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 3gtj_1_F DATA FIRST_RESID 71 DATA SEQUENCE EKAIPKDQRA TTPYMTKYER ARILGTRALQ ISMNAPVFVD LEGETDPLRI DATA SEQUENCE AMKELAEKKI PLVIRRYLPD GSFEDWSVEE LIVDL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 71 E C 0.000 176.684 176.600 0.140 0.000 1.382 71 E CA 0.000 56.464 56.400 0.106 0.000 0.976 71 E CB 0.000 29.747 29.700 0.078 0.000 0.812 72 K N -0.657 119.781 120.400 0.064 0.000 5.502 72 K HA 0.099 4.419 4.320 -0.000 0.000 0.379 72 K C -0.187 176.360 176.600 -0.088 0.000 0.908 72 K CA 1.042 57.336 56.287 0.011 0.000 1.130 72 K CB -2.051 30.466 32.500 0.030 0.000 1.893 72 K HN 1.986 nan 8.250 nan 0.000 0.379 73 A N 5.161 127.831 122.820 -0.249 0.000 2.357 73 A HA 0.534 4.854 4.320 -0.000 0.000 0.295 73 A C 0.175 177.479 177.584 -0.467 0.000 1.121 73 A CA -1.049 50.578 52.037 -0.684 0.000 0.742 73 A CB 0.719 19.276 19.000 -0.738 0.000 1.181 73 A HN 0.503 nan 8.150 nan 0.000 0.454 74 I N 2.603 122.893 120.570 -0.466 0.000 3.076 74 I HA -0.052 4.118 4.170 -0.000 0.000 0.321 74 I C -1.749 174.209 176.117 -0.263 0.000 1.216 74 I CA -0.636 60.492 61.300 -0.288 0.000 1.460 74 I CB -0.937 36.916 38.000 -0.245 0.000 1.313 74 I HN 0.400 nan 8.210 nan 0.000 0.546 75 P HA 0.114 nan 4.420 nan 0.000 0.275 75 P C 0.957 178.143 177.300 -0.189 0.000 1.270 75 P CA -0.527 62.476 63.100 -0.162 0.000 0.791 75 P CB 0.712 32.344 31.700 -0.114 0.000 1.089 76 K N -0.072 120.227 120.400 -0.169 0.000 1.991 76 K HA -0.152 4.168 4.320 -0.000 0.000 0.212 76 K C 0.729 177.210 176.600 -0.198 0.000 1.049 76 K CA 1.678 57.846 56.287 -0.198 0.000 0.932 76 K CB -0.424 31.989 32.500 -0.144 0.000 0.717 76 K HN 0.405 nan 8.250 nan 0.000 0.441 77 D N 0.741 121.064 120.400 -0.127 0.000 1.864 77 D HA -0.105 4.535 4.640 -0.000 0.000 0.255 77 D C -0.203 176.045 176.300 -0.086 0.000 1.119 77 D CA 0.638 54.585 54.000 -0.088 0.000 0.941 77 D CB -0.307 40.460 40.800 -0.054 0.000 1.300 77 D HN 0.114 nan 8.370 nan 0.000 0.485 78 Q N -0.644 119.132 119.800 -0.040 0.000 2.527 78 Q HA -0.209 4.131 4.340 -0.000 0.000 0.239 78 Q C -0.530 175.482 176.000 0.020 0.000 1.336 78 Q CA 0.506 56.300 55.803 -0.015 0.000 0.764 78 Q CB -0.473 28.243 28.738 -0.037 0.000 0.859 78 Q HN 0.274 nan 8.270 nan 0.000 0.306 79 R N 1.635 122.184 120.500 0.082 0.000 4.394 79 R HA 0.324 4.664 4.340 -0.000 0.000 0.257 79 R C 1.137 177.544 176.300 0.179 0.000 1.727 79 R CA 0.455 56.671 56.100 0.193 0.000 1.497 79 R CB 0.159 30.583 30.300 0.206 0.000 1.406 79 R HN 0.594 nan 8.270 nan 0.000 0.745 80 A N 1.243 124.148 122.820 0.141 0.000 2.084 80 A HA -0.180 4.139 4.320 -0.000 0.000 0.221 80 A C 1.470 179.131 177.584 0.128 0.000 1.161 80 A CA 1.907 54.011 52.037 0.112 0.000 0.653 80 A CB -0.246 18.802 19.000 0.079 0.000 0.802 80 A HN 0.633 nan 8.150 nan 0.000 0.457 81 T N -4.787 109.884 114.554 0.196 0.000 2.644 81 T HA 0.511 4.861 4.350 -0.000 0.000 0.253 81 T C 0.027 174.748 174.700 0.035 