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 3bcc_1_G DATA FIRST_RESID 2 DATA SEQUENCE RQFGHLTRVR HLITYSLSPF EQRPFPHYFS KGVPNVWRRL RACILRVAPP DATA SEQUENCE FLAFYLLYTW GTQEFEKSKR KNPAAYVN 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 R HA 0.000 nan 4.340 nan 0.000 0.000 2 R C 0.000 176.241 176.300 -0.099 0.000 0.000 2 R CA 0.000 56.067 56.100 -0.055 0.000 0.000 2 R CB 0.000 30.272 30.300 -0.046 0.000 0.000 3 Q N 1.072 120.826 119.800 -0.075 0.000 2.738 3 Q HA 0.959 5.299 4.340 -0.000 0.000 0.197 3 Q C -0.671 175.296 176.000 -0.055 0.000 1.012 3 Q CA -0.311 55.426 55.803 -0.109 0.000 0.968 3 Q CB 0.648 29.367 28.738 -0.031 0.000 1.590 3 Q HN 1.017 nan 8.270 nan 0.000 0.490 4 F N -0.107 119.842 119.950 -0.002 0.000 2.421 4 F HA 0.596 5.123 4.527 -0.000 0.000 0.337 4 F C 1.351 177.149 175.800 -0.004 0.000 1.105 4 F CA -0.238 57.760 58.000 -0.003 0.000 1.049 4 F CB 1.511 40.509 39.000 -0.002 0.000 1.139 4 F HN 0.931 nan 8.300 nan 0.000 0.479 5 G N 1.091 110.034 108.800 0.238 0.000 2.184 5 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.206 5 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.206 5 G C 0.089 175.033 174.900 0.073 0.000 0.995 5 G CA 0.135 45.291 45.100 0.093 0.000 0.651 5 G HN 1.446 nan 8.290 nan 0.000 0.511 6 H N -0.513 118.614 119.070 0.096 0.000 2.637 6 H HA 0.761 5.317 4.556 -0.000 0.000 0.245 6 H C 1.485 176.849 175.328 0.061 0.000 1.190 6 H CA 0.583 56.666 56.048 0.058 0.000 0.934 6 H CB -0.027 29.761 29.762 0.043 0.000 1.950 6 H HN 0.219 nan 8.280 nan 0.000 0.614 7 L N -0.112 121.161 121.223 0.084 0.000 2.187 7 L HA 0.493 4.833 4.340 -0.000 0.000 0.197 7 L C 1.445 178.341 176.870 0.043 0.000 1.090 7 L CA 2.154 57.040 54.840 0.077 0.000 0.781 7 L CB -0.746 41.394 42.059 0.135 0.000 0.956 7 L HN 0.788 nan 8.230 nan 0.000 0.463 8 T N -0.909 113.664 114.554 0.032 0.000 2.889 8 T HA 0.513 4.863 4.350 -0.000 0.000 0.315 8 T C -0.272 174.424 174.700 -0.006 0.000 1.291 8 T CA -0.614 61.493 62.100 0.011 0.000 1.028 8 T CB 1.410 nan 68.868 nan 0.000 1.235 8 T HN -0.106 nan 8.240 nan 0.000 0.491 9 R N 2.345 122.835 120.500 -0.016 0.000 2.429 9 R HA 0.534 4.874 4.340 -0.000 0.000 0.302 9 R C -1.184 175.088 176.300 -0.046 0.000 1.268 9 R CA -0.101 55.980 56.100 -0.032 0.000 1.090 9 R CB -0.815 29.466 30.300 -0.032 0.000 1.102 9 R HN 0.391 nan 8.270 nan 0.000 0.522 10 V N 5.923 125.805 119.914 -0.052 0.000 2.347 10 V HA 0.459 4.579 4.120 -0.000 0.000 0.280 10 V C 0.249 176.283 176.094 -0.100 0.000 1.021 10 V CA -0.586 61.676 62.300 -0.063 