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 3lgh_1_C DATA FIRST_RESID 64 DATA SEQUENCE KIAVLVVIYD HHQRELNQRM IDIQHASGTH VLCTTHIHMD EHNCLETIIL DATA SEQUENCE QGNSFEIQRL QLEIGGLRGV KFAKLTKAS 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 64 K HA 0.000 nan 4.320 nan 0.000 0.191 64 K C 0.000 176.612 176.600 0.019 0.000 0.988 64 K CA 0.000 56.300 56.287 0.021 0.000 0.838 64 K CB 0.000 32.513 32.500 0.022 0.000 1.064 65 I N 2.027 122.605 120.570 0.014 0.000 2.460 65 I HA 0.826 4.995 4.170 -0.000 0.000 0.298 65 I C -1.009 175.110 176.117 0.003 0.000 0.989 65 I CA -0.294 61.010 61.300 0.007 0.000 1.173 65 I CB 1.310 39.313 38.000 0.004 0.000 1.338 65 I HN 0.766 nan 8.210 nan 0.000 0.456 66 A N 6.151 128.969 122.820 -0.003 0.000 2.515 66 A HA 0.828 5.148 4.320 -0.000 0.000 0.296 66 A C -1.727 175.852 177.584 -0.009 0.000 1.094 66 A CA -0.519 51.516 52.037 -0.003 0.000 0.718 66 A CB 1.937 20.935 19.000 -0.003 0.000 1.307 66 A HN 0.417 nan 8.150 nan 0.000 0.408 67 V N 1.337 121.249 119.914 -0.003 0.000 2.483 67 V HA 0.488 4.607 4.120 -0.000 0.000 0.297 67 V C -1.044 175.052 176.094 0.003 0.000 1.027 67 V CA -0.391 61.907 62.300 -0.005 0.000 0.855 67 V CB 1.344 33.167 31.823 0.000 0.000 0.995 67 V HN 0.803 nan 8.190 nan 0.000 0.424 68 L N 6.303 127.523 121.223 -0.005 0.000 2.272 68 L HA 0.665 5.004 4.340 -0.000 0.000 0.289 68 L C -0.390 176.480 176.870 0.001 0.000 1.032 68 L CA 0.068 54.910 54.840 0.005 0.000 0.810 68 L CB 1.651 43.705 42.059 -0.009 0.000 1.205 68 L HN 0.476 nan 8.230 nan 0.000 0.422 69 V N 6.121 126.056 119.914 0.034 0.000 2.370 69 V HA 0.507 4.627 4.120 -0.000 0.000 0.279 69 V C -0.288 175.789 176.094 -0.028 0.000 1.029 69 V CA -0.582 61.728 62.300 0.018 0.000 0.870 69 V CB 1.552 33.425 31.823 0.083 0.000 0.984 69 V HN 0.517 nan 8.190 nan 0.000 0.451 70 V N 6.423 126.265 119.914 -0.121 0.000 2.540 70 V HA 0.534 4.654 4.120 -0.000 0.000 0.302 70 V C -0.218 175.714 176.094 -0.270 0.000 1.035 70 V CA -0.486 61.704 62.300 -0.183 0.000 0.873 70 V CB 2.031 33.806 31.823 -0.079 0.000 0.992 70 V HN 0.652 nan 8.190 nan 0.000 0.428 71 I N 5.825 126.088 120.570 -0.511 0.000 2.404 71 I HA 0.594 4.764 4.170 -0.000 0.000 0.293 71 I C -0.772 175.251 176.117 -0.157 0.000 0.992 71 I CA -0.599 60.445 61.300 -0.426 0.000 1.149 71 I CB 1.566 39.171 38.000 -0.658 0.000 1.315 71 I HN 0.820 nan 8.210 nan 0.000 0.446 72 Y N 2.795 122.975 120.300 -0.200 0.000 2.644 72 Y HA 0.528 5.078 4.550 -0.000 0.000 0.338 72 Y C -0.875 174.986 175.900 -0.064 0.000 1.119 72 Y CA -1.536 56.492 58.100 -0.120 0.000 1.060 72 Y CB 0.771 39.168 38.460 -0.106 0.000 1.294 72 Y HN 0.407 nan 8.280 nan 0.000 0.472 73 D N 1.159 121.648 120.400 0.148 0.000 2.339 73 D HA 0.020 4.660 4.640 -0.000 0.000 0.256 73 D C 0.966 177.323 176.300 0.095 0.000 1.214 73 D