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 2p5m_1_B DATA FIRST_RESID 71 DATA SEQUENCE NPLSKLKRAL MDAFVKIDSA SHMIVLKTMP GNAQAIGALM DNLDWDEMMG DATA SEQUENCE TICGDDTILI ICRTPEDTEG VKNRLLELL 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 N HA 0.000 nan 4.740 nan 0.000 0.220 71 N C 0.000 175.499 175.510 -0.019 0.000 1.280 71 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 71 N CB 0.000 38.489 38.487 0.004 0.000 1.341 72 P HA -0.208 nan 4.420 nan 0.000 0.217 72 P C 1.578 178.829 177.300 -0.081 0.000 1.162 72 P CA 0.854 63.914 63.100 -0.067 0.000 0.901 72 P CB 0.407 32.052 31.700 -0.091 0.000 0.793 73 L N -0.180 121.010 121.223 -0.055 0.000 2.042 73 L HA -0.127 4.213 4.340 0.000 0.000 0.210 73 L C 2.439 179.299 176.870 -0.018 0.000 1.076 73 L CA 2.011 56.832 54.840 -0.033 0.000 0.749 73 L CB -1.375 40.717 42.059 0.056 0.000 0.893 73 L HN -0.117 nan 8.230 nan 0.000 0.432 74 S N -0.830 114.866 115.700 -0.008 0.000 2.368 74 S HA -0.158 4.312 4.470 0.000 0.000 0.224 74 S C 1.902 176.493 174.600 -0.015 0.000 1.029 74 S CA 1.142 59.339 58.200 -0.006 0.000 0.988 74 S CB -0.191 63.008 63.200 -0.001 0.000 0.838 74 S HN 0.419 nan 8.310 nan 0.000 0.462 75 K N 0.680 121.065 120.400 -0.024 0.000 2.026 75 K HA -0.076 4.244 4.320 0.000 0.000 0.208 75 K C 2.126 178.707 176.600 -0.032 0.000 1.048 75 K CA 1.096 57.367 56.287 -0.027 0.000 0.929 75 K CB -0.403 32.078 32.500 -0.033 0.000 0.713 75 K HN 0.185 nan 8.250 nan 0.000 0.439 76 L N 2.016 123.209 121.223 -0.050 0.000 2.017 76 L HA -0.195 4.145 4.340 0.000 0.000 0.208 76 L C 2.242 179.095 176.870 -0.029 0.000 1.073 76 L CA 1.857 56.665 54.840 -0.054 0.000 0.745 76 L CB -0.440 41.557 42.059 -0.102 0.000 0.894 76 L HN 0.029 nan 8.230 nan 0.000 0.432 77 K N -0.761 119.624 120.400 -0.025 0.000 2.032 77 K HA -0.219 4.101 4.320 0.000 0.000 0.209 77 K C 2.298 178.892 176.600 -0.011 0.000 1.048 77 K CA 1.715 57.991 56.287 -0.018 0.000 0.927 77 K CB -0.142 32.351 32.500 -0.011 0.000 0.712 77 K HN 0.300 nan 8.250 nan 0.000 0.441 78 R N -0.176 120.319 120.500 -0.008 0.000 2.083 78 R HA -0.158 4.182 4.340 0.000 0.000 0.237 78 R C 2.410 178.713 176.300 0.004 0.000 1.137 78 R CA 1.524 57.622 56.100 -0.003 0.000 0.951 78 R CB -0.468 29.829 30.300 -0.004 0.000 0.851 78 R HN 0.287 nan 8.270 nan 0.000 0.434 79 A N 1.053 123.874 122.820 0.002 0.000 1.972 79 A HA -0.108 4.212 4.320 0.000 0.000 0.219 79 A C 2.166 179.770 177.584 0.034 0.000 1.169 79 A CA 1.107 53.151 52.037 0.012 0.000 0.635 79 A CB -0.456 18.546 19.000 0.003 0.000 0.810 79 A HN 0.196 nan 8.150 nan 0.000 0.446 80 L N -1.098 120.147 121.223 0.036 0.000 2.201 80 L HA -0.154 4.186 4.340 0.000 0.000 0.212 80 L C 2.700 179.624 176.870 0.090 0.000 1.105 80 L CA 1.239 56.126 54.840 0.080 