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 2z4l_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 1.064 121.461 120.400 -0.004 0.000 1.998 2 K HA -0.063 4.257 4.320 -0.000 0.000 0.224 2 K C 1.396 177.993 176.600 -0.004 0.000 1.006 2 K CA 2.534 58.819 56.287 -0.003 0.000 1.051 2 K CB -1.213 31.285 32.500 -0.003 0.000 0.803 2 K HN 0.784 nan 8.250 nan 0.000 0.450 3 T N -2.825 111.725 114.554 -0.005 0.000 3.154 3 T HA 0.257 4.607 4.350 -0.000 0.000 0.258 3 T C 0.060 174.754 174.700 -0.009 0.000 0.899 3 T CA -0.156 61.940 62.100 -0.007 0.000 0.908 3 T CB 0.256 69.121 68.868 -0.005 0.000 1.260 3 T HN 0.311 nan 8.240 nan 0.000 0.521 4 I N 1.379 121.943 120.570 -0.009 0.000 8.811 4 I HA -0.129 4.041 4.170 -0.000 0.000 0.126 4 I C -0.907 175.202 176.117 -0.013 0.000 1.861 4 I CA 0.243 61.536 61.300 -0.011 0.000 2.041 4 I CB -1.029 36.963 38.000 -0.014 0.000 3.897 4 I HN 0.459 nan 8.210 nan 0.000 0.170 5 K N 6.207 126.600 120.400 -0.012 0.000 2.358 5 K HA 0.771 5.091 4.320 -0.000 0.000 0.260 5 K C -0.110 176.479 176.600 -0.018 0.000 0.956 5 K CA -0.704 55.576 56.287 -0.012 0.000 0.834 5 K CB 1.989 34.487 32.500 -0.003 0.000 1.102 5 K HN 0.360 nan 8.250 nan 0.000 0.431 6 I N 0.677 121.229 120.570 -0.029 0.000 3.062 6 I HA 0.534 4.704 4.170 -0.000 0.000 0.316 6 I C 0.243 176.340 176.117 -0.034 0.000 1.041 6 I CA -0.725 60.551 61.300 -0.040 0.000 1.069 6 I CB 1.418 39.381 38.000 -0.061 0.000 1.300 6 I HN 0.520 nan 8.210 nan 0.000 0.518 7 T N 0.653 115.182 114.554 -0.042 0.000 2.868 7 T HA 0.216 4.566 4.350 -0.000 0.000 0.306 7 T C 0.394 175.064 174.700 -0.049 0.000 1.224 7 T CA -0.364 61.720 62.100 -0.027 0.000 1.012 7 T CB 2.428 71.288 68.868 -0.014 0.000 1.221 7 T HN 0.593 nan 8.240 nan 0.000 0.499 8 Q N 0.447 120.229 119.800 -0.031 0.000 2.245 8 Q HA 0.021 4.361 4.340 -0.000 0.000 0.201 8 Q C 1.078 177.035 176.000 -0.071 0.000 0.955 8 Q CA 2.061 57.832 55.803 -0.053 0.000 0.870 8 Q CB -0.323 28.407 28.738 -0.015 0.000 0.945 8 Q HN 0.958 nan 8.270 nan 0.000 0.461 9 T N -0.771 113.756 114.554 -0.046 0.000 13.608 9 T HA -0.345 4.005 4.350 -0.000 0.000 0.419 9 T C 0.082 174.760 174.700 -0.037 0.000 1.441 9 T CA 1.928 64.001 62.100 -0.044 0.000 2.350 9 T CB -0.822 68.005 68.868 -0.068 0.000 2.789 9 T HN 0.430 nan 8.240 nan 0.000 0.511 10 R N 1.490 121.955 120.500 -0.059 0.000 2.540 10 R HA 0.623 4.963 4.340 -0.000 0.000 0.287 10 R C 0.209 176.485 176.300 -0.039 0.000 0.980 10 R CA -0.156 55.924 56.100 -0.033 0.000 0.966 10 R CB 1.626 31.920 30.300 -0.011 0.000 1.106 10 R HN 0.536 nan 8.270 nan 0.000 0.480 11 S N 0.733 116.428 115.700 -0.009 0.000 2.559 11 S HA 0.029 4.499 4.470 -0.000 0.000 0.282 11 S C 0.237 174.834 174.600 -0.004 0.000 1.336 11 S CA -0.111 58.087 58.200 -0.002 0.000 1.037 11 S CB 0.539 63.747 63.200 0.013 0.000 0.853 11 S HN 0.687 nan 8.310 nan 0.000 0.523 12 A N 5.468 128.288 122.820 -0.001 0.000 3.257 12 A HA 0.456 4.776 4.320 -0.000 0.000 0.308 12 A C 0.848 178.451 177.584 0.031 0.000 1.175 12 A CA -0.629 51.414 52.037 0.009 0.000 1.018 12 A CB -0.436 18.559 19.000 -0.008 0.000 1.088 12 A HN 0.844 nan 8.150 nan 0.000 0.567 13 I N -0.145 120.448 120.570 0.039 0.000 2.956 13 I HA 0.037 4.207 4.170 -0.000 0.000 0.233 13 I C 2.185 178.330 176.117 0.046 0.000 1.054 13 I CA 0.896 62.218 61.300 0.037 0.000 1.456 13 I CB -0.286 37.733 38.000 0.032 0.000 1.297 13 I HN 0.492 nan 8.210 nan 0.000 0.448 14 G N 1.965 110.797 108.800 0.054 0.000 3.375 14 G HA2 0.113 4.073 3.960 -0.000 0.000 0.247 14 G HA3 0.113 4.073 3.960 -0.000 0.000 0.247 14 G C 0.085 175.030 174.900 0.075 0.000 1.343 14 G CA -0.136 44.996 45.100 0.053 0.000 1.368 14 G HN 0.127 nan 8.290 nan 0.000 0.549 15 R N 0.071 120.627 120.500 0.093 0.000 2.474 15 R HA 0.423 4.763 4.340 -0.000 0.000 0.295 15 R C 0.377 176.717 176.300 0.066 0.000 0.980 15 R CA -0.857 55.326 56.100 0.138 0.000 0.934 15 R CB 1.084 31.517 30.300 0.222 0.000 1.101 15 R HN -0.023 nan 8.270 nan 0.000 0.469 16 L N 3.971 125.177 121.223 -0.028 0.000 2.536 16 L HA -0.021 4.319 4.340 -0.000 0.000 0.294 16 L C -1.300 175.556 176.870 -0.025 0.000 1.257 16 L CA -0.821 53.957 54.840 -0.103 0.000 0.850 16 L CB -0.191 41.687 42.059 -0.302 0.000 1.105 16 L HN 0.478 nan 8.230 nan 0.000 0.517 17 P HA -0.125 nan 4.420 nan 0.000 0.215 17 P C 1.369 178.693 177.300 0.039 0.000 1.153 17 P CA 1.158 64.267 63.100 0.015 0.000 0.853 17 P CB 0.201 31.902 31.700 0.003 0.000 0.788 18 K N -1.340 119.074 120.400 0.023 0.000 2.281 18 K HA -0.172 4.148 4.320 -0.000 0.000 0.203 18 K C 1.822 178.541 176.600 0.198 0.000 1.046 18 K CA 1.376 57.707 56.287 0.072 0.000 0.938 18 K CB -0.540 31.987 32.500 0.045 0.000 0.737 18 K HN 0.329 nan 8.250 nan 0.000 0.458 19 H N 0.579 119.671 119.070 0.036 0.000 2.344 19 H HA 0.078 4.634 4.556 0.000 0.000 0.307 19 H C 1.802 177.138 175.328 0.013 0.000 1.057 19 H CA 1.048 57.121 56.048 0.041 0.000 1.373 19 H CB 0.038 29.849 29.762 0.081 0.000 1.421 19 H HN 0.073 nan 8.280 nan 0.000 0.532 20 K N 0.560 121.054 120.400 0.156 0.000 2.160 20 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 20 K C 2.250 178.876 176.600 0.044 0.000 1.047 20 K CA 1.152 57.481 56.287 0.071 0.000 0.930 20 K CB -0.068 32.465 32.500 0.055 0.000 