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 2oiz_1_D DATA FIRST_RESID 71 DATA SEQUENCE EVNScDYWRH cAVDGFLcSc cGGTTTTcPP GSTPSPISXI GTcHNPHDGK DATA SEQUENCE DYLISYHDcc GKTAcGRcQc NTQTRERPGY EFFLHNDVNW cMANENSTFH DATA SEQUENCE cTTSVLVGLA 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 0.000 176.490 176.600 -0.183 0.000 1.382 71 E CA 0.000 56.382 56.400 -0.029 0.000 0.976 71 E CB 0.000 29.724 29.700 0.041 0.000 0.812 72 V N 1.982 121.665 119.914 -0.386 0.000 2.594 72 V HA -0.098 -18.985 4.120 -38.345 0.000 0.253 72 V C 0.917 176.965 176.094 -0.076 0.000 1.069 72 V CA 2.279 64.237 62.300 -0.568 0.000 1.082 72 V CB -0.554 31.003 31.823 -0.444 0.000 0.680 72 V HN 0.319 nan 8.190 nan 0.000 0.469 73 N N 0.383 119.065 118.700 -0.030 0.000 2.383 73 N HA 0.083 -18.184 4.740 -38.345 0.000 0.192 73 N C 0.415 175.966 175.510 0.068 0.000 1.141 73 N CA 0.542 53.609 53.050 0.030 0.000 0.851 73 N CB 0.275 38.763 38.487 0.002 0.000 0.976 73 N HN 0.463 nan 8.380 nan 0.000 0.465 74 S N -0.660 115.110 115.700 0.117 0.000 2.525 74 S HA 0.190 -18.347 4.470 -38.345 0.000 0.290 74 S C 1.401 176.141 174.600 0.233 0.000 1.152 74 S CA -0.688 57.597 58.200 0.141 0.000 1.072 74 S CB 0.769 64.049 63.200 0.133 0.000 1.027 74 S HN 0.289 nan 8.310 nan 0.000 0.500 75 c N 2.691 121.385 118.600 0.158 0.000 2.419 75 c HA -0.007 -18.444 4.570 -38.345 0.000 0.283 75 c C 1.687 175.896 174.090 0.199 0.000 1.373 75 c CA 0.345 56.769 56.329 0.159 0.000 1.781 75 c CB -1.187 41.367 42.510 0.073 0.000 1.886 75 c HN 0.813 nan 8.230 nan 0.000 0.520 76 D N -1.098 119.412 120.400 0.183 0.000 2.340 76 D HA 0.032 -18.335 4.640 -38.345 0.000 0.220 76 D C 0.465 176.887 176.300 0.205 0.000 1.039 76 D CA 0.022 54.120 54.000 0.164 0.000 0.866 76 D CB -0.330 40.545 40.800 0.126 0.000 0.913 76 D HN 0.650 nan 8.370 nan 0.000 0.523 77 Y N 1.824 122.179 120.300 0.092 0.000 2.610 77 Y HA -0.127 -18.585 4.550 -38.348 0.000 0.332 77 Y C 1.775 177.626 175.900 -0.081 0.000 1.201 77 Y CA -0.709 57.380 58.100 -0.019 0.000 1.465 77 Y CB 0.596 38.947 38.460 -0.182 0.000 1.283 77 Y HN 0.088 nan 8.280 nan 0.000 0.563 78 W N 6.717 127.625 121.300 -0.653 0.000 2.374 78 W HA -0.202 -18.546 4.660 -38.340 0.000 0.288 78 W C 1.299 177.585 176.519 -0.389 0.000 1.218 78 W CA 1.347 58.436 57.345 -0.427 0.000 1.245 78 W CB -0.569 28.656 29.460 -0.391 0.000 1.126 78 W HN 0.699 nan 8.180 nan 0.000 0.545 79 R N 0.140 119.688 120.500 -1.586 0.000 2.280 79 R HA -0.075 -18.742 4.340 -38.345 0.000 0.207 79 R C 0.931 177.062 176.300 -0.281 0.000 1.043 79 R CA 1.268 56.671 56.100 -1.163 0.000 1.006 79 R CB -1.031 28.409 30.300 -1.433 0.000 0.885 79 R HN 0.108 nan 8.270 nan 0.000 0.467 80 H N 0.589 119.613 119.070 -0.077 0.000 2.568 80 H HA 0.107 -18.345 4.556 -38.347 0.000 0.302 80 H C 1.299 176.658 175.328 0.053 0.000 1.065 80 H CA -0.653 55.458 56.048 0.105 0.000 1.140 80 H CB 0.052 29.877 29.762 0.106 0.000 1.474 80 H HN 0.454 nan 8.280 nan 0.000 0.545 81 c N -0.914 117.798 118.600 0.186 0.000 2.472 81 c HA 0.444 -17.994 4.570 -38.345 0.000 0.278 81 c C 1.754 175.855 174.090 0.020 0.000 1.447 81 c CA 0.357 56.755 56.329 0.115 0.000 1.773 81 c CB -0.813 41.787 42.510 0.150 0.000 1.793 81 c HN 0.474 nan 8.230 nan 0.000 0.544 82 A N 0.233 122.978 122.820 -0.126 0.000 2.674 82 A HA 0.591 -18.096 4.320 -38.345 0.000 0.286 82 A C -0.073 177.055 177.584 -0.761 0.000 0.980 82 A CA -0.065 51.761 52.037 -0.352 0.000 1.028 82 A CB -0.117 18.766 19.000 -0.195 0.000 1.199 82 A HN 0.317 nan 8.150 nan 0.000 0.499 83 V N 1.507 121.062 119.914 -0.597 0.000 2.455 83 V HA 0.254 -18.633 4.120 -38.345 0.000 0.273 83 V C -0.408 175.499 176.094 -0.312 0.000 1.045 83 V CA -0.064 61.940 62.300 -0.493 0.000 0.976 83 V CB 1.241 32.907 31.823 -0.261 