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 2otl_1_I DATA FIRST_RESID 71 DATA SEQUENCE GVPPTAELIK DEAGFETGSG EPQEDFVADL SVDQVKQIAE QKHPDLLSYD DATA SEQUENCE LTNAAKEVVG TCTSLGVTIE 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 71 G HA2 0.000 nan 3.960 nan 0.000 0.000 71 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 71 G C 0.000 174.900 174.900 0.001 0.000 0.000 71 G CA 0.000 45.101 45.100 0.001 0.000 0.000 72 V N 4.781 124.695 119.914 0.001 0.000 2.572 72 V HA 0.354 4.474 4.120 -0.000 0.000 0.291 72 V C -1.282 174.811 176.094 -0.002 0.000 1.039 72 V CA -0.896 61.403 62.300 -0.001 0.000 1.055 72 V CB 0.764 32.586 31.823 -0.001 0.000 0.969 72 V HN 0.521 nan 8.190 nan 0.000 0.482 73 P HA 0.104 nan 4.420 nan 0.000 0.267 73 P C -2.456 174.842 177.300 -0.002 0.000 1.201 73 P CA -0.834 62.265 63.100 -0.001 0.000 0.775 73 P CB -0.362 31.338 31.700 -0.001 0.000 0.854 74 P HA -0.046 nan 4.420 nan 0.000 0.269 74 P C 0.906 178.204 177.300 -0.002 0.000 1.211 74 P CA 0.178 63.277 63.100 -0.001 0.000 0.781 74 P CB 0.213 31.913 31.700 0.001 0.000 0.877 75 T N 1.570 116.122 114.554 -0.004 0.000 2.708 75 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 75 T C 1.931 176.629 174.700 -0.002 0.000 1.037 75 T CA 2.081 64.177 62.100 -0.007 0.000 1.146 75 T CB -0.769 68.094 68.868 -0.009 0.000 0.865 75 T HN 0.543 nan 8.240 nan 0.000 0.435 76 A N 1.348 124.169 122.820 0.001 0.000 1.986 76 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 76 A C 2.150 179.740 177.584 0.011 0.000 1.171 76 A CA 1.910 53.950 52.037 0.006 0.000 0.640 76 A CB -0.489 18.515 19.000 0.007 0.000 0.811 76 A HN 0.612 nan 8.150 nan 0.000 0.451 77 E N -0.674 119.532 120.200 0.010 0.000 2.140 77 E HA 0.085 4.435 4.350 -0.000 0.000 0.191 77 E C 1.873 178.480 176.600 0.012 0.000 0.973 77 E CA 0.333 56.741 56.400 0.014 0.000 0.829 77 E CB -0.152 29.555 29.700 0.010 0.000 0.781 77 E HN 0.584 nan 8.360 nan 0.000 0.466 78 L N 0.933 122.159 121.223 0.005 0.000 2.127 78 L HA -0.190 4.150 4.340 -0.000 0.000 0.211 78 L C 2.264 179.138 176.870 0.006 0.000 1.089 78 L CA 0.979 55.820 54.840 0.001 0.000 0.757 78 L CB -0.274 41.780 42.059 -0.009 0.000 0.899 78 L HN 0.205 nan 8.230 nan 0.000 0.434 79 I N -0.475 120.100 120.570 0.008 0.000 2.286 79 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 79 I C 2.276 178.415 176.117 0.037 0.000 1.104 79 I CA 1.145 62.453 61.300 0.012 0.000 1.397 79 I CB -0.213 37.788 38.000 0.002 0.000 1.072 79 I HN 0.140 nan 8.210 nan 0.000 0.417 80 K N 0.611 121.038 120.400 0.045 0.000 2.360 80 K HA -0.153 4.167 4.320 -0.000 0.000 0.201 80 K C 1.335 177.977 176.600 0.070 0.000 1.046 80 K CA 0.946 57.279 56.287 0.076 0.000 0.945 80 K CB -0.065 32.474 32.500 0.065 0.000 0.750 80 K HN 0.361 nan 8.250 nan 0.000 0.464 81 D N 0.878 121.304 120.400 