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 2agw_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 0.000 176.479 176.600 -0.202 0.000 1.382 71 E CA 0.000 56.367 56.400 -0.055 0.000 0.976 71 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 72 V N 0.392 120.070 119.914 -0.394 0.000 2.913 72 V HA 0.075 -16.941 4.120 -35.227 0.000 0.260 72 V C 1.161 177.238 176.094 -0.028 0.000 1.098 72 V CA 1.699 63.678 62.300 -0.535 0.000 1.121 72 V CB -0.643 30.872 31.823 -0.512 0.000 0.714 72 V HN 0.172 nan 8.190 nan 0.000 0.487 73 N N 0.984 119.676 118.700 -0.013 0.000 2.398 73 N HA 0.131 -16.265 4.740 -35.227 0.000 0.188 73 N C 0.665 176.222 175.510 0.078 0.000 1.122 73 N CA 0.788 53.863 53.050 0.041 0.000 0.866 73 N CB 0.339 38.832 38.487 0.009 0.000 0.970 73 N HN 0.612 nan 8.380 nan 0.000 0.462 74 S N -0.644 115.130 115.700 0.124 0.000 2.508 74 S HA 0.183 -16.483 4.470 -35.227 0.000 0.284 74 S C 1.427 176.175 174.600 0.245 0.000 1.192 74 S CA -0.691 57.597 58.200 0.147 0.000 1.070 74 S CB 0.746 64.025 63.200 0.132 0.000 1.004 74 S HN 0.286 nan 8.310 nan 0.000 0.493 75 c N 2.727 121.427 118.600 0.167 0.000 2.409 75 c HA -0.019 -16.585 4.570 -35.227 0.000 0.284 75 c C 1.734 175.949 174.090 0.208 0.000 1.354 75 c CA 0.395 56.824 56.329 0.167 0.000 1.787 75 c CB -1.145 41.412 42.510 0.079 0.000 1.900 75 c HN 0.816 nan 8.230 nan 0.000 0.520 76 D N -1.115 119.398 120.400 0.189 0.000 2.349 76 D HA 0.022 -16.475 4.640 -35.227 0.000 0.224 76 D C 0.475 176.904 176.300 0.214 0.000 1.029 76 D CA 0.013 54.115 54.000 0.170 0.000 0.879 76 D CB -0.334 40.544 40.800 0.129 0.000 0.906 76 D HN 0.658 nan 8.370 nan 0.000 0.528 77 Y N 2.115 122.473 120.300 0.096 0.000 2.717 77 Y HA -0.150 -16.738 4.550 -35.229 0.000 0.330 77 Y C 1.810 177.676 175.900 -0.056 0.000 1.217 77 Y CA -0.722 57.372 58.100 -0.010 0.000 1.506 77 Y CB 0.573 38.926 38.460 -0.178 0.000 1.268 77 Y HN 0.095 nan 8.280 nan 0.000 0.561 78 W N 6.065 127.022 121.300 -0.572 0.000 2.342 78 W HA -0.205 -16.678 4.660 -35.222 0.000 0.297 78 W C 0.828 177.099 176.519 -0.413 0.000 1.213 78 W CA 1.461 58.556 57.345 -0.417 0.000 1.251 78 W CB -0.546 28.689 29.460 -0.376 0.000 1.136 78 W HN 0.621 nan 8.180 nan 0.000 0.526 79 R N -0.056 119.477 120.500 -1.612 0.000 2.285 79 R HA -0.093 -16.889 4.340 -35.227 0.000 0.213 79 R C 1.037 177.149 176.300 -0.313 0.000 1.068 79 R CA 0.918 56.299 56.100 -1.199 0.000 1.004 79 R CB -0.501 29.013 30.300 -1.309 0.000 0.873 79 R HN 0.265 nan 8.270 nan 0.000 0.467 80 H N -0.390 118.626 119.070 -0.091 0.000 2.537 80 H HA 0.048 -16.534 4.556 -35.229 0.000 0.295 80 H C 1.767 177.127 175.328 0.052 0.000 1.054 80 H CA -0.582 55.528 56.048 0.105 0.000 1.156 80 H CB -0.408 29.421 29.762 0.111 0.000 1.468 80 H HN 0.331 nan 8.280 nan 0.000 0.551 81 c N -0.721 117.987 118.600 0.179 0.000 2.437 81 c HA 0.345 -16.221 4.570 -35.227 0.000 0.283 81 c C 1.838 175.938 174.090 0.018 0.000 1.424 81 c CA 0.445 56.841 56.329 0.112 0.000 1.782 81 c CB -0.807 41.792 42.510 0.148 0.000 1.833 81 c HN 0.481 nan 8.230 nan 0.000 0.532 82 A N 0.112 122.860 122.820 -0.120 0.000 2.610 82 A HA 0.586 -16.230 4.320 -35.227 0.000 0.290 82 A C 0.031 177.160 177.584 -0.759 0.000 1.001 82 A CA -0.073 51.759 52.037 -0.342 0.000 1.004 82 A CB -0.114 18.770 19.000 -0.193 0.000 1.220 82 A HN 0.324 nan 8.150 nan 0.000 0.507 83 V N 1.610 121.161 119.914 -0.605 0.000 2.508 83 V HA 0.232 -16.784 4.120 -35.227 0.000 0.281 83 V C -0.323 175.590 176.094 -0.300 0.000 1.041 83 V CA 0.123 62.138 62.300 -0.474 0.000 1.016 83 V CB 1.157 32.837 31.823 -0.238 0.000 0.984 83 V HN 0.524 nan 8.190 nan 0.000 0.478 84 D N 3.790 124.015 120.400 -0.292 0.000 2.420 84 D HA 0.640 -15.857 