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 1kli_1_L DATA FIRST_RESID 84 DATA SEQUENCE HKDDQLIcVN ENGGcEQYcS DHTGTKRScR cHEGYSLLAD GVScTPTVEY DATA SEQUENCE PCGKIPILEK R 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 84 H HA 0.000 nan 4.556 nan 0.000 0.296 84 H C 0.000 175.327 175.328 -0.001 0.000 0.993 84 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 84 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 85 K N 1.447 121.927 120.400 0.132 0.000 2.262 85 K HA 0.074 4.395 4.320 0.002 0.000 0.200 85 K C 0.651 177.272 176.600 0.034 0.000 1.058 85 K CA 1.139 57.466 56.287 0.067 0.000 0.974 85 K CB 0.342 32.876 32.500 0.057 0.000 0.910 85 K HN 0.064 nan 8.250 nan 0.000 0.484 86 D N 0.739 121.154 120.400 0.026 0.000 2.018 86 D HA 0.050 4.691 4.640 0.002 0.000 0.296 86 D C -0.034 176.265 176.300 -0.002 0.000 1.100 86 D CA 0.564 54.570 54.000 0.010 0.000 0.986 86 D CB -0.388 40.416 40.800 0.007 0.000 1.127 86 D HN 0.092 nan 8.370 nan 0.000 0.421 87 D N -0.747 119.647 120.400 -0.011 0.000 4.121 87 D HA -0.193 4.448 4.640 0.002 0.000 0.291 87 D C -0.479 175.817 176.300 -0.007 0.000 2.247 87 D CA 0.970 54.960 54.000 -0.016 0.000 1.125 87 D CB -0.465 40.315 40.800 -0.033 0.000 1.032 87 D HN 0.519 nan 8.370 nan 0.000 1.224 88 Q N -1.492 118.303 119.800 -0.008 0.000 3.213 88 Q HA -0.179 4.162 4.340 0.002 0.000 0.028 88 Q C -0.020 175.980 176.000 -0.000 0.000 1.698 88 Q CA 0.366 56.167 55.803 -0.004 0.000 0.249 88 Q CB -0.378 28.359 28.738 -0.003 0.000 0.584 88 Q HN 0.423 nan 8.270 nan 0.000 0.322 89 L N 1.199 122.422 121.223 -0.000 0.000 2.519 89 L HA 0.234 4.575 4.340 0.002 0.000 0.194 89 L C 0.966 177.833 176.870 -0.004 0.000 1.072 89 L CA 0.599 55.440 54.840 0.002 0.000 0.845 89 L CB -0.147 41.916 42.059 0.006 0.000 1.138 89 L HN 0.661 nan 8.230 nan 0.000 0.487 90 I N 1.178 121.745 120.570 -0.005 0.000 2.769 90 I HA -0.137 4.034 4.170 0.002 0.000 0.285 90 I C 1.693 177.804 176.117 -0.010 0.000 1.173 90 I CA 0.203 61.498 61.300 -0.009 0.000 1.389 90 I CB 0.171 38.168 38.000 -0.006 0.000 1.404 90 I HN 0.327 nan 8.210 nan 0.000 0.544 91 c N 5.728 124.319 118.600 -0.016 0.000 2.410 91 c HA -0.115 4.456 4.570 0.002 0.000 0.281 91 c C 2.612 176.698 174.090 -0.005 0.000 1.318 91 c CA 0.467 56.789 56.329 -0.012 0.000 1.776 91 c CB -0.579 41.919 42.510 -0.020 0.000 1.942 91 c HN 0.749 nan 8.230 nan 0.000 0.508 92 V N 1.001 120.911 119.914 -0.007 0.000 2.759 92 V HA -0.123 3.998 4.120 0.002 0.000 0.256 92 V C 0.602 176.695 176.094 -0.002 0.000 1.080 92 V CA 1.300 63.598 62.300 -0.003 0.000 1.101 92 V CB -0.825 30.996 31.823 -0.005 0.000 0.698 92 V HN 0.645 nan 8.190 nan 0.000 0.477 93 N N 1.029 119.728 118.700 -0.002 0.000 2.439 93 N HA 0.294 5.035 4.740 0.002 0.000 0.249 93 N C -0.237 175.272 175.510 -0.001 0.000 1.003 93 N CA -0.249 52.800 