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 2qoz_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 0.000 177.584 177.584 0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 K N 0.072 120.472 120.400 0.000 0.000 2.118 2 K HA 0.206 4.526 4.320 0.000 0.000 0.204 2 K C 1.423 178.024 176.600 0.000 0.000 1.049 2 K CA 2.253 58.540 56.287 0.000 0.000 1.016 2 K CB -1.068 31.432 32.500 0.000 0.000 1.204 2 K HN 0.853 nan 8.250 nan 0.000 0.456 3 T N -2.322 112.232 114.554 0.000 0.000 3.254 3 T HA 0.250 4.600 4.350 0.000 0.000 0.267 3 T C 0.081 174.780 174.700 -0.001 0.000 0.946 3 T CA -0.141 61.959 62.100 0.001 0.000 0.991 3 T CB 0.178 69.048 68.868 0.002 0.000 1.205 3 T HN 0.309 nan 8.240 nan 0.000 0.494 4 I N 2.000 122.569 120.570 -0.001 0.000 8.714 4 I HA -0.134 4.036 4.170 0.000 0.000 0.126 4 I C -0.956 175.159 176.117 -0.004 0.000 1.854 4 I CA 0.144 61.442 61.300 -0.004 0.000 2.050 4 I CB -1.267 36.730 38.000 -0.006 0.000 3.870 4 I HN 0.478 nan 8.210 nan 0.000 0.173 5 K N 6.624 127.022 120.400 -0.003 0.000 2.206 5 K HA 0.821 5.141 4.320 0.000 0.000 0.264 5 K C 0.012 176.607 176.600 -0.008 0.000 0.967 5 K CA -0.697 55.589 56.287 -0.001 0.000 0.844 5 K CB 2.009 34.511 32.500 0.004 0.000 1.099 5 K HN 0.375 nan 8.250 nan 0.000 0.441 6 I N 0.540 121.102 120.570 -0.013 0.000 3.100 6 I HA 0.571 4.741 4.170 0.000 0.000 0.312 6 I C -0.189 175.915 176.117 -0.022 0.000 1.063 6 I CA -0.848 60.434 61.300 -0.030 0.000 1.031 6 I CB 1.709 39.676 38.000 -0.055 0.000 1.243 6 I HN 0.532 nan 8.210 nan 0.000 0.483 7 T N 0.893 115.423 114.554 -0.041 0.000 3.435 7 T HA 0.135 4.485 4.350 0.000 0.000 0.344 7 T C 0.346 175.010 174.700 -0.060 0.000 1.211 7 T CA -0.439 61.645 62.100 -0.028 0.000 1.104 7 T CB 2.295 71.154 68.868 -0.014 0.000 1.196 7 T HN 0.577 nan 8.240 nan 0.000 0.471 8 Q N 2.206 121.972 119.800 -0.056 0.000 1.998 8 Q HA -0.211 4.129 4.340 0.000 0.000 0.209 8 Q C 1.417 177.357 176.000 -0.100 0.000 1.002 8 Q CA 3.372 59.125 55.803 -0.084 0.000 0.858 8 Q CB -0.441 28.268 28.738 -0.048 0.000 0.932 8 Q HN 1.049 nan 8.270 nan 0.000 0.416 9 T N -2.634 111.882 114.554 -0.064 0.000 13.332 9 T HA -0.271 4.079 4.350 0.000 0.000 0.417 9 T C 0.028 174.691 174.700 -0.063 0.000 1.456 9 T CA 1.586 63.649 62.100 -0.063 0.000 2.379 9 T CB -0.858 67.960 68.868 -0.084 0.000 2.783 9 T HN 0.404 nan 8.240 nan 0.000 0.576 10 R N 1.307 121.748 120.500 -0.099 0.000 2.670 10 R HA 0.643 4.983 4.340 0.000 0.000 0.289 10 R C -0.159 176.096 176.300 -0.074 0.000 0.965 10 R CA -0.260 55.793 56.100 -0.079 0.000 0.899 10 R CB 1.947 32.193 30.300 -0.089 0.000 1.173 10 R HN 