0.042 0.000 2.146 81 D HA -0.081 4.559 4.640 -0.000 0.000 0.209 81 D C 1.521 177.840 176.300 0.031 0.000 0.973 81 D CA 1.013 55.030 54.000 0.028 0.000 0.860 81 D CB 0.098 40.906 40.800 0.014 0.000 1.015 81 D HN 0.227 nan 8.370 nan 0.000 0.465 82 E N 0.679 120.898 120.200 0.031 0.000 2.338 82 E HA -0.048 4.302 4.350 -0.000 0.000 0.197 82 E C 1.728 178.364 176.600 0.061 0.000 1.007 82 E CA 0.475 56.894 56.400 0.031 0.000 0.849 82 E CB 0.172 29.882 29.700 0.017 0.000 0.774 82 E HN 0.134 nan 8.360 nan 0.000 0.506 83 A N 0.129 123.013 122.820 0.106 0.000 1.997 83 A HA 0.264 4.584 4.320 -0.000 0.000 0.212 83 A C 1.952 179.705 177.584 0.281 0.000 1.178 83 A CA 0.925 53.096 52.037 0.224 0.000 0.698 83 A CB -0.063 19.086 19.000 0.247 0.000 0.842 83 A HN 0.313 nan 8.150 nan 0.000 0.458 84 G N -2.309 106.568 108.800 0.128 0.000 2.157 84 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.248 84 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.248 84 G C -0.034 174.753 174.900 -0.188 0.000 0.979 84 G CA 0.332 45.398 45.100 -0.058 0.000 0.650 84 G HN 0.348 nan 8.290 nan 0.000 0.529 85 F N 0.301 120.250 119.950 -0.002 0.000 2.432 85 F HA 0.666 5.193 4.527 0.000 0.000 0.329 85 F C 1.283 177.084 175.800 0.002 0.000 1.076 85 F CA -0.644 57.358 58.000 0.002 0.000 1.018 85 F CB 1.534 40.538 39.000 0.006 0.000 1.201 85 F HN 0.027 nan 8.300 nan 0.000 0.489 86 E N -0.403 119.898 120.200 0.168 0.000 2.207 86 E HA 0.109 4.459 4.350 -0.000 0.000 0.197 86 E C 0.292 176.950 176.600 0.097 0.000 0.914 86 E CA 0.421 56.879 56.400 0.096 0.000 0.914 86 E CB -0.204 29.526 29.700 0.050 0.000 0.893 86 E HN 0.502 nan 8.360 nan 0.000 0.479 87 T N 0.173 114.791 114.554 0.108 0.000 2.788 87 T HA 0.559 4.909 4.350 -0.000 0.000 0.280 87 T C 0.572 175.319 174.700 0.078 0.000 0.984 87 T CA -0.261 61.887 62.100 0.080 0.000 0.972 87 T CB 1.153 70.064 68.868 0.071 0.000 1.039 87 T HN 0.245 nan 8.240 nan 0.000 0.530 88 G N 0.212 109.040 108.800 0.047 0.000 2.990 88 G HA2 0.593 4.553 3.960 -0.000 0.000 0.208 88 G HA3 0.593 4.553 3.960 -0.000 0.000 0.208 88 G C -0.546 174.366 174.900 0.021 0.000 1.334 88 G CA -0.689 44.426 45.100 0.026 0.000 1.024 88 G HN 0.861 nan 8.290 nan 0.000 0.574 89 S N -1.502 114.205 115.700 0.012 0.000 2.549 89 S HA 0.545 5.015 4.470 -0.000 0.000 0.297 89 S C 1.257 175.859 174.600 0.004 0.000 1.115 89 S CA 0.184 58.388 58.200 0.008 0.000 1.059 89 S CB 1.558 64.761 63.200 0.005 0.000 1.046 89 S HN 1.074 nan 8.310 nan 0.000 0.506 90 G N 0.394 109.193 108.800 -0.000 0.000 2.422 90 G HA2 0.086 4.046 3.960 -0.000 0.000 0.218 90 G HA3 0.086 4.046 3.960 -0.000 0.000 0.218 90 G C 0.107 175.001 174.900 -0.010 0.000 1.140 90 G CA 0.285 45.382 45.100 -0.003 0.000 0.775 90 G HN 0.794 nan 8.290 nan 0.000 0.545 91 E N 0.728 120.916 120.200 -0.019 0.000 