0.000 0.993 83 V HN 0.516 nan 8.190 nan 0.000 0.475 84 D N 3.834 124.048 120.400 -0.310 0.000 2.446 84 D HA 0.646 -17.721 4.640 -38.345 0.000 0.251 84 D C 0.116 176.217 176.300 -0.332 0.000 1.137 84 D CA 0.621 54.446 54.000 -0.292 0.000 0.890 84 D CB 0.955 41.573 40.800 -0.304 0.000 1.071 84 D HN 0.808 nan 8.370 nan 0.000 0.528 85 G N 1.519 110.119 108.800 -0.332 0.000 2.351 85 G HA2 0.184 -18.863 3.960 -38.345 0.000 0.279 85 G HA3 0.184 -18.863 3.960 -38.345 0.000 0.279 85 G C -1.473 173.199 174.900 -0.380 0.000 1.297 85 G CA -0.984 43.897 45.100 -0.364 0.000 0.886 85 G HN 0.201 nan 8.290 nan 0.000 0.493 86 F N 0.775 120.828 119.950 0.171 0.000 2.420 86 F HA 0.595 -17.881 4.527 -38.339 0.000 0.342 86 F C 0.945 176.712 175.800 -0.055 0.000 1.113 86 F CA -0.834 57.169 58.000 0.004 0.000 1.059 86 F CB 1.576 40.532 39.000 -0.074 0.000 1.128 86 F HN 0.162 nan 8.300 nan 0.000 0.475 87 L N 3.125 124.385 121.223 0.062 0.000 2.418 87 L HA 0.030 -18.637 4.340 -38.345 0.000 0.274 87 L C 0.789 177.648 176.870 -0.018 0.000 1.135 87 L CA -0.445 54.364 54.840 -0.051 0.000 0.870 87 L CB 0.484 42.459 42.059 -0.141 0.000 1.154 87 L HN 0.935 nan 8.230 nan 0.000 0.462 88 c N 0.479 119.072 118.600 -0.010 0.000 2.419 88 c HA -0.155 -18.592 4.570 -38.345 0.000 0.281 88 c C 2.802 176.885 174.090 -0.011 0.000 1.336 88 c CA 1.173 57.491 56.329 -0.017 0.000 1.770 88 c CB -0.942 41.578 42.510 0.018 0.000 1.929 88 c HN 1.042 nan 8.230 nan 0.000 0.509 89 S N -0.944 114.756 115.700 -0.001 0.000 2.469 89 S HA -0.142 -18.679 4.470 -38.345 0.000 0.238 89 S C 1.262 175.854 174.600 -0.014 0.000 0.998 89 S CA 1.555 59.754 58.200 -0.002 0.000 0.957 89 S CB -0.767 62.437 63.200 0.007 0.000 0.764 89 S HN 0.711 nan 8.310 nan 0.000 0.514 90 c N 0.317 118.904 118.600 -0.021 0.000 2.697 90 c HA 0.391 -18.046 4.570 -38.345 0.000 0.267 90 c C 1.604 175.667 174.090 -0.045 0.000 1.278 90 c CA -0.636 55.677 56.329 -0.027 0.000 1.708 90 c CB -1.613 40.886 42.510 -0.019 0.000 1.860 90 c HN 0.692 nan 8.230 nan 0.000 0.589 91 c N 0.507 119.076 118.600 -0.051 0.000 2.994 91 c HA 0.494 -17.943 4.570 -38.345 0.000 0.284 91 c C 1.861 175.947 174.090 -0.006 0.000 1.404 91 c CA 0.434 56.719 56.329 -0.072 0.000 1.775 91 c CB -1.352 41.051 42.510 -0.178 0.000 2.458 91 c HN 0.768 nan 8.230 nan 0.000 0.593 92 G N 0.680 109.477 108.800 -0.004 0.000 2.176 92 G HA2 -0.058 -19.105 3.960 -38.345 0.000 0.232 92 G HA3 -0.058 -19.105 3.960 -38.345 0.000 0.232 92 G C 0.358 175.265 174.900 0.012 0.000 0.986 92 G CA 0.151 45.255 45.100 0.007 0.000 0.643 92 G HN 0.777 nan 8.290 nan 0.000 0.522 93 G N -1.043 107.765 108.800 0.013 0.000 2.857 93 G HA2 0.915 -18.132 3.960 -38.345 0.000 0.217 93 G HA3 0.915 -18.132 3.960 -38.345 0.000 0.217 93 G C 0.202 175.105 174.900 0.006 0.000 1.357 93 G CA 0.920 46.029 45.100 0.014 0.000 1.033 93 G HN 1.439 nan 8.290 nan 0.000 0.571 94 T N -4.856 109.704 114.554 0.010 0.000 2.742 94 T HA 0.451 -18.206 4.350 -38.345 0.000 0.282 94 T C 1.554 176.268 174.700 0.024 0.000 1.025 94 T CA 0.731 62.836 62.100 0.007 0.000 1.020 94 T CB 0.984 69.852 68.868 -0.001 0.000 1.317 94 T HN 0.851 nan 8.240 nan 0.000 0.538 95 T N -1.413 113.160 114.554 0.031 0.000 2.929 95 T HA -0.043 -18.700 4.350 -38.345 0.000 0.271 95 T C 1.530 176.256 174.700 0.045 0.000 1.085 95 T CA 1.729 63.869 62.100 0.066 0.000 1.125 95 T CB -1.064 67.851 68.868 0.078 0.000 0.874 95 T HN 1.016 nan 8.240 nan 0.000 0.494 96 T N -0.731 113.834 114.554 0.018 0.000 3.145 96 T HA 0.351 -18.306 4.350 -38.345 0.000 0.281 96 T C 0.315 175.012 174.700 -0.004 0.000 1.003 96 T CA -0.047 62.054 62.100 0.002 0.000 0.901 96 T CB 0.152 69.013 68.868 -0.012 0.000 1.112 96 T HN 0.596 nan 8.240 nan 0.000 0.535 97 T N -0.628 113.930 114.554 0.007 0.000 