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_C DATA FIRST_RESID 1 DATA SEQUENCE PIAQIHIREG RSDEQKETLI REVSEAISRS LDAPLTSVRV IITEMAKGHF DATA SEQUENCE GIGGELASKV R 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 -0.009 0.000 1.155 1 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 1 P CB 0.000 31.696 31.700 -0.006 0.000 0.726 2 I N 1.263 121.827 120.570 -0.010 0.000 2.476 2 I HA 0.631 4.801 4.170 -0.001 0.000 0.281 2 I C -0.147 175.960 176.117 -0.017 0.000 1.040 2 I CA -0.665 60.627 61.300 -0.014 0.000 1.094 2 I CB 1.861 39.853 38.000 -0.013 0.000 1.219 2 I HN 0.488 nan 8.210 nan 0.000 0.450 3 A N 6.097 128.904 122.820 -0.022 0.000 2.290 3 A HA 0.505 4.825 4.320 -0.001 0.000 0.310 3 A C -0.425 177.131 177.584 -0.046 0.000 1.202 3 A CA -0.379 51.642 52.037 -0.027 0.000 0.837 3 A CB 1.081 20.066 19.000 -0.025 0.000 1.139 3 A HN 0.735 nan 8.150 nan 0.000 0.509 4 Q N 2.535 122.302 119.800 -0.055 0.000 2.347 4 Q HA 0.559 4.898 4.340 -0.001 0.000 0.262 4 Q C -1.463 174.456 176.000 -0.135 0.000 0.980 4 Q CA -0.311 55.426 55.803 -0.110 0.000 0.867 4 Q CB 0.796 29.462 28.738 -0.121 0.000 1.242 4 Q HN 0.730 nan 8.270 nan 0.000 0.453 5 I N 4.043 124.515 120.570 -0.164 0.000 2.339 5 I HA 0.261 4.431 4.170 -0.001 0.000 0.290 5 I C -0.164 175.820 176.117 -0.222 0.000 0.994 5 I CA -0.798 60.422 61.300 -0.133 0.000 1.191 5 I CB 1.007 38.960 38.000 -0.078 0.000 1.343 5 I HN 0.476 nan 8.210 nan 0.000 0.458 6 H N 7.494 126.512 119.070 -0.087 0.000 2.668 6 H HA 0.516 5.072 4.556 -0.001 0.000 0.303 6 H C -0.311 174.913 175.328 -0.173 0.000 1.074 6 H CA -0.110 55.858 56.048 -0.133 0.000 1.406 6 H CB 1.494 31.154 29.762 -0.170 0.000 1.442 6 H HN 0.554 nan 8.280 nan 0.000 0.482 7 I N -0.102 120.435 120.570 -0.055 0.000 2.865 7 I HA 0.515 4.684 4.170 -0.001 0.000 0.302 7 I C 0.052 176.119 176.117 -0.083 0.000 1.140 7 I CA -1.298 59.949 61.300 -0.087 0.000 1.021 7 I CB 2.351 40.320 38.000 -0.052 0.000 1.233 7 I HN 0.262 nan 8.210 nan 0.000 0.427 8 R N 1.916 122.368 120.500 -0.080 0.000 2.980 8 R HA 0.213 4.552 4.340 -0.001 0.000 0.285 8 R C -0.240 176.059 176.300 -0.002 0.000 1.072 8 R CA -0.250 55.840 56.100 -0.016 0.000 1.203 8 R CB 0.297 30.621 30.300 0.041 0.000 1.163 8 R HN 0.667 nan 8.270 nan 0.000 0.545 9 E N -1.319 118.890 120.200 0.014 0.000 2.222 9 E HA 0.383 4.732 4.350 -0.001 0.000 0.267 9 E C -0.414 176.190 176.600 0.008 0.000 0.963 9 E CA -0.246 56.158 56.400 0.007 0.000 0.837 9 E CB 1.739 31.442 29.700 0.005 0.000 1.183 9 E HN 0.739 nan 8.360 nan 0.000 0.403 10 G N 2.395 111.197 108.800 0.003 0.000 2.462 10 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.124 10 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.124 10 G C -0.466 174.436 174.900 0.002 0.000 1.062 10 G CA -0.461 44.642 45.100 0.003 0.000 0.764 10 G HN 0.390 nan 8.290 nan 0.000 0.485 