0.000 0.910 81 T CA -0.018 62.160 62.100 0.130 0.000 1.066 81 T CB 0.569 69.547 68.868 0.184 0.000 1.484 81 T HN 0.006 nan 8.240 nan 0.000 0.560 82 T N 2.728 117.230 114.554 -0.087 0.000 2.845 82 T HA 0.434 4.784 4.350 -0.000 0.000 0.288 82 T C -1.847 172.606 174.700 -0.412 0.000 0.980 82 T CA -1.060 60.953 62.100 -0.146 0.000 1.071 82 T CB 1.149 69.959 68.868 -0.097 0.000 0.941 82 T HN 0.421 nan 8.240 nan 0.000 0.487 83 P HA 0.038 nan 4.420 nan 0.000 0.222 83 P C -0.097 177.000 177.300 -0.339 0.000 1.153 83 P CA 0.574 63.408 63.100 -0.442 0.000 0.798 83 P CB 0.029 31.651 31.700 -0.129 0.000 0.796 84 Y N -0.792 119.346 120.300 -0.270 0.000 2.357 84 Y HA 0.207 4.756 4.550 -0.000 0.000 0.340 84 Y C 1.241 177.028 175.900 -0.189 0.000 1.260 84 Y CA -0.376 57.617 58.100 -0.179 0.000 1.425 84 Y CB -0.061 38.332 38.460 -0.112 0.000 1.326 84 Y HN -0.170 nan 8.280 nan 0.000 0.580 85 M N 2.658 122.266 119.600 0.013 0.000 2.113 85 M HA 0.221 4.700 4.480 -0.000 0.000 0.352 85 M C -0.248 176.074 176.300 0.035 0.000 1.170 85 M CA -0.585 54.708 55.300 -0.013 0.000 1.053 85 M CB 0.480 33.069 32.600 -0.017 0.000 1.601 85 M HN 0.870 nan 8.290 nan 0.000 0.459 86 T N 1.660 116.240 114.554 0.043 0.000 2.900 86 T HA 0.181 4.531 4.350 -0.000 0.000 0.307 86 T C 1.069 175.829 174.700 0.101 0.000 1.065 86 T CA -0.510 61.650 62.100 0.099 0.000 1.105 86 T CB 0.696 69.660 68.868 0.159 0.000 0.979 86 T HN 0.837 nan 8.240 nan 0.000 0.544 87 K N 0.707 121.156 120.400 0.082 0.000 2.103 87 K HA -0.202 4.117 4.320 -0.000 0.000 0.207 87 K C 1.504 178.049 176.600 -0.093 0.000 1.048 87 K CA 1.616 57.862 56.287 -0.068 0.000 0.930 87 K CB -0.713 31.661 32.500 -0.210 0.000 0.716 87 K HN 0.703 nan 8.250 nan 0.000 0.444 88 Y N 1.963 122.269 120.300 0.010 0.000 2.439 88 Y HA -0.016 4.534 4.550 -0.000 0.000 0.292 88 Y C 2.067 177.977 175.900 0.017 0.000 1.130 88 Y CA 0.800 58.908 58.100 0.014 0.000 1.254 88 Y CB -0.194 38.276 38.460 0.017 0.000 1.000 88 Y HN 0.192 nan 8.280 nan 0.000 0.554 89 E N 0.256 120.558 120.200 0.170 0.000 2.008 89 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 89 E C 2.323 178.960 176.600 0.063 0.000 0.986 89 E CA 0.678 57.138 56.400 0.100 0.000 0.807 89 E CB -0.213 29.531 29.700 0.074 0.000 0.766 89 E HN 0.237 nan 8.360 nan 0.000 0.450 90 R N 1.192 121.717 120.500 0.042 0.000 2.113 90 R HA -0.236 4.104 4.340 -0.000 0.000 0.244 90 R C 2.176 178.485 176.300 0.015 0.000 1.142 90 R CA 1.781 57.893 56.100 0.021 0.000 0.953 90 R CB -0.418 29.886 30.300 0.007 0.000 0.860 90 R HN 0.184 nan 8.270 nan 0.000 0.438 91 A N 1.251 124.073 122.820 0.004 0.000 1.883 91 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 91 A C 2.255 179.849 177.584 0.017 0.000 1.186 91 A CA 1.775 53.809 52.037 -0.006 0.000 0.624 91 A CB -0.612 18.366 19.000 -0.038 0.000 0.822 91 A HN 0.452 nan 8.150 nan 0.000 0.444 92 R N -0.108 120.415 120.500 0.039 0.000 2.096 92 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 