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 1vmg_1_A DATA FIRST_RESID 2 DATA SEQUENCE DLELKELQSK XKEXYFEKDS QRGIYATFTW LVEEVGELAE ALLSNNLDSI DATA SEQUENCE QEELADVIAW TVSIANLEGI DIEEALKKKY KL 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.296 176.300 -0.007 0.000 2.045 2 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 2 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 3 L N 1.964 123.183 121.223 -0.008 0.000 2.513 3 L HA 0.150 4.490 4.340 -0.000 0.000 0.272 3 L C 0.393 177.258 176.870 -0.008 0.000 1.187 3 L CA 0.742 55.577 54.840 -0.009 0.000 0.895 3 L CB 0.297 42.351 42.059 -0.009 0.000 1.147 3 L HN 0.216 nan 8.230 nan 0.000 0.483 4 E N 4.346 124.541 120.200 -0.009 0.000 2.313 4 E HA 0.094 4.444 4.350 -0.000 0.000 0.272 4 E C 0.813 177.408 176.600 -0.008 0.000 1.038 4 E CA -0.784 55.611 56.400 -0.008 0.000 0.863 4 E CB 1.010 30.705 29.700 -0.009 0.000 1.060 4 E HN 0.568 nan 8.360 nan 0.000 0.402 5 L N 2.920 124.140 121.223 -0.005 0.000 2.043 5 L HA -0.259 4.081 4.340 -0.000 0.000 0.212 5 L C 2.298 179.164 176.870 -0.007 0.000 1.075 5 L CA 2.090 56.928 54.840 -0.003 0.000 0.752 5 L CB -1.043 41.017 42.059 0.002 0.000 0.891 5 L HN 0.664 nan 8.230 nan 0.000 0.432 6 K N -0.575 119.819 120.400 -0.009 0.000 2.147 6 K HA -0.186 4.134 4.320 -0.000 0.000 0.205 6 K C 1.907 178.494 176.600 -0.021 0.000 1.049 6 K CA 1.541 57.819 56.287 -0.015 0.000 0.936 6 K CB -0.367 32.124 32.500 -0.015 0.000 0.722 6 K HN 0.087 nan 8.250 nan 0.000 0.446 7 E N 1.200 121.388 120.200 -0.020 0.000 2.072 7 E HA -0.092 4.258 4.350 -0.000 0.000 0.190 7 E C 1.914 178.499 176.600 -0.025 0.000 0.982 7 E CA 0.835 57.221 56.400 -0.025 0.000 0.803 7 E CB -0.511 29.176 29.700 -0.022 0.000 0.755 7 E HN 0.474 nan 8.360 nan 0.000 0.453 8 L N 1.236 122.448 121.223 -0.018 0.000 1.990 8 L HA -0.192 4.148 4.340 -0.000 0.000 0.213 8 L C 2.672 179.532 176.870 -0.015 0.000 1.072 8 L CA 2.883 57.715 54.840 -0.014 0.000 0.755 8 L CB -0.914 41.141 42.059 -0.007 0.000 0.889 8 L HN 0.391 nan 8.230 nan 0.000 0.432 9 Q N -1.418 118.372 119.800 -0.016 0.000 2.050 9 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 9 Q C 2.409 178.387 176.000 -0.037 0.000 0.980 9 Q CA 2.048 57.841 55.803 -0.018 0.000 0.840 9 Q CB -0.230 28.499 28.738 -0.015 0.000 0.898 9 Q HN 0.632 nan 8.270 nan 0.000 0.424 10 S N -0.149 115.522 115.700 -0.047 0.000 2.383 10 S HA -0.100 4.370 4.470 -0.000 0.000 0.227 10 S C 0.948 175.506 174.600 -0.071 0.000 1.026 10 S CA 0.658 58.818 58.200 -0.067 0.000 0.981 10 S CB -0.090 63.074 63.200 -0.061 0.000 0.818 10 S HN 0.308 nan 8.310 nan 0.000 0.472 17 F N 2.020 121.980 119.950 0.017 0.000 2.171 17 F HA -0.144 4.383 4.527 -0.000 