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 1qm7_1_A DATA FIRST_RESID 1 DATA SEQUENCE TMcYSHTTTS RAILTNcPGE TNcYKKSRRH PPKMVLGRGc GcPTVAPGIK DATA SEQUENCE LNccTTDKcN Y 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.670 174.700 -0.050 0.000 1.109 1 T CA 0.000 62.081 62.100 -0.031 0.000 1.349 1 T CB 0.000 68.855 68.868 -0.021 0.000 0.612 2 M N 3.450 123.007 119.600 -0.071 0.000 2.233 2 M HA 0.540 5.021 4.480 0.001 0.000 0.355 2 M C -0.228 175.978 176.300 -0.156 0.000 1.191 2 M CA -0.382 54.850 55.300 -0.113 0.000 1.101 2 M CB 0.675 33.196 32.600 -0.132 0.000 1.592 2 M HN 0.739 nan 8.290 nan 0.000 0.461 3 c N 2.600 121.093 118.600 -0.179 0.000 2.626 3 c HA 0.573 5.143 4.570 0.001 0.000 0.310 3 c C -0.253 173.695 174.090 -0.238 0.000 1.191 3 c CA -1.064 55.151 56.329 -0.189 0.000 1.517 3 c CB 1.277 43.709 42.510 -0.128 0.000 2.102 3 c HN 0.738 nan 8.230 nan 0.000 0.479 4 Y N 1.197 121.470 120.300 -0.046 0.000 2.550 4 Y HA 0.397 4.947 4.550 0.000 0.000 0.343 4 Y C 1.040 176.870 175.900 -0.117 0.000 1.245 4 Y CA 0.899 58.978 58.100 -0.034 0.000 1.462 4 Y CB 0.531 39.002 38.460 0.018 0.000 1.340 4 Y HN 0.667 nan 8.280 nan 0.000 0.604 5 S N 1.535 117.302 115.700 0.112 0.000 2.543 5 S HA 0.688 5.159 4.470 0.001 0.000 0.271 5 S C -1.863 172.783 174.600 0.077 0.000 1.148 5 S CA -0.596 57.582 58.200 -0.036 0.000 0.914 5 S CB 0.474 63.656 63.200 -0.031 0.000 1.096 5 S HN 0.899 nan 8.310 nan 0.000 0.471 6 H N -0.922 118.146 119.070 -0.004 0.000 3.020 6 H HA 0.540 5.096 4.556 0.001 0.000 0.303 6 H C -0.408 174.941 175.328 0.035 0.000 1.332 6 H CA -0.485 55.575 56.048 0.020 0.000 1.282 6 H CB 0.110 29.883 29.762 0.019 0.000 1.928 6 H HN 0.586 nan 8.280 nan 0.000 0.519 7 T N -1.880 112.792 114.554 0.196 0.000 2.891 7 T HA 0.259 4.610 4.350 0.001 0.000 0.294 7 T C 1.381 176.225 174.700 0.240 0.000 1.065 7 T CA 0.051 62.243 62.100 0.153 0.000 0.936 7 T CB 0.612 69.543 68.868 0.106 0.000 1.415 7 T HN 0.974 nan 8.240 nan 0.000 0.572 8 T N -1.777 112.868 114.554 0.152 0.000 2.915 8 T HA -0.068 4.283 4.350 0.001 0.000 0.269 8 T C 1.876 176.632 174.700 0.094 0.000 1.071 8 T CA 1.590 63.771 62.100 0.135 0.000 1.132 8 T CB -1.139 67.779 68.868 0.084 0.000 0.878 8 T HN 0.850 nan 8.240 nan 0.000 0.479 9 T N -0.314 114.287 114.554 0.078 0.000 3.038 9 T HA 0.219 4.570 4.350 0.001 0.000 0.244 9 T C 1.390 176.113 174.700 0.039 0.000 1.016 9 T CA 0.269 62.395 62.100 0.044 0.000 1.098 9 T CB -0.485 68.403 68.868 0.035 0.000 0.954 9 T HN 0.585 nan 8.240 nan 0.000 0.469 10 S N 2.216 117.955 115.700 0.065 0.000 2.592 10 S HA 0.248 4.719 4.470 0.001 0.000 0.256 10 S C 0.016 174.645 174.600 0.048 0.000 1.369 10 S CA -0.722 57.514 58.200 0.060 0.000 0.984 10 S CB 0.211 63.459 63.200 