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 2agz_1_D DATA FIRST_RESID 71 DATA SEQUENCE EVNScDYWRH cAVDGFLcSc cGGTTTTcPP GSTPSPISXI GTcHNPHDGK DATA SEQUENCE DYLISYHDcc GKTAcGRcQc NTQTRERPGY EFFLHNDVNW cMANENSTFH DATA SEQUENCE cTTSVLVGL 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 0.000 176.465 176.600 -0.225 0.000 1.382 71 E CA 0.000 56.370 56.400 -0.050 0.000 0.976 71 E CB 0.000 29.659 29.700 -0.069 0.000 0.812 72 V N -1.546 118.080 119.914 -0.480 0.000 3.078 72 V HA -0.059 4.061 4.120 -0.000 0.000 0.265 72 V C 0.578 176.611 176.094 -0.102 0.000 1.122 72 V CA 1.526 63.411 62.300 -0.692 0.000 1.141 72 V CB -0.432 31.021 31.823 -0.617 0.000 0.735 72 V HN 0.509 nan 8.190 nan 0.000 0.498 73 N N 1.127 119.795 118.700 -0.052 0.000 2.383 73 N HA 0.134 4.874 4.740 -0.000 0.000 0.192 73 N C 0.569 176.114 175.510 0.059 0.000 1.141 73 N CA 0.756 53.813 53.050 0.012 0.000 0.851 73 N CB 0.340 38.821 38.487 -0.011 0.000 0.976 73 N HN 0.622 nan 8.380 nan 0.000 0.465 74 S N -0.829 114.943 115.700 0.120 0.000 2.509 74 S HA 0.210 4.680 4.470 -0.000 0.000 0.297 74 S C 1.302 176.044 174.600 0.236 0.000 1.118 74 S CA -0.687 57.600 58.200 0.146 0.000 1.074 74 S CB 0.847 64.132 63.200 0.141 0.000 1.038 74 S HN 0.275 nan 8.310 nan 0.000 0.498 75 c N 2.663 121.357 118.600 0.157 0.000 2.437 75 c HA 0.003 4.573 4.570 -0.000 0.000 0.283 75 c C 1.829 176.030 174.090 0.186 0.000 1.424 75 c CA 0.885 57.308 56.329 0.157 0.000 1.782 75 c CB -1.574 40.981 42.510 0.075 0.000 1.833 75 c HN 0.987 nan 8.230 nan 0.000 0.532 76 D N -1.414 119.091 120.400 0.175 0.000 2.340 76 D HA -0.065 4.575 4.640 -0.000 0.000 0.220 76 D C 0.527 176.942 176.300 0.192 0.000 1.039 76 D CA -0.354 53.740 54.000 0.157 0.000 0.866 76 D CB -0.764 40.109 40.800 0.121 0.000 0.913 76 D HN 0.589 nan 8.370 nan 0.000 0.523 77 Y N 2.059 122.409 120.300 0.084 0.000 2.610 77 Y HA -0.047 4.503 4.550 -0.000 0.000 0.332 77 Y C 1.899 177.748 175.900 -0.084 0.000 1.201 77 Y CA -0.754 57.332 58.100 -0.023 0.000 1.465 77 Y CB 0.581 38.927 38.460 -0.190 0.000 1.283 77 Y HN 0.141 nan 8.280 nan 0.000 0.563 78 W N 6.624 127.507 121.300 -0.694 0.000 2.325 78 W HA -0.254 4.406 4.660 -0.000 0.000 0.299 78 W C 1.091 177.433 176.519 -0.295 0.000 1.215 78 W CA 1.662 58.760 57.345 -0.411 0.000 1.244 78 W CB -0.513 28.703 29.460 -0.406 0.000 1.140 78 W HN 0.694 nan 8.180 nan 0.000 0.523 79 R N -0.111 119.534 120.500 -1.426 0.000 2.310 79 R HA 0.010 4.350 4.340 -0.000 0.000 0.202 79 R C 0.821 176.952 176.300 -0.281 0.000 0.933 79 R CA 0.788 56.199 56.100 -1.148 0.000 1.054 79 R CB -0.965 28.369 30.300 -1.611 0.000 0.985 79 R HN 0.093 nan 8.270 nan 0.000 0.489 80 H N 0.739 119.778 119.070 -0.052 0.000 2.660 80 H HA 0.099 4.655 4.556 -0.000 0.000 0.310 80 H C 1.239 176.604 175.328 0.062 0.000 1.080 80 H CA -0.857 55.254 56.048 0.105 0.000 1.145 80 H CB 0.023 29.843 29.762 0.096 0.000 1.432 80 H HN 0.445 nan 8.280 nan 0.000 0.542 81 c N -1.112 117.605 118.600 0.196 0.000 2.500 81 c HA 0.507 5.077 4.570 -0.000 0.000 0.273 81 c C 1.677 175.779 174.090 0.020 0.000 1.428 81 c CA 0.281 56.682 56.329 0.120 0.000 1.766 81 c CB -0.786 41.816 42.510 0.154 0.000 1.817 81 c HN 0.475 nan 8.230 nan 0.000 0.543 82 A N 0.419 123.153 122.820 -0.143 0.000 2.795 82 A HA 0.611 4.931 4.320 -0.000 0.000 0.282 82 A C -0.237 176.884 177.584 -0.771 0.000 0.964 82 A CA -0.071 51.740 52.037 -0.376 0.000 1.045 82 A CB -0.106 18.762 19.000 -0.220 0.000 1.174 82 A HN 0.314 nan 8.150 nan 0.000 0.493 83 V N 1.273 120.865 119.914 -0.537 0.000 2.432 83 V HA 0.336 4.456 4.120 -0.000 0.000 0.275 83 V C -0.543 175.379 176.094 -0.285 0.000 1.043 83 V CA -0.267 61.767 62.300 -0.443 0.000 0.925 83 V CB 1.459 33.144 