CA 0.465 54.517 54.000 0.085 0.000 0.877 73 D CB 0.322 41.190 40.800 0.113 0.000 1.111 73 D HN 0.845 nan 8.370 nan 0.000 0.478 74 H N 3.688 122.648 119.070 -0.183 0.000 2.456 74 H HA -0.133 4.423 4.556 -0.000 0.000 0.296 74 H C 0.448 175.659 175.328 -0.194 0.000 1.079 74 H CA 1.426 57.312 56.048 -0.270 0.000 1.322 74 H CB 0.455 29.955 29.762 -0.436 0.000 1.388 74 H HN 0.638 nan 8.280 nan 0.000 0.538 75 H N -0.693 118.435 119.070 0.098 0.000 2.539 75 H HA 0.052 4.608 4.556 -0.000 0.000 0.269 75 H C 0.510 175.855 175.328 0.028 0.000 0.980 75 H CA -0.236 55.834 56.048 0.036 0.000 1.152 75 H CB 0.469 30.295 29.762 0.106 0.000 1.407 75 H HN 0.131 nan 8.280 nan 0.000 0.564 76 Q N 2.408 122.283 119.800 0.126 0.000 2.324 76 Q HA 0.073 4.413 4.340 -0.000 0.000 0.257 76 Q C -0.427 175.605 176.000 0.055 0.000 1.080 76 Q CA -0.177 55.680 55.803 0.090 0.000 0.907 76 Q CB 0.146 28.938 28.738 0.090 0.000 1.274 76 Q HN 0.303 nan 8.270 nan 0.000 0.434 77 R N 3.707 124.231 120.500 0.040 0.000 2.537 77 R HA 0.049 4.389 4.340 -0.000 0.000 0.280 77 R C 0.051 176.353 176.300 0.004 0.000 1.058 77 R CA -0.126 55.984 56.100 0.018 0.000 1.057 77 R CB 0.522 30.832 30.300 0.017 0.000 0.973 77 R HN 0.731 nan 8.270 nan 0.000 0.438 78 E N 0.264 120.459 120.200 -0.008 0.000 3.916 78 E HA -0.235 4.115 4.350 -0.000 0.000 0.331 78 E C 0.887 177.465 176.600 -0.037 0.000 0.729 78 E CA 0.986 57.374 56.400 -0.021 0.000 1.222 78 E CB -1.141 28.548 29.700 -0.017 0.000 1.633 78 E HN 0.565 nan 8.360 nan 0.000 0.437 79 L N 1.578 122.775 121.223 -0.043 0.000 2.056 79 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 79 L C 1.799 178.579 176.870 -0.151 0.000 1.078 79 L CA 2.603 57.388 54.840 -0.092 0.000 0.749 79 L CB -0.596 41.409 42.059 -0.090 0.000 0.901 79 L HN 0.045 nan 8.230 nan 0.000 0.433 80 N N -0.481 118.142 118.700 -0.130 0.000 2.094 80 N HA -0.263 4.477 4.740 -0.000 0.000 0.191 80 N C 1.855 177.323 175.510 -0.070 0.000 1.023 80 N CA 1.518 54.505 53.050 -0.105 0.000 0.857 80 N CB -0.276 38.194 38.487 -0.027 0.000 1.013 80 N HN 0.490 nan 8.380 nan 0.000 0.426 81 Q N 0.931 120.697 119.800 -0.058 0.000 2.030 81 Q HA -0.027 4.313 4.340 -0.000 0.000 0.204 81 Q C 1.902 177.870 176.000 -0.054 0.000 0.986 81 Q CA 1.667 57.439 55.803 -0.052 0.000 0.843 81 Q CB -0.145 28.566 28.738 -0.045 0.000 0.904 81 Q HN 0.283 nan 8.270 nan 0.000 0.420 82 R N -0.709 119.756 120.500 -0.058 0.000 2.096 82 R HA -0.124 4.215 4.340 -0.000 0.000 0.240 82 R C 2.456 178.722 176.300 -0.056 0.000 1.139 82 R CA 2.027 58.094 56.100 -0.054 0.000 0.952 82 R CB -0.377 29.889 30.300 -0.058 0.000 0.854 82 R HN 0.380 nan 8.270 nan 0.000 0.436 83 M N -0.163 119.387 119.600 -0.083 0.000 2.213 83 M HA -0.154 4.326 4.480 -0.000 0.000 0.263 83 M C 2.136 178.426 176.300 -0.017 0.000 1.062 83 M CA 1.551 