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 2fm7_1_B DATA FIRST_RESID 1 DATA SEQUENCE PIAQIHIREG RSDEQKETLI REVSEAISRS LDAPLTSVRV IITEMAKGHF DATA SEQUENCE GIGGELASKV RG 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 0.000 177.295 177.300 -0.008 0.000 1.155 1 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 1 P CB 0.000 31.697 31.700 -0.006 0.000 0.726 2 I N 1.400 121.964 120.570 -0.009 0.000 2.448 2 I HA 0.644 4.814 4.170 -0.000 0.000 0.281 2 I C -0.115 175.993 176.117 -0.016 0.000 1.027 2 I CA -0.638 60.654 61.300 -0.013 0.000 1.111 2 I CB 1.849 39.841 38.000 -0.012 0.000 1.236 2 I HN 0.480 nan 8.210 nan 0.000 0.452 3 A N 6.200 129.007 122.820 -0.021 0.000 2.274 3 A HA 0.498 4.818 4.320 -0.000 0.000 0.309 3 A C -0.415 177.143 177.584 -0.043 0.000 1.226 3 A CA -0.410 51.612 52.037 -0.025 0.000 0.853 3 A CB 1.005 19.991 19.000 -0.023 0.000 1.146 3 A HN 0.734 nan 8.150 nan 0.000 0.518 4 Q N 2.830 122.599 119.800 -0.052 0.000 2.325 4 Q HA 0.577 4.917 4.340 -0.000 0.000 0.262 4 Q C -1.469 174.456 176.000 -0.125 0.000 0.968 4 Q CA -0.310 55.429 55.803 -0.106 0.000 0.877 4 Q CB 0.710 29.377 28.738 -0.117 0.000 1.253 4 Q HN 0.722 nan 8.270 nan 0.000 0.448 5 I N 3.874 124.350 120.570 -0.157 0.000 2.339 5 I HA 0.252 4.422 4.170 -0.000 0.000 0.290 5 I C -0.664 175.332 176.117 -0.202 0.000 0.994 5 I CA -0.807 60.420 61.300 -0.121 0.000 1.191 5 I CB 1.199 39.156 38.000 -0.072 0.000 1.343 5 I HN 0.634 nan 8.210 nan 0.000 0.458 6 H N 6.663 125.681 119.070 -0.086 0.000 2.604 6 H HA 0.571 5.127 4.556 -0.000 0.000 0.306 6 H C -0.350 174.875 175.328 -0.172 0.000 1.075 6 H CA -0.268 55.702 56.048 -0.131 0.000 1.357 6 H CB 0.976 30.638 29.762 -0.167 0.000 1.426 6 H HN 0.513 nan 8.280 nan 0.000 0.470 7 I N -0.381 120.160 120.570 -0.049 0.000 2.730 7 I HA 0.521 4.691 4.170 -0.000 0.000 0.298 7 I C -0.470 175.597 176.117 -0.083 0.000 1.089 7 I CA -1.345 59.905 61.300 -0.084 0.000 1.041 7 I CB 2.086 40.055 38.000 -0.051 0.000 1.235 7 I HN 0.324 nan 8.210 nan 0.000 0.423 8 R N 3.160 123.612 120.500 -0.080 0.000 2.623 8 R HA 0.115 4.455 4.340 -0.000 0.000 0.271 8 R C 0.026 176.324 176.300 -0.003 0.000 1.043 8 R CA -0.265 55.824 56.100 -0.018 0.000 1.083 8 R CB 0.448 30.773 30.300 0.041 0.000 0.974 8 R HN 0.808 nan 8.270 nan 0.000 0.436 9 E N 0.633 120.836 120.200 0.006 0.000 2.408 9 E HA 0.210 4.559 4.350 -0.000 0.000 0.259 9 E C 0.348 176.950 176.600 0.003 0.000 1.110 9 E CA -0.042 56.358 56.400 0.001 0.000 0.929 9 E CB 0.636 30.335 29.700 -0.003 0.000 0.971 9 E HN 0.760 nan 8.360 nan 0.000 0.438 10 G N 1.814 110.614 108.800 -0.001 0.000 2.165 10 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.144 10 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.144 10 G C -0.323 174.577 174.900 -0.000 0.000 1.049 10 G CA -0.405 44.695 45.100 0.000 0.000 0.741 10 G HN 0.467 nan 8.290 nan 0.000 0.493 11 R N 0.426 120.924 120.500 -0.003 0.000 2.854 11 R HA 0.705 5.045 4.340 -0.000 0.000 0.271 11 R C 0.633 176.930 176.300 -0.005 0.000 0.996 11 R CA -0.140 55.958 56.100 -0.003 0.000 0.961 11 R CB 1.513 31.810 30.300 -0.005 0.000 1.182 11 R HN 0.383 nan 8.270 nan 0.000 0.479 12 S N 0.210 115.907 115.700 -0.004 0.000 2.579 12 S HA 0.018 4.488 4.470 -0.000 0.000 0.275 12 S C 0.314 174.911 174.600 -0.006 0.000 1.345 12 S CA -0.603 57.595 58.200 -0.004 0.000 1.031 12 S CB 0.775 63.973 63.200 -0.003 0.000 0.892 12 S HN 0.504 nan 8.310 nan 0.000 0.529 13 D N 1.606 122.003 120.400 -0.006 0.000 2.104 13 D HA -0.104 4.536 4.640 -0.000 0.000 0.194 13 D C 1.803 178.099 176.300 -0.007 0.000 0.994 13 D CA 1.696 55.692 54.000 -0.007 0.000 0.830 13 D CB -0.453 40.343 40.800 -0.006 0.000 0.959 13 D HN 0.730 nan 8.370 nan 0.000 0.452 14 E N 0.759 120.955 120.200 -0.006 0.000 2.048 14 E HA -0.238 4.112 4.350 -0.000 0.000 0.202 14 E C 2.026 178.622 176.600 -0.006 0.000 1.021 14 E CA 1.204 57.601 56.400 -0.005 0.000 0.825 14 E CB -0.397 29.300 29.700 -0.004 0.000 0.756 14 E HN 0.376 nan 8.360 nan 0.000 0.454 15 Q N 0.231 120.027 119.800 -0.006 0.000 2.084 15 Q HA -0.187 4.152 4.340 -0.000 0.000 0.202 15 Q C 1.868 177.862 176.000 -0.009 0.000 0.978 15 Q CA 1.533 57.332 55.803 -0.006 0.000 0.844 15 Q CB 0.019 28.754 28.738 -0.005 0.000 0.898 15 Q HN 0.078 nan 8.270 nan 0.000 0.426 16 K N 0.245 120.639 120.400 -0.011 0.000 2.147 16 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 16 K C 1.868 178.459 176.600 -0.015 0.000 1.049 16 K CA 1.284 57.562 56.287 -0.014 0.000 0.936 16 K CB 0.039 32.529 32.500 -0.016 0.000 0.722 16 K HN 0.224 nan 8.250 nan 0.000 0.446 17 E N -0.371 119.822 120.200 -0.012 0.000 2.216 17 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 17 E C 1.278 177.872 176.600 -0.010 0.000 0.988 17 E CA 1.016 57.410 56.400 -0.011 0.000 0.834 17 E CB 0.268 29.962 29.700 -0.009 0.000 0.772 17 E HN 0.228 nan 8.360 nan 0.000 0.479 18 T N 1.576 116.125 114.554 -0.009 0.000 2.812 18 T HA -0.137 4.213 4.350 -0.000 0.000 0.264 18 T C 1.821 176.515 174.700 -0.009 0.000 1.042 18 T CA 0.905 63.000 62.100 -0.008 0.000 1.140 18 T CB -0.222 68.643 68.868 -0.006 0.000 0.870 18 T HN 0.112 nan 8.240 nan 0.000 0.445 19 L N 1.269 122.486 121.223 -0.011 0.000 1.990 19 L HA -0.070 4.270 4.340 -0.000 0.000 0.213 19 L C 2.191 179.052 176.870 -0.015 0.000 1.072 19 L CA 1.678 56.510 54.840 -0.013 0.000 0.755 19 L CB -0.690 41.359 42.059 -0.017 0.000 0.889 19 L HN 0.264 nan 8.230 nan 0.000 0.432 20 I N -0.709 119.851 120.570 -0.017 0.000 2.118 20 I HA -0.391 3.779 4.170 -0.000 0.000 0.241 20 I C 2.800 178.908 176.117 -0.014 0.000 1.070 20 I CA 1.965 63.255 61.300 -0.018 0.000 1.327 20 I CB -0.400 37.589 38.000 -0.019 0.000 1.034 20 I HN 0.354 nan 8.210 nan 0.000 0.405 21 R N 0.741 121.234 120.500 -0.011 0.000 2.073 21 R HA -0.182 4.158 4.340 -0.000 0.000 0.234 21 R C 2.288 178.583 