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 2qbk_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 0.000 177.581 177.584 -0.005 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 -0.004 0.000 0.831 2 K N 0.109 120.506 120.400 -0.006 0.000 2.174 2 K HA 0.173 4.493 4.320 -0.000 0.000 0.186 2 K C 1.304 177.899 176.600 -0.008 0.000 1.082 2 K CA 2.047 58.329 56.287 -0.007 0.000 1.067 2 K CB -1.158 31.337 32.500 -0.008 0.000 1.449 2 K HN 0.823 nan 8.250 nan 0.000 0.474 3 T N -2.281 112.267 114.554 -0.011 0.000 3.105 3 T HA 0.256 4.606 4.350 -0.000 0.000 0.257 3 T C 0.200 174.891 174.700 -0.015 0.000 0.949 3 T CA -0.326 61.767 62.100 -0.013 0.000 0.959 3 T CB 0.132 68.991 68.868 -0.015 0.000 1.205 3 T HN 0.356 nan 8.240 nan 0.000 0.496 4 I N 1.665 122.225 120.570 -0.015 0.000 8.813 4 I HA -0.141 4.029 4.170 -0.000 0.000 0.126 4 I C -0.901 175.202 176.117 -0.023 0.000 1.855 4 I CA 0.471 61.761 61.300 -0.017 0.000 2.050 4 I CB -0.921 37.070 38.000 -0.014 0.000 3.888 4 I HN 0.487 nan 8.210 nan 0.000 0.173 5 K N 6.539 126.923 120.400 -0.027 0.000 2.471 5 K HA 0.789 5.109 4.320 -0.000 0.000 0.252 5 K C -0.287 176.291 176.600 -0.036 0.000 0.938 5 K CA -0.738 55.528 56.287 -0.036 0.000 0.796 5 K CB 2.453 34.929 32.500 -0.040 0.000 1.161 5 K HN 0.505 nan 8.250 nan 0.000 0.425 6 I N -1.239 119.306 120.570 -0.042 0.000 2.797 6 I HA 0.614 4.784 4.170 -0.000 0.000 0.307 6 I C -0.467 175.623 176.117 -0.045 0.000 1.033 6 I CA -0.575 60.702 61.300 -0.038 0.000 1.071 6 I CB 1.770 39.750 38.000 -0.033 0.000 1.255 6 I HN 0.403 nan 8.210 nan 0.000 0.445 7 T N 2.098 116.628 114.554 -0.039 0.000 2.942 7 T HA 0.289 4.639 4.350 -0.000 0.000 0.289 7 T C 0.686 175.365 174.700 -0.035 0.000 1.044 7 T CA -0.225 61.856 62.100 -0.033 0.000 1.023 7 T CB 2.367 71.217 68.868 -0.030 0.000 1.123 7 T HN 0.727 nan 8.240 nan 0.000 0.512 8 Q N 0.242 120.032 119.800 -0.018 0.000 2.245 8 Q HA -0.031 4.309 4.340 -0.000 0.000 0.201 8 Q C 0.942 176.898 176.000 -0.074 0.000 0.955 8 Q CA 1.877 57.658 55.803 -0.037 0.000 0.870 8 Q CB -0.310 28.426 28.738 -0.004 0.000 0.945 8 Q HN 1.008 nan 8.270 nan 0.000 0.461 9 T N -0.872 113.649 114.554 -0.054 0.000 13.608 9 T HA -0.354 3.996 4.350 -0.000 0.000 0.419 9 T C 0.223 174.886 174.700 -0.061 0.000 1.441 9 T CA 1.832 63.896 62.100 -0.061 0.000 2.350 9 T CB -0.935 67.880 68.868 -0.088 0.000 2.789 9 T HN 0.426 nan 8.240 nan 0.000 0.511 10 R N 1.456 121.898 120.500 -0.097 0.000 2.573 10 R HA 0.653 4.993 4.340 -0.000 0.000 0.272 10 R C 0.340 176.594 176.300 -0.075 0.000 1.009 10 R CA -0.209 55.844 56.100 -0.078 0.000 1.059 10 R CB 1.408 31.657 30.300 -0.085 0.000 1.112 10 R HN 