 A CA 1.497 53.312 52.037 -0.370 0.000 0.620 64 A CB -1.227 17.662 19.000 -0.185 0.000 0.822 64 A HN 0.533 nan 8.150 nan 0.000 0.443 65 F N 1.240 120.840 119.950 -0.584 0.000 2.098 65 F HA -0.112 4.415 4.527 0.000 0.000 0.294 65 F C 2.794 178.426 175.800 -0.280 0.000 1.107 65 F CA 2.358 60.060 58.000 -0.497 0.000 1.234 65 F CB -0.311 38.231 39.000 -0.763 0.000 1.002 65 F HN 0.333 nan 8.300 nan 0.000 0.472 66 T N -3.374 111.098 114.554 -0.136 0.000 3.044 66 T HA 0.301 4.651 4.350 0.000 0.000 0.255 66 T C 1.750 176.404 174.700 -0.076 0.000 1.073 66 T CA 0.727 62.797 62.100 -0.050 0.000 1.125 66 T CB -0.045 68.900 68.868 0.129 0.000 0.908 66 T HN 0.618 nan 8.240 nan 0.000 0.480 67 G N 1.867 110.510 108.800 -0.261 0.000 2.175 67 G HA2 -0.268 3.692 3.960 0.000 0.000 0.244 67 G HA3 -0.268 3.692 3.960 0.000 0.000 0.244 67 G C -0.019 174.619 174.900 -0.437 0.000 0.982 67 G CA 0.144 45.056 45.100 -0.313 0.000 0.641 67 G HN 1.087 nan 8.290 nan 0.000 0.527 68 Q N 0.634 120.009 119.800 -0.709 0.000 2.337 68 Q HA 0.492 4.832 4.340 0.000 0.000 0.270 68 Q C -2.499 173.176 176.000 -0.541 0.000 1.002 68 Q CA -1.489 53.504 55.803 -1.350 0.000 0.888 68 Q CB 0.637 28.722 28.738 -1.088 0.000 1.222 68 Q HN 0.230 nan 8.270 nan 0.000 0.400 69 P HA -0.054 nan 4.420 nan 0.000 0.265 69 P C -0.657 176.491 177.300 -0.253 0.000 1.187 69 P CA 0.239 63.167 63.100 -0.287 0.000 0.766 69 P CB 0.447 31.988 31.700 -0.265 0.000 0.820 70 L N 4.646 125.674 121.223 -0.325 0.000 2.456 70 L HA 0.413 4.753 4.340 0.000 0.000 0.257 70 L C -1.699 175.081 176.870 -0.149 0.000 1.162 70 L CA -1.819 52.858 54.840 -0.272 0.000 0.808 70 L CB 0.139 41.968 42.059 -0.383 0.000 1.136 70 L HN 0.306 nan 8.230 nan 0.000 0.466 71 P HA 0.204 nan 4.420 nan 0.000 0.288 71 P C -1.717 175.566 177.300 -0.028 0.000 1.267 71 P CA -0.606 62.478 63.100 -0.028 0.000 0.815 71 P CB 1.180 32.905 31.700 0.042 0.000 0.989 72 D N 0.675 121.061 120.400 -0.024 0.000 2.432 72 D HA 0.105 4.745 4.640 0.000 0.000 0.258 72 D C 0.554 176.853 176.300 -0.000 0.000 1.146 72 D CA -0.383 53.605 54.000 -0.020 0.000 1.015 72 D CB 0.045 40.830 40.800 -0.025 0.000 1.107 72 D HN 0.083 nan 8.370 nan 0.000 0.529 73 D N -0.069 120.330 120.400 -0.002 0.000 2.149 73 D HA -0.199 4.441 4.640 0.000 0.000 0.194 73 D C 1.957 178.260 176.300 0.005 0.000 1.001 73 D CA 2.431 56.433 54.000 0.004 0.000 0.849 73 D CB -0.644 40.154 40.800 -0.002 0.000 0.939 73 D HN 0.562 nan 8.370 nan 0.000 0.449 74 A N 1.041 123.861 122.820 0.001 0.000 1.902 74 A HA -0.202 4.118 4.320 0.000 0.000 0.217 74 A C 1.822 179.411 177.584 0.009 0.000 1.181 74 A CA 1.796 53.834 52.037 0.002 0.000 0.623 74 A CB -0.427 18.573 19.000 -0.002 0.000 0.818 74 A HN 0.063 nan 