0.000 0.847 10 V CB 1.316 33.112 31.823 -0.045 0.000 0.990 10 V HN 0.644 nan 8.190 nan 0.000 0.444 11 R N 2.796 123.202 120.500 -0.156 0.000 2.494 11 R HA 0.583 4.923 4.340 -0.000 0.000 0.305 11 R C -0.258 175.897 176.300 -0.240 0.000 0.959 11 R CA -0.825 55.089 56.100 -0.310 0.000 0.864 11 R CB 0.999 30.953 30.300 -0.577 0.000 1.159 11 R HN 0.967 nan 8.270 nan 0.000 0.446 12 H N 1.565 120.621 119.070 -0.024 0.000 2.944 12 H HA -0.140 4.415 4.556 -0.000 0.000 0.313 12 H C -1.026 174.283 175.328 -0.031 0.000 1.293 12 H CA -0.097 55.936 56.048 -0.025 0.000 1.173 12 H CB -1.054 28.700 29.762 -0.014 0.000 1.420 12 H HN 0.315 nan 8.280 nan 0.000 0.432 13 L N 1.986 123.240 121.223 0.053 0.000 2.353 13 L HA 0.442 4.782 4.340 -0.000 0.000 0.270 13 L C 0.302 177.134 176.870 -0.064 0.000 1.003 13 L CA -0.535 54.305 54.840 0.000 0.000 0.862 13 L CB 1.258 43.309 42.059 -0.013 0.000 1.221 13 L HN 0.196 nan 8.230 nan 0.000 0.430 14 I N 2.944 123.452 120.570 -0.103 0.000 2.371 14 I HA 0.261 4.431 4.170 -0.000 0.000 0.290 14 I C 0.569 176.446 176.117 -0.400 0.000 1.028 14 I CA -0.058 61.075 61.300 -0.278 0.000 1.345 14 I CB 1.544 39.369 38.000 -0.293 0.000 1.407 14 I HN 0.549 nan 8.210 nan 0.000 0.501 15 T N 2.832 117.110 114.554 -0.460 0.000 2.861 15 T HA 0.635 4.985 4.350 -0.000 0.000 0.287 15 T C -0.990 173.459 174.700 -0.418 0.000 1.003 15 T CA -0.717 61.188 62.100 -0.324 0.000 0.977 15 T CB 1.247 70.039 68.868 -0.126 0.000 0.996 15 T HN 0.287 nan 8.240 nan 0.000 0.448 16 Y N 0.588 120.887 120.300 -0.000 0.000 2.391 16 Y HA 0.735 5.285 4.550 -0.000 0.000 0.341 16 Y C 0.217 176.117 175.900 -0.001 0.000 0.965 16 Y CA -1.017 57.082 58.100 -0.001 0.000 1.067 16 Y CB 2.374 40.834 38.460 0.000 0.000 1.199 16 Y HN 0.834 nan 8.280 nan 0.000 0.450 17 S N 3.135 118.916 115.700 0.135 0.000 2.564 17 S HA 0.764 5.234 4.470 -0.000 0.000 0.274 17 S C -1.164 173.473 174.600 0.062 0.000 1.124 17 S CA -0.962 57.285 58.200 0.078 0.000 0.869 17 S CB 1.591 64.817 63.200 0.043 0.000 1.105 17 S HN 0.512 nan 8.310 nan 0.000 0.472 18 L N 1.147 122.394 121.223 0.040 0.000 2.330 18 L HA 0.639 4.979 4.340 -0.000 0.000 0.271 18 L C 0.615 177.497 176.870 0.021 0.000 1.013 18 L CA -0.936 53.923 54.840 0.032 0.000 0.816 18 L CB 1.623 43.694 42.059 0.020 0.000 1.287 18 L HN 0.674 nan 8.230 nan 0.000 0.435 19 S N 2.147 117.871 115.700 0.039 0.000 2.563 19 S HA 0.093 4.563 4.470 -0.000 0.000 0.284 19 S C -1.180 173.413 174.600 -0.011 0.000 1.331 19 S CA -0.812 57.419 58.200 0.052 0.000 1.047 19 S CB 0.595 