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 3ofq_1_Z DATA FIRST_RESID 1 DATA SEQUENCE AKTIKITQTR SAIGRLPKHK ATLLGLGLRR IGHTVEREDT PAIRGMINAV DATA SEQUENCE SFMVKVEE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 K N 0.151 120.548 120.400 -0.004 0.000 1.226 2 K HA -0.180 4.140 4.320 -0.000 0.000 0.750 2 K C 0.451 177.048 176.600 -0.005 0.000 1.872 2 K CA 1.294 57.578 56.287 -0.004 0.000 1.268 2 K CB -1.091 31.406 32.500 -0.005 0.000 2.312 2 K HN 1.015 nan 8.250 nan 0.000 0.456 3 T N -1.134 113.417 114.554 -0.005 0.000 3.608 3 T HA 0.222 4.572 4.350 -0.000 0.000 0.293 3 T C -0.632 174.064 174.700 -0.007 0.000 0.933 3 T CA 0.243 62.340 62.100 -0.005 0.000 1.081 3 T CB 0.297 69.162 68.868 -0.004 0.000 1.166 3 T HN 0.526 nan 8.240 nan 0.000 0.500 4 I N 1.836 122.401 120.570 -0.008 0.000 9.058 4 I HA -0.169 4.001 4.170 -0.000 0.000 0.126 4 I C -0.535 175.575 176.117 -0.012 0.000 1.865 4 I CA 0.564 61.858 61.300 -0.011 0.000 2.042 4 I CB -0.372 37.621 38.000 -0.012 0.000 3.943 4 I HN 0.385 nan 8.210 nan 0.000 0.170 5 K N 4.998 125.389 120.400 -0.015 0.000 2.345 5 K HA 0.744 5.064 4.320 -0.000 0.000 0.255 5 K C -0.555 176.033 176.600 -0.020 0.000 0.934 5 K CA -0.955 55.322 56.287 -0.017 0.000 0.801 5 K CB 2.477 34.963 32.500 -0.025 0.000 1.137 5 K HN 0.286 nan 8.250 nan 0.000 0.424 6 I N 1.503 122.064 120.570 -0.016 0.000 2.664 6 I HA 0.417 4.587 4.170 -0.000 0.000 0.308 6 I C 0.144 176.249 176.117 -0.021 0.000 0.984 6 I CA -0.422 60.864 61.300 -0.023 0.000 1.213 6 I CB 1.587 39.574 38.000 -0.022 0.000 1.379 6 I HN 0.616 nan 8.210 nan 0.000 0.501 7 T N 2.921 117.457 114.554 -0.030 0.000 3.097 7 T HA 0.202 4.552 4.350 -0.000 0.000 0.332 7 T C 0.347 175.025 174.700 -0.036 0.000 1.269 7 T CA -0.466 61.618 62.100 -0.026 0.000 1.076 7 T CB 2.678 71.530 68.868 -0.027 0.000 1.209 7 T HN 0.573 nan 8.240 nan 0.000 0.474 8 Q N 1.512 121.297 119.800 -0.026 0.000 1.890 8 Q HA -0.041 4.299 4.340 -0.000 0.000 0.208 8 Q C 1.692 177.670 176.000 -0.035 0.000 0.982 8 Q CA 3.155 58.935 55.803 -0.038 0.000 0.856 8 Q CB -0.049 28.679 28.738 -0.017 0.000 0.915 8 Q HN 1.136 nan 8.270 nan 0.000 0.427 9 T N -4.302 110.244 114.554 -0.012 0.000 7.990 9 T HA -0.242 4.108 4.350 -0.000 0.000 0.305 9 T C -0.100 174.611 174.700 0.018 0.000 2.080 9 T CA 1.241 63.341 62.100 0.000 0.000 3.423 9 T CB -1.226 67.639 68.868 -0.004 0.000 1.630 9 T HN 0.422 nan 8.240 nan 0.000 0.911 10 R N 1.426 121.938 120.500 0.019 0.000 2.564 10 R HA 0.603 4.943 4.340 -0.000 0.000 0.284 10 R C -0.223 176.105 176.300 0.048 0.000 1.031 10 R CA -0.121 56.011 56.100 0.052 0.000 0.904 10 R CB 2.023 32.386 30.300 0.106 0.000 1.199 10 R HN 0.535 