11 R N -0.536 119.964 120.500 -0.001 0.000 2.869 11 R HA 0.747 5.086 4.340 -0.001 0.000 0.263 11 R C 0.202 176.500 176.300 -0.003 0.000 1.066 11 R CA -0.382 55.717 56.100 -0.002 0.000 0.960 11 R CB 1.120 31.418 30.300 -0.003 0.000 1.221 11 R HN 0.318 nan 8.270 nan 0.000 0.474 12 S N 0.299 115.997 115.700 -0.003 0.000 2.580 12 S HA 0.064 4.533 4.470 -0.001 0.000 0.274 12 S C 0.091 174.688 174.600 -0.005 0.000 1.329 12 S CA -0.748 57.449 58.200 -0.004 0.000 1.036 12 S CB 0.871 64.069 63.200 -0.003 0.000 0.919 12 S HN 0.487 nan 8.310 nan 0.000 0.515 13 D N 1.923 122.320 120.400 -0.005 0.000 2.116 13 D HA -0.129 4.511 4.640 -0.001 0.000 0.193 13 D C 1.694 177.990 176.300 -0.006 0.000 0.998 13 D CA 1.563 55.559 54.000 -0.006 0.000 0.836 13 D CB -0.334 40.462 40.800 -0.005 0.000 0.951 13 D HN 0.685 nan 8.370 nan 0.000 0.449 14 E N 0.522 120.719 120.200 -0.005 0.000 2.118 14 E HA -0.195 4.154 4.350 -0.001 0.000 0.195 14 E C 2.017 178.614 176.600 -0.006 0.000 0.992 14 E CA 0.898 57.295 56.400 -0.005 0.000 0.804 14 E CB -0.221 29.476 29.700 -0.004 0.000 0.741 14 E HN 0.379 nan 8.360 nan 0.000 0.458 15 Q N 0.297 120.094 119.800 -0.005 0.000 2.083 15 Q HA -0.139 4.201 4.340 -0.001 0.000 0.198 15 Q C 1.805 177.800 176.000 -0.008 0.000 0.969 15 Q CA 1.295 57.095 55.803 -0.006 0.000 0.838 15 Q CB 0.078 28.813 28.738 -0.004 0.000 0.900 15 Q HN 0.066 nan 8.270 nan 0.000 0.436 16 K N 0.064 120.458 120.400 -0.010 0.000 2.097 16 K HA -0.180 4.139 4.320 -0.001 0.000 0.206 16 K C 2.221 178.812 176.600 -0.014 0.000 1.049 16 K CA 1.683 57.961 56.287 -0.014 0.000 0.933 16 K CB -0.118 32.373 32.500 -0.015 0.000 0.717 16 K HN 0.342 nan 8.250 nan 0.000 0.442 17 E N 0.297 120.490 120.200 -0.011 0.000 2.150 17 E HA -0.148 4.202 4.350 -0.001 0.000 0.193 17 E C 1.932 178.526 176.600 -0.010 0.000 0.985 17 E CA 1.854 58.248 56.400 -0.011 0.000 0.814 17 E CB -1.116 28.579 29.700 -0.009 0.000 0.752 17 E HN 0.371 nan 8.360 nan 0.000 0.466 18 T N 0.362 114.911 114.554 -0.009 0.000 2.812 18 T HA -0.011 4.339 4.350 -0.001 0.000 0.264 18 T C 2.036 176.730 174.700 -0.009 0.000 1.042 18 T CA 1.041 63.136 62.100 -0.008 0.000 1.140 18 T CB -0.320 68.545 68.868 -0.006 0.000 0.870 18 T HN 0.300 nan 8.240 nan 0.000 0.445 19 L N 1.273 122.489 121.223 -0.011 0.000 1.990 19 L HA -0.064 4.275 4.340 -0.001 0.000 0.213 19 L C 2.201 179.062 176.870 -0.015 0.000 1.072 19 L CA 1.652 56.484 54.840 -0.013 0.000 0.755 19 L CB -0.694 41.355 42.059 -0.017 0.000 0.889 19 L HN 0.247 nan 8.230 nan 0.000 0.432 20 I N -0.776 119.784 120.570 -0.017 0.000 2.118 20 I HA -0.379 3.791 4.170 -0.001 0.000 0.241 20 I C 2.808 178.916 176.117 -0.014 0.000 1.070 20 I CA 1.906 63.195 61.300 -0.018 0.000 1.327 20 I CB -0.311 37.678 38.000 -0.019 0.000 1.034 20 I HN 0.350 nan 8.210 nan 0.000 0.405 21 R N 0.671 121.164 120.500 -0.012 0.000 