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 4ota_1_B DATA FIRST_RESID 1 DATA SEQUENCE PIAQIHILEG RSDEQKETLI REVSEAISRS LDAPLTSVRV IITEMAKGHF DATA SEQUENCE GIGGELASKV 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.297 177.300 -0.004 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 2 I N 1.120 121.688 120.570 -0.004 0.000 2.447 2 I HA 0.704 4.877 4.170 0.004 0.000 0.287 2 I C -0.236 175.877 176.117 -0.008 0.000 1.023 2 I CA -0.569 60.726 61.300 -0.007 0.000 1.083 2 I CB 2.039 40.035 38.000 -0.006 0.000 1.245 2 I HN 0.555 nan 8.210 nan 0.000 0.434 3 A N 5.931 128.743 122.820 -0.013 0.000 2.330 3 A HA 0.708 5.030 4.320 0.004 0.000 0.327 3 A C -0.785 176.781 177.584 -0.030 0.000 1.155 3 A CA -0.504 51.524 52.037 -0.015 0.000 0.803 3 A CB 1.513 20.504 19.000 -0.014 0.000 1.208 3 A HN 0.710 nan 8.150 nan 0.000 0.477 4 Q N 2.271 122.051 119.800 -0.033 0.000 2.327 4 Q HA 0.643 4.986 4.340 0.004 0.000 0.270 4 Q C -1.834 174.111 176.000 -0.092 0.000 1.022 4 Q CA -0.379 55.377 55.803 -0.080 0.000 0.773 4 Q CB 1.027 29.718 28.738 -0.077 0.000 1.251 4 Q HN 0.685 nan 8.270 nan 0.000 0.457 5 I N 3.290 123.777 120.570 -0.138 0.000 2.378 5 I HA 0.298 4.471 4.170 0.004 0.000 0.291 5 I C -0.788 175.208 176.117 -0.202 0.000 0.992 5 I CA -0.747 60.489 61.300 -0.106 0.000 1.154 5 I CB 1.508 39.470 38.000 -0.063 0.000 1.315 5 I HN 0.650 nan 8.210 nan 0.000 0.448 6 H N 6.578 125.602 119.070 -0.076 0.000 2.556 6 H HA 0.611 5.168 4.556 0.002 0.000 0.310 6 H C -0.394 174.837 175.328 -0.162 0.000 1.057 6 H CA -0.389 55.589 56.048 -0.115 0.000 1.264 6 H CB 0.901 30.580 29.762 -0.138 0.000 1.404 6 H HN 0.476 nan 8.280 nan 0.000 0.462 7 I N 0.123 120.659 120.570 -0.058 0.000 2.892 7 I HA 0.426 4.598 4.170 0.004 0.000 0.306 7 I C -0.866 175.192 176.117 -0.098 0.000 1.078 7 I CA -1.277 59.967 61.300 -0.093 0.000 1.032 7 I CB 2.014 39.977 38.000 -0.061 0.000 1.229 7 I HN 0.324 nan 8.210 nan 0.000 0.435 8 L N 3.127 124.290 121.223 -0.101 0.000 2.426 8 L HA 0.202 4.545 4.340 0.004 0.000 0.271 8 L C 0.868 177.723 176.870 -0.026 0.000 1.169 8 L CA -0.146 54.660 54.840 -0.057 0.000 0.836 8 L CB 0.754 42.802 42.059 -0.018 0.000 1.112 8 L HN 0.781 nan 8.230 nan 0.000 0.465 9 E N 2.128 122.320 120.200 -0.013 0.000 2.422 9 E HA 0.220 4.572 4.350 0.004 0.000 0.260 9 E C 0.634 177.229 176.600 -0.008 0.000 1.108 9 E CA 0.313 56.706 56.400 -0.011 0.000 0.943 9 E CB 0.753 30.446 29.700 -0.011 0.000 0.961 9 E HN 0.801 nan 8.360 nan 0.000 0.443 10 G N 1.690 110.485 108.800 -0.009 0.000 2.367 10 G HA2 -0.166 3.796 3.960 0.004 0.000 0.181 10 G HA3 -0.166 3.796 3.960 0.004 0.000 0.181 10 G C 0.073 174.970 174.900 -0.006 0.000 1.000 10 G CA -0.274 44.823 45.100 -0.006 0.000 0.693 10 G HN 0.458 nan 8.290 nan 0.000 