2.921 97 T HA 0.582 -18.075 4.350 -38.345 0.000 0.297 97 T C -0.127 174.584 174.700 0.019 0.000 1.013 97 T CA -0.678 61.425 62.100 0.004 0.000 0.990 97 T CB 0.756 69.624 68.868 -0.000 0.000 1.023 97 T HN 0.220 nan 8.240 nan 0.000 0.447 98 c N 4.377 122.990 118.600 0.022 0.000 2.652 98 c HA 0.435 -18.002 4.570 -38.345 0.000 0.412 98 c C -1.735 172.379 174.090 0.039 0.000 1.294 98 c CA -0.571 55.783 56.329 0.042 0.000 2.127 98 c CB -0.269 42.266 42.510 0.042 0.000 2.691 98 c HN 0.718 nan 8.230 nan 0.000 0.615 99 P HA 0.115 nan 4.420 nan 0.000 0.267 99 P C -2.494 174.816 177.300 0.016 0.000 1.201 99 P CA -0.524 62.612 63.100 0.061 0.000 0.775 99 P CB -0.294 31.499 31.700 0.156 0.000 0.854 100 P HA 0.028 nan 4.420 nan 0.000 0.262 100 P C 0.930 178.198 177.300 -0.054 0.000 1.182 100 P CA 1.448 64.534 63.100 -0.023 0.000 0.761 100 P CB -0.024 31.663 31.700 -0.021 0.000 0.795 101 G N 1.773 110.541 108.800 -0.053 0.000 2.159 101 G HA2 -0.210 -19.257 3.960 -38.345 0.000 0.256 101 G HA3 -0.210 -19.257 3.960 -38.345 0.000 0.256 101 G C 0.177 175.015 174.900 -0.104 0.000 0.977 101 G CA 0.290 45.345 45.100 -0.074 0.000 0.652 101 G HN 0.813 nan 8.290 nan 0.000 0.531 102 S N -0.655 114.989 115.700 -0.095 0.000 2.537 102 S HA 0.802 -17.735 4.470 -38.345 0.000 0.301 102 S C -0.318 174.273 174.600 -0.014 0.000 1.092 102 S CA 0.099 58.247 58.200 -0.085 0.000 1.048 102 S CB 2.520 65.660 63.200 -0.099 0.000 1.053 102 S HN 0.533 nan 8.310 nan 0.000 0.501 103 T N 4.017 118.576 114.554 0.008 0.000 2.794 103 T HA 0.545 -18.112 4.350 -38.345 0.000 0.280 103 T C -2.761 171.974 174.700 0.058 0.000 0.987 103 T CA -1.313 60.803 62.100 0.028 0.000 0.993 103 T CB 1.285 70.171 68.868 0.030 0.000 0.939 103 T HN 0.454 nan 8.240 nan 0.000 0.449 104 P HA 0.136 nan 4.420 nan 0.000 0.269 104 P C -0.199 177.171 177.300 0.116 0.000 1.209 104 P CA -0.424 62.717 63.100 0.069 0.000 0.776 104 P CB 0.336 32.036 31.700 0.000 0.000 0.876 105 S N 3.129 118.946 115.700 0.196 0.000 2.565 105 S HA 0.270 -18.267 4.470 -38.345 0.000 0.276 105 S C -1.531 173.239 174.600 0.284 0.000 1.326 105 S CA -0.949 57.400 58.200 0.249 0.000 1.045 105 S CB 0.431 63.818 63.200 0.311 0.000 0.918 105 S HN 0.370 nan 8.310 nan 0.000 0.505 106 P HA 0.147 nan 4.420 nan 0.000 0.236 106 P C 0.414 177.854 177.300 0.232 0.000 1.177 106 P CA 0.398 63.614 63.100 0.193 0.000 0.773 106 P CB -0.259 31.523 31.700 0.137 0.000 0.878 107 I N -3.211 117.491 120.570 0.221 0.000 3.002 107 I HA 0.755 -18.082 4.170 -38.345 0.000 0.310 107 I C -0.448 175.569 176.117 -0.165 0.000 1.087 107 I CA -1.204 60.144 61.300 0.080 0.000 1.017 107 I CB 2.430 40.588 38.000 0.263 0.000 1.226 107 I HN -0.185 nan 8.210 nan 0.000 0.443 111 G N 2.274 111.223 108.800 0.248 0.000 2.569 111 G HA2 0.733 -18.314 3.960 -38.345 0.000 0.300 111 G HA3 0.733 -18.314 3.960 -38.345 0.000 0.300 111 G C -1.276 173.727 174.900 0.173 0.000 1.269 111 G CA -0.443 44.823 45.100 0.277 0.000 0.959 111 G HN 0.416 nan 8.290 nan 0.000 0.478 112 T N 0.392 115.041 114.554 0.159 0.000 2.788 112 T HA 0.467 -18.190 4.350 -38.345 0.000 0.296 112 T C -0.590 174.228 174.700 0.197 0.000 1.009 112 T CA -0.128 62.064 62.100 0.153 0.000 0.949 112 T CB 0.329 69.263 68.868 0.110 0.000 0.946 112 T HN 0.576 nan 8.240 nan 0.000 0.453 113 c N 2.852 121.615 118.600 0.272 0.000 2.507 113 c HA 0.497 -17.940 4.570 -38.345 0.000 0.319 113 c C 0.174 174.527 174.090 0.438 0.000 1.208 113 c CA -1.048 55.492 56.329 0.352 0.000 1.619 113 c CB 0.390 43.114 42.510 0.357 0.000 2.230 113 c HN 0.966 nan 8.230 nan 0.000 0.492 114 H N 2.580 121.792 119.070 0.236 0.000 2.690 114 H HA 0.258 -18.194 4.556 -38.347 0.000 0.314 114 H C 0.217 175.488 175.328 -0.095 0.000 1.069 114 H CA 0.509 56.605 56.048 0.080 0.000 1.436 