31.823 -0.229 0.000 0.985 83 V HN 0.538 nan 8.190 nan 0.000 0.466 84 D N 3.729 123.961 120.400 -0.280 0.000 2.446 84 D HA 0.645 5.285 4.640 -0.000 0.000 0.251 84 D C 0.086 176.197 176.300 -0.315 0.000 1.137 84 D CA 0.598 54.434 54.000 -0.274 0.000 0.890 84 D CB 0.924 41.555 40.800 -0.283 0.000 1.071 84 D HN 0.852 nan 8.370 nan 0.000 0.528 85 G N 1.435 110.042 108.800 -0.322 0.000 2.352 85 G HA2 0.163 4.123 3.960 -0.000 0.000 0.283 85 G HA3 0.163 4.123 3.960 -0.000 0.000 0.283 85 G C -1.431 173.256 174.900 -0.355 0.000 1.308 85 G CA -1.042 43.844 45.100 -0.356 0.000 0.892 85 G HN 0.182 nan 8.290 nan 0.000 0.504 86 F N 0.740 120.784 119.950 0.157 0.000 2.408 86 F HA 0.578 5.105 4.527 -0.000 0.000 0.344 86 F C 1.083 176.839 175.800 -0.074 0.000 1.112 86 F CA -0.817 57.174 58.000 -0.015 0.000 1.096 86 F CB 1.412 40.352 39.000 -0.100 0.000 1.129 86 F HN 0.185 nan 8.300 nan 0.000 0.486 87 L N 3.225 124.473 121.223 0.043 0.000 2.477 87 L HA -0.004 4.336 4.340 -0.000 0.000 0.272 87 L C 0.860 177.701 176.870 -0.048 0.000 1.157 87 L CA -0.414 54.377 54.840 -0.082 0.000 0.889 87 L CB 0.426 42.374 42.059 -0.185 0.000 1.158 87 L HN 0.944 nan 8.230 nan 0.000 0.473 88 c N 0.543 119.119 118.600 -0.040 0.000 2.410 88 c HA -0.158 4.412 4.570 -0.000 0.000 0.281 88 c C 2.797 176.868 174.090 -0.032 0.000 1.318 88 c CA 1.198 57.504 56.329 -0.038 0.000 1.776 88 c CB -0.949 41.561 42.510 0.000 0.000 1.942 88 c HN 1.040 nan 8.230 nan 0.000 0.508 89 S N -1.060 114.623 115.700 -0.028 0.000 2.474 89 S HA -0.130 4.339 4.470 -0.000 0.000 0.235 89 S C 1.245 175.827 174.600 -0.031 0.000 0.997 89 S CA 1.485 59.670 58.200 -0.024 0.000 0.949 89 S CB -0.746 62.444 63.200 -0.016 0.000 0.766 89 S HN 0.709 nan 8.310 nan 0.000 0.517 90 c N 0.323 118.900 118.600 -0.038 0.000 2.791 90 c HA 0.394 4.964 4.570 -0.000 0.000 0.270 90 c C 1.553 175.611 174.090 -0.054 0.000 1.257 90 c CA -0.631 55.675 56.329 -0.039 0.000 1.699 90 c CB -1.593 40.898 42.510 -0.031 0.000 1.904 90 c HN 0.692 nan 8.230 nan 0.000 0.603 91 c N 0.536 119.101 118.600 -0.060 0.000 2.994 91 c HA 0.493 5.063 4.570 -0.000 0.000 0.284 91 c C 1.846 175.932 174.090 -0.008 0.000 1.404 91 c CA 0.402 56.688 56.329 -0.072 0.000 1.775 91 c CB -1.376 41.030 42.510 -0.174 0.000 2.458 91 c HN 0.765 nan 8.230 nan 0.000 0.593 92 G N 0.740 109.534 108.800 -0.010 0.000 2.175 92 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.244 92 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.244 92 G C 0.355 175.258 174.900 0.005 0.000 0.982 92 G CA 0.195 45.296 45.100 0.002 0.000 0.641 92 G HN 0.790 nan 8.290 nan 0.000 0.527 93 G N -1.149 107.654 108.800 0.005 0.000 2.990 93 G HA2 0.934 4.893 3.960 -0.000 0.000 0.208 93 G HA3 0.934 4.893 3.960 -0.000 0.000 0.208 93 G C 0.159 175.056 174.900 -0.005 0.000 1.334 93 G CA 0.895 45.998 45.100 0.005 0.000 1.024 93 G HN 1.449 nan 8.290 nan 0.000 0.574 94 T N -5.185 109.368 114.554 -0.002 0.000 2.716 94 T HA 0.422 4.772 4.350 -0.000 0.000 0.286 94 T C 1.090 175.795 174.700 0.008 0.000 1.052 94 T CA 0.565 62.661 62.100 -0.006 0.000 1.024 94 T CB 1.117 69.977 68.868 -0.012 0.000 1.349 94 T HN 0.405 nan 8.240 nan 0.000 0.525 95 T N 0.307 114.870 114.554 0.015 0.000 2.929 95 T HA 0.004 4.354 4.350 -0.000 0.000 0.271 95 T C 1.384 176.102 174.700 0.029 0.000 1.085 95 T CA 1.958 64.088 62.100 0.049 0.000 1.125 95 T CB -0.954 67.958 68.868 0.073 0.000 0.874 95 T HN 0.929 nan 8.240 nan 0.000 0.494 96 T N -0.691 113.866 114.554 0.005 0.000 3.231 96 T HA 0.329 4.679 4.350 -0.000 0.000 0.292 96 T C 0.209 174.899 174.700 -0.017 0.000 1.001 96 T CA -0.072 62.022 62.100 -0.010 0.000 0.920 96 T CB 0.188 69.042 68.868 -0.023 0.000 1.140 96 T HN 0.375 nan 8.240 nan 0.000 