63.874 63.200 0.133 0.000 0.859 19 S HN 0.572 nan 8.310 nan 0.000 0.514 20 P HA -0.074 nan 4.420 nan 0.000 0.220 20 P C 0.858 177.971 177.300 -0.312 0.000 1.148 20 P CA 1.229 64.165 63.100 -0.273 0.000 0.803 20 P CB -0.099 31.337 31.700 -0.440 0.000 0.782 21 F N 0.229 120.183 119.950 0.006 0.000 2.558 21 F HA 0.058 4.585 4.527 -0.000 0.000 0.298 21 F C 2.218 178.009 175.800 -0.015 0.000 1.119 21 F CA 0.851 58.853 58.000 0.003 0.000 1.451 21 F CB -0.660 38.346 39.000 0.010 0.000 1.091 21 F HN -0.075 nan 8.300 nan 0.000 0.563 22 E N -0.138 120.133 120.200 0.119 0.000 2.474 22 E HA 0.054 4.404 4.350 -0.000 0.000 0.195 22 E C 0.398 176.993 176.600 -0.007 0.000 1.039 22 E CA -0.060 56.374 56.400 0.058 0.000 0.881 22 E CB 0.214 29.948 29.700 0.055 0.000 0.970 22 E HN 0.534 nan 8.360 nan 0.000 0.486 23 Q N -0.510 119.263 119.800 -0.044 0.000 2.633 23 Q HA 0.463 4.803 4.340 -0.000 0.000 0.292 23 Q C -0.692 175.204 176.000 -0.173 0.000 1.089 23 Q CA -1.244 54.502 55.803 -0.096 0.000 0.811 23 Q CB 1.274 29.968 28.738 -0.074 0.000 1.472 23 Q HN -0.060 nan 8.270 nan 0.000 0.464 24 R N 0.028 120.379 120.500 -0.249 0.000 2.360 24 R HA 0.392 4.732 4.340 -0.000 0.000 0.318 24 R C -2.256 173.901 176.300 -0.239 0.000 0.950 24 R CA -1.726 54.111 56.100 -0.439 0.000 0.837 24 R CB 1.455 31.270 30.300 -0.808 0.000 1.165 24 R HN 0.485 nan 8.270 nan 0.000 0.458 25 P HA -0.140 nan 4.420 nan 0.000 0.217 25 P C 0.866 178.326 177.300 0.266 0.000 1.151 25 P CA 0.726 63.898 63.100 0.120 0.000 0.828 25 P CB -0.009 31.785 31.700 0.157 0.000 0.788 26 F N 1.152 121.108 119.950 0.009 0.000 2.104 26 F HA -0.242 4.285 4.527 -0.000 0.000 0.289 26 F C -0.132 175.736 175.800 0.113 0.000 1.115 26 F CA 2.166 60.196 58.000 0.050 0.000 1.273 26 F CB -2.821 36.235 39.000 0.093 0.000 0.933 26 F HN 0.184 nan 8.300 nan 0.000 0.517 27 P HA -0.234 nan 4.420 nan 0.000 0.299 27 P C -0.613 176.681 177.300 -0.010 0.000 1.940 27 P CA 0.711 63.879 63.100 0.112 0.000 1.740 27 P CB -0.723 31.067 31.700 0.150 0.000 0.302 28 H N 0.348 119.441 119.070 0.038 0.000 2.432 28 H HA 0.373 4.929 4.556 -0.000 0.000 0.226 28 H C -0.155 175.106 175.328 -0.111 0.000 1.634 28 H CA -0.275 55.678 56.048 -0.158 0.000 1.253 28 H CB -1.259 28.445 29.762 -0.098 0.000 1.584 28 H HN 0.257 nan 8.280 nan 0.000 0.545 29 Y N -1.358 119.103 120.300 0.268 0.000 2.379 29 Y HA 0.185 4.735 4.550 -0.000 0.000 0.337 29 Y C 0.641 176.864 175.900 0.538 0.000 1.238 29 Y CA -1.100 57.214 58.100 0.357 0.000 1.405 29 Y CB 0.177 38.856 38.460 0.365 0.000 1.310 29 