0.000 0.300 17 F C 2.175 177.982 175.800 0.012 0.000 1.090 17 F CA 2.302 60.307 58.000 0.009 0.000 1.293 17 F CB -0.129 38.865 39.000 -0.009 0.000 1.013 17 F HN -0.007 nan 8.300 nan 0.000 0.486 18 E N 0.085 120.308 120.200 0.039 0.000 2.051 18 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 18 E C 2.568 179.114 176.600 -0.090 0.000 0.991 18 E CA 1.662 58.033 56.400 -0.050 0.000 0.799 18 E CB -0.599 29.113 29.700 0.019 0.000 0.748 18 E HN 0.376 nan 8.360 nan 0.000 0.449 19 K N 0.148 120.528 120.400 -0.033 0.000 2.057 19 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 19 K C 1.959 178.531 176.600 -0.047 0.000 1.049 19 K CA 1.930 58.204 56.287 -0.022 0.000 0.931 19 K CB -1.088 31.418 32.500 0.010 0.000 0.714 19 K HN 0.565 nan 8.250 nan 0.000 0.440 20 D N -0.093 120.260 120.400 -0.078 0.000 2.117 20 D HA -0.038 4.602 4.640 -0.000 0.000 0.198 20 D C 2.127 178.342 176.300 -0.142 0.000 0.982 20 D CA 1.652 55.613 54.000 -0.065 0.000 0.828 20 D CB -0.441 40.327 40.800 -0.053 0.000 0.967 20 D HN 0.316 nan 8.370 nan 0.000 0.464 21 S N 0.357 115.853 115.700 -0.339 0.000 2.370 21 S HA -0.184 4.286 4.470 -0.000 0.000 0.226 21 S C 2.189 176.692 174.600 -0.162 0.000 1.033 21 S CA 0.977 58.960 58.200 -0.363 0.000 1.011 21 S CB -0.288 62.572 63.200 -0.567 0.000 0.852 21 S HN 0.238 nan 8.310 nan 0.000 0.457 22 Q N 0.640 120.374 119.800 -0.111 0.000 2.124 22 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 22 Q C 2.405 178.404 176.000 -0.001 0.000 0.977 22 Q CA 1.630 57.409 55.803 -0.041 0.000 0.850 22 Q CB -0.472 28.255 28.738 -0.019 0.000 0.901 22 Q HN 0.864 nan 8.270 nan 0.000 0.429 23 R N -0.487 120.025 120.500 0.020 0.000 2.161 23 R HA 0.280 4.619 4.340 -0.000 0.000 0.213 23 R C 1.052 177.394 176.300 0.070 0.000 1.055 23 R CA 1.018 57.162 56.100 0.074 0.000 0.996 23 R CB 0.023 30.406 30.300 0.139 0.000 0.901 23 R HN 0.335 nan 8.270 nan 0.000 0.456 24 G N 0.500 109.318 108.800 0.030 0.000 2.707 24 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.686 24 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.686 24 G C -0.005 174.904 174.900 0.015 0.000 1.315 24 G CA -0.229 44.878 45.100 0.011 0.000 0.832 24 G HN 0.162 nan 8.290 nan 0.000 0.573 25 I N -0.105 120.414 120.570 -0.086 0.000 2.252 25 I HA 0.040 4.210 4.170 -0.000 0.000 0.245 25 I C 2.436 178.489 176.117 -0.107 0.000 1.102 25 I CA 1.939 63.143 61.300 -0.159 0.000 1.385 25 I CB -0.407 37.378 38.000 -0.358 0.000 1.064 25 I HN 0.597 nan 8.210 nan 0.000 0.414 26 Y N 0.514 120.882 120.300 0.113 0.000 2.263 26 Y HA 0.058 4.608 4.550 -0.000 0.000 0.292 26 Y C 2.526 178.526 175.900 0.168 0.000 1.130 26 Y CA 1.005 59.188 58.100 0.139 0.000 1.179 26 Y CB -1.305 37.201 38.460 0.077 0.000 0.998 26 Y HN 0.201 nan 8.280 nan 0.000 0.532 27 A N -0.568 122.405 122.820 0.254 0.000 1.930 27 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 27 A C 2.259 179.997 177.584 0.256 0.000 1.175 27 A CA 2.040 54.198 52.037 0.201 0.000 0.627 27 A CB -1.112 17.997 19.000 0.182 0.000 0.815 27 A HN 0.390 nan 8.150 nan 0.000 0.443 28 T N -0.789 113.931 114.554 0.276 0.000 2.746 28 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 28 T C 1.594 176.460 174.700 0.277 0.000 1.039 28 T CA 1.521 63.823 62.100 0.337 0.000 1.142 28 T CB -0.382 68.672 68.868 0.309 0.000 0.866 28 T HN 0.473 nan 8.240 nan 0.000 0.444 29 F N 2.129 122.157 119.950 0.129 0.000 2.171 29 F HA -0.145 4.382 4.527 -0.000 0.000 0.300 29 F C 2.395 178.212 175.800 0.028 0.000 1.090 29 F CA 1.219 59.277 58.000 0.097 0.000 1.293 29 F CB -0.804 38.267 39.000 0.118 0.000 1.013 29 F HN 0.064 nan 8.300 nan 0.000 0.486 30 T N -0.708 113.847 114.554 0.001 0.000 2.788 30 T HA -0.256 4.094 4.350 -0.000 0.000 0.268 30 T C 1.574 176.049 174.700 -0.374 0.000 1.044 30 T CA 1.832 63.817 62.100 -0.191 0.000 1.139 30 T CB -0.727 68.080 68.868 -0.103 0.000 0.867 30 T HN 0.470 nan 8.240 nan 0.000 0.454 31 W N 0.960 121.963 121.300 -0.497 0.000 2.358 31 W HA -0.012 4.648 4.660 -0.000 0.000 0.303 31 W C 2.163 178.071 176.519 -1.018 0.000 1.208 31 W CA 0.179 56.980 57.345 -0.906 0.000 1.274 31 W CB -0.671 27.810 29.460 -1.631 0.000 1.138 31 W HN 0.149 nan 8.180 nan 0.000 0.515 32 L N 0.184 121.093 121.223 -0.524 0.000 2.013 32 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 32 L C 2.060 178.705 176.870 -0.375 0.000 1.073 32 L CA 1.957 56.586 54.840 -0.352 0.000 0.753 32 L CB -1.272 40.676 42.059 -0.184 0.000 0.890 32 L HN -0.106 nan 8.230 nan 0.000 0.432 33 V N -0.050 119.559 119.914 -0.508 0.000 2.343 33 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 33 V C 2.603 178.527 176.094 -0.284 0.000 1.051 33 V CA 1.901 63.961 62.300 -0.401 0.000 1.036 33 V CB -0.774 30.785 31.823 -0.441 0.000 0.654 33 V HN 0.660 nan 8.190 nan 0.000 0.451 34 E N 0.090 120.092 120.200 -0.331 0.000 2.097 34 E HA -0.274 4.075 4.350 -0.000 0.000 0.196 34 E C 2.151 178.642 176.600 -0.182 0.000 1.000 34 E CA 1.606 57.836 56.400 -0.284 0.000 0.804 34 E CB -0.025 29.429 29.700 -0.411 0.000 0.740 34 E HN 0.588 nan 8.360 nan 0.000 0.454 35 E N 0.135 120.229 120.200 -0.177 0.000 2.152 35 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 35 E C 2.312 178.885 176.600 -0.045 0.000 0.983 35 E CA 0.678 57.039 56.400 -0.066 0.000 0.818 35 E CB -0.080 29.617 29.700 -0.004 0.000 0.758 35 E HN 0.219 nan 8.360 nan 0.000 0.467 36 V N 1.169 121.035 119.914 -0.079 0.000 2.332 