nan 8.270 nan 0.000 0.443 11 S N 1.025 116.757 115.700 0.054 0.000 2.549 11 S HA 0.090 4.560 4.470 -0.000 0.000 0.286 11 S C 1.111 175.751 174.600 0.067 0.000 1.314 11 S CA -0.163 58.066 58.200 0.048 0.000 1.062 11 S CB 1.514 64.739 63.200 0.042 0.000 0.865 11 S HN 0.772 nan 8.310 nan 0.000 0.498 12 A N 4.001 126.853 122.820 0.054 0.000 2.258 12 A HA 0.148 4.468 4.320 -0.000 0.000 0.206 12 A C 1.463 179.093 177.584 0.077 0.000 1.222 12 A CA 0.049 52.129 52.037 0.071 0.000 0.822 12 A CB -0.907 18.121 19.000 0.047 0.000 0.804 12 A HN 0.916 nan 8.150 nan 0.000 0.483 13 I N -0.141 120.468 120.570 0.065 0.000 2.043 13 I HA -0.262 3.908 4.170 -0.000 0.000 0.223 13 I C 2.710 178.859 176.117 0.053 0.000 1.026 13 I CA 1.658 62.988 61.300 0.051 0.000 1.326 13 I CB -0.891 37.133 38.000 0.040 0.000 1.060 13 I HN 0.395 nan 8.210 nan 0.000 0.386 14 G N 0.598 109.430 108.800 0.053 0.000 2.527 14 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.219 14 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.219 14 G C 0.823 175.748 174.900 0.043 0.000 1.117 14 G CA 0.162 45.285 45.100 0.039 0.000 0.759 14 G HN 0.190 nan 8.290 nan 0.000 0.556 15 R N -0.139 120.413 120.500 0.086 0.000 2.784 15 R HA 0.259 4.599 4.340 -0.000 0.000 0.266 15 R C 1.016 177.337 176.300 0.036 0.000 1.044 15 R CA -0.529 55.639 56.100 0.113 0.000 1.151 15 R CB 0.085 30.541 30.300 0.260 0.000 1.037 15 R HN -0.002 nan 8.270 nan 0.000 0.478 16 L N 2.619 123.799 121.223 -0.072 0.000 2.473 16 L HA 0.073 4.413 4.340 -0.000 0.000 0.265 16 L C -1.239 175.629 176.870 -0.004 0.000 1.243 16 L CA -1.094 53.681 54.840 -0.109 0.000 0.822 16 L CB -0.418 41.465 42.059 -0.293 0.000 1.101 16 L HN 0.456 nan 8.230 nan 0.000 0.507 17 P HA -0.043 nan 4.420 nan 0.000 0.222 17 P C 1.431 178.765 177.300 0.057 0.000 1.153 17 P CA 0.961 64.079 63.100 0.028 0.000 0.798 17 P CB 0.230 31.937 31.700 0.013 0.000 0.796 18 K N -1.376 119.063 120.400 0.064 0.000 2.217 18 K HA -0.136 4.184 4.320 -0.000 0.000 0.202 18 K C 1.761 178.504 176.600 0.239 0.000 1.051 18 K CA 1.070 57.429 56.287 0.120 0.000 0.952 18 K CB -0.120 32.447 32.500 0.113 0.000 0.736 18 K HN 0.125 nan 8.250 nan 0.000 0.453 19 H N 0.462 119.560 119.070 0.048 0.000 2.329 19 H HA 0.055 4.611 4.556 -0.000 0.000 0.306 19 H C 1.597 176.939 175.328 0.024 0.000 1.062 19 H CA 1.210 57.288 56.048 0.050 0.000 1.364 19 H CB -0.015 29.814 29.762 0.111 0.000 1.409 19 H HN 0.061 nan 8.280 nan 0.000 0.519 20 K N 0.469 120.973 120.400 0.173 0.000 2.127 20 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 20 K C 2.251 178.886 176.600 0.058 0.000 1.047 20 K CA 1.256 57.595 56.287 0.087 0.000 0.927 20 K CB -0.126 32.413 