53.050 -0.002 0.000 0.942 93 N CB 0.546 39.032 38.487 -0.002 0.000 1.115 93 N HN 0.327 nan 8.380 nan 0.000 0.505 94 E N 1.477 121.676 120.200 -0.000 0.000 2.440 94 E HA -0.347 4.004 4.350 0.002 0.000 0.246 94 E C -0.279 176.320 176.600 -0.002 0.000 1.165 94 E CA 0.044 56.444 56.400 -0.001 0.000 0.726 94 E CB -1.061 28.639 29.700 -0.000 0.000 1.271 94 E HN 0.762 nan 8.360 nan 0.000 0.397 95 N N -1.213 117.487 118.700 -0.000 0.000 2.708 95 N HA -0.269 4.473 4.740 0.002 0.000 0.251 95 N C 0.666 176.175 175.510 -0.001 0.000 1.123 95 N CA 2.518 55.569 53.050 0.002 0.000 0.739 95 N CB -1.255 37.231 38.487 -0.003 0.000 1.113 95 N HN 0.912 nan 8.380 nan 0.000 0.561 96 G N -1.878 106.920 108.800 -0.002 0.000 2.168 96 G HA2 -0.033 3.928 3.960 0.002 0.000 0.257 96 G HA3 -0.033 3.928 3.960 0.002 0.000 0.257 96 G C 1.618 176.517 174.900 -0.002 0.000 0.997 96 G CA 1.086 46.185 45.100 -0.003 0.000 0.708 96 G HN 1.747 nan 8.290 nan 0.000 0.520 97 G N -2.438 106.359 108.800 -0.003 0.000 2.179 97 G HA2 -0.199 3.762 3.960 0.002 0.000 0.260 97 G HA3 -0.199 3.762 3.960 0.002 0.000 0.260 97 G C 0.782 175.676 174.900 -0.010 0.000 0.977 97 G CA 0.693 45.791 45.100 -0.003 0.000 0.641 97 G HN 1.598 nan 8.290 nan 0.000 0.533 98 c N 0.476 119.067 118.600 -0.014 0.000 2.605 98 c HA 0.476 5.047 4.570 0.002 0.000 0.404 98 c C 1.927 175.985 174.090 -0.054 0.000 1.284 98 c CA 0.428 56.740 56.329 -0.029 0.000 2.199 98 c CB 1.244 43.741 42.510 -0.023 0.000 2.647 98 c HN 0.616 nan 8.230 nan 0.000 0.604 99 E N 0.333 120.485 120.200 -0.080 0.000 2.112 99 E HA -0.101 4.250 4.350 0.002 0.000 0.190 99 E C 1.313 177.804 176.600 -0.182 0.000 0.979 99 E CA 1.203 57.536 56.400 -0.111 0.000 0.814 99 E CB 0.256 29.887 29.700 -0.115 0.000 0.762 99 E HN 0.766 nan 8.360 nan 0.000 0.460 100 Q N -1.202 118.448 119.800 -0.249 0.000 2.965 100 Q HA 0.168 4.509 4.340 0.002 0.000 0.217 100 Q C -0.430 175.378 176.000 -0.320 0.000 1.113 100 Q CA -0.541 54.989 55.803 -0.456 0.000 0.373 100 Q CB 0.282 28.549 28.738 -0.785 0.000 5.238 100 Q HN 0.062 nan 8.270 nan 0.000 0.337 101 Y N 0.115 120.395 120.300 -0.032 0.000 2.301 101 Y HA 0.390 4.942 4.550 0.003 0.000 0.325 101 Y C -0.029 175.856 175.900 -0.025 0.000 1.203 101 Y CA -1.509 56.578 58.100 -0.022 0.000 1.255 101 Y CB 0.958 39.410 38.460 -0.013 0.000 1.232 101 Y HN 0.310 nan 8.280 nan 0.000 0.501 102 c N 1.510 120.194 118.600 0.141 0.000 2.626 102 c HA 0.846 5.417 4.570 0.002 0.000 0.310 102 c C -0.814 173.274 174.090 -0.004 0.000 1.191 102 c CA -0.316 56.040 56.329 0.046 0.000 1.517 102 c CB 0.625 43.147 42.510 0.021 0.000 2.102 102 c HN 0.828 nan 8.230 nan 0.000 0.479 103 S N 3.920 119.579 115.700 -0.068 0.000 2.557 103 S HA 0.465 4.936 4.470 0.002 0.000 0.291 103 S C -1.381 173.021 174.600 -0.331 0.000 1.116 103 S CA -0.505 57.588 58.200 -0.178 0.000 