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 1zgx_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVSGTVCLSA LPPEATDTLN LIASDGPFPY SQDGVVFQNR ESVLPTQSYG DATA SEQUENCE YYHEYTVITP GAR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.303 176.300 0.004 0.000 2.045 1 D CA 0.000 54.004 54.000 0.006 0.000 0.868 1 D CB 0.000 40.803 40.800 0.005 0.000 0.688 2 V N 2.533 122.452 119.914 0.008 0.000 2.432 2 V HA 0.364 4.482 4.120 -0.004 0.000 0.275 2 V C 0.363 176.460 176.094 0.005 0.000 1.043 2 V CA -0.430 61.874 62.300 0.006 0.000 0.925 2 V CB 1.484 33.316 31.823 0.015 0.000 0.985 2 V HN 0.642 nan 8.190 nan 0.000 0.466 3 S N 5.118 120.818 115.700 0.000 0.000 3.919 3 S HA 0.487 4.954 4.470 -0.004 0.000 0.245 3 S C 0.942 175.543 174.600 0.002 0.000 1.344 3 S CA 0.305 58.505 58.200 0.000 0.000 0.896 3 S CB -0.296 62.902 63.200 -0.003 0.000 1.557 3 S HN 1.443 nan 8.310 nan 0.000 0.468 4 G N 2.355 111.158 108.800 0.005 0.000 2.601 4 G HA2 -0.219 3.738 3.960 -0.004 0.000 0.261 4 G HA3 -0.219 3.738 3.960 -0.004 0.000 0.261 4 G C -0.410 174.495 174.900 0.007 0.000 1.289 4 G CA -0.259 44.844 45.100 0.006 0.000 0.920 4 G HN 0.618 nan 8.290 nan 0.000 0.571 5 T N -0.292 114.266 114.554 0.007 0.000 3.050 5 T HA 0.507 4.855 4.350 -0.004 0.000 0.310 5 T C -0.513 174.190 174.700 0.005 0.000 0.978 5 T CA 0.233 62.338 62.100 0.008 0.000 1.013 5 T CB 1.755 70.630 68.868 0.011 0.000 1.000 5 T HN 1.386 nan 8.240 nan 0.000 0.447 6 V N 3.619 123.535 119.914 0.003 0.000 2.439 6 V HA 0.365 4.483 4.120 -0.004 0.000 0.282 6 V C 0.393 176.488 176.094 0.002 0.000 1.039 6 V CA -0.589 61.712 62.300 0.001 0.000 0.913 6 V CB 0.407 32.229 31.823 -0.001 0.000 0.983 6 V HN 1.114 nan 8.190 nan 0.000 0.460 7 C N 6.708 126.010 119.300 0.002 0.000 2.642 7 C HA 0.044 4.502 4.460 -0.004 0.000 0.420 7 C C 1.779 176.770 174.990 0.001 0.000 1.349 7 C CA -0.126 58.893 59.018 0.002 0.000 1.821 7 C CB 0.037 27.778 27.740 0.002 0.000 2.637 7 C HN 1.003 nan 8.230 nan 0.000 0.605 8 L N 4.448 125.671 121.223 0.001 0.000 2.079 8 L HA -0.130 4.207 4.340 -0.004 0.000 0.210 8 L C 2.607 179.478 176.870 0.000 0.000 1.081 8 L CA 2.623 57.463 54.840 0.000 0.000 0.752 8 L CB -0.738 41.321 42.059 -0.000 0.000 0.896 8 L HN 0.877 nan 8.230 nan 0.000 0.433 9 S N -0.972 114.728 115.700 0.000 0.000 2.442 9 S HA -0.050 4.418 4.470 -0.004 0.000 0.236 9 S C 1.882 176.482 174.600 0.001 0.000 1.007 9 S CA 0.678 58.878 58.200 