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 2qao_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 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 K N 1.025 121.424 120.400 -0.002 0.000 1.983 2 K HA -0.075 4.245 4.320 -0.000 0.000 0.225 2 K C 1.422 178.021 176.600 -0.002 0.000 1.030 2 K CA 2.733 59.020 56.287 -0.001 0.000 1.027 2 K CB -1.183 31.317 32.500 -0.001 0.000 0.757 2 K HN 0.885 nan 8.250 nan 0.000 0.444 3 T N -3.004 111.549 114.554 -0.002 0.000 3.265 3 T HA 0.244 4.594 4.350 -0.000 0.000 0.263 3 T C -0.022 174.676 174.700 -0.004 0.000 0.862 3 T CA -0.122 61.977 62.100 -0.002 0.000 0.900 3 T CB 0.305 69.172 68.868 -0.001 0.000 1.260 3 T HN 0.269 nan 8.240 nan 0.000 0.547 4 I N 1.547 122.115 120.570 -0.004 0.000 8.706 4 I HA -0.123 4.047 4.170 -0.000 0.000 0.126 4 I C -0.816 175.298 176.117 -0.006 0.000 1.859 4 I CA 0.203 61.500 61.300 -0.005 0.000 2.041 4 I CB -1.113 36.883 38.000 -0.008 0.000 3.877 4 I HN 0.465 nan 8.210 nan 0.000 0.170 5 K N 6.234 126.631 120.400 -0.005 0.000 2.221 5 K HA 0.842 5.162 4.320 -0.000 0.000 0.258 5 K C -0.096 176.499 176.600 -0.008 0.000 0.944 5 K CA -0.726 55.559 56.287 -0.002 0.000 0.823 5 K CB 2.117 34.619 32.500 0.004 0.000 1.113 5 K HN 0.381 nan 8.250 nan 0.000 0.431 6 I N 0.327 120.890 120.570 -0.012 0.000 3.217 6 I HA 0.580 4.750 4.170 -0.000 0.000 0.308 6 I C 0.015 176.124 176.117 -0.015 0.000 1.091 6 I CA -0.799 60.486 61.300 -0.024 0.000 1.013 6 I CB 1.726 39.699 38.000 -0.046 0.000 1.250 6 I HN 0.549 nan 8.210 nan 0.000 0.496 7 T N 0.372 114.909 114.554 -0.029 0.000 2.840 7 T HA 0.181 4.531 4.350 -0.000 0.000 0.317 7 T C 0.311 174.983 174.700 -0.047 0.000 1.401 7 T CA -0.394 61.696 62.100 -0.016 0.000 1.028 7 T CB 2.488 71.352 68.868 -0.007 0.000 1.317 7 T HN 0.624 nan 8.240 nan 0.000 0.495 8 Q N 0.643 120.423 119.800 -0.032 0.000 2.187 8 Q HA -0.001 4.339 4.340 -0.000 0.000 0.199 8 Q C 1.099 177.050 176.000 -0.082 0.000 0.957 8 Q CA 2.303 58.067 55.803 -0.064 0.000 0.857 8 Q CB -0.254 28.465 28.738 -0.030 0.000 0.929 8 Q HN 0.976 nan 8.270 nan 0.000 0.453 9 T N -1.125 113.398 114.554 -0.050 0.000 13.467 9 T HA -0.346 4.004 4.350 -0.000 0.000 0.419 9 T C 0.202 174.876 174.700 -0.042 0.000 1.441 9 T CA 1.875 63.947 62.100 -0.048 0.000 2.354 9 T CB -0.912 67.914 68.868 -0.070 0.000 2.797 9 T HN 0.433 nan 8.240 nan 0.000 0.557 10 R N 1.379 121.838 120.500 -0.068 0.000 2.720 10 R HA 0.648 4.988 4.340 -0.000 0.000 0.272 10 R C 0.162 176.434 176.300 -0.046 0.000 0.991 10 R CA -0.128 55.946 56.100 -0.043 0.000 1.010 10 R CB 1.549 31.833 30.300 -0.028 0.000 1.141 10 R HN 0.510 nan 8.270 nan 0.000 0.494 11 S N 0.402 