176.300 -0.008 0.000 1.134 21 R CA 1.519 57.614 56.100 -0.009 0.000 0.952 21 R CB -0.087 30.209 30.300 -0.008 0.000 0.850 21 R HN 0.294 nan 8.270 nan 0.000 0.433 22 E N 0.131 120.326 120.200 -0.008 0.000 2.058 22 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 22 E C 2.109 178.705 176.600 -0.007 0.000 0.997 22 E CA 1.367 57.763 56.400 -0.006 0.000 0.801 22 E CB -0.290 29.406 29.700 -0.006 0.000 0.746 22 E HN 0.224 nan 8.360 nan 0.000 0.450 23 V N 1.314 121.222 119.914 -0.009 0.000 2.307 23 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 23 V C 2.464 178.552 176.094 -0.009 0.000 1.045 23 V CA 1.749 64.043 62.300 -0.009 0.000 1.024 23 V CB -0.488 31.327 31.823 -0.013 0.000 0.651 23 V HN 0.185 nan 8.190 nan 0.000 0.449 24 S N -0.632 115.062 115.700 -0.010 0.000 2.370 24 S HA -0.282 4.188 4.470 -0.000 0.000 0.226 24 S C 1.990 176.586 174.600 -0.007 0.000 1.033 24 S CA 1.961 60.155 58.200 -0.009 0.000 1.011 24 S CB -0.268 62.926 63.200 -0.010 0.000 0.852 24 S HN 0.664 nan 8.310 nan 0.000 0.457 25 E N 0.710 120.907 120.200 -0.006 0.000 2.106 25 E HA -0.041 4.309 4.350 -0.000 0.000 0.192 25 E C 2.204 178.801 176.600 -0.004 0.000 0.984 25 E CA 0.923 57.320 56.400 -0.005 0.000 0.806 25 E CB -0.229 29.469 29.700 -0.004 0.000 0.750 25 E HN 0.486 nan 8.360 nan 0.000 0.458 26 A N 0.558 123.376 122.820 -0.004 0.000 1.902 26 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 26 A C 2.126 179.708 177.584 -0.003 0.000 1.181 26 A CA 1.162 53.198 52.037 -0.003 0.000 0.623 26 A CB -0.574 18.424 19.000 -0.003 0.000 0.818 26 A HN 0.213 nan 8.150 nan 0.000 0.443 27 I N -0.715 119.853 120.570 -0.004 0.000 2.113 27 I HA -0.242 3.928 4.170 -0.000 0.000 0.238 27 I C 2.895 179.010 176.117 -0.003 0.000 1.070 27 I CA 1.621 62.919 61.300 -0.004 0.000 1.332 27 I CB -0.440 37.557 38.000 -0.005 0.000 1.044 27 I HN 0.448 nan 8.210 nan 0.000 0.402 28 S N 0.882 116.580 115.700 -0.004 0.000 2.365 28 S HA -0.301 4.169 4.470 -0.000 0.000 0.225 28 S C 2.288 176.886 174.600 -0.003 0.000 1.039 28 S CA 1.960 60.157 58.200 -0.003 0.000 1.033 28 S CB -0.377 62.821 63.200 -0.004 0.000 0.887 28 S HN 0.330 nan 8.310 nan 0.000 0.447 29 R N 0.482 120.980 120.500 -0.002 0.000 2.082 29 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 29 R C 2.451 178.751 176.300 -0.001 0.000 1.136 29 R CA 2.253 58.352 56.100 -0.002 0.000 0.935 29 R CB -0.669 29.630 30.300 -0.002 0.000 0.842 29 R HN 0.627 nan 8.270 nan 0.000 0.430 30 S N 0.429 116.129 115.700 -0.001 0.000 2.453 30 S HA -0.021 4.449 4.470 -0.000 0.000 0.231 30 S C 1.846 176.446 174.600 -0.000 0.000 1.005 30 S CA 0.706 58.906 58.200 -0.000 0.000 0.949 30 S CB -0.027 63.173 63.200 -0.000 0.000 0.774 30 S HN 0.343 nan 8.310 nan 0.000 0.510 31 L N 1.125 122.347 121.223 -0.001 0.000 2.585 31 L HA 0.224 4.564 4.340 -0.000 0.000 0.226 31 L C 0.467 177.336 176.870 -0.001 0.000 1.113 31 L CA 0.246 55.085 54.840 -0.001 0.000 0.876 31 L CB -0.546 41.512 42.059 -0.001 0.000 1.072 31 L HN 0.222 nan 8.230 nan 0.000 0.468 32 D N 0.810 121.210 120.400 -0.001 0.000 2.723 32 D HA -0.175 4.465 4.640 -0.000 0.000 0.236 32 D C 0.044 176.343 176.300 -0.001 0.000 1.138 32 D CA 0.748 54.747 54.000 -0.001 0.000 0.676 32 D CB -0.337 40.462 40.800 -0.001 0.000 1.069 32 D HN 0.390 nan 8.370 nan 0.000 0.430 33 A N 0.110 122.929 122.820 -0.002 0.000 2.320 33 A HA 0.776 5.096 4.320 -0.000 0.000 0.334 33 A C -2.415 175.167 177.584 -0.003 0.000 1.147 33 A CA -1.343 50.692 52.037 -0.002 0.000 0.820 33 A CB 1.101 20.100 19.000 -0.003 0.000 1.218 33 A HN 0.140 nan 8.150 nan 0.000 0.482 34 P HA 0.107 nan 4.420 nan 0.000 0.268 34 P C 0.956 178.253 177.300 -0.004 0.000 1.205 34 P CA -0.249 62.849 63.100 -0.003 0.000 0.771 34 P CB 0.550 32.248 31.700 -0.003 0.000 0.858 35 L N 2.191 123.411 121.223 -0.004 0.000 2.042 35 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 35 L C 2.293 179.160 176.870 -0.005 0.000 1.076 35 L CA 2.538 57.376 54.840 -0.005 0.000 0.749 35 L CB -0.831 41.225 42.059 -0.005 0.000 0.893 35 L HN 0.513 nan 8.230 nan 0.000 0.432 36 T N -3.220 111.331 114.554 -0.005 0.000 2.977 36 T HA -0.128 4.222 4.350 -0.000 0.000 0.271 36 T C 1.720 176.416 174.700 -0.005 0.000 1.105 36 T CA 1.337 63.434 62.100 -0.005 0.000 1.116 36 T CB -0.331 68.535 68.868 -0.004 0.000 0.878 36 T HN 0.508 nan 8.240 nan 0.000 0.509 37 S N -0.057 115.640 115.700 -0.005 0.000 2.558 37 S HA 0.262 4.732 4.470 -0.000 0.000 0.217 37 S C 0.504 175.100 174.600 -0.006 0.000 0.975 37 S CA -0.455 57.741 58.200 -0.005 0.000 0.912 37 S CB -0.191 63.007 63.200 -0.004 0.000 0.776 37 S HN 0.339 nan 8.310 nan 0.000 0.526 38 V N 2.820 122.729 119.914 -0.007 0.000 2.385 38 V HA 0.426 4.546 4.120 -0.000 0.000 0.269 38 V C 0.179 176.266 176.094 -0.011 0.000 1.043 38 V CA -0.420 61.875 62.300 -0.009 0.000 0.906 38 V CB 0.430 32.248 31.823 -0.008 0.000 0.995 38 V HN 0.336 nan 8.190 nan 0.000 0.467 39 R N 3.339 123.831 120.500 -0.013 0.000 2.514 39 R HA 0.780 5.120 4.340 -0.000 0.000 0.301 39 R C -1.352 174.936 176.300 -0.021 0.000 0.962 39 R CA -0.571 55.519 56.100 -0.016 0.000 0.882 39 R CB 2.322 32.613 30.300 -0.015 0.000 1.143 39 R HN 0.532 nan 8.270 nan 0.000 0.452 40 V N 4.980 124.880 119.914 -0.024 0.000 2.531 40 V HA 0.476 4.596 4.120 -0.000 0.000 0.301 40 V C -0.340 175.730 176.094 -0.041 0.000 1.034 40 V CA -0.720 61.561 62.300 -0.032 0.000 0.865 40 V CB 1.925 33.730 31.823 -0.030 0.000 0.995 40 V HN 0.628 nan 8.190 nan 0.000 0.424 41 I N 5.367 125.903 120.570 -0.056 0.000 2.378 41 I HA 0.494 4.664 4.170 -0.000 0.000 0.291 41 I C -0.514 175.543 176.117 -0.101 0.000 0.992 41 I CA -0.307 60.950 61.300 -0.071 0.000 1.154 41 I CB 1.791 39.745 38.000 -0.078 0.000 1.315 41 I HN 0.431 nan 8.210 nan 0.000 0.448 42 I N 5.529 126.044 120.570 -0.092 0.000 2.321 42 I HA 0.304 4.474 4.170 -0.000 0.000 0.291 42 I C -0.297 175.745 176.117 -0.124 0.000 0.998 42 I CA -0.138 61.098 61.300 -0.107 0.000 1.227 42 I CB 1.587 39.546 38.000 -0.068 0.000 1.368 42 I HN 0.497 nan 8.210 nan 0.000 0.466 43 T N 5.735 120.172 114.554 -0.194 0.000 2.786 43 T HA 0.284 4.634 4.350 -0.000 0.000 0.283 43 T C -0.316 174.341 174.700 -0.072 0.000 0.992 43 T CA -0.607 61.390 62.100 -0.170 0.000 0.954 43 T CB 1.052 69.696 68.868 -0.374 0.000 0.934 43 T HN 0.469 nan 8.240 nan 0.000 0.440 44 E N 2.869 123.062 120.200 -0.012 0.000 2.301 44 E HA 0.381 4.731 4.350 -0.000 0.000 0.275 44 E C -0.416 176.217 176.600 0.056 0.000 1.030 44 E CA -0.418 55.988 56.400 0.010 0.000 0.852 44 E CB 1.077 30.779 29.700 0.004 0.000 1.060 44 E HN 0.477 nan 8.360 nan 0.000 0.401 45 M N 2.482 122.106 119.600 0.041 0.000 2.072 45 M HA 0.341 4.821 4.480 -0.000 0.000 0.331 45 M C -0.192 176.143 176.300 0.058 0.000 1.004 45 M CA -0.610 54.734 55.300 0.074 0.000 0.952 45 M CB 1.638 34.239 32.600 0.001 0.000 1.511 45 M HN 0.505 nan 8.290 nan 0.000 0.422 46 A N 3.317 126.160 122.820 0.037 0.000 2.448 46 A HA 0.174 4.494 4.320 -0.000 0.000 0.239 46 A C 0.945 178.456 177.584 -0.123 0.000 1.080 46 A CA -0.029 51.928 52.037 -0.133 0.000 0.779 46 A CB 0.391 19.135 19.000 -0.427 0.000 1.026 46 A HN 0.922 nan 8.150 nan 0.000 0.499 47 K N 0.841 121.168 120.400 -0.121 0.000 2.360 47 K HA -0.085 4.235 4.320 -0.000 0.000 0.201 47 K C 1.180 177.764 176.600 -0.027 0.000 1.046 47 K CA 1.236 57.499 56.287 -0.040 0.000 0.945 47 K CB 0.042 32.523 32.500 -0.032 0.000 0.750 47 K HN 0.751 nan 8.250 nan 0.000 0.464 48 G N -0.621 108.118 108.800 -0.102 0.000 3.774 48 G HA2 0.042 4.002 3.960 -0.000 0.000 0.287 48 G HA3 0.042 4.002 3.960 -0.000 0.000 0.287 48 G C 0.211 175.228 174.900 0.195 0.000 1.030 48 G CA -0.325 44.782 45.100 0.011 0.000 0.824 48 G HN 0.356 nan 8.290 nan 0.000 0.518 49 H N -1.060 118.064 119.070 0.089 0.000 2.784 49 H HA 0.297 4.853 4.556 -0.000 0.000 0.273 49 H C -0.915 174.520 175.328 0.178 0.000 1.112 49 H CA -0.503 55.604 56.048 0.099 0.000 1.162 49 H CB 1.038 30.848 29.762 0.080 0.000 1.586 49 H HN 0.234 nan 8.280 nan 0.000 0.548 50 F N 1.325 121.336 119.950 0.101 0.000 2.562 50 F HA 0.562 5.089 4.527 0.000 0.000 0.319 50 F C -0.522 175.292 175.800 0.024 0.000 1.154 50 F CA -0.939 57.087 58.000 0.042 0.000 0.931 50 F CB 1.491 40.511 39.000 0.034 0.000 1.198 50 F HN -0.085 nan 8.300 nan 0.000 0.444 51 G N 6.286 114.853 108.800 -0.389 0.000 2.495 51 G HA2 0.656 4.616 3.960 -0.000 0.000 0.318 51 G HA3 0.656 4.616 3.960 -0.000 0.000 0.318 51 G C -1.659 172.900 174.900 -0.569 0.000 1.257 51 G CA -0.723 44.122 45.100 -0.424 0.000 0.962 51 G HN 0.631 nan 8.290 nan 0.000 0.483 52 I N 1.558 121.856 120.570 -0.454 0.000 2.410 52 I HA 0.440 4.610 4.170 -0.000 0.000 0.286 52 I C 1.014 177.032 176.117 -0.165 0.000 1.009 52 I CA -0.165 60.950 61.300 -0.308 0.000 1.111 52 I CB 