92 R C 1.736 178.059 176.300 0.039 0.000 1.127 92 R CA 1.700 57.829 56.100 0.047 0.000 0.968 92 R CB -0.468 29.873 30.300 0.069 0.000 0.861 92 R HN 0.464 nan 8.270 nan 0.000 0.440 93 I N 0.572 121.165 120.570 0.039 0.000 2.133 93 I HA -0.236 3.933 4.170 -0.000 0.000 0.238 93 I C 2.293 178.427 176.117 0.028 0.000 1.074 93 I CA 1.233 62.554 61.300 0.036 0.000 1.342 93 I CB -1.269 36.754 38.000 0.038 0.000 1.053 93 I HN 0.225 nan 8.210 nan 0.000 0.404 94 L N 0.833 122.068 121.223 0.022 0.000 2.034 94 L HA -0.239 4.101 4.340 -0.000 0.000 0.217 94 L C 2.669 179.547 176.870 0.013 0.000 1.077 94 L CA 1.908 56.757 54.840 0.015 0.000 0.769 94 L CB -1.125 40.938 42.059 0.008 0.000 0.890 94 L HN 0.364 nan 8.230 nan 0.000 0.435 95 G N -1.434 107.374 108.800 0.014 0.000 2.459 95 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 95 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 95 G C 1.530 176.439 174.900 0.015 0.000 1.183 95 G CA 1.350 46.459 45.100 0.013 0.000 0.776 95 G HN 0.330 nan 8.290 nan 0.000 0.552 96 T N 0.336 114.902 114.554 0.021 0.000 2.746 96 T HA -0.065 4.285 4.350 -0.000 0.000 0.267 96 T C 2.484 177.195 174.700 0.017 0.000 1.039 96 T CA 1.056 63.168 62.100 0.021 0.000 1.142 96 T CB -0.117 68.769 68.868 0.029 0.000 0.866 96 T HN 0.033 nan 8.240 nan 0.000 0.444 97 R N 1.361 121.872 120.500 0.019 0.000 2.092 97 R HA 0.179 4.519 4.340 -0.000 0.000 0.231 97 R C 2.515 178.815 176.300 0.000 0.000 1.119 97 R CA 1.357 57.465 56.100 0.013 0.000 0.970 97 R CB -1.087 29.225 30.300 0.020 0.000 0.864 97 R HN 0.425 nan 8.270 nan 0.000 0.440 98 A N 0.744 123.565 122.820 0.002 0.000 2.019 98 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 98 A C 2.033 179.614 177.584 -0.005 0.000 1.164 98 A CA 0.887 52.922 52.037 -0.003 0.000 0.644 98 A CB -0.408 18.592 19.000 -0.000 0.000 0.805 98 A HN 0.277 nan 8.150 nan 0.000 0.449 99 L N -0.837 120.385 121.223 -0.002 0.000 2.418 99 L HA -0.012 4.328 4.340 -0.000 0.000 0.218 99 L C 1.907 178.773 176.870 -0.007 0.000 1.125 99 L CA 1.447 56.285 54.840 -0.002 0.000 0.835 99 L CB -0.625 41.436 42.059 0.004 0.000 0.953 99 L HN 0.549 nan 8.230 nan 0.000 0.454 100 Q N -0.816 118.978 119.800 -0.011 0.000 2.324 100 Q HA 0.034 4.374 4.340 -0.000 0.000 0.207 100 Q C 2.166 178.143 176.000 -0.038 0.000 0.928 100 Q CA 0.653 56.443 55.803 -0.022 0.000 0.890 100 Q CB 0.391 29.117 28.738 -0.021 0.000 1.001 100 Q HN 0.430 nan 8.270 nan 0.000 0.517 101 I N 1.359 121.906 120.570 -0.039 0.000 2.286 101 I HA -0.274 3.895 4.170 -0.000 0.000 0.248 101 I C 2.527 178.622 176.117 -0.037 0.000 1.115 101 I CA 1.377 62.649 61.300 -0.048 0.000 1.392 101 I CB -0.411 37.565 38.000 -0.040 0.000 1.065 101 I HN 0.216 nan 8.210 nan 0.000 0.418 102 S N 0.922 116.607 115.700 -0.026 0.000 2.442 102 S HA -0.087 4.383 4.470 -0.000 0.000 0.236 102 S C 1.340 175.927 174.600 -0.021 0.000 1.007 102 S CA 0.773 58.961 58.200 -0.020 0.000 0.965 102 S CB -0.345 