0.000 0.775 80 L CB -0.439 41.641 42.059 0.036 0.000 0.913 80 L HN 0.577 nan 8.230 nan 0.000 0.440 81 M N -0.053 119.573 119.600 0.043 0.000 2.082 81 M HA -0.288 4.192 4.480 0.000 0.000 0.258 81 M C 1.414 177.754 176.300 0.068 0.000 1.069 81 M CA 2.097 57.423 55.300 0.043 0.000 1.102 81 M CB -0.062 32.551 32.600 0.022 0.000 1.336 81 M HN 0.213 nan 8.290 nan 0.000 0.404 82 D N -0.539 119.896 120.400 0.058 0.000 2.277 82 D HA 0.132 4.772 4.640 0.000 0.000 0.209 82 D C 1.733 178.071 176.300 0.062 0.000 0.970 82 D CA 1.259 55.290 54.000 0.052 0.000 0.874 82 D CB 0.107 40.926 40.800 0.031 0.000 0.982 82 D HN 0.484 nan 8.370 nan 0.000 0.504 83 A N 0.242 123.108 122.820 0.077 0.000 2.095 83 A HA 0.088 4.408 4.320 0.000 0.000 0.212 83 A C 0.745 178.381 177.584 0.087 0.000 1.162 83 A CA -0.334 51.741 52.037 0.063 0.000 0.753 83 A CB -0.329 18.701 19.000 0.049 0.000 0.840 83 A HN 0.151 nan 8.150 nan 0.000 0.468 84 F N 0.210 120.159 119.950 -0.002 0.000 2.484 84 F HA 0.345 4.872 4.527 0.000 0.000 0.360 84 F C 0.887 176.688 175.800 0.002 0.000 1.101 84 F CA 0.326 58.327 58.000 0.001 0.000 1.251 84 F CB 1.073 40.075 39.000 0.004 0.000 1.132 84 F HN -0.112 nan 8.300 nan 0.000 0.570 85 V N 3.692 123.030 119.914 -0.961 0.000 3.029 85 V HA 0.256 4.376 4.120 0.000 0.000 0.230 85 V C -0.179 175.235 176.094 -1.133 0.000 1.254 85 V CA 0.070 61.915 62.300 -0.758 0.000 1.276 85 V CB 0.135 31.742 31.823 -0.361 0.000 1.080 85 V HN 0.708 nan 8.190 nan 0.000 0.495 86 K N -0.278 119.360 120.400 -1.269 0.000 2.562 86 K HA 0.601 4.921 4.320 0.000 0.000 0.267 86 K C -2.191 174.262 176.600 -0.245 0.000 0.938 86 K CA -0.505 55.427 56.287 -0.591 0.000 0.840 86 K CB 3.088 35.438 32.500 -0.249 0.000 1.390 86 K HN 0.163 nan 8.250 nan 0.000 0.428 87 I N 1.992 122.650 120.570 0.148 0.000 2.619 87 I HA 0.460 4.630 4.170 0.000 0.000 0.292 87 I C -1.721 174.466 176.117 0.117 0.000 1.100 87 I CA -0.311 61.107 61.300 0.196 0.000 1.043 87 I CB 1.840 40.056 38.000 0.360 0.000 1.239 87 I HN 0.709 nan 8.210 nan 0.000 0.420 88 D N 3.544 123.986 120.400 0.071 0.000 2.643 88 D HA 0.649 5.289 4.640 0.000 0.000 0.283 88 D C -1.620 174.702 176.300 0.036 0.000 1.242 88 D CA 0.030 54.059 54.000 0.048 0.000 0.863 88 D CB 2.583 43.398 40.800 0.025 0.000 1.382 88 D HN 0.568 nan 8.370 nan 0.000 0.444 89 S N -0.547 115.167 115.700 0.023 0.000 2.570 89 S HA 0.930 5.400 4.470 0.000 0.000 0.270 89 S C -1.501 173.097 174.600 -0.002 0.000 1.149 89 S CA -0.611 57.596 58.200 0.012 0.000 0.837 89 S CB 1.760 64.974 63.200 0.024 0.000 1.124 89 S HN 0.818 nan 8.310 nan 0.000 0.465 90 A N 0.863 123.671 122.820 -0.021 0.000 2.566 90 A HA 0.898 5.218 4.320 0.000 0.000 0.297 90 A C 0.335 177.888 177.584 -0.052 0.000 1.059 90 A CA 0.068 52.089 52.037 -0.027 