32.500 0.065 0.000 0.716 20 K HN 0.226 nan 8.250 nan 0.000 0.450 21 A N 1.289 124.150 122.820 0.068 0.000 1.828 21 A HA -0.201 4.119 4.320 -0.000 0.000 0.215 21 A C 2.365 179.965 177.584 0.026 0.000 1.203 21 A CA 2.442 54.505 52.037 0.044 0.000 0.614 21 A CB -1.483 17.548 19.000 0.052 0.000 0.844 21 A HN 0.493 nan 8.150 nan 0.000 0.445 22 T N -2.157 112.413 114.554 0.027 0.000 2.969 22 T HA -0.090 4.260 4.350 -0.000 0.000 0.271 22 T C 1.574 176.254 174.700 -0.032 0.000 1.127 22 T CA 1.467 63.560 62.100 -0.011 0.000 1.102 22 T CB -0.310 68.534 68.868 -0.041 0.000 0.855 22 T HN 0.109 nan 8.240 nan 0.000 0.536 23 L N -0.144 121.065 121.223 -0.024 0.000 2.084 23 L HA 0.227 4.567 4.340 -0.000 0.000 0.202 23 L C 2.501 179.360 176.870 -0.018 0.000 1.074 23 L CA 0.920 55.742 54.840 -0.030 0.000 0.757 23 L CB -1.446 40.599 42.059 -0.025 0.000 0.918 23 L HN 0.290 nan 8.230 nan 0.000 0.444 24 L N 0.317 121.536 121.223 -0.007 0.000 2.137 24 L HA -0.174 4.166 4.340 -0.000 0.000 0.213 24 L C 2.477 179.341 176.870 -0.011 0.000 1.085 24 L CA 1.960 56.795 54.840 -0.007 0.000 0.760 24 L CB -1.880 40.180 42.059 0.001 0.000 0.893 24 L HN 0.302 nan 8.230 nan 0.000 0.434 25 G N -1.943 106.851 108.800 -0.010 0.000 2.551 25 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.216 25 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.216 25 G C 1.520 176.410 174.900 -0.016 0.000 1.137 25 G CA 0.020 45.113 45.100 -0.011 0.000 0.798 25 G HN 0.375 nan 8.290 nan 0.000 0.536 26 L N 0.329 121.539 121.223 -0.021 0.000 2.607 26 L HA 0.292 4.632 4.340 -0.000 0.000 0.228 26 L C 1.462 178.321 176.870 -0.018 0.000 1.123 26 L CA 0.164 54.991 54.840 -0.022 0.000 0.890 26 L CB 0.000 42.041 42.059 -0.031 0.000 1.103 26 L HN 0.245 nan 8.230 nan 0.000 0.468 27 G N 2.422 111.209 108.800 -0.022 0.000 2.392 27 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.256 27 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.256 27 G C -0.352 174.527 174.900 -0.035 0.000 0.920 27 G CA 0.389 45.470 45.100 -0.031 0.000 1.316 27 G HN 0.424 nan 8.290 nan 0.000 0.416 28 L N -0.967 120.238 121.223 -0.030 0.000 2.849 28 L HA 0.597 4.937 4.340 -0.000 0.000 0.256 28 L C 0.544 177.407 176.870 -0.012 0.000 0.951 28 L CA -1.355 53.474 54.840 -0.018 0.000 1.003 28 L CB 0.512 42.579 42.059 0.014 0.000 1.408 28 L HN 0.191 nan 8.230 nan 0.000 0.463 29 R N 1.803 122.292 120.500 -0.018 0.000 2.060 29 R HA 0.226 4.566 4.340 -0.000 0.000 0.218 29 R C 0.497 176.802 176.300 0.008 0.000 1.200 29 R CA 0.954 57.050 56.100 -0.008 0.000 0.935 29 R CB -0.157 30.134 30.300 -0.016 0.000 0.814 29 R HN 0.620 nan 8.270 nan 0.000 0.460 30 R N 1.278 121.789 120.500 0.017 