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 1vs8_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 -0.003 0.000 1.274 1 A CA 0.000 52.038 52.037 0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 0.001 0.000 0.831 2 K N -1.931 118.464 120.400 -0.007 0.000 1.998 2 K HA 0.799 5.119 4.320 -0.000 0.000 0.250 2 K C -1.038 175.552 176.600 -0.016 0.000 0.935 2 K CA 0.043 56.321 56.287 -0.016 0.000 0.795 2 K CB 1.633 34.120 32.500 -0.021 0.000 1.581 2 K HN 0.945 nan 8.250 nan 0.000 0.493 3 T N -0.430 114.110 114.554 -0.023 0.000 2.726 3 T HA 0.204 4.554 4.350 -0.000 0.000 0.314 3 T C -1.643 173.041 174.700 -0.026 0.000 1.836 3 T CA -0.755 61.333 62.100 -0.020 0.000 0.999 3 T CB 0.601 69.459 68.868 -0.017 0.000 1.800 3 T HN 0.519 nan 8.240 nan 0.000 0.507 4 I N 2.434 122.991 120.570 -0.021 0.000 2.872 4 I HA 0.275 4.445 4.170 -0.000 0.000 0.291 4 I C -0.143 175.956 176.117 -0.029 0.000 1.216 4 I CA 0.524 61.810 61.300 -0.024 0.000 1.424 4 I CB 0.064 38.054 38.000 -0.017 0.000 1.351 4 I HN 0.901 nan 8.210 nan 0.000 0.592 5 K N 6.941 127.320 120.400 -0.035 0.000 4.823 5 K HA -0.139 4.181 4.320 -0.000 0.000 0.357 5 K C -0.510 176.060 176.600 -0.049 0.000 1.055 5 K CA 0.864 57.128 56.287 -0.039 0.000 1.110 5 K CB -1.357 31.125 32.500 -0.029 0.000 1.617 5 K HN 0.669 nan 8.250 nan 0.000 0.424 6 I N -1.688 118.841 120.570 -0.068 0.000 2.864 6 I HA 0.127 4.297 4.170 -0.000 0.000 0.328 6 I C 0.243 176.295 176.117 -0.108 0.000 1.436 6 I CA -0.744 60.507 61.300 -0.082 0.000 0.821 6 I CB 1.136 39.084 38.000 -0.087 0.000 2.121 6 I HN 0.226 nan 8.210 nan 0.000 0.582 7 T N -0.976 113.524 114.554 -0.089 0.000 2.799 7 T HA 0.126 4.476 4.350 -0.000 0.000 0.296 7 T C 0.083 174.733 174.700 -0.084 0.000 0.947 7 T CA -0.106 61.941 62.100 -0.089 0.000 1.141 7 T CB 1.285 70.115 68.868 -0.063 0.000 0.891 7 T HN 0.608 nan 8.240 nan 0.000 0.533 8 Q N 3.616 123.365 119.800 -0.085 0.000 2.286 8 Q HA 0.154 4.494 4.340 -0.000 0.000 0.267 8 Q C 0.643 176.602 176.000 -0.069 0.000 1.028 8 Q CA -0.440 55.321 55.803 -0.070 0.000 0.901 8 Q CB 0.650 29.360 28.738 -0.045 0.000 1.183 8 Q HN 0.959 nan 8.270 nan 0.000 0.392 9 T N 1.817 116.313 114.554 -0.097 0.000 2.701 9 T HA 0.219 4.569 4.350 -0.000 0.000 0.303 9 T C 0.688 175.328 174.700 -0.100 0.000 1.030 9 T CA -0.608 61.422 62.100 -0.116 0.000 1.010 9 T CB 0.732 69.486 68.868 -0.190 0.000 1.007 9 T HN 0.583 nan 8.240 nan 0.000 0.532 10 R N 0.352 120.794 120.500 -0.097 0.000 2.980 10 R HA 0.296 4.636 4.340 -0.000 0.000 0.285 10 R C 0.624 176.883 176.300 -0.068 0.000 1.072 10 R CA 0.686 56.747 56.100 -0.066 0.000 1.203 10 R CB -0.321 29.945 30.300 -0.055 0.000 1.163 10 