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 3bbo_1_Z DATA FIRST_RESID 62 DATA SEQUENCE KREAELKEIR SKTTEQLQEE VVDLKGELFM LRLQKSARNE FKSSDFRRMK DATA SEQUENCE KQVARMLTVK REREI 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 62 K HA 0.000 nan 4.320 nan 0.000 0.191 62 K C 0.000 176.609 176.600 0.015 0.000 0.988 62 K CA 0.000 56.297 56.287 0.016 0.000 0.838 62 K CB 0.000 32.508 32.500 0.013 0.000 1.064 63 R N 1.290 121.798 120.500 0.012 0.000 2.502 63 R HA 0.298 4.638 4.340 0.000 0.000 0.298 63 R C -0.357 175.948 176.300 0.009 0.000 1.018 63 R CA -0.328 55.778 56.100 0.010 0.000 0.899 63 R CB 1.730 32.035 30.300 0.008 0.000 1.181 63 R HN 0.446 nan 8.270 nan 0.000 0.444 64 E N 2.317 122.522 120.200 0.009 0.000 2.274 64 E HA -0.004 4.346 4.350 0.000 0.000 0.194 64 E C -0.251 176.352 176.600 0.006 0.000 0.996 64 E CA 0.577 56.982 56.400 0.008 0.000 0.840 64 E CB 0.384 30.089 29.700 0.008 0.000 0.772 64 E HN 0.589 nan 8.360 nan 0.000 0.491 65 A N 1.725 124.548 122.820 0.004 0.000 2.431 65 A HA 0.260 4.580 4.320 0.000 0.000 0.318 65 A C -0.752 176.834 177.584 0.003 0.000 1.330 65 A CA -0.610 51.429 52.037 0.003 0.000 0.804 65 A CB 0.452 19.452 19.000 0.001 0.000 1.135 65 A HN 0.152 nan 8.150 nan 0.000 0.483 66 E N 1.202 121.404 120.200 0.003 0.000 2.436 66 E HA 0.000 4.350 4.350 0.000 0.000 0.262 66 E C 0.922 177.524 176.600 0.003 0.000 1.063 66 E CA -0.186 56.216 56.400 0.003 0.000 0.944 66 E CB 0.957 30.659 29.700 0.003 0.000 0.950 66 E HN 0.721 nan 8.360 nan 0.000 0.444 67 L N 2.866 124.090 121.223 0.003 0.000 2.093 67 L HA -0.196 4.144 4.340 0.000 0.000 0.208 67 L C 1.920 178.790 176.870 0.002 0.000 1.085 67 L CA 1.480 56.321 54.840 0.002 0.000 0.755 67 L CB -0.029 42.031 42.059 0.002 0.000 0.904 67 L HN 0.481 nan 8.230 nan 0.000 0.435 68 K N -0.419 119.982 120.400 0.002 0.000 2.218 68 K HA -0.238 4.082 4.320 0.000 0.000 0.205 68 K C 1.970 178.571 176.600 0.001 0.000 1.046 68 K CA 1.370 57.658 56.287 0.001 0.000 0.933 68 K CB -0.130 32.371 32.500 0.002 0.000 0.728 68 K HN 0.412 nan 8.250 nan 0.000 0.454 69 E N 1.452 121.653 120.200 0.001 0.000 2.051 69 E HA -0.100 4.250 4.350 0.000 0.000 0.189 69 E C 1.932 178.532 176.600 0.000 0.000 0.979 69 E CA 0.775 57.176 56.400 0.001 0.000 0.803 69 E CB 0.054 29.755 29.700 0.001 0.000 0.761 69 E HN 0.275 nan 8.360 nan 0.000 0.451 70 I N 0.906 121.476 120.570 0.000 0.000 2.361 70 I HA -0.238 3.932 4.170 0.000 0.000 0.251 70 I C 2.934 179.050 176.117 -0.001 0.000 1.133 70 I CA 0.936 62.236 61.300 -0.001 0.000 1.413 70 I CB -0.356 37.644 38.000 -0.001 0.000 1.073 70 I HN 0.065 nan 8.210 nan 