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 2i2v_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 0.000 177.578 177.584 -0.009 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 K N 0.105 120.499 120.400 -0.010 0.000 2.559 2 K HA 0.140 4.460 4.320 -0.000 0.000 0.279 2 K C 0.981 177.573 176.600 -0.015 0.000 0.967 2 K CA 0.937 57.217 56.287 -0.012 0.000 1.000 2 K CB -0.025 32.468 32.500 -0.012 0.000 0.890 2 K HN 0.905 nan 8.250 nan 0.000 0.501 3 T N 0.030 114.574 114.554 -0.017 0.000 2.904 3 T HA -0.033 4.317 4.350 -0.000 0.000 0.267 3 T C 0.751 175.436 174.700 -0.026 0.000 1.059 3 T CA 0.085 62.172 62.100 -0.021 0.000 1.137 3 T CB -0.442 68.413 68.868 -0.022 0.000 0.879 3 T HN 0.629 nan 8.240 nan 0.000 0.467 4 I N 1.120 121.675 120.570 -0.025 0.000 8.587 4 I HA -0.150 4.020 4.170 -0.000 0.000 0.126 4 I C -0.456 175.638 176.117 -0.039 0.000 1.857 4 I CA 0.325 61.608 61.300 -0.030 0.000 2.041 4 I CB -0.941 37.042 38.000 -0.029 0.000 3.855 4 I HN 0.492 nan 8.210 nan 0.000 0.170 5 K N 6.502 126.878 120.400 -0.040 0.000 2.265 5 K HA 0.710 5.030 4.320 -0.000 0.000 0.267 5 K C -0.248 176.318 176.600 -0.057 0.000 0.994 5 K CA -0.881 55.375 56.287 -0.051 0.000 0.860 5 K CB 2.189 34.663 32.500 -0.043 0.000 1.099 5 K HN 0.303 nan 8.250 nan 0.000 0.448 6 I N 1.640 122.165 120.570 -0.075 0.000 2.648 6 I HA 0.426 4.596 4.170 -0.000 0.000 0.304 6 I C 0.312 176.378 176.117 -0.086 0.000 1.009 6 I CA -0.631 60.623 61.300 -0.077 0.000 1.114 6 I CB 1.733 39.682 38.000 -0.084 0.000 1.293 6 I HN 0.518 nan 8.210 nan 0.000 0.449 7 T N 2.524 117.035 114.554 -0.071 0.000 2.896 7 T HA 0.257 4.607 4.350 -0.000 0.000 0.297 7 T C 0.604 175.269 174.700 -0.058 0.000 1.108 7 T CA -0.396 61.671 62.100 -0.055 0.000 1.004 7 T CB 2.628 71.475 68.868 -0.036 0.000 1.159 7 T HN 0.587 nan 8.240 nan 0.000 0.499 8 Q N 0.317 120.096 119.800 -0.035 0.000 2.123 8 Q HA -0.054 4.286 4.340 -0.000 0.000 0.199 8 Q C 0.989 176.952 176.000 -0.061 0.000 0.966 8 Q CA 2.032 57.805 55.803 -0.050 0.000 0.845 8 Q CB -0.141 28.590 28.738 -0.012 0.000 0.907 8 Q HN 1.023 nan 8.270 nan 0.000 0.439 9 T N -1.142 113.392 114.554 -0.034 0.000 13.132 9 T HA -0.333 4.017 4.350 -0.000 0.000 0.419 9 T C 0.350 175.042 174.700 -0.013 0.000 1.442 9 T CA 1.946 64.031 62.100 -0.025 0.000 2.366 9 T CB -0.877 67.969 68.868 -0.037 0.000 2.813 9 T HN 0.383 nan 8.240 nan 0.000 0.650 10 R N 0.936 121.423 120.500 -0.022 0.000 2.875 10 R HA 0.720 5.060 4.340 -0.000 0.000 0.251 10 R C 0.188 176.488 176.300 0.000 0.000 1.123 10 R CA -0.274 55.829 56.100 0.005 0.000 1.064 10 R CB 1.451 31.773 30.300 0.038 0.000 1.205 10 R HN 0.394 nan 8.270 nan 0.000 