36 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 36 V C 2.410 178.474 176.094 -0.051 0.000 1.055 36 V CA 2.047 64.314 62.300 -0.055 0.000 1.038 36 V CB -1.077 30.703 31.823 -0.073 0.000 0.651 36 V HN 0.328 nan 8.190 nan 0.000 0.450 37 G N -0.526 108.229 108.800 -0.076 0.000 2.422 37 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 37 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 37 G C 1.469 176.343 174.900 -0.043 0.000 1.146 37 G CA 0.628 45.690 45.100 -0.063 0.000 0.769 37 G HN 0.497 nan 8.290 nan 0.000 0.547 38 E N 0.078 120.256 120.200 -0.037 0.000 2.106 38 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 38 E C 2.476 179.074 176.600 -0.004 0.000 0.984 38 E CA 0.526 56.917 56.400 -0.015 0.000 0.806 38 E CB -0.395 29.306 29.700 0.003 0.000 0.750 38 E HN 0.399 nan 8.360 nan 0.000 0.458 39 L N 1.170 122.392 121.223 -0.002 0.000 2.046 39 L HA -0.099 4.240 4.340 -0.000 0.000 0.208 39 L C 2.233 179.102 176.870 -0.001 0.000 1.077 39 L CA 2.002 56.845 54.840 0.004 0.000 0.747 39 L CB -0.835 41.228 42.059 0.008 0.000 0.896 39 L HN 0.034 nan 8.230 nan 0.000 0.432 40 A N -0.715 122.100 122.820 -0.009 0.000 1.873 40 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 40 A C 2.327 179.906 177.584 -0.008 0.000 1.193 40 A CA 1.970 54.001 52.037 -0.010 0.000 0.629 40 A CB -0.882 18.108 19.000 -0.016 0.000 0.826 40 A HN 0.577 nan 8.150 nan 0.000 0.447 41 E N 0.267 120.461 120.200 -0.011 0.000 2.085 41 E HA -0.196 4.153 4.350 -0.000 0.000 0.194 41 E C 2.232 178.830 176.600 -0.003 0.000 0.994 41 E CA 1.497 57.892 56.400 -0.008 0.000 0.801 41 E CB -0.400 29.294 29.700 -0.010 0.000 0.743 41 E HN 0.483 nan 8.360 nan 0.000 0.453 42 A N 1.095 123.915 122.820 0.000 0.000 1.902 42 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 42 A C 2.495 180.080 177.584 0.003 0.000 1.181 42 A CA 1.329 53.368 52.037 0.004 0.000 0.623 42 A CB -0.691 18.314 19.000 0.008 0.000 0.818 42 A HN 0.299 nan 8.150 nan 0.000 0.443 43 L N -0.799 120.426 121.223 0.002 0.000 2.056 43 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 43 L C 2.530 179.401 176.870 0.001 0.000 1.078 43 L CA 0.958 55.799 54.840 0.002 0.000 0.749 43 L CB -0.536 41.524 42.059 0.002 0.000 0.901 43 L HN 0.353 nan 8.230 nan 0.000 0.433 44 L N -0.355 120.867 121.223 -0.001 0.000 2.083 44 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 44 L C 2.726 179.595 176.870 -0.001 0.000 1.083 44 L CA 1.541 56.380 54.840 -0.002 0.000 0.752 44 L CB -0.497 41.560 42.059 -0.004 0.000 0.899 44 L HN 0.387 nan 8.230 nan 0.000 0.433 45 S N -1.213 114.487 115.700 -0.000 0.000 2.527 45 S HA -0.139 4.331 4.470 -0.000 0.000 0.222 45 S C 1.087 175.688 174.600 0.001 0.000 