2.073 21 R HA -0.187 4.153 4.340 -0.001 0.000 0.234 21 R C 2.263 178.558 176.300 -0.008 0.000 1.134 21 R CA 1.520 57.614 56.100 -0.009 0.000 0.952 21 R CB -0.107 30.189 30.300 -0.008 0.000 0.850 21 R HN 0.280 nan 8.270 nan 0.000 0.433 22 E N 0.184 120.380 120.200 -0.008 0.000 2.058 22 E HA -0.167 4.183 4.350 -0.001 0.000 0.194 22 E C 2.114 178.709 176.600 -0.007 0.000 0.997 22 E CA 1.422 57.818 56.400 -0.007 0.000 0.801 22 E CB -0.320 29.377 29.700 -0.006 0.000 0.746 22 E HN 0.228 nan 8.360 nan 0.000 0.450 23 V N 1.290 121.199 119.914 -0.009 0.000 2.295 23 V HA -0.222 3.898 4.120 -0.001 0.000 0.246 23 V C 2.474 178.562 176.094 -0.009 0.000 1.049 23 V CA 1.816 64.111 62.300 -0.010 0.000 1.024 23 V CB -0.524 31.290 31.823 -0.014 0.000 0.648 23 V HN 0.184 nan 8.190 nan 0.000 0.447 24 S N -0.490 115.203 115.700 -0.010 0.000 2.370 24 S HA -0.217 4.252 4.470 -0.001 0.000 0.226 24 S C 1.892 176.487 174.600 -0.007 0.000 1.033 24 S CA 1.658 59.852 58.200 -0.010 0.000 1.011 24 S CB -0.272 62.922 63.200 -0.010 0.000 0.852 24 S HN 0.717 nan 8.310 nan 0.000 0.457 25 E N 1.196 121.392 120.200 -0.006 0.000 2.107 25 E HA -0.031 4.318 4.350 -0.001 0.000 0.191 25 E C 2.354 178.952 176.600 -0.004 0.000 0.982 25 E CA 0.938 57.335 56.400 -0.005 0.000 0.809 25 E CB -0.239 29.458 29.700 -0.004 0.000 0.756 25 E HN 0.512 nan 8.360 nan 0.000 0.459 26 A N 1.532 124.350 122.820 -0.004 0.000 1.930 26 A HA -0.130 4.190 4.320 -0.001 0.000 0.217 26 A C 2.197 179.779 177.584 -0.003 0.000 1.175 26 A CA 0.880 52.915 52.037 -0.003 0.000 0.627 26 A CB -0.503 18.496 19.000 -0.003 0.000 0.815 26 A HN 0.098 nan 8.150 nan 0.000 0.443 27 I N -0.849 119.719 120.570 -0.004 0.000 2.133 27 I HA -0.222 3.947 4.170 -0.001 0.000 0.238 27 I C 2.883 178.998 176.117 -0.004 0.000 1.074 27 I CA 1.520 62.818 61.300 -0.004 0.000 1.342 27 I CB -0.435 37.562 38.000 -0.006 0.000 1.053 27 I HN 0.440 nan 8.210 nan 0.000 0.404 28 S N 0.937 116.634 115.700 -0.004 0.000 2.368 28 S HA -0.315 4.155 4.470 -0.001 0.000 0.226 28 S C 2.286 176.884 174.600 -0.003 0.000 1.044 28 S CA 2.045 60.243 58.200 -0.004 0.000 1.062 28 S CB -0.392 62.806 63.200 -0.004 0.000 0.931 28 S HN 0.315 nan 8.310 nan 0.000 0.440 29 R N 0.511 121.010 120.500 -0.003 0.000 2.103 29 R HA -0.116 4.223 4.340 -0.001 0.000 0.234 29 R C 2.581 178.880 176.300 -0.001 0.000 1.132 29 R CA 2.360 58.459 56.100 -0.002 0.000 0.925 29 R CB -0.734 29.565 30.300 -0.002 0.000 0.842 29 R HN 0.663 nan 8.270 nan 0.000 0.430 30 S N 0.227 115.926 115.700 -0.001 0.000 2.423 30 S HA -0.046 4.423 4.470 -0.001 0.000 0.231 30 S C 1.896 176.496 174.600 -0.001 0.000 1.014 30 S CA 0.819 59.018 58.200 -0.001 0.000 0.965 30 S CB -0.121 63.079 63.200 -0.000 0.000 0.785 30 S HN 0.372 nan 8.310 nan 0.000 0.495 31 L N 1.069 122.292 121.223 -0.001 0.000 2.592 31 L HA 0.225 4.564 4.340 -0.001 