114 H CB 0.512 30.286 29.762 0.019 0.000 1.462 114 H HN 0.656 nan 8.280 nan 0.000 0.511 115 N N 6.554 124.697 118.700 -0.929 0.000 2.408 115 N HA 0.073 -18.194 4.740 -38.345 0.000 0.257 115 N C -1.977 172.855 175.510 -1.130 0.000 1.064 115 N CA -1.994 50.163 53.050 -1.488 0.000 0.952 115 N CB 1.406 39.113 38.487 -1.300 0.000 1.093 115 N HN 0.515 nan 8.380 nan 0.000 0.490 116 P HA -0.057 nan 4.420 nan 0.000 0.233 116 P C 0.536 177.504 177.300 -0.554 0.000 1.167 116 P CA 1.001 63.750 63.100 -0.585 0.000 0.770 116 P CB 0.378 31.779 31.700 -0.499 0.000 0.837 117 H N 1.072 119.925 119.070 -0.361 0.000 2.344 117 H HA -0.018 -18.470 4.556 -38.346 0.000 0.307 117 H C 1.373 176.590 175.328 -0.185 0.000 1.057 117 H CA 1.766 57.681 56.048 -0.221 0.000 1.373 117 H CB -0.541 29.094 29.762 -0.211 0.000 1.421 117 H HN 0.301 nan 8.280 nan 0.000 0.532 118 D N -0.796 119.541 120.400 -0.105 0.000 2.349 118 D HA 0.087 -18.281 4.640 -38.345 0.000 0.214 118 D C 1.539 177.772 176.300 -0.110 0.000 1.063 118 D CA 0.651 54.608 54.000 -0.073 0.000 0.847 118 D CB -0.014 40.774 40.800 -0.020 0.000 0.933 118 D HN 0.423 nan 8.370 nan 0.000 0.513 119 G N 0.319 108.986 108.800 -0.222 0.000 2.155 119 G HA2 -0.336 -19.383 3.960 -38.345 0.000 0.257 119 G HA3 -0.336 -19.383 3.960 -38.345 0.000 0.257 119 G C 0.100 174.925 174.900 -0.124 0.000 0.983 119 G CA 0.525 45.533 45.100 -0.154 0.000 0.676 119 G HN 0.494 nan 8.290 nan 0.000 0.528 120 K N 0.232 120.496 120.400 -0.227 0.000 2.118 120 K HA 0.522 -18.165 4.320 -38.345 0.000 0.254 120 K C -0.857 175.614 176.600 -0.214 0.000 0.961 120 K CA -0.955 55.214 56.287 -0.196 0.000 0.876 120 K CB 0.963 33.296 32.500 -0.279 0.000 1.077 120 K HN 0.031 nan 8.250 nan 0.000 0.440 121 D N 1.040 121.348 120.400 -0.154 0.000 2.210 121 D HA 0.242 -18.125 4.640 -38.345 0.000 0.249 121 D C -0.993 175.190 176.300 -0.195 0.000 1.078 121 D CA 0.101 54.084 54.000 -0.028 0.000 0.875 121 D CB 0.593 41.422 40.800 0.048 0.000 1.175 121 D HN 0.233 nan 8.370 nan 0.000 0.440 122 Y N 0.385 120.762 120.300 0.128 0.000 2.499 122 Y HA 0.395 -18.065 4.550 -38.349 0.000 0.347 122 Y C 0.078 176.048 175.900 0.117 0.000 0.987 122 Y CA -0.992 57.196 58.100 0.146 0.000 1.044 122 Y CB 1.342 39.967 38.460 0.275 0.000 1.245 122 Y HN 0.103 nan 8.280 nan 0.000 0.461 123 L N 4.720 126.063 121.223 0.199 0.000 2.319 123 L HA 0.296 -18.371 4.340 -38.345 0.000 0.280 123 L C -0.806 176.092 176.870 0.047 0.000 1.099 123 L CA -0.177 54.721 54.840 0.097 0.000 0.828 123 L CB 0.217 42.306 42.059 0.050 0.000 1.150 123 L HN 0.402 nan 8.230 nan 0.000 0.442 124 I N 2.640 123.175 120.570 -0.058 0.000 2.406 124 I HA 0.241 -18.596 4.170 -38.345 0.000 0.290 124 I C 0.142 175.996 176.117 -0.439 0.000 0.999 124 I CA -0.419 60.708 61.300 -0.288 0.000 1.124 124 I CB 1.784 39.517 38.000 -0.444 0.000 1.289 124 I HN 0.512 nan 8.210 nan 0.000 0.441 125 S N 5.785 121.251 115.700 -0.390 0.000 2.422 125 S HA 0.509 -18.028 4.470 -38.345 0.000 0.308 125 S C -0.824 173.525 174.600 -0.418 0.000 1.097 125 S CA -0.579 57.414 58.200 -0.346 0.000 1.099 125 S CB 0.355 63.469 63.200 -0.143 0.000 0.976 125 S HN 0.379 nan 8.310 nan 0.000 0.471 126 Y N 3.230 123.438 120.300 -0.154 0.000 2.821 126 Y HA 0.240 -18.237 4.550 -38.379 0.000 0.331 126 Y C 1.215 177.045 175.900 -0.116 0.000 1.251 126 Y CA -0.682 57.377 58.100 -0.069 0.000 1.494 126 Y CB -0.180 38.250 38.460 -0.049 0.000 1.493 126 Y HN 0.657 nan 8.280 nan 0.000 0.496 127 H N 1.395 120.507 119.070 0.069 0.000 2.815 127 H HA 0.053 -18.369 4.556 -38.297 0.000 0.350 127 H C -0.318 175.119 175.328 0.182 0.000 1.080 127 H CA 0.198 56.303 56.048 0.096 0.000 1.433 127 H CB 0.955 30.746 29.762 0.048 0.000 1.432 127 H HN 0.505 nan 8.280 nan 0.000 0.592 128 D N 1.056 121.664 