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 1f9q_1_B DATA FIRST_RESID 109 DATA SEQUENCE QcLcVKTTSQ VRPRHITSLE VIKAGPHcPT AQLIATLKNG RKIcLDLQAP DATA SEQUENCE LYKKIIKKLL ES 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 109 Q HA 0.000 nan 4.340 nan 0.000 0.214 109 Q C 0.000 176.038 176.000 0.064 0.000 1.003 109 Q CA 0.000 55.847 55.803 0.073 0.000 1.022 109 Q CB 0.000 28.780 28.738 0.071 0.000 1.108 110 c N 1.480 120.107 118.600 0.044 0.000 2.689 110 c HA 0.118 4.688 4.570 0.000 0.000 0.409 110 c C 1.967 176.070 174.090 0.021 0.000 1.293 110 c CA -0.267 56.081 56.329 0.033 0.000 2.136 110 c CB 0.009 42.533 42.510 0.024 0.000 2.719 110 c HN 0.887 nan 8.230 nan 0.000 0.644 111 L N 2.181 123.413 121.223 0.014 0.000 2.162 111 L HA 0.184 4.524 4.340 0.000 0.000 0.205 111 L C 1.151 178.026 176.870 0.008 0.000 1.086 111 L CA 1.632 56.477 54.840 0.008 0.000 0.778 111 L CB -0.331 41.729 42.059 0.002 0.000 0.928 111 L HN 0.757 nan 8.230 nan 0.000 0.446 112 c N 0.339 118.944 118.600 0.009 0.000 2.218 112 c HA 0.298 4.868 4.570 0.000 0.000 0.353 112 c C 1.937 176.033 174.090 0.011 0.000 1.070 112 c CA -0.648 55.687 56.329 0.010 0.000 1.497 112 c CB -0.786 41.730 42.510 0.009 0.000 1.951 112 c HN 0.376 nan 8.230 nan 0.000 0.493 113 V N 2.422 122.342 119.914 0.011 0.000 2.300 113 V HA 0.008 4.129 4.120 0.000 0.000 0.241 113 V C 1.124 177.224 176.094 0.011 0.000 1.034 113 V CA 1.360 63.667 62.300 0.011 0.000 1.021 113 V CB -0.151 31.678 31.823 0.010 0.000 0.662 113 V HN 0.698 nan 8.190 nan 0.000 0.458 114 K N 0.928 121.334 120.400 0.010 0.000 2.206 114 K HA 0.426 4.746 4.320 0.000 0.000 0.264 114 K C -0.327 176.280 176.600 0.012 0.000 0.967 114 K CA -0.204 56.089 56.287 0.011 0.000 0.844 114 K CB 1.511 34.016 32.500 0.009 0.000 1.099 114 K HN 0.508 nan 8.250 nan 0.000 0.441 115 T N -0.827 113.736 114.554 0.014 0.000 2.940 115 T HA 0.515 4.865 4.350 0.000 0.000 0.288 115 T C -0.266 174.443 174.700 0.016 0.000 1.045 115 T CA -0.688 61.421 62.100 0.016 0.000 1.018 115 T CB 1.860 70.740 68.868 0.020 0.000 1.151 115 T HN 0.463 nan 8.240 nan 0.000 0.529 116 T N -0.925 113.640 114.554 0.018 0.000 2.864 116 T HA 0.563 4.913 4.350 0.000 0.000 0.299 116 T C 0.405 175.115 174.700 0.017 0.000 1.166 116 T CA -0.061 62.049 62.100 0.016 0.000 1.007 116 T CB 1.531 70.407 68.868 0.014 0.000 1.219 116 T HN 0.977 nan 8.240 nan 0.000 0.506 117 S N 1.535 117.242 115.700 0.012 0.000 2.666 117 S HA 0.245 4.715 