0.503 11 S N -0.342 115.372 115.700 0.022 0.000 2.603 11 S HA 0.400 4.870 4.470 -0.000 0.000 0.268 11 S C -0.235 174.386 174.600 0.034 0.000 1.317 11 S CA -0.393 57.821 58.200 0.023 0.000 1.012 11 S CB 1.016 64.233 63.200 0.029 0.000 0.926 11 S HN 0.644 nan 8.310 nan 0.000 0.539 12 A N 4.385 127.223 122.820 0.031 0.000 3.218 12 A HA 0.502 4.822 4.320 -0.000 0.000 0.321 12 A C 0.564 178.181 177.584 0.056 0.000 1.012 12 A CA -0.562 51.504 52.037 0.048 0.000 0.948 12 A CB -0.455 18.559 19.000 0.024 0.000 1.050 12 A HN 0.820 nan 8.150 nan 0.000 0.492 13 I N -0.542 120.064 120.570 0.060 0.000 2.726 13 I HA 0.075 4.245 4.170 -0.000 0.000 0.243 13 I C 2.343 178.494 176.117 0.058 0.000 1.082 13 I CA 1.166 62.495 61.300 0.049 0.000 1.447 13 I CB -0.067 37.956 38.000 0.039 0.000 1.250 13 I HN 0.500 nan 8.210 nan 0.000 0.453 14 G N 0.775 109.616 108.800 0.068 0.000 2.985 14 G HA2 0.030 3.990 3.960 -0.000 0.000 0.209 14 G HA3 0.030 3.990 3.960 -0.000 0.000 0.209 14 G C 0.605 175.558 174.900 0.088 0.000 1.165 14 G CA -0.247 44.891 45.100 0.063 0.000 0.776 14 G HN 0.066 nan 8.290 nan 0.000 0.541 15 R N 0.276 120.863 120.500 0.145 0.000 2.756 15 R HA 0.188 4.528 4.340 -0.000 0.000 0.264 15 R C 0.751 177.123 176.300 0.119 0.000 1.026 15 R CA -0.354 55.891 56.100 0.242 0.000 1.121 15 R CB 0.203 30.729 30.300 0.377 0.000 0.999 15 R HN -0.021 nan 8.270 nan 0.000 0.449 16 L N 4.160 125.365 121.223 -0.029 0.000 2.492 16 L HA 0.000 4.340 4.340 -0.000 0.000 0.280 16 L C -1.157 175.671 176.870 -0.069 0.000 1.240 16 L CA -0.969 53.765 54.840 -0.176 0.000 0.831 16 L CB -0.235 41.546 42.059 -0.463 0.000 1.100 16 L HN 0.507 nan 8.230 nan 0.000 0.505 17 P HA -0.132 nan 4.420 nan 0.000 0.215 17 P C 0.821 178.134 177.300 0.022 0.000 1.153 17 P CA 1.215 64.315 63.100 -0.000 0.000 0.853 17 P CB 0.175 31.869 31.700 -0.010 0.000 0.788 18 K N -1.372 119.020 120.400 -0.012 0.000 3.165 18 K HA -0.030 4.290 4.320 -0.000 0.000 0.270 18 K C 0.305 177.024 176.600 0.199 0.000 1.111 18 K CA 0.247 56.563 56.287 0.048 0.000 1.216 18 K CB -0.304 32.207 32.500 0.019 0.000 1.229 18 K HN 0.155 nan 8.250 nan 0.000 0.435 19 H N -0.637 118.461 119.070 0.046 0.000 1.955 19 H HA 0.136 4.692 4.556 -0.000 0.000 0.196 19 H C 0.747 176.087 175.328 0.020 0.000 0.891 19 H CA 0.505 56.582 56.048 0.050 0.000 1.001 19 H CB 0.332 30.151 29.762 0.095 0.000 1.195 19 H HN 0.066 nan 8.280 nan 0.000 0.384 20 K N 0.967 121.468 120.400 0.168 0.000 2.519 20 K HA 0.062 4.382 4.320 -0.000 0.000 0.196 20 K C 1.677 178.312 176.600 0.059 0.000 1.041 20 K CA 0.839 57.176 56.287 0.082 0.000 0.954 20 K CB 0.340 32.881 32.500 0.068 0.000 0.774 20 K HN 0.163 nan 