0.525 97 T N -0.777 113.774 114.554 -0.005 0.000 2.916 97 T HA 0.585 4.935 4.350 -0.000 0.000 0.298 97 T C -0.186 174.519 174.700 0.008 0.000 1.031 97 T CA -0.680 61.416 62.100 -0.006 0.000 0.993 97 T CB 0.822 69.685 68.868 -0.009 0.000 1.045 97 T HN 0.217 nan 8.240 nan 0.000 0.454 98 c N 4.116 122.723 118.600 0.012 0.000 2.652 98 c HA 0.470 5.040 4.570 -0.000 0.000 0.412 98 c C -1.774 172.335 174.090 0.030 0.000 1.294 98 c CA -0.601 55.748 56.329 0.033 0.000 2.127 98 c CB -0.198 42.333 42.510 0.034 0.000 2.691 98 c HN 0.718 nan 8.230 nan 0.000 0.615 99 P HA 0.142 nan 4.420 nan 0.000 0.268 99 P C -2.502 174.804 177.300 0.008 0.000 1.208 99 P CA -0.602 62.528 63.100 0.050 0.000 0.777 99 P CB -0.277 31.505 31.700 0.136 0.000 0.875 100 P HA 0.009 nan 4.420 nan 0.000 0.262 100 P C 0.938 178.203 177.300 -0.059 0.000 1.182 100 P CA 1.504 64.587 63.100 -0.028 0.000 0.761 100 P CB -0.070 31.614 31.700 -0.025 0.000 0.795 101 G N 1.802 110.568 108.800 -0.056 0.000 2.162 101 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.260 101 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.260 101 G C 0.171 175.009 174.900 -0.104 0.000 0.976 101 G CA 0.299 45.354 45.100 -0.076 0.000 0.655 101 G HN 0.808 nan 8.290 nan 0.000 0.533 102 S N -0.742 114.903 115.700 -0.092 0.000 2.537 102 S HA 0.793 5.263 4.470 -0.000 0.000 0.301 102 S C -0.281 174.311 174.600 -0.013 0.000 1.092 102 S CA -0.006 58.146 58.200 -0.080 0.000 1.048 102 S CB 2.501 65.651 63.200 -0.083 0.000 1.053 102 S HN 0.463 nan 8.310 nan 0.000 0.501 103 T N 4.077 118.637 114.554 0.010 0.000 2.795 103 T HA 0.542 4.892 4.350 -0.000 0.000 0.282 103 T C -2.732 172.001 174.700 0.056 0.000 0.980 103 T CA -1.290 60.826 62.100 0.027 0.000 1.012 103 T CB 1.188 70.075 68.868 0.031 0.000 0.936 103 T HN 0.468 nan 8.240 nan 0.000 0.457 104 P HA 0.182 nan 4.420 nan 0.000 0.271 104 P C -0.310 177.050 177.300 0.100 0.000 1.216 104 P CA -0.519 62.615 63.100 0.056 0.000 0.771 104 P CB 0.370 32.065 31.700 -0.009 0.000 0.864 105 S N 3.646 119.453 115.700 0.178 0.000 2.565 105 S HA 0.285 4.755 4.470 -0.000 0.000 0.276 105 S C -1.493 173.268 174.600 0.267 0.000 1.326 105 S CA -0.932 57.407 58.200 0.233 0.000 1.045 105 S CB 0.404 63.782 63.200 0.297 0.000 0.918 105 S HN 0.356 nan 8.310 nan 0.000 0.505 106 P HA 0.141 nan 4.420 nan 0.000 0.227 106 P C 0.570 177.984 177.300 0.190 0.000 1.161 106 P CA 0.452 63.656 63.100 0.172 0.000 0.788 106 P CB -0.210 31.559 31.700 0.115 0.000 0.822 107 I N -3.062 117.599 120.570 0.152 0.000 3.133 107 I HA 0.736 4.906 4.170 -0.000 0.000 0.311 107 I C -0.358 175.618 176.117 -0.234 0.000 1.072 107 I CA -1.200 60.074 61.300 -0.044 0.000 1.015 107 I CB 2.250 40.312 38.000 0.105 0.000 1.233 107 I HN -0.170 nan 8.210 nan 0.000 0.473 111 G N 1.786 110.715 108.800 0.215 0.000 2.658 111 G HA2 0.800 4.760 3.960 -0.000 0.000 0.292 111 G HA3 0.800 4.760 3.960 -0.000 0.000 0.292 111 G C -1.533 173.465 174.900 0.163 0.000 1.320 111 G CA -0.537 44.719 45.100 0.261 0.000 0.933 111 G HN 0.394 nan 8.290 nan 0.000 0.476 112 T N -0.098 114.553 114.554 0.161 0.000 2.809 112 T HA 0.516 4.866 4.350 -0.000 0.000 0.284 112 T C -0.810 174.012 174.700 0.203 0.000 0.992 112 T CA -0.174 62.019 62.100 0.156 0.000 0.957 112 T CB 0.785 69.720 68.868 0.112 0.000 0.942 112 T HN 0.632 nan 8.240 nan 0.000 0.439 113 c N 2.425 121.192 118.600 0.277 0.000 2.563 113 c HA 0.482 5.052 4.570 -0.000 0.000 0.314 113 c C 0.082 174.440 174.090 0.446 0.000 1.199 113 c CA -1.046 55.500 56.329 0.362 0.000 1.564 113 c CB 0.495 43.232 42.510 0.379 0.000 2.173 113 c HN 1.023 nan 8.230 nan 0.000 0.485 114 H N 2.390 121.616 119.070 0.260 0.000 2.742 114 H HA 0.261 4.817 4.556 -0.000 0.000 0.302 114 