0.000 0.424 71 R N 0.929 121.429 120.500 -0.000 0.000 2.066 71 R HA -0.141 4.199 4.340 0.000 0.000 0.232 71 R C 2.446 178.746 176.300 -0.000 0.000 1.131 71 R CA 1.898 57.998 56.100 -0.000 0.000 0.955 71 R CB -0.090 30.210 30.300 0.000 0.000 0.851 71 R HN 0.198 nan 8.270 nan 0.000 0.432 72 S N 0.814 116.514 115.700 -0.000 0.000 2.368 72 S HA -0.052 4.418 4.470 0.000 0.000 0.225 72 S C 0.449 175.048 174.600 -0.001 0.000 1.030 72 S CA 0.946 59.146 58.200 -0.000 0.000 0.999 72 S CB -0.068 63.132 63.200 0.000 0.000 0.844 72 S HN 0.248 nan 8.310 nan 0.000 0.459 73 K N 2.184 122.584 120.400 -0.001 0.000 2.436 73 K HA 0.094 4.414 4.320 0.000 0.000 0.275 73 K C 0.483 177.082 176.600 -0.002 0.000 0.999 73 K CA 0.220 56.506 56.287 -0.001 0.000 0.980 73 K CB 0.323 32.822 32.500 -0.002 0.000 0.919 73 K HN 0.186 nan 8.250 nan 0.000 0.484 74 T N 0.136 114.689 114.554 -0.002 0.000 2.766 74 T HA -0.051 4.299 4.350 0.000 0.000 0.295 74 T C 1.691 176.389 174.700 -0.003 0.000 1.024 74 T CA 0.230 62.329 62.100 -0.002 0.000 1.018 74 T CB 0.709 69.576 68.868 -0.002 0.000 1.002 74 T HN 0.667 nan 8.240 nan 0.000 0.532 75 T N 0.859 115.411 114.554 -0.003 0.000 2.803 75 T HA -0.097 4.253 4.350 0.000 0.000 0.269 75 T C 1.627 176.324 174.700 -0.004 0.000 1.052 75 T CA 1.685 63.783 62.100 -0.004 0.000 1.136 75 T CB -0.396 68.470 68.868 -0.004 0.000 0.864 75 T HN 0.588 nan 8.240 nan 0.000 0.467 76 E N 0.881 121.079 120.200 -0.004 0.000 2.015 76 E HA -0.087 4.263 4.350 0.000 0.000 0.191 76 E C 2.531 179.128 176.600 -0.005 0.000 0.991 76 E CA 1.059 57.456 56.400 -0.004 0.000 0.802 76 E CB -0.390 29.308 29.700 -0.004 0.000 0.759 76 E HN 0.569 nan 8.360 nan 0.000 0.447 77 Q N 0.562 120.360 119.800 -0.004 0.000 2.167 77 Q HA -0.038 4.302 4.340 0.000 0.000 0.202 77 Q C 2.426 178.424 176.000 -0.004 0.000 0.970 77 Q CA 0.468 56.269 55.803 -0.004 0.000 0.855 77 Q CB -0.398 28.339 28.738 -0.003 0.000 0.911 77 Q HN 0.297 nan 8.270 nan 0.000 0.438 78 L N 0.557 121.778 121.223 -0.004 0.000 2.005 78 L HA -0.231 4.109 4.340 0.000 0.000 0.207 78 L C 2.644 179.511 176.870 -0.006 0.000 1.072 78 L CA 1.541 56.379 54.840 -0.004 0.000 0.744 78 L CB -0.229 41.827 42.059 -0.004 0.000 0.895 78 L HN 0.253 nan 8.230 nan 0.000 0.433 79 Q N -0.417 119.379 119.800 -0.006 0.000 2.170 79 Q HA -0.309 4.032 4.340 0.000 0.000 0.203 79 Q C 2.003 177.998 176.000 -0.009 0.000 0.976 79 Q CA 1.994 57.792 55.803 -0.008 0.000 0.858 79 Q CB 0.017 28.751 28.738 -0.008 0.000 0.907 79 Q HN 0.498 nan 8.270 nan 0.000 0.433 80 E N 0.964 121.160 120.200 -0.007 0.000 2.072 80 E HA -0.228 4.122 4.350 0.000 0.000 0.191 80 