0.386 nan 8.270 nan 0.000 0.456 11 S N 1.092 116.773 115.700 -0.033 0.000 2.552 11 S HA 0.086 4.556 4.470 0.000 0.000 0.289 11 S C 0.253 174.844 174.600 -0.015 0.000 1.304 11 S CA -0.294 57.895 58.200 -0.018 0.000 1.063 11 S CB 0.523 63.724 63.200 0.002 0.000 0.848 11 S HN 0.670 nan 8.310 nan 0.000 0.499 12 A N 6.036 128.849 122.820 -0.012 0.000 3.175 12 A HA 0.456 4.776 4.320 0.000 0.000 0.289 12 A C 0.833 178.436 177.584 0.031 0.000 1.429 12 A CA -0.569 51.473 52.037 0.007 0.000 1.155 12 A CB -0.510 18.485 19.000 -0.010 0.000 1.169 12 A HN 0.927 nan 8.150 nan 0.000 0.574 13 I N -0.352 120.242 120.570 0.039 0.000 2.685 13 I HA 0.039 4.209 4.170 0.000 0.000 0.251 13 I C 2.342 178.489 176.117 0.050 0.000 1.102 13 I CA 1.229 62.552 61.300 0.038 0.000 1.442 13 I CB 0.086 38.104 38.000 0.031 0.000 1.194 13 I HN 0.552 nan 8.210 nan 0.000 0.448 14 G N 0.486 109.324 108.800 0.063 0.000 2.939 14 G HA2 0.019 3.979 3.960 0.000 0.000 0.210 14 G HA3 0.019 3.979 3.960 0.000 0.000 0.210 14 G C 0.558 175.516 174.900 0.097 0.000 1.160 14 G CA -0.288 44.852 45.100 0.067 0.000 0.770 14 G HN 0.099 nan 8.290 nan 0.000 0.543 15 R N 0.580 121.167 120.500 0.144 0.000 2.638 15 R HA 0.136 4.476 4.340 0.000 0.000 0.268 15 R C 0.628 177.021 176.300 0.156 0.000 1.006 15 R CA -0.236 56.012 56.100 0.245 0.000 1.088 15 R CB 0.165 30.649 30.300 0.306 0.000 0.950 15 R HN -0.011 nan 8.270 nan 0.000 0.419 16 L N 4.989 126.264 121.223 0.086 0.000 2.516 16 L HA -0.020 4.320 4.340 0.000 0.000 0.288 16 L C -1.104 175.732 176.870 -0.056 0.000 1.246 16 L CA -0.982 53.801 54.840 -0.096 0.000 0.844 16 L CB -0.158 41.695 42.059 -0.343 0.000 1.106 16 L HN 0.506 nan 8.230 nan 0.000 0.509 17 P HA -0.143 nan 4.420 nan 0.000 0.215 17 P C 1.245 178.537 177.300 -0.013 0.000 1.153 17 P CA 1.210 64.301 63.100 -0.016 0.000 0.853 17 P CB 0.223 31.910 31.700 -0.022 0.000 0.788 18 K N -1.431 118.928 120.400 -0.070 0.000 2.360 18 K HA -0.143 4.177 4.320 0.000 0.000 0.201 18 K C 1.790 178.430 176.600 0.067 0.000 1.046 18 K CA 1.235 57.499 56.287 -0.039 0.000 0.945 18 K CB -0.568 31.877 32.500 -0.092 0.000 0.750 18 K HN 0.361 nan 8.250 nan 0.000 0.464 19 H N 0.747 119.844 119.070 0.045 0.000 2.287 19 H HA 0.089 4.645 4.556 0.000 0.000 0.309 19 H C 1.822 177.165 175.328 0.026 0.000 1.059 19 H CA 0.928 57.011 56.048 0.058 0.000 1.357 19 H CB -0.098 29.728 29.762 0.106 0.000 1.409 19 H HN 0.057 nan 8.280 nan 0.000 0.515 20 K N 0.777 121.277 120.400 0.168 0.000 2.228 20 K HA -0.139 4.181 4.320 0.000 0.000 0.205 20 K C 2.197 178.827 176.600 0.050 0.000 1.045 20 K CA 1.062 57.395 56.287 0.078 0.000 