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 3p6y_1_D DATA FIRST_RESID 81 DATA SEQUENCE IALYIGNLTW WTTDEDLTEA VHSLGVNDIL EIKFFENRAN GQSKGFALVG DATA SEQUENCE VXSEASSKKL MDLLPKRELH GQNPVVTPS 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 81 I HA 0.000 nan 4.170 nan 0.000 0.288 81 I C 0.000 176.136 176.117 0.032 0.000 1.063 81 I CA 0.000 61.314 61.300 0.023 0.000 1.566 81 I CB 0.000 38.010 38.000 0.016 0.000 1.214 82 A N 4.027 126.877 122.820 0.050 0.000 2.337 82 A HA 1.050 5.368 4.320 -0.003 0.000 0.329 82 A C -1.102 176.550 177.584 0.113 0.000 1.146 82 A CA -0.682 51.406 52.037 0.084 0.000 0.800 82 A CB 1.513 20.586 19.000 0.121 0.000 1.220 82 A HN 2.128 nan 8.150 nan 0.000 0.472 83 L N 1.640 122.943 121.223 0.135 0.000 2.470 83 L HA 0.430 4.769 4.340 -0.003 0.000 0.268 83 L C -1.470 175.520 176.870 0.199 0.000 0.964 83 L CA -0.045 54.880 54.840 0.142 0.000 0.839 83 L CB 1.545 43.639 42.059 0.057 0.000 1.276 83 L HN 0.713 nan 8.230 nan 0.000 0.403 84 Y N 5.068 125.363 120.300 -0.008 0.000 2.327 84 Y HA 0.551 5.099 4.550 -0.002 0.000 0.336 84 Y C 0.001 175.890 175.900 -0.019 0.000 1.035 84 Y CA -0.444 57.652 58.100 -0.007 0.000 1.165 84 Y CB 1.144 39.568 38.460 -0.060 0.000 1.181 84 Y HN 0.369 nan 8.280 nan 0.000 0.494 85 I N 4.034 124.634 120.570 0.051 0.000 2.382 85 I HA 0.456 4.624 4.170 -0.003 0.000 0.286 85 I C 0.435 176.596 176.117 0.074 0.000 1.002 85 I CA -0.263 61.057 61.300 0.033 0.000 1.135 85 I CB 1.330 39.318 38.000 -0.019 0.000 1.288 85 I HN 0.682 nan 8.210 nan 0.000 0.448 86 G N 2.846 111.689 108.800 0.072 0.000 2.938 86 G HA2 0.280 4.238 3.960 -0.003 0.000 0.258 86 G HA3 0.280 4.238 3.960 -0.003 0.000 0.258 86 G C 0.178 175.129 174.900 0.084 0.000 1.356 86 G CA -0.594 44.574 45.100 0.114 0.000 1.052 86 G HN 0.668 nan 8.290 nan 0.000 0.550 87 N N -2.022 116.734 118.700 0.094 0.000 2.714 87 N HA -0.158 4.580 4.740 -0.003 0.000 0.250 87 N C -0.082 175.439 175.510 0.018 0.000 1.117 87 N CA 0.561 53.642 53.050 0.052 0.000 0.719 87 N CB -1.434 37.066 38.487 0.022 0.000 1.081 87 N HN 0.446 nan 8.380 nan 0.000 0.557 88 L N 0.002 121.247 121.223 0.038 0.000 2.399 88 L HA 0.385 4.723 4.340 -0.003 0.000 0.266 88 L C 1.442 178.226 176.870 -0.143 0.000 1.114 88 L CA -0.426 54.394 54.840 -0.034 0.000 0.804 88 L CB 0.988 43.080 42.059 0.055 0.000 1.146 88 L HN 0.242 nan 8.230 nan 0.000 0.451 89 T N -2.603 111.700 114.554 -0.417 0.000 2.868 89 T HA 0.066 4.415 4.350 -0.003 0.000 0.292 89 T C 1.151 175.510 174.700 -0.568 0.000 1.028 89 T CA -0.676 60.946 62.100 -0.796 0.000 1.059 89 T CB 0.801 68.486 68.868 -1.973 0.000 0.991 89 T HN 0.767 nan 8.240 nan 0.000 0.531 90 W N 0.568 