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 2iur_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 0.000 176.469 176.600 -0.219 0.000 1.382 71 E CA 0.000 56.365 56.400 -0.058 0.000 0.976 71 E CB 0.000 29.700 29.700 0.001 0.000 0.812 72 V N 0.117 119.790 119.914 -0.402 0.000 2.970 72 V HA 0.110 -18.564 4.120 -37.990 0.000 0.260 72 V C 1.098 177.152 176.094 -0.066 0.000 1.100 72 V CA 1.596 63.550 62.300 -0.578 0.000 1.122 72 V CB -0.575 30.939 31.823 -0.515 0.000 0.721 72 V HN 0.146 nan 8.190 nan 0.000 0.483 73 N N 1.043 119.725 118.700 -0.029 0.000 2.322 73 N HA 0.152 -17.902 4.740 -37.990 0.000 0.194 73 N C 0.588 176.140 175.510 0.071 0.000 1.126 73 N CA 0.726 53.796 53.050 0.033 0.000 0.845 73 N CB 0.387 38.876 38.487 0.003 0.000 0.976 73 N HN 0.609 nan 8.380 nan 0.000 0.475 74 S N -0.723 115.046 115.700 0.115 0.000 2.525 74 S HA 0.189 -18.135 4.470 -37.990 0.000 0.290 74 S C 1.401 176.144 174.600 0.238 0.000 1.152 74 S CA -0.676 57.608 58.200 0.140 0.000 1.072 74 S CB 0.758 64.033 63.200 0.126 0.000 1.027 74 S HN 0.289 nan 8.310 nan 0.000 0.500 75 c N 2.712 121.409 118.600 0.162 0.000 2.419 75 c HA -0.003 -18.227 4.570 -37.990 0.000 0.283 75 c C 1.712 175.922 174.090 0.199 0.000 1.373 75 c CA 0.348 56.774 56.329 0.162 0.000 1.781 75 c CB -1.173 41.382 42.510 0.075 0.000 1.886 75 c HN 0.817 nan 8.230 nan 0.000 0.520 76 D N -1.111 119.397 120.400 0.181 0.000 2.340 76 D HA 0.024 -18.130 4.640 -37.990 0.000 0.220 76 D C 0.478 176.899 176.300 0.201 0.000 1.039 76 D CA 0.024 54.121 54.000 0.161 0.000 0.866 76 D CB -0.319 40.556 40.800 0.125 0.000 0.913 76 D HN 0.647 nan 8.370 nan 0.000 0.523 77 Y N 2.032 122.379 120.300 0.077 0.000 2.717 77 Y HA -0.144 -18.390 4.550 -37.992 0.000 0.330 77 Y C 1.798 177.641 175.900 -0.094 0.000 1.217 77 Y CA -0.710 57.368 58.100 -0.037 0.000 1.506 77 Y CB 0.569 38.902 38.460 -0.213 0.000 1.268 77 Y HN 0.098 nan 8.280 nan 0.000 0.561 78 W N 5.921 126.865 121.300 -0.593 0.000 2.350 78 W HA -0.182 -18.313 4.660 -37.985 0.000 0.289 78 W C 0.801 177.086 176.519 -0.390 0.000 1.215 78 W CA 1.319 58.416 57.345 -0.413 0.000 1.236 78 W CB -0.507 28.719 29.460 -0.390 0.000 1.130 78 W HN 0.618 nan 8.180 nan 0.000 0.541 79 R N -0.113 119.442 120.500 -1.575 0.000 2.235 79 R HA -0.081 -18.535 4.340 -37.990 0.000 0.213 79 R C 0.925 177.037 176.300 -0.314 0.000 1.059 79 R CA 0.849 56.213 56.100 -1.226 0.000 0.997 79 R CB -0.456 29.030 30.300 -1.358 0.000 0.884 79 R HN 0.234 nan 8.270 nan 0.000 0.462 80 H N -0.415 118.593 119.070 -0.104 0.000 2.568 80 H HA 0.053 -18.186 4.556 -37.992 0.000 0.302 80 H C 1.632 176.991 175.328 0.051 0.000 1.065 80 H CA -0.664 55.443 56.048 0.098 0.000 1.140 80 H CB -0.363 29.460 29.762 0.102 0.000 1.474 80 H HN 0.327 nan 8.280 nan 0.000 0.545 81 c N -1.019 117.691 118.600 0.183 0.000 2.472 81 c HA 0.446 -17.778 4.570 -37.990 0.000 0.278 81 c C 1.745 175.842 174.090 0.012 0.000 1.447 81 c CA 0.342 56.737 56.329 0.110 0.000 1.773 81 c CB -0.775 41.821 42.510 0.143 0.000 1.793 81 c HN 0.478 nan 8.230 nan 0.000 0.544 82 A N 0.295 123.034 122.820 -0.135 0.000 2.674 82 A HA 0.600 -17.875 4.320 -37.990 0.000 0.286 82 A C -0.100 177.025 177.584 -0.765 0.000 0.980 82 A CA -0.073 51.746 52.037 -0.363 0.000 1.028 82 A CB -0.127 18.735 19.000 -0.229 0.000 1.199 82 A HN 0.310 nan 8.150 nan 0.000 0.499 83 V N 1.418 120.990 119.914 -0.570 0.000 2.488 83 V HA 0.275 -18.399 4.120 -37.990 0.000 0.277 83 V C -0.435 175.481 176.094 -0.297 0.000 1.046 83 V CA -0.078 61.945 62.300 -0.462 0.000 0.986 83 V CB 1.319 32.998 31.823 -0.240 0.000 0.989 83 V HN 0.534 nan 8.190 nan 0.000 0.475 84 D N 3.691 123.918 120.400 -0.289 0.000 2.454 84 D HA 0.651 -17.503 4.640 -37.990 0.000 0.247 84 D C 0.052 