Y HN 0.199 nan 8.280 nan 0.000 0.569 30 F N -1.426 118.607 119.950 0.138 0.000 2.705 30 F HA -0.372 4.155 4.527 -0.000 0.000 0.413 30 F C 1.485 177.281 175.800 -0.007 0.000 0.588 30 F CA 1.123 59.163 58.000 0.066 0.000 1.187 30 F CB -1.900 37.148 39.000 0.080 0.000 1.737 30 F HN 0.570 nan 8.300 nan 0.000 0.285 31 S N -1.556 114.225 115.700 0.136 0.000 2.877 31 S HA 0.353 4.823 4.470 -0.000 0.000 0.230 31 S C 2.073 176.686 174.600 0.022 0.000 0.999 31 S CA 0.827 59.041 58.200 0.022 0.000 0.866 31 S CB 0.248 63.391 63.200 -0.096 0.000 0.819 31 S HN 0.468 nan 8.310 nan 0.000 0.607 32 K N 1.267 121.702 120.400 0.057 0.000 2.424 32 K HA 0.534 4.854 4.320 -0.000 0.000 0.198 32 K C 1.738 178.397 176.600 0.100 0.000 1.190 32 K CA 0.656 56.980 56.287 0.063 0.000 0.935 32 K CB -1.321 31.215 32.500 0.060 0.000 1.087 32 K HN 0.299 nan 8.250 nan 0.000 0.524 33 G N 1.368 110.258 108.800 0.150 0.000 2.950 33 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.190 33 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.190 33 G C 1.652 176.638 174.900 0.143 0.000 1.458 33 G CA 2.164 47.376 45.100 0.187 0.000 0.800 33 G HN 0.429 nan 8.290 nan 0.000 0.685 34 V N 2.498 122.495 119.914 0.139 0.000 2.277 34 V HA -0.212 3.908 4.120 -0.000 0.000 0.253 34 V C 0.533 176.663 176.094 0.061 0.000 1.067 34 V CA 2.693 65.024 62.300 0.052 0.000 1.047 34 V CB -1.725 30.026 31.823 -0.119 0.000 0.649 34 V HN 0.348 nan 8.190 nan 0.000 0.447 35 P HA -0.181 nan 4.420 nan 0.000 0.216 35 P C 1.574 178.952 177.300 0.130 0.000 1.167 35 P CA 1.830 64.975 63.100 0.076 0.000 0.914 35 P CB -0.196 31.533 31.700 0.049 0.000 0.793 36 N N -0.800 117.959 118.700 0.099 0.000 2.205 36 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 36 N C 1.638 177.202 175.510 0.091 0.000 1.015 36 N CA 1.063 54.166 53.050 0.087 0.000 0.862 36 N CB -0.601 37.926 38.487 0.067 0.000 0.986 36 N HN 0.003 nan 8.380 nan 0.000 0.429 37 V N 0.761 120.741 119.914 0.110 0.000 2.255 37 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 37 V C 2.154 178.326 176.094 0.131 0.000 1.051 37 V CA 1.555 63.919 62.300 0.106 0.000 1.018 37 V CB -0.711 31.182 31.823 0.115 0.000 0.641 37 V HN 0.527 nan 8.190 nan 0.000 0.445 38 W N 1.215 122.508 121.300 -0.012 0.000 2.388 38 W HA -0.151 4.509 4.660 -0.000 0.000 0.294 38 W C 2.604 179.117 176.519 -0.011 0.000 1.212 38 W CA 1.711 59.047 57.345 -0.016 0.000 1.271 38 W CB -0.327 29.117 29.460 -0.026 0.000 1.126 38 W HN 0.156 nan 8.180 nan 0.000 0.535 39 R N 0.738 121.300 120.500 0.103 0.000 2.276 