0.000 2.919 30 R HA 0.085 4.425 4.340 -0.000 0.000 0.284 30 R C 0.447 176.763 176.300 0.027 0.000 1.104 30 R CA -0.029 56.086 56.100 0.025 0.000 1.207 30 R CB -0.205 30.115 30.300 0.033 0.000 1.162 30 R HN 0.388 nan 8.270 nan 0.000 0.561 31 I N -1.027 119.557 120.570 0.023 0.000 2.472 31 I HA 0.268 4.438 4.170 -0.000 0.000 0.305 31 I C 0.121 176.249 176.117 0.019 0.000 1.196 31 I CA 0.242 61.552 61.300 0.018 0.000 1.613 31 I CB -0.773 37.237 38.000 0.016 0.000 1.501 31 I HN 0.698 nan 8.210 nan 0.000 0.754 32 G N 4.306 113.121 108.800 0.025 0.000 2.830 32 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.298 32 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.298 32 G C 0.000 174.928 174.900 0.047 0.000 1.031 32 G CA 0.149 45.263 45.100 0.023 0.000 1.179 32 G HN 0.989 nan 8.290 nan 0.000 0.527 33 H N 1.082 120.143 119.070 -0.015 0.000 2.551 33 H HA 0.212 4.768 4.556 -0.000 0.000 0.266 33 H C 1.856 177.176 175.328 -0.014 0.000 0.977 33 H CA 1.990 58.031 56.048 -0.013 0.000 1.163 33 H CB 0.350 30.105 29.762 -0.012 0.000 1.381 33 H HN 1.116 nan 8.280 nan 0.000 0.581 34 T N -0.705 113.816 114.554 -0.054 0.000 4.131 34 T HA -0.217 4.133 4.350 -0.000 0.000 0.347 34 T C 0.158 174.821 174.700 -0.062 0.000 0.755 34 T CA 0.501 62.549 62.100 -0.086 0.000 1.936 34 T CB -2.540 66.245 68.868 -0.137 0.000 1.861 34 T HN 0.283 nan 8.240 nan 0.000 0.863 35 V N 0.878 120.831 119.914 0.064 0.000 2.673 35 V HA 0.186 4.306 4.120 -0.000 0.000 0.303 35 V C 0.824 176.946 176.094 0.047 0.000 1.046 35 V CA 0.298 62.681 62.300 0.139 0.000 1.126 35 V CB 1.316 33.230 31.823 0.152 0.000 0.934 35 V HN 0.580 nan 8.190 nan 0.000 0.487 36 E N 5.363 125.590 120.200 0.045 0.000 2.109 36 E HA 0.402 4.752 4.350 -0.000 0.000 0.278 36 E C 0.201 176.813 176.600 0.020 0.000 0.954 36 E CA -0.616 55.795 56.400 0.018 0.000 0.779 36 E CB 1.238 30.944 29.700 0.009 0.000 1.093 36 E HN 0.685 nan 8.360 nan 0.000 0.401 37 R N 2.979 123.484 120.500 0.009 0.000 2.055 37 R HA 0.350 4.690 4.340 -0.000 0.000 0.190 37 R C -0.030 176.271 176.300 0.001 0.000 1.443 37 R CA 0.515 56.618 56.100 0.006 0.000 1.188 37 R CB 0.563 30.863 30.300 0.000 0.000 1.068 37 R HN 0.593 nan 8.270 nan 0.000 0.475 38 E N -1.821 118.378 120.200 -0.002 0.000 1.905 38 E HA 0.037 4.387 4.350 -0.000 0.000 0.237 38 E C -1.739 174.858 176.600 -0.006 0.000 1.712 38 E CA -0.259 56.139 56.400 -0.003 0.000 1.018 38 E CB 0.206 29.905 29.700 -0.003 0.000 1.475 38 E HN 0.112 nan 8.360 nan 0.000 0.545 39 D N 0.813 121.210 120.400 -0.005 0.000 2.945 39 D HA 0.246 4.886 4.640 -0.000 0.000 0.340 39 D C -1.260 175.036 176.300 -0.006 0.000 1.240 39 D CA 0.035 54.031 54.000 -0.006 0.000 