8.250 nan 0.000 0.480 21 A N 1.409 124.273 122.820 0.073 0.000 1.871 21 A HA -0.100 4.220 4.320 -0.000 0.000 0.211 21 A C 2.398 180.008 177.584 0.042 0.000 1.207 21 A CA 1.474 53.542 52.037 0.052 0.000 0.620 21 A CB -0.891 18.142 19.000 0.054 0.000 0.860 21 A HN 0.380 nan 8.150 nan 0.000 0.450 22 T N -1.498 113.089 114.554 0.055 0.000 2.746 22 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 22 T C 1.787 176.483 174.700 -0.007 0.000 1.039 22 T CA 1.436 63.551 62.100 0.024 0.000 1.142 22 T CB -0.495 68.387 68.868 0.023 0.000 0.866 22 T HN 0.059 nan 8.240 nan 0.000 0.444 23 L N 0.812 122.026 121.223 -0.015 0.000 2.013 23 L HA -0.010 4.330 4.340 -0.000 0.000 0.212 23 L C 2.655 179.522 176.870 -0.004 0.000 1.073 23 L CA 1.617 56.440 54.840 -0.029 0.000 0.753 23 L CB -1.693 40.351 42.059 -0.024 0.000 0.890 23 L HN 0.371 nan 8.230 nan 0.000 0.432 24 L N 0.486 121.716 121.223 0.011 0.000 2.013 24 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 24 L C 2.398 179.275 176.870 0.011 0.000 1.073 24 L CA 2.286 57.136 54.840 0.016 0.000 0.753 24 L CB -1.379 40.691 42.059 0.019 0.000 0.890 24 L HN 0.252 nan 8.230 nan 0.000 0.432 25 G N -0.483 108.321 108.800 0.006 0.000 2.485 25 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.221 25 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.221 25 G C 1.504 176.400 174.900 -0.006 0.000 1.115 25 G CA 1.313 46.414 45.100 0.002 0.000 0.751 25 G HN 0.495 nan 8.290 nan 0.000 0.567 26 L N -0.168 121.047 121.223 -0.014 0.000 2.513 26 L HA 0.297 4.637 4.340 -0.000 0.000 0.222 26 L C 1.647 178.506 176.870 -0.018 0.000 1.096 26 L CA 0.266 55.090 54.840 -0.027 0.000 0.857 26 L CB -0.186 41.845 42.059 -0.046 0.000 1.026 26 L HN 0.296 nan 8.230 nan 0.000 0.469 27 G N 2.001 110.808 108.800 0.011 0.000 2.422 27 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.290 27 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.290 27 G C -0.411 174.565 174.900 0.126 0.000 1.059 27 G CA -0.210 44.923 45.100 0.054 0.000 1.242 27 G HN 0.203 nan 8.290 nan 0.000 0.520 28 L N 0.377 121.677 121.223 0.129 0.000 2.316 28 L HA 0.550 4.890 4.340 -0.000 0.000 0.280 28 L C 1.337 178.308 176.870 0.168 0.000 1.006 28 L CA -1.150 53.832 54.840 0.236 0.000 0.836 28 L CB 1.423 43.523 42.059 0.069 0.000 1.221 28 L HN 0.277 nan 8.230 nan 0.000 0.418 29 R N 1.465 122.044 120.500 0.132 0.000 2.013 29 R HA 0.187 4.527 4.340 -0.000 0.000 0.201 29 R C 0.372 176.647 176.300 -0.041 0.000 1.312 29 R CA 0.303 56.364 56.100 -0.065 0.000 1.076 29 R CB -0.022 30.129 30.300 -0.250 0.000 0.817 29 R HN 0.373 nan 8.270 nan 0.000 0.494 30 R N 1.225 121.671 120.500 -0.090 0.000 2.861 30 R HA 