4.470 0.000 0.000 0.239 117 S C 0.456 175.057 174.600 0.003 0.000 1.031 117 S CA -0.368 57.837 58.200 0.009 0.000 1.015 117 S CB -0.044 63.159 63.200 0.005 0.000 0.981 117 S HN 0.704 nan 8.310 nan 0.000 0.547 118 Q N 1.851 121.654 119.800 0.005 0.000 2.815 118 Q HA 0.461 4.801 4.340 0.000 0.000 0.235 118 Q C -0.956 175.046 176.000 0.003 0.000 1.354 118 Q CA -0.141 55.663 55.803 0.002 0.000 0.953 118 Q CB 0.516 29.257 28.738 0.005 0.000 1.613 118 Q HN 0.387 nan 8.270 nan 0.000 0.572 119 V N 1.588 121.498 119.914 -0.006 0.000 3.147 119 V HA 0.461 4.581 4.120 0.000 0.000 0.306 119 V C -1.501 174.565 176.094 -0.048 0.000 1.209 119 V CA -0.906 61.389 62.300 -0.009 0.000 1.023 119 V CB 2.521 34.348 31.823 0.006 0.000 1.059 119 V HN 0.537 nan 8.190 nan 0.000 0.435 120 R N 4.605 125.051 120.500 -0.091 0.000 2.272 120 R HA 0.344 4.684 4.340 0.000 0.000 0.323 120 R C -2.086 174.122 176.300 -0.154 0.000 1.002 120 R CA -1.589 54.390 56.100 -0.202 0.000 0.900 120 R CB 1.491 31.491 30.300 -0.498 0.000 1.151 120 R HN 0.523 nan 8.270 nan 0.000 0.507 121 P HA -0.238 nan 4.420 nan 0.000 0.218 121 P C 1.022 178.305 177.300 -0.028 0.000 1.150 121 P CA 1.249 64.326 63.100 -0.038 0.000 0.841 121 P CB 0.198 31.880 31.700 -0.031 0.000 0.784 122 R N -1.340 119.112 120.500 -0.081 0.000 2.189 122 R HA -0.106 4.234 4.340 0.000 0.000 0.223 122 R C 1.594 177.982 176.300 0.146 0.000 1.092 122 R CA 1.200 57.292 56.100 -0.013 0.000 0.989 122 R CB -0.418 29.844 30.300 -0.063 0.000 0.876 122 R HN 0.414 nan 8.270 nan 0.000 0.457 123 H N -1.479 117.595 119.070 0.007 0.000 2.586 123 H HA 0.192 4.748 4.556 -0.000 0.000 0.273 123 H C -0.177 175.156 175.328 0.008 0.000 0.997 123 H CA -0.660 55.392 56.048 0.006 0.000 1.177 123 H CB 0.696 30.461 29.762 0.006 0.000 1.471 123 H HN 0.072 nan 8.280 nan 0.000 0.538 124 I N 2.136 122.776 120.570 0.117 0.000 2.371 124 I HA -0.021 4.149 4.170 0.000 0.000 0.290 124 I C 1.326 177.475 176.117 0.055 0.000 1.028 124 I CA 0.024 61.366 61.300 0.071 0.000 1.345 124 I CB 1.609 39.639 38.000 0.049 0.000 1.407 124 I HN 0.224 nan 8.210 nan 0.000 0.501 125 T N 0.012 114.591 114.554 0.042 0.000 3.015 125 T HA 0.153 4.503 4.350 0.000 0.000 0.250 125 T C 0.490 175.204 174.700 0.023 0.000 1.057 125 T CA 0.076 62.194 62.100 0.030 0.000 1.066 125 T CB 0.160 69.041 68.868 0.022 0.000 0.959 125 T HN 0.623 nan 8.240 nan 0.000 0.488 126 S N 0.329 116.043 115.700 0.023 0.000 2.547 126 S HA 0.698 5.168 4.470 0.000 