116.094 115.700 -0.013 0.000 2.562 11 S HA 0.188 4.658 4.470 -0.000 0.000 0.281 11 S C 0.003 174.602 174.600 -0.000 0.000 1.333 11 S CA -0.434 57.763 58.200 -0.004 0.000 1.052 11 S CB 0.736 63.943 63.200 0.012 0.000 0.884 11 S HN 0.657 nan 8.310 nan 0.000 0.506 12 A N 5.742 128.561 122.820 -0.001 0.000 3.173 12 A HA 0.492 4.812 4.320 -0.000 0.000 0.304 12 A C 0.706 178.312 177.584 0.037 0.000 1.318 12 A CA -0.629 51.418 52.037 0.018 0.000 1.069 12 A CB -0.498 18.499 19.000 -0.005 0.000 1.147 12 A HN 0.911 nan 8.150 nan 0.000 0.547 13 I N 0.023 120.620 120.570 0.045 0.000 2.726 13 I HA 0.067 4.237 4.170 -0.000 0.000 0.243 13 I C 2.180 178.325 176.117 0.047 0.000 1.082 13 I CA 0.938 62.261 61.300 0.040 0.000 1.447 13 I CB 0.063 38.082 38.000 0.032 0.000 1.250 13 I HN 0.546 nan 8.210 nan 0.000 0.453 14 G N 1.331 110.165 108.800 0.056 0.000 3.440 14 G HA2 0.134 4.094 3.960 -0.000 0.000 0.263 14 G HA3 0.134 4.094 3.960 -0.000 0.000 0.263 14 G C 0.301 175.239 174.900 0.065 0.000 1.236 14 G CA -0.249 44.881 45.100 0.049 0.000 0.927 14 G HN 0.053 nan 8.290 nan 0.000 0.530 15 R N -0.229 120.330 120.500 0.099 0.000 2.577 15 R HA 0.408 4.748 4.340 -0.000 0.000 0.269 15 R C 0.570 176.889 176.300 0.032 0.000 1.084 15 R CA -0.690 55.495 56.100 0.141 0.000 1.163 15 R CB 0.473 30.945 30.300 0.286 0.000 1.100 15 R HN -0.028 nan 8.270 nan 0.000 0.547 16 L N 3.142 124.289 121.223 -0.127 0.000 2.483 16 L HA 0.075 4.415 4.340 -0.000 0.000 0.275 16 L C -1.315 175.527 176.870 -0.047 0.000 1.220 16 L CA -1.313 53.412 54.840 -0.191 0.000 0.833 16 L CB -0.040 41.743 42.059 -0.461 0.000 1.102 16 L HN 0.487 nan 8.230 nan 0.000 0.490 17 P HA -0.119 nan 4.420 nan 0.000 0.216 17 P C 0.934 178.263 177.300 0.049 0.000 1.150 17 P CA 1.271 64.381 63.100 0.016 0.000 0.837 17 P CB 0.236 31.938 31.700 0.002 0.000 0.786 18 K N -1.485 118.943 120.400 0.047 0.000 2.591 18 K HA -0.027 4.293 4.320 -0.000 0.000 0.197 18 K C 0.791 177.540 176.600 0.250 0.000 1.026 18 K CA 0.582 56.931 56.287 0.104 0.000 1.127 18 K CB -0.210 32.337 32.500 0.080 0.000 0.871 18 K HN 0.315 nan 8.250 nan 0.000 0.507 19 H N 0.426 119.523 119.070 0.045 0.000 2.348 19 H HA 0.130 4.686 4.556 -0.000 0.000 0.306 19 H C 1.437 176.783 175.328 0.029 0.000 1.034 19 H CA 0.813 56.898 56.048 0.062 0.000 1.395 19 H CB 0.229 30.058 29.762 0.112 0.000 1.495 19 H HN -0.029 nan 8.280 nan 0.000 0.616 20 K N 0.804 121.305 120.400 0.169 0.000 2.218 20 K HA -0.109 4.211 4.320 -0.000 0.000 0.205 20 K C 2.114 178.739 176.600 0.043 0.000 1.046 20 K CA 1.110 57.440 56.287 0.073 0.000 0.933 20 K CB -0.025 32.510 32.500 0.059 0.000 0.728 20 K HN 0.189 nan 8.250 nan 