4.640 -35.227 0.000 0.255 84 D C 0.044 176.163 176.300 -0.302 0.000 1.185 84 D CA 0.591 54.428 54.000 -0.271 0.000 0.904 84 D CB 0.928 41.560 40.800 -0.279 0.000 1.102 84 D HN 0.824 nan 8.370 nan 0.000 0.534 85 G N 1.398 110.020 108.800 -0.297 0.000 2.345 85 G HA2 0.193 -16.983 3.960 -35.227 0.000 0.285 85 G HA3 0.193 -16.983 3.960 -35.227 0.000 0.285 85 G C -1.458 173.249 174.900 -0.322 0.000 1.297 85 G CA -1.024 43.897 45.100 -0.299 0.000 0.875 85 G HN 0.184 nan 8.290 nan 0.000 0.506 86 F N 0.761 120.810 119.950 0.165 0.000 2.404 86 F HA 0.572 -16.034 4.527 -35.221 0.000 0.345 86 F C 1.030 176.790 175.800 -0.066 0.000 1.110 86 F CA -0.771 57.223 58.000 -0.009 0.000 1.130 86 F CB 1.422 40.364 39.000 -0.096 0.000 1.129 86 F HN 0.157 nan 8.300 nan 0.000 0.500 87 L N 3.336 124.595 121.223 0.060 0.000 2.418 87 L HA 0.020 -16.776 4.340 -35.227 0.000 0.274 87 L C 0.822 177.681 176.870 -0.018 0.000 1.135 87 L CA -0.439 54.369 54.840 -0.052 0.000 0.870 87 L CB 0.450 42.430 42.059 -0.131 0.000 1.154 87 L HN 0.938 nan 8.230 nan 0.000 0.462 88 c N 0.499 119.093 118.600 -0.010 0.000 2.410 88 c HA -0.160 -16.726 4.570 -35.227 0.000 0.281 88 c C 2.801 176.887 174.090 -0.006 0.000 1.318 88 c CA 1.186 57.506 56.329 -0.015 0.000 1.776 88 c CB -0.977 41.545 42.510 0.020 0.000 1.942 88 c HN 1.039 nan 8.230 nan 0.000 0.508 89 S N -0.946 114.757 115.700 0.004 0.000 2.474 89 S HA -0.134 -16.800 4.470 -35.227 0.000 0.235 89 S C 1.237 175.833 174.600 -0.008 0.000 0.997 89 S CA 1.530 59.733 58.200 0.004 0.000 0.949 89 S CB -0.762 62.448 63.200 0.017 0.000 0.766 89 S HN 0.711 nan 8.310 nan 0.000 0.517 90 c N 0.325 118.915 118.600 -0.015 0.000 2.791 90 c HA 0.407 -16.159 4.570 -35.227 0.000 0.270 90 c C 1.516 175.582 174.090 -0.040 0.000 1.257 90 c CA -0.658 55.658 56.329 -0.022 0.000 1.699 90 c CB -1.663 40.838 42.510 -0.015 0.000 1.904 90 c HN 0.694 nan 8.230 nan 0.000 0.603 91 c N 0.500 119.074 118.600 -0.043 0.000 3.115 91 c HA 0.498 -16.069 4.570 -35.227 0.000 0.277 91 c C 1.832 175.929 174.090 0.011 0.000 1.460 91 c CA 0.393 56.688 56.329 -0.056 0.000 1.789 91 c CB -1.313 41.102 42.510 -0.157 0.000 2.674 91 c HN 0.759 nan 8.230 nan 0.000 0.582 92 G N 0.779 109.581 108.800 0.005 0.000 2.175 92 G HA2 -0.060 -17.236 3.960 -35.227 0.000 0.244 92 G HA3 -0.060 -17.236 3.960 -35.227 0.000 0.244 92 G C 0.353 175.263 174.900 0.017 0.000 0.982 92 G CA 0.196 45.304 45.100 0.013 0.000 0.641 92 G HN 0.792 nan 8.290 nan 0.000 0.527 93 G N -1.110 107.701 108.800 0.018 0.000 2.857 93 G HA2 0.922 -16.254 3.960 -35.227 0.000 0.217 93 G HA3 0.922 -16.254 3.960 -35.227 0.000 0.217 93 G C 0.192 175.098 174.900 0.010 0.000 1.357 93 G CA 0.898 46.009 45.100 0.019 0.000 1.033 93 G HN 1.420 nan 8.290 nan 0.000 0.571 94 T N -4.982 109.580 114.554 0.014 0.000 2.742 94 T HA 0.438 -16.348 4.350 -35.227 0.000 0.282 94 T C 1.187 175.905 174.700 0.030 0.000 1.025 94 T CA 0.414 62.521 62.100 0.012 0.000 1.020 94 T CB 1.067 69.936 68.868 0.002 0.000 1.317 94 T HN 0.229 nan 8.240 nan 0.000 0.538 95 T N 1.269 115.845 114.554 0.037 0.000 2.897 95 T HA -0.014 -16.800 4.350 -35.227 0.000 0.271 95 T C 1.500 176.235 174.700 0.059 0.000 1.084 95 T CA 1.944 64.092 62.100 0.079 0.000 1.123 95 T CB -0.629 68.287 68.868 0.081 0.000 0.865 95 T HN 0.973 nan 8.240 nan 0.000 0.496 96 T N -0.437 114.132 114.554 0.025 0.000 3.275 96 T HA 0.326 -16.460 4.350 -35.227 0.000 0.298 96 T C 0.149 174.846 174.700 -0.004 0.000 0.988 96 T CA -0.411 61.692 62.100 0.005 0.000 0.936 96 T CB 0.194 69.054 68.868 -0.013 0.000 1.159 96 T HN 0.373 nan 8.240 nan 0.000 0.519 97 T N -0.903 113.656 114.554 0.008 0.000 2.933 97 T HA 0.581 -16.206 4.350 -35.227 0.000 0.305 97 T C -0.259 174.453 174.700 0.020 0.000 1.092 97 T CA -0.673 61.429 62.100 0.004 0.000 1.008 97 T CB 0.845 69.712 68.868 -0.001 0.000 1.102 97 T HN 0.222 nan 8.240 nan 0.000 0.469 98 c N 3.828 122.442 118.600 0.022 0.000 2.605 98 c HA 0.502 -16.064 4.570 -35.227 0.000 0.404 98 c C -1.797 172.316 174.090 0.038 0.000 1.284 98 c CA -0.615 55.739 56.329 0.043 0.000 2.199 98 c CB -0.160 42.375 42.510 0.041 0.000 2.647 98 c HN 0.720 nan 8.230 nan 0.000 0.604 99 P HA 0.137 nan 4.420 nan 0.000 0.268 99 P C -2.500 174.802 177.300 0.004 0.000 1.208 99 P CA -0.592 62.540 63.100 0.053 0.000 0.777 99 P CB -0.290 31.497 31.700 0.144 0.000 0.875 100 P HA 0.006 nan 4.420 nan 0.000 0.262 100 P C 0.932 178.194 177.300 -0.064 0.000 1.182 100 P CA 1.531 64.612 63.100 -0.031 0.000 0.761 100 P CB -0.097 31.587 31.700 -0.027 0.000 0.795 101 G N 1.795 110.559 108.800 -0.059 0.000 2.159 101 G HA2 -0.202 -17.379 3.960 -35.227 0.000 0.256 101 G HA3 -0.202 -17.379 3.960 -35.227 0.000 0.256 101 G C 0.147 174.984 174.900 -0.105 0.000 0.977 101 G CA 0.258 45.312 45.100 -0.077 0.000 0.652 101 G HN 0.827 nan 8.290 nan 0.000 0.531 102 S N -0.697 114.946 115.700 -0.095 0.000 2.532 102 S HA 0.808 -15.858 4.470 -35.227 0.000 0.301 102 S C -0.352 174.240 174.600 -0.013 0.000 1.083 102 S CA 0.062 58.214 58.200 -0.079 0.000 1.025 102 S CB 2.591 65.728 63.200 -0.104 0.000 1.056 102 S HN 0.514 nan 8.310 nan 0.000 0.494 103 T N 4.192 118.753 114.554 0.012 0.000 2.794 103 T HA 0.575 -16.212 4.350 -35.227 0.000 0.280 103 T C -2.787 171.951 174.700 0.063 0.000 0.987 103 T CA -1.389 60.729 62.100 0.031 0.000 0.993 103 T CB 1.350 70.238 68.868 0.033 0.000 0.939 103 T HN 0.498 nan 8.240 nan 0.000 0.449 104 P HA 0.160 nan 4.420 nan 0.000 0.271 104 P C -0.196 177.186 177.300 0.137 0.000 1.216 104 P CA -0.514 62.637 63.100 0.083 0.000 0.776 104 P CB 0.292 31.996 31.700 0.006 0.000 0.881 105 S N 3.346 119.182 115.700 0.226 0.000 2.549 105 S HA 0.209 -16.458 4.470 -35.227 0.000 0.279 105 S C -1.453 173.340 174.600 0.321 0.000 1.321 105 S CA -0.853 57.510 58.200 0.271 0.000 1.054 105 S CB 0.168 63.562 63.200 0.323 0.000 0.899 105 S HN 0.371 nan 8.310 nan 0.000 0.497 106 P HA 0.074 nan 4.420 nan 0.000 0.222 106 P C 0.607 178.047 177.300 0.232 0.000 1.153 106 P CA 0.602 63.825 63.100 0.206 0.000 0.798 106 P CB -0.259 31.526 31.700 0.141 0.000 0.796 107 I N -2.737 117.958 120.570 0.209 0.000 2.863 107 I HA 0.695 -16.271 4.170 -35.227 0.000 0.311 107 I C -0.112 175.923 176.117 -0.135 0.000 1.026 107 I CA -1.113 60.243 61.300 0.094 0.000 1.077 107 I CB 2.164 40.343 38.000 0.299 0.000 1.262 107 I HN -0.152 nan 8.210 nan 0.000 0.461 111 G N 2.400 111.340 108.800 0.233 0.000 2.473 111 G HA2 0.716 -16.460 3.960 -35.227 0.000 0.321 111 G HA3 0.716 -16.460 3.960 -35.227 0.000 0.321 111 G C -1.115 173.884 174.900 0.164 0.000 1.200 111 G CA -0.411 44.846 45.100 0.262 0.000 0.963 111 G HN 0.429 nan 8.290 nan 0.000 0.483 112 T N 0.618 115.262 114.554 0.150 0.000 2.788 112 T HA 0.442 -16.344 4.350 -35.227 0.000 0.296 112 T C -0.468 174.348 174.700 0.192 0.000 1.009 112 T CA -0.150 62.038 62.100 0.147 0.000 0.949 112 T CB 0.353 69.283 68.868 0.104 0.000 0.946 112 T HN 0.564 nan 8.240 nan 0.000 0.453 113 c N 2.676 121.438 118.600 0.270 0.000 2.493 113 c HA 0.502 -16.064 4.570 -35.227 0.000 0.326 113 c C 0.244 174.596 174.090 0.437 0.000 1.200 113 c CA -1.001 55.539 56.329 0.353 0.000 1.739 113 c CB 0.398 43.127 42.510 0.366 0.000 2.300 113 c HN 0.964 nan 8.230 nan 0.000 0.500 114 H N 2.461 121.673 119.070 0.236 0.000 2.668 114 H HA 0.256 -16.325 4.556 -35.229 0.000 0.303 114 H C 0.236 175.465 175.328 -0.165 0.000 1.074 114 H CA 0.339 56.423 56.048 0.061 0.000 1.406 114 H