E C 1.662 178.257 176.600 -0.008 0.000 0.985 80 E CA 1.675 58.071 56.400 -0.008 0.000 0.801 80 E CB -0.159 29.537 29.700 -0.006 0.000 0.750 80 E HN 0.477 nan 8.360 nan 0.000 0.452 81 E N -0.433 119.763 120.200 -0.007 0.000 2.160 81 E HA -0.164 4.186 4.350 0.000 0.000 0.195 81 E C 1.812 178.407 176.600 -0.009 0.000 0.991 81 E CA 1.419 57.814 56.400 -0.007 0.000 0.810 81 E CB 0.083 29.780 29.700 -0.006 0.000 0.742 81 E HN 0.224 nan 8.360 nan 0.000 0.466 82 V N 0.356 120.264 119.914 -0.009 0.000 2.626 82 V HA -0.179 3.941 4.120 0.000 0.000 0.252 82 V C 2.192 178.278 176.094 -0.013 0.000 1.067 82 V CA 1.118 63.412 62.300 -0.011 0.000 1.081 82 V CB 0.129 31.945 31.823 -0.011 0.000 0.686 82 V HN 0.210 nan 8.190 nan 0.000 0.468 83 V N 0.116 120.022 119.914 -0.013 0.000 2.649 83 V HA -0.114 4.006 4.120 0.000 0.000 0.248 83 V C 1.991 178.078 176.094 -0.012 0.000 1.054 83 V CA 1.683 63.974 62.300 -0.014 0.000 1.073 83 V CB -0.453 31.362 31.823 -0.014 0.000 0.699 83 V HN 0.515 nan 8.190 nan 0.000 0.463 84 D N 0.416 120.809 120.400 -0.011 0.000 2.137 84 D HA -0.043 4.597 4.640 0.000 0.000 0.202 84 D C 2.111 178.403 176.300 -0.014 0.000 0.970 84 D CA 0.958 54.952 54.000 -0.010 0.000 0.837 84 D CB -0.109 40.686 40.800 -0.009 0.000 0.981 84 D HN 0.278 nan 8.370 nan 0.000 0.475 85 L N 0.635 121.849 121.223 -0.015 0.000 2.109 85 L HA -0.029 4.311 4.340 0.000 0.000 0.207 85 L C 1.380 178.237 176.870 -0.021 0.000 1.086 85 L CA 0.569 55.397 54.840 -0.020 0.000 0.760 85 L CB -0.576 41.473 42.059 -0.017 0.000 0.910 85 L HN 0.105 nan 8.230 nan 0.000 0.437 86 K N -0.267 120.124 120.400 -0.015 0.000 2.136 86 K HA 0.283 4.603 4.320 0.000 0.000 0.237 86 K C 1.177 177.778 176.600 0.003 0.000 1.048 86 K CA 0.126 56.407 56.287 -0.008 0.000 0.880 86 K CB 0.251 32.742 32.500 -0.016 0.000 1.105 86 K HN 0.065 nan 8.250 nan 0.000 0.507 87 G N 0.420 109.238 108.800 0.030 0.000 3.163 87 G HA2 -0.422 3.538 3.960 0.000 0.000 0.227 87 G HA3 -0.422 3.538 3.960 0.000 0.000 0.227 87 G C 1.097 176.046 174.900 0.082 0.000 1.300 87 G CA 0.678 45.825 45.100 0.077 0.000 0.867 87 G HN 0.795 nan 8.290 nan 0.000 0.533 88 E N 0.354 120.555 120.200 0.001 0.000 2.110 88 E HA 0.068 4.419 4.350 0.000 0.000 0.193 88 E C 2.556 179.087 176.600 -0.115 0.000 0.988 88 E CA 1.064 57.422 56.400 -0.070 0.000 0.804 88 E CB -0.034 29.613 29.700 -0.088 0.000 0.745 88 E HN 0.577 nan 8.360 nan 0.000 0.458 89 L N 0.435 121.621 121.223 -0.063 0.000 2.083 89 L HA -0.156 4.184 4.340 0.000 0.000 0.209 89 L C 2.294 179.155 176.870 -0.015 0.000 1.083 89 L CA 0.988 55.783 54.840 -0.075 0.000 0.752 89 L CB -0.117 