0.000 0.454 21 A N 1.559 124.414 122.820 0.059 0.000 1.858 21 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 21 A C 2.463 180.058 177.584 0.018 0.000 1.190 21 A CA 2.284 54.342 52.037 0.036 0.000 0.617 21 A CB -1.214 17.813 19.000 0.046 0.000 0.827 21 A HN 0.492 nan 8.150 nan 0.000 0.443 22 T N -2.346 112.221 114.554 0.022 0.000 2.857 22 T HA -0.055 4.295 4.350 -0.000 0.000 0.266 22 T C 1.798 176.475 174.700 -0.037 0.000 1.048 22 T CA 1.251 63.345 62.100 -0.010 0.000 1.139 22 T CB -0.380 68.474 68.868 -0.023 0.000 0.874 22 T HN 0.134 nan 8.240 nan 0.000 0.455 23 L N 0.455 121.654 121.223 -0.040 0.000 2.261 23 L HA 0.058 4.398 4.340 -0.000 0.000 0.216 23 L C 2.282 179.115 176.870 -0.061 0.000 1.114 23 L CA 1.386 56.187 54.840 -0.065 0.000 0.777 23 L CB -1.079 40.950 42.059 -0.051 0.000 0.910 23 L HN 0.419 nan 8.230 nan 0.000 0.440 24 L N -0.178 121.022 121.223 -0.038 0.000 2.068 24 L HA 0.079 4.419 4.340 -0.000 0.000 0.204 24 L C 2.406 179.248 176.870 -0.046 0.000 1.076 24 L CA 1.910 56.727 54.840 -0.038 0.000 0.753 24 L CB -1.159 40.889 42.059 -0.017 0.000 0.910 24 L HN 0.148 nan 8.230 nan 0.000 0.439 25 G N 0.174 108.952 108.800 -0.038 0.000 2.485 25 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.221 25 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.221 25 G C 1.408 176.277 174.900 -0.053 0.000 1.115 25 G CA 1.290 46.368 45.100 -0.037 0.000 0.751 25 G HN 0.467 nan 8.290 nan 0.000 0.567 26 L N 0.139 121.319 121.223 -0.073 0.000 2.592 26 L HA 0.258 4.598 4.340 -0.000 0.000 0.227 26 L C 2.124 178.909 176.870 -0.142 0.000 1.127 26 L CA 0.344 55.127 54.840 -0.095 0.000 0.884 26 L CB -0.358 41.640 42.059 -0.102 0.000 1.065 26 L HN 0.330 nan 8.230 nan 0.000 0.457 27 G N 1.327 110.047 108.800 -0.134 0.000 2.180 27 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.263 27 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.263 27 G C 0.386 175.085 174.900 -0.334 0.000 0.989 27 G CA 0.027 45.021 45.100 -0.176 0.000 0.692 27 G HN 0.336 nan 8.290 nan 0.000 0.526 28 L N 0.336 121.382 121.223 -0.295 0.000 2.623 28 L HA 0.206 4.546 4.340 -0.000 0.000 0.281 28 L C 1.968 178.733 176.870 -0.175 0.000 1.150 28 L CA -0.219 54.426 54.840 -0.326 0.000 0.965 28 L CB 0.014 41.963 42.059 -0.183 0.000 1.303 28 L HN 0.253 nan 8.230 nan 0.000 0.467 29 R N 1.916 122.346 120.500 -0.116 0.000 2.040 29 R HA 0.097 4.437 4.340 -0.000 0.000 0.219 29 R C 0.928 177.281 176.300 0.088 0.000 1.216 29 R CA 0.173 56.312 56.100 0.064 0.000 0.952 29 R CB 0.013 30.422 30.300 0.182 0.000 0.833 29 R HN 0.421 nan 8.270 nan 0.000 0.456 30 R N 0.868 121.465 120.500 0.161 0.000 2.954 30 R HA 0.020 