0.480 11 R N 1.671 122.165 120.500 -0.009 0.000 2.528 11 R HA 0.669 5.012 4.340 0.004 0.000 0.271 11 R C 1.112 177.407 176.300 -0.009 0.000 1.056 11 R CA 0.435 56.529 56.100 -0.009 0.000 1.117 11 R CB 1.000 31.293 30.300 -0.012 0.000 1.085 11 R HN 0.483 nan 8.270 nan 0.000 0.530 12 S N -0.030 115.665 115.700 -0.008 0.000 2.645 12 S HA 0.134 4.606 4.470 0.004 0.000 0.266 12 S C 0.247 174.842 174.600 -0.009 0.000 1.258 12 S CA -0.629 57.566 58.200 -0.007 0.000 0.990 12 S CB 0.883 64.079 63.200 -0.006 0.000 0.967 12 S HN 0.487 nan 8.310 nan 0.000 0.556 13 D N 0.832 121.226 120.400 -0.009 0.000 2.178 13 D HA -0.039 4.604 4.640 0.004 0.000 0.201 13 D C 1.756 178.050 176.300 -0.009 0.000 0.980 13 D CA 1.350 55.344 54.000 -0.010 0.000 0.842 13 D CB -0.309 40.486 40.800 -0.008 0.000 0.948 13 D HN 0.690 nan 8.370 nan 0.000 0.472 14 E N 0.550 120.745 120.200 -0.008 0.000 2.051 14 E HA -0.143 4.210 4.350 0.004 0.000 0.192 14 E C 2.161 178.756 176.600 -0.008 0.000 0.991 14 E CA 0.886 57.282 56.400 -0.007 0.000 0.799 14 E CB -0.163 29.533 29.700 -0.006 0.000 0.748 14 E HN 0.364 nan 8.360 nan 0.000 0.449 15 Q N 0.419 120.214 119.800 -0.008 0.000 2.096 15 Q HA -0.170 4.173 4.340 0.004 0.000 0.204 15 Q C 2.022 178.015 176.000 -0.012 0.000 0.982 15 Q CA 1.401 57.199 55.803 -0.009 0.000 0.850 15 Q CB -0.155 28.578 28.738 -0.009 0.000 0.901 15 Q HN 0.205 nan 8.270 nan 0.000 0.422 16 K N 0.543 120.934 120.400 -0.014 0.000 2.148 16 K HA -0.135 4.187 4.320 0.004 0.000 0.204 16 K C 1.912 178.502 176.600 -0.017 0.000 1.050 16 K CA 0.758 57.035 56.287 -0.018 0.000 0.942 16 K CB -0.014 32.474 32.500 -0.020 0.000 0.724 16 K HN 0.250 nan 8.250 nan 0.000 0.446 17 E N 0.452 120.643 120.200 -0.014 0.000 2.150 17 E HA -0.115 4.237 4.350 0.004 0.000 0.193 17 E C 1.550 178.143 176.600 -0.011 0.000 0.985 17 E CA 1.080 57.473 56.400 -0.012 0.000 0.814 17 E CB 0.221 29.915 29.700 -0.010 0.000 0.752 17 E HN 0.213 nan 8.360 nan 0.000 0.466 18 T N 1.401 115.949 114.554 -0.010 0.000 2.812 18 T HA -0.123 4.230 4.350 0.004 0.000 0.264 18 T C 1.803 176.497 174.700 -0.010 0.000 1.042 18 T CA 0.696 62.791 62.100 -0.009 0.000 1.140 18 T CB -0.186 68.678 68.868 -0.007 0.000 0.870 18 T HN 0.092 nan 8.240 nan 0.000 0.445 19 L N 1.283 122.499 121.223 -0.012 0.000 2.012 19 L HA -0.017 4.325 4.340 0.004 0.000 0.210 19 L C 2.130 178.991 176.870 -0.015 0.000 1.073 19 L CA 1.645 56.477 54.840 -0.014 0.000 0.748 19 L CB -0.631 41.416 42.059 -0.018 0.000 0.891 19 L HN 0.263 nan 8.230 nan 0.000 0.431 20 I N -0.914 119.646 120.570 -0.017 0.000 2.286 20 I HA -0.286 3.886 4.170 0.004 0.000 0.248 20 I C 2.770 178.879 176.117 -0.014 0.000 1.115 20 I CA 1.337 62.626 61.300 -0.018 0.000 1.392 20 I CB -0.349 37.640 38.000 -0.019 0.000 1.065 20 