62.846 63.200 -0.014 0.000 0.773 102 S HN 0.417 nan 8.310 nan 0.000 0.504 103 M N 3.331 122.916 119.600 -0.024 0.000 3.371 103 M HA 0.290 4.770 4.480 -0.000 0.000 0.212 103 M C -0.111 176.171 176.300 -0.030 0.000 1.200 103 M CA -0.358 54.928 55.300 -0.023 0.000 1.211 103 M CB 0.099 32.688 32.600 -0.017 0.000 1.210 103 M HN 0.395 nan 8.290 nan 0.000 0.601 104 N N -0.495 118.185 118.700 -0.033 0.000 2.696 104 N HA -0.207 4.532 4.740 -0.000 0.000 0.254 104 N C -0.525 174.953 175.510 -0.053 0.000 0.988 104 N CA 0.851 53.877 53.050 -0.040 0.000 0.775 104 N CB -1.277 37.192 38.487 -0.030 0.000 0.933 104 N HN 0.586 nan 8.380 nan 0.000 0.539 105 A N -0.184 122.596 122.820 -0.068 0.000 2.316 105 A HA 0.642 4.961 4.320 -0.000 0.000 0.284 105 A C -1.802 175.687 177.584 -0.159 0.000 1.115 105 A CA -1.312 50.668 52.037 -0.095 0.000 0.812 105 A CB 0.356 19.305 19.000 -0.085 0.000 1.064 105 A HN 0.242 nan 8.150 nan 0.000 0.489 106 P HA 0.279 nan 4.420 nan 0.000 0.266 106 P C -0.751 176.236 177.300 -0.521 0.000 1.195 106 P CA -0.041 62.863 63.100 -0.326 0.000 0.768 106 P CB 0.527 32.015 31.700 -0.353 0.000 0.838 107 V N 3.212 122.888 119.914 -0.397 0.000 2.532 107 V HA 0.291 4.411 4.120 -0.000 0.000 0.295 107 V C 0.469 176.368 176.094 -0.324 0.000 1.041 107 V CA -0.189 61.902 62.300 -0.347 0.000 0.926 107 V CB 1.030 32.767 31.823 -0.144 0.000 0.992 107 V HN 0.476 nan 8.190 nan 0.000 0.457 108 F N 2.302 122.254 119.950 0.003 0.000 2.730 108 F HA 0.454 4.981 4.527 0.000 0.000 0.295 108 F C 0.162 175.964 175.800 0.002 0.000 1.143 108 F CA -0.207 57.794 58.000 0.003 0.000 1.367 108 F CB 0.805 39.807 39.000 0.004 0.000 0.970 108 F HN 0.243 nan 8.300 nan 0.000 0.514 109 V N -0.686 119.304 119.914 0.128 0.000 3.078 109 V HA 0.238 4.358 4.120 -0.000 0.000 0.311 109 V C -0.875 175.248 176.094 0.047 0.000 1.138 109 V CA -1.179 61.168 62.300 0.079 0.000 1.007 109 V CB 2.440 34.297 31.823 0.056 0.000 1.045 109 V HN -0.092 nan 8.190 nan 0.000 0.432 110 D N 3.936 124.358 120.400 0.038 0.000 2.325 110 D HA 0.274 4.914 4.640 -0.000 0.000 0.251 110 D C -0.279 176.030 176.300 0.015 0.000 1.196 110 D CA -0.365 53.649 54.000 0.023 0.000 0.866 110 D CB 1.021 41.834 40.800 0.022 0.000 1.101 110 D HN 0.131 nan 8.370 nan 0.000 0.476 111 L N 1.789 123.017 121.223 0.007 0.000 2.477 111 L HA 0.081 4.421 4.340 -0.000 0.000 0.272 111 L C 1.394 178.266 176.870 0.003 0.000 1.157 111 L CA 0.392 55.234 54.840 0.003 0.000 0.889 111 L CB -0.444 41.613 42.059 -0.004 0.000 1.158 111 L HN 0.528 nan 8.230 nan 0.000 0.473 112 E N 2.017 122.219 120.200 0.004 0.000 2.416 112 E HA 0.185 4.535 4.350 -0.000 0.000 0.189 112 E C 0.941 177.542 176.600 0.002 0.000 1.091 112 E CA 0.461 56.863 56.400 0.004 0.000 0.889 112 E CB 0.075 29.777 29.700 0.004 0.000 1.015 112 E HN 1.015 nan 8.360 nan 0.000 0.479 113 G N 1.082 109.882 108.800 0.000 0.000 2.155 113 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.135 113 