CB 0.416 30.182 29.762 0.008 0.000 1.442 114 H HN 0.639 nan 8.280 nan 0.000 0.482 115 N N 6.555 124.723 118.700 -0.887 0.000 2.420 115 N HA 0.041 -16.355 4.740 -35.227 0.000 0.262 115 N C -1.940 172.861 175.510 -1.181 0.000 1.144 115 N CA -1.904 50.196 53.050 -1.582 0.000 0.952 115 N CB 1.296 39.041 38.487 -1.236 0.000 1.081 115 N HN 0.520 nan 8.380 nan 0.000 0.480 116 P HA -0.029 nan 4.420 nan 0.000 0.241 116 P C 0.436 177.372 177.300 -0.607 0.000 1.191 116 P CA 0.920 63.629 63.100 -0.652 0.000 0.771 116 P CB 0.342 31.716 31.700 -0.543 0.000 0.929 117 H N 0.983 119.823 119.070 -0.383 0.000 2.361 117 H HA -0.005 -16.585 4.556 -35.227 0.000 0.308 117 H C 1.325 176.541 175.328 -0.186 0.000 1.053 117 H CA 1.706 57.616 56.048 -0.230 0.000 1.377 117 H CB -0.542 29.096 29.762 -0.207 0.000 1.434 117 H HN 0.293 nan 8.280 nan 0.000 0.548 118 D N -0.826 119.507 120.400 -0.111 0.000 2.360 118 D HA 0.098 -16.398 4.640 -35.227 0.000 0.210 118 D C 1.538 177.767 176.300 -0.118 0.000 1.047 118 D CA 0.663 54.619 54.000 -0.074 0.000 0.854 118 D CB 0.074 40.868 40.800 -0.010 0.000 0.936 118 D HN 0.420 nan 8.370 nan 0.000 0.514 119 G N 0.187 108.833 108.800 -0.256 0.000 2.148 119 G HA2 -0.317 -17.493 3.960 -35.227 0.000 0.254 119 G HA3 -0.317 -17.493 3.960 -35.227 0.000 0.254 119 G C 0.075 174.883 174.900 -0.155 0.000 0.981 119 G CA 0.430 45.407 45.100 -0.206 0.000 0.670 119 G HN 0.493 nan 8.290 nan 0.000 0.528 120 K N 0.153 120.416 120.400 -0.228 0.000 2.156 120 K HA 0.522 -16.294 4.320 -35.227 0.000 0.250 120 K C -0.982 175.531 176.600 -0.146 0.000 0.955 120 K CA -1.004 55.192 56.287 -0.152 0.000 0.855 120 K CB 1.060 33.439 32.500 -0.202 0.000 1.101 120 K HN 0.024 nan 8.250 nan 0.000 0.434 121 D N 1.054 121.394 120.400 -0.100 0.000 2.256 121 D HA 0.231 -16.265 4.640 -35.227 0.000 0.250 121 D C -0.992 175.230 176.300 -0.129 0.000 1.093 121 D CA 0.165 54.177 54.000 0.020 0.000 0.882 121 D CB 0.536 41.370 40.800 0.057 0.000 1.185 121 D HN 0.222 nan 8.370 nan 0.000 0.437 122 Y N 0.416 120.797 120.300 0.135 0.000 2.485 122 Y HA 0.404 -16.184 4.550 -35.231 0.000 0.345 122 Y C 0.091 176.057 175.900 0.109 0.000 0.998 122 Y CA -1.017 57.169 58.100 0.143 0.000 1.059 122 Y CB 1.265 39.882 38.460 0.262 0.000 1.234 122 Y HN 0.093 nan 8.280 nan 0.000 0.461 123 L N 4.682 126.021 121.223 0.193 0.000 2.319 123 L HA 0.311 -16.485 4.340 -35.227 0.000 0.280 123 L C -0.840 176.050 176.870 0.033 0.000 1.099 123 L CA -0.240 54.655 54.840 0.091 0.000 0.828 123 L CB 0.224 42.308 42.059 0.041 0.000 1.150 123 L HN 0.381 nan 8.230 nan 0.000 0.442 124 I N 2.547 123.073 120.570 -0.073 0.000 2.389 124 I HA 0.206 -16.761 4.170 -35.227 0.000 0.288 124 I C 0.161 175.993 176.117 -0.475 0.000 0.999 124 I CA -0.182 60.934 61.300 -0.307 0.000 1.129 124 I CB 1.584 39.311 38.000 -0.455 0.000 1.288 124 I HN 0.451 nan 8.210 nan 0.000 0.444 125 S N 6.417 121.881 115.700 -0.393 0.000 2.438 125 S HA 0.459 -16.207 4.470 -35.227 0.000 0.293 125 S C -0.851 173.504 174.600 -0.408 0.000 1.141 125 S CA -0.273 57.732 58.200 -0.325 0.000 1.080 125 S CB 0.045 63.190 63.200 -0.093 0.000 0.978 125 S HN 0.316 nan 8.310 nan 0.000 0.479 126 Y N 5.273 125.485 120.300 -0.147 0.000 2.751 126 Y HA 0.274 -16.332 4.550 -35.260 0.000 0.333 126 Y C 0.979 176.804 175.900 -0.124 0.000 1.122 126 Y CA -0.670 57.388 58.100 -0.071 0.000 1.367 126 Y CB 0.183 38.609 38.460 -0.055 0.000 1.242 126 Y HN 0.592 nan 8.280 nan 0.000 0.505 127 H N 2.445 121.575 119.070 0.099 0.000 2.620 127 H HA 0.114 -16.434 4.556 -35.174 0.000 0.313 127 H C -0.408 175.038 175.328 0.197 0.000 1.075 127 H CA -0.417 55.702 56.048 0.119 0.000 1.397 127 H CB 1.046 30.847 29.762 0.064 0.000 1.446 127 H HN 0.575 