1.913 39.737 38.000 -0.293 0.000 1.262 52 I HN 0.886 nan 8.210 nan 0.000 0.443 53 G N 4.226 112.960 108.800 -0.110 0.000 2.198 53 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.260 53 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.260 53 G C 1.003 175.863 174.900 -0.067 0.000 1.025 53 G CA 0.487 45.544 45.100 -0.071 0.000 0.769 53 G HN 1.485 nan 8.290 nan 0.000 0.507 54 G N -1.611 107.143 108.800 -0.077 0.000 2.205 54 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.261 54 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.261 54 G C 0.295 175.157 174.900 -0.063 0.000 0.980 54 G CA 1.215 46.279 45.100 -0.060 0.000 0.632 54 G HN 0.957 nan 8.290 nan 0.000 0.533 55 E N -0.599 119.553 120.200 -0.080 0.000 2.280 55 E HA 0.658 5.008 4.350 -0.000 0.000 0.261 55 E C 0.407 176.946 176.600 -0.101 0.000 1.088 55 E CA -0.875 55.480 56.400 -0.074 0.000 0.915 55 E CB 0.989 30.647 29.700 -0.070 0.000 1.141 55 E HN 0.230 nan 8.360 nan 0.000 0.433 56 L N 1.383 122.558 121.223 -0.079 0.000 2.397 56 L HA 0.117 4.457 4.340 -0.000 0.000 0.271 56 L C 1.155 177.954 176.870 -0.118 0.000 1.148 56 L CA -0.051 54.736 54.840 -0.088 0.000 0.825 56 L CB 1.047 43.085 42.059 -0.035 0.000 1.117 56 L HN 0.740 nan 8.230 nan 0.000 0.456 57 A N 1.788 124.503 122.820 -0.175 0.000 1.877 57 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 57 A C 2.226 179.793 177.584 -0.029 0.000 1.186 57 A CA 1.932 53.876 52.037 -0.155 0.000 0.620 57 A CB -0.662 18.228 19.000 -0.184 0.000 0.822 57 A HN 0.852 nan 8.150 nan 0.000 0.443 58 S N 0.133 115.838 115.700 0.009 0.000 2.413 58 S HA -0.257 4.213 4.470 -0.000 0.000 0.237 58 S C 1.763 176.363 174.600 0.000 0.000 1.044 58 S CA 2.043 60.253 58.200 0.017 0.000 1.024 58 S CB -0.252 62.958 63.200 0.016 0.000 0.829 58 S HN 0.603 nan 8.310 nan 0.000 0.475 59 K N 0.345 120.735 120.400 -0.016 0.000 2.262 59 K HA 0.143 4.463 4.320 -0.000 0.000 0.200 59 K C 1.918 178.506 176.600 -0.021 0.000 1.049 59 K CA 0.826 57.102 56.287 -0.018 0.000 0.979 59 K CB 0.236 32.721 32.500 -0.025 0.000 0.773 59 K HN 0.416 nan 8.250 nan 0.000 0.474 60 V N -3.375 116.521 119.914 -0.029 0.000 3.562 60 V HA 0.329 4.449 4.120 -0.000 0.000 0.270 60 V C 0.878 176.961 176.094 -0.019 0.000 1.418 60 V CA 0.190 62.472 62.300 -0.030 0.000 1.033 60 V CB 0.504 32.296 31.823 -0.050 0.000 0.820 60 V HN 0.209 nan 8.190 nan 0.000 0.441 61 R N 0.757 121.250 120.500 -0.011 0.000 3.702 61 R HA -0.135 4.205 4.340 -0.000 0.000 0.318 61 R C 0.685 177.001 176.300 0.026 0.000 0.704 61 R CA 2.102 58.210 56.100 0.013 0.000 1.693 61 R CB -1.807 28.502 30.300 0.015 0.000 1.795 61 R HN 1.336 nan 8.270 nan 0.000 0.489 62 G N 0.000 108.805 108.800 0.009 0.000 0.000 62 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 62 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 62 G CA 0.000 45.112 45.100 0.021 0.000 0.000 62 G HN 0.000 nan 8.290 nan 0.000 0.000