56.803 55.300 -0.080 0.000 1.105 83 M CB -0.209 32.300 32.600 -0.151 0.000 1.385 83 M HN 0.165 nan 8.290 nan 0.000 0.417 84 I N -0.047 120.522 120.570 -0.001 0.000 2.277 84 I HA -0.251 3.919 4.170 -0.000 0.000 0.243 84 I C 1.855 178.021 176.117 0.080 0.000 1.094 84 I CA 0.929 62.268 61.300 0.065 0.000 1.393 84 I CB -0.453 37.561 38.000 0.023 0.000 1.078 84 I HN 0.196 nan 8.210 nan 0.000 0.417 85 D N 1.233 121.630 120.400 -0.005 0.000 2.133 85 D HA -0.219 4.421 4.640 -0.000 0.000 0.192 85 D C 2.204 178.530 176.300 0.043 0.000 1.001 85 D CA 1.613 55.609 54.000 -0.006 0.000 0.844 85 D CB -0.349 40.436 40.800 -0.026 0.000 0.944 85 D HN 0.324 nan 8.370 nan 0.000 0.447 86 I N 0.644 121.228 120.570 0.023 0.000 2.163 86 I HA -0.304 3.866 4.170 -0.000 0.000 0.243 86 I C 2.465 178.601 176.117 0.033 0.000 1.085 86 I CA 1.281 62.590 61.300 0.014 0.000 1.347 86 I CB -0.246 37.746 38.000 -0.014 0.000 1.044 86 I HN 0.014 nan 8.210 nan 0.000 0.408 87 Q N -0.566 119.265 119.800 0.053 0.000 2.167 87 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 87 Q C 2.122 178.135 176.000 0.023 0.000 0.970 87 Q CA 1.027 56.848 55.803 0.029 0.000 0.855 87 Q CB -0.098 28.654 28.738 0.023 0.000 0.911 87 Q HN 0.631 nan 8.270 nan 0.000 0.438 88 H N -0.635 118.432 119.070 -0.004 0.000 2.436 88 H HA 0.064 4.620 4.556 -0.000 0.000 0.294 88 H C 1.802 177.133 175.328 0.005 0.000 1.048 88 H CA 1.015 57.066 56.048 0.005 0.000 1.353 88 H CB 0.325 30.088 29.762 0.002 0.000 1.414 88 H HN 0.260 nan 8.280 nan 0.000 0.536 89 A N 0.802 123.692 122.820 0.116 0.000 2.167 89 A HA -0.029 4.291 4.320 -0.000 0.000 0.214 89 A C 1.550 179.152 177.584 0.030 0.000 1.151 89 A CA 0.143 52.215 52.037 0.059 0.000 0.735 89 A CB -0.122 18.901 19.000 0.039 0.000 0.802 89 A HN 0.180 nan 8.150 nan 0.000 0.467 90 S N -0.673 115.038 115.700 0.018 0.000 2.572 90 S HA 0.351 4.820 4.470 -0.000 0.000 0.279 90 S C 1.462 176.065 174.600 0.004 0.000 1.341 90 S CA 0.076 58.274 58.200 -0.005 0.000 1.043 90 S CB 1.081 64.270 63.200 -0.019 0.000 0.887 90 S HN 0.480 nan 8.310 nan 0.000 0.516 91 G N 2.590 111.389 108.800 -0.001 0.000 2.534 91 G HA2 0.036 3.996 3.960 -0.000 0.000 0.217 91 G HA3 0.036 3.996 3.960 -0.000 0.000 0.217 91 G C 0.750 175.666 174.900 0.026 0.000 1.128 91 G CA 0.776 45.887 45.100 0.020 0.000 0.784 91 G HN 0.880 nan 8.290 nan 0.000 0.542 92 T N -2.882 111.680 114.554 0.015 0.000 2.766 92 T HA 0.236 4.586 4.350 -0.000 0.000 0.295 92 T C -0.161 174.591 174.700 0.087 0.000 1.024 92 T CA -0.622 61.500 62.100 0.036 0.000 1.018 92 T CB 1.170 70.041 68.868 0.005 0.000 1.002 92 T HN 0.218 nan 8.240 nan 0.000 0.532 93 H N 0.276 119.331 119.070 -0.026 0.000 2.641 93 H HA 0.453 5.009 4.556 -0.000 0.000 0.295 93 H C -0.983 174.322 175.328 -0.038 0.000 1.070 93 H CA -0.872 55.157 56.048 -0.033 0.000 