0.985 45 S CA 0.292 58.492 58.200 0.000 0.000 0.921 45 S CB -0.570 62.631 63.200 0.001 0.000 0.772 45 S HN 0.589 nan 8.310 nan 0.000 0.529 46 N N 1.491 120.192 118.700 0.002 0.000 2.721 46 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 46 N C -0.945 174.567 175.510 0.003 0.000 1.072 46 N CA 0.383 53.435 53.050 0.003 0.000 0.710 46 N CB -1.291 37.197 38.487 0.002 0.000 0.993 46 N HN 0.531 nan 8.380 nan 0.000 0.547 47 N N 1.397 120.100 118.700 0.004 0.000 2.500 47 N HA 0.092 4.832 4.740 -0.000 0.000 0.236 47 N C 0.861 176.375 175.510 0.007 0.000 1.022 47 N CA -0.379 52.675 53.050 0.005 0.000 0.935 47 N CB 1.060 39.550 38.487 0.006 0.000 1.147 47 N HN 0.300 nan 8.380 nan 0.000 0.512 48 L N 3.506 124.732 121.223 0.006 0.000 2.083 48 L HA -0.072 4.268 4.340 -0.000 0.000 0.209 48 L C 1.774 178.649 176.870 0.008 0.000 1.083 48 L CA 1.643 56.488 54.840 0.007 0.000 0.752 48 L CB -0.338 41.725 42.059 0.006 0.000 0.899 48 L HN 0.582 nan 8.230 nan 0.000 0.433 49 D N -1.261 119.145 120.400 0.009 0.000 2.104 49 D HA -0.168 4.472 4.640 -0.000 0.000 0.194 49 D C 2.012 178.320 176.300 0.013 0.000 0.994 49 D CA 1.595 55.601 54.000 0.011 0.000 0.830 49 D CB 0.345 41.152 40.800 0.010 0.000 0.959 49 D HN 0.391 nan 8.370 nan 0.000 0.452 50 S N 0.263 115.971 115.700 0.013 0.000 2.368 50 S HA -0.095 4.375 4.470 -0.000 0.000 0.224 50 S C 2.231 176.841 174.600 0.017 0.000 1.029 50 S CA 0.442 58.651 58.200 0.015 0.000 0.988 50 S CB -0.098 63.109 63.200 0.013 0.000 0.838 50 S HN 0.307 nan 8.310 nan 0.000 0.462 51 I N 1.706 122.284 120.570 0.013 0.000 2.163 51 I HA -0.276 3.894 4.170 -0.000 0.000 0.243 51 I C 2.852 178.979 176.117 0.016 0.000 1.085 51 I CA 1.444 62.752 61.300 0.013 0.000 1.347 51 I CB -0.424 37.582 38.000 0.010 0.000 1.044 51 I HN 0.369 nan 8.210 nan 0.000 0.408 52 Q N 1.010 120.819 119.800 0.015 0.000 2.061 52 Q HA -0.306 4.034 4.340 -0.000 0.000 0.204 52 Q C 2.167 178.180 176.000 0.021 0.000 0.984 52 Q CA 2.190 58.002 55.803 0.015 0.000 0.846 52 Q CB -0.098 28.648 28.738 0.013 0.000 0.902 52 Q HN 0.542 nan 8.270 nan 0.000 0.421 53 E N -0.424 119.790 120.200 0.024 0.000 2.051 53 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 53 E C 1.729 178.354 176.600 0.041 0.000 0.991 53 E CA 1.325 57.744 56.400 0.031 0.000 0.799 53 E CB 0.146 29.865 29.700 0.032 0.000 0.748 53 E HN 0.358 nan 8.360 nan 0.000 0.449 54 E N 0.544 120.768 120.200 0.039 0.000 2.152 54 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 54 E C 2.329 178.959 176.600 0.050 0.000 0.983 54 E CA 0.444 56.873 56.400 0.049 0.000 0.818 54 E CB -0.196 29.525 29.700 0.036 0.000 0.758 54 E HN 0.395 nan 8.360 nan 0.000 0.467 55 L N 0.799 122.044 121.223 