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.135 113 G C -0.360 174.539 174.900 -0.002 0.000 1.023 113 G CA -0.318 44.782 45.100 -0.001 0.000 0.688 113 G HN 0.301 nan 8.290 nan 0.000 0.499 114 E N -0.435 119.763 120.200 -0.003 0.000 2.249 114 E HA 0.739 5.089 4.350 -0.000 0.000 0.263 114 E C 0.749 177.345 176.600 -0.007 0.000 0.950 114 E CA -0.288 56.110 56.400 -0.004 0.000 0.827 114 E CB 1.449 31.147 29.700 -0.003 0.000 1.220 114 E HN 0.370 nan 8.360 nan 0.000 0.411 115 T N -2.754 111.795 114.554 -0.008 0.000 3.488 115 T HA 0.092 4.442 4.350 -0.000 0.000 0.312 115 T C -0.554 174.139 174.700 -0.011 0.000 0.931 115 T CA -0.561 61.533 62.100 -0.010 0.000 0.982 115 T CB 0.098 68.961 68.868 -0.009 0.000 1.198 115 T HN 0.251 nan 8.240 nan 0.000 0.545 116 D N 2.111 122.506 120.400 -0.009 0.000 2.349 116 D HA 0.422 5.062 4.640 -0.000 0.000 0.232 116 D C -1.745 174.549 176.300 -0.010 0.000 1.071 116 D CA -2.470 51.525 54.000 -0.009 0.000 0.832 116 D CB 2.163 42.959 40.800 -0.007 0.000 1.086 116 D HN -0.145 nan 8.370 nan 0.000 0.504 117 P HA -0.197 nan 4.420 nan 0.000 0.218 117 P C 1.195 178.489 177.300 -0.009 0.000 1.147 117 P CA 0.639 63.731 63.100 -0.014 0.000 0.827 117 P CB 0.300 31.992 31.700 -0.014 0.000 0.778 118 L N -1.439 119.780 121.223 -0.007 0.000 2.202 118 L HA 0.149 4.489 4.340 -0.000 0.000 0.205 118 L C 2.265 179.133 176.870 -0.004 0.000 1.083 118 L CA 1.617 56.454 54.840 -0.004 0.000 0.790 118 L CB -0.855 41.202 42.059 -0.004 0.000 0.942 118 L HN -0.311 nan 8.230 nan 0.000 0.452 119 R N -0.651 119.847 120.500 -0.004 0.000 2.148 119 R HA 0.001 4.341 4.340 -0.000 0.000 0.223 119 R C 1.893 178.191 176.300 -0.002 0.000 1.088 119 R CA 1.226 57.325 56.100 -0.003 0.000 0.985 119 R CB -0.400 29.897 30.300 -0.004 0.000 0.880 119 R HN 0.332 nan 8.270 nan 0.000 0.451 120 I N 0.140 120.708 120.570 -0.004 0.000 2.162 120 I HA -0.032 4.138 4.170 -0.000 0.000 0.238 120 I C 2.063 178.181 176.117 0.002 0.000 1.076 120 I CA 1.569 62.867 61.300 -0.004 0.000 1.353 120 I CB -0.898 37.095 38.000 -0.011 0.000 1.063 120 I HN 0.203 nan 8.210 nan 0.000 0.408 121 A N 0.063 122.883 122.820 0.001 0.000 2.042 121 A HA -0.266 4.053 4.320 -0.000 0.000 0.222 121 A C 2.315 179.906 177.584 0.012 0.000 1.167 121 A CA 1.883 53.925 52.037 0.008 0.000 0.649 121 A CB -0.737 18.267 19.000 0.007 0.000 0.809 121 A HN 0.448 nan 8.150 nan 0.000 0.457 122 M N -1.264 118.340 119.600 0.008 0.000 2.175 122 M HA -0.116 4.363 4.480 -0.000 0.000 0.264 122 M C 2.243 178.549 176.300 0.010 0.000 1.063 122 M CA 1.891 57.195 55.300 0.007 0.000 1.119 122 M CB -0.408 32.194 32.600 0.003 0.000 1.377 122 M HN 0.486 nan 8.290 nan 0.000 0.415 123 K N 0.878 121.285 120.400 0.011 0.000 2.155 123 K HA -0.111 4.209 4.320 -0.000 0.000 0.203 123 K C 1.610 178.225 176.600 0.024 0.000 1.052 123 K CA 1.046 57.342 56.287 0.015 0.000 0.948 123 K CB 0.145 32.653 32.500 0.013 0.000 0.728 123 K HN 0.319 nan 8.250 nan 0.000 0.448 124 E