1.257 93 H CB 0.565 30.314 29.762 -0.022 0.000 1.393 93 H HN 0.367 nan 8.280 nan 0.000 0.464 94 V N 8.072 127.893 119.914 -0.154 0.000 2.408 94 V HA -0.032 4.088 4.120 -0.000 0.000 0.267 94 V C 1.409 177.285 176.094 -0.362 0.000 1.047 94 V CA -0.043 62.131 62.300 -0.210 0.000 0.937 94 V CB 1.037 32.783 31.823 -0.127 0.000 0.999 94 V HN 0.836 nan 8.190 nan 0.000 0.472 95 L N 4.331 125.349 121.223 -0.342 0.000 2.072 95 L HA 0.098 4.438 4.340 -0.000 0.000 0.205 95 L C 0.888 177.664 176.870 -0.157 0.000 1.079 95 L CA 1.013 55.668 54.840 -0.310 0.000 0.752 95 L CB -0.041 41.889 42.059 -0.215 0.000 0.906 95 L HN 0.904 nan 8.230 nan 0.000 0.436 96 C N -3.045 116.194 119.300 -0.102 0.000 3.068 96 C HA 0.497 4.957 4.460 -0.000 0.000 0.344 96 C C -0.208 174.775 174.990 -0.012 0.000 1.223 96 C CA -0.846 58.146 59.018 -0.044 0.000 1.153 96 C CB 0.826 28.550 27.740 -0.026 0.000 1.396 96 C HN 0.311 nan 8.230 nan 0.000 0.485 97 T N -0.423 114.153 114.554 0.038 0.000 2.908 97 T HA 0.857 5.207 4.350 -0.000 0.000 0.290 97 T C -0.608 174.184 174.700 0.153 0.000 1.034 97 T CA -0.226 61.924 62.100 0.084 0.000 1.010 97 T CB 1.923 70.886 68.868 0.157 0.000 1.068 97 T HN 1.155 nan 8.240 nan 0.000 0.481 98 T N 2.219 116.857 114.554 0.141 0.000 2.886 98 T HA 0.501 4.850 4.350 -0.000 0.000 0.292 98 T C -1.223 173.577 174.700 0.166 0.000 1.012 98 T CA -0.657 61.546 62.100 0.171 0.000 0.982 98 T CB 0.912 69.822 68.868 0.069 0.000 1.018 98 T HN 0.738 nan 8.240 nan 0.000 0.451 99 H N 2.388 121.470 119.070 0.020 0.000 2.589 99 H HA 0.619 5.175 4.556 -0.000 0.000 0.351 99 H C -0.638 174.687 175.328 -0.006 0.000 1.074 99 H CA -0.831 55.225 56.048 0.013 0.000 1.203 99 H CB 1.937 31.720 29.762 0.035 0.000 1.558 99 H HN 0.529 nan 8.280 nan 0.000 0.522 100 I N -1.367 119.228 120.570 0.042 0.000 2.730 100 I HA 0.316 4.486 4.170 -0.000 0.000 0.298 100 I C -0.659 175.418 176.117 -0.068 0.000 1.089 100 I CA -1.052 60.270 61.300 0.037 0.000 1.041 100 I CB 1.768 39.785 38.000 0.030 0.000 1.235 100 I HN 0.423 nan 8.210 nan 0.000 0.423 101 H N 4.402 123.425 119.070 -0.079 0.000 2.899 101 H HA 0.344 4.900 4.556 -0.000 0.000 0.303 101 H C 0.594 175.837 175.328 -0.141 0.000 1.042 101 H CA 0.176 56.131 56.048 -0.155 0.000 1.479 101 H CB 1.215 30.865 29.762 -0.187 0.000 1.493 101 H HN 0.674 nan 8.280 nan 0.000 0.534 102 M N 1.647 121.197 119.600 -0.082 0.000 2.193 102 M HA -0.009 4.471 4.480 -0.000 0.000 0.265 102 M C 0.061 176.327 176.300 -0.055 0.000 1.071 102 M CA 1.421 56.681 55.300 -0.067 0.000 1.140 102 M CB 0.221 32.768 32.600 -0.089 0.000 1.369 102 M HN 0.769 nan 8.290 nan 0.000 0.423 103 D N -2.212 118.137 120.400 -0.084 0.000 3.309 103 D HA -0.002 4.638 4.640 -0.000 0.000 0.335 103 D C 0.190 176.372 176.300 -0.196 0.000 1.393 103 D CA -0.484 53.454 54.000 -0.103 0.000 