0.931 20 K CB -0.062 32.473 32.500 0.058 0.000 0.727 20 K HN 0.183 nan 8.250 nan 0.000 0.458 21 A N 1.464 124.319 122.820 0.058 0.000 1.855 21 A HA -0.188 4.132 4.320 0.000 0.000 0.215 21 A C 2.430 180.034 177.584 0.033 0.000 1.191 21 A CA 2.253 54.312 52.037 0.037 0.000 0.613 21 A CB -1.186 17.834 19.000 0.033 0.000 0.829 21 A HN 0.499 nan 8.150 nan 0.000 0.442 22 T N -2.020 112.566 114.554 0.054 0.000 2.746 22 T HA -0.106 4.244 4.350 0.000 0.000 0.267 22 T C 1.826 176.528 174.700 0.002 0.000 1.039 22 T CA 1.329 63.450 62.100 0.035 0.000 1.142 22 T CB -0.485 68.417 68.868 0.058 0.000 0.866 22 T HN 0.126 nan 8.240 nan 0.000 0.444 23 L N 0.499 121.722 121.223 0.001 0.000 2.081 23 L HA -0.031 4.309 4.340 0.000 0.000 0.212 23 L C 2.541 179.386 176.870 -0.042 0.000 1.080 23 L CA 1.718 56.537 54.840 -0.036 0.000 0.754 23 L CB -1.193 40.850 42.059 -0.026 0.000 0.893 23 L HN 0.409 nan 8.230 nan 0.000 0.433 24 L N 0.160 121.372 121.223 -0.018 0.000 1.976 24 L HA -0.050 4.290 4.340 0.000 0.000 0.209 24 L C 2.425 179.281 176.870 -0.025 0.000 1.071 24 L CA 2.271 57.100 54.840 -0.018 0.000 0.746 24 L CB -1.325 40.733 42.059 -0.002 0.000 0.890 24 L HN 0.183 nan 8.230 nan 0.000 0.432 25 G N -0.224 108.567 108.800 -0.016 0.000 2.485 25 G HA2 -0.235 3.725 3.960 0.000 0.000 0.221 25 G HA3 -0.235 3.725 3.960 0.000 0.000 0.221 25 G C 1.518 176.400 174.900 -0.031 0.000 1.115 25 G CA 1.146 46.236 45.100 -0.016 0.000 0.751 25 G HN 0.453 nan 8.290 nan 0.000 0.567 26 L N 0.272 121.465 121.223 -0.050 0.000 2.591 26 L HA 0.206 4.546 4.340 0.000 0.000 0.228 26 L C 2.199 179.002 176.870 -0.112 0.000 1.133 26 L CA 0.387 55.183 54.840 -0.074 0.000 0.880 26 L CB -0.167 41.839 42.059 -0.088 0.000 1.033 26 L HN 0.380 nan 8.230 nan 0.000 0.450 27 G N 0.863 109.604 108.800 -0.098 0.000 2.175 27 G HA2 -0.317 3.643 3.960 0.000 0.000 0.265 27 G HA3 -0.317 3.643 3.960 0.000 0.000 0.265 27 G C 0.349 175.081 174.900 -0.280 0.000 0.979 27 G CA 0.030 45.062 45.100 -0.113 0.000 0.663 27 G HN 0.309 nan 8.290 nan 0.000 0.533 28 L N 0.314 121.343 121.223 -0.324 0.000 2.456 28 L HA 0.355 4.695 4.340 0.000 0.000 0.277 28 L C 1.761 178.493 176.870 -0.231 0.000 1.124 28 L CA -0.357 54.200 54.840 -0.472 0.000 0.880 28 L CB 0.357 42.249 42.059 -0.278 0.000 1.192 28 L HN 0.194 nan 8.230 nan 0.000 0.463 29 R N 2.326 122.766 120.500 -0.100 0.000 1.906 29 R HA 0.205 4.545 4.340 0.000 0.000 0.186 29 R C 1.129 177.484 176.300 0.092 0.000 1.615 29 R CA -0.263 55.896 56.100 0.099 0.000 1.265 29 R CB 0.034 30.470 30.300 0.226 0.000 0.976 29 R HN 0.474 nan 8.270 nan 0.000 0.487 30 R N 0.672 121.266 