0.001 0.000 0.965 9 S CB -0.740 62.460 63.200 0.000 0.000 0.773 9 S HN 0.493 nan 8.310 nan 0.000 0.504 10 A N 0.587 123.408 122.820 0.001 0.000 2.218 10 A HA 0.510 4.828 4.320 -0.004 0.000 0.209 10 A C 0.848 178.432 177.584 0.000 0.000 1.168 10 A CA -0.212 51.825 52.037 0.000 0.000 0.804 10 A CB -0.247 18.753 19.000 0.000 0.000 0.834 10 A HN 0.531 nan 8.150 nan 0.000 0.482 11 L N 0.187 121.410 121.223 0.000 0.000 2.416 11 L HA 0.347 4.685 4.340 -0.004 0.000 0.262 11 L C -2.161 174.711 176.870 0.003 0.000 1.093 11 L CA -2.272 52.568 54.840 0.001 0.000 0.801 11 L CB 0.279 42.338 42.059 0.000 0.000 1.191 11 L HN 0.006 nan 8.230 nan 0.000 0.459 12 P HA 0.041 nan 4.420 nan 0.000 0.267 12 P C -2.032 175.273 177.300 0.009 0.000 1.200 12 P CA -0.951 62.153 63.100 0.007 0.000 0.772 12 P CB -0.067 31.638 31.700 0.009 0.000 0.855 13 P HA -0.164 nan 4.420 nan 0.000 0.219 13 P C 0.802 178.111 177.300 0.014 0.000 1.146 13 P CA 1.372 64.478 63.100 0.009 0.000 0.808 13 P CB 0.208 31.913 31.700 0.008 0.000 0.779 14 E N 0.447 120.659 120.200 0.020 0.000 2.265 14 E HA -0.098 4.249 4.350 -0.004 0.000 0.196 14 E C 2.239 178.858 176.600 0.031 0.000 0.996 14 E CA 1.328 57.746 56.400 0.030 0.000 0.832 14 E CB -1.001 28.722 29.700 0.038 0.000 0.756 14 E HN 0.260 nan 8.360 nan 0.000 0.491 15 A N 0.576 123.409 122.820 0.022 0.000 1.933 15 A HA -0.205 4.113 4.320 -0.004 0.000 0.218 15 A C 2.414 180.006 177.584 0.013 0.000 1.175 15 A CA 2.064 54.111 52.037 0.018 0.000 0.628 15 A CB -1.171 17.834 19.000 0.009 0.000 0.814 15 A HN 0.433 nan 8.150 nan 0.000 0.444 16 T N -2.011 112.549 114.554 0.009 0.000 2.821 16 T HA -0.166 4.181 4.350 -0.004 0.000 0.267 16 T C 1.376 176.079 174.700 0.004 0.000 1.046 16 T CA 1.524 63.626 62.100 0.003 0.000 1.139 16 T CB -0.523 68.345 68.868 0.000 0.000 0.871 16 T HN 0.388 nan 8.240 nan 0.000 0.454 17 D N 1.475 121.883 120.400 0.014 0.000 2.104 17 D HA -0.083 4.555 4.640 -0.004 0.000 0.194 17 D C 2.375 178.694 176.300 0.031 0.000 0.994 17 D CA 1.847 55.858 54.000 0.019 0.000 0.830 17 D CB -0.845 39.973 40.800 0.030 0.000 0.959 17 D HN 0.449 nan 8.370 nan 0.000 0.452 18 T N 1.538 116.122 114.554 0.049 0.000 2.684 18 T HA -0.102 4.245 4.350 -0.004 0.000 0.267 18 T C 2.299 177.005 174.700 0.011 0.000 1.036 18 T CA 0.639 62.781 62.100 0.071 0.000 1.148 18 T CB -0.402 68.515 68.868 0.082 0.000 0.863 18 T HN 0.118 nan 8.240 nan 0.000 0.436 19 L N 1.156 122.369 