41.931 42.059 -0.018 0.000 0.899 89 L HN 0.087 nan 8.230 nan 0.000 0.433 90 F N 0.061 119.955 119.950 -0.094 0.000 2.234 90 F HA -0.227 4.300 4.527 0.000 0.000 0.299 90 F C 2.216 177.967 175.800 -0.081 0.000 1.087 90 F CA 1.629 59.589 58.000 -0.067 0.000 1.340 90 F CB -0.163 38.808 39.000 -0.049 0.000 1.031 90 F HN 0.167 nan 8.300 nan 0.000 0.500 91 M N 0.225 119.716 119.600 -0.181 0.000 2.175 91 M HA -0.102 4.378 4.480 0.000 0.000 0.264 91 M C 1.771 177.870 176.300 -0.334 0.000 1.063 91 M CA 1.763 56.892 55.300 -0.286 0.000 1.119 91 M CB -0.761 31.724 32.600 -0.192 0.000 1.377 91 M HN 0.231 nan 8.290 nan 0.000 0.415 92 L N -0.821 120.186 121.223 -0.360 0.000 2.083 92 L HA -0.181 4.159 4.340 0.000 0.000 0.209 92 L C 2.494 179.302 176.870 -0.102 0.000 1.083 92 L CA 0.799 55.372 54.840 -0.446 0.000 0.752 92 L CB -0.820 40.752 42.059 -0.812 0.000 0.899 92 L HN 0.217 nan 8.230 nan 0.000 0.433 93 R N -0.026 120.393 120.500 -0.135 0.000 2.092 93 R HA -0.093 4.247 4.340 0.000 0.000 0.231 93 R C 2.153 178.360 176.300 -0.155 0.000 1.119 93 R CA 0.994 57.048 56.100 -0.076 0.000 0.970 93 R CB -0.908 29.341 30.300 -0.084 0.000 0.864 93 R HN 0.247 nan 8.270 nan 0.000 0.440 94 L N 1.719 122.748 121.223 -0.323 0.000 2.083 94 L HA -0.154 4.186 4.340 0.000 0.000 0.209 94 L C 1.923 178.717 176.870 -0.126 0.000 1.083 94 L CA 1.781 56.449 54.840 -0.286 0.000 0.752 94 L CB -0.308 41.522 42.059 -0.383 0.000 0.899 94 L HN 0.142 nan 8.230 nan 0.000 0.433 95 Q N -0.965 118.785 119.800 -0.084 0.000 2.269 95 Q HA -0.156 4.184 4.340 0.000 0.000 0.201 95 Q C 1.968 178.009 176.000 0.068 0.000 0.946 95 Q CA 0.892 56.703 55.803 0.012 0.000 0.877 95 Q CB -0.053 28.702 28.738 0.029 0.000 0.963 95 Q HN 0.475 nan 8.270 nan 0.000 0.472 96 K N 0.545 120.998 120.400 0.088 0.000 2.366 96 K HA -0.028 4.292 4.320 0.000 0.000 0.198 96 K C 1.696 178.303 176.600 0.011 0.000 1.044 96 K CA 0.533 56.861 56.287 0.067 0.000 0.973 96 K CB 0.240 32.810 32.500 0.117 0.000 0.767 96 K HN 0.015 nan 8.250 nan 0.000 0.475 97 S N 0.981 116.678 115.700 -0.004 0.000 2.398 97 S HA -0.206 4.264 4.470 0.000 0.000 0.220 97 S C 1.980 176.577 174.600 -0.006 0.000 1.038 97 S CA 1.561 59.754 58.200 -0.012 0.000 1.080 97 S CB -0.442 62.742 63.200 -0.028 0.000 1.039 97 S HN 0.542 nan 8.310 nan 0.000 0.419 98 A N 0.792 123.611 122.820 -0.002 0.000 1.832 98 A HA 0.215 4.536 4.320 0.000 0.000 0.214 98 A C 1.350 178.936 177.584 0.003 0.000 1.242 98 A CA 0.855 52.893 52.037 0.002 0.000 0.603 98 A CB -0.040 18.963 19.000 0.006 0.000 0.902 98 A HN 0.295 nan 8.150 nan 0.000 0.455 99 R N 0.754 121.262 120.500 0.014 