0.720 20 K HN 0.192 nan 8.250 nan 0.000 0.450 21 A N 1.555 124.408 122.820 0.056 0.000 1.845 21 A HA -0.210 4.110 4.320 -0.000 0.000 0.215 21 A C 2.464 180.060 177.584 0.021 0.000 1.195 21 A CA 2.378 54.436 52.037 0.036 0.000 0.616 21 A CB -1.385 17.640 19.000 0.042 0.000 0.832 21 A HN 0.503 nan 8.150 nan 0.000 0.443 22 T N -1.823 112.748 114.554 0.029 0.000 2.720 22 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 22 T C 1.827 176.509 174.700 -0.030 0.000 1.037 22 T CA 1.477 63.575 62.100 -0.003 0.000 1.144 22 T CB -0.564 68.294 68.868 -0.016 0.000 0.864 22 T HN 0.142 nan 8.240 nan 0.000 0.444 23 L N 0.627 121.831 121.223 -0.032 0.000 2.089 23 L HA -0.040 4.300 4.340 -0.000 0.000 0.213 23 L C 2.510 179.351 176.870 -0.049 0.000 1.079 23 L CA 1.887 56.695 54.840 -0.053 0.000 0.758 23 L CB -1.289 40.748 42.059 -0.038 0.000 0.891 23 L HN 0.440 nan 8.230 nan 0.000 0.433 24 L N 0.244 121.451 121.223 -0.026 0.000 1.994 24 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 24 L C 2.433 179.282 176.870 -0.036 0.000 1.071 24 L CA 2.184 57.009 54.840 -0.025 0.000 0.745 24 L CB -1.275 40.779 42.059 -0.008 0.000 0.892 24 L HN 0.223 nan 8.230 nan 0.000 0.431 25 G N -0.221 108.561 108.800 -0.029 0.000 2.532 25 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.222 25 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.222 25 G C 1.415 176.285 174.900 -0.049 0.000 1.102 25 G CA 1.357 46.438 45.100 -0.032 0.000 0.742 25 G HN 0.495 nan 8.290 nan 0.000 0.577 26 L N -0.555 120.627 121.223 -0.068 0.000 2.529 26 L HA 0.276 4.616 4.340 -0.000 0.000 0.223 26 L C 2.256 179.044 176.870 -0.137 0.000 1.113 26 L CA 0.456 55.239 54.840 -0.095 0.000 0.861 26 L CB -0.208 41.788 42.059 -0.105 0.000 1.012 26 L HN 0.337 nan 8.230 nan 0.000 0.461 27 G N 1.136 109.864 108.800 -0.120 0.000 2.189 27 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.267 27 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.267 27 G C 0.405 175.149 174.900 -0.260 0.000 0.975 27 G CA -0.024 44.989 45.100 -0.146 0.000 0.644 27 G HN 0.278 nan 8.290 nan 0.000 0.537 28 L N 0.893 121.956 121.223 -0.266 0.000 2.742 28 L HA 0.150 4.490 4.340 -0.000 0.000 0.275 28 L C 2.002 178.834 176.870 -0.063 0.000 1.141 28 L CA -0.028 54.648 54.840 -0.274 0.000 0.987 28 L CB -0.039 41.925 42.059 -0.158 0.000 1.319 28 L HN 0.262 nan 8.230 nan 0.000 0.478 29 R N 2.321 122.908 120.500 0.144 0.000 2.023 29 R HA 0.113 4.453 4.340 -0.000 0.000 0.217 29 R C 0.841 177.220 176.300 0.132 0.000 1.255 29 R CA 0.202 56.418 56.100 0.193 0.000 0.981 29 R CB 0.026 30.494 30.300 0.279 0.000 0.853 29 R HN 