0.518 nan 8.270 nan 0.000 0.517 11 S N 0.167 115.844 115.700 -0.039 0.000 2.573 11 S HA 0.148 4.618 4.470 -0.000 0.000 0.277 11 S C 0.362 174.949 174.600 -0.022 0.000 1.346 11 S CA -0.189 57.996 58.200 -0.025 0.000 1.034 11 S CB 0.758 63.954 63.200 -0.007 0.000 0.879 11 S HN 0.687 nan 8.310 nan 0.000 0.528 12 A N 5.159 127.972 122.820 -0.011 0.000 2.827 12 A HA 0.398 4.718 4.320 -0.000 0.000 0.300 12 A C 1.131 178.732 177.584 0.029 0.000 1.237 12 A CA -0.508 51.537 52.037 0.013 0.000 0.964 12 A CB -0.427 18.577 19.000 0.007 0.000 1.143 12 A HN 0.847 nan 8.150 nan 0.000 0.554 13 I N -0.107 120.478 120.570 0.025 0.000 2.130 13 I HA -0.109 4.061 4.170 -0.000 0.000 0.232 13 I C 2.161 178.297 176.117 0.031 0.000 1.064 13 I CA 1.489 62.802 61.300 0.022 0.000 1.338 13 I CB -0.262 37.748 38.000 0.017 0.000 1.084 13 I HN 0.462 nan 8.210 nan 0.000 0.404 14 G N 1.776 110.599 108.800 0.038 0.000 3.574 14 G HA2 0.238 4.198 3.960 -0.000 0.000 0.262 14 G HA3 0.238 4.198 3.960 -0.000 0.000 0.262 14 G C -0.035 174.896 174.900 0.052 0.000 1.231 14 G CA -0.189 44.933 45.100 0.036 0.000 1.608 14 G HN 0.100 nan 8.290 nan 0.000 0.628 15 R N -0.128 120.411 120.500 0.065 0.000 2.668 15 R HA 0.476 4.816 4.340 -0.000 0.000 0.279 15 R C 0.306 176.606 176.300 -0.000 0.000 0.976 15 R CA -0.920 55.234 56.100 0.090 0.000 0.978 15 R CB 1.053 31.477 30.300 0.208 0.000 1.133 15 R HN 0.004 nan 8.270 nan 0.000 0.484 16 L N 3.517 124.647 121.223 -0.155 0.000 2.529 16 L HA 0.011 4.351 4.340 -0.000 0.000 0.287 16 L C -1.313 175.496 176.870 -0.102 0.000 1.241 16 L CA -0.831 53.869 54.840 -0.234 0.000 0.857 16 L CB -0.084 41.656 42.059 -0.532 0.000 1.113 16 L HN 0.477 nan 8.230 nan 0.000 0.504 17 P HA -0.130 nan 4.420 nan 0.000 0.215 17 P C 1.102 178.429 177.300 0.045 0.000 1.153 17 P CA 1.179 64.282 63.100 0.004 0.000 0.853 17 P CB 0.218 31.915 31.700 -0.004 0.000 0.788 18 K N -1.402 119.022 120.400 0.039 0.000 2.574 18 K HA -0.099 4.221 4.320 -0.000 0.000 0.193 18 K C 1.160 177.936 176.600 0.293 0.000 1.035 18 K CA 1.017 57.376 56.287 0.120 0.000 0.982 18 K CB -0.432 32.128 32.500 0.101 0.000 0.795 18 K HN 0.355 nan 8.250 nan 0.000 0.491 19 H N -0.049 119.051 119.070 0.049 0.000 2.367 19 H HA 0.157 4.713 4.556 -0.000 0.000 0.304 19 H C 1.630 176.987 175.328 0.047 0.000 1.023 19 H CA 0.653 56.742 56.048 0.069 0.000 1.342 19 H CB 0.105 29.932 29.762 0.109 0.000 1.486 19 H HN -0.029 nan 8.280 nan 0.000 0.596 20 K N 0.781 121.291 120.400 0.182 0.000 2.160 20 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 20 K C 2.173 178.814 176.600 0.068 0.000 1.047 20 K CA 1.217 57.561 56.287 0.094 0.000 0.930 20 K CB -0.040 32.498 