0.000 0.270 126 S C -1.913 172.698 174.600 0.019 0.000 1.150 126 S CA -1.049 57.161 58.200 0.018 0.000 0.850 126 S CB 2.098 65.305 63.200 0.012 0.000 1.118 126 S HN 0.319 nan 8.310 nan 0.000 0.461 127 L N 1.524 122.756 121.223 0.016 0.000 2.439 127 L HA 0.657 4.997 4.340 0.000 0.000 0.270 127 L C -0.703 176.167 176.870 0.001 0.000 0.972 127 L CA -0.185 54.663 54.840 0.014 0.000 0.836 127 L CB 1.757 43.830 42.059 0.023 0.000 1.255 127 L HN 0.996 nan 8.230 nan 0.000 0.404 128 E N 4.296 124.493 120.200 -0.004 0.000 2.109 128 E HA 0.493 4.843 4.350 0.000 0.000 0.278 128 E C -1.532 175.053 176.600 -0.025 0.000 0.954 128 E CA -0.696 55.696 56.400 -0.013 0.000 0.779 128 E CB 1.351 31.045 29.700 -0.009 0.000 1.093 128 E HN 0.519 nan 8.360 nan 0.000 0.401 129 V N 7.064 126.955 119.914 -0.039 0.000 2.364 129 V HA 0.280 4.400 4.120 0.000 0.000 0.272 129 V C 0.155 176.220 176.094 -0.048 0.000 1.036 129 V CA -0.399 61.864 62.300 -0.062 0.000 0.880 129 V CB 0.641 32.407 31.823 -0.095 0.000 0.991 129 V HN 0.667 nan 8.190 nan 0.000 0.460 130 I N 4.996 125.540 120.570 -0.042 0.000 2.339 130 I HA 0.379 4.549 4.170 0.000 0.000 0.290 130 I C 0.421 176.521 176.117 -0.029 0.000 0.994 130 I CA -0.592 60.691 61.300 -0.029 0.000 1.191 130 I CB 1.342 39.331 38.000 -0.018 0.000 1.343 130 I HN 0.551 nan 8.210 nan 0.000 0.458 131 K N 5.081 125.467 120.400 -0.024 0.000 2.436 131 K HA 0.323 4.643 4.320 0.000 0.000 0.275 131 K C 0.103 176.699 176.600 -0.007 0.000 0.999 131 K CA -0.348 55.927 56.287 -0.020 0.000 0.980 131 K CB 0.774 33.265 32.500 -0.015 0.000 0.919 131 K HN 0.742 nan 8.250 nan 0.000 0.484 132 A N 2.815 125.631 122.820 -0.007 0.000 2.488 132 A HA 0.433 4.753 4.320 0.000 0.000 0.249 132 A C 0.335 177.926 177.584 0.012 0.000 1.083 132 A CA 0.522 52.561 52.037 0.003 0.000 0.768 132 A CB 0.289 19.288 19.000 -0.002 0.000 1.017 132 A HN 0.880 nan 8.150 nan 0.000 0.496 133 G N 1.062 109.878 108.800 0.027 0.000 2.788 133 G HA2 0.557 4.517 3.960 0.000 0.000 0.293 133 G HA3 0.557 4.517 3.960 0.000 0.000 0.293 133 G C -2.320 172.601 174.900 0.035 0.000 1.392 133 G CA -0.779 44.345 45.100 0.040 0.000 0.810 133 G HN 0.279 nan 8.290 nan 0.000 0.508 134 P HA -0.123 nan 4.420 nan 0.000 0.219 134 P C 0.462 177.566 177.300 -0.328 0.000 1.145 134 P CA 1.422 64.445 63.100 -0.129 0.000 0.813 134 P CB 0.058 31.691 31.700 -0.112 0.000 0.771 135 H N -4.180 114.888 119.070 -0.005 0.000 2.674 135 H HA 0.416 4.972 4.556 -0.000 0.000 