R HN 1.033 nan 8.270 nan 0.000 0.545 11 S N -2.441 113.241 115.700 -0.030 0.000 3.327 11 S HA -0.069 4.401 4.470 -0.000 0.000 0.844 11 S C -0.284 174.322 174.600 0.009 0.000 1.110 11 S CA 0.537 58.736 58.200 -0.003 0.000 1.105 11 S CB -0.773 62.427 63.200 -0.001 0.000 0.752 11 S HN 0.953 nan 8.310 nan 0.000 0.279 12 A N 2.141 124.980 122.820 0.031 0.000 1.608 12 A HA 0.279 4.599 4.320 -0.000 0.000 0.188 12 A C 0.277 177.890 177.584 0.049 0.000 2.043 12 A CA 0.459 52.519 52.037 0.038 0.000 1.646 12 A CB -0.480 18.537 19.000 0.028 0.000 1.588 12 A HN 2.086 nan 8.150 nan 0.000 0.277 13 I N -0.872 119.723 120.570 0.041 0.000 2.472 13 I HA 0.662 4.832 4.170 -0.000 0.000 0.290 13 I C 1.028 177.174 176.117 0.049 0.000 1.016 13 I CA 0.977 62.301 61.300 0.040 0.000 1.348 13 I CB -0.014 38.003 38.000 0.029 0.000 1.417 13 I HN 1.454 nan 8.210 nan 0.000 0.521 14 G N 5.382 114.209 108.800 0.046 0.000 2.258 14 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.233 14 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.233 14 G C 0.570 175.509 174.900 0.064 0.000 1.006 14 G CA -0.268 44.861 45.100 0.049 0.000 0.620 14 G HN 0.731 nan 8.290 nan 0.000 0.511 15 R N 0.667 121.222 120.500 0.092 0.000 2.734 15 R HA 0.385 4.725 4.340 -0.000 0.000 0.266 15 R C 1.312 177.651 176.300 0.065 0.000 1.044 15 R CA -0.345 55.841 56.100 0.144 0.000 1.128 15 R CB -0.084 30.336 30.300 0.199 0.000 1.010 15 R HN 0.445 nan 8.270 nan 0.000 0.461 16 L N 3.816 125.023 121.223 -0.026 0.000 2.506 16 L HA -0.018 4.322 4.340 -0.000 0.000 0.281 16 L C -1.063 175.742 176.870 -0.109 0.000 1.228 16 L CA -1.088 53.639 54.840 -0.188 0.000 0.850 16 L CB -0.118 41.615 42.059 -0.543 0.000 1.110 16 L HN 0.310 nan 8.230 nan 0.000 0.496 17 P HA -0.180 nan 4.420 nan 0.000 0.217 17 P C 0.836 178.123 177.300 -0.022 0.000 1.148 17 P CA 1.318 64.399 63.100 -0.032 0.000 0.828 17 P CB 0.206 31.887 31.700 -0.032 0.000 0.783 18 K N -2.133 118.226 120.400 -0.068 0.000 2.103 18 K HA -0.095 4.225 4.320 -0.000 0.000 0.204 18 K C 2.059 178.710 176.600 0.085 0.000 1.052 18 K CA 1.187 57.462 56.287 -0.020 0.000 0.945 18 K CB -1.081 31.384 32.500 -0.057 0.000 0.722 18 K HN 0.256 nan 8.250 nan 0.000 0.443 19 H N 1.746 120.830 119.070 0.022 0.000 2.253 19 H HA -0.086 4.470 4.556 -0.000 0.000 0.299 19 H C 1.741 177.085 175.328 0.027 0.000 1.064 19 H CA 1.913 57.978 56.048 0.029 0.000 1.264 19 H CB -0.570 29.216 29.762 0.040 0.000 1.371 19 H HN 0.257 nan 8.280 nan 0.000 0.493 20 K N 0.711 121.215 120.400 0.174 0.000 2.286 20 K HA -0.054 4.266 4.320 -0.000 0.000 0.203 20 K C 2.279 178.921 176.600 0.070 0.000 1.045 20 K CA 1.328 57.673 56.287 0.097 0.000 0.935 20 