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 2z4n_1_Y 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 -0.004 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 K N 1.077 121.475 120.400 -0.004 0.000 1.992 2 K HA -0.056 4.264 4.320 -0.000 0.000 0.225 2 K C 1.404 178.001 176.600 -0.005 0.000 1.020 2 K CA 2.532 58.817 56.287 -0.004 0.000 1.042 2 K CB -1.219 31.279 32.500 -0.003 0.000 0.772 2 K HN 0.773 nan 8.250 nan 0.000 0.444 3 T N -2.802 111.749 114.554 -0.006 0.000 3.154 3 T HA 0.259 4.609 4.350 -0.000 0.000 0.258 3 T C 0.070 174.764 174.700 -0.010 0.000 0.899 3 T CA -0.154 61.942 62.100 -0.007 0.000 0.908 3 T CB 0.266 69.131 68.868 -0.006 0.000 1.260 3 T HN 0.310 nan 8.240 nan 0.000 0.521 4 I N 1.418 121.983 120.570 -0.009 0.000 8.811 4 I HA -0.129 4.041 4.170 -0.000 0.000 0.126 4 I C -0.936 175.173 176.117 -0.014 0.000 1.861 4 I CA 0.245 61.538 61.300 -0.012 0.000 2.041 4 I CB -1.031 36.960 38.000 -0.014 0.000 3.897 4 I HN 0.461 nan 8.210 nan 0.000 0.170 5 K N 6.260 126.652 120.400 -0.013 0.000 2.358 5 K HA 0.773 5.093 4.320 -0.000 0.000 0.260 5 K C -0.107 176.481 176.600 -0.019 0.000 0.956 5 K CA -0.706 55.573 56.287 -0.013 0.000 0.834 5 K CB 2.004 34.502 32.500 -0.004 0.000 1.102 5 K HN 0.358 nan 8.250 nan 0.000 0.431 6 I N 0.702 121.254 120.570 -0.030 0.000 3.062 6 I HA 0.530 4.700 4.170 -0.000 0.000 0.316 6 I C 0.217 176.313 176.117 -0.035 0.000 1.041 6 I CA -0.728 60.547 61.300 -0.041 0.000 1.069 6 I CB 1.432 39.395 38.000 -0.062 0.000 1.300 6 I HN 0.519 nan 8.210 nan 0.000 0.518 7 T N 0.743 115.272 114.554 -0.042 0.000 2.868 7 T HA 0.216 4.566 4.350 -0.000 0.000 0.306 7 T C 0.413 175.084 174.700 -0.049 0.000 1.224 7 T CA -0.364 61.720 62.100 -0.027 0.000 1.012 7 T CB 2.445 71.304 68.868 -0.014 0.000 1.221 7 T HN 0.593 nan 8.240 nan 0.000 0.499 8 Q N 0.603 120.385 119.800 -0.030 0.000 2.245 8 Q HA -0.001 4.339 4.340 -0.000 0.000 0.201 8 Q C 1.071 177.030 176.000 -0.069 0.000 0.955 8 Q CA 2.149 57.921 55.803 -0.052 0.000 0.870 8 Q CB -0.347 28.384 28.738 -0.013 0.000 0.945 8 Q HN 0.967 nan 8.270 nan 0.000 0.461 9 T N -0.878 113.649 114.554 -0.045 0.000 13.704 9 T HA -0.343 4.007 4.350 -0.000 0.000 0.419 9 T C 0.077 174.757 174.700 -0.034 0.000 1.441 9 T CA 1.883 63.958 62.100 -0.042 0.000 2.347 9 T CB -0.833 67.994 68.868 -0.067 0.000 2.784 9 T HN 0.431 nan 8.240 nan 0.000 0.477 10 R N 1.471 121.938 120.500 -0.054 0.000 2.598 10 R HA 0.627 4.967 4.340 -0.000 0.000 0.279 10 R C 0.202 176.482 176.300 -0.033 0.000 0.984 10 R CA -0.183 55.901 56.100 -0.027 0.000 0.999 10 R CB 1.614 31.914 30.300 -0.001 0.000 1.114 10 R HN 0.528 nan 8.270 nan 0.000 0.493 11 S N 