2.343 91 E HA 0.216 4.566 4.350 -0.000 0.000 0.260 91 E C -2.785 173.792 176.600 -0.039 0.000 0.908 91 E CA -1.924 54.458 56.400 -0.030 0.000 0.814 91 E CB 2.881 32.557 29.700 -0.041 0.000 1.302 91 E HN 0.101 nan 8.360 nan 0.000 0.408 92 P HA -0.095 nan 4.420 nan 0.000 0.272 92 P C 0.314 177.594 177.300 -0.033 0.000 1.223 92 P CA 0.383 63.483 63.100 0.001 0.000 0.784 92 P CB 1.536 33.250 31.700 0.023 0.000 0.923 93 Q N -0.130 119.664 119.800 -0.011 0.000 2.414 93 Q HA -0.290 4.050 4.340 -0.000 0.000 0.150 93 Q C 0.989 176.669 176.000 -0.535 0.000 1.083 93 Q CA 2.211 57.926 55.803 -0.146 0.000 1.241 93 Q CB -1.298 27.438 28.738 -0.003 0.000 1.177 93 Q HN 0.627 nan 8.270 nan 0.000 0.985 94 E N -0.239 119.763 120.200 -0.330 0.000 2.276 94 E HA 0.028 4.378 4.350 -0.000 0.000 0.193 94 E C -0.423 175.983 176.600 -0.324 0.000 0.983 94 E CA 0.744 56.964 56.400 -0.300 0.000 0.861 94 E CB 0.453 30.058 29.700 -0.158 0.000 0.817 94 E HN 0.263 nan 8.360 nan 0.000 0.485 95 D N 0.411 120.642 120.400 -0.282 0.000 2.346 95 D HA 0.154 4.794 4.640 -0.000 0.000 0.255 95 D C -1.007 175.253 176.300 -0.067 0.000 1.276 95 D CA -0.241 53.658 54.000 -0.169 0.000 0.941 95 D CB 0.303 41.057 40.800 -0.076 0.000 1.199 95 D HN -0.000 nan 8.370 nan 0.000 0.537 96 F N 1.014 120.931 119.950 -0.055 0.000 2.504 96 F HA 0.016 4.543 4.527 -0.000 0.000 0.369 96 F C 1.680 177.407 175.800 -0.123 0.000 1.082 96 F CA -0.455 57.493 58.000 -0.087 0.000 1.216 96 F CB 1.138 40.094 39.000 -0.074 0.000 1.108 96 F HN 0.077 nan 8.300 nan 0.000 0.554 97 V N 2.621 122.536 119.914 0.002 0.000 2.721 97 V HA 0.223 4.343 4.120 -0.000 0.000 0.236 97 V C 0.879 176.565 176.094 -0.681 0.000 1.116 97 V CA 0.679 62.838 62.300 -0.234 0.000 1.148 97 V CB -0.170 31.520 31.823 -0.220 0.000 0.886 97 V HN 0.752 nan 8.190 nan 0.000 0.490 98 A N -0.314 122.065 122.820 -0.735 0.000 2.312 98 A HA 0.733 5.053 4.320 -0.000 0.000 0.310 98 A C -1.265 176.088 177.584 -0.385 0.000 1.139 98 A CA -0.283 51.227 52.037 -0.878 0.000 0.886 98 A CB 1.290 19.814 19.000 -0.794 0.000 1.350 98 A HN 0.426 nan 8.150 nan 0.000 0.479 99 D N -2.098 118.166 120.400 -0.226 0.000 2.626 99 D HA 0.755 5.395 4.640 -0.000 0.000 0.278 99 D C -0.940 175.311 176.300 -0.083 0.000 1.211 99 D CA -0.232 53.672 54.000 -0.160 0.000 0.903 99 D CB 1.645 42.373 40.800 -0.120 0.000 1.408 99 D HN 0.454 nan 8.370 nan 0.000 0.454 100 L N -0.419 120.754 121.223 -0.082 0.000 2.816 100 L HA 0.702 5.042 4.340 -0.000 0.000 0.262 100 L C -1.093 175.748 176.870 -0.047 0.000 1.106 100 L CA -0.662 54.149 54.840 -0.049 0.000 0.973 100 L CB 1.867 43.894 42.059 -0.053 0.000 1.570 100 L HN 0.615 nan 8.230 nan 0.000 0.379 101 S N -1.754 113.925 115.700 -0.035 0.000 2.685 101 S HA 0.508 4.978 4.470 -0.000 0.000 0.282 101 S C 0.352 174.935 174.600 -0.029 0.000 