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 1m90_1_W DATA FIRST_RESID 1 DATA SEQUENCE TVLHVQEIRD MTPAEREAEL DDLKTELLNA RAVQAAGGAP ENPGRIKELR DATA SEQUENCE KAIARIKTIQ GEEGD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.527 174.700 -0.288 0.000 1.109 1 T CA 0.000 61.940 62.100 -0.266 0.000 1.349 1 T CB 0.000 68.805 68.868 -0.105 0.000 0.612 2 V N 2.120 121.983 119.914 -0.086 0.000 2.764 2 V HA 0.108 4.228 4.120 0.000 0.000 0.261 2 V C 1.133 177.250 176.094 0.038 0.000 1.108 2 V CA 1.762 64.070 62.300 0.013 0.000 1.129 2 V CB -0.840 30.990 31.823 0.012 0.000 0.701 2 V HN 0.533 nan 8.190 nan 0.000 0.495 3 L N 0.231 121.417 121.223 -0.062 0.000 2.377 3 L HA 0.576 4.916 4.340 0.000 0.000 0.270 3 L C -0.459 176.361 176.870 -0.084 0.000 0.991 3 L CA -0.608 54.231 54.840 -0.001 0.000 0.851 3 L CB 0.995 43.049 42.059 -0.008 0.000 1.218 3 L HN 0.189 nan 8.230 nan 0.000 0.420 4 H N 2.211 121.281 119.070 -0.000 0.000 2.495 4 H HA 0.369 4.925 4.556 -0.000 0.000 0.350 4 H C 1.205 176.533 175.328 -0.000 0.000 1.202 4 H CA -0.361 55.687 56.048 -0.000 0.000 1.322 4 H CB 1.201 30.963 29.762 -0.000 0.000 1.544 4 H HN 0.363 nan 8.280 nan 0.000 0.565 5 V N 0.783 120.768 119.914 0.119 0.000 2.343 5 V HA -0.268 3.852 4.120 0.000 0.000 0.247 5 V C 2.010 178.140 176.094 0.060 0.000 1.051 5 V CA 1.846 64.184 62.300 0.064 0.000 1.036 5 V CB -0.535 31.315 31.823 0.046 0.000 0.654 5 V HN 0.718 nan 8.190 nan 0.000 0.451 6 Q N -0.112 119.730 119.800 0.070 0.000 2.050 6 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 6 Q C 2.273 178.294 176.000 0.034 0.000 0.980 6 Q CA 1.933 57.759 55.803 0.039 0.000 0.840 6 Q CB -0.252 28.498 28.738 0.020 0.000 0.898 6 Q HN 0.734 nan 8.270 nan 0.000 0.424 7 E N 0.518 120.748 120.200 0.051 0.000 2.153 7 E HA -0.170 4.180 4.350 0.000 0.000 0.194 7 E C 1.946 178.566 176.600 0.033 0.000 0.988 7 E CA 0.877 57.302 56.400 0.041 0.000 0.811 7 E CB -0.147 29.591 29.700 0.064 0.000 0.746 7 E HN 0.420 nan 8.360 nan 0.000 0.466 8 I N 0.651 121.243 120.570 0.036 0.000 2.353 8 I HA -0.187 3.983 4.170 0.000 0.000 0.248 8 I C 2.404 178.531 176.117 0.018 0.000 1.119 8 I CA 0.891 62.206 61.300 0.024 0.000 1.417 8 I CB -0.145 37.868 38.000 0.021 0.000 1.078 8 I HN -0.017 nan 8.210 nan 0.000 0.421 9 R N 0.528 121.039 120.500 0.019 0.000 2.193 9 R HA -0.089 4.251 4.340 0.000 0.000 0.213 9 R C 1.165 177.472 176.300 0.011 0.000 1.055 9 R CA 0.817 56.925 56.100 0.013 0.000 0.995 9 R CB -0.068 30.240 30.300 0.013 0.000 0.893 9 R HN 0.284 nan 8.270 nan 0.000 0.459 10 