0.081 0.000 0.919 10 S HN 0.506 nan 8.310 nan 0.000 0.576 11 R N 0.966 121.490 120.500 0.040 0.000 2.490 11 R HA 0.633 4.974 4.340 0.001 0.000 0.278 11 R C 0.068 176.406 176.300 0.063 0.000 1.069 11 R CA 0.067 56.178 56.100 0.019 0.000 1.080 11 R CB -0.086 30.225 30.300 0.019 0.000 1.030 11 R HN 0.784 nan 8.270 nan 0.000 0.491 12 A N 3.644 126.477 122.820 0.022 0.000 2.396 12 A HA 0.468 4.789 4.320 0.001 0.000 0.279 12 A C 0.170 177.833 177.584 0.131 0.000 1.165 12 A CA -0.492 51.610 52.037 0.108 0.000 0.824 12 A CB -0.709 18.298 19.000 0.012 0.000 1.100 12 A HN 0.791 nan 8.150 nan 0.000 0.516 13 I N -0.136 120.533 120.570 0.165 0.000 3.170 13 I HA 0.668 4.839 4.170 0.001 0.000 0.312 13 I C -0.783 175.430 176.117 0.160 0.000 1.085 13 I CA -1.283 60.098 61.300 0.136 0.000 0.999 13 I CB 1.723 39.769 38.000 0.076 0.000 1.233 13 I HN 0.406 nan 8.210 nan 0.000 0.467 14 L N 2.231 123.498 121.223 0.073 0.000 2.287 14 L HA 0.584 4.925 4.340 0.001 0.000 0.287 14 L C -0.801 176.032 176.870 -0.061 0.000 1.022 14 L CA -0.080 54.719 54.840 -0.068 0.000 0.814 14 L CB 1.556 43.548 42.059 -0.112 0.000 1.217 14 L HN 0.951 nan 8.230 nan 0.000 0.420 15 T N 0.587 115.091 114.554 -0.084 0.000 2.916 15 T HA 0.387 4.738 4.350 0.001 0.000 0.292 15 T C -0.469 174.188 174.700 -0.072 0.000 1.064 15 T CA -0.963 61.103 62.100 -0.058 0.000 1.011 15 T CB 1.850 70.696 68.868 -0.037 0.000 1.152 15 T HN 0.688 nan 8.240 nan 0.000 0.510 16 N N -1.456 117.215 118.700 -0.048 0.000 2.489 16 N HA 0.542 5.282 4.740 0.001 0.000 0.284 16 N C -1.111 174.380 175.510 -0.032 0.000 1.158 16 N CA -0.992 52.032 53.050 -0.044 0.000 0.965 16 N CB 1.190 39.658 38.487 -0.033 0.000 1.195 16 N HN 0.550 nan 8.380 nan 0.000 0.506 17 c N 1.651 120.235 118.600 -0.027 0.000 2.816 17 c HA 0.406 4.977 4.570 0.001 0.000 0.255 17 c C -2.497 171.588 174.090 -0.007 0.000 1.141 17 c CA -1.244 55.077 56.329 -0.015 0.000 1.554 17 c CB -0.448 42.053 42.510 -0.015 0.000 1.778 17 c HN 0.672 nan 8.230 nan 0.000 0.429 18 P HA 0.232 nan 4.420 nan 0.000 0.263 18 P C 1.030 178.331 177.300 0.001 0.000 1.195 18 P CA 1.602 64.700 63.100 -0.003 0.000 0.762 18 P CB 0.301 32.000 31.700 -0.002 0.000 0.799 19 G N 1.569 110.369 108.800 0.000 0.000 2.179 19 G HA2 -0.199 3.762 3.960 0.001 0.000 0.260 19 G HA3 -0.199 3.762 3.960 0.001 0.000 0.260 19 G C 0.020 174.923 174.900 0.005 0.000 0.977 19 G CA -0.154 44.948 45.100 0.002 0.000 0.641 19 G HN 0.561 nan 8.290 nan 0.000 0.533 20 E N -0.479 119.725 120.200 0.006 0.000 2.244 20 E HA 0.581 4.932 4.350 0.001 0.000 0.266 20 E C 1.030 177.634 176.600 0.006 0.000 0.914 20 E CA 0.107 56.514 56.400 0.011 0.000 0.794 20 E CB 1.489 31.201 29.700 0.020 0.000 1.210 20 E HN 0.335 nan 8.360 nan 0.000 0.414 