0.000 0.227 31 L C 0.458 177.328 176.870 -0.001 0.000 1.127 31 L CA 0.272 55.111 54.840 -0.001 0.000 0.884 31 L CB -0.608 41.450 42.059 -0.001 0.000 1.065 31 L HN 0.224 nan 8.230 nan 0.000 0.457 32 D N 0.988 121.387 120.400 -0.001 0.000 2.699 32 D HA -0.170 4.469 4.640 -0.001 0.000 0.239 32 D C 0.025 176.324 176.300 -0.002 0.000 1.136 32 D CA 0.756 54.755 54.000 -0.001 0.000 0.668 32 D CB -0.385 40.415 40.800 -0.001 0.000 1.060 32 D HN 0.389 nan 8.370 nan 0.000 0.429 33 A N 0.311 123.130 122.820 -0.002 0.000 2.311 33 A HA 0.787 5.106 4.320 -0.001 0.000 0.334 33 A C -2.401 175.182 177.584 -0.003 0.000 1.139 33 A CA -1.289 50.747 52.037 -0.002 0.000 0.830 33 A CB 1.104 20.102 19.000 -0.003 0.000 1.234 33 A HN 0.145 nan 8.150 nan 0.000 0.483 34 P HA 0.189 nan 4.420 nan 0.000 0.271 34 P C 0.833 178.131 177.300 -0.004 0.000 1.216 34 P CA -0.388 62.710 63.100 -0.003 0.000 0.771 34 P CB 0.615 32.313 31.700 -0.003 0.000 0.864 35 L N 3.254 124.475 121.223 -0.004 0.000 1.990 35 L HA -0.256 4.084 4.340 -0.001 0.000 0.213 35 L C 2.163 179.030 176.870 -0.006 0.000 1.072 35 L CA 2.609 57.446 54.840 -0.005 0.000 0.755 35 L CB -1.566 40.490 42.059 -0.005 0.000 0.889 35 L HN 0.469 nan 8.230 nan 0.000 0.432 36 T N -2.673 111.878 114.554 -0.005 0.000 2.760 36 T HA -0.254 4.095 4.350 -0.001 0.000 0.269 36 T C 1.825 176.522 174.700 -0.006 0.000 1.047 36 T CA 1.539 63.636 62.100 -0.005 0.000 1.139 36 T CB -0.969 67.897 68.868 -0.004 0.000 0.855 36 T HN 0.578 nan 8.240 nan 0.000 0.471 37 S N 0.597 116.294 115.700 -0.005 0.000 2.522 37 S HA 0.145 4.615 4.470 -0.001 0.000 0.227 37 S C 0.762 175.357 174.600 -0.007 0.000 0.986 37 S CA -0.384 57.813 58.200 -0.005 0.000 0.929 37 S CB -0.562 62.635 63.200 -0.005 0.000 0.769 37 S HN 0.382 nan 8.310 nan 0.000 0.529 38 V N 2.595 122.504 119.914 -0.007 0.000 2.427 38 V HA 0.421 4.540 4.120 -0.001 0.000 0.268 38 V C 0.271 176.359 176.094 -0.011 0.000 1.046 38 V CA -0.388 61.906 62.300 -0.009 0.000 0.970 38 V CB 0.235 32.053 31.823 -0.009 0.000 1.001 38 V HN 0.324 nan 8.190 nan 0.000 0.476 39 R N 3.237 123.729 120.500 -0.013 0.000 2.494 39 R HA 0.770 5.109 4.340 -0.001 0.000 0.305 39 R C -1.413 174.875 176.300 -0.021 0.000 0.959 39 R CA -0.595 55.495 56.100 -0.016 0.000 0.864 39 R CB 2.386 32.677 30.300 -0.016 0.000 1.159 39 R HN 0.558 nan 8.270 nan 0.000 0.446 40 V N 4.703 124.602 119.914 -0.025 0.000 2.487 40 V HA 0.423 4.542 4.120 -0.001 0.000 0.298 40 V C -0.338 175.731 176.094 -0.042 0.000 1.028 40 V CA -0.818 61.462 62.300 -0.033 0.000 0.860 40 V CB 1.911 33.715 31.823 -0.031 0.000 0.991 40 V HN 0.638 nan 8.190 nan 0.000 0.427 41 I N 6.740 127.276 120.570 -0.057 0.000 2.404 41 I HA 0.613 4.782 4.170 -0.001 0.000 0.293 41 I C -1.237 174.820 176.117 -0.100 0.000 0.992 41 I CA -0.667 60.590 61.300 -0.071 0.000 1.149 41 I CB 1.685 39.640 38.000 -0.075 0.000 1.315 41 I HN 0.710 nan 8.210 nan 0.000 0.446 42 I N 6.937 127.452 120.570 -0.092 0.000 2.406 42 I HA 0.526 4.695 4.170 -0.001 0.000 0.290 42 I C -1.004 175.039 176.117 -0.123 0.000 0.999 42 I CA -0.015 61.219 61.300 -0.111 0.000 1.124 42 I CB 1.767 39.722 38.000 -0.076 0.000 1.289 42 I HN 0.502 nan 8.210 nan 0.000 0.441 43 T N 6.628 121.067 114.554 -0.193 0.000 2.791 43 T HA 0.391 4.740 4.350 -0.001 0.000 0.288 43 T C -0.376 174.285 174.700 -0.065 0.000 0.999 43 T CA -0.416 61.586 62.100 -0.164 0.000 0.952 43 T CB 0.725 69.376 68.868 -0.362 0.000 0.938 43 T HN 0.620 nan 8.240 nan 0.000 0.444 44 E N 2.943 123.139 120.200 -0.007 0.000 2.301 44 E HA 0.363 4.712 4.350 -0.001 0.000 0.275 44 E C -0.401 176.235 176.600 0.061 0.000 1.030 44 E CA -0.362 56.047 56.400 0.015 0.000 0.852 44 E CB 1.060 30.766 29.700 0.009 0.000 1.060 44 E HN 0.471 nan 8.360 nan 0.000 0.401 45 M N 2.462 122.089 119.600 0.046 0.000 2.101 45 M HA 0.336 4.815 4.480 -0.001 0.000 0.340 45 M C -0.194 176.151 176.300 0.075 0.000 1.057 45 M CA -0.602 54.746 55.300 0.081 0.000 0.984 45 M CB 1.651 34.252 32.600 0.002 0.000 1.560 45 M HN 0.509 nan 8.290 nan 0.000 0.435 46 A N 2.541 125.407 122.820 0.076 0.000 2.448 46 A HA 0.431 4.750 4.320 -0.001 0.000 0.239 46 A C 1.401 178.938 177.584 -0.078 0.000 1.080 46 A CA 0.443 52.430 52.037 -0.085 0.000 0.779 46 A CB 0.196 18.983 19.000 -0.356 0.000 1.026 46 A HN 0.980 nan 8.150 nan 0.000 0.499 47 K N 0.945 121.292 120.400 -0.090 0.000 2.173 47 K HA -0.084 4.236 4.320 -0.001 0.000 0.207 47 K C 1.465 178.054 176.600 -0.019 0.000 1.046 47 K CA 2.309 58.577 56.287 -0.031 0.000 0.929 47 K CB -0.889 31.589 32.500 -0.038 0.000 0.720 47 K HN 1.584 nan 8.250 nan 0.000 0.453 48 G N -1.472 107.267 108.800 -0.101 0.000 3.690 48 G HA2 0.283 4.242 3.960 -0.001 0.000 0.283 48 G HA3 0.283 4.242 3.960 -0.001 0.000 0.283 48 G C 0.410 175.412 174.900 0.171 0.000 1.057 48 G CA 0.100 45.198 45.100 -0.004 0.000 0.821 48 G HN 0.760 nan 8.290 nan 0.000 0.526 49 H N -1.082 118.041 119.070 0.087 0.000 2.784 49 H HA 0.296 4.851 4.556 -0.001 0.000 0.273 49 H C -0.994 174.441 175.328 0.178 0.000 1.112 49 H CA -0.516 55.590 56.048 0.096 0.000 1.162 49 H CB 1.020 30.828 29.762 0.076 0.000 1.586 49 H HN 0.235 nan 8.280 nan 0.000 0.548 50 F N 1.258 121.267 119.950 0.098 0.000 2.562 50 F HA 0.568 5.095 4.527 -0.000 0.000 0.319 50 F C -0.583 175.231 175.800 0.024 0.000 1.154 50 F CA -0.909 57.115 58.000 0.040 0.000 0.931 50 F CB 1.560 40.581 39.000 0.035 0.000 1.198 50 F HN -0.074 nan 8.300 nan 0.000 0.444 51 G N 6.151 114.736 108.800 -0.358 0.000 2.495 51 G HA2 0.665 4.625 3.960 -0.001 0.000 0.318 51 G HA3 0.665 4.625 3.960 -0.001 0.000 0.318 51 G C -1.720 172.840 174.900 -0.567 0.000 1.257 51 G CA -0.727 44.129 45.100 -0.406 0.000 0.962 51 G HN 0.632 nan 8.290 nan 0.000 0.483 52 