K CB -0.232 32.312 32.500 0.073 0.000 0.737 20 K HN 0.201 nan 8.250 nan 0.000 0.460 21 A N 2.045 124.906 122.820 0.069 0.000 1.898 21 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 21 A C 2.459 180.073 177.584 0.049 0.000 1.181 21 A CA 1.990 54.056 52.037 0.049 0.000 0.620 21 A CB -1.175 17.848 19.000 0.039 0.000 0.819 21 A HN 0.592 nan 8.150 nan 0.000 0.442 22 T N -2.127 112.466 114.554 0.064 0.000 2.915 22 T HA -0.007 4.343 4.350 -0.000 0.000 0.269 22 T C 1.635 176.358 174.700 0.038 0.000 1.071 22 T CA 1.021 63.152 62.100 0.051 0.000 1.132 22 T CB -0.380 68.525 68.868 0.060 0.000 0.878 22 T HN 0.176 nan 8.240 nan 0.000 0.479 23 L N 0.236 121.485 121.223 0.044 0.000 2.549 23 L HA 0.108 4.448 4.340 -0.000 0.000 0.230 23 L C 2.324 179.216 176.870 0.036 0.000 1.162 23 L CA 1.024 55.885 54.840 0.035 0.000 0.834 23 L CB -0.837 41.246 42.059 0.041 0.000 0.947 23 L HN 0.437 nan 8.230 nan 0.000 0.452 24 L N -1.025 120.219 121.223 0.035 0.000 2.202 24 L HA 0.008 4.348 4.340 -0.000 0.000 0.205 24 L C 2.452 179.339 176.870 0.028 0.000 1.083 24 L CA 0.886 55.745 54.840 0.032 0.000 0.790 24 L CB -0.657 41.419 42.059 0.028 0.000 0.942 24 L HN 0.271 nan 8.230 nan 0.000 0.452 25 G N 0.922 109.736 108.800 0.024 0.000 2.516 25 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.221 25 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.221 25 G C 0.718 175.628 174.900 0.017 0.000 1.107 25 G CA 0.439 45.551 45.100 0.019 0.000 0.747 25 G HN 0.278 nan 8.290 nan 0.000 0.567 26 L N -2.057 119.177 121.223 0.018 0.000 2.362 26 L HA 0.623 4.963 4.340 -0.000 0.000 0.271 26 L C 1.493 178.386 176.870 0.037 0.000 1.002 26 L CA -0.851 53.997 54.840 0.013 0.000 0.818 26 L CB 1.745 43.799 42.059 -0.007 0.000 1.298 26 L HN -0.053 nan 8.230 nan 0.000 0.420 27 G N 1.497 110.331 108.800 0.056 0.000 2.564 27 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.216 27 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.216 27 G C 0.696 175.737 174.900 0.234 0.000 1.124 27 G CA -0.049 45.138 45.100 0.144 0.000 0.764 27 G HN 0.407 nan 8.290 nan 0.000 0.550 28 L N 1.255 122.529 121.223 0.085 0.000 2.806 28 L HA 0.018 4.358 4.340 -0.000 0.000 0.282 28 L C 0.418 177.391 176.870 0.172 0.000 1.166 28 L CA 0.825 55.708 54.840 0.070 0.000 0.969 28 L CB -0.190 41.867 42.059 -0.003 0.000 1.304 28 L HN 0.115 nan 8.230 nan 0.000 0.474 29 R N 3.947 124.651 120.500 0.340 0.000 2.764 29 R HA 0.598 4.938 4.340 -0.000 0.000 0.270 29 R C -0.348 176.051 176.300 0.166 0.000 1.014 29 R CA -1.039 55.167 56.100 0.176 0.000 0.904 29 R CB 1.661 32.002 30.300 0.068 0.000 1.236 29 R HN 0.535 nan 8.270 nan 0.000 0.466 30 R N -0.235 120.307 