120.400 0.347 0.000 2.387 128 D HA 0.215 -18.152 4.640 -38.345 0.000 0.255 128 D C -0.146 176.303 176.300 0.249 0.000 1.081 128 D CA -0.211 53.999 54.000 0.350 0.000 0.994 128 D CB 1.295 42.377 40.800 0.469 0.000 1.127 128 D HN 0.392 nan 8.370 nan 0.000 0.513 129 c N 0.891 119.597 118.600 0.177 0.000 2.382 129 c HA 0.683 -17.755 4.570 -38.345 0.000 0.327 129 c C 0.114 174.269 174.090 0.107 0.000 1.250 129 c CA -0.617 55.788 56.329 0.126 0.000 1.707 129 c CB 0.275 42.856 42.510 0.119 0.000 2.272 129 c HN 0.564 nan 8.230 nan 0.000 0.506 130 c N 0.671 119.329 118.600 0.097 0.000 2.971 130 c HA 0.892 -17.545 4.570 -38.345 0.000 0.310 130 c C 1.057 175.164 174.090 0.029 0.000 1.285 130 c CA 0.421 56.806 56.329 0.093 0.000 1.593 130 c CB 0.943 43.532 42.510 0.132 0.000 2.076 130 c HN 1.298 nan 8.230 nan 0.000 0.472 131 G N 1.299 110.115 108.800 0.027 0.000 2.143 131 G HA2 -0.169 -19.216 3.960 -38.345 0.000 0.249 131 G HA3 -0.169 -19.216 3.960 -38.345 0.000 0.249 131 G C -0.400 174.457 174.900 -0.070 0.000 0.981 131 G CA 0.366 45.461 45.100 -0.009 0.000 0.665 131 G HN 0.747 nan 8.290 nan 0.000 0.528 132 K N 0.323 120.654 120.400 -0.116 0.000 2.477 132 K HA 0.588 -18.099 4.320 -38.345 0.000 0.255 132 K C 0.646 177.221 176.600 -0.042 0.000 0.952 132 K CA -0.259 55.912 56.287 -0.192 0.000 0.826 132 K CB 1.732 33.898 32.500 -0.558 0.000 1.331 132 K HN 0.255 nan 8.250 nan 0.000 0.437 133 T N -1.055 113.499 114.554 0.000 0.000 2.748 133 T HA 0.289 -18.368 4.350 -38.345 0.000 0.304 133 T C 0.558 175.336 174.700 0.129 0.000 1.041 133 T CA -0.856 61.282 62.100 0.064 0.000 1.033 133 T CB 0.672 69.558 68.868 0.031 0.000 0.995 133 T HN 0.605 nan 8.240 nan 0.000 0.536 134 A N 0.272 123.139 122.820 0.078 0.000 2.566 134 A HA 0.166 -18.521 4.320 -38.345 0.000 0.245 134 A C 1.863 179.277 177.584 -0.284 0.000 1.056 134 A CA -0.091 51.937 52.037 -0.014 0.000 0.757 134 A CB -0.843 18.216 19.000 0.099 0.000 0.979 134 A HN 1.187 nan 8.150 nan 0.000 0.508 135 c N 2.511 120.752 118.600 -0.597 0.000 2.429 135 c HA 0.222 -18.215 4.570 -38.345 0.000 0.277 135 c C 2.244 175.865 174.090 -0.781 0.000 1.262 135 c CA 1.660 57.590 56.329 -0.664 0.000 1.733 135 c CB -1.541 40.495 42.510 -0.789 0.000 2.010 135 c HN 2.174 nan 8.230 nan 0.000 0.483 136 G N 0.299 108.126 108.800 -1.621 0.000 2.179 136 G HA2 -0.235 -19.282 3.960 -38.345 0.000 0.260 136 G HA3 -0.235 -19.282 3.960 -38.345 0.000 0.260 136 G C 0.139 174.716 174.900 -0.538 0.000 0.977 136 G CA 0.489 44.917 45.100 -1.120 0.000 0.641 136 G HN 0.712 nan 8.290 nan 0.000 0.533 137 R N -1.323 118.927 120.500 -0.417 0.000 2.532 137 R HA 0.606 -18.061 4.340 -38.345 0.000 0.295 137 R C 0.910 177.268 176.300 0.096 0.000 0.968 137 R CA -0.066 55.979 56.100 -0.092 0.000 0.916 137 R CB 1.188 31.424 30.300 -0.108 0.000 1.124 137 R HN 0.652 nan 8.270 nan 0.000 0.463 138 c N 1.952 120.612 118.600 0.101 0.000 3.896 138 c HA -0.139 -18.576 4.570 -38.345 0.000 0.300 138 c C 0.590 174.776 174.090 0.162 0.000 1.322 138 c CA 0.375 56.765 56.329 0.101 0.000 2.130 138 c CB -2.408 40.130 42.510 0.046 0.000 1.363 138 c HN 0.797 nan 8.230 nan 0.000 0.642 139 Q N -0.159 119.772 119.800 0.218 0.000 2.313 139 Q HA 0.437 -18.230 4.340 -38.345 0.000 0.266 139 Q C 0.042 176.032 176.000 -0.017 0.000 0.989 139 Q CA 0.366 56.222 55.803 0.088 0.000 0.890 139 Q CB 0.489 29.286 28.738 0.099 0.000 1.200 139 Q HN 0.816 nan 8.270 nan 0.000 0.396 140 c N 3.427 121.968 118.600 -0.097 0.000 2.707 140 c HA 0.514 -17.923 4.570 -38.345 0.000 0.313 140 c C -0.021 173.988 174.090 -0.135 0.000 1.209 140 c CA -0.822 55.454 56.329 -0.089 0.000 1.635 140 c CB 1.540 44.000 42.510 -0.085 0.000 2.206 140 c HN 0.970 nan 8.230 nan 0.000 0.485 141 N N 0.573 119.211 118.700 -0.104 0.000 2.673 