1.159 101 S CA -0.515 57.666 58.200 -0.031 0.000 0.833 101 S CB 1.491 64.678 63.200 -0.020 0.000 1.151 101 S HN 0.241 nan 8.310 nan 0.000 0.485 102 V N 1.137 121.036 119.914 -0.025 0.000 2.307 102 V HA -0.116 4.004 4.120 -0.000 0.000 0.245 102 V C 2.104 178.187 176.094 -0.019 0.000 1.045 102 V CA 2.118 64.406 62.300 -0.021 0.000 1.024 102 V CB -0.873 30.940 31.823 -0.016 0.000 0.651 102 V HN 0.907 nan 8.190 nan 0.000 0.449 103 D N -0.507 119.883 120.400 -0.016 0.000 2.264 103 D HA -0.158 4.482 4.640 -0.000 0.000 0.208 103 D C 2.279 178.568 176.300 -0.018 0.000 0.966 103 D CA 0.981 54.972 54.000 -0.015 0.000 0.864 103 D CB 0.046 40.840 40.800 -0.011 0.000 0.933 103 D HN 0.571 nan 8.370 nan 0.000 0.499 104 Q N 0.128 119.917 119.800 -0.018 0.000 2.083 104 Q HA -0.065 4.275 4.340 -0.000 0.000 0.198 104 Q C 2.377 178.362 176.000 -0.025 0.000 0.969 104 Q CA 0.696 56.487 55.803 -0.018 0.000 0.838 104 Q CB 0.290 29.019 28.738 -0.015 0.000 0.900 104 Q HN 0.134 nan 8.270 nan 0.000 0.436 105 V N 1.091 120.989 119.914 -0.028 0.000 2.667 105 V HA -0.187 3.933 4.120 -0.000 0.000 0.252 105 V C 1.809 177.880 176.094 -0.040 0.000 1.065 105 V CA 1.432 63.712 62.300 -0.033 0.000 1.083 105 V CB -0.325 31.479 31.823 -0.032 0.000 0.692 105 V HN 0.252 nan 8.190 nan 0.000 0.468 106 K N -0.155 120.225 120.400 -0.034 0.000 2.211 106 K HA -0.153 4.167 4.320 -0.000 0.000 0.203 106 K C 2.251 178.818 176.600 -0.055 0.000 1.050 106 K CA 1.165 57.429 56.287 -0.039 0.000 0.945 106 K CB -0.095 32.392 32.500 -0.023 0.000 0.732 106 K HN 0.561 nan 8.250 nan 0.000 0.451 107 Q N 0.465 120.236 119.800 -0.048 0.000 2.049 107 Q HA -0.029 4.311 4.340 -0.000 0.000 0.198 107 Q C 2.087 178.043 176.000 -0.073 0.000 0.971 107 Q CA 1.027 56.799 55.803 -0.052 0.000 0.833 107 Q CB 0.001 28.718 28.738 -0.033 0.000 0.896 107 Q HN 0.298 nan 8.270 nan 0.000 0.434 108 I N 0.877 121.408 120.570 -0.066 0.000 2.361 108 I HA -0.224 3.946 4.170 -0.000 0.000 0.251 108 I C 2.173 178.221 176.117 -0.115 0.000 1.133 108 I CA 0.782 62.040 61.300 -0.071 0.000 1.413 108 I CB -0.348 37.622 38.000 -0.049 0.000 1.073 108 I HN 0.134 nan 8.210 nan 0.000 0.424 109 A N 0.347 123.083 122.820 -0.140 0.000 2.168 109 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 109 A C 2.032 179.309 177.584 -0.511 0.000 1.152 109 A CA 1.174 53.078 52.037 -0.220 0.000 0.716 109 A CB -0.376 18.538 19.000 -0.143 0.000 0.794 109 A HN 0.498 nan 8.150 nan 0.000 0.465 110 E N -1.026 118.936 120.200 -0.396 0.000 2.290 110 E HA -0.044 4.306 4.350 -0.000 0.000 0.197 110 E C 1.955 178.409 176.600 -0.243 0.000 0.948 110 E CA 0.363 56.488 56.400 -0.458 0.000 0.895 110 E CB -0.060 29.534 29.700 -0.175 0.000 0.865 110 E HN 0.692 nan 8.360 nan 0.000 0.486 111 Q N 0.694 120.405 119.800 -0.148 0.000 2.172 111 Q HA -0.010 4.330 4.340 -0.000 0.000 0.200 111 Q C 1.664 177.634 176.000 -0.050 0.000 0.964 111 Q CA 0.707 56.469 55.803 -0.068 0.000 0.855 111 Q CB 0.177 28.886 28.738 -0.050 0.000 0.918 111 Q HN -0.086 nan 8.270 nan 0.000 0.444 112 K N -0.153 120.198 120.400 -0.082 0.000 2.444 112 K HA -0.013 4.307 4.320 -0.000 0.000 0.193 112 K C 1.277 177.890 176.600 0.021 0.000 1.024 112 K CA 0.243 56.508 56.287 -0.036 0.000 1.077 112 K CB 0.119 32.594 32.500 -0.043 0.000 0.833 112 K HN 0.268 nan 8.250 nan 0.000 0.517 113 H N 1.331 120.386 119.070 -0.024 0.000 2.357 113 H HA -0.112 4.444 4.556 -0.000 0.000 0.296 113 H C -0.806 174.497 175.328 -0.042 0.000 1.108 113 H CA 1.361 57.389 56.048 -0.033 0.000 1.273 113 H CB -1.098 28.649 29.762 -0.025 0.000 1.367 113 H HN 0.249 nan 8.280 nan 0.000 0.498 114 P HA -0.080 nan 4.420 nan 0.000 0.217 114 P C 0.847 178.152 177.300 0.008 0.000 1.151 114 P CA 1.324 64.442 63.100 0.030 0.000 0.828 114 P CB 0.219 31.934 31.700 0.025 0.000 0.788 115 D N -0.207 120.201 120.400 0.014 0.000 2.277 115 D HA 0.056 4.696 4.640 -0.000 0.000 0.208 115 D C 1.124 177.420 176.300 -0.007 0.000 0.962 115 D CA 0.488 54.488 54.000 0.000 0.000 0.865 115 D CB 0.198 40.999 40.800 0.000 0.000 0.939 115 D HN 0.263 nan 8.370 nan 0.000 0.510 116 L N 0.799 122.024 121.223 0.003 0.000 2.399 116 L HA 0.252 4.592 4.340 -0.000 0.000 0.266 116 L C 1.541 178.372 176.870 -0.065 0.000 1.114 116 L CA -0.495 54.339 54.840 -0.010 0.000 0.804 116 L CB 1.596 43.672 42.059 0.030 0.000 1.146 116 L HN -0.222 nan 8.230 nan 0.000 0.451 117 L N 0.525 121.694 121.223 -0.089 0.000 2.529 117 L HA 0.061 4.401 4.340 -0.000 0.000 0.223 117 L C 1.115 177.805 176.870 -0.300 0.000 1.113 117 L CA -0.008 54.728 54.840 -0.174 0.000 0.861 117 L CB 0.004 42.001 42.059 -0.103 0.000 1.012 117 L HN 0.722 nan 8.230 nan 0.000 0.461 118 S N -1.421 114.174 115.700 -0.174 0.000 2.562 118 S HA 0.059 4.529 4.470 -0.000 0.000 0.281 118 S C 0.530 174.981 174.600 -0.249 0.000 1.333 118 S CA -0.314 57.807 58.200 -0.133 0.000 1.052 118 S CB 0.468 63.671 63.200 0.005 0.000 0.884 118 S HN 0.138 nan 8.310 nan 0.000 0.506 119 Y N 0.570 120.864 120.300 -0.010 0.000 2.448 119 Y HA 0.180 4.730 4.550 -0.000 0.000 0.289 119 Y C 1.088 176.962 175.900 -0.042 0.000 1.114 119 Y CA 0.233 58.310 58.100 -0.038 0.000 1.235 119 Y CB 0.141 38.585 38.460 -0.026 0.000 1.045 119 Y HN 0.602 nan 8.280 nan 0.000 0.554 120 D N -0.663 119.814 120.400 0.128 0.000 2.494 120 D HA 0.291 4.931 4.640 -0.000 0.000 0.259 120 D C 0.996 177.377 176.300 0.135 0.000 1.109 120 D CA -0.363 53.697 54.000 0.099 0.000 1.040 120 D CB 1.637 42.492 40.800 0.091 0.000 1.175 120 D HN -0.016 nan 8.370 nan 0.000 0.584 121 L N -0.184 121.131 121.223 0.152 0.000 2.375 121 L HA -0.003 4.337 4.340 -0.000 0.000 0.215 121 L C 2.146 179.071 176.870 0.091 0.000 