176.174 176.300 -0.296 0.000 1.129 84 D CA 0.638 54.474 54.000 -0.273 0.000 0.877 84 D CB 1.017 41.643 40.800 -0.289 0.000 1.082 84 D HN 0.852 nan 8.370 nan 0.000 0.537 85 G N 1.584 110.205 108.800 -0.297 0.000 2.362 85 G HA2 0.145 -18.689 3.960 -37.990 0.000 0.288 85 G HA3 0.145 -18.689 3.960 -37.990 0.000 0.288 85 G C -1.361 173.352 174.900 -0.312 0.000 1.305 85 G CA -1.063 43.850 45.100 -0.311 0.000 0.910 85 G HN 0.203 nan 8.290 nan 0.000 0.518 86 F N 0.841 120.890 119.950 0.164 0.000 2.410 86 F HA 0.543 -17.720 4.527 -37.984 0.000 0.348 86 F C 1.200 176.963 175.800 -0.063 0.000 1.106 86 F CA -0.744 57.252 58.000 -0.006 0.000 1.163 86 F CB 1.162 40.110 39.000 -0.088 0.000 1.129 86 F HN 0.181 nan 8.300 nan 0.000 0.516 87 L N 3.375 124.632 121.223 0.058 0.000 2.462 87 L HA -0.014 -18.469 4.340 -37.990 0.000 0.272 87 L C 0.875 177.733 176.870 -0.020 0.000 1.166 87 L CA -0.438 54.373 54.840 -0.049 0.000 0.880 87 L CB 0.397 42.380 42.059 -0.126 0.000 1.142 87 L HN 0.941 nan 8.230 nan 0.000 0.473 88 c N 0.506 119.096 118.600 -0.017 0.000 2.419 88 c HA -0.154 -18.378 4.570 -37.990 0.000 0.281 88 c C 2.788 176.870 174.090 -0.013 0.000 1.336 88 c CA 1.179 57.495 56.329 -0.022 0.000 1.770 88 c CB -0.937 41.581 42.510 0.012 0.000 1.929 88 c HN 1.039 nan 8.230 nan 0.000 0.509 89 S N -1.076 114.623 115.700 -0.002 0.000 2.507 89 S HA -0.124 -18.448 4.470 -37.990 0.000 0.235 89 S C 1.210 175.803 174.600 -0.012 0.000 0.988 89 S CA 1.423 59.622 58.200 -0.001 0.000 0.944 89 S CB -0.731 62.476 63.200 0.012 0.000 0.762 89 S HN 0.711 nan 8.310 nan 0.000 0.526 90 c N 0.234 118.822 118.600 -0.019 0.000 2.791 90 c HA 0.406 -17.818 4.570 -37.990 0.000 0.270 90 c C 1.498 175.562 174.090 -0.043 0.000 1.257 90 c CA -0.652 55.663 56.329 -0.024 0.000 1.699 90 c CB -1.522 40.979 42.510 -0.015 0.000 1.904 90 c HN 0.688 nan 8.230 nan 0.000 0.603 91 c N 0.625 119.195 118.600 -0.049 0.000 2.994 91 c HA 0.497 -17.727 4.570 -37.990 0.000 0.284 91 c C 1.831 175.918 174.090 -0.004 0.000 1.404 91 c CA 0.404 56.691 56.329 -0.069 0.000 1.775 91 c CB -1.389 41.017 42.510 -0.173 0.000 2.458 91 c HN 0.770 nan 8.230 nan 0.000 0.593 92 G N 0.773 109.571 108.800 -0.003 0.000 2.175 92 G HA2 -0.072 -18.906 3.960 -37.990 0.000 0.244 92 G HA3 -0.072 -18.906 3.960 -37.990 0.000 0.244 92 G C 0.368 175.276 174.900 0.013 0.000 0.982 92 G CA 0.206 45.311 45.100 0.008 0.000 0.641 92 G HN 0.786 nan 8.290 nan 0.000 0.527 93 G N -1.114 107.694 108.800 0.013 0.000 2.857 93 G HA2 0.923 -17.911 3.960 -37.990 0.000 0.217 93 G HA3 0.923 -17.911 3.960 -37.990 0.000 0.217 93 G C 0.205 175.108 174.900 0.006 0.000 1.357 93 G CA 0.917 46.026 45.100 0.014 0.000 1.033 93 G HN 1.442 nan 8.290 nan 0.000 0.571 94 T N -5.056 109.503 114.554 0.009 0.000 2.716 94 T HA 0.436 -18.008 4.350 -37.990 0.000 0.286 94 T C 1.189 175.903 174.700 0.023 0.000 1.052 94 T CA 0.448 62.552 62.100 0.008 0.000 1.024 94 T CB 1.043 69.911 68.868 -0.001 0.000 1.349 94 T HN 0.225 nan 8.240 nan 0.000 0.525 95 T N 1.352 115.925 114.554 0.032 0.000 2.849 95 T HA -0.026 -18.471 4.350 -37.990 0.000 0.270 95 T C 1.563 176.288 174.700 0.042 0.000 1.066 95 T CA 2.048 64.188 62.100 0.066 0.000 1.130 95 T CB -0.655 68.256 68.868 0.072 0.000 0.864 95 T HN 0.963 nan 8.240 nan 0.000 0.481 96 T N -0.454 114.108 114.554 0.014 0.000 3.170 96 T HA 0.290 -18.154 4.350 -37.990 0.000 0.288 96 T C 0.275 174.968 174.700 -0.013 0.000 0.992 96 T CA -0.414 61.682 62.100 -0.007 0.000 0.909 96 T CB 0.180 69.036 68.868 -0.020 0.000 1.133 96 T HN 0.385 nan 8.240 nan 0.000 0.530 97 T N -0.634 113.921 114.554 0.001 0.000 2.916 97 T HA 0.590 -17.854 4.350 -37.990 0.000 0.298 97 T C -0.101 174.608 174.700 0.016 0.000 1.031 97 T CA -0.677 61.423 62.100 0.000 