8.150 nan 0.000 0.443 75 D N 0.015 120.423 120.400 0.013 0.000 2.178 75 D HA -0.086 4.554 4.640 0.000 0.000 0.201 75 D C 1.521 177.856 176.300 0.057 0.000 0.980 75 D CA 0.802 54.818 54.000 0.026 0.000 0.842 75 D CB -0.264 40.547 40.800 0.018 0.000 0.948 75 D HN 0.448 nan 8.370 nan 0.000 0.472 76 L N 0.221 121.477 121.223 0.056 0.000 2.675 76 L HA 0.064 4.404 4.340 0.000 0.000 0.239 76 L C 1.908 178.779 176.870 0.002 0.000 1.151 76 L CA 0.321 55.204 54.840 0.071 0.000 0.905 76 L CB 0.050 42.147 42.059 0.063 0.000 1.057 76 L HN -0.113 nan 8.230 nan 0.000 0.435 77 R N -0.843 119.657 120.500 0.001 0.000 2.394 77 R HA 0.149 4.489 4.340 0.000 0.000 0.220 77 R C 0.340 176.631 176.300 -0.014 0.000 0.887 77 R CA -0.175 55.912 56.100 -0.022 0.000 1.034 77 R CB 0.678 30.969 30.300 -0.014 0.000 1.179 77 R HN 0.215 nan 8.270 nan 0.000 0.561 78 K N 1.576 121.983 120.400 0.011 0.000 2.258 78 K HA 0.071 4.391 4.320 0.000 0.000 0.264 78 K C 0.227 176.846 176.600 0.032 0.000 1.007 78 K CA -0.033 56.269 56.287 0.025 0.000 0.941 78 K CB 0.676 33.199 32.500 0.039 0.000 0.966 78 K HN -0.070 nan 8.250 nan 0.000 0.480 79 E N 1.389 121.613 120.200 0.041 0.000 2.351 79 E HA 0.010 4.360 4.350 0.000 0.000 0.255 79 E C 0.980 177.648 176.600 0.114 0.000 1.188 79 E CA -0.134 56.297 56.400 0.052 0.000 0.940 79 E CB 0.590 30.318 29.700 0.047 0.000 1.094 79 E HN 0.482 nan 8.360 nan 0.000 0.474 80 R N 0.455 121.037 120.500 0.137 0.000 2.148 80 R HA -0.076 4.264 4.340 0.000 0.000 0.227 80 R C 1.797 178.263 176.300 0.275 0.000 1.103 80 R CA 1.434 57.675 56.100 0.235 0.000 0.983 80 R CB -0.195 30.237 30.300 0.221 0.000 0.874 80 R HN 0.279 nan 8.270 nan 0.000 0.451 81 S N -0.242 115.565 115.700 0.178 0.000 2.465 81 S HA -0.133 4.337 4.470 0.000 0.000 0.241 81 S C 0.117 174.835 174.600 0.196 0.000 1.000 81 S CA 1.520 59.814 58.200 0.156 0.000 0.964 81 S CB -0.123 63.134 63.200 0.094 0.000 0.763 81 S HN 0.505 nan 8.310 nan 0.000 0.512 82 D N -0.281 120.236 120.400 0.195 0.000 3.285 82 D HA 0.064 4.704 4.640 0.000 0.000 0.273 82 D C 0.631 176.987 176.300 0.092 0.000 1.295 82 D CA -0.170 53.921 54.000 0.152 0.000 0.762 82 D CB 0.140 40.996 40.800 0.093 0.000 1.379 82 D HN 0.312 nan 8.370 nan 0.000 0.612 83 E N 0.592 120.846 120.200 0.089 0.000 2.230 83 E HA 0.036 4.386 4.350 0.000 0.000 0.192 83 E C 0.473 176.980 176.600 -0.156 0.000 0.987 83 E CA 0.058 56.474 56.400 0.027 0.000 0.841 83 E CB 0.241 30.026 29.700 0.142 0.000 0.783 83 E HN 0.390 nan 8.360 nan 0.000 0.481 84 I N 3.730 124.043 120.570 -0.428 0.000 2.828 84 I HA -0.002 4.168 4.170 0.000 0.000 0.292 84 I C -2.045 173.907 176.117 -0.274 0.000 1.206 84 I CA -1.607 59.310 61.300 -0.640 0.000 1.420 84 I CB -0.049 37.543 