120.500 0.156 0.000 2.234 30 R HA 0.036 4.376 4.340 0.000 0.000 0.102 30 R C 2.084 178.423 176.300 0.066 0.000 0.560 30 R CA 0.880 57.030 56.100 0.083 0.000 1.847 30 R CB -0.384 29.953 30.300 0.061 0.000 0.534 30 R HN 0.383 nan 8.270 nan 0.000 0.684 31 I N -4.388 116.211 120.570 0.048 0.000 3.366 31 I HA 0.372 4.542 4.170 0.000 0.000 0.267 31 I C 1.646 177.787 176.117 0.040 0.000 1.149 31 I CA 0.733 62.048 61.300 0.025 0.000 1.436 31 I CB -0.626 37.377 38.000 0.004 0.000 1.379 31 I HN 0.464 nan 8.210 nan 0.000 0.460 32 G N 0.719 109.539 108.800 0.034 0.000 3.155 32 G HA2 -0.103 3.857 3.960 0.000 0.000 0.213 32 G HA3 -0.103 3.857 3.960 0.000 0.000 0.213 32 G C 1.232 176.162 174.900 0.051 0.000 1.196 32 G CA 0.088 45.205 45.100 0.027 0.000 0.846 32 G HN 0.429 nan 8.290 nan 0.000 0.516 33 H N 1.853 120.910 119.070 -0.022 0.000 2.472 33 H HA -0.127 4.429 4.556 -0.000 0.000 0.295 33 H C 0.743 176.059 175.328 -0.019 0.000 1.051 33 H CA 2.156 58.193 56.048 -0.020 0.000 1.138 33 H CB -0.571 29.178 29.762 -0.022 0.000 1.404 33 H HN 0.226 nan 8.280 nan 0.000 0.603 34 T N -0.193 114.546 114.554 0.309 0.000 0.709 34 T HA -0.096 4.254 4.350 0.000 0.000 0.756 34 T C -0.521 174.328 174.700 0.248 0.000 0.989 34 T CA 0.564 62.766 62.100 0.171 0.000 3.990 34 T CB -1.323 67.593 68.868 0.079 0.000 2.255 34 T HN 0.475 nan 8.240 nan 0.000 0.391 35 V N 2.488 122.480 119.914 0.130 0.000 3.102 35 V HA 0.790 4.910 4.120 0.000 0.000 0.312 35 V C -0.618 175.498 176.094 0.037 0.000 1.135 35 V CA -0.802 61.563 62.300 0.108 0.000 1.022 35 V CB 2.367 34.234 31.823 0.073 0.000 1.056 35 V HN 0.847 nan 8.190 nan 0.000 0.436 36 E N 2.436 122.656 120.200 0.034 0.000 2.171 36 E HA 0.584 4.934 4.350 0.000 0.000 0.271 36 E C -0.332 176.272 176.600 0.008 0.000 0.916 36 E CA -0.429 55.980 56.400 0.015 0.000 0.774 36 E CB 2.076 31.786 29.700 0.016 0.000 1.128 36 E HN 0.632 nan 8.360 nan 0.000 0.403 37 R N 2.439 122.939 120.500 -0.000 0.000 2.642 37 R HA 0.381 4.721 4.340 0.000 0.000 0.103 37 R C -0.588 175.711 176.300 -0.002 0.000 1.144 37 R CA 0.028 56.126 56.100 -0.003 0.000 0.955 37 R CB 0.624 30.917 30.300 -0.011 0.000 0.817 37 R HN 0.458 nan 8.270 nan 0.000 0.381 38 E N -1.206 118.991 120.200 -0.004 0.000 2.460 38 E HA 0.224 4.574 4.350 0.000 0.000 0.277 38 E C -1.483 175.115 176.600 -0.003 0.000 1.010 38 E CA -0.587 55.812 56.400 -0.003 0.000 0.838 38 E CB 1.419 31.119 29.700 -0.002 0.000 1.448 38 E HN 0.307 nan 8.360 nan 0.000 0.462 39 D N 0.203 120.602 120.400 -0.002 0.000 2.615 39 D HA 0.142 4.782 4.640 0.000 0.000 0.236 39 D C -0.753 175.546 176.300 -0.001 0.000 1.233 39 