0.692 116.390 115.700 -0.004 0.000 2.559 11 S HA 0.034 4.504 4.470 -0.000 0.000 0.282 11 S C 0.213 174.814 174.600 0.002 0.000 1.336 11 S CA -0.144 58.057 58.200 0.002 0.000 1.037 11 S CB 0.518 63.728 63.200 0.016 0.000 0.853 11 S HN 0.683 nan 8.310 nan 0.000 0.523 12 A N 5.578 128.400 122.820 0.003 0.000 3.257 12 A HA 0.454 4.774 4.320 -0.000 0.000 0.308 12 A C 0.838 178.442 177.584 0.033 0.000 1.175 12 A CA -0.614 51.431 52.037 0.013 0.000 1.018 12 A CB -0.428 18.569 19.000 -0.005 0.000 1.088 12 A HN 0.851 nan 8.150 nan 0.000 0.567 13 I N -0.141 120.454 120.570 0.042 0.000 2.956 13 I HA 0.043 4.213 4.170 -0.000 0.000 0.233 13 I C 2.169 178.314 176.117 0.048 0.000 1.054 13 I CA 0.879 62.203 61.300 0.039 0.000 1.456 13 I CB -0.243 37.777 38.000 0.033 0.000 1.297 13 I HN 0.499 nan 8.210 nan 0.000 0.448 14 G N 1.994 110.827 108.800 0.056 0.000 3.414 14 G HA2 0.129 4.089 3.960 -0.000 0.000 0.258 14 G HA3 0.129 4.089 3.960 -0.000 0.000 0.258 14 G C 0.062 175.009 174.900 0.077 0.000 1.348 14 G CA -0.144 44.989 45.100 0.055 0.000 1.319 14 G HN 0.124 nan 8.290 nan 0.000 0.555 15 R N 0.076 120.634 120.500 0.096 0.000 2.474 15 R HA 0.429 4.769 4.340 -0.000 0.000 0.295 15 R C 0.364 176.706 176.300 0.069 0.000 0.980 15 R CA -0.860 55.325 56.100 0.142 0.000 0.934 15 R CB 1.123 31.561 30.300 0.229 0.000 1.101 15 R HN -0.022 nan 8.270 nan 0.000 0.469 16 L N 3.900 125.108 121.223 -0.024 0.000 2.536 16 L HA -0.020 4.320 4.340 -0.000 0.000 0.294 16 L C -1.302 175.554 176.870 -0.024 0.000 1.257 16 L CA -0.818 53.963 54.840 -0.099 0.000 0.850 16 L CB -0.192 41.691 42.059 -0.293 0.000 1.105 16 L HN 0.475 nan 8.230 nan 0.000 0.517 17 P HA -0.125 nan 4.420 nan 0.000 0.215 17 P C 1.368 178.691 177.300 0.038 0.000 1.153 17 P CA 1.151 64.260 63.100 0.015 0.000 0.853 17 P CB 0.199 31.901 31.700 0.003 0.000 0.788 18 K N -1.337 119.075 120.400 0.020 0.000 2.281 18 K HA -0.173 4.147 4.320 -0.000 0.000 0.203 18 K C 1.822 178.538 176.600 0.193 0.000 1.046 18 K CA 1.386 57.715 56.287 0.068 0.000 0.938 18 K CB -0.546 31.977 32.500 0.039 0.000 0.737 18 K HN 0.330 nan 8.250 nan 0.000 0.458 19 H N 0.593 119.684 119.070 0.036 0.000 2.320 19 H HA 0.079 4.635 4.556 -0.000 0.000 0.309 19 H C 1.812 177.147 175.328 0.011 0.000 1.057 19 H CA 1.057 57.129 56.048 0.039 0.000 1.374 19 H CB 0.010 29.819 29.762 0.079 0.000 1.421 19 H HN 0.070 nan 8.280 nan 0.000 0.532 20 K N 0.589 121.083 120.400 0.157 0.000 2.173 20 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 20 K C 2.250 178.876 176.600 0.044 0.000 1.046 20 K CA 1.200 57.529 56.287 0.071 0.000 0.929 20 K CB -0.095 32.438 32.500 0.055 0.000 0.720 20 K HN 0.195 nan 