I HN 0.327 nan 8.210 nan 0.000 0.418 21 R N 0.607 121.100 120.500 -0.011 0.000 2.075 21 R HA -0.116 4.227 4.340 0.004 0.000 0.226 21 R C 2.176 178.471 176.300 -0.008 0.000 1.114 21 R CA 1.036 57.131 56.100 -0.009 0.000 0.972 21 R CB 0.035 30.331 30.300 -0.008 0.000 0.869 21 R HN 0.276 nan 8.270 nan 0.000 0.437 22 E N 0.282 120.478 120.200 -0.008 0.000 2.051 22 E HA -0.148 4.205 4.350 0.004 0.000 0.192 22 E C 2.056 178.653 176.600 -0.006 0.000 0.991 22 E CA 1.126 57.522 56.400 -0.006 0.000 0.799 22 E CB -0.220 29.477 29.700 -0.006 0.000 0.748 22 E HN 0.151 nan 8.360 nan 0.000 0.449 23 V N 1.234 121.144 119.914 -0.008 0.000 2.427 23 V HA -0.192 3.930 4.120 0.004 0.000 0.248 23 V C 2.402 178.492 176.094 -0.008 0.000 1.051 23 V CA 1.626 63.921 62.300 -0.008 0.000 1.048 23 V CB -0.362 31.454 31.823 -0.011 0.000 0.666 23 V HN 0.181 nan 8.190 nan 0.000 0.456 24 S N -0.612 115.083 115.700 -0.009 0.000 2.382 24 S HA -0.175 4.297 4.470 0.004 0.000 0.228 24 S C 1.908 176.505 174.600 -0.006 0.000 1.027 24 S CA 1.301 59.496 58.200 -0.008 0.000 0.991 24 S CB -0.204 62.991 63.200 -0.009 0.000 0.823 24 S HN 0.662 nan 8.310 nan 0.000 0.469 25 E N 1.449 121.646 120.200 -0.005 0.000 2.046 25 E HA -0.039 4.313 4.350 0.004 0.000 0.190 25 E C 2.447 179.045 176.600 -0.003 0.000 0.982 25 E CA 1.008 57.406 56.400 -0.004 0.000 0.800 25 E CB -0.402 29.296 29.700 -0.004 0.000 0.756 25 E HN 0.491 nan 8.360 nan 0.000 0.449 26 A N 1.738 124.556 122.820 -0.003 0.000 1.908 26 A HA -0.186 4.137 4.320 0.004 0.000 0.218 26 A C 2.289 179.872 177.584 -0.002 0.000 1.181 26 A CA 1.248 53.284 52.037 -0.002 0.000 0.627 26 A CB -0.711 18.288 19.000 -0.002 0.000 0.818 26 A HN 0.138 nan 8.150 nan 0.000 0.445 27 I N -0.766 119.802 120.570 -0.002 0.000 2.202 27 I HA -0.210 3.962 4.170 0.004 0.000 0.242 27 I C 2.891 179.007 176.117 -0.002 0.000 1.091 27 I CA 1.531 62.830 61.300 -0.002 0.000 1.368 27 I CB -0.284 37.714 38.000 -0.003 0.000 1.058 27 I HN 0.462 nan 8.210 nan 0.000 0.410 28 S N 0.690 116.388 115.700 -0.002 0.000 2.370 28 S HA -0.239 4.233 4.470 0.004 0.000 0.226 28 S C 2.231 176.831 174.600 -0.001 0.000 1.033 28 S CA 1.467 59.666 58.200 -0.002 0.000 1.011 28 S CB -0.221 62.977 63.200 -0.003 0.000 0.852 28 S HN 0.284 nan 8.310 nan 0.000 0.457 29 R N 0.273 120.772 120.500 -0.001 0.000 2.062 29 R HA -0.004 4.339 4.340 0.004 0.000 0.231 29 R C 2.683 178.983 176.300 -0.000 0.000 1.136 29 R CA 1.810 57.910 56.100 -0.001 0.000 0.948 29 R CB -0.547 29.753 30.300 -0.001 0.000 0.845 29 R HN 0.443 nan 8.270 nan 0.000 0.430 30 S N 0.623 116.323 115.700 -0.000 0.000 2.370 30 S HA -0.103 4.370 4.470 0.004 0.000 0.226 30 S C 1.624 176.225 174.600 0.001 0.000 1.033 30 S CA 1.112 59.312 58.200 0.001 0.000 1.011 30 S CB -0.054 