0.963 103 D CB -0.174 40.586 40.800 -0.066 0.000 1.431 103 D HN -0.009 nan 8.370 nan 0.000 0.583 104 E N -0.297 119.749 120.200 -0.257 0.000 2.418 104 E HA -0.128 4.222 4.350 -0.000 0.000 0.197 104 E C 0.524 176.827 176.600 -0.495 0.000 1.026 104 E CA 1.389 57.552 56.400 -0.395 0.000 0.862 104 E CB -0.418 29.058 29.700 -0.374 0.000 0.799 104 E HN 0.703 nan 8.360 nan 0.000 0.518 105 H N -0.675 118.314 119.070 -0.135 0.000 2.927 105 H HA 0.297 4.853 4.556 -0.000 0.000 0.255 105 H C 0.056 175.297 175.328 -0.144 0.000 0.974 105 H CA -0.172 55.818 56.048 -0.097 0.000 1.199 105 H CB 0.612 30.384 29.762 0.016 0.000 1.447 105 H HN -0.027 nan 8.280 nan 0.000 0.467 106 N N 0.583 119.231 118.700 -0.087 0.000 2.314 106 N HA 0.255 4.995 4.740 -0.000 0.000 0.294 106 N C -1.292 174.019 175.510 -0.331 0.000 1.029 106 N CA -0.240 52.702 53.050 -0.180 0.000 0.845 106 N CB 2.277 40.695 38.487 -0.115 0.000 1.321 106 N HN 0.082 nan 8.380 nan 0.000 0.481 107 C N 1.626 120.579 119.300 -0.578 0.000 2.366 107 C HA 0.573 5.033 4.460 -0.000 0.000 0.345 107 C C 0.451 175.089 174.990 -0.586 0.000 1.209 107 C CA -0.720 57.879 59.018 -0.698 0.000 2.050 107 C CB 0.692 27.786 27.740 -1.076 0.000 2.359 107 C HN 0.611 nan 8.230 nan 0.000 0.527 108 L N 2.365 123.376 121.223 -0.354 0.000 2.329 108 L HA 0.583 4.923 4.340 -0.000 0.000 0.279 108 L C -0.304 176.454 176.870 -0.186 0.000 1.014 108 L CA 0.161 54.859 54.840 -0.237 0.000 0.814 108 L CB 1.042 43.008 42.059 -0.155 0.000 1.257 108 L HN 0.761 nan 8.230 nan 0.000 0.424 109 E N 2.267 122.370 120.200 -0.162 0.000 2.256 109 E HA 0.390 4.740 4.350 -0.000 0.000 0.268 109 E C -1.506 175.008 176.600 -0.144 0.000 0.877 109 E CA -0.596 55.667 56.400 -0.227 0.000 0.757 109 E CB 1.901 31.428 29.700 -0.287 0.000 1.183 109 E HN 0.536 nan 8.360 nan 0.000 0.418 110 T N 4.919 119.406 114.554 -0.112 0.000 2.788 110 T HA 0.432 4.782 4.350 -0.000 0.000 0.296 110 T C -0.185 174.486 174.700 -0.048 0.000 1.009 110 T CA -0.355 61.711 62.100 -0.057 0.000 0.949 110 T CB 0.080 68.932 68.868 -0.027 0.000 0.946 110 T HN 0.333 nan 8.240 nan 0.000 0.453 111 I N 4.498 125.041 120.570 -0.046 0.000 2.354 111 I HA 0.460 4.630 4.170 -0.000 0.000 0.292 111 I C -0.183 175.913 176.117 -0.035 0.000 0.989 111 I CA -0.694 60.584 61.300 -0.037 0.000 1.188 111 I CB 1.311 39.285 38.000 -0.043 0.000 1.342 111 I HN 0.452 nan 8.210 nan 0.000 0.457 112 I N 7.528 128.073 120.570 -0.041 0.000 2.377 112 I HA 0.512 4.682 4.170 -0.000 0.000 0.293 112 I C -0.457 175.618 176.117 -0.071 0.000 0.987 112 I CA -0.672 60.601 61.300 -0.046 0.000 1.185 112 I CB 1.267 39.242 38.000 -0.042 0.000 1.341 112 I HN 0.433 nan 8.210 nan 0.000 0.455 113 L N 3.225 124.413 121.223 -0.058 0.000 2.415 113 L HA 0.680 5.020 4.340 -0.000 0.000 0.256 113 L C -1.304 175.546 176.870 -0.034 