141 N HA 0.227 -18.040 4.740 -38.345 0.000 0.265 141 N C -0.896 174.559 175.510 -0.093 0.000 1.709 141 N CA 0.068 53.046 53.050 -0.121 0.000 0.792 141 N CB 0.571 38.993 38.487 -0.108 0.000 1.286 141 N HN 0.742 nan 8.380 nan 0.000 0.506 142 T N 0.264 114.760 114.554 -0.097 0.000 2.928 142 T HA 0.361 -18.296 4.350 -38.345 0.000 0.284 142 T C 0.510 175.158 174.700 -0.087 0.000 1.008 142 T CA -0.357 61.705 62.100 -0.063 0.000 1.057 142 T CB 1.694 70.547 68.868 -0.024 0.000 1.018 142 T HN 0.124 nan 8.240 nan 0.000 0.493 143 Q N 0.593 120.364 119.800 -0.048 0.000 2.055 143 Q HA 0.151 -18.517 4.340 -38.345 0.000 0.226 143 Q C -0.176 175.817 176.000 -0.011 0.000 0.805 143 Q CA -0.118 55.658 55.803 -0.045 0.000 1.072 143 Q CB 0.680 29.396 28.738 -0.037 0.000 1.219 143 Q HN 0.618 nan 8.270 nan 0.000 0.451 144 T N 1.757 116.316 114.554 0.008 0.000 2.829 144 T HA 0.081 -18.576 4.350 -38.345 0.000 0.293 144 T C 0.778 175.505 174.700 0.044 0.000 0.970 144 T CA 0.365 62.486 62.100 0.035 0.000 1.168 144 T CB 0.179 69.085 68.868 0.064 0.000 0.911 144 T HN 0.352 nan 8.240 nan 0.000 0.535 145 R N -0.020 120.505 120.500 0.040 0.000 3.989 145 R HA -0.145 -18.812 4.340 -38.345 0.000 0.377 145 R C 0.337 176.662 176.300 0.043 0.000 1.158 145 R CA 0.792 56.920 56.100 0.047 0.000 1.035 145 R CB -0.829 29.509 30.300 0.063 0.000 1.557 145 R HN 0.654 nan 8.270 nan 0.000 0.551 146 E N 1.712 121.927 120.200 0.026 0.000 2.354 146 E HA 0.142 -18.515 4.350 -38.345 0.000 0.269 146 E C -0.245 176.370 176.600 0.024 0.000 1.036 146 E CA 0.265 56.678 56.400 0.022 0.000 0.876 146 E CB 0.631 30.325 29.700 -0.010 0.000 1.009 146 E HN 0.052 nan 8.360 nan 0.000 0.416 147 R N 3.352 123.868 120.500 0.027 0.000 2.867 147 R HA 0.517 -18.151 4.340 -38.345 0.000 0.268 147 R C -2.290 173.934 176.300 -0.128 0.000 1.014 147 R CA -2.182 53.890 56.100 -0.046 0.000 0.946 147 R CB 0.836 31.105 30.300 -0.052 0.000 1.208 147 R HN 0.409 nan 8.270 nan 0.000 0.477 148 P HA 0.111 nan 4.420 nan 0.000 0.286 148 P C 0.749 177.487 177.300 -0.936 0.000 1.293 148 P CA -0.142 62.531 63.100 -0.711 0.000 0.770 148 P CB 0.341 31.618 31.700 -0.705 0.000 1.206 149 G N -0.726 107.467 108.800 -1.013 0.000 2.559 149 G HA2 -0.217 -19.264 3.960 -38.345 0.000 0.216 149 G HA3 -0.217 -19.264 3.960 -38.345 0.000 0.216 149 G C 0.883 175.720 174.900 -0.105 0.000 1.126 149 G CA 0.451 45.282 45.100 -0.449 0.000 0.778 149 G HN 0.615 nan 8.290 nan 0.000 0.543 150 Y N -0.032 120.236 120.300 -0.054 0.000 2.616 150 Y HA 0.310 -18.138 4.550 -38.331 0.000 0.296 150 Y C 0.754 176.687 175.900 0.055 0.000 1.154 150 Y CA -0.445 57.651 58.100 -0.006 0.000 1.325 150 Y CB -0.143 38.302 38.460 -0.024 0.000 1.007 150 Y HN 0.226 nan 8.280 nan 0.000 0.542 151 E N 0.257 120.422 120.200 -0.059 0.000 3.167 151 E HA 0.114 -18.543 4.350 -38.345 0.000 0.212 151 E C -0.160 176.526 176.600 0.143 0.000 1.143 151 E CA -0.451 56.006 56.400 0.096 0.000 1.002 151 E CB -0.102 29.625 29.700 0.046 0.000 1.315 151 E HN 0.260 nan 8.360 nan 0.000 0.422 152 F N 0.468 120.422 119.950 0.007 0.000 2.171 152 F HA -0.114 -18.445 4.527 -38.097 0.000 0.300 152 F C 1.123 176.914 175.800 -0.015 0.000 1.090 152 F CA 1.211 59.164 58.000 -0.079 0.000 1.293 152 F CB 0.092 38.950 39.000 -0.236 0.000 1.013 152 F HN 0.317 nan 8.300 nan 0.000 0.486 153 F N -0.380 119.703 119.950 0.220 0.000 2.811 153 F HA 0.073 -18.398 4.527 -38.331 0.000 0.301 153 F C 1.458 177.250 175.800 -0.013 0.000 1.151 153 F CA 0.384 58.395 58.000 0.017 0.000 1.412 153 F CB -0.444 38.523 39.000 -0.056 0.000 1.113 153 F HN -0.104 nan 8.300 nan 0.000 0.579 154 L N -1.139 120.179 121.223 0.158 0.000 2.667 154 L HA 0.150 -18.517 4.340 -38.345 0.000 0.232 154 L C -0.122 176.816 176.870 0.114 0.000 1.138 154 L CA -0.099 