0.000 0.993 97 T CB 0.833 69.700 68.868 -0.003 0.000 1.045 97 T HN 0.222 nan 8.240 nan 0.000 0.454 98 c N 4.296 122.908 118.600 0.020 0.000 2.652 98 c HA 0.431 -17.793 4.570 -37.990 0.000 0.412 98 c C -1.750 172.364 174.090 0.039 0.000 1.294 98 c CA -0.573 55.781 56.329 0.042 0.000 2.127 98 c CB -0.279 42.257 42.510 0.042 0.000 2.691 98 c HN 0.717 nan 8.230 nan 0.000 0.615 99 P HA 0.128 nan 4.420 nan 0.000 0.268 99 P C -2.495 174.815 177.300 0.016 0.000 1.208 99 P CA -0.577 62.560 63.100 0.062 0.000 0.777 99 P CB -0.280 31.514 31.700 0.157 0.000 0.875 100 P HA 0.012 nan 4.420 nan 0.000 0.261 100 P C 0.925 178.191 177.300 -0.057 0.000 1.183 100 P CA 1.531 64.616 63.100 -0.024 0.000 0.761 100 P CB -0.121 31.567 31.700 -0.021 0.000 0.785 101 G N 1.823 110.590 108.800 -0.055 0.000 2.157 101 G HA2 -0.196 -19.030 3.960 -37.990 0.000 0.248 101 G HA3 -0.196 -19.030 3.960 -37.990 0.000 0.248 101 G C 0.151 174.987 174.900 -0.107 0.000 0.979 101 G CA 0.226 45.279 45.100 -0.077 0.000 0.650 101 G HN 0.824 nan 8.290 nan 0.000 0.529 102 S N -0.423 115.221 115.700 -0.093 0.000 2.532 102 S HA 0.842 -17.483 4.470 -37.990 0.000 0.301 102 S C -0.259 174.336 174.600 -0.010 0.000 1.083 102 S CA 0.399 58.552 58.200 -0.079 0.000 1.025 102 S CB 2.455 65.598 63.200 -0.094 0.000 1.056 102 S HN 1.458 nan 8.310 nan 0.000 0.494 103 T N -0.342 114.221 114.554 0.014 0.000 2.829 103 T HA 0.687 -17.757 4.350 -37.990 0.000 0.280 103 T C -3.187 171.553 174.700 0.065 0.000 0.999 103 T CA -2.381 59.739 62.100 0.033 0.000 0.983 103 T CB 1.026 69.913 68.868 0.032 0.000 0.968 103 T HN 0.414 nan 8.240 nan 0.000 0.446 104 P HA 0.193 nan 4.420 nan 0.000 0.269 104 P C 0.112 177.497 177.300 0.142 0.000 1.209 104 P CA -0.340 62.813 63.100 0.087 0.000 0.776 104 P CB 0.362 32.070 31.700 0.013 0.000 0.876 105 S N 2.849 118.687 115.700 0.229 0.000 2.548 105 S HA 0.244 -18.080 4.470 -37.990 0.000 0.277 105 S C -1.539 173.255 174.600 0.324 0.000 1.315 105 S CA -0.890 57.474 58.200 0.274 0.000 1.050 105 S CB 0.285 63.679 63.200 0.322 0.000 0.918 105 S HN 0.373 nan 8.310 nan 0.000 0.497 106 P HA 0.154 nan 4.420 nan 0.000 0.236 106 P C 0.397 177.829 177.300 0.221 0.000 1.177 106 P CA 0.364 63.591 63.100 0.211 0.000 0.773 106 P CB -0.264 31.526 31.700 0.150 0.000 0.878 107 I N -3.038 117.660 120.570 0.214 0.000 2.957 107 I HA 0.744 -17.880 4.170 -37.990 0.000 0.310 107 I C -0.306 175.731 176.117 -0.133 0.000 1.063 107 I CA -1.203 60.165 61.300 0.112 0.000 1.033 107 I CB 2.371 40.577 38.000 0.343 0.000 1.230 107 I HN -0.196 nan 8.210 nan 0.000 0.447 111 G N 2.381 111.293 108.800 0.186 0.000 2.473 111 G HA2 0.751 -18.083 3.960 -37.990 0.000 0.321 111 G HA3 0.751 -18.083 3.960 -37.990 0.000 0.321 111 G C -1.202 173.793 174.900 0.159 0.000 1.200 111 G CA -0.787 44.461 45.100 0.247 0.000 0.963 111 G HN 0.602 nan 8.290 nan 0.000 0.483 112 T N 0.398 115.044 114.554 0.152 0.000 2.791 112 T HA 0.465 -17.979 4.350 -37.990 0.000 0.288 112 T C -0.614 174.201 174.700 0.192 0.000 0.999 112 T CA -0.148 62.041 62.100 0.148 0.000 0.952 112 T CB 0.467 69.399 68.868 0.106 0.000 0.938 112 T HN 0.588 nan 8.240 nan 0.000 0.444 113 c N 2.749 121.507 118.600 0.264 0.000 2.507 113 c HA 0.509 -17.715 4.570 -37.990 0.000 0.319 113 c C 0.109 174.457 174.090 0.430 0.000 1.208 113 c CA -1.021 55.513 56.329 0.343 0.000 1.619 113 c CB 0.440 43.158 42.510 0.347 0.000 2.230 113 c HN 0.974 nan 8.230 nan 0.000 0.492 114 H N 2.523 121.733 119.070 0.234 0.000 2.668 114 H HA 0.269 -17.970 4.556 -37.992 0.000 0.303 114 H C 0.208 175.469 175.328 -0.113 0.000 1.074 114 H CA 0.410 56.502 56.048 0.074 0.000 1.406 114 H CB 0.464 30.234 29.762 0.014 0.000 1.442 114 H HN 0.642 nan 8.280 nan 0.000 0.482 115 N N 6.568 124.724 118.700 -0.907 0.000 2.411 115 N HA 0.059 -17.995 4.740 -37.990 0.000 0.259 115 N C -1.972 172.836 175.510 -1.170 0.000 1.103 115 N CA -1.989 50.134 53.050 -1.544 0.000 0.954 115 N CB 1.301 38.997 38.487 -1.319 0.000 1.085 115 N HN 0.518 nan 8.380 nan 0.000 0.485 116 P HA -0.028 nan 4.420 nan 0.000 0.241 116 P C 0.439 177.406 177.300 -0.555 0.000 1.191 116 P CA 0.879 63.615 63.100 -0.607 0.000 0.771 116 P CB 0.367 31.770 31.700 -0.495 0.000 0.929 117 H N 1.161 120.001 119.070 -0.383 0.000 2.320 117 H HA -0.008 -18.247 4.556 -37.991 0.000 0.309 117 H C 1.300 176.514 175.328 -0.189 0.000 1.057 117 H CA 1.745 57.653 56.048 -0.233 0.000 1.374 117 H CB -0.594 29.037 29.762 -0.218 0.000 1.421 117 H HN 0.291 nan 8.280 nan 0.000 0.532 118 D N -0.867 119.470 120.400 -0.106 0.000 2.349 118 D HA 0.103 -18.051 4.640 -37.990 0.000 0.214 118 D C 1.521 177.756 176.300 -0.108 0.000 1.063 118 D CA 0.643 54.600 54.000 -0.071 0.000 0.847 118 D CB 0.020 40.810 40.800 -0.017 0.000 0.933 118 D HN 0.433 nan 8.370 nan 0.000 0.513 119 G N 0.247 108.908 108.800 -0.232 0.000 2.155 119 G HA2 -0.333 -19.167 3.960 -37.990 0.000 0.257 119 G HA3 -0.333 -19.168 3.960 -37.990 0.000 0.257 119 G C 0.139 174.973 174.900 -0.109 0.000 0.983 119 G CA 0.484 45.485 45.100 -0.165 0.000 0.676 119 G HN 0.485 nan 8.290 nan 0.000 0.528 120 K N 0.009 120.288 120.400 -0.202 0.000 2.139 120 K HA 0.541 -17.933 4.320 -37.990 0.000 0.243 120 K C -0.905 175.586 176.600 -0.180 0.000 0.983 120 K CA -0.913 55.273 56.287 -0.167 0.000 0.890 120 K CB 0.850 33.208 32.500 -0.237 0.000 1.090 120 K HN 0.030 nan 8.250 nan 0.000 0.445 121 D N 0.765 121.063 120.400 -0.171 0.000 2.168 121 D HA 0.285 -17.869 4.640 -37.990 0.000 0.246 121 D C -1.119 175.058 176.300 -0.206 0.000 1.050 121 D CA -0.080 53.901 54.000 -0.031 0.000 0.857 121 D CB 0.760 41.583 40.800 0.039 0.000 1.169 121 D HN 0.237 nan 8.370 nan 0.000 0.453 122 Y N 0.473 120.848 120.300 0.124 0.000 2.446 122 Y HA 0.398 -17.849 4.550 -37.994 0.000 0.345 122 Y C 0.117 176.081 175.900 0.107 0.000 0.984 122 Y CA -0.988 57.195 58.100 0.138 0.000 1.058 122 Y CB 1.400 40.015 38.460 0.259 0.000 1.220 122 Y HN 0.101 nan 8.280 nan 0.000 0.455 123 L N 4.886 126.222 121.223 0.188 0.000 2.361 123 L HA 0.275 -18.179 4.340 -37.990 0.000 0.278 123 L C -0.764 176.131 176.870 0.042 0.000 1.113 123 L CA -0.146 54.750 54.840 0.092 0.000 0.849 123 L CB 0.176 42.261 42.059 0.044 0.000 1.155 123 L HN 0.412 nan 8.230 nan 0.000 0.452 124 I N 2.640 123.178 120.570 -0.054 0.000 2.378 124 I HA 0.199 -18.425 4.170 -37.990 0.000 0.291 124 I C 0.209 176.074 176.117 -0.419 0.000 0.992 124 I CA -0.144 60.990 61.300 -0.276 0.000 1.154 124 I CB 1.593 39.333 38.000 -0.434 0.000 1.315 124 I HN 0.441 nan 8.210 nan 0.000 0.448 125 S N 6.273 121.762 115.700 -0.351 0.000 2.438 125 S HA 0.430 -17.895 4.470 -37.990 0.000 0.293 125 S C -0.760 173.617 174.600 -0.371 0.000 1.141 125 S CA -0.275 57.748 58.200 -0.294 0.000 1.080 125 S CB 0.029 63.187 63.200 -0.070 0.000 0.978 125 S HN 0.327 nan 8.310 nan 0.000 0.479 126 Y N 5.393 125.601 120.300 -0.154 0.000 2.802 126 Y HA 0.258 -18.006 4.550 -38.024 0.000 0.330 126 Y C 1.076 176.904 175.900 -0.120 0.000 1.193 126 Y CA -0.645 57.408 58.100 -0.079 0.000 1.427 126 Y CB 0.096 38.513 38.460 -0.072 0.000 1.357 126 Y HN 0.608 nan 8.280 nan 0.000 0.501 127 H N 1.899 121.018 119.070 0.082 0.000 2.610 127 H HA 0.099 -18.107 4.556 -37.936 0.000 0.336 127 H C -0.426 175.017 175.328 0.192 0.000 1.087 127 H CA -0.150 55.964 56.048 0.109 0.000 1.405 127 H CB 1.076 30.873 29.762 0.059 0.000 1.460 127 H HN 0.531 nan 8.280 nan 0.000 0.538 128 D N 1.486 122.100 120.400 0.356 0.000 2.294 128 D HA 0.172 -17.982 4.640 -37.990 0.000 0.250 128 D C -0.080 176.378 