0.274 135 H C -0.280 175.046 175.328 -0.004 0.000 1.121 135 H CA -0.310 55.736 56.048 -0.004 0.000 1.132 135 H CB 0.093 29.853 29.762 -0.004 0.000 1.606 135 H HN 0.027 nan 8.280 nan 0.000 0.558 136 c N 0.892 119.534 118.600 0.070 0.000 3.029 136 c HA 0.161 4.731 4.570 0.000 0.000 0.396 136 c C -1.953 172.147 174.090 0.018 0.000 1.072 136 c CA -1.184 55.169 56.329 0.041 0.000 1.269 136 c CB 0.735 43.273 42.510 0.045 0.000 1.684 136 c HN 0.183 nan 8.230 nan 0.000 0.510 137 P HA -0.049 nan 4.420 nan 0.000 0.220 137 P C 0.580 177.881 177.300 0.001 0.000 1.144 137 P CA 1.691 64.791 63.100 -0.000 0.000 0.800 137 P CB 0.139 31.838 31.700 -0.002 0.000 0.772 138 T N -5.515 109.042 114.554 0.004 0.000 2.887 138 T HA 0.750 5.100 4.350 0.000 0.000 0.292 138 T C -0.310 174.388 174.700 -0.003 0.000 1.087 138 T CA -1.082 61.018 62.100 0.001 0.000 1.009 138 T CB 1.658 70.528 68.868 0.004 0.000 1.203 138 T HN -0.051 nan 8.240 nan 0.000 0.518 139 A N 0.727 123.539 122.820 -0.013 0.000 2.346 139 A HA 0.582 4.902 4.320 0.000 0.000 0.252 139 A C -0.058 177.514 177.584 -0.020 0.000 1.089 139 A CA -0.512 51.509 52.037 -0.026 0.000 0.797 139 A CB -0.039 18.929 19.000 -0.054 0.000 1.047 139 A HN 0.823 nan 8.150 nan 0.000 0.494 140 Q N -0.170 119.615 119.800 -0.025 0.000 2.323 140 Q HA 0.511 4.851 4.340 0.000 0.000 0.271 140 Q C -1.834 174.151 176.000 -0.025 0.000 1.048 140 Q CA -0.781 55.013 55.803 -0.016 0.000 0.792 140 Q CB 2.129 30.863 28.738 -0.006 0.000 1.280 140 Q HN 0.455 nan 8.270 nan 0.000 0.441 141 L N 3.757 124.972 121.223 -0.015 0.000 2.276 141 L HA 0.492 4.832 4.340 0.000 0.000 0.286 141 L C -0.845 176.027 176.870 0.003 0.000 1.024 141 L CA -0.110 54.722 54.840 -0.012 0.000 0.826 141 L CB 1.113 43.176 42.059 0.006 0.000 1.211 141 L HN 0.590 nan 8.230 nan 0.000 0.422 142 I N 3.520 124.090 120.570 -0.000 0.000 2.382 142 I HA 0.558 4.728 4.170 0.000 0.000 0.285 142 I C 0.155 176.279 176.117 0.011 0.000 1.007 142 I CA -0.580 60.723 61.300 0.006 0.000 1.142 142 I CB 1.636 39.637 38.000 0.001 0.000 1.289 142 I HN 0.617 nan 8.210 nan 0.000 0.453 143 A N 4.548 127.379 122.820 0.018 0.000 2.312 143 A HA 0.771 5.091 4.320 0.000 0.000 0.326 143 A C -0.107 177.490 177.584 0.022 0.000 1.172 143 A CA -0.368 51.683 52.037 0.023 0.000 0.821 143 A CB 0.912 19.930 19.000 0.031 0.000 1.166 143 A HN 0.620 nan 8.150 nan 0.000 0.493 144 T N 3.820 118.387 114.554 0.023 0.000 2.779 144 T HA 0.475 4.825 4.350 0.000 0.000 0.280 