0.992 103 S CB 1.245 64.328 63.200 -0.194 0.000 1.028 103 S HN 0.810 nan 8.310 nan 0.000 0.484 104 D N 2.213 122.446 120.400 -0.279 0.000 2.264 104 D HA 0.329 4.970 4.640 0.002 0.000 0.249 104 D C -0.304 175.779 176.300 -0.361 0.000 1.070 104 D CA -0.004 53.850 54.000 -0.244 0.000 0.912 104 D CB 0.677 41.415 40.800 -0.103 0.000 1.193 104 D HN 0.484 nan 8.370 nan 0.000 0.427 105 H N -0.198 118.875 119.070 0.005 0.000 2.771 105 H HA 0.242 4.796 4.556 -0.003 0.000 0.367 105 H C -0.090 175.239 175.328 0.002 0.000 1.172 105 H CA -0.491 55.559 56.048 0.003 0.000 1.186 105 H CB 1.273 31.038 29.762 0.004 0.000 1.790 105 H HN 0.144 nan 8.280 nan 0.000 0.556 106 T N 1.818 116.462 114.554 0.150 0.000 2.778 106 T HA 0.316 4.667 4.350 0.002 0.000 0.282 106 T C 0.927 175.664 174.700 0.061 0.000 0.983 106 T CA 1.185 63.329 62.100 0.074 0.000 1.193 106 T CB -0.375 68.523 68.868 0.051 0.000 0.938 106 T HN 0.898 nan 8.240 nan 0.000 0.523 107 G N 3.694 112.520 108.800 0.042 0.000 2.587 107 G HA2 -0.210 3.751 3.960 0.002 0.000 0.212 107 G HA3 -0.210 3.751 3.960 0.002 0.000 0.212 107 G C 0.123 175.044 174.900 0.035 0.000 1.327 107 G CA -0.464 44.655 45.100 0.032 0.000 0.898 107 G HN 0.689 nan 8.290 nan 0.000 0.551 108 T N 2.428 116.999 114.554 0.027 0.000 4.508 108 T HA 0.427 4.778 4.350 0.002 0.000 0.232 108 T C 0.381 175.104 174.700 0.037 0.000 1.027 108 T CA 0.788 62.903 62.100 0.025 0.000 0.999 108 T CB -0.479 68.398 68.868 0.015 0.000 1.402 108 T HN 0.540 nan 8.240 nan 0.000 1.003 109 K N 1.718 122.155 120.400 0.062 0.000 2.435 109 K HA 0.671 4.992 4.320 0.002 0.000 0.251 109 K C -0.485 176.182 176.600 0.111 0.000 0.954 109 K CA -1.131 55.215 56.287 0.099 0.000 0.820 109 K CB 2.365 34.948 32.500 0.139 0.000 1.292 109 K HN 0.026 nan 8.250 nan 0.000 0.436 110 R N 1.143 121.718 120.500 0.125 0.000 2.566 110 R HA 0.347 4.688 4.340 0.002 0.000 0.271 110 R C -1.785 174.586 176.300 0.118 0.000 1.071 110 R CA -0.385 55.757 56.100 0.070 0.000 0.915 110 R CB 2.167 32.481 30.300 0.024 0.000 1.228 110 R HN 0.671 nan 8.270 nan 0.000 0.449 111 S N 2.427 118.173 115.700 0.076 0.000 2.647 111 S HA 0.467 4.938 4.470 0.002 0.000 0.300 111 S C -0.629 174.005 174.600 0.056 0.000 1.129 111 S CA -0.457 57.814 58.200 0.118 0.000 1.029 111 S CB 0.995 64.363 63.200 0.281 0.000 1.007 111 S HN 0.631 nan 8.310 nan 0.000 0.484 112 c N 3.282 121.914 118.600 0.052 0.000 2.398 112 c HA 0.691 5.262 4.570 0.002 0.000 0.364 112 c C 0.767 174.890 174.090 0.055 0.000 1.219 112 c CA -0.725 55.627 56.329 0.039 0.000 2.312 112 c CB 0.253 42.772 42.510 0.014 0.000 2.428 112 c HN 0.826 nan 8.230 nan 0.000 0.564 113 R N 0.265 120.806 120.500 0.067 0.000 2.836 113 R HA 0.719 5.060 4.340 0.002 0.000 0.269 113 R C -1.582 174.745 176.300 0.045 0.000 1.010 113 R CA -0.451 55.705 56.100 0.094 0.000 0.930 113 R