D CA 0.025 54.024 54.000 -0.002 0.000 0.829 39 D CB 0.213 41.013 40.800 -0.001 0.000 1.024 39 D HN 0.243 nan 8.370 nan 0.000 0.490 40 T N 1.115 115.668 114.554 -0.001 0.000 2.907 40 T HA 0.145 4.495 4.350 0.000 0.000 0.298 40 T C -1.492 173.208 174.700 -0.000 0.000 1.017 40 T CA -1.199 60.901 62.100 -0.000 0.000 1.118 40 T CB 1.811 70.679 68.868 -0.000 0.000 0.948 40 T HN -0.008 nan 8.240 nan 0.000 0.531 41 P HA -0.198 nan 4.420 nan 0.000 0.217 41 P C 1.381 178.683 177.300 0.003 0.000 1.151 41 P CA 1.174 64.275 63.100 0.002 0.000 0.849 41 P CB 0.070 31.772 31.700 0.003 0.000 0.787 42 A N -0.198 122.624 122.820 0.002 0.000 1.834 42 A HA -0.242 4.078 4.320 0.000 0.000 0.216 42 A C 2.202 179.787 177.584 0.001 0.000 1.203 42 A CA 2.222 54.261 52.037 0.003 0.000 0.621 42 A CB -1.764 17.237 19.000 0.002 0.000 0.841 42 A HN 0.259 nan 8.150 nan 0.000 0.446 43 I N -0.866 119.702 120.570 -0.002 0.000 2.208 43 I HA -0.219 3.951 4.170 0.000 0.000 0.245 43 I C 2.220 178.334 176.117 -0.006 0.000 1.097 43 I CA 2.483 63.780 61.300 -0.006 0.000 1.363 43 I CB -0.279 37.716 38.000 -0.008 0.000 1.051 43 I HN 0.263 nan 8.210 nan 0.000 0.413 44 R N 1.144 121.642 120.500 -0.003 0.000 2.249 44 R HA -0.033 4.307 4.340 0.000 0.000 0.230 44 R C 2.056 178.357 176.300 0.002 0.000 1.121 44 R CA 1.512 57.611 56.100 -0.002 0.000 0.997 44 R CB -1.211 29.089 30.300 -0.000 0.000 0.867 44 R HN 0.574 nan 8.270 nan 0.000 0.465 45 G N -0.570 108.232 108.800 0.004 0.000 2.441 45 G HA2 -0.119 3.841 3.960 0.000 0.000 0.212 45 G HA3 -0.119 3.841 3.960 0.000 0.000 0.212 45 G C 1.343 176.250 174.900 0.013 0.000 1.164 45 G CA 0.453 45.559 45.100 0.010 0.000 0.811 45 G HN 0.279 nan 8.290 nan 0.000 0.535 46 M N 0.544 120.149 119.600 0.008 0.000 2.108 46 M HA -0.044 4.436 4.480 0.000 0.000 0.261 46 M C 2.435 178.733 176.300 -0.003 0.000 1.066 46 M CA 1.052 56.356 55.300 0.007 0.000 1.107 46 M CB -0.437 32.161 32.600 -0.003 0.000 1.356 46 M HN 0.098 nan 8.290 nan 0.000 0.406 47 I N 0.687 121.249 120.570 -0.012 0.000 2.069 47 I HA -0.366 3.804 4.170 0.000 0.000 0.237 47 I C 2.170 178.279 176.117 -0.012 0.000 1.053 47 I CA 1.895 63.180 61.300 -0.024 0.000 1.311 47 I CB -1.764 36.224 38.000 -0.021 0.000 1.030 47 I HN 0.535 nan 8.210 nan 0.000 0.398 48 N N 0.656 119.360 118.700 0.007 0.000 2.132 48 N HA -0.223 4.517 4.740 0.000 0.000 0.191 48 N C 1.886 177.424 175.510 0.046 0.000 1.015 48 N CA 1.447 54.513 53.050 0.025 0.000 0.864 48 N CB 0.089 38.592 38.487 0.026 0.000 1.006 48 N HN 0.386 nan 8.380 nan 0.000 0.430 49 A N 0.616 123.463 122.820 0.045 0.000 1.917 49 A HA -0.148 4.172 4.320 