0.000 0.691 90 A CB 0.632 19.614 19.000 -0.031 0.000 1.282 90 A HN 2.460 nan 8.150 nan 0.000 0.401 91 S N 0.177 115.862 115.700 -0.025 0.000 3.949 91 S HA -0.308 4.162 4.470 0.000 0.000 0.626 91 S C 0.867 175.472 174.600 0.009 0.000 2.168 91 S CA 1.901 60.094 58.200 -0.012 0.000 4.124 91 S CB -1.312 61.842 63.200 -0.076 0.000 0.220 91 S HN 2.282 nan 8.310 nan 0.000 0.750 92 H N 2.543 121.622 119.070 0.016 0.000 2.524 92 H HA 0.557 5.113 4.556 0.000 0.000 0.299 92 H C 0.411 175.754 175.328 0.025 0.000 1.074 92 H CA 0.170 56.229 56.048 0.019 0.000 1.115 92 H CB -0.660 29.112 29.762 0.017 0.000 1.522 92 H HN 0.678 nan 8.280 nan 0.000 0.543 93 M N -0.229 119.275 119.600 -0.160 0.000 2.550 93 M HA 0.555 5.035 4.480 0.000 0.000 0.292 93 M C -1.961 174.323 176.300 -0.026 0.000 1.221 93 M CA -1.141 54.104 55.300 -0.091 0.000 0.873 93 M CB 3.036 35.536 32.600 -0.167 0.000 1.727 93 M HN -0.084 nan 8.290 nan 0.000 0.459 94 I N 2.114 122.692 120.570 0.013 0.000 2.404 94 I HA 0.503 4.673 4.170 0.000 0.000 0.293 94 I C -0.810 175.321 176.117 0.024 0.000 0.992 94 I CA -1.127 60.193 61.300 0.033 0.000 1.149 94 I CB 2.228 40.269 38.000 0.068 0.000 1.315 94 I HN 0.469 nan 8.210 nan 0.000 0.446 95 V N 6.881 126.806 119.914 0.020 0.000 2.347 95 V HA 0.333 4.453 4.120 0.000 0.000 0.280 95 V C -0.455 175.653 176.094 0.022 0.000 1.021 95 V CA -0.582 61.724 62.300 0.010 0.000 0.847 95 V CB 1.522 33.341 31.823 -0.007 0.000 0.990 95 V HN 0.363 nan 8.190 nan 0.000 0.444 96 L N 5.907 127.143 121.223 0.023 0.000 2.298 96 L HA 0.640 4.980 4.340 0.000 0.000 0.284 96 L C -0.385 176.464 176.870 -0.035 0.000 1.013 96 L CA -0.710 54.148 54.840 0.030 0.000 0.824 96 L CB 1.357 43.467 42.059 0.086 0.000 1.221 96 L HN 0.640 nan 8.230 nan 0.000 0.418 97 K N 2.874 123.201 120.400 -0.121 0.000 2.159 97 K HA 0.736 5.056 4.320 0.000 0.000 0.266 97 K C -0.293 176.176 176.600 -0.218 0.000 0.975 97 K CA -0.220 55.975 56.287 -0.153 0.000 0.865 97 K CB 1.092 33.491 32.500 -0.169 0.000 1.087 97 K HN 0.831 nan 8.250 nan 0.000 0.446 98 T N 0.544 115.019 114.554 -0.130 0.000 2.883 98 T HA 0.455 4.805 4.350 0.000 0.000 0.284 98 T C 0.285 174.933 174.700 -0.087 0.000 1.041 98 T CA -1.110 60.930 62.100 -0.101 0.000 1.007 98 T CB 0.660 69.507 68.868 -0.034 0.000 1.220 98 T HN 0.331 nan 8.240 nan 0.000 0.552 99 M N 1.247 120.814 119.600 -0.055 0.000 2.240 99 M HA 0.255 4.735 4.480 0.000 0.000 0.317 99 M C -2.241 174.040 176.300 -0.032 0.000 1.087 99 M CA -2.152 53.125 55.300 -0.039 0.000 1.176 99 M CB -0.904 31.686 32.600 -0.018 0.000 1.439 99 M HN 0.459 nan 8.290 nan 0.000 0.452 100 P HA 0.033 nan 4.420 nan 0.000 0.261 100 P C 0.734 178.025 177.300 -0.016 0.000 1.173 100 P CA 1.268 64.354 63.100 -0.022 0.000 0.760 100 P CB 0.236 31.925 31.700 -0.018 0.000 0.783 101 G N 3.137 111.928 108.800 -0.015 0.000 2.179 101 G HA2 -0.297 3.663 3.960 0.000 0.000 0.260 101 G HA3 -0.297 3.663 3.960 0.000 0.000 0.260 101 G C 0.960 175.854 174.900 -0.010 0.000 0.977 101 G CA -0.006 45.087 45.100 -0.012 0.000 0.641 101 G HN 0.593 nan 8.290 nan 0.000 0.533 102 N N 0.180 118.873 118.700 -0.012 0.000 2.280 102 N HA 0.271 5.011 4.740 0.000 0.000 0.192 102 N C 2.404 177.910 175.510 -0.007 0.000 1.109 102 N CA 0.769 53.814 53.050 -0.008 0.000 0.855 102 N CB 0.115 38.599 38.487 -0.004 0.000 0.974 102 N HN 0.546 nan 8.380 nan 0.000 0.482 103 A N 1.424 124.237 122.820 -0.011 0.000 1.883 103 A HA -0.173 4.147 4.320 0.000 0.000 0.217 103 A C 2.189 179.769 177.584 -0.008 0.000 1.186 103 A CA 1.191 53.222 52.037 -0.010 0.000 0.624 103 A CB -0.275 18.718 19.000 -0.012 0.000 0.822 103 A HN 0.156 nan 8.150 nan 0.000 0.444 104 Q N -0.617 119.178 119.800 -0.009 0.000 2.084 104 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 104 Q C 2.463 178.456 176.000 -0.011 0.000 0.978 104 Q CA 1.565 57.362 55.803 -0.009 0.000 0.844 104 Q CB -0.710 28.023 28.738 -0.009 0.000 0.898 104 Q HN 0.663 nan 8.270 nan 0.000 0.426 105 A N 1.051 123.865 122.820 -0.010 0.000 1.877 105 A HA -0.161 4.159 4.320 0.000 0.000 0.216 105 A C 2.038 179.614 177.584 -0.014 0.000 1.186 105 A CA 1.220 53.251 52.037 -0.011 0.000 0.620 105 A CB -0.432 18.564 19.000 -0.007 0.000 0.822 105 A HN 0.247 nan 8.150 nan 0.000 0.443 106 I N -0.125 120.440 120.570 -0.009 0.000 2.353 106 I HA -0.131 4.039 4.170 0.000 0.000 0.248 106 I C 2.683 178.785 176.117 -0.024 0.000 1.119 106 I CA 1.343 62.637 61.300 -0.009 0.000 1.417 106 I CB -1.958 36.049 38.000 0.012 0.000 1.078 106 I HN 0.353 nan 8.210 nan 0.000 0.421 107 G N 0.922 109.711 108.800 -0.019 0.000 2.440 107 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 107 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 107 G C 1.874 176.752 174.900 -0.037 0.000 1.154 107 G CA 1.082 46.168 45.100 -0.024 0.000 0.767 107 G HN 0.474 nan 8.290 nan 0.000 0.552 108 A N 0.670 123.470 122.820 -0.033 0.000 1.883 108 A HA 0.029 4.349 4.320 0.000 0.000 0.217 108 A C 2.461 180.010 177.584 -0.057 0.000 1.186 108 A CA 1.473 53.487 52.037 -0.038 0.000 0.624 108 A CB -0.464 18.519 19.000 -0.029 0.000 0.822 108 A HN 0.367 nan 8.150 nan 0.000 0.444 109 L N -1.306 119.879 121.223 -0.063 0.000 2.083 109 L HA -0.202 4.138 4.340 0.000 0.000 0.209 109 L C 2.871 179.653 176.870 -0.147 0.000 1.083 109 L CA 1.488 56.274 54.840 -0.090 0.000 0.752 109 L CB -0.489 41.525 42.059 -0.076 0.000 0.899 109 L HN 0.425 nan 8.230 nan 0.000 0.433 110 M N -0.695 118.819 119.600 -0.143 0.000 2.200 110 M HA -0.164 4.316 4.480 0.000 0.000 0.265 110 M C 1.624 177.803 176.300 -0.201 0.000 