H C 0.196 175.508 175.328 -0.027 0.000 1.069 114 H CA 0.648 56.766 56.048 0.116 0.000 1.446 114 H CB 0.425 30.218 29.762 0.052 0.000 1.462 114 H HN 0.633 nan 8.280 nan 0.000 0.499 115 N N 6.662 124.939 118.700 -0.705 0.000 2.420 115 N HA 0.116 4.856 4.740 -0.000 0.000 0.249 115 N C -1.984 173.089 175.510 -0.729 0.000 1.033 115 N CA -2.444 49.826 53.050 -1.301 0.000 0.944 115 N CB 1.323 38.847 38.487 -1.605 0.000 1.113 115 N HN 0.448 nan 8.380 nan 0.000 0.502 116 P HA -0.127 nan 4.420 nan 0.000 0.226 116 P C 1.060 178.269 177.300 -0.152 0.000 1.153 116 P CA 1.063 64.081 63.100 -0.138 0.000 0.777 116 P CB 0.068 31.745 31.700 -0.038 0.000 0.794 117 H N 1.534 120.406 119.070 -0.330 0.000 2.389 117 H HA -0.111 4.445 4.556 -0.000 0.000 0.299 117 H C 0.636 175.864 175.328 -0.167 0.000 1.081 117 H CA 1.975 57.896 56.048 -0.212 0.000 1.345 117 H CB 0.199 29.831 29.762 -0.218 0.000 1.393 117 H HN 0.123 nan 8.280 nan 0.000 0.520 118 D N -2.101 118.112 120.400 -0.311 0.000 2.500 118 D HA 0.118 4.758 4.640 -0.000 0.000 0.217 118 D C 1.277 177.446 176.300 -0.218 0.000 1.159 118 D CA 0.517 54.348 54.000 -0.282 0.000 0.828 118 D CB -0.084 40.625 40.800 -0.151 0.000 1.039 118 D HN 0.415 nan 8.370 nan 0.000 0.512 119 G N 0.733 109.377 108.800 -0.260 0.000 2.221 119 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.265 119 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.265 119 G C -0.139 174.567 174.900 -0.323 0.000 1.041 119 G CA 0.460 45.431 45.100 -0.214 0.000 0.807 119 G HN 0.482 nan 8.290 nan 0.000 0.502 120 K N -0.140 119.983 120.400 -0.461 0.000 2.375 120 K HA 0.478 4.798 4.320 -0.000 0.000 0.249 120 K C -1.123 175.243 176.600 -0.389 0.000 0.942 120 K CA -1.148 54.925 56.287 -0.357 0.000 0.806 120 K CB 1.561 33.869 32.500 -0.320 0.000 1.227 120 K HN 0.014 nan 8.250 nan 0.000 0.430 121 D N 1.318 121.570 120.400 -0.247 0.000 2.256 121 D HA 0.210 4.849 4.640 -0.000 0.000 0.250 121 D C -0.841 175.342 176.300 -0.195 0.000 1.093 121 D CA 0.242 54.197 54.000 -0.076 0.000 0.882 121 D CB 0.563 41.375 40.800 0.019 0.000 1.185 121 D HN 0.244 nan 8.370 nan 0.000 0.437 122 Y N 0.589 120.941 120.300 0.086 0.000 2.429 122 Y HA 0.328 4.878 4.550 -0.000 0.000 0.342 122 Y C 0.074 176.035 175.900 0.102 0.000 1.004 122 Y CA -1.177 56.994 58.100 0.118 0.000 1.075 122 Y CB 1.463 40.074 38.460 0.252 0.000 1.214 122 Y HN 0.181 nan 8.280 nan 0.000 0.455 123 L N 4.651 125.980 121.223 0.177 0.000 2.360 123 L HA 0.343 4.683 4.340 -0.000 0.000 0.276 123 L C -1.037 175.862 176.870 0.049 0.000 1.121 123 L CA 0.142 55.035 54.840 0.088 0.000 0.845 123 L CB -0.147 41.933 42.059 0.035 0.000 1.143 123 L HN 0.362 nan 8.230 nan 0.000 0.452 124 I N 3.783 124.317 120.570 -0.059 0.000 2.433 124 I HA 0.278 4.448 4.170 -0.000 0.000 0.292 124 I C -0.036 175.815 176.117 -0.444 0.000 1.001 124 I CA -0.391 60.736 61.300 -0.288 0.000 1.119 124 I CB 1.557 39.280 38.000 -0.462 0.000 1.289 124 I HN 0.516 nan 8.210 nan 0.000 0.438 125 S N 6.052 121.503 115.700 -0.415 0.000 2.422 125 S HA 0.449 4.919 4.470 -0.000 0.000 0.308 125 S C -0.797 173.535 174.600 -0.445 0.000 1.097 125 S CA -0.341 57.632 58.200 -0.379 0.000 1.099 125 S CB 0.014 63.105 63.200 -0.180 0.000 0.976 125 S HN 0.324 nan 8.310 nan 0.000 0.471 126 Y N 5.480 125.668 120.300 -0.185 0.000 2.724 126 Y HA 0.238 4.788 4.550 -0.000 0.000 0.332 126 Y C 1.272 177.099 175.900 -0.122 0.000 1.276 126 Y CA -0.616 57.430 58.100 -0.090 0.000 1.597 126 Y CB -0.094 38.330 38.460 -0.061 0.000 1.584 126 Y HN 0.595 nan 8.280 nan 0.000 0.478 127 H N 1.418 120.531 119.070 0.073 0.000 2.707 127 H HA 0.075 4.631 4.556 -0.000 0.000 0.359 127 H C -0.376 175.058 175.328 0.176 0.000 1.113 127 H CA 0.171 56.274 56.048 