63.146 63.200 0.001 0.000 0.852 30 S HN 0.298 nan 8.310 nan 0.000 0.457 31 L N 0.699 121.922 121.223 0.000 0.000 2.640 31 L HA 0.241 4.584 4.340 0.004 0.000 0.230 31 L C 0.172 177.042 176.870 0.000 0.000 1.123 31 L CA 0.021 54.861 54.840 0.000 0.000 0.900 31 L CB -0.212 41.847 42.059 0.000 0.000 1.146 31 L HN 0.146 nan 8.230 nan 0.000 0.484 32 D N 1.446 121.846 120.400 -0.000 0.000 2.723 32 D HA -0.155 4.487 4.640 0.004 0.000 0.236 32 D C 0.191 176.490 176.300 -0.001 0.000 1.138 32 D CA 0.780 54.779 54.000 -0.000 0.000 0.676 32 D CB -0.133 40.667 40.800 -0.000 0.000 1.069 32 D HN 0.397 nan 8.370 nan 0.000 0.430 33 A N 0.934 123.754 122.820 -0.001 0.000 2.325 33 A HA 0.675 4.997 4.320 0.004 0.000 0.333 33 A C -2.224 175.359 177.584 -0.002 0.000 1.155 33 A CA -1.112 50.925 52.037 -0.001 0.000 0.814 33 A CB 1.172 20.171 19.000 -0.001 0.000 1.206 33 A HN -0.000 nan 8.150 nan 0.000 0.482 34 P HA -0.006 nan 4.420 nan 0.000 0.264 34 P C 0.865 178.163 177.300 -0.003 0.000 1.193 34 P CA -0.236 62.863 63.100 -0.002 0.000 0.763 34 P CB 0.617 32.315 31.700 -0.002 0.000 0.810 35 L N 4.867 126.089 121.223 -0.003 0.000 2.051 35 L HA -0.204 4.138 4.340 0.004 0.000 0.214 35 L C 2.306 179.173 176.870 -0.004 0.000 1.076 35 L CA 2.910 57.748 54.840 -0.004 0.000 0.758 35 L CB -1.851 40.205 42.059 -0.004 0.000 0.890 35 L HN 0.530 nan 8.230 nan 0.000 0.433 36 T N -3.921 110.630 114.554 -0.004 0.000 3.077 36 T HA -0.105 4.247 4.350 0.004 0.000 0.269 36 T C 1.729 176.426 174.700 -0.004 0.000 1.146 36 T CA 1.081 63.179 62.100 -0.004 0.000 1.091 36 T CB -0.751 68.115 68.868 -0.004 0.000 0.892 36 T HN 0.566 nan 8.240 nan 0.000 0.533 37 S N -0.013 115.685 115.700 -0.004 0.000 2.535 37 S HA 0.276 4.749 4.470 0.004 0.000 0.214 37 S C 0.514 175.111 174.600 -0.005 0.000 0.980 37 S CA -0.554 57.643 58.200 -0.004 0.000 0.907 37 S CB -0.271 62.927 63.200 -0.003 0.000 0.790 37 S HN 0.340 nan 8.310 nan 0.000 0.510 38 V N 2.398 122.309 119.914 -0.006 0.000 2.530 38 V HA 0.518 4.640 4.120 0.004 0.000 0.282 38 V C 0.132 176.220 176.094 -0.009 0.000 1.048 38 V CA -0.370 61.926 62.300 -0.007 0.000 0.997 38 V CB 0.697 32.516 31.823 -0.007 0.000 0.987 38 V HN 0.277 nan 8.190 nan 0.000 0.477 39 R N 2.929 123.423 120.500 -0.010 0.000 2.513 39 R HA 0.731 5.073 4.340 0.004 0.000 0.301 39 R C -1.356 174.933 176.300 -0.017 0.000 0.968 39 R CA -0.310 55.782 56.100 -0.013 0.000 0.872 39 R CB 2.051 32.343 30.300 -0.012 0.000 1.177 39 R HN 0.559 nan 8.270 nan 0.000 0.444 40 V N 5.215 125.116 119.914 -0.021 0.000 2.604 40 V HA 0.573 4.695 4.120 0.004 0.000 0.305 40 V C -0.318 175.754 176.094 -0.037 0.000 1.043 40 V CA -0.722 61.561 62.300 -0.029 0.000 0.888 40 V CB 2.092 33.899 31.823 -0.027 0.000 0.995 40 V HN 0.631 nan 8.190 nan 0.000 