1.066 110 M CA 1.349 56.521 55.300 -0.213 0.000 1.127 110 M CB -0.443 32.075 32.600 -0.138 0.000 1.379 110 M HN 0.157 nan 8.290 nan 0.000 0.420 111 D N 0.538 120.868 120.400 -0.116 0.000 2.263 111 D HA -0.111 4.529 4.640 0.000 0.000 0.208 111 D C 1.317 177.558 176.300 -0.098 0.000 0.971 111 D CA 0.974 54.923 54.000 -0.084 0.000 0.867 111 D CB -0.421 40.350 40.800 -0.048 0.000 0.929 111 D HN 0.295 nan 8.370 nan 0.000 0.492 112 N N -0.034 118.593 118.700 -0.122 0.000 2.412 112 N HA -0.012 4.728 4.740 0.000 0.000 0.184 112 N C 0.149 175.564 175.510 -0.158 0.000 1.101 112 N CA -0.032 52.952 53.050 -0.110 0.000 0.881 112 N CB 0.185 38.619 38.487 -0.088 0.000 0.969 112 N HN 0.114 nan 8.380 nan 0.000 0.459 113 L N 1.062 122.114 121.223 -0.285 0.000 2.461 113 L HA 0.041 4.381 4.340 0.000 0.000 0.272 113 L C 0.741 177.476 176.870 -0.226 0.000 1.197 113 L CA 0.242 54.801 54.840 -0.468 0.000 0.836 113 L CB 0.264 41.647 42.059 -1.127 0.000 1.105 113 L HN -0.049 nan 8.230 nan 0.000 0.477 114 D N 2.131 122.515 120.400 -0.027 0.000 2.943 114 D HA 0.100 4.740 4.640 0.000 0.000 0.249 114 D C -1.184 175.356 176.300 0.399 0.000 1.231 114 D CA -0.187 53.902 54.000 0.149 0.000 0.979 114 D CB -0.196 40.682 40.800 0.130 0.000 1.053 114 D HN 0.158 nan 8.370 nan 0.000 0.504 115 W N 1.592 122.896 121.300 0.006 0.000 2.282 115 W HA 0.279 4.939 4.660 -0.000 0.000 0.322 115 W C 0.809 177.333 176.519 0.008 0.000 1.011 115 W CA -1.256 56.093 57.345 0.007 0.000 1.392 115 W CB 0.868 30.333 29.460 0.009 0.000 1.215 115 W HN 0.050 nan 8.180 nan 0.000 0.394 116 D N 1.291 121.805 120.400 0.189 0.000 2.182 116 D HA -0.193 4.448 4.640 0.000 0.000 0.201 116 D C 1.453 177.809 176.300 0.093 0.000 0.986 116 D CA 1.584 55.649 54.000 0.107 0.000 0.847 116 D CB 0.133 40.969 40.800 0.060 0.000 0.942 116 D HN 0.400 nan 8.370 nan 0.000 0.467 117 E N -0.282 119.972 120.200 0.089 0.000 2.338 117 E HA -0.036 4.314 4.350 0.000 0.000 0.197 117 E C 0.890 177.555 176.600 0.108 0.000 1.007 117 E CA 0.105 56.545 56.400 0.068 0.000 0.849 117 E CB -0.120 29.592 29.700 0.020 0.000 0.774 117 E HN 0.284 nan 8.360 nan 0.000 0.506 118 M N 0.918 120.618 119.600 0.167 0.000 2.135 118 M HA 0.165 4.645 4.480 0.000 0.000 0.345 118 M C 0.385 176.750 176.300 0.108 0.000 1.340 118 M CA -0.006 55.392 55.300 0.163 0.000 1.162 118 M CB 0.432 33.162 32.600 0.218 0.000 1.570 118 M HN 0.050 nan 8.290 nan 0.000 0.454 119 M N 2.977 122.631 119.600 0.089 0.000 2.175 119 M HA 0.163 4.643 4.480 0.000 0.000 0.264 119 M C 0.987 177.321 176.300 0.057 0.000 1.063 119 M CA 1.129 56.468 55.300 0.064 0.000 1.119 119 M CB -0.105 32.531 32.600 0.059 0.000 1.377 119 M HN 0.843 nan 8.290 nan 0.000 0.415 120 G N -0.701 108.136 108.800 0.062 0.000 2.328 120 G HA2 0.360 4.320 