121.695 121.300 -0.288 0.000 2.611 90 W HA 0.072 4.730 4.660 -0.003 0.000 0.251 90 W C 0.694 177.200 176.519 -0.022 0.000 1.265 90 W CA -0.173 57.130 57.345 -0.070 0.000 1.295 90 W CB -1.038 28.459 29.460 0.062 0.000 1.129 90 W HN 0.916 nan 8.180 nan 0.000 0.630 91 W N 1.965 123.001 121.300 -0.440 0.000 3.102 91 W HA 0.481 5.140 4.660 -0.001 0.000 0.401 91 W C -0.538 175.714 176.519 -0.444 0.000 1.070 91 W CA -0.896 56.192 57.345 -0.429 0.000 1.921 91 W CB -0.901 28.160 29.460 -0.665 0.000 1.118 91 W HN -0.418 nan 8.180 nan 0.000 0.647 92 T N 2.611 116.831 114.554 -0.557 0.000 2.727 92 T HA 0.244 4.593 4.350 -0.003 0.000 0.295 92 T C 0.799 175.435 174.700 -0.108 0.000 0.915 92 T CA 0.146 62.065 62.100 -0.302 0.000 1.066 92 T CB 0.704 69.466 68.868 -0.177 0.000 0.891 92 T HN 0.217 nan 8.240 nan 0.000 0.516 93 T N -0.043 114.504 114.554 -0.011 0.000 2.824 93 T HA 0.233 4.581 4.350 -0.003 0.000 0.277 93 T C 1.161 175.956 174.700 0.158 0.000 0.975 93 T CA -0.784 61.298 62.100 -0.030 0.000 0.966 93 T CB 0.785 69.663 68.868 0.017 0.000 1.054 93 T HN 0.465 nan 8.240 nan 0.000 0.533 94 D N -0.006 120.500 120.400 0.176 0.000 2.144 94 D HA -0.152 4.486 4.640 -0.003 0.000 0.199 94 D C 1.654 178.058 176.300 0.174 0.000 0.984 94 D CA 1.306 55.497 54.000 0.318 0.000 0.834 94 D CB -0.480 40.481 40.800 0.269 0.000 0.955 94 D HN 0.799 nan 8.370 nan 0.000 0.465 95 E N 0.314 120.587 120.200 0.123 0.000 2.038 95 E HA -0.177 4.172 4.350 -0.003 0.000 0.195 95 E C 1.634 178.296 176.600 0.104 0.000 1.000 95 E CA 1.324 57.785 56.400 0.102 0.000 0.803 95 E CB -0.079 29.671 29.700 0.083 0.000 0.750 95 E HN 0.278 nan 8.360 nan 0.000 0.448 96 D N 0.535 121.006 120.400 0.118 0.000 2.158 96 D HA -0.166 4.473 4.640 -0.003 0.000 0.197 96 D C 1.925 178.277 176.300 0.088 0.000 0.995 96 D CA 0.784 54.853 54.000 0.115 0.000 0.846 96 D CB -0.123 40.790 40.800 0.187 0.000 0.941 96 D HN 0.073 nan 8.370 nan 0.000 0.456 97 L N 0.418 121.703 121.223 0.104 0.000 2.131 97 L HA -0.042 4.297 4.340 -0.003 0.000 0.206 97 L C 2.234 179.102 176.870 -0.002 0.000 1.087 97 L CA 1.362 56.234 54.840 0.053 0.000 0.767 97 L CB -0.615 41.482 42.059 0.063 0.000 0.917 97 L HN -0.078 nan 8.230 nan 0.000 0.441 98 T N -0.550 114.013 114.554 0.016 0.000 2.684 98 T HA -0.201 4.147 4.350 -0.003 0.000 0.267 98 T C 1.662 176.340 174.700 -0.036 0.000 1.036 98 T CA 1.851 63.926 62.100 -0.041 0.000 1.148 98 T CB -0.221 68.684 68.868 0.061 0.000 0.863 98 T HN 0.427 nan 8.240 nan 0.000 0.436 99 E N 1.158 121.407 120.200 0.081 0.000 2.077 99 E HA -0.034 4.314 4.350 -0.003 0.000 0.193 99 E C 2.582 179.217 176.600 0.058 0.000 0.989 99 E CA 0.923 57.396 56.400 0.121 0.000 