CB 1.624 32.017 30.300 0.155 0.000 1.218 113 R HN 0.718 nan 8.270 nan 0.000 0.473 114 c N 0.182 118.821 118.600 0.065 0.000 2.707 114 c HA 0.421 4.992 4.570 0.002 0.000 0.313 114 c C 0.153 174.334 174.090 0.152 0.000 1.209 114 c CA -0.855 55.462 56.329 -0.019 0.000 1.635 114 c CB 1.316 43.842 42.510 0.027 0.000 2.206 114 c HN 0.704 nan 8.230 nan 0.000 0.485 115 H N 1.306 120.397 119.070 0.035 0.000 2.822 115 H HA 0.068 4.627 4.556 0.004 0.000 0.373 115 H C 0.358 175.870 175.328 0.307 0.000 1.223 115 H CA 0.818 57.038 56.048 0.288 0.000 1.436 115 H CB 0.611 30.507 29.762 0.223 0.000 1.439 115 H HN 0.783 nan 8.280 nan 0.000 0.618 116 E N 0.222 120.500 120.200 0.130 0.000 2.442 116 E HA 0.056 4.407 4.350 0.002 0.000 0.262 116 E C 0.602 177.408 176.600 0.344 0.000 1.004 116 E CA 0.952 57.468 56.400 0.192 0.000 0.928 116 E CB 0.037 29.789 29.700 0.087 0.000 0.937 116 E HN 0.869 nan 8.360 nan 0.000 0.446 117 G N 2.706 111.603 108.800 0.162 0.000 2.157 117 G HA2 -0.276 3.685 3.960 0.002 0.000 0.248 117 G HA3 -0.276 3.685 3.960 0.002 0.000 0.248 117 G C -0.694 174.086 174.900 -0.200 0.000 0.979 117 G CA 0.397 45.493 45.100 -0.008 0.000 0.650 117 G HN 0.487 nan 8.290 nan 0.000 0.529 118 Y N -0.155 120.188 120.300 0.070 0.000 2.553 118 Y HA 0.729 5.279 4.550 0.001 0.000 0.347 118 Y C 0.278 176.197 175.900 0.032 0.000 1.019 118 Y CA -0.695 57.430 58.100 0.042 0.000 1.032 118 Y CB 2.275 40.758 38.460 0.038 0.000 1.284 118 Y HN 0.124 nan 8.280 nan 0.000 0.466 119 S N 1.553 117.367 115.700 0.191 0.000 2.542 119 S HA 0.532 5.004 4.470 0.002 0.000 0.293 119 S C -1.583 173.073 174.600 0.093 0.000 1.089 119 S CA -0.628 57.638 58.200 0.110 0.000 0.961 119 S CB 1.596 64.835 63.200 0.065 0.000 1.062 119 S HN 0.503 nan 8.310 nan 0.000 0.483 120 L N 3.720 124.982 121.223 0.064 0.000 2.331 120 L HA 0.471 4.812 4.340 0.002 0.000 0.278 120 L C -0.555 176.336 176.870 0.035 0.000 1.106 120 L CA 0.071 54.936 54.840 0.042 0.000 0.824 120 L CB 0.111 42.192 42.059 0.036 0.000 1.142 120 L HN 0.589 nan 8.230 nan 0.000 0.443 121 L N 4.314 125.554 121.223 0.029 0.000 2.479 121 L HA 0.302 4.643 4.340 0.002 0.000 0.248 121 L C 1.626 178.508 176.870 0.021 0.000 1.205 121 L CA -0.060 54.794 54.840 0.024 0.000 0.817 121 L CB 0.521 42.593 42.059 0.021 0.000 1.162 121 L HN 0.837 nan 8.230 nan 0.000 0.486 122 A N 0.392 123.223 122.820 0.018 0.000 2.125 122 A HA -0.177 4.144 4.320 0.002 0.000 0.219 122 A C 1.514 179.108 177.584 0.017 0.000 1.156 122 A CA 1.440 53.488 52.037 0.017 0.000 0.671 122 A CB -0.714 18.295 19.000 0.015 0.000 0.794 122 A HN 0.914 nan 8.150 nan 0.000 0.459 123 D N -1.727 118.684 120.400 0.017 0.000 2.371 123 D HA 0.177 4.818 4.640 0.002 0.000 0.221 123 D C 1.277 177.587 176.300 0.017 0.000 0.986 123 D CA 0.949 54.960 54.000 0.018 0.000 0.899 123 D CB -0.813 39.998 40.800 