144 T C 0.037 174.755 174.700 0.030 0.000 0.987 144 T CA -0.425 61.687 62.100 0.021 0.000 0.966 144 T CB 0.515 69.391 68.868 0.015 0.000 0.933 144 T HN 0.397 nan 8.240 nan 0.000 0.442 145 L N 2.759 124.001 121.223 0.032 0.000 2.469 145 L HA 0.448 4.788 4.340 0.000 0.000 0.253 145 L C 1.927 178.810 176.870 0.022 0.000 1.143 145 L CA -0.120 54.747 54.840 0.045 0.000 0.804 145 L CB 0.284 42.374 42.059 0.052 0.000 1.214 145 L HN 0.689 nan 8.230 nan 0.000 0.476 146 K N 1.155 121.560 120.400 0.010 0.000 2.097 146 K HA -0.171 4.149 4.320 0.000 0.000 0.206 146 K C 1.204 177.791 176.600 -0.022 0.000 1.049 146 K CA 1.649 57.927 56.287 -0.014 0.000 0.933 146 K CB 0.055 32.529 32.500 -0.043 0.000 0.717 146 K HN 0.757 nan 8.250 nan 0.000 0.442 147 N N -0.709 117.973 118.700 -0.029 0.000 2.575 147 N HA -0.000 4.740 4.740 0.000 0.000 0.192 147 N C 0.944 176.448 175.510 -0.011 0.000 1.200 147 N CA 1.017 54.052 53.050 -0.025 0.000 0.897 147 N CB 0.364 38.834 38.487 -0.029 0.000 0.990 147 N HN 0.370 nan 8.380 nan 0.000 0.449 148 G N -0.267 108.530 108.800 -0.004 0.000 2.268 148 G HA2 -0.382 3.578 3.960 0.000 0.000 0.240 148 G HA3 -0.382 3.578 3.960 0.000 0.000 0.240 148 G C 0.227 175.130 174.900 0.004 0.000 1.010 148 G CA 0.088 45.188 45.100 -0.000 0.000 0.618 148 G HN 0.672 nan 8.290 nan 0.000 0.516 149 R N 1.354 121.858 120.500 0.006 0.000 2.698 149 R HA 0.394 4.734 4.340 0.000 0.000 0.266 149 R C -0.189 176.120 176.300 0.014 0.000 1.026 149 R CA 0.494 56.600 56.100 0.011 0.000 1.102 149 R CB 0.181 30.490 30.300 0.014 0.000 0.978 149 R HN 0.288 nan 8.270 nan 0.000 0.436 150 K N 5.369 125.776 120.400 0.013 0.000 2.324 150 K HA 0.434 4.754 4.320 0.000 0.000 0.253 150 K C -0.534 176.074 176.600 0.015 0.000 0.932 150 K CA -0.737 55.558 56.287 0.013 0.000 0.799 150 K CB 1.665 34.170 32.500 0.009 0.000 1.154 150 K HN 0.581 nan 8.250 nan 0.000 0.425 151 I N -2.072 118.508 120.570 0.017 0.000 2.969 151 I HA 0.513 4.683 4.170 0.000 0.000 0.307 151 I C -0.856 175.271 176.117 0.017 0.000 1.149 151 I CA -1.071 60.239 61.300 0.017 0.000 1.008 151 I CB 1.937 39.950 38.000 0.021 0.000 1.232 151 I HN 0.432 nan 8.210 nan 0.000 0.435 152 c N 3.961 122.570 118.600 0.016 0.000 2.350 152 c HA 0.716 5.286 4.570 0.000 0.000 0.348 152 c C -0.051 174.052 174.090 0.021 0.000 1.260 152 c CA -0.282 56.057 56.329 0.016 0.000 1.966 152 c CB 0.704 43.222 42.510 0.013 0.000 2.380 152 c HN 0.449 nan 8.230 nan 0.000 0.535 153 L N 3.060 