38.000 -0.680 0.000 1.368 84 I HN -0.044 nan 8.210 nan 0.000 0.556 85 P HA -0.059 nan 4.420 nan 0.000 0.262 85 P C 0.568 177.818 177.300 -0.083 0.000 1.182 85 P CA 0.101 63.141 63.100 -0.100 0.000 0.761 85 P CB 0.454 32.099 31.700 -0.092 0.000 0.795 86 E N 3.263 123.434 120.200 -0.048 0.000 2.108 86 E HA -0.276 4.074 4.350 0.000 0.000 0.203 86 E C 2.018 178.606 176.600 -0.020 0.000 1.022 86 E CA 2.209 58.593 56.400 -0.027 0.000 0.823 86 E CB -0.905 28.785 29.700 -0.016 0.000 0.744 86 E HN 0.539 nan 8.360 nan 0.000 0.456 87 A N 1.034 123.836 122.820 -0.030 0.000 1.940 87 A HA -0.141 4.179 4.320 0.000 0.000 0.219 87 A C 2.384 179.972 177.584 0.006 0.000 1.176 87 A CA 2.402 54.427 52.037 -0.020 0.000 0.631 87 A CB -0.536 18.437 19.000 -0.045 0.000 0.814 87 A HN 0.292 nan 8.150 nan 0.000 0.446 88 A N -0.674 122.133 122.820 -0.023 0.000 1.970 88 A HA -0.038 4.282 4.320 0.000 0.000 0.216 88 A C 2.079 179.774 177.584 0.186 0.000 1.170 88 A CA 1.483 53.562 52.037 0.070 0.000 0.645 88 A CB -0.303 18.627 19.000 -0.117 0.000 0.816 88 A HN 0.521 nan 8.150 nan 0.000 0.447 89 K N -0.468 119.960 120.400 0.047 0.000 2.097 89 K HA -0.170 4.150 4.320 0.000 0.000 0.205 89 K C 2.058 178.681 176.600 0.039 0.000 1.050 89 K CA 1.561 57.864 56.287 0.028 0.000 0.938 89 K CB -0.071 32.428 32.500 -0.002 0.000 0.718 89 K HN 0.606 nan 8.250 nan 0.000 0.442 90 E N 1.245 121.470 120.200 0.042 0.000 2.017 90 E HA -0.166 4.184 4.350 0.000 0.000 0.193 90 E C 1.849 178.476 176.600 0.044 0.000 0.997 90 E CA 1.238 57.659 56.400 0.034 0.000 0.804 90 E CB -0.071 29.647 29.700 0.029 0.000 0.757 90 E HN 0.178 nan 8.360 nan 0.000 0.448 91 I N 0.144 120.770 120.570 0.094 0.000 2.127 91 I HA -0.355 3.815 4.170 0.000 0.000 0.241 91 I C 2.581 178.706 176.117 0.014 0.000 1.075 91 I CA 1.401 62.766 61.300 0.108 0.000 1.334 91 I CB -0.285 37.880 38.000 0.276 0.000 1.040 91 I HN 0.280 nan 8.210 nan 0.000 0.405 92 M N -0.292 119.306 119.600 -0.004 0.000 2.073 92 M HA -0.281 4.199 4.480 0.000 0.000 0.258 92 M C 2.516 178.743 176.300 -0.122 0.000 1.070 92 M CA 1.956 57.140 55.300 -0.193 0.000 1.103 92 M CB -0.517 31.968 32.600 -0.192 0.000 1.321 92 M HN 0.100 nan 8.290 nan 0.000 0.405 93 R N 0.072 120.542 120.500 -0.050 0.000 2.103 93 R HA -0.183 4.157 4.340 0.000 0.000 0.242 93 R C 1.838 178.118 176.300 -0.033 0.000 1.142 93 R CA 1.648 57.731 56.100 -0.029 0.000 0.960 93 R CB -0.345 29.952 30.300 -0.004 0.000 0.858 93 R HN 0.500 nan 8.270 nan 0.000 0.439 94 E N -0.410 119.773 120.200 -0.029 0.000 2.418 94 E HA -0.094 4.256 4.350 0.000 0.000 0.197 94 E C 1.222 177.794 176.600 -0.046 0.000 1.026 94 E CA 0.718 57.102 56.400 -0.026 0.000 0.862 94 E CB 0.199 29.893 29.700 -0.010 0.000 