0.019 0.000 0.902 123 D HN 0.751 nan 8.370 nan 0.000 0.530 124 G N -0.262 108.548 108.800 0.017 0.000 2.168 124 G HA2 -0.309 3.652 3.960 0.002 0.000 0.263 124 G HA3 -0.309 3.652 3.960 0.002 0.000 0.263 124 G C 0.925 175.833 174.900 0.014 0.000 0.977 124 G CA 1.318 46.429 45.100 0.019 0.000 0.659 124 G HN 1.020 nan 8.290 nan 0.000 0.533 125 V N -4.578 115.341 119.914 0.007 0.000 3.368 125 V HA 0.543 4.664 4.120 0.002 0.000 0.255 125 V C 1.067 177.149 176.094 -0.020 0.000 1.466 125 V CA 1.130 63.427 62.300 -0.005 0.000 1.095 125 V CB 0.399 32.220 31.823 -0.003 0.000 0.899 125 V HN 0.415 nan 8.190 nan 0.000 0.440 126 S N 0.786 116.480 115.700 -0.010 0.000 2.584 126 S HA 0.580 5.051 4.470 0.002 0.000 0.273 126 S C -0.222 174.372 174.600 -0.010 0.000 1.311 126 S CA -0.102 58.089 58.200 -0.015 0.000 1.034 126 S CB 1.183 64.384 63.200 0.001 0.000 0.939 126 S HN 0.651 nan 8.310 nan 0.000 0.513 127 c N 1.929 120.516 118.600 -0.021 0.000 2.417 127 c HA 0.790 5.361 4.570 0.002 0.000 0.324 127 c C 0.617 174.787 174.090 0.133 0.000 1.240 127 c CA -0.679 55.663 56.329 0.021 0.000 1.632 127 c CB 1.105 43.533 42.510 -0.136 0.000 2.241 127 c HN 0.834 nan 8.230 nan 0.000 0.499 128 T N 3.540 118.214 114.554 0.199 0.000 2.861 128 T HA 0.525 4.876 4.350 0.002 0.000 0.287 128 T C -2.850 171.944 174.700 0.156 0.000 1.003 128 T CA -1.356 60.848 62.100 0.174 0.000 0.977 128 T CB 1.335 70.247 68.868 0.074 0.000 0.996 128 T HN 0.358 nan 8.240 nan 0.000 0.448 129 P HA 0.152 nan 4.420 nan 0.000 0.266 129 P C 0.500 177.701 177.300 -0.165 0.000 1.195 129 P CA 0.060 62.985 63.100 -0.291 0.000 0.768 129 P CB 0.560 32.102 31.700 -0.263 0.000 0.838 130 T N -1.549 112.890 114.554 -0.192 0.000 3.003 130 T HA 0.306 4.657 4.350 0.002 0.000 0.261 130 T C 0.458 175.093 174.700 -0.109 0.000 1.003 130 T CA -0.090 61.949 62.100 -0.101 0.000 0.917 130 T CB -0.387 68.450 68.868 -0.051 0.000 1.084 130 T HN 0.256 nan 8.240 nan 0.000 0.522 131 V N -1.741 118.077 119.914 -0.159 0.000 3.126 131 V HA 0.609 4.730 4.120 0.002 0.000 0.314 131 V C 1.195 177.178 176.094 -0.186 0.000 1.138 131 V CA -0.975 61.245 62.300 -0.133 0.000 1.034 131 V CB 2.043 33.811 31.823 -0.091 0.000 1.075 131 V HN 0.134 nan 8.190 nan 0.000 0.442 132 E N 0.268 120.338 120.200 -0.217 0.000 2.106 132 E HA -0.086 4.265 4.350 0.002 0.000 0.192 132 E C -0.224 176.022 176.600 -0.590 0.000 0.984 132 E CA 1.381 57.520 56.400 -0.435 0.000 0.806 132 E CB 0.050 29.424 29.700 -0.543 0.000 0.750 132 E HN 0.764 nan 8.360 nan 0.000 0.458 133 Y N 1.365 121.629 120.300 -0.061 0.000 2.747 133 Y HA 0.319 4.870 4.550 0.001 0.000 0.362 133 Y C -2.160 173.698 175.900 -0.071 0.000 1.026 133 Y CA -2.783 55.285 58.100 -0.053 0.000 1.135 133 Y CB 0.754 39.197 38.460 -0.028 0.000 1.175 133 Y HN 0.071 nan 8.280 nan 0.000 0.643 134 P HA 0.116 nan 4.420 