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 2noj_1_D DATA FIRST_RESID 52 DATA SEQUENCE NKKVVDAQKA VELFKRTRTV ATHRKAQRAV NLIHFQHSYE KKKLQRQIDL DATA SEQUENCE VLKYNTLK 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 52 N HA 0.000 nan 4.740 nan 0.000 0.220 52 N C 0.000 175.506 175.510 -0.006 0.000 1.280 52 N CA 0.000 53.040 53.050 -0.017 0.000 0.885 52 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 53 K N 2.262 122.660 120.400 -0.003 0.000 2.002 53 K HA -0.087 4.233 4.320 0.000 0.000 0.209 53 K C 1.485 178.087 176.600 0.004 0.000 1.048 53 K CA 1.998 58.286 56.287 0.001 0.000 0.930 53 K CB -0.923 31.578 32.500 0.001 0.000 0.714 53 K HN 0.712 nan 8.250 nan 0.000 0.438 54 K N 0.110 120.513 120.400 0.006 0.000 2.089 54 K HA -0.139 4.182 4.320 0.000 0.000 0.210 54 K C 2.205 178.812 176.600 0.011 0.000 1.048 54 K CA 1.585 57.877 56.287 0.008 0.000 0.926 54 K CB -0.596 31.912 32.500 0.013 0.000 0.714 54 K HN 0.209 nan 8.250 nan 0.000 0.448 55 V N 0.829 120.750 119.914 0.012 0.000 2.270 55 V HA -0.207 3.914 4.120 0.000 0.000 0.245 55 V C 2.268 178.370 176.094 0.014 0.000 1.043 55 V CA 1.469 63.779 62.300 0.015 0.000 1.014 55 V CB -0.251 31.581 31.823 0.016 0.000 0.645 55 V HN 0.080 nan 8.190 nan 0.000 0.447 56 V N 0.649 120.570 119.914 0.011 0.000 2.453 56 V HA -0.299 3.821 4.120 0.000 0.000 0.252 56 V C 2.342 178.444 176.094 0.013 0.000 1.068 56 V CA 2.328 64.635 62.300 0.012 0.000 1.070 56 V CB -0.713 31.116 31.823 0.009 0.000 0.664 56 V HN 0.640 nan 8.190 nan 0.000 0.461 57 D N 0.431 120.838 120.400 0.011 0.000 2.103 57 D HA -0.100 4.540 4.640 0.000 0.000 0.199 57 D C 2.200 178.508 176.300 0.013 0.000 0.978 57 D CA 1.594 55.600 54.000 0.010 0.000 0.829 57 D CB -0.131 40.672 40.800 0.005 0.000 0.981 57 D HN 0.346 nan 8.370 nan 0.000 0.464 58 A N 0.418 123.245 122.820 0.012 0.000 1.978 58 A HA -0.227 4.093 4.320 0.000 0.000 0.220 58 A C 2.206 179.807 177.584 0.028 0.000 1.170 58 A CA 1.963 54.009 52.037 0.015 0.000 0.636 58 A CB -0.765 18.243 19.000 0.013 0.000 0.810 58 A HN 0.431 nan 8.150 nan 0.000 0.448 59 Q N -0.554 119.262 119.800 0.027 0.000 2.016 59 Q HA -0.195 4.145 4.340 0.000 0.000 0.200 59 Q C 2.397 178.420 176.000 0.039 0.000 0.978 59 Q CA 2.415 58.238 55.803 0.033 0.000 0.833 59 Q CB -0.361 28.393 28.738 0.027 0.000 0.895 59 Q HN 0.591 nan 8.270 nan 0.000 0.427 60 K N 0.360 120.779 120.400 0.032 0.000 2.074 60 K HA -0.150 4.170 4.320 0.000 0.000 0.209 60 K C 1.974 178.601 176.600 0.045 0.000 1.048 60 K CA 1.780 58.087 56.287 0.033 0.000 0.926 60 K CB -1.410 31.104 32.500 0.023 0.000 0.713 60 K HN 0.514 nan 8.250 nan 0.000 0.444 61 A N 0.299 123.145 122.820 0.044 0.000 1.897 61 A HA 0.092 4.412 4.320 0.000 