120.500 0.071 0.000 3.773 30 R HA -0.214 4.126 4.340 -0.000 0.000 0.514 30 R C 1.024 177.360 176.300 0.061 0.000 0.241 30 R CA 0.893 57.024 56.100 0.052 0.000 1.604 30 R CB -1.408 28.917 30.300 0.041 0.000 1.012 30 R HN 0.607 nan 8.270 nan 0.000 0.561 31 I N -0.428 120.168 120.570 0.043 0.000 3.025 31 I HA 0.036 4.206 4.170 -0.000 0.000 0.236 31 I C 2.396 178.529 176.117 0.026 0.000 1.063 31 I CA 1.807 63.119 61.300 0.021 0.000 1.476 31 I CB -1.762 36.239 38.000 0.002 0.000 1.331 31 I HN 0.808 nan 8.210 nan 0.000 0.457 32 G N 0.931 109.750 108.800 0.031 0.000 2.485 32 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.221 32 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.221 32 G C 0.951 175.886 174.900 0.059 0.000 1.115 32 G CA 0.456 45.574 45.100 0.030 0.000 0.751 32 G HN 0.558 nan 8.290 nan 0.000 0.567 33 H N 0.413 119.474 119.070 -0.015 0.000 3.064 33 H HA 0.235 4.791 4.556 -0.000 0.000 0.329 33 H C -0.536 174.783 175.328 -0.014 0.000 1.020 33 H CA 1.070 57.110 56.048 -0.013 0.000 1.402 33 H CB 0.428 30.184 29.762 -0.010 0.000 1.379 33 H HN 0.134 nan 8.280 nan 0.000 0.594 34 T N 4.181 118.483 114.554 -0.420 0.000 2.894 34 T HA 0.502 4.852 4.350 -0.000 0.000 0.309 34 T C -0.894 173.589 174.700 -0.363 0.000 1.208 34 T CA -0.390 61.471 62.100 -0.398 0.000 1.016 34 T CB 1.114 69.886 68.868 -0.159 0.000 1.192 34 T HN 0.439 nan 8.240 nan 0.000 0.491 35 V N 1.891 121.643 119.914 -0.270 0.000 3.856 35 V HA 0.831 4.951 4.120 -0.000 0.000 0.302 35 V C -0.439 175.614 176.094 -0.069 0.000 1.389 35 V CA -0.898 61.327 62.300 -0.124 0.000 0.964 35 V CB 1.564 33.335 31.823 -0.087 0.000 1.227 35 V HN 1.009 nan 8.190 nan 0.000 0.474 36 E N -0.712 119.466 120.200 -0.036 0.000 2.401 36 E HA 0.654 5.004 4.350 -0.000 0.000 0.280 36 E C -1.481 175.112 176.600 -0.012 0.000 1.039 36 E CA -0.561 55.825 56.400 -0.024 0.000 0.814 36 E CB 2.360 32.050 29.700 -0.017 0.000 1.275 36 E HN 0.612 nan 8.360 nan 0.000 0.448 37 R N 0.614 121.108 120.500 -0.011 0.000 4.260 37 R HA 0.142 4.482 4.340 -0.000 0.000 0.253 37 R C -1.329 174.968 176.300 -0.006 0.000 0.912 37 R CA -0.617 55.479 56.100 -0.005 0.000 0.692 37 R CB -0.291 30.007 30.300 -0.003 0.000 1.939 37 R HN 0.575 nan 8.270 nan 0.000 0.387 38 E N 1.470 121.668 120.200 -0.004 0.000 2.289 38 E HA 0.110 4.460 4.350 -0.000 0.000 0.278 38 E C -0.488 176.110 176.600 -0.005 0.000 1.032 38 E CA 0.179 56.578 56.400 -0.003 0.000 0.854 38 E CB 0.524 30.223 29.700 -0.001 0.000 1.046 38 E HN 0.313 nan 8.360 nan 0.000 0.409 39 D N 2.166 122.563 120.400 -0.005 0.000 3.008 39 D HA -0.034 4.606 4.640 -0.000 0.000 0.242 39 D C -0.242 176.056 176.300 -0.003 0.000 1.222 39 D CA 