4.360 4.340 -0.000 0.000 0.276 30 R C 1.780 178.119 176.300 0.064 0.000 1.218 30 R CA 0.361 56.512 56.100 0.085 0.000 1.149 30 R CB -0.077 30.256 30.300 0.056 0.000 1.112 30 R HN 0.397 nan 8.270 nan 0.000 0.577 31 I N -3.758 116.832 120.570 0.033 0.000 3.226 31 I HA 0.301 4.471 4.170 -0.000 0.000 0.277 31 I C 0.932 177.060 176.117 0.018 0.000 1.243 31 I CA 1.169 62.477 61.300 0.014 0.000 1.459 31 I CB 0.240 38.242 38.000 0.003 0.000 1.093 31 I HN 0.519 nan 8.210 nan 0.000 0.453 32 G N -0.006 108.813 108.800 0.031 0.000 3.993 32 G HA2 0.071 4.031 3.960 -0.000 0.000 0.294 32 G HA3 0.071 4.031 3.960 -0.000 0.000 0.294 32 G C 0.934 175.862 174.900 0.046 0.000 1.043 32 G CA -0.236 44.879 45.100 0.025 0.000 0.839 32 G HN 0.298 nan 8.290 nan 0.000 0.516 33 H N 1.898 120.954 119.070 -0.023 0.000 2.251 33 H HA -0.093 4.463 4.556 -0.000 0.000 0.294 33 H C 0.648 175.963 175.328 -0.021 0.000 1.078 33 H CA 2.360 58.396 56.048 -0.021 0.000 1.246 33 H CB -0.204 29.544 29.762 -0.023 0.000 1.358 33 H HN 0.219 nan 8.280 nan 0.000 0.488 34 T N -0.147 114.556 114.554 0.248 0.000 0.600 34 T HA -0.126 4.224 4.350 -0.000 0.000 0.767 34 T C -0.685 174.145 174.700 0.217 0.000 0.991 34 T CA 0.620 62.806 62.100 0.143 0.000 4.044 34 T CB -1.081 67.829 68.868 0.070 0.000 2.284 34 T HN 0.415 nan 8.240 nan 0.000 0.395 35 V N 3.260 123.230 119.914 0.093 0.000 2.925 35 V HA 0.707 4.827 4.120 -0.000 0.000 0.311 35 V C -0.492 175.614 176.094 0.021 0.000 1.104 35 V CA -0.762 61.579 62.300 0.069 0.000 0.954 35 V CB 2.113 33.923 31.823 -0.021 0.000 1.022 35 V HN 0.862 nan 8.190 nan 0.000 0.427 36 E N 5.005 125.220 120.200 0.024 0.000 2.146 36 E HA 0.521 4.871 4.350 -0.000 0.000 0.282 36 E C -0.428 176.172 176.600 0.000 0.000 0.989 36 E CA -0.341 56.064 56.400 0.009 0.000 0.799 36 E CB 1.573 31.280 29.700 0.012 0.000 1.088 36 E HN 0.693 nan 8.360 nan 0.000 0.397 37 R N 2.694 123.190 120.500 -0.007 0.000 3.096 37 R HA 0.317 4.657 4.340 -0.000 0.000 0.138 37 R C -0.408 175.887 176.300 -0.008 0.000 1.088 37 R CA -0.176 55.917 56.100 -0.011 0.000 0.652 37 R CB 0.556 30.843 30.300 -0.020 0.000 1.179 37 R HN 0.445 nan 8.270 nan 0.000 0.404 38 E N -0.862 119.332 120.200 -0.010 0.000 2.754 38 E HA 0.257 4.607 4.350 -0.000 0.000 0.224 38 E C -0.840 175.755 176.600 -0.008 0.000 0.851 38 E CA -0.495 55.901 56.400 -0.008 0.000 1.047 38 E CB 0.701 30.397 29.700 -0.007 0.000 1.584 38 E HN 0.392 nan 8.360 nan 0.000 0.429 39 D N -0.577 119.819 120.400 -0.007 0.000 2.620 39 D HA 0.130 4.770 4.640 -0.000 0.000 0.260 39 D C -0.833 175.463 176.300 -0.006 0.000 1.367 39 D CA -0.035 53.962 54.000 -0.007 0.000 0.805 39 D CB 0.291 41.088 