8.250 nan 0.000 0.453 21 A N 1.566 124.419 122.820 0.056 0.000 1.845 21 A HA -0.214 4.106 4.320 -0.000 0.000 0.215 21 A C 2.471 180.067 177.584 0.021 0.000 1.195 21 A CA 2.411 54.469 52.037 0.035 0.000 0.616 21 A CB -1.411 17.614 19.000 0.042 0.000 0.832 21 A HN 0.508 nan 8.150 nan 0.000 0.443 22 T N -1.811 112.760 114.554 0.029 0.000 2.720 22 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 22 T C 1.820 176.501 174.700 -0.031 0.000 1.037 22 T CA 1.499 63.597 62.100 -0.003 0.000 1.144 22 T CB -0.557 68.302 68.868 -0.015 0.000 0.864 22 T HN 0.145 nan 8.240 nan 0.000 0.444 23 L N 0.587 121.790 121.223 -0.032 0.000 2.081 23 L HA -0.028 4.312 4.340 -0.000 0.000 0.212 23 L C 2.492 179.333 176.870 -0.049 0.000 1.080 23 L CA 1.838 56.646 54.840 -0.054 0.000 0.754 23 L CB -1.286 40.751 42.059 -0.038 0.000 0.893 23 L HN 0.439 nan 8.230 nan 0.000 0.433 24 L N 0.233 121.440 121.223 -0.027 0.000 2.005 24 L HA -0.040 4.300 4.340 -0.000 0.000 0.207 24 L C 2.428 179.277 176.870 -0.036 0.000 1.072 24 L CA 2.157 56.982 54.840 -0.025 0.000 0.744 24 L CB -1.265 40.788 42.059 -0.009 0.000 0.895 24 L HN 0.219 nan 8.230 nan 0.000 0.433 25 G N -0.227 108.555 108.800 -0.030 0.000 2.549 25 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.222 25 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.222 25 G C 1.403 176.273 174.900 -0.050 0.000 1.100 25 G CA 1.334 46.414 45.100 -0.032 0.000 0.739 25 G HN 0.493 nan 8.290 nan 0.000 0.577 26 L N -0.553 120.628 121.223 -0.068 0.000 2.554 26 L HA 0.278 4.618 4.340 -0.000 0.000 0.225 26 L C 2.244 179.031 176.870 -0.138 0.000 1.104 26 L CA 0.439 55.221 54.840 -0.096 0.000 0.866 26 L CB -0.198 41.798 42.059 -0.105 0.000 1.047 26 L HN 0.329 nan 8.230 nan 0.000 0.468 27 G N 1.196 109.924 108.800 -0.120 0.000 2.189 27 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.267 27 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.267 27 G C 0.415 175.160 174.900 -0.259 0.000 0.975 27 G CA 0.007 45.020 45.100 -0.146 0.000 0.644 27 G HN 0.287 nan 8.290 nan 0.000 0.537 28 L N 0.878 121.944 121.223 -0.262 0.000 2.742 28 L HA 0.152 4.492 4.340 -0.000 0.000 0.275 28 L C 2.004 178.837 176.870 -0.062 0.000 1.141 28 L CA -0.049 54.630 54.840 -0.268 0.000 0.987 28 L CB -0.052 41.914 42.059 -0.155 0.000 1.319 28 L HN 0.260 nan 8.230 nan 0.000 0.478 29 R N 2.300 122.883 120.500 0.139 0.000 2.040 29 R HA 0.109 4.449 4.340 -0.000 0.000 0.219 29 R C 0.848 177.227 176.300 0.131 0.000 1.216 29 R CA 0.213 56.427 56.100 0.189 0.000 0.952 29 R CB 0.014 30.480 30.300 0.277 0.000 0.833 29 R HN 0.442 nan 8.270 nan 0.000 0.456 30 R N 0.980 121.571 120.500 0.151 0.000 2.747 30 R HA 