D N -0.007 120.400 120.400 0.012 0.000 2.349 10 D HA 0.014 4.654 4.640 0.000 0.000 0.224 10 D C 0.429 176.734 176.300 0.008 0.000 1.029 10 D CA 0.702 54.707 54.000 0.009 0.000 0.879 10 D CB 0.246 41.050 40.800 0.008 0.000 0.906 10 D HN 0.193 nan 8.370 nan 0.000 0.528 11 M N -0.338 119.267 119.600 0.009 0.000 2.359 11 M HA 0.136 4.616 4.480 0.000 0.000 0.322 11 M C 0.788 177.091 176.300 0.006 0.000 1.166 11 M CA -0.123 55.182 55.300 0.008 0.000 1.067 11 M CB 1.635 34.241 32.600 0.009 0.000 1.523 11 M HN -0.279 nan 8.290 nan 0.000 0.467 12 T N 0.431 114.988 114.554 0.005 0.000 2.899 12 T HA 0.257 4.607 4.350 0.000 0.000 0.284 12 T C -1.906 172.796 174.700 0.004 0.000 1.004 12 T CA -1.935 60.168 62.100 0.004 0.000 1.043 12 T CB 0.967 69.837 68.868 0.003 0.000 1.013 12 T HN 0.350 nan 8.240 nan 0.000 0.518 13 P HA -0.080 nan 4.420 nan 0.000 0.217 13 P C 0.958 178.260 177.300 0.003 0.000 1.148 13 P CA 1.241 64.343 63.100 0.003 0.000 0.834 13 P CB 0.029 31.731 31.700 0.003 0.000 0.783 14 A N -0.569 122.253 122.820 0.003 0.000 2.016 14 A HA -0.148 4.172 4.320 0.000 0.000 0.217 14 A C 2.030 179.616 177.584 0.003 0.000 1.162 14 A CA 1.212 53.250 52.037 0.003 0.000 0.662 14 A CB -0.824 18.177 19.000 0.002 0.000 0.812 14 A HN 0.187 nan 8.150 nan 0.000 0.450 15 E N -0.356 119.846 120.200 0.004 0.000 2.158 15 E HA -0.101 4.249 4.350 0.000 0.000 0.191 15 E C 2.206 178.809 176.600 0.005 0.000 0.982 15 E CA 0.616 57.018 56.400 0.004 0.000 0.823 15 E CB -0.084 29.619 29.700 0.005 0.000 0.766 15 E HN 0.530 nan 8.360 nan 0.000 0.468 16 R N 1.032 121.535 120.500 0.005 0.000 2.066 16 R HA -0.099 4.241 4.340 0.000 0.000 0.232 16 R C 2.167 178.469 176.300 0.003 0.000 1.131 16 R CA 1.218 57.321 56.100 0.005 0.000 0.955 16 R CB -0.101 30.202 30.300 0.004 0.000 0.851 16 R HN 0.195 nan 8.270 nan 0.000 0.432 17 E N 0.509 120.711 120.200 0.003 0.000 2.110 17 E HA -0.172 4.178 4.350 0.000 0.000 0.193 17 E C 2.030 178.631 176.600 0.002 0.000 0.988 17 E CA 1.156 57.557 56.400 0.002 0.000 0.804 17 E CB -0.084 29.617 29.700 0.002 0.000 0.745 17 E HN 0.358 nan 8.360 nan 0.000 0.458 18 A N 1.456 124.278 122.820 0.003 0.000 1.898 18 A HA -0.207 4.113 4.320 0.000 0.000 0.216 18 A C 2.078 179.663 177.584 0.003 0.000 1.181 18 A CA 1.586 53.624 52.037 0.003 0.000 0.620 18 A CB -0.310 18.692 19.000 0.003 0.000 0.819 18 A HN 0.119 nan 8.150 nan 0.000 0.442 19 E N -0.348 119.854 120.200 0.003 0.000 2.150 19 E HA -0.131 4.219 4.350 0.000 0.000 0.193 19 E C 1.707 178.308 176.600 0.002 0.000 0.985 19 E CA 0.946 