0.445 nan 8.270 nan 0.000 0.463 30 R N 0.977 121.568 120.500 0.151 0.000 2.747 30 R HA 0.068 4.408 4.340 -0.000 0.000 0.278 30 R C 1.682 178.020 176.300 0.064 0.000 1.153 30 R CA 0.118 56.258 56.100 0.065 0.000 1.206 30 R CB 0.104 30.411 30.300 0.011 0.000 1.161 30 R HN 0.361 nan 8.270 nan 0.000 0.589 31 I N -3.015 117.572 120.570 0.029 0.000 3.291 31 I HA 0.229 4.399 4.170 -0.000 0.000 0.279 31 I C 0.858 176.986 176.117 0.019 0.000 1.294 31 I CA 1.157 62.467 61.300 0.015 0.000 1.428 31 I CB 0.139 38.141 38.000 0.005 0.000 1.070 31 I HN 0.571 nan 8.210 nan 0.000 0.478 32 G N -0.291 108.528 108.800 0.032 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 0.902 175.838 174.900 0.060 0.000 1.036 32 G CA -0.232 44.886 45.100 0.030 0.000 0.812 32 G HN 0.273 nan 8.290 nan 0.000 0.489 33 H N 2.092 121.149 119.070 -0.021 0.000 2.251 33 H HA -0.089 4.467 4.556 -0.000 0.000 0.294 33 H C 0.769 176.086 175.328 -0.019 0.000 1.078 33 H CA 2.375 58.412 56.048 -0.019 0.000 1.246 33 H CB -0.276 29.473 29.762 -0.021 0.000 1.358 33 H HN 0.234 nan 8.280 nan 0.000 0.488 34 T N -0.294 114.389 114.554 0.215 0.000 0.547 34 T HA -0.115 4.235 4.350 -0.000 0.000 0.773 34 T C -0.577 174.203 174.700 0.134 0.000 0.992 34 T CA 0.620 62.784 62.100 0.106 0.000 4.073 34 T CB -1.121 67.791 68.868 0.073 0.000 2.301 34 T HN 0.413 nan 8.240 nan 0.000 0.397 35 V N 2.496 122.414 119.914 0.007 0.000 3.049 35 V HA 0.710 4.830 4.120 -0.000 0.000 0.309 35 V C -0.784 175.300 176.094 -0.017 0.000 1.148 35 V CA -0.767 61.526 62.300 -0.012 0.000 0.990 35 V CB 2.219 33.964 31.823 -0.131 0.000 1.039 35 V HN 0.906 nan 8.190 nan 0.000 0.430 36 E N 4.184 124.380 120.200 -0.005 0.000 2.109 36 E HA 0.524 4.874 4.350 -0.000 0.000 0.278 36 E C -0.385 176.205 176.600 -0.016 0.000 0.954 36 E CA -0.418 55.977 56.400 -0.008 0.000 0.779 36 E CB 1.460 31.161 29.700 0.002 0.000 1.093 36 E HN 0.623 nan 8.360 nan 0.000 0.401 37 R N 2.724 123.211 120.500 -0.022 0.000 3.091 37 R HA 0.352 4.692 4.340 -0.000 0.000 0.197 37 R C -0.259 176.032 176.300 -0.016 0.000 1.554 37 R CA -0.061 56.026 56.100 -0.023 0.000 0.895 37 R CB 0.449 30.730 30.300 -0.032 0.000 2.235 37 R HN 0.442 nan 8.270 nan 0.000 0.512 38 E N -1.073 119.117 120.200 -0.017 0.000 2.808 38 E HA 0.259 4.609 4.350 -0.000 0.000 0.213 38 E C -0.683 175.910 176.600 -0.013 0.000 0.784 38 E CA -0.443 55.949 56.400 -0.012 0.000 1.154 38 E CB 0.591 30.285 29.700 -0.011 0.000 1.693 38 E HN 0.418 nan 8.360 nan 0.000 0.422 39 D N -0.718 119.676 120.400 -0.010 0.000 2.562 39 D HA 0.105 4.745 4.640 -0.000 0.000 0.246 39 D C -0.731 175.564 176.300 -0.009 