124.299 121.223 0.027 0.000 2.331 153 L HA 0.431 4.771 4.340 0.000 0.000 0.275 153 L C 0.181 177.076 176.870 0.042 0.000 1.022 153 L CA 0.064 54.926 54.840 0.037 0.000 0.812 153 L CB 0.737 42.827 42.059 0.051 0.000 1.257 153 L HN 0.593 nan 8.230 nan 0.000 0.435 154 D N 1.607 122.033 120.400 0.043 0.000 2.449 154 D HA 0.056 4.696 4.640 0.000 0.000 0.236 154 D C 1.192 177.537 176.300 0.075 0.000 1.149 154 D CA 0.171 54.198 54.000 0.045 0.000 0.878 154 D CB 0.871 41.692 40.800 0.035 0.000 1.198 154 D HN 0.369 nan 8.370 nan 0.000 0.446 155 L N 0.629 121.899 121.223 0.077 0.000 2.610 155 L HA -0.042 4.298 4.340 0.000 0.000 0.232 155 L C 1.387 178.365 176.870 0.180 0.000 1.149 155 L CA 0.169 55.084 54.840 0.126 0.000 0.872 155 L CB -0.322 41.786 42.059 0.083 0.000 0.992 155 L HN 0.384 nan 8.230 nan 0.000 0.447 156 Q N 1.317 121.176 119.800 0.099 0.000 2.804 156 Q HA -0.176 4.164 4.340 0.000 0.000 0.334 156 Q C 1.311 177.300 176.000 -0.019 0.000 1.105 156 Q CA 0.339 56.167 55.803 0.042 0.000 1.128 156 Q CB 0.815 29.558 28.738 0.008 0.000 0.972 156 Q HN 0.414 nan 8.270 nan 0.000 0.403 157 A N 6.696 129.480 122.820 -0.061 0.000 1.896 157 A HA -0.196 4.124 4.320 0.000 0.000 0.220 157 A C -0.618 176.599 177.584 -0.612 0.000 1.206 157 A CA 1.758 53.554 52.037 -0.402 0.000 0.647 157 A CB -1.526 17.370 19.000 -0.173 0.000 0.828 157 A HN 0.754 nan 8.150 nan 0.000 0.455 158 P HA -0.155 nan 4.420 nan 0.000 0.217 158 P C 1.599 178.761 177.300 -0.231 0.000 1.148 158 P CA 1.115 64.073 63.100 -0.237 0.000 0.828 158 P CB -0.062 31.561 31.700 -0.129 0.000 0.783 159 L N -0.319 120.792 121.223 -0.188 0.000 1.973 159 L HA -0.172 4.168 4.340 0.000 0.000 0.208 159 L C 2.494 179.321 176.870 -0.072 0.000 1.073 159 L CA 1.790 56.574 54.840 -0.094 0.000 0.746 159 L CB -1.865 40.183 42.059 -0.018 0.000 0.891 159 L HN 0.090 nan 8.230 nan 0.000 0.433 160 Y N -1.078 119.221 120.300 -0.002 0.000 2.333 160 Y HA -0.104 4.446 4.550 0.000 0.000 0.290 160 Y C 2.157 178.056 175.900 -0.001 0.000 1.144 160 Y CA 1.292 59.392 58.100 -0.001 0.000 1.228 160 Y CB -0.803 37.657 38.460 0.000 0.000 0.985 160 Y HN 0.134 nan 8.280 nan 0.000 0.542 161 K N 1.013 121.154 120.400 -0.432 0.000 2.057 161 K HA -0.159 4.161 4.320 0.000 0.000 0.206 161 K C 2.152 178.715 176.600 -0.062 0.000 1.050 161 K CA 1.637 57.809 56.287 -0.193 0.000 0.935 161 K CB -0.185 32.118 32.500 -0.327 0.000 0.715 161 K HN 0.342 nan 8.250 nan 0.000 0.439 162 K N 1.333 121.679 