3.960 0.000 0.000 0.295 120 G HA3 0.360 4.320 3.960 0.000 0.000 0.295 120 G C -1.397 173.529 174.900 0.043 0.000 1.413 120 G CA -0.585 44.541 45.100 0.044 0.000 0.817 120 G HN 0.134 nan 8.290 nan 0.000 0.546 121 T N -2.009 112.561 114.554 0.027 0.000 2.893 121 T HA 0.750 5.100 4.350 0.000 0.000 0.291 121 T C -0.995 173.714 174.700 0.016 0.000 1.028 121 T CA -0.669 61.445 62.100 0.022 0.000 0.995 121 T CB 1.878 70.752 68.868 0.010 0.000 1.051 121 T HN 0.626 nan 8.240 nan 0.000 0.470 122 I N 1.539 122.118 120.570 0.015 0.000 2.466 122 I HA 0.491 4.661 4.170 0.000 0.000 0.289 122 I C -0.433 175.686 176.117 0.004 0.000 1.026 122 I CA -0.449 60.857 61.300 0.009 0.000 1.078 122 I CB 1.745 39.751 38.000 0.011 0.000 1.249 122 I HN 0.824 nan 8.210 nan 0.000 0.429 123 C N 4.400 123.700 119.300 0.001 0.000 2.382 123 C HA 0.833 5.293 4.460 0.000 0.000 0.327 123 C C 1.207 176.194 174.990 -0.005 0.000 1.250 123 C CA -0.424 58.592 59.018 -0.003 0.000 1.707 123 C CB 0.576 28.313 27.740 -0.005 0.000 2.272 123 C HN 1.011 nan 8.230 nan 0.000 0.506 124 G N 1.335 110.131 108.800 -0.007 0.000 3.411 124 G HA2 0.185 4.145 3.960 0.000 0.000 0.186 124 G HA3 0.185 4.145 3.960 0.000 0.000 0.186 124 G C 0.512 175.405 174.900 -0.010 0.000 1.766 124 G CA 0.628 45.723 45.100 -0.009 0.000 0.971 124 G HN 0.671 nan 8.290 nan 0.000 0.590 125 D N -1.139 119.253 120.400 -0.013 0.000 2.369 125 D HA 0.030 4.670 4.640 0.000 0.000 0.231 125 D C 1.142 177.431 176.300 -0.018 0.000 0.967 125 D CA 1.242 55.233 54.000 -0.014 0.000 0.905 125 D CB 0.321 41.112 40.800 -0.014 0.000 1.044 125 D HN 0.293 nan 8.370 nan 0.000 0.487 126 D N -1.403 118.983 120.400 -0.023 0.000 2.556 126 D HA 0.157 4.797 4.640 0.000 0.000 0.237 126 D C -0.652 175.625 176.300 -0.039 0.000 1.296 126 D CA -0.123 53.858 54.000 -0.032 0.000 0.807 126 D CB 0.310 41.087 40.800 -0.038 0.000 1.084 126 D HN -0.083 nan 8.370 nan 0.000 0.510 127 T N 0.550 115.087 114.554 -0.029 0.000 2.916 127 T HA 0.578 4.928 4.350 0.000 0.000 0.298 127 T C -0.454 174.236 174.700 -0.015 0.000 1.031 127 T CA -0.517 61.566 62.100 -0.028 0.000 0.993 127 T CB 1.891 70.742 68.868 -0.029 0.000 1.045 127 T HN 0.016 nan 8.240 nan 0.000 0.454 128 I N 2.861 123.425 120.570 -0.009 0.000 2.433 128 I HA 0.467 4.637 4.170 0.000 0.000 0.292 128 I C -1.036 175.085 176.117 0.007 0.000 1.001 128 I CA -1.064 60.238 61.300 0.002 0.000 1.119 128 I CB 1.904 39.910 38.000 0.011 0.000 1.289 128 I HN 0.321 nan 8.210 nan 0.000 0.438 129 L N 7.990 129.218 121.223 0.008 0.000 2.272 129 L HA 0.575 4.915 4.340 0.000 0.000 0.289 129 L C -0.759 176.126 176.870 0.025 0.000 1.032 129 L CA -0.003 54.843 54.840 0.010 0.000 0.810 129 L CB 0.935 42.996 42.059 0.003 0.000 1.205 129 L HN 0.390 nan 8.230 nan 0.000 0.422 130 I