0.092 0.000 1.422 127 H CB 1.001 30.787 29.762 0.040 0.000 1.443 127 H HN 0.503 nan 8.280 nan 0.000 0.591 128 D N 0.799 121.404 120.400 0.341 0.000 2.326 128 D HA 0.234 4.874 4.640 -0.000 0.000 0.251 128 D C -0.250 176.199 176.300 0.249 0.000 1.023 128 D CA -0.244 53.965 54.000 0.348 0.000 0.966 128 D CB 1.404 42.484 40.800 0.467 0.000 1.156 128 D HN 0.389 nan 8.370 nan 0.000 0.494 129 c N 0.934 119.642 118.600 0.180 0.000 2.382 129 c HA 0.708 5.278 4.570 -0.000 0.000 0.327 129 c C 0.141 174.302 174.090 0.118 0.000 1.250 129 c CA -0.604 55.803 56.329 0.129 0.000 1.707 129 c CB 0.205 42.786 42.510 0.119 0.000 2.272 129 c HN 0.566 nan 8.230 nan 0.000 0.506 130 c N 0.583 119.244 118.600 0.102 0.000 3.154 130 c HA 0.891 5.461 4.570 -0.000 0.000 0.312 130 c C 1.081 175.192 174.090 0.035 0.000 1.349 130 c CA 0.415 56.805 56.329 0.101 0.000 1.518 130 c CB 0.938 43.530 42.510 0.136 0.000 1.934 130 c HN 1.294 nan 8.230 nan 0.000 0.462 131 G N 1.206 110.028 108.800 0.037 0.000 2.143 131 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.249 131 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.249 131 G C -0.379 174.485 174.900 -0.059 0.000 0.981 131 G CA 0.456 45.556 45.100 -0.001 0.000 0.665 131 G HN 0.746 nan 8.290 nan 0.000 0.528 132 K N 0.225 120.566 120.400 -0.097 0.000 2.477 132 K HA 0.597 4.917 4.320 -0.000 0.000 0.255 132 K C 0.672 177.254 176.600 -0.031 0.000 0.952 132 K CA -0.248 55.936 56.287 -0.171 0.000 0.826 132 K CB 1.708 33.891 32.500 -0.528 0.000 1.331 132 K HN 0.241 nan 8.250 nan 0.000 0.437 133 T N -1.158 113.398 114.554 0.003 0.000 2.726 133 T HA 0.330 4.680 4.350 -0.000 0.000 0.294 133 T C 0.527 175.304 174.700 0.128 0.000 1.013 133 T CA -0.888 61.251 62.100 0.066 0.000 0.996 133 T CB 0.682 69.569 68.868 0.031 0.000 1.016 133 T HN 0.597 nan 8.240 nan 0.000 0.529 134 A N 0.007 122.866 122.820 0.066 0.000 2.548 134 A HA 0.193 4.513 4.320 -0.000 0.000 0.247 134 A C 1.865 179.260 177.584 -0.315 0.000 1.067 134 A CA -0.158 51.852 52.037 -0.045 0.000 0.757 134 A CB -0.829 18.221 19.000 0.083 0.000 0.996 134 A HN 1.157 nan 8.150 nan 0.000 0.504 135 c N 2.504 120.725 118.600 -0.631 0.000 2.429 135 c HA 0.182 4.752 4.570 -0.000 0.000 0.277 135 c C 2.267 175.903 174.090 -0.757 0.000 1.262 135 c CA 1.714 57.645 56.329 -0.664 0.000 1.733 135 c CB -1.571 40.466 42.510 -0.788 0.000 2.010 135 c HN 2.131 nan 8.230 nan 0.000 0.483 136 G N 0.235 108.094 108.800 -1.569 0.000 2.205 136 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.261 136 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.261 136 G C 0.184 174.784 174.900 -0.500 0.000 0.980 136 G CA 0.528 44.978 45.100 -1.083 0.000 0.632 136 G HN 0.706 nan 8.290 nan 0.000 0.533 137 R N -1.286 118.987 120.500 -0.379 0.000 2.604 137 R HA 0.601 4.941 4.340 -0.000 0.000 0.287 137 R C 0.921 177.278 176.300 0.094 0.000 0.970 137 R CA -0.072 55.978 56.100 -0.082 0.000 0.946 137 R CB 1.150 31.389 30.300 -0.103 0.000 1.127 137 R HN 0.646 nan 8.270 nan 0.000 0.473 138 c N 1.989 120.643 118.600 0.092 0.000 3.896 138 c HA -0.139 4.431 4.570 -0.000 0.000 0.300 138 c C 0.571 174.750 174.090 0.149 0.000 1.322 138 c CA 0.409 56.793 56.329 0.091 0.000 2.130 138 c CB -2.349 40.183 42.510 0.036 0.000 1.363 138 c HN 0.774 nan 8.230 nan 0.000 0.642 139 Q N -0.124 119.797 119.800 0.203 0.000 2.297 139 Q HA 0.444 4.784 4.340 -0.000 0.000 0.267 139 Q C 0.010 175.998 176.000 -0.020 0.000 1.006 139 Q CA 0.287 56.140 55.803 0.084 0.000 0.896 139 Q CB 0.530 29.329 28.738 0.102 0.000 1.186 139 Q HN 0.816 nan 8.270 nan 0.000 0.392 140 c N 3.516 122.057 118.600 -0.098 0.000 2.614 140 c HA 0.489 5.059 4.570 -0.000 0.000 0.320 140 c C 0.136 174.147 174.090 -0.131 0.000 1.200 