0.000 0.215 61 A C 2.571 180.220 177.584 0.108 0.000 1.181 61 A CA 1.574 53.643 52.037 0.053 0.000 0.620 61 A CB -0.315 18.697 19.000 0.020 0.000 0.821 61 A HN 0.327 nan 8.150 nan 0.000 0.443 62 V N 0.267 120.249 119.914 0.113 0.000 2.626 62 V HA -0.185 3.935 4.120 0.000 0.000 0.252 62 V C 3.055 179.250 176.094 0.168 0.000 1.067 62 V CA 2.433 64.845 62.300 0.187 0.000 1.081 62 V CB -1.189 30.716 31.823 0.136 0.000 0.686 62 V HN 0.795 nan 8.190 nan 0.000 0.468 63 E N 0.159 120.421 120.200 0.103 0.000 2.051 63 E HA -0.164 4.186 4.350 0.000 0.000 0.192 63 E C 2.242 178.888 176.600 0.077 0.000 0.991 63 E CA 1.999 58.441 56.400 0.069 0.000 0.799 63 E CB -1.061 28.668 29.700 0.048 0.000 0.748 63 E HN 0.631 nan 8.360 nan 0.000 0.449 64 L N -0.699 120.584 121.223 0.099 0.000 2.141 64 L HA 0.246 4.586 4.340 0.000 0.000 0.209 64 L C 2.692 179.662 176.870 0.166 0.000 1.094 64 L CA 2.223 57.125 54.840 0.103 0.000 0.763 64 L CB -1.343 40.771 42.059 0.092 0.000 0.908 64 L HN 0.561 nan 8.230 nan 0.000 0.437 65 F N 0.389 120.355 119.950 0.026 0.000 2.146 65 F HA -0.090 4.437 4.527 0.000 0.000 0.298 65 F C 2.491 178.304 175.800 0.023 0.000 1.096 65 F CA 1.705 59.726 58.000 0.034 0.000 1.275 65 F CB -0.342 38.690 39.000 0.054 0.000 1.008 65 F HN 0.276 nan 8.300 nan 0.000 0.480 66 K N 0.067 120.388 120.400 -0.131 0.000 2.211 66 K HA -0.139 4.181 4.320 0.000 0.000 0.203 66 K C 2.425 178.936 176.600 -0.148 0.000 1.050 66 K CA 1.339 57.484 56.287 -0.236 0.000 0.945 66 K CB -0.325 32.109 32.500 -0.108 0.000 0.732 66 K HN 0.356 nan 8.250 nan 0.000 0.451 67 R N 1.135 121.600 120.500 -0.057 0.000 2.041 67 R HA -0.007 4.333 4.340 0.000 0.000 0.221 67 R C 2.390 178.681 176.300 -0.016 0.000 1.196 67 R CA 1.570 57.653 56.100 -0.029 0.000 0.969 67 R CB -1.736 28.566 30.300 0.002 0.000 0.858 67 R HN 0.170 nan 8.270 nan 0.000 0.444 68 T N 0.428 115.001 114.554 0.031 0.000 2.665 68 T HA -0.093 4.257 4.350 0.000 0.000 0.268 68 T C 0.553 175.291 174.700 0.064 0.000 1.035 68 T CA 1.101 63.237 62.100 0.061 0.000 1.151 68 T CB -0.326 68.605 68.868 0.105 0.000 0.862 68 T HN 0.628 nan 8.240 nan 0.000 0.438 69 R N 2.111 122.654 120.500 0.071 0.000 3.146 69 R HA -0.138 4.202 4.340 0.000 0.000 0.250 69 R C -0.178 176.215 176.300 0.156 0.000 0.912 69 R CA 0.594 56.716 56.100 0.037 0.000 0.633 69 R CB -2.026 28.221 30.300 -0.090 0.000 1.180 69 R HN 0.715 nan 8.270 nan 0.000 0.464 70 T N -5.186 109.534 114.554 0.277 0.000 2.742 70 T HA 0.499 4.849 4.350 0.000 0.000 0.282 70 T C 1.088 175.913 174.700 0.209 0.000 1.025 70 T CA -0.629 61.583 62.100 0.187 0.000 1.020 70 T CB 1.649 70.589 68.868 0.120 0.000 1.317 70 T HN -0.122 nan 8.240 nan 0.000 0.538 71 V N 0.925 120.914 119.914 