121.223 -0.015 0.000 2.042 19 L HA -0.162 4.176 4.340 -0.004 0.000 0.210 19 L C 2.541 179.383 176.870 -0.047 0.000 1.076 19 L CA 1.073 55.886 54.840 -0.046 0.000 0.749 19 L CB -0.712 41.328 42.059 -0.032 0.000 0.893 19 L HN 0.213 nan 8.230 nan 0.000 0.432 20 N N 0.116 118.797 118.700 -0.032 0.000 2.120 20 N HA -0.139 4.598 4.740 -0.004 0.000 0.188 20 N C 1.910 177.383 175.510 -0.063 0.000 1.024 20 N CA 1.255 54.280 53.050 -0.042 0.000 0.852 20 N CB -0.369 38.097 38.487 -0.034 0.000 1.003 20 N HN 0.296 nan 8.380 nan 0.000 0.424 21 L N 0.356 121.546 121.223 -0.054 0.000 2.109 21 L HA 0.014 4.351 4.340 -0.004 0.000 0.207 21 L C 2.047 178.871 176.870 -0.077 0.000 1.086 21 L CA 0.539 55.303 54.840 -0.126 0.000 0.760 21 L CB -0.323 41.672 42.059 -0.107 0.000 0.910 21 L HN 0.085 nan 8.230 nan 0.000 0.437 22 I N 0.299 120.867 120.570 -0.003 0.000 2.208 22 I HA -0.314 3.854 4.170 -0.004 0.000 0.245 22 I C 2.797 178.876 176.117 -0.064 0.000 1.097 22 I CA 1.331 62.572 61.300 -0.099 0.000 1.363 22 I CB -0.441 37.331 38.000 -0.379 0.000 1.051 22 I HN 0.208 nan 8.210 nan 0.000 0.413 23 A N 0.354 123.130 122.820 -0.074 0.000 1.972 23 A HA -0.187 4.130 4.320 -0.004 0.000 0.219 23 A C 2.329 179.878 177.584 -0.058 0.000 1.169 23 A CA 2.053 54.054 52.037 -0.060 0.000 0.635 23 A CB -0.606 18.361 19.000 -0.055 0.000 0.810 23 A HN 0.534 nan 8.150 nan 0.000 0.446 24 S N -1.848 113.802 115.700 -0.084 0.000 2.556 24 S HA 0.169 4.637 4.470 -0.004 0.000 0.216 24 S C 0.381 174.913 174.600 -0.113 0.000 0.970 24 S CA 0.658 58.799 58.200 -0.098 0.000 0.912 24 S CB 0.012 63.140 63.200 -0.121 0.000 0.790 24 S HN 0.461 nan 8.310 nan 0.000 0.504 25 D N 1.266 121.620 120.400 -0.076 0.000 2.708 25 D HA -0.060 4.577 4.640 -0.004 0.000 0.236 25 D C 0.608 176.744 176.300 -0.274 0.000 1.146 25 D CA 1.581 55.578 54.000 -0.006 0.000 0.662 25 D CB -1.488 39.338 40.800 0.044 0.000 1.059 25 D HN 1.156 nan 8.370 nan 0.000 0.428 26 G N -0.912 107.406 108.800 -0.803 0.000 2.526 26 G HA2 -0.102 3.855 3.960 -0.004 0.000 0.250 26 G HA3 -0.102 3.855 3.960 -0.004 0.000 0.250 26 G C -2.596 172.001 174.900 -0.505 0.000 1.289 26 G CA -0.364 44.052 45.100 -1.141 0.000 0.947 26 G HN 0.341 nan 8.290 nan 0.000 0.517 27 P HA 0.548 nan 4.420 nan 0.000 0.271 27 P C -0.797 176.272 177.300 -0.385 0.000 1.218 27 P CA 0.069 62.986 63.100 -0.306 0.000 0.780 27 P CB 0.368 31.987 31.700 -0.135 0.000 0.901 28 F N 2.239 122.212 119.950 