N 0.376 120.594 120.200 0.030 0.000 2.204 124 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 124 E C 1.805 178.431 176.600 0.042 0.000 0.989 124 E CA 0.626 57.055 56.400 0.048 0.000 0.824 124 E CB 0.081 29.816 29.700 0.058 0.000 0.756 124 E HN 0.198 nan 8.360 nan 0.000 0.477 125 L N 0.308 121.548 121.223 0.029 0.000 2.131 125 L HA 0.024 4.364 4.340 -0.000 0.000 0.206 125 L C 2.120 178.999 176.870 0.014 0.000 1.087 125 L CA 1.405 56.258 54.840 0.022 0.000 0.767 125 L CB -0.266 41.802 42.059 0.016 0.000 0.917 125 L HN -0.024 nan 8.230 nan 0.000 0.441 126 A N -0.645 122.182 122.820 0.013 0.000 1.873 126 A HA -0.191 4.129 4.320 -0.000 0.000 0.215 126 A C 2.105 179.695 177.584 0.010 0.000 1.186 126 A CA 1.702 53.744 52.037 0.008 0.000 0.616 126 A CB -0.595 18.410 19.000 0.008 0.000 0.823 126 A HN 0.562 nan 8.150 nan 0.000 0.442 127 E N -0.805 119.405 120.200 0.017 0.000 2.478 127 E HA -0.062 4.287 4.350 -0.000 0.000 0.198 127 E C -0.148 176.462 176.600 0.017 0.000 1.046 127 E CA 0.235 56.646 56.400 0.018 0.000 0.870 127 E CB 0.048 29.765 29.700 0.027 0.000 0.818 127 E HN 0.263 nan 8.360 nan 0.000 0.527 128 K N 0.130 120.541 120.400 0.018 0.000 3.230 128 K HA -0.177 4.143 4.320 -0.000 0.000 0.285 128 K C -0.570 176.042 176.600 0.020 0.000 1.196 128 K CA 0.767 57.063 56.287 0.015 0.000 0.838 128 K CB -1.508 30.995 32.500 0.004 0.000 1.262 128 K HN 0.202 nan 8.250 nan 0.000 0.492 129 K N 0.571 120.994 120.400 0.038 0.000 3.147 129 K HA 0.352 4.672 4.320 -0.000 0.000 0.214 129 K C 0.053 176.710 176.600 0.095 0.000 1.221 129 K CA -0.152 56.162 56.287 0.045 0.000 1.117 129 K CB 0.352 32.885 32.500 0.055 0.000 1.278 129 K HN 0.104 nan 8.250 nan 0.000 0.479 130 I N 2.292 122.907 120.570 0.075 0.000 2.354 130 I HA 0.210 4.379 4.170 -0.000 0.000 0.286 130 I C -2.184 173.978 176.117 0.075 0.000 1.007 130 I CA -2.347 59.010 61.300 0.095 0.000 1.167 130 I CB 1.461 39.505 38.000 0.073 0.000 1.320 130 I HN -0.013 nan 8.210 nan 0.000 0.458 131 P HA 0.349 nan 4.420 nan 0.000 0.231 131 P C -0.876 176.460 177.300 0.061 0.000 1.811 131 P CA 0.159 63.294 63.100 0.060 0.000 1.051 131 P CB -0.047 31.693 31.700 0.067 0.000 1.951 132 L N 0.621 121.877 121.223 0.055 0.000 2.393 132 L HA 0.636 4.975 4.340 -0.000 0.000 0.260 132 L C -0.640 176.264 176.870 0.056 0.000 1.002 132 L CA -1.291 53.581 54.840 0.054 0.000 0.818 132 L CB 2.939 45.031 42.059 0.056 0.000 1.369 132 L HN -0.187 nan 8.230 nan 0.000 0.412 133 V N 3.842 123.789 119.914 0.055 0.000 2.443 133 V HA 0.424 4.544 4.120 -0.000 0.000 0.293 133 V C -0.204 175.934 176.094 0.073 0.000 1.021 133 V CA -0.517 61.823 62.300 0.066 0.000 0.848 133 V CB 1.820 33.671 31.823 0.047 0.000 0.998 133 V HN 0.404 nan 8.190 nan 0.000 0.424 134 I N 6.394 127.029 120.570 0.108 0.000 2.533 134 I HA 0.289 4.459 4.170 -0.000 0.000 0.284 134 I C 0.553 176.732 176.117 0.104 0.000 1.109 134 I CA 0.339 61.705 61.300 0.109 0.000 1.412 134 I CB 0.722 38.806 