120.400 -0.090 0.000 2.148 162 K HA -0.092 4.228 4.320 0.000 0.000 0.204 162 K C 1.950 178.547 176.600 -0.005 0.000 1.050 162 K CA 0.993 57.254 56.287 -0.043 0.000 0.942 162 K CB 0.039 32.507 32.500 -0.052 0.000 0.724 162 K HN 0.064 nan 8.250 nan 0.000 0.446 163 I N 0.749 121.330 120.570 0.019 0.000 2.286 163 I HA -0.230 3.940 4.170 0.000 0.000 0.245 163 I C 2.167 178.318 176.117 0.056 0.000 1.104 163 I CA 0.939 62.264 61.300 0.042 0.000 1.397 163 I CB -0.111 37.928 38.000 0.065 0.000 1.072 163 I HN 0.159 nan 8.210 nan 0.000 0.417 164 I N 0.597 121.219 120.570 0.087 0.000 2.252 164 I HA -0.251 3.919 4.170 0.000 0.000 0.245 164 I C 2.412 178.560 176.117 0.051 0.000 1.102 164 I CA 1.223 62.571 61.300 0.080 0.000 1.385 164 I CB -0.266 37.807 38.000 0.121 0.000 1.064 164 I HN 0.094 nan 8.210 nan 0.000 0.414 165 K N 1.033 121.457 120.400 0.041 0.000 2.063 165 K HA -0.210 4.110 4.320 0.000 0.000 0.208 165 K C 2.065 178.677 176.600 0.019 0.000 1.048 165 K CA 1.404 57.706 56.287 0.024 0.000 0.928 165 K CB -0.209 32.298 32.500 0.011 0.000 0.713 165 K HN 0.146 nan 8.250 nan 0.000 0.442 166 K N 0.370 120.780 120.400 0.018 0.000 2.031 166 K HA -0.034 4.286 4.320 0.000 0.000 0.205 166 K C 1.900 178.512 176.600 0.020 0.000 1.049 166 K CA 1.001 57.297 56.287 0.015 0.000 0.939 166 K CB -0.040 32.467 32.500 0.011 0.000 0.717 166 K HN 0.012 nan 8.250 nan 0.000 0.438 167 L N 0.645 121.883 121.223 0.025 0.000 2.083 167 L HA -0.158 4.182 4.340 0.000 0.000 0.209 167 L C 1.667 178.550 176.870 0.022 0.000 1.083 167 L CA 0.433 55.288 54.840 0.025 0.000 0.752 167 L CB -0.213 41.863 42.059 0.029 0.000 0.899 167 L HN 0.177 nan 8.230 nan 0.000 0.433 168 L N -0.223 121.014 121.223 0.022 0.000 2.718 168 L HA -0.008 4.332 4.340 0.000 0.000 0.242 168 L C 1.088 177.968 176.870 0.016 0.000 1.203 168 L CA 1.080 55.931 54.840 0.019 0.000 1.011 168 L CB -0.646 41.426 42.059 0.022 0.000 1.250 168 L HN 0.238 nan 8.230 nan 0.000 0.437 169 E N -2.346 117.863 120.200 0.015 0.000 2.581 169 E HA 0.163 4.513 4.350 0.000 0.000 0.195 169 E C 0.224 176.832 176.600 0.012 0.000 0.936 169 E CA 0.510 56.917 56.400 0.012 0.000 1.387 169 E CB 0.584 30.291 29.700 0.011 0.000 1.424 169 E HN 0.078 nan 8.360 nan 0.000 0.742 170 S N 0.000 115.709 115.700 0.015 0.000 0.000 170 S HA 0.000 4.470 4.470 0.000 0.000 0.000 170 S CA 0.000 58.209 58.200 0.016 0.000 0.000 170 S CB 0.000 63.208 63.200 0.013 0.000 0.000 170 S HN 0.000 nan 8.310 nan 0.000 0.000