32.500 0.064 0.000 0.720 20 K HN 0.202 nan 8.250 nan 0.000 0.450 21 A N 1.267 124.133 122.820 0.076 0.000 1.845 21 A HA -0.214 4.106 4.320 -0.000 0.000 0.215 21 A C 2.401 180.014 177.584 0.048 0.000 1.195 21 A CA 2.421 54.490 52.037 0.054 0.000 0.616 21 A CB -1.404 17.630 19.000 0.056 0.000 0.832 21 A HN 0.505 nan 8.150 nan 0.000 0.443 22 T N -1.896 112.693 114.554 0.058 0.000 2.720 22 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 22 T C 1.805 176.519 174.700 0.023 0.000 1.037 22 T CA 1.474 63.594 62.100 0.034 0.000 1.144 22 T CB -0.524 68.355 68.868 0.020 0.000 0.864 22 T HN 0.125 nan 8.240 nan 0.000 0.444 23 L N 0.418 121.658 121.223 0.029 0.000 2.081 23 L HA -0.023 4.317 4.340 -0.000 0.000 0.212 23 L C 2.526 179.408 176.870 0.020 0.000 1.080 23 L CA 1.714 56.565 54.840 0.018 0.000 0.754 23 L CB -1.311 40.763 42.059 0.024 0.000 0.893 23 L HN 0.409 nan 8.230 nan 0.000 0.433 24 L N 0.126 121.363 121.223 0.023 0.000 2.005 24 L HA -0.045 4.295 4.340 -0.000 0.000 0.207 24 L C 2.437 179.320 176.870 0.022 0.000 1.072 24 L CA 2.089 56.941 54.840 0.020 0.000 0.744 24 L CB -1.179 40.892 42.059 0.018 0.000 0.895 24 L HN 0.227 nan 8.230 nan 0.000 0.433 25 G N -0.428 108.384 108.800 0.020 0.000 2.532 25 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.222 25 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.222 25 G C 1.487 176.398 174.900 0.018 0.000 1.102 25 G CA 1.349 46.460 45.100 0.018 0.000 0.742 25 G HN 0.467 nan 8.290 nan 0.000 0.577 26 L N -0.763 120.472 121.223 0.021 0.000 2.416 26 L HA 0.265 4.605 4.340 -0.000 0.000 0.216 26 L C 2.302 179.200 176.870 0.047 0.000 1.098 26 L CA 0.580 55.434 54.840 0.023 0.000 0.840 26 L CB -0.024 42.044 42.059 0.015 0.000 0.981 26 L HN 0.379 nan 8.230 nan 0.000 0.462 27 G N 0.663 109.497 108.800 0.057 0.000 2.176 27 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.253 27 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.253 27 G C 0.364 175.362 174.900 0.164 0.000 0.979 27 G CA -0.225 44.929 45.100 0.090 0.000 0.641 27 G HN 0.206 nan 8.290 nan 0.000 0.530 28 L N 1.287 122.607 121.223 0.162 0.000 2.745 28 L HA 0.133 4.473 4.340 -0.000 0.000 0.273 28 L C 2.027 178.910 176.870 0.021 0.000 1.156 28 L CA -0.019 54.952 54.840 0.219 0.000 0.982 28 L CB 0.014 42.130 42.059 0.094 0.000 1.295 28 L HN 0.271 nan 8.230 nan 0.000 0.483 29 R N 2.646 122.993 120.500 -0.255 0.000 2.005 29 R HA 0.159 4.499 4.340 -0.000 0.000 0.213 29 R C 0.805 176.996 176.300 -0.182 0.000 1.308 29 R CA 0.004 55.907 56.100 -0.327 0.000 1.022 29 R CB -0.054 29.899 30.300 -0.577 0.000 0.883 29 R HN 0.434 nan 8.270 nan 0.000 0.470 30 R N 1.113 121.503 120.500 -0.182 