39 R HA -0.202 4.138 4.340 -0.000 0.000 0.243 39 R C 2.098 178.333 176.300 -0.109 0.000 1.161 39 R CA 1.523 57.623 56.100 0.001 0.000 1.007 39 R CB -0.055 30.277 30.300 0.054 0.000 0.867 39 R HN 0.311 nan 8.270 nan 0.000 0.472 40 R N -0.915 119.515 120.500 -0.117 0.000 2.140 40 R HA 0.047 4.387 4.340 -0.000 0.000 0.200 40 R C 2.151 178.330 176.300 -0.203 0.000 1.069 40 R CA -0.154 55.871 56.100 -0.125 0.000 1.088 40 R CB -0.504 29.762 30.300 -0.057 0.000 1.012 40 R HN 0.086 nan 8.270 nan 0.000 0.500 41 L N 2.079 123.158 121.223 -0.241 0.000 2.051 41 L HA -0.120 4.220 4.340 -0.000 0.000 0.214 41 L C 0.841 177.445 176.870 -0.443 0.000 1.076 41 L CA 1.835 56.499 54.840 -0.293 0.000 0.758 41 L CB -0.611 41.268 42.059 -0.300 0.000 0.890 41 L HN 0.058 nan 8.230 nan 0.000 0.433 42 R N -0.767 119.313 120.500 -0.700 0.000 2.296 42 R HA 0.425 4.765 4.340 -0.000 0.000 0.327 42 R C 0.147 176.232 176.300 -0.359 0.000 1.137 42 R CA 0.745 56.457 56.100 -0.647 0.000 1.020 42 R CB 0.183 29.893 30.300 -0.983 0.000 1.110 42 R HN 0.435 nan 8.270 nan 0.000 0.499 43 A N 2.192 124.869 122.820 -0.239 0.000 3.521 43 A HA -0.050 4.270 4.320 -0.000 0.000 0.195 43 A C 0.785 178.292 177.584 -0.128 0.000 1.335 43 A CA -0.152 51.794 52.037 -0.152 0.000 1.205 43 A CB -0.681 18.241 19.000 -0.130 0.000 0.861 43 A HN 0.628 nan 8.150 nan 0.000 0.397 44 C N 0.590 119.806 119.300 -0.140 0.000 3.065 44 C HA 0.468 4.928 4.460 -0.000 0.000 0.285 44 C C 2.753 177.666 174.990 -0.129 0.000 1.257 44 C CA 0.680 59.626 59.018 -0.119 0.000 1.691 44 C CB -0.295 27.383 27.740 -0.104 0.000 2.089 44 C HN 0.812 nan 8.230 nan 0.000 0.630 45 I N 0.705 121.185 120.570 -0.151 0.000 2.151 45 I HA -0.134 4.036 4.170 -0.000 0.000 0.243 45 I C 2.072 178.122 176.117 -0.112 0.000 1.080 45 I CA 2.108 63.327 61.300 -0.135 0.000 1.339 45 I CB -1.184 36.715 38.000 -0.168 0.000 1.039 45 I HN 0.437 nan 8.210 nan 0.000 0.409 46 L N -1.170 119.988 121.223 -0.109 0.000 2.622 46 L HA -0.017 4.323 4.340 -0.000 0.000 0.233 46 L C 2.510 179.329 176.870 -0.085 0.000 1.156 46 L CA 0.681 55.471 54.840 -0.084 0.000 0.866 46 L CB -0.388 41.627 42.059 -0.073 0.000 0.980 46 L HN 0.493 nan 8.230 nan 0.000 0.448 47 R N -2.316 118.123 120.500 -0.103 0.000 2.369 47 R HA 0.116 4.456 4.340 -0.000 0.000 0.210 47 R C 1.682 177.893 176.300 -0.149 0.000 0.881 47 R CA 0.076 56.112 56.100 -0.107 0.000 1.031 47 R CB 0.700 30.944 30.300 -0.095 0.000 1.184 47 R HN 0.092 nan 8.270 nan 0.000 0.581 48 V N 0.318 120.124 119.914 -0.179 0.000 2.484 48 V HA 0.072 4.192 