0.749 39 D CB 0.284 41.081 40.800 -0.006 0.000 1.217 39 D HN 0.213 nan 8.370 nan 0.000 0.514 40 T N 1.265 115.815 114.554 -0.006 0.000 2.817 40 T HA 0.228 4.578 4.350 -0.000 0.000 0.293 40 T C -1.607 173.090 174.700 -0.006 0.000 0.964 40 T CA -1.272 60.825 62.100 -0.005 0.000 1.085 40 T CB 1.732 70.597 68.868 -0.005 0.000 0.921 40 T HN -0.011 nan 8.240 nan 0.000 0.502 41 P HA -0.126 nan 4.420 nan 0.000 0.224 41 P C 1.162 178.458 177.300 -0.006 0.000 1.142 41 P CA 0.623 63.720 63.100 -0.005 0.000 0.778 41 P CB 0.043 31.741 31.700 -0.003 0.000 0.764 42 A N 0.819 123.636 122.820 -0.006 0.000 1.824 42 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 42 A C 1.753 179.331 177.584 -0.010 0.000 1.209 42 A CA 1.993 54.026 52.037 -0.006 0.000 0.614 42 A CB -1.661 17.336 19.000 -0.005 0.000 0.852 42 A HN 0.243 nan 8.150 nan 0.000 0.447 43 I N -1.612 118.951 120.570 -0.011 0.000 3.241 43 I HA 0.081 4.251 4.170 -0.000 0.000 0.280 43 I C 1.738 177.843 176.117 -0.019 0.000 1.320 43 I CA 1.590 62.881 61.300 -0.015 0.000 1.413 43 I CB -0.653 37.340 38.000 -0.013 0.000 1.060 43 I HN 0.376 nan 8.210 nan 0.000 0.500 44 R N 0.831 121.321 120.500 -0.016 0.000 2.307 44 R HA 0.277 4.617 4.340 -0.000 0.000 0.200 44 R C 2.051 178.340 176.300 -0.018 0.000 0.893 44 R CA 0.691 56.780 56.100 -0.018 0.000 1.042 44 R CB -0.202 30.090 30.300 -0.013 0.000 1.059 44 R HN 0.376 nan 8.270 nan 0.000 0.530 45 G N 0.325 109.117 108.800 -0.014 0.000 2.623 45 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.214 45 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.214 45 G C 1.253 176.142 174.900 -0.018 0.000 1.138 45 G CA 0.016 45.109 45.100 -0.012 0.000 0.794 45 G HN 0.195 nan 8.290 nan 0.000 0.535 46 M N 0.292 119.877 119.600 -0.025 0.000 2.447 46 M HA 0.171 4.651 4.480 -0.000 0.000 0.264 46 M C 2.126 178.389 176.300 -0.063 0.000 1.095 46 M CA 0.421 55.698 55.300 -0.038 0.000 1.125 46 M CB -0.059 32.519 32.600 -0.036 0.000 1.389 46 M HN 0.072 nan 8.290 nan 0.000 0.459 47 I N 1.787 122.324 120.570 -0.055 0.000 2.133 47 I HA -0.295 3.875 4.170 -0.000 0.000 0.238 47 I C 2.355 178.428 176.117 -0.074 0.000 1.074 47 I CA 1.594 62.852 61.300 -0.070 0.000 1.342 47 I CB -1.539 36.431 38.000 -0.050 0.000 1.053 47 I HN 0.468 nan 8.210 nan 0.000 0.404 48 N N 2.483 121.158 118.700 -0.042 0.000 2.334 48 N HA -0.187 4.553 4.740 -0.000 0.000 0.187 48 N C 1.585 177.081 175.510 -0.024 0.000 1.016 48 N CA 1.705 54.742 53.050 -0.023 0.000 0.879 48 N CB -0.416 38.069 38.487 -0.004 0.000 0.965 48 N HN 0.341 nan 8.380 nan 0.000 0.438 49 A N 0.716 123.504 122.820 -0.053 0.000 1.898 49 A HA 0.016 4.336 4.320 -0.000 0.000 0.216 49 A C 1.774 