nan 8.280 nan 0.000 0.493 128 D N 1.812 122.430 120.400 0.363 0.000 2.329 128 D HA 0.113 -16.384 4.640 -35.227 0.000 0.246 128 D C -0.011 176.447 176.300 0.263 0.000 1.111 128 D CA -0.068 54.156 54.000 0.375 0.000 0.941 128 D CB 1.172 42.279 40.800 0.512 0.000 1.169 128 D HN 0.405 nan 8.370 nan 0.000 0.441 129 c N 1.367 120.071 118.600 0.173 0.000 2.351 129 c HA 0.596 -15.970 4.570 -35.227 0.000 0.326 129 c C 0.210 174.360 174.090 0.101 0.000 1.272 129 c CA -0.681 55.721 56.329 0.121 0.000 1.650 129 c CB 0.120 42.696 42.510 0.110 0.000 2.257 129 c HN 0.553 nan 8.230 nan 0.000 0.505 130 c N 1.005 119.663 118.600 0.097 0.000 2.848 130 c HA 0.896 -15.670 4.570 -35.227 0.000 0.317 130 c C 1.108 175.220 174.090 0.037 0.000 1.260 130 c CA 0.449 56.835 56.329 0.095 0.000 1.656 130 c CB 0.850 43.437 42.510 0.128 0.000 2.174 130 c HN 1.272 nan 8.230 nan 0.000 0.479 131 G N 1.375 110.196 108.800 0.035 0.000 2.141 131 G HA2 -0.164 -17.340 3.960 -35.227 0.000 0.242 131 G HA3 -0.164 -17.340 3.960 -35.227 0.000 0.242 131 G C -0.387 174.481 174.900 -0.054 0.000 0.982 131 G CA 0.289 45.388 45.100 -0.001 0.000 0.662 131 G HN 0.747 nan 8.290 nan 0.000 0.527 132 K N 0.273 120.623 120.400 -0.084 0.000 2.482 132 K HA 0.596 -16.220 4.320 -35.227 0.000 0.257 132 K C 0.605 177.198 176.600 -0.012 0.000 0.969 132 K CA -0.274 55.927 56.287 -0.144 0.000 0.842 132 K CB 1.713 33.937 32.500 -0.460 0.000 1.359 132 K HN 0.246 nan 8.250 nan 0.000 0.441 133 T N -1.056 113.507 114.554 0.015 0.000 2.748 133 T HA 0.303 -16.483 4.350 -35.227 0.000 0.304 133 T C 0.550 175.325 174.700 0.126 0.000 1.041 133 T CA -0.867 61.275 62.100 0.071 0.000 1.033 133 T CB 0.670 69.560 68.868 0.036 0.000 0.995 133 T HN 0.607 nan 8.240 nan 0.000 0.536 134 A N 0.203 123.069 122.820 0.076 0.000 2.566 134 A HA 0.164 -16.652 4.320 -35.227 0.000 0.245 134 A C 1.849 179.247 177.584 -0.310 0.000 1.056 134 A CA -0.123 51.897 52.037 -0.028 0.000 0.757 134 A CB -0.833 18.228 19.000 0.102 0.000 0.979 134 A HN 1.168 nan 8.150 nan 0.000 0.508 135 c N 2.473 120.680 118.600 -0.656 0.000 2.429 135 c HA 0.230 -16.336 4.570 -35.227 0.000 0.277 135 c C 2.205 175.827 174.090 -0.781 0.000 1.262 135 c CA 1.661 57.572 56.329 -0.698 0.000 1.733 135 c CB -1.535 40.477 42.510 -0.829 0.000 2.010 135 c HN 2.155 nan 8.230 nan 0.000 0.483 136 G N 0.284 108.133 108.800 -1.584 0.000 2.176 136 G HA2 -0.223 -17.399 3.960 -35.227 0.000 0.253 136 G HA3 -0.223 -17.399 3.960 -35.227 0.000 0.253 136 G C 0.077 174.700 174.900 -0.461 0.000 0.979 136 G CA 0.470 44.969 45.100 -1.002 0.000 0.641 136 G HN 0.698 nan 8.290 nan 0.000 0.530 137 R N -1.488 118.785 120.500 -0.380 0.000 2.637 137 R HA 0.626 -16.170 4.340 -35.227 0.000 0.291 137 R C 0.890 177.249 176.300 0.098 0.000 0.963 137 R CA -0.037 56.017 56.100 -0.076 0.000 0.901 137 R CB 1.295 31.536 30.300 -0.098 0.000 1.160 137 R HN 0.655 nan 8.270 nan 0.000 0.457 138 c N 1.962 120.623 118.600 0.102 0.000 4.056 138 c HA -0.141 -16.707 4.570 -35.227 0.000 0.302 138 c C 0.572 174.754 174.090 0.153 0.000 1.356 138 c CA 0.411 56.800 56.329 0.100 0.000 2.074 138 c CB -2.359 40.179 42.510 0.048 0.000 1.328 138 c HN 0.793 nan 8.230 nan 0.000 0.684 139 Q N -0.164 119.761 119.800 0.208 0.000 2.289 139 Q HA 0.424 -16.372 4.340 -35.227 0.000 0.273 139 Q C -0.022 175.964 176.000 -0.023 0.000 1.029 139 Q CA 0.395 56.243 55.803 0.074 0.000 0.896 139 Q CB 0.477 29.263 28.738 0.080 0.000 1.182 139 Q HN 0.808 nan 8.270 nan 0.000 0.385 140 c N 3.727 122.268 118.600 -0.099 0.000 2.707 140 c HA 0.547 -16.020 4.570 -35.227 0.000 0.313 140 c C -0.350 173.663 174.090 -0.127 0.000 1.209 140 c CA -0.846 55.432 56.329 -0.085 0.000 1.635 140 c CB 1.538 43.999 42.510 -0.081 0.000 2.206 140 c HN 0.948 nan 8.230 nan 0.000 0.485 141 N N 0.939 119.582 118.700 -0.095 0.000 2.675 141 N HA 0.381 -16.015 4.740 -35.227 0.000 0.254 141 N C -1.146 174.316 175.510 -0.079 0.000 1.224 141 N CA 0.130 53.113 53.050 -0.111 0.000 0.777 141 N CB 0.928 39.353 38.487 -0.103 0.000 1.256 141 N HN 0.730 nan 8.380 nan 0.000 0.531 142 T N 1.278 115.778 114.554 -0.090 0.000 2.885 142 T HA 0.428 -16.358 4.350 -35.227 0.000 0.285 142 T C 0.131 174.783 174.700 -0.079 0.000 1.019 142 T CA -0.476 61.591 62.100 -0.056 0.000 1.010 142 T CB 1.860 70.718 68.868 -0.017 0.000 1.022 142 T HN 0.221 nan 8.240 nan 0.000 0.466 143 Q N 0.693 120.467 119.800 -0.043 0.000 2.055 143 Q HA 0.162 -16.634 4.340 -35.227 0.000 0.226 143 Q C -0.253 175.742 176.000 -0.009 0.000 0.805 143 Q CA -0.156 55.622 55.803 -0.041 0.000 1.072 143 Q CB 0.789 29.506 28.738 -0.035 0.000 1.219 143 Q HN 0.610 nan 8.270 nan 0.000 0.451 144 T N 1.777 116.337 114.554 0.009 0.000 2.793 144 T HA 0.101 -16.685 4.350 -35.227 0.000 0.289 144 T C 0.775 175.501 174.700 0.044 0.000 0.956 144 T CA 0.351 62.472 62.100 0.036 0.000 1.177 144 T CB 0.146 69.052 68.868 0.063 0.000 0.897 144 T HN 0.357 nan 8.240 nan 0.000 0.533 145 R N 0.131 120.654 120.500 0.039 0.000 3.989 145 R HA -0.141 -16.937 4.340 -35.227 0.000 0.377 145 R C 0.315 176.639 176.300 0.040 0.000 1.158 145 R CA 0.712 56.838 56.100 0.044 0.000 1.035 145 R CB -0.855 29.482 30.300 0.061 0.000 1.557 145 R HN 0.642 nan 8.270 nan 0.000 0.551 146 E N 1.688 121.903 120.200 0.025 0.000 2.373 146 E HA 0.135 -16.651 4.350 -35.227 0.000 0.267 146 E C -0.257 176.358 176.600 0.025 0.000 1.032 146 E CA 0.300 56.713 56.400 0.021 0.000 0.889 146 E CB 0.621 30.316 29.700 -0.007 0.000 0.984 146 E HN 0.046 nan 8.360 nan 0.000 0.425 147 R N 3.352 123.870 120.500 0.029 0.000 2.837 147 R HA 0.499 -16.297 4.340 -35.227 0.000 0.271 147 R C -2.330 173.897 176.300 -0.122 0.000 0.993 147 R CA -2.239 53.835 56.100 -0.043 0.000 0.931 147 R CB 0.940 31.211 30.300 -0.049 0.000 1.206 147 R HN 0.408 nan 8.270 nan 0.000 0.474 148 P HA 0.083 nan 4.420 nan 0.000 0.275 148 P C 0.797 177.550 177.300 -0.912 0.000 1.270 148 P CA -0.109 62.572 63.100 -0.698 0.000 0.791 148 P CB 0.356 31.629 31.700 -0.712 0.000 1.089 149 G N -0.519 107.690 108.800 -0.985 0.000 2.509 149 G HA2 -0.235 -17.411 3.960 -35.227 0.000 0.218 149 G HA3 -0.235 -17.411 3.960 -35.227 0.000 0.218 149 G C 0.931 175.769 174.900 -0.103 0.000 1.124 149 G CA 0.508 45.355 45.100 -0.420 0.000 0.776 149 G HN 0.636 nan 8.290 nan 0.000 0.547 150 Y N 0.052 120.314 120.300 -0.064 0.000 2.616 150 Y HA 0.280 -16.297 4.550 -35.212 0.000 0.296 150 Y C 0.795 176.721 175.900 0.043 0.000 1.154 150 Y CA -0.218 57.871 58.100 -0.018 0.000 1.325 150 Y CB -0.166 38.276 38.460 -0.031 0.000 1.007 150 Y HN 0.237 nan 8.280 nan 0.000 0.542 151 E N 0.236 120.404 120.200 -0.053 0.000 2.969 151 E HA 0.110 -16.676 4.350 -35.227 0.000 0.213 151 E C -0.146 176.528 176.600 0.125 0.000 1.107 151 E CA -0.456 55.995 56.400 0.085 0.000 1.007 151 E CB -0.090 29.637 29.700 0.044 0.000 1.326 151 E HN 0.251 nan 8.360 nan 0.000 0.432 152 F N 0.467 120.396 119.950 -0.034 0.000 2.171 152 F HA -0.111 -16.536 4.527 -34.920 0.000 0.300 152 F C 1.087 176.822 175.800 -0.108 0.000 1.090 152 F CA 1.182 59.099 58.000 -0.138 0.000 1.293 152 F CB 0.085 38.897 39.000 -0.312 0.000 1.013 152 F HN 0.313 nan 8.300 nan 0.000 0.486 153 F N -0.415 119.640 119.950 0.174 0.000 2.804 153 F HA 0.106 -16.510 4.527 -35.239 0.000 0.303 153 F C 1.345 177.102 175.800 -0.070 0.000 1.154 153 F CA 0.314 58.280 58.000 -0.056 0.000 1.401 153 F CB -0.362 38.581 39.000 -0.096 0.000 1.106 153 F HN -0.112 nan 8.300 nan 0.000 0.568 