nan 0.000 0.271 134 P C 0.210 177.533 177.300 0.037 0.000 1.218 134 P CA -0.272 62.751 63.100 -0.127 0.000 0.780 134 P CB 1.151 32.537 31.700 -0.522 0.000 0.901 135 C N -0.237 119.113 119.300 0.084 0.000 2.703 135 C HA 0.537 4.998 4.460 0.002 0.000 0.411 135 C C 1.676 176.718 174.990 0.087 0.000 1.290 135 C CA 0.530 59.580 59.018 0.054 0.000 2.054 135 C CB -1.035 26.661 27.740 -0.073 0.000 2.732 135 C HN 1.009 nan 8.230 nan 0.000 0.650 136 G N 1.665 110.487 108.800 0.037 0.000 2.168 136 G HA2 -0.225 3.736 3.960 0.002 0.000 0.263 136 G HA3 -0.225 3.736 3.960 0.002 0.000 0.263 136 G C -0.250 174.686 174.900 0.060 0.000 0.977 136 G CA 0.892 46.012 45.100 0.032 0.000 0.659 136 G HN 0.953 nan 8.290 nan 0.000 0.533 137 K N -0.154 120.295 120.400 0.082 0.000 2.259 137 K HA 0.748 5.069 4.320 0.002 0.000 0.252 137 K C 0.135 176.776 176.600 0.068 0.000 0.936 137 K CA -0.739 55.595 56.287 0.079 0.000 0.810 137 K CB 1.226 33.781 32.500 0.093 0.000 1.143 137 K HN 0.164 nan 8.250 nan 0.000 0.427 138 I N 6.090 126.693 120.570 0.054 0.000 2.307 138 I HA 0.206 4.377 4.170 0.002 0.000 0.287 138 I C -1.666 174.487 176.117 0.061 0.000 1.054 138 I CA -2.216 59.114 61.300 0.050 0.000 1.218 138 I CB 1.392 39.411 38.000 0.032 0.000 1.398 138 I HN 0.450 nan 8.210 nan 0.000 0.475 139 P HA -0.264 nan 4.420 nan 0.000 0.216 139 P C 1.814 179.154 177.300 0.068 0.000 1.167 139 P CA 1.779 64.945 63.100 0.111 0.000 0.914 139 P CB 0.033 31.861 31.700 0.213 0.000 0.793 140 I N -4.365 116.238 120.570 0.055 0.000 2.530 140 I HA -0.186 3.985 4.170 0.002 0.000 0.257 140 I C 1.860 177.993 176.117 0.027 0.000 1.179 140 I CA 1.744 63.066 61.300 0.036 0.000 1.440 140 I CB -0.860 37.157 38.000 0.027 0.000 1.087 140 I HN -0.071 nan 8.210 nan 0.000 0.440 141 L N 0.332 121.572 121.223 0.027 0.000 2.298 141 L HA 0.075 4.416 4.340 0.002 0.000 0.209 141 L C 2.623 179.505 176.870 0.020 0.000 1.084 141 L CA 0.397 55.249 54.840 0.021 0.000 0.816 141 L CB -0.481 41.589 42.059 0.019 0.000 0.967 141 L HN 0.134 nan 8.230 nan 0.000 0.460 142 E N 1.020 121.235 120.200 0.025 0.000 2.204 142 E HA -0.165 4.186 4.350 0.002 0.000 0.194 142 E C 1.598 178.204 176.600 0.011 0.000 0.989 142 E CA 1.066 57.477 56.400 0.018 0.000 0.824 142 E CB 0.056 29.768 29.700 0.020 0.000 0.756 142 E HN 0.457 nan 8.360 nan 0.000 0.477 143 K N 0.251 120.659 120.400 0.013 0.000 2.374 143 K HA 0.131 4.452 4.320 0.002 0.000 0.196 143 K C 0.046 176.651 176.600 0.008 0.000 1.023 143 K CA -0.160 56.132 56.287 0.008 0.000 1.103 143 K CB 0.514 33.021 32.500 0.012 0.000 0.848 143 K HN -0.024 nan 8.250 nan 0.000 0.528 144 R N 0.000 120.506 120.500 0.010 0.000 2.786 144 R HA 0.000 4.341 4.340 0.002 0.000 0.208 144 R CA 0.000 56.105 56.100 0.009 0.000 0.921 144 R CB 0.000 30.303 30.300 0.006 0.000 0.687 144 R HN 0.000 nan 8.270 nan 0.000 0.535