21 T N -2.141 112.418 114.554 0.009 0.000 2.985 21 T HA 0.187 4.537 4.350 0.001 0.000 0.254 21 T C 0.396 175.102 174.700 0.009 0.000 1.021 21 T CA -0.128 61.975 62.100 0.006 0.000 0.957 21 T CB 0.131 69.002 68.868 0.005 0.000 1.047 21 T HN 0.162 nan 8.240 nan 0.000 0.511 22 N N -0.222 118.489 118.700 0.019 0.000 2.404 22 N HA 0.660 5.401 4.740 0.001 0.000 0.297 22 N C -1.289 174.240 175.510 0.032 0.000 1.163 22 N CA -0.625 52.441 53.050 0.027 0.000 0.864 22 N CB 1.557 40.071 38.487 0.043 0.000 1.247 22 N HN 0.216 nan 8.380 nan 0.000 0.510 23 c N 0.975 119.589 118.600 0.023 0.000 2.529 23 c HA 0.647 5.217 4.570 0.001 0.000 0.329 23 c C -0.935 173.182 174.090 0.046 0.000 1.194 23 c CA -0.883 55.439 56.329 -0.010 0.000 1.779 23 c CB -0.196 42.284 42.510 -0.050 0.000 2.322 23 c HN 0.803 nan 8.230 nan 0.000 0.500 24 Y N -0.426 119.858 120.300 -0.027 0.000 2.576 24 Y HA 0.780 5.331 4.550 0.002 0.000 0.346 24 Y C -0.710 175.162 175.900 -0.048 0.000 1.018 24 Y CA -1.158 56.919 58.100 -0.038 0.000 1.050 24 Y CB 1.191 39.628 38.460 -0.039 0.000 1.280 24 Y HN 0.616 nan 8.280 nan 0.000 0.474 25 K N 2.946 123.447 120.400 0.168 0.000 2.578 25 K HA 0.400 4.721 4.320 0.001 0.000 0.250 25 K C -1.743 174.956 176.600 0.165 0.000 0.955 25 K CA -0.726 55.612 56.287 0.084 0.000 0.825 25 K CB 1.254 33.748 32.500 -0.011 0.000 1.151 25 K HN 0.876 nan 8.250 nan 0.000 0.432 26 K N 1.817 122.335 120.400 0.196 0.000 2.183 26 K HA 0.371 4.691 4.320 0.001 0.000 0.274 26 K C -0.769 175.865 176.600 0.057 0.000 1.009 26 K CA -0.531 55.817 56.287 0.101 0.000 0.888 26 K CB 1.836 34.389 32.500 0.088 0.000 1.078 26 K HN 0.392 nan 8.250 nan 0.000 0.459 27 S N 1.301 117.016 115.700 0.026 0.000 2.595 27 S HA 0.391 4.862 4.470 0.001 0.000 0.281 27 S C -0.744 173.855 174.600 -0.003 0.000 1.117 27 S CA -0.916 57.294 58.200 0.017 0.000 0.873 27 S CB 1.602 64.806 63.200 0.006 0.000 1.108 27 S HN 0.456 nan 8.310 nan 0.000 0.477 28 R N 1.280 121.782 120.500 0.003 0.000 2.370 28 R HA 0.197 4.538 4.340 0.001 0.000 0.309 28 R C 1.498 177.768 176.300 -0.051 0.000 1.059 28 R CA -0.134 55.960 56.100 -0.010 0.000 0.981 28 R CB 0.377 30.690 30.300 0.022 0.000 0.972 28 R HN 0.570 nan 8.270 nan 0.000 0.437 29 R N 1.924 122.344 120.500 -0.133 0.000 2.090 29 R HA -0.051 4.289 4.340 0.001 0.000 0.228 29 R C 0.111 176.270 176.300 -0.236 0.000 1.110 29 R CA 1.000 56.965 56.100 -0.225 0.000 0.973 29 R CB 0.231 30.316 30.300 -0.358 0.000 0.869 29 R HN 0.562 nan 8.270 nan 0.000 0.440 30 H N 0.462 119.535 119.070 0.005 0.000 2.472 30 H HA 0.309 4.865 4.556 0.000 0.000 0.335 30 H C -2.061 173.270 175.328 0.006 0.000 1.136 30 H CA -2.958 53.093 56.048 0.005 0.000 1.264 30 H CB 1.026 30.790 29.762 0.004 0.000 1.486 30 H HN 