0.000 2.867 99 R HA 0.057 4.397 4.340 0.000 0.000 0.288 99 R C -1.925 174.402 176.300 0.045 0.000 1.360 99 R CA -0.431 55.676 56.100 0.013 0.000 1.042 99 R CB 0.173 30.478 30.300 0.009 0.000 1.287 99 R HN 0.727 nan 8.270 nan 0.000 0.404 100 N N 3.795 122.521 118.700 0.043 0.000 2.440 100 N HA -0.076 4.664 4.740 0.000 0.000 0.265 100 N C 0.527 176.133 175.510 0.160 0.000 1.239 100 N CA 0.204 53.337 53.050 0.137 0.000 0.909 100 N CB 0.909 39.429 38.487 0.055 0.000 1.066 100 N HN 0.715 nan 8.380 nan 0.000 0.474 101 E N 1.399 121.758 120.200 0.264 0.000 2.299 101 E HA -0.038 4.312 4.350 0.000 0.000 0.193 101 E C -0.100 176.592 176.600 0.154 0.000 0.998 101 E CA 0.106 56.599 56.400 0.155 0.000 0.851 101 E CB -0.084 29.667 29.700 0.086 0.000 0.795 101 E HN 0.398 nan 8.360 nan 0.000 0.492 102 F N 1.991 122.021 119.950 0.132 0.000 2.110 102 F HA 0.279 4.806 4.527 0.000 0.000 0.267 102 F C 0.633 176.524 175.800 0.152 0.000 1.141 102 F CA -0.202 57.906 58.000 0.181 0.000 1.197 102 F CB 0.203 39.389 39.000 0.310 0.000 1.674 102 F HN -0.255 nan 8.300 nan 0.000 0.512 103 K N -0.664 120.001 120.400 0.441 0.000 2.270 103 K HA 0.277 4.597 4.320 0.000 0.000 0.255 103 K C 0.504 177.271 176.600 0.280 0.000 0.936 103 K CA -0.223 56.201 56.287 0.229 0.000 0.809 103 K CB 1.573 34.169 32.500 0.159 0.000 1.131 103 K HN 0.395 nan 8.250 nan 0.000 0.427 104 S N 0.145 115.854 115.700 0.015 0.000 2.465 104 S HA -0.201 4.269 4.470 0.000 0.000 0.241 104 S C 1.911 176.624 174.600 0.188 0.000 1.000 104 S CA 1.487 59.665 58.200 -0.036 0.000 0.964 104 S CB -0.221 62.896 63.200 -0.139 0.000 0.763 104 S HN 0.520 nan 8.310 nan 0.000 0.512 105 S N 1.483 117.282 115.700 0.165 0.000 2.400 105 S HA -0.197 4.273 4.470 0.000 0.000 0.232 105 S C 1.760 176.459 174.600 0.166 0.000 1.025 105 S CA 1.563 59.845 58.200 0.136 0.000 0.993 105 S CB -0.656 62.605 63.200 0.101 0.000 0.808 105 S HN 0.714 nan 8.310 nan 0.000 0.478 106 D N -0.764 119.784 120.400 0.247 0.000 2.213 106 D HA -0.018 4.622 4.640 0.000 0.000 0.205 106 D C 1.533 177.894 176.300 0.103 0.000 0.961 106 D CA 0.652 54.740 54.000 0.147 0.000 0.853 106 D CB -0.127 40.740 40.800 0.111 0.000 0.967 106 D HN 0.420 nan 8.370 nan 0.000 0.496 107 F N 1.673 121.626 119.950 0.006 0.000 2.075 107 F HA 0.012 4.539 4.527 0.000 0.000 0.297 107 F C 2.741 178.540 175.800 -0.002 0.000 1.113 107 F CA 0.998 58.992 58.000 -0.010 0.000 1.218 107 F CB -0.578 38.416 39.000 -0.010 0.000 0.984 107 F HN -0.161 nan 8.300 nan 0.000 0.472 108 R N -0.215 120.418 120.500 0.222 0.000 2.120 108 R HA -0.126 4.214 4.340 0.000 0.000 0.234 108 R C 2.308 178.654 