0.039 0.000 2.425 28 F HA 0.326 4.852 4.527 -0.002 0.000 0.331 28 F C -0.463 175.348 175.800 0.018 0.000 1.085 28 F CA -1.876 56.162 58.000 0.064 0.000 1.028 28 F CB 0.348 39.422 39.000 0.124 0.000 1.177 28 F HN 0.283 nan 8.300 nan 0.000 0.487 29 P HA -0.032 nan 4.420 nan 0.000 0.227 29 P C -0.756 176.384 177.300 -0.266 0.000 1.161 29 P CA 1.123 64.186 63.100 -0.063 0.000 0.788 29 P CB 0.304 31.963 31.700 -0.069 0.000 0.822 30 Y N -0.275 120.102 120.300 0.128 0.000 2.499 30 Y HA 0.197 4.747 4.550 0.000 0.000 0.347 30 Y C 2.021 177.956 175.900 0.057 0.000 0.987 30 Y CA -0.469 57.674 58.100 0.072 0.000 1.044 30 Y CB 1.748 40.233 38.460 0.043 0.000 1.245 30 Y HN -0.234 nan 8.280 nan 0.000 0.461 31 S N 0.299 116.119 115.700 0.200 0.000 2.383 31 S HA -0.250 4.218 4.470 -0.004 0.000 0.229 31 S C 1.152 175.794 174.600 0.070 0.000 1.030 31 S CA 1.682 59.951 58.200 0.114 0.000 1.002 31 S CB -0.246 63.010 63.200 0.093 0.000 0.829 31 S HN 0.813 nan 8.310 nan 0.000 0.467 32 Q N 1.626 121.465 119.800 0.065 0.000 2.472 32 Q HA 0.214 4.552 4.340 -0.004 0.000 0.208 32 Q C -0.420 175.510 176.000 -0.116 0.000 0.958 32 Q CA 0.490 56.283 55.803 -0.018 0.000 0.932 32 Q CB -0.288 28.434 28.738 -0.027 0.000 1.007 32 Q HN 0.547 nan 8.270 nan 0.000 0.508 33 D N 0.152 120.480 120.400 -0.120 0.000 2.417 33 D HA 0.273 4.911 4.640 -0.004 0.000 0.250 33 D C 1.088 177.050 176.300 -0.563 0.000 1.166 33 D CA 1.089 54.861 54.000 -0.378 0.000 0.881 33 D CB 0.849 41.486 40.800 -0.273 0.000 1.164 33 D HN 0.320 nan 8.370 nan 0.000 0.467 34 G N 1.030 109.284 108.800 -0.910 0.000 2.175 34 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.244 34 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.244 34 G C 0.502 175.272 174.900 -0.215 0.000 0.982 34 G CA 0.227 44.972 45.100 -0.591 0.000 0.641 34 G HN 0.732 nan 8.290 nan 0.000 0.527 35 V N -0.544 119.254 119.914 -0.193 0.000 3.051 35 V HA 0.705 4.822 4.120 -0.004 0.000 0.306 35 V C 1.313 177.382 176.094 -0.042 0.000 1.083 35 V CA -0.535 61.734 62.300 -0.051 0.000 1.104 35 V CB 1.495 33.291 31.823 -0.045 0.000 1.027 35 V HN 0.702 nan 8.190 nan 0.000 0.483 36 V N 4.032 123.889 119.914 -0.095 0.000 2.599 36 V HA 0.087 4.204 4.120 -0.004 0.000 0.300 36 V C 0.148 176.168 176.094 -0.122 0.000 1.034 36 V CA 0.256 62.365 62.300 -0.319 0.000 1.115 36 V CB 0.197 31.714 31.823 -0.510 0.000 0.934 36 V HN 0.797 nan 8.190 nan 0.000 0.485 37 F N 4.433 