0.000 1.347 39 D CA 0.085 54.080 54.000 -0.010 0.000 0.800 39 D CB 0.486 41.281 40.800 -0.008 0.000 1.111 39 D HN 0.212 nan 8.370 nan 0.000 0.508 40 T N 1.968 116.517 114.554 -0.009 0.000 2.934 40 T HA 0.030 4.380 4.350 -0.000 0.000 0.306 40 T C -1.590 173.105 174.700 -0.008 0.000 1.042 40 T CA -0.625 61.470 62.100 -0.007 0.000 1.145 40 T CB 1.437 70.300 68.868 -0.008 0.000 0.982 40 T HN 0.021 nan 8.240 nan 0.000 0.544 41 P HA -0.170 nan 4.420 nan 0.000 0.219 41 P C 1.213 178.510 177.300 -0.005 0.000 1.144 41 P CA 1.005 64.102 63.100 -0.005 0.000 0.806 41 P CB 0.084 31.783 31.700 -0.003 0.000 0.771 42 A N -0.171 122.645 122.820 -0.006 0.000 1.840 42 A HA -0.166 4.154 4.320 -0.000 0.000 0.214 42 A C 2.107 179.684 177.584 -0.011 0.000 1.198 42 A CA 1.597 53.630 52.037 -0.007 0.000 0.608 42 A CB -1.625 17.371 19.000 -0.007 0.000 0.839 42 A HN 0.247 nan 8.150 nan 0.000 0.443 43 I N -0.941 119.621 120.570 -0.014 0.000 2.423 43 I HA -0.154 4.016 4.170 -0.000 0.000 0.254 43 I C 1.894 177.999 176.117 -0.021 0.000 1.151 43 I CA 1.916 63.204 61.300 -0.020 0.000 1.421 43 I CB -0.156 37.831 38.000 -0.022 0.000 1.079 43 I HN 0.184 nan 8.210 nan 0.000 0.431 44 R N 0.676 121.167 120.500 -0.015 0.000 2.313 44 R HA 0.225 4.565 4.340 -0.000 0.000 0.199 44 R C 1.806 178.099 176.300 -0.012 0.000 0.958 44 R CA 0.876 56.968 56.100 -0.014 0.000 1.047 44 R CB -0.623 29.671 30.300 -0.010 0.000 0.955 44 R HN 0.489 nan 8.270 nan 0.000 0.481 45 G N -0.916 107.877 108.800 -0.012 0.000 2.724 45 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.205 45 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.205 45 G C 1.176 176.069 174.900 -0.013 0.000 1.112 45 G CA -0.031 45.064 45.100 -0.007 0.000 0.793 45 G HN 0.251 nan 8.290 nan 0.000 0.526 46 M N 0.626 120.213 119.600 -0.021 0.000 2.200 46 M HA 0.107 4.587 4.480 -0.000 0.000 0.265 46 M C 2.264 178.532 176.300 -0.053 0.000 1.066 46 M CA 0.770 56.050 55.300 -0.034 0.000 1.127 46 M CB -0.285 32.293 32.600 -0.037 0.000 1.379 46 M HN 0.037 nan 8.290 nan 0.000 0.420 47 I N 1.148 121.689 120.570 -0.048 0.000 2.058 47 I HA -0.337 3.833 4.170 -0.000 0.000 0.235 47 I C 2.182 178.271 176.117 -0.047 0.000 1.053 47 I CA 1.722 62.989 61.300 -0.056 0.000 1.313 47 I CB -1.818 36.158 38.000 -0.041 0.000 1.039 47 I HN 0.535 nan 8.210 nan 0.000 0.396 48 N N 0.653 119.340 118.700 -0.022 0.000 2.122 48 N HA -0.300 4.440 4.740 -0.000 0.000 0.199 48 N C 1.799 177.315 175.510 0.010 0.000 1.007 48 N CA 1.941 54.991 53.050 0.000 0.000 0.892 48 N CB 0.105 38.595 38.487 0.006 0.000 1.050 48 N HN 0.415 nan 8.380 nan 0.000 0.468 49 A N 