140 c CA -0.757 55.520 56.329 -0.087 0.000 1.700 140 c CB 1.414 43.873 42.510 -0.085 0.000 2.275 140 c HN 0.963 nan 8.230 nan 0.000 0.492 141 N N 0.806 119.446 118.700 -0.099 0.000 2.651 141 N HA 0.170 4.910 4.740 -0.000 0.000 0.277 141 N C -0.376 175.081 175.510 -0.088 0.000 1.787 141 N CA -0.038 52.943 53.050 -0.114 0.000 0.818 141 N CB 0.538 38.965 38.487 -0.100 0.000 1.316 141 N HN 0.869 nan 8.380 nan 0.000 0.503 142 T N -1.657 112.841 114.554 -0.093 0.000 2.922 142 T HA 0.391 4.741 4.350 -0.000 0.000 0.285 142 T C 0.444 175.090 174.700 -0.090 0.000 1.005 142 T CA -0.371 61.690 62.100 -0.064 0.000 1.061 142 T CB 1.766 70.617 68.868 -0.028 0.000 1.007 142 T HN 0.075 nan 8.240 nan 0.000 0.502 143 Q N 0.254 120.024 119.800 -0.050 0.000 2.023 143 Q HA 0.169 4.509 4.340 -0.000 0.000 0.211 143 Q C -0.217 175.778 176.000 -0.008 0.000 0.787 143 Q CA -0.186 55.591 55.803 -0.043 0.000 1.035 143 Q CB 0.797 29.516 28.738 -0.032 0.000 1.221 143 Q HN 0.773 nan 8.270 nan 0.000 0.443 144 T N 2.562 117.123 114.554 0.011 0.000 2.829 144 T HA 0.047 4.397 4.350 -0.000 0.000 0.293 144 T C 0.810 175.541 174.700 0.053 0.000 0.970 144 T CA 0.304 62.429 62.100 0.043 0.000 1.168 144 T CB 0.237 69.149 68.868 0.073 0.000 0.911 144 T HN 0.224 nan 8.240 nan 0.000 0.535 145 R N 0.172 120.702 120.500 0.050 0.000 3.989 145 R HA -0.133 4.207 4.340 -0.000 0.000 0.377 145 R C 0.200 176.530 176.300 0.049 0.000 1.158 145 R CA 0.585 56.718 56.100 0.056 0.000 1.035 145 R CB -1.333 29.011 30.300 0.074 0.000 1.557 145 R HN 0.726 nan 8.270 nan 0.000 0.551 146 E N 1.717 121.937 120.200 0.033 0.000 2.354 146 E HA 0.208 4.558 4.350 -0.000 0.000 0.269 146 E C -0.084 176.536 176.600 0.033 0.000 1.036 146 E CA 0.120 56.539 56.400 0.031 0.000 0.876 146 E CB 0.648 30.349 29.700 0.001 0.000 1.009 146 E HN 0.014 nan 8.360 nan 0.000 0.416 147 R N 3.224 123.747 120.500 0.038 0.000 2.867 147 R HA 0.509 4.849 4.340 -0.000 0.000 0.268 147 R C -2.337 173.894 176.300 -0.114 0.000 1.014 147 R CA -2.200 53.876 56.100 -0.039 0.000 0.946 147 R CB 0.793 31.059 30.300 -0.056 0.000 1.208 147 R HN 0.402 nan 8.270 nan 0.000 0.477 148 P HA 0.084 nan 4.420 nan 0.000 0.275 148 P C 0.781 177.536 177.300 -0.909 0.000 1.270 148 P CA -0.083 62.593 63.100 -0.706 0.000 0.791 148 P CB 0.347 31.611 31.700 -0.728 0.000 1.089 149 G N -0.388 107.796 108.800 -1.027 0.000 2.498 149 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.219 149 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.219 149 G C 0.899 175.725 174.900 -0.123 0.000 1.119 149 G CA 0.560 45.362 45.100 -0.497 0.000 0.766 149 G HN 0.644 nan 8.290 nan 0.000 0.552 150 Y N -0.175 120.081 120.300 -0.072 0.000 2.616 150 Y HA 0.326 4.876 4.550 -0.000 0.000 0.296 150 Y C 0.847 176.766 175.900 0.031 0.000 1.154 150 Y CA -0.400 57.686 58.100 -0.024 0.000 1.325 150 Y CB -0.125 38.312 38.460 -0.038 0.000 1.007 150 Y HN 0.213 nan 8.280 nan 0.000 0.542 151 E N 0.453 120.599 120.200 -0.089 0.000 3.170 151 E HA 0.090 4.440 4.350 -0.000 0.000 0.212 151 E C -0.036 176.632 176.600 0.112 0.000 1.143 151 E CA -0.471 55.962 56.400 0.053 0.000 1.139 151 E CB -0.119 29.578 29.700 -0.005 0.000 1.346 151 E HN 0.262 nan 8.360 nan 0.000 0.432 152 F N 0.710 120.637 119.950 -0.038 0.000 2.065 152 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 152 F C 1.206 177.021 175.800 0.024 0.000 1.112 152 F CA 1.617 59.570 58.000 -0.078 0.000 1.212 152 F CB -0.071 38.778 39.000 -0.252 0.000 0.975 152 F HN 0.308 nan 8.300 nan 0.000 0.476 153 F N -0.262 119.763 119.950 0.125 0.000 2.811 153 F HA 0.057 4.584 4.527 -0.000 0.000 0.301 153 F C 1.505 177.241 175.800 -0.106 0.000 1.151 153 F CA 0.166 58.073 58.000 -0.155 0.000 1.412 153 F CB -0.341 