0.059 4.399 4.340 -0.000 0.000 0.278 30 R C 1.688 178.027 176.300 0.064 0.000 1.153 30 R CA 0.135 56.275 56.100 0.065 0.000 1.206 30 R CB 0.091 30.398 30.300 0.011 0.000 1.161 30 R HN 0.367 nan 8.270 nan 0.000 0.589 31 I N -3.048 117.540 120.570 0.030 0.000 3.291 31 I HA 0.231 4.401 4.170 -0.000 0.000 0.279 31 I C 0.866 176.995 176.117 0.020 0.000 1.294 31 I CA 1.150 62.459 61.300 0.016 0.000 1.428 31 I CB 0.145 38.149 38.000 0.006 0.000 1.070 31 I HN 0.567 nan 8.210 nan 0.000 0.478 32 G N -0.290 108.529 108.800 0.033 0.000 4.238 32 G HA2 0.055 4.015 3.960 -0.000 0.000 0.292 32 G HA3 0.055 4.015 3.960 -0.000 0.000 0.292 32 G C 0.892 175.828 174.900 0.060 0.000 1.036 32 G CA -0.232 44.886 45.100 0.030 0.000 0.812 32 G HN 0.271 nan 8.290 nan 0.000 0.489 33 H N 2.062 121.119 119.070 -0.021 0.000 2.251 33 H HA -0.084 4.472 4.556 -0.000 0.000 0.294 33 H C 0.788 176.104 175.328 -0.019 0.000 1.078 33 H CA 2.357 58.394 56.048 -0.019 0.000 1.246 33 H CB -0.257 29.492 29.762 -0.021 0.000 1.358 33 H HN 0.236 nan 8.280 nan 0.000 0.488 34 T N -0.286 114.394 114.554 0.210 0.000 0.547 34 T HA -0.118 4.232 4.350 -0.000 0.000 0.773 34 T C -0.578 174.197 174.700 0.127 0.000 0.992 34 T CA 0.636 62.798 62.100 0.103 0.000 4.073 34 T CB -1.088 67.823 68.868 0.072 0.000 2.301 34 T HN 0.406 nan 8.240 nan 0.000 0.397 35 V N 2.473 122.390 119.914 0.004 0.000 3.049 35 V HA 0.698 4.818 4.120 -0.000 0.000 0.309 35 V C -0.815 175.268 176.094 -0.019 0.000 1.148 35 V CA -0.763 61.527 62.300 -0.016 0.000 0.990 35 V CB 2.218 33.961 31.823 -0.133 0.000 1.039 35 V HN 0.911 nan 8.190 nan 0.000 0.430 36 E N 4.278 124.474 120.200 -0.007 0.000 2.081 36 E HA 0.517 4.867 4.350 -0.000 0.000 0.276 36 E C -0.350 176.240 176.600 -0.017 0.000 0.950 36 E CA -0.409 55.985 56.400 -0.009 0.000 0.776 36 E CB 1.425 31.126 29.700 0.001 0.000 1.094 36 E HN 0.622 nan 8.360 nan 0.000 0.402 37 R N 2.777 123.263 120.500 -0.023 0.000 2.893 37 R HA 0.350 4.690 4.340 -0.000 0.000 0.159 37 R C -0.227 176.063 176.300 -0.017 0.000 1.366 37 R CA -0.025 56.060 56.100 -0.024 0.000 0.929 37 R CB 0.430 30.710 30.300 -0.033 0.000 1.796 37 R HN 0.442 nan 8.270 nan 0.000 0.464 38 E N -1.114 119.075 120.200 -0.017 0.000 2.808 38 E HA 0.262 4.612 4.350 -0.000 0.000 0.213 38 E C -0.689 175.903 176.600 -0.013 0.000 0.784 38 E CA -0.446 55.946 56.400 -0.013 0.000 1.154 38 E CB 0.605 30.298 29.700 -0.012 0.000 1.693 38 E HN 0.418 nan 8.360 nan 0.000 0.422 39 D N -0.742 119.652 120.400 -0.011 0.000 2.562 39 D HA 0.104 4.744 4.640 -0.000 0.000 0.246 39 D C -0.728 175.567 176.300 -0.009 0.000 1.347 39 D CA 0.098 54.092 54.000 -0.010 0.000 0.800 39 D CB 0.501 41.297 