0.015 4.355 4.340 -0.000 0.000 0.268 30 R C 1.166 177.477 176.300 0.018 0.000 1.027 30 R CA 0.417 56.498 56.100 -0.032 0.000 1.163 30 R CB -0.197 30.076 30.300 -0.045 0.000 1.060 30 R HN 0.518 nan 8.270 nan 0.000 0.483 31 I N -2.021 118.554 120.570 0.009 0.000 3.528 31 I HA 0.207 4.377 4.170 -0.000 0.000 0.298 31 I C 0.673 176.800 176.117 0.017 0.000 1.281 31 I CA 0.968 62.274 61.300 0.011 0.000 1.269 31 I CB -0.092 37.911 38.000 0.006 0.000 1.013 31 I HN 0.584 nan 8.210 nan 0.000 0.512 32 G N -0.354 108.469 108.800 0.038 0.000 5.284 32 G HA2 0.003 3.963 3.960 -0.000 0.000 0.236 32 G HA3 0.003 3.963 3.960 -0.000 0.000 0.236 32 G C 0.647 175.602 174.900 0.091 0.000 0.870 32 G CA -0.205 44.920 45.100 0.042 0.000 0.724 32 G HN 0.309 nan 8.290 nan 0.000 0.336 33 H N 2.154 121.211 119.070 -0.022 0.000 2.265 33 H HA -0.086 4.470 4.556 -0.000 0.000 0.293 33 H C 0.971 176.287 175.328 -0.020 0.000 1.089 33 H CA 2.442 58.478 56.048 -0.020 0.000 1.244 33 H CB -0.345 29.403 29.762 -0.023 0.000 1.355 33 H HN 0.279 nan 8.280 nan 0.000 0.485 34 T N -0.741 113.788 114.554 -0.042 0.000 0.600 34 T HA -0.080 4.270 4.350 -0.000 0.000 0.767 34 T C -0.572 173.946 174.700 -0.304 0.000 0.991 34 T CA 0.582 62.605 62.100 -0.128 0.000 4.044 34 T CB -1.415 67.428 68.868 -0.041 0.000 2.284 34 T HN 0.459 nan 8.240 nan 0.000 0.395 35 V N 2.433 122.181 119.914 -0.276 0.000 3.114 35 V HA 0.761 4.881 4.120 -0.000 0.000 0.308 35 V C -0.124 175.882 176.094 -0.145 0.000 1.168 35 V CA -0.733 61.401 62.300 -0.276 0.000 1.015 35 V CB 2.199 33.807 31.823 -0.360 0.000 1.050 35 V HN 0.936 nan 8.190 nan 0.000 0.433 36 E N 2.868 123.002 120.200 -0.109 0.000 2.280 36 E HA 0.746 5.096 4.350 -0.000 0.000 0.261 36 E C -0.522 176.042 176.600 -0.061 0.000 1.088 36 E CA -0.488 55.871 56.400 -0.069 0.000 0.915 36 E CB 1.633 31.303 29.700 -0.049 0.000 1.141 36 E HN 0.651 nan 8.360 nan 0.000 0.433 37 R N -0.247 120.226 120.500 -0.045 0.000 3.304 37 R HA 0.185 4.525 4.340 -0.000 0.000 0.262 37 R C -0.702 175.582 176.300 -0.027 0.000 0.972 37 R CA -0.332 55.746 56.100 -0.037 0.000 0.829 37 R CB 0.491 30.766 30.300 -0.042 0.000 1.583 37 R HN 0.600 nan 8.270 nan 0.000 0.422 38 E N -0.534 119.652 120.200 -0.023 0.000 3.310 38 E HA 0.264 4.614 4.350 -0.000 0.000 0.428 38 E C -0.499 176.091 176.600 -0.018 0.000 0.365 38 E CA -0.388 56.001 56.400 -0.018 0.000 2.592 38 E CB 0.362 30.053 29.700 -0.014 0.000 2.230 38 E HN 0.423 nan 8.360 nan 0.000 0.451 39 D N -0.613 119.778 120.400 -0.015 0.000 2.738 39 D HA 0.029 4.669 4.640 -0.000 0.000 0.345 39 D C -0.975 175.319 176.300 -0.010 0.000 1.465 39 D CA 0.139 54.131 54.000 -0.014 0.000 0.935 39 D CB 