N 6.166 126.758 120.570 0.036 0.000 2.354 130 I HA 0.375 4.545 4.170 0.000 0.000 0.292 130 I C -0.597 175.561 176.117 0.068 0.000 0.989 130 I CA -0.509 60.826 61.300 0.058 0.000 1.188 130 I CB 1.432 39.479 38.000 0.078 0.000 1.342 130 I HN 0.364 nan 8.210 nan 0.000 0.457 131 I N 5.609 126.232 120.570 0.088 0.000 2.354 131 I HA 0.358 4.528 4.170 0.000 0.000 0.292 131 I C 0.006 176.216 176.117 0.154 0.000 0.989 131 I CA -0.357 61.025 61.300 0.138 0.000 1.188 131 I CB 1.177 39.261 38.000 0.141 0.000 1.342 131 I HN 0.593 nan 8.210 nan 0.000 0.457 132 C N 5.005 124.426 119.300 0.202 0.000 2.668 132 C HA 0.446 4.906 4.460 0.000 0.000 0.355 132 C C 2.071 177.135 174.990 0.123 0.000 1.277 132 C CA -0.685 58.420 59.018 0.146 0.000 1.787 132 C CB 2.271 30.083 27.740 0.121 0.000 2.233 132 C HN 0.872 nan 8.230 nan 0.000 0.495 133 R N 0.211 120.725 120.500 0.025 0.000 2.119 133 R HA 0.017 4.357 4.340 0.000 0.000 0.222 133 R C 0.557 176.796 176.300 -0.101 0.000 1.088 133 R CA 1.568 57.617 56.100 -0.084 0.000 0.984 133 R CB 0.068 30.337 30.300 -0.052 0.000 0.884 133 R HN 0.945 nan 8.270 nan 0.000 0.447 134 T N -4.693 109.873 114.554 0.020 0.000 2.883 134 T HA 0.363 4.713 4.350 0.000 0.000 0.301 134 T C -2.469 172.286 174.700 0.092 0.000 1.158 134 T CA -1.992 60.134 62.100 0.042 0.000 1.007 134 T CB 2.271 71.146 68.868 0.012 0.000 1.186 134 T HN -0.262 nan 8.240 nan 0.000 0.499 135 P HA -0.140 nan 4.420 nan 0.000 0.216 135 P C 1.554 178.879 177.300 0.041 0.000 1.150 135 P CA 1.172 64.313 63.100 0.068 0.000 0.837 135 P CB 0.128 31.859 31.700 0.052 0.000 0.786 136 E N -0.152 120.064 120.200 0.027 0.000 2.051 136 E HA -0.201 4.149 4.350 0.000 0.000 0.192 136 E C 1.483 178.086 176.600 0.005 0.000 0.991 136 E CA 1.327 57.733 56.400 0.010 0.000 0.799 136 E CB -1.453 28.248 29.700 0.002 0.000 0.748 136 E HN 0.266 nan 8.360 nan 0.000 0.449 137 D N 0.926 121.334 120.400 0.013 0.000 2.144 137 D HA -0.087 4.553 4.640 0.000 0.000 0.199 137 D C 1.943 178.258 176.300 0.024 0.000 0.984 137 D CA 1.832 55.837 54.000 0.009 0.000 0.834 137 D CB -0.463 40.350 40.800 0.021 0.000 0.955 137 D HN 0.192 nan 8.370 nan 0.000 0.465 138 T N 0.976 115.559 114.554 0.048 0.000 2.708 138 T HA -0.130 4.220 4.350 0.000 0.000 0.266 138 T C 1.713 176.436 174.700 0.038 0.000 1.037 138 T CA 0.944 63.079 62.100 0.059 0.000 1.146 138 T CB -0.058 68.852 68.868 0.070 0.000 0.865 138 T HN 0.094 nan 8.240 nan 0.000 0.435 139 E N 0.739 120.952 120.200 0.023 0.000 2.058 139 E HA -0.082 4.268 4.350 0.000 0.000 0.194 139 E C 2.550 179.145 176.600 -0.009 0.000 0.997 139 E CA 1.287 57.694 56.400 0.010 0.000 0.801 139 E CB -0.829 28.873 29.700 0.004 0.000 0.746 139 E HN 0.550 nan 8.360 nan 0.000 0.450 140 G N 0.955 109.738 108.800 -0.028 0.000 2.491 