0.800 99 E CB -0.264 29.489 29.700 0.089 0.000 0.746 99 E HN 0.477 nan 8.360 nan 0.000 0.452 100 A N 0.945 123.773 122.820 0.013 0.000 1.940 100 A HA -0.167 4.151 4.320 -0.003 0.000 0.219 100 A C 2.474 180.044 177.584 -0.024 0.000 1.176 100 A CA 1.327 53.361 52.037 -0.004 0.000 0.631 100 A CB -0.575 18.420 19.000 -0.009 0.000 0.814 100 A HN 0.129 nan 8.150 nan 0.000 0.446 101 V N -0.841 119.026 119.914 -0.079 0.000 2.379 101 V HA -0.222 3.897 4.120 -0.003 0.000 0.245 101 V C 2.133 178.176 176.094 -0.085 0.000 1.044 101 V CA 2.061 64.290 62.300 -0.119 0.000 1.036 101 V CB -1.178 30.520 31.823 -0.209 0.000 0.664 101 V HN 0.742 nan 8.190 nan 0.000 0.453 102 H N 0.082 119.155 119.070 0.005 0.000 2.545 102 H HA -0.016 4.538 4.556 -0.003 0.000 0.282 102 H C 2.368 177.697 175.328 0.003 0.000 1.020 102 H CA 0.986 57.037 56.048 0.005 0.000 1.243 102 H CB 0.068 29.834 29.762 0.007 0.000 1.377 102 H HN 0.581 nan 8.280 nan 0.000 0.581 103 S N 0.477 116.237 115.700 0.099 0.000 2.458 103 S HA 0.043 4.511 4.470 -0.003 0.000 0.223 103 S C 1.908 176.529 174.600 0.035 0.000 1.019 103 S CA 0.180 58.414 58.200 0.056 0.000 0.937 103 S CB -0.047 63.174 63.200 0.035 0.000 0.788 103 S HN 0.216 nan 8.310 nan 0.000 0.511 104 L N 0.284 121.521 121.223 0.024 0.000 2.291 104 L HA 0.156 4.494 4.340 -0.003 0.000 0.214 104 L C 1.453 178.335 176.870 0.020 0.000 1.120 104 L CA 0.637 55.485 54.840 0.013 0.000 0.799 104 L CB -0.307 41.751 42.059 -0.001 0.000 0.925 104 L HN 0.555 nan 8.230 nan 0.000 0.446 105 G N 0.132 108.954 108.800 0.038 0.000 2.526 105 G HA2 -0.081 3.877 3.960 -0.003 0.000 0.225 105 G HA3 -0.081 3.877 3.960 -0.003 0.000 0.225 105 G C -0.384 174.540 174.900 0.041 0.000 1.120 105 G CA -0.110 45.015 45.100 0.043 0.000 0.904 105 G HN 0.340 nan 8.290 nan 0.000 0.498 106 V N -1.760 118.186 119.914 0.052 0.000 2.439 106 V HA 0.811 4.930 4.120 -0.003 0.000 0.277 106 V C 0.308 176.454 176.094 0.087 0.000 1.008 106 V CA 0.478 62.801 62.300 0.038 0.000 0.846 106 V CB 0.922 32.741 31.823 -0.007 0.000 1.031 106 V HN 1.295 nan 8.190 nan 0.000 0.441 107 N N 3.161 121.935 118.700 0.123 0.000 2.451 107 N HA 0.409 5.147 4.740 -0.003 0.000 0.264 107 N C 0.151 175.729 175.510 0.113 0.000 1.167 107 N CA 0.331 53.493 53.050 0.187 0.000 0.898 107 N CB 0.353 38.916 38.487 0.126 0.000 1.176 107 N HN 0.894 nan 8.380 nan 0.000 0.507 108 D N -1.492 118.949 120.400 0.069 0.000 2.952 108 D HA 0.257 4.895 4.640 -0.003 0.000 0.373 108 D C -0.049 176.264 176.300 0.021 0.000 1.360 108 D CA -0.309 53.716 54.000 0.042 0.000 0.788 108 D CB -0.729 40.088 40.800 0.028 0.000 1.192 108 D HN 0.361 nan 8.370 nan 0.000 0.462 109 I N -0.005 120.575 120.570 