0.429 41 I N 5.140 125.679 120.570 -0.052 0.000 2.447 41 I HA 0.489 4.661 4.170 0.004 0.000 0.287 41 I C -0.670 175.387 176.117 -0.099 0.000 1.023 41 I CA -0.322 60.937 61.300 -0.068 0.000 1.083 41 I CB 1.894 39.851 38.000 -0.072 0.000 1.245 41 I HN 0.417 nan 8.210 nan 0.000 0.434 42 I N 5.366 125.882 120.570 -0.091 0.000 2.353 42 I HA 0.334 4.507 4.170 0.004 0.000 0.293 42 I C -0.215 175.823 176.117 -0.132 0.000 0.992 42 I CA -0.120 61.114 61.300 -0.109 0.000 1.268 42 I CB 1.672 39.629 38.000 -0.072 0.000 1.387 42 I HN 0.490 nan 8.210 nan 0.000 0.478 43 T N 5.427 119.863 114.554 -0.198 0.000 2.864 43 T HA 0.263 4.615 4.350 0.004 0.000 0.299 43 T C -0.402 174.241 174.700 -0.095 0.000 1.011 43 T CA -0.672 61.319 62.100 -0.182 0.000 0.975 43 T CB 0.844 69.488 68.868 -0.374 0.000 0.962 43 T HN 0.468 nan 8.240 nan 0.000 0.448 44 E N 3.263 123.443 120.200 -0.034 0.000 2.331 44 E HA 0.430 4.782 4.350 0.004 0.000 0.272 44 E C -0.322 176.301 176.600 0.038 0.000 1.036 44 E CA -0.320 56.075 56.400 -0.008 0.000 0.864 44 E CB 1.029 30.724 29.700 -0.009 0.000 1.035 44 E HN 0.510 nan 8.360 nan 0.000 0.408 45 M N 1.669 121.287 119.600 0.030 0.000 2.456 45 M HA 0.443 4.925 4.480 0.004 0.000 0.324 45 M C -0.304 176.029 176.300 0.055 0.000 1.124 45 M CA -0.843 54.505 55.300 0.079 0.000 0.959 45 M CB 1.967 34.592 32.600 0.041 0.000 1.692 45 M HN 0.456 nan 8.290 nan 0.000 0.444 46 A N 2.338 125.188 122.820 0.049 0.000 2.407 46 A HA 0.274 4.596 4.320 0.004 0.000 0.248 46 A C 0.930 178.504 177.584 -0.016 0.000 1.082 46 A CA -0.439 51.542 52.037 -0.092 0.000 0.785 46 A CB 0.373 19.119 19.000 -0.423 0.000 1.020 46 A HN 0.977 nan 8.150 nan 0.000 0.489 47 K N 1.934 122.327 120.400 -0.012 0.000 2.218 47 K HA -0.151 4.171 4.320 0.004 0.000 0.205 47 K C 1.322 177.961 176.600 0.066 0.000 1.046 47 K CA 1.578 57.895 56.287 0.051 0.000 0.933 47 K CB -0.113 32.403 32.500 0.027 0.000 0.728 47 K HN 0.744 nan 8.250 nan 0.000 0.454 48 G N -0.125 108.671 108.800 -0.007 0.000 3.371 48 G HA2 -0.019 3.944 3.960 0.004 0.000 0.248 48 G HA3 -0.019 3.944 3.960 0.004 0.000 0.248 48 G C 0.359 175.373 174.900 0.190 0.000 1.161 48 G CA -0.262 44.862 45.100 0.040 0.000 0.796 48 G HN 0.424 nan 8.290 nan 0.000 0.539 49 H N -1.343 117.787 119.070 0.099 0.000 2.923 49 H HA 0.277 4.835 4.556 0.004 0.000 0.268 49 H C -0.984 174.461 175.328 0.195 0.000 1.148 49 H CA -0.556 55.556 56.048 0.106 0.000 1.146 49 H CB 0.958 30.772 29.762 0.086 0.000 1.607 49 H HN 0.226 nan 8.280 nan 0.000 0.566 50 F N 1.444 121.460 119.950 0.109 0.000 2.539 50 F HA 0.546 5.074 4.527 0.002 0.000 0.328 50 F C -0.300 175.519 175.800 0.030 0.000 1.148 50 F CA -0.902 57.128 58.000 0.051 0.000 0.940 50 F CB 1.325 40.352 39.000 0.044 0.000 1.194 50 F HN -0.073 nan 