54.809 54.840 0.113 0.000 0.921 154 L CB -0.303 41.812 42.059 0.095 0.000 1.180 154 L HN 0.040 nan 8.230 nan 0.000 0.487 155 H N 1.068 120.127 119.070 -0.017 0.000 2.459 155 H HA 0.263 -18.191 4.556 -38.349 0.000 0.332 155 H C 0.372 175.684 175.328 -0.027 0.000 1.094 155 H CA -0.859 55.141 56.048 -0.080 0.000 1.224 155 H CB 1.059 30.715 29.762 -0.175 0.000 1.449 155 H HN 0.047 nan 8.280 nan 0.000 0.484 156 N N 2.239 120.650 118.700 -0.481 0.000 2.238 156 N HA 0.028 -18.239 4.740 -38.345 0.000 0.235 156 N C -0.725 174.440 175.510 -0.575 0.000 1.209 156 N CA -0.287 52.526 53.050 -0.395 0.000 0.879 156 N CB 0.371 38.709 38.487 -0.248 0.000 1.136 156 N HN 0.412 nan 8.380 nan 0.000 0.517 157 D N 0.497 120.323 120.400 -0.957 0.000 2.358 157 D HA 0.093 -18.274 4.640 -38.345 0.000 0.224 157 D C 0.353 176.336 176.300 -0.529 0.000 1.123 157 D CA 0.061 53.697 54.000 -0.607 0.000 0.833 157 D CB 0.903 41.491 40.800 -0.354 0.000 0.946 157 D HN 0.329 nan 8.370 nan 0.000 0.505 158 V N -1.814 117.695 119.914 -0.675 0.000 3.046 158 V HA 0.516 -18.371 4.120 -38.345 0.000 0.316 158 V C 0.003 175.681 176.094 -0.694 0.000 1.104 158 V CA -1.287 60.644 62.300 -0.614 0.000 1.006 158 V CB 2.047 33.448 31.823 -0.703 0.000 1.058 158 V HN -0.230 nan 8.190 nan 0.000 0.440 159 N N 1.532 119.914 118.700 -0.529 0.000 2.402 159 N HA 0.220 -18.047 4.740 -38.345 0.000 0.252 159 N C 0.019 175.313 175.510 -0.360 0.000 1.118 159 N CA -0.276 52.543 53.050 -0.386 0.000 0.945 159 N CB 0.255 38.625 38.487 -0.196 0.000 1.147 159 N HN 0.886 nan 8.380 nan 0.000 0.495 160 W N 2.168 123.415 121.300 -0.089 0.000 2.961 160 W HA 0.064 4.548 4.660 -0.293 0.000 0.240 160 W C 1.339 177.907 176.519 0.082 0.000 1.305 160 W CA -0.432 56.903 57.345 -0.018 0.000 1.465 160 W CB 0.188 29.624 29.460 -0.041 0.000 1.135 160 W HN 0.563 nan 8.180 nan 0.000 0.688 161 c N 0.943 119.703 118.600 0.266 0.000 2.576 161 c HA -0.068 -18.505 4.570 -38.345 0.000 0.267 161 c C 2.676 176.865 174.090 0.165 0.000 1.364 161 c CA 0.317 56.790 56.329 0.239 0.000 1.723 161 c CB -1.788 40.876 42.510 0.256 0.000 1.778 161 c HN 0.521 nan 8.230 nan 0.000 0.572 162 M N 0.503 120.172 119.600 0.115 0.000 2.267 162 M HA -0.068 -18.595 4.480 -38.345 0.000 0.263 162 M C 1.685 178.048 176.300 0.104 0.000 1.063 162 M CA 2.396 57.736 55.300 0.068 0.000 1.090 162 M CB -0.406 32.190 32.600 -0.007 0.000 1.392 162 M HN 0.213 nan 8.290 nan 0.000 0.422 163 A N 0.441 123.354 122.820 0.155 0.000 2.390 163 A HA 0.305 -18.382 4.320 -38.345 0.000 0.232 163 A C 0.303 177.964 177.584 0.128 0.000 1.233 163 A CA -0.562 51.562 52.037 0.145 0.000 0.907 163 A CB -0.330 18.782 19.000 0.186 0.000 0.967 163 A HN 0.572 nan 8.150 nan 0.000 0.512 164 N N 0.072 118.849 118.700 0.129 0.000 2.444 164 N HA 0.012 -18.256 4.740 -38.345 0.000 0.255 164 N C 0.847 176.406 175.510 0.081 0.000 1.255 164 N CA 0.125 53.240 53.050 0.109 0.000 0.933 164 N CB 0.732 39.290 38.487 0.117 0.000 1.143 164 N HN 0.493 nan 8.380 nan 0.000 0.453 165 E N 0.794 121.034 120.200 0.067 0.000 2.097 165 E HA -0.198 -18.855 4.350 -38.345 0.000 0.196 165 E C 0.100 176.728 176.600 0.047 0.000 1.000 165 E CA 1.146 57.576 56.400 0.051 0.000 0.804 165 E CB 0.206 29.930 29.700 0.040 0.000 0.740 165 E HN 0.411 nan 8.360 nan 0.000 0.454 166 N N -0.463 118.267 118.700 0.050 0.000 2.442 166 N HA 0.033 -18.234 4.740 -38.345 0.000 0.274 166 N C -0.337 175.215 175.510 0.070 0.000 1.002 166 N CA 0.090 53.170 53.050 0.049 0.000 0.910 166 N CB 1.677 40.184 38.487 0.033 0.000 1.244 166 N HN 0.054 nan 8.380 nan 0.000 0.492 167 S N 1.046 116.791 115.700 0.075 0.000 2.603 167 S HA 0.019 -18.518 4.470 -38.345 0.000 0.220 167 S C 0.519 175.192 174.600 0.122 0.000 0.967 167 S CA -0.161 58.098 58.200 0.098 0.000 0.920 167 S