57.349 56.400 0.004 0.000 0.814 19 E CB -0.348 29.356 29.700 0.006 0.000 0.752 19 E HN 0.383 nan 8.360 nan 0.000 0.466 20 L N 1.040 122.264 121.223 0.002 0.000 1.961 20 L HA -0.136 4.204 4.340 0.000 0.000 0.210 20 L C 1.604 178.474 176.870 0.000 0.000 1.072 20 L CA 2.195 57.035 54.840 0.000 0.000 0.749 20 L CB -0.844 41.215 42.059 0.001 0.000 0.889 20 L HN 0.113 nan 8.230 nan 0.000 0.432 21 D N -0.387 120.014 120.400 0.000 0.000 2.271 21 D HA -0.196 4.444 4.640 0.000 0.000 0.207 21 D C 1.641 177.942 176.300 0.000 0.000 0.983 21 D CA 1.232 55.232 54.000 0.000 0.000 0.878 21 D CB -0.011 40.790 40.800 0.001 0.000 0.920 21 D HN 0.509 nan 8.370 nan 0.000 0.479 22 D N 0.178 120.579 120.400 0.001 0.000 2.120 22 D HA -0.024 4.616 4.640 0.000 0.000 0.202 22 D C 2.482 178.782 176.300 0.000 0.000 0.972 22 D CA 0.238 54.239 54.000 0.001 0.000 0.837 22 D CB 0.041 40.842 40.800 0.002 0.000 0.989 22 D HN 0.223 nan 8.370 nan 0.000 0.469 23 L N 0.976 122.199 121.223 -0.001 0.000 2.017 23 L HA -0.175 4.165 4.340 0.000 0.000 0.208 23 L C 2.495 179.364 176.870 -0.002 0.000 1.073 23 L CA 1.167 56.006 54.840 -0.002 0.000 0.745 23 L CB -0.303 41.754 42.059 -0.003 0.000 0.894 23 L HN -0.050 nan 8.230 nan 0.000 0.432 24 K N -0.598 119.801 120.400 -0.002 0.000 2.074 24 K HA -0.185 4.135 4.320 0.000 0.000 0.209 24 K C 2.065 178.664 176.600 -0.002 0.000 1.048 24 K CA 1.963 58.248 56.287 -0.002 0.000 0.926 24 K CB -0.322 32.177 32.500 -0.002 0.000 0.713 24 K HN 0.318 nan 8.250 nan 0.000 0.444 25 T N 0.744 115.297 114.554 -0.001 0.000 2.777 25 T HA -0.152 4.198 4.350 0.000 0.000 0.266 25 T C 1.730 176.429 174.700 -0.001 0.000 1.040 25 T CA 1.177 63.277 62.100 -0.001 0.000 1.141 25 T CB -0.077 68.791 68.868 -0.000 0.000 0.868 25 T HN 0.355 nan 8.240 nan 0.000 0.444 26 E N 0.320 120.520 120.200 -0.001 0.000 2.085 26 E HA -0.151 4.199 4.350 0.000 0.000 0.194 26 E C 2.138 178.737 176.600 -0.002 0.000 0.994 26 E CA 0.874 57.273 56.400 -0.001 0.000 0.801 26 E CB -0.152 29.547 29.700 -0.002 0.000 0.743 26 E HN 0.226 nan 8.360 nan 0.000 0.453 27 L N 0.837 122.059 121.223 -0.003 0.000 1.970 27 L HA -0.191 4.149 4.340 0.000 0.000 0.212 27 L C 2.386 179.254 176.870 -0.003 0.000 1.071 27 L CA 1.582 56.420 54.840 -0.003 0.000 0.751 27 L CB -0.884 41.172 42.059 -0.004 0.000 0.889 27 L HN 0.276 nan 8.230 nan 0.000 0.432 28 L N 0.188 121.409 121.223 -0.002 0.000 2.043 28 L HA -0.279 4.061 4.340 0.000 0.000 0.212 28 L C 2.236 179.105 176.870 -0.002 0.000 1.075 28 L CA 1.946 56.785 54.840 -0.002 0.000 0.752 28 L CB -1.015 41.043 42.059 -0.001 0.000 0.891 28 L HN 0.447 nan 8.230 nan 0.000 0.432 29 N N -0.449 118.250 118.700 -0.001 0.000 2.331 29 N HA -0.069 4.671 4.740 0.000 0.000 0.180 29 N C 1.756 177.265 175.510 -0.001 0.000 1.019 29 N CA 1.219 54.268 53.050 -0.001 0.000 0.881 29 N CB -0.238 38.248 38.487 -0.001 0.000 0.972 29 N HN 0.532 nan 8.380 nan 0.000 0.435 30 A N 1.634 124.453 122.820 -0.002 0.000 1.872 30 A HA -0.046 4.274 4.320 0.000 0.000 0.214 30 A C 2.248 179.831 177.584 -0.002 0.000 1.187 30 A CA 0.868 52.904 52.037 -0.002 0.000 0.614 30 A CB -0.337 18.661 19.000 -0.003 0.000 0.826 30 A HN 0.172 nan 8.150 nan 0.000 0.442 31 R N -0.379 120.120 120.500 -0.002 0.000 2.120 31 R HA -0.055 4.285 4.340 0.000 0.000 0.234 31 R C 2.385 178.685 176.300 -0.002 0.000 1.123 31 R CA 1.089 57.188 56.100 -0.002 0.000 0.975 31 R CB -0.400 29.899 30.300 -0.002 0.000 0.866 31 R HN 0.522 nan 8.270 nan 0.000 0.446 32 A N 0.588 123.407 122.820 -0.001 0.000 1.873 32 A HA -0.091 4.229 4.320 0.000 0.000 0.215 32 A C 2.316 179.899 177.584 -0.001 0.000 1.186 32 A CA 1.190 53.227 52.037 -0.001 0.000 0.616 32 A CB -0.505 18.494 19.000 -0.001 0.000 0.823 32 A HN 0.104 nan 8.150 nan 0.000 0.442 33 V N 0.189 120.102 119.914 -0.001 0.000 2.392 33 V HA -0.323 3.797 4.120 0.000 0.000 0.249 33 V C 2.722 178.816 176.094 -0.001 0.000 1.059 33 V CA 2.380 64.680 62.300 -0.001 0.000 1.051 33 V CB -0.784 31.039 31.823 -0.001 0.000 0.658 33 V HN 0.779 nan 8.190 nan 0.000 0.455 34 Q N -0.143 119.656 119.800 -0.001 0.000 2.079 34 Q HA -0.159 4.181 4.340 0.000 0.000 0.200 34 Q C 2.250 178.249 176.000 -0.001 0.000 0.974 34 Q CA 1.704 57.506 55.803 -0.001 0.000 0.840 34 Q CB -0.282 28.455 28.738 -0.002 0.000 0.898 34 Q HN 0.619 nan 8.270 nan 0.000 0.430 35 A N 0.456 123.275 122.820 -0.001 0.000 2.019 35 A HA -0.028 4.292 4.320 0.000 0.000 0.219 35 A C 1.911 179.494 177.584 -0.001 0.000 1.164 35 A CA 1.435 53.471 52.037 -0.001 0.000 0.644 35 A CB -0.524 18.475 19.000 -0.001 0.000 0.805 35 A HN 0.472 nan 8.150 nan 0.000 0.449 36 A N -1.320 121.500 122.820 -0.001 0.000 2.411 36 A HA 0.452 4.772 4.320 0.000 0.000 0.251 36 A C 1.587 179.171 177.584 -0.001 0.000 1.317 36 A CA 0.849 52.886 52.037 -0.001 0.000 0.904 36 A CB -1.264 17.736 19.000 -0.001 0.000 0.993 36 A HN 1.772 nan 8.150 nan 0.000 0.504 37 G N -0.746 108.054 108.800 -0.001 0.000 2.233 37 G HA2 -0.138 3.822 3.960 0.000 0.000 0.270 37 G HA3 -0.138 3.822 3.960 0.000 0.000 0.270 37 G C 0.722 175.622 174.900 -0.001 0.000 1.011 37 G CA 0.363 45.462 45.100 -0.001 