40.800 -0.008 0.000 1.111 39 D HN 0.215 nan 8.370 nan 0.000 0.508 40 T N 2.000 116.549 114.554 -0.009 0.000 2.933 40 T HA 0.027 4.377 4.350 -0.000 0.000 0.306 40 T C -1.603 173.092 174.700 -0.008 0.000 1.045 40 T CA -0.606 61.490 62.100 -0.008 0.000 1.143 40 T CB 1.417 70.280 68.868 -0.008 0.000 1.003 40 T HN 0.020 nan 8.240 nan 0.000 0.540 41 P HA -0.167 nan 4.420 nan 0.000 0.219 41 P C 1.194 178.491 177.300 -0.006 0.000 1.144 41 P CA 0.990 64.088 63.100 -0.005 0.000 0.806 41 P CB 0.084 31.782 31.700 -0.003 0.000 0.771 42 A N -0.172 122.644 122.820 -0.006 0.000 1.840 42 A HA -0.160 4.160 4.320 -0.000 0.000 0.214 42 A C 2.100 179.677 177.584 -0.012 0.000 1.198 42 A CA 1.550 53.583 52.037 -0.007 0.000 0.608 42 A CB -1.612 17.384 19.000 -0.007 0.000 0.839 42 A HN 0.243 nan 8.150 nan 0.000 0.443 43 I N -0.922 119.639 120.570 -0.015 0.000 2.423 43 I HA -0.153 4.017 4.170 -0.000 0.000 0.254 43 I C 1.889 177.993 176.117 -0.022 0.000 1.151 43 I CA 1.895 63.183 61.300 -0.021 0.000 1.421 43 I CB -0.152 37.834 38.000 -0.022 0.000 1.079 43 I HN 0.186 nan 8.210 nan 0.000 0.431 44 R N 0.661 121.152 120.500 -0.016 0.000 2.313 44 R HA 0.226 4.566 4.340 -0.000 0.000 0.199 44 R C 1.801 178.094 176.300 -0.012 0.000 0.958 44 R CA 0.875 56.966 56.100 -0.015 0.000 1.047 44 R CB -0.623 29.671 30.300 -0.010 0.000 0.955 44 R HN 0.486 nan 8.270 nan 0.000 0.481 45 G N -0.864 107.929 108.800 -0.012 0.000 2.724 45 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.205 45 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.205 45 G C 1.181 176.073 174.900 -0.013 0.000 1.112 45 G CA -0.008 45.088 45.100 -0.008 0.000 0.793 45 G HN 0.253 nan 8.290 nan 0.000 0.526 46 M N 0.649 120.236 119.600 -0.022 0.000 2.200 46 M HA 0.095 4.575 4.480 -0.000 0.000 0.265 46 M C 2.277 178.543 176.300 -0.056 0.000 1.066 46 M CA 0.804 56.083 55.300 -0.035 0.000 1.127 46 M CB -0.324 32.254 32.600 -0.038 0.000 1.379 46 M HN 0.037 nan 8.290 nan 0.000 0.420 47 I N 1.170 121.710 120.570 -0.050 0.000 2.058 47 I HA -0.340 3.830 4.170 -0.000 0.000 0.235 47 I C 2.189 178.275 176.117 -0.051 0.000 1.053 47 I CA 1.736 63.000 61.300 -0.059 0.000 1.313 47 I CB -1.821 36.154 38.000 -0.043 0.000 1.039 47 I HN 0.537 nan 8.210 nan 0.000 0.396 48 N N 0.614 119.300 118.700 -0.024 0.000 2.122 48 N HA -0.301 4.439 4.740 -0.000 0.000 0.199 48 N C 1.797 177.312 175.510 0.008 0.000 1.007 48 N CA 1.949 54.998 53.050 -0.002 0.000 0.892 48 N CB 0.099 38.590 38.487 0.006 0.000 1.050 48 N HN 0.419 nan 8.380 nan 0.000 0.468 49 A N 0.899 123.708 122.820 -0.019 0.000 1.829 49 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 49 A C 1.961 179.499 177.584 -0.077 0.000 1.207 49 A CA 2.190 54.203 52.037 -0.040 0.000 0.622 49 A CB -1.212 17.735 19.000 -0.088 0.000 0.846 49 A HN 0.352 nan 8.150 nan 0.000 0.447 50 V N -0.131 119.650 119.914 -0.221 0.000 3.451 50 V HA 0.061 4.181 4.120 -0.000 0.000 0.332 50 V C 1.651 177.542 176.094 -0.337 0.000 1.198 50 V CA 0.927 62.981 62.300 -0.410 0.000 1.317 50 V CB -1.825 29.757 31.823 -0.401 0.000 1.117 50 V HN 0.663 nan 8.190 nan 0.000 0.421 51 S N 2.139 117.794 115.700 -0.076 0.000 2.365 51 S HA -0.288 4.182 4.470 -0.000 0.000 0.225 51 S C 1.566 176.161 174.600 -0.009 0.000 1.039 51 S CA 1.721 59.916 58.200 -0.009 0.000 1.033 51 S CB -1.224 62.024 63.200 0.079 0.000 0.887 51 S HN 0.964 nan 8.310 nan 0.000 0.447 52 F N 0.139 120.067 119.950 -0.036 0.000 2.724 52 F HA 0.443 4.970 4.527 -0.000 0.000 0.297 52 F C 1.435 177.224 175.800 -0.018 0.000 1.200 52 F CA -0.158 57.831 58.000 -0.018 0.000 1.468 52 F CB -0.752 38.245 39.000 -0.005 0.000 1.116 52 F HN 0.145 nan 8.300 nan 0.000 0.599 53 M N 1.224 120.482 119.600 -0.569 0.000 2.625 53 M HA 0.292 4.772 4.480 -0.000 0.000 0.396 53 M C -1.154 174.990 176.300 -0.261 0.000 1.174 53 M CA -0.241 54.772 55.300 -0.478 0.000 0.898 53 M CB 1.480 33.645 32.600 -0.725 0.000 1.450 53 M HN -0.002 nan 8.290 nan 0.000 0.522 54 V N -2.741 117.069 119.914 -0.173 0.000 2.969 54 V HA 0.551 4.671 4.120 -0.000 0.000 0.304 54 V C -1.084 174.973 176.094 -0.062 0.000 1.192 54 V CA -0.910 61.324 62.300 -0.110 0.000 0.962 54 V CB 2.173 33.928 31.823 -0.114 0.000 1.045 54 V HN 0.178 nan 8.190 nan 0.000 0.428 55 K N 2.881 123.254 120.400 -0.045 0.000 2.484 55 K HA 0.642 4.962 4.320 -0.000 0.000 0.226 55 K C -0.591 175.996 176.600 -0.023 0.000 1.031 55 K CA -0.461 55.810 56.287 -0.025 0.000 1.026 55 K CB 1.544 34.034 32.500 -0.017 0.000 1.412 55 K HN 0.758 nan 8.250 nan 0.000 0.492 56 V N 1.884 121.785 119.914 -0.023 0.000 3.096 56 V HA 0.151 4.271 4.120 -0.000 0.000 0.306 56 V C 0.398 176.484 176.094 -0.013 0.000 1.088 56 V CA -0.058 62.230 62.300 -0.020 0.000 1.129 56 V CB 0.902 32.714 31.823 -0.020 0.000 1.014 56 V HN 0.591 nan 8.190 nan 0.000 0.486 57 E N 1.405 121.598 120.200 -0.012 0.000 2.321 57 E HA 0.580 4.930 4.350 -0.000 0.000 0.278 57 E C -1.009 175.586 176.600 -0.007 0.000 0.902 57 E CA -0.622 55.773 56.400 -0.008 0.000 0.758 57 E CB 2.606 32.302 29.700 -0.006 0.000 1.213 57 E HN 0.797 nan 8.360 nan 0.000 0.426 58 E N 0.000 120.197 120.200 -0.005 0.000 2.725 58 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 58 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 58 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 58 E HN 0.000 nan 8.360 nan 0.000 0.440