4.120 -0.000 0.000 0.236 48 V C 2.215 178.099 176.094 -0.350 0.000 1.062 48 V CA 1.628 63.751 62.300 -0.294 0.000 1.081 48 V CB -0.206 31.463 31.823 -0.257 0.000 0.751 48 V HN 0.263 nan 8.190 nan 0.000 0.484 49 A N 1.609 124.315 122.820 -0.189 0.000 1.903 49 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 49 A C 0.588 178.148 177.584 -0.041 0.000 1.191 49 A CA 2.466 54.459 52.037 -0.073 0.000 0.638 49 A CB -2.180 16.808 19.000 -0.021 0.000 0.823 49 A HN 0.549 nan 8.150 nan 0.000 0.451 50 P HA -0.235 nan 4.420 nan 0.000 0.214 50 P C -1.226 176.079 177.300 0.008 0.000 1.164 50 P CA 2.866 65.953 63.100 -0.022 0.000 0.942 50 P CB -1.496 30.179 31.700 -0.042 0.000 0.791 51 P HA -0.195 nan 4.420 nan 0.000 0.215 51 P C 1.816 179.227 177.300 0.185 0.000 1.157 51 P CA 1.558 64.673 63.100 0.025 0.000 0.874 51 P CB -0.622 31.046 31.700 -0.054 0.000 0.790 52 F N -0.280 119.683 119.950 0.022 0.000 2.095 52 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 52 F C 2.571 178.414 175.800 0.072 0.000 1.104 52 F CA 0.451 58.473 58.000 0.037 0.000 1.232 52 F CB -1.983 37.025 39.000 0.013 0.000 0.987 52 F HN -0.164 nan 8.300 nan 0.000 0.475 53 L N 0.558 121.936 121.223 0.257 0.000 1.989 53 L HA -0.173 4.167 4.340 -0.000 0.000 0.211 53 L C 2.495 179.498 176.870 0.223 0.000 1.071 53 L CA 2.152 57.104 54.840 0.186 0.000 0.749 53 L CB -1.283 40.840 42.059 0.106 0.000 0.890 53 L HN 0.068 nan 8.230 nan 0.000 0.431 54 A N -1.086 121.833 122.820 0.164 0.000 1.892 54 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 54 A C 2.571 180.251 177.584 0.160 0.000 1.188 54 A CA 2.998 55.114 52.037 0.131 0.000 0.631 54 A CB -1.781 17.268 19.000 0.082 0.000 0.822 54 A HN 0.545 nan 8.150 nan 0.000 0.447 55 F N -1.484 118.582 119.950 0.193 0.000 2.026 55 F HA -0.148 4.379 4.527 -0.000 0.000 0.296 55 F C 2.347 178.289 175.800 0.238 0.000 1.133 55 F CA 2.238 60.349 58.000 0.185 0.000 1.188 55 F CB -1.693 37.412 39.000 0.175 0.000 0.968 55 F HN 0.470 nan 8.300 nan 0.000 0.476 56 Y N 0.864 121.250 120.300 0.144 0.000 2.024 56 Y HA -0.357 4.193 4.550 -0.000 0.000 0.257 56 Y C 2.456 178.487 175.900 0.219 0.000 1.233 56 Y CA 2.672 60.889 58.100 0.195 0.000 1.087 56 Y CB -0.960 37.587 38.460 0.144 0.000 0.905 56 Y HN 0.217 nan 8.280 nan 0.000 0.503 57 L N -0.588 120.767 121.223 0.221 0.000 1.963 57 L HA -0.285 4.055 4.340 -0.000 0.000 0.220 57 L C 2.528 179.456 176.870 0.097 0.000 1.076 57 L CA 2.097 56.999 54.840 0.105 0.000 0.772 57 L CB -2.044 40.089 42.059 0.124 0.000 0.892 57 L HN 0.471 nan 