0.000 0.762 37 G HN 1.473 nan 8.290 nan 0.000 0.511 38 G N -0.735 108.064 108.800 -0.001 0.000 2.313 38 G HA2 0.589 4.549 3.960 0.000 0.000 0.250 38 G HA3 0.589 4.549 3.960 0.000 0.000 0.250 38 G C 1.040 175.939 174.900 -0.001 0.000 1.281 38 G CA 0.493 45.592 45.100 -0.001 0.000 0.917 38 G HN 1.314 nan 8.290 nan 0.000 0.501 39 A N 4.712 127.532 122.820 -0.001 0.000 2.132 39 A HA 0.205 4.525 4.320 0.000 0.000 0.213 39 A C 0.237 177.820 177.584 -0.001 0.000 1.154 39 A CA 0.401 52.438 52.037 -0.001 0.000 0.753 39 A CB -0.313 18.687 19.000 -0.001 0.000 0.826 39 A HN 0.566 nan 8.150 nan 0.000 0.469 40 P HA -0.034 nan 4.420 nan 0.000 0.288 40 P C -0.180 177.119 177.300 -0.001 0.000 1.448 40 P CA 0.243 63.342 63.100 -0.001 0.000 0.764 40 P CB -0.543 31.156 31.700 -0.000 0.000 1.472 41 E N 1.019 121.219 120.200 -0.001 0.000 2.435 41 E HA 0.176 4.526 4.350 0.000 0.000 0.254 41 E C 0.471 177.070 176.600 -0.002 0.000 1.289 41 E CA -0.075 56.324 56.400 -0.002 0.000 0.983 41 E CB 0.200 29.899 29.700 -0.002 0.000 1.010 41 E HN 0.101 nan 8.360 nan 0.000 0.509 42 N N 0.456 119.154 118.700 -0.002 0.000 2.658 42 N HA 0.083 4.823 4.740 0.000 0.000 0.238 42 N C -2.428 173.080 175.510 -0.004 0.000 1.495 42 N CA -0.454 52.594 53.050 -0.002 0.000 0.883 42 N CB 0.978 39.464 38.487 -0.002 0.000 1.463 42 N HN 0.186 nan 8.380 nan 0.000 0.531 43 P HA -0.247 nan 4.420 nan 0.000 0.228 43 P C 1.518 178.814 177.300 -0.006 0.000 1.153 43 P CA 1.864 64.961 63.100 -0.004 0.000 0.897 43 P CB 0.142 31.840 31.700 -0.004 0.000 0.782 44 G N -1.461 107.335 108.800 -0.006 0.000 2.448 44 G HA2 -0.234 3.726 3.960 0.000 0.000 0.219 44 G HA3 -0.234 3.726 3.960 0.000 0.000 0.219 44 G C 1.652 176.546 174.900 -0.010 0.000 1.127 44 G CA 0.504 45.599 45.100 -0.008 0.000 0.766 44 G HN 0.286 nan 8.290 nan 0.000 0.552 45 R N -0.558 119.937 120.500 -0.009 0.000 2.075 45 R HA 0.231 4.571 4.340 0.000 0.000 0.220 45 R C 2.448 178.743 176.300 -0.010 0.000 1.118 45 R CA 0.533 56.627 56.100 -0.010 0.000 0.986 45 R CB -0.401 29.895 30.300 -0.007 0.000 0.884 45 R HN 0.408 nan 8.270 nan 0.000 0.439 46 I N 1.656 122.221 120.570 -0.008 0.000 2.530 46 I HA -0.308 3.862 4.170 0.000 0.000 0.257 46 I C 2.254 178.366 176.117 -0.009 0.000 1.179 46 I CA 1.453 62.749 61.300 -0.007 0.000 1.440 46 I CB 0.029 38.025 38.000 -0.005 0.000 1.087 46 I HN 0.094 nan 8.210 nan 0.000 0.440 47 K N 0.291 120.685 120.400 -0.010 0.000 2.098 47 K HA -0.121 4.199 4.320 0.000 0.000 0.203 47 K C 1.910 178.501 176.600 -0.015 0.000 1.051 47 K CA 0.779 57.060 