0.000 2.652 30 R HA 0.101 4.441 4.340 -0.000 0.000 0.271 30 R C 1.693 177.994 176.300 0.002 0.000 1.129 30 R CA 0.047 56.114 56.100 -0.055 0.000 1.200 30 R CB 0.100 30.385 30.300 -0.025 0.000 1.146 30 R HN 0.351 nan 8.270 nan 0.000 0.581 31 I N -2.770 117.799 120.570 -0.000 0.000 3.334 31 I HA 0.213 4.383 4.170 -0.000 0.000 0.282 31 I C 0.824 176.947 176.117 0.011 0.000 1.313 31 I CA 1.226 62.525 61.300 -0.002 0.000 1.396 31 I CB 0.089 38.082 38.000 -0.011 0.000 1.054 31 I HN 0.569 nan 8.210 nan 0.000 0.495 32 G N -0.668 108.154 108.800 0.037 0.000 4.299 32 G HA2 0.046 4.006 3.960 -0.000 0.000 0.290 32 G HA3 0.046 4.006 3.960 -0.000 0.000 0.290 32 G C 0.703 175.650 174.900 0.078 0.000 1.019 32 G CA -0.188 44.934 45.100 0.037 0.000 0.790 32 G HN 0.309 nan 8.290 nan 0.000 0.452 33 H N 2.104 121.161 119.070 -0.022 0.000 2.251 33 H HA -0.062 4.494 4.556 -0.000 0.000 0.294 33 H C 1.049 176.365 175.328 -0.019 0.000 1.078 33 H CA 2.259 58.295 56.048 -0.019 0.000 1.246 33 H CB -0.348 29.402 29.762 -0.019 0.000 1.358 33 H HN 0.224 nan 8.280 nan 0.000 0.488 34 T N -0.785 113.729 114.554 -0.067 0.000 0.559 34 T HA -0.108 4.242 4.350 -0.000 0.000 0.772 34 T C -0.624 173.907 174.700 -0.281 0.000 0.992 34 T CA 0.574 62.592 62.100 -0.136 0.000 4.066 34 T CB -1.304 67.509 68.868 -0.092 0.000 2.296 34 T HN 0.423 nan 8.240 nan 0.000 0.396 35 V N 2.454 122.253 119.914 -0.191 0.000 3.007 35 V HA 0.725 4.845 4.120 -0.000 0.000 0.311 35 V C -0.700 175.335 176.094 -0.098 0.000 1.120 35 V CA -0.754 61.434 62.300 -0.187 0.000 0.980 35 V CB 2.177 33.902 31.823 -0.163 0.000 1.033 35 V HN 0.923 nan 8.190 nan 0.000 0.429 36 E N 4.488 124.639 120.200 -0.080 0.000 2.113 36 E HA 0.559 4.909 4.350 -0.000 0.000 0.273 36 E C -0.472 176.106 176.600 -0.036 0.000 0.924 36 E CA -0.481 55.889 56.400 -0.050 0.000 0.764 36 E CB 1.551 31.224 29.700 -0.045 0.000 1.104 36 E HN 0.630 nan 8.360 nan 0.000 0.406 37 R N 2.708 123.192 120.500 -0.027 0.000 3.237 37 R HA 0.353 4.693 4.340 -0.000 0.000 0.193 37 R C -0.155 176.137 176.300 -0.013 0.000 1.551 37 R CA -0.054 56.036 56.100 -0.017 0.000 0.855 37 R CB 0.312 30.604 30.300 -0.013 0.000 2.062 37 R HN 0.478 nan 8.270 nan 0.000 0.507 38 E N -0.841 119.353 120.200 -0.009 0.000 3.341 38 E HA 0.264 4.614 4.350 -0.000 0.000 0.310 38 E C -0.566 176.029 176.600 -0.007 0.000 0.616 38 E CA -0.280 56.115 56.400 -0.007 0.000 2.067 38 E CB 0.441 30.138 29.700 -0.005 0.000 2.001 38 E HN 0.416 nan 8.360 nan 0.000 0.503 39 D N -0.832 119.565 120.400 -0.005 0.000 2.640 39 D HA 0.083 4.723 4.640 -0.000 0.000 0.282 39 D C -0.900 175.399 176.300 -0.003 0.000 1.558 39 D CA 0.079 54.076 54.000 -0.005 