124.247 119.950 -0.227 0.000 2.411 37 F HA 0.313 4.876 4.527 0.059 0.000 0.355 37 F C 1.240 177.007 175.800 -0.055 0.000 1.117 37 F CA -0.327 57.609 58.000 -0.107 0.000 1.139 37 F CB 1.235 40.190 39.000 -0.076 0.000 1.120 37 F HN 0.616 nan 8.300 nan 0.000 0.493 38 Q N 2.851 122.301 119.800 -0.584 0.000 2.311 38 Q HA -0.135 4.202 4.340 -0.004 0.000 0.203 38 Q C 0.576 176.273 176.000 -0.504 0.000 0.954 38 Q CA 0.856 56.438 55.803 -0.368 0.000 0.885 38 Q CB -0.168 28.456 28.738 -0.191 0.000 0.963 38 Q HN 0.811 nan 8.270 nan 0.000 0.471 39 N N 0.564 118.575 118.700 -1.148 0.000 2.727 39 N HA -0.239 4.498 4.740 -0.004 0.000 0.249 39 N C 0.401 175.734 175.510 -0.294 0.000 1.048 39 N CA 0.667 53.331 53.050 -0.644 0.000 0.714 39 N CB -0.664 37.684 38.487 -0.231 0.000 0.959 39 N HN 0.295 nan 8.380 nan 0.000 0.544 40 R N 0.045 120.366 120.500 -0.299 0.000 2.189 40 R HA -0.036 4.302 4.340 -0.004 0.000 0.223 40 R C 0.923 177.172 176.300 -0.084 0.000 1.092 40 R CA 1.533 57.546 56.100 -0.144 0.000 0.989 40 R CB 0.050 30.276 30.300 -0.124 0.000 0.876 40 R HN 0.533 nan 8.270 nan 0.000 0.457 41 E N -0.232 119.924 120.200 -0.072 0.000 2.489 41 E HA 0.048 4.396 4.350 -0.004 0.000 0.193 41 E C -0.117 176.472 176.600 -0.018 0.000 1.057 41 E CA 0.301 56.683 56.400 -0.029 0.000 0.866 41 E CB 0.494 30.191 29.700 -0.006 0.000 0.916 41 E HN 0.148 nan 8.360 nan 0.000 0.500 42 S N -0.427 115.257 115.700 -0.026 0.000 3.587 42 S HA -0.173 4.294 4.470 -0.004 0.000 0.337 42 S C 1.201 175.801 174.600 0.000 0.000 1.119 42 S CA 0.458 58.652 58.200 -0.010 0.000 0.976 42 S CB -1.818 61.378 63.200 -0.007 0.000 0.922 42 S HN 0.187 nan 8.310 nan 0.000 0.503 43 V N -0.176 119.743 119.914 0.007 0.000 2.358 43 V HA -0.047 4.070 4.120 -0.004 0.000 0.246 43 V C 1.364 177.458 176.094 -0.001 0.000 1.047 43 V CA 1.617 63.923 62.300 0.009 0.000 1.035 43 V CB -0.304 31.530 31.823 0.020 0.000 0.658 43 V HN 0.551 nan 8.190 nan 0.000 0.452 44 L N 0.212 121.423 121.223 -0.019 0.000 2.421 44 L HA 0.339 4.677 4.340 -0.004 0.000 0.263 44 L C -2.232 174.661 176.870 0.038 0.000 1.122 44 L CA -1.904 52.914 54.840 -0.036 0.000 0.804 44 L CB -0.096 41.812 42.059 -0.251 0.000 1.150 44 L HN 0.033 nan 8.230 nan 0.000 0.457 45 P HA -0.009 nan 4.420 nan 0.000 0.265 45 P C -0.661 176.703 177.300 0.105 0.000 1.187 45 P CA 0.020 63.170 63.100 0.082 0.000 0.766 45 P CB 0.254 31.995 31.700 0.069 0.000 0.820 46 T N 4.657 119.235 114.554 