38.516 39.000 -0.238 0.000 1.113 153 F HN -0.073 nan 8.300 nan 0.000 0.579 154 L N -1.070 120.237 121.223 0.140 0.000 2.628 154 L HA 0.108 4.448 4.340 -0.000 0.000 0.229 154 L C 0.466 177.422 176.870 0.142 0.000 1.137 154 L CA 0.106 55.011 54.840 0.109 0.000 0.909 154 L CB -0.335 41.777 42.059 0.087 0.000 1.137 154 L HN 0.182 nan 8.230 nan 0.000 0.470 155 H N 1.507 120.614 119.070 0.061 0.000 2.467 155 H HA 0.151 4.707 4.556 -0.000 0.000 0.326 155 H C -0.022 175.389 175.328 0.138 0.000 1.094 155 H CA -0.384 55.687 56.048 0.038 0.000 1.253 155 H CB 1.413 31.166 29.762 -0.015 0.000 1.439 155 H HN 0.145 nan 8.280 nan 0.000 0.479 156 N N 2.952 121.448 118.700 -0.340 0.000 2.235 156 N HA -0.023 4.717 4.740 -0.000 0.000 0.231 156 N C -0.765 174.444 175.510 -0.502 0.000 1.177 156 N CA -0.352 52.528 53.050 -0.284 0.000 0.874 156 N CB 0.410 38.791 38.487 -0.177 0.000 1.097 156 N HN 0.449 nan 8.380 nan 0.000 0.518 157 D N 0.453 120.313 120.400 -0.901 0.000 2.388 157 D HA 0.095 4.735 4.640 -0.000 0.000 0.221 157 D C 0.371 176.362 176.300 -0.515 0.000 1.133 157 D CA 0.039 53.687 54.000 -0.585 0.000 0.831 157 D CB 0.956 41.547 40.800 -0.349 0.000 0.962 157 D HN 0.321 nan 8.370 nan 0.000 0.502 158 V N -1.868 117.651 119.914 -0.659 0.000 3.019 158 V HA 0.521 4.641 4.120 -0.000 0.000 0.317 158 V C 0.033 175.670 176.094 -0.763 0.000 1.094 158 V CA -1.247 60.680 62.300 -0.621 0.000 1.000 158 V CB 2.066 33.494 31.823 -0.658 0.000 1.060 158 V HN -0.237 nan 8.190 nan 0.000 0.443 159 N N 1.451 119.797 118.700 -0.589 0.000 2.402 159 N HA 0.221 4.961 4.740 -0.000 0.000 0.252 159 N C -0.023 175.240 175.510 -0.412 0.000 1.118 159 N CA -0.310 52.482 53.050 -0.430 0.000 0.945 159 N CB 0.158 38.516 38.487 -0.216 0.000 1.147 159 N HN 0.882 nan 8.380 nan 0.000 0.495 160 W N 2.108 123.362 121.300 -0.077 0.000 3.077 160 W HA 0.089 4.749 4.660 -0.000 0.000 0.245 160 W C 1.360 177.931 176.519 0.087 0.000 1.316 160 W CA -0.517 56.826 57.345 -0.004 0.000 1.537 160 W CB 0.138 29.584 29.460 -0.023 0.000 1.131 160 W HN 0.549 nan 8.180 nan 0.000 0.695 161 c N 0.993 119.748 118.600 0.258 0.000 2.576 161 c HA -0.074 4.496 4.570 -0.000 0.000 0.267 161 c C 2.648 176.842 174.090 0.172 0.000 1.364 161 c CA 0.385 56.856 56.329 0.236 0.000 1.723 161 c CB -1.750 40.909 42.510 0.248 0.000 1.778 161 c HN 0.522 nan 8.230 nan 0.000 0.572 162 M N 0.398 120.082 119.600 0.140 0.000 2.267 162 M HA -0.041 4.439 4.480 -0.000 0.000 0.263 162 M C 1.790 178.174 176.300 0.140 0.000 1.063 162 M CA 2.326 57.686 55.300 0.100 0.000 1.090 162 M CB -0.477 32.148 32.600 0.041 0.000 1.392 162 M HN 0.190 nan 8.290 nan 0.000 0.422 163 A N 0.643 123.578 122.820 0.191 0.000 2.308 163 A HA 0.265 4.585 4.320 -0.000 0.000 0.217 163 A C 0.385 178.051 177.584 0.136 0.000 1.216 163 A CA -0.466 51.673 52.037 0.170 0.000 0.864 163 A CB -0.468 18.656 19.000 0.207 0.000 0.902 163 A HN 0.587 nan 8.150 nan 0.000 0.499 164 N N -0.114 118.666 118.700 0.133 0.000 2.424 164 N HA 0.031 4.771 4.740 -0.000 0.000 0.257 164 N C 0.795 176.354 175.510 0.082 0.000 1.250 164 N CA 0.020 53.135 53.050 0.107 0.000 0.946 164 N CB 0.753 39.310 38.487 0.116 0.000 1.175 164 N HN 0.476 nan 8.380 nan 0.000 0.477 165 E N 0.666 120.905 120.200 0.065 0.000 2.085 165 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 165 E C 0.050 176.678 176.600 0.047 0.000 0.994 165 E CA 1.122 57.551 56.400 0.050 0.000 0.801 165 E CB 0.226 29.949 29.700 0.038 0.000 0.743 165 E HN 0.419 nan 8.360 nan 0.000 0.453 166 N N -0.509 118.221 118.700 0.051 0.000 2.410 166 N HA 0.027 4.767 4.740 -0.000 0.000 0.287 166 N C -0.486 175.066 175.510 0.070 0.000 1.044 166 N CA 0.062 53.142 53.050 0.050 0.000 0.881 166 N CB 1.806 40.314 38.487 