0.000 1.010 113 L CA -0.875 53.925 54.840 -0.066 0.000 0.826 113 L CB 2.031 44.059 42.059 -0.052 0.000 1.405 113 L HN 0.490 nan 8.230 nan 0.000 0.410 114 Q N 0.429 120.219 119.800 -0.016 0.000 2.365 114 Q HA 0.844 5.184 4.340 -0.000 0.000 0.269 114 Q C -0.465 175.568 176.000 0.056 0.000 1.061 114 Q CA -0.584 55.239 55.803 0.033 0.000 0.816 114 Q CB 2.679 31.461 28.738 0.073 0.000 1.325 114 Q HN 1.072 nan 8.270 nan 0.000 0.446 115 G N 1.354 110.182 108.800 0.046 0.000 2.324 115 G HA2 0.064 4.024 3.960 -0.000 0.000 0.293 115 G HA3 0.064 4.024 3.960 -0.000 0.000 0.293 115 G C -1.658 173.270 174.900 0.046 0.000 1.297 115 G CA -1.074 44.055 45.100 0.049 0.000 0.853 115 G HN 0.741 nan 8.290 nan 0.000 0.535 116 N N -0.650 118.086 118.700 0.060 0.000 2.525 116 N HA 0.356 5.096 4.740 -0.000 0.000 0.271 116 N C 1.450 177.006 175.510 0.078 0.000 1.194 116 N CA 0.469 53.565 53.050 0.076 0.000 0.964 116 N CB 1.588 40.140 38.487 0.108 0.000 1.126 116 N HN 0.677 nan 8.380 nan 0.000 0.452 117 S N 0.992 116.739 115.700 0.079 0.000 2.420 117 S HA -0.258 4.212 4.470 -0.000 0.000 0.237 117 S C 1.335 175.992 174.600 0.094 0.000 1.023 117 S CA 0.762 59.004 58.200 0.070 0.000 0.991 117 S CB -0.880 62.359 63.200 0.066 0.000 0.792 117 S HN 0.658 nan 8.310 nan 0.000 0.488 118 F N 2.625 122.580 119.950 0.008 0.000 2.113 118 F HA -0.018 4.509 4.527 -0.001 0.000 0.297 118 F C 2.446 178.251 175.800 0.008 0.000 1.103 118 F CA 1.442 59.446 58.000 0.007 0.000 1.248 118 F CB -0.113 38.890 39.000 0.006 0.000 0.999 118 F HN 0.030 nan 8.300 nan 0.000 0.475 119 E N 0.773 120.877 120.200 -0.161 0.000 2.208 119 E HA -0.128 4.221 4.350 -0.000 0.000 0.193 119 E C 2.363 178.846 176.600 -0.196 0.000 0.988 119 E CA 1.138 57.380 56.400 -0.263 0.000 0.828 119 E CB -0.265 29.402 29.700 -0.054 0.000 0.763 119 E HN 0.556 nan 8.360 nan 0.000 0.478 120 I N 0.916 121.422 120.570 -0.107 0.000 2.286 120 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 120 I C 2.552 178.613 176.117 -0.094 0.000 1.104 120 I CA 0.814 62.069 61.300 -0.073 0.000 1.397 120 I CB -0.136 37.848 38.000 -0.027 0.000 1.072 120 I HN 0.004 nan 8.210 nan 0.000 0.417 121 Q N 0.485 120.219 119.800 -0.111 0.000 2.084 121 Q HA -0.234 4.105 4.340 -0.000 0.000 0.202 121 Q C 2.300 178.215 176.000 -0.142 0.000 0.978 121 Q CA 1.492 57.237 55.803 -0.097 0.000 0.844 121 Q CB -0.373 28.329 28.738 -0.060 0.000 0.898 121 Q HN 0.257 nan 8.270 nan 0.000 0.426 122 R N 0.779 121.120 120.500 -0.264 0.000 2.120 122 R HA -0.039 4.301 4.340 -0.000 0.000 0.234 122 R C 2.122 178.333 176.300 -0.149 0.000 1.123 122 R CA 0.753 56.701 56.100 -0.253 0.000 0.975 122 R CB -0.809 29.233 30.300 -0.429 0.000 0.866 122 R HN 0.246 nan 8.270 nan 0.000 0.446 123 L N 0.562 121.706 121.223 -0.133 0.000 2.017 123 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 