0.021 54.018 54.000 -0.006 0.000 0.883 39 D CB -0.084 40.713 40.800 -0.006 0.000 1.110 39 D HN 0.323 nan 8.370 nan 0.000 0.455 40 T N -0.867 113.685 114.554 -0.002 0.000 2.860 40 T HA 0.137 4.487 4.350 -0.000 0.000 0.299 40 T C -1.425 173.275 174.700 -0.000 0.000 1.045 40 T CA -1.559 60.541 62.100 -0.001 0.000 1.071 40 T CB 1.320 70.188 68.868 0.000 0.000 0.985 40 T HN -0.073 nan 8.240 nan 0.000 0.537 41 P HA -0.079 nan 4.420 nan 0.000 0.217 41 P C 1.219 178.521 177.300 0.003 0.000 1.148 41 P CA 1.461 64.562 63.100 0.002 0.000 0.828 41 P CB -0.108 31.594 31.700 0.002 0.000 0.783 42 A N -0.011 122.811 122.820 0.003 0.000 1.825 42 A HA -0.179 4.141 4.320 -0.000 0.000 0.214 42 A C 2.163 179.749 177.584 0.004 0.000 1.206 42 A CA 1.432 53.472 52.037 0.005 0.000 0.609 42 A CB -1.701 17.302 19.000 0.005 0.000 0.851 42 A HN 0.119 nan 8.150 nan 0.000 0.445 43 I N -0.256 120.315 120.570 0.002 0.000 2.361 43 I HA -0.217 3.953 4.170 -0.000 0.000 0.251 43 I C 2.369 178.484 176.117 -0.003 0.000 1.133 43 I CA 2.073 63.373 61.300 -0.001 0.000 1.413 43 I CB -0.738 37.260 38.000 -0.004 0.000 1.073 43 I HN 0.445 nan 8.210 nan 0.000 0.424 44 R N 0.780 121.279 120.500 -0.002 0.000 2.139 44 R HA -0.141 4.199 4.340 -0.000 0.000 0.243 44 R C 2.160 178.460 176.300 -0.001 0.000 1.145 44 R CA 1.881 57.979 56.100 -0.003 0.000 0.976 44 R CB -0.628 29.671 30.300 -0.002 0.000 0.866 44 R HN 0.473 nan 8.270 nan 0.000 0.449 45 G N -0.746 108.055 108.800 0.002 0.000 2.656 45 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.211 45 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.211 45 G C 1.323 176.227 174.900 0.006 0.000 1.137 45 G CA 0.262 45.365 45.100 0.005 0.000 0.802 45 G HN 0.300 nan 8.290 nan 0.000 0.527 46 M N 0.413 120.016 119.600 0.005 0.000 2.149 46 M HA 0.014 4.494 4.480 -0.000 0.000 0.261 46 M C 2.228 178.527 176.300 -0.001 0.000 1.064 46 M CA 1.451 56.755 55.300 0.007 0.000 1.102 46 M CB -0.220 32.383 32.600 0.006 0.000 1.369 46 M HN 0.240 nan 8.290 nan 0.000 0.408 47 I N -0.090 120.476 120.570 -0.007 0.000 2.233 47 I HA -0.291 3.879 4.170 -0.000 0.000 0.243 47 I C 1.787 177.897 176.117 -0.012 0.000 1.093 47 I CA 0.887 62.179 61.300 -0.014 0.000 1.380 47 I CB -0.855 37.136 38.000 -0.016 0.000 1.067 47 I HN 0.327 nan 8.210 nan 0.000 0.413 48 N N 1.482 120.180 118.700 -0.004 0.000 2.258 48 N HA -0.177 4.563 4.740 -0.000 0.000 0.187 48 N C 1.824 177.334 175.510 -0.001 0.000 1.012 48 N CA 1.603 54.653 53.050 0.001 0.000 0.870 48 N CB -0.294 38.197 38.487 0.005 0.000 0.977 48 N HN 0.411 nan 8.380 nan 0.000 0.434 49 A N 0.603 123.421 122.820 -0.003 0.000 1.854 49 A HA -0.010 4.310 4.320 -0.000 0.000 0.214 49 