0.016 0.000 2.474 109 I HA 0.647 4.815 4.170 -0.003 0.000 0.287 109 I C 1.798 177.918 176.117 0.004 0.000 1.048 109 I CA -0.274 61.018 61.300 -0.014 0.000 1.383 109 I CB 0.461 38.424 38.000 -0.061 0.000 1.412 109 I HN 0.283 nan 8.210 nan 0.000 0.531 110 L N 3.456 124.676 121.223 -0.004 0.000 2.117 110 L HA 0.800 5.139 4.340 -0.003 0.000 0.200 110 L C 1.214 178.082 176.870 -0.004 0.000 1.110 110 L CA 1.724 56.564 54.840 0.001 0.000 0.774 110 L CB -1.299 40.760 42.059 -0.000 0.000 0.934 110 L HN 1.749 nan 8.230 nan 0.000 0.456 111 E N -0.823 119.366 120.200 -0.017 0.000 2.352 111 E HA 0.690 5.038 4.350 -0.003 0.000 0.280 111 E C -1.367 175.201 176.600 -0.054 0.000 0.930 111 E CA -0.381 56.004 56.400 -0.025 0.000 0.765 111 E CB 1.151 30.838 29.700 -0.022 0.000 1.219 111 E HN 0.639 nan 8.360 nan 0.000 0.434 112 I N 1.830 122.363 120.570 -0.061 0.000 2.339 112 I HA 0.448 4.616 4.170 -0.003 0.000 0.290 112 I C 0.085 176.121 176.117 -0.135 0.000 0.994 112 I CA -0.795 60.427 61.300 -0.131 0.000 1.191 112 I CB 1.835 39.752 38.000 -0.139 0.000 1.343 112 I HN 0.413 nan 8.210 nan 0.000 0.458 113 K N 7.031 127.301 120.400 -0.216 0.000 2.425 113 K HA 0.459 4.777 4.320 -0.003 0.000 0.259 113 K C -1.234 175.177 176.600 -0.315 0.000 0.978 113 K CA -0.563 55.594 56.287 -0.217 0.000 0.883 113 K CB 1.011 33.361 32.500 -0.250 0.000 1.110 113 K HN 0.293 nan 8.250 nan 0.000 0.436 114 F N 3.101 122.943 119.950 -0.180 0.000 2.389 114 F HA 0.277 4.804 4.527 -0.002 0.000 0.337 114 F C 0.239 175.872 175.800 -0.280 0.000 1.112 114 F CA -0.090 57.826 58.000 -0.139 0.000 1.192 114 F CB 0.572 39.521 39.000 -0.086 0.000 1.185 114 F HN 0.378 nan 8.300 nan 0.000 0.552 115 F N 2.431 122.346 119.950 -0.058 0.000 2.391 115 F HA 0.295 4.820 4.527 -0.003 0.000 0.359 115 F C 0.195 175.882 175.800 -0.189 0.000 1.122 115 F CA -0.503 57.383 58.000 -0.189 0.000 1.120 115 F CB 0.529 39.264 39.000 -0.442 0.000 1.142 115 F HN 0.396 nan 8.300 nan 0.000 0.483 116 E N 1.864 122.070 120.200 0.011 0.000 2.288 116 E HA 0.268 4.616 4.350 -0.003 0.000 0.268 116 E C -1.209 175.387 176.600 -0.007 0.000 0.885 116 E CA -1.261 55.132 56.400 -0.013 0.000 0.767 116 E CB 1.833 31.519 29.700 -0.024 0.000 1.220 116 E HN 0.306 nan 8.360 nan 0.000 0.427 117 N N 0.636 119.325 118.700 -0.019 0.000 2.468 117 N HA -0.015 4.723 4.740 -0.003 0.000 0.265 117 N C 0.916 176.416 175.510 -0.017 0.000 1.199 117 N CA 0.738 53.780 53.050 -0.014 0.000 0.928 117 N CB 1.129 39.598 38.487 -0.031 0.000 1.059 117 N HN 0.692 nan 8.380 nan 0.000 0.467 118 R N 3.625 124.121 120.500 -0.007 0.000 2.115 118 R HA 0.047 4.386 4.340 -0.003 0.000 0.226 118 R C 2.183 178.473 176.300 -0.016 