123 L C 2.247 179.082 176.870 -0.059 0.000 1.073 123 L CA 2.236 57.026 54.840 -0.083 0.000 0.745 123 L CB -0.684 41.333 42.059 -0.071 0.000 0.894 123 L HN 0.481 nan 8.230 nan 0.000 0.432 124 Q N -0.300 119.470 119.800 -0.051 0.000 2.124 124 Q HA -0.237 4.103 4.340 -0.000 0.000 0.202 124 Q C 2.344 178.331 176.000 -0.021 0.000 0.977 124 Q CA 1.543 57.331 55.803 -0.026 0.000 0.850 124 Q CB -0.016 28.714 28.738 -0.012 0.000 0.901 124 Q HN 0.516 nan 8.270 nan 0.000 0.429 125 L N 0.671 121.873 121.223 -0.034 0.000 2.027 125 L HA -0.174 4.166 4.340 -0.000 0.000 0.206 125 L C 2.435 179.290 176.870 -0.025 0.000 1.074 125 L CA 1.559 56.384 54.840 -0.025 0.000 0.745 125 L CB -0.310 41.730 42.059 -0.032 0.000 0.898 125 L HN 0.232 nan 8.230 nan 0.000 0.433 126 E N -0.117 120.060 120.200 -0.039 0.000 2.077 126 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 126 E C 2.302 178.883 176.600 -0.033 0.000 0.989 126 E CA 1.383 57.762 56.400 -0.035 0.000 0.800 126 E CB -0.113 29.562 29.700 -0.042 0.000 0.746 126 E HN 0.490 nan 8.360 nan 0.000 0.452 127 I N 0.507 121.055 120.570 -0.037 0.000 2.286 127 I HA -0.130 4.040 4.170 -0.000 0.000 0.245 127 I C 2.543 178.643 176.117 -0.028 0.000 1.104 127 I CA 1.001 62.274 61.300 -0.044 0.000 1.397 127 I CB -0.388 37.581 38.000 -0.053 0.000 1.072 127 I HN 0.130 nan 8.210 nan 0.000 0.417 128 G N 0.301 109.096 108.800 -0.008 0.000 2.462 128 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.220 128 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.220 128 G C 1.649 176.558 174.900 0.015 0.000 1.121 128 G CA 0.856 45.967 45.100 0.017 0.000 0.758 128 G HN 0.520 nan 8.290 nan 0.000 0.559 129 G N 0.133 108.934 108.800 0.002 0.000 2.551 129 G HA2 0.211 4.170 3.960 -0.000 0.000 0.216 129 G HA3 0.211 4.170 3.960 -0.000 0.000 0.216 129 G C 0.806 175.705 174.900 -0.002 0.000 1.137 129 G CA -0.403 44.698 45.100 0.002 0.000 0.798 129 G HN 0.397 nan 8.290 nan 0.000 0.536 130 L N 1.152 122.367 121.223 -0.013 0.000 2.499 130 L HA 0.139 4.479 4.340 -0.000 0.000 0.281 130 L C 1.198 178.065 176.870 -0.006 0.000 1.234 130 L CA -0.360 54.469 54.840 -0.020 0.000 0.839 130 L CB 0.414 42.446 42.059 -0.046 0.000 1.104 130 L HN 0.289 nan 8.230 nan 0.000 0.500 131 R N 1.832 122.330 120.500 -0.003 0.000 2.340 131 R HA 0.417 4.757 4.340 -0.000 0.000 0.300 131 R C 0.574 176.885 176.300 0.019 0.000 1.069 131 R CA 0.262 56.369 56.100 0.011 0.000 0.984 131 R CB 0.844 31.151 30.300 0.012 0.000 1.003 131 R HN 0.869 nan 8.270 nan 0.000 0.459 132 G N 1.719 110.542 108.800 0.038 0.000 2.213 132 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.236 132 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.236 132 G C -0.151 174.801 174.900 0.087 0.000 0.991 132 G CA -0.014 45.126 45.100 0.066 0.000 0.629 132 G HN 