0.109 nan 8.280 nan 0.000 0.517 31 P HA -0.010 nan 4.420 nan 0.000 0.278 31 P C -2.243 175.098 177.300 0.068 0.000 1.270 31 P CA -0.859 62.285 63.100 0.073 0.000 0.800 31 P CB -1.064 30.669 31.700 0.054 0.000 1.142 32 P HA -0.155 nan 4.420 nan 0.000 0.262 32 P C -0.420 176.905 177.300 0.041 0.000 1.126 32 P CA 0.913 64.034 63.100 0.036 0.000 0.755 32 P CB -0.208 31.508 31.700 0.028 0.000 0.716 33 K N 4.459 124.878 120.400 0.032 0.000 2.264 33 K HA 0.517 4.838 4.320 0.001 0.000 0.277 33 K C 0.219 176.832 176.600 0.021 0.000 1.067 33 K CA -0.406 55.896 56.287 0.025 0.000 0.900 33 K CB 0.113 32.624 32.500 0.019 0.000 1.124 33 K HN 0.558 nan 8.250 nan 0.000 0.469 34 M N 0.566 120.180 119.600 0.024 0.000 2.682 34 M HA 0.346 4.826 4.480 0.001 0.000 0.272 34 M C -1.262 175.060 176.300 0.038 0.000 1.232 34 M CA -1.258 54.059 55.300 0.028 0.000 0.849 34 M CB 1.370 33.987 32.600 0.029 0.000 1.695 34 M HN -0.032 nan 8.290 nan 0.000 0.481 35 V N 2.512 122.457 119.914 0.051 0.000 2.508 35 V HA 0.157 4.278 4.120 0.001 0.000 0.281 35 V C 0.769 176.934 176.094 0.118 0.000 1.041 35 V CA -0.121 62.227 62.300 0.079 0.000 1.016 35 V CB 0.824 32.706 31.823 0.098 0.000 0.984 35 V HN 0.803 nan 8.190 nan 0.000 0.478 36 L N 3.791 125.079 121.223 0.108 0.000 2.515 36 L HA 0.510 4.850 4.340 0.001 0.000 0.223 36 L C 0.997 177.955 176.870 0.146 0.000 1.079 36 L CA 0.665 55.578 54.840 0.121 0.000 0.857 36 L CB 0.322 42.427 42.059 0.077 0.000 1.050 36 L HN 0.823 nan 8.230 nan 0.000 0.476 37 G N -0.157 108.687 108.800 0.074 0.000 2.616 37 G HA2 0.594 4.555 3.960 0.001 0.000 0.294 37 G HA3 0.594 4.555 3.960 0.001 0.000 0.294 37 G C -1.608 173.134 174.900 -0.263 0.000 1.489 37 G CA -0.593 44.443 45.100 -0.107 0.000 0.836 37 G HN -0.134 nan 8.290 nan 0.000 0.527 38 R N -0.605 119.515 120.500 -0.632 0.000 2.651 38 R HA 0.784 5.125 4.340 0.001 0.000 0.278 38 R C -0.155 175.603 176.300 -0.904 0.000 1.010 38 R CA -0.193 55.477 56.100 -0.716 0.000 0.896 38 R CB 2.592 32.599 30.300 -0.489 0.000 1.211 38 R HN 1.246 nan 8.270 nan 0.000 0.456 39 G N 0.557 108.531 108.800 -1.377 0.000 2.428 39 G HA2 0.267 4.227 3.960 0.001 0.000 0.304 39 G HA3 0.267 4.227 3.960 0.001 0.000 0.304 39 G C -1.240 173.338 174.900 -0.538 0.000 1.303 39 G CA -0.634 43.973 45.100 -0.822 0.000 0.825 39 G HN 0.631 nan 8.290 nan 0.000 0.484 40 c N 0.518 119.049 118.600 -0.116 0.000 2.605 40 c HA 0.806 5.376 4.570 0.001 0.000 0.404 40 c C 1.344 175.557 174.090 0.205 0.000 1.284 40 c CA 1.361 57.706 56.329 0.027 0.000 2.199 40 c CB -0.203 42.326 42.510 0.033 0.000 2.647 40 c HN 2.247 nan 8.230 nan 0.000 0.604 41 G N 1.024 109.918 108.800 0.156 0.000 2.627 41 G HA2 -0.093 3.867 3.960 0.001 0.000 0.214 41 G HA3 -0.093 3.867 3.960 0.001 