140 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 140 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 140 G C 1.863 176.702 174.900 -0.102 0.000 1.180 140 G CA 1.321 46.377 45.100 -0.075 0.000 0.774 140 G HN 0.217 nan 8.290 nan 0.000 0.562 141 V N 0.956 120.836 119.914 -0.056 0.000 2.295 141 V HA -0.186 3.934 4.120 0.000 0.000 0.246 141 V C 2.681 178.827 176.094 0.087 0.000 1.049 141 V CA 2.403 64.706 62.300 0.005 0.000 1.024 141 V CB -0.509 31.393 31.823 0.131 0.000 0.648 141 V HN 0.466 nan 8.190 nan 0.000 0.447 142 K N 0.246 120.689 120.400 0.073 0.000 2.032 142 K HA -0.244 4.076 4.320 0.000 0.000 0.209 142 K C 2.045 178.677 176.600 0.052 0.000 1.048 142 K CA 2.012 58.346 56.287 0.079 0.000 0.927 142 K CB -0.230 32.307 32.500 0.061 0.000 0.712 142 K HN 0.429 nan 8.250 nan 0.000 0.441 143 N N 0.784 119.491 118.700 0.012 0.000 2.149 143 N HA -0.152 4.588 4.740 0.000 0.000 0.188 143 N C 1.697 177.199 175.510 -0.012 0.000 1.019 143 N CA 1.158 54.203 53.050 -0.008 0.000 0.857 143 N CB -0.169 38.300 38.487 -0.029 0.000 0.997 143 N HN 0.267 nan 8.380 nan 0.000 0.426 144 R N 0.311 120.790 120.500 -0.035 0.000 2.090 144 R HA 0.074 4.414 4.340 0.000 0.000 0.228 144 R C 2.197 178.600 176.300 0.172 0.000 1.110 144 R CA 0.565 56.653 56.100 -0.020 0.000 0.973 144 R CB -0.287 29.808 30.300 -0.342 0.000 0.869 144 R HN 0.241 nan 8.270 nan 0.000 0.440 145 L N 0.583 121.935 121.223 0.215 0.000 2.056 145 L HA -0.155 4.185 4.340 0.000 0.000 0.207 145 L C 2.378 179.268 176.870 0.032 0.000 1.078 145 L CA 1.064 56.007 54.840 0.173 0.000 0.749 145 L CB -0.445 41.720 42.059 0.177 0.000 0.901 145 L HN 0.170 nan 8.230 nan 0.000 0.433 146 L N -0.262 120.967 121.223 0.010 0.000 2.127 146 L HA -0.238 4.102 4.340 0.000 0.000 0.211 146 L C 2.490 179.326 176.870 -0.057 0.000 1.089 146 L CA 1.305 56.115 54.840 -0.049 0.000 0.757 146 L CB -0.519 41.528 42.059 -0.018 0.000 0.899 146 L HN 0.340 nan 8.230 nan 0.000 0.434 147 E N 0.035 120.225 120.200 -0.017 0.000 2.204 147 E HA -0.179 4.171 4.350 0.000 0.000 0.195 147 E C 2.055 178.643 176.600 -0.020 0.000 0.990 147 E CA 0.880 57.272 56.400 -0.013 0.000 0.821 147 E CB -0.048 29.656 29.700 0.005 0.000 0.750 147 E HN 0.559 nan 8.360 nan 0.000 0.477 148 L N 0.204 121.414 121.223 -0.022 0.000 2.558 148 L HA 0.102 4.442 4.340 0.000 0.000 0.225 148 L C 0.108 176.907 176.870 -0.119 0.000 1.128 148 L CA -0.137 54.677 54.840 -0.043 0.000 0.868 148 L CB -0.233 41.816 42.059 -0.017 0.000 1.006 148 L HN 0.044 nan 8.230 nan 0.000 0.454 149 L N 0.000 121.116 121.223 -0.179 0.000 2.949 149 L HA 0.000 4.340 4.340 0.000 0.000 0.249 149 L CA 0.000 54.636 54.840 -0.340 0.000 0.813 149 L CB 0.000 41.904 42.059 -0.259 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502