0.516 nan 8.290 nan 0.000 0.517 133 V N 1.863 121.808 119.914 0.052 0.000 2.408 133 V HA 0.366 4.486 4.120 -0.000 0.000 0.267 133 V C 1.490 177.616 176.094 0.054 0.000 1.047 133 V CA 0.137 62.467 62.300 0.050 0.000 0.937 133 V CB 1.469 33.295 31.823 0.004 0.000 0.999 133 V HN 0.196 nan 8.190 nan 0.000 0.472 134 K N 4.623 125.045 120.400 0.037 0.000 2.103 134 K HA 0.159 4.479 4.320 -0.000 0.000 0.204 134 K C 0.051 176.765 176.600 0.190 0.000 1.052 134 K CA 1.031 57.361 56.287 0.071 0.000 0.945 134 K CB -0.073 32.439 32.500 0.021 0.000 0.722 134 K HN 0.707 nan 8.250 nan 0.000 0.443 135 F N -3.647 116.323 119.950 0.032 0.000 2.829 135 F HA 0.564 5.091 4.527 0.000 0.000 0.319 135 F C -2.167 173.642 175.800 0.015 0.000 1.153 135 F CA -1.910 56.100 58.000 0.017 0.000 0.912 135 F CB 0.666 39.671 39.000 0.009 0.000 1.292 135 F HN -0.221 nan 8.300 nan 0.000 0.447 136 A N 2.713 125.763 122.820 0.383 0.000 2.457 136 A HA 0.684 5.004 4.320 -0.000 0.000 0.283 136 A C -1.377 176.368 177.584 0.268 0.000 1.166 136 A CA -0.711 51.459 52.037 0.221 0.000 0.740 136 A CB 1.058 20.109 19.000 0.084 0.000 1.181 136 A HN 0.834 nan 8.150 nan 0.000 0.446 137 K N 2.110 122.699 120.400 0.316 0.000 2.235 137 K HA 0.632 4.952 4.320 -0.000 0.000 0.266 137 K C -1.171 175.488 176.600 0.098 0.000 0.980 137 K CA -0.578 55.816 56.287 0.178 0.000 0.849 137 K CB 1.218 33.831 32.500 0.189 0.000 1.098 137 K HN 0.583 nan 8.250 nan 0.000 0.445 138 L N 2.932 124.186 121.223 0.051 0.000 2.325 138 L HA 0.472 4.812 4.340 -0.000 0.000 0.279 138 L C -0.887 175.995 176.870 0.021 0.000 1.054 138 L CA 0.354 55.211 54.840 0.029 0.000 0.804 138 L CB 1.936 44.005 42.059 0.016 0.000 1.200 138 L HN 0.625 nan 8.230 nan 0.000 0.436 139 T N 4.386 118.950 114.554 0.017 0.000 2.848 139 T HA 0.513 4.863 4.350 -0.000 0.000 0.285 139 T C -0.739 173.966 174.700 0.008 0.000 0.995 139 T CA -0.734 61.373 62.100 0.012 0.000 0.970 139 T CB 1.261 70.138 68.868 0.014 0.000 0.976 139 T HN 0.440 nan 8.240 nan 0.000 0.441 140 K N 1.383 121.788 120.400 0.007 0.000 2.316 140 K HA 0.840 5.159 4.320 -0.000 0.000 0.251 140 K C -0.932 175.673 176.600 0.008 0.000 0.934 140 K CA -0.806 55.485 56.287 0.008 0.000 0.802 140 K CB 2.323 34.828 32.500 0.009 0.000 1.171 140 K HN 0.678 nan 8.250 nan 0.000 0.426 141 A N 1.142 123.967 122.820 0.008 0.000 2.469 141 A HA 0.581 4.901 4.320 -0.000 0.000 0.299 141 A C -0.459 177.131 177.584 0.010 0.000 1.098 141 A CA -0.586 51.456 52.037 0.008 0.000 0.737 141 A CB 1.755 20.759 19.000 0.007 0.000 1.312 141 A HN 0.583 nan 8.150 nan 0.000 0.414 142 S N 0.000 115.706 115.700 0.010 0.000 2.498 142 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 142 S CA 0.000 58.206 58.200 0.011 0.000 1.107 142 S CB 0.000 63.206 63.200 0.009 0.000 0.593 142 S HN 0.000 nan 8.310 nan 0.000 0.517