0.000 0.214 41 G C -0.685 174.330 174.900 0.193 0.000 1.331 41 G CA -0.086 45.101 45.100 0.145 0.000 0.891 41 G HN 1.208 nan 8.290 nan 0.000 0.539 42 c N 2.787 121.429 118.600 0.069 0.000 3.287 42 c HA 0.663 5.234 4.570 0.001 0.000 0.260 42 c C -1.690 172.340 174.090 -0.100 0.000 1.133 42 c CA -0.952 55.377 56.329 0.000 0.000 1.402 42 c CB -0.661 41.856 42.510 0.011 0.000 1.832 42 c HN 0.800 nan 8.230 nan 0.000 0.509 43 P HA 0.331 nan 4.420 nan 0.000 0.274 43 P C -0.096 177.094 177.300 -0.183 0.000 1.246 43 P CA 0.240 63.197 63.100 -0.239 0.000 0.795 43 P CB 0.495 31.952 31.700 -0.406 0.000 1.006 44 T N -2.045 112.430 114.554 -0.131 0.000 2.889 44 T HA 0.458 4.809 4.350 0.001 0.000 0.291 44 T C -0.017 174.617 174.700 -0.110 0.000 0.995 44 T CA -0.631 61.410 62.100 -0.099 0.000 1.092 44 T CB 0.768 69.596 68.868 -0.066 0.000 0.954 44 T HN 0.172 nan 8.240 nan 0.000 0.506 45 V N 1.826 121.684 119.914 -0.094 0.000 2.680 45 V HA 0.730 4.851 4.120 0.001 0.000 0.309 45 V C 0.571 176.630 176.094 -0.057 0.000 1.052 45 V CA -0.887 61.359 62.300 -0.089 0.000 0.908 45 V CB 1.653 33.419 31.823 -0.094 0.000 1.001 45 V HN 1.358 nan 8.190 nan 0.000 0.431 46 A N 6.838 129.630 122.820 -0.046 0.000 2.310 46 A HA 0.702 5.022 4.320 0.001 0.000 0.260 46 A C -2.420 175.150 177.584 -0.024 0.000 1.112 46 A CA -1.079 50.941 52.037 -0.029 0.000 0.804 46 A CB -0.391 18.597 19.000 -0.019 0.000 1.081 46 A HN 0.687 nan 8.150 nan 0.000 0.499 47 P HA 0.355 nan 4.420 nan 0.000 0.272 47 P C 0.816 178.114 177.300 -0.003 0.000 1.223 47 P CA 1.415 64.512 63.100 -0.006 0.000 0.784 47 P CB 0.643 32.349 31.700 0.010 0.000 0.923 48 G N 0.904 109.692 108.800 -0.021 0.000 2.176 48 G HA2 -0.181 3.780 3.960 0.001 0.000 0.253 48 G HA3 -0.181 3.780 3.960 0.001 0.000 0.253 48 G C 0.022 174.870 174.900 -0.087 0.000 0.979 48 G CA -0.378 44.693 45.100 -0.049 0.000 0.641 48 G HN 0.462 nan 8.290 nan 0.000 0.530 49 I N 0.543 121.075 120.570 -0.063 0.000 2.377 49 I HA 0.457 4.627 4.170 0.001 0.000 0.293 49 I C 0.253 176.333 176.117 -0.063 0.000 0.987 49 I CA -1.228 60.039 61.300 -0.055 0.000 1.185 49 I CB 1.717 39.694 38.000 -0.039 0.000 1.341 49 I HN 0.040 nan 8.210 nan 0.000 0.455 50 K N 6.839 127.204 120.400 -0.057 0.000 2.248 50 K HA 0.400 4.721 4.320 0.001 0.000 0.281 50 K C -1.192 175.394 176.600 -0.024 0.000 1.054 50 K CA -0.178 56.082 56.287 -0.046 0.000 0.903 50 K CB 0.580 33.052 32.500 -0.047 0.000 1.077 50 K HN 0.551 nan 8.250 nan 0.000 0.474 51 L N 5.432 126.640 121.223 -0.024 0.000 2.287 51 L HA 0.444 4.785 4.340 0.001 0.000 0.287 51 L C -0.957 175.913 176.870 -0.000 0.000 1.022 51 L CA -0.384 54.449 54.840 -0.012 0.000 0.814 51 L CB 1.022 43.058 42.059 -0.039 0.000 1.217 51 L HN 0.821 nan 8.230 nan 