CB -0.331 62.915 63.200 0.077 0.000 0.773 167 S HN 0.468 nan 8.310 nan 0.000 0.529 168 T N 3.757 118.374 114.554 0.105 0.000 2.867 168 T HA 0.209 -18.448 4.350 -38.345 0.000 0.297 168 T C -0.504 174.308 174.700 0.187 0.000 0.989 168 T CA -0.130 62.047 62.100 0.129 0.000 1.159 168 T CB -0.121 68.796 68.868 0.082 0.000 0.928 168 T HN 0.373 nan 8.240 nan 0.000 0.538 169 F N 3.556 123.566 119.950 0.101 0.000 2.438 169 F HA 0.335 -18.141 4.527 -38.338 0.000 0.356 169 F C 0.912 176.841 175.800 0.216 0.000 1.099 169 F CA -0.623 57.458 58.000 0.137 0.000 1.185 169 F CB 0.773 39.830 39.000 0.094 0.000 1.115 169 F HN 0.716 nan 8.300 nan 0.000 0.526 170 H N 4.915 123.543 119.070 -0.736 0.000 2.368 170 H HA 0.296 -18.157 4.556 -38.348 0.000 0.311 170 H C -0.080 174.788 175.328 -0.767 0.000 1.042 170 H CA 1.180 56.887 56.048 -0.568 0.000 1.377 170 H CB 0.427 30.029 29.762 -0.267 0.000 1.473 170 H HN 0.710 nan 8.280 nan 0.000 0.593 171 c N -1.596 116.468 118.600 -0.894 0.000 3.295 171 c HA 0.718 -17.719 4.570 -38.345 0.000 0.341 171 c C -0.800 173.267 174.090 -0.039 0.000 1.418 171 c CA -0.692 55.371 56.329 -0.444 0.000 1.240 171 c CB 1.380 43.709 42.510 -0.302 0.000 1.562 171 c HN 0.404 nan 8.230 nan 0.000 0.457 172 T N 2.047 116.707 114.554 0.176 0.000 2.807 172 T HA 0.737 -17.920 4.350 -38.345 0.000 0.279 172 T C 0.218 175.018 174.700 0.166 0.000 0.993 172 T CA -0.017 62.236 62.100 0.256 0.000 0.970 172 T CB 1.509 70.523 68.868 0.244 0.000 0.950 172 T HN 1.164 nan 8.240 nan 0.000 0.441 173 T N -0.417 114.259 114.554 0.203 0.000 2.936 173 T HA 0.656 -18.001 4.350 -38.345 0.000 0.282 173 T C -0.180 174.651 174.700 0.219 0.000 1.003 173 T CA -0.847 61.355 62.100 0.170 0.000 1.005 173 T CB 1.230 70.179 68.868 0.134 0.000 1.097 173 T HN 0.307 nan 8.240 nan 0.000 0.532 174 S N 1.130 116.921 115.700 0.153 0.000 2.395 174 S HA 0.456 -18.081 4.470 -38.345 0.000 0.207 174 S C -0.591 173.948 174.600 -0.102 0.000 1.454 174 S CA -0.710 57.511 58.200 0.035 0.000 1.211 174 S CB 0.501 63.889 63.200 0.314 0.000 1.093 174 S HN 0.679 nan 8.310 nan 0.000 0.472 175 V N 4.164 123.986 119.914 -0.153 0.000 2.383 175 V HA 0.335 -18.552 4.120 -38.345 0.000 0.275 175 V C 0.137 176.154 176.094 -0.127 0.000 1.036 175 V CA -0.810 61.440 62.300 -0.084 0.000 0.889 175 V CB 1.356 33.187 31.823 0.013 0.000 0.985 175 V HN 0.639 nan 8.190 nan 0.000 0.459 176 L N 6.517 127.680 121.223 -0.100 0.000 2.315 176 L HA 0.267 -18.400 4.340 -38.345 0.000 0.283 176 L C 0.820 177.685 176.870 -0.007 0.000 1.089 176 L CA 0.822 55.620 54.840 -0.070 0.000 0.833 176 L CB 1.385 43.399 42.059 -0.075 0.000 1.170 176 L HN 0.532 nan 8.230 nan 0.000 0.442 177 V N 5.461 125.386 119.914 0.019 0.000 2.374 177 V HA 0.367 -18.520 4.120 -38.345 0.000 0.241 177 V C 1.166 177.309 176.094 0.080 0.000 1.034 177 V CA 1.137 63.458 62.300 0.035 0.000 1.037 177 V CB -0.172 31.661 31.823 0.017 0.000 0.682 177 V HN 1.018 nan 8.190 nan 0.000 0.463 178 G N -1.319 107.573 108.800 0.154 0.000 2.343 178 G HA2 0.249 -18.798 3.960 -38.345 0.000 0.289 178 G HA3 0.249 -18.798 3.960 -38.345 0.000 0.289 178 G C -1.503 173.523 174.900 0.211 0.000 1.295 178 G CA -0.919 44.304 45.100 0.205 0.000 0.869 178 G HN 0.099 nan 8.290 nan 0.000 0.522 179 L N 1.171 122.424 121.223 0.050 0.000 2.461 179 L HA 0.498 -18.169 4.340 -38.345 0.000 0.272 179 L C 1.658 178.458 176.870 -0.116 0.000 1.197 179 L CA 0.042 54.748 54.840 -0.223 0.000 0.836 179 L CB 0.859 42.768 42.059 -0.251 0.000 1.105 179 L HN 1.007 nan 8.230 nan 0.000 0.477 180 A N 0.000 122.733 122.820 -0.146 0.000 2.254 180 A HA 0.000 -18.687 4.320 -38.345 0.000 0.244 180 A CA 0.000 52.001 52.037 -0.060 0.000 0.836 180 A CB 0.000 18.972 19.000 -0.046 0.000 0.831 180 A HN 0.000 nan 8.150 nan 0.000 0.486