0.000 1.100 118 R CA 1.642 57.736 56.100 -0.010 0.000 0.980 118 R CB -1.383 28.917 30.300 -0.000 0.000 0.875 118 R HN 0.764 nan 8.270 nan 0.000 0.445 119 A N 2.180 124.989 122.820 -0.018 0.000 1.877 119 A HA -0.185 4.133 4.320 -0.003 0.000 0.216 119 A C 1.897 179.462 177.584 -0.032 0.000 1.186 119 A CA 1.878 53.902 52.037 -0.022 0.000 0.620 119 A CB -0.219 18.768 19.000 -0.022 0.000 0.822 119 A HN 0.739 nan 8.150 nan 0.000 0.443 120 N N -3.546 115.128 118.700 -0.043 0.000 2.257 120 N HA 0.295 5.034 4.740 -0.003 0.000 0.200 120 N C 0.953 176.428 175.510 -0.058 0.000 1.163 120 N CA 1.278 54.295 53.050 -0.055 0.000 0.891 120 N CB 0.129 38.571 38.487 -0.076 0.000 1.067 120 N HN 0.904 nan 8.380 nan 0.000 0.497 121 G N -0.068 108.701 108.800 -0.052 0.000 2.175 121 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.244 121 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.244 121 G C -0.340 174.526 174.900 -0.057 0.000 0.982 121 G CA 0.186 45.257 45.100 -0.049 0.000 0.641 121 G HN 0.649 nan 8.290 nan 0.000 0.527 122 Q N 1.096 120.852 119.800 -0.074 0.000 2.332 122 Q HA 0.496 4.835 4.340 -0.003 0.000 0.263 122 Q C 0.694 176.670 176.000 -0.040 0.000 0.979 122 Q CA 0.353 56.107 55.803 -0.081 0.000 0.885 122 Q CB 0.644 29.281 28.738 -0.168 0.000 1.218 122 Q HN 0.361 nan 8.270 nan 0.000 0.405 123 S N 2.809 118.513 115.700 0.007 0.000 2.549 123 S HA 0.033 4.501 4.470 -0.003 0.000 0.286 123 S C 0.730 175.343 174.600 0.022 0.000 1.314 123 S CA 0.032 58.242 58.200 0.016 0.000 1.062 123 S CB 0.582 63.796 63.200 0.023 0.000 0.865 123 S HN 0.714 nan 8.310 nan 0.000 0.498 124 K N 3.074 123.427 120.400 -0.077 0.000 2.296 124 K HA 0.127 4.446 4.320 -0.003 0.000 0.200 124 K C 1.324 177.881 176.600 -0.072 0.000 1.048 124 K CA 0.713 56.920 56.287 -0.133 0.000 0.966 124 K CB -0.020 32.284 32.500 -0.326 0.000 0.754 124 K HN 0.942 nan 8.250 nan 0.000 0.466 125 G N 0.690 109.447 108.800 -0.072 0.000 2.198 125 G HA2 -0.129 3.830 3.960 -0.003 0.000 0.156 125 G HA3 -0.129 3.830 3.960 -0.003 0.000 0.156 125 G C -0.236 174.794 174.900 0.217 0.000 1.012 125 G CA -0.270 44.893 45.100 0.104 0.000 0.692 125 G HN 0.245 nan 8.290 nan 0.000 0.492 126 F N -1.196 118.829 119.950 0.126 0.000 2.668 126 F HA 0.934 5.459 4.527 -0.002 0.000 0.309 126 F C -0.216 175.645 175.800 0.102 0.000 1.117 126 F CA -1.313 56.716 58.000 0.048 0.000 0.951 126 F CB 1.029 39.995 39.000 -0.056 0.000 1.323 126 F HN 0.782 nan 8.300 nan 0.000 0.451 127 A N 1.388 124.287 122.820 0.132 0.000 2.569 127 A HA 0.857 5.175 4.320 -0.003 0.000 0.290 127 A C -2.396 175.122 177.584 -0.110 0.000 1.136 127 A CA -0.879 51.115 52.037 -0.072 0.000 0.710 127 A CB 1.924 