0.126 0.000 2.379 71 V HA 0.039 4.159 4.120 0.000 0.000 0.245 71 V C 3.120 179.245 176.094 0.050 0.000 1.044 71 V CA 2.089 64.451 62.300 0.102 0.000 1.036 71 V CB -1.521 30.341 31.823 0.065 0.000 0.664 71 V HN 1.040 nan 8.190 nan 0.000 0.453 72 A N 1.231 124.076 122.820 0.042 0.000 1.858 72 A HA -0.250 4.070 4.320 0.000 0.000 0.216 72 A C 2.519 180.096 177.584 -0.011 0.000 1.190 72 A CA 2.801 54.843 52.037 0.008 0.000 0.617 72 A CB -1.194 17.819 19.000 0.021 0.000 0.827 72 A HN 0.614 nan 8.150 nan 0.000 0.443 73 T N -2.675 111.907 114.554 0.046 0.000 2.788 73 T HA -0.244 4.106 4.350 0.000 0.000 0.268 73 T C 1.843 176.416 174.700 -0.212 0.000 1.044 73 T CA 1.811 63.938 62.100 0.045 0.000 1.139 73 T CB -0.653 68.372 68.868 0.261 0.000 0.867 73 T HN 0.613 nan 8.240 nan 0.000 0.454 74 H N 2.469 121.221 119.070 -0.530 0.000 2.267 74 H HA -0.007 4.549 4.556 0.000 0.000 0.297 74 H C 2.420 177.422 175.328 -0.544 0.000 1.080 74 H CA 1.970 57.392 56.048 -1.043 0.000 1.278 74 H CB -0.382 29.012 29.762 -0.614 0.000 1.365 74 H HN 0.385 nan 8.280 nan 0.000 0.489 75 R N -0.015 120.219 120.500 -0.444 0.000 2.105 75 R HA -0.084 4.256 4.340 0.000 0.000 0.239 75 R C 2.282 178.413 176.300 -0.282 0.000 1.135 75 R CA 1.301 57.159 56.100 -0.405 0.000 0.967 75 R CB -0.001 30.163 30.300 -0.227 0.000 0.861 75 R HN 0.188 nan 8.270 nan 0.000 0.442 76 K N 0.394 120.670 120.400 -0.206 0.000 2.217 76 K HA 0.015 4.335 4.320 0.000 0.000 0.202 76 K C 1.913 178.436 176.600 -0.128 0.000 1.051 76 K CA 1.243 57.452 56.287 -0.130 0.000 0.952 76 K CB -0.025 32.433 32.500 -0.071 0.000 0.736 76 K HN 0.193 nan 8.250 nan 0.000 0.453 77 A N 0.511 123.217 122.820 -0.189 0.000 1.935 77 A HA -0.112 4.208 4.320 0.000 0.000 0.214 77 A C 2.148 179.654 177.584 -0.130 0.000 1.178 77 A CA 0.968 52.932 52.037 -0.121 0.000 0.640 77 A CB -0.224 18.715 19.000 -0.102 0.000 0.825 77 A HN 0.185 nan 8.150 nan 0.000 0.447 78 Q N 0.338 119.991 119.800 -0.245 0.000 2.167 78 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 78 Q C 2.094 178.010 176.000 -0.140 0.000 0.970 78 Q CA 2.013 57.695 55.803 -0.202 0.000 0.855 78 Q CB -0.328 28.197 28.738 -0.356 0.000 0.911 78 Q HN 0.665 nan 8.270 nan 0.000 0.438 79 R N -0.877 119.536 120.500 -0.146 0.000 2.093 79 R HA 0.027 4.367 4.340 0.000 0.000 0.224 79 R C 1.966 178.228 176.300 -0.064 0.000 1.101 79 R CA 1.049 57.090 56.100 -0.098 0.000 0.979 79 R CB -0.318 29.924 30.300 -0.096 0.000 0.877 79 R HN 0.270 nan 8.270 nan 0.000 0.441 80 A N 0.719 123.504 122.820 -0.058 0.000 1.865 80 A HA -0.118 4.202 4.320 0.000 0.000 0.217 80 A C 2.249 179.821 177.584 -0.020 0.000 1.191 80 A CA 1.726 53.744 52.037 -0.031 0.000 0.623 80 A CB -0.764 18.224 19.000 -0.020 0.000 0.826 80 A HN 0.206 nan 8.150 nan 0.000 0.444 81 V N 1.147 121.048 119.914 -0.022 0.000 2.255 81 V HA -0.305 3.815 4.120 0.000 0.000 0.247 81 V C 2.340 178.424 176.094 -0.016 0.000 1.051 81 V CA 2.227 64.520 62.300 -0.012 0.000 1.018 81 V CB -1.035 30.782 31.823 -0.010 0.000 0.641 81 V HN 0.568 nan 8.190 nan 0.000 0.445 82 N N 0.216 118.898 118.700 -0.030 0.000 2.137 82 N HA -0.139 4.601 4.740 0.000 0.000 0.190 82 N C 1.683 177.181 175.510 -0.020 0.000 1.017 82 N CA 1.363 54.394 53.050 -0.031 0.000 0.859 82 N CB -0.402 38.059 38.487 -0.044 0.000 1.002 82 N HN 0.422 nan 8.380 nan 0.000 0.428 83 L N 0.818 122.031 121.223 -0.017 0.000 2.465 83 L HA 0.055 4.396 4.340 0.000 0.000 0.224 83 L C 0.549 177.425 176.870 0.010 0.000 1.145 83 L CA 0.141 54.977 54.840 -0.007 0.000 0.834 83 L CB -0.238 41.816 42.059 -0.009 0.000 0.944 83 L HN 0.041 nan 8.230 nan 0.000 0.451 84 I N 0.566 121.145 120.570 0.016 0.000 2.573 84 I HA -0.102 4.068 4.170 0.000 0.000 0.295 84 I C 2.128 178.280 176.117 0.059 0.000 1.141 84 I CA 0.106 61.430 61.300 0.041 0.000 1.364 84 I CB 0.018 38.044 38.000 0.045 0.000 1.447 84 I HN 0.286 nan 8.210 nan 0.000 0.571 85 H N 6.322 125.434 119.070 0.070 0.000 2.296 85 H HA -0.249 4.307 4.556 0.000 0.000 0.291 85 H C 0.944 176.339 175.328 0.113 0.000 1.074 85 H CA 1.487 57.582 56.048 0.078 0.000 1.176 85 H CB -0.797 29.020 29.762 0.091 0.000 1.357 85 H HN 0.523 nan 8.280 nan 0.000 0.520 86 F N 2.133 122.087 119.950 0.006 0.000 2.548 86 F HA -0.026 4.501 4.527 0.000 0.000 0.403 86 F C 1.519 177.304 175.800 -0.026 0.000 1.004 86 F CA 0.613 58.626 58.000 0.022 0.000 1.177 86 F CB 0.704 39.734 39.000 0.051 0.000 0.974 86 F HN 0.426 nan 8.300 nan 0.000 0.541 87 Q N 3.842 123.476 119.800 -0.278 0.000 2.302 87 Q HA -0.057 4.283 4.340 0.000 0.000 0.202 87 Q C 1.626 177.440 176.000 -0.309 0.000 0.936 87 Q CA 1.054 56.669 55.803 -0.313 0.000 0.886 87 Q CB -0.126 28.334 28.738 -0.462 0.000 0.986 87 Q HN 0.750 nan 8.270 nan 0.000 0.487 88 H N -0.171 118.813 119.070 -0.144 0.000 2.547 88 H HA 0.131 4.687 4.556 0.000 0.000 0.266 88 H C 0.545 176.053 175.328 0.300 0.000 0.988 88 H CA 0.080 56.144 56.048 0.027 0.000 1.147 88 H CB 0.286 29.995 29.762 -0.087 0.000 1.365 88 H HN -0.002 nan 8.280 nan 0.000 0.589 89 S N 0.658 116.662 115.700 0.507 0.000 2.546 89 S HA -0.120 4.350 4.470 0.000 0.000 0.290 89 S C 1.079 175.843 174.600 0.273 0.000 1.290 89 S CA -0.400 58.048 58.200 0.413 0.000 1.069 89 S CB 0.333 63.716 63.200 0.304 0.000 0.846 89 S HN 0.354 nan 8.310 nan 0.000 0.495 90 Y N 3.839 124.217 120.300 0.131 0.000 2.420 90 Y HA 0.106 4.656 4.550 -0.000 0.000 0.292 90 Y C 2.102 178.041 175.900 0.064 0.000 1.119 90 Y CA 1.244 