176.300 0.264 0.000 1.058 128 D CA -0.183 54.038 54.000 0.369 0.000 0.950 128 D CB 1.338 42.440 40.800 0.503 0.000 1.158 128 D HN 0.396 nan 8.370 nan 0.000 0.453 129 c N 1.115 119.822 118.600 0.178 0.000 2.376 129 c HA 0.661 -17.563 4.570 -37.990 0.000 0.335 129 c C 0.200 174.354 174.090 0.106 0.000 1.229 129 c CA -0.601 55.804 56.329 0.126 0.000 1.867 129 c CB 0.270 42.847 42.510 0.112 0.000 2.319 129 c HN 0.572 nan 8.230 nan 0.000 0.515 130 c N 0.698 119.357 118.600 0.099 0.000 2.971 130 c HA 0.886 -17.338 4.570 -37.990 0.000 0.310 130 c C 1.013 175.122 174.090 0.031 0.000 1.285 130 c CA 0.366 56.752 56.329 0.096 0.000 1.593 130 c CB 0.875 43.463 42.510 0.130 0.000 2.076 130 c HN 1.295 nan 8.230 nan 0.000 0.472 131 G N 1.371 110.188 108.800 0.029 0.000 2.141 131 G HA2 -0.164 -18.998 3.960 -37.990 0.000 0.242 131 G HA3 -0.164 -18.998 3.960 -37.990 0.000 0.242 131 G C -0.417 174.443 174.900 -0.067 0.000 0.982 131 G CA 0.341 45.436 45.100 -0.007 0.000 0.662 131 G HN 0.754 nan 8.290 nan 0.000 0.527 132 K N 0.169 120.505 120.400 -0.107 0.000 2.482 132 K HA 0.607 -17.867 4.320 -37.990 0.000 0.257 132 K C 0.652 177.233 176.600 -0.032 0.000 0.969 132 K CA -0.269 55.913 56.287 -0.176 0.000 0.842 132 K CB 1.698 33.875 32.500 -0.538 0.000 1.359 132 K HN 0.241 nan 8.250 nan 0.000 0.441 133 T N -1.090 113.467 114.554 0.005 0.000 2.766 133 T HA 0.338 -18.106 4.350 -37.990 0.000 0.295 133 T C 0.530 175.309 174.700 0.131 0.000 1.024 133 T CA -0.885 61.255 62.100 0.068 0.000 1.018 133 T CB 0.702 69.590 68.868 0.034 0.000 1.002 133 T HN 0.601 nan 8.240 nan 0.000 0.532 134 A N 0.017 122.885 122.820 0.081 0.000 2.567 134 A HA 0.193 -18.281 4.320 -37.990 0.000 0.240 134 A C 1.854 179.272 177.584 -0.277 0.000 1.053 134 A CA -0.141 51.889 52.037 -0.012 0.000 0.755 134 A CB -0.771 18.285 19.000 0.092 0.000 0.978 134 A HN 1.171 nan 8.150 nan 0.000 0.507 135 c N 2.386 120.627 118.600 -0.599 0.000 2.429 135 c HA 0.241 -17.983 4.570 -37.990 0.000 0.277 135 c C 2.223 175.854 174.090 -0.766 0.000 1.262 135 c CA 1.677 57.612 56.329 -0.658 0.000 1.733 135 c CB -1.487 40.558 42.510 -0.775 0.000 2.010 135 c HN 2.157 nan 8.230 nan 0.000 0.483 136 G N 0.252 108.096 108.800 -1.594 0.000 2.176 136 G HA2 -0.220 -19.055 3.960 -37.990 0.000 0.253 136 G HA3 -0.220 -19.055 3.960 -37.990 0.000 0.253 136 G C 0.113 174.705 174.900 -0.515 0.000 0.979 136 G CA 0.461 44.912 45.100 -1.081 0.000 0.641 136 G HN 0.701 nan 8.290 nan 0.000 0.530 137 R N -1.357 118.906 120.500 -0.396 0.000 2.532 137 R HA 0.631 -17.823 4.340 -37.990 0.000 0.295 137 R C 0.908 177.273 176.300 0.109 0.000 0.968 137 R CA 0.038 56.091 56.100 -0.078 0.000 0.916 137 R CB 1.230 31.471 30.300 -0.097 0.000 1.124 137 R HN 0.667 nan 8.270 nan 0.000 0.463 138 c N 1.970 120.635 118.600 0.108 0.000 4.209 138 c HA -0.139 -18.364 4.570 -37.990 0.000 0.305 138 c C 0.537 174.719 174.090 0.153 0.000 1.339 138 c CA 0.386 56.776 56.329 0.101 0.000 2.062 138 c CB -2.370 40.169 42.510 0.050 0.000 1.307 138 c HN 0.792 nan 8.230 nan 0.000 0.706 139 Q N -0.184 119.740 119.800 0.208 0.000 2.311 139 Q HA 0.432 -18.022 4.340 -37.990 0.000 0.272 139 Q C 0.023 176.009 176.000 -0.023 0.000 1.012 139 Q CA 0.379 56.227 55.803 0.076 0.000 0.891 139 Q CB 0.497 29.285 28.738 0.084 0.000 1.201 139 Q HN 0.809 nan 8.270 nan 0.000 0.391 140 c N 3.514 122.053 118.600 -0.100 0.000 2.707 140 c HA 0.503 -17.721 4.570 -37.990 0.000 0.313 140 c C -0.022 173.989 174.090 -0.131 0.000 1.209 140 c CA -0.793 55.483 56.329 -0.088 0.000 1.635 140 c CB 1.511 43.970 42.510 -0.086 0.000 2.206 140 c HN 0.973 nan 8.230 nan 0.000 0.485 141 N N 0.648 119.287 118.700 -0.101 0.000 2.673 141 N HA 0.224 -17.830 4.740 -37.990 0.000 0.265 141 N C -0.893 174.562 