I N 1.523 121.821 120.570 -0.453 0.000 2.410 52 I HA 0.442 4.611 4.170 -0.001 0.000 0.286 52 I C 1.002 177.020 176.117 -0.166 0.000 1.009 52 I CA -0.156 60.959 61.300 -0.309 0.000 1.111 52 I CB 1.931 39.749 38.000 -0.303 0.000 1.262 52 I HN 0.902 nan 8.210 nan 0.000 0.443 53 G N 4.166 112.900 108.800 -0.110 0.000 2.179 53 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.257 53 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.257 53 G C 1.005 175.865 174.900 -0.066 0.000 1.010 53 G CA 0.458 45.515 45.100 -0.071 0.000 0.736 53 G HN 1.480 nan 8.290 nan 0.000 0.513 54 G N -1.876 106.878 108.800 -0.077 0.000 2.225 54 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.254 54 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.254 54 G C 0.312 175.176 174.900 -0.060 0.000 0.988 54 G CA 1.146 46.210 45.100 -0.059 0.000 0.625 54 G HN 0.917 nan 8.290 nan 0.000 0.527 55 E N -0.301 119.854 120.200 -0.075 0.000 2.267 55 E HA 0.688 5.037 4.350 -0.001 0.000 0.258 55 E C 0.701 177.242 176.600 -0.099 0.000 1.074 55 E CA -0.876 55.483 56.400 -0.069 0.000 0.915 55 E CB 0.743 30.406 29.700 -0.062 0.000 1.186 55 E HN 0.283 nan 8.360 nan 0.000 0.439 56 L N 0.930 122.107 121.223 -0.077 0.000 2.417 56 L HA 0.135 4.474 4.340 -0.001 0.000 0.268 56 L C 1.427 178.225 176.870 -0.121 0.000 1.158 56 L CA 0.143 54.930 54.840 -0.088 0.000 0.819 56 L CB 0.826 42.864 42.059 -0.036 0.000 1.112 56 L HN 0.674 nan 8.230 nan 0.000 0.458 57 A N 2.070 124.783 122.820 -0.179 0.000 1.933 57 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 57 A C 2.466 180.028 177.584 -0.037 0.000 1.175 57 A CA 1.821 53.760 52.037 -0.163 0.000 0.628 57 A CB -1.120 17.765 19.000 -0.191 0.000 0.814 57 A HN 0.983 nan 8.150 nan 0.000 0.444 58 S N -0.127 115.572 115.700 -0.001 0.000 2.381 58 S HA -0.255 4.215 4.470 -0.001 0.000 0.230 58 S C 2.170 176.767 174.600 -0.006 0.000 1.052 58 S CA 3.523 61.729 58.200 0.010 0.000 1.068 58 S CB -0.724 62.482 63.200 0.009 0.000 0.918 58 S HN 0.883 nan 8.310 nan 0.000 0.448 59 K N 0.924 121.313 120.400 -0.019 0.000 2.167 59 K HA 0.451 4.770 4.320 -0.001 0.000 0.203 59 K C 1.040 177.623 176.600 -0.028 0.000 1.052 59 K CA 0.924 57.198 56.287 -0.022 0.000 0.956 59 K CB -1.335 31.151 32.500 -0.024 0.000 0.735 59 K HN 0.858 nan 8.250 nan 0.000 0.451 60 V N 0.109 119.995 119.914 -0.047 0.000 2.439 60 V HA 0.668 4.787 4.120 -0.001 0.000 0.271 60 V C 0.329 176.410 176.094 -0.023 0.000 1.040 60 V CA -0.371 61.903 62.300 -0.043 0.000 1.002 60 V CB -0.397 31.385 31.823 -0.068 0.000 1.000 60 V HN 0.775 nan 8.190 nan 0.000 0.477 61 R N 0.000 120.492 120.500 -0.013 0.000 2.786 61 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 61 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 61 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 61 R HN 0.000 nan 8.270 nan 0.000 0.535