8.230 nan 0.000 0.435 58 L N -0.934 120.361 121.223 0.120 0.000 2.270 58 L HA -0.277 4.063 4.340 -0.000 0.000 0.217 58 L C 2.392 179.406 176.870 0.240 0.000 1.107 58 L CA 1.615 56.548 54.840 0.155 0.000 0.772 58 L CB -0.904 41.214 42.059 0.099 0.000 0.902 58 L HN 0.374 nan 8.230 nan 0.000 0.439 59 Y N -0.429 119.892 120.300 0.035 0.000 2.153 59 Y HA -0.111 4.439 4.550 -0.000 0.000 0.289 59 Y C 2.361 178.230 175.900 -0.051 0.000 1.119 59 Y CA 2.008 60.096 58.100 -0.020 0.000 1.116 59 Y CB -0.947 37.462 38.460 -0.086 0.000 1.004 59 Y HN 0.169 nan 8.280 nan 0.000 0.501 60 T N 0.678 114.945 114.554 -0.478 0.000 2.595 60 T HA -0.295 4.055 4.350 -0.000 0.000 0.264 60 T C 1.402 175.963 174.700 -0.232 0.000 1.058 60 T CA 1.877 63.649 62.100 -0.547 0.000 1.166 60 T CB -1.283 67.325 68.868 -0.432 0.000 0.863 60 T HN 0.679 nan 8.240 nan 0.000 0.415 61 W N 2.090 123.265 121.300 -0.208 0.000 2.283 61 W HA -0.257 4.403 4.660 -0.000 0.000 0.335 61 W C 2.520 178.979 176.519 -0.101 0.000 1.313 61 W CA 2.001 59.278 57.345 -0.114 0.000 1.263 61 W CB -1.151 28.272 29.460 -0.062 0.000 1.141 61 W HN 0.309 nan 8.180 nan 0.000 0.468 62 G N -0.490 108.384 108.800 0.123 0.000 2.574 62 G HA2 -0.449 3.511 3.960 -0.000 0.000 0.220 62 G HA3 -0.449 3.511 3.960 -0.000 0.000 0.220 62 G C 1.473 176.211 174.900 -0.271 0.000 1.173 62 G CA 3.119 48.138 45.100 -0.135 0.000 0.772 62 G HN 0.482 nan 8.290 nan 0.000 0.585 63 T N -1.161 113.243 114.554 -0.250 0.000 2.674 63 T HA -0.132 4.218 4.350 -0.000 0.000 0.265 63 T C 2.230 176.833 174.700 -0.162 0.000 1.039 63 T CA 1.704 63.688 62.100 -0.194 0.000 1.150 63 T CB -0.563 68.096 68.868 -0.349 0.000 0.864 63 T HN 0.436 nan 8.240 nan 0.000 0.427 64 Q N 0.871 120.522 119.800 -0.248 0.000 1.956 64 Q HA -0.236 4.104 4.340 -0.000 0.000 0.208 64 Q C 2.459 178.311 176.000 -0.246 0.000 0.998 64 Q CA 2.228 57.901 55.803 -0.217 0.000 0.855 64 Q CB -0.385 28.231 28.738 -0.204 0.000 0.928 64 Q HN 0.662 nan 8.270 nan 0.000 0.418 65 E N 0.578 120.534 120.200 -0.408 0.000 2.113 65 E HA -0.266 4.084 4.350 -0.000 0.000 0.210 65 E C 1.573 178.033 176.600 -0.234 0.000 1.040 65 E CA 1.815 57.957 56.400 -0.429 0.000 0.847 65 E CB -0.517 28.678 29.700 -0.841 0.000 0.755 65 E HN 0.352 nan 8.360 nan 0.000 0.459 66 F N 1.311 121.065 119.950 -0.327 0.000 2.069 66 F HA -0.151 4.376 4.527 -0.000 0.000 0.298 66 F C 2.186 177.892 175.800 -0.156 0.000 1.113 66 F CA 2.113 59.988 58.000 -0.207 0.000 1.214 66 F CB -0.714 38.184 39.000 -0.170 0.000 0.978 66 F HN 0.089 nan 8.300 nan 0.000 0.474 