175.510 -0.091 0.000 1.709 141 N CA 0.066 53.045 53.050 -0.118 0.000 0.792 141 N CB 0.579 39.003 38.487 -0.105 0.000 1.286 141 N HN 0.725 nan 8.380 nan 0.000 0.506 142 T N 0.383 114.880 114.554 -0.096 0.000 2.907 142 T HA 0.358 -18.086 4.350 -37.990 0.000 0.284 142 T C 0.461 175.109 174.700 -0.087 0.000 1.004 142 T CA -0.336 61.726 62.100 -0.063 0.000 1.063 142 T CB 1.628 70.481 68.868 -0.026 0.000 0.992 142 T HN 0.134 nan 8.240 nan 0.000 0.483 143 Q N 0.735 120.505 119.800 -0.049 0.000 2.055 143 Q HA 0.151 -18.303 4.340 -37.990 0.000 0.226 143 Q C -0.214 175.778 176.000 -0.013 0.000 0.805 143 Q CA -0.135 55.640 55.803 -0.046 0.000 1.072 143 Q CB 0.681 29.397 28.738 -0.037 0.000 1.219 143 Q HN 0.601 nan 8.270 nan 0.000 0.451 144 T N 1.701 116.258 114.554 0.004 0.000 2.793 144 T HA 0.102 -18.342 4.350 -37.990 0.000 0.289 144 T C 0.784 175.508 174.700 0.040 0.000 0.956 144 T CA 0.295 62.414 62.100 0.032 0.000 1.177 144 T CB 0.190 69.093 68.868 0.060 0.000 0.897 144 T HN 0.353 nan 8.240 nan 0.000 0.533 145 R N 0.118 120.641 120.500 0.037 0.000 4.000 145 R HA -0.148 -18.602 4.340 -37.990 0.000 0.362 145 R C 0.352 176.675 176.300 0.038 0.000 1.183 145 R CA 0.765 56.891 56.100 0.043 0.000 1.011 145 R CB -0.841 29.494 30.300 0.059 0.000 1.501 145 R HN 0.650 nan 8.270 nan 0.000 0.553 146 E N 1.654 121.867 120.200 0.022 0.000 2.373 146 E HA 0.113 -18.331 4.350 -37.990 0.000 0.267 146 E C -0.206 176.408 176.600 0.022 0.000 1.032 146 E CA 0.325 56.735 56.400 0.018 0.000 0.889 146 E CB 0.606 30.298 29.700 -0.013 0.000 0.984 146 E HN 0.049 nan 8.360 nan 0.000 0.425 147 R N 3.334 123.849 120.500 0.024 0.000 2.888 147 R HA 0.520 -17.934 4.340 -37.990 0.000 0.266 147 R C -2.290 173.931 176.300 -0.131 0.000 1.020 147 R CA -2.228 53.843 56.100 -0.048 0.000 0.963 147 R CB 0.760 31.026 30.300 -0.057 0.000 1.197 147 R HN 0.407 nan 8.270 nan 0.000 0.481 148 P HA 0.109 nan 4.420 nan 0.000 0.277 148 P C 0.757 177.500 177.300 -0.929 0.000 1.276 148 P CA -0.156 62.519 63.100 -0.709 0.000 0.788 148 P CB 0.340 31.630 31.700 -0.683 0.000 1.114 149 G N -0.624 107.592 108.800 -0.974 0.000 2.559 149 G HA2 -0.223 -19.057 3.960 -37.990 0.000 0.216 149 G HA3 -0.223 -19.057 3.960 -37.990 0.000 0.216 149 G C 0.851 175.698 174.900 -0.089 0.000 1.126 149 G CA 0.482 45.335 45.100 -0.413 0.000 0.778 149 G HN 0.627 nan 8.290 nan 0.000 0.543 150 Y N -0.288 119.984 120.300 -0.048 0.000 2.583 150 Y HA 0.349 -17.886 4.550 -37.975 0.000 0.293 150 Y C 0.783 176.717 175.900 0.057 0.000 1.157 150 Y CA -0.512 57.586 58.100 -0.003 0.000 1.315 150 Y CB -0.112 38.335 38.460 -0.022 0.000 1.021 150 Y HN 0.207 nan 8.280 nan 0.000 0.536 151 E N 0.336 120.505 120.200 -0.051 0.000 3.167 151 E HA 0.114 -18.331 4.350 -37.990 0.000 0.212 151 E C -0.177 176.509 176.600 0.145 0.000 1.143 151 E CA -0.459 55.999 56.400 0.097 0.000 1.002 151 E CB -0.096 29.632 29.700 0.047 0.000 1.315 151 E HN 0.264 nan 8.360 nan 0.000 0.422 152 F N 0.389 120.346 119.950 0.011 0.000 2.171 152 F HA -0.104 -18.207 4.527 -37.717 0.000 0.300 152 F C 1.065 176.854 175.800 -0.019 0.000 1.090 152 F CA 1.206 59.164 58.000 -0.070 0.000 1.293 152 F CB 0.116 38.984 39.000 -0.219 0.000 1.013 152 F HN 0.325 nan 8.300 nan 0.000 0.486 153 F N -0.501 119.567 119.950 0.197 0.000 2.773 153 F HA 0.121 -18.137 4.527 -37.974 0.000 0.304 153 F C 1.342 177.109 175.800 -0.055 0.000 1.129 153 F CA 0.292 58.280 58.000 -0.019 0.000 1.378 153 F CB -0.287 38.676 39.000 -0.061 0.000 1.095 153 F HN -0.132 nan 8.300 nan 0.000 0.565 154 L N -1.113 120.190 121.223 0.134 0.000 2.728 154 L HA 0.161 -18.294 4.340 -37.990 0.000 0.238 154 L C -0.158 176.770 176.870 0.096 0.000 1.143 154 L CA -0.114 54.780 54.840 0.091 0.000 0.937 154 L CB -0.304 41.804 