56.287 -0.011 0.000 0.957 47 K CB 0.032 32.526 32.500 -0.011 0.000 0.738 47 K HN 0.212 nan 8.250 nan 0.000 0.447 48 E N 1.285 121.474 120.200 -0.018 0.000 2.106 48 E HA -0.153 4.197 4.350 0.000 0.000 0.192 48 E C 2.089 178.675 176.600 -0.022 0.000 0.984 48 E CA 0.740 57.125 56.400 -0.024 0.000 0.806 48 E CB -0.146 29.537 29.700 -0.028 0.000 0.750 48 E HN 0.353 nan 8.360 nan 0.000 0.458 49 L N 0.448 121.661 121.223 -0.016 0.000 2.079 49 L HA -0.213 4.127 4.340 0.000 0.000 0.210 49 L C 2.628 179.491 176.870 -0.012 0.000 1.081 49 L CA 1.298 56.130 54.840 -0.013 0.000 0.752 49 L CB -0.222 41.831 42.059 -0.009 0.000 0.896 49 L HN 0.079 nan 8.230 nan 0.000 0.433 50 R N -0.209 120.284 120.500 -0.012 0.000 2.066 50 R HA -0.140 4.200 4.340 0.000 0.000 0.232 50 R C 2.321 178.613 176.300 -0.013 0.000 1.131 50 R CA 1.173 57.267 56.100 -0.011 0.000 0.955 50 R CB -0.225 30.069 30.300 -0.010 0.000 0.851 50 R HN 0.314 nan 8.270 nan 0.000 0.432 51 K N 0.558 120.948 120.400 -0.017 0.000 2.057 51 K HA -0.084 4.236 4.320 0.000 0.000 0.207 51 K C 2.237 178.824 176.600 -0.022 0.000 1.049 51 K CA 1.328 57.603 56.287 -0.020 0.000 0.931 51 K CB -0.191 32.293 32.500 -0.026 0.000 0.714 51 K HN 0.141 nan 8.250 nan 0.000 0.440 52 A N 1.751 124.556 122.820 -0.024 0.000 1.883 52 A HA -0.188 4.132 4.320 0.000 0.000 0.217 52 A C 2.120 179.696 177.584 -0.014 0.000 1.186 52 A CA 1.458 53.481 52.037 -0.023 0.000 0.624 52 A CB -0.691 18.296 19.000 -0.023 0.000 0.822 52 A HN 0.200 nan 8.150 nan 0.000 0.444 53 I N -0.389 120.174 120.570 -0.011 0.000 2.286 53 I HA -0.297 3.873 4.170 0.000 0.000 0.248 53 I C 2.963 179.076 176.117 -0.007 0.000 1.115 53 I CA 1.045 62.341 61.300 -0.007 0.000 1.392 53 I CB -0.432 37.564 38.000 -0.006 0.000 1.065 53 I HN 0.390 nan 8.210 nan 0.000 0.418 54 A N 1.081 123.896 122.820 -0.009 0.000 1.877 54 A HA -0.192 4.128 4.320 0.000 0.000 0.216 54 A C 2.418 179.999 177.584 -0.006 0.000 1.186 54 A CA 1.364 53.397 52.037 -0.007 0.000 0.620 54 A CB -0.533 18.462 19.000 -0.009 0.000 0.822 54 A HN 0.311 nan 8.150 nan 0.000 0.443 55 R N -0.449 120.046 120.500 -0.009 0.000 2.083 55 R HA -0.098 4.242 4.340 0.000 0.000 0.237 55 R C 2.061 178.360 176.300 -0.002 0.000 1.137 55 R CA 1.694 57.790 56.100 -0.007 0.000 0.951 55 R CB -0.648 29.646 30.300 -0.011 0.000 0.851 55 R HN 0.573 nan 8.270 nan 0.000 0.434 56 I N 1.213 121.782 120.570 -0.002 0.000 2.163 56 I HA -0.304 3.866 4.170 0.000 0.000 0.243 56 I C 2.239 178.356 176.117 0.000 0.000 1.085 56 I CA 1.550 62.851 61.300 0.000 0.000 1.347 56 