8.300 nan 0.000 0.438 51 G N 6.261 114.823 108.800 -0.397 0.000 2.416 51 G HA2 0.668 4.631 3.960 0.004 0.000 0.329 51 G HA3 0.668 4.631 3.960 0.004 0.000 0.329 51 G C -1.547 172.994 174.900 -0.598 0.000 1.173 51 G CA -0.706 44.152 45.100 -0.404 0.000 0.929 51 G HN 0.617 nan 8.290 nan 0.000 0.475 52 I N 1.364 121.674 120.570 -0.434 0.000 2.468 52 I HA 0.419 4.592 4.170 0.004 0.000 0.285 52 I C 0.934 176.946 176.117 -0.174 0.000 1.039 52 I CA -0.275 60.828 61.300 -0.329 0.000 1.074 52 I CB 1.999 39.819 38.000 -0.301 0.000 1.228 52 I HN 0.893 nan 8.210 nan 0.000 0.436 53 G N 4.153 112.878 108.800 -0.125 0.000 2.179 53 G HA2 -0.157 3.805 3.960 0.004 0.000 0.257 53 G HA3 -0.157 3.805 3.960 0.004 0.000 0.257 53 G C 0.948 175.804 174.900 -0.074 0.000 1.010 53 G CA 0.476 45.528 45.100 -0.080 0.000 0.736 53 G HN 1.563 nan 8.290 nan 0.000 0.513 54 G N -1.754 106.994 108.800 -0.087 0.000 2.141 54 G HA2 -0.134 3.828 3.960 0.004 0.000 0.242 54 G HA3 -0.134 3.828 3.960 0.004 0.000 0.242 54 G C -0.090 174.770 174.900 -0.067 0.000 0.982 54 G CA 0.984 46.044 45.100 -0.067 0.000 0.662 54 G HN 1.173 nan 8.290 nan 0.000 0.527 55 E N -0.657 119.489 120.200 -0.089 0.000 2.340 55 E HA 0.563 4.916 4.350 0.004 0.000 0.273 55 E C 0.481 177.022 176.600 -0.099 0.000 0.891 55 E CA -1.077 55.279 56.400 -0.074 0.000 0.757 55 E CB 1.670 31.336 29.700 -0.057 0.000 1.231 55 E HN 0.190 nan 8.360 nan 0.000 0.439 56 L N 2.036 123.223 121.223 -0.060 0.000 2.559 56 L HA -0.066 4.276 4.340 0.004 0.000 0.282 56 L C 1.432 178.270 176.870 -0.053 0.000 1.232 56 L CA 0.180 54.993 54.840 -0.045 0.000 0.885 56 L CB 0.247 42.304 42.059 -0.002 0.000 1.131 56 L HN 0.829 nan 8.230 nan 0.000 0.498 57 A N 2.302 125.096 122.820 -0.043 0.000 1.969 57 A HA -0.168 4.154 4.320 0.004 0.000 0.218 57 A C 2.356 179.965 177.584 0.042 0.000 1.169 57 A CA 1.630 53.671 52.037 0.007 0.000 0.635 57 A CB -0.522 18.589 19.000 0.185 0.000 0.810 57 A HN 0.931 nan 8.150 nan 0.000 0.445 58 S N 0.683 116.411 115.700 0.046 0.000 2.387 58 S HA -0.223 4.249 4.470 0.004 0.000 0.230 58 S C 1.500 176.110 174.600 0.016 0.000 1.035 58 S CA 1.666 59.885 58.200 0.033 0.000 1.014 58 S CB -0.492 62.723 63.200 0.025 0.000 0.836 58 S HN 0.662 nan 8.310 nan 0.000 0.466 59 K N 0.569 120.972 120.400 0.005 0.000 2.458 59 K HA 0.472 4.794 4.320 0.004 0.000 0.194 59 K C 0.055 176.652 176.600 -0.005 0.000 1.024 59 K CA -0.040 56.246 56.287 -0.002 0.000 1.108 59 K CB 0.326 32.821 32.500 -0.009 0.000 0.846 59 K HN 0.306 nan 8.250 nan 0.000 0.518 60 V N 0.000 119.913 119.914 -0.002 0.000 2.409 60 V HA 0.000 4.122 4.120 0.004 0.000 0.244 60 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 60 V CB 0.000 31.809 31.823 -0.024 0.000 1.184 60 V HN 0.000 nan 8.190 nan 0.000 0.556