176.300 0.076 0.000 1.123 108 R CA 1.200 57.370 56.100 0.117 0.000 0.975 108 R CB -0.378 29.975 30.300 0.088 0.000 0.866 108 R HN 0.260 nan 8.270 nan 0.000 0.446 109 R N 0.563 121.107 120.500 0.074 0.000 2.090 109 R HA -0.084 4.256 4.340 0.000 0.000 0.228 109 R C 2.188 178.500 176.300 0.019 0.000 1.110 109 R CA 1.128 57.253 56.100 0.042 0.000 0.973 109 R CB -0.100 30.225 30.300 0.042 0.000 0.869 109 R HN 0.035 nan 8.270 nan 0.000 0.440 110 M N 1.475 121.077 119.600 0.003 0.000 2.106 110 M HA -0.180 4.300 4.480 0.000 0.000 0.259 110 M C 1.532 177.827 176.300 -0.009 0.000 1.068 110 M CA 1.862 57.144 55.300 -0.030 0.000 1.100 110 M CB -0.025 32.520 32.600 -0.092 0.000 1.351 110 M HN 0.022 nan 8.290 nan 0.000 0.404 111 K N -0.412 119.996 120.400 0.012 0.000 2.025 111 K HA -0.133 4.187 4.320 0.000 0.000 0.207 111 K C 2.022 178.631 176.600 0.014 0.000 1.049 111 K CA 1.574 57.871 56.287 0.018 0.000 0.933 111 K CB -0.253 32.267 32.500 0.033 0.000 0.714 111 K HN 0.401 nan 8.250 nan 0.000 0.438 112 K N 1.218 121.629 120.400 0.018 0.000 2.063 112 K HA -0.194 4.126 4.320 0.000 0.000 0.208 112 K C 2.293 178.898 176.600 0.009 0.000 1.048 112 K CA 1.532 57.828 56.287 0.015 0.000 0.928 112 K CB -0.102 32.409 32.500 0.018 0.000 0.713 112 K HN 0.225 nan 8.250 nan 0.000 0.442 113 Q N 0.416 120.220 119.800 0.006 0.000 2.061 113 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 113 Q C 2.138 178.137 176.000 -0.001 0.000 0.984 113 Q CA 1.566 57.370 55.803 0.001 0.000 0.846 113 Q CB -0.151 28.584 28.738 -0.004 0.000 0.902 113 Q HN 0.117 nan 8.270 nan 0.000 0.421 114 V N 0.665 120.578 119.914 -0.002 0.000 2.970 114 V HA -0.117 4.003 4.120 0.000 0.000 0.260 114 V C 1.882 177.977 176.094 0.001 0.000 1.100 114 V CA 1.341 63.639 62.300 -0.002 0.000 1.122 114 V CB -0.591 31.230 31.823 -0.003 0.000 0.721 114 V HN 0.321 nan 8.190 nan 0.000 0.483 115 A N -0.174 122.648 122.820 0.004 0.000 2.238 115 A HA -0.009 4.311 4.320 0.000 0.000 0.208 115 A C 2.290 179.877 177.584 0.004 0.000 1.177 115 A CA 0.898 52.938 52.037 0.005 0.000 0.804 115 A CB -0.361 18.644 19.000 0.009 0.000 0.823 115 A HN 0.487 nan 8.150 nan 0.000 0.482 116 R N -1.334 119.167 120.500 0.003 0.000 2.316 116 R HA 0.259 4.599 4.340 0.000 0.000 0.201 116 R C 1.622 177.922 176.300 0.001 0.000 0.888 116 R CA 0.331 56.433 56.100 0.002 0.000 1.041 116 R CB -0.096 30.205 30.300 0.003 0.000 1.115 116 R HN 0.479 nan 8.270 nan 0.000 0.559 117 M N 0.540 120.140 119.600 -0.001 0.000 2.062 117 M HA -0.119 4.361 4.480 0.000 0.000 0.259 117 M C 1.688 177.987 176.300 -0.002 0.000 1.076 117 M CA 1.529 56.828 55.300 -0.002 