I CB -0.290 37.710 38.000 0.000 0.000 1.044 56 I HN 0.167 nan 8.210 nan 0.000 0.408 57 K N 0.109 120.508 120.400 -0.001 0.000 2.148 57 K HA -0.112 4.208 4.320 0.000 0.000 0.204 57 K C 2.096 178.695 176.600 -0.000 0.000 1.050 57 K CA 1.688 57.974 56.287 -0.001 0.000 0.942 57 K CB -0.252 32.247 32.500 -0.002 0.000 0.724 57 K HN 0.332 nan 8.250 nan 0.000 0.446 58 T N 1.900 116.454 114.554 -0.000 0.000 2.737 58 T HA -0.083 4.267 4.350 0.000 0.000 0.265 58 T C 1.848 176.549 174.700 0.002 0.000 1.038 58 T CA 0.962 63.062 62.100 0.000 0.000 1.144 58 T CB -0.059 68.809 68.868 -0.000 0.000 0.866 58 T HN 0.051 nan 8.240 nan 0.000 0.434 59 I N 1.770 122.342 120.570 0.003 0.000 2.179 59 I HA -0.150 4.020 4.170 0.000 0.000 0.242 59 I C 2.544 178.663 176.117 0.004 0.000 1.088 59 I CA 1.409 62.712 61.300 0.004 0.000 1.357 59 I CB -1.473 36.531 38.000 0.006 0.000 1.051 59 I HN 0.385 nan 8.210 nan 0.000 0.409 60 Q N 0.589 120.391 119.800 0.003 0.000 2.197 60 Q HA -0.172 4.168 4.340 0.000 0.000 0.207 60 Q C 2.295 178.296 176.000 0.002 0.000 0.984 60 Q CA 1.669 57.473 55.803 0.002 0.000 0.869 60 Q CB -0.416 28.323 28.738 0.002 0.000 0.906 60 Q HN 0.662 nan 8.270 nan 0.000 0.426 61 G N 0.993 109.794 108.800 0.002 0.000 2.395 61 G HA2 -0.211 3.749 3.960 0.000 0.000 0.214 61 G HA3 -0.211 3.749 3.960 0.000 0.000 0.214 61 G C 1.092 175.993 174.900 0.002 0.000 1.177 61 G CA 0.383 45.484 45.100 0.001 0.000 0.794 61 G HN 0.303 nan 8.290 nan 0.000 0.532 62 E N 0.688 120.889 120.200 0.002 0.000 2.051 62 E HA -0.122 4.228 4.350 0.000 0.000 0.192 62 E C 2.308 178.910 176.600 0.003 0.000 0.991 62 E CA 1.047 57.448 56.400 0.003 0.000 0.799 62 E CB -0.075 29.627 29.700 0.003 0.000 0.748 62 E HN 0.338 nan 8.360 nan 0.000 0.449 63 E N -0.384 119.818 120.200 0.003 0.000 2.274 63 E HA -0.057 4.293 4.350 0.000 0.000 0.194 63 E C 1.351 177.953 176.600 0.002 0.000 0.996 63 E CA 0.879 57.280 56.400 0.003 0.000 0.840 63 E CB 0.228 29.930 29.700 0.004 0.000 0.772 63 E HN 0.436 nan 8.360 nan 0.000 0.491 64 G N 1.693 110.494 108.800 0.002 0.000 2.130 64 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 64 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 64 G C -0.447 174.454 174.900 0.002 0.000 0.999 64 G CA 0.161 45.262 45.100 0.002 0.000 0.686 64 G HN 0.318 nan 8.290 nan 0.000 0.515 65 D N 0.000 120.401 120.400 0.002 0.000 0.000 65 D HA 0.000 4.640 4.640 0.000 0.000 0.000 65 D CA 0.000 54.001 54.000 0.002 0.000 0.000 65 D CB 0.000 40.801 40.800 0.002 0.000 0.000 65 D HN 0.000 nan 8.370 nan 0.000 0.000