40.800 -0.005 0.000 1.096 39 D HN 0.222 nan 8.370 nan 0.000 0.488 40 T N 1.458 116.008 114.554 -0.006 0.000 2.940 40 T HA 0.074 4.424 4.350 -0.000 0.000 0.309 40 T C -1.536 173.161 174.700 -0.005 0.000 1.056 40 T CA -0.774 61.323 62.100 -0.005 0.000 1.137 40 T CB 1.431 70.296 68.868 -0.006 0.000 0.976 40 T HN -0.007 nan 8.240 nan 0.000 0.547 41 P HA -0.180 nan 4.420 nan 0.000 0.218 41 P C 1.274 178.572 177.300 -0.004 0.000 1.146 41 P CA 1.087 64.186 63.100 -0.003 0.000 0.820 41 P CB 0.057 31.756 31.700 -0.001 0.000 0.778 42 A N -0.222 122.595 122.820 -0.005 0.000 1.832 42 A HA -0.186 4.134 4.320 -0.000 0.000 0.214 42 A C 2.142 179.720 177.584 -0.009 0.000 1.200 42 A CA 1.765 53.799 52.037 -0.005 0.000 0.610 42 A CB -1.664 17.333 19.000 -0.005 0.000 0.842 42 A HN 0.226 nan 8.150 nan 0.000 0.444 43 I N -0.377 120.186 120.570 -0.012 0.000 2.151 43 I HA -0.260 3.910 4.170 -0.000 0.000 0.243 43 I C 2.228 178.334 176.117 -0.018 0.000 1.080 43 I CA 2.633 63.922 61.300 -0.017 0.000 1.339 43 I CB -0.397 37.592 38.000 -0.018 0.000 1.039 43 I HN 0.282 nan 8.210 nan 0.000 0.409 44 R N 1.117 121.610 120.500 -0.013 0.000 2.159 44 R HA -0.043 4.297 4.340 -0.000 0.000 0.237 44 R C 2.171 178.465 176.300 -0.010 0.000 1.131 44 R CA 1.721 57.814 56.100 -0.011 0.000 0.982 44 R CB -1.351 28.945 30.300 -0.007 0.000 0.868 44 R HN 0.570 nan 8.270 nan 0.000 0.453 45 G N -0.434 108.361 108.800 -0.008 0.000 2.408 45 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.215 45 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.215 45 G C 1.369 176.263 174.900 -0.009 0.000 1.156 45 G CA 0.559 45.656 45.100 -0.005 0.000 0.793 45 G HN 0.295 nan 8.290 nan 0.000 0.535 46 M N 0.513 120.103 119.600 -0.016 0.000 2.202 46 M HA -0.018 4.462 4.480 -0.000 0.000 0.262 46 M C 2.353 178.629 176.300 -0.040 0.000 1.063 46 M CA 0.936 56.220 55.300 -0.027 0.000 1.097 46 M CB -0.340 32.241 32.600 -0.031 0.000 1.382 46 M HN 0.125 nan 8.290 nan 0.000 0.413 47 I N 0.385 120.934 120.570 -0.035 0.000 2.113 47 I HA -0.316 3.854 4.170 -0.000 0.000 0.238 47 I C 2.155 178.256 176.117 -0.027 0.000 1.070 47 I CA 1.629 62.905 61.300 -0.041 0.000 1.332 47 I CB -1.838 36.144 38.000 -0.030 0.000 1.044 47 I HN 0.530 nan 8.210 nan 0.000 0.402 48 N N 0.997 119.692 118.700 -0.009 0.000 2.073 48 N HA -0.278 4.462 4.740 -0.000 0.000 0.199 48 N C 1.888 177.413 175.510 0.025 0.000 1.023 48 N CA 2.018 55.075 53.050 0.011 0.000 0.880 48 N CB 0.113 38.607 38.487 0.011 0.000 1.052 48 N HN 0.369 nan 8.380 nan 0.000 0.449 49 A N 1.027 123.851 122.820 0.006 0.000 1.837 49 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 49 A C 1.974 179.565 177.584 