0.040 0.000 2.902 46 T HA 0.147 4.494 4.350 -0.004 0.000 0.301 46 T C 0.151 174.815 174.700 -0.059 0.000 1.012 46 T CA 0.073 62.189 62.100 0.026 0.000 1.151 46 T CB -0.084 68.785 68.868 0.001 0.000 0.946 46 T HN 0.338 nan 8.240 nan 0.000 0.542 47 Q N 1.044 120.797 119.800 -0.079 0.000 2.615 47 Q HA 0.431 4.768 4.340 -0.004 0.000 0.298 47 Q C -0.139 175.797 176.000 -0.107 0.000 1.023 47 Q CA -0.828 54.804 55.803 -0.286 0.000 0.768 47 Q CB 1.694 29.865 28.738 -0.945 0.000 1.500 47 Q HN 0.792 nan 8.270 nan 0.000 0.441 48 S N -0.211 115.446 115.700 -0.071 0.000 2.569 48 S HA 0.075 4.542 4.470 -0.004 0.000 0.274 48 S C -0.079 174.570 174.600 0.081 0.000 1.353 48 S CA -0.377 57.846 58.200 0.039 0.000 1.023 48 S CB 0.092 63.332 63.200 0.067 0.000 0.876 48 S HN 0.501 nan 8.310 nan 0.000 0.540 49 Y N 1.866 122.172 120.300 0.009 0.000 2.569 49 Y HA 0.405 4.955 4.550 0.001 0.000 0.332 49 Y C 1.413 177.317 175.900 0.008 0.000 1.120 49 Y CA 1.044 59.147 58.100 0.004 0.000 1.416 49 Y CB -0.291 38.162 38.460 -0.011 0.000 1.210 49 Y HN 1.223 nan 8.280 nan 0.000 0.528 50 G N 4.144 112.610 108.800 -0.556 0.000 2.195 50 G HA2 -0.389 3.569 3.960 -0.004 0.000 0.224 50 G HA3 -0.389 3.569 3.960 -0.004 0.000 0.224 50 G C 0.742 175.521 174.900 -0.201 0.000 0.990 50 G CA 0.314 45.167 45.100 -0.413 0.000 0.639 50 G HN 0.730 nan 8.290 nan 0.000 0.514 51 Y N 0.730 120.873 120.300 -0.262 0.000 2.224 51 Y HA 0.296 4.840 4.550 -0.009 0.000 0.289 51 Y C 0.984 176.708 175.900 -0.293 0.000 1.146 51 Y CA 1.428 59.349 58.100 -0.298 0.000 1.182 51 Y CB 0.051 38.230 38.460 -0.470 0.000 0.983 51 Y HN 0.303 nan 8.280 nan 0.000 0.524 52 Y N 0.589 120.933 120.300 0.073 0.000 2.360 52 Y HA 0.430 4.978 4.550 -0.002 0.000 0.337 52 Y C -0.207 175.570 175.900 -0.205 0.000 1.039 52 Y CA -1.233 56.921 58.100 0.089 0.000 1.109 52 Y CB 0.829 39.454 38.460 0.275 0.000 1.201 52 Y HN -0.048 nan 8.280 nan 0.000 0.458 53 H N 1.195 120.396 119.070 0.219 0.000 2.821 53 H HA 0.345 4.893 4.556 -0.013 0.000 0.373 53 H C -0.994 174.287 175.328 -0.078 0.000 1.165 53 H CA -1.031 55.036 56.048 0.032 0.000 1.154 53 H CB 2.582 32.333 29.762 -0.017 0.000 1.765 53 H HN 0.745 nan 8.280 nan 0.000 0.549 54 E N 1.601 121.651 120.200 -0.249 0.000 2.207 54 E HA 0.530 4.878 4.350 -0.004 0.000 0.270 54 E C -1.501 174.642 176.600 -0.763 0.000 0.927 54 E CA -0.815 55.386 56.400 -0.332 0.000 0.799 54 E CB 1.994 31.583 29.700 -0.186 0.000 