59.396 58.100 0.087 0.000 1.229 90 Y CB 0.013 38.515 38.460 0.071 0.000 1.026 90 Y HN 0.743 nan 8.280 nan 0.000 0.554 91 E N 0.523 120.784 120.200 0.101 0.000 2.153 91 E HA -0.231 4.119 4.350 0.000 0.000 0.194 91 E C 1.997 178.571 176.600 -0.043 0.000 0.988 91 E CA 0.982 57.395 56.400 0.021 0.000 0.811 91 E CB -0.146 29.585 29.700 0.051 0.000 0.746 91 E HN 0.461 nan 8.360 nan 0.000 0.466 92 K N 1.048 121.437 120.400 -0.018 0.000 2.009 92 K HA -0.205 4.115 4.320 0.000 0.000 0.210 92 K C 2.451 178.998 176.600 -0.089 0.000 1.049 92 K CA 2.328 58.599 56.287 -0.027 0.000 0.929 92 K CB -0.038 32.470 32.500 0.013 0.000 0.714 92 K HN 0.038 nan 8.250 nan 0.000 0.440 93 K N 1.511 121.809 120.400 -0.171 0.000 2.057 93 K HA -0.191 4.129 4.320 0.000 0.000 0.207 93 K C 1.944 178.407 176.600 -0.228 0.000 1.049 93 K CA 1.990 58.146 56.287 -0.217 0.000 0.931 93 K CB -0.533 31.771 32.500 -0.327 0.000 0.714 93 K HN 0.276 nan 8.250 nan 0.000 0.440 94 K N -0.258 119.953 120.400 -0.315 0.000 2.009 94 K HA -0.029 4.291 4.320 0.000 0.000 0.210 94 K C 2.681 179.232 176.600 -0.081 0.000 1.049 94 K CA 1.792 57.960 56.287 -0.198 0.000 0.929 94 K CB -0.923 31.476 32.500 -0.167 0.000 0.714 94 K HN 0.309 nan 8.250 nan 0.000 0.440 95 L N 0.806 121.996 121.223 -0.056 0.000 2.042 95 L HA -0.206 4.134 4.340 0.000 0.000 0.210 95 L C 2.376 179.253 176.870 0.012 0.000 1.076 95 L CA 2.434 57.272 54.840 -0.004 0.000 0.749 95 L CB -1.542 40.521 42.059 0.006 0.000 0.893 95 L HN 0.248 nan 8.230 nan 0.000 0.432 96 Q N -0.665 119.127 119.800 -0.014 0.000 2.124 96 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 96 Q C 2.346 178.352 176.000 0.009 0.000 0.977 96 Q CA 2.201 58.004 55.803 0.001 0.000 0.850 96 Q CB -0.354 28.370 28.738 -0.024 0.000 0.901 96 Q HN 0.765 nan 8.270 nan 0.000 0.429 97 R N -0.855 119.636 120.500 -0.015 0.000 2.075 97 R HA -0.137 4.203 4.340 0.000 0.000 0.232 97 R C 2.046 178.354 176.300 0.012 0.000 1.126 97 R CA 1.362 57.456 56.100 -0.010 0.000 0.963 97 R CB -0.005 30.279 30.300 -0.027 0.000 0.858 97 R HN 0.277 nan 8.270 nan 0.000 0.435 98 Q N 0.690 120.503 119.800 0.023 0.000 2.045 98 Q HA -0.209 4.131 4.340 0.000 0.000 0.206 98 Q C 2.273 178.315 176.000 0.070 0.000 0.991 98 Q CA 1.790 57.615 55.803 0.035 0.000 0.851 98 Q CB -0.407 28.357 28.738 0.043 0.000 0.911 98 Q HN 0.457 nan 8.270 nan 0.000 0.418 99 I N 1.298 121.960 120.570 0.152 0.000 2.127 99 I HA -0.304 3.866 4.170 0.000 0.000 0.241 99 I C 1.811 178.034 176.117 0.177 0.000 1.075 99 I CA 1.539 63.022 61.300 0.306 0.000 1.334 99 I CB -0.435 37.734 38.000 0.282 0.000 1.040 99 I HN 0.105 nan 8.210 nan 0.000 0.405 100 D N 0.810 121.259 120.400 0.082 0.000 2.133 100 D HA -0.177 4.463 4.640 