154 L N -1.261 120.030 121.223 0.112 0.000 2.728 154 L HA 0.150 -16.646 4.340 -35.227 0.000 0.238 154 L C 0.367 177.295 176.870 0.096 0.000 1.143 154 L CA 0.047 54.938 54.840 0.085 0.000 0.937 154 L CB -0.095 42.012 42.059 0.080 0.000 1.225 154 L HN 0.153 nan 8.230 nan 0.000 0.507 155 H N 1.502 120.556 119.070 -0.027 0.000 2.488 155 H HA 0.159 -16.425 4.556 -35.233 0.000 0.322 155 H C -0.031 175.312 175.328 0.024 0.000 1.078 155 H CA -0.349 55.668 56.048 -0.051 0.000 1.260 155 H CB 1.396 31.090 29.762 -0.115 0.000 1.425 155 H HN 0.160 nan 8.280 nan 0.000 0.471 156 N N 2.954 121.400 118.700 -0.424 0.000 2.200 156 N HA -0.034 -16.430 4.740 -35.227 0.000 0.224 156 N C -0.624 174.562 175.510 -0.539 0.000 1.179 156 N CA -0.331 52.508 53.050 -0.352 0.000 0.877 156 N CB 0.395 38.741 38.487 -0.234 0.000 1.072 156 N HN 0.459 nan 8.380 nan 0.000 0.519 157 D N 0.473 120.323 120.400 -0.917 0.000 2.325 157 D HA 0.066 -16.430 4.640 -35.227 0.000 0.225 157 D C 0.447 176.466 176.300 -0.469 0.000 1.096 157 D CA 0.118 53.784 54.000 -0.557 0.000 0.844 157 D CB 0.809 41.437 40.800 -0.287 0.000 0.925 157 D HN 0.334 nan 8.370 nan 0.000 0.513 158 V N -1.667 117.884 119.914 -0.606 0.000 3.019 158 V HA 0.497 -16.519 4.120 -35.227 0.000 0.317 158 V C 0.004 175.688 176.094 -0.682 0.000 1.094 158 V CA -1.296 60.668 62.300 -0.561 0.000 1.000 158 V CB 1.993 33.450 31.823 -0.611 0.000 1.060 158 V HN -0.239 nan 8.190 nan 0.000 0.443 159 N N 1.552 119.923 118.700 -0.549 0.000 2.402 159 N HA 0.212 -16.184 4.740 -35.227 0.000 0.252 159 N C 0.037 175.285 175.510 -0.437 0.000 1.118 159 N CA -0.271 52.526 53.050 -0.421 0.000 0.945 159 N CB 0.219 38.572 38.487 -0.222 0.000 1.147 159 N HN 0.875 nan 8.380 nan 0.000 0.495 160 W N 2.155 123.408 121.300 -0.079 0.000 2.961 160 W HA 0.052 4.516 4.660 -0.327 0.000 0.240 160 W C 1.343 177.910 176.519 0.079 0.000 1.305 160 W CA -0.363 56.973 57.345 -0.015 0.000 1.465 160 W CB 0.156 29.595 29.460 -0.035 0.000 1.135 160 W HN 0.559 nan 8.180 nan 0.000 0.688 161 c N 0.934 119.672 118.600 0.230 0.000 2.613 161 c HA -0.036 -16.602 4.570 -35.227 0.000 0.273 161 c C 2.640 176.813 174.090 0.138 0.000 1.304 161 c CA 0.207 56.666 56.329 0.216 0.000 1.702 161 c CB -1.786 40.867 42.510 0.238 0.000 1.792 161 c HN 0.503 nan 8.230 nan 0.000 0.588 162 M N 0.209 119.854 119.600 0.074 0.000 2.346 162 M HA -0.057 -16.713 4.480 -35.227 0.000 0.263 162 M C 1.623 177.972 176.300 0.082 0.000 1.064 162 M CA 2.347 57.668 55.300 0.035 0.000 1.083 162 M CB -0.384 32.188 32.600 -0.047 0.000 1.399 162 M HN 0.219 nan 8.290 nan 0.000 0.435 163 A N 0.266 123.166 122.820 0.133 0.000 2.431 163 A HA 0.318 -16.498 4.320 -35.227 0.000 0.239 163 A C 0.304 177.960 177.584 0.121 0.000 1.230 163 A CA -0.577 51.540 52.037 0.133 0.000 0.928 163 A CB -0.229 18.877 19.000 0.176 0.000 1.006 163 A HN 0.551 nan 8.150 nan 0.000 0.520 164 N N 0.081 118.855 118.700 0.122 0.000 2.399 164 N HA 0.014 -16.382 4.740 -35.227 0.000 0.250 164 N C 0.807 176.365 175.510 0.079 0.000 1.272 164 N CA 0.097 53.211 53.050 0.105 0.000 0.928 164 N CB 0.723 39.279 38.487 0.114 0.000 1.158 164 N HN 0.459 nan 8.380 nan 0.000 0.463 165 E N 0.644 120.883 120.200 0.065 0.000 2.097 165 E HA -0.199 -16.985 4.350 -35.227 0.000 0.196 165 E C 0.118 176.746 176.600 0.046 0.000 1.000 165 E CA 1.199 57.629 56.400 0.049 0.000 0.804 165 E CB 0.197 29.921 29.700 0.040 0.000 0.740 165 E HN 0.408 nan 8.360 nan 0.000 0.454 166 N N -0.773 117.957 118.700 0.050 0.000 2.399 166 N HA 0.038 -16.358 4.740 -35.227 0.000 0.280 166 N C -0.367 175.184 175.510 0.069 0.000 1.008 166 N CA 0.100 53.179 53.050 0.050 0.000 0.894 166 N CB 1.687 40.196 38.487 0.036 0.000 1.273 166 N HN 0.034 nan 