0.036 0.000 2.042 55 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 55 L C 2.551 179.445 176.870 0.041 0.000 1.076 55 L CA 1.344 56.204 54.840 0.034 0.000 0.749 55 L CB -0.588 41.484 42.059 0.022 0.000 0.893 55 L HN 0.076 nan 8.230 nan 0.000 0.432 56 A N -0.170 122.672 122.820 0.037 0.000 1.883 56 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 56 A C 1.945 179.558 177.584 0.048 0.000 1.186 56 A CA 2.108 54.164 52.037 0.033 0.000 0.624 56 A CB -0.560 18.455 19.000 0.025 0.000 0.822 56 A HN 0.373 nan 8.150 nan 0.000 0.444 57 D N -0.401 120.047 120.400 0.080 0.000 2.144 57 D HA -0.083 4.557 4.640 -0.000 0.000 0.200 57 D C 2.074 178.515 176.300 0.234 0.000 0.978 57 D CA 1.313 55.405 54.000 0.152 0.000 0.833 57 D CB -0.418 40.498 40.800 0.195 0.000 0.961 57 D HN 0.215 nan 8.370 nan 0.000 0.470 58 V N 1.217 121.225 119.914 0.157 0.000 2.295 58 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 58 V C 2.524 178.700 176.094 0.137 0.000 1.049 58 V CA 1.058 63.447 62.300 0.148 0.000 1.024 58 V CB -0.327 31.544 31.823 0.081 0.000 0.648 58 V HN 0.178 nan 8.190 nan 0.000 0.447 59 I N 0.451 121.072 120.570 0.086 0.000 2.163 59 I HA -0.274 3.896 4.170 -0.000 0.000 0.243 59 I C 2.682 178.829 176.117 0.049 0.000 1.085 59 I CA 1.605 62.942 61.300 0.061 0.000 1.347 59 I CB -0.628 37.392 38.000 0.034 0.000 1.044 59 I HN 0.298 nan 8.210 nan 0.000 0.408 60 A N 0.113 122.941 122.820 0.013 0.000 1.908 60 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 60 A C 1.986 179.468 177.584 -0.169 0.000 1.181 60 A CA 1.599 53.569 52.037 -0.111 0.000 0.627 60 A CB -1.148 17.714 19.000 -0.231 0.000 0.818 60 A HN 0.562 nan 8.150 nan 0.000 0.445 61 W N 0.030 121.307 121.300 -0.039 0.000 2.467 61 W HA -0.017 4.643 4.660 -0.000 0.000 0.275 61 W C 2.496 179.031 176.519 0.026 0.000 1.239 61 W CA 1.435 58.764 57.345 -0.027 0.000 1.266 61 W CB -0.429 29.021 29.460 -0.018 0.000 1.112 61 W HN 0.241 nan 8.180 nan 0.000 0.576 62 T N 0.058 114.749 114.554 0.228 0.000 2.777 62 T HA -0.182 4.168 4.350 -0.000 0.000 0.266 62 T C 1.883 176.660 174.700 0.129 0.000 1.040 62 T CA 1.521 63.727 62.100 0.175 0.000 1.141 62 T CB -0.721 68.227 68.868 0.134 0.000 0.868 62 T HN -0.123 nan 8.240 nan 0.000 0.444 63 V N 1.494 121.457 119.914 0.081 0.000 2.407 63 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 63 V C 2.729 178.862 176.094 0.066 0.000 1.055 63 V CA 1.917 64.250 62.300 0.055 0.000 1.049 63 V CB -0.842 30.994 31.823 0.021 0.000 0.662 63 V HN 0.523 nan 8.190 nan 0.000 0.455 64 S N -0.143 115.586 115.700 0.049 0.000 2.359 64 S HA -0.187 4.283 4.470 -0.000 0.000 0.224 64 S C 1.964 176.655 174.600 0.152 0.000 1.035 64 S CA 1.714 59.958 58.200 