0.000 0.420 52 N N 3.846 122.559 118.700 0.022 0.000 2.342 52 N HA 0.455 5.196 4.740 0.001 0.000 0.293 52 N C -1.369 174.165 175.510 0.040 0.000 1.026 52 N CA -0.645 52.413 53.050 0.012 0.000 0.857 52 N CB 1.979 40.460 38.487 -0.011 0.000 1.256 52 N HN 0.462 nan 8.380 nan 0.000 0.484 53 c N 2.218 120.834 118.600 0.027 0.000 2.369 53 c HA 0.672 5.243 4.570 0.001 0.000 0.322 53 c C 0.500 174.599 174.090 0.015 0.000 1.258 53 c CA -1.051 55.303 56.329 0.042 0.000 1.487 53 c CB -0.903 41.633 42.510 0.043 0.000 2.165 53 c HN 0.844 nan 8.230 nan 0.000 0.483 54 c N 1.359 119.967 118.600 0.013 0.000 3.044 54 c HA 0.913 5.484 4.570 0.001 0.000 0.315 54 c C 1.008 175.101 174.090 0.005 0.000 1.320 54 c CA -0.198 56.131 56.329 -0.001 0.000 1.582 54 c CB 1.062 43.560 42.510 -0.020 0.000 2.039 54 c HN 0.910 nan 8.230 nan 0.000 0.466 55 T N -2.617 111.939 114.554 0.004 0.000 3.043 55 T HA 0.306 4.656 4.350 0.001 0.000 0.272 55 T C 0.411 175.114 174.700 0.005 0.000 0.990 55 T CA 0.634 62.737 62.100 0.005 0.000 0.897 55 T CB -0.602 68.269 68.868 0.005 0.000 1.111 55 T HN 1.162 nan 8.240 nan 0.000 0.529 56 T N -0.249 114.311 114.554 0.009 0.000 2.940 56 T HA 0.526 4.877 4.350 0.001 0.000 0.288 56 T C -0.760 173.947 174.700 0.011 0.000 1.033 56 T CA -0.834 61.273 62.100 0.013 0.000 1.033 56 T CB 1.218 70.101 68.868 0.025 0.000 1.079 56 T HN -0.023 nan 8.240 nan 0.000 0.496 57 D N 1.484 121.885 120.400 0.001 0.000 2.506 57 D HA 0.070 4.711 4.640 0.001 0.000 0.234 57 D C 0.692 176.993 176.300 0.001 0.000 1.143 57 D CA 0.596 54.584 54.000 -0.021 0.000 0.871 57 D CB 0.318 41.097 40.800 -0.035 0.000 1.190 57 D HN 0.731 nan 8.370 nan 0.000 0.459 58 K N 0.050 120.415 120.400 -0.058 0.000 3.130 58 K HA -0.246 4.074 4.320 0.001 0.000 0.282 58 K C 1.239 177.988 176.600 0.248 0.000 1.145 58 K CA 0.824 57.109 56.287 -0.003 0.000 0.831 58 K CB -2.241 30.271 32.500 0.021 0.000 1.226 58 K HN 0.694 nan 8.250 nan 0.000 0.478 59 c N -1.019 117.653 118.600 0.121 0.000 2.500 59 c HA -0.002 4.568 4.570 0.001 0.000 0.273 59 c C 1.475 175.525 174.090 -0.066 0.000 1.428 59 c CA 0.544 56.921 56.329 0.080 0.000 1.766 59 c CB -1.426 41.095 42.510 0.018 0.000 1.817 59 c HN 0.603 nan 8.230 nan 0.000 0.543 60 N N 0.162 118.888 118.700 0.042 0.000 2.346 60 N HA 0.160 4.901 4.740 0.001 0.000 0.225 60 N C 0.249 175.751 175.510 -0.013 0.000 1.144 60 N CA -0.735 52.288 53.050 -0.045 0.000 0.837 60 N CB -0.231 38.234 38.487 -0.037 0.000 1.069 60 N HN 0.822 nan 8.380 nan 0.000 0.487 61 Y N 0.000 120.383 120.300 0.139 0.000 2.660 61 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 61 Y CA 0.000 58.066 58.100 -0.057 0.000 1.940 61 Y CB 0.000 38.410 38.460 -0.083 0.000 1.050 61 Y HN 0.000 nan 8.280 nan 0.000 0.758