67 E N 0.493 120.539 120.200 -0.255 0.000 2.333 67 E HA -0.183 4.167 4.350 -0.000 0.000 0.198 67 E C 2.118 178.554 176.600 -0.273 0.000 1.007 67 E CA 0.954 57.164 56.400 -0.317 0.000 0.845 67 E CB -0.294 29.310 29.700 -0.161 0.000 0.766 67 E HN 0.476 nan 8.360 nan 0.000 0.507 68 K N -0.759 119.502 120.400 -0.232 0.000 2.029 68 K HA 0.039 4.359 4.320 -0.000 0.000 0.205 68 K C 1.847 178.335 176.600 -0.187 0.000 1.042 68 K CA 1.047 57.225 56.287 -0.181 0.000 0.949 68 K CB -0.107 32.299 32.500 -0.156 0.000 0.740 68 K HN -0.024 nan 8.250 nan 0.000 0.442 69 S N 1.476 117.060 115.700 -0.193 0.000 2.547 69 S HA -0.109 4.361 4.470 -0.000 0.000 0.255 69 S C 1.329 175.816 174.600 -0.189 0.000 0.977 69 S CA 1.119 59.224 58.200 -0.158 0.000 0.960 69 S CB -0.133 62.999 63.200 -0.112 0.000 0.746 69 S HN 0.303 nan 8.310 nan 0.000 0.532 70 K N 0.468 120.714 120.400 -0.258 0.000 2.202 70 K HA 0.117 4.437 4.320 -0.000 0.000 0.201 70 K C 0.561 177.070 176.600 -0.153 0.000 1.051 70 K CA 0.280 56.421 56.287 -0.244 0.000 0.977 70 K CB 0.197 32.491 32.500 -0.345 0.000 0.792 70 K HN 0.270 nan 8.250 nan 0.000 0.469 71 R N 1.995 122.412 120.500 -0.139 0.000 2.543 71 R HA 0.135 4.475 4.340 -0.000 0.000 0.277 71 R C 0.204 176.458 176.300 -0.077 0.000 1.074 71 R CA -0.112 55.932 56.100 -0.094 0.000 1.076 71 R CB 0.250 30.498 30.300 -0.088 0.000 0.993 71 R HN -0.026 nan 8.270 nan 0.000 0.459 72 K N 0.755 121.126 120.400 -0.049 0.000 2.355 72 K HA 0.130 4.450 4.320 -0.000 0.000 0.270 72 K C 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76 A C 0.262 177.526 177.584 -0.534 0.000 1.176 76 A CA 0.572 52.282 52.037 -0.544 0.000 0.834 76 A CB -0.047 18.468 19.000 -0.807 0.000 0.868 76 A HN 1.070 nan 8.150 nan 0.000 0.488 77 Y N -3.404 116.889 120.300 -0.011 0.000 2.472 77 Y HA 0.440 4.990 4.550 -0.000 0.000 0.324 77 Y C -0.033 175.862 175.900 -0.009 0.000 1.160 77 Y CA -1.596 56.498 58.100 -0.009 0.000 1.381 77 Y CB -0.941 37.514 38.460 -0.010 0.000 1.125 77 Y HN -0.201 nan 8.280 nan 0.000 0.541 78 V N 1.067 121.061 119.914 0.134 0.000 3.306 78 V HA 0.008 4.128 4.120 -0.000 0.000 0.264 78 V C 0.724 176.864 176.094 0.076 0.000 1.149 78 V CA 1.144 63.497 62.300 0.089 0.000 1.143 78 V CB -0.668 31.179 31.823 0.041 0.000 0.767 78 V HN 0.732 nan 8.190 nan 0.000 0.476 79 N N 0.000 118.752 118.700 0.087 0.000 1.763 79 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 79 N CA 0.000 53.083 53.050 0.056 0.000 0.885 79 N CB 0.000 38.513 38.487 0.043 0.000 1.341 79 N HN 0.000 nan 8.380 nan 0.000 0.667