38.000 0.140 0.000 1.396 134 I HN 0.645 nan 8.210 nan 0.000 0.543 135 R N 7.164 127.676 120.500 0.021 0.000 2.239 135 R HA 0.383 4.723 4.340 -0.000 0.000 0.332 135 R C -0.577 175.621 176.300 -0.170 0.000 0.988 135 R CA -0.642 55.414 56.100 -0.073 0.000 0.859 135 R CB 0.683 30.869 30.300 -0.189 0.000 1.148 135 R HN 0.560 nan 8.270 nan 0.000 0.482 136 R N 3.366 123.848 120.500 -0.030 0.000 2.357 136 R HA 0.179 4.519 4.340 -0.000 0.000 0.296 136 R C -0.961 175.304 176.300 -0.058 0.000 1.052 136 R CA -0.261 55.846 56.100 0.013 0.000 0.988 136 R CB 1.065 31.468 30.300 0.172 0.000 1.025 136 R HN 0.519 nan 8.270 nan 0.000 0.469 137 Y N 2.767 123.154 120.300 0.144 0.000 2.328 137 Y HA 0.282 4.831 4.550 -0.001 0.000 0.337 137 Y C 0.058 176.024 175.900 0.110 0.000 1.008 137 Y CA -0.757 57.426 58.100 0.140 0.000 1.129 137 Y CB 1.220 39.727 38.460 0.079 0.000 1.185 137 Y HN 0.263 nan 8.280 nan 0.000 0.476 138 L N 6.541 127.947 121.223 0.304 0.000 2.289 138 L HA 0.318 4.658 4.340 -0.000 0.000 0.285 138 L C -1.501 175.462 176.870 0.155 0.000 1.049 138 L CA -1.838 53.113 54.840 0.185 0.000 0.804 138 L CB 1.179 43.321 42.059 0.139 0.000 1.195 138 L HN 0.473 nan 8.230 nan 0.000 0.428 139 P HA -0.290 nan 4.420 nan 0.000 0.226 139 P C 0.938 178.272 177.300 0.056 0.000 1.154 139 P CA 1.716 64.853 63.100 0.061 0.000 0.918 139 P CB -0.014 31.713 31.700 0.044 0.000 0.790 140 D N -2.125 118.314 120.400 0.065 0.000 2.309 140 D HA -0.071 4.568 4.640 -0.000 0.000 0.212 140 D C 1.576 177.918 176.300 0.070 0.000 0.968 140 D CA 1.812 55.846 54.000 0.056 0.000 0.882 140 D CB -0.799 40.031 40.800 0.049 0.000 0.918 140 D HN 0.377 nan 8.370 nan 0.000 0.503 141 G N -0.399 108.467 108.800 0.109 0.000 2.545 141 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.195 141 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.195 141 G C 0.449 175.527 174.900 0.297 0.000 1.009 141 G CA 0.302 45.486 45.100 0.141 0.000 0.703 141 G HN 0.777 nan 8.290 nan 0.000 0.479 142 S N 0.428 116.280 115.700 0.253 0.000 2.606 142 S HA 0.730 5.199 4.470 -0.000 0.000 0.257 142 S C -0.101 174.742 174.600 0.405 0.000 1.327 142 S CA 0.627 58.986 58.200 0.265 0.000 0.984 142 S CB 0.901 64.135 63.200 0.057 0.000 0.941 142 S HN 1.809 nan 8.310 nan 0.000 0.576 143 F N -2.883 117.108 119.950 0.068 0.000 2.703 143 F HA 0.707 5.234 4.527 -0.000 0.000 0.308 143 F C -1.123 174.628 175.800 -0.083 0.000 1.126 143 F CA -1.094 56.887 58.000 -0.031 0.000 0.959 143 F CB 1.044 39.927 39.000 -0.195 0.000 1.297 143 F HN 0.574 nan 8.300 nan 0.000 0.441 144 E N 1.023 121.227 120.200 0.007 0.000 2.207 144 E HA 0.395 4.745 4.350 -0.000 0.000 0.270 144 E C -1.637 174.923 176.600 -0.066 0.000 0.927 144 E CA -1.114 55.224 56.400 -0.103 0.000 0.799 144 E CB 2.116 31.815 29.700 -0.003 0.000 1.172 144 E HN 0.485 nan 8.360 nan 0.000 0.404 145 D N 1.487 121.736 120.400 -0.252 0.000 2.308 145 D HA 0.326 4.966 4.640 -0.000 0.000 0.242 145 D C -1.277 