0.417 41.210 40.800 -0.012 0.000 1.543 39 D HN 0.135 nan 8.370 nan 0.000 0.399 40 T N 2.012 116.560 114.554 -0.010 0.000 2.908 40 T HA 0.073 4.423 4.350 -0.000 0.000 0.301 40 T C -1.591 173.105 174.700 -0.007 0.000 1.019 40 T CA -0.563 61.533 62.100 -0.007 0.000 1.152 40 T CB 1.477 70.341 68.868 -0.006 0.000 0.966 40 T HN -0.020 nan 8.240 nan 0.000 0.540 41 P HA -0.207 nan 4.420 nan 0.000 0.219 41 P C 1.314 178.613 177.300 -0.003 0.000 1.145 41 P CA 1.108 64.206 63.100 -0.003 0.000 0.813 41 P CB 0.064 31.764 31.700 -0.001 0.000 0.771 42 A N 0.295 123.113 122.820 -0.003 0.000 1.845 42 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 42 A C 2.046 179.627 177.584 -0.005 0.000 1.195 42 A CA 1.938 53.974 52.037 -0.002 0.000 0.616 42 A CB -1.707 17.292 19.000 -0.002 0.000 0.832 42 A HN 0.358 nan 8.150 nan 0.000 0.443 43 I N -3.171 117.393 120.570 -0.010 0.000 3.334 43 I HA 0.085 4.255 4.170 -0.000 0.000 0.282 43 I C 1.847 177.953 176.117 -0.019 0.000 1.313 43 I CA 1.627 62.918 61.300 -0.016 0.000 1.396 43 I CB -0.052 37.937 38.000 -0.019 0.000 1.054 43 I HN 0.157 nan 8.210 nan 0.000 0.495 44 R N 1.358 121.850 120.500 -0.014 0.000 2.265 44 R HA 0.267 4.607 4.340 -0.000 0.000 0.194 44 R C 1.938 178.232 176.300 -0.010 0.000 0.931 44 R CA 1.070 57.162 56.100 -0.014 0.000 1.032 44 R CB -0.341 29.953 30.300 -0.010 0.000 0.980 44 R HN 0.388 nan 8.270 nan 0.000 0.497 45 G N 0.007 108.804 108.800 -0.006 0.000 2.459 45 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.213 45 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.213 45 G C 1.295 176.194 174.900 -0.001 0.000 1.155 45 G CA 0.342 45.443 45.100 0.001 0.000 0.811 45 G HN 0.214 nan 8.290 nan 0.000 0.534 46 M N 0.716 120.311 119.600 -0.008 0.000 2.065 46 M HA -0.038 4.442 4.480 -0.000 0.000 0.259 46 M C 2.445 178.721 176.300 -0.040 0.000 1.069 46 M CA 1.234 56.524 55.300 -0.017 0.000 1.110 46 M CB -0.511 32.077 32.600 -0.021 0.000 1.328 46 M HN 0.061 nan 8.290 nan 0.000 0.405 47 I N 0.865 121.408 120.570 -0.045 0.000 2.236 47 I HA -0.349 3.821 4.170 -0.000 0.000 0.249 47 I C 2.306 178.388 176.117 -0.058 0.000 1.102 47 I CA 1.642 62.904 61.300 -0.064 0.000 1.365 47 I CB -1.773 36.197 38.000 -0.050 0.000 1.051 47 I HN 0.578 nan 8.210 nan 0.000 0.420 48 N N 1.502 120.187 118.700 -0.025 0.000 2.216 48 N HA -0.116 4.624 4.740 -0.000 0.000 0.183 48 N C 1.883 177.406 175.510 0.020 0.000 1.017 48 N CA 1.372 54.423 53.050 0.002 0.000 0.861 48 N CB 0.206 38.701 38.487 0.015 0.000 0.986 48 N HN 0.290 nan 8.380 nan 0.000 0.428 49 A N 0.774 123.601 122.820 0.011 0.000 2.024 49 A HA -0.088 4.232 4.320 -0.000 0.000 0.220 49 A C 1.568 179.141 