42.059 0.082 0.000 1.225 154 L HN 0.028 nan 8.230 nan 0.000 0.507 155 H N 1.149 120.200 119.070 -0.032 0.000 2.459 155 H HA 0.262 -17.979 4.556 -37.995 0.000 0.332 155 H C 0.412 175.740 175.328 0.000 0.000 1.094 155 H CA -0.853 55.154 56.048 -0.069 0.000 1.224 155 H CB 1.054 30.730 29.762 -0.143 0.000 1.449 155 H HN 0.055 nan 8.280 nan 0.000 0.484 156 N N 2.293 120.725 118.700 -0.447 0.000 2.238 156 N HA 0.020 -18.034 4.740 -37.990 0.000 0.235 156 N C -0.712 174.468 175.510 -0.549 0.000 1.209 156 N CA -0.282 52.547 53.050 -0.368 0.000 0.879 156 N CB 0.361 38.707 38.487 -0.236 0.000 1.136 156 N HN 0.417 nan 8.380 nan 0.000 0.517 157 D N 0.548 120.386 120.400 -0.935 0.000 2.358 157 D HA 0.087 -18.067 4.640 -37.990 0.000 0.224 157 D C 0.401 176.408 176.300 -0.488 0.000 1.123 157 D CA 0.076 53.728 54.000 -0.580 0.000 0.833 157 D CB 0.855 41.458 40.800 -0.328 0.000 0.946 157 D HN 0.331 nan 8.370 nan 0.000 0.505 158 V N -1.891 117.652 119.914 -0.619 0.000 3.046 158 V HA 0.508 -18.166 4.120 -37.990 0.000 0.316 158 V C 0.010 175.707 176.094 -0.661 0.000 1.104 158 V CA -1.298 60.663 62.300 -0.566 0.000 1.006 158 V CB 2.027 33.469 31.823 -0.636 0.000 1.058 158 V HN -0.241 nan 8.190 nan 0.000 0.440 159 N N 1.414 119.797 118.700 -0.529 0.000 2.402 159 N HA 0.214 -17.840 4.740 -37.990 0.000 0.252 159 N C 0.015 175.277 175.510 -0.412 0.000 1.118 159 N CA -0.264 52.544 53.050 -0.403 0.000 0.945 159 N CB 0.196 38.554 38.487 -0.214 0.000 1.147 159 N HN 0.875 nan 8.380 nan 0.000 0.495 160 W N 2.158 123.406 121.300 -0.086 0.000 2.961 160 W HA 0.055 4.519 4.660 -0.326 0.000 0.240 160 W C 1.406 177.968 176.519 0.072 0.000 1.305 160 W CA -0.366 56.965 57.345 -0.024 0.000 1.465 160 W CB 0.130 29.561 29.460 -0.047 0.000 1.135 160 W HN 0.563 nan 8.180 nan 0.000 0.688 161 c N 0.905 119.642 118.600 0.230 0.000 2.576 161 c HA -0.069 -18.294 4.570 -37.990 0.000 0.267 161 c C 2.650 176.822 174.090 0.135 0.000 1.364 161 c CA 0.370 56.827 56.329 0.213 0.000 1.723 161 c CB -1.762 40.892 42.510 0.239 0.000 1.778 161 c HN 0.509 nan 8.230 nan 0.000 0.572 162 M N 0.172 119.814 119.600 0.069 0.000 2.358 162 M HA -0.026 -18.341 4.480 -37.990 0.000 0.264 162 M C 1.636 177.980 176.300 0.073 0.000 1.064 162 M CA 2.254 57.569 55.300 0.026 0.000 1.093 162 M CB -0.384 32.181 32.600 -0.058 0.000 1.401 162 M HN 0.206 nan 8.290 nan 0.000 0.440 163 A N 0.360 123.254 122.820 0.124 0.000 2.390 163 A HA 0.311 -18.163 4.320 -37.990 0.000 0.232 163 A C 0.309 177.962 177.584 0.116 0.000 1.233 163 A CA -0.569 51.543 52.037 0.125 0.000 0.907 163 A CB -0.254 18.845 19.000 0.166 0.000 0.967 163 A HN 0.550 nan 8.150 nan 0.000 0.512 164 N N 0.107 118.878 118.700 0.117 0.000 2.444 164 N HA 0.008 -18.046 4.740 -37.990 0.000 0.255 164 N C 0.822 176.378 175.510 0.076 0.000 1.255 164 N CA 0.127 53.239 53.050 0.102 0.000 0.933 164 N CB 0.726 39.280 38.487 0.112 0.000 1.143 164 N HN 0.480 nan 8.380 nan 0.000 0.453 165 E N 0.722 120.960 120.200 0.064 0.000 2.097 165 E HA -0.191 -18.635 4.350 -37.990 0.000 0.196 165 E C 0.125 176.751 176.600 0.044 0.000 1.000 165 E CA 1.148 57.577 56.400 0.048 0.000 0.804 165 E CB 0.206 29.929 29.700 0.039 0.000 0.740 165 E HN 0.412 nan 8.360 nan 0.000 0.454 166 N N -0.602 118.127 118.700 0.048 0.000 2.399 166 N HA 0.036 -18.018 4.740 -37.990 0.000 0.280 166 N C -0.375 175.175 175.510 0.066 0.000 1.008 166 N CA 0.079 53.157 53.050 0.047 0.000 0.894 166 N CB 1.697 40.203 38.487 0.032 0.000 1.273 166 N HN 0.039 nan 8.380 nan 0.000 0.486 167 S N 1.012 116.754 115.700 0.070 0.000 2.593 167 S HA 0.032 -18.292 4.470 -37.990 0.000 0.217 167 S C 0.532 175.202 174.600 0.117 0.000 0.966 167 S CA -0.211 58.043 58.200 0.090 0.000 0.914 167 S CB -0.300 62.940 63.200 0.067 0.000 