0.000 0.000 0.195 100 D C 2.262 178.527 176.300 -0.058 0.000 0.997 100 D CA 1.259 55.264 54.000 0.008 0.000 0.840 100 D CB -0.331 40.466 40.800 -0.006 0.000 0.947 100 D HN 0.275 nan 8.370 nan 0.000 0.452 101 L N -0.103 121.093 121.223 -0.045 0.000 2.083 101 L HA -0.140 4.200 4.340 0.000 0.000 0.209 101 L C 2.359 179.170 176.870 -0.097 0.000 1.083 101 L CA 0.536 55.329 54.840 -0.079 0.000 0.752 101 L CB -0.101 41.961 42.059 0.005 0.000 0.899 101 L HN -0.012 nan 8.230 nan 0.000 0.433 102 V N -0.264 119.598 119.914 -0.086 0.000 2.323 102 V HA -0.261 3.859 4.120 0.000 0.000 0.244 102 V C 2.340 178.363 176.094 -0.119 0.000 1.041 102 V CA 1.353 63.557 62.300 -0.160 0.000 1.025 102 V CB -0.306 31.236 31.823 -0.469 0.000 0.656 102 V HN 0.333 nan 8.190 nan 0.000 0.451 103 L N 0.333 121.507 121.223 -0.081 0.000 2.129 103 L HA -0.277 4.063 4.340 0.000 0.000 0.212 103 L C 2.927 179.714 176.870 -0.138 0.000 1.087 103 L CA 2.268 57.044 54.840 -0.106 0.000 0.757 103 L CB -0.913 41.082 42.059 -0.107 0.000 0.896 103 L HN 0.501 nan 8.230 nan 0.000 0.434 104 K N -0.078 120.178 120.400 -0.241 0.000 1.991 104 K HA -0.153 4.167 4.320 0.000 0.000 0.207 104 K C 1.567 177.992 176.600 -0.292 0.000 1.045 104 K CA 1.625 57.684 56.287 -0.379 0.000 0.937 104 K CB -1.322 30.735 32.500 -0.738 0.000 0.720 104 K HN 0.428 nan 8.250 nan 0.000 0.438 105 Y N 0.887 121.165 120.300 -0.036 0.000 2.490 105 Y HA 0.210 4.760 4.550 0.000 0.000 0.281 105 Y C 0.270 176.144 175.900 -0.042 0.000 1.174 105 Y CA -0.592 57.486 58.100 -0.036 0.000 1.295 105 Y CB 0.380 38.816 38.460 -0.039 0.000 1.062 105 Y HN 0.209 nan 8.280 nan 0.000 0.522 106 N N 0.014 118.746 118.700 0.053 0.000 2.295 106 N HA 0.174 4.914 4.740 0.000 0.000 0.293 106 N C -1.112 174.399 175.510 0.002 0.000 1.040 106 N CA -0.350 52.710 53.050 0.017 0.000 0.840 106 N CB 1.959 40.431 38.487 -0.025 0.000 1.468 106 N HN -0.162 nan 8.380 nan 0.000 0.478 107 T N 2.729 117.289 114.554 0.011 0.000 2.782 107 T HA 0.275 4.625 4.350 0.000 0.000 0.298 107 T C 1.125 175.837 174.700 0.021 0.000 0.944 107 T CA -0.396 61.711 62.100 0.013 0.000 1.001 107 T CB 0.021 68.898 68.868 0.015 0.000 0.932 107 T HN 0.173 nan 8.240 nan 0.000 0.524 108 L N 2.545 123.786 121.223 0.032 0.000 2.473 108 L HA 0.464 4.805 4.340 0.000 0.000 0.265 108 L C 1.019 177.926 176.870 0.061 0.000 1.243 108 L CA -0.178 54.702 54.840 0.066 0.000 0.822 108 L CB -0.358 41.766 42.059 0.109 0.000 1.101 108 L HN 0.867 nan 8.230 nan 0.000 0.507 109 K N 0.000 120.446 120.400 0.077 0.000 2.780 109 K HA 0.000 4.320 4.320 0.000 0.000 0.191 109 K CA 0.000 56.323 56.287 0.060 0.000 0.838 109 K CB 0.000 32.528 32.500 0.047 0.000 1.064 109 K HN 0.000 nan 8.250 nan 0.000 0.543