0.000 0.000 0.219 49 A C 1.827 179.441 177.584 0.049 0.000 1.182 49 A CA 2.063 54.146 52.037 0.077 0.000 0.633 49 A CB -0.579 18.473 19.000 0.086 0.000 0.819 49 A HN 0.362 nan 8.150 nan 0.000 0.448 50 V N -2.028 117.869 119.914 -0.028 0.000 3.043 50 V HA 0.202 4.322 4.120 0.000 0.000 0.357 50 V C 1.444 177.443 176.094 -0.158 0.000 1.372 50 V CA 0.575 62.778 62.300 -0.162 0.000 1.214 50 V CB -0.933 30.727 31.823 -0.272 0.000 1.224 50 V HN 0.580 nan 8.190 nan 0.000 0.507 51 S N 2.358 118.075 115.700 0.028 0.000 2.378 51 S HA -0.346 4.124 4.470 0.000 0.000 0.229 51 S C 1.747 176.358 174.600 0.018 0.000 1.052 51 S CA 2.102 60.319 58.200 0.030 0.000 1.084 51 S CB -1.270 61.978 63.200 0.080 0.000 0.950 51 S HN 1.041 nan 8.310 nan 0.000 0.440 52 F N 1.107 121.016 119.950 -0.069 0.000 2.171 52 F HA 0.138 4.665 4.527 0.000 0.000 0.300 52 F C 2.309 178.073 175.800 -0.060 0.000 1.090 52 F CA 0.627 58.594 58.000 -0.055 0.000 1.293 52 F CB -0.803 38.166 39.000 -0.051 0.000 1.013 52 F HN 0.138 nan 8.300 nan 0.000 0.486 53 M N 1.079 119.885 119.600 -1.323 0.000 2.150 53 M HA -0.020 4.460 4.480 0.000 0.000 0.260 53 M C 1.182 177.222 176.300 -0.432 0.000 1.088 53 M CA 1.747 56.441 55.300 -1.011 0.000 1.108 53 M CB -0.289 31.702 32.600 -1.017 0.000 1.263 53 M HN 0.138 nan 8.290 nan 0.000 0.431 54 V N -0.223 119.497 119.914 -0.323 0.000 3.385 54 V HA 0.218 4.338 4.120 0.000 0.000 0.301 54 V C -0.320 175.701 176.094 -0.122 0.000 1.082 54 V CA -0.580 61.610 62.300 -0.182 0.000 1.085 54 V CB 0.840 32.575 31.823 -0.147 0.000 1.152 54 V HN 0.433 nan 8.190 nan 0.000 0.465 55 K N 1.223 121.575 120.400 -0.081 0.000 2.716 55 K HA 0.585 4.905 4.320 0.000 0.000 0.249 55 K C -1.506 175.072 176.600 -0.036 0.000 1.004 55 K CA -0.494 55.763 56.287 -0.050 0.000 0.968 55 K CB 1.694 34.170 32.500 -0.040 0.000 1.214 55 K HN 0.735 nan 8.250 nan 0.000 0.476 56 V N 3.159 123.055 119.914 -0.030 0.000 2.583 56 V HA 0.190 4.310 4.120 0.000 0.000 0.287 56 V C 0.480 176.565 176.094 -0.014 0.000 1.051 56 V CA -0.177 62.110 62.300 -0.022 0.000 1.010 56 V CB 1.495 33.306 31.823 -0.020 0.000 0.988 56 V HN 0.751 nan 8.190 nan 0.000 0.478 57 E N 2.482 122.676 120.200 -0.010 0.000 3.388 57 E HA 0.181 4.531 4.350 0.000 0.000 0.214 57 E C 0.204 176.801 176.600 -0.004 0.000 1.040 57 E CA -0.329 56.067 56.400 -0.006 0.000 1.327 57 E CB 0.624 30.322 29.700 -0.004 0.000 1.243 57 E HN 0.961 nan 8.360 nan 0.000 0.444 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 56.398 56.400 -0.003 0.000 0.976 58 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 58 E HN 0.000 nan 8.360 nan 0.000 0.440