177.584 -0.019 0.000 1.164 49 A CA 1.799 53.863 52.037 0.045 0.000 0.643 49 A CB -0.329 18.698 19.000 0.045 0.000 0.806 49 A HN 0.342 nan 8.150 nan 0.000 0.451 50 V N -2.706 117.108 119.914 -0.167 0.000 2.771 50 V HA 0.256 4.376 4.120 -0.000 0.000 0.355 50 V C 1.039 176.868 176.094 -0.443 0.000 1.289 50 V CA 0.349 62.351 62.300 -0.497 0.000 1.231 50 V CB -0.778 30.688 31.823 -0.595 0.000 1.396 50 V HN 0.467 nan 8.190 nan 0.000 0.628 51 S N 1.511 117.129 115.700 -0.136 0.000 2.383 51 S HA -0.242 4.228 4.470 -0.000 0.000 0.229 51 S C 1.620 176.179 174.600 -0.067 0.000 1.030 51 S CA 1.837 60.001 58.200 -0.060 0.000 1.002 51 S CB -1.011 62.216 63.200 0.046 0.000 0.829 51 S HN 1.091 nan 8.310 nan 0.000 0.467 52 F N 0.152 120.073 119.950 -0.048 0.000 2.641 52 F HA 0.409 4.936 4.527 -0.000 0.000 0.298 52 F C 1.749 177.525 175.800 -0.040 0.000 1.146 52 F CA 0.080 58.060 58.000 -0.034 0.000 1.464 52 F CB -0.598 38.389 39.000 -0.022 0.000 1.101 52 F HN 0.134 nan 8.300 nan 0.000 0.585 53 M N 1.441 120.584 119.600 -0.763 0.000 2.496 53 M HA 0.309 4.789 4.480 -0.000 0.000 0.330 53 M C -0.748 175.371 176.300 -0.303 0.000 1.133 53 M CA -0.256 54.701 55.300 -0.571 0.000 0.964 53 M CB 0.878 32.990 32.600 -0.814 0.000 1.401 53 M HN 0.085 nan 8.290 nan 0.000 0.520 54 V N -2.903 116.882 119.914 -0.215 0.000 3.232 54 V HA 0.641 4.761 4.120 -0.000 0.000 0.303 54 V C -1.346 174.701 176.094 -0.079 0.000 1.311 54 V CA -1.041 61.179 62.300 -0.133 0.000 1.061 54 V CB 2.436 34.177 31.823 -0.136 0.000 1.085 54 V HN 0.186 nan 8.190 nan 0.000 0.447 55 K N 1.372 121.736 120.400 -0.061 0.000 2.637 55 K HA 0.697 5.017 4.320 -0.000 0.000 0.248 55 K C -1.681 174.895 176.600 -0.039 0.000 0.971 55 K CA -0.531 55.732 56.287 -0.039 0.000 0.858 55 K CB 2.206 34.689 32.500 -0.029 0.000 1.170 55 K HN 0.771 nan 8.250 nan 0.000 0.443 56 V N 3.365 123.260 119.914 -0.033 0.000 2.498 56 V HA 0.236 4.356 4.120 -0.000 0.000 0.279 56 V C -0.007 176.072 176.094 -0.025 0.000 1.048 56 V CA -0.279 62.002 62.300 -0.032 0.000 0.967 56 V CB 1.272 33.079 31.823 -0.028 0.000 0.988 56 V HN 0.767 nan 8.190 nan 0.000 0.473 57 E N 3.001 123.185 120.200 -0.027 0.000 2.141 57 E HA 0.364 4.714 4.350 -0.000 0.000 0.259 57 E C -0.669 175.918 176.600 -0.021 0.000 0.883 57 E CA -0.503 55.883 56.400 -0.022 0.000 0.744 57 E CB 1.688 31.374 29.700 -0.024 0.000 1.150 57 E HN 0.698 nan 8.360 nan 0.000 0.420 58 E N 0.000 120.190 120.200 -0.017 0.000 2.725 58 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 58 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 58 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 58 E HN 0.000 nan 8.360 nan 0.000 0.440