0.000 0.820 39 D CB 0.318 41.115 40.800 -0.005 0.000 1.243 39 D HN 0.215 nan 8.370 nan 0.000 0.456 40 T N 1.669 116.222 114.554 -0.002 0.000 2.934 40 T HA 0.060 4.410 4.350 -0.000 0.000 0.306 40 T C -1.591 173.109 174.700 -0.000 0.000 1.042 40 T CA -0.660 61.439 62.100 -0.001 0.000 1.145 40 T CB 1.323 70.191 68.868 0.000 0.000 0.982 40 T HN -0.021 nan 8.240 nan 0.000 0.544 41 P HA -0.167 nan 4.420 nan 0.000 0.218 41 P C 1.260 178.561 177.300 0.002 0.000 1.146 41 P CA 1.062 64.162 63.100 0.001 0.000 0.820 41 P CB 0.050 31.751 31.700 0.002 0.000 0.778 42 A N -1.140 121.682 122.820 0.002 0.000 1.903 42 A HA -0.076 4.244 4.320 -0.000 0.000 0.213 42 A C 2.023 179.609 177.584 0.002 0.000 1.185 42 A CA 0.817 52.855 52.037 0.003 0.000 0.628 42 A CB -1.378 17.625 19.000 0.004 0.000 0.830 42 A HN 0.125 nan 8.150 nan 0.000 0.446 43 I N -0.589 119.981 120.570 0.001 0.000 2.916 43 I HA -0.098 4.072 4.170 -0.000 0.000 0.267 43 I C 2.090 178.205 176.117 -0.002 0.000 1.263 43 I CA 1.101 62.401 61.300 -0.000 0.000 1.471 43 I CB -0.156 37.843 38.000 -0.002 0.000 1.089 43 I HN 0.297 nan 8.210 nan 0.000 0.468 44 R N -0.236 120.264 120.500 -0.001 0.000 2.175 44 R HA 0.192 4.532 4.340 -0.000 0.000 0.202 44 R C 2.215 178.515 176.300 -0.000 0.000 1.018 44 R CA 1.156 57.255 56.100 -0.002 0.000 1.029 44 R CB -0.917 29.382 30.300 -0.001 0.000 0.959 44 R HN 0.254 nan 8.270 nan 0.000 0.480 45 G N 0.805 109.606 108.800 0.001 0.000 2.418 45 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 45 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 45 G C 1.370 176.271 174.900 0.000 0.000 1.158 45 G CA 1.107 46.208 45.100 0.003 0.000 0.771 45 G HN 0.286 nan 8.290 nan 0.000 0.545 46 M N 0.185 119.784 119.600 -0.001 0.000 2.108 46 M HA -0.041 4.439 4.480 -0.000 0.000 0.261 46 M C 2.467 178.759 176.300 -0.014 0.000 1.066 46 M CA 1.042 56.339 55.300 -0.005 0.000 1.107 46 M CB -0.467 32.132 32.600 -0.002 0.000 1.356 46 M HN 0.110 nan 8.290 nan 0.000 0.406 47 I N 0.716 121.280 120.570 -0.010 0.000 2.058 47 I HA -0.360 3.810 4.170 -0.000 0.000 0.235 47 I C 2.223 178.339 176.117 -0.002 0.000 1.053 47 I CA 1.853 63.146 61.300 -0.012 0.000 1.313 47 I CB -1.816 36.179 38.000 -0.008 0.000 1.039 47 I HN 0.554 nan 8.210 nan 0.000 0.396 48 N N 0.908 119.611 118.700 0.005 0.000 2.089 48 N HA -0.283 4.457 4.740 -0.000 0.000 0.198 48 N C 1.890 177.413 175.510 0.021 0.000 1.017 48 N CA 2.056 55.116 53.050 0.016 0.000 0.880 48 N CB 0.051 38.544 38.487 0.010 0.000 1.042 48 N HN 0.388 nan 8.380 nan 0.000 0.446 49 A N 0.672 123.489 122.820 -0.004 0.000 1.884 49 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 49 A C 1.919 