0.035 0.000 1.405 166 N HN 0.038 nan 8.380 nan 0.000 0.490 167 S N 1.052 116.798 115.700 0.076 0.000 2.631 167 S HA 0.040 4.510 4.470 -0.000 0.000 0.217 167 S C 0.409 175.084 174.600 0.124 0.000 0.958 167 S CA -0.244 58.016 58.200 0.101 0.000 0.920 167 S CB -0.419 62.830 63.200 0.082 0.000 0.776 167 S HN 0.481 nan 8.310 nan 0.000 0.517 168 T N 3.723 118.341 114.554 0.107 0.000 2.908 168 T HA 0.150 4.500 4.350 -0.000 0.000 0.301 168 T C -0.485 174.333 174.700 0.196 0.000 1.019 168 T CA 0.032 62.211 62.100 0.131 0.000 1.152 168 T CB -0.215 68.704 68.868 0.084 0.000 0.966 168 T HN 0.398 nan 8.240 nan 0.000 0.540 169 F N 3.574 123.583 119.950 0.098 0.000 2.420 169 F HA 0.346 4.873 4.527 -0.000 0.000 0.352 169 F C 0.894 176.820 175.800 0.211 0.000 1.108 169 F CA -0.683 57.397 58.000 0.133 0.000 1.162 169 F CB 0.820 39.876 39.000 0.093 0.000 1.118 169 F HN 0.718 nan 8.300 nan 0.000 0.510 170 H N 4.869 123.510 119.070 -0.715 0.000 2.367 170 H HA 0.297 4.853 4.556 -0.000 0.000 0.304 170 H C -0.138 174.732 175.328 -0.763 0.000 1.023 170 H CA 1.146 56.852 56.048 -0.571 0.000 1.342 170 H CB 0.477 30.081 29.762 -0.262 0.000 1.486 170 H HN 0.712 nan 8.280 nan 0.000 0.596 171 c N -1.599 116.454 118.600 -0.912 0.000 3.306 171 c HA 0.701 5.271 4.570 -0.000 0.000 0.335 171 c C -0.814 173.250 174.090 -0.043 0.000 1.382 171 c CA -0.737 55.303 56.329 -0.482 0.000 1.254 171 c CB 1.348 43.656 42.510 -0.337 0.000 1.555 171 c HN 0.385 nan 8.230 nan 0.000 0.463 172 T N 2.154 116.810 114.554 0.170 0.000 2.829 172 T HA 0.766 5.115 4.350 -0.000 0.000 0.280 172 T C 0.225 175.015 174.700 0.150 0.000 0.999 172 T CA -0.005 62.245 62.100 0.249 0.000 0.983 172 T CB 1.586 70.607 68.868 0.255 0.000 0.968 172 T HN 1.161 nan 8.240 nan 0.000 0.446 173 T N -0.362 114.304 114.554 0.187 0.000 2.936 173 T HA 0.685 5.035 4.350 -0.000 0.000 0.282 173 T C -0.251 174.569 174.700 0.200 0.000 1.003 173 T CA -0.858 61.332 62.100 0.150 0.000 1.005 173 T CB 1.268 70.209 68.868 0.121 0.000 1.097 173 T HN 0.308 nan 8.240 nan 0.000 0.532 174 S N 1.033 116.812 115.700 0.133 0.000 2.539 174 S HA 0.470 4.940 4.470 -0.000 0.000 0.235 174 S C -0.650 173.884 174.600 -0.111 0.000 1.326 174 S CA -0.717 57.484 58.200 0.003 0.000 1.183 174 S CB 0.632 63.980 63.200 0.246 0.000 1.073 174 S HN 0.683 nan 8.310 nan 0.000 0.480 175 V N 4.292 124.119 119.914 -0.145 0.000 2.370 175 V HA 0.351 4.471 4.120 -0.000 0.000 0.279 175 V C 0.042 176.069 176.094 -0.112 0.000 1.029 175 V CA -0.865 61.391 62.300 -0.074 0.000 0.870 175 V CB 1.397 33.239 31.823 0.032 0.000 0.984 175 V HN 0.650 nan 8.190 nan 0.000 0.451 176 L N 6.692 127.866 121.223 -0.081 0.000 2.361 176 L HA 0.272 4.612 4.340 -0.000 0.000 0.278 176 L C 0.781 177.661 176.870 0.016 0.000 1.113 176 L CA 0.856 55.676 54.840 -0.034 0.000 0.849 176 L CB 1.222 43.262 42.059 -0.031 0.000 1.155 176 L HN 0.515 nan 8.230 nan 0.000 0.452 177 V N 5.403 125.341 119.914 0.039 0.000 2.426 177 V HA 0.427 4.547 4.120 -0.000 0.000 0.242 177 V C 1.194 177.336 176.094 0.079 0.000 1.036 177 V CA 1.084 63.407 62.300 0.038 0.000 1.044 177 V CB -0.209 31.619 31.823 0.009 0.000 0.688 177 V HN 1.029 nan 8.190 nan 0.000 0.462 178 G N -1.334 107.555 108.800 0.149 0.000 2.345 178 G HA2 0.253 4.213 3.960 -0.000 0.000 0.285 178 G HA3 0.253 4.213 3.960 -0.000 0.000 0.285 178 G C -1.196 173.782 174.900 0.130 0.000 1.297 178 G CA -0.750 44.457 45.100 0.179 0.000 0.875 178 G HN 0.098 nan 8.290 nan 0.000 0.506 179 L N 0.000 121.183 121.223 -0.067 0.000 2.949 179 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 179 L CA 0.000 54.644 54.840 -0.327 0.000 0.813 179 L CB 0.000 41.872 42.059 -0.312 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502