20.477 19.000 -0.746 0.000 1.303 127 A HN 1.322 nan 8.150 nan 0.000 0.413 128 L N 0.762 121.890 121.223 -0.158 0.000 2.356 128 L HA 0.763 5.102 4.340 -0.003 0.000 0.277 128 L C -1.373 175.403 176.870 -0.157 0.000 0.996 128 L CA -0.391 54.324 54.840 -0.209 0.000 0.822 128 L CB 1.707 43.646 42.059 -0.200 0.000 1.256 128 L HN 0.439 nan 8.230 nan 0.000 0.413 129 V N 4.313 124.167 119.914 -0.100 0.000 2.459 129 V HA 0.709 4.828 4.120 -0.003 0.000 0.295 129 V C 0.697 176.772 176.094 -0.032 0.000 1.029 129 V CA -0.359 61.891 62.300 -0.083 0.000 0.874 129 V CB 1.525 33.294 31.823 -0.090 0.000 0.985 129 V HN 0.942 nan 8.190 nan 0.000 0.438 130 G N 3.692 112.474 108.800 -0.030 0.000 2.339 130 G HA2 0.523 4.481 3.960 -0.003 0.000 0.287 130 G HA3 0.523 4.481 3.960 -0.003 0.000 0.287 130 G C -0.350 174.543 174.900 -0.011 0.000 1.163 130 G CA -0.179 44.916 45.100 -0.009 0.000 0.872 130 G HN 0.547 nan 8.290 nan 0.000 0.464 134 E N 0.392 120.595 120.200 0.005 0.000 2.158 134 E HA 0.389 4.738 4.350 -0.003 0.000 0.191 134 E C 2.136 178.738 176.600 0.003 0.000 0.982 134 E CA 2.227 58.629 56.400 0.004 0.000 0.823 134 E CB -0.801 28.901 29.700 0.003 0.000 0.766 134 E HN 1.835 nan 8.360 nan 0.000 0.468 135 A N 0.794 123.616 122.820 0.004 0.000 1.930 135 A HA 0.164 4.483 4.320 -0.003 0.000 0.217 135 A C 2.870 180.456 177.584 0.004 0.000 1.175 135 A CA 2.490 54.529 52.037 0.004 0.000 0.627 135 A CB -0.800 18.203 19.000 0.005 0.000 0.815 135 A HN 0.826 nan 8.150 nan 0.000 0.443 136 S N -0.570 115.132 115.700 0.004 0.000 2.453 136 S HA 0.203 4.671 4.470 -0.003 0.000 0.231 136 S C 2.155 176.754 174.600 -0.002 0.000 1.005 136 S CA 1.796 59.998 58.200 0.002 0.000 0.949 136 S CB -0.604 62.599 63.200 0.004 0.000 0.774 136 S HN 0.818 nan 8.310 nan 0.000 0.510 137 S N 1.181 116.882 115.700 0.000 0.000 2.356 137 S HA 0.222 4.691 4.470 -0.003 0.000 0.219 137 S C 2.276 176.875 174.600 -0.000 0.000 1.036 137 S CA 1.900 60.101 58.200 0.001 0.000 0.965 137 S CB -0.792 62.411 63.200 0.004 0.000 0.864 137 S HN 0.722 nan 8.310 nan 0.000 0.471 138 K N 1.444 121.844 120.400 -0.000 0.000 2.097 138 K HA -0.028 4.290 4.320 -0.003 0.000 0.206 138 K C 2.039 178.638 176.600 -0.002 0.000 1.049 138 K CA 1.920 58.206 56.287 -0.002 0.000 0.933 138 K CB -0.847 31.652 32.500 -0.001 0.000 0.717 138 K HN 0.630 nan 8.250 nan 0.000 0.442 139 K N -0.176 120.223 120.400 -0.002 0.000 1.991 139 K HA -0.100 4.219 4.320 -0.003 0.000 0.212 139 K C 2.507 179.104 176.600 -0.004 0.000 1.049 139 K CA 1.926 58.211 56.287 -0.002 0.000 0.932 139 K CB -0.752 31.748 32.500 -0.000 0.000 0.717 139 K HN 0.284 nan 8.250 nan 0.000 0.441 140 L N 0.593 121.812 121.223 -0.007 