179.474 177.584 -0.047 0.000 1.197 49 A CA 2.293 54.305 52.037 -0.041 0.000 0.637 49 A CB -0.802 18.161 19.000 -0.062 0.000 0.827 49 A HN 0.416 nan 8.150 nan 0.000 0.450 50 V N -1.593 118.307 119.914 -0.024 0.000 3.039 50 V HA 0.222 4.342 4.120 -0.000 0.000 0.369 50 V C 1.486 177.599 176.094 0.032 0.000 1.344 50 V CA 0.569 62.886 62.300 0.028 0.000 1.270 50 V CB -1.009 30.744 31.823 -0.116 0.000 1.284 50 V HN 0.638 nan 8.190 nan 0.000 0.518 51 S N 2.379 118.161 115.700 0.135 0.000 2.359 51 S HA -0.317 4.153 4.470 -0.000 0.000 0.222 51 S C 1.816 176.474 174.600 0.098 0.000 1.038 51 S CA 1.888 60.144 58.200 0.093 0.000 1.051 51 S CB -1.242 62.018 63.200 0.101 0.000 0.944 51 S HN 1.029 nan 8.310 nan 0.000 0.433 52 F N 1.222 121.157 119.950 -0.025 0.000 2.184 52 F HA 0.023 4.550 4.527 -0.000 0.000 0.301 52 F C 2.283 178.080 175.800 -0.006 0.000 1.076 52 F CA 0.975 58.969 58.000 -0.009 0.000 1.295 52 F CB -0.821 38.179 39.000 0.001 0.000 1.026 52 F HN 0.179 nan 8.300 nan 0.000 0.494 53 M N 0.684 119.652 119.600 -1.055 0.000 2.216 53 M HA 0.071 4.551 4.480 -0.000 0.000 0.264 53 M C 0.777 176.866 176.300 -0.353 0.000 1.080 53 M CA 0.931 55.708 55.300 -0.872 0.000 1.153 53 M CB 0.050 32.109 32.600 -0.902 0.000 1.356 53 M HN 0.098 nan 8.290 nan 0.000 0.432 54 V N -0.818 118.960 119.914 -0.227 0.000 3.295 54 V HA 0.304 4.424 4.120 -0.000 0.000 0.308 54 V C -0.204 175.844 176.094 -0.077 0.000 1.068 54 V CA -0.755 61.474 62.300 -0.118 0.000 1.062 54 V CB 1.087 32.863 31.823 -0.078 0.000 1.162 54 V HN 0.226 nan 8.190 nan 0.000 0.456 55 K N 1.387 121.755 120.400 -0.053 0.000 2.675 55 K HA 0.545 4.865 4.320 -0.000 0.000 0.224 55 K C -1.035 175.549 176.600 -0.028 0.000 1.003 55 K CA -0.525 55.741 56.287 -0.035 0.000 1.034 55 K CB 1.508 33.988 32.500 -0.033 0.000 1.218 55 K HN 0.728 nan 8.250 nan 0.000 0.507 56 V N 1.976 121.877 119.914 -0.021 0.000 3.287 56 V HA 0.216 4.336 4.120 -0.000 0.000 0.306 56 V C 0.346 176.429 176.094 -0.017 0.000 1.103 56 V CA 0.058 62.347 62.300 -0.018 0.000 1.159 56 V CB 0.903 32.719 31.823 -0.012 0.000 1.036 56 V HN 0.724 nan 8.190 nan 0.000 0.487 57 E N 0.433 120.622 120.200 -0.017 0.000 2.388 57 E HA 0.515 4.865 4.350 -0.000 0.000 0.282 57 E C -1.247 175.343 176.600 -0.016 0.000 1.026 57 E CA -0.624 55.767 56.400 -0.016 0.000 0.820 57 E CB 2.494 32.181 29.700 -0.020 0.000 1.226 57 E HN 0.801 nan 8.360 nan 0.000 0.432 58 E N 0.000 120.192 120.200 -0.013 0.000 2.725 58 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 58 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 58 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 58 E HN 0.000 nan 8.360 nan 0.000 0.440