0.072 0.000 1.018 64 S CB -0.251 62.941 63.200 -0.015 0.000 0.876 64 S HN 0.427 nan 8.310 nan 0.000 0.448 65 I N 2.059 122.736 120.570 0.180 0.000 2.226 65 I HA -0.106 4.064 4.170 -0.000 0.000 0.245 65 I C 2.906 179.103 176.117 0.133 0.000 1.100 65 I CA 1.350 62.754 61.300 0.174 0.000 1.374 65 I CB -1.990 36.135 38.000 0.209 0.000 1.057 65 I HN 0.393 nan 8.210 nan 0.000 0.413 66 A N 1.285 124.174 122.820 0.115 0.000 1.908 66 A HA -0.233 4.086 4.320 -0.000 0.000 0.218 66 A C 2.123 179.758 177.584 0.085 0.000 1.181 66 A CA 1.966 54.054 52.037 0.086 0.000 0.627 66 A CB -0.701 18.340 19.000 0.068 0.000 0.818 66 A HN 0.430 nan 8.150 nan 0.000 0.445 67 N N 0.040 118.803 118.700 0.106 0.000 2.142 67 N HA -0.065 4.675 4.740 -0.000 0.000 0.186 67 N C 1.681 177.350 175.510 0.264 0.000 1.023 67 N CA 1.286 54.404 53.050 0.114 0.000 0.852 67 N CB -0.482 38.077 38.487 0.120 0.000 0.998 67 N HN 0.512 nan 8.380 nan 0.000 0.424 68 L N 1.108 122.517 121.223 0.310 0.000 2.131 68 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 68 L C 1.587 178.567 176.870 0.183 0.000 1.092 68 L CA 1.048 56.065 54.840 0.295 0.000 0.759 68 L CB -0.155 41.980 42.059 0.127 0.000 0.903 68 L HN 0.080 nan 8.230 nan 0.000 0.435 69 E N -0.093 120.179 120.200 0.119 0.000 2.479 69 E HA 0.066 4.416 4.350 -0.000 0.000 0.193 69 E C 1.282 177.917 176.600 0.058 0.000 1.049 69 E CA 0.684 57.126 56.400 0.070 0.000 0.870 69 E CB 0.401 30.129 29.700 0.048 0.000 0.944 69 E HN 0.449 nan 8.360 nan 0.000 0.492 70 G N 1.928 110.764 108.800 0.061 0.000 2.221 70 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.265 70 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.265 70 G C 0.135 175.043 174.900 0.013 0.000 1.041 70 G CA 0.003 45.117 45.100 0.022 0.000 0.807 70 G HN 0.163 nan 8.290 nan 0.000 0.502 71 I N 0.784 121.366 120.570 0.021 0.000 2.354 71 I HA 0.274 4.444 4.170 -0.000 0.000 0.292 71 I C 0.087 176.213 176.117 0.015 0.000 0.989 71 I CA -1.115 60.197 61.300 0.021 0.000 1.188 71 I CB 1.637 39.657 38.000 0.034 0.000 1.342 71 I HN 0.177 nan 8.210 nan 0.000 0.457 72 D N 5.541 125.947 120.400 0.010 0.000 2.339 72 D HA 0.010 4.650 4.640 -0.000 0.000 0.256 72 D C 1.030 177.342 176.300 0.020 0.000 1.214 72 D CA -0.210 53.795 54.000 0.007 0.000 0.877 72 D CB 1.362 42.163 40.800 0.002 0.000 1.111 72 D HN 0.387 nan 8.370 nan 0.000 0.478 73 I N 4.567 125.151 120.570 0.023 0.000 2.315 73 I HA -0.175 3.994 4.170 -0.000 0.000 0.248 73 I C 2.169 178.307 176.117 0.036 0.000 1.117 73 I CA 1.238 62.559 61.300 0.035 0.000 1.404 73 I CB -0.192 37.829 38.000 0.035 0.000 1.071 73 I HN 0.596 nan 8.210 nan 0.000 0.419 74 E N 0.170 120.385 120.200 0.025 0.000 2.038 74 E HA -0.260 