0.000 1.122 117 M CB -0.318 32.280 32.600 -0.004 0.000 1.312 117 M HN 0.058 nan 8.290 nan 0.000 0.412 118 L N 0.309 121.530 121.223 -0.002 0.000 2.263 118 L HA -0.179 4.161 4.340 0.000 0.000 0.216 118 L C 2.448 179.317 176.870 -0.001 0.000 1.111 118 L CA 1.573 56.411 54.840 -0.002 0.000 0.773 118 L CB -1.572 40.486 42.059 -0.002 0.000 0.906 118 L HN 0.356 nan 8.230 nan 0.000 0.439 119 T N -0.904 113.649 114.554 -0.000 0.000 2.708 119 T HA -0.145 4.205 4.350 0.000 0.000 0.266 119 T C 1.846 176.546 174.700 -0.000 0.000 1.037 119 T CA 1.836 63.937 62.100 0.000 0.000 1.146 119 T CB -0.310 68.558 68.868 0.001 0.000 0.865 119 T HN 0.377 nan 8.240 nan 0.000 0.435 120 V N -0.445 119.468 119.914 -0.001 0.000 3.052 120 V HA 0.206 4.326 4.120 0.000 0.000 0.254 120 V C 1.897 177.991 176.094 -0.002 0.000 1.100 120 V CA 0.688 62.987 62.300 -0.001 0.000 1.112 120 V CB -0.604 31.219 31.823 -0.001 0.000 0.738 120 V HN 0.305 nan 8.190 nan 0.000 0.469 121 K N 0.651 121.050 120.400 -0.002 0.000 2.362 121 K HA 0.021 4.341 4.320 0.000 0.000 0.200 121 K C 2.169 178.767 176.600 -0.003 0.000 1.046 121 K CA 1.370 57.656 56.287 -0.003 0.000 0.952 121 K CB -0.087 32.411 32.500 -0.004 0.000 0.753 121 K HN 0.520 nan 8.250 nan 0.000 0.466 122 R N -0.313 120.185 120.500 -0.002 0.000 2.257 122 R HA 0.045 4.385 4.340 0.000 0.000 0.195 122 R C 1.951 178.250 176.300 -0.001 0.000 0.921 122 R CA 0.193 56.292 56.100 -0.002 0.000 1.069 122 R CB 0.246 30.545 30.300 -0.002 0.000 1.115 122 R HN 0.176 nan 8.270 nan 0.000 0.571 123 E N 1.226 121.426 120.200 -0.001 0.000 2.051 123 E HA -0.167 4.183 4.350 0.000 0.000 0.189 123 E C 1.887 178.486 176.600 -0.001 0.000 0.979 123 E CA 0.930 57.330 56.400 -0.001 0.000 0.803 123 E CB 0.239 29.939 29.700 -0.000 0.000 0.761 123 E HN -0.072 nan 8.360 nan 0.000 0.451 124 R N 1.630 122.130 120.500 -0.001 0.000 2.236 124 R HA 0.049 4.389 4.340 0.000 0.000 0.208 124 R C 0.470 176.769 176.300 -0.002 0.000 1.036 124 R CA 0.332 56.431 56.100 -0.001 0.000 1.001 124 R CB -0.203 30.096 30.300 -0.001 0.000 0.896 124 R HN 0.166 nan 8.270 nan 0.000 0.464 125 E N 0.544 120.743 120.200 -0.002 0.000 2.438 125 E HA -0.038 4.312 4.350 0.000 0.000 0.261 125 E C 0.040 176.639 176.600 -0.002 0.000 1.103 125 E CA 0.276 56.674 56.400 -0.002 0.000 0.959 125 E CB 0.330 30.029 29.700 -0.003 0.000 0.958 125 E HN 0.080 nan 8.360 nan 0.000 0.447 126 I N 0.000 120.569 120.570 -0.002 0.000 0.000 126 I HA 0.000 4.170 4.170 0.000 0.000 0.000 126 I CA 0.000 61.299 61.300 -0.002 0.000 0.000 126 I CB 0.000 37.999 38.000 -0.002 0.000 0.000 126 I HN 0.000 nan 8.210 nan 0.000 0.000