0.914 123.723 122.820 -0.018 0.000 1.829 49 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 49 A C 1.977 179.523 177.584 -0.064 0.000 1.207 49 A CA 2.183 54.196 52.037 -0.040 0.000 0.622 49 A CB -1.211 17.735 19.000 -0.091 0.000 0.846 49 A HN 0.352 nan 8.150 nan 0.000 0.447 50 V N -0.104 119.689 119.914 -0.201 0.000 3.451 50 V HA 0.055 4.175 4.120 -0.000 0.000 0.332 50 V C 1.679 177.589 176.094 -0.305 0.000 1.198 50 V CA 0.947 63.023 62.300 -0.374 0.000 1.317 50 V CB -1.841 29.753 31.823 -0.381 0.000 1.117 50 V HN 0.671 nan 8.190 nan 0.000 0.421 51 S N 2.203 117.874 115.700 -0.049 0.000 2.359 51 S HA -0.297 4.173 4.470 -0.000 0.000 0.223 51 S C 1.573 176.178 174.600 0.009 0.000 1.039 51 S CA 1.758 59.962 58.200 0.008 0.000 1.042 51 S CB -1.248 62.004 63.200 0.087 0.000 0.915 51 S HN 0.972 nan 8.310 nan 0.000 0.439 52 F N 0.144 120.073 119.950 -0.035 0.000 2.724 52 F HA 0.442 4.969 4.527 -0.000 0.000 0.297 52 F C 1.434 177.224 175.800 -0.017 0.000 1.200 52 F CA -0.183 57.807 58.000 -0.017 0.000 1.468 52 F CB -0.763 38.235 39.000 -0.004 0.000 1.116 52 F HN 0.151 nan 8.300 nan 0.000 0.599 53 M N 1.270 120.530 119.600 -0.567 0.000 2.625 53 M HA 0.298 4.778 4.480 -0.000 0.000 0.396 53 M C -1.175 174.969 176.300 -0.260 0.000 1.174 53 M CA -0.249 54.760 55.300 -0.484 0.000 0.898 53 M CB 1.446 33.607 32.600 -0.732 0.000 1.450 53 M HN -0.002 nan 8.290 nan 0.000 0.522 54 V N -2.810 117.002 119.914 -0.169 0.000 2.969 54 V HA 0.547 4.667 4.120 -0.000 0.000 0.304 54 V C -1.123 174.936 176.094 -0.060 0.000 1.192 54 V CA -0.924 61.311 62.300 -0.107 0.000 0.962 54 V CB 2.173 33.930 31.823 -0.110 0.000 1.045 54 V HN 0.181 nan 8.190 nan 0.000 0.428 55 K N 2.815 123.189 120.400 -0.043 0.000 2.484 55 K HA 0.648 4.968 4.320 -0.000 0.000 0.226 55 K C -0.609 175.978 176.600 -0.022 0.000 1.031 55 K CA -0.468 55.804 56.287 -0.024 0.000 1.026 55 K CB 1.590 34.080 32.500 -0.016 0.000 1.412 55 K HN 0.754 nan 8.250 nan 0.000 0.492 56 V N 1.937 121.839 119.914 -0.021 0.000 2.963 56 V HA 0.152 4.272 4.120 -0.000 0.000 0.306 56 V C 0.390 176.477 176.094 -0.012 0.000 1.077 56 V CA -0.059 62.229 62.300 -0.019 0.000 1.124 56 V CB 0.923 32.736 31.823 -0.018 0.000 0.987 56 V HN 0.591 nan 8.190 nan 0.000 0.487 57 E N 1.493 121.686 120.200 -0.011 0.000 2.308 57 E HA 0.582 4.932 4.350 -0.000 0.000 0.275 57 E C -0.987 175.609 176.600 -0.007 0.000 0.890 57 E CA -0.623 55.773 56.400 -0.007 0.000 0.754 57 E CB 2.571 32.268 29.700 -0.005 0.000 1.207 57 E HN 0.795 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 -0.004 0.000 0.812 58 E HN 0.000 nan 8.360 nan 0.000 0.440