8.380 nan 0.000 0.486 167 S N 1.024 116.767 115.700 0.072 0.000 2.593 167 S HA 0.034 -16.632 4.470 -35.227 0.000 0.217 167 S C 0.490 175.161 174.600 0.118 0.000 0.966 167 S CA -0.186 58.068 58.200 0.091 0.000 0.914 167 S CB -0.291 62.950 63.200 0.068 0.000 0.776 167 S HN 0.465 nan 8.310 nan 0.000 0.523 168 T N 3.682 118.301 114.554 0.107 0.000 2.888 168 T HA 0.251 -16.535 4.350 -35.227 0.000 0.301 168 T C -0.577 174.237 174.700 0.191 0.000 1.001 168 T CA -0.138 62.042 62.100 0.133 0.000 1.147 168 T CB -0.050 68.870 68.868 0.087 0.000 0.931 168 T HN 0.389 nan 8.240 nan 0.000 0.541 169 F N 3.576 123.584 119.950 0.098 0.000 2.411 169 F HA 0.366 -16.239 4.527 -35.221 0.000 0.350 169 F C 0.889 176.814 175.800 0.207 0.000 1.114 169 F CA -0.693 57.386 58.000 0.131 0.000 1.135 169 F CB 0.832 39.885 39.000 0.089 0.000 1.120 169 F HN 0.718 nan 8.300 nan 0.000 0.495 170 H N 5.004 123.671 119.070 -0.672 0.000 2.368 170 H HA 0.289 -16.293 4.556 -35.230 0.000 0.311 170 H C -0.061 174.850 175.328 -0.695 0.000 1.042 170 H CA 1.189 56.919 56.048 -0.529 0.000 1.377 170 H CB 0.440 30.050 29.762 -0.252 0.000 1.473 170 H HN 0.724 nan 8.280 nan 0.000 0.593 171 c N -1.861 116.218 118.600 -0.868 0.000 3.295 171 c HA 0.694 -15.872 4.570 -35.227 0.000 0.341 171 c C -0.817 173.208 174.090 -0.109 0.000 1.418 171 c CA -0.727 55.319 56.329 -0.471 0.000 1.240 171 c CB 1.352 43.675 42.510 -0.311 0.000 1.562 171 c HN 0.385 nan 8.230 nan 0.000 0.457 172 T N 2.037 116.669 114.554 0.130 0.000 2.829 172 T HA 0.746 -16.040 4.350 -35.227 0.000 0.280 172 T C 0.199 174.999 174.700 0.166 0.000 0.999 172 T CA -0.031 62.212 62.100 0.238 0.000 0.983 172 T CB 1.579 70.608 68.868 0.267 0.000 0.968 172 T HN 1.151 nan 8.240 nan 0.000 0.446 173 T N -0.219 114.455 114.554 0.200 0.000 2.927 173 T HA 0.633 -16.153 4.350 -35.227 0.000 0.281 173 T C -0.145 174.690 174.700 0.225 0.000 0.998 173 T CA -0.843 61.361 62.100 0.173 0.000 1.019 173 T CB 1.082 70.028 68.868 0.129 0.000 1.061 173 T HN 0.316 nan 8.240 nan 0.000 0.518 174 S N 1.206 117.006 115.700 0.165 0.000 2.542 174 S HA 0.456 -16.210 4.470 -35.227 0.000 0.245 174 S C -0.567 173.976 174.600 -0.096 0.000 1.325 174 S CA -0.740 57.482 58.200 0.037 0.000 1.176 174 S CB 0.582 63.968 63.200 0.311 0.000 1.045 174 S HN 0.669 nan 8.310 nan 0.000 0.481 175 V N 4.518 124.339 119.914 -0.154 0.000 2.350 175 V HA 0.307 -16.709 4.120 -35.227 0.000 0.276 175 V C 0.145 176.157 176.094 -0.138 0.000 1.028 175 V CA -0.816 61.427 62.300 -0.094 0.000 0.860 175 V CB 1.277 33.090 31.823 -0.015 0.000 0.990 175 V HN 0.665 nan 8.190 nan 0.000 0.453 176 L N 6.613 127.764 121.223 -0.119 0.000 2.418 176 L HA 0.229 -16.568 4.340 -35.227 0.000 0.274 176 L C 0.826 177.681 176.870 -0.025 0.000 1.135 176 L CA 0.960 55.744 54.840 -0.092 0.000 0.870 176 L CB 1.373 43.377 42.059 -0.091 0.000 1.154 176 L HN 0.505 nan 8.230 nan 0.000 0.462 177 V N 5.495 125.412 119.914 0.005 0.000 2.403 177 V HA 0.420 -16.596 4.120 -35.227 0.000 0.239 177 V C 1.148 177.289 176.094 0.078 0.000 1.041 177 V CA 1.112 63.428 62.300 0.027 0.000 1.051 177 V CB -0.060 31.769 31.823 0.010 0.000 0.704 177 V HN 1.031 nan 8.190 nan 0.000 0.472 178 G N -1.479 107.410 108.800 0.149 0.000 2.333 178 G HA2 0.284 -16.892 3.960 -35.227 0.000 0.288 178 G HA3 0.284 -16.892 3.960 -35.227 0.000 0.288 178 G C -1.281 173.732 174.900 0.188 0.000 1.286 178 G CA -0.737 44.490 45.100 0.212 0.000 0.865 178 G HN 0.121 nan 8.290 nan 0.000 0.506 179 L N 0.000 121.224 121.223 0.001 0.000 2.949 179 L HA 0.000 -16.796 4.340 -35.227 0.000 0.249 179 L CA 0.000 54.666 54.840 -0.290 0.000 0.813 179 L CB 0.000 41.885 42.059 -0.290 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502