0.011 0.000 1.210 49 A CA 2.395 54.433 52.037 0.001 0.000 0.632 49 A CB -1.344 17.633 19.000 -0.040 0.000 0.843 49 A HN 0.419 nan 8.150 nan 0.000 0.448 50 V N -0.396 119.455 119.914 -0.105 0.000 3.351 50 V HA 0.135 4.255 4.120 -0.000 0.000 0.364 50 V C 1.506 177.495 176.094 -0.176 0.000 1.219 50 V CA 0.932 63.106 62.300 -0.210 0.000 1.382 50 V CB -1.523 30.093 31.823 -0.344 0.000 1.203 50 V HN 0.690 nan 8.190 nan 0.000 0.448 51 S N 1.660 117.384 115.700 0.039 0.000 2.383 51 S HA -0.238 4.232 4.470 -0.000 0.000 0.229 51 S C 1.523 176.152 174.600 0.048 0.000 1.030 51 S CA 1.565 59.787 58.200 0.036 0.000 1.002 51 S CB -1.068 62.179 63.200 0.079 0.000 0.829 51 S HN 1.014 nan 8.310 nan 0.000 0.467 52 F N 0.311 120.243 119.950 -0.031 0.000 2.771 52 F HA 0.486 5.013 4.527 -0.000 0.000 0.299 52 F C 1.272 177.065 175.800 -0.012 0.000 1.177 52 F CA -0.349 57.644 58.000 -0.011 0.000 1.450 52 F CB -0.735 38.269 39.000 0.006 0.000 1.114 52 F HN 0.130 nan 8.300 nan 0.000 0.587 53 M N 1.437 120.672 119.600 -0.609 0.000 2.747 53 M HA 0.311 4.791 4.480 -0.000 0.000 0.402 53 M C -1.119 175.016 176.300 -0.275 0.000 1.238 53 M CA -0.268 54.710 55.300 -0.536 0.000 0.877 53 M CB 1.519 33.639 32.600 -0.801 0.000 1.424 53 M HN -0.004 nan 8.290 nan 0.000 0.511 54 V N -2.972 116.838 119.914 -0.172 0.000 3.012 54 V HA 0.565 4.685 4.120 -0.000 0.000 0.307 54 V C -1.023 175.036 176.094 -0.058 0.000 1.166 54 V CA -0.905 61.332 62.300 -0.106 0.000 0.974 54 V CB 2.353 34.116 31.823 -0.101 0.000 1.040 54 V HN 0.211 nan 8.190 nan 0.000 0.428 55 K N 2.620 122.995 120.400 -0.041 0.000 2.499 55 K HA 0.600 4.920 4.320 -0.000 0.000 0.215 55 K C -0.661 175.928 176.600 -0.018 0.000 1.041 55 K CA -0.455 55.819 56.287 -0.023 0.000 1.031 55 K CB 1.436 33.926 32.500 -0.016 0.000 1.479 55 K HN 0.762 nan 8.250 nan 0.000 0.518 56 V N 1.921 121.824 119.914 -0.018 0.000 2.872 56 V HA 0.075 4.195 4.120 -0.000 0.000 0.307 56 V C 0.388 176.477 176.094 -0.008 0.000 1.072 56 V CA 0.127 62.419 62.300 -0.014 0.000 1.148 56 V CB 0.786 32.601 31.823 -0.013 0.000 0.954 56 V HN 0.556 nan 8.190 nan 0.000 0.490 57 E N 2.198 122.394 120.200 -0.007 0.000 2.278 57 E HA 0.545 4.895 4.350 -0.000 0.000 0.272 57 E C -0.949 175.649 176.600 -0.004 0.000 0.890 57 E CA -0.594 55.803 56.400 -0.004 0.000 0.770 57 E CB 2.366 32.065 29.700 -0.002 0.000 1.212 57 E HN 0.844 nan 8.360 nan 0.000 0.415 58 E N 0.000 120.198 120.200 -0.003 0.000 2.725 58 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 58 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 58 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 58 E HN 0.000 nan 8.360 nan 0.000 0.440