4.090 4.350 -0.000 0.000 0.195 74 E C 1.884 178.505 176.600 0.034 0.000 1.000 74 E CA 1.433 57.848 56.400 0.026 0.000 0.803 74 E CB -0.042 29.667 29.700 0.015 0.000 0.750 74 E HN 0.409 nan 8.360 nan 0.000 0.448 75 E N 0.219 120.435 120.200 0.028 0.000 2.150 75 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 75 E C 1.895 178.519 176.600 0.040 0.000 0.985 75 E CA 0.897 57.314 56.400 0.029 0.000 0.814 75 E CB -0.310 29.401 29.700 0.018 0.000 0.752 75 E HN 0.393 nan 8.360 nan 0.000 0.466 76 A N 1.208 124.056 122.820 0.046 0.000 1.883 76 A HA -0.157 4.162 4.320 -0.000 0.000 0.217 76 A C 2.383 180.025 177.584 0.096 0.000 1.186 76 A CA 1.202 53.275 52.037 0.059 0.000 0.624 76 A CB -0.752 18.286 19.000 0.062 0.000 0.822 76 A HN 0.197 nan 8.150 nan 0.000 0.444 77 L N -0.788 120.504 121.223 0.115 0.000 2.017 77 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 77 L C 2.586 179.572 176.870 0.192 0.000 1.073 77 L CA 1.783 56.737 54.840 0.190 0.000 0.745 77 L CB -0.355 41.772 42.059 0.113 0.000 0.894 77 L HN 0.332 nan 8.230 nan 0.000 0.432 78 K N -0.136 120.328 120.400 0.107 0.000 2.148 78 K HA -0.206 4.114 4.320 -0.000 0.000 0.204 78 K C 2.119 178.752 176.600 0.056 0.000 1.050 78 K CA 1.015 57.351 56.287 0.081 0.000 0.942 78 K CB -0.049 32.480 32.500 0.050 0.000 0.724 78 K HN 0.178 nan 8.250 nan 0.000 0.446 79 K N 1.405 121.829 120.400 0.040 0.000 2.097 79 K HA -0.191 4.129 4.320 -0.000 0.000 0.205 79 K C 2.062 178.639 176.600 -0.038 0.000 1.050 79 K CA 1.477 57.767 56.287 0.005 0.000 0.938 79 K CB 0.135 32.638 32.500 0.005 0.000 0.718 79 K HN -0.163 nan 8.250 nan 0.000 0.442 80 K N -0.823 119.540 120.400 -0.062 0.000 2.242 80 K HA 0.046 4.366 4.320 -0.000 0.000 0.200 80 K C -0.411 175.903 176.600 -0.477 0.000 1.050 80 K CA 0.710 56.834 56.287 -0.272 0.000 0.981 80 K CB 0.208 32.517 32.500 -0.319 0.000 0.795 80 K HN 0.030 nan 8.250 nan 0.000 0.477 81 Y N -0.181 120.125 120.300 0.011 0.000 2.509 81 Y HA 0.323 4.873 4.550 -0.000 0.000 0.341 81 Y C -0.343 175.562 175.900 0.009 0.000 1.038 81 Y CA -1.094 57.012 58.100 0.011 0.000 1.089 81 Y CB 1.859 40.326 38.460 0.012 0.000 1.241 81 Y HN -0.495 nan 8.280 nan 0.000 0.468 82 K N 3.640 124.138 120.400 0.163 0.000 2.167 82 K HA 0.432 4.752 4.320 -0.000 0.000 0.275 82 K C -0.604 176.050 176.600 0.091 0.000 1.103 82 K CA -0.075 56.268 56.287 0.094 0.000 0.963 82 K CB -1.307 31.234 32.500 0.068 0.000 1.243 82 K HN 0.526 nan 8.250 nan 0.000 0.407 83 L N 0.000 121.270 121.223 0.079 0.000 2.949 83 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 83 L CA 0.000 54.875 54.840 0.058 0.000 0.813 83 L CB 0.000 42.099 42.059 0.066 0.000 0.961 83 L HN 0.000 nan 8.230 nan 0.000 0.502