0.000 2.131 140 L HA -0.022 4.316 4.340 -0.003 0.000 0.210 140 L C 2.446 179.311 176.870 -0.007 0.000 1.092 140 L CA 2.191 57.025 54.840 -0.010 0.000 0.759 140 L CB -1.076 40.973 42.059 -0.016 0.000 0.903 140 L HN 0.467 nan 8.230 nan 0.000 0.435 141 M N -1.368 118.229 119.600 -0.004 0.000 2.492 141 M HA -0.079 4.400 4.480 -0.003 0.000 0.262 141 M C 1.819 178.116 176.300 -0.005 0.000 1.090 141 M CA 1.640 56.938 55.300 -0.004 0.000 1.110 141 M CB 0.032 32.630 32.600 -0.003 0.000 1.407 141 M HN 0.628 nan 8.290 nan 0.000 0.470 142 D N -0.289 120.108 120.400 -0.005 0.000 2.259 142 D HA -0.032 4.606 4.640 -0.003 0.000 0.216 142 D C 1.516 177.813 176.300 -0.005 0.000 0.961 142 D CA 0.965 54.962 54.000 -0.005 0.000 0.878 142 D CB 0.377 41.174 40.800 -0.004 0.000 1.009 142 D HN 0.330 nan 8.370 nan 0.000 0.490 143 L N 0.113 121.333 121.223 -0.005 0.000 2.642 143 L HA 0.253 4.592 4.340 -0.003 0.000 0.233 143 L C 1.848 178.715 176.870 -0.006 0.000 1.077 143 L CA 0.242 55.079 54.840 -0.005 0.000 0.879 143 L CB 0.001 42.058 42.059 -0.003 0.000 1.151 143 L HN 0.020 nan 8.230 nan 0.000 0.495 144 L N 0.891 122.109 121.223 -0.008 0.000 2.027 144 L HA 0.001 4.340 4.340 -0.003 0.000 0.206 144 L C -0.732 176.133 176.870 -0.008 0.000 1.074 144 L CA 1.958 56.792 54.840 -0.010 0.000 0.745 144 L CB -1.421 40.631 42.059 -0.013 0.000 0.898 144 L HN 0.106 nan 8.230 nan 0.000 0.433 145 P HA -0.152 nan 4.420 nan 0.000 0.226 145 P C 0.656 177.953 177.300 -0.006 0.000 1.146 145 P CA 1.381 64.478 63.100 -0.006 0.000 0.773 145 P CB -0.114 31.583 31.700 -0.005 0.000 0.772 146 K N -1.059 119.338 120.400 -0.006 0.000 2.437 146 K HA 0.189 4.507 4.320 -0.003 0.000 0.198 146 K C 0.886 177.483 176.600 -0.006 0.000 1.024 146 K CA 0.033 56.317 56.287 -0.005 0.000 1.148 146 K CB 0.235 32.732 32.500 -0.004 0.000 0.860 146 K HN -0.014 nan 8.250 nan 0.000 0.515 147 R N 2.353 122.848 120.500 -0.008 0.000 2.468 147 R HA 0.141 4.480 4.340 -0.003 0.000 0.302 147 R C -0.623 175.668 176.300 -0.015 0.000 1.041 147 R CA -0.877 55.216 56.100 -0.011 0.000 0.899 147 R CB -0.190 30.104 30.300 -0.011 0.000 1.167 147 R HN 0.413 nan 8.270 nan 0.000 0.483 148 E N 1.846 122.036 120.200 -0.017 0.000 2.366 148 E HA 0.526 4.875 4.350 -0.003 0.000 0.266 148 E C -0.754 175.823 176.600 -0.038 0.000 1.051 148 E CA -0.498 55.890 56.400 -0.020 0.000 0.884 148 E CB 1.144 30.836 29.700 -0.013 0.000 1.006 148 E HN 0.475 nan 8.360 nan 0.000 0.417 149 L N 3.173 124.375 121.223 -0.035 0.000 2.372 149 L HA 0.291 4.629 4.340 -0.003 0.000 0.274 149 L C -0.368 176.495 176.870 -0.011 0.000 0.988 149 L CA -0.995 53.807 54.840 -0.063 0.000 0.833 149 L CB 1.180 43.238 42.059 -0.002 0.000 1.236 149 L HN 0.743 nan 8.230 nan 0.000 0.410 150 H N 2.251 121.300 119.070 -0.035 0.000 2.791 150 H HA -0.191 4.364 4.556 -0.002 0.000 0.302 150 H C 1.221 176.561 175.328 0.019 0.000 1.198 150 H CA 0.855 56.910 56.048 0.011 0.000 1.145 150 H CB -0.947 28.764 29.762 -0.084 0.000 1.385 150 H HN 1.121 nan 8.280 nan 0.000 0.409 151 G N 0.186 109.025 108.800 0.065 0.000 2.143 151 G HA2 -0.296 3.663 3.960 -0.003 0.000 0.248 151 G HA3 -0.296 3.663 3.960 -0.003 0.000 0.248 151 G C -0.034 174.885 174.900 0.031 0.000 0.991 151 G CA 0.650 45.782 45.100 0.054 0.000 0.689 151 G HN 0.580 nan 8.290 nan 0.000 0.522 152 Q N -0.354 119.451 119.800 0.009 0.000 2.331 152 Q HA 0.298 4.637 4.340 -0.003 0.000 0.272 152 Q C -0.619 175.374 176.000 -0.011 0.000 1.062 152 Q CA -0.745 55.053 55.803 -0.008 0.000 0.806 152 Q CB 1.411 30.125 28.738 -0.040 0.000 1.312 152 Q HN 0.360 nan 8.270 nan 0.000 0.431 153 N N 3.083 121.780 118.700 -0.006 0.000 2.444 153 N HA 0.282 5.020 4.740 -0.003 0.000 0.271 153 N C -2.447 173.060 175.510 -0.004 0.000 1.069 153 N CA -1.385 51.662 53.050 -0.005 0.000 0.965 153 N CB 1.053 39.539 38.487 -0.002 0.000 1.092 153 N HN 0.181 nan 8.380 nan 0.000 0.476 154 P HA 0.093 nan 4.420 nan 0.000 0.272 154 P C -0.708 176.593 177.300 0.002 0.000 1.230 154 P CA -0.202 62.899 63.100 0.001 0.000 0.788 154 P CB 0.864 32.563 31.700 -0.001 0.000 0.949 155 V N 2.391 122.309 119.914 0.006 0.000 2.444 155 V HA 0.295 4.414 4.120 -0.003 0.000 0.294 155 V C -0.023 176.075 176.094 0.006 0.000 1.022 155 V CA -0.588 61.713 62.300 0.000 0.000 0.850 155 V CB 1.993 33.812 31.823 -0.007 0.000 0.992 155 V HN 0.212 nan 8.190 nan 0.000 0.426 156 V N 3.706 123.621 119.914 0.003 0.000 2.630 156 V HA 0.803 4.921 4.120 -0.003 0.000 0.305 156 V C 0.095 176.193 176.094 0.007 0.000 1.046 156 V CA -0.263 62.045 62.300 0.013 0.000 0.934 156 V CB 2.077 33.905 31.823 0.007 0.000 1.003 156 V HN 0.952 nan 8.190 nan 0.000 0.451 157 T N 4.478 119.048 114.554 0.027 0.000 2.982 157 T HA 0.442 4.791 4.350 -0.003 0.000 0.321 157 T C -2.953 171.750 174.700 0.004 0.000 1.229 157 T CA -0.825 61.270 62.100 -0.009 0.000 1.044 157 T CB 2.479 71.313 68.868 -0.057 0.000 1.184 157 T HN 0.501 nan 8.240 nan 0.000 0.477 158 P HA 0.354 nan 4.420 nan 0.000 0.272 158 P C 0.190 177.433 177.300 -0.096 0.000 1.240 158 P CA -0.242 62.838 63.100 -0.033 0.000 0.791 158 P CB 0.202 31.876 31.700 -0.044 0.000 0.978 159 S N 0.000 115.675 115.700 -0.041 0.000 2.498 159 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 159 S CA 0.000 58.154 58.200 -0.076 0.000 1.107 159 S CB 0.000 63.233 63.200 0.056 0.000 0.593 159 S HN 0.000 nan 8.310 nan 0.000 0.517