174.810 176.300 -0.355 0.000 1.059 145 D CA -0.256 53.648 54.000 -0.160 0.000 0.830 145 D CB 0.710 41.457 40.800 -0.087 0.000 1.161 145 D HN 0.229 nan 8.370 nan 0.000 0.494 146 W N 1.505 122.805 121.300 -0.001 0.000 2.683 146 W HA 0.343 5.002 4.660 -0.001 0.000 0.329 146 W C 0.403 176.922 176.519 -0.001 0.000 1.037 146 W CA -0.833 56.511 57.345 -0.002 0.000 1.232 146 W CB 1.333 30.794 29.460 0.001 0.000 1.390 146 W HN 0.204 nan 8.180 nan 0.000 0.465 147 S N 0.127 115.945 115.700 0.197 0.000 2.652 147 S HA 0.344 4.814 4.470 -0.000 0.000 0.270 147 S C 0.319 174.994 174.600 0.125 0.000 1.243 147 S CA -0.815 57.459 58.200 0.123 0.000 0.999 147 S CB 1.377 64.616 63.200 0.065 0.000 0.973 147 S HN 0.371 nan 8.310 nan 0.000 0.544 148 V N 1.205 121.167 119.914 0.081 0.000 3.592 148 V HA 0.040 4.160 4.120 -0.000 0.000 0.272 148 V C 1.916 178.034 176.094 0.041 0.000 1.228 148 V CA 0.842 63.177 62.300 0.058 0.000 1.173 148 V CB -1.738 30.114 31.823 0.048 0.000 0.873 148 V HN 0.865 nan 8.190 nan 0.000 0.476 149 E N 0.392 120.619 120.200 0.046 0.000 2.075 149 E HA -0.093 4.257 4.350 -0.000 0.000 0.190 149 E C 2.036 178.661 176.600 0.041 0.000 0.969 149 E CA 0.692 57.111 56.400 0.031 0.000 0.815 149 E CB 0.113 29.827 29.700 0.023 0.000 0.776 149 E HN 0.657 nan 8.360 nan 0.000 0.457 150 E N 0.572 120.825 120.200 0.088 0.000 2.152 150 E HA -0.045 4.305 4.350 -0.000 0.000 0.192 150 E C 0.391 177.047 176.600 0.093 0.000 0.983 150 E CA 0.232 56.717 56.400 0.141 0.000 0.818 150 E CB 0.156 30.031 29.700 0.292 0.000 0.758 150 E HN 0.127 nan 8.360 nan 0.000 0.467 151 L N 2.050 123.304 121.223 0.051 0.000 2.380 151 L HA 0.158 4.497 4.340 -0.000 0.000 0.273 151 L C 0.163 176.958 176.870 -0.125 0.000 1.138 151 L CA -0.220 54.577 54.840 -0.072 0.000 0.832 151 L CB 0.683 42.711 42.059 -0.052 0.000 1.124 151 L HN -0.003 nan 8.230 nan 0.000 0.454 152 I N 3.455 123.876 120.570 -0.249 0.000 2.441 152 I HA 0.135 4.305 4.170 -0.000 0.000 0.287 152 I C -0.189 175.805 176.117 -0.205 0.000 1.049 152 I CA -0.568 60.548 61.300 -0.307 0.000 1.381 152 I CB 1.162 38.758 38.000 -0.672 0.000 1.409 152 I HN 0.197 nan 8.210 nan 0.000 0.523 153 V N 6.016 125.859 119.914 -0.118 0.000 2.304 153 V HA 0.108 4.228 4.120 -0.000 0.000 0.269 153 V C 0.174 176.255 176.094 -0.021 0.000 1.036 153 V CA -0.011 62.260 62.300 -0.048 0.000 0.840 153 V CB 0.874 32.681 31.823 -0.027 0.000 1.036 153 V HN 0.786 nan 8.190 nan 0.000 0.466 154 D N 3.535 123.958 120.400 0.037 0.000 3.013 154 D HA 0.335 4.974 4.640 -0.000 0.000 0.256 154 D C 0.845 177.186 176.300 0.067 0.000 1.573 154 D CA 0.275 54.328 54.000 0.088 0.000 1.197 154 D CB 0.129 41.081 40.800 0.253 0.000 1.041 154 D HN 0.301 nan 8.370 nan 0.000 0.304 155 L N 0.000 121.270 121.223 0.079 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 155 L CA 0.000 54.861 54.840 0.036 0.000 0.813 155 L CB 0.000 42.069 42.059 0.017 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502