0.776 167 S HN 0.471 nan 8.310 nan 0.000 0.523 168 T N 3.670 118.286 114.554 0.104 0.000 2.902 168 T HA 0.222 -18.223 4.350 -37.990 0.000 0.301 168 T C -0.557 174.259 174.700 0.193 0.000 1.012 168 T CA -0.054 62.124 62.100 0.130 0.000 1.151 168 T CB -0.063 68.856 68.868 0.084 0.000 0.946 168 T HN 0.377 nan 8.240 nan 0.000 0.542 169 F N 3.376 123.385 119.950 0.099 0.000 2.411 169 F HA 0.374 -17.889 4.527 -37.984 0.000 0.350 169 F C 0.838 176.766 175.800 0.214 0.000 1.114 169 F CA -0.743 57.336 58.000 0.133 0.000 1.135 169 F CB 0.889 39.944 39.000 0.091 0.000 1.120 169 F HN 0.717 nan 8.300 nan 0.000 0.495 170 H N 4.884 123.530 119.070 -0.706 0.000 2.367 170 H HA 0.302 -17.938 4.556 -37.993 0.000 0.304 170 H C -0.072 174.815 175.328 -0.734 0.000 1.023 170 H CA 1.165 56.887 56.048 -0.544 0.000 1.342 170 H CB 0.451 30.056 29.762 -0.261 0.000 1.486 170 H HN 0.719 nan 8.280 nan 0.000 0.596 171 c N -1.700 116.354 118.600 -0.909 0.000 3.295 171 c HA 0.726 -17.498 4.570 -37.990 0.000 0.341 171 c C -0.918 173.112 174.090 -0.101 0.000 1.418 171 c CA -0.635 55.407 56.329 -0.478 0.000 1.240 171 c CB 1.386 43.701 42.510 -0.324 0.000 1.562 171 c HN 0.399 nan 8.230 nan 0.000 0.457 172 T N 1.959 116.593 114.554 0.132 0.000 2.824 172 T HA 0.737 -17.707 4.350 -37.990 0.000 0.282 172 T C 0.143 174.934 174.700 0.152 0.000 0.993 172 T CA -0.035 62.204 62.100 0.232 0.000 0.967 172 T CB 1.593 70.612 68.868 0.253 0.000 0.960 172 T HN 1.170 nan 8.240 nan 0.000 0.441 173 T N -0.282 114.386 114.554 0.190 0.000 2.912 173 T HA 0.654 -17.791 4.350 -37.990 0.000 0.280 173 T C -0.154 174.679 174.700 0.222 0.000 0.989 173 T CA -0.844 61.353 62.100 0.163 0.000 0.995 173 T CB 1.105 70.047 68.868 0.122 0.000 1.077 173 T HN 0.322 nan 8.240 nan 0.000 0.531 174 S N 1.067 116.862 115.700 0.157 0.000 2.542 174 S HA 0.458 -17.866 4.470 -37.990 0.000 0.245 174 S C -0.582 173.952 174.600 -0.111 0.000 1.325 174 S CA -0.749 57.472 58.200 0.035 0.000 1.176 174 S CB 0.571 63.965 63.200 0.323 0.000 1.045 174 S HN 0.672 nan 8.310 nan 0.000 0.481 175 V N 4.269 124.080 119.914 -0.171 0.000 2.364 175 V HA 0.307 -18.367 4.120 -37.990 0.000 0.272 175 V C 0.133 176.144 176.094 -0.139 0.000 1.036 175 V CA -0.821 61.419 62.300 -0.101 0.000 0.880 175 V CB 1.255 33.069 31.823 -0.016 0.000 0.991 175 V HN 0.652 nan 8.190 nan 0.000 0.460 176 L N 6.532 127.687 121.223 -0.114 0.000 2.369 176 L HA 0.226 -18.228 4.340 -37.990 0.000 0.279 176 L C 0.871 177.733 176.870 -0.013 0.000 1.108 176 L CA 0.924 55.717 54.840 -0.078 0.000 0.852 176 L CB 1.282 43.291 42.059 -0.083 0.000 1.169 176 L HN 0.527 nan 8.230 nan 0.000 0.452 177 V N 5.327 125.251 119.914 0.016 0.000 2.426 177 V HA 0.383 -18.291 4.120 -37.990 0.000 0.242 177 V C 1.154 177.294 176.094 0.077 0.000 1.036 177 V CA 1.108 63.427 62.300 0.032 0.000 1.044 177 V CB -0.045 31.787 31.823 0.015 0.000 0.688 177 V HN 1.017 nan 8.190 nan 0.000 0.462 178 G N -1.296 107.593 108.800 0.148 0.000 2.345 178 G HA2 0.217 -18.617 3.960 -37.990 0.000 0.285 178 G HA3 0.217 -18.617 3.960 -37.990 0.000 0.285 178 G C -1.441 173.572 174.900 0.189 0.000 1.297 178 G CA -0.913 44.304 45.100 0.195 0.000 0.875 178 G HN 0.075 nan 8.290 nan 0.000 0.506 179 L N 0.855 122.091 121.223 0.020 0.000 2.456 179 L HA 0.457 -17.997 4.340 -37.990 0.000 0.272 179 L C 1.029 177.821 176.870 -0.130 0.000 1.189 179 L CA 1.308 56.004 54.840 -0.240 0.000 0.846 179 L CB 0.698 42.609 42.059 -0.247 0.000 1.111 179 L HN 2.130 nan 8.230 nan 0.000 0.475 180 A N 0.000 122.723 122.820 -0.162 0.000 2.254 180 A HA 0.000 -18.474 4.320 -37.990 0.000 0.244 180 A CA 0.000 51.995 52.037 -0.070 0.000 0.836 180 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 180 A HN 0.000 nan 8.150 nan 0.000 0.486