1.108 121 L CA 0.464 55.418 54.840 0.189 0.000 0.830 121 L CB -0.537 41.613 42.059 0.152 0.000 0.959 121 L HN 0.271 nan 8.230 nan 0.000 0.457 122 T N 0.248 114.846 114.554 0.073 0.000 2.652 122 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 122 T C 1.724 176.450 174.700 0.043 0.000 1.039 122 T CA 1.648 63.776 62.100 0.047 0.000 1.153 122 T CB -0.251 68.643 68.868 0.044 0.000 0.863 122 T HN 0.349 nan 8.240 nan 0.000 0.428 123 N N 1.389 120.123 118.700 0.057 0.000 2.331 123 N HA 0.044 4.784 4.740 -0.000 0.000 0.180 123 N C 2.135 177.670 175.510 0.041 0.000 1.019 123 N CA 0.967 54.046 53.050 0.049 0.000 0.881 123 N CB -0.294 38.230 38.487 0.061 0.000 0.972 123 N HN 0.404 nan 8.380 nan 0.000 0.435 124 A N 1.398 124.253 122.820 0.059 0.000 1.933 124 A HA 0.025 4.345 4.320 -0.000 0.000 0.218 124 A C 2.426 180.013 177.584 0.005 0.000 1.175 124 A CA 1.703 53.767 52.037 0.045 0.000 0.628 124 A CB -0.602 18.447 19.000 0.081 0.000 0.814 124 A HN 0.307 nan 8.150 nan 0.000 0.444 125 A N -0.006 122.815 122.820 0.003 0.000 1.898 125 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 125 A C 2.073 179.653 177.584 -0.006 0.000 1.181 125 A CA 1.742 53.773 52.037 -0.011 0.000 0.620 125 A CB -0.435 18.560 19.000 -0.008 0.000 0.819 125 A HN 0.552 nan 8.150 nan 0.000 0.442 126 K N -0.058 120.345 120.400 0.004 0.000 2.074 126 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 126 K C 1.931 178.532 176.600 0.002 0.000 1.048 126 K CA 1.785 58.075 56.287 0.005 0.000 0.926 126 K CB -0.239 32.269 32.500 0.013 0.000 0.713 126 K HN 0.644 nan 8.250 nan 0.000 0.444 127 E N 0.453 120.655 120.200 0.003 0.000 2.077 127 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 127 E C 2.111 178.708 176.600 -0.006 0.000 0.989 127 E CA 1.301 57.701 56.400 0.000 0.000 0.800 127 E CB -0.053 29.648 29.700 0.001 0.000 0.746 127 E HN 0.057 nan 8.360 nan 0.000 0.452 128 V N 1.082 120.989 119.914 -0.012 0.000 2.307 128 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 128 V C 2.351 178.435 176.094 -0.017 0.000 1.045 128 V CA 1.315 63.605 62.300 -0.017 0.000 1.024 128 V CB -0.347 31.460 31.823 -0.027 0.000 0.651 128 V HN 0.126 nan 8.190 nan 0.000 0.449 129 V N 1.122 121.027 119.914 -0.016 0.000 2.626 129 V HA -0.121 3.999 4.120 -0.000 0.000 0.252 129 V C 2.594 178.681 176.094 -0.011 0.000 1.067 129 V CA 1.840 64.129 62.300 -0.018 0.000 1.081 129 V CB -1.353 30.459 31.823 -0.018 0.000 0.686 129 V HN 0.616 nan 8.190 nan 0.000 0.468 130 G N -0.253 108.544 108.800 -0.005 0.000 2.470 130 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.220 130 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.220 130 G C 1.556 176.457 174.900 0.001 0.000 1.121 130 G CA 1.476 46.577 45.100 0.001 0.000 0.766 130 G HN 0.517 nan 8.290 nan 0.000 0.553 131 T N -0.437 114.115 