179.245 177.584 -0.188 0.000 1.181 49 A CA 1.759 53.754 52.037 -0.070 0.000 0.620 49 A CB -0.350 18.606 19.000 -0.073 0.000 0.819 49 A HN 0.460 nan 8.150 nan 0.000 0.442 50 V N -1.876 117.868 119.914 -0.282 0.000 2.804 50 V HA 0.254 4.374 4.120 -0.000 0.000 0.360 50 V C 1.122 176.898 176.094 -0.530 0.000 1.282 50 V CA 0.354 62.320 62.300 -0.556 0.000 1.274 50 V CB -0.823 30.679 31.823 -0.534 0.000 1.415 50 V HN 0.495 nan 8.190 nan 0.000 0.610 51 S N 1.753 117.292 115.700 -0.269 0.000 2.356 51 S HA -0.250 4.220 4.470 -0.000 0.000 0.223 51 S C 1.689 176.196 174.600 -0.155 0.000 1.032 51 S CA 1.734 59.848 58.200 -0.143 0.000 1.005 51 S CB -1.153 62.044 63.200 -0.004 0.000 0.867 51 S HN 1.028 nan 8.310 nan 0.000 0.449 52 F N 1.942 121.880 119.950 -0.020 0.000 2.481 52 F HA 0.228 4.755 4.527 -0.000 0.000 0.297 52 F C 1.115 176.913 175.800 -0.004 0.000 1.095 52 F CA 0.030 58.028 58.000 -0.003 0.000 1.465 52 F CB -1.072 37.937 39.000 0.015 0.000 1.098 52 F HN 0.144 nan 8.300 nan 0.000 0.585 53 M N 2.272 121.556 119.600 -0.527 0.000 2.952 53 M HA 0.580 5.060 4.480 -0.000 0.000 0.259 53 M C -1.347 174.815 176.300 -0.230 0.000 1.306 53 M CA -0.608 54.509 55.300 -0.305 0.000 0.626 53 M CB 1.418 33.798 32.600 -0.367 0.000 1.423 53 M HN -0.082 nan 8.290 nan 0.000 0.459 54 V N -2.003 117.824 119.914 -0.145 0.000 2.839 54 V HA 0.536 4.656 4.120 -0.000 0.000 0.284 54 V C -1.388 174.670 176.094 -0.061 0.000 1.397 54 V CA -0.802 61.436 62.300 -0.105 0.000 0.938 54 V CB 1.830 33.576 31.823 -0.128 0.000 1.112 54 V HN 0.443 nan 8.190 nan 0.000 0.443 55 K N 2.921 123.295 120.400 -0.043 0.000 2.307 55 K HA 0.735 5.055 4.320 -0.000 0.000 0.263 55 K C -0.912 175.671 176.600 -0.029 0.000 0.973 55 K CA -0.480 55.789 56.287 -0.029 0.000 0.846 55 K CB 1.949 34.437 32.500 -0.020 0.000 1.100 55 K HN 0.790 nan 8.250 nan 0.000 0.438 56 V N 3.185 123.084 119.914 -0.025 0.000 2.481 56 V HA 0.272 4.392 4.120 -0.000 0.000 0.286 56 V C 0.237 176.320 176.094 -0.019 0.000 1.042 56 V CA -0.726 61.560 62.300 -0.024 0.000 0.928 56 V CB 1.385 33.195 31.823 -0.023 0.000 0.986 56 V HN 0.696 nan 8.190 nan 0.000 0.462 57 E N 2.728 122.917 120.200 -0.019 0.000 2.102 57 E HA 0.386 4.736 4.350 -0.000 0.000 0.263 57 E C -0.378 176.214 176.600 -0.014 0.000 0.894 57 E CA -0.478 55.912 56.400 -0.017 0.000 0.746 57 E CB 1.068 30.756 29.700 -0.020 0.000 1.129 57 E HN 0.741 nan 8.360 nan 0.000 0.416 58 E N 0.000 120.193 120.200 -0.012 0.000 2.725 58 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 58 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 58 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 58 E HN 0.000 nan 8.360 nan 0.000 0.440