0.799 94 E HN 0.319 nan 8.360 nan 0.000 0.518 95 M N -1.188 118.364 119.600 -0.079 0.000 2.356 95 M HA 0.211 4.691 4.480 0.000 0.000 0.262 95 M C 0.855 177.099 176.300 -0.093 0.000 1.097 95 M CA 0.209 55.448 55.300 -0.102 0.000 0.991 95 M CB 1.321 33.818 32.600 -0.173 0.000 1.450 95 M HN 0.209 nan 8.290 nan 0.000 0.495 96 G N 1.804 110.563 108.800 -0.068 0.000 2.157 96 G HA2 -0.229 3.731 3.960 0.000 0.000 0.248 96 G HA3 -0.229 3.731 3.960 0.000 0.000 0.248 96 G C -0.018 174.854 174.900 -0.047 0.000 0.979 96 G CA -0.310 44.763 45.100 -0.046 0.000 0.650 96 G HN 0.462 nan 8.290 nan 0.000 0.529 97 I N 1.194 121.710 120.570 -0.090 0.000 2.312 97 I HA 0.217 4.388 4.170 0.000 0.000 0.290 97 I C 0.516 176.612 176.117 -0.034 0.000 1.008 97 I CA -0.573 60.672 61.300 -0.091 0.000 1.226 97 I CB 1.394 39.229 38.000 -0.276 0.000 1.371 97 I HN 0.217 nan 8.210 nan 0.000 0.468 98 N N 8.678 127.408 118.700 0.049 0.000 2.399 98 N HA 0.161 4.901 4.740 0.000 0.000 0.259 98 N C -1.518 174.071 175.510 0.132 0.000 1.160 98 N CA -1.436 51.660 53.050 0.075 0.000 0.946 98 N CB 1.055 39.595 38.487 0.088 0.000 1.156 98 N HN 0.361 nan 8.380 nan 0.000 0.489 99 P HA -0.142 nan 4.420 nan 0.000 0.220 99 P C 0.219 177.641 177.300 0.204 0.000 1.148 99 P CA 1.153 64.338 63.100 0.142 0.000 0.803 99 P CB 0.315 32.050 31.700 0.058 0.000 0.782 100 E N -0.688 119.599 120.200 0.146 0.000 2.347 100 E HA -0.025 4.325 4.350 0.000 0.000 0.196 100 E C 1.347 178.031 176.600 0.140 0.000 1.008 100 E CA 1.031 57.510 56.400 0.132 0.000 0.852 100 E CB -0.659 29.093 29.700 0.086 0.000 0.783 100 E HN 0.285 nan 8.360 nan 0.000 0.505 101 T N -0.216 114.440 114.554 0.170 0.000 2.990 101 T HA -0.013 4.337 4.350 0.000 0.000 0.249 101 T C 0.283 175.097 174.700 0.189 0.000 1.039 101 T CA -0.465 61.721 62.100 0.142 0.000 1.036 101 T CB 0.209 69.149 68.868 0.121 0.000 0.994 101 T HN 0.268 nan 8.240 nan 0.000 0.489 102 W N 4.051 125.408 121.300 0.095 0.000 2.417 102 W HA 0.037 4.697 4.660 0.000 0.000 0.332 102 W C -0.693 175.916 176.519 0.151 0.000 1.413 102 W CA 0.145 57.577 57.345 0.145 0.000 1.299 102 W CB 0.371 29.957 29.460 0.210 0.000 1.304 102 W HN 0.052 nan 8.180 nan 0.000 0.565 103 E N 6.248 126.095 120.200 -0.590 0.000 2.289 103 E HA 0.119 4.469 4.350 0.000 0.000 0.278 103 E C -0.603 175.713 176.600 -0.474 0.000 1.032 103 E CA -0.013 56.076 56.400 -0.518 0.000 0.854 103 E CB 0.997 30.427 29.700 -0.449 0.000 1.046 103 E HN 0.436 nan 8.360 nan 0.000 0.409 104 Y N 0.000 120.250 120.300 -0.083 0.000 2.660 104 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 104 Y CA 0.000 58.163 58.100 0.105 0.000 1.940 104 Y CB 0.000 38.747 38.460 0.479 0.000 1.050 104 Y HN 0.000 nan 8.280 nan 0.000 0.758