1.172 54 E HN 0.408 nan 8.360 nan 0.000 0.404 55 Y N 0.153 120.387 120.300 -0.111 0.000 2.470 55 Y HA 0.252 4.764 4.550 -0.064 0.000 0.341 55 Y C -0.226 175.632 175.900 -0.070 0.000 1.021 55 Y CA -1.072 56.954 58.100 -0.124 0.000 1.025 55 Y CB 2.515 40.908 38.460 -0.111 0.000 1.266 55 Y HN 0.443 nan 8.280 nan 0.000 0.448 56 T N 2.748 117.355 114.554 0.089 0.000 2.901 56 T HA 0.320 4.667 4.350 -0.004 0.000 0.301 56 T C -0.219 174.542 174.700 0.101 0.000 1.012 56 T CA -0.387 61.741 62.100 0.046 0.000 1.135 56 T CB 0.452 69.337 68.868 0.028 0.000 0.936 56 T HN 0.319 nan 8.240 nan 0.000 0.539 57 V N 5.228 125.171 119.914 0.049 0.000 2.333 57 V HA 0.278 4.396 4.120 -0.004 0.000 0.274 57 V C 0.653 176.779 176.094 0.052 0.000 1.028 57 V CA -0.738 61.595 62.300 0.056 0.000 0.851 57 V CB 0.551 32.391 31.823 0.029 0.000 1.000 57 V HN 0.786 nan 8.190 nan 0.000 0.456 58 I N 4.070 124.696 120.570 0.093 0.000 2.710 58 I HA 0.025 4.192 4.170 -0.004 0.000 0.286 58 I C 0.770 176.921 176.117 0.057 0.000 1.181 58 I CA 0.808 62.171 61.300 0.105 0.000 1.430 58 I CB 0.669 38.752 38.000 0.139 0.000 1.367 58 I HN 0.553 nan 8.210 nan 0.000 0.577 59 T N 7.689 122.270 114.554 0.045 0.000 2.743 59 T HA 0.284 4.631 4.350 -0.004 0.000 0.292 59 T C -2.262 172.463 174.700 0.040 0.000 0.972 59 T CA -1.211 60.907 62.100 0.029 0.000 0.967 59 T CB 0.925 69.800 68.868 0.011 0.000 0.926 59 T HN 0.314 nan 8.240 nan 0.000 0.459 60 P HA 0.179 nan 4.420 nan 0.000 0.260 60 P C 1.109 178.428 177.300 0.031 0.000 1.172 60 P CA 0.891 64.011 63.100 0.034 0.000 0.760 60 P CB 0.188 31.903 31.700 0.025 0.000 0.773 61 G N 2.202 111.024 108.800 0.036 0.000 2.199 61 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.254 61 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.254 61 G C 0.333 175.256 174.900 0.039 0.000 0.982 61 G CA 0.005 45.125 45.100 0.033 0.000 0.632 61 G HN 0.883 nan 8.290 nan 0.000 0.529 62 A N 1.098 123.947 122.820 0.048 0.000 2.280 62 A HA 0.784 5.102 4.320 -0.004 0.000 0.320 62 A C 0.705 178.348 177.584 0.098 0.000 1.366 62 A CA -0.337 51.730 52.037 0.050 0.000 0.938 62 A CB 0.495 19.510 19.000 0.026 0.000 1.157 62 A HN 0.296 nan 8.150 nan 0.000 0.536 63 R N 0.000 120.563 120.500 0.105 0.000 2.786 63 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 63 R CA 0.000 56.197 56.100 0.161 0.000 0.921 63 R CB 0.000 30.358 30.300 0.097 0.000 0.687 63 R HN 0.000 nan 8.270 nan 0.000 0.535