A C 1.886 179.424 177.584 -0.077 0.000 1.192 49 A CA 0.975 53.010 52.037 -0.004 0.000 0.611 49 A CB -0.334 18.681 19.000 0.026 0.000 0.832 49 A HN 0.112 nan 8.150 nan 0.000 0.442 50 V N 0.840 120.706 119.914 -0.080 0.000 3.337 50 V HA 0.042 4.162 4.120 -0.000 0.000 0.343 50 V C 1.858 177.922 176.094 -0.050 0.000 1.302 50 V CA 0.890 63.116 62.300 -0.124 0.000 1.268 50 V CB -0.648 31.124 31.823 -0.084 0.000 1.185 50 V HN 0.584 nan 8.190 nan 0.000 0.447 51 S N 0.475 116.165 115.700 -0.016 0.000 2.512 51 S HA -0.211 4.259 4.470 -0.000 0.000 0.253 51 S C 1.533 176.189 174.600 0.094 0.000 0.984 51 S CA 1.734 59.949 58.200 0.025 0.000 0.962 51 S CB -0.321 62.897 63.200 0.031 0.000 0.747 51 S HN 0.708 nan 8.310 nan 0.000 0.525 52 F N 1.587 121.485 119.950 -0.087 0.000 2.419 52 F HA 0.341 4.868 4.527 0.000 0.000 0.283 52 F C 1.675 177.441 175.800 -0.057 0.000 1.044 52 F CA 0.559 58.520 58.000 -0.066 0.000 1.376 52 F CB -0.134 38.826 39.000 -0.068 0.000 1.131 52 F HN 0.188 nan 8.300 nan 0.000 0.585 53 M N 0.783 120.286 119.600 -0.161 0.000 2.494 53 M HA 0.323 4.803 4.480 -0.000 0.000 0.232 53 M C -0.493 175.711 176.300 -0.160 0.000 1.137 53 M CA 0.299 55.456 55.300 -0.239 0.000 1.012 53 M CB -1.018 31.514 32.600 -0.113 0.000 1.567 53 M HN -0.141 nan 8.290 nan 0.000 0.486 54 V N 1.287 121.127 119.914 -0.123 0.000 2.760 54 V HA 0.568 4.688 4.120 -0.000 0.000 0.309 54 V C -0.455 175.592 176.094 -0.078 0.000 1.077 54 V CA -0.884 61.361 62.300 -0.091 0.000 0.910 54 V CB 2.926 34.710 31.823 -0.066 0.000 1.008 54 V HN 0.104 nan 8.190 nan 0.000 0.424 55 K N 2.306 122.662 120.400 -0.073 0.000 2.427 55 K HA 0.577 4.897 4.320 -0.000 0.000 0.252 55 K C 0.248 176.819 176.600 -0.049 0.000 0.931 55 K CA -0.412 55.841 56.287 -0.058 0.000 0.793 55 K CB 2.328 34.791 32.500 -0.062 0.000 1.211 55 K HN 0.539 nan 8.250 nan 0.000 0.426 56 V N -1.176 118.715 119.914 -0.038 0.000 3.484 56 V HA 0.125 4.245 4.120 -0.000 0.000 0.252 56 V C 0.283 176.361 176.094 -0.027 0.000 1.282 56 V CA 0.028 62.307 62.300 -0.034 0.000 1.104 56 V CB -0.139 31.667 31.823 -0.028 0.000 0.868 56 V HN 0.673 nan 8.190 nan 0.000 0.457 57 E N 2.069 122.255 120.200 -0.024 0.000 1.936 57 E HA 0.452 4.802 4.350 -0.000 0.000 0.267 57 E C -0.193 176.395 176.600 -0.020 0.000 1.076 57 E CA -0.358 56.031 56.400 -0.019 0.000 0.870 57 E CB 0.105 29.797 29.700 -0.014 0.000 1.093 57 E HN 0.618 nan 8.360 nan 0.000 0.411 58 E N 0.000 120.188 120.200 -0.021 0.000 2.725 58 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 58 E CA 0.000 56.388 56.400 -0.021 0.000 0.976 58 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 58 E HN 0.000 nan 8.360 nan 0.000 0.440