114.554 -0.003 0.000 3.040 131 T HA -0.011 4.339 4.350 -0.000 0.000 0.252 131 T C 2.419 177.116 174.700 -0.004 0.000 1.064 131 T CA 0.524 62.623 62.100 -0.002 0.000 1.110 131 T CB -0.123 68.743 68.868 -0.004 0.000 0.921 131 T HN 0.328 nan 8.240 nan 0.000 0.480 132 C N 2.224 121.516 119.300 -0.013 0.000 2.581 132 C HA -0.095 4.365 4.460 -0.000 0.000 0.287 132 C C 2.980 177.961 174.990 -0.016 0.000 1.241 132 C CA 1.266 60.268 59.018 -0.026 0.000 1.747 132 C CB -1.383 26.331 27.740 -0.045 0.000 2.090 132 C HN 0.524 nan 8.230 nan 0.000 0.460 133 T N 1.543 116.094 114.554 -0.006 0.000 2.869 133 T HA -0.155 4.195 4.350 -0.000 0.000 0.270 133 T C 1.471 176.220 174.700 0.081 0.000 1.082 133 T CA 1.716 63.843 62.100 0.045 0.000 1.123 133 T CB -0.514 68.387 68.868 0.054 0.000 0.856 133 T HN 0.748 nan 8.240 nan 0.000 0.499 134 S N 0.279 116.004 115.700 0.042 0.000 2.710 134 S HA 0.325 4.795 4.470 -0.000 0.000 0.224 134 S C 1.215 175.833 174.600 0.029 0.000 0.948 134 S CA -0.121 58.100 58.200 0.035 0.000 0.949 134 S CB -0.420 62.792 63.200 0.020 0.000 0.778 134 S HN 0.470 nan 8.310 nan 0.000 0.498 135 L N -0.870 120.373 121.223 0.035 0.000 3.066 135 L HA 0.462 4.802 4.340 -0.000 0.000 0.272 135 L C 1.388 178.280 176.870 0.036 0.000 1.101 135 L CA 0.212 55.064 54.840 0.020 0.000 1.022 135 L CB 0.221 42.279 42.059 -0.003 0.000 1.600 135 L HN 0.464 nan 8.230 nan 0.000 0.559 136 G N 1.175 110.029 108.800 0.089 0.000 2.145 136 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.145 136 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.145 136 G C -0.168 174.732 174.900 -0.001 0.000 1.017 136 G CA -0.269 44.960 45.100 0.215 0.000 0.682 136 G HN -0.002 nan 8.290 nan 0.000 0.504 137 V N 2.626 122.480 119.914 -0.099 0.000 2.270 137 V HA 0.430 4.550 4.120 -0.000 0.000 0.263 137 V C 0.931 176.855 176.094 -0.283 0.000 1.066 137 V CA 0.062 62.242 62.300 -0.201 0.000 0.857 137 V CB 0.517 32.263 31.823 -0.128 0.000 1.099 137 V HN 0.362 nan 8.190 nan 0.000 0.476 138 T N 5.779 120.045 114.554 -0.481 0.000 2.899 138 T HA 0.582 4.932 4.350 -0.000 0.000 0.295 138 T C 0.067 174.598 174.700 -0.280 0.000 1.033 138 T CA -0.015 61.766 62.100 -0.531 0.000 1.084 138 T CB 1.147 69.531 68.868 -0.807 0.000 0.979 138 T HN 0.358 nan 8.240 nan 0.000 0.532 139 I N 1.521 121.966 120.570 -0.209 0.000 2.562 139 I HA 0.486 4.656 4.170 -0.000 0.000 0.301 139 I C 0.273 176.328 176.117 -0.103 0.000 1.003 139 I CA -0.805 60.419 61.300 -0.126 0.000 1.127 139 I CB 1.883 39.830 38.000 -0.088 0